Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.35 C 0.34 M 0.14 K 0.06 Q 0.05 I 0.03 C Shift Assignments>> C :: 175.812 CA :: 56.425 CB :: 30.652 CG :: 36.077 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>> HA :: 4.280 HB2 :: 1.921 HB3 :: 1.806 HG2 :: 2.099 HG3 :: 2.156 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) 1.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.37 Y 0.34 C 0.27 C Shift Assignments>> C :: 175.058 CA :: 57.654 CB :: 39.630 CD1 :: 131.402 CD2 :: 131.402 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 :: 8.398 HA :: 4.612 HB2 :: 3.013 HB3 :: 3.113 HD1 :: 7.227 HD2 :: 7.227 HE1 :: 7.334 HE2 :: 7.334 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 :: 121.337 Ave N Shift Values>> N :: 120.69(4.18) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.44 C 0.34 A 0.2 C Shift Assignments>> C :: 175.598 CA :: 54.884 CB :: 33.339 CG :: 32.098 CE :: 17.203 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 :: 8.243 HA :: 4.453 HB2 :: 1.903 HB3 :: 1.957 HG2 :: 2.439 HG3 :: 2.272 HE1 :: 1.924 HE2 :: 1.924 HE3 :: 1.924 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 :: 122.104 Ave N Shift Values>> N :: 120.1(3.88) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.25 R 0.08 G 0.08 HN Overlap>> 1.D22 1.D22 C Shift Assignments>> C :: 175.950 CA :: 54.784 CB :: 43.234 CG :: 27.077 CD1 :: 25.105 CD2 :: 25.105 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 :: 8.491 HA :: 4.283 HB2 :: 1.531 HB3 :: 1.620 HG :: 1.547 HD11 :: 0.682 HD12 :: 0.682 HD13 :: 0.682 HD21 :: 0.682 HD22 :: 0.682 HD23 :: 0.682 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 :: 124.657 Ave N Shift Values>> N :: 121.98(4.07) 1.T6 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 :: 172.131 CA :: 62.490 CB :: 71.314 CG2 :: 21.340 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 :: 9.050 HA :: 4.857 HB :: 3.843 HG21 :: 0.918 HG22 :: 0.918 HG23 :: 0.918 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 :: 120.788 Ave N Shift Values>> N :: 115.7(5.05) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 171.935 CA :: 61.410 CB :: 70.812 CG2 :: 22.255 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 :: 8.830 HA :: 5.152 HB :: 3.679 HG21 :: 1.071 HG22 :: 1.071 HG23 :: 1.071 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 :: 120.427 Ave N Shift Values>> N :: 115.7(5.05) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 G 0.16 L 0.11 A 0.01 C Shift Assignments>> C :: 175.810 CA :: 53.830 CB :: 47.710 CG :: 28.229 CD1 :: 24.796 CD2 :: 24.796 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 :: 9.233 HA :: 5.014 HB2 :: 1.097 HB3 :: 1.456 HG :: 1.196 HD11 :: 0.337 HD12 :: 0.337 HD13 :: 0.337 HD21 :: 0.096 HD22 :: 0.096 HD23 :: 0.096 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 :: 129.746 Ave N Shift Values>> N :: 121.98(4.07) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.47 A 0.01 C Shift Assignments>> C :: 175.376 CA :: 59.116 CB :: 41.038 CG1 :: 27.702 CG2 :: 18.558 CD1 :: 15.216 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 :: 8.587 HA :: 5.307 HB :: 1.331 HG12 :: 1.060 HG13 :: 1.596 HG21 :: 0.190 HG22 :: 0.190 HG23 :: 0.190 HD11 :: 0.924 HD12 :: 0.924 HD13 :: 0.924 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 :: 123.018 Ave N Shift Values>> N :: 121.6(4.72) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.42 G 0.02 C Shift Assignments>> C :: 180.006 CA :: 55.914 CB :: 42.248 CD1 :: 131.195 CD2 :: 131.195 CE1 :: 117.914 CE2 :: 117.914 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 :: 8.039 HA :: 5.232 HB2 :: 2.291 HB3 :: 3.034 HD1 :: 6.579 HD2 :: 6.569 HE1 :: 6.753 HE2 :: 6.753 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 :: 124.461 Ave N Shift Values>> N :: 120.79(4.69) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 G 0.44 R 0.06 K 0.01 C Shift Assignments>> C :: 173.886 CA :: 53.262 CB :: 34.761 CG :: 26.690 CD :: 44.236 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 :: 8.605 HA :: 5.535 HB2 :: 1.746 HB3 :: 2.083 HG2 :: 1.988 HG3 :: 1.833 HD2 :: 3.392 HD3 :: 3.392 HE :: 7.420 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 :: 117.517 NE :: 84.781 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.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.75 T 0.24 C Shift Assignments>> C :: 174.699 CA :: 57.739 CB :: 66.664 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.474 HA :: 5.272 HB2 :: 3.704 HB3 :: 3.811 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 :: 119.265 Ave N Shift Values>> N :: 116.3(3.95) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 Q 0.16 E 0.16 C Shift Assignments>> C :: 175.591 CA :: 54.713 CB :: 33.284 CG :: 34.486 CD :: 180.456 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 :: 9.207 HA :: 5.626 HB2 :: 2.259 HB3 :: 2.078 HG2 :: 2.546 HG3 :: 2.546 HE21 :: 7.900 HE22 :: 6.964 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 :: 116.670 NE2 :: 111.506 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 174.336 CA :: 61.824 CB :: 32.901 CG1 :: 19.965 CG2 :: 22.670 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 :: 8.284 HA :: 4.608 HB :: 2.411 HG11 :: 1.110 HG12 :: 1.110 HG13 :: 1.110 HG21 :: 1.174 HG22 :: 1.174 HG23 :: 1.174 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 :: 115.636 Ave N Shift Values>> N :: 121.02(4.96) 1.H15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 C 0.48 HN Overlap>> 1.V21 1.V21 C Shift Assignments>> CA :: 55.062 CB :: 31.696 CD2 :: 118.756 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 :: 8.582 HA :: 4.628 HB2 :: 3.139 HB3 :: 2.919 HD2 :: 7.042 HE2 :: 8.248 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 :: 123.353 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 176.709 CA :: 64.228 CB :: 32.268 CG :: 27.356 CD :: 51.071 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 :: 4.490 HB2 :: 2.050 HB3 :: 2.322 HG2 :: 2.030 HG3 :: 2.030 HD2 :: 3.688 HD3 :: 3.980 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.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.18 L 0.13 C 0.12 F 0.09 Y 0.08 K 0.05 C Shift Assignments>> C :: 175.587 CA :: 53.969 CB :: 40.433 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 :: 9.179 HA :: 4.687 HB2 :: 2.760 HB3 :: 2.760 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 :: 116.402 Ave N Shift Values>> N :: 120.73(4.2) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.3 K 0.11 G 0.09 C Shift Assignments>> CA :: 53.755 CB :: 30.672 CG :: 27.571 CD :: 43.275 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 :: 7.280 HA :: 4.748 HB2 :: 1.716 HB3 :: 1.995 HG2 :: 1.555 HG3 :: 1.621 HD2 :: 2.985 HD3 :: 3.139 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 :: 118.899 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.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> CA :: 61.746 CB :: 30.793 CG :: 27.436 CD :: 50.558 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 :: 4.702 HB2 :: 1.832 HB3 :: 2.452 HG2 :: 2.050 HG3 :: 2.050 HD2 :: 3.804 HD3 :: 3.553 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.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 177.076 CA :: 62.885 CB :: 31.980 CG :: 27.732 CD :: 50.385 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 :: 4.566 HB2 :: 1.874 HB3 :: 2.378 HG2 :: 2.084 HG3 :: 2.115 HD2 :: 3.895 HD3 :: 3.641 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.