Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.31 K 0.26 M 0.18 R 0.12 Q 0.1 C Shift Assignments>> C :: 171.427 CA :: 54.095 CB :: 31.766 CG :: 29.880 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>> HA :: 4.001 HB2 :: 2.041 HB3 :: 2.041 HG2 :: 2.510 HG3 :: 2.510 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) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.31 M 0.16 Q 0.09 K 0.08 I 0.01 C Shift Assignments>> C :: 175.627 CA :: 55.573 CB :: 30.569 CG :: 35.733 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 :: 8.776 HA :: 4.535 HB2 :: 1.839 HB3 :: 1.990 HG2 :: 2.182 HG3 :: 2.182 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.305 Ave N Shift Values>> N :: 120.68(3.68) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.64 C 0.22 S 0.11 A 0.01 C Shift Assignments>> CA :: 59.187 CB :: 67.385 CG2 :: 21.167 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 :: 8.835 HA :: 4.608 HB :: 4.743 HG21 :: 1.204 HG22 :: 1.204 HG23 :: 1.204 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.176 Ave N Shift Values>> N :: 115.7(5.05) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.89 C 0.09 C Shift Assignments>> C :: 179.327 CA :: 65.040 CB :: 30.616 CG :: 27.467 CD :: 49.461 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 :: 4.158 HB2 :: 2.325 HB3 :: 1.961 HG2 :: 2.207 HG3 :: 1.956 HD2 :: 4.084 HD3 :: 3.861 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.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.38 A 0.01 C Shift Assignments>> C :: 177.327 CA :: 56.920 CB :: 41.139 CG :: 26.169 CD1 :: 24.317 CD2 :: 22.509 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 :: 8.794 HA :: 3.944 HB2 :: 1.820 HB3 :: 1.590 HG :: 1.475 HD11 :: 0.733 HD12 :: 0.733 HD13 :: 0.733 HD21 :: 0.845 HD22 :: 0.845 HD23 :: 0.845 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 :: 118.892 Ave N Shift Values>> N :: 121.98(4.07) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.29 I 0.21 K 0.09 Q 0.04 M 0.01 C Shift Assignments>> C :: 178.827 CA :: 59.347 CB :: 28.700 CG :: 36.079 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 :: 7.664 HA :: 3.744 HB2 :: 2.313 HB3 :: 2.045 HG2 :: 2.594 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 :: 118.741 Ave N Shift Values>> N :: 120.68(3.68) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.38 R 0.19 M 0.01 C Shift Assignments>> C :: 178.527 CA :: 58.539 CB :: 31.217 CG :: 24.253 CD :: 28.100 CE :: 41.161 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 :: 8.435 HA :: 3.909 HB2 :: 1.754 HB3 :: 1.810 HG2 :: 1.428 HG3 :: 1.428 HD2 :: 1.552 HD3 :: 1.552 HE2 :: 2.861 HE3 :: 2.861 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 :: 119.285 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.44 I 0.02 C 0.02 C Shift Assignments>> C :: 178.327 CA :: 54.356 CB :: 17.509 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.008 HA :: 4.038 HB1 :: 1.554 HB2 :: 1.554 HB3 :: 1.554 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.866 Ave N Shift Values>> N :: 123.23(3.7) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 L 0.45 C Shift Assignments>> C :: 178.527 CA :: 57.256 CB :: 40.483 CG :: 25.740 CD1 :: 23.052 CD2 :: 25.630 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 :: 8.163 HA :: 3.809 HB2 :: 0.773 HB3 :: 1.646 HG :: 1.646 HD11 :: 0.570 HD12 :: 0.570 HD13 :: 0.570 HD21 :: 0.417 HD22 :: 0.417 HD23 :: 0.417 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 :: 119.134 Ave N Shift Values>> N :: 121.98(4.07) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 HN Overlap>> 1.K40 1.K40 C Shift Assignments>> C :: 176.727 CA :: 66.345 CB :: 67.558 CG2 :: 20.819 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 :: 8.186 HA :: 3.741 HB :: 4.264 HG21 :: 1.157 HG22 :: 1.157 HG23 :: 1.157 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.355 Ave N Shift Values>> N :: 115.7(5.05) 1.T11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 HN Overlap>> 1.N84 1.N84 C Shift Assignments>> C :: 176.827 CA :: 65.801 CB :: 67.140 CG2 :: 20.569 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.387 HA :: 3.963 HB :: 4.294 HG21 :: 0.950 HG22 :: 0.950 HG23 :: 0.950 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 120.801 Ave N Shift Values>> N :: 115.7(5.05) 1.M12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 M 0.4 C Shift Assignments>> C :: 177.827 CA :: 59.263 CB :: 31.845 CG :: 30.744 CE :: 18.102 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 :: 8.299 HA :: 3.872 HB2 :: 2.655 HB3 :: 1.553 HG2 :: 2.431 HG3 :: 1.955 HE1 :: 1.751 HE2 :: 1.751 HE3 :: 1.751 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 :: 124.102 Ave N Shift Values>> N :: 120.1(3.88) 1.