Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.4HJ39 Overall Status: Residue type 4HJ not supported. 1.D1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.23 N 0.11 K 0.1 F 0.1 Y 0.07 R 0.01 C Shift Assignments>> C :: 176.262 CA :: 54.291 CB :: 41.082 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.561 HA :: 4.646 HB2 :: 2.746 HB3 :: 2.676 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.878 Ave N Shift Values>> N :: 120.65(3.86) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.18 Y 0.09 F 0.09 L 0.05 M 0.01 E 0.01 C Shift Assignments>> C :: 175.877 CA :: 53.57 CB :: 38.66 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.415 HA :: 4.728 HB2 :: 2.874 HB3 :: 2.808 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.829 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.8 G 0.11 K 0.07 HN Overlap>> 1.L15 1.A5 1.L15 1.A5 C Shift Assignments>> CA :: 57.723 CB :: 30.262 CG :: 26.882 CD :: 43.359 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.338 HA :: 4.218 HB2 :: 1.851 HB3 :: 1.851 HG2 :: 1.625 HG3 :: 1.625 HD2 :: 3.202 HD3 :: 3.202 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.04 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.H4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.51 H 0.48 C Shift Assignments>> CA :: 58.376 CB :: 30.352 CD2 :: 119.256 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.39 HA :: 4.575 HB2 :: 3.272 HB3 :: 3.149 HD2 :: 7.026 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.569 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.67 M 0.31 I 0.01 HN Overlap>> 1.R3 1.L15 1.R3 1.L15 C Shift Assignments>> C :: 179.956 CA :: 54.286 CB :: 18.815 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.427 HA :: 4.188 HB1 :: 1.581 HB2 :: 1.581 HB3 :: 1.581 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.055 Ave N Shift Values>> N :: 123.23(3.54) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.45 I 0.03 C Shift Assignments>> CA :: 55.05 CB :: 18.336 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.397 HA :: 4.276 HB1 :: 1.571 HB2 :: 1.571 HB3 :: 1.571 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.616 Ave N Shift Values>> N :: 123.23(3.54) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.25 D 0.18 L 0.14 N 0.05 I 0.04 K 0.03 HN Overlap>> 1.R14 1.R14 C Shift Assignments>> CA :: 56.649 CB :: 40.145 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.305 HA :: 4.832 HB2 :: 2.923 HB3 :: 2.923 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.761 Ave N Shift Values>> N :: 120.65(3.86) 1.Y8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 176.215 CA :: 61.89 CB :: 38.556 CD1 :: 132.817 CD2 :: 132.817 CE1 :: 117.803 CE2 :: 117.803 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.662 HA :: 4.055 HB2 :: 3.009 HB3 :: 3.009 HD1 :: 6.672 HD2 :: 6.672 HE1 :: 7.009 HE2 :: 7.009 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.921 Ave N Shift Values>> N :: 120.52(4.2) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.29 R 0.27 I 0.03 E 0.02 M 0.02 P 0.01 C Shift Assignments>> C :: 178.263 CA :: 59.121 CB :: 27.518 CG :: 33.242 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.23 HA :: 3.83 HB2 :: 2.226 HB3 :: 2.226 HG2 :: 2.496 HG3 :: 2.496 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.709 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.28 E 0.27 I 0.09 R 0.02 M 0.01 C Shift Assignments>> C :: 177.48 CA :: 59.071 CB :: 28.888 CG :: 34.783 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.998 HA :: 4.098 HB2 :: 2.446 HB3 :: 2.364 HG2 :: 2.661 HG3 :: 2.661 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.536 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 K 0.43 C Shift Assignments>> CA :: 58.095 CB :: 41.718 CD1 :: 27.113 CD2 :: 23.616 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.015 HA :: 3.439 HB2 :: 1.904 HB3 :: 1.338 HD11 :: 0.977 HD12 :: 0.977 HD13 :: 0.977 HD21 :: 0.064 HD22 :: 0.064 HD23 :: 0.064 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.913 Ave N Shift Values>> N :: 121.86(3.9) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 R 0.27 K 0.11 C Shift Assignments>> C :: 177.48 CA :: 60.24 CB :: 