Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.298 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.276 HA2 :: 4.219 HA3 :: 3.983 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 119.556 Ave N Shift Values>> N :: 109.91(4.29) 1.H2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 HN Overlap>> 1.M23 1.M23 1.V76 1.K45 1.V76 1.K45 C Shift Assignments>> CB :: 31.017 CD2 :: 119.738 CE1 :: 137.988 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 :: 7.929 HD2 :: 7.054 HE1 :: 7.946 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 :: 118.946 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.39 C 0.34 Q 0.16 E 0.05 K 0.04 C Shift Assignments>> C :: 176.240 CA :: 55.681 CB :: 33.063 CG :: 32.095 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 :: 4.537 HG2 :: 2.632 HG3 :: 2.632 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.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.07 R 0.02 C Shift Assignments>> C :: 174.348 CA :: 45.418 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.155 HA2 :: 4.031 HA3 :: 4.031 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.673 Ave N Shift Values>> N :: 109.91(4.29) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 M 0.1 K 0.07 Q 0.04 C Shift Assignments>> C :: 177.037 CA :: 57.098 CB :: 30.282 CG :: 36.361 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 :: 8.351 HA :: 4.275 HB2 :: 1.954 HB3 :: 1.954 HG2 :: 2.303 HG3 :: 2.303 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 :: 120.605 Ave N Shift Values>> N :: 120.68(3.68) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 K 0.1 M 0.07 Q 0.05 C Shift Assignments>> C :: 176.799 CA :: 57.344 CB :: 29.842 CG :: 36.256 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 :: 8.641 HA :: 4.248 HB2 :: 1.981 HB3 :: 1.981 HG2 :: 2.277 HG3 :: 2.277 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 :: 121.425 Ave N Shift Values>> N :: 120.68(3.68) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.24 E 0.11 M 0.06 R 0.05 HN Overlap>> 1.N9 1.E18 1.N9 1.E18 1.R44 1.R44 C Shift Assignments>> C :: 175.537 CA :: 56.292 CB :: 29.164 CG :: 33.767 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 :: 8.304 HG2 :: 2.223 HG3 :: 2.223 HE21 :: 7.471 HE22 :: 6.833 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 :: 120.185 NE2 :: 112.332 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.32 F 0.27 C 0.25 E 0.05 D 0.03 L 0.02 N 0.01 C Shift Assignments>> C :: 175.728 CA :: 58.138 CB :: 38.766 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 :: 8.221 HA :: 4.606 HB2 :: 3.105 HB3 :: 2.920 HD1 :: 7.148 HD2 :: 7.148 HE1 :: 6.808 HE2 :: 6.808 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 :: 120.918 Ave N Shift Values>> N :: 120.79(4.69) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.18 C 0.16 Y 0.09 F 0.07 L 0.03 E 0.01 HN Overlap>> 1.Q7 1.R44 1.Q7 1.R44 C Shift Assignments>> C :: 175.439 CA :: 53.435 CB :: 38.790 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 :: 8.288 HA :: 4.654 HB2 :: 2.782 HB3 :: 2.763 HD21 :: 7.587 HD22 :: 6.931 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 :: 120.180 ND2 :: 112.465 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.38 G 0.09 K 0.07 HN Overlap>> 1.V20 1.V20 1.Q12 1.Q12 C Shift Assignments>> C :: 176.244 CA :: 57.023 CB :: 30.535 CG :: 26.992 CD :: 43.525 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 :: 8.128 HA :: 4.171 HB2 :: 1.706 HB3 :: 1.706 HG2 :: 1.442 HG3 :: 1.442 HD2 :: 3.135 HD3 :: 3.135 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 :: 121.014 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.Y11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.31 C 0.26 F 0.24 E 0.09 D 0.02 L 0.01 N 0.01 M 0.01 C Shift Assignments>> C :: 175.929 CA :: 58.219 CB :: 38.365 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 :: 8.108 HA :: 4.543 HB2 :: 3.102 HB3 :: 2.966 HD1 :: 7.081 HD2 :: 7.081 HE1 :: 6.808 HE2 :: 6.808 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 :: 119.776 Ave N Shift Values>> N :: 120.79(4.69) 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.23 E 0.11 M 0.08 R 0.04 HN Overlap>> 1.V20 1.R10 1.V20 1.R10 C Shift Assignments>> C :: 175.917 CA :: 56.240 CB :: 29.463 CG :: 33.711 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 :: 8.050 HA :: 4.269 HB2 :: 1.927 HB3 :: 1.927 HG2 :: 2.288 HG3 :: 2.288 HE21 :: 7.423 HE22 :: 6.828 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 :: 120.992 NE2 :: 112.057 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.24 E 0.11 M 0.08 R 0.05 HN Overlap>> 1.Y68 1.Y68 C Shift Assignments>> C :: 175.644 CA :: 56.242 CB :: 29.394 CG :: 33.672 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 :: 8.065 HA :: 4.202 HB2 :: 1.953 HB3 :: 1.953 HG2 :: 2.238 HG3 :: 2.238 HE21 :: 7.419 HE22 :: 6.827 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 :: 120.539 NE2 :: 112.102 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 176.382 CA :: 57.958 CB :: 38.983 CD1 :: 133.111 CD2 :: 133.111 CE1 :: 118.072 CE2 :: 118.072 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 :: 8.212 HA :: 4.572 HB2 :: 3.101 HB3 :: 2.942 HD1 :: 7.101 HD2 :: 7.101 HE1 :: 6.789 HE2 :: 6.789 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 :: 120.582 Ave N Shift Values>> N :: 120.79(4.69) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.07 R 0.02 C Shift Assignments>> C :: 173.776 CA :: 45.407 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.405 HA2 :: 3.933 HA3 :: 3.933 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.724 Ave N Shift Values>> N :: 109.91(4.29) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.7 M 0.24 C 0.02 L 0.01 HN Overlap>> 1.E78 1.L21 1.L37 1.E78 1.L21 1.L37 C Shift Assignments>> C :: 178.147 CA :: 53.034 CB :: 19.392 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.160 HA :: 4.302 HB1 :: 1.426 HB2 :: 1.426 HB3 :: 1.426 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.489 Ave N Shift Values>> N :: 123.23(3.7) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.4 K 0.08 M 0.06 Q 0.02 C Shift Assignments>> C :: 177.000 CA :: 57.837 CB :: 29.881 CG :: 36.552 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 :: 8.612 HA :: 4.169 HB2 :: 2.020 HB3 :: 2.020 HG2 :: 2.322 HG3 :: 2.322 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 :: 119.373 Ave N Shift Values>> N :: 120.68(3.68) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 K 0.09 M 0.07 Q 0.05 HN Overlap>> 1.Q7 1.Q7 C Shift Assignments>> C :: 177.015 CA :: 57.641 CB :: 29.980 CG :: 36.223 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 :: 8.413 HA :: 4.210 HB2 :: 2.006 HB3 :: 2.006 HG2 :: 2.291 HG3 :: 2.291 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 :: 120.184 Ave N Shift Values>> N :: 120.68(3.68) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 C 0.22 K 0.12 Q 0.11 E 0.09 H 0.08 L 0.06 P 0.04 C Shift Assignments>> C :: 175.552 CA :: 59.819 CB :: 27.554 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.253 HA :: 4.381 HB2 :: 2.942 HB3 :: 2.942 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 119.775 Ave N Shift Values>> N :: 119.95(4.79) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 HN Overlap>> 1.R10 1.Q12 1.R10 1.Q12 C Shift Assignments>> C :: 173.904 CA :: 64.113 CB :: 32.316 CG1 :: 20.951 CG2 :: 21.084 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 :: 8.051 HA :: 3.939 HB :: 2.092 HG11 :: 0.930 HG12 :: 0.930 HG13 :: 0.930 HG21 :: 0.903 HG22 :: 0.903 HG23 :: 0.903 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 :: 121.008 Ave N Shift Values>> N :: 121.02(4.96) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.23 K 0.19 A 0.05 HN