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 177.127 CA :: 65.677 CB :: 31.656 CG1 :: 22.462 CG2 :: 20.567 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 :: 7.820 HA :: 3.937 HB :: 2.300 HG11 :: 1.181 HG12 :: 1.181 HG13 :: 1.181 HG21 :: 0.803 HG22 :: 0.803 HG23 :: 0.803 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 :: 119.838 Ave N Shift Values>> N :: 121.02(4.96) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 177.527 CA :: 65.273 CB :: 67.652 CG2 :: 21.137 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.107 HA :: 3.654 HB :: 4.194 HG21 :: 1.222 HG22 :: 1.222 HG23 :: 1.222 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.247 Ave N Shift Values>> N :: 115.7(5.05) 1.T15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 HN Overlap>> 1.I38 1.I38 C Shift Assignments>> C :: 173.627 CA :: 66.930 CB :: 66.539 CG2 :: 20.525 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 :: 8.189 HA :: 3.864 HB :: 3.726 HG1 :: 5.483 HG21 :: 1.339 HG22 :: 1.339 HG23 :: 1.339 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.691 Ave N Shift Values>> N :: 115.7(5.05) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 C 0.18 Y 0.16 F 0.15 E 0.02 C Shift Assignments>> C :: 175.627 CA :: 61.577 CB :: 38.177 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 :: 6.850 HA :: 3.417 HB2 :: 3.056 HB3 :: 2.474 HD1 :: 6.647 HD2 :: 6.647 HE1 :: 7.255 HE2 :: 7.255 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.169 Ave N Shift Values>> N :: 120.69(4.18) 1.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 Q 0.16 E 0.15 K 0.14 R 0.14 C 0.13 M 0.05 I 0.02 L 0.01 C Shift Assignments>> C :: 176.227 CA :: 56.810 CB :: 29.597 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 6.924 HA :: 4.755 HB2 :: 2.624 HB3 :: 3.184 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 115.499 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.38 R 0.13 M 0.04 C Shift Assignments>> C :: 176.927 CA :: 57.897 CB :: 31.582 CG :: 23.814 CD :: 28.752 CE :: 40.930 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 :: 7.888 HA :: 3.870 HB2 :: 1.777 HB3 :: 2.252 HG2 :: 0.497 HG3 :: 1.175 HD2 :: 1.492 HD3 :: 1.492 HE2 :: 2.738 HE3 :: 2.738 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.217 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.26 I 0.19 C 0.19 L 0.02 D 0.01 E 0.01 K 0.01 C Shift Assignments>> C :: 175.027 CA :: 59.335 CB :: 39.515 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 6.928 HA :: 4.163 HB2 :: 2.875 HB3 :: 2.230 HD1 :: 7.307 HD2 :: 7.307 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 114.488 Ave N Shift Values>> N :: 120.79(4.69) 1.S20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.527 CA :: 60.457 CB :: 60.326 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.021 HA :: 3.105 HB2 :: 3.704 HB3 :: 2.266(S) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.624 Ave N Shift Values>> N :: 116.3(3.95) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 L 0.22 R 0.2 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.027 CA :: 44.357 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.908 HA2 :: 4.197 HA3 :: 3.761 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.095 Ave N Shift Values>> N :: 109.91(4.29) 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.32 K 0.22 L 0.04 G 0.01 C Shift Assignments>> C :: 176.327 CA :: 58.189 CB :: 29.483 CG :: 26.824 CD :: 42.449 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 :: 7.470 HA :: 3.956 HB2 :: 1.890 HB3 :: 2.118 HG2 :: 1.718 HG3 :: 1.645 HD2 :: 3.168 HD3 :: 3.168 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 :: 122.481 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.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.32 Q 0.14 E 0.03 K 0.03 C Shift Assignments>> C :: 175.027 CA :: 53.319 CB :: 32.032 CG :: 33.394 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 :: 9.412 HA :: 4.626 HB2 :: 1.911 HB3 :: 1.770 HG2 :: 2.006 HG3 :: 1.823 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 :: 116.123 Ave N Shift Values>> N :: 120.68(3.68) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.17 R 0.12 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.827 CA :: 44.707 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.080 HA2 :: 3.694 HA3 :: 3.878 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.015 Ave N Shift Values>> N :: 109.91(4.29) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 178.027 CA :: 57.478 CB :: 61.941 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.465 HA :: 4.312 HB2 :: 3.985 HB3 :: 3.914 