Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.4 M 0.26 V 0.13 I 0.1 T 0.06 C 0.01 C Shift Assignments>> CB :: 19.3538 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.6268 HB1 :: 1.5108 HB2 :: 1.5108 HB3 :: 1.5108 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.21 K 0.15 C 0.1 F 0.08 Y 0.07 N 0.06 R 0.05 C Shift Assignments>> C :: 172.776 CA :: 54.7208 CB :: 41.4108 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.6498 HA :: 4.6238 HB2 :: 2.6578 HB3 :: 2.5778 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.408 Ave N Shift Values>> N :: 120.73(4.2) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.22 E 0.1 M 0.1 R 0.04 C Shift Assignments>> C :: 172.795 CA :: 55.5088 CB :: 29.6228 CG :: 33.7638 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.3488 HA :: 4.3718 HB2 :: 2.0998 HB3 :: 1.9848 HG2 :: 2.3438 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.406 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.22 G 0.11 R 0.1 A 0.01 C Shift Assignments>> C :: 174.846 CA :: 54.4288 CB :: 43.4358 CG :: 26.7118 CD1 :: 26.5188 CD2 :: 23.6078 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.2758 HA :: 4.6658 HB2 :: 1.7198 HB3 :: 1.5088 HD11 :: 0.9218 HD12 :: 0.9218 HD13 :: 0.9218 HD21 :: 0.9138 HD22 :: 0.9138 HD23 :: 0.9138 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.558 Ave N Shift Values>> N :: 121.98(4.07) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.634 CA :: 60.4938 CB :: 71.0398 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.6608 HA :: 4.4578 HB :: 4.7428 HG21 :: 1.3348 HG22 :: 1.3348 HG23 :: 1.3348 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.406 Ave N Shift Values>> N :: 115.7(5.05) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 I 0.31 E 0.27 K 0.05 Q 0.01 C Shift Assignments>> C :: 176.679 CA :: 60.1138 CB :: 28.8778 CG :: 36.4658 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.0168 HA :: 3.9888 HB2 :: 2.0698 HG2 :: 2.3698 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.053 Ave N Shift Values>> N :: 120.68(3.68) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.24 K 0.06 Q 0.01 M 0.01 C Shift Assignments>> C :: 176.396 CA :: 59.4768 CB :: 29.2168 CG :: 36.5738 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.6658 HA :: 4.0888 HB2 :: 2.1128 HB3 :: 1.9568 HG2 :: 2.3488 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.929 Ave N Shift Values>> N :: 120.68(3.68) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.25 K 0.16 Q 0.15 I 0.08 M 0.03 R 0.01 HN Overlap>> 1.K77 1.K77 C Shift Assignments>> C :: 175.426 CA :: 59.2018 CB :: 29.2978 CG :: 34.9948 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.7268 HA :: 4.0168 HB2 :: 2.0748 HB3 :: 1.9518 HG2 :: 2.3468 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.631 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.92 C 0.07 C Shift Assignments>> C :: 174.972 CA :: 66.2438 CB :: 37.6528 CG1 :: 30.0558 CG2 :: 17.3308 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.3558 HA :: 3.6678 HB :: 1.9468 HG12 :: 1.7898 HG13 :: 1.1008 HG21 :: 1.1088 HG22 :: 1.1088 HG23 :: 1.1088 HD11 :: 0.8698 HD12 :: 0.8698 HD13 :: 0.8698 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.286 Ave N Shift Values>> N :: 121.6(4.72) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.3 I 0.05 C 0.02 C Shift Assignments>> C :: 178.227 CA :: 55.3388 CB :: 17.7468 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.0378 HA :: 4.1148 HB1 :: 1.5208 HB2 :: 1.5208 HB3 :: 1.5208 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.740 Ave N Shift Values>> N :: 123.23(3.7) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.22 I 0.09 Y 0.08 V 0.06 M 0.06 K 0.06 Q 0.03 F 0.03 W 0.01 HN Overlap>> 1.Q143 1.E114 1.Q143 1.E114 C Shift Assignments>> C :: 177.704 CA :: 59.4538 CG :: 35.5888 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.8478 HA :: 4.1628 HB2 :: 2.0978 HB3 :: 2.0178 HG2 :: 2.0148 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.942 Ave N Shift Values>> N :: 120.68(3.68) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 Y 0.23 F 0.02 C Shift Assignments>> C :: 175.906 CA :: 58.9768 CB :: 37.4318 CD1 :: 128.343 CD2 :: 128.343 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.6068 HA :: 5.0048 HB2 :: 3.5338 HB3 :: 3.4618 HD1 :: 7.1668 HD2 :: 7.1668 HE1 :: 7.2128 HE2 :: 7.2128 HZ :: 6.7078 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.640 Ave N Shift Values>> N :: 120.69(4.18) 1.K13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 176.515 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.2148 HA :: 4.0098 HB2 :: 1.9098 HG2 :: 0.6978 HD2 :: 1.2578 HD3 :: 1.1078 HE2 :: 2.5478 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.920 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 176.562 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.7328 HA :: 3.8078 HB2 :: 1.8978 HG2 :: 2.0778 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.254 Ave N Shift Values>> N :: 120.68(3.68) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.35 I 0.03 C 0.03 V 0.01 C Shift Assignments>> C :: 176.200 CA :: 55.2968 CB :: 18.4428 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.0278 HA :: 4.2028 HB1 :: 1.9258 HB2 :: 1.9258 HB3 :: 1.9258 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.803 Ave N Shift Values>> N :: 123.23(3.7) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 F 0.37 C 0.22 C Shift Assignments>> C :: 174.515 CA :: 61.9028 CB :: 39.7248 CE1 :: 129.482 CE2 :: 129.482 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.7548 HA :: 3.2708 HB2 :: 2.9218 HD1 :: 6.5058 HD2 :: 6.5058 HE1 :: 6.9738 HE2 :: 6.9738 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.544 Ave N Shift Values>> N :: 120.69(4.18) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.086 CA :: 61.6608 CB :: 63.2668 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.0948 HA :: 4.1188 HB2 :: 4.1028 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.660 Ave N Shift Values>> N :: 116.3(3.95) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 D 0.19 L 0.17 F 0.13 Y 0.08 C 0.08 I 0.05 R 0.03 N 0.03 C Shift Assignments>> C :: 174.982 CB :: 41.4138 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.4048 HA :: 3.9878 HB2 :: 1.6978 HB3 :: 1.4898 HG :: 1.3278 HD11 :: 0.6838 HD12 :: 0.6838 HD13 :: 0.6838 HD21 :: 0.8008 HD22 :: 0.8008 HD23 :: 0.8008 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.184 Ave N Shift Values>> N :: 121.98(4.07) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.78 F 0.18 G 0.02 C Shift Assignments>> C :: 173.816 CB :: 41.4328 CD1 :: 128.595 CD2 :: 128.595 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.0848 HA :: 3.8578 HB2 :: 2.631 HD1 :: 7.3118 HD2 :: 7.3118 HE1 :: 7.2768 HE2 :: 7.2768 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 114.926 Ave N Shift Values>> N :: 120.69(4.18) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 N 0.19 I 0.19 F 0.15 C 0.11 D 0.07 L 0.01 E 0.01 C Shift Assignments>> C :: 174.355 CB :: 39.0518 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.7588 HA :: 4.5518 HB2 :: 2.4478 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 116.333 Ave N Shift Values>> N :: 120.73(4.2) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.37 R 0.22 M 0.01 C Shift Assignments>> C :: 175.352 CA :: 58.4158 CB :: 32.6218 CG :: 24.1018 CD :: 28.1138 CE :: 41.9438 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.6578 HA :: 3.9788 HB2 :: 1.8628 HG2 :: 1.5388 HD2 :: 1.8878 HE2 :: 2.9678 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.905 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.35 D 0.27 C 0.13 L 0.07 Y 0.06 F 0.06 K 0.01 C Shift Assignments>> C :: 174.872 CA :: 52.9928 CB :: 39.6798 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.1708 HA :: 4.5878 HB2 :: 2.7078 HB3 :: 2.2978 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.617 Ave N Shift Values>> N :: 120.73(4.2) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 C 0.22 L 0.03 A 0.02 P 0.02 C Shift Assignments>> C :: 172.439 CA :: 47.3378 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.7238 HA2 :: 3.8868 HA3 :: 3.8808 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.896 Ave N Shift Values>> N :: 109.91(4.29) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.19 L 0.13 C 0.12 F 0.08 Y 0.07 K 0.05 C Shift Assignments>> C :: 174.627 CA :: 53.8208 CB :: 40.4658 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.4838 HA :: 4.4938 HB2 :: 3.0608 HB3 :: 2.4508 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.446 