Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.1 K 0.07 I 0.04 Q 0.04 C Shift Assignments>> C :: 176.140 CA :: 56.541 CB :: 30.286 CG :: 36.288 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 :: 8.476 HA :: 4.239 HB2 :: 2.014 HB3 :: 2.014 HG2 :: 2.259 HG3 :: 2.259 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.669 Ave N Shift Values>> N :: 120.68(3.68) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.21 C 0.17 Y 0.09 L 0.04 E 0.01 C Shift Assignments>> C :: 175.058 CA :: 53.375 CB :: 38.913 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 :: 8.476 HA :: 4.704 HB2 :: 2.847 HB3 :: 2.743 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.245 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.7 C 0.29 C Shift Assignments>> C :: 176.120 CA :: 61.975 CB :: 32.913 CG1 :: 20.725 CG2 :: 20.725 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.023 HA :: 4.171 HB :: 2.108 HG11 :: 1.004 HG12 :: 1.004 HG13 :: 1.004 HG21 :: 0.893 HG22 :: 0.893 HG23 :: 0.893 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 :: 119.852 Ave N Shift Values>> N :: 121.02(4.96) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.153 CA :: 58.226 CB :: 63.663 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.384 HA :: 4.452 HB2 :: 3.846 HB3 :: 3.846 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.429 Ave N Shift Values>> N :: 116.3(3.95) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 C 0.24 K 0.22 M 0.11 E 0.11 R 0.04 C Shift Assignments>> C :: 175.152 CA :: 56.164 CB :: 29.724 CG :: 33.663 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.299 HA :: 4.332 HB2 :: 2.152 HB3 :: 2.152 HG2 :: 2.491 HG3 :: 2.491 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 :: 123.721 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.23 M 0.17 E 0.15 K 0.15 R 0.01 C Shift Assignments>> C :: 175.193 CA :: 56.539 CB :: 30.474 CG :: 34.038 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.692 HA :: 4.343 HB2 :: 2.068 HB3 :: 1.980 HG2 :: 2.359 HG3 :: 2.359 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 :: 124.240 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.29 C 0.12 L 0.12 Y 0.04 K 0.03 C Shift Assignments>> C :: 175.141 CA :: 52.224 CB :: 40.600 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 :: 8.291 HA :: 5.049 HB2 :: 2.471 HB3 :: 2.320 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.809 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.19 C 0.17 K 0.16 R 0.14 H 0.12 E 0.09 Q 0.06 V 0.02 C Shift Assignments>> CA :: 56.164 CB :: 31.976 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.737 HA :: 4.584 HB2 :: 3.596 HB3 :: 2.388 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 :: 127.386 Ave N Shift Values>> N :: 119.95(4.79) 1.P9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 175.922 CA :: 63.663 CB :: 32.913 CG :: 27.099 CD :: 50.724 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 :: 4.457 HB2 :: 1.968 HB3 :: 1.968 HG2 :: 1.839 HG3 :: 1.839 HD2 :: 2.453(S) HD3 :: 2.453 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.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 175.891 CA :: 62.350 CB :: 37.226 CG1 :: 28.787 CG2 :: 16.413 CD1 :: 12.288 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 :: 8.471 HA :: 4.171 HB :: 2.150 HG12 :: 1.512 HG13 :: 1.512 HG21 :: 1.012 HG22 :: 1.012 HG23 :: 1.012 HD11 :: 0.916 HD12 :: 0.916 HD13 :: 0.916 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.858 Ave N Shift Values>> N :: 121.6(4.72) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.15 M 0.13 K 0.13 E 0.13 H 0.11 Q 0.07 V 0.05 I 0.01 C Shift Assignments>> C :: 175.683 CA :: 57.851 CB :: 31.601 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.443 HA :: 4.841 HB2 :: 3.245 HB3 :: 2.969 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 :: 115.827 Ave N Shift Values>> N :: 119.95(4.79) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 L 0.25 A 0.01 C Shift Assignments>> C :: 176.286 CA :: 56.726 CB :: 38.163 CG :: 