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 :: 117.299 Ave N Shift Values>> N :: 116.3(3.95) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.34 R 0.24 M 0.02 C Shift Assignments>> C :: 176.127 CA :: 56.928 CB :: 30.526 CG :: 23.856 CD :: 28.232 CE :: 41.277 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.532 HA :: 4.660 HB2 :: 1.956 HB3 :: 1.956 HG2 :: 1.471 HG3 :: 1.471 HD2 :: 1.657 HD3 :: 1.657 HE2 :: 2.982 HE3 :: 2.982 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 :: 131.209 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 A 0.23 C 0.19 G 0.01 C Shift Assignments>> C :: 174.827 CA :: 53.205 CB :: 41.824 CG :: 26.427 CD1 :: 24.292 CD2 :: 21.782 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 :: 8.643 HA :: 4.583 HB2 :: 1.690 HB3 :: 1.821 HG :: 1.605 HD11 :: 0.929 HD12 :: 0.929 HD13 :: 0.929 HD21 :: 0.957 HD22 :: 0.957 HD23 :: 0.957 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 :: 118.729 Ave N Shift Values>> N :: 121.98(4.07) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.47 C 0.34 A 0.17 C Shift Assignments>> C :: 172.727 CA :: 57.915 CB :: 71.934 CG2 :: 20.078 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 :: 7.037 HA :: 5.168 HB :: 3.887 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 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 :: 104.663 Ave N Shift Values>> N :: 115.7(5.05) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 A 0.23 L 0.15 G 0.12 R 0.01 C Shift Assignments>> C :: 175.527 CA :: 51.653 CB :: 42.301 CG :: 23.783 CD1 :: 23.040 CD2 :: 26.378 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.517 HA :: 5.196 HB2 :: 1.167 HB3 :: 1.841 HG :: 0.973 HD11 :: 0.090 HD12 :: 0.090 HD13 :: 0.090 HD21 :: 0.503 HD22 :: 0.503 HD23 :: 0.503 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.388 Ave N Shift Values>> N :: 121.98(4.07) 1.S30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.427 CA :: 55.011 CB :: 64.446 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 10.053 HA :: 4.475 HB2 :: 3.923 HB3 :: 3.923 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 :: 121.114 Ave N Shift Values>> N :: 116.3(3.95) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 R 0.33 K 0.24 L 0.05 G 0.01 C Shift Assignments>> C :: 177.027 CA :: 59.408 CB :: 29.041 CG :: 26.814 CD :: 42.218 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 :: 8.992 HA :: 3.923 HB2 :: 1.667 HB3 :: 1.789 HG2 :: 1.420 HG3 :: 1.490 HD2 :: 3.124 HD3 :: 3.124 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 :: 120.513 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.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.38 R 0.08 M 0.04 C Shift Assignments>> C :: 178.927 CA :: 58.677 CB :: 31.964 CG :: 23.694 CD :: 28.681 CE :: 40.665 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 :: 7.845 HA :: 3.826 HB2 :: 1.636 HB3 :: 1.636 HG2 :: 1.240 HG3 :: 1.240 HD2 :: 1.632 HD3 :: 1.632 HE2 :: 2.881 HE3 :: 2.881 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 :: 117.011 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.26 R 0.18 M 0.14 Q 0.04 C Shift Assignments>> C :: 177.227 CA :: 58.289 CB :: 29.757 CG :: 31.245 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 :: 7.612 HA :: 3.954 HB2 :: 2.293 HB3 :: 2.293 HG2 :: 2.157 HG3 :: 1.825 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.815 Ave N Shift Values>> N :: 120.68(3.68) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 L 0.25 A 0.08 C Shift Assignments>> C :: 176.927 CA :: 57.025 CB :: 40.638 CG :: 25.604 CD1 :: 21.173 CD2 :: 24.990 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 :: 8.694 HA :: 3.811 HB2 :: 1.130 HB3 :: 1.864 HG :: 1.260 HD11 :: 0.527 HD12 :: 0.527 HD13 :: 0.527 HD21 :: 0.546 HD22 :: 0.546 HD23 :: 0.546 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 :: 119.291 Ave N Shift Values>> N :: 121.98(4.07) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.39 R 0.13 M 0.01 C Shift Assignments>> C :: 177.027 CA :: 59.419 CB :: 31.271 CG :: 24.339 CD :: 28.393 CE :: 40.906 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 :: 8.114 HA :: 3.569 HB2 :: 1.738 HB3 :: 1.883 HG2 :: 1.251 HG3 :: 1.395 HD2 :: 1.689 HD3 :: 1.689 HE2 :: 2.854 HE3 :: 2.854 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 :: 117.277 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.2 K 0.19 Q 0.18 I 0.06 R 0.02 M 0.01 HN Overlap>> 1.E89 1.E89 C Shift Assignments>> C :: 175.827 CA :: 58.190 CB :: 28.253 CG :: 34.949 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 :: 7.560 HA :: 3.845 HB2 :: 2.049 HB3 :: 2.085 HG2 :: 2.386 HG3 :: 2.339 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 :: 119.302 Ave N Shift Values>> N :: 120.68(3.68) 1.L37 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.48 L 0.42 R 0.07 C Shift Assignments>> C :: 178.327 CA :: 58.225 CB :: 41.090 CG :: 26.824 CD1 :: 26.898 CD2 :: 22.428 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 :: 7.682 HA :: 2.280(A) HB2 :: 0.999 HB3 :: 1.576 HG :: 1.089 HD11 :: 0.735 HD12 :: 0.735 HD13 :: 0.735 HD21 :: 0.631 HD22 :: 0.631 HD23 :: 0.631 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 :: 121.690 Ave N Shift Values>> N :: 121.98(4.07) 1.