29.861 CG :: 29.942 CD :: 43.643 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.973 HA :: 3.397 HB2 :: 1.579 HB3 :: 1.579 HG2 :: 1.21 HG3 :: 1.21 HD2 :: 3.028 HD3 :: 3.028 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.667 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.34 K 0.07 Q 0.02 M 0.01 C Shift Assignments>> CA :: 59.525 CB :: 29.41 CG :: 36.652 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.145 HA :: 3.83 HB2 :: 2.008 HB3 :: 2.111 HG2 :: 2.271 HG3 :: 2.459 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.926 Ave N Shift Values>> N :: 120.67(3.48) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.73 K 0.19 G 0.07 HN Overlap>> 1.D7 1.D7 C Shift Assignments>> C :: 179.27 CA :: 59.03 CB :: 30.091 CG :: 28.063 CD :: 43.037 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.265 HA :: 4.141 HB2 :: 1.979 HB3 :: 1.979 HG2 :: 1.837 HG3 :: 1.647 HD2 :: 2.757 HD3 :: 2.989 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.785 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 R 0.26 G 0.03 HN Overlap>> 1.R3 1.R3 1.A5 1.A5 C Shift Assignments>> C :: 178.766 CA :: 58.589 CB :: 42.536 CG :: 26.94 CD1 :: 26.662 CD2 :: 24.212 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.384 HA :: 4.101 HB2 :: 0.952 HB3 :: 1.737 HG :: 1.338 HD11 :: 0.321 HD12 :: 0.321 HD13 :: 0.321 HD21 :: 0.446 HD22 :: 0.446 HD23 :: 0.446 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.113 Ave N Shift Values>> N :: 121.86(3.9) 1.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.L75 1.L75 C Shift Assignments>> C :: 177.984 CA :: 66.197 CB :: 37.796 CG1 :: 30.628 CG2 :: 17.23 CD1 :: 14.147 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.905 HA :: 3.34 HB :: 1.868 HG21 :: 0.758 HG22 :: 0.758 HG23 :: 0.758 HD11 :: 0.722 HD12 :: 0.722 HD13 :: 0.722 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.57 Ave N Shift Values>> N :: 121.46(4.28) 1.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 Q 0.38 R 0.09 E 0.07 M 0.04 I 0.02 C Shift Assignments>> C :: 179.376 CA :: 58.432 CB :: 28.722 CG :: 33.619 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.282 HA :: 4.161 HB2 :: 2.199 HB3 :: 2.199 HG2 :: 2.429 HG3 :: 2.551 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.386 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.64 I 0.19 M 0.08 K 0.04 Q 0.02 C Shift Assignments>> C :: 178.395 CA :: 59.393 CB :: 30.477 CG :: 36.662 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.811 HA :: 4.03 HB2 :: 2.117 HB3 :: 2.117 HG2 :: 2.449 HG3 :: 2.231 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.289 Ave N Shift Values>> N :: 120.67(3.48) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 L 0.36 HN Overlap>> 1.Y62 1.Y62 C Shift Assignments>> C :: 176.138 CA :: 54.115 CB :: 41.35 CD1 :: 21.576 CD2 :: 26.066 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.104 HA :: 4.382 HB2 :: 1.772 HB3 :: 1.693 HG :: 1.511 HD11 :: 0.688 HD12 :: 0.688 HD13 :: 0.688 HD21 :: 0.678 HD22 :: 0.678 HD23 :: 0.678 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.14 Ave N Shift Values>> N :: 121.86(3.9) 1.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 E 0.17 Y 0.1 M 0.1 F 0.07 D 0.03 K 0.02 C Shift Assignments>> C :: 174.288 CA :: 53.952 CB :: 36.926 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.79 HA :: 4.451 HB2 :: 2.743 HB3 :: 3.151 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.74 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.27 A 0.14 R 0.03 HN Overlap>> 1.S78 1.S78 C Shift Assignments>> C :: 176.54 CA :: 53.113 CB :: 44.723 CG :: 26.614 CD1 :: 26.954 CD2 :: 22.477 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.743 HA :: 4.807 HB2 :: 1.425 HB3 :: 1.537 HD11 :: 0.71 HD12 :: 0.71 HD13 :: 0.71 HD21 :: 0.803 HD22 :: 0.803 HD23 :: 0.803 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.167 Ave N Shift Values>> N :: 121.86(3.9) 1.T22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 59.532 CB :: 68.634 CG2 :: 21.759 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.991 HA :: 4.806 HB :: 4.564 HG21 :: 1.251 HG22 :: 1.251 HG23 :: 1.251 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.801 Ave N Shift