Overlap>> 1.A16 1.E78 1.A16 1.E78 1.L37 1.L37 C Shift Assignments>> CA :: 54.565 CB :: 41.542 CD2 :: 22.842 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 :: 8.190 HA :: 4.648 HB2 :: 1.728 HB3 :: 1.563 HD11 :: 0.928 HD12 :: 0.928 HD13 :: 0.928 HD21 :: 0.864 HD22 :: 0.864 HD23 :: 0.864 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.470 Ave N Shift Values>> N :: 121.98(4.07) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 C 0.25 K 0.24 E 0.13 M 0.05 R 0.05 C Shift Assignments>> C :: 176.428 CA :: 56.800 CB :: 29.116 CG :: 33.918 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 :: 8.322 HA :: 4.046 HE21 :: 7.528 HE22 :: 6.806 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 :: 120.999 NE2 :: 112.059 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.M23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.41 A 0.11 HN Overlap>> 1.H2 1.V76 1.K45 1.H2 1.V76 1.K45 C Shift Assignments>> C :: 176.558 CA :: 55.842 CB :: 32.712 CG :: 32.065 CE :: 16.999 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 :: 7.958 HA :: 4.487 HB2 :: 2.221 HB3 :: 2.062 HG2 :: 2.602 HG3 :: 2.602 HE1 :: 2.098 HE2 :: 2.098 HE3 :: 2.098 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 :: 118.950 Ave N Shift Values>> N :: 120.1(3.88) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.799 CA :: 45.547 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.549 HA2 :: 4.163 HA3 :: 3.919 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.724 Ave N Shift Values>> N :: 109.91(4.29) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 172.658 CA :: 45.087 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.216 HA2 :: 4.455 HA3 :: 3.921 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.443 Ave N Shift Values>> N :: 109.91(4.29) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 V 0.41 C Shift Assignments>> C :: 172.923 CA :: 59.864 CB :: 35.551 CG1 :: 21.587 CG2 :: 21.165 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 :: 8.726 HA :: 4.533 HB :: 2.101 HG11 :: 1.060 HG12 :: 1.060 HG13 :: 1.060 HG21 :: 1.049 HG22 :: 1.049 HG23 :: 1.049 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.467 Ave N Shift Values>> N :: 121.02(4.96) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 C 0.16 G 0.07 A 0.04 K 0.01 C Shift Assignments>> C :: 176.746 CA :: 53.134 CB :: 42.926 CD1 :: 25.169 CD2 :: 23.418 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 :: 8.201 HA :: 5.057 HB2 :: 1.498 HB3 :: 1.260 HG :: 1.618 HD11 :: 0.848 HD12 :: 0.848 HD13 :: 0.848 HD21 :: 0.777 HD22 :: 0.777 HD23 :: 0.777 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.428 Ave N Shift Values>> N :: 121.98(4.07) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 K 0.17 M 0.16 R 0.13 E 0.1 H 0.1 Q 0.06 V 0.05 C Shift Assignments>> CA :: 57.728 CB :: 32.175 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.902 HA :: 4.158 HB2 :: 3.390 HB3 :: 2.949 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 :: 127.173 Ave N Shift Values>> N :: 119.95(4.79) 1.P29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 177.459 CA :: 62.872 CB :: 32.813 CG :: 27.052 CD :: 50.587 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 :: 4.410 HB2 :: 2.070 HB3 :: 2.004 HG2 :: 1.484 HG3 :: 1.492 HD2 :: 3.817 HD3 :: 3.631 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.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.27 K 0.21 L 0.09 G 0.03 C Shift Assignments>> CA :: 55.102 CB :: 29.469 CG :: 26.506 CD :: 42.850 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 :: 9.132 HA :: 4.087 HB2 :: 1.722 HB3 :: 1.722 HG2 :: 1.342 HG3 :: 1.221 HD2 :: 2.738 HD3 :: 2.442 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 :: 127.589 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.