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 HN Overlap>> 1.T15 1.T15 C Shift Assignments>> C :: 177.027 CA :: 65.007 CB :: 37.187 CG1 :: 28.263 CG2 :: 16.826 CD1 :: 13.108 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 :: 8.157 HA :: 3.292 HB :: 1.702 HG12 :: 0.956 HG13 :: 0.956 HG21 :: 0.833 HG22 :: 0.833 HG23 :: 0.833 HD11 :: 0.519 HD12 :: 0.519 HD13 :: 0.519 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 :: 117.626 Ave N Shift Values>> N :: 121.6(4.72) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.4 R 0.15 M 0.02 C Shift Assignments>> C :: 177.927 CA :: 58.204 CB :: 31.731 CG :: 24.288 CD :: 28.536 CE :: 41.139 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 :: 8.068 HA :: 3.876 HB2 :: 1.799 HB3 :: 1.799 HG2 :: 1.303 HG3 :: 1.303 HD2 :: 1.593 HD3 :: 1.593 HE2 :: 2.861 HE3 :: 2.861 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 :: 117.909 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.4 R 0.16 M 0.01 HN Overlap>> 1.T10 1.T10 C Shift Assignments>> C :: 178.227 CA :: 56.291 CB :: 32.652 CG :: 24.301 CD :: 27.507 CE :: 41.246 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 :: 8.094 HA :: 4.248 HB2 :: 1.820 HB3 :: 2.088 HG2 :: 1.584 HG3 :: 1.481 HD2 :: 1.726 HD3 :: 1.726 HE2 :: 2.976 HE3 :: 2.976 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 :: 114.323 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.27 K 0.15 Q 0.15 M 0.08 I 0.01 C Shift Assignments>> C :: 176.227 CA :: 55.054 CB :: 29.598 CG :: 35.434 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 :: 8.381 HA :: 4.744 HB2 :: 2.343 HB3 :: 2.343 HG2 :: 2.165 HG3 :: 2.165 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 :: 113.079 Ave N Shift Values>> N :: 120.68(3.68) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 G 0.27 A 0.16 C 0.15 HN Overlap>> 1.D85 1.D85 C Shift Assignments>> CA :: 52.564 CB :: 43.848 CD1 :: 25.565 CD2 :: 22.286 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 :: 7.544 HA :: 4.754 HB2 :: 1.987 HB3 :: 1.465 HD11 :: 0.803 HD12 :: 0.803 HD13 :: 0.803 HD21 :: 0.766 HD22 :: 0.766 HD23 :: 0.766 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 :: 118.458 Ave N Shift Values>> N :: 121.98(4.07) 1.C43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.25 R 0.18 L 0.18 C 0.14 I 0.08 Q 0.06 H 0.03 E 0.01 M 0.01 C Shift Assignments>> C :: 174.327 CA :: 57.655 CB :: 25.653 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.342 HA :: 4.486 HB2 :: 2.930 HB3 :: 2.800 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) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.29 A 0.27 C Shift Assignments>> C :: 176.927 CA :: 53.750 CB :: 40.784 CG :: 25.606 CD1 :: 24.371 CD2 :: 21.647 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 :: 8.123 HA :: 4.339 HB2 :: 1.480 HB3 :: 1.544 HG :: 1.551 HD11 :: 0.818 HD12 :: 0.818 HD13 :: 0.818 HD21 :: 0.756 HD22 :: 0.756 HD23 :: 0.756 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 :: 121.974 Ave N Shift Values>> N :: 121.98(4.07) 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.36 L 0.23 R 0.21 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.127 CA :: 44.291 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.072 HA2 :: 3.889 HA3 :: 3.698 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.819 Ave N Shift Values>> N :: 109.91(4.29) 1.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.21 E 0.2 Q 0.2 I 0.03 R 0.02 M 0.01 C Shift Assignments>> C :: 175.727 CA :: 56.461 CB :: 28.208 CG :: 35.051 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 :: 8.472 HA :: 4.048 HB2 :: 1.794 HB3 :: 1.884 HG2 :: 2.126 HG3 :: 2.126 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.563 Ave N Shift Values>> N :: 120.68(3.68) 1.M47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.33 A 0.17 C Shift Assignments>> C :: 175.027 CA :: 53.905 CB :: 32.611 CG :: 31.204 CE :: 16.138 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 :: 8.189 HA :: 4.413 HB2 :: 1.832 HB3 :: 1.832 HG2 :: 2.408 HG3 :: 2.350 HE1 :: 1.888 HE2 :: 1.888 HE3 :: 1.888 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 :: 123.201 Ave N Shift Values>> N :: 120.1(3.88) 1.