Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.941 CA :: 45.388 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.974 HA3 :: 3.974 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.03 L 0.01 C Shift Assignments>> C :: 177.930 CA :: 52.624 CB :: 19.293 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.115 HA :: 4.327 HB1 :: 1.403 HB2 :: 1.403 HB3 :: 1.403 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.751 Ave N Shift Values>> N :: 123.23(3.7) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.28 R 0.08 G 0.01 A 0.01 C Shift Assignments>> C :: 177.634 CA :: 55.368 CB :: 42.279 CG :: 27.043 CD1 :: 25.069 CD2 :: 23.507 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 :: 8.227 HA :: 4.327 HB2 :: 1.594 HB3 :: 1.660 HG :: 1.669 HD11 :: 0.929 HD12 :: 0.929 HD13 :: 0.929 HD21 :: 0.870 HD22 :: 0.870 HD23 :: 0.870 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.016 Ave N Shift Values>> N :: 121.98(4.07) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 K 0.08 I 0.08 Q 0.02 C Shift Assignments>> C :: 176.157 CA :: 56.727 CB :: 29.794 CG :: 36.660 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 :: 8.329 HA :: 4.244 HB2 :: 1.970 HB3 :: 2.151 HG2 :: 2.262 HG3 :: 2.168 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 :: 120.913 Ave N Shift Values>> N :: 120.68(3.68) 1.N11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.17 C 0.16 Y 0.08 F 0.06 L 0.03 E 0.01 C Shift Assignments>> C :: 174.943 CA :: 53.222 CB :: 38.668 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 :: 8.389 HA :: 4.695 HB2 :: 2.858 HB3 :: 2.734 HD21 :: 7.583 HD22 :: 6.896 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 :: 119.030 ND2 :: 112.720 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.28 R 0.08 G 0.02 A 0.01 C Shift Assignments>> C :: 177.175 CA :: 55.335 CB :: 42.403 CG :: 27.069 CD1 :: 23.602 CD2 :: 25.024 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 :: 8.147 HA :: 4.332 HB2 :: 1.588 HB3 :: 1.653 HG :: 1.594 HD11 :: 0.867 HD12 :: 0.867 HD13 :: 0.867 HD21 :: 0.939 HD22 :: 0.939 HD23 :: 0.939 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.467 Ave N Shift Values>> N :: 121.98(4.07) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.26 K 0.26 E 0.12 R 0.05 C Shift Assignments>> C :: 175.676 CA :: 55.720 CB :: 29.335 CG :: 33.850 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 :: 8.344 HA :: 4.378 HB2 :: 2.100 HB3 :: 1.996 HG2 :: 2.344 HG3 :: 2.344 HE21 :: 6.845 HE22 :: 7.550 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 :: 121.482 NE2 :: 112.584 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 C Shift Assignments>> C :: 175.921 CA :: 62.206 CB :: 32.931 CG1 :: 21.218 CG2 :: 20.366 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 :: 8.111 HA :: 4.121 HB :: 2.063 HG11 :: 0.920 HG12 :: 0.920 HG13 :: 0.920 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 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 :: 121.604 Ave N Shift Values>> N :: 121.02(4.96) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.41 K 0.06 I 0.04 Q 0.03 C Shift Assignments>> C :: 175.569 CA :: 56.372 CB :: 30.721 CG :: 36.403 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 :: 8.384 HA :: 4.358 HB2 :: 1.868 HB3 :: 2.056 HG2 :: 2.249 HG3 :: 2.249 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 :: 124.503 Ave N Shift Values>> N :: 120.68(3.68) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 C 0.04 L 0.03 C Shift Assignments>> C :: 175.885 CA :: 51.975 CB :: 20.322 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.378 HA :: 4.431 HB1 :: 1.355 HB2 :: 1.355 HB3 :: 1.355 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.199 Ave N Shift Values>> N :: 123.23(3.7) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 173.119 CA :: 56.248 CB :: 65.882 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.984 HA :: 5.025 HB2 :: 3.319 HB3 :: 3.237 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.153 Ave N Shift Values>> N :: 116.3(3.95) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.16 V 0.15 R 0.1 E 0.1 I 0.07 H 0.06 K 0.06 Q 0.04 P 0.04 C Shift Assignments>> C :: 177.644 CA :: 60.153 CB :: 31.202 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.648 HA :: 3.861 HB2 :: 2.813 HB3 :: 3.426 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.957 Ave N Shift Values>> N :: 119.95(4.79) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173.246 CA :: 62.088 CB :: 64.135 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.775 HA :: 4.078 HB2 :: 3.305 HB3 :: 3.762 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 :: 125.978 Ave N Shift Values>> N :: 116.3(3.95) 1.V20 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 :: 176.524 CA :: 65.066 CB :: 32.597 CG1 :: 21.800 CG2 :: 22.114 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 :: 9.074 HA :: 4.058 HB :: 2.695 HG11 :: 1.004 HG12 :: 1.004 HG13 :: 1.004 HG21 :: 0.928 HG22 :: 0.928 HG23 :: 0.928 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 :: 122.114 Ave N Shift Values>> N :: 121.02(4.96) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 V 0.18 W 0.14 R 0.1 K 0.09 E 0.08 H 0.06 I 0.04 P 0.03 Q 0.03 C Shift Assignments>> C :: 176.519 CA :: 60.011 CB :: 31.859 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.405 HA :: 4.750 HB2 :: 3.305 HB3 :: 2.710 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 119.186 Ave N Shift Values>> N :: 119.95(4.79) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 L 0.25 A 0.01 C Shift Assignments>> C :: 176.142 CA :: 57.224 CB :: 38.418 CG :: 27.520 CD1 :: 25.104 CD2 :: 22.535 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 :: 7.601 HA :: 4.195 HB2 :: 1.657 HB3 :: 2.133 HG :: 1.380 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 HD21 :: 0.772 HD22 :: 0.772 HD23 :: 0.772 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.918 Ave N Shift Values>> N :: 121.98(4.07) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.43 I 0.07 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.506 CA :: 57.136 CB :: 31.021 CG :: 36.931 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 :: 8.122 HA :: 4.217 HB2 :: 1.977 HB3 :: 2.162 HG2 :: 2.366 HG3 :: 2.535 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 :: 121.721 Ave N Shift Values>> N :: 120.68(3.68) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 176.283 CA :: 59.062 CB :: 38.421 CD1 :: 133.159 CD2 :: 133.159 CE1 :: 118.140 CE2 :: 118.140 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 :: 8.498 HA :: 4.618 HB2 :: 2.979 HB3 :: 2.952 HD1 :: 7.116 HD2 :: 7.116 HE1 :: 6.801 HE2 :: 6.801 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 :: 122.329 Ave N Shift Values>> N :: 120.79(4.69) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.22 C 0.18 R 0.03 A 0.01 C Shift Assignments>> C :: 175.078 CA :: 53.770 CB :: 43.973 CG :: 26.179 CD1 :: 25.792 CD2 :: 24.135 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 :: 8.143 HA :: 4.455 HB2 :: 0.989 HB3 :: 1.457 HG :: 1.514 HD11 :: 0.619 HD12 :: 0.619 HD13 :: 0.619 HD21 :: 0.734 HD22 :: 0.734 HD23 :: 0.734 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.512 Ave N Shift Values>> N :: 121.98(4.07) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.39 R 0.2 G 0.01 C Shift Assignments>> C :: 175.077 CA :: 57.209 CB :: 33.313 CG :: 25.113 CD :: 29.023 CE :: 42.208 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 :: 8.181 HA :: 4.303 HB2 :: 1.897 HB3 :: 1.845 HG2 :: 1.579 HG3 :: 1.524 HD2 :: 1.772 HD3 :: 1.772 HE2 :: 3.066 HE3 :: 3.066 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.802 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 E 0.36 K 0.08 Q 0.05 I 0.01 C Shift Assignments>> CA :: 53.586 CB :: 30.295 CG :: 36.214 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 :: 8.104 HA :: 4.740 HB2 :: 1.940 HB3 :: 2.035 HG2 :: 2.202 HG3 :: 2.144 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 :: 117.489 Ave N Shift Values>> N :: 120.68(3.68) 1.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 176.416 CA :: 63.171 CB :: 32.865 CG :: 26.891 CD :: 50.483 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 :: 4.280 HB2 :: 1.894 HB3 :: 1.770 HG2 :: 1.969 HG3 :: 1.830 HD2 :: 3.184 HD3 :: 3.701 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.