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 177.828 CA :: 64.202 CB :: 31.518 CG :: 27.689 CD :: 51.089 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 :: 4.242 HB2 :: 2.258 HB3 :: 1.843 HG2 :: 2.056 HG3 :: 1.969 HD2 :: 3.438 HD3 :: 3.991 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.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 173.340 CA :: 45.272 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.773 HA2 :: 4.065 HA3 :: 3.706 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.942 Ave N Shift Values>> N :: 109.91(4.29) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.16 R 0.12 V 0.1 H 0.1 K 0.09 Q 0.09 P 0.03 M 0.02 C Shift Assignments>> CA :: 60.515 CB :: 29.641 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.749 HA :: 4.528 HB2 :: 3.046 HB3 :: 2.560 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 :: 123.343 Ave N Shift Values>> N :: 119.95(4.79) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 HN Overlap>> 1.G36 1.G36 C Shift Assignments>> C :: 173.849 CA :: 46.225 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.351 HA2 :: 4.120 HA3 :: 3.911 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.570 Ave N Shift Values>> N :: 109.91(4.29) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.3 L 0.05 C 0.05 V 0.01 C Shift Assignments>> C :: 176.818 CA :: 53.757 CB :: 20.271 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.591 HA :: 4.091 HB1 :: 1.429 HB2 :: 1.429 HB3 :: 1.429 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.109 Ave N Shift Values>> N :: 123.23(3.7) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 HN Overlap>> 1.G34 1.G34 C Shift Assignments>> C :: 177.324 CA :: 45.847 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.348 HA2 :: 4.412 HA3 :: 3.479 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.607 Ave N Shift Values>> N :: 109.91(4.29) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 G 0.49 HN Overlap>> 1.A16 1.E78 1.L21 1.A16 1.E78 1.L21 C Shift Assignments>> C :: 177.064 CB :: 44.730 CG :: 27.405 CD1 :: 25.826 CD2 :: 24.055 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 :: 8.190 HA :: 4.753 HB2 :: 1.426 HB3 :: 1.789 HG :: 1.806 HD11 :: 1.085 HD12 :: 1.085 HD13 :: 1.085 HD21 :: 1.141 HD22 :: 1.141 HD23 :: 1.141 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.541 Ave N Shift Values>> N :: 121.98(4.07) 1.L38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 C 0.17 G 0.04 K 0.01 HN Overlap>> 1.F77 1.F77 C Shift Assignments>> CA :: 51.755 CB :: 42.309 CD1 :: 24.800 CD2 :: 24.800 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 :: 8.210 HA :: 4.981 HB2 :: 1.705 HB3 :: 1.448 HG :: 1.555 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.280 Ave N Shift Values>> N :: 121.98(4.07) 1.P39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.647 CA :: 62.130 CB :: 32.686 CG :: 27.353 CD :: 50.373 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 :: 4.600 HB2 :: 2.229 HB3 :: 2.041 HG2 :: 1.890 HG3 :: 1.738 HD2 :: 3.769 HD3 :: 3.565 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.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 Q 0.17 K 0.15 C 0.14 R 0.12 E 0.11 M 0.05 L 0.02 C Shift Assignments>> CA :: 55.067 CB :: 29.310 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 :: 8.631 HA :: 4.485 HB2 :: 1.865 HB3 :: 1.865 HG2 :: 2.391 HG3 :: 2.391 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 :: 122.240 Ave N Shift Values>> N :: 120.68(3.68) 1.P41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 176.908 CA :: 64.772 CB :: 32.172 CG :: 27.606 CD :: 50.698 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.869 HB2 :: 2.323 HB3 :: 1.897 HG2 :: 2.062 HG3 :: 2.062 HD2 :: 3.861 HD3 :: 3.773 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.