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 HN Overlap>> 1.H15 1.H15 C Shift Assignments>> C :: 175.525 CA :: 62.281 CB :: 32.877 CG1 :: 21.779 CG2 :: 21.979 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 :: 8.561 HA :: 3.845 HB :: 1.920 HG11 :: 0.760 HG12 :: 0.760 HG13 :: 0.760 HG21 :: 1.083 HG22 :: 1.083 HG23 :: 1.083 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 :: 123.376 Ave N Shift Values>> N :: 121.02(4.96) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 D 0.26 C 0.13 L 0.06 Y 0.06 F 0.06 HN Overlap>> 1.L5 1.L5 C Shift Assignments>> C :: 176.325 CA :: 52.803 CB :: 39.569 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 :: 8.401 HA :: 4.614 HB2 :: 2.575 HB3 :: 2.843 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 :: 124.605 Ave N Shift Values>> N :: 120.73(4.2) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.33 R 0.04 G 0.01 C Shift Assignments>> C :: 177.948 CA :: 57.211 CB :: 41.912 CG :: 26.605 CD1 :: 24.976 CD2 :: 22.791 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 :: 8.288 HA :: 3.661 HB2 :: 1.341 HB3 :: 1.694 HG :: 1.617 HD11 :: 0.669 HD12 :: 0.669 HD13 :: 0.669 HD21 :: 0.430 HD22 :: 0.430 HD23 :: 0.430 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 :: 128.342 Ave N Shift Values>> N :: 121.98(4.07) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.19 C 0.15 L 0.11 K 0.11 D 0.09 I 0.05 N 0.01 R 0.01 C Shift Assignments>> C :: 178.583 CA :: 57.376 CB :: 40.570 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 :: 7.975 HA :: 4.188 HB2 :: 2.546 HB3 :: 2.677 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 :: 118.777 Ave N Shift Values>> N :: 120.73(4.2) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.46 C 0.03 I 0.02 C Shift Assignments>> C :: 180.031 CA :: 54.585 CB :: 18.512 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.690 HA :: 4.020 HB1 :: 1.253 HB2 :: 1.253 HB3 :: 1.253 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.506 Ave N Shift Values>> N :: 123.23(3.7) 1.L26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.55 C 0.35 R 0.05 G 0.03 C Shift Assignments>> C :: 179.880 CA :: 58.814 CB :: 42.601 CG :: 26.755 CD1 :: 24.554 CD2 :: 23.140 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 :: 7.418 HA :: 3.600 HB2 :: 1.417 HB3 :: 1.369 HG :: 0.601 HD11 :: -0.201(S) HD12 :: -0.201(S) HD13 :: -0.201(S) HD21 :: -0.593(S) HD22 :: -0.593(S) HD23 :: -0.593(S) 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 :: 119.102 Ave N Shift Values>> N :: 121.98(4.07) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 174.884 CA :: 66.582 CB :: 31.065 CG1 :: 24.062 CG2 :: 21.471 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 :: 8.232 HA :: 3.082 HB :: 1.964 HG11 :: 0.780 HG12 :: 0.780 HG13 :: 0.780 HG21 :: 0.756 HG22 :: 0.756 HG23 :: 0.756 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 :: 119.133 Ave N Shift Values>> N :: 121.02(4.96) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 H 0.46 C Shift Assignments>> C :: 178.422 CA :: 59.852 CB :: 29.585 CD2 :: 119.546 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 :: 8.226 HA :: 4.342 HB2 :: 3.213 HB3 :: 3.153 HD2 :: 7.132 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 :: 121.641 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.41 K 0.1 P 0.02 C Shift Assignments>> C :: 178.006 CA :: 59.222 CB :: 29.659 CG :: 27.447 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 :: 7.833 HA :: 3.908 HB2 :: 1.852 HB3 :: 1.685 HG2 :: 1.547 HG3 :: 1.547 HD2 :: 3.158 HD3 :: 3.200 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 :: 118.840 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.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 M 0.46 C 0.02 I 0.01 C Shift Assignments>> C :: 178.273 CA :: 54.398 CB :: 18.148 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.843 HA :: 3.661 HB1 :: 0.750 HB2 :: 0.750 HB3 :: 0.750 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.521 Ave N Shift Values>> N :: 123.23(3.7) 1.S31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.802 CA :: 61.849 CB :: 63.096 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.642 HA :: 3.675 HB2 :: 4.049 HB3 :: 4.049 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 :: 111.108 Ave N Shift Values>> N :: 116.3(3.95) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.885 CA :: 61.174 CB :: 63.113 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.368 HA :: 4.218 HB2 :: 3.875 HB3 :: 3.904 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 :: 112.039 Ave N Shift Values>> N :: 116.3(3.95) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.33 R 0.26 M 0.02 G 0.01 C Shift Assignments>> C :: 178.537 CA :: 58.704 CB :: 32.840 CG :: 25.565 CD :: 30.046 CE :: 42.262 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 :: 7.874 HA :: 4.125 HB2 :: 1.718 HB3 :: 2.033 HG2 :: 1.401 HG3 :: 1.475 HD2 :: 1.954 HD3 :: 1.744 HE2 :: 2.843 HE3 :: 2.937 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 :: 122.119 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N34 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.27 E 0.17 N 0.16 Y 0.15 F 0.08 M 0.05 D 0.03 I 0.02 K 0.01 C Shift Assignments>> C :: 178.591 CA :: 55.339 CB :: 37.226 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 :: 8.557 HA :: 4.279 HB2 :: 2.671 HB3 :: 3.400 HD21 :: 7.096 HD22 :: 6.960 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 :: 116.821 ND2 :: 103.316(A) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 L 0.25 C Shift Assignments>> CA :: 60.256 CB :: 39.479 CG :: 27.792 CD1 :: 24.582 CD2 :: 24.791 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 :: 7.430 HA :: 4.484 HB2 :: 1.901 HB3 :: 1.702 HG :: 1.666 HD11 :: 0.886 HD12 :: 0.886 HD13 :: 0.886 HD21 :: 0.912 HD22 :: 0.912 HD23 :: 0.912 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 :: 118.714 Ave N Shift Values>> N :: 121.98(4.07) 1.P36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> C :: 177.727 CA :: 65.378 CB :: 31.191 CG :: 27.986 CD :: 50.900 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 :: 4.499 HB2 :: 1.947 HB3 :: 2.394 HG2 :: 2.029 HG3 :: 2.131 HD2 :: 3.927 HD3 :: 3.650 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.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 C 0.27 R 0.12 A 0.12 G 0.08 C Shift Assignments>> C :: 177.685 CA :: 54.465 CB :: 43.133 CG :: 26.783 CD1 :: 22.180 CD2 :: 26.166 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 :: 6.960 HA :: 4.454 HB2 :: 1.997 HB3 :: 1.656 HG :: 1.881 HD11 :: 0.902 HD12 :: 0.902 HD13 :: 0.902 HD21 :: 0.981 HD22 :: 0.981 HD23 :: 0.981 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 :: 115.619 Ave N Shift Values>> N :: 121.98(4.07) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> C :: 174.672 CA :: 46.330 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.301 HA2 :: 4.127 HA3 :: 3.877 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.442 Ave N Shift Values>> N :: 109.91(4.29) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 175.090 CA :: 59.825 CB :: 39.942 CG1 :: 27.792 CG2 :: 17.624 CD1 :: 14.613 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 :: 7.916 HA :: 5.466 HB :: 1.463 HG12 :: 0.849 HG13 :: 1.564 HG21 :: 0.868 HG22 :: 0.868 HG23 :: 0.868 HD11 :: 0.809 HD12 :: 0.809 HD13 :: 0.809 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 :: 124.471 Ave N Shift Values>> N :: 121.6(4.72) 1.T40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 T 0.26 HN Overlap>> 1.S85 1.S85 C Shift Assignments>> C :: 174.083 CA :: 59.957 CB :: 73.324 CG2 :: 23.208 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 :: 8.742 HA :: 