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.19 C Shift Assignments>> C :: 175.055 CA :: 63.081 CB :: 32.029 CG1 :: 21.202 CG2 :: 20.814 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 :: 8.893 HA :: 4.147 HB :: 2.053 HG11 :: 0.936 HG12 :: 0.936 HG13 :: 0.936 HG21 :: 0.975 HG22 :: 0.975 HG23 :: 0.975 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 :: 122.730 Ave N Shift Values>> N :: 121.02(4.96) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 177.209 CA :: 61.153 CB :: 39.306 CG1 :: 27.316 CG2 :: 17.134 CD1 :: 13.818 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 :: 8.534 HA :: 4.747 HB :: 1.707 HG12 :: 1.431 HG13 :: 0.990 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 HD11 :: 0.858 HD12 :: 0.858 HD13 :: 0.858 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 :: 128.293 Ave N Shift Values>> N :: 121.6(4.72) 1.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 178.761 CA :: 60.716 CB :: 38.092 CG1 :: 27.069 CG2 :: 18.921 CD1 :: 13.912 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 :: 7.831 HA :: 4.909 HB :: 2.559 HG12 :: 2.140 HG13 :: 1.585 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 HD11 :: 1.069 HD12 :: 1.069 HD13 :: 1.069 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 :: 122.084 Ave N Shift Values>> N :: 121.6(4.72) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 C 0.33 E 0.25 K 0.03 Q 0.01 HN Overlap>> 1.V57 1.V57 C Shift Assignments>> C :: 176.601 CA :: 61.010 CB :: 29.660 CG :: 36.435 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 :: 8.909 HA :: 4.008 HB2 :: 2.204 HB3 :: 2.126 HG2 :: 2.437 HG3 :: 2.401 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 :: 121.427 Ave N Shift Values>> N :: 120.68(3.68) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 E 0.15 R 0.15 C 0.14 H 0.12 Q 0.09 K 0.07 V 0.03 I 0.03 C Shift Assignments>> C :: 176.373 CA :: 58.105 CB :: 30.714 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.730 HA :: 4.492 HB2 :: 2.908 HB3 :: 2.908 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 114.842 Ave N Shift Values>> N :: 119.95(4.79) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.15 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 174.439 CA :: 44.809 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.432 HA2 :: 3.511 HA3 :: 4.234 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.285 Ave N Shift Values>> N :: 109.91(4.29) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.38 C 0.37 H 0.23 C Shift Assignments>> C :: 173.268 CA :: 61.173 CB :: 31.010 CD2 :: 118.655 CE1 :: 138.421 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.366 HA :: 4.423 HB2 :: 2.752 HB3 :: 3.241 HD2 :: 7.227 HE1 :: 8.023 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 :: 122.889 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.2 C 0.13 N 0.12 K 0.07 R 0.05 F 0.03 Y 0.02 G 0.01 C Shift Assignments>> C :: 175.229 CA :: 51.604 CB :: 41.957 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 :: 8.390 HA :: 5.472 HB2 :: 2.134 HB3 :: 2.773 HD21 :: 7.024 HD22 :: 6.596 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.092 ND2 :: 109.382 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 C 0.2 F 0.12 C Shift Assignments>> C :: 174.869 CA :: 57.298 CB :: 45.807 CD1 :: 131.528 CD2 :: 131.528 CE1 :: 131.641 CE2 :: 131.641 CZ :: 130.174 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.342 HA :: 5.814 HB2 :: 2.482 HB3 :: 3.457 HD1 :: 7.096 HD2 :: 7.096 HE1 :: 7.091 HE2 :: 7.091 HZ :: 7.674 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 :: 118.993 Ave N Shift Values>> N :: 120.69(4.18) 1.C38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.16 R 0.15 W 0.13 H 0.13 E 0.11 Q 0.07 V 0.02 C Shift Assignments>> C :: 175.978 CA :: 56.727 CB :: 31.785 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.334 HA :: 5.048 HB2 :: 3.021 HB3 :: 3.440 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.326 Ave N Shift Values>> N :: 119.95(4.79) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.18 C Shift Assignments>> C :: 179.280 CA :: 59.613 CB :: 32.409 CG :: 25.469 CD :: 