Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.71 I 0.18 A 0.07 C 0.02 C Shift Assignments>> CA :: 57.00 CB :: 16.80 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.77 HA :: 4.21 HB1 :: 1.73 HB2 :: 1.73 HB3 :: 1.73 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.68 Ave N Shift Values>> N :: 123.23(3.7) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.2 K 0.15 C 0.1 F 0.09 Y 0.07 N 0.06 R 0.04 C Shift Assignments>> CA :: 54.75 CB :: 41.35 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 :: 8.22 HA :: 4.50 HB2 :: 2.43 HB3 :: 2.58 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 :: 121.76 Ave N Shift Values>> N :: 120.73(4.2) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.22 E 0.11 M 0.11 R 0.03 C Shift Assignments>> CA :: 55.75 CB :: 29.70 CG :: 33.80 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 :: 8.32 HA :: 4.24 HB2 :: 1.87 HB3 :: 1.98 HG2 :: 2.24 HG3 :: 2.24 HE21 :: 7.47 HE22 :: 6.76 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 :: 119.80 NE2 :: 112.40 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 C 0.27 R 0.24 G 0.13 A 0.01 C Shift Assignments>> C :: 175.74 CA :: 54.60 CB :: 43.60 CG :: 27.60 CD1 :: 23.75 CD2 :: 27.10 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 :: 8.25 HA :: 4.54 HB2 :: 1.37 HB3 :: 1.63 HG :: 1.60 HD11 :: 0.81 HD12 :: 0.81 HD13 :: 0.81 HD21 :: 0.83 HD22 :: 0.83 HD23 :: 0.83 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 :: 123.10 Ave N Shift Values>> N :: 121.98(4.07) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.85 C 0.14 HN Overlap>> 1.T44 1.T44 C Shift Assignments>> C :: 175.75 CA :: 60.50 CB :: 71.10 CG2 :: 21.90 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 :: 8.68 HA :: 4.35 HB :: 4.66 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.70 Ave N Shift Values>> N :: 115.7(5.05) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 I 0.32 E 0.28 K 0.04 M 0.01 C Shift Assignments>> C :: 177.79 CA :: 60.20 CB :: 29.30 CG :: 36.70 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 :: 8.95 HA :: 3.88 HB2 :: 2.13 HB3 :: 2.13 HG2 :: 2.30 HG3 :: 2.22 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 :: 119.95 Ave N Shift Values>> N :: 120.68(3.68) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 C 0.32 E 0.23 K 0.02 HN Overlap>> 1.E140 1.E140 C Shift Assignments>> C :: 175.46 CA :: 60.20 CB :: 29.10 CG :: 37.20 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 :: 8.66 HA :: 3.94 HB2 :: 1.82 HB3 :: 1.94 HG2 :: 2.16 HG3 :: 2.24 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 :: 119.25 Ave N Shift Values>> N :: 120.68(3.68) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.22 K 0.2 E 0.17 M 0.04 I 0.03 R 0.03 C Shift Assignments>> C :: 179.60 CA :: 58.80 CB :: 29.30 CG :: 34.20 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.67 HA :: 3.76 HB2 :: 2.24 HB3 :: 1.55 HG2 :: 2.25 HG3 :: 2.14 HE21 :: 7.32 HE22 :: 6.66 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 :: 120.00 NE2 :: 111.80 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 C 0.04 HN Overlap>> 1.N97 1.N97 2.K23 2.K23 C Shift Assignments>> C :: 179.27 CA :: 66.40 CB :: 38.10 CG1 :: 30.10 CG2 :: 17.60 CD1 :: 13.10 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 :: 8.28 HA :: 3.58 HB :: 1.84 HG12 :: 1.71 HG13 :: 0.99 HG21 :: 1.02 HG22 :: 1.02 HG23 :: 1.02 HD11 :: 0.75 HD12 :: 0.75 HD13 :: 0.75 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.40 Ave N Shift Values>> N :: 121.6(4.72) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.31 I 0.05 C 0.03 HN Overlap>> 1.R86 1.R86 C Shift Assignments>> C :: 178.49 CA :: 55.40 CB :: 17.95 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.95 HA :: 4.02 HB1 :: 1.42 HB2 :: 1.42 HB3 :: 1.42 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.00 Ave N Shift Values>> N :: 123.23(3.7) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.32 I 0.26 K 0.04 M 0.01 HN Overlap>> 2.I6 2.I6 C Shift Assignments>> C :: 177.86 CA :: 59.50 CB :: 29.50 CG :: 36.90 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 :: 7.73 HA :: 4.03 HB2 :: 1.79 HB3 :: 1.92 HG2 :: 2.24 HG3 :: 2.24 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 :: 119.70 Ave N Shift Values>> N :: 120.68(3.68) 1.F12 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 F 0.3 HN Overlap>> 2.V22 2.V22 C Shift Assignments>> C :: 181.14(A) CA :: 59.20 CB :: 37.70 CD1 :: 130.00 CD2 :: 130.00 CE1 :: 131.20 CE2 :: 131.20 CZ :: 132.20 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 :: 8.47 HA :: 4.91 HB2 :: 3.60 HB3 :: 3.36 HD1 :: 6.99 HD2 :: 6.99 HE1 :: 7.09 HE2 :: 7.09 HZ :: 7.34 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 :: 119.90 Ave N Shift Values>> N :: 120.69(4.18) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.38 R 0.17 C Shift Assignments>> C :: 180.73 CA :: 60.30 CB :: 31.90 CG :: 25.40 CD :: 28.90 CE :: 41.80 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.18 HA :: 3.86 HB2 :: 1.79 HB3 :: 1.79 HG2 :: 0.84 HG3 :: 1.07 HD2 :: 1.08 HD3 :: 1.22 HE2 :: 2.44 HE3 :: 2.44 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.00 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.22 K 0.06 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.75 CA :: 59.30 CB :: 29.30 CG :: 36.50 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 :: 7.77 HA :: 4.05 HB2 :: 2.14 HB3 :: 2.14 HG2 :: 2.29 HG3 :: 2.29 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.06 Ave N Shift Values>> N :: 120.68(3.68) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.26 I 0.06 C 0.03 V 0.01 C Shift Assignments>> C :: 179.22 CA :: 55.90 CB :: 18.43 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.02 HA :: 4.11 HB1 :: 1.83 HB2 :: 1.83 HB3 :: 1.83 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.66 Ave N Shift Values>> N :: 123.23(3.7) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.67 C 0.32 HN Overlap>> 1.R37 1.R37 C Shift Assignments>> C :: 176.35 CA :: 62.30 CB :: 39.80 CD1 :: 131.30 CD2 :: 131.30 CE1 :: 131.50 CE2 :: 131.50 CZ :: 131.60 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 :: 8.70 HA :: 3.19 HB2 :: 2.82 HB3 :: 3.11 HD1 :: 6.38 HD2 :: 6.38 HE1 :: 6.88 HE2 :: 6.88 HZ :: 7.15 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 :: 118.40 Ave N Shift Values>> N :: 120.69(4.18) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 178.82 CA :: 61.60 CB :: 63.20 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.04 HA :: 4.11 HB2 :: 3.99 HB3 :: 3.99 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.29 Ave N Shift Values>> N :: 116.3(3.95) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.4 G 0.03 R 0.01 A 0.01 V 0.01 HN Overlap>> 1.L112 1.L112 C Shift Assignments>> C :: 178.63 CA :: 56.80 CB :: 42.60 CG :: 27.50 CD1 :: 22.80 CD2 :: 22.70 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 :: 7.44 HA :: 3.97 HB2 :: 1.38 HB3 :: 1.78 HG :: 1.60 HD11 :: 0.67 HD12 :: 0.67 HD13 :: 0.67 HD21 :: 0.76 HD22 :: 0.76 HD23 :: 0.76 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 :: 118.20 Ave N Shift Values>> N :: 121.98(4.07) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 F 0.32 G 0.01 C Shift Assignments>> C :: 174.46 CA :: 59.30 CB :: 41.80 CD1 :: 133.30 CD2 :: 133.30 CE1 :: 128.90 CE2 :: 128.90 CZ :: 131.50 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 :: 7.33 HA :: 3.95 HB2 :: 2.45 HB3 :: 2.67 HD1 :: 6.67 HD2 :: 6.67 HE1 :: 6.96 HE2 :: 6.96 HZ :: 6.80 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 114.90 Ave N Shift Values>> N :: 120.69(4.18) 1.D20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.44 D 0.24 C 0.13 Y 0.05 F 0.05 L 0.05 C Shift Assignments>> C :: 176.70 CA :: 52.40 CB :: 39.40 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 :: 7.78 HA :: 4.48 HB2 :: 2.20 HB3 :: 1.44(S) 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 :: 117.70 Ave N Shift Values>> N :: 120.73(4.2) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.36 R 0.22 M 0.02 G 0.01 HN Overlap>> 1.K94 1.K94 C Shift Assignments>> C :: 175.55 CA :: 58.30 CB :: 32.60 CG :: 24.50 CD :: 28.80 CE :: 42.30 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 :: 7.48 HA :: 3.84 HB2 :: 1.73 HB3 :: 1.73 HG2 :: 1.33 HG3 :: 1.47 HD2 :: 1.54 HD3 :: 1.54 HE2 :: 2.88 HE3 :: 2.88 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.20 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.31 D 0.28 C 0.13 L 0.08 Y 0.07 F 0.07 K 0.01 C Shift Assignments>> C :: 176.92 CA :: 53.40 CB :: 39.80 