27.474 CD1 :: 25.037 CD2 :: 22.974 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 :: 7.940 HA :: 4.241 HB2 :: 2.166 HB3 :: 1.678 HG :: 1.409 HD11 :: 0.883 HD12 :: 0.883 HD13 :: 0.883 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 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 :: 118.743 Ave N Shift Values>> N :: 121.98(4.07) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 M 0.23 Q 0.04 K 0.03 I 0.01 C Shift Assignments>> C :: 176.910 CA :: 55.224 CB :: 31.414 CG :: 36.101 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 :: 8.545 HA :: 4.700 HB2 :: 2.257 HB3 :: 2.257 HG2 :: 2.400 HG3 :: 2.270 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 :: 119.659 Ave N Shift Values>> N :: 120.68(3.68) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 K 0.19 R 0.16 D 0.15 C 0.11 Y 0.06 N 0.02 C Shift Assignments>> C :: 177.077 CA :: 55.414 CB :: 42.288 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 :: 8.705 HA :: 4.732 HB2 :: 2.709 HB3 :: 2.619 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 :: 121.813 Ave N Shift Values>> N :: 120.73(4.2) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 174.920 CA :: 59.726 CB :: 40.413 CG1 :: 28.974 CG2 :: 17.163 CD1 :: 13.788 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 :: 8.603 HA :: 4.173 HB :: 1.328 HG12 :: 1.126 HG13 :: 1.126 HG21 :: 0.370 HG22 :: 0.370 HG23 :: 0.370 HD11 :: 0.206 HD12 :: 0.206 HD13 :: 0.206 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 :: 123.686 Ave N Shift Values>> N :: 121.6(4.72) 1.H16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.53 C 0.46 C Shift Assignments>> C :: 176.609 CA :: 56.913 CB :: 30.474 CD2 :: 119.367 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.581 HA :: 4.685 HB2 :: 3.227 HB3 :: 3.227 HD2 :: 7.165 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 :: 123.042 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 175.037 CA :: 62.913 CB :: 68.912 CG2 :: 21.850 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 :: 8.241 HA :: 4.303 HB :: 4.376 HG21 :: 1.217 HG22 :: 1.217 HG23 :: 1.217 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 :: 114.128 Ave N Shift Values>> N :: 115.7(5.05) 1.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.058 CA :: 58.413 CB :: 63.100 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.160 HA :: 4.514 HB2 :: 4.022 HB3 :: 3.942 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.330 Ave N Shift Values>> N :: 116.3(3.95) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.12 G 0.05 C Shift Assignments>> C :: 176.463 CA :: 57.293 CB :: 30.474 CG :: 27.287 CD :: 43.225 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 :: 8.200 HA :: 4.233 HB2 :: 1.942 HB3 :: 1.864 HG2 :: 1.632 HG3 :: 1.632 HD2 :: 3.178 HD3 :: 3.178 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.067 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.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.63 C 0.3 M 0.04 C Shift Assignments>> C :: 175.599 CA :: 61.601 CB :: 33.476 CG1 :: 21.475 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 :: 7.789 HA :: 4.294 HB :: 2.163 HG11 :: 1.036 HG12 :: 1.036 HG13 :: 1.036 HG21 :: 1.036 HG22 :: 1.036 HG23 :: 1.036 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.329 Ave N Shift Values>> N :: 121.02(4.96) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 175.589 CA :: 62.163 CB :: 32.164 CG1 :: 21.661 CG2 :: 20.725 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.068 HA :: 4.253 HB :: 2.257 HG11 :: 1.036 HG12 :: 1.036 HG13 :: 1.036 HG21 :: 1.054 HG22 :: 1.054 HG23 :: 1.054 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.049 Ave N Shift Values>> N :: 121.02(4.96) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.14 C 0.05 L 0.05 C Shift Assignments>> C :: 176.307 CA :: 51.662 CB :: 20.725 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.303 HA :: 4.609 HB1 :: 1.271 HB2 :: 1.271 HB3 :: 1.271 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.856 Ave N Shift