5.331 HB :: 4.749 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 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 :: 116.648 Ave N Shift Values>> N :: 115.7(5.05) 1.G41 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 181.010(S) CA :: 45.537 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.556 HA2 :: 5.428(S) HA3 :: 3.353 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 101.519 Ave N Shift Values>> N :: 109.91(4.29) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 C 0.46 G 0.01 C Shift Assignments>> C :: 180.839 CA :: 60.230 CB :: 41.950 CG1 :: 27.840 CG2 :: 16.462 CD1 :: 15.350 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 :: 7.923 HA :: 4.692 HB :: 0.916 HG12 :: 1.192 HG13 :: 0.710 HG21 :: 0.250 HG22 :: 0.250 HG23 :: 0.250 HD11 :: 0.721 HD12 :: 0.721 HD13 :: 0.721 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 :: 112.706 Ave N Shift Values>> N :: 121.6(4.72) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 L 0.23 C 0.18 R 0.01 C Shift Assignments>> C :: 173.206 CA :: 53.202 CB :: 45.508 CG :: 27.784 CD1 :: 25.918 CD2 :: 24.830 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 :: 8.552 HA :: 5.215 HB2 :: 1.464 HB3 :: 1.870 HG :: 1.488 HD11 :: 0.509 HD12 :: 0.509 HD13 :: 0.509 HD21 :: 1.102 HD22 :: 1.102 HD23 :: 1.102 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 :: 125.884 Ave N Shift Values>> N :: 121.98(4.07) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 C 0.26 R 0.16 L 0.08 C Shift Assignments>> C :: 176.367 CA :: 53.687 CB :: 44.847 CG :: 28.969 CD1 :: 25.918 CD2 :: 26.855 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 :: 9.959 HA :: 5.662 HB2 :: 2.064 HB3 :: 1.725 HG :: 1.914 HD11 :: 0.855 HD12 :: 0.855 HD13 :: 0.855 HD21 :: 0.953 HD22 :: 0.953 HD23 :: 0.953 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 :: 125.506 Ave N Shift Values>> N :: 121.98(4.07) 1.F45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 F 0.21 C 0.18 C Shift Assignments>> C :: 175.030 CA :: 55.197 CB :: 44.854 CD1 :: 131.854 CD2 :: 131.854 CE1 :: 130.000 CE2 :: 130.000 CZ :: 130.000 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 :: 8.291 HA :: 6.044 HB2 :: 2.739 HB3 :: 3.155 HD1 :: 6.831 HD2 :: 6.831 HE1 :: 6.764 HE2 :: 6.764 HZ :: 7.132 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 :: 118.247 Ave N Shift Values>> N :: 120.69(4.18) 1.N46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.64 D 0.18 C 0.16 C Shift Assignments>> C :: 177.453 CA :: 50.917 CB :: 39.709 CG :: 175.563 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 :: 7.847 HA :: 4.834 HB2 :: 3.515 HB3 :: 2.458 HD21 :: 7.998 HD22 :: 7.485 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 :: 121.701 ND2 :: 113.885 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 171.982 CA :: 46.246 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.506 HA3 :: 2.741 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.36 C 0.33 L 0.29 C Shift Assignments>> C :: 175.281 CA :: 55.807 CB :: 46.052 CG :: 27.580 CD1 :: 24.350 CD2 :: 24.350 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 :: 7.524 HA :: 4.604 HB2 :: 1.300 HB3 :: 1.483 HG :: 1.409 HD11 :: 0.803 HD12 :: 0.803 HD13 :: 0.803 HD21 :: 0.744 HD22 :: 0.744 HD23 :: 0.744 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 :: 119.739 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 0.58 Q 0.21 E 0.18 C Shift Assignments>> C :: 175.153 CA :: 54.728 CB :: 32.789 CG :: 34.752 CD :: 179.829 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 :: 8.802 HA :: 5.475 HB2 :: 2.477 HB3 :: 2.351 HG2 :: 2.627 HG3 :: 2.280 HE21 :: 7.687 HE22 :: 6.874 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 :: 117.347 NE2 :: 110.993 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.6 C 0.38 Y 0.01 C Shift Assignments>> C :: 174.950 CA :: 56.829 CB :: 41.400 CD1 :: 132.089 CD2 :: 132.089 CE1 :: 130.251 CE2 :: 133.017 CZ :: 127.379 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 :: 8.657 HA :: 5.747 HB2 :: 2.844 HB3 :: 3.769 HD1 :: 7.453 HD2 :: 7.433 HE1 :: 6.765 HE2 :: 6.765 HZ :: 6.514 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 :: 118.761 Ave N Shift Values>> N :: 120.69(4.18) 1.F51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 173.744 CA :: 56.356 CB :: 41.309 CD1 :: 130.769 CD2 :: 130.769 CE1 :: 130.013 CE2 :: 130.013 CZ :: 127.677 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 :: 8.446 HA :: 4.755 HB2 :: 1.083(S) HB3 :: 2.105 HD1 :: 6.520 HD2 :: 6.520 HE1 :: 6.861 HE2 :: 6.811 HZ :: 6.766 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 :: 121.221 Ave N Shift Values>> N :: 120.69(4.18) 1.Q52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 M 0.36 E 0.15 Q 0.04 C Shift Assignments>> C :: 172.177 CA :: 53.628 CB :: 32.447 CG :: 35.511 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 :: 8.196 HA :: 5.357 HB2 :: 1.812 HB3 :: 1.264 HG2 :: 2.114 HG3 :: 2.538 HE21 :: 8.631 HE22 :: 7.155 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 :: 129.479 NE2 :: 111.483 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 174.498 CA :: 60.582 CB :: 33.915 CG1 :: 21.596 CG2 :: 20.710 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 :: 8.436 HA :: 4.492 HB :: 1.870 HG11 :: 1.013 HG12 :: 1.013 HG13 :: 1.013 HG21 :: 0.944 HG22 :: 0.944 HG23 :: 0.944 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 :: 123.365 Ave N Shift Values>> N :: 121.02(4.96) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 G 0.3 L 0.15 A 0.02 C Shift Assignments>> C :: 174.834 CA :: 53.176 CB :: 47.270 CG :: 27.702 CD1 :: 24.256 CD2 :: 25.573 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 :: 9.179 HA :: 5.140 HB2 :: 1.726 HB3 :: 1.227 HG :: 1.442 HD11 :: 0.822 HD12 :: 0.822 HD13 :: 0.822 HD21 :: 0.716 HD22 :: 0.716 HD23 :: 0.716 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 :: 125.832 Ave N Shift Values>> N :: 121.98(4.07) 1.E55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.67 M 0.17 E 0.14 C Shift Assignments>> C :: 176.077 CA :: 53.744 CB :: 32.816 CG :: 37.424 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 :: 9.142 HA :: 5.725(S) HB2 :: 1.846 HB3 :: 2.338 HG2 :: 2.116 HG3 :: 2.264 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 :: 118.805 Ave N Shift Values>> N :: 120.68(3.68) 1.G56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 172.150 CA :: 45.836 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.829 HA2 :: 4.163 HA3 :: 4.233 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.838 Ave N Shift Values>> N :: 109.91(4.29) 1.T57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 175.587 CA :: 62.373 CB :: 70.048 CG2 :: 22.546 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 :: 8.867 HA :: 4.601 HB :: 4.666 HG21 :: 1.452 HG22 :: 1.452 HG23 :: 1.452 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 :: 113.188 Ave N Shift Values>> N :: 115.7(5.05) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 I 0.29 E 0.26 K 0.04 Q 0.02 M 0.02 C Shift Assignments>> C :: 178.126 CA :: 61.027 CB :: 29.811 CG :: 35.961 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 :: 8.622 HA :: 3.763 HB2 :: 2.067 HB3 :: 2.354 HG2 :: 2.335 HG3 :: 2.251 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 :: 123.240 Ave N Shift Values>> N :: 120.68(3.68) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.25 K 0.05 M 0.01 Q 0.01 C Shift Assignments>> C :: 179.107 CA :: 59.805 CB :: 29.400 CG :: 36.472 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 :: 9.000 HA :: 4.082 HB2 :: 