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 :: 7.91 HA :: 4.46 HB2 :: 2.94 HB3 :: 2.52 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.50 Ave N Shift Values>> N :: 120.73(4.2) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 C 0.23 L 0.03 P 0.02 A 0.02 C Shift Assignments>> C :: 178.03 CA :: 47.40 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.54 HA2 :: 3.73 HA3 :: 3.73 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.20 Ave N Shift Values>> N :: 109.91(4.29) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.22 C 0.12 L 0.11 F 0.08 Y 0.08 K 0.03 C Shift Assignments>> C :: 177.58 CA :: 53.77 CB :: 40.20 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 :: 8.43 HA :: 4.41 HB2 :: 2.34 HB3 :: 2.95 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.70 Ave N Shift Values>> N :: 120.73(4.2) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 175.16 CA :: 45.30 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.37 HA2 :: 4.24 HA3 :: 3.61 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.10 Ave N Shift Values>> N :: 109.91(4.29) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.5 C 0.48 C Shift Assignments>> C :: 177.26 CA :: 59.50 CB :: 72.80 CG2 :: 22.30 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 :: 8.06 HA :: 5.43 HB :: 3.70 HG21 :: 0.91 HG22 :: 0.91 HG23 :: 0.91 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 :: 110.95 Ave N Shift Values>> N :: 115.7(5.05) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 173.81 CA :: 61.25 CB :: 40.70 CG1 :: 27.10 CG2 :: 17.30 CD1 :: 15.70 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.89 HA :: 4.68 HB :: 1.59 HG12 :: 1.08 HG13 :: 0.16 HG21 :: 0.82 HG22 :: 0.82 HG23 :: 0.82 HD11 :: 0.34 HD12 :: 0.34 HD13 :: 0.34 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 :: 125.40 Ave N Shift Values>> N :: 121.6(4.72) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.55 C 0.43 C Shift Assignments>> C :: 173.55 CA :: 59.20 CB :: 72.60 CG2 :: 22.00 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 :: 8.29 HA :: 4.68 HB :: 4.79 HG21 :: 1.17 HG22 :: 1.17 HG23 :: 1.17 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 :: 116.00 Ave N Shift Values>> N :: 115.7(5.05) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 176.08 CA :: 66.10 CB :: 67.65 CG2 :: 23.20 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 :: 9.18 HA :: 3.57 HB :: 4.07 HG21 :: 1.14 HG22 :: 1.14 HG23 :: 1.14 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.44 Ave N Shift Values>> N :: 115.7(5.05) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.19 M 0.01 G 0.01 C Shift Assignments>> C :: 176.66 CA :: 59.10 CB :: 32.70 CG :: 24.70 CD :: 28.90 CE :: 42.30 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 :: 7.34 HA :: 3.96 HB2 :: 1.71 HB3 :: 1.71 HG2 :: 1.34 HG3 :: 1.34 HD2 :: 1.55 HD3 :: 1.55 HE2 :: 2.85 HE3 :: 2.85 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.35 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.23 K 0.05 M 0.02 Q 0.01 HN Overlap>> 1.N111 1.N111 C Shift Assignments>> C :: 177.23 CA :: 59.60 CB :: 29.60 CG :: 36.50 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 :: 7.76 HA :: 4.00 HB2 :: 2.20 HB3 :: 1.80 HG2 :: 2.24 HG3 :: 2.18 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 :: 122.30 Ave N Shift Values>> N :: 120.68(3.68) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.36 R 0.05 C Shift Assignments>> C :: 179.40 CA :: 57.55 CB :: 41.70 CG :: 26.87 CD1 :: 23.40 CD2 :: 25.10 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 :: 8.37 HA :: 4.06 HB2 :: 0.95 HB3 :: 1.67 HG :: 1.25 HD11 :: 0.50 HD12 :: 0.50 HD13 :: 0.50 HD21 :: 0.06 HD22 :: 0.06 HD23 :: 0.06 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 :: 120.10 Ave N Shift Values>> N :: 121.98(4.07) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.34 C 0.22 G 0.22 A 0.11 N 0.04 D 0.01 C Shift Assignments>> C :: 179.64 CA :: 48.30 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.65 HA2 :: 3.45 HA3 :: 3.80 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.70 Ave N Shift Values>> N :: 109.91(4.29) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.E139 1.E139 1.M124 1.M124 C Shift Assignments>> C :: 178.67 CA :: 67.30 CB :: 68.70 CG2 :: 21.40 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 :: 8.07 HA :: 3.79 HB :: 4.20 HG21 :: 1.12 HG22 :: 1.12 HG23 :: 1.12 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 :: 118.14 Ave N Shift Values>> N :: 115.7(5.05) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 HN Overlap>> 1.D56 1.D56 C Shift Assignments>> C :: 175.05 CA :: 66.50 CB :: 31.40 CG1 :: 22.30 CG2 :: 21.40 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 :: 7.51 HA :: 3.48 HB :: 1.74 HG11 :: 0.42 HG12 :: 0.42 HG13 :: 0.42 HG21 :: 0.29 HG22 :: 0.29 HG23 :: 0.29 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.40 Ave N Shift Values>> N :: 121.02(4.96) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 M 0.17 I 0.08 C Shift Assignments>> C :: 177.41 CA :: 61.90 CB :: 32.60 CG :: 34.00 CE :: 17.00 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 :: 8.53 HA :: 3.59 HB2 :: 1.81 HB3 :: 1.81 HG2 :: 2.60 HG3 :: 2.29 HE1 :: 1.84 HE2 :: 1.84 HE3 :: 1.84 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 :: 118.97 Ave N Shift Values>> N :: 120.1(3.88) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.33 G 0.13 K 0.08 HN Overlap>> 1.F16 1.S81 1.F16 1.S81 C Shift Assignments>> C :: 179.25 CA :: 59.45 CB :: 30.20 CG :: 29.50 CD :: 43.60 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 :: 8.60 HA :: 4.72 HB2 :: 1.76 HB3 :: 1.76 HG2 :: 1.78 HG3 :: 1.78 HD2 :: 3.00 HD3 :: 3.23 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 :: 118.40 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.E114 1.V121 1.E114 1.V121 C Shift Assignments>> C :: 178.48 CA :: 62.10 CB :: 63.40 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.83 HA :: 4.24 HB2 :: 4.04 HB3 :: 3.88 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 :: 119.40 Ave N Shift Values>> N :: 116.3(3.95) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.3 A 0.1 R 0.06 G 0.02 C Shift Assignments>> C :: 178.24 CA :: 54.30 CB :: 42.10 CG :: 26.00 CD1 :: 22.60 CD2 :: 26.30 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 :: 7.28 HA :: 4.36 HB2 :: 1.77 HB3 :: 1.77 HG :: 1.78 HD11 :: 0.77 HD12 :: 0.77 HD13 :: 0.77 HD21 :: 0.68 HD22 :: 0.68 HD23 :: 0.68 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 :: 119.95 Ave N Shift Values>> N :: 121.98(4.07) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 176.14 CA :: 45.30 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.74 HA2 :: 4.14 HA3 :: 3.65 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.75 Ave N Shift Values>> N :: 109.91(4.29) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.24 K 0.22 E 0.1 M 0.1 R 0.03 C Shift Assignments>> C :: 176.70 CA :: 54.90 CB :: 29.60 CG :: 33.90 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.71 HA :: 4.36 HB2 :: 1.53 HB3 :: 2.04 HG2 :: 2.05 HG3 :: 2.17 HE21 :: 7.31 HE22 :: 6.25 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.40 NE2 :: 108.90 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 D 0.23 C 0.14 L 0.04 Y 0.03 F 0.03 C Shift Assignments>> CA :: 51.20 CB :: 39.50 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 :: 8.64 HA :: 5.15 HB2 :: 2.39 HB3 :: 2.66 HD21 :: 7.48 HD22 :: 6.63 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 :: 115.61 ND2 :: 112.20 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 179.44 CA :: 62.45 CB :: 31.50 CG :: 27.70 CD :: 50.20 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 :: 4.54 HB2 :: 1.80 HB3 :: 2.15 HG2 :: 1.80 HG3 :: 1.80 HD2 :: 3.11 HD3 :: 3.56 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 HN Overlap>> 1.T5 1.T5 C Shift Assignments>> CA :: 60.45 CB :: 71.40 CG2 :: 21.90 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 :: 8.66 HA :: 4.34 HB :: 4.64 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.60 Ave N Shift Values>> N :: 115.7(5.05) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.3 I 0.25 K 0.06 Q 0.02 M 0.01 C Shift Assignments>> C :: 174.27 CA :: 59.90 CB :: 29.20 CG :: 36.30 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 :: 8.72 HA :: 3.87 HB2 :: 1.93 HB3 :: 1.93 HG2 :: 2.22 HG3 :: 2.22 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.15 Ave N Shift Values>> N :: 120.68(3.68) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.38 