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.37 R 0.14 M 0.04 C Shift Assignments>> C :: 177.027 CA :: 55.443 CB :: 32.173 CG :: 23.823 CD :: 28.503 CE :: 41.156 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 :: 8.355 HA :: 4.237 HB2 :: 1.741 HB3 :: 1.907 HG2 :: 1.440 HG3 :: 1.440 HD2 :: 1.599 HD3 :: 1.599 HE2 :: 2.880 HE3 :: 2.880 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 :: 123.046 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.23 K 0.15 I 0.12 Q 0.11 R 0.01 C Shift Assignments>> C :: 177.727 CA :: 58.534 CB :: 27.870 CG :: 35.458 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 :: 8.742 HA :: 3.884 HB2 :: 1.925 HB3 :: 1.925 HG2 :: 2.346 HG3 :: 2.279 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.407 Ave N Shift Values>> N :: 120.68(3.68) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.427 CA :: 59.402 CB :: 61.442 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.324 HA :: 4.188 HB2 :: 3.901 HB3 :: 3.901 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.475 Ave N Shift Values>> N :: 116.3(3.95) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.027 CA :: 59.762 CB :: 60.955 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.400 HA :: 3.926 HB2 :: 3.988 HB3 :: 3.988 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 :: 118.432 Ave N Shift Values>> N :: 116.3(3.95) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 I 0.37 C Shift Assignments>> C :: 176.427 CA :: 61.984 CB :: 34.990 CG1 :: 26.862 CG2 :: 16.269 CD1 :: 9.995 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 :: 7.790 HA :: 3.642 HB :: 2.039 HG12 :: 1.166 HG13 :: 1.315 HG21 :: 0.690 HG22 :: 0.690 HG23 :: 0.690 HD11 :: 0.631 HD12 :: 0.631 HD13 :: 0.631 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 :: 123.838 Ave N Shift Values>> N :: 121.6(4.72) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.21 C 0.21 D 0.1 N 0.07 I 0.05 L 0.05 E 0.03 C Shift Assignments>> C :: 178.227 CA :: 56.606 CB :: 39.034 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 :: 8.092 HA :: 4.225 HB2 :: 2.557 HB3 :: 2.707 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.313 Ave N Shift Values>> N :: 120.73(4.2) 1.D54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 F 0.21 C 0.19 D 0.13 N 0.07 L 0.07 I 0.04 E 0.02 K 0.01 C Shift Assignments>> C :: 177.927 CA :: 56.467 CB :: 39.401 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 :: 7.811 HA :: 4.253 HB2 :: 2.565 HB3 :: 2.641 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 :: 120.122 Ave N Shift Values>> N :: 120.73(4.2) 1.L55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.43 A 0.02 C Shift Assignments>> C :: 178.027 CA :: 56.713 CB :: 40.799 CG :: 25.712 CD1 :: 24.348 CD2 :: 22.371 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 :: 7.789 HA :: 3.979 HB2 :: 1.529 HB3 :: 1.529 HG :: 1.221 HD11 :: 0.508 HD12 :: 0.508 HD13 :: 0.508 HD21 :: 0.688 HD22 :: 0.688 HD23 :: 0.688 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 :: 122.944 Ave N Shift Values>> N :: 121.98(4.07) 1.M56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.39 A 0.01 C Shift Assignments>> C :: 177.027 CA :: 57.116 CB :: 29.825 CG :: 31.272 CE :: 15.377 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 :: 8.601 HA :: 3.827 HB2 :: 1.933 HB3 :: 2.101 HG2 :: 2.431 HG3 :: 2.431 HE1 :: 1.667 HE2 :: 1.667 HE3 :: 1.667 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 :: 117.863 Ave N Shift Values>> N :: 120.1(3.88) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.38 R 0.19 M 0.01 C Shift Assignments>> C :: 178.127 CA :: 58.352 CB :: 31.315 CG :: 24.270 CD :: 28.081 CE :: 41.177 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 :: 7.693 HA :: 3.954 HB2 :: 1.822 HB3 :: 1.822 HG2 :: 1.432 HG3 :: 1.432 HD2 :: 1.583 HD3 :: 1.583 HE2 :: 2.861 HE3 :: 2.861 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 :: 116.455 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.827 CA :: 59.986 CB :: 62.464 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.661 HA :: 4.115 HB2 :: 3.882 HB3 :: 3.799 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.020 Ave N Shift Values>> N :: 116.3(3.95) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.41 C 0.2 G 0.19 L 0.17 C Shift Assignments>> C :: 177.627 CA :: 54.402 CB :: 43.731 CG :: 24.954 CD1 :: 24.271 CD2 :: 20.598 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 :: 7.917 HA :: 4.269 HB2 :: 1.119 HB3 :: 1.642 HG :: 1.783 HD11 :: 0.344 HD12 :: 0.344 HD13 :: 0.344 HD21 :: 0.751 HD22 :: 0.751 HD23 :: 0.751 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.463 