Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.81 M 0.14 C 0.02 C Shift Assignments>> C :: 173.642 CA :: 51.743 CB :: 19.516 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.053 HB1 :: 1.501 HB2 :: 1.501 HB3 :: 1.501 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.M2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.39 E 0.07 K 0.05 C Shift Assignments>> C :: 175.608 CA :: 55.579 CB :: 33.277 CG :: 31.997 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 :: 8.635 HA :: 4.449 HB2 :: 2.034 HB3 :: 1.976 HG2 :: 2.557 HG3 :: 2.522 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 :: 119.960 Ave N Shift Values>> N :: 120.1(3.88) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.19 C 0.02 L 0.01 C Shift Assignments>> C :: 174.448 CA :: 52.495 CB :: 19.475 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.462 HA :: 4.310 HB1 :: 1.372 HB2 :: 1.372 HB3 :: 1.372 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.146 Ave N Shift Values>> N :: 123.23(3.7) 1.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.38 R 0.16 M 0.03 G 0.01 C Shift Assignments>> C :: 176.720 CA :: 56.410 CB :: 33.234 CG :: 24.607 CD :: 29.139 CE :: 42.212 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 :: 8.287 HA :: 4.275 HB2 :: 1.812 HB3 :: 1.743 HG2 :: 1.438 HG3 :: 1.424 HD2 :: 1.663 HD3 :: 1.663 HE2 :: 2.978 HE3 :: 2.978 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 :: 120.194 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 173.917 CA :: 45.164 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.242 HA2 :: 3.862 HA3 :: 3.862 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.608 Ave N Shift Values>> N :: 109.91(4.29) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.78 C 0.21 C Shift Assignments>> C :: 176.626 CA :: 62.811 CB :: 32.509 CG1 :: 21.217 CG2 :: 21.861 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 :: 7.767 HA :: 3.997 HB :: 2.093 HG11 :: 0.709 HG12 :: 0.709 HG13 :: 0.709 HG21 :: 0.848 HG22 :: 0.848 HG23 :: 0.848 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 :: 118.401 Ave N Shift Values>> N :: 121.02(4.96) 1.G7 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 :: 174.694 CA :: 45.944 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.109 HA2 :: 3.864 HA3 :: 3.864 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.993 Ave N Shift Values>> N :: 109.91(4.29) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 175.093 CA :: 61.013 CB :: 33.164 CG1 :: 19.927 CG2 :: 21.834 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 :: 7.957 HA :: 4.239 HB :: 2.125 HG11 :: 0.734 HG12 :: 0.734 HG13 :: 0.734 HG21 :: 0.869 HG22 :: 0.869 HG23 :: 0.869 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.401 Ave N Shift Values>> N :: 121.02(4.96) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.969 CA :: 57.123 CB :: 65.081 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.044 HA :: 4.472 HB2 :: 4.252 HB3 :: 3.968 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 :: 116.747 Ave N Shift Values>> N :: 116.3(3.95) 1.N10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 F 0.21 E 0.12 N 0.12 D 0.08 I 0.06 L 0.03 M 0.02 HN Overlap>> 1.R76 1.R76 C Shift Assignments>> C :: 177.161 CA :: 56.376 CB :: 38.212 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 :: 8.855 HA :: 4.355 HB2 :: 2.817 HB3 :: 2.738 HD21 :: 6.894 HD22 :: 7.692 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 :: 119.861 ND2 :: 112.782 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.3 I 0.27 K 0.06 M 0.01 C Shift Assignments>> C :: 179.135 CA :: 59.651 CB :: 29.035 CG :: 36.559 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 :: 8.632 HA :: 4.135 HB2 :: 2.070 HB3 :: 1.990 HG2 :: 2.330 HG3 :: 2.330 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 :: 119.684 Ave N Shift Values>> N :: 120.68(3.68) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.34 C 0.32 R 0.3 M 0.01 C Shift Assignments>> C :: 178.088 CA :: 57.738 CB :: 31.155 CG :: 24.594 CD :: 28.178 CE :: 42.006 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 :: 7.891 HA :: 4.190 HB2 :: 1.900 HB3 :: 1.865 HG2 :: 1.475 HG3 :: 1.475 HD2 :: 1.779 HD3 :: 1.646 HE2 :: 2.971 HE3 :: 2.971 