Ave N Shift Values>> N :: 120.73(4.2) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.09 C 0.08 R 0.04 C Shift Assignments>> C :: 170.854 CA :: 45.2538 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.6268 HA2 :: 4.3938 HA3 :: 3.7288 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.712 Ave N Shift Values>> N :: 109.91(4.29) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 V 0.01 C Shift Assignments>> C :: 170.112 CB :: 72.5468 CG2 :: 21.7198 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.2408 HA :: 5.4288 HB :: 3.8598 HG21 :: 1.0698 HG22 :: 1.0698 HG23 :: 1.0698 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.977 Ave N Shift Values>> N :: 115.7(5.05) 1.I27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 173.259 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.9298 HA :: 4.8338 HB :: 1.8038 HG12 :: 1.2588 HG13 :: 0.9878 HG21 :: 0.3518 HG22 :: 0.3518 HG23 :: 0.3518 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.544 Ave N Shift Values>> N :: 121.6(4.72) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.729 CA :: 59.1738 CB :: 72.1978 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.3888 HA :: 4.8678 HB :: 4.8228 HG21 :: 1.2978 HG22 :: 1.2978 HG23 :: 1.2978 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.935 Ave N Shift Values>> N :: 115.7(5.05) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 174.376 CA :: 66.4158 CB :: 68.1808 CG2 :: 23.4908 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.1708 HA :: 3.7388 HB :: 4.1838 HG21 :: 1.1998 HG22 :: 1.1998 HG23 :: 1.1998 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.731 Ave N Shift Values>> N :: 115.7(5.05) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.37 R 0.17 M 0.02 C Shift Assignments>> C :: 177.096 CA :: 59.2648 CB :: 32.4218 CG :: 24.6968 CD :: 28.9608 CE :: 41.8798 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.6038 HA :: 4.1078 HB2 :: 1.8228 HG2 :: 1.4218 HD2 :: 1.6858 HE2 :: 2.9798 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.172 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 F 0.23 I 0.23 C 0.2 E 0.03 L 0.01 C Shift Assignments>> C :: 176.336 CA :: 59.5238 CG :: 38.8128 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.7168 HA :: 4.1198 HB2 :: 2.7148 HG2 :: 2.4038 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.065 Ave N Shift Values>> N :: 120.68(3.68) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.32 R 0.05 G 0.02 C Shift Assignments>> C :: 176.129 CA :: 57.7408 CB :: 42.2968 CG :: 25.9618 CD1 :: 25.8618 CD2 :: 23.5738 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.6388 HA :: 4.0978 HB2 :: 1.8158 HB3 :: 1.3948 HG :: 0.5868 HD11 :: 0.6208 HD12 :: 0.6208 HD13 :: 0.6208 HD21 :: 0.6018 HD22 :: 0.6018 HD23 :: 0.6018 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.776 Ave N Shift Values>> N :: 121.98(4.07) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.3 G 0.25 C 0.23 A 0.1 N 0.04 D 0.01 L 0.01 C Shift Assignments>> C :: 172.329 CA :: 48.2338 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.7038 HA2 :: 3.9738 HA3 :: 3.5418 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.213 Ave N Shift Values>> N :: 109.91(4.29) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 66.7648 CB :: 68.6728 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.9948 HA :: 3.9408 HB :: 4.3668 HG21 :: 1.2878 HG22 :: 1.2878 HG23 :: 1.2878 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.782 Ave N Shift Values>> N :: 115.7(5.05) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.04 I 0.03 C Shift Assignments>> C :: 176.416 CA :: 66.5858 CB :: 31.4628 CG2 :: 20.5538 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.8458 HA :: 3.6148 HB :: 2.0888 HG11 :: 0.8688 HG12 :: 0.8688 HG13 :: 0.8688 HG21 :: 0.5318 HG22 :: 0.5318 HG23 :: 0.5318 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.773 Ave N Shift Values>> N :: 121.02(4.96) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.34 I 0.06 V 0.06 C Shift Assignments>> C :: 176.427 CA :: 59.0398 CG :: 32.9598 CE :: 17.4538 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.6078 HA :: 4.1078 HB2 :: 1.6478 HG2 :: 2.4908 HE1 :: 1.8768 HE2 :: 1.8768 HE3 :: 1.8768 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.819 Ave N Shift Values>> N :: 120.1(3.88) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.36 G 0.1 K 0.08 C Shift Assignments>> C :: 178.461 CA :: 59.2508 CB :: 29.5288 CG :: 29.3938 CD :: 43.3388 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.5168 HA :: 4.7788 HB2 :: 1.9028 HG2 :: 1.8178 HD2 :: 3.2908 HD3 :: 3.1358 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.513 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.053 CA :: 61.2398 CB :: 63.1948 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.9658 HA :: 4.4128 HB2 :: 4.0548 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.269 Ave N Shift Values>> N :: 116.3(3.95) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.25 A 0.09 R 0.02 G 0.01 C Shift Assignments>> C :: 174.161 CA :: 54.5358 CB :: 42.0178 CG :: 25.9148 CD1 :: 25.6788 CD2 :: 22.4138 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.4338 HA :: 4.4918 HB2 :: 1.8358 HG :: 0.8018 HD11 :: 0.8268 HD12 :: 0.8268 HD13 :: 0.8268 HD21 :: 0.8108 HD22 :: 0.8108 HD23 :: 0.8108 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.296 Ave N Shift Values>> N :: 121.98(4.07) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 171.564 CA :: 45.4398 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.8938 HA2 :: 4.2518 HA3 :: 3.7918 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.425 Ave N Shift Values>> N :: 109.91(4.29) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 C 0.25 Q 0.24 K 0.14 E 0.07 R 0.01 C Shift Assignments>> C :: 171.332 CA :: 54.4658 CB :: 30.6968 CG :: 33.5098 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.7978 HA :: 4.4858 HB2 :: 1.6168 HG2 :: 2.1668 HG3 :: 2.1138 HE21 :: 7.4098 HE22 :: 6.7788 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.557 NE2 :: 110.556 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.7018 HA :: 4.3298 HB2 :: 2.6418 HD21 :: 7.7668 HD22 :: 6.9678 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.151 ND2 :: 114.422 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.33 P 0.26 C 0.14 W 0.07 I 0.06 R 0.03 E 0.02 K 0.02 M 0.01 H 0.01 C Shift Assignments>> C :: 174.906 CA :: 61.9858 CB :: 31.9148 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.7228 HB2 :: 1.9038 HG2 :: 1.9418 HD2 :: 3.5758 HD3 :: 3.2618 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.336 CA :: 60.5658 CB :: 70.7718 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.6648 HA :: 4.4338 HB :: 4.7188 HG21 :: 1.4328 HG22 :: 1.4328 HG23 :: 1.4328 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.272 Ave N Shift Values>> N :: 115.7(5.05) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.3 I 0.26 K 0.05 Q 0.01 M 0.01 C Shift Assignments>> C :: 176.176 CA :: 59.9988 CB :: 29.4078 CG :: 36.3798 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.8228 HA :: 3.9828 HB2 :: 1.4588 HG2 :: 2.3548 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.212 Ave N Shift Values>> N :: 120.68(3.68) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.38 I 0.03 C 0.03 HN Overlap>> 1.A88 1.A88 C Shift Assignments>> C :: 177.394 CA :: 55.0398 CB :: 18.1898 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.2698 HA :: 4.0878 HB1 :: 1.3958 HB2 :: 1.3958 HB3 :: 1.3958 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.147 Ave N Shift Values>> N :: 123.23(3.7) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.23 K 0.22 E 0.11 R 0.06 I 0.03 M 0.01 HN Overlap>> 1.K75 1.K75 C Shift Assignments>> C :: 177.405 CA :: 58.9238 CB :: 28.2468 CG :: 33.9888 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.6948 HA :: 3.9848 HB2 :: 1.8868 HG2 :: 2.4058 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.332 Ave N Shift Values>> N :: 120.68(3.68) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 L 0.23 R 0.23 C 0.17 I 0.05 HN Overlap>> 1.D50 1.D50 C Shift Assignments>> C :: 175.752 CA :: 57.8508 CB :: 42.1988 CG :: 25.8498 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.1268 HA :: 4.0138 HB2 :: 2.0508 HG :: 1.0458 HD11 :: 0.7938 HD12 :: 0.7938 HD13 :: 0.7938 HD21 :: 0.6978 HD22 :: 0.6978 HD23 :: 0.6978 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.439 Ave N Shift Values>> N :: 121.98(4.07) 1.