Values>> N :: 123.23(3.7) 1.H23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 H 0.25 Y 0.05 C Shift Assignments>> C :: 173.154 CA :: 56.164 CB :: 33.476 CD2 :: 117.199 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 :: 9.100 HA :: 4.488 HB2 :: 2.707 HB3 :: 2.516 HD2 :: 5.736 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 :: 121.613 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.63 C 0.36 C Shift Assignments>> C :: 175.859 CA :: 61.038 CB :: 31.976 CG1 :: 20.724 CG2 :: 20.537 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 :: 7.498 HA :: 4.130 HB :: 1.706 HG11 :: 0.794 HG12 :: 0.794 HG13 :: 0.794 HG21 :: 0.745 HG22 :: 0.745 HG23 :: 0.745 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 :: 126.760 Ave N Shift Values>> N :: 121.02(4.96) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.24 R 0.22 G 0.14 A 0.01 C Shift Assignments>> CA :: 54.661 CB :: 43.787 CG :: 28.224 CD1 :: 26.162 CD2 :: 23.537 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 :: 8.426 HA :: 4.461 HB2 :: 2.433 HB3 :: 1.902 HG :: 1.753 HD11 :: 1.126 HD12 :: 1.126 HD13 :: 1.126 HD21 :: 1.144 HD22 :: 1.144 HD23 :: 1.144 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 :: 127.479 Ave N Shift Values>> N :: 121.98(4.07) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 176.494 CA :: 65.350 CB :: 31.789 CG :: 28.037 CD :: 50.537 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 :: 4.302 HB2 :: 2.447 HB3 :: 1.974 HG2 :: 2.239 HG3 :: 2.106 HD2 :: 4.047 HD3 :: 3.905 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.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.16 C 0.16 R 0.15 K 0.14 H 0.13 E 0.12 Q 0.08 V 0.02 C Shift Assignments>> C :: 176.016 CA :: 56.726 CB :: 31.601 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.266 HA :: 4.407 HB2 :: 2.827 HB3 :: 2.827 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 :: 111.241 Ave N Shift Values>> N :: 119.95(4.79) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.17 R 0.11 C 0.1 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.903 CA :: 44.725 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.211 HA2 :: 4.122 HA3 :: 3.329 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.309 Ave N Shift Values>> N :: 109.91(4.29) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 H 0.41 C Shift Assignments>> C :: 173.029 CA :: 59.351 CB :: 31.224 CE1 :: 137.743 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.109 HA :: 4.622 HB2 :: 3.392 HB3 :: 2.832 HE1 :: 7.785 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 :: 121.624 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.27 L 0.2 R 0.03 C Shift Assignments>> C :: 176.380 CA :: 54.474 CB :: 45.662 CG :: 28.224 CD1 :: 25.599 CD2 :: 25.412 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 :: 8.923 HA :: 5.112 HB2 :: 1.460 HB3 :: 1.174 HG :: 1.619 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 HD21 :: 0.714 HD22 :: 0.714 HD23 :: 0.714 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 :: 120.785 Ave N Shift Values>> N :: 121.98(4.07) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 G 0.31 L 0.05 C Shift Assignments>> C :: 177.701 CA :: 53.161 CB :: 47.350 CG :: 28.224 CD1 :: 26.724 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 :: 8.586 HA :: 5.144 HB2 :: 1.874 HB3 :: 1.625 HG :: 1.867 HD11 :: 1.066 HD12 :: 1.066 HD13 :: 1.066 HD21 :: 1.066 HD22 :: 1.066 HD23 :: 1.066 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 :: 117.837 Ave N Shift Values>> N :: 121.98(4.07) 1.H32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 H 0.35 C Shift Assignments>> C :: 176.994 CA :: 59.913 CB :: 31.036 CE1 :: 139.031 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.726 HA :: 4.693 HB2 :: 3.951 HB3 :: 3.678 HE1 :: 7.356 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 :: 118.242 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.09 K 0.05 L 0.01 C Shift Assignments>> C :: 178.388 CA :: 60.476 CB :: 29.536 CG :: 27.287 CD :: 43.225 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 :: 9.564 HA :: 4.055 HB2 :: 2.008 HB3 :: 2.008 HG2 :: 1.832 HG3 :: 1.832 HD2 :: 3.295 HD3 :: 3.295 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 :: 124.900 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.