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 :: 122.063 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.4 R 0.02 C Shift Assignments>> C :: 178.443 CA :: 57.673 CB :: 40.999 CG :: 26.830 CD1 :: 23.627 CD2 :: 25.127 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 :: 8.175 HA :: 3.871 HB2 :: 1.949 HB3 :: 1.443 HG :: 1.726 HD11 :: 0.849 HD12 :: 0.849 HD13 :: 0.849 HD21 :: 0.905 HD22 :: 0.905 HD23 :: 0.905 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 :: 120.713 Ave N Shift Values>> N :: 121.98(4.07) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 C 0.22 L 0.11 D 0.1 I 0.09 K 0.08 N 0.02 C Shift Assignments>> C :: 178.650 CA :: 57.634 CB :: 40.167 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 :: 8.023 HA :: 4.344 HB2 :: 2.775 HB3 :: 2.671 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 :: 119.180 Ave N Shift Values>> N :: 120.73(4.2) 1.A15 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 V 0.01 C Shift Assignments>> C :: 180.094 CA :: 55.224 CB :: 18.589 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.503 HA :: 4.134 HB1 :: 1.614 HB2 :: 1.614 HB3 :: 1.614 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.760 Ave N Shift Values>> N :: 123.23(3.7) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 177.829 CA :: 66.588 CB :: 31.534 CG1 :: 23.135 CG2 :: 21.148 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 :: 8.181 HA :: 3.445 HB :: 2.503 HG11 :: 0.641 HG12 :: 0.641 HG13 :: 0.641 HG21 :: 0.733 HG22 :: 0.733 HG23 :: 0.733 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 :: 120.880 Ave N Shift Values>> N :: 121.02(4.96) 1.M17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 C 0.3 R 0.23 M 0.14 C Shift Assignments>> C :: 178.947 CA :: 56.207 CB :: 29.224 CG :: 31.445 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 :: 8.207 HA :: 4.410 HB2 :: 2.260 HB3 :: 1.972 HG2 :: 2.905 HG3 :: 2.648 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 116.928 Ave N Shift Values>> N :: 120.1(3.88) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.39 G 0.14 K 0.05 C Shift Assignments>> C :: 178.614 CA :: 60.484 CB :: 29.615 CG :: 28.498 CD :: 43.463 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 :: 8.173 HA :: 4.023 HB2 :: 2.030 HB3 :: 2.030 HG2 :: 1.871 HG3 :: 1.624 HD2 :: 3.264 HD3 :: 3.187 HE :: 7.445 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 :: 120.382 NE :: 120.695 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.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 177.813 CA :: 67.339 CB :: 31.493 CG1 :: 23.214 CG2 :: 23.365 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 :: 7.943 HA :: 3.640 HB :: 2.645 HG11 :: 0.920 HG12 :: 0.920 HG13 :: 0.920 HG21 :: 1.189 HG22 :: 1.189 HG23 :: 1.189 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 :: 119.857 Ave N Shift Values>> N :: 121.02(4.96) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> C :: 179.450 CA :: 67.263 CB :: 31.320 CG1 :: 21.769 CG2 :: 22.925 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 :: 7.993 HA :: 3.353 HB :: 2.402 HG11 :: 0.917 HG12 :: 0.917 HG13 :: 0.917 HG21 :: 1.180 HG22 :: 1.180 HG23 :: 1.180 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 :: 117.777 Ave N Shift Values>> N :: 121.02(4.96) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.266 CA :: 60.915 CB :: 64.055 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.635 HA :: 4.320 HB2 :: 4.065 HB3 :: 3.963 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 :: 116.396 Ave N Shift Values>> N :: 116.3(3.95) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 I 0.2 K 0.05 M 0.03 HN Overlap>> 1.R76 1.R76 C Shift Assignments>> C :: 179.828 CA :: 59.468 CB :: 30.007 CG :: 36.496 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 :: 8.923 HA :: 3.928 HB2 :: 2.193 HB3 :: 2.028 HG2 :: 2.642 HG3 :: 2.317 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 :: 119.959 Ave N Shift Values>> N :: 120.68(3.68) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 K 0.2 M 0.07 I 0.03 R 0.01 C Shift Assignments>> C :: 177.824 CA :: 56.903 CB :: 29.521 CG :: 35.264 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 :: 8.178 HA :: 4.369 HB2 :: 2.034 HB3 :: 1.631 