1.966 HB3 :: 2.068 HG2 :: 2.343 HG3 :: 2.343 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 :: 116.776 Ave N Shift Values>> N :: 120.68(3.68) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.45 C 0.02 I 0.02 C Shift Assignments>> C :: 180.932 CA :: 54.679 CB :: 18.280 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.614 HA :: 4.191 HB1 :: 1.503 HB2 :: 1.503 HB3 :: 1.503 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.965 Ave N Shift Values>> N :: 123.23(3.7) 1.L61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.37 R 0.09 K 0.01 C Shift Assignments>> C :: 176.028 CA :: 57.936 CB :: 41.355 CG :: 27.233 CD1 :: 26.270 CD2 :: 24.531 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 :: 8.444 HA :: 3.892 HB2 :: 1.743 HB3 :: 1.174 HG :: 1.562 HD11 :: 0.620 HD12 :: 0.620 HD13 :: 0.620 HD21 :: 0.617 HD22 :: 0.617 HD23 :: 0.617 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 :: 117.846 Ave N Shift Values>> N :: 121.98(4.07) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.3 I 0.2 K 0.09 Q 0.04 M 0.01 HN Overlap>> 1.Y84 1.Y84 C Shift Assignments>> C :: 179.690 CA :: 59.805 CB :: 29.238 CG :: 35.912 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 :: 8.624 HA :: 4.003 HB2 :: 2.055 HB3 :: 2.153 HG2 :: 2.253 HG3 :: 2.369 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 :: 119.793 Ave N Shift Values>> N :: 120.68(3.68) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.246 CA :: 61.277 CB :: 62.938 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.460 HA :: 4.229 HB2 :: 3.972 HB3 :: 3.972 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 :: 113.341 Ave N Shift Values>> N :: 116.3(3.95) 1.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 R 0.24 L 0.1 A 0.02 K 0.01 C Shift Assignments>> C :: 178.777 CA :: 57.559 CB :: 41.302 CG :: 27.439 CD1 :: 21.770 CD2 :: 27.866 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 :: 7.857 HA :: 4.309 HB2 :: 1.695 HB3 :: 1.527 HG :: 1.269 HD11 :: 0.726 HD12 :: 0.726 HD13 :: 0.726 HD21 :: 0.924 HD22 :: 0.924 HD23 :: 0.924 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 :: 121.837 Ave N Shift Values>> N :: 121.98(4.07) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.57 C 0.42 C Shift Assignments>> C :: 177.277 CA :: 59.651 CB :: 38.317 CD1 :: 130.578 CD2 :: 130.578 CE1 :: 131.000 CE2 :: 131.000 CZ :: 127.997 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 :: 9.470 HA :: 4.063 HB2 :: 2.906 HB3 :: 2.906 HD1 :: 6.733 HD2 :: 6.733 HE1 :: 6.588 HE2 :: 6.588 HZ :: 6.597 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 :: 119.705 Ave N Shift Values>> N :: 120.69(4.18) 1.S66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.836 CA :: 61.997 CB :: 62.614 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.660 HA :: 3.994 HB2 :: 3.939 HB3 :: 3.939 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 :: 113.327 Ave N Shift Values>> N :: 116.3(3.95) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.23 K 0.05 M 0.02 Q 0.01 C Shift Assignments>> C :: 179.380 CA :: 59.538 CB :: 29.638 CG :: 36.641 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 :: 7.137 HA :: 4.001 HB2 :: 2.246 HB3 :: 1.981 HG2 :: 2.412 HG3 :: 2.101 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 :: 121.080 Ave N Shift Values>> N :: 120.68(3.68) 1.I68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 180.804 CA :: 64.394 CB :: 38.185 CG1 :: 28.486 CG2 :: 17.069 CD1 :: 14.017 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 :: 8.276 HA :: 3.667 HB :: 1.311 HG12 :: 1.170 HG21 :: 0.025 HG22 :: 0.025 HG23 :: 0.025 HD11 :: 0.114 HD12 :: 0.114 HD13 :: 0.114 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 :: 121.779 Ave N Shift Values>> N :: 121.6(4.72) 1.Q69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.47 Q 0.28 E 0.23 C Shift Assignments>> C :: 176.533 CA :: 59.993 CB :: 29.303 CG :: 34.910 CD :: 179.217 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 :: 8.391 HA :: 3.351 HB2 :: 1.606 HB3 :: 1.606 HG2 :: 1.349(S) HG3 :: 1.349(S) HE21 :: 6.616 HE22 :: 5.888 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 :: 119.710 NE2 :: 111.557 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.236 CA :: 58.070 CB :: 64.148 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.027 HA :: 4.498 HB2 :: 3.922 HB3 :: 3.922 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 :: 112.216 Ave N Shift Values>> N :: 116.3(3.95) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.2 R 0.14 C 0.12 G 0.09 K 0.05 N 0.04 F 0.02 Y 0.02 C Shift Assignments>> CA :: 52.339 CB :: 42.988 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 :: 7.416 HA :: 4.761 HB2 :: 2.644 HB3 :: 2.901 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 :: 127.161 Ave N Shift Values>> N :: 120.73(4.2) 1.P72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 177.937 CA :: 63.729 CB :: 32.334 CG :: 27.182 CD :: 50.603 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 :: 4.840 HB2 :: 2.369 HB3 :: 2.041 HG2 :: 2.061 HG3 :: 2.061 HD2 :: 3.947 HD3 :: 3.799 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.R73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.39 G 0.13 K 0.05 C Shift Assignments>> C :: 175.313 CA :: 57.973 CB :: 30.781 CD :: 43.845 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 :: 9.142 HA :: 4.246 HB2 :: 1.919 HB3 :: 1.663 HG2 :: 1.061 HG3 :: 1.061 HD2 :: 2.766 HD3 :: 3.336 HE :: 8.763 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 :: 118.437 NE :: 82.856 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.H74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 H 0.17 Y 0.01 C Shift Assignments>> C :: 172.043 CA :: 53.421 CB :: 34.446 CD2 :: 115.591 CE1 :: 136.911 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 :: 8.239 HA :: 5.330 HB2 :: 3.271 HB3 :: 3.446 HD2 :: 7.515 HE1 :: 7.018 HE2 :: 11.060 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 :: 114.290 NE2 :: 164.263 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 G 0.2 R 0.17 K 0.17 C Shift Assignments>> C :: 173.453 CA :: 53.713 CB :: 33.231 CG :: 25.247 CD :: 43.686 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 :: 9.362 HA :: 4.833 HB2 :: 1.826 HB3 :: 1.663 HG2 :: 1.080 HG3 :: 1.134 HD2 :: 2.902 HD3 :: 2.902 HE :: 7.070 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 :: 114.629 NE :: 84.918 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.D76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 N 0.16 C 0.15 Y 0.14 F 0.14 L 0.1 K 0.02 I 0.01 C Shift Assignments>> C :: 174.039 CA :: 55.057 CB :: 39.759 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 :: 8.702 HA :: 4.113 HB2 :: 2.577 HB3 :: 2.858 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 :: 118.050 Ave N Shift Values>> N :: 120.73(4.2) 1.V77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 C Shift Assignments>> C :: 177.236 CA :: 63.198 CB :: 30.644 CG1 :: 20.376 CG2 :: 21.624 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 :: 7.913 HA :: 3.947 HB :: 1.763 HG11 :: 0.077 HG12 :: 0.077 HG13 :: 0.077 HG21 :: 0.381 HG22 :: 0.381 HG23 :: 0.381 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 :: 118.073 Ave N Shift Values>> N :: 121.02(4.96) 1.V78 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>> CA :: 61.470 CB :: 35.139 CG1 :: 20.905 CG2 :: 20.905 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 :: 9.511 HA :: 4.343 HB :: 1.969 HG11 :: 0.889 HG12 :: 0.889 HG13 :: 0.889 HG21 :: 0.889 HG22 :: 0.889 HG23 :: 0.889 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 :: 131.425 Ave N Shift Values>> N :: 121.02(4.96) 1.E79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 M 0.09 I 0.07 K 0.04 Q 0.01 C Shift Assignments>> C :: 175.945 CA :: 57.469 CB :: 30.626 CG :: 36.686 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 :: 8.884 HA :: 4.190 HB2 :: 1.948 HB3 :: 2.030 HG2 :: 2.001 HG3 :: 1.828 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 :: 128.013 Ave N Shift Values>> N :: 120.68(3.68) 1.L80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.36 L 0.26 C 0.26 R 0.07 A 0.03 C Shift Assignments>> C :: 176.824 CA :: 54.962 CB :: 44.564 CG :: 26.739 CD1 :: 22.950 CD2 :: 26.803 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 :: 9.311 HA :: 4.517 HB2 :: 1.414 HB3 :: 1.228 HG :: 1.755 HD11 :: 0.849 HD12 :: 0.849 HD13 :: 0.849 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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 :: 127.019 Ave N Shift Values>> N :: 121.98(4.07) 1.M81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 M 0.32 A 0.16 I 0.02 C Shift Assignments>> C :: 172.699 CA :: 56.277 CB :: 36.399 CG :: 32.554 CE :: 18.522 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 :: 7.580 HA :: 4.395 HB2 :: 1.937 HB3 :: 1.661 HG2 :: 2.435 HG3 :: 2.106 HE1 :: 1.957 HE2 :: 1.957 HE3 :: 1.957 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 :: 116.762 Ave N Shift Values>> N :: 120.1(3.88) 1.R82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.35 G 0.12 K 0.12 C Shift Assignments>> C :: 174.211 CA :: 55.846 CB :: 32.468 CG :: 27.586 CD :: 43.781 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 :: 8.181 HA :: 5.197 HB2 :: 1.858 HB3 :: 1.579 HG2 :: 1.210 HG3 :: 1.272 HD2 :: 3.156 HD3 :: 2.964 HE :: 7.739 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 :: 124.954 NE :: 84.396 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.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.02 D 0.01 C Shift Assignments>> C :: 174.185 CA :: 52.392 CB :: 45.138 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 :: 8.615 HA :: 4.811 HB2 :: 2.555 HB3 :: 2.412 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 :: 124.864 Ave N Shift Values>> N :: 120.73(4.2) 1.Y84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 HN Overlap>> 1.E62 1.E62 C Shift Assignments>> C :: 175.935 CA :: 57.496 CB :: 40.013 CD1 :: 133.011 CD2 :: 133.011 CE1 :: 118.291 CE2 :: 118.291 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 :: 8.556 HA :: 5.348 HB2 :: 2.696 HB3 :: 3.074 HD1 :: 7.141 HD2 :: 7.141 HE1 :: 6.806 HE2 :: 6.806 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 :: 119.705 Ave N Shift Values>> N :: 120.79(4.69) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T40 1.T40 C Shift Assignments>> C :: 173.141 CA :: 56.590 CB :: 65.148 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.684 HA :: 4.624 HB2 :: 3.516 HB3 :: 3.649 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 :: 116.700 Ave N Shift Values>> N :: 116.3(3.95) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.21 C 0.03 L 0.01 C Shift Assignments>> C :: 176.805 CA :: 52.785 CB :: 19.751 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.723 HA :: 4.430 HB1 :: 1.294 HB2 :: 1.294 HB3 :: 1.294 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.820 Ave N Shift Values>> N :: 123.23(3.7) 1.Y87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.41 C Shift Assignments>> C :: 173.549 CA :: 56.031 CB :: 40.189 CD1 :: 133.581 CD2 :: 133.781 CE1 :: 117.910 CE2 :: 117.910 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 :: 7.586 HA :: 4.646 HB2 :: 2.702 HB3 :: 3.009 HD1 :: 6.912 HD2 :: 6.912 HE1 :: 6.749 HE2 :: 6.749 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 :: 114.195 Ave N Shift Values>> N :: 120.79(4.69) 1.R88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.35 G 0.14 K 0.11 C Shift Assignments>> C :: 176.201 CA :: 55.828 CB :: 31.416 CG :: 28.929 CD :: 43.871 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 :: 8.520 HA :: 4.096 HB2 :: 1.538 HB3 :: 1.657 HG2 :: 1.226 HG3 :: 1.382 HD2 :: 2.917 HD3 :: 3.403 HE :: 6.690 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 :: 122.154 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.R89 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.38 R 0.38 K 0.12 G 0.1 C Shift Assignments>> C :: 176.860 CA :: 57.241 CB :: 30.678 CG :: 28.929 CD :: 43.673 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 :: 11.667(A) HA :: 4.146 HB2 :: 0.802(S) HB3 :: 1.177 HG2 :: 1.361 HG3 :: 1.361 HD2 :: 2.621 HD3 :: 2.741 HE :: 7.508 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 :: 129.281 NE :: 85.729 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.F90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.51 C 0.47 C Shift Assignments>> C :: 175.092 CA :: 56.514 CB :: 37.912 CD1 :: 131.854 CD2 :: 131.854 CE1 :: 130.362 CE2 :: 130.362 CZ :: 127.696 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 :: 9.437 HA :: 4.872 HB2 :: 3.264 HB3 :: 2.799 HD1 :: 7.081 HD2 :: 7.081 HE1 :: 7.132 HE2 :: 7.132 HZ :: 6.947 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 :: 120.878 Ave N Shift Values>> N :: 120.69(4.18) 1.H91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 H 0.44 C Shift Assignments>> C :: 177.367 CA :: 57.689 CB :: 31.841 CD2 :: 118.803 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 :: 7.633 HA :: 4.249 HB2 :: 3.024 HB3 :: 3.024 HD2 :: 6.970 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 :: 117.239 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.G92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 173.514 CA :: 45.799 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.794 HA2 :: 3.637 HA3 :: 4.185 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.080 Ave N Shift Values>> N :: 109.91(4.29) 1.T93 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>> C :: 173.680 CA :: 61.138 CB :: 69.861 CG2 :: 22.000 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 :: 7.776 HA :: 4.442 HB :: 4.238 HG21 :: 1.151 HG22 :: 1.151 HG23 :: 1.151 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 :: 116.322 Ave N Shift Values>> N :: 115.7(5.05) 1.G94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 C 0.24 P 0.04 A 0.03 L 0.02 N 0.01 C Shift Assignments>> C :: 174.079 CA :: 47.534 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.762 HA2 :: 4.190 HA3 :: 4.322 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.002 Ave N Shift Values>> N :: 109.91(4.29) 1.M95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 M 0.1 A 0.09 C Shift Assignments>> C :: 172.424 CA :: 54.009 CB :: 30.100 CG :: 28.545 CE :: 14.538 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 :: 7.452 HA :: 4.537 HB2 :: 2.030 HB3 :: 1.872 HG2 :: 2.212 HG3 :: 2.018 HE1 :: 2.105 HE2 :: 2.105 HE3 :: 2.105 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 :: 114.096 Ave N Shift Values>> N :: 120.1(3.88) 1.R96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.26 K 0.19 G 0.09 C Shift Assignments>> C :: 173.353 CA :: 54.856 CB :: 33.647 CG :: 27.294 CD :: 43.345 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 :: 7.427 HA :: 4.525 HB2 :: 1.610 HB3 :: 1.610 HG2 :: 1.485 HG3 :: 1.485 HD2 :: 2.580 HD3 :: 2.712 HE :: 7.225 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 :: 123.679 NE :: 84.542 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.I97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 I 0.23 A 0.05 G 0.01 C Shift Assignments>> C :: 173.825 CA :: 57.076 CB :: 41.801 