Ave N Shift Values>> N :: 121.98(4.07) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.18 D 0.11 Y 0.05 F 0.04 E 0.01 L 0.01 M 0.01 C Shift Assignments>> C :: 176.627 CA :: 52.335 CB :: 38.139 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 :: 8.025 HA :: 4.566 HB2 :: 2.285 HB3 :: 2.915 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 :: 117.588 Ave N Shift Values>> N :: 120.73(4.2) 1.K61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.33 R 0.23 M 0.01 C Shift Assignments>> C :: 176.727 CA :: 56.887 CB :: 31.653 CG :: 23.711 CD :: 27.366 CE :: 41.230 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 :: 8.100 HA :: 4.035 HB2 :: 1.865 HB3 :: 1.865 HG2 :: 1.575 HG3 :: 1.446 HD2 :: 1.639 HD3 :: 1.639 HE2 :: 3.007 HE3 :: 3.007 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 :: 126.943 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 N 0.33 P 0.08 M 0.07 E 0.02 Y 0.02 K 0.01 Q 0.01 C Shift Assignments>> C :: 173.727 CA :: 50.660 CB :: 35.920 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.864 HA :: 4.759 HB2 :: 2.663 HB3 :: 3.175 HD21 :: 7.780 HD22 :: 6.649 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 :: 113.588 ND2 :: 113.104 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.927 CA :: 58.262 CB :: 60.708 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.613 HA :: 3.962 HB2 :: 3.989 HB3 :: 3.751 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 :: 111.592 Ave N Shift Values>> N :: 116.3(3.95) 1.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.23 C 0.14 Y 0.04 L 0.04 F 0.04 C Shift Assignments>> C :: 175.927 CA :: 51.641 CB :: 39.385 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 :: 8.217 HA :: 4.653 HB2 :: 2.209 HB3 :: 2.995 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 :: 118.913 Ave N Shift Values>> N :: 120.73(4.2) 1.Q65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 Q 0.08 M 0.06 R 0.06 V 0.01 C Shift Assignments>> C :: 172.627 CA :: 56.325 CB :: 24.910 CG :: 33.745 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 10.239 HA :: 3.356 HB2 :: 2.181 HB3 :: 2.373 HG2 :: 2.175 HG3 :: 2.083 HE21 :: 7.359 HE22 :: 6.614 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 114.908 NE2 :: 112.547 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.38 Q 0.09 E 0.07 K 0.01 C Shift Assignments>> C :: 174.127 CA :: 52.987 CB :: 32.433 CG :: 34.559 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 :: 7.710 HA :: 4.691 HB2 :: 1.555 HB3 :: 1.621 HG2 :: 2.089 HG3 :: 1.893 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 :: 115.721 Ave N Shift Values>> N :: 120.68(3.68) 1.I67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 A 0.14 I 0.04 C Shift Assignments>> C :: 175.627 CA :: 56.241 CB :: 35.492 CG1 :: 25.721 CG2 :: 16.796 CD1 :: 9.329 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.938 HA :: 5.291 HB :: 2.337 HG12 :: 1.064 HG13 :: 1.359 HG21 :: 1.000 HG22 :: 1.000 HG23 :: 1.000 HD11 :: 0.602 HD12 :: 0.602 HD13 :: 0.602 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 125.901 Ave N Shift Values>> N :: 121.6(4.72) 1.D68 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 0.04 Y 0.03 K 0.02 C Shift Assignments>> C :: 174.427 CA :: 51.563 CB :: 40.493 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 :: 8.794 HA :: 5.002 HB2 :: 2.548 HB3 :: 3.307 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 :: 127.844 Ave N Shift Values>> N :: 120.73(4.2) 1.F69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.16 Y 0.12 F 0.11 E 0.01 V 0.01 C Shift Assignments>> C :: 176.827 CA :: 62.478 CB :: 38.096 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.068 HA :: 3.130 HB2 :: 2.652 HB3 :: 2.349 HD1 :: 6.045 HD2 :: 6.045 HE1 :: 6.840 HE2 :: 6.840 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 :: 118.955 Ave N Shift Values>> N :: 120.69(4.18) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.37 R 0.2 M 0.01 C Shift Assignments>> C :: 179.527 CA :: 59.457 CB :: 30.772 CG :: 24.316 CD :: 28.419 CE :: 41.302 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 :: 8.123 HA :: 3.871 HB2 :: 1.887 HB3 :: 1.887 HG2 :: 1.420 HG3 :: 1.420 HD2 :: 1.640 HD3 :: 1.640 HE2 :: 2.857 HE3 :: 2.857 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 :: 120.287 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 K 0.11 I 0.11 Q 0.05 M 0.03 C Shift Assignments>> C :: 179.127 CA :: 57.934 CB :: 29.266 CG :: 36.139 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 :: 8.746 HA :: 4.099 HB2 :: 1.953 HB3 :: 1.953 HG2 :: 2.833 HG3 :: 2.341 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.207 Ave N Shift Values>> N :: 120.68(3.68) 