HG2 :: 2.540 HG3 :: 1.972 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 :: 113.575 Ave N Shift Values>> N :: 120.68(3.68) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.89 T 0.1 C Shift Assignments>> C :: 175.801 CA :: 59.678 CB :: 65.759 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.052 HA :: 4.398 HB2 :: 3.972 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 :: 111.200 Ave N Shift Values>> N :: 116.3(3.95) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 173.482 CA :: 46.082 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.898 HA2 :: 4.154 HA3 :: 3.828 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.579 Ave N Shift Values>> N :: 109.91(4.29) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 175.081 CA :: 59.870 CB :: 38.722 CG1 :: 27.289 CG2 :: 17.489 CD1 :: 12.536 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 :: 7.863 HA :: 4.087 HB :: 1.745 HG12 :: 1.433 HG13 :: 1.120 HG21 :: 0.942 HG22 :: 0.942 HG23 :: 0.942 HD11 :: 0.896 HD12 :: 0.896 HD13 :: 0.896 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 :: 123.220 Ave N Shift Values>> N :: 121.6(4.72) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.21 C 0.02 C Shift Assignments>> C :: 178.274 CA :: 52.578 CB :: 18.834 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.578 HA :: 4.034 HB1 :: 1.427 HB2 :: 1.427 HB3 :: 1.427 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.616 Ave N Shift Values>> N :: 123.23(3.7) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.35 R 0.09 G 0.02 C Shift Assignments>> C :: 179.853 CA :: 58.712 CB :: 42.482 CG :: 27.239 CD1 :: 24.904 CD2 :: 24.706 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 :: 8.476 HA :: 3.857 HB2 :: 1.644 HB3 :: 1.615 HG :: 1.626 HD11 :: 0.896 HD12 :: 0.896 HD13 :: 0.896 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 :: 123.493 Ave N Shift Values>> N :: 121.98(4.07) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.32 I 0.2 K 0.09 M 0.01 C Shift Assignments>> C :: 177.244 CA :: 58.801 CB :: 28.639 CG :: 36.334 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.169 HA :: 4.038 HB2 :: 2.013 HB3 :: 2.013 HG2 :: 2.293 HG3 :: 2.293 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 :: 115.123 Ave N Shift Values>> N :: 120.68(3.68) 1.E30 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 M 0.06 I 0.05 C Shift Assignments>> C :: 176.620 CA :: 56.065 CB :: 29.764 CG :: 36.556 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 :: 7.830 HA :: 4.294 HB2 :: 2.230 HB3 :: 2.027 HG2 :: 2.235 HG3 :: 2.235 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.900 Ave N Shift Values>> N :: 120.68(3.68) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.35 A 0.02 R 0.01 C Shift Assignments>> C :: 176.036 CA :: 53.688 CB :: 40.918 CG :: 25.899 CD1 :: 23.994 CD2 :: 26.459 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 :: 7.361 HA :: 4.429 HB2 :: 1.984 HB3 :: 1.256 HG :: 1.733 HD11 :: 0.775 HD12 :: 0.775 HD13 :: 0.775 HD21 :: 0.857 HD22 :: 0.857 HD23 :: 0.857 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 :: 122.759 Ave N Shift Values>> N :: 121.98(4.07) 1.T32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 176.032 CA :: 60.357 CB :: 70.744 CG2 :: 21.785 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 :: 7.956 HA :: 4.463 HB :: 4.463 HG21 :: 1.148 HG22 :: 1.148 HG23 :: 1.148 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.027 Ave N Shift Values>> N :: 115.7(5.05) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 C 0.19 K 0.15 L 0.13 D 0.1 I 0.07 R 0.02 N 0.01 C Shift Assignments>> C :: 176.482 CA :: 57.703 CB :: 40.667 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 :: 8.720 HA :: 4.242 HB2 :: 2.567 HB3 :: 2.567 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 :: 120.663 Ave N Shift Values>> N :: 120.73(4.2) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.19 N 0.12 C 0.12 K 0.11 F 0.08 R 0.02 C Shift Assignments>> C :: 176.311 CA :: 54.093 CB :: 41.034 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 :: 7.928 HA :: 4.603 HB2 :: 2.755 HB3 :: 2.488 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 :: 113.242 Ave N Shift Values>> N :: 