I 0.03 C 0.03 HN Overlap>> 1.D133 1.D133 2.I15 2.I15 C Shift Assignments>> C :: 175.18 CA :: 55.10 CB :: 18.30 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.20 HA :: 3.98 HB1 :: 1.28 HB2 :: 1.28 HB3 :: 1.28 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.45 Ave N Shift Values>> N :: 123.23(3.7) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.24 K 0.04 M 0.02 Q 0.01 C Shift Assignments>> C :: 179.02 CA :: 59.50 CB :: 29.60 CG :: 36.70 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 :: 7.63 HA :: 3.89 HB2 :: 2.18 HB3 :: 1.78 HG2 :: 2.22 HG3 :: 2.22 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 :: 118.32 Ave N Shift Values>> N :: 120.68(3.68) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.31 R 0.13 G 0.04 HN Overlap>> 1.D50 1.D50 C Shift Assignments>> C :: 180.20 CA :: 58.15 CB :: 42.80 CG :: 26.80 CD1 :: 26.20 CD2 :: 23.90 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 :: 7.88 HA :: 3.79 HB2 :: 0.98 HB3 :: 1.94 HG :: 1.76 HD11 :: 0.70 HD12 :: 0.70 HD13 :: 0.70 HD21 :: 0.65 HD22 :: 0.65 HD23 :: 0.65 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 :: 119.00 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 0.28 Q 0.23 K 0.22 E 0.14 R 0.05 I 0.03 M 0.02 C Shift Assignments>> C :: 177.68 CA :: 58.60 CB :: 28.50 CG :: 34.20 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 :: 8.08 HA :: 3.63 HB2 :: 2.06 HB3 :: 2.06 HG2 :: 2.31 HG3 :: 2.36 HE21 :: 6.92 HE22 :: 7.48 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 :: 117.40 NE2 :: 113.10 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.2 C 0.16 K 0.11 L 0.1 D 0.08 I 0.06 R 0.01 N 0.01 HN Overlap>> 1.L48 1.L48 C Shift Assignments>> C :: 178.47 CA :: 57.70 CB :: 40.60 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 :: 7.96 HA :: 4.30 HB2 :: 2.59 HB3 :: 2.68 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 :: 119.05 Ave N Shift Values>> N :: 120.73(4.2) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.37 I 0.03 C Shift Assignments>> C :: 178.17 CA :: 59.50 CB :: 34.70 CG :: 33.10 CE :: 17.60 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 :: 7.75 HA :: 4.00 HB2 :: 2.05 HB3 :: 2.05 HG2 :: 2.33 HG3 :: 2.66 HE1 :: 1.64 HE2 :: 1.64 HE3 :: 1.64 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.90 Ave N Shift Values>> N :: 120.1(3.88) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 178.69 CA :: 63.60 CB :: 36.70 CG1 :: 29.40 CG2 :: 16.50 CD1 :: 11.50 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 :: 7.58 HA :: 3.62 HB :: 1.86 HG12 :: 2.03 HG13 :: 1.23 HG21 :: 0.63 HG22 :: 0.63 HG23 :: 0.63 HD11 :: 0.43 HD12 :: 0.43 HD13 :: 0.43 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 :: 116.85 Ave N Shift Values>> N :: 121.6(4.72) 1.N53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.23 F 0.17 N 0.09 E 0.08 D 0.07 I 0.05 L 0.02 M 0.01 C Shift Assignments>> CA :: 56.40 CB :: 38.30 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 :: 8.57 HA :: 4.31 HB2 :: 2.79 HB3 :: 2.95 HD21 :: 7.82 HD22 :: 6.88 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 :: 116.90 ND2 :: 111.90 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.13 K 0.08 Q 0.05 M 0.04 C Shift Assignments>> C :: 178.07 CA :: 59.00 CB :: 29.80 CG :: 36.00 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 :: 7.52 HA :: 3.95 HB2 :: 2.02 HB3 :: 2.02 HG2 :: 2.32 HG3 :: 2.32 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 115.65 Ave N Shift Values>> N :: 120.68(3.68) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 177.89 CA :: 61.21 CB :: 33.10 CG1 :: 20.50 CG2 :: 22.60 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 :: 7.02 HA :: 4.11 HB :: 2.12 HG11 :: 0.97 HG12 :: 0.97 HG13 :: 0.97 HG21 :: 0.80 HG22 :: 0.80 HG23 :: 0.80 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 :: 111.50 Ave N Shift Values>> N :: 121.02(4.96) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.19 L 0.14 C 0.11 F 0.07 Y 0.06 K 0.05 HN Overlap>> 1.V35 1.V35 C Shift Assignments>> C :: 177.62 CA :: 53.55 CB :: 40.60 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 :: 7.46 HA :: 4.36 HB2 :: 2.47 HB3 :: 2.69 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 :: 121.33 Ave N Shift Values>> N :: 120.73(4.2) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 A 0.4 C 0.05 L 0.03 V 0.02 I 0.01 T 0.01 C Shift Assignments>> C :: 175.32 CA :: 55.00 CB :: 19.80 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.78 HA :: 4.08 HB1 :: 1.45 HB2 :: 1.45 HB3 :: 1.45 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.40 Ave N Shift Values>> N :: 123.23(3.7) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.3 C 0.12 L 0.09 F 0.06 Y 0.06 K 0.02 C Shift Assignments>> C :: 176.13 CA :: 52.95 CB :: 40.10 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 :: 8.14 HA :: 4.54 HB2 :: 2.56 HB3 :: 2.97 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.20 Ave N Shift Values>> N :: 120.73(4.2) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 C 0.23 P 0.03 L 0.03 A 0.02 HN Overlap>> 1.G132 1.G132 C Shift Assignments>> C :: 178.83 CA :: 47.45 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.53 HA2 :: 3.70 HA3 :: 3.82 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.18 Ave N Shift Values>> N :: 109.91(4.29) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 C 0.2 D 0.1 Y 0.07 F 0.05 E 0.03 M 0.01 L 0.01 C Shift Assignments>> CA :: 52.90 CB :: 37.90 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 :: 8.08 HA :: 4.50 HB2 :: 2.54 HB3 :: 3.20 HD21 :: 7.75 HD22 :: 6.98 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 :: 118.70 ND2 :: 109.00 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 174.97 CA :: 45.30 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.64 HA2 :: 3.37 HA3 :: 4.19 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.40 Ave N Shift Values>> N :: 109.91(4.29) 1.T62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.57 C 0.41 C Shift Assignments>> C :: 176.87 CA :: 59.55 CB :: 72.50 CG2 :: 22.30 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 :: 7.55 HA :: 4.62 HB :: 3.91 HG21 :: 1.06 HG22 :: 1.06 HG23 :: 1.06 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 :: 107.86 Ave N Shift Values>> N :: 115.7(5.05) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 I 0.31 A 0.07 C Shift Assignments>> C :: 173.25 CA :: 57.60 CB :: 39.40 CG1 :: 29.00 CG2 :: 18.00 CD1 :: 10.40 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 :: 8.79 HA :: 5.28 HB :: 2.33 HG12 :: 1.69 HG13 :: 1.09 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 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 :: 123.90 Ave N Shift Values>> N :: 121.6(4.72) 1.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 C 0.12 N 0.09 K 0.08 R 0.07 F 0.03 Y 0.02 G 0.02 C Shift Assignments>> C :: 172.85 CA :: 52.10 CB :: 42.15 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 :: 8.72 HA :: 5.35 HB2 :: 2.76 HB3 :: 2.84 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 :: 127.86 Ave N Shift Values>> N :: 120.73(4.2) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 C 0.49 C Shift Assignments>> C :: 175.75 CA :: 63.30 CB :: 36.10 CD1 :: 132.00 CD2 :: 132.00 CE1 :: 129.30 CE2 :: 131.30 CZ :: 129.00 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 :: 8.84 HA :: 3.89 HB2 :: 2.72 HB3 :: 1.98 HD1 :: 6.61 HD2 :: 6.61 HE1 :: 7.08 HE2 :: 7.08 HZ :: 6.97 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 :: 117.50 Ave N Shift Values>> N :: 120.69(4.18) 1.P66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.66 C 0.28 G 0.05 C Shift Assignments>> C :: 175.84 CA :: 67.10 CB :: 30.70 CG :: 28.00 CD :: 49.10 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 :: 3.77 HB2 :: 2.11 HB3 :: 1.79 HG2 :: 2.06 HG3 :: 1.79 HD2 :: 3.66 HD3 :: 3.66 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.23 K 0.04 M 0.02 Q 0.01 HN Overlap>> 1.E87 2.F9 1.E87 2.F9 C Shift Assignments>> CA :: 59.40 CB :: 29.65 CG :: 36.70 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 :: 8.34 HA :: 3.92 HB2 :: 2.44 HB3 :: 2.22 HG2 :: 2.18 HG3 :: 2.22 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 :: 117.85 Ave N Shift Values>> N :: 120.68(3.68) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.72 C 0.27 C Shift Assignments>> C :: 174.81 CA :: 61.40 CB :: 40.70 CD1 :: 131.90 CD2 :: 131.90 CE1 :: 131.70 CE2 :: 131.70 CZ :: 129.20 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 :: 8.63 HA :: 3.67 HB2 :: 3.42 HB3 :: 