1.Y72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 C 0.23 F 0.19 I 0.15 E 0.1 D 0.01 M 0.01 C Shift Assignments>> C :: 175.927 CA :: 58.551 CB :: 38.072 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.879 HA :: 4.010 HB2 :: 2.905 HB3 :: 2.831 HD1 :: 6.854 HD2 :: 6.854 HE1 :: 6.557 HE2 :: 6.557 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.813 Ave N Shift Values>> N :: 120.79(4.69) 1.S73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.C80 1.C80 C Shift Assignments>> C :: 175.127 CA :: 61.876 CB :: 61.327 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.414 HA :: 3.462 HB2 :: 3.823 HB3 :: 3.556 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 :: 117.840 Ave N Shift Values>> N :: 116.3(3.95) 1.V74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.027 CA :: 65.397 CB :: 30.300 CG1 :: 21.906 CG2 :: 20.029 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 :: 7.363 HA :: 3.584 HB :: 2.223 HG11 :: 1.007 HG12 :: 1.007 HG13 :: 1.007 HG21 :: 0.861 HG22 :: 0.861 HG23 :: 0.861 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.439 Ave N Shift Values>> N :: 121.02(4.96) 1.F75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.25 Y 0.17 F 0.09 I 0.08 M 0.04 K 0.02 N 0.01 C Shift Assignments>> C :: 176.127 CA :: 57.851 CB :: 36.863 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 :: 7.282 HA :: 4.562 HB2 :: 3.171 HB3 :: 3.425 HD1 :: 6.999 HD2 :: 6.999 HE1 :: 6.961 HE2 :: 6.961 HZ :: 6.813 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 :: 122.766 Ave N Shift Values>> N :: 120.69(4.18) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 A 0.17 L 0.07 C Shift Assignments>> C :: 178.927 CA :: 56.891 CB :: 39.917 CG :: 24.767 CD1 :: 25.255 CD2 :: 19.990 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 :: 7.823 HA :: 3.445 HB2 :: 1.715 HB3 :: 0.921 HG :: 0.982 HD11 :: 0.555 HD12 :: 0.555 HD13 :: 0.555 HD21 :: 0.420 HD22 :: 0.420 HD23 :: 0.420 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 115.619 Ave N Shift Values>> N :: 121.98(4.07) 1.T77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.427 CA :: 66.127 CB :: 67.585 CG2 :: 21.613 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 :: 7.858 HA :: 3.665 HB :: 4.167 HG1 :: 5.163 HG21 :: 1.123 HG22 :: 1.123 HG23 :: 1.123 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 :: 113.417 Ave N Shift Values>> N :: 115.7(5.05) 1.M78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.4 C Shift Assignments>> C :: 179.127 CA :: 58.780 CB :: 31.501 CG :: 30.622 CE :: 15.533 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 :: 7.970 HA :: 3.935 HB2 :: 2.309 HB3 :: 2.156 HG2 :: 2.693 HG3 :: 2.464 HE1 :: 2.004 HE2 :: 2.004 HE3 :: 2.004 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 :: 122.745 Ave N Shift Values>> N :: 120.1(3.88) 1.L79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 L 0.33 A 0.08 C Shift Assignments>> C :: 178.427 CA :: 56.843 CB :: 41.099 CG :: 24.900 CD1 :: 24.439 CD2 :: 21.251 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 :: 7.898 HA :: 3.870 HB2 :: 1.038 HB3 :: 1.650 HG :: 1.013 HD11 :: 0.070 HD12 :: 0.070 HD13 :: 0.070 HD21 :: 0.532 HD22 :: 0.532 HD23 :: 0.532 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 :: 120.989 Ave N Shift Values>> N :: 121.98(4.07) 1.C80 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> I 0.46 P 0.39 C 0.06 V 0.04 HN Overlap>> 1.S73 1.S73 C Shift Assignments>> C :: 175.927 CA :: 64.044 CB :: 25.626 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.400 HA :: 3.830 HB2 :: 2.715 HB3 :: 3.162 HG :: 2.395(A) 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 :: 117.746 Ave N Shift Values>> N :: 119.95(4.79) 1.M81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 M 0.45 A 0.01 C Shift Assignments>> C :: 177.327 CA :: 57.601 CB :: 30.668 CG :: 31.744 CE :: 16.149 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 :: 8.295 HA :: 4.023 HB2 :: 2.203 HB3 :: 2.126 HG2 :: 2.807 HG3 :: 2.670 HE1 :: 2.060 HE2 :: 2.060 HE3 :: 2.060 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 :: 117.598 Ave N Shift Values>> N :: 120.1(3.88) 1.A82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.43 C 0.01 I 0.01 C Shift Assignments>> C :: 179.627 CA :: 53.856 CB :: 16.794 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.624 HA :: 4.061 HB1 :: 1.386 HB2 :: 1.386 HB3 :: 1.386 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.886 Ave N Shift Values>> N :: 123.23(3.7) 1.Y83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 I 0.21 E 0.18 Y 0.14 F 0.08 V 0.03 M 0.02 K 0.02 C Shift Assignments>> C :: 178.127 CA :: 60.066 CB :: 36.546 