120.73(4.2) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.773 CA :: 61.076 CB :: 63.292 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.894 HA :: 4.116 HB2 :: 3.879 HB3 :: 3.879 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.538 Ave N Shift Values>> N :: 116.3(3.95) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.26 L 0.13 C 0.13 K 0.04 F 0.04 R 0.01 C Shift Assignments>> C :: 175.585 CA :: 51.632 CB :: 40.965 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 :: 8.720 HA :: 4.918 HB2 :: 2.841 HB3 :: 2.558 HD21 :: 6.793 HD22 :: 7.482 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 :: 123.964 ND2 :: 112.703 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>> F 0.65 C 0.34 C Shift Assignments>> C :: 177.265 CA :: 62.032 CB :: 37.831 CD1 :: 130.925 CD2 :: 130.925 CE1 :: 130.679 CE2 :: 130.679 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 :: 7.513 HA :: 4.317 HB2 :: 2.959 HB3 :: 2.907 HD1 :: 7.326 HD2 :: 7.326 HE1 :: 7.051 HE2 :: 7.051 HZ :: 7.460 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 :: 123.731 Ave N Shift Values>> N :: 120.69(4.18) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.33 I 0.04 C 0.02 C Shift Assignments>> C :: 181.969 CA :: 55.216 CB :: 17.874 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.019 HA :: 4.456 HB1 :: 1.535 HB2 :: 1.535 HB3 :: 1.535 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.498 Ave N Shift Values>> N :: 123.23(3.7) 1.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 C 0.2 D 0.17 L 0.14 K 0.08 N 0.05 I 0.04 R 0.01 C Shift Assignments>> C :: 178.045 CA :: 56.693 CB :: 40.228 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 :: 8.435 HA :: 4.438 HB2 :: 2.825 HB3 :: 2.825 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 :: 120.612 Ave N Shift Values>> N :: 120.73(4.2) 1.M40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 M 0.36 E 0.16 K 0.08 C Shift Assignments>> C :: 176.114 CA :: 56.569 CB :: 33.922 CG :: 31.526 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 :: 7.859 HA :: 4.370 HB2 :: 2.332 HB3 :: 2.296 HG2 :: 2.701 HG3 :: 2.619 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 :: 117.033 Ave N Shift Values>> N :: 120.1(3.88) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.844 CA :: 45.429 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.864 HA2 :: 4.283 HA3 :: 3.735 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.144 Ave N Shift Values>> N :: 109.91(4.29) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 HN Overlap>> 1.V75 1.V75 C Shift Assignments>> C :: 174.143 CA :: 61.923 CB :: 36.362 CG1 :: 28.503 CG2 :: 17.162 CD1 :: 12.534 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 :: 7.716 HA :: 3.924 HB :: 1.782 HG12 :: 1.502 HG13 :: 1.198 HG21 :: 0.757 HG22 :: 0.757 HG23 :: 0.757 HD11 :: 0.772 HD12 :: 0.772 HD13 :: 0.772 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 :: 121.518 Ave N Shift Values>> N :: 121.6(4.72) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.24 C 0.13 R 0.09 N 0.08 K 0.07 G 0.03 F 0.03 C Shift Assignments>> C :: 176.408 CA :: 51.908 CB :: 42.343 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 :: 7.837 HA :: 4.611 HB2 :: 3.136 HB3 :: 2.634 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 :: 127.344 Ave N Shift Values>> N :: 120.73(4.2) 1.PNS44 Overall Status: Residue type PNS not supported. 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.39 R 0.03 C Shift Assignments>> C :: 178.716 CA :: 58.330 CB :: 41.318 CG :: 27.440 CD1 :: 24.333 CD2 :: 24.333 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 :: 7.870 HA :: 4.233 HB2 :: 1.805 HB3 :: 1.716 HG :: 1.608 HD11 :: 0.896 HD12 :: 0.896 HD13 :: 0.896 HD21 :: 0.896 HD22 :: 0.896 HD23 :: 0.896 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 :: 124.363 Ave N Shift Values>> N :: 121.98(4.07) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.531 CA :: 61.354 CB :: 62.632 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.589 HA :: 4.225 HB2 :: 3.858 HB3 :: 3.858 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.870 Ave N Shift Values>> N :: 116.3(3.95) 1.S47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.262 CA :: 62.236 CB :: 63.043 