3.06 HD1 :: 6.75 HD2 :: 6.75 HE1 :: 7.15 HE2 :: 7.15 HZ :: 6.92 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.20 Ave N Shift Values>> N :: 120.69(4.18) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.42 R 0.01 C Shift Assignments>> C :: 179.31 CA :: 58.00 CB :: 41.55 CG :: 25.50 CD1 :: 24.50 CD2 :: 25.50 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 :: 8.80 HA :: 3.13 HB2 :: 1.07 HB3 :: 1.16 HG :: 0.85 HD11 :: 0.56 HD12 :: 0.56 HD13 :: 0.56 HD21 :: 0.50 HD22 :: 0.50 HD23 :: 0.50 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 :: 119.93 Ave N Shift Values>> N :: 121.98(4.07) 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 180.36 CA :: 66.70 CB :: 68.50 CG2 :: 21.90 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 :: 7.55 HA :: 3.53 HB :: 3.96 HG21 :: 1.03 HG22 :: 1.03 HG23 :: 1.03 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.73 Ave N Shift Values>> N :: 115.7(5.05) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.44 C Shift Assignments>> C :: 176.75 CA :: 58.80 CB :: 32.00 CG :: 31.00 CE :: 16.60 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 :: 7.00 HA :: 3.64 HB2 :: 1.51 HB3 :: 1.78 HG2 :: 1.50 HG3 :: 1.43 HE1 :: 0.66 HE2 :: 0.66 HE3 :: 0.66 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.75 Ave N Shift Values>> N :: 120.1(3.88) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.3 A 0.13 HN Overlap>> 1.E127 1.E127 C Shift Assignments>> C :: 174.85 CA :: 55.10 CB :: 28.90 CG :: 31.00 CE :: 15.90 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 :: 7.81 HA :: 3.88 HB2 :: 1.30 HB3 :: 1.52 HG2 :: 1.74 HG3 :: 1.82 HE1 :: 1.52 HE2 :: 1.52 HE3 :: 1.52 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.30 Ave N Shift Values>> N :: 120.1(3.88) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 M 0.36 C 0.02 I 0.01 HN Overlap>> 1.H107 1.A88 1.H107 1.A88 2.R14 2.R14 C Shift Assignments>> C :: 177.94 CA :: 53.90 CB :: 18.60 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.88 HA :: 3.99 HB1 :: 1.27 HB2 :: 1.27 HB3 :: 1.27 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.00 Ave N Shift Values>> N :: 123.23(3.7) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 K 0.1 G 0.08 HN Overlap>> 1.A128 1.A128 C Shift Assignments>> C :: 178.91 CA :: 57.40 CB :: 30.90 CG :: 27.30 CD :: 43.50 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 :: 7.05 HA :: 4.04 HB2 :: 1.71 HB3 :: 1.71 HG2 :: 1.67 HG3 :: 1.50 HD2 :: 3.04 HD3 :: 3.04 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 :: 115.85 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 M 0.08 K 0.06 HN Overlap>> 2.I6 2.I6 C Shift Assignments>> C :: 178.77 CA :: 55.90 CB :: 32.60 CG :: 24.60 CD :: 28.90 CE :: 38.70 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 :: 7.82 HA :: 4.20 HB2 :: 1.76 HB3 :: 1.56 HG2 :: 1.59 HG3 :: 1.33 HD2 :: 1.29 HD3 :: 1.53 HE2 :: 2.84 HE3 :: 2.84 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.60 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.4 A 0.13 C Shift Assignments>> C :: 176.99 CA :: 55.80 CB :: 33.80 CG :: 32.00 CE :: 17.20 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 :: 8.10 HA :: 4.30 HB2 :: 2.00 HB3 :: 1.96 HG2 :: 2.47 HG3 :: 2.51 HE1 :: 1.99 HE2 :: 1.99 HE3 :: 1.99 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 :: 122.30 Ave N Shift Values>> N :: 120.1(3.88) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.18 M 0.03 G 0.01 C Shift Assignments>> C :: 176.89 CA :: 56.10 CB :: 33.00 CG :: 24.40 CD :: 29.00 CE :: 42.20 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.15 HA :: 4.21 HB2 :: 1.67 HB3 :: 1.73 HG2 :: 1.35 HG3 :: 1.43 HD2 :: 1.55 HD3 :: 1.55 HE2 :: 2.85 HE3 :: 2.85 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 :: 121.30 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.2 K 0.14 C 0.1 F 0.09 Y 0.07 N 0.07 R 0.04 C Shift Assignments>> C :: 176.09 CA :: 54.70 CB :: 41.30 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 :: 8.24 HA :: 4.50 HB2 :: 2.45 HB3 :: 2.60 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 :: 122.20 Ave N Shift Values>> N :: 120.73(4.2) 1.T79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 HN Overlap>> 1.M109 1.M109 C Shift Assignments>> C :: 176.24 CA :: 61.50 CB :: 70.30 CG2 :: 21.60 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 :: 8.15 HA :: 4.22 HB :: 4.06 HG21 :: 1.07 HG22 :: 1.07 HG23 :: 1.07 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.94 Ave N Shift Values>> N :: 115.7(5.05) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.22 K 0.14 C 0.1 N 0.07 F 0.07 R 0.06 Y 0.05 C Shift Assignments>> C :: 176.23 CA :: 54.10 CB :: 41.60 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 :: 8.48 HA :: 4.60 HB2 :: 2.54 HB3 :: 2.67 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 :: 123.80 Ave N Shift Values>> N :: 120.73(4.2) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.R37 1.R37 C Shift Assignments>> C :: 173.90 CA :: 60.40 CB :: 63.70 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.50 HA :: 4.22 HB2 :: 3.81 HB3 :: 3.87 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.45 Ave N Shift Values>> N :: 116.3(3.95) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.18 K 0.07 M 0.02 Q 0.02 C Shift Assignments>> C :: 176.37 CA :: 59.10 CB :: 29.60 CG :: 36.40 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 :: 8.43 HA :: 4.01 HB2 :: 2.23 HB3 :: 1.99 HG2 :: 2.27 HG3 :: 2.27 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 :: 121.85 Ave N Shift Values>> N :: 120.68(3.68) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.34 I 0.18 K 0.07 M 0.02 Q 0.02 C Shift Assignments>> C :: 175.89 CA :: 58.80 CB :: 29.40 CG :: 36.50 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 :: 8.02 HA :: 4.04 HB2 :: 1.99 HB3 :: 2.14 HG2 :: 2.30 HG3 :: 2.30 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 :: 119.47 Ave N Shift Values>> N :: 120.68(3.68) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.31 I 0.27 K 0.03 M 0.01 HN Overlap>> 2.F25 2.F25 C Shift Assignments>> C :: 176.16 CA :: 59.40 CB :: 29.60 CG :: 37.10 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 :: 7.93 HA :: 4.15 HB2 :: 1.80 HB3 :: 1.97 HG2 :: 2.22 HG3 :: 2.15 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 :: 118.31 Ave N Shift Values>> N :: 120.68(3.68) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 179.87 CA :: 65.40 CB :: 37.40 CG1 :: 29.10 CG2 :: 18.80 CD1 :: 13.20 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 :: 7.88 HA :: 3.88 HB :: 2.11 HG12 :: 1.80 HG13 :: 1.04 HG21 :: 1.04 HG22 :: 1.04 HG23 :: 1.04 HD11 :: 0.74 HD12 :: 0.74 HD13 :: 0.74 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 :: 120.90 Ave N Shift Values>> N :: 121.6(4.72) 1.R86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.09 K 0.05 HN Overlap>> 1.A10 1.A10 C Shift Assignments>> C :: 180.52 CA :: 60.20 CB :: 29.80 CG :: 27.60 CD :: 43.30 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 :: 7.99 HA :: 4.03 HB2 :: 1.80 HB3 :: 1.97 HG2 :: 1.63 HG3 :: 1.47 HD2 :: 2.87 HD3 :: 2.86 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.00 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 I 0.25 K 0.04 M 0.01 Q 0.01 HN Overlap>> 1.E67 1.E67 2.F9 2.F9 C Shift Assignments>> C :: 177.38 CA :: 59.60 CB :: 29.50 CG :: 36.70 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 :: 8.35 HA :: 3.90 HB2 :: 1.83 HB3 :: 1.78 HG2 :: 2.18 HG3 :: 2.41 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 :: 117.86 Ave N Shift Values>> N :: 120.68(3.68) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.34 I 0.04 C 0.02 HN Overlap>> 1.H107 1.H107 1.A73 1.E104 2.R14 1.A73 1.E104 2.R14 C Shift Assignments>> C :: 178.58 CA :: 55.20 CB :: 17.90 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.88 HA :: 4.06 HB1 :: 1.70 HB2 :: 1.70 HB3 :: 1.70 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.10 Ave N Shift Values>> N :: 123.23(3.7) 1.F89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 HN Overlap>> 1.E119 1.E119 C Shift Assignments>> C :: 179.77 CA :: 61.80 CB :: 39.13 CD1 :: 131.60 CD2 :: 131.60 CE1 :: 131.50 CE2 :: 131.50 CZ :: 131.20 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 :: 8.55 HA :: 4.00 HB2 :: 3.10 HB3 :: 2.79 HD1 :: 6.38 HD2 :: 6.38 HE1 :: 6.88 HE2 :: 6.88 HZ :: 7.00 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 :: 118.76 Ave N Shift Values>> N :: 120.69(4.18) 1.R90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.1 G 0.09 C Shift