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.476 HA :: 4.147 HB2 :: 2.849 HB3 :: 3.081 HD1 :: 7.014 HD2 :: 7.014 HE1 :: 6.666 HE2 :: 6.666 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.136 Ave N Shift Values>> N :: 120.79(4.69) 1.N84 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.27 Y 0.18 E 0.18 F 0.11 N 0.09 M 0.04 I 0.04 D 0.03 K 0.01 HN Overlap>> 1.T11 1.T11 C Shift Assignments>> C :: 175.427 CA :: 56.123 CB :: 37.387 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 :: 8.386 HA :: 4.221 HB2 :: 1.599(S) HB3 :: 2.293 HD21 :: 7.172 HD22 :: 6.405 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 :: 120.692 ND2 :: 113.576 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 C 0.22 F 0.2 D 0.07 N 0.06 I 0.06 E 0.05 L 0.03 HN Overlap>> 1.L42 1.L42 C Shift Assignments>> C :: 178.227 CA :: 56.752 CB :: 38.688 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 :: 7.611 HA :: 4.234 HB2 :: 2.459 HB3 :: 2.613 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 :: 118.378 Ave N Shift Values>> N :: 120.73(4.2) 1.F86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.22 I 0.15 E 0.15 F 0.14 M 0.02 K 0.01 C Shift Assignments>> C :: 176.627 CA :: 58.743 CB :: 37.488 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 :: 7.538 HA :: 4.291 HB2 :: 3.035 HB3 :: 2.984 HD1 :: 6.965 HD2 :: 6.965 HE1 :: 7.080 HE2 :: 7.080 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 :: 118.712 Ave N Shift Values>> N :: 120.69(4.18) 1.F87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 I 0.23 C 0.22 F 0.18 E 0.08 C Shift Assignments>> C :: 176.627 CA :: 59.554 CB :: 38.017 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 :: 8.132 HA :: 3.906 HB2 :: 2.957 HB3 :: 3.030 HD1 :: 6.740 HD2 :: 6.740 HE1 :: 6.809 HE2 :: 6.809 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 :: 121.649 Ave N Shift Values>> N :: 120.69(4.18) 1.L88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.33 A 0.14 C Shift Assignments>> C :: 177.627 CA :: 55.078 CB :: 41.226 CG :: 25.583 CD1 :: 24.954 CD2 :: 21.783 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 :: 7.953 HA :: 3.775 HB2 :: 1.320 HB3 :: 1.674 HG :: 1.708 HD11 :: 0.824 HD12 :: 0.824 HD13 :: 0.824 HD21 :: 0.697 HD22 :: 0.697 HD23 :: 0.697 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 :: 118.897 Ave N Shift Values>> N :: 121.98(4.07) 1.E89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.21 K 0.21 Q 0.2 I 0.03 R 0.02 M 0.02 HN Overlap>> 1.E36 1.E36 C Shift Assignments>> C :: 176.127 CA :: 56.926 CB :: 28.567 CG :: 34.941 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 :: 7.475 HA :: 3.914 HB2 :: 1.879 HB3 :: 1.879 HG2 :: 2.207 HG3 :: 2.150 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 :: 119.332 Ave N Shift Values>> N :: 120.68(3.68) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.22 L 0.12 C 0.12 F 0.08 Y 0.07 K 0.04 C Shift Assignments>> C :: 175.227 CA :: 53.593 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 :: 7.750 HA :: 4.370 HB2 :: 2.227 HB3 :: 2.381 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 :: 118.945 Ave N Shift Values>> N :: 120.73(4.2) 1.N91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.56 C 0.18 D 0.11 Y 0.05 F 0.03 E 0.01 L 0.01 M 0.01 C Shift Assignments>> C :: 173.027 CA :: 52.041 CB :: 38.072 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.681 HA :: 4.495 HB2 :: 2.200 HB3 :: 2.468 HD21 :: 6.564 HD22 :: 7.082 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.171 ND2 :: 114.444 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.39 R 0.16 M 0.03 C Shift Assignments>> CA :: 56.374 CB :: 32.449 CG :: 23.767 CD :: 28.272 CE :: 41.283 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 :: 7.487 HA :: 3.906 HB2 :: 1.667 HB3 :: 1.586 HG2 :: 1.232 HG3 :: 1.232 HD2 :: 1.506 HD3 :: 1.506 HE2 :: 2.832 HE3 :: 2.832 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 :: 126.044 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 88 #Clerical: 0 #Suspicious: 2 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 92 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 92 #Suspicious: 0 C Shift Results: #Consistent: 393 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 673 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 2 N Shift Results: #Consistent: 93 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S20 HB3 = 2.266(S), Expected = 3.87, Std = 0.3100, ChiSquare = 2.2890e-07 1.L37 HA = 2.280(A), Expected = 4.32, Std = 0.4700, ChiSquare = 1.4221e-05 1.C80 HG = 2.395(A), Expected = 1.66, Std = 0.4800, ChiSquare = 1.2571e-01 1.N84 HB2 = 1.599(S), Expected = 2.80, Std = 0.3400, ChiSquare = 4.1188e-04