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.18 C 0.13 L 0.12 F 0.11 Y 0.1 K 0.04 C Shift Assignments>> C :: 175.265 CA :: 54.480 CB :: 40.139 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 :: 8.486 HA :: 4.456 HB2 :: 2.795 HB3 :: 2.736 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 :: 114.895 Ave N Shift Values>> N :: 120.73(4.2) 1.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 C 0.24 K 0.19 M 0.19 E 0.06 R 0.03 C Shift Assignments>> CA :: 54.877 CB :: 30.219 CG :: 33.257 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 :: 7.280 HA :: 4.420 HB2 :: 2.106 HB3 :: 1.887 HG2 :: 2.312 HG3 :: 2.312 HE21 :: 7.626 HE22 :: 6.862 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 :: 118.523 NE2 :: 112.691 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.23 K 0.18 G 0.1 HN Overlap>> 1.N9 1.Q7 1.N9 1.Q7 C Shift Assignments>> C :: 175.581 CA :: 58.285 CB :: 32.175 CG :: 29.877 CD :: 43.504 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 :: 8.207 HA :: 4.206 HB2 :: 2.054 HB3 :: 2.054 HG2 :: 1.751 HG3 :: 1.751 HD2 :: 3.232 HD3 :: 3.536 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 :: 120.127 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.K45 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.19 M 0.04 HN Overlap>> 1.M23 1.H2 1.V76 1.M23 1.H2 1.V76 C Shift Assignments>> C :: 174.753 CA :: 56.378 CB :: 32.190 CG :: 24.554 CD :: 29.203 CE :: 41.834 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 :: 7.909 HA :: 3.985 HB2 :: 0.477(S) HB3 :: 1.351 HG2 :: 0.539 HG3 :: -0.003(S) HD2 :: 0.943 HD3 :: 0.768(S) HE2 :: 2.225(S) HE3 :: 2.225(S) 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 :: 118.935 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.52 C 0.47 C Shift Assignments>> C :: 173.589 CA :: 60.777 CB :: 32.263 CG1 :: 23.559 CG2 :: 21.145 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 :: 8.574 HA :: 3.870 HB :: 0.164(S) HG11 :: 0.503 HG12 :: 0.503 HG13 :: 0.503 HG21 :: 0.501 HG22 :: 0.501 HG23 :: 0.501 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 :: 130.468 Ave N Shift Values>> N :: 121.02(4.96) 1.T47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 173.666 CA :: 61.070 CB :: 69.693 CG2 :: 21.483 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 :: 8.098 HA :: 4.864 HB :: 3.726 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 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 :: 120.392 Ave N Shift Values>> N :: 115.7(5.05) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 E 0.17 R 0.13 K 0.12 H 0.11 Q 0.11 V 0.05 M 0.03 P 0.01 C Shift Assignments>> C :: 174.212 CA :: 59.848 CB :: 29.425 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.928 HA :: 4.581 HB2 :: 3.499 HB3 :: 3.150 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 :: 130.472 Ave N Shift Values>> N :: 119.95(4.79) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 M 0.25 E 0.25 Q 0.12 K 0.05 HN Overlap>> 1.A59 1.A59 C Shift Assignments>> C :: 175.297 CA :: 55.852 CB :: 31.404 CG :: 35.186 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 :: 7.552 HA :: 4.647 HB2 :: 2.003 HB3 :: 1.968 HG2 :: 2.143 HG3 :: 2.143 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 :: 128.705 Ave N Shift Values>> N :: 120.68(3.68) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.09 C 0.08 R 0.04 C Shift Assignments>> C :: 174.247 CA :: 45.243 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.459 HA2 :: 4.128 HA3 :: 3.916 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.953 Ave N Shift Values>> N :: 109.91(4.29) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 174.381 CA :: 45.714 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.548 HA2 :: 3.991 HA3 :: 3.991 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.074 Ave N Shift Values>> N :: 109.91(4.29) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 C 0.2 D 0.11 Y 0.09 F 0.06 E 0.04 L 0.01 M 0.01 C Shift Assignments>> C :: 175.686 CA :: 