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.433 HA :: 3.774 HB2 :: 3.647 HB3 :: 3.533 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 :: 114.250 Ave N Shift Values>> N :: 116.3(3.95) 1.M48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.38 K 0.06 E 0.02 R 0.01 C Shift Assignments>> C :: 178.990 CA :: 58.846 CB :: 31.846 CG :: 32.027 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 :: 7.530 HA :: 4.206 HB2 :: 2.726 HB3 :: 2.607 HG2 :: 2.359 HG3 :: 2.304 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 :: 122.050 Ave N Shift Values>> N :: 120.1(3.88) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> C :: 178.756 CA :: 66.637 CB :: 31.931 CG1 :: 21.263 CG2 :: 22.232 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 :: 7.968 HA :: 3.618 HB :: 2.084 HG11 :: 0.822 HG12 :: 0.822 HG13 :: 0.822 HG21 :: 1.032 HG22 :: 1.032 HG23 :: 1.032 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 :: 122.594 Ave N Shift Values>> N :: 121.02(4.96) 1.I50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 C Shift Assignments>> C :: 176.718 CA :: 66.468 CB :: 37.445 CG1 :: 31.505 CG2 :: 18.313 CD1 :: 13.878 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 :: 8.380 HA :: 2.962 HB :: 1.531 HG12 :: 1.680 HG13 :: 0.434 HG21 :: 0.005 HG22 :: 0.005 HG23 :: 0.005 HD11 :: 0.610 HD12 :: 0.610 HD13 :: 0.610 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 :: 120.414 Ave N Shift Values>> N :: 121.6(4.72) 1.G51 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 :: 176.303 CA :: 47.409 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.991 HA2 :: 3.993 HA3 :: 3.394 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.224 Ave N Shift Values>> N :: 109.91(4.29) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.519 CA :: 62.142 CB :: 62.394 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.149 HA :: 4.344 HB2 :: 4.052 HB3 :: 3.991 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.630 Ave N Shift Values>> N :: 116.3(3.95) 1.R53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 G 0.15 K 0.05 C Shift Assignments>> C :: 180.391 CA :: 60.343 CB :: 30.538 CG :: 27.662 CD :: 43.680 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 :: 8.345 HA :: 4.130 HB2 :: 1.922 HB3 :: 1.894 HG2 :: 2.068 HG3 :: 1.626 HD2 :: 3.279 HD3 :: 2.874 HE :: 7.435 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.106 NE :: 120.106 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.F54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.92 F 0.07 C Shift Assignments>> C :: 177.305 CA :: 57.419 CB :: 36.986 CD1 :: 128.277 CD2 :: 128.277 CE1 :: 130.490 CE2 :: 130.490 CZ :: 129.033 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 :: 8.806 HA :: 4.448 HB2 :: 3.734 HB3 :: 3.096 HD1 :: 6.926 HD2 :: 6.926 HE1 :: 7.227 HE2 :: 7.227 HZ :: 6.812 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 :: 118.855 Ave N Shift Values>> N :: 120.69(4.18) 1.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.37 K 0.13 G 0.1 C Shift Assignments>> C :: 178.650 CA :: 59.281 CB :: 31.600 CG :: 28.317 CD :: 43.591 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 :: 7.643 HA :: 4.560 HB2 :: 1.985 HB3 :: 1.985 HG2 :: 1.890 HG3 :: 1.659 HD2 :: 3.296 HD3 :: 3.296 HE :: 7.227 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 116.756 NE :: 122.014 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.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 I 0.1 K 0.08 M 0.07 C Shift Assignments>> C :: 177.643 CA :: 58.538 CB :: 30.183 CG :: 35.956 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 :: 8.983 HA :: 4.181 HB2 :: 2.070 HB3 :: 2.070 HG2 :: 2.436 HG3 :: 2.366 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 :: 117.088 Ave N Shift Values>> N :: 120.68(3.68) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 D 0.21 C 0.18 L 0.15 K 0.09 N 0.06 I 0.03 R 0.01 C Shift Assignments>> C :: 178.276 CA :: 56.219 CB :: 40.323 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 :: 8.588 HA :: 4.712 HB2 :: 3.000 HB3 :: 2.758 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 :: 117.926 Ave N Shift Values>> N :: 120.73(4.2) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.3 R 0.19 A 0.04 G 0.02 K 