Values>> N :: 115.42(4.75) 1.P23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 65.653 CB :: 31.762 CG :: 27.782 CD :: 50.23 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.077 HB2 :: 2.378 HB3 :: 1.935 HG2 :: 2.216 HG3 :: 2.016 HD2 :: 3.875 HD3 :: 3.875 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.31 E 0.13 R 0.1 I 0.04 M 0.01 C Shift Assignments>> CA :: 57.896 CB :: 27.971 CG :: 34.244 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.998 HA :: 4.097 HB2 :: 2.043 HB3 :: 2.043 HG2 :: 2.39 HG3 :: 2.483 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 112.861 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.37 Q 0.28 E 0.26 K 0.07 C Shift Assignments>> C :: 175.595 CA :: 56.42 CB :: 31.149 CG :: 34.691 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.654 HA :: 4.184 HB2 :: 2.153 HB3 :: 2.153 HG2 :: 2.358 HG3 :: 2.358 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.463 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 A 0.08 R 0.07 C Shift Assignments>> CA :: 53.979 CB :: 41.823 CG :: 26.879 CD1 :: 26.458 CD2 :: 22.995 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.268 HA :: 4.379 HB2 :: 1.72 HB3 :: 1.001 HG :: 1.255 HD11 :: 0.634 HD12 :: 0.634 HD13 :: 0.634 HD21 :: 0.641 HD22 :: 0.641 HD23 :: 0.641 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.715 Ave N Shift Values>> N :: 121.86(3.9) 1.H27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.56 W 0.43 C Shift Assignments>> CA :: 54.768 CB :: 31.33 CE1 :: 137.492 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.17 HA :: 4.83 HB2 :: 3.263 HB3 :: 3.156 HE1 :: 8.073 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 124.732 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 K 0.19 Q 0.15 M 0.04 I 0.03 C Shift Assignments>> CA :: 55.317 CB :: 29.196 CG :: 36.047 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.805 HA :: 4.543 HB2 :: 2.248 HB3 :: 1.908 HG2 :: 1.91 HG3 :: 1.91 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 113.74 Ave N Shift Values>> N :: 120.67(3.48) 1.S30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.206 CB :: 62.807 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.472 HA :: 4.088 HB2 :: 3.724 HB3 :: 3.64 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.02 Ave N Shift Values>> N :: 116.28(3.52) 1.N31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.16 Y 0.12 F 0.11 L 0.04 E 0.02 M 0.01 C Shift Assignments>> C :: 176.885 CA :: 54.003 CB :: 38.449 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.8 HA :: 4.394 HB2 :: 2.815 HB3 :: 2.716 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 123.274 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.94 G 0.02 A 0.02 C Shift Assignments>> CA :: 57.144 CB :: 42.295 CG :: 26.405 CD1 :: 22.645 CD2 :: 23.71 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.382 HA :: 3.745 HB2 :: 1.101 HB3 :: 1.026 HG :: 1.379 HD11 :: 0.4 HD12 :: 0.4 HD13 :: 0.4 HD21 :: -0.618(S) HD22 :: -0.618(S) HD23 :: -0.618(S) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 128.761 Ave N Shift Values>> N :: 121.86(3.9) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 180.905 CA :: 63.686 CB :: 36.706 CG1 :: 28.032 CG2 :: 16.843 CD1 :: 12.474 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.672 HA :: 4.263 HB :: 2.222 HG12 :: 1.397 HG13 :: 1.54 HG21 :: 1.001 HG22 :: 1.001 HG23 :: 1.001 HD11 :: 0.856 HD12 :: 0.856 HD13 :: 0.856 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.381 Ave N Shift Values>> N :: 121.46(4.28) 1.Q34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.32 R 0.11 E 0.1 I 0.04 M 0.01 HN Overlap>> 1.W45 1.W45 C Shift Assignments>> C :: 177.706 CA :: 58.241 CB :: 28.03 CG :: 34.056 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.157 HA :: 4.003 HB2 :: 2.151 HB3 :: 1.955 HG2 :: 2.393 HG3 :: 2.393 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.8 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.16 C Shift Assignments>> C :: 176.646 CA :: 52.724 CB :: 18.615 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.441 HA :: 4.267 HB1 :: 1.41 HB2 :: 1.41 HB3 :: 1.41 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.705 Ave N Shift