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.05 C Shift Assignments>> C :: 177.285 CA :: 64.788 CB :: 67.787 CG2 :: 22.787 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 :: 8.386 HA :: 4.101 HB :: 4.254 HG21 :: 1.341 HG22 :: 1.341 HG23 :: 1.341 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 109.798 Ave N Shift Values>> N :: 115.7(5.05) 1.C35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 P 0.24 C 0.11 V 0.08 E 0.01 R 0.01 K 0.01 H 0.01 C Shift Assignments>> C :: 176.671 CA :: 63.100 CB :: 28.787 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 6.825 HA :: 4.066 HB2 :: 3.136 HB3 :: 2.924 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.057 Ave N Shift Values>> N :: 119.95(4.79) 1.Y36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.41 C Shift Assignments>> C :: 176.140 CA :: 60.101 CB :: 37.601 CD1 :: 132.466 CE1 :: 117.953 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 :: 8.484 HA :: 4.200 HB2 :: 3.099 HB3 :: 2.886 HD1 :: 6.707 HD2 :: 6.707 HE1 :: 6.530 HE2 :: 6.530 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 :: 119.972 Ave N Shift Values>> N :: 120.79(4.69) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.29 I 0.27 K 0.06 Q 0.01 C Shift Assignments>> C :: 179.574 CA :: 59.351 CB :: 28.787 CG :: 36.663 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 :: 7.925 HA :: 3.546 HB2 :: 2.158 HB3 :: 1.992 HG2 :: 2.540 HG3 :: 2.264 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.277 Ave N Shift Values>> N :: 120.68(3.68) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.32 I 0.13 K 0.11 Q 0.06 M 0.03 C Shift Assignments>> C :: 177.743 CA :: 58.788 CB :: 29.349 CG :: 35.913 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 :: 7.598 HA :: 4.041 HB2 :: 2.175 HB3 :: 2.175 HG2 :: 2.391 HG3 :: 2.274 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 :: 119.258 Ave N Shift Values>> N :: 120.68(3.68) 1.M39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 M 0.36 Q 0.11 E 0.04 K 0.03 C Shift Assignments>> C :: 178.232 CA :: 58.226 CB :: 32.351 CG :: 32.726 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 :: 7.918 HA :: 3.612 HB2 :: 2.138 HB3 :: 1.888 HG2 :: 2.245 HG3 :: 2.245 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 :: 120.952 Ave N Shift Values>> N :: 120.1(3.88) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.33 R 0.01 A 0.01 G 0.01 C Shift Assignments>> C :: 179.543 CA :: 56.726 CB :: 41.913 CG :: 25.787 CD1 :: 24.662 CD2 :: 22.975 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 :: 8.042 HA :: 3.867 HB2 :: 1.409 HB3 :: 1.283 HG :: 1.128 HD11 :: 0.562 HD12 :: 0.562 HD13 :: 0.562 HD21 :: 0.674 HD22 :: 0.674 HD23 :: 0.674 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 :: 119.191 Ave N Shift Values>> N :: 121.98(4.07) 1.K41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.15 M 0.02 C Shift Assignments>> C :: 178.305 CA :: 58.788 CB :: 32.726 CG :: 24.849 CD :: 29.536 CE :: 41.913 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 :: 7.604 HA :: 3.957 HB2 :: 1.882 HB3 :: 1.882 HG2 :: 1.498 HG3 :: 1.361 HD2 :: 1.649 HD3 :: 1.649 HE2 :: 2.910 HE3 :: 2.910 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 :: 119.815 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 M 0.11 I 0.05 K 0.05 Q 0.02 C Shift Assignments>> C :: 177.837 CA :: 56.913 CB :: 30.660 CG :: 36.476 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 :: 7.972 HA :: 4.238 HB2 :: 2.108 HB3 :: 1.749 HG2 :: 2.406 HG3 :: 2.263 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 :: 116.691 Ave N Shift Values>> N :: 120.68(3.68) 1.