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.2 I 0.18 E 0.16 F 0.13 M 0.02 K 0.01 C Shift Assignments>> C :: 175.703 CA :: 59.1438 CG :: 37.2758 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.2468 HA :: 3.8418 HB2 :: 1.8108 HG2 :: 2.4358 HE21 :: 7.5158 HE22 :: 6.9308 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.775 NE2 :: 112.455 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.22 C 0.17 D 0.11 L 0.09 I 0.05 K 0.05 N 0.03 HN Overlap>> 1.L48 1.L48 C Shift Assignments>> CA :: 57.1128 CB :: 40.0358 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.1208 HA :: 4.4378 HB2 :: 2.8628 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.405 Ave N Shift Values>> N :: 120.73(4.2) 1.M51 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.9218 HA :: 4.0798 HB2 :: 1.9378 HB3 :: 1.6278 HG2 :: 2.4078 HG3 :: 2.1978 HE1 :: 1.6978 HE2 :: 1.6978 HE3 :: 1.6978 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 118.728 Ave N Shift Values>> N :: 120.1(3.88) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 174.965 CA :: 64.1228 CB :: 36.377 CG2 :: 16.2578 CD1 :: 11.4728 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.5878 HA :: 3.7538 HB :: 2.0858 HG12 :: 1.5958 HG13 :: 1.2778 HG21 :: 0.7698 HG22 :: 0.7698 HG23 :: 0.7698 HD11 :: 0.6988 HD12 :: 0.6988 HD13 :: 0.6988 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.735 Ave N Shift Values>> N :: 121.6(4.72) 1.N53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.23 N 0.2 C 0.17 Y 0.17 F 0.09 E 0.06 D 0.02 HN Overlap>> 1.R106 1.R106 C Shift Assignments>> C :: 174.533 CB :: 37.9058 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.7088 HA :: 4.4348 HB2 :: 2.9978 HB3 :: 2.8708 HD21 :: 7.8368 HD22 :: 6.9718 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.691 ND2 :: 110.953 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.27 Y 0.11 I 0.08 M 0.07 K 0.05 F 0.04 V 0.03 Q 0.02 HN Overlap>> 1.Y99 1.Y99 C Shift Assignments>> CA :: 58.6148 CG :: 35.9758 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.6898 HA :: 4.0438 HB2 :: 1.8668 HG2 :: 2.3468 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 115.838 Ave N Shift Values>> N :: 120.68(3.68) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.82 C 0.13 I 0.02 L 0.01 C Shift Assignments>> C :: 172.915 CA :: 60.9138 CG1 :: 22.5128 CG2 :: 20.8048 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.2148 HA :: 4.2588 HB :: 2.1608 HG11 :: 0.8278 HG12 :: 0.8278 HG13 :: 0.8278 HG21 :: 0.8788 HG22 :: 0.8788 HG23 :: 0.8788 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 110.912 Ave N Shift Values>> N :: 121.02(4.96) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 N 0.22 C 0.12 L 0.11 F 0.09 Y 0.08 K 0.03 C Shift Assignments>> C :: 173.361 CA :: 53.8648 CB :: 40.1588 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.7608 HA :: 4.5098 HB2 :: 3.0068 HB3 :: 2.7238 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.629 Ave N Shift Values>> N :: 120.73(4.2) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 M 0.38 C 0.04 L 0.01 C Shift Assignments>> C :: 175.842 CA :: 54.2908 CB :: 19.4558 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.2438 HA :: 4.2228 HB1 :: 1.5318 HB2 :: 1.5318 HB3 :: 1.5318 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.226 Ave N Shift Values>> N :: 123.23(3.7) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 D 0.28 C 0.13 L 0.07 Y 0.06 F 0.06 K 0.01 C Shift Assignments>> C :: 175.471 CA :: 52.7878 CB :: 39.7758 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.2578 HA :: 4.6198 HB2 :: 3.0668 HB3 :: 2.6918 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.496 Ave N Shift Values>> N :: 120.73(4.2) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 C 0.17 L 0.04 HN Overlap>> 1.T62 1.T62 C Shift Assignments>> C :: 172.107 CA :: 46.9268 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.6128 HA2 :: 3.8788 HA3 :: 3.8278 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.087 Ave N Shift Values>> N :: 109.91(4.29) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.21 C 0.2 N 0.19 Y 0.16 E 0.09 F 0.08 D 0.02 M 0.01 C Shift Assignments>> C :: 174.007 CB :: 37.6628 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.1948 HA :: 4.6068 HB2 :: 3.3368 HB3 :: 2.6538 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.324 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 170.445 CA :: 45.4348 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.5728 HA2 :: 4.2558 HA3 :: 3.4938 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.871 Ave N Shift Values>> N :: 109.91(4.29) 1.T62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 V 0.01 HN Overlap>> 1.G59 1.G59 C Shift Assignments>> C :: 170.378 CB :: 72.1128 CG2 :: 22.1088 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.6938 HA :: 4.7958 HB :: 4.0208 HG21 :: 1.1598 HG22 :: 1.1598 HG23 :: 1.1598 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 108.099 Ave N Shift Values>> N :: 115.7(5.05) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 C 0.44 A 0.01 C Shift Assignments>> C :: 172.687 CA :: 58.9958 CG1 :: 27.365 CG2 :: 18.3588 CD1 :: 15.3698 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.8238 HA :: 5.2228 HB :: 2.1488 HG13 :: 0.9158 HG21 :: 1.1978 HG22 :: 1.1978 HG23 :: 1.1978 HD11 :: 0.3718 HD12 :: 0.3718 HD13 :: 0.3718 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.323 Ave N Shift Values>> N :: 121.6(4.72) 1.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 C 0.13 N 0.09 R 0.07 K 0.07 F 0.03 G 0.03 Y 0.02 C Shift Assignments>> C :: 173.494 CA :: 51.8118 CB :: 42.2468 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.8928 HA :: 5.4908 HB2 :: 3.1518 HB3 :: 2.8708 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 127.718 Ave N Shift Values>> N :: 120.73(4.2) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 F 0.41 H 0.01 C Shift Assignments>> CB :: 35.6308 CD1 :: 129.971 CD2 :: 129.971 CE1 :: 128.531 CE2 :: 128.531 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.9878 HA :: 3.7838 HB2 :: 2.8208 HB3 :: 2.0848 HD1 :: 6.7628 HD2 :: 6.7628 HE1 :: 7.2108 HE2 :: 7.2108 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.282 Ave N Shift Values>> N :: 120.69(4.18) 1.P66 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 3.8528 HB2 :: 2.1578 HB3 :: 1.8038 HG2 :: 1.3648 HD2 :: 3.7078 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E67 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.1738 HA :: 4.4498 HB2 :: 1.7678 HB3 :: 1.7678 HG2 :: 2.6078 HG3 :: 2.2878 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.980 Ave N Shift Values>> N :: 120.68(3.68) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 Y 0.25 H 0.03 W 0.01 C Shift Assignments>> CD1 :: 129.642 CD2 :: 129.642 CE1 :: 129.082 CE2 :: 129.082 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.6708 HA :: 3.6278 HB2 :: 3.1278 HB3 :: 2.8278 HD1 :: 6.9108 HD2 :: 6.9108 HE1 :: 7.1818 HE2 :: 7.1818 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 122.872 Ave N Shift Values>> N :: 120.69(4.18) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 L 0.14 E 0.01 HN Overlap>> 2.R16 2.R16 C Shift Assignments>> CB :: 38.6428 CD1 :: 25.5958 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.6748 HA :: 3.9398 HB2 :: 1.3058 HG :: 0.6778 HD11 :: 0.8388 HD12 :: 0.8388 HD13 :: 0.8388 HD21 :: 0.0638 HD22 :: 0.0638 HD23 :: 0.0638 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.155 Ave N Shift Values>> N :: 121.98(4.07) 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.7 V 0.19 I 0.06 S 0.02 P 0.01 C Shift Assignments>> CB :: 67.8278 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.5458 HA :: 3.4478 HB :: 4.1948 HG21 :: 1.2488 HG22 :: 1.2488 HG23 :: 1.2488 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.017 Ave N Shift Values>> N :: 115.7(5.05) 1.M71 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.6178 HA :: 3.4178 HB2 :: 1.7678 HG2 :: 2.0978 HE1 :: 1.3978 HE2 :: 1.3978 HE3 :: 1.3978 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.160 Ave N Shift Values>> N :: 120.1(3.88) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 V 0.18 W 0.13 R 0.09 K 0.08 E 0.07 M 0.06 H 0.05 I 0.04 P 0.03 Q 0.02 C Shift Assignments>> C :: 175.697 CA :: 60.0268 CG :: 31.9708 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.1888 HA :: 3.6478 HB2 :: 1.0678 HB3 :: 0.9978 HG2 :: 1.4578 HG3 :: 1.3778 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.879 Ave N Shift Values>> N :: 120.1(3.88) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.34 A 0.33 I 0.26 V 0.03 T 0.01 C Shift Assignments>> C :: 177.075 CB :: 18.2718 