Values>> N :: 123.23(3.54) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.15 R 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.493 CA :: 44.972 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.459 HA2 :: 3.707 HA3 :: 4.567 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.97 Ave N Shift Values>> N :: 109.67(3.87) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 K 0.27 R 0.21 G 0.01 C Shift Assignments>> C :: 173.497 CA :: 56.214 CB :: 41.778 CD1 :: 26.723 CD2 :: 26.931 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.543 HA :: 4.251 HB2 :: 1.494 HB3 :: 1.494 HG :: 1.76 HD11 :: 0.862 HD12 :: 0.862 HD13 :: 0.862 HD21 :: 0.969 HD22 :: 0.969 HD23 :: 0.969 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.062 Ave N Shift Values>> N :: 121.86(3.9) 1.D38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.29 K 0.09 N 0.08 R 0.08 F 0.04 Y 0.02 G 0.02 C Shift Assignments>> C :: 176.23 CA :: 52.208 CB :: 42.248 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.377 HA :: 4.872 HB2 :: 2.782 HB3 :: 3.214 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 123.093 Ave N Shift Values>> N :: 120.65(3.86) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 179.524 CA :: 64.365 CB :: 37.098 CG1 :: 28.755 CG2 :: 17.304 CD1 :: 12.426 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.623 HA :: 3.847 HB :: 2.122 HG12 :: 1.646 HG13 :: 1.245 HG21 :: 0.907 HG22 :: 0.907 HG23 :: 0.907 HD11 :: 0.892 HD12 :: 0.892 HD13 :: 0.892 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.399 Ave N Shift Values>> N :: 121.46(4.28) 1.R41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.57 K 0.31 G 0.1 C Shift Assignments>> C :: 179.604 CA :: 59.59 CB :: 30.619 CG :: 28.829 CD :: 43.09 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.456 HA :: 4.091 HB2 :: 1.974 HB3 :: 1.974 HG2 :: 1.769 HG3 :: 1.769 HD2 :: 3.293 HD3 :: 3.293 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.206 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.76 R 0.21 G 0.01 C Shift Assignments>> CA :: 59.006 CB :: 41.668 CG :: 27.968 CD1 :: 25.839 CD2 :: 25.318 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.057 HA :: 4.39 HB2 :: 1.857 HB3 :: 1.857 HG :: 1.671 HD11 :: 1.016 HD12 :: 1.016 HD13 :: 1.016 HD21 :: 0.993 HD22 :: 0.993 HD23 :: 0.993 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.118 Ave N Shift Values>> N :: 121.86(3.9) 1.M43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.96 A 0.03 C Shift Assignments>> CA :: 58.015 CB :: 31.403 CG :: 32.408 CE :: 17.017 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.954 HA :: 4.282 HB2 :: 2.279 HB3 :: 2.279 HG2 :: 2.681 HG3 :: 2.681 HE1 :: 2.101 HE2 :: 2.101 HE3 :: 2.101 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.071 Ave N Shift Values>> N :: 120.09(3.57) 1.R44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.78 G 0.15 K 0.05 L 0.01 C Shift Assignments>> CA :: 59.793 CB :: 29.477 CG :: 27.597 CD :: 43.325 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.616 HA :: 4.098 HB2 :: 1.893 HB3 :: 1.801 HG2 :: 1.463 HG3 :: 1.727 HD2 :: 3.022 HD3 :: 3.022 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.697 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.W45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 HN Overlap>> 1.Q34 1.Q34 C Shift Assignments>> CA :: 61.003 CB :: 28.28 CD1 :: 125.879 CZ2 :: 113.928 CH2 :: 123.106 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.228 HA :: 4.469 HB2 :: 3.495 HB3 :: 3.257 HD1 :: 7.19 HE1 :: 11.027 HZ2 :: 6.901 HH2 :: 6.517 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.853 NE1 :: 131.116 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.91 K 0.08 C Shift Assignments>> CA :: 58.987 CB :: 40.871 CD1 :: 23.488 CD2 :: 26.06 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.654 HA :: 4.263 HB2 :: 1.494 HB3 :: 2.334 HD11 :: 0.779 HD12 :: 0.779 HD13 :: 0.779 HD21 :: 0.962 HD22 :: 0.962 HD23 :: 0.962 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.724 Ave N Shift Values>> N :: 121.86(3.9) 1.