0.01 C Shift Assignments>> C :: 177.637 CA :: 54.439 CB :: 42.271 CG :: 27.320 CD1 :: 23.065 CD2 :: 26.873 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 :: 7.242 HA :: 4.531 HB2 :: 2.493 HB3 :: 1.458 HG :: 1.716 HD11 :: 0.818 HD12 :: 0.818 HD13 :: 0.818 HD21 :: 0.907 HD22 :: 0.907 HD23 :: 0.907 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 :: 113.356 Ave N Shift Values>> N :: 121.98(4.07) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 C 0.18 L 0.03 C Shift Assignments>> C :: 174.735 CA :: 47.038 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.951 HA2 :: 3.931 HA3 :: 3.839 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.441 Ave N Shift Values>> N :: 109.91(4.29) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.32 A 0.07 G 0.03 R 0.01 C Shift Assignments>> C :: 176.001 CA :: 54.224 CB :: 42.294 CG :: 24.605 CD1 :: 25.878 CD2 :: 23.081 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 :: 8.076 HA :: 4.256 HB2 :: 1.375 HB3 :: 0.930 HG :: 1.476 HD11 :: 0.447 HD12 :: 0.447 HD13 :: 0.447 HD21 :: 0.617 HD22 :: 0.617 HD23 :: 0.617 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.714 Ave N Shift Values>> N :: 121.98(4.07) 1.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 D 0.32 C 0.13 L 0.09 F 0.07 K 0.02 C Shift Assignments>> C :: 175.364 CA :: 52.953 CB :: 40.012 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 :: 8.601 HA :: 4.703 HB2 :: 2.823 HB3 :: 2.491 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 :: 123.399 Ave N Shift Values>> N :: 120.73(4.2) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.22 K 0.07 A 0.05 G 0.04 C Shift Assignments>> C :: 177.333 CA :: 53.949 CB :: 42.677 CD1 :: 26.174 CD2 :: 23.085 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 :: 7.820 HA :: 4.377 HB2 :: 1.419 HB3 :: 1.362 HD11 :: 0.421 HD12 :: 0.421 HD13 :: 0.421 HD21 :: 0.506 HD22 :: 0.506 HD23 :: 0.506 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 :: 123.649 Ave N Shift Values>> N :: 121.98(4.07) 1.G63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 C Shift Assignments>> C :: 177.337 CA :: 44.660 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.582 HA2 :: 4.284 HA3 :: 4.136 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.557 Ave N Shift Values>> N :: 109.91(4.29) 1.P64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.89 C 0.1 C Shift Assignments>> C :: 177.620 CA :: 64.568 CB :: 32.039 CG :: 27.259 CD :: 49.766 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 :: 4.372 HB2 :: 2.304 HB3 :: 2.013 HG2 :: 2.087 HG3 :: 2.036 HD2 :: 3.798 HD3 :: 3.673 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.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.37 K 0.14 I 0.05 M 0.04 C Shift Assignments>> C :: 176.074 CA :: 56.056 CB :: 29.228 CG :: 36.098 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 :: 8.748 HA :: 4.350 HB2 :: 2.133 HB3 :: 1.915 HG2 :: 2.238 HG3 :: 2.238 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 :: 117.178 Ave N Shift Values>> N :: 120.68(3.68) 1.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 176.611 CA :: 59.372 CB :: 39.776 CD1 :: 131.829 CD2 :: 131.829 CE1 :: 130.252 CE2 :: 130.252 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 :: 7.442 HA :: 4.222 HB2 :: 3.118 HB3 :: 2.698 HD1 :: 7.020 HD2 :: 7.020 HE1 :: 6.762 HE2 :: 6.762 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 :: 121.922 Ave N Shift Values>> N :: 120.69(4.18) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.898 CA :: 55.788 CB :: 63.751 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.122 HA :: 4.187 HB2 :: 3.675 HB3 :: 3.417 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 :: 123.246 Ave N Shift Values>> N :: 116.3(3.95) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.4 R 0.02 C Shift Assignments>> C :: 175.612 CA :: 58.131 CB :: 41.278 CG :: 26.349 CD1 :: 24.279 CD2 :: 25.497 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 :: 8.499 HA :: 3.589 HB2 :: 1.362 HB3 :: 1.033 HG :: 1.152 HD11 :: 0.253 HD12 :: 0.253 HD13 :: 0.253 HD21 :: 0.519 HD22 :: 0.519 HD23 :: 0.519 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 128.968 Ave N Shift Values>> N :: 121.98(4.07) 