Assignments>> C :: 179.09 CA :: 58.80 CB :: 30.50 CG :: 27.90 CD :: 43.50 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 :: 7.75 HA :: 3.76 HB2 :: 1.86 HB3 :: 1.86 HG2 :: 1.56 HG3 :: 1.56 HD2 :: 3.12 HD3 :: 3.12 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 :: 115.10 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 179.06 CA :: 66.05 CB :: 31.20 CG1 :: 23.20 CG2 :: 21.70 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 :: 7.27 HA :: 3.36 HB :: 2.24 HG11 :: 1.09 HG12 :: 1.09 HG13 :: 1.09 HG21 :: 0.69 HG22 :: 0.69 HG23 :: 0.69 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.45 Ave N Shift Values>> N :: 121.02(4.96) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 C 0.47 C Shift Assignments>> C :: 177.49 CA :: 60.70 CB :: 38.00 CD1 :: 129.90 CD2 :: 129.90 CE1 :: 131.50 CE2 :: 131.50 CZ :: 129.76 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 :: 7.00 HA :: 4.07 HB2 :: 3.35 HB3 :: 2.62 HD1 :: 6.98 HD2 :: 6.98 HE1 :: 7.30 HE2 :: 7.30 HZ :: 7.09 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 114.40 Ave N Shift Values>> N :: 120.69(4.18) 1.D93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.51 D 0.18 C 0.15 Y 0.05 F 0.04 L 0.03 C Shift Assignments>> C :: 176.83 CA :: 52.30 CB :: 38.80 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 :: 7.87 HA :: 4.45 HB2 :: 2.20 HB3 :: 1.40(S) 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 :: 115.10 Ave N Shift Values>> N :: 120.73(4.2) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.38 R 0.17 M 0.01 HN Overlap>> 1.K21 1.K21 C Shift Assignments>> C :: 176.65 CA :: 59.40 CB :: 32.80 CG :: 24.30 CD :: 28.60 CE :: 41.90 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 :: 7.51 HA :: 3.77 HB2 :: 1.73 HB3 :: 1.73 HG2 :: 1.34 HG3 :: 1.46 HD2 :: 1.53 HD3 :: 1.54 HE2 :: 2.75 HE3 :: 2.75 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.25 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 N 0.28 C 0.13 L 0.09 F 0.08 Y 0.08 K 0.02 C Shift Assignments>> C :: 177.58 CA :: 53.60 CB :: 39.90 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 :: 8.19 HA :: 4.43 HB2 :: 2.97 HB3 :: 2.56 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.60 Ave N Shift Values>> N :: 120.73(4.2) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 C 0.19 L 0.03 A 0.01 C Shift Assignments>> C :: 178.40 CA :: 47.10 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.77 HA2 :: 3.75 HA3 :: 3.75 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.90 Ave N Shift Values>> N :: 109.91(4.29) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 C 0.19 D 0.12 Y 0.07 F 0.05 E 0.02 L 0.01 M 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> CA :: 52.90 CB :: 38.10 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 :: 8.27 HA :: 4.52 HB2 :: 2.57 HB3 :: 3.30 HD21 :: 7.32 HD22 :: 7.99 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.46 ND2 :: 116.40 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 178.36 CA :: 45.80 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.66 HA2 :: 3.33 HA3 :: 3.96 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.70 Ave N Shift Values>> N :: 109.91(4.29) 1.Y99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.39 G 0.05 C Shift Assignments>> C :: 176.09 CA :: 56.25 CB :: 42.70 CD1 :: 133.40 CD2 :: 133.40 CE1 :: 118.10 CE2 :: 118.10 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 :: 7.57 HA :: 4.85 HB2 :: 2.40 HB3 :: 2.43 HD1 :: 6.67 HD2 :: 6.67 HE1 :: 6.81 HE2 :: 6.81 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 115.85 Ave N Shift Values>> N :: 120.79(4.69) 1.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 172.73 CA :: 61.50 CB :: 39.30 CG1 :: 26.80 CG2 :: 17.70 CD1 :: 16.20 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 10.12 HA :: 4.60 HB :: 1.43 HG12 :: 1.06 HG13 :: 0.15 HG21 :: 1.03 HG22 :: 1.03 HG23 :: 1.03 HD11 :: 0.50 HD12 :: 0.50 HD13 :: 0.50 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.26 Ave N Shift Values>> N :: 121.6(4.72) 1.S101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.72 T 0.27 C Shift Assignments>> C :: 174.66 CA :: 55.90 CB :: 67.00 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.01 HA :: 4.82 HB2 :: 3.88 HB3 :: 4.36 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 123.85 Ave N Shift Values>> N :: 116.3(3.95) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.21 I 0.08 C 0.03 V 0.01 C Shift Assignments>> C :: 175.84 CA :: 56.17 CB :: 18.20 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.24 HA :: 3.83 HB1 :: 1.37 HB2 :: 1.37 HB3 :: 1.37 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.65 Ave N Shift Values>> N :: 123.23(3.7) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.37 C 0.03 I 0.03 C Shift Assignments>> C :: 175.26 CA :: 55.20 CB :: 18.50 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.18 HA :: 3.98 HB1 :: 1.32 HB2 :: 1.32 HB3 :: 1.32 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.25 Ave N Shift Values>> N :: 123.23(3.7) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.27 K 0.04 M 0.01 Q 0.01 HN Overlap>> 1.A88 1.A88 2.R14 2.R14 C Shift Assignments>> C :: 179.35 CA :: 59.80 CB :: 29.50 CG :: 36.70 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 :: 7.86 HA :: 3.89 HB2 :: 1.75 HB3 :: 1.96 HG2 :: 2.19 HG3 :: 2.24 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.20 Ave N Shift Values>> N :: 120.68(3.68) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 L 0.38 R 0.14 G 0.04 C Shift Assignments>> C :: 179.19 CA :: 58.40 CB :: 42.60 CG :: 25.80 CD1 :: 24.90 CD2 :: 26.80 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 :: 8.50 HA :: 3.96 HB2 :: 1.50 HB3 :: 1.75 HG :: 1.30 HD11 :: 0.52 HD12 :: 0.52 HD13 :: 0.52 HD21 :: 0.61 HD22 :: 0.61 HD23 :: 0.61 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 :: 120.10 Ave N Shift Values>> N :: 121.98(4.07) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.37 G 0.21 K 0.02 C Shift Assignments>> C :: 175.24 CA :: 60.30 CB :: 30.40 CG :: 27.70 CD :: 44.00 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 :: 8.49 HA :: 3.55 HB2 :: 1.84 HB3 :: 1.84 HG2 :: 1.50 HG3 :: 1.50 HD2 :: 3.04 HD3 :: 3.12 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 :: 117.30 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.42 C 0.38 H 0.18 HN Overlap>> 1.A88 1.A73 2.R14 1.A88 1.A73 2.R14 C Shift Assignments>> C :: 176.69 CA :: 60.30 CB :: 31.10 CE1 :: 138.90 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 :: 7.87 HA :: 4.12 HB2 :: 3.27 HB3 :: 3.12 HD1 :: 8.66 HE1 :: 7.66 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 :: 120.00 ND1 :: 119.30 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 178.43 CA :: 66.50 CB :: 31.80 CG1 :: 24.00 CG2 :: 20.80 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 :: 8.19 HA :: 3.40 HB :: 1.83 HG11 :: 0.84 HG12 :: 0.84 HG13 :: 0.84 HG21 :: 0.23 HG22 :: 0.23 HG23 :: 0.23 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 :: 118.98 Ave N Shift Values>> N :: 121.02(4.96) 1.M109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.37 A 0.06 I 0.01 HN Overlap>> 1.T79 1.T79 C Shift Assignments>> C :: 179.69 CA :: 57.30 CB :: 29.70 CG :: 32.50 CE :: 18.00 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 :: 8.18 HA :: 4.22 HB2 :: 1.96 HB3 :: 2.16 HG2 :: 1.96 HG3 :: 2.64 HE1 :: 1.62 HE2 :: 1.62 HE3 :: 1.62 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 :: 114.98 Ave N Shift Values>> N :: 120.1(3.88) 1.T110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.41 CA :: 67.10 CB :: 68.50 CG2 :: 21.50 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 :: 8.22 HA :: 4.00 HB :: 4.17 HG21 :: 1.10 HG22 :: 1.10 HG23 :: 1.10 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 :: 116.97 Ave N Shift Values>> N :: 115.7(5.05) 1.N111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 Y 0.2 F 0.14 N 0.14 D 0.08 E 0.08 I 0.03 L 0.02 M 0.01 HN Overlap>> 1.E31 1.E31 C Shift Assignments>> CA :: 55.80 CB :: 38.20 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 :: 7.78 HA :: 4.32 HB2 :: 2.56 HB3 :: 2.86 HD21 :: 6.34 HD22 :: 7.53 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.35 ND2 :: 111.40 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.25 R 0.06 A 0.05 G 0.03 HN Overlap>> 1.L18 1.L18 C Shift Assignments>> C :: 178.71 CA :: 55.10 CB :: 42.50 CG :: 26.20 CD1 :: 26.00 CD2 :: 22.70 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 :: 7.48 HA :: 4.21 HB2 :: 1.52 HB3 :: 1.77 HG :: 1.77 HD11 :: 0.77 HD12 :: 0.77 HD13 :: 0.77 HD21 :: 0.81 HD22 :: 0.81 HD23 :: 0.81 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 :: 118.30 Ave N Shift Values>> N :: 121.98(4.07) 1.G113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 176.83 CA :: 45.37 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.74 HA2 :: 3.58 HA3 :: 4.14 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.50 Ave N Shift Values>> N :: 109.91(4.29) 1.