CG1 :: 29.184 CG2 :: 16.398 CD1 :: 14.988 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 :: 8.646 HA :: 5.806 HB :: 1.650 HG12 :: 1.463 HG13 :: 1.203 HG21 :: 0.990 HG22 :: 0.990 HG23 :: 0.990 HD11 :: 0.842 HD12 :: 0.842 HD13 :: 0.842 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 :: 120.891 Ave N Shift Values>> N :: 121.6(4.72) 1.L98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 C 0.29 L 0.24 G 0.15 C Shift Assignments>> C :: 174.208 CA :: 55.083 CB :: 43.842 CG :: 28.558 CD1 :: 25.701 CD2 :: 26.319 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 :: 8.896 HA :: 4.749 HB2 :: 1.575 HB3 :: 1.477 HG :: 1.538 HD11 :: 0.762 HD12 :: 0.762 HD13 :: 0.762 HD21 :: 0.659 HD22 :: 0.659 HD23 :: 0.659 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 :: 127.872 Ave N Shift Values>> N :: 121.98(4.07) 1.D99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.35 D 0.28 C 0.13 L 0.07 F 0.06 Y 0.06 K 0.01 C Shift Assignments>> C :: 177.066 CA :: 52.790 CB :: 39.817 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 :: 9.085 HA :: 5.120 HB2 :: 2.478 HB3 :: 3.283 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 :: 125.120 Ave N Shift Values>> N :: 120.73(4.2) 1.L100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 L 0.31 R 0.16 K 0.05 C Shift Assignments>> C :: 178.205 CA :: 56.842 CB :: 41.225 CG :: 27.619 CD1 :: 27.841 CD2 :: 23.252 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 :: 9.054 HA :: 4.182 HB2 :: 1.680 HB3 :: 1.860 HG :: 1.905 HD11 :: 1.033 HD12 :: 1.033 HD13 :: 1.033 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 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 :: 123.395 Ave N Shift Values>> N :: 121.98(4.07) 1.R101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.4 C 0.34 K 0.11 G 0.08 L 0.03 C Shift Assignments>> C :: 177.470 CA :: 58.032 CB :: 29.701 CG :: 26.488 CD :: 43.473 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 :: 8.486 HA :: 4.143 HB2 :: 1.914 HB3 :: 1.914 HG2 :: 1.689 HG3 :: 1.368 HD2 :: 3.037 HD3 :: 3.037 HE :: 9.149(S) 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 :: 116.441 NE :: 84.442 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.L102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.24 A 0.13 R 0.04 C Shift Assignments>> C :: 176.281 CA :: 54.264 CB :: 41.804 CG :: 26.755 CD1 :: 25.531 CD2 :: 22.046 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 :: 7.890 HA :: 4.268 HB2 :: 1.406 HB3 :: 1.753 HG :: 1.493 HD11 :: 1.003 HD12 :: 1.003 HD13 :: 1.003 HD21 :: 0.755 HD22 :: 0.755 HD23 :: 0.755 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 :: 116.010 Ave N Shift Values>> N :: 121.98(4.07) 1.F103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 C 0.27 G 0.21 C Shift Assignments>> C :: 178.868 CA :: 57.659 CB :: 43.790 CD1 :: 131.481 CD2 :: 131.481 CE1 :: 131.283 CE2 :: 131.283 CZ :: 129.617 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 :: 7.438 HA :: 4.730 HB2 :: 2.600 HB3 :: 3.364 HD1 :: 7.292 HD2 :: 7.292 HE1 :: 7.337 HE2 :: 7.337 HZ :: 7.345 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 :: 117.399 Ave N Shift Values>> N :: 120.69(4.18) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 M 0.14 K 0.05 Q 0.03 I 0.02 C Shift Assignments>> C :: 177.784 CA :: 55.638 CB :: 30.706 CG :: 36.454 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 :: 8.630 HA :: 4.590 HB2 :: 2.338 HB3 :: 2.017 HG2 :: 2.372 HG3 :: 2.446 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 :: 119.969 Ave N Shift Values>> N :: 120.68(3.68) 1.T105 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 :: 175.478 CA :: 66.301 CB :: 68.849 CG2 :: 22.426 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 :: 8.723 HA :: 3.792 HB :: 4.124 HG21 :: 1.208 HG22 :: 1.208 HG23 :: 1.208 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 :: 117.537 Ave N Shift Values>> N :: 115.7(5.05) 1.D106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 F 0.23 C 0.18 D 0.12 L 0.08 I 0.05 N 0.04 K 0.03 E 0.01 C Shift Assignments>> C :: 178.488 CA :: 56.862 CB :: 39.744 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 :: 8.693 HA :: 4.468 HB2 :: 2.722 HB3 :: 2.722 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 :: 119.473 Ave N Shift Values>> N :: 120.73(4.2) 1.G107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 C 0.16 L 0.04 C Shift Assignments>> C :: 176.303 CA :: 46.818 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.932 HA2 :: 4.054 HA3 :: 4.194 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.360 Ave N Shift Values>> N :: 109.91(4.29) 1.A108 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 C Shift Assignments>> C :: 178.761 CA :: 54.955 CB :: 18.469 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.504 HA :: 3.449 HB1 :: 1.163 HB2 :: 1.163 HB3 :: 1.163 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.090 Ave N Shift Values>> N :: 123.23(3.7) 1.L109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.38 R 0.13 K 0.01 C Shift Assignments>> C :: 178.508 CA :: 57.972 CB :: 41.456 CG :: 28.682 CD1 :: 24.840 CD2 :: 24.297 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 :: 7.935 HA :: 3.888 HB2 :: 1.593 HB3 :: 1.748 HG :: 1.690 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 HD21 :: 0.727 HD22 :: 0.727 HD23 :: 0.727 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 :: 117.297 Ave N Shift Values>> N :: 121.98(4.07) 1.E110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.21 K 0.06 Q 0.02 M 0.02 C Shift Assignments>> C :: 178.943 CA :: 59.606 CB :: 29.534 CG :: 36.277 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 :: 7.817 HA :: 3.910 HB2 :: 2.068 HB3 :: 2.150 HG2 :: 2.253 HG3 :: 2.406 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 :: 117.183 Ave N Shift Values>> N :: 120.68(3.68) 1.E111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.27 K 0.15 Q 0.13 I 0.08 M 0.03 R 0.01 C Shift Assignments>> C :: 178.342 CA :: 58.864 CB :: 29.192 CG :: 35.204 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 :: 7.616 HA :: 4.117 HB2 :: 2.081 HB3 :: 1.933 HG2 :: 2.321 HG3 :: 2.138 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 :: 119.218 Ave N Shift Values>> N :: 120.68(3.68) 1.I112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.36 V 0.04 C Shift Assignments>> C :: 178.769 CA :: 64.124 CB :: 37.728 CG1 :: 29.866 CG2 :: 17.677 CD1 :: 17.794 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 :: 7.834 HA :: 3.636 HB :: 2.033 HG12 :: 1.763 HG13 :: 1.139 HG21 :: 0.874 HG22 :: 0.874 HG23 :: 0.874 HD11 :: 1.011 HD12 :: 1.011 HD13 :: 1.011 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 :: 117.569 Ave N Shift Values>> N :: 121.6(4.72) 1.L113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.43 R 0.08 A 0.01 C Shift Assignments>> C :: 179.030 CA :: 57.243 CB :: 41.124 CG :: 27.477 CD1 :: 22.819 CD2 :: 25.718 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 :: 8.177 HA :: 4.096 HB2 :: 1.498 HB3 :: 1.855 HG :: 1.814 HD11 :: 0.664 HD12 :: 0.664 HD13 :: 0.664 HD21 :: 0.802 HD22 :: 0.802 HD23 :: 0.802 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 :: 119.434 Ave N Shift Values>> N :: 121.98(4.07) 1.R114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.09 K 0.08 C Shift Assignments>> C :: 177.902 CA :: 58.850 CB :: 30.222 CG :: 27.809 CD :: 43.540 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 :: 7.701 HA :: 4.105 HB2 :: 1.901 HB3 :: 1.764 HG2 :: 1.451 HG3 :: 1.674 HD2 :: 3.151 HD3 :: 3.151 HE :: 7.393 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 :: 118.922 NE :: 84.615 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.F115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.56 C 0.42 C Shift Assignments>> C :: 175.547 CA :: 57.178 CB :: 39.288 CD1 :: 132.000 CD2 :: 132.200 CE1 :: 130.735 CE2 :: 130.735 CZ :: 128.967 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 :: 7.537 HA :: 4.932 HB2 :: 3.276 HB3 :: 3.276 HD1 :: 7.367 HD2 :: 7.367 HE1 :: 7.319 HE2 :: 7.319 HZ :: 7.222 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 :: 115.058 Ave N Shift Values>> N :: 120.69(4.18) 1.S116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 174.194 CA :: 58.422 CB :: 65.358 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.678 HA :: 4.751 HB2 :: 3.481 HB3 :: 3.481 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 :: 116.094 Ave N Shift Values>> N :: 116.3(3.95) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 HN Overlap>> 1.S133 1.S133 C Shift Assignments>> C :: 176.672 CA :: 61.074 CB :: 69.160 CG2 :: 21.595 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 :: 8.387 HA :: 4.408 HB :: 4.251 HG21 :: 1.060 HG22 :: 1.060 HG23 :: 1.060 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 :: 113.457 Ave N Shift Values>> N :: 115.7(5.05) 1.F118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.39 Y 0.35 C 0.25 C Shift Assignments>> C :: 176.400 CA :: 59.121 CB :: 39.564 CD1 :: 131.481 CD2 :: 131.481 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 :: 8.246 HA :: 4.407 HB2 :: 2.858 HB3 :: 3.037 HD1 :: 7.230 HD2 :: 7.227 HE1 :: 7.130 HE2 :: 7.130 HZ :: 6.928 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 :: 121.352 Ave N Shift Values>> N :: 120.69(4.18) 1.G119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.512 CA :: 45.635 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.284 HA2 :: 3.728 HA3 :: 3.728 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.617 Ave N Shift Values>> N :: 109.91(4.29) 1.V120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 176.264 CA :: 62.192 CB :: 32.445 CG1 :: 19.863 CG2 :: 20.255 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 :: 7.748 HA :: 4.164 HB :: 2.129 HG11 :: 0.825 HG12 :: 0.825 HG13 :: 0.825 HG21 :: 0.814 HG22 :: 0.814 HG23 :: 0.814 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 :: 116.802 Ave N Shift Values>> N :: 121.02(4.96) 1.T121 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 :: 174.075 CA :: 62.235 CB :: 69.473 CG2 :: 21.825 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 :: 7.919 HA :: 4.264 HB :: 4.206 HG21 :: 1.158 HG22 :: 1.158 HG23 :: 1.158 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 :: 115.098 Ave N Shift Values>> N :: 115.7(5.05) 1.E122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.32 M 0.13 K 0.09 Q 0.07 I 0.01 C Shift Assignments>> CA :: 54.305 CB :: 30.170 CG :: 36.014 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 :: 8.058 HA :: 4.511 HB2 :: 1.910 HB3 :: 2.006 HG2 :: 2.215 HG3 :: 2.215 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 :: 123.077 Ave N Shift Values>> N :: 120.68(3.68) 1.P123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.11 C Shift Assignments>> C :: 177.060 CA :: 64.632 CB :: 30.997 CG :: 27.053 CD :: 50.558 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 :: 3.990 HB2 :: 1.418 HB3 :: 1.418 HG2 :: 1.619 HG3 :: 1.420 HD2 :: 3.457 HD3 :: 3.599 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.V124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 175.898 CA :: 63.965 CB :: 31.722 CG1 :: 20.991 CG2 :: 20.691 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 :: 7.730 HA :: 3.872 HB :: 2.114 HG11 :: 0.897 HG12 :: 0.897 HG13 :: 0.897 HG21 :: 0.917 HG22 :: 0.917 HG23 :: 0.917 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 :: 114.469 Ave N Shift Values>> N :: 121.02(4.96) 1.N125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 D 0.29 C 0.2 C Shift Assignments>> C :: 174.821 CA :: 53.709 CB :: 39.098 CG :: 176.747 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 :: 8.018 HA :: 4.747 HB2 :: 2.738 HB3 :: 2.987 HD21 :: 7.672 HD22 :: 6.989 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 :: 118.567 ND2 :: 113.066 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 R 0.25 C 0.11 D 0.1 K 0.07 G 0.06 F 0.04 Y 0.03 C Shift Assignments>> C :: 178.234 CA :: 54.861 CB :: 43.352 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 :: 8.016 HA :: 4.712 HB2 :: 2.656 HB3 :: 3.019 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 :: 122.166 Ave N Shift Values>> N :: 120.73(4.2) 1.R127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.2 R 0.16 P 0.12 Q 0.1 K 0.1 L 0.09 C 0.07 H 0.06 E 0.04 C Shift Assignments>> CG :: 27.779 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 :: 8.678 HA :: 4.570 HG2 :: 1.815 HG3 :: 1.815 HD2 :: 3.274 HD3 :: 3.274 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 :: 122.382 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.M128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.44 I 0.01 C Shift Assignments>> C :: 177.785 CA :: 59.686 CB :: 32.270 CG :: 31.488 CE :: 17.708 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 :: 8.486 HA :: 3.918 HB2 :: 2.178 HB3 :: 2.410 HG2 :: 2.587 HG3 :: 2.420 HE1 :: 2.097 HE2 :: 2.097 HE3 :: 2.097 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 :: 118.235 Ave N Shift Values>> N :: 120.1(3.88) 1.F129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.77 C 0.22 C Shift Assignments>> C :: 178.597 CA :: 62.579 CB :: 39.023 CD1 :: 131.237 CD2 :: 131.237 CE1 :: 130.363 CE2 :: 130.363 CZ :: 128.970 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 :: 8.705 HA :: 4.000 HB2 :: 2.979 HB3 :: 3.297 HD1 :: 6.914 HD2 :: 6.914 HE1 :: 7.125 HE2 :: 7.125 HZ :: 7.119 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 :: 120.091 Ave N Shift Values>> N :: 120.69(4.18) 1.R130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 G 0.14 K 0.05 C Shift Assignments>> C :: 179.557 CA :: 60.073 CB :: 30.128 CG :: 27.979 CD :: 43.643 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 :: 8.532 HA :: 3.960 HB2 :: 1.916 HB3 :: 2.048 HG2 :: 1.698 HG3 :: 1.936 HD2 :: 3.305 HD3 :: 3.247 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 :: 120.758 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.L131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 L 0.34 R 0.24 K 0.03 G 0.02 C Shift Assignments>> C :: 179.224 CA :: 58.197 CB :: 42.456 CG :: 27.437 CD1 :: 27.190 CD2 :: 24.076 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 :: 7.956 HA :: 4.172 HB2 :: 1.606 HB3 :: 2.146 HG :: 1.954 HD11 :: 0.903 HD12 :: 0.903 HD13 :: 0.903 HD21 :: 0.998 HD22 :: 0.998 HD23 :: 0.998 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 :: 120.702 Ave N Shift Values>> N :: 121.98(4.07) 1.L132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 L 0.3 R 0.19 G 0.07 C Shift Assignments>> C :: 178.002 CA :: 58.338 CB :: 42.989 CG :: 26.278 CD1 :: 26.755 CD2 :: 26.693 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 :: 8.392 HA :: 3.359 HB2 :: 1.303 HB3 :: 1.690 HG :: 1.611 HD11 :: 0.745 HD12 :: 0.745 HD13 :: 0.745 HD21 :: 0.825 HD22 :: 0.825 HD23 :: 0.825 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 :: 120.902 Ave N Shift Values>> N :: 121.98(4.07) 1.S133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T117 1.T117 C Shift Assignments>> C :: 176.212 CA :: 62.230 CB :: 62.230 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.332 HA :: 3.680 HB2 :: 3.492 HB3 :: 3.492 