1.F69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 C 0.44 C Shift Assignments>> C :: 175.393 CA :: 57.879 CB :: 38.951 CD1 :: 130.417 CD2 :: 130.417 CE1 :: 130.395 CE2 :: 130.395 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 :: 7.768 HA :: 4.380 HB2 :: 2.966 HB3 :: 2.841 HD1 :: 7.043 HD2 :: 7.043 HE1 :: 7.134 HE2 :: 7.134 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 :: 111.826 Ave N Shift Values>> N :: 120.69(4.18) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 176.238 CA :: 61.680 CB :: 39.461 CG1 :: 27.041 CG2 :: 16.981 CD1 :: 11.928 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 :: 6.958 HA :: 3.875 HB :: 1.526 HG12 :: 1.179 HG13 :: 0.838 HG21 :: 0.691 HG22 :: 0.691 HG23 :: 0.691 HD11 :: 0.671 HD12 :: 0.671 HD13 :: 0.671 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.724 Ave N Shift Values>> N :: 121.6(4.72) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 L 0.19 R 0.16 F 0.14 C 0.13 D 0.08 I 0.01 C Shift Assignments>> C :: 177.034 CA :: 57.255 CB :: 42.073 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 :: 8.205 HA :: 4.395 HB2 :: 2.463 HB3 :: 2.110 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 :: 118.281 Ave N Shift Values>> N :: 120.73(4.2) 1.C72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.22 K 0.22 R 0.2 C 0.19 M 0.07 I 0.03 L 0.02 V 0.01 C Shift Assignments>> C :: 173.102 CA :: 56.672 CB :: 29.479 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.744 HA :: 4.709 HB2 :: 2.862 HB3 :: 2.862 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 :: 117.043 Ave N Shift Values>> N :: 119.95(4.79) 1.T73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 175.946 CA :: 64.353 CB :: 69.739 CG2 :: 22.685 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 :: 8.375 HA :: 4.352 HB :: 4.347 HG21 :: 1.192 HG22 :: 1.192 HG23 :: 1.192 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 :: 110.103 Ave N Shift Values>> N :: 115.7(5.05) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 A 0.12 T 0.11 C Shift Assignments>> C :: 175.135 CA :: 57.857 CB :: 74.069 CG2 :: 21.503 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 :: 7.096 HA :: 5.029 HB :: 4.365 HG21 :: 1.092 HG22 :: 1.092 HG23 :: 1.092 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 :: 107.673 Ave N Shift Values>> N :: 115.7(5.05) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 HN Overlap>> 1.I42 1.I42 C Shift Assignments>> C :: 177.888 CA :: 67.123 CB :: 31.283 CG1 :: 24.594 CG2 :: 21.553 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 :: 7.636 HA :: 3.557 HB :: 2.457 HG11 :: 0.734 HG12 :: 0.734 HG13 :: 0.734 HG21 :: 0.920 HG22 :: 0.920 HG23 :: 0.920 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 :: 121.502 Ave N Shift Values>> N :: 121.02(4.96) 1.R76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.39 K 0.11 G 0.09 HN Overlap>> 1.E22 1.N10 1.E22 1.N10 C Shift Assignments>> C :: 177.120 CA :: 59.104 CB :: 31.223 CG :: 26.033 CD :: 43.519 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 :: 8.873 HA :: 3.813 HB2 :: 1.888 HB3 :: 1.783 HG2 :: 1.749 HG3 :: 1.505 HD2 :: 3.312 HD3 :: 3.070 HE :: 7.376 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 :: 119.912 NE :: 121.157 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.A77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.42 C 0.03 I 0.02 V 0.01 C Shift Assignments>> C :: 181.145 CA :: 54.997 CB :: 18.946 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.809 HA :: 4.323 HB1 :: 1.725 HB2 :: 1.725 HB3 :: 1.725 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.929 Ave N Shift Values>> N :: 123.23(3.7) 1.L78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 L 0.35 R 0.21 K 0.03 G 0.01 C Shift Assignments>> C :: 178.036 CA :: 58.394 CB :: 42.110 CG :: 27.454 CD1 :: 27.127 CD2 :: 24.161 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 :: 8.318 HA :: 4.684 HB2 :: 2.584 HB3 :: 1.708 HG :: 1.581 HD11 :: 1.087 HD12 :: 1.087 HD13 :: 1.087 HD21 :: 1.117 HD22 :: 1.117 HD23 :: 1.117 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 :: 121.210 Ave N Shift Values>> N :: 121.98(4.07) 1.K79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.33 K 0.18 G 0.01 C Shift Assignments>> C :: 178.108 CA :: 61.212 CB :: 32.778 CG :: 26.639 CD :: 30.489 CE :: 42.062 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 :: 8.698 HA :: 3.766 HB2 :: 2.016 HB3 :: 1.804 HG2 :: 1.816 HG3 :: 1.190 HD2 :: 1.644 HD3 :: 1.644 HE2 :: 2.849 HE3 :: 2.777 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 :: 119.577 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.32 C 0.22 D 0.11 L 0.11 I 0.08 K 0.08 N 0.02 C Shift Assignments>> C :: 179.276 CA :: 57.475 CB :: 40.151 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 :: 8.708 HA :: 4.365 HB2 :: 2.782 HB3 :: 2.670 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 :: 118.180 Ave N Shift Values>> N :: 120.73(4.2) 1.F81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.3 C Shift Assignments>> C :: 177.607 CA :: 60.894 CB :: 40.241 CD1 :: 130.934 CD2 :: 130.934 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 :: 8.274 HA :: 4.286 HB2 :: 3.394 HB3 :: 3.394 HD1 :: 7.171 HD2 :: 7.171 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 :: 121.598 Ave N Shift Values>> N :: 120.69(4.18) 1.M82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.4 A 0.08 C Shift Assignments>> C :: 177.849 CA :: 56.934 CB :: 32.214 CG :: 33.761 CE :: 18.116 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 :: 8.337 HA :: 4.095 HB2 :: 2.261 HB3 :: 1.682 HG2 :: 2.783 HG3 :: 2.490 HE1 :: 1.458 HE2 :: 1.458 HE3 :: 1.458 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 116.622 Ave N Shift Values>> N :: 120.1(3.88) 1.L83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.33 R 0.1 G 0.03 A 0.02 C Shift Assignments>> C :: 178.826 CA :: 56.368 CB :: 42.619 CG :: 26.834 CD1 :: 22.460 CD2 :: 25.206 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 :: 8.502 HA :: 4.223 HB2 :: 1.893 HB3 :: 1.523 HG :: 1.756 HD11 :: 0.814 HD12 :: 0.814 HD13 :: 0.814 HD21 :: 0.846 HD22 :: 0.846 HD23 :: 0.846 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 :: 118.175 Ave N Shift Values>> N :: 121.98(4.07) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 173.891 CA :: 45.697 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.707 HA2 :: 3.910 HA3 :: 3.910 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.162 Ave N Shift Values>> N :: 109.91(4.29) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.071 CA :: 58.356 CB :: 64.074 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.133 HA :: 4.410 HB2 :: 3.831 HB3 :: 3.776 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 :: 114.691 Ave N Shift Values>> N :: 116.3(3.95) 1.G86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.835 CA :: 45.393 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.404 HA2 :: 3.945 HA3 :: 3.945 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.731 Ave N Shift Values>> N :: 109.91(4.29) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.22 K 0.15 C 0.11 N 0.08 F 0.08 R 0.05 C Shift Assignments>> C :: 175.861 CA :: 54.308 CB :: 41.405 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 :: 8.219 HA :: 4.606 HB2 :: 2.681 HB3 :: 2.578 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 :: 120.512 Ave N Shift Values>> N :: 120.73(4.2) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.19 C 0.02 C Shift Assignments>> C :: 177.138 CA :: 52.479 CB :: 19.420 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.273 HA :: 4.341 HB1 :: 1.381 HB2 :: 1.381 HB3 :: 1.381 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.698 Ave N Shift Values>> N :: 123.23(3.7) 1.G89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.06 C Shift Assignments>> CA :: 46.165 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.987 HA2 :: 3.728 HA3 :: 3.728 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.352 Ave N Shift Values>> N :: 109.91(4.29) ########################################################################### Overall Results: #Consistent: 88 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 88 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 88 #Suspicious: 0 C Shift Results: #Consistent: 362 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 578 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 92 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0