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.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G3 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.T5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S22 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.W27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.45 C Shift Assignments>> C :: 175.833 CA :: 56.900 CB :: 29.375 CD1 :: 127.902 CE3 :: 120.824 CZ2 :: 114.626 CZ3 :: 120.957 CH2 :: 124.646 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.831 HA :: 4.643 HB2 :: 3.153 HB3 :: 3.286 HD1 :: 7.313 HE3 :: 7.565 HZ2 :: 7.433 HZ3 :: 7.080 HH2 :: 7.157 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 118.681 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.22 K 0.11 F 0.1 N 0.08 Y 0.08 C 0.05 R 0.01 C Shift Assignments>> C :: 175.821 CA :: 54.622 CB :: 41.150 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.111 HA :: 4.574 HB3 :: 2.538 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.178 Ave N Shift Values>> N :: 120.65(3.86) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 175.817 CA :: 61.638 CB :: 39.034 CG1 :: 27.500 CG2 :: 17.411 CD1 :: 13.097 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.820 HA :: 4.156 HB :: 1.863 HG12 :: 1.153 HG13 :: 1.471 HG21 :: 0.908 HG22 :: 0.908 HG23 :: 0.908 HD11 :: 0.837 HD12 :: 0.837 HD13 :: 0.837 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.177 Ave N Shift Values>> N :: 121.46(4.28) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 176.102 CA :: 62.055 CB :: 32.764 CG1 :: 21.141 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.203 HA :: 4.160 HB :: 0.931 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.844 Ave N Shift Values>> N :: 121.14(4.54) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 174.919 CA :: 62.605 CB :: 32.825 CG1 :: 21.197 CG2 :: 20.745 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.163 HA :: 4.138 HB :: 2.048 HG11 :: 0.930 HG12 :: 0.930 HG13 :: 0.930 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.813 Ave N Shift Values>> N :: 121.14(4.54) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.22 K 0.1 N 0.1 F 0.09 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 174.408 CA :: 54.389 CB :: 41.155 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.154 HA :: 4.468 HB2 :: 2.543 HB3 :: 2.546 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.074 Ave N Shift Values>> N :: 120.65(3.86) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.34 L 0.12 C 0.06 F 0.05 Y 0.04 K 0.01 HN Overlap>> 1.I36 1.I36 C Shift Assignments>> C :: 174.643 CA :: 52.326 CB :: 40.384 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.901 HA :: 4.762 HB2 :: 2.211 HB3 :: 2.376 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.983 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.16 E 0.13 R 0.13 H 0.11 Q 0.07 K 0.07 M 0.05 V 0.04 I 0.02 C Shift Assignments>> C :: 176.756 CA :: 58.800 CB :: 30.773 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.503 HA :: 4.286 HB2 :: 2.158 HB3 :: 3.520 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.612 Ave N Shift Values>> N :: 120.17(4.64) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.15 C 0.02 L 0.01 C Shift Assignments>> C :: 177.706 CA :: 53.643 CB :: 19.411 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.493 HA :: 4.165 HB1 :: 1.489 HB2 :: 1.489 HB3 :: 1.489 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.181 Ave N Shift Values>> N :: 123.23(3.54) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 HN Overlap>> 1.N33 1.N33 C Shift Assignments>> C :: 176.208 CA :: 64.532 CB :: 39.092 CG1 :: 28.199 CG2 :: 16.673 CD1 :: 12.845 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.956 HA :: 3.796 HB :: 1.633 HG12 :: 0.250 HG13 :: 1.090 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 HD11 :: -0.128 HD12 :: -0.128 HD13 :: -0.128 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.079 Ave N Shift Values>> N :: 121.46(4.28) 1.C37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.15 V 0.13 M 0.1 Q 0.09 W 0.07 R 0.07 H 0.05 E 0.04 C Shift Assignments>> C :: 175.747 CA :: 59.181 CB :: 32.878 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.818 HA :: 5.024 HB2 :: 3.354 HB3 :: 3.356 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.456 Ave N Shift Values>> N :: 120.17(4.64) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 L 0.16 R 0.11 K 0.08 G 0.08 C Shift Assignments>> C :: 175.539 CA :: 59.784 CB :: 26.594 CG :: 27.692 CD :: 43.145 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.511 HA :: 4.005 HB2 :: 2.093 HB3 :: 2.328 HG2 :: 1.463 HG3 :: 1.524 HD3 :: 3.146 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.125 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.N39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 C 0.13 D 0.11 G 0.06 F 0.02 L 0.02 Y 0.01 C Shift Assignments>> C :: 175.537 CA :: 49.022 CB :: 39.015 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.720 HA :: 5.012 HB2 :: 2.920 HB3 :: 3.397 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 121.377 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.34 C 0.33 H 0.31 C Shift Assignments>> C :: 177.722 CA :: 58.872 CB :: 30.720 CD2 :: 119.818 CE1 :: 138.206 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.226 HA :: 4.499 HB2 :: 3.034 HB3 :: 3.152 HD2 :: 7.100 HE1 :: 7.753 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 122.235 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> CA :: 61.488 CB :: 38.971 CG1 :: 27.796 CG2 :: 18.722 CD1 :: 13.119 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.991 HA :: 3.400 HB :: 1.170 HG12 :: 0.846 HG13 :: 1.116 HG21 :: 0.587 HG22 :: 0.587 HG23 :: 0.587 HD11 :: 0.204 HD12 :: 0.204 HD13 :: 0.204 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.643 Ave N Shift Values>> N :: 121.46(4.28) 1.M42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.35 C 0.3 Q 0.25 K 0.06 E 0.01 C Shift Assignments>> C :: 177.236 CA :: 54.795 CB :: 31.357 CG :: 33.047 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.268 HB2 :: 2.142 HB3 :: 2.202 HG2 :: 1.742 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.14 D 0.12 R 0.07 C 0.04 N 0.02 F 0.01 C Shift Assignments>> C :: 176.770 CA :: 50.103 CB :: 43.285 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.854 HA :: 5.013 HB2 :: 2.811 HB3 :: 3.024 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.143 Ave N Shift Values>> N :: 120.65(3.86) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.25 R 0.1 G 0.07 A 0.01 C Shift Assignments>> C :: 177.049 CA :: 55.431 CB :: 43.355 CG :: 26.945 CD1 :: 25.663 CD2 :: 23.389 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.484 HA :: 4.346 HB2 :: 1.436 HB3 :: 1.576 HG :: 1.844 HD11 :: 0.864 HD12 :: 0.864 HD13 :: 0.864 HD21 :: 0.965 HD22 :: 0.965 HD23 :: 0.965 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.501 Ave N Shift Values>> N :: 121.86(3.9) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 R 0.13 K 0.12 W 0.12 M 0.12 H 0.11 E 0.1 Q 0.05 V 0.03 C Shift Assignments>> C :: 175.247 CA :: 57.831 CB :: 31.644 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.151 HA :: 3.846 HB2 :: 2.111 HB3 :: 3.376 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.790 Ave N Shift Values>> N :: 120.17(4.64) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 176.615 CA :: 63.906 CB :: 39.034 CG1 :: 27.641 CG2 :: 18.303 CD1 :: 14.129 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 6.626 HA :: 3.935 HB :: 1.810 HG12 :: 1.265 HG13 :: 1.557 HG21 :: 1.044 HG22 :: 1.044 HG23 :: 1.044 HD11 :: 0.996 HD12 :: 0.996 HD13 :: 0.996 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.790 Ave N Shift Values>> N :: 121.46(4.28) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.32 I 0.14 M 0.03 K 0.01 C Shift Assignments>> C :: 179.075 CA :: 59.781 CB :: 30.464 CG :: 36.835 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.642 HA :: 4.154 HB2 :: 1.969 HB3 :: 2.033 HG2 :: 2.143 HG3 :: 2.257 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.451 Ave N Shift Values>> N :: 120.67(3.48) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 V 0.24 C 0.19 P 0.15 W 0.02 C Shift Assignments>> C :: 178.290 CA :: 64.978 CB :: 29.652 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.676 HA :: 3.988 HB2 :: 2.923 HB3 :: 2.973 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.445 Ave N Shift Values>> N :: 120.17(4.64) 1.