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 K 0.11 M 0.1 Q 0.07 I 0.01 HN Overlap>> 1.V121 1.S38 2.L7 1.V121 1.S38 2.L7 C Shift Assignments>> C :: 176.79 CA :: 54.80 CB :: 29.90 CG :: 36.00 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 :: 7.78 HA :: 4.24 HB2 :: 1.76 HB3 :: 1.86 HG2 :: 2.23 HG3 :: 1.98 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 :: 119.30 Ave N Shift Values>> N :: 120.68(3.68) 1.K115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.32 R 0.23 M 0.04 G 0.01 C Shift Assignments>> C :: 174.30 CA :: 55.50 CB :: 31.90 CG :: 24.70 CD :: 29.20 CE :: 42.20 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.54 HA :: 4.27 HB2 :: 1.61 HB3 :: 1.54 HG2 :: 1.23 HG3 :: 1.18 HD2 :: 1.31 HD3 :: 1.55 HE2 :: 2.85 HE3 :: 2.85 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 :: 125.00 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 G 0.26 L 0.26 R 0.18 C Shift Assignments>> C :: 175.06 CA :: 54.10 CB :: 44.10 CG :: 27.60 CD1 :: 24.40 CD2 :: 27.40 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 :: 8.00 HA :: 4.63 HB2 :: 1.39 HB3 :: 1.46 HG :: 1.46 HD11 :: 0.65 HD12 :: 0.65 HD13 :: 0.65 HD21 :: 0.59 HD22 :: 0.59 HD23 :: 0.59 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 :: 123.62 Ave N Shift Values>> N :: 121.98(4.07) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 175.61 CA :: 60.50 CB :: 71.10 CG2 :: 22.00 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 :: 9.14 HA :: 4.34 HB :: 4.65 HG21 :: 1.21 HG22 :: 1.21 HG23 :: 1.21 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.24 Ave N Shift Values>> N :: 115.7(5.05) 1.D118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.26 C 0.19 I 0.1 D 0.05 L 0.05 K 0.02 N 0.01 E 0.01 C Shift Assignments>> C :: 178.61 CA :: 58.00 CB :: 39.70 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 :: 8.82 HA :: 4.10 HB2 :: 2.65 HB3 :: 2.47 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.66 Ave N Shift Values>> N :: 120.73(4.2) 1.E119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.3 I 0.29 K 0.04 M 0.01 HN Overlap>> 1.F89 1.F89 C Shift Assignments>> C :: 175.62 CA :: 59.80 CB :: 29.40 CG :: 36.80 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 :: 8.45 HA :: 3.96 HB2 :: 1.95 HB3 :: 1.80 HG2 :: 2.23 HG3 :: 2.23 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 :: 118.79 Ave N Shift Values>> N :: 120.68(3.68) 1.E120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 I 0.25 K 0.05 M 0.01 Q 0.01 C Shift Assignments>> C :: 178.63 CA :: 59.60 CB :: 29.40 CG :: 36.60 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 :: 7.57 HA :: 3.95 HB2 :: 1.97 HB3 :: 1.80 HG2 :: 2.22 HG3 :: 2.31 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.12 Ave N Shift Values>> N :: 120.68(3.68) 1.V121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 HN Overlap>> 1.E114 1.E114 1.S38 1.S38 C Shift Assignments>> C :: 179.11 CA :: 67.30 CB :: 31.55 CG1 :: 23.50 CG2 :: 22.20 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 :: 7.75 HA :: 3.24 HB :: 2.09 HG11 :: 0.78 HG12 :: 0.78 HG13 :: 0.78 HG21 :: 0.86 HG22 :: 0.86 HG23 :: 0.86 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 :: 119.40 Ave N Shift Values>> N :: 121.02(4.96) 1.D122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.23 C 0.17 L 0.08 D 0.07 I 0.07 K 0.06 N 0.01 C Shift Assignments>> C :: 178.89 CA :: 57.70 CB :: 40.20 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 :: 7.84 HA :: 4.26 HB2 :: 2.67 HB3 :: 2.54 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 :: 118.55 Ave N Shift Values>> N :: 120.73(4.2) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.26 K 0.05 M 0.01 Q 0.01 C Shift Assignments>> C :: 177.71 CA :: 59.60 CB :: 29.40 CG :: 36.70 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 :: 8.11 HA :: 3.88 HB2 :: 2.20 HB3 :: 1.93 HG2 :: 2.14 HG3 :: 2.23 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 :: 119.67 Ave N Shift Values>> N :: 120.68(3.68) 1.M124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 M 0.37 I 0.01 HN Overlap>> 1.E139 1.T34 1.E139 1.T34 C Shift Assignments>> C :: 179.02 CA :: 60.70 CB :: 33.20 CG :: 33.00 CE :: 16.70 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 :: 8.00 HA :: 3.70 HB2 :: 1.99 HB3 :: 2.13 HG2 :: 2.18 HG3 :: 2.67 HE1 :: 1.77 HE2 :: 1.77 HE3 :: 1.77 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 :: 118.10 Ave N Shift Values>> N :: 120.1(3.88) 1.I125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.3 C Shift Assignments>> C :: 179.41 CA :: 64.20 CB :: 36.00 CG1 :: 27.50 CG2 :: 16.50 CD1 :: 9.90 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 :: 8.22 HA :: 3.61 HB :: 2.22 HG12 :: 1.35 HG13 :: 1.39 HG21 :: 0.66 HG22 :: 0.66 HG23 :: 0.66 HD11 :: 0.67 HD12 :: 0.67 HD13 :: 0.67 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 :: 121.40 Ave N Shift Values>> N :: 121.6(4.72) 1.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 G 0.11 K 0.07 C Shift Assignments>> C :: 178.07 CA :: 59.50 CB :: 30.30 CG :: 28.30 CD :: 43.60 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 :: 8.51 HA :: 3.93 HB2 :: 1.85 HB3 :: 1.75 HG2 :: 1.53 HG3 :: 1.68 HD2 :: 3.07 HD3 :: 3.15 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 :: 117.65 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.12 K 0.07 M 0.04 Q 0.03 HN Overlap>> 1.M72 1.M72 C Shift Assignments>> C :: 180.08 CA :: 58.30 CB :: 29.80 CG :: 36.40 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 :: 7.82 HA :: 3.88 HB2 :: 1.98 HB3 :: 1.98 HG2 :: 2.10 HG3 :: 2.28 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 115.30 Ave N Shift Values>> N :: 120.68(3.68) 1.A128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.34 L 0.33 C 0.14 M 0.13 K 0.03 HN Overlap>> 1.R74 1.R74 C Shift Assignments>> C :: 181.64 CA :: 51.70 CB :: 22.40 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 6.96 HA :: 4.34 HB1 :: 1.07 HB2 :: 1.07 HB3 :: 1.07 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 115.89 Ave N Shift Values>> N :: 123.23(3.7) 1.D129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 N 0.16 L 0.14 C 0.12 F 0.1 Y 0.09 K 0.05 C Shift Assignments>> C :: 176.42 CA :: 54.30 CB :: 40.40 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 :: 8.21 HA :: 4.36 HB2 :: 2.72 HB3 :: 2.39 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 :: 117.10 Ave N Shift Values>> N :: 120.73(4.2) 1.I130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 177.96 CA :: 63.50 CB :: 38.50 CG1 :: 27.80 CG2 :: 17.40 CD1 :: 13.00 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 :: 8.25 HA :: 3.80 HB :: 1.84 HG12 :: 1.12 HG13 :: 1.56 HG21 :: 0.82 HG22 :: 0.82 HG23 :: 0.82 HD11 :: 0.75 HD12 :: 0.75 HD13 :: 0.75 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.90 Ave N Shift Values>> N :: 121.6(4.72) 1.D131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.26 C 0.13 L 0.09 F 0.09 Y 0.09 K 0.02 C Shift Assignments>> C :: 175.85 CA :: 53.80 CB :: 39.90 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 :: 8.22 HA :: 4.40 HB2 :: 2.55 HB3 :: 2.96 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 :: 116.25 Ave N Shift Values>> N :: 120.73(4.2) 1.G132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 C 0.23 L 0.03 P 0.02 A 0.02 HN Overlap>> 1.G59 1.G59 C Shift Assignments>> C :: 177.82 CA :: 47.40 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.52 HA2 :: 3.70 HA3 :: 3.90 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.17 Ave N Shift Values>> N :: 109.91(4.29) 1.D133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.21 L 0.12 C 0.12 F 0.08 Y 0.08 K 0.04 HN Overlap>> 1.A46 2.I15 1.A46 2.I15 C Shift Assignments>> C :: 178.29 CA :: 53.80 CB :: 40.30 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 :: 8.24 HA :: 4.36 HB2 :: 2.88 HB3 :: 2.40 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.37 Ave N Shift Values>> N :: 120.73(4.2) 1.G134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 C Shift Assignments>> C :: 175.35 CA :: 45.90 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.14 