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.8968 HA :: 4.0248 HB1 :: 1.3728 HB2 :: 1.3728 HB3 :: 1.3728 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.060 Ave N Shift Values>> N :: 123.23(3.7) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 L 0.35 G 0.13 K 0.04 I 0.02 C Shift Assignments>> C :: 175.040 CG :: 27.3618 CD :: 43.7328 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.4768 HA :: 3.7378 HB2 :: 1.4878 HB3 :: 1.3178 HG2 :: 1.0778 HD2 :: 2.7378 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 116.115 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 F 0.18 Y 0.12 L 0.1 C 0.08 K 0.08 I 0.07 N 0.06 HN Overlap>> 1.E47 1.E47 C Shift Assignments>> C :: 174.877 CE :: 40.7878 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.7728 HA :: 3.9348 HB2 :: 1.8288 HG2 :: 1.4908 HD2 :: 1.6878 HE2 :: 3.5488 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.389 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.42 A 0.07 I 0.02 HN Overlap>> 1.L112 1.L112 C Shift Assignments>> C :: 173.683 CA :: 56.4598 CG :: 32.1808 CE :: 17.0608 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.9748 HA :: 4.3438 HB2 :: 2.1528 HB3 :: 2.1098 HG2 :: 2.6608 HG3 :: 2.6188 HE1 :: 2.0868 HE2 :: 2.0868 HE3 :: 2.0868 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.535 Ave N Shift Values>> N :: 120.1(3.88) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.18 M 0.03 HN Overlap>> 1.Q8 1.Q8 C Shift Assignments>> C :: 173.704 CA :: 56.8018 CB :: 32.7798 CG :: 24.5088 CD :: 28.8688 CE :: 41.9038 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.7548 HA :: 4.2988 HB2 :: 1.8628 HB3 :: 1.8208 HG2 :: 1.4828 HD2 :: 1.6868 HE2 :: 2.9838 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.562 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.17 C 0.11 N 0.11 K 0.1 F 0.09 Y 0.08 R 0.02 HN Overlap>> 2.E27 2.E25 2.E27 2.E25 C Shift Assignments>> C :: 173.716 CA :: 54.3988 CB :: 40.8618 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.1648 HA :: 4.7048 HB2 :: 2.8028 HB3 :: 2.7438 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.459 Ave N Shift Values>> N :: 120.73(4.2) 1.T79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 171.541 CA :: 62.1658 CB :: 69.7638 CG2 :: 21.4248 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.0398 HA :: 4.3208 HB :: 4.2538 HG21 :: 1.2238 HG22 :: 1.2238 HG23 :: 1.2238 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.759 Ave N Shift Values>> N :: 115.7(5.05) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.18 C 0.11 K 0.11 N 0.1 F 0.09 Y 0.08 R 0.02 C Shift Assignments>> C :: 173.897 CA :: 54.4298 CB :: 40.9508 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.4268 HA :: 4.7098 HB2 :: 2.7928 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.666 Ave N Shift Values>> N :: 120.73(4.2) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.R126 1.R126 C Shift Assignments>> C :: 172.788 CA :: 59.4528 CB :: 63.0578 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.4558 HA :: 4.4138 HB2 :: 3.9998 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.057 Ave N Shift Values>> N :: 116.3(3.95) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.16 K 0.06 M 0.03 Q 0.01 C Shift Assignments>> C :: 175.133 CA :: 58.6118 CB :: 29.7828 CG :: 36.6058 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.5098 HA :: 4.1568 HB2 :: 2.1328 HG2 :: 2.3588 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.235 Ave N Shift Values>> N :: 120.68(3.68) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.32 I 0.15 K 0.09 Q 0.05 M 0.03 HN Overlap>> 1.E123 1.E123 C Shift Assignments>> C :: 176.436 CA :: 59.2618 CB :: 29.5468 CG :: 35.8858 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.2248 HA :: 4.1048 HB2 :: 2.0948 HG2 :: 2.3658 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.203 Ave N Shift Values>> N :: 120.68(3.68) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 I 0.17 M 0.05 K 0.04 Q 0.02 HN Overlap>> 1.E139 1.E139 C Shift Assignments>> C :: 177.343 CA :: 59.6828 CB :: 30.3448 CG :: 36.2148 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.1158 HA :: 4.1448 HB2 :: 2.1508 HG2 :: 2.4798 HG3 :: 2.3118 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.902 Ave N Shift Values>> N :: 120.68(3.68) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 174.656 CA :: 65.6048 CB :: 37.4178 CG1 :: 29.7868 CG2 :: 18.5638 CD1 :: 13.3228 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.0018 HA :: 4.0898 HB :: 2.2168 HG12 :: 1.9488 HG13 :: 0.9628 HG21 :: 1.1078 HG22 :: 1.1078 HG23 :: 1.1078 HD11 :: 0.7028 HD12 :: 0.7028 HD13 :: 0.7028 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.580 Ave N Shift Values>> N :: 121.6(4.72) 1.R86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.38 K 0.08 G 0.06 C Shift Assignments>> CA :: 60.3318 CB :: 29.9378 CG :: 27.3348 CD :: 42.9598 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.3748 HA :: 4.1548 HB2 :: 2.0668 HB3 :: 1.8628 HG2 :: 1.6538 HG3 :: 1.5228 HD2 :: 2.9658 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.213 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.17 K 0.07 Q 0.03 M 0.03 C Shift Assignments>> CA :: 59.2028 CB :: 29.6808 CG :: 36.2078 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.3608 HA :: 4.0938 HB2 :: 2.0958 HG2 :: 2.3498 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.579 Ave N Shift Values>> N :: 120.68(3.68) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.42 C 0.03 I 0.02 HN Overlap>> 1.A46 1.A46 C Shift Assignments>> C :: 176.595 CA :: 54.9348 CB :: 18.5808 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.3528 HA :: 4.1738 HB1 :: 1.9338 HB2 :: 1.9338 HB3 :: 1.9338 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.095 Ave N Shift Values>> N :: 123.23(3.7) 1.F89 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 Y 0.24 F 0.04 C Shift Assignments>> C :: 173.566 CA :: 61.8048 CB :: 38.9878 CE1 :: 126.947 CE2 :: 126.947(S) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.8348 HA :: 3.3128 HB2 :: 3.0008 HD1 :: 6.5598 HD2 :: 6.5598 HE1 :: 7.0808 HE2 :: 7.0808 HZ :: 7.2848 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.860 Ave N Shift Values>> N :: 120.69(4.18) 1.R90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.12 G 0.07 C Shift Assignments>> C :: 174.665 CA :: 58.3618 CB :: 30.3938 CG :: 27.8308 CD :: 43.3538 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.6278 HA :: 3.9408 HB2 :: 1.9898 HB3 :: 1.9528 HG2 :: 1.9688 HG3 :: 1.7988 HD2 :: 3.2628 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 114.460 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 174.176 CA :: 65.6048 CB :: 31.0978 CG1 :: 22.5558 CG2 :: 20.9048 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.4118 HA :: 3.5488 HB :: 2.2488 HG11 :: 1.0318 HG12 :: 1.0318 HG13 :: 1.0318 HG21 :: 0.7098 HG22 :: 0.7098 HG23 :: 0.7098 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.632 Ave N Shift Values>> N :: 121.02(4.96) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.49 Y 0.28 C 0.21 C Shift Assignments>> C :: 173.432 CA :: 60.5698 CB :: 41.0488 CD1 :: 130.697 CD2 :: 130.697 CE1 :: 129.847 CE2 :: 129.847 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.2058 HA :: 4.1938 HB2 :: 2.7418 HD1 :: 7.5308 HD2 :: 7.5308 HE1 :: 7.2868 HE2 :: 7.2868 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 114.928 Ave N Shift Values>> N :: 120.69(4.18) 1.D93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.18 C 0.15 Y 0.06 F 0.05 L 0.03 C Shift Assignments>> C :: 174.487 CA :: 52.4208 CB :: 38.8108 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.8908 HA :: 4.5588 HB2 :: 2.2178 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 114.746 Ave N Shift Values>> N :: 120.73(4.2) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.39 R 0.16 M 0.02 C Shift Assignments>> C :: 175.567 CA :: 59.3298 CB :: 32.5108 CG :: 23.7708 CD :: 28.2778 CE :: 41.5298 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.4178 HA :: 3.8858 HB2 :: 1.8608 HG2 :: 1.5198 HG3 :: 1.4738 HD2 :: 1.6468 HD3 :: 1.4968 HE2 :: 2.8508 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.290 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.24 C 0.13 L 0.1 F 0.09 Y 0.09 K 0.02 C Shift Assignments>> C :: 175.057 CA :: 53.9748 CB :: 39.9358 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.4428 HA :: 4.5038 HB2 :: 2.6828 HB3 :: 2.1948 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.716 Ave N Shift Values>> N :: 120.73(4.2) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 C 0.17 L 0.04 