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.25 K 0.25 E 0.08 R 0.03 I 0.02 M 0.01 C Shift Assignments>> C :: 177.428 CA :: 58.872 CB :: 28.828 CG :: 34.024 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.419 HA :: 3.892 HB2 :: 1.938 HB3 :: 2.022 HG2 :: 2.254 HG3 :: 2.368 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.736 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 M 0.18 C 0.02 C Shift Assignments>> C :: 178.087 CA :: 53.522 CB :: 19.017 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.335 HA :: 4.277 HB1 :: 1.487 HB2 :: 1.487 HB3 :: 1.487 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.578 Ave N Shift Values>> N :: 123.23(3.54) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.2 C 0.07 F 0.06 Y 0.05 L 0.05 C Shift Assignments>> C :: 175.372 CA :: 52.658 CB :: 39.109 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.617 HA :: 4.818 HB2 :: 2.710 HB3 :: 2.917 HD21 :: 7.634 HD22 :: 6.916 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.209 ND2 :: 113.293 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.27 K 0.26 E 0.07 R 0.05 M 0.02 I 0.01 C Shift Assignments>> C :: 176.218 CA :: 57.310 CB :: 28.650 CG :: 33.954 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.116 HA :: 4.212 HB2 :: 2.087 HB3 :: 2.200 HG2 :: 2.396 HG3 :: 2.422 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.078 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.22 C 0.01 C Shift Assignments>> C :: 177.964 CA :: 53.440 CB :: 18.652 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.345 HA :: 4.318 HB1 :: 1.438 HB2 :: 1.438 HB3 :: 1.438 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.298 Ave N Shift Values>> N :: 123.23(3.54) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.747 CA :: 58.197 CB :: 63.906 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.011 HA :: 4.454 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.232 Ave N Shift Values>> N :: 116.28(3.52) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.17 C 0.01 C Shift Assignments>> C :: 178.091 CA :: 53.006 CB :: 18.756 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.323 HA :: 4.183 HB1 :: 1.181 HB2 :: 1.181 HB3 :: 1.181 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.573 Ave N Shift Values>> N :: 123.23(3.54) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 175.346 CA :: 61.903 CB :: 69.903 CG2 :: 21.789 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.071 HA :: 4.495 HB :: 4.379 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 111.006 Ave N Shift Values>> N :: 115.42(4.75) 1.S57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.131 CA :: 59.795 CB :: 63.833 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.328 HA :: 4.524 HB2 :: 3.882 HB3 :: 3.964 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.037 Ave N Shift Values>> N :: 116.28(3.52) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.36 M 0.09 K 0.05 Q 0.04 I 0.03 HN Overlap>> 1.Y98 1.Y98 C Shift Assignments>> C :: 176.394 CA :: 56.995 CB :: 30.310 CG :: 36.459 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.368 HA :: 4.314 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.505 Ave N Shift Values>> N :: 120.67(3.48) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.35 K 0.06 M 0.06 I 0.04 Q 0.03 C Shift Assignments>> C :: 175.079 CA :: 56.480 CB :: 29.931 CG :: 36.579 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.074 HA :: 4.291 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.409 Ave N Shift Values>> N :: 120.67(3.48) 1.C60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 I 0.18 W 0.15 K 0.11 E 0.09 Q 0.08 H 0.07 R 0.06 V 0.01 M 0.01 C Shift Assignments>> C :: 174.423 CA :: 59.809 CB :: 28.670 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.340 HA :: 4.288 HB2 :: 3.211 HB3 :: 3.310 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.937 Ave N Shift Values>> N :: 120.17(4.64) 1.T61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 175.561 CA :: 60.817 CB :: 71.654 CG2 :: 21.457 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.497 HA :: 4.891 HB :: 4.399 HG21 :: 1.145 HG22 :: 1.145 HG23 :: 1.145 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.442 Ave N Shift Values>> N :: 115.42(4.75) 1.V62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 174.368 CA :: 62.942 CB :: 33.897 CG1 :: 23.399 CG2 :: 21.468 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.862 HA :: 4.335 HB :: 1.897 HG11 :: 0.915 HG12 :: 0.915 HG13 :: 0.915 HG21 :: 0.387 HG22 :: 0.387 HG23 :: 0.387 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.637 Ave N Shift Values>> N :: 121.14(4.54) 1.A63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.19 K 0.09 A 0.08 P 0.08 C Shift Assignments>> C :: 174.520 CA :: 50.772 CB :: 23.975 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.247 HA :: 5.286 HB1 :: 1.904 HB2 :: 1.904 HB3 :: 1.904 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.540 Ave N Shift Values>> N :: 123.23(3.54) 1.W64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 W 0.43 C Shift Assignments>> C :: 177.182 CA :: 56.763 CB :: 32.630 CD1 :: 126.471 CE3 :: 120.429 CZ2 :: 114.349 CZ3 :: 122.410 CH2 :: 122.111 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.065 HA :: 5.420 HB2 :: 3.057 HB3 :: 3.212 HD1 :: 7.117 HE1 :: 9.983 HE3 :: 7.335 HZ2 :: 7.245 HZ3 :: 6.967 HH2 :: 7.098 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 120.167 NE1 :: 129.324 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.33 L 0.28 R 0.22 C 0.04 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> C :: 177.914 CA :: 44.167 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.128 HA2 :: 2.985 HA3 :: 4.306 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.755 Ave N Shift Values>> N :: 109.67(3.87) 1.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 176.014 CA :: 64.993 CB :: 31.720 CG1 :: 21.434 CG2 :: 21.007 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.299 HA :: 3.836 HB :: 2.032 HG11 :: 0.844 HG12 :: 0.844 HG13 :: 0.844 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.747 Ave N Shift Values>> N :: 121.14(4.54) 1.C67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 C 0.14 E 0.14 H 0.12 Q 0.11 R 0.11 K 0.1 I 0.03 M 0.03 V 0.01 C Shift Assignments>> C :: 174.359 CA :: 58.217 CB :: 29.701 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.567 HA :: 4.295 HB2 :: 2.743 HB3 :: 3.193 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.720 Ave N Shift Values>> N :: 120.17(4.64) 1.N68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.23 C 0.23 Y 0.13 N 0.13 F 0.09 M 0.08 I 0.02 K 0.02 D 0.01 C Shift Assignments>> C :: 173.726 CA :: 55.652 CB :: 36.948 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.060 HA :: 4.434 HB2 :: 2.972 HB3 :: 3.038 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 114.522 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 H 0.3 W 0.24 C Shift Assignments>> C :: 172.650 CA :: 57.826 CB :: 32.889 CD2 :: 118.577 CE1 :: 137.891 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.797 HA :: 4.717 HB2 :: 2.701 HB3 :: 3.204 HD2 :: 7.204 HE1 :: 7.992 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.754 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A70 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.94 C 0.02 M 0.01 G 0.01 C Shift Assignments>> C :: 174.873 CA :: 49.529 CB :: 20.077 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.811 HA :: 4.949 HB1 :: -0.235(S) HB2 :: -0.235(S) HB3 :: -0.235(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.889 Ave N Shift Values>> N :: 123.23(3.54) 1.F71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 Y 0.07 C 0.05 F 0.05 C Shift Assignments>> C :: 176.138 CA :: 55.349 CB :: 45.586 CD1 :: 132.401 CD2 :: 132.401 CE1 :: 129.215 CE2 :: 129.215 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.377 HA :: 4.699 HB2 :: 2.044 HB3 :: 3.451 HD1 :: 7.117 HD2 :: 7.117 HE1 :: 6.935 HE2 :: 6.935 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 