HA2 :: 3.30 HA3 :: 3.93 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.15 Ave N Shift Values>> N :: 109.91(4.29) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.39 Q 0.07 E 0.02 C Shift Assignments>> C :: 177.62 CA :: 53.30 CB :: 33.00 CG :: 33.30 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.91 HA :: 4.87 HB2 :: 1.92 HB3 :: 1.68 HG2 :: 1.91 HG3 :: 1.92 HE21 :: 5.90 HE22 :: 6.43 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 114.70 NE2 :: 108.50 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 172.75 CA :: 61.80 CB :: 34.10 CG1 :: 22.10 CG2 :: 21.80 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 :: 9.07 HA :: 5.11 HB :: 2.30 HG11 :: 0.99 HG12 :: 0.99 HG13 :: 0.99 HG21 :: 1.03 HG22 :: 1.03 HG23 :: 1.03 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.90 Ave N Shift Values>> N :: 121.02(4.96) 1.N137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.28 C 0.13 L 0.06 F 0.04 Y 0.03 C Shift Assignments>> CA :: 51.40 CB :: 40.00 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.45 HA :: 5.24 HB2 :: 3.20 HB3 :: 3.08 HD21 :: 6.75 HD22 :: 7.11 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 128.84 ND2 :: 108.00 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Y138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.7 C 0.29 C Shift Assignments>> C :: 180.03 CA :: 62.40 CB :: 38.00 CD1 :: 132.40 CD2 :: 132.40 CE1 :: 117.90 CE2 :: 117.90 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 :: 8.33 HA :: 3.24 HB2 :: 2.25 HB3 :: 1.93 HD1 :: 6.09 HD2 :: 6.09 HE1 :: 6.35 HE2 :: 6.35 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 118.15 Ave N Shift Values>> N :: 120.79(4.69) 1.E139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 C 0.32 E 0.23 K 0.03 HN Overlap>> 1.T34 1.M124 1.T34 1.M124 C Shift Assignments>> C :: 179.17 CA :: 60.55 CB :: 29.10 CG :: 36.90 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 :: 7.99 HA :: 3.52 HB2 :: 1.82 HB3 :: 1.95 HG2 :: 2.24 HG3 :: 2.17 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 :: 118.10 Ave N Shift Values>> N :: 120.68(3.68) 1.E140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.21 K 0.06 M 0.01 Q 0.01 HN Overlap>> 1.E7 1.E7 2.I19 2.I19 C Shift Assignments>> C :: 181.44 CA :: 58.80 CB :: 29.20 CG :: 36.80 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 :: 8.64 HA :: 3.78 HB2 :: 1.81 HB3 :: 1.94 HG2 :: 2.24 HG3 :: 2.14 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 :: 119.30 Ave N Shift Values>> N :: 120.68(3.68) 1.F141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.68 C 0.31 C Shift Assignments>> C :: 178.98 CA :: 61.90 CB :: 40.20 CD1 :: 131.90 CD2 :: 131.90 CE1 :: 131.70 CE2 :: 131.70 CZ :: 131.10 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 :: 8.47 HA :: 3.38 HB2 :: 3.21 HB3 :: 2.88 HD1 :: 6.60 HD2 :: 6.60 HE1 :: 7.02 HE2 :: 7.02 HZ :: 7.05 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.64 Ave N Shift Values>> N :: 120.69(4.18) 1.V142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 176.54 CA :: 66.90 CB :: 31.45 CG1 :: 23.20 CG2 :: 21.40 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 :: 8.51 HA :: 3.00 HB :: 1.68 HG11 :: 0.36 HG12 :: 0.36 HG13 :: 0.36 HG21 :: 0.60 HG22 :: 0.60 HG23 :: 0.60 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 :: 118.33 Ave N Shift Values>> N :: 121.02(4.96) 1.Q143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.22 K 0.22 E 0.12 R 0.06 I 0.04 M 0.01 C Shift Assignments>> C :: 176.63 CA :: 58.90 CB :: 28.20 CG :: 34.10 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.52 HA :: 3.75 HB2 :: 1.91 HB3 :: 1.91 HG2 :: 2.25 HG3 :: 2.25 HE21 :: 6.66 HE22 :: 7.32 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.10 NE2 :: 111.70 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.M144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 M 0.36 A 0.02 I 0.01 C Shift Assignments>> C :: 179.34 CA :: 56.75 CB :: 30.80 CG :: 33.90 CE :: 15.40 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 :: 7.25 HA :: 4.09 HB2 :: 1.37 HB3 :: 1.48 HG2 :: 1.48 HG3 :: 1.65 HE1 :: 0.59 HE2 :: 0.59 HE3 :: 0.59 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.30 Ave N Shift Values>> N :: 120.1(3.88) 1.M145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.45 A 0.04 C Shift Assignments>> C :: 178.11 CA :: 56.80 CB :: 31.80 CG :: 30.60 CE :: 16.40 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 :: 7.46 HA :: 3.90 HB2 :: 1.50 HB3 :: 1.61 HG2 :: 1.65 HG3 :: 1.97 HE1 :: 1.16 HE2 :: 1.16 HE3 :: 1.16 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 :: 114.35 Ave N Shift Values>> N :: 120.1(3.88) 1.T146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 177.44 CA :: 62.65 CB :: 69.70 CG2 :: 21.40 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 :: 7.56 HA :: 4.22 HB :: 4.14 HG21 :: 1.07 HG22 :: 1.07 HG23 :: 1.07 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 :: 109.35 Ave N Shift Values>> N :: 115.7(5.05) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.23 C 0.02 C Shift Assignments>> C :: 177.48 CA :: 52.90 CB :: 19.20 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.42 HA :: 4.17 HB1 :: 1.33 HB2 :: 1.33 HB3 :: 1.33 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.65 Ave N Shift Values>> N :: 123.23(3.7) 1.K148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.39 R 0.16 M 0.02 G 0.01 C Shift Assignments>> C :: 174.07 CA :: 57.60 CB :: 33.80 CG :: 24.60 CD :: 29.10 CE :: 42.30 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 :: 7.41 HA :: 3.60 HB2 :: 1.44 HB3 :: 1.50 HG2 :: 1.26 HG3 :: 1.15 HD2 :: 1.33 HD3 :: 1.56 HE2 :: 2.88 HE3 :: 2.88 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.60 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.L1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.36 K 0.1 G 0.1 L 0.01 C Shift Assignments>> CA :: 59.90 CB :: 29.90 CG :: 26.20 CD :: 43.40 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 :: 8.27 HA :: 3.86 HB2 :: 1.84 HB3 :: 1.84 HG2 :: 1.57 HG3 :: 1.62 HD2 :: 3.04 HD3 :: 3.19 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 :: 117.30 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 176.65 CA :: 47.20 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.37 HA2 :: 3.52 HA3 :: 3.73 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.00 Ave N Shift Values>> N :: 109.91(4.29) 2.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.24 Q 0.16 K 0.15 M 0.06 I 0.05 R 0.01 C Shift Assignments>> C :: 177.68 CA :: 59.10 CB :: 29.80 CG :: 34.80 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 :: 6.98 HA :: 3.83 HB2 :: 1.66 HB3 :: 1.66 HG2 :: 2.26 HG3 :: 2.05 HE21 :: 6.79 HE22 :: 7.26 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 :: 117.35 NE2 :: 110.80 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.93 C 0.06 HN Overlap>> 1.K75 1.E11 1.K75 1.E11 C Shift Assignments>> C :: 175.07 CA :: 65.60 CB :: 38.00 CG1 :: 25.60 CG2 :: 16.50 CD1 :: 13.10 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 :: 7.76 HA :: 3.48 HB :: 1.85 HG12 :: 0.80 HG13 :: 0.65 HG21 :: 0.78 HG22 :: 0.78 HG23 :: 0.78 HD11 :: 0.69 HD12 :: 0.69 HD13 :: 0.69 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.65 Ave N Shift Values>> N :: 121.6(4.72) 2.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.37 R 0.06 HN Overlap>> 1.E114 1.E114 C Shift Assignments>> C :: 176.22 CA :: 58.25 CB :: 41.70 CG :: 26.80 CD1 :: 25.50 CD2 :: 22.50 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 :: 7.83 HA :: 3.82 HB2 :: 1.36 HB3 :: 1.22 HG :: 1.61 HD11 :: 0.66 HD12 :: 0.66 HD13 :: 0.66 HD21 :: 0.61 HD22 :: 0.61 HD23 :: 0.61 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 :: 119.20 Ave N Shift Values>> N :: 121.98(4.07) 2.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.58 C 0.4 C Shift Assignments>> C :: 178.49 CA :: 61.10 CB :: 30.00 CD1 :: 126.90 CE3 :: 119.60 CZ2 :: 112.90 CZ3 :: 121.10 CH2 :: 122.60 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.65 HA :: 4.12 HB2 :: 3.11 HB3 :: 3.20 HD1 :: 7.02 HE1 :: 10.56 HE3 :: 7.20 HZ2 :: 6.90 HZ3 :: 6.21 HH2 :: 6.66 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 119.20 NE1 :: 129.75 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 2.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 F 0.35 Y 0.21 HN Overlap>> 1.E67 1.E87 1.E67 1.E87 C Shift Assignments>> C :: 178.84 CA :: 59.70 CB :: 37.00 CD1 :: 130.20 CD2 :: 130.20 CE1 :: 130.40 CE2 :: 130.40 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 :: 8.40 HA :: 4.39 HB2 :: 3.11 HB3 :: 3.20 HD1 :: 7.09 HD2 :: 7.09 HE1 :: 7.20 HE2 :: 7.20 HZ :: 7.02 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 :: 117.80 Ave N Shift Values>> N :: 120.69(4.18) 2.