C Shift Assignments>> C :: 172.324 CA :: 46.9648 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.9008 HA2 :: 3.9218 HA3 :: 3.8578 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.038 Ave N Shift Values>> N :: 109.91(4.29) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.23 D 0.05 Y 0.04 E 0.02 F 0.02 M 0.02 C Shift Assignments>> C :: 173.111 CA :: 51.9718 CB :: 37.3228 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.4328 HA :: 4.6208 HB2 :: 3.3158 HB3 :: 2.6908 HD21 :: 8.0918 HD22 :: 7.4058 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.490 ND2 :: 116.123 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.17 R 0.12 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 169.922 CA :: 44.6868 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.7648 HA2 :: 4.0968 HA3 :: 3.4538 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.415 Ave N Shift Values>> N :: 109.91(4.29) 1.Y99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.5 C 0.42 G 0.07 HN Overlap>> 1.E54 1.E54 C Shift Assignments>> C :: 171.883 CA :: 55.7868 CB :: 42.7778 CD1 :: 131.470 CD2 :: 131.470 CE1 :: 116.395 CE2 :: 116.395 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.6948 HA :: 5.0578 HB2 :: 2.5608 HB3 :: 2.5378 HD1 :: 6.7708 HD2 :: 6.7708 HE1 :: 6.9438 HE2 :: 6.9438 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 115.788 Ave N Shift Values>> N :: 120.79(4.69) 1.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 172.814 CA :: 61.4788 CB :: 39.6218 CG1 :: 26.7908 CG2 :: 17.5398 CD1 :: 16.1228 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 10.2758 HA :: 4.7148 HB :: 1.9998 HG12 :: 1.5078 HG13 :: 0.6148 HG21 :: 1.1548 HG22 :: 1.1548 HG23 :: 1.1548 HD11 :: 0.6218 HD12 :: 0.6218 HD13 :: 0.6218 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.892 Ave N Shift Values>> N :: 121.6(4.72) 1.S101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.86 T 0.13 C Shift Assignments>> C :: 172.611 CA :: 55.3568 CB :: 66.6608 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.9958 HA :: 5.0128 HB2 :: 4.0118 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 123.234 Ave N Shift Values>> N :: 116.3(3.95) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 A 0.22 I 0.07 C 0.03 C Shift Assignments>> C :: 176.445 CA :: 55.9148 CB :: 17.7798 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.3348 HA :: 3.9268 HB1 :: 1.5048 HB2 :: 1.5048 HB3 :: 1.5048 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.755 Ave N Shift Values>> N :: 123.23(3.7) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.41 C 0.03 I 0.02 HN Overlap>> 1.Y138 2.N7 1.Y138 2.N7 C Shift Assignments>> C :: 178.770 CA :: 54.8718 CB :: 18.3008 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.3158 HA :: 4.0298 HB1 :: 1.4298 HB2 :: 1.4298 HB3 :: 1.4298 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.198 Ave N Shift Values>> N :: 123.23(3.7) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 C 0.23 I 0.19 F 0.18 E 0.09 M 0.01 C Shift Assignments>> C :: 176.136 CA :: 59.0858 CG :: 37.9988 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.9448 HA :: 4.0258 HB2 :: 1.8718 HG2 :: 2.6128 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.337 Ave N Shift Values>> N :: 120.68(3.68) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.35 R 0.02 G 0.01 C Shift Assignments>> C :: 175.538 CA :: 57.9358 CB :: 42.1528 CG :: 26.6848 CD1 :: 23.8488 CD2 :: 23.777 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.6268 HA :: 4.1598 HB2 :: 1.9418 HG :: 1.5638 HD11 :: 0.7698 HD12 :: 0.7698 HD13 :: 0.7698 HD21 :: 0.7538 HD22 :: 0.7538 HD23 :: 0.7538 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.144 Ave N Shift Values>> N :: 121.98(4.07) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.1 K 0.05 HN Overlap>> 1.N53 1.N53 C Shift Assignments>> C :: 175.898 CA :: 59.8628 CB :: 30.0268 CG :: 27.4768 CD :: 43.4158 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.7128 HA :: 3.8018 HB2 :: 1.9498 HB3 :: 1.7308 HG2 :: 1.6418 HD2 :: 3.2588 HD3 :: 3.1358 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.740 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.38 C 0.32 W 0.28 C Shift Assignments>> C :: 175.029 CA :: 59.0188 CB :: 28.6158 CD2 :: 118.538 CE1 :: 134.929 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.8868 HA :: 4.3998 HB2 :: 3.4228 HB3 :: 3.3728 HD2 :: 7.2578 HE1 :: 8.5098 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.720 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 175.248 CA :: 66.5638 CB :: 31.5708 CG1 :: 23.7288 CG2 :: 20.5588 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.4398 HA :: 3.5928 HB :: 2.0938 HG11 :: 1.0148 HG12 :: 1.0148 HG13 :: 1.0148 HG21 :: 0.4988 HG22 :: 0.4988 HG23 :: 0.4988 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.959 Ave N Shift Values>> N :: 121.02(4.96) 1.M109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 M 0.37 A 0.04 I 0.01 C Shift Assignments>> C :: 176.437 CA :: 57.3908 CB :: 29.5328 CG :: 32.3898 CE :: 16.9208 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.4358 HA :: 4.2358 HB2 :: 2.3128 HG2 :: 2.7948 HG3 :: 2.3318 HE1 :: 1.8318 HE2 :: 1.8318 HE3 :: 1.8318 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.295 Ave N Shift Values>> N :: 120.1(3.88) 1.T110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 175.497 CA :: 66.5808 CB :: 68.5218 CG2 :: 21.3928 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.1258 HA :: 4.0568 HB :: 4.2578 HG21 :: 1.2748 HG22 :: 1.2748 HG23 :: 1.2748 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.318 Ave N Shift Values>> N :: 115.7(5.05) 1.N111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.2 N 0.14 F 0.13 E 0.1 D 0.07 I 0.03 M 0.02 L 0.01 C Shift Assignments>> CA :: 55.8368 CB :: 37.9678 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.9988 HA :: 4.4508 HB2 :: 2.7928 HD21 :: 7.5168 HD22 :: 6.7198 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.630 ND2 :: 111.625 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.24 A 0.11 R 0.06 G 0.03 HN Overlap>> 1.M76 1.M76 C Shift Assignments>> C :: 174.584 CA :: 54.8318 CB :: 42.5438 CG :: 26.2718 CD1 :: 25.9018 CD2 :: 22.0388 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.9058 HA :: 4.3308 HB2 :: 1.9378 HB3 :: 1.6348 HG :: 1.6608 HD11 :: 0.8158 HD12 :: 0.8158 HD13 :: 0.8158 HD21 :: 0.7718 HD22 :: 0.7718 HD23 :: 0.7718 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.455 Ave N Shift Values>> N :: 121.98(4.07) 1.G113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 171.823 CA :: 45.5118 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.9138 HA2 :: 4.1398 HA3 :: 3.7798 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.043 Ave N Shift Values>> N :: 109.91(4.29) 1.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.25 M 0.18 Q 0.15 K 0.1 HN Overlap>> 1.Q143 1.Q143 1.E11 1.E11 C Shift Assignments>> C :: 172.814 CA :: 55.1648 CB :: 30.5298 CG :: 35.2058 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.8588 HA :: 4.3238 HB2 :: 1.7328 HG2 :: 2.1188 HG3 :: 1.9848 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.028 Ave N Shift Values>> N :: 120.68(3.68) 1.K115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.33 R 0.18 M 0.04 C Shift Assignments>> C :: 172.455 CA :: 55.2348 CB :: 31.7618 CG :: 24.3778 CD :: 28.8418 CE :: 41.4828 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.6538 HA :: 4.3778 HB2 :: 1.7448 HB3 :: 1.6408 HG2 :: 1.2958 HD2 :: 1.6378 HE2 :: 2.9508 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.982 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 G 0.24 C 0.2 R 0.01 A 0.01 C Shift Assignments>> C :: 175.378 CA :: 54.1328 CB :: 44.1758 CG :: 26.9828 CD1 :: 24.0658 CD2 :: 23.7548 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.0528 HA :: 4.6688 HB2 :: 1.5498 HB3 :: 1.3748 HG :: 0.6798 HD11 :: 0.6908 HD12 :: 0.6908 HD13 :: 0.6908 HD21 :: 0.6898 HD22 :: 0.6898 HD23 :: 0.6898 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.274 Ave N Shift Values>> N :: 121.98(4.07) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> CA :: 60.9128 CB :: 70.9388 CG2 :: 21.5258 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.1258 HA :: 4.4238 HB :: 4.7248 HG21 :: 1.3388 HG22 :: 1.3388 HG23 :: 1.3388 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.635 Ave N Shift Values>> N :: 115.7(5.05) 1.D118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 F 0.25 C 0.19 I 0.09 D 0.06 L 0.05 N 0.02 E 0.01 K 0.01 C Shift Assignments>> C :: 175.917 CA :: 57.6808 CB :: 39.5228 