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 R 0.01 C Shift Assignments>> C :: 174.278 CA :: 46.037 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.022 HA2 :: 4.051 HA3 :: 3.778 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.181 Ave N Shift Values>> N :: 109.91(4.29) 1.Y44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.55 C 0.44 C Shift Assignments>> C :: 174.725 CA :: 55.976 CB :: 38.913 CD1 :: 133.408 CE1 :: 117.953 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.184 HA :: 4.787 HB2 :: 3.166 HB3 :: 3.028 HD1 :: 7.091 HD2 :: 7.091 HE1 :: 6.734 HE2 :: 6.734 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 :: 117.550 Ave N Shift Values>> N :: 120.79(4.69) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 C 0.35 K 0.16 G 0.08 C Shift Assignments>> C :: 174.902 CA :: 54.849 CB :: 32.164 CG :: 27.474 CD :: 43.412 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 :: 7.969 HA :: 4.412 HB2 :: 1.822 HB3 :: 1.627 HG2 :: 1.633 HG3 :: 1.633 HD2 :: 3.130 HD3 :: 3.130 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 :: 120.614 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.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 E 0.16 C 0.15 H 0.14 Q 0.11 M 0.1 K 0.09 V 0.02 I 0.02 C Shift Assignments>> CA :: 57.477 CB :: 30.849 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.579 HA :: 4.236 HB2 :: 3.098 HB3 :: 2.963 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.189 Ave N Shift Values>> N :: 119.95(4.79) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 178.242 CA :: 64.225 CB :: 32.913 CG :: 27.662 CD :: 51.474 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 :: 4.459 HB2 :: 2.457 HB3 :: 2.457 HG2 :: 2.054 HG3 :: 1.848 HD2 :: 4.258 HD3 :: 3.647 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.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.33 A 0.05 R 0.04 C Shift Assignments>> C :: 178.783 CA :: 55.789 CB :: 41.163 CG :: 27.287 CD1 :: 25.037 CD2 :: 22.225 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 :: 8.285 HA :: 4.191 HB2 :: 0.586 HB3 :: 0.586 HG :: 1.219 HD11 :: 0.646 HD12 :: 0.646 HD13 :: 0.646 HD21 :: 0.764 HD22 :: 0.764 HD23 :: 0.764 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 :: 119.589 Ave N Shift Values>> N :: 121.98(4.07) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.32 I 0.27 V 0.23 C 0.1 R 0.01 E 0.01 C Shift Assignments>> C :: 176.088 CA :: 63.475 CB :: 30.099 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.949 HA :: 4.281 HB2 :: 2.947 HB3 :: 2.825 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.132 Ave N Shift Values>> N :: 119.95(4.79) 1.M50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.37 Q 0.1 K 0.05 E 0.01 R 0.01 C Shift Assignments>> C :: 175.870 CA :: 55.601 CB :: 32.164 CG :: 31.976 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 :: 7.717 HA :: 4.332 HB2 :: 2.446 HB3 :: 1.968 HG2 :: 2.530 HG3 :: 2.449 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 118.057 Ave N Shift Values>> N :: 120.1(3.88) 1.H51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.55 C 0.43 C Shift Assignments>> C :: 174.267 CA :: 55.601 CB :: 30.661 CD2 :: 120.654 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.965 HA :: 4.709 HB2 :: 3.225 HB3 :: 3.102 HD2 :: 7.115 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 :: 119.437 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 59.913 CB :: 64.788 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.967 HA :: 4.280 HB2 :: 3.888 HB3 :: 3.888 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 :: 122.666 Ave N Shift Values>> N :: 116.3(3.95) 2.ZN1 Overall Status: Residue type not supported. ########################################################################### Overall Results: #Consistent: 51 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 52 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 52 #Suspicious: 0 C Shift Results: #Consistent: 215 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 344 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P9 HD2 = 2.453(S), Expected = 3.64, Std = 0.3600, ChiSquare = 9.7646e-04