29.203 CE :: 42.004 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 :: 8.642 HA :: 3.923 HB2 :: 1.900 HB3 :: 1.900 HG2 :: 1.444 HG3 :: 1.538 HD2 :: 1.720 HD3 :: 1.720 HE2 :: 3.012 HE3 :: 3.012 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 :: 120.001 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.68 I 0.13 C 0.1 V 0.04 L 0.01 T 0.01 C Shift Assignments>> C :: 180.902 CA :: 55.825 CB :: 18.697 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.471 HA :: 4.146 HB1 :: 1.618 HB2 :: 1.618 HB3 :: 1.618 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.681 Ave N Shift Values>> N :: 123.23(3.7) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.33 V 0.32 P 0.25 C 0.06 W 0.01 C Shift Assignments>> C :: 178.789 CA :: 65.728 CB :: 29.897 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.199 HA :: 4.105 HB2 :: 3.011 HB3 :: 3.232 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 122.333 Ave N Shift Values>> N :: 119.95(4.79) 1.I42 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 :: 176.517 CA :: 61.457 CB :: 37.242 CG1 :: 28.224 CG2 :: 18.179 CD1 :: 12.305 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 :: 7.894 HA :: 3.841 HB :: 1.463 HG12 :: 0.569 HG13 :: 0.374 HG21 :: 0.752 HG22 :: 0.752 HG23 :: 0.752 HD11 :: -0.081 HD12 :: -0.081 HD13 :: -0.081 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 :: 118.624 Ave N Shift Values>> N :: 121.6(4.72) 1.T43 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 :: 176.272 CA :: 66.579 CB :: 68.801 CG2 :: 21.465 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 :: 7.839 HA :: 4.016 HB :: 4.268 HG21 :: 1.313 HG22 :: 1.313 HG23 :: 1.313 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 :: 116.301 Ave N Shift Values>> N :: 115.7(5.05) 1.R44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.08 G 0.06 L 0.01 C Shift Assignments>> C :: 178.214 CA :: 58.936 CB :: 30.106 CG :: 27.158 CD :: 43.196 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 :: 7.599 HA :: 4.022 HB2 :: 1.760 HB3 :: 1.868 HG2 :: 1.444 HG3 :: 1.341 HD2 :: 3.095 HD3 :: 3.020 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.921 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.W45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.56 C 0.41 H 0.02 C Shift Assignments>> C :: 176.924 CA :: 59.379 CB :: 29.864 CD1 :: 126.744 CE3 :: 121.177 CZ2 :: 114.495 CZ3 :: 122.459 CH2 :: 124.876 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 :: 7.592 HA :: 4.599 HB2 :: 3.077 HB3 :: 3.239 HD1 :: 7.129 HE1 :: 9.786 HE3 :: 7.706 HZ2 :: 7.384 HZ3 :: 7.185 HH2 :: 7.252 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 :: 118.010 NE1 :: 127.705 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.W46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.51 C 0.47 C Shift Assignments>> C :: 176.587 CA :: 56.679 CB :: 28.898 CD1 :: 123.787 CE3 :: 121.062 CZ2 :: 114.868 CZ3 :: 121.578 CH2 :: 124.764 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.327 HA :: 4.753 HB2 :: 3.378 HB3 :: 3.304 HD1 :: 7.023 HE1 :: 10.277 HE3 :: 7.474 HZ2 :: 7.490 HZ3 :: 7.030 HH2 :: 7.189 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 :: 120.477 NE1 :: 128.243 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 I 0.12 K 0.04 Q 0.01 C Shift Assignments>> CA :: 58.172 CB :: 30.475 CG :: 36.745 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 :: 7.933 HA :: 4.171 HB2 :: 2.084 HB3 :: 2.084 HG2 :: 2.270 HG3 :: 2.451 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 :: 120.505 Ave N Shift Values>> N :: 120.68(3.68) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.17 L 0.15 C 0.11 F 0.07 K 0.07 Y 0.06 R 0.01 C Shift Assignments>> C :: 176.785 CA :: 53.541 CB :: 40.771 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 :: 7.972 HA :: 4.695 HB2 :: 2.596 HB3 :: 2.838 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 :: 118.533 Ave N Shift Values>> N :: 120.73(4.2) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.31 R 0.06 A 0.03 C Shift Assignments>> C :: 177.888 CA :: 56.023 CB :: 41.716 CG :: 26.980 CD1 :: 25.202 CD2 :: 22.535 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 :: 8.242 HA :: 3.993 HB2 :: 1.441 HB3 :: 1.627 HG :: 1.537 HD11 :: 0.792 HD12 :: 0.792 HD13 :: 0.792 HD21 :: 0.513 HD22 :: 0.513 HD23 :: 0.513 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 :: 123.750 Ave N Shift Values>> N :: 121.98(4.07) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.38 K 0.09 I 0.07 Q 0.03 C Shift Assignments>> C :: 176.157 CA :: 56.598 CB :: 29.713 CG :: 36.581 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 :: 8.320 HA :: 4.243 HB2 :: 1.971 HB3 :: 2.150 HG2 :: 2.262 HG3 :: 2.170 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 :: 117.962 Ave N Shift Values>> N :: 120.68(3.68) 1.R51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.36 K 0.16 G 0.06 C Shift Assignments>> C :: 175.484 CA :: 55.087 CB :: 31.925 CG :: 26.627 CD :: 43.160 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 :: 7.538 HA :: 4.332 HB2 :: 1.725 HB3 :: 1.597 HG2 :: 1.444 HG3 :: 1.332 HD2 :: 2.898 HD3 :: 2.898 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.062 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.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.19 K 0.13 C 0.11 F 0.09 N 0.08 Y 0.07 R 0.03 C Shift Assignments>> C :: 175.593 CA :: 54.560 CB :: 41.129 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 :: 8.304 HA :: 4.542 HB2 :: 2.574 HB3 :: 2.494 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 :: 119.576 Ave N Shift Values>> N :: 120.73(4.2) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.6 C 0.39 C Shift Assignments>> C :: 174.136 CA :: 55.151 CB :: 39.640 CD1 :: 131.906 CD2 :: 131.906 CE1 :: 131.581 CE2 :: 131.581 CZ :: 129.275 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 :: 7.781 HA :: 4.293 HB2 :: 2.708 HB3 :: 2.236 HD1 :: 7.021 HD2 :: 7.021 HE1 :: 7.139 HE2 :: 7.139 HZ :: 6.902 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.448 Ave N Shift Values>> N :: 120.69(4.18) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.184 CA :: 62.644 CB :: 31.154 CG :: 27.220 CD :: 50.722 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 :: 4.537 HB2 :: 2.161 HB3 :: 2.004 HG2 :: 2.023 HG3 :: 2.023 HD2 :: 3.170 HD3 :: 3.735 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.C55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.17 R 0.15 H 0.13 W 0.13 E 0.11 Q 0.07 V 0.02 C Shift Assignments>> C :: 175.718 CA :: 56.249 CB :: 31.880 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.871 HA :: 4.355 HB2 :: 3.105 HB3 :: 2.921 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.330 Ave N Shift Values>> N :: 119.95(4.79) 1.P56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> CA :: 63.340 CB :: 31.443 CG :: 26.091 CD :: 50.467 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 :: 3.973 HB2 :: 1.346 HB3 :: 0.959 HG2 :: 1.253 HG3 :: 0.912 HD2 :: 3.731 HD3 :: 2.723 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.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 HN Overlap>> 1.E32 1.E32 C Shift Assignments>> C :: 176.542 CA :: 62.726 CB :: 33.209 CG1 :: 21.503 CG2 :: 20.540 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 :: 8.927 HA :: 4.076 HB :: 1.375 HG11 :: 0.509 HG12 :: 0.509 HG13 :: 0.509 HG21 :: 0.313 HG22 :: 0.313 HG23 :: 0.313 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 :: 121.428 Ave N Shift Values>> N :: 121.02(4.96) 1.C58 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 P 0.21 I 0.13 C 0.04 C Shift Assignments>> C :: 180.297 CA :: 66.807(A) CB :: 31.059 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.014 HA :: 3.983 HB2 :: 2.696 HB3 :: 3.091 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 131.281 Ave N Shift Values>> N :: 119.95(4.79) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 57 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 52 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 58 #Suspicious: 0 C Shift Results: #Consistent: 233 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 365 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 53 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.C58 CA = 66.807(A), Expected = 57.43, Std = 3.4100, ChiSquare = 5.9622e-03