113.618 Ave N Shift Values>> N :: 120.45(4.18) 1.H72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.42 C 0.36 H 0.21 C Shift Assignments>> C :: 177.268 CA :: 60.949 CB :: 29.735 CD2 :: 119.576 CE1 :: 138.920 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.429 HA :: 4.829 HB2 :: 3.991 HB3 :: 4.258 HD2 :: 7.332 HE1 :: 7.681 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.823 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.44 Y 0.31 C 0.24 C Shift Assignments>> C :: 178.911 CA :: 61.838 CB :: 39.056 CD1 :: 131.010 CD2 :: 131.010 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.881 HA :: 4.339 HB2 :: 2.949 HB3 :: 3.138 HD1 :: 7.130 HD2 :: 7.130 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 129.040 Ave N Shift Values>> N :: 120.45(4.18) 1.H74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 H 0.26 W 0.1 C Shift Assignments>> C :: 177.694 CA :: 58.904 CB :: 32.833 CD2 :: 116.794 CE1 :: 137.336 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 10.457 HA :: 4.286 HB2 :: 3.346 HB3 :: 3.721 HD2 :: 7.318 HE1 :: 7.070 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.611 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 C 0.2 P 0.17 W 0.06 V 0.06 K 0.01 E 0.01 R 0.01 H 0.01 C Shift Assignments>> C :: 177.768 CA :: 62.968 CB :: 28.904 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.933 HA :: 4.154 HB2 :: 2.935 HB3 :: 3.150 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.628 Ave N Shift Values>> N :: 120.17(4.64) 1.I76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.56 I 0.43 C Shift Assignments>> C :: 175.705 CA :: 59.877 CB :: 38.077 CG1 :: 27.857 CG2 :: 20.153 CD1 :: 13.155 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.290 HA :: 3.842 HB :: 1.025 HG12 :: -0.368(S) HG13 :: 0.262 HG21 :: 1.056 HG22 :: 1.056 HG23 :: 1.056 HD11 :: -0.593(S) HD12 :: -0.593(S) HD13 :: -0.593(S) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.139 Ave N Shift Values>> N :: 121.46(4.28) 1.S77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.097 CA :: 62.841 CB :: 62.009 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.157 HA :: 3.995 HB2 :: 3.489 HB3 :: 3.633 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.224 Ave N Shift Values>> N :: 116.28(3.52) 1.R78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.4 G 0.07 K 0.04 C Shift Assignments>> C :: 179.382 CA :: 59.865 CB :: 29.860 CG :: 27.717 CD :: 43.272 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.174 HA :: 4.024 HB2 :: 2.005 HB3 :: 2.034 HG2 :: 1.578 HG3 :: 1.769 HD2 :: 3.237 HD3 :: 3.287 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.496 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.W79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.45 C Shift Assignments>> C :: 177.572 CA :: 60.924 CB :: 29.246 CD1 :: 127.310 CE3 :: 120.550 CZ2 :: 113.633 CH2 :: 122.933 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.981 HA :: 4.159 HB2 :: 3.159 HB3 :: 3.268 HD1 :: 6.590 HE1 :: 10.127 HE3 :: 7.512 HZ2 :: 7.152 HH2 :: 7.426 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 123.951 NE1 :: 130.200 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.32 R 0.12 A 0.11 G 0.01 C Shift Assignments>> C :: 178.008 CA :: 55.728 CB :: 42.196 CG :: 26.696 CD1 :: 26.671 CD2 :: 21.542 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.246 HA :: 4.763 HB2 :: 1.738 HB3 :: 1.571 HG :: 1.721 HD11 :: 0.511 HD12 :: 0.511 HD13 :: 0.511 HD21 :: 0.756 HD22 :: 0.756 HD23 :: 0.756 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.707 Ave N Shift Values>> N :: 121.86(3.9) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.41 R 0.14 C Shift Assignments>> C :: 178.385 CA :: 58.911 CB :: 32.304 CG :: 25.465 CD :: 28.714 CE :: 42.129 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.309 HA :: 4.081 HB3 :: 1.905 HG2 :: 1.546 HG3 :: 1.778 HD2 :: 1.709 HE2 :: 2.971 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.240 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 173.919 CA :: 62.069 CB :: 70.133 CG2 :: 21.567 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.452 HA :: 4.383 