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 G 0.15 K 0.03 C Shift Assignments>> C :: 178.29 CA :: 59.60 CB :: 30.50 CG :: 27.10 CD :: 43.80 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 :: 8.36 HA :: 4.14 HB2 :: 1.90 HB3 :: 1.79 HG2 :: 1.45 HG3 :: 1.68 HD2 :: 2.95 HD3 :: 3.12 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 :: 120.80 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 178.01 CA :: 47.20 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.33 HA2 :: 3.56 HA3 :: 3.72 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.40 Ave N Shift Values>> N :: 109.91(4.29) 2.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.36 R 0.05 C Shift Assignments>> C :: 178.82 CA :: 58.50 CB :: 41.60 CG :: 26.90 CD1 :: 25.20 CD2 :: 24.25 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 :: 9.09 HA :: 4.15 HB2 :: 1.62 HB3 :: 1.88 HG :: 1.96 HD11 :: 0.72 HD12 :: 0.72 HD13 :: 0.72 HD21 :: 0.85 HD22 :: 0.85 HD23 :: 0.85 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 :: 120.90 Ave N Shift Values>> N :: 121.98(4.07) 2.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 C 0.22 F 0.2 D 0.08 N 0.06 I 0.06 E 0.05 L 0.03 C Shift Assignments>> CA :: 56.70 CB :: 38.70 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 :: 8.38 HA :: 4.44 HB2 :: 2.71 HB3 :: 2.84 HD21 :: 7.46 HD22 :: 6.89 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 :: 116.90 ND2 :: 113.70 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 C 0.42 R 0.07 HN Overlap>> 1.H107 1.A88 1.A73 1.E104 1.H107 1.A88 1.A73 1.E104 C Shift Assignments>> C :: 178.36 CA :: 60.20 CB :: 32.60 CG :: 29.20 CD :: 45.00 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 :: 7.90 HA :: 3.98 HB2 :: 1.90 HB3 :: 2.01 HG2 :: 1.76 HG3 :: 1.70 HD2 :: 3.65 HD3 :: 2.89 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 :: 120.10 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 HN Overlap>> 1.D133 1.A46 1.D133 1.A46 C Shift Assignments>> C :: 178.11 CA :: 63.80 CB :: 37.30 CG1 :: 28.80 CG2 :: 17.80 CD1 :: 12.22 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 :: 8.23 HA :: 3.84 HB :: 2.06 HG12 :: 1.42 HG13 :: 1.26 HG21 :: 0.92 HG22 :: 0.92 HG23 :: 0.92 HD11 :: 0.47 HD12 :: 0.47 HD13 :: 0.47 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 :: 120.35 Ave N Shift Values>> N :: 121.6(4.72) 2.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.21 K 0.15 Q 0.13 I 0.12 R 0.01 M 0.01 C Shift Assignments>> C :: 177.86 CA :: 60.00 CB :: 28.80 CG :: 34.90 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 :: 8.83 HA :: 3.99 HB2 :: 2.25 HB3 :: 2.05 HG2 :: 2.26 HG3 :: 2.54 HE21 :: 7.26 HE22 :: 6.80 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.70 NE2 :: 110.80 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.T17 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 :: 177.47 CA :: 67.40 CB :: 70.30 CG2 :: 22.40 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 :: 8.14 HA :: 3.89 HB :: 4.30 HG21 :: 1.33 HG22 :: 1.33 HG23 :: 1.33 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 :: 117.50 Ave N Shift Values>> N :: 115.7(5.05) 2.Q18 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 C 0.4 E 0.1 HN Overlap>> 2.V21 2.V21 C Shift Assignments>> C :: 178.89 CA :: 60.60 CB :: 30.50 CG :: 38.70(S) 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 :: 8.32 HA :: 4.10 HB2 :: 1.91 HB3 :: 2.24 HG2 :: 2.70 HG3 :: 2.83 HE21 :: 7.43 HE22 :: 6.91 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 :: 120.65 NE2 :: 113.00 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 C 0.04 HN Overlap>> 1.E140 1.E140 C Shift Assignments>> C :: 175.23 CA :: 66.15 CB :: 38.30 CG1 :: 29.60 CG2 :: 16.90 CD1 :: 14.00 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 :: 8.69 HA :: 3.47 HB :: 1.91 HG12 :: 1.01 HG13 :: 1.65 HG21 :: 0.86 HG22 :: 0.86 HG23 :: 0.86 HD11 :: 0.78 HD12 :: 0.78 HD13 :: 0.78 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.40 Ave N Shift Values>> N :: 121.6(4.72) 2.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.38 R 0.14 M 0.01 C Shift Assignments>> C :: 177.66 CA :: 60.05 CB :: 32.70 CG :: 24.80 CD :: 28.80 CE :: 41.80 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 :: 7.95 HA :: 3.90 HB2 :: 2.00 HB3 :: 1.90 HG2 :: 1.58 HG3 :: 1.37 HD2 :: 1.41 HD3 :: 1.29 HE2 :: 2.83 HE3 :: 2.83 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.28 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 HN Overlap>> 2.Q18 2.Q18 C Shift Assignments>> C :: 177.66 CA :: 65.90 CB :: 31.40 CG1 :: 22.20 CG2 :: 22.60 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 :: 8.28 HA :: 3.43 HB :: 2.27 HG11 :: 1.15 HG12 :: 1.15 HG13 :: 1.15 HG21 :: 0.24 HG22 :: 0.24 HG23 :: 0.24 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 :: 120.66 Ave N Shift Values>> N :: 121.02(4.96) 2.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 HN Overlap>> 1.F12 1.F12 C Shift Assignments>> C :: 178.93 CA :: 68.39 CB :: 31.20 CG1 :: 21.90 CG2 :: 24.10 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 :: 8.42 HA :: 3.58 HB :: 2.23 HG11 :: 1.00 HG12 :: 1.00 HG13 :: 1.00 HG21 :: 1.12 HG22 :: 1.12 HG23 :: 1.12 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 :: 119.99 Ave N Shift Values>> N :: 121.02(4.96) 2.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.39 R 0.14 M 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 177.23 CA :: 59.98 CB :: 32.40 CG :: 25.30 CD :: 29.30 CE :: 41.70 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.30 HA :: 4.05 HB2 :: 2.02 HB3 :: 1.88 HG2 :: 1.38 HG3 :: 1.38 HD2 :: 1.64 HD3 :: 1.57 HE2 :: 2.90 HE3 :: 2.90 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.29 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.37 M 0.25 A 0.13 C 0.12 K 0.04 V 0.03 T 0.02 C Shift Assignments>> C :: 178.20 CA :: 54.95 CB :: 22.00 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.69 HA :: 3.90 HB1 :: 1.17 HB2 :: 1.17 HB3 :: 1.17 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.91 Ave N Shift Values>> N :: 123.23(3.7) 2.F25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 C 0.35 Y 0.03 HN Overlap>> 1.E84 1.E84 C Shift Assignments>> C :: 178.84 CA :: 61.26 CB :: 40.20 CD1 :: 132.50 CD2 :: 132.50 CE1 :: 130.10 CE2 :: 130.10 CZ :: 126.80 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 :: 7.92 HA :: 4.12 HB2 :: 2.95 HB3 :: 3.92 HD1 :: 7.09 HD2 :: 7.09 HE1 :: 6.66 HE2 :: 6.66 HZ :: 6.65 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 :: 118.20 Ave N Shift Values>> N :: 120.69(4.18) 2.H26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.35 H 0.34 C 0.29 C Shift Assignments>> C :: 178.71 CA :: 57.20 CB :: 30.20 CD2 :: 120.80 CE1 :: 137.10 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 :: 7.96 HA :: 4.53 HB2 :: 3.21 HB3 :: 3.11 HD1 :: 9.08 HD2 :: 7.04 HE1 :: 7.84 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 :: 117.76 ND1 :: 124.70 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 2.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.23 CA :: 58.57 CB :: 63.80 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.98 HA :: 4.34 HB2 :: 3.83 HB3 :: 3.83 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 :: 116.97 Ave N Shift Values>> N :: 116.3(3.95) 2.S28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.00 CA :: 58.30 CB :: 64.40 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.86 HA :: 4.17 HB2 :: 3.74 HB3 :: 3.74 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 :: 124.00 Ave N Shift Values>> N :: 116.3(3.95) 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 172 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 173 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 176 #Suspicious: 0 C Shift Results: #Consistent: 756 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 H Shift Results: #Consistent:1226 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 191 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F12 C = 181.14(A), Expected = 175.49, Std = 2.1300, ChiSquare = 7.9879e-03 1.D20 HB3 = 1.44(S), Expected = 2.70, Std = 0.2900, ChiSquare = 1.3939e-05 1.D93 HB3 = 1.40(S), Expected = 2.70, Std = 0.2900, ChiSquare = 7.3684e-06 2.Q18 Typing: Mistyped 2.Q18 CG = 38.70(S), Expected = 33.72, Std = 1.1000, ChiSquare = 5.9750e-06