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.9128 HA :: 4.2238 HB2 :: 3.0378 HB3 :: 2.6168 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.870 Ave N Shift Values>> N :: 120.73(4.2) 1.E119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.28 I 0.22 K 0.09 Q 0.04 M 0.01 C Shift Assignments>> C :: 176.438 CA :: 59.7978 CB :: 28.7848 CG :: 35.8818 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.6268 HA :: 4.1258 HB2 :: 2.3388 HB3 :: 2.0548 HG2 :: 2.3498 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.815 Ave N Shift Values>> N :: 120.68(3.68) 1.E120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.3 E 0.21 M 0.02 HN Overlap>> 2.A6 2.A6 C Shift Assignments>> C :: 176.259 CA :: 59.5158 CB :: 30.8308 CG :: 38.2848 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.7748 HA :: 3.9208 HB2 :: 2.1208 HG2 :: 2.3668 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.193 Ave N Shift Values>> N :: 120.68(3.68) 1.V121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 175.276 CA :: 66.8298 CB :: 31.1878 CG1 :: 23.3228 CG2 :: 21.8348 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.0268 HA :: 3.5098 HB :: 2.1848 HG11 :: 0.8808 HG12 :: 0.8808 HG13 :: 0.8808 HG21 :: 0.9418 HG22 :: 0.9418 HG23 :: 0.9418 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.619 Ave N Shift Values>> N :: 121.02(4.96) 1.D122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.23 C 0.17 D 0.08 L 0.08 I 0.06 K 0.05 N 0.02 C Shift Assignments>> C :: 176.327 CA :: 57.5188 CB :: 40.0848 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.1848 HA :: 4.3648 HB2 :: 2.7908 HB3 :: 2.6998 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.587 Ave N Shift Values>> N :: 120.73(4.2) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 I 0.18 K 0.05 M 0.04 Q 0.02 HN Overlap>> 1.E83 1.E83 C Shift Assignments>> C :: 175.641 CA :: 59.3828 CB :: 30.1128 CG :: 36.4218 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.1898 HA :: 3.9668 HB2 :: 2.2938 HG2 :: 2.4258 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.238 Ave N Shift Values>> N :: 120.68(3.68) 1.M124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 M 0.25 I 0.08 C Shift Assignments>> C :: 177.098 CA :: 60.6858 CB :: 33.3538 CE :: 14.9908 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.7708 HA :: 3.9128 HB2 :: 1.8458 HG2 :: 2.7888 HE1 :: 0.6608 HE2 :: 0.6608 HE3 :: 0.6608 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 118.205 Ave N Shift Values>> N :: 120.1(3.88) 1.I125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 I 0.46 C Shift Assignments>> CA :: 63.0148 CB :: 35.5488 CG1 :: 26.9728 CG2 :: 16.4428 CD1 :: 9.4738 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.8768 HA :: 3.8498 HB :: 2.3988 HG12 :: 1.7318 HG13 :: 1.4938 HG21 :: 0.8108 HG22 :: 0.8108 HG23 :: 0.8108 HD11 :: 0.8248 HD12 :: 0.8248 HD13 :: 0.8248 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.224 Ave N Shift Values>> N :: 121.6(4.72) 1.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.1 K 0.08 HN Overlap>> 1.S81 1.S81 C Shift Assignments>> C :: 176.484 CA :: 59.5788 CB :: 30.2498 CG :: 27.9058 CD :: 43.4668 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.5118 HA :: 4.0908 HB2 :: 1.8898 HG2 :: 1.8238 HG3 :: 1.6708 HD2 :: 3.2478 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.057 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 I 0.16 K 0.04 M 0.04 Q 0.01 C Shift Assignments>> C :: 174.423 CA :: 58.8898 CB :: 30.1128 CG :: 36.6448 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.2808 HA :: 4.0608 HB2 :: 2.3078 HG2 :: 2.4958 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 115.021 Ave N Shift Values>> N :: 120.68(3.68) 1.A128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.14 L 0.06 C 0.05 C Shift Assignments>> C :: 174.788 CA :: 51.6648 CB :: 20.8668 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.2248 HA :: 4.3508 HB1 :: 1.2118 HB2 :: 1.2118 HB3 :: 1.2118 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 116.627 Ave N Shift Values>> N :: 123.23(3.7) 1.N129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.17 L 0.13 C 0.13 F 0.1 Y 0.09 K 0.05 C Shift Assignments>> C :: 172.792 CA :: 54.3598 CB :: 40.3068 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.8978 HA :: 4.4838 HB2 :: 2.8958 HB3 :: 2.5088 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.321 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 175.157 CA :: 63.2378 CB :: 38.5768 CG1 :: 27.6178 CG2 :: 17.2438 CD1 :: 12.3058 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.2758 HA :: 3.8998 HB :: 1.9548 HG12 :: 1.6528 HG13 :: 1.2608 HG21 :: 0.9198 HG22 :: 0.9198 HG23 :: 0.9198 HD11 :: 0.8608 HD12 :: 0.8608 HD13 :: 0.8608 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.388 Ave N Shift Values>> N :: 121.6(4.72) 1.D131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 N 0.22 C 0.13 L 0.11 F 0.09 Y 0.09 K 0.03 C Shift Assignments>> C :: 175.047 CA :: 54.0058 CB :: 40.0758 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.4118 HA :: 4.5008 HB2 :: 3.0488 HB3 :: 2.6358 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 116.226 Ave N Shift Values>> N :: 120.73(4.2) 1.G132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 172.439 CA :: 47.2278 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.6768 HA2 :: 3.9908 HA3 :: 3.8608 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.352 Ave N Shift Values>> N :: 109.91(4.29) 1.D133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.23 C 0.13 L 0.1 F 0.09 Y 0.09 K 0.02 C Shift Assignments>> C :: 174.740 CA :: 53.9868 CB :: 39.9928 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.4278 HA :: 4.4988 HB2 :: 2.9688 HB3 :: 2.5268 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.564 Ave N Shift Values>> N :: 120.73(4.2) 1.G134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 169.860 CA :: 45.5158 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.3178 HA2 :: 4.0688 HA3 :: 3.4518 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.342 Ave N Shift Values>> N :: 109.91(4.29) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.35 Q 0.1 E 0.02 K 0.02 C Shift Assignments>> C :: 172.149 CA :: 53.2138 CB :: 32.3578 CG :: 33.0208 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.9788 HA :: 4.9768 HB2 :: 1.7268 HG2 :: 2.0118 HG3 :: 1.6658 HE21 :: 6.5038 HE22 :: 5.9758 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 114.483 NE2 :: 108.133 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.82 C 0.13 I 0.02 L 0.01 C Shift Assignments>> C :: 172.968 CA :: 61.6478 CG1 :: 23.0538 CG2 :: 21.0718 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.1448 HA :: 5.2068 HB :: 2.3778 HG11 :: 1.1408 HG12 :: 1.1408 HG13 :: 1.1408 HG21 :: 1.0668 HG22 :: 1.0668 HG23 :: 1.0668 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.979 Ave N Shift Values>> N :: 121.02(4.96) 1.N137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 C 0.19 D 0.11 Y 0.03 F 0.02 L 0.01 C Shift Assignments>> C :: 171.857 CA :: 50.7558 CB :: 38.3368 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.6288 HA :: 5.3468 HB2 :: 3.1808 HD21 :: 7.5038 HD22 :: 7.3288 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 128.916 ND2 :: 111.858 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Y138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 Y 0.37 HN Overlap>> 1.A103 1.A103 2.N7 2.N7 C Shift Assignments>> C :: 173.214 CA :: 62.0288 CB :: 37.5368 CD1 :: 130.347 CD2 :: 130.347 CE1 :: 116.007 CE2 :: 116.007 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.3428 HA :: 3.2258 HB2 :: 2.3428 HB3 :: 2.0148 HD1 :: 6.2598 HD2 :: 6.2598 HE1 :: 6.4808 HE2 :: 6.4808 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 118.187 Ave N Shift Values>> N :: 120.79(4.69) 1.E139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.21 I 0.13 Y 0.1 V 0.06 M 0.04 F 0.04 K 0.04 Q 0.01 HN Overlap>> 1.E84 1.E84 C Shift Assignments>> C :: 177.373 CA :: 59.7578 CG :: 35.8908 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.0338 HA :: 3.5918 HB2 :: 2.0058 HG2 :: 2.3258 HG3 :: 2.2958 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.957 Ave N Shift Values>> N :: 120.68(3.68) 1.E140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.29 I 0.27 K 0.03 C Shift Assignments>> C :: 176.476 CA :: 58.5078 CB :: 28.8998 CG :: 37.4508 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.7048 HA :: 3.8288 HB2 :: 2.1588 HB3 :: 1.9918 HG2 :: 2.8448 HG3 :: 2.3648 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.391 Ave N Shift Values>> N :: 120.68(3.68) 1.F141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.49 C 0.29 Y 0.2 C Shift Assignments>> C :: 173.478 CA :: 61.5828 CB :: 39.8728 CD1 :: 129.982 CD2 :: 129.982 CE1 :: 129.459 CE2 :: 129.466 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.4738 HA :: 3.3988 HB2 :: 3.2698 HB3 :: 2.8878 HD1 :: 6.6488 HD2 :: 6.6488 HE1 :: 7.0578 HE2 :: 7.0578 HZ :: 8.5208 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.444 Ave N Shift Values>> N :: 120.69(4.18) 1.V142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.03 C Shift Assignments>> C :: 176.735 CA :: 66.8108 CB :: 31.3188 CG1 :: 21.1198 CG2 :: 22.8868 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.6118 HA :: 2.9608 HB :: 1.7098 HG11 :: 0.6598 HG12 :: 0.6598 HG13 :: 0.6598 HG21 :: 0.4038 HG22 :: 0.4038 HG23 :: 0.4038 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.366 Ave N Shift Values>> N :: 121.02(4.96) 1.Q143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.23 Q 0.23 R 0.09 E 0.08 I 0.02 M 0.01 HN Overlap>> 1.E114 1.E11 1.E114 1.E11 C Shift Assignments>> CA :: 58.7918 CB :: 27.9958 CG :: 33.7228 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.8028 HA :: 3.7798 HB2 :: 2.0018 HG2 :: 2.3288 HE21 :: 7.3518 HE22 :: 6.7088 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.002 NE2 :: 111.126 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.M144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 M 0.42 I 0.06 A 0.04 C Shift Assignments>> C :: 173.938 CA :: 56.4348 CG :: 30.6068 CE :: 16.0918 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.3888 HA :: 4.1898 HB2 :: 1.4298 HG2 :: 1.6998 HE1 :: 1.6808 HE2 :: 1.6808 HE3 :: 1.6808 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 116.678 Ave N Shift Values>> N :: 120.1(3.88) 1.M145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.32 A 0.25 C Shift Assignments>> C :: 174.791 CA :: 55.0798 CB :: 32.0368 CG :: 32.2298 CE :: 18.1958 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.3048 HA :: 4.0238 HB2 :: 1.4938 HB3 :: 1.1088 HG2 :: 1.4608 HG3 :: 1.3398 HE1 :: 1.1438 HE2 :: 1.1438 HE3 :: 1.1438 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 112.325 Ave N Shift Values>> N :: 120.1(3.88) 1.T146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 171.522 CA :: 61.8998 CB :: 70.5428 CG2 :: 21.1358 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.4728 HA :: 4.2518 HB :: 4.1468 HG21 :: 1.0658 HG22 :: 1.0658 HG23 :: 1.0658 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 108.155 Ave N Shift Values>> N :: 115.7(5.05) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.19 C 0.02 C Shift Assignments>> C :: 174.107 CA :: 52.4268 CB :: 19.0508 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.8608 HA :: 4.3328 HB1 :: 1.3908 HB2 :: 1.3908 HB3 :: 1.3908 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.675 Ave N Shift Values>> N :: 123.23(3.7) 1.K148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.29 L 0.17 R 0.11 C Shift Assignments>> CA :: 57.6978 CG :: 24.7878 CD :: 28.8568 CE :: 41.6988 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.0078 HA :: 4.0798 HB2 :: 1.7998 HB3 :: 1.7308 HG2 :: 1.3938 HD2 :: 1.6478 HE2 :: 2.9868 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.400 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 C 0.03 HN Overlap>> 2.R10 2.R10 C Shift Assignments>> C :: 172.550 CA :: 55.709 CB :: 61.137 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.193 HB2 :: 3.879 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 120.637 Ave N Shift Values>> N :: 116.3(3.95) 2.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 K 0.26 C 0.25 R 0.01 M 0.01 C Shift Assignments>> C :: 174.192 CA :: 55.993 CB :: 27.411 CG :: 23.675 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.654 HA :: 3.838 HG2 :: 1.546 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 125.365 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.47 C 0.01 C Shift Assignments>> C :: 176.557 CA :: 52.358 CB :: 15.958 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.193 HA :: 4.164 HB1 :: 1.353 HB2 :: 1.353 HB3 :: 1.353 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.862 Ave N Shift Values>> N :: 123.23(3.7) 2.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.4 L 0.12 K 0.04 HN Overlap>> 2.Q20 2.Q20 C Shift Assignments>> C :: 175.175 CA :: 56.959 CB :: 28.819 CD :: 26.742 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.9 HA :: 4.185 HB2 :: 1.895 HB3 :: 1.863 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.064 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.3 C 0.01 HN Overlap>> 1.E120 1.E120 C Shift Assignments>> C :: 178.002 CA :: 52.15 CB :: 14.865 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.778 HA :: 4.06 HB1 :: 1.444 HB2 :: 1.444 HB3 :: 1.444 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.253 Ave N Shift Values>> N :: 123.23(3.7) 2.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 M 0.16 N 0.16 E 0.1 K 0.07 Q 0.05 Y 0.03 F 0.01 H 0.01 HN Overlap>> 1.A103 1.Y138 1.A103 1.Y138 C Shift Assignments>> C :: 175.009 CA :: 53.033 CB :: 35.5 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.372 HA :: 4.459 HB2 :: 2.858 HB3 :: 2.683 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.243 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 H 0.32 W 0.16 C Shift Assignments>> C :: 175.578 CA :: 58.19 CB :: 26.538 CD1 :: 128.771 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.533 HA :: 4.203 HB2 :: 3.382 HB3 :: 2.867 HD1 :: 7.313 HE1 :: 10.381 HZ2 :: 7.128 HH2 :: 6.987 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.805 NE1 :: 129.285 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 2.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 A 0.19 C Shift Assignments>> C :: 176.568 CA :: 55.499 CB :: 38.641 CG :: 23.208 CD1 :: 21.682 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.264 HA :: 4.172 HB2 :: 1.841 HB3 :: 1.6 HG :: 1.785 HD11 :: 0.881 HD12 :: 0.881 HD13 :: 0.881 HD21 :: 0.886 HD22 :: 0.886 HD23 :: 0.886 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.722 Ave N Shift Values>> N :: 121.98(4.07) 2.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 K 0.27 C 0.27 R 0.01 HN Overlap>> 2.S2 2.S2 C Shift Assignments>> C :: 175.900 CA :: 56.888 CB :: 27.368 CG :: 23.738 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.264 HA :: 4.128 HB2 :: 1.927 HG2 :: 0.882 HD2 :: 3.251 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.684 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 M 0.48 C 0.01 C Shift Assignments>> C :: 175.888 CA :: 52.558 CB :: 16.041 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.067 HA :: 3.978 HB1 :: 1.584 HB2 :: 1.584 HB3 :: 1.584 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.482 Ave N Shift Values>> N :: 123.23(3.7) 2.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 C 0.34 F 0.28 C Shift Assignments>> C :: 173.951 CA :: 58.326 CB :: 37.668 CE1 :: 129.841 CE2 :: 129.841 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.052 HA :: 4.35 HB2 :: 3.418 HB3 :: 3.354 HD1 :: 7.082 HD2 :: 7.082 HE1 :: 7.157 HE2 :: 7.157 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 117.615 Ave N Shift Values>> N :: 120.69(4.18) 2.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 M 0.18 E 0.12 N 0.1 K 0.09 Q 0.08 Y 0.03 H 0.01 W 0.01 F 0.01 C Shift Assignments>> C :: 174.785 CA :: 53.709 CB :: 35.325 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.602 HA :: 4.166 HB2 :: 2.95 HB3 :: 2.703 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.425 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 K 0.03 A 0.03 L 0.02 V 0.02 M 0.01 C Shift Assignments>> C :: 176.194 CA :: 57.174 CB :: 30.526 CG :: 22.045 CD :: 26.002 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.076 HA :: 4.045 HB2 :: 2.01 HB3 :: 1.839 HG2 :: 1.681 HG3 :: 1.4 HD2 :: 1.681 HD3 :: 1.617 HE2 :: 2.928 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.958 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 174.970 CA :: 64.19 CB :: 28.483 CG1 :: 22.436 CG2 :: 19.422 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.41 HA :: 3.532 HB :: 2.218 HG11 :: 0.938 HG12 :: 0.938 HG13 :: 0.938 HG21 :: 0.839 HG22 :: 0.839 HG23 :: 0.839 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.488 Ave N Shift Values>> N :: 121.02(4.96) 2.R16 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 L 0.45 K 0.04 A 0.02 HN Overlap>> 1.L69 1.L69 C Shift Assignments>> C :: 175.887 CA :: 56.805 CB :: 26.506 CG :: 22.439 CD :: 40.184 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.639 HA :: 3.763 HB2 :: 1.565 HG2 :: 1.335 HG3 :: 1.207 HD2 :: 3.333 HD3 :: 2.98 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.209 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.M17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.31 I 0.1 A 0.04 HN Overlap>> 2.R23 2.W33 2.R23 2.W33 C Shift Assignments>> C :: 175.604 CA :: 55.673 CB :: 29.324 CE :: 14.99 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.701 HA :: 4.105 HB2 :: 2.115 HB3 :: 2.1 HG2 :: 2.186 HE1 :: 2.509 HE2 :: 2.509 HE3 :: 2.509 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.427 Ave N Shift Values>> N :: 120.1(3.88) 2.