53.618 CB :: 38.009 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 :: 8.740 HA :: 4.566 HB2 :: 2.928 HB3 :: 2.849 HD21 :: 7.620 HD22 :: 6.945 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 :: 118.415 ND2 :: 112.520 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 174.323 CA :: 45.675 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.367 HA2 :: 4.101 HA3 :: 3.808 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.419 Ave N Shift Values>> N :: 109.91(4.29) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.26 R 0.08 G 0.04 A 0.01 C Shift Assignments>> C :: 177.359 CA :: 55.162 CB :: 42.742 CG :: 27.017 CD1 :: 25.061 CD2 :: 23.482 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 :: 7.703 HA :: 4.405 HB2 :: 1.671 HB3 :: 1.542 HG :: 1.612 HD11 :: 0.946 HD12 :: 0.946 HD13 :: 0.946 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 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 :: 121.020 Ave N Shift Values>> N :: 121.98(4.07) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.453 CA :: 45.438 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.265 HA2 :: 4.112 HA3 :: 4.112 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.910 Ave N Shift Values>> N :: 109.91(4.29) 1.C56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 V 0.17 K 0.13 R 0.11 M 0.1 E 0.1 H 0.07 Q 0.04 P 0.02 C Shift Assignments>> C :: 177.993 CA :: 59.541 CB :: 32.099 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 10.071 HA :: 4.928 HB2 :: 3.182 HB3 :: 3.044 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 :: 124.504 Ave N Shift Values>> N :: 119.95(4.79) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 C Shift Assignments>> C :: 173.686 CA :: 45.860 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.174 HA2 :: 4.313 HA3 :: 3.668 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.428 Ave N Shift Values>> N :: 109.91(4.29) 1.F58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.21 C 0.17 K 0.17 L 0.08 R 0.04 D 0.03 C Shift Assignments>> C :: 173.896 CA :: 58.969 CB :: 41.132 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 :: 9.036 HA :: 4.623 HB2 :: 3.516 HB3 :: 3.066 HD1 :: 7.311 HD2 :: 7.311 HE1 :: 7.286 HE2 :: 7.286 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 :: 125.130 Ave N Shift Values>> N :: 120.69(4.18) 1.A59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.07 C 0.03 HN Overlap>> 1.E49 1.E49 C Shift Assignments>> C :: 176.469 CA :: 49.817 CB :: 19.826 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.570 HA :: 5.486 HB1 :: 1.101 HB2 :: 1.101 HB3 :: 1.101 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.638 Ave N Shift Values>> N :: 123.23(3.7) 1.F60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 Y 0.4 F 0.11 G 0.04 C Shift Assignments>> C :: 172.955 CA :: 54.353 CB :: 42.246 CD1 :: 133.606 CD2 :: 133.606 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 :: 9.387 HA :: 5.204 HB2 :: 2.709 HB3 :: 2.425 HD1 :: 6.999 HD2 :: 6.999 HE1 :: 7.078 HE2 :: 7.078 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 :: 121.410 Ave N Shift Values>> N :: 120.69(4.18) 1.C61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 K 0.17 M 0.15 R 0.12 E 0.1 H 0.09 V 0.07 Q 0.07 HN Overlap>> 1.A67 1.A67 C Shift Assignments>> C :: 177.353 CA :: 58.032 CB :: 32.242 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.772 HA :: 4.754 HB2 :: 3.695 HB3 :: 2.522 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.610 Ave N Shift Values>> N :: 119.95(4.79) 1.R62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.38 G 0.18 K 0.02 C Shift Assignments>> C :: 175.657 CA :: 59.330 CB :: 31.196 CG :: 26.907 CD :: 44.038 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 :: 9.535 HA :: 4.027 HB2 :: 1.819 HB3 :: 1.786 HG2 :: 1.557 HG3 :: 1.557 HD2 :: 3.184 HD3 :: 3.239 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 :: 130.041 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.