HB :: 3.989 HG21 :: 1.011 HG22 :: 1.011 HG23 :: 1.011 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 106.446 Ave N Shift Values>> N :: 115.42(4.75) 1.R83 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.44 R 0.32 K 0.15 G 0.07 C Shift Assignments>> C :: 174.754 CA :: 54.833 CB :: 33.885 CG :: 26.643 CD :: 43.149 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.426 HA :: 4.405 HB2 :: 0.754(S) HB3 :: 1.363 HG2 :: 0.910 HG3 :: 1.164 HD2 :: 2.474 HD3 :: 2.577 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.616 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Q84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.24 C 0.23 E 0.16 M 0.02 R 0.02 C Shift Assignments>> C :: 176.437 CA :: 55.783 CB :: 28.958 CG :: 34.640 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.526 HA :: 4.708 HB2 :: 2.059 HB3 :: 2.442 HG2 :: 2.415 HG3 :: 2.424 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.161 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 V 0.04 A 0.02 C Shift Assignments>> C :: 174.806 CA :: 58.348 CB :: 35.308 CG1 :: 21.510 CG2 :: 17.462 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.083 HA :: 5.065 HB :: 1.907 HG11 :: 0.790 HG12 :: 0.790 HG13 :: 0.790 HG21 :: 0.907 HG22 :: 0.907 HG23 :: 0.907 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 109.557 Ave N Shift Values>> N :: 121.14(4.54) 1.C86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 H 0.14 W 0.13 E 0.13 C 0.13 Q 0.1 M 0.08 K 0.08 V 0.01 C Shift Assignments>> CA :: 56.860 CB :: 30.765 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.020 HA :: 4.504 HB2 :: 3.533 HB3 :: 4.022 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.889 Ave N Shift Values>> N :: 120.17(4.64) 1.P87 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 177.037 CA :: 63.998 CB :: 31.662 CG :: 25.487 CD :: 50.248 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.080 HB2 :: 0.833(S) HB3 :: 1.064 HG2 :: -0.374(S) HG3 :: 0.563(S) HD2 :: 2.604 HD3 :: 3.469 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.L88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.28 R 0.07 G 0.05 A 0.03 C Shift Assignments>> C :: 177.797 CA :: 55.812 CB :: 43.074 CG :: 27.015 CD1 :: 25.234 CD2 :: 22.443 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.798 HA :: 4.316 HB2 :: 1.029 HB3 :: 1.029 HG :: 1.211 HD11 :: 0.367 HD12 :: 0.367 HD13 :: 0.367 HD21 :: 0.636 HD22 :: 0.636 HD23 :: 0.636 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.497 Ave N Shift Values>> N :: 121.86(3.9) 1.D89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 R 0.27 D 0.14 K 0.06 F 0.05 C 0.04 G 0.04 Y 0.03 C Shift Assignments>> C :: 175.946 CA :: 54.712 CB :: 43.183 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.396 HA :: 4.952 HB2 :: 2.814 HB3 :: 3.179 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.958 Ave N Shift Values>> N :: 120.65(3.86) 1.N90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.22 Y 0.18 F 0.17 D 0.17 C 0.13 L 0.07 I 0.02 E 0.01 C Shift Assignments>> C :: 173.934 CA :: 55.302 CB :: 38.996 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.332 HA :: 4.424 HB2 :: 2.836 HB3 :: 3.179 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.407 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.35 K 0.09 G 0.06 C Shift Assignments>> C :: 176.631 CA :: 55.821 CB :: 30.970 CG :: 27.602 CD :: 43.334 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.825 HA :: 4.472 HB2 :: 1.863 HB3 :: 1.874 HG3 :: 1.683 HD2 :: 3.119 HD3 :: 3.228 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.005 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 I 0.1 K 0.06 Q 0.03 M 0.03 C Shift Assignments>> C :: 176.647 CA :: 58.348 CB :: 29.734 CG :: 36.449 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.869 HA :: 4.150 HB3 :: 2.038 HG2 :: 2.347 HG3 :: 2.364 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.676 Ave N Shift Values>> N :: 120.67(3.48) 1.W93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 W 0.43 C Shift Assignments>> C :: 175.786 CA :: 57.935 CB :: 29.758 CD1 :: 127.109 CE3 :: 120.079 CZ2 :: 112.547 CH2 :: 