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 :: 113.539 Ave N Shift Values>> N :: 116.3(3.95) 1.A134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.42 C 0.02 I 0.02 C Shift Assignments>> C :: 179.223 CA :: 54.844 CB :: 18.254 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.649 HA :: 4.135 HB1 :: 1.519 HB2 :: 1.519 HB3 :: 1.519 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.732 Ave N Shift Values>> N :: 123.23(3.7) 1.F135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.7 C 0.28 C Shift Assignments>> C :: 177.962 CA :: 61.585 CB :: 38.806 CD1 :: 131.654 CD2 :: 131.854 CE1 :: 130.587 CE2 :: 130.587 CZ :: 129.243 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 :: 7.584 HA :: 4.028 HB2 :: 2.264 HB3 :: 2.613 HD1 :: 6.900 HD2 :: 6.900 HE1 :: 7.060 HE2 :: 7.040 HZ :: 7.015 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 :: 118.873 Ave N Shift Values>> N :: 120.69(4.18) 1.I136 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 :: 177.316 CA :: 64.885 CB :: 38.785 CG1 :: 29.686 CG2 :: 17.872 CD1 :: 14.190 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 :: 7.755 HA :: 3.350 HB :: 1.732 HG12 :: 1.790 HG13 :: 0.880 HG21 :: 0.863 HG22 :: 0.863 HG23 :: 0.863 HD11 :: 0.600 HD12 :: 0.600 HD13 :: 0.600 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 :: 117.950 Ave N Shift Values>> N :: 121.6(4.72) 1.A137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.41 C 0.03 I 0.01 C Shift Assignments>> C :: 179.022 CA :: 54.364 CB :: 18.807 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.081 HA :: 4.097 HB1 :: 1.376 HB2 :: 1.376 HB3 :: 1.376 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.474 Ave N Shift Values>> N :: 123.23(3.7) 1.D138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.19 K 0.14 C 0.11 F 0.1 Y 0.08 N 0.06 R 0.03 C Shift Assignments>> C :: 177.560 CA :: 54.967 CB :: 41.187 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 :: 7.891 HA :: 4.583 HB2 :: 2.658 HB3 :: 2.658 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 :: 116.219 Ave N Shift Values>> N :: 120.73(4.2) 1.G139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 174.751 CA :: 46.240 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.703 HA2 :: 3.731 HA3 :: 3.731 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.127 Ave N Shift Values>> N :: 109.91(4.29) 1.G140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.115 CA :: 45.348 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.121 HA2 :: 3.779 HA3 :: 3.779 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.871 Ave N Shift Values>> N :: 109.91(4.29) 1.R141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.12 G 0.06 C Shift Assignments>> C :: 175.526 CA :: 56.125 CB :: 31.348 CG :: 26.801 CD :: 43.257 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 :: 7.639 HA :: 4.236 HB2 :: 1.603 HB3 :: 1.603 HG2 :: 1.395 HG3 :: 1.411 HD2 :: 3.040 HD3 :: 3.121 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 :: 119.386 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.Y142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 175.086 CA :: 57.693 CB :: 39.153 CD1 :: 133.049 CD2 :: 133.349 CE1 :: 117.908 CE2 :: 117.908 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 :: 8.237 HA :: 4.596 HB2 :: 2.715 HB3 :: 3.020 HD1 :: 7.027 HD2 :: 7.027 HE1 :: 6.751 HE2 :: 6.751 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 :: 120.114 Ave N Shift Values>> N :: 120.79(4.69) 1.C143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.2 K 0.16 C 0.11 F 0.1 Y 0.08 N 0.05 R 0.05 C Shift Assignments>> C :: 173.958 CA :: 55.119 CB :: 41.361 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.304 HA :: 4.652 HB2 :: 3.150 HB3 :: 2.891 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.395 Ave N Shift Values>> N :: 119.95(4.79) 1.L144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.26 R 0.09 A 0.02 C Shift Assignments>> CA :: 53.059 CB :: 41.681 CG :: 27.792 CD1 :: 23.862 CD2 :: 25.718 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 :: 8.297 HA :: 4.615 HB2 :: 1.589 HB3 :: 1.589 HG :: 1.640 HD11 :: 0.926 HD12 :: 0.926 HD13 :: 0.926 HD21 :: 0.934 HD22 :: 0.934 HD23 :: 0.934 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 :: 124.909 Ave N Shift Values>> N :: 121.98(4.07) 1.P145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 176.539 CA :: 62.876 CB :: 32.037 CG :: 27.389 CD :: 50.574 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 :: 4.410 HB2 :: 1.890 HB3 :: 2.259 HG2 :: 1.977 HG3 :: 2.037 HD2 :: 3.798 HD3 :: 3.650 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.E146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.36 M 0.08 K 0.08 Q 0.03 I 0.02 C Shift Assignments>> CA :: 54.389 CB :: 29.891 CG :: 36.555 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 :: 8.348 HA :: 4.553 HB2 :: 1.875 HB3 :: 2.028 HG2 :: 2.326 HG3 :: 2.326 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 :: 122.459 Ave N Shift Values>> N :: 120.68(3.68) 1.P147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> CA :: 63.177 CB :: 31.872 CG :: 27.369 CD :: 50.689 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 :: 4.407 HB2 :: 2.249 HB3 :: 1.983 HG2 :: 1.977 HG3 :: 2.032 HD2 :: 3.683 HD3 :: 3.795 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.L148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.28 K 0.12 G 0.09 R 0.02 C Shift Assignments>> CA :: 56.792 CB :: 43.488 CG :: 27.224 CD2 :: 23.534 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 :: 7.883 HA :: 4.176 HB2 :: 1.565 HB3 :: 1.565 HG :: 1.638 HD21 :: 0.871 HD22 :: 0.871 HD23 :: 0.871 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 :: 128.363 Ave N Shift Values>> N :: 121.98(4.07) 2.FMN1 Overall Status: Residue type FMN not supported. ########################################################################### Overall Results: #Consistent: 140 #Clerical: 0 #Suspicious: 6 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 147 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 148 #Suspicious: 0 C Shift Results: #Consistent: 669 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent:1060 #Duplicate: 0 #Unknown: 0 #Suspicious: 13 #Anomalous: 1 N Shift Results: #Consistent: 152 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.L26 HD11 = -0.201(S), Expected = 0.77, Std = 0.2700, ChiSquare = 3.2278e-04 1.L26 HD12 = -0.201(S), Expected = 0.77, Std = 0.2700, ChiSquare = 3.2278e-04 1.L26 HD13 = -0.201(S), Expected = 0.77, Std = 0.2700, ChiSquare = 3.2278e-04 1.L26 HD21 = -0.593(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3507e-06 1.L26 HD22 = -0.593(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3507e-06 1.L26 HD23 = -0.593(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3507e-06 1.N34 ND2 = 103.316(A), Expected = 112.83, Std = 2.6000, ChiSquare = 2.5297e-04 1.G41 C = 181.010(S), Expected = 174.04, Std = 1.9400, ChiSquare = 3.2716e-04 1.G41 HA2 = 5.428(S), Expected = 3.95, Std = 0.4000, ChiSquare = 2.1989e-04 1.F51 HB2 = 1.083(S), Expected = 2.99, Std = 0.3700, ChiSquare = 2.5491e-07 1.E55 HA = 5.725(S), Expected = 4.26, Std = 0.4300, ChiSquare = 6.5687e-04 1.Q69 HG2 = 1.349(S), Expected = 2.32, Std = 0.2900, ChiSquare = 8.1316e-04 1.Q69 HG3 = 1.349(S), Expected = 2.32, Std = 0.2900, ChiSquare = 8.1316e-04 1.R89 H = 11.667(A), Expected = 8.24, Std = 0.6000, ChiSquare = 1.1188e-08 1.R89 HB2 = 0.802(S), Expected = 1.79, Std = 0.2800, ChiSquare = 4.1781e-04 1.R101 HE = 9.149(S), Expected = 7.32, Std = 0.5200, ChiSquare = 4.3595e-04