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 M 0.1 K 0.08 Q 0.07 C Shift Assignments>> C :: 177.341 CA :: 58.404 CB :: 30.501 CG :: 35.825 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 :: 8.721 HA :: 4.394 HB2 :: 2.328 HB3 :: 2.328 HG2 :: 2.315 HG3 :: 2.315 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 :: 118.534 Ave N Shift Values>> N :: 120.68(3.68) 1.C64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.15 R 0.13 M 0.12 V 0.11 E 0.1 H 0.08 Q 0.04 C Shift Assignments>> C :: 176.019 CA :: 58.858 CB :: 32.103 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.050 HA :: 4.962 HB2 :: 3.415 HB3 :: 3.126 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 :: 116.495 Ave N Shift Values>> N :: 119.95(4.79) 1.K65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.38 L 0.15 G 0.03 K 0.03 HN Overlap>> 1.S74 1.S74 C Shift Assignments>> C :: 174.742 CA :: 58.883 CB :: 28.865 CG :: 25.673 CD :: 26.049 CE :: 42.739 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 :: 8.489 HA :: 4.191 HB2 :: 1.766 HB3 :: 1.630 HG2 :: 1.450 HG3 :: 1.428 HE2 :: 3.044 HE3 :: 3.044 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 :: 117.320 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.32 M 0.22 Q 0.01 K 0.01 C Shift Assignments>> C :: 175.422 CA :: 55.285 CB :: 31.666 CG :: 36.542 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 :: 8.272 HA :: 4.721 HB2 :: 2.373 HB3 :: 2.373 HG2 :: 2.485 HG3 :: 2.485 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 :: 117.719 Ave N Shift Values>> N :: 120.68(3.68) 1.A67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.7 M 0.27 C 0.02 HN Overlap>> 1.C61 1.C61 C Shift Assignments>> C :: 177.459 CA :: 53.019 CB :: 18.548 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.766 HA :: 4.177 HB1 :: 1.611 HB2 :: 1.611 HB3 :: 1.611 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.597 Ave N Shift Values>> N :: 123.23(3.7) 1.Y68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.45 HN Overlap>> 1.Q13 1.Q13 C Shift Assignments>> CA :: 58.242 CB :: 38.531 CD1 :: 131.637 CD2 :: 131.637 CE1 :: 119.132 CE2 :: 119.132 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 :: 8.061 HA :: 4.531 HB2 :: 3.068 HB3 :: 2.954 HD1 :: 6.708 HD2 :: 6.708 HE1 :: 6.520 HE2 :: 6.520 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 :: 120.592 Ave N Shift Values>> N :: 120.79(4.69) 1.H69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.89 H 0.1 C Shift Assignments>> C :: 173.158 CA :: 51.310 CB :: 32.038 CD2 :: 126.993 CE1 :: 140.198 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>> HA :: 4.643 HB2 :: 3.011 HB3 :: 3.122 HD2 :: 6.696 HE1 :: 7.768 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) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.33 M 0.16 Q 0.08 K 0.08 C Shift Assignments>> C :: 178.838 CA :: 55.450 CB :: 30.527 CG :: 35.829 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 :: 8.796 HA :: 4.238 HB2 :: 2.140 HB3 :: 1.837 HG2 :: 2.388 HG3 :: 2.266 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 :: 120.194 Ave N Shift Values>> N :: 120.68(3.68) 1.G71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 173.634 CA :: 45.615 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.876 HA2 :: 4.082 HA3 :: 3.910 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.118 Ave N Shift Values>> N :: 109.91(4.29) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 M 0.11 K 0.07 Q 0.03 C Shift Assignments>> C :: 177.319 CA :: 56.571 CB :: 30.411 CG :: 36.411 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 :: 8.391 HA :: 4.360 HB2 :: 2.114 HB3 :: 1.908 HG2 :: 2.376 HG3 :: 2.376 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 :: 118.939 Ave N Shift Values>> N :: 