124.922 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.437 HA :: 4.603 HB2 :: 2.740 HB3 :: 2.834 HD1 :: 7.172 HE1 :: 10.061 HE3 :: 7.429 HZ2 :: 6.797 HH2 :: 7.261 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 126.288 NE1 :: 129.321 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.31 E 0.15 Q 0.01 C Shift Assignments>> C :: 174.791 CA :: 54.724 CB :: 33.255 CG :: 36.134 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.319 HA :: 4.272 HB3 :: 1.743 HG3 :: 2.171 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 127.912 Ave N Shift Values>> N :: 120.67(3.48) 1.F95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.53 F 0.23 C 0.22 C Shift Assignments>> C :: 176.419 CA :: 60.070 CB :: 39.874 CD1 :: 133.149 CD2 :: 133.149 CE1 :: 131.841 CE2 :: 131.841 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.827 HA :: 4.368 HB2 :: 3.071 HB3 :: 3.152 HD1 :: 7.849 HD2 :: 7.849 HE1 :: 7.618 HE2 :: 7.618 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.445 Ave N Shift Values>> N :: 120.45(4.18) 1.Q96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.25 M 0.21 K 0.14 E 0.08 C Shift Assignments>> C :: 175.487 CA :: 56.270 CB :: 30.546 CG :: 33.878 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.119 HA :: 4.286 HB2 :: 1.593 HB3 :: 1.826 HG3 :: 2.119 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.896 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.41 R 0.08 C Shift Assignments>> C :: 175.219 CA :: 56.282 CB :: 33.804 CG :: 24.586 CD :: 28.808 CE :: 41.954 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.308 HA :: 4.436 HB2 :: 1.711 HB3 :: 1.780 HG2 :: 1.250 HG3 :: 1.319 HD2 :: 1.504 HE2 :: 2.681 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.917 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.32 HN Overlap>> 1.E58 1.E58 C Shift Assignments>> C :: 176.017 CA :: 57.828 CB :: 39.606 CD1 :: 133.135 CD2 :: 133.135 CE1 :: 118.020 CE2 :: 118.020 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.431 HA :: 4.814 HB2 :: 2.832 HB3 :: 3.003 HD1 :: 6.958 HD2 :: 6.958 HE1 :: 6.601 HE2 :: 6.601 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.451 Ave N Shift Values>> N :: 120.52(4.2) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 172.723 CA :: 45.282 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.395 HA2 :: 3.781 HA3 :: 3.938 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.965 Ave N Shift Values>> N :: 109.67(3.87) 1.H100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.33 H 0.33 C 0.32 C Shift Assignments>> CA :: 57.829 CB :: 30.833 CD2 :: 119.856 CE1 :: 137.342 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.723 HA :: 4.395 HB2 :: 2.934 HB3 :: 3.115 HD2 :: 6.922 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 123.614 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 96 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 74 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 26 Shift Relative Order (SRO) Results: #Consistent: 100 #Suspicious: 0 C Shift Results: #Consistent: 321 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 440 #Duplicate: 0 #Unknown: 0 #Suspicious: 11 #Anomalous: 0 N Shift Results: #Consistent: 76 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A70 HB1 = -0.235(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0865e-09 1.A70 HB2 = -0.235(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0865e-09 1.A70 HB3 = -0.235(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0865e-09 1.I76 HG12 = -0.368(S), Expected = 1.28, Std = 0.4000, ChiSquare = 3.7887e-05 1.I76 HD11 = -0.593(S), Expected = 0.68, Std = 0.2900, ChiSquare = 1.1353e-05 1.I76 HD12 = -0.593(S), Expected = 0.68, Std = 0.2900, ChiSquare = 1.1353e-05 1.I76 HD13 = -0.593(S), Expected = 0.68, Std = 0.2900, ChiSquare = 1.1353e-05 1.R83 HB2 = 0.754(S), Expected = 1.79, Std = 0.2700, ChiSquare = 1.2453e-04 1.P87 HB2 = 0.833(S), Expected = 2.08, Std = 0.3500, ChiSquare = 3.6684e-04 1.P87 HG2 = -0.374(S), Expected = 1.93, Std = 0.3100, ChiSquare = 1.0676e-13 1.P87 HG3 = 0.563(S), Expected = 1.90, Std = 0.3300, ChiSquare = 5.0887e-05