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.36 R 0.15 M 0.08 V 0.01 C Shift Assignments>> C :: 175.931 CA :: 55.976 CB :: 24.407 CG :: 31.276 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.733 HA :: 4.049 HB2 :: 2.142 HB3 :: 2.084 HG2 :: 2.438 HG3 :: 2.262 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.752 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 A 0.42 L 0.13 C Shift Assignments>> C :: 176.150 CA :: 54.386 CB :: 39.047 CG :: 25.563 CD1 :: 24.762 CD2 :: 20.787 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.151 HA :: 4.013 HB2 :: 1.871 HB3 :: 1.371 HG :: 1.78 HD11 :: 0.733 HD12 :: 0.733 HD13 :: 0.733 HD21 :: 0.718 HD22 :: 0.718 HD23 :: 0.718 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.063 Ave N Shift Values>> N :: 121.98(4.07) 2.Q20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 K 0.32 R 0.27 M 0.04 Q 0.01 HN Overlap>> 2.K5 2.K5 C Shift Assignments>> C :: 175.284 CA :: 55.365 CB :: 25.474 CG :: 31.233 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.911 HA :: 3.98 HB2 :: 2.33 HB3 :: 2.078 HG2 :: 2.412 HG3 :: 2.337 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.054 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.25 K 0.19 R 0.09 E 0.05 M 0.01 I 0.01 C Shift Assignments>> C :: 174.854 CA :: 55.49 CB :: 26.666 CG :: 34.168 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.975 HA :: 4.016 HB2 :: 2.012 HG2 :: 2.31 HG3 :: 2.184 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.803 Ave N Shift Values>> N :: 120.68(3.68) 2.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.28 C 0.01 C Shift Assignments>> C :: 175.491 CA :: 50.517 CB :: 15.961 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.726 HA :: 4.19 HB1 :: 1.385 HB2 :: 1.385 HB3 :: 1.385 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.648 Ave N Shift Values>> N :: 123.23(3.7) 2.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 K 0.26 C 0.21 HN Overlap>> 2.W33 2.M17 2.W33 2.M17 C Shift Assignments>> C :: 174.086 CA :: 53.836 CB :: 27.401 CG :: 24.527 CD :: 40.823 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.645 HA :: 4.211 HB2 :: 1.834 HG2 :: 1.678 HG3 :: 1.617 HD2 :: 3.135 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.484 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 R 0.18 K 0.16 D 0.09 C 0.07 F 0.07 Y 0.04 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 171.195 CA :: 42.457 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.961 HA2 :: 3.909 HA3 :: 3.909 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.622 Ave N Shift Values>> N :: 109.91(4.29) 2.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.25 K 0.21 R 0.14 M 0.02 E 0.02 HN Overlap>> 1.D78 1.D78 C Shift Assignments>> C :: 174.077 CA :: 53.78 CB :: 27.272 CG :: 33.333 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.163 HA :: 4.269 HB2 :: 2.049 HB3 :: 1.889 HG2 :: 2.202 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.497 Ave N Shift Values>> N :: 120.68(3.68) 2.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 R 0.19 K 0.15 D 0.09 C 0.07 F 0.07 Y 0.04 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 171.213 CA :: 42.485 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.35 HA2 :: 3.902 HA3 :: 3.902 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.85 Ave N Shift Values>> N :: 109.91(4.29) 2.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.24 K 0.2 R 0.16 M 0.02 E 0.02 HN Overlap>> 1.D78 1.D78 C Shift Assignments>> C :: 174.078 CA :: 54.039 CB :: 27.066 CG :: 33.267 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.142 HA :: 4.132 HB2 :: 2.027 HB3 :: 1.911 HG2 :: 2.201 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.369 Ave N Shift Values>> N :: 120.68(3.68) 2.M28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 M 0.29 A 0.07 C Shift Assignments>> C :: 173.796 CA :: 53.324 CB :: 29.849 CG :: 33.966 CE :: 14.43 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.348 HA :: 4.175 HB2 :: 2.022 HB3 :: 1.948 HG3 :: 2.176 HE1 :: 2.052 HE2 :: 2.052 HE3 :: 2.052 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.436 Ave N Shift Values>> N :: 120.1(3.88) 2.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 C 0.05 C Shift Assignments>> C :: 171.585 CA :: 56.067 CB :: 60.603 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.125 HA :: 4.338 HB2 :: 4.12 HB3 :: 3.842 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.589 Ave N Shift Values>> N :: 116.3(3.95) 2.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 A 0.25 L 0.04 R 0.02 M 0.01 K 0.01 C Shift Assignments>> C :: 173.803 CA :: 53.958 CB :: 30.005 CG :: 22.144 CD :: 26.823 CE :: 39.61 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.986 HA :: 4.22 HB2 :: 1.706 HB3 :: 1.596 HG2 :: 1.275 HE2 :: 2.837 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.255 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.S31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 C 0.03 C Shift Assignments>> C :: 171.460 CA :: 55.826 CB :: 61.064 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.972 HA :: 3.676 HB2 :: 3.806 HB3 :: 3.744 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.856 Ave N Shift Values>> N :: 116.3(3.95) 2.L32 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 C 0.26 C Shift Assignments>> C :: 174.074 CA :: 53.057 CB :: 39.082 CD1 :: 20.626 CD2 :: 18.346 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.017 HA :: 4.3 HB2 :: 1.427 HB3 :: 1.272 HG :: 1.426 HD11 :: 0.733 HD12 :: 0.733 HD13 :: 0.733 HD21 :: 0.689 HD22 :: 0.689 HD23 :: 0.689 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.172 Ave N Shift Values>> N :: 121.98(4.07) 2.W33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 H 0.42 W 0.06 HN Overlap>> 2.R23 2.R23 2.M17 2.M17 C Shift Assignments>> C :: 172.511 CA :: 53.958 CB :: 26.283 CD1 :: 129.291 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.636 HA :: 4.124 HB2 :: 2.964 HB3 :: 2.925 HD1 :: 7.073 HE1 :: 9.797 HZ2 :: 7.204 HH2 :: 7.075 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 117.409 NE1 :: 130.113 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 2.F34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 Y 0.29 F 0.17 H 0.01 C Shift Assignments>> C :: 172.418 CA :: 55.014 CB :: 36.68 CE1 :: 129.98 CE2 :: 129.98 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.377 HA :: 4.325 HB2 :: 2.844 HD1 :: 7.05 HD2 :: 7.05 HE1 :: 6.986 HE2 :: 6.986 HZ :: 7.242 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.308 Ave N Shift Values>> N :: 120.69(4.18) 2.K35 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 C 0.43 M 0.01 L 0.01 R 0.01 C Shift Assignments>> C :: 172.483 CA :: 53.521 CB :: 30.222 CG :: 20.917 CD :: 26.208 CE :: 39.534 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.864 HA :: 4.195 HB2 :: 1.759 HB3 :: 1.595 HG2 :: 1.297 HD2 :: 1.611 HE2 :: 2.902 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.484 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.37 L 0.27 G 0.08 C 0.08 D 0.04 K 0.04 F 0.04 Y 0.02 C Shift Assignments>> C :: 175.656 CA :: 43.436 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.381 HA2 :: 3.647 HA3 :: 3.647 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.197 Ave N Shift Values>> N :: 109.91(4.29) 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 180 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 3 #Indeterminable: 0 Typing Results: #Consistent: 172 #Suspicious: 0 #Mistyped: 3 #Indeterminable: 9 Shift Relative Order (SRO) Results: #Consistent: 184 #Suspicious: 0 C Shift Results: #Consistent: 665 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent:1105 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 191 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F89 CE2 = 126.947(S), Expected = 130.60, Std = 0.9700, ChiSquare = 1.6590e-04 2.R16 Typing: Mistyped 2.L32 Typing: Mistyped 2.K35 Typing: Mistyped