120.68(3.68) 1.C73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 V 0.18 E 0.13 R 0.13 H 0.08 P 0.06 K 0.05 Q 0.05 M 0.04 C Shift Assignments>> C :: 176.052 CA :: 60.416 CB :: 30.793 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.574 HA :: 3.770 HB2 :: 2.909 HB3 :: 2.716 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 :: 123.479 Ave N Shift Values>> N :: 119.95(4.79) 1.S74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.K65 1.K65 C Shift Assignments>> C :: 174.140 CA :: 58.591 CB :: 63.626 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.541 HA :: 4.288 HB2 :: 3.784 HB3 :: 3.784 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 :: 117.297 Ave N Shift Values>> N :: 116.3(3.95) 1.A75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.19 C 0.02 L 0.01 C Shift Assignments>> C :: 177.173 CA :: 52.403 CB :: 19.546 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.092 HA :: 4.312 HB1 :: 1.331 HB2 :: 1.331 HB3 :: 1.331 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.952 Ave N Shift Values>> N :: 123.23(3.7) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 HN Overlap>> 1.M23 1.H2 1.M23 1.H2 1.K45 1.K45 C Shift Assignments>> C :: 175.784 CA :: 62.265 CB :: 32.893 CG1 :: 20.463 CG2 :: 21.127 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 :: 7.934 HA :: 4.028 HB :: 1.954 HG11 :: 0.846 HG12 :: 0.846 HG13 :: 0.846 HG21 :: 0.836 HG22 :: 0.836 HG23 :: 0.836 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.959 Ave N Shift Values>> N :: 121.02(4.96) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.43 C 0.3 F 0.25 HN Overlap>> 1.L38 1.L38 C Shift Assignments>> C :: 175.335 CA :: 57.588 CB :: 39.899 CD1 :: 133.045 CD2 :: 133.045 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 :: 8.283 HA :: 4.670 HB2 :: 3.120 HB3 :: 3.017 HD1 :: 7.252 HD2 :: 7.252 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 :: 124.298 Ave N Shift Values>> N :: 120.69(4.18) 1.E78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 M 0.15 K 0.06 Q 0.05 HN Overlap>> 1.A16 1.A16 1.L21 1.L37 1.L21 1.L37 C Shift Assignments>> C :: 175.451 CA :: 56.179 CB :: 30.676 CG :: 36.121 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 :: 8.262 HA :: 4.251 HB2 :: 1.859 HB3 :: 1.859 HG2 :: 2.235 HG3 :: 2.235 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.482 Ave N Shift Values>> N :: 120.68(3.68) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.19 C 0.02 L 0.01 C Shift Assignments>> C :: 176.767 CA :: 52.512 CB :: 19.493 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.279 HA :: 4.341 HB1 :: 1.415 HB2 :: 1.415 HB3 :: 1.415 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.363 Ave N Shift Values>> N :: 123.23(3.7) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 59.938 CB :: 65.031 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.960 HA :: 4.253 HB2 :: 3.838 HB3 :: 3.838 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 :: 121.409 Ave N Shift Values>> N :: 116.3(3.95) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 78 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 80 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 80 #Suspicious: 0 C Shift Results: #Consistent: 289 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 469 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 81 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K45 HB2 = 0.477(S), Expected = 1.79, Std = 0.2500, ChiSquare = 1.5046e-07 1.K45 HG3 = -0.003(S), Expected = 1.37, Std = 0.2900, ChiSquare = 2.1961e-06 1.K45 HD3 = 0.768(S), Expected = 1.61, Std = 0.2500, ChiSquare = 7.5716e-04 1.K45 HE2 = 2.225(S), Expected = 2.93, Std = 0.2000, ChiSquare = 4.2348e-04 1.K45 HE3 = 2.225(S), Expected = 2.93, Std = 0.2000, ChiSquare = 4.2348e-04 1.V46 HB = 0.164(S), Expected = 1.99, Std = 0.3300, ChiSquare = 3.1420e-08