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.59 H 0.4 C Shift Assignments>> CA :: 59.804 CB :: 29.929 CD2 :: 119.415 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.916 HA :: 4.377 HB2 :: 3.281 HB3 :: 3.281 HD2 :: 7.132 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.03 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.W48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 62.607 CB :: 28.767 CD1 :: 126.497 CE3 :: 120.176 CZ2 :: 113.351 CZ3 :: 121.919 CH2 :: 123.788 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.12 HA :: 4.013 HB2 :: 3.745 HB3 :: 3.021 HD1 :: 7.109 HE1 :: 9.936 HE3 :: 6.657 HZ2 :: 7.344 HZ3 :: 6.391 HH2 :: 7.089 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 123.142 NE1 :: 128.434 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 63.686 CB :: 38.673 CD1 :: 131.514 CD2 :: 131.514 CE1 :: 131.579 CE2 :: 131.579 CZ :: 129.859 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.446 HA :: 4.195 HB2 :: 3.287 HB3 :: 3.382 HD1 :: 7.203 HD2 :: 7.203 HE1 :: 6.89 HE2 :: 6.89 HZ :: 7.047 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.033 Ave N Shift Values>> N :: 120.45(4.18) 1.R50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.76 G 0.13 K 0.09 C Shift Assignments>> C :: 181.343 CA :: 59.341 CB :: 29.657 CG :: 27.997 CD :: 43.31 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.681 HA :: 4.254 HB2 :: 1.988 HB3 :: 1.988 HG2 :: 1.842 HG3 :: 1.842 HD2 :: 3.306 HD3 :: 3.306 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.582 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.74 R 0.24 C Shift Assignments>> C :: 177.573 CA :: 58.695 CB :: 31.428 CG :: 24.534 CD :: 28.956 CE :: 41.948 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.676 HA :: 4.029 HB2 :: 1.737 HB3 :: 1.837 HG2 :: 1.353 HG3 :: 1.353 HD2 :: 1.575 HD3 :: 1.575 HE2 :: 2.878 HE3 :: 2.878 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.757 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.22 F 0.1 Y 0.1 L 0.06 C Shift Assignments>> C :: 173.44 CA :: 53.719 CB :: 39 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.234 HA :: 4.538 HB2 :: 2.725 HB3 :: 2.144 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.716 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.08 C Shift Assignments>> CA :: 45.537 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.596 HA2 :: 4.001 HA3 :: 3.586 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.195 Ave N Shift Values>> N :: 109.67(3.87) 1.Y54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 57.807 CB :: 38.5 CD1 :: 133.288 CD2 :: 133.288 CE1 :: 118.149 CE2 :: 118.149 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.237 HA :: 4.554 HB2 :: 3.004 HB3 :: 2.603 HD1 :: 7.296 HD2 :: 7.296 HE1 :: 6.888 HE2 :: 6.888 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.719 Ave N Shift Values>> N :: 120.52(4.2) 1.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.6 L 0.21 K 0.11 G 0.06 C Shift Assignments>> C :: 174.559 CA :: 55.676 CB :: 28.482 CG :: 27.198 CD :: 43.064 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.53 HA :: 4.389 HB2 :: 1.875 HB3 :: 1.635 HG2 :: 1.715 HG3 :: 1.534 HD2 :: 3.197 HD3 :: 3.197 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 125.606 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 G 0.4 C Shift Assignments>> C :: 175.706 CA :: 53.341 CB :: 44.311 CD1 :: 25.174 CD2 :: 24.687 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.407 HA :: 4.713 HB2 :: 1.418 HB3 :: 1.275 HG :: 1.257 HD11 :: 0.321 HD12 :: 0.321 HD13 :: 0.321 HD21 :: 0.103 HD22 :: 0.103 HD23 :: 0.103 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.142 Ave N Shift Values>> N :: 121.86(3.9) 1.T57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 59.424 CB :: 72.076 CG2 :: 21.553 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.152 HA :: 4.722 HB :: 4.578 HG21 :: 1.15 HG22 :: 1.15 HG23 :: 1.15 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 109.735 Ave N Shift Values>> N :: 115.42(4.75) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.02 G 0.01 C Shift Assignments>> C :: 178.622 CA :: 58.343 CB :: 41.866 CG :: 25.258 CD1 :: 25.696 CD2 :: 24.332 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.82 HA :: 3.876 HB2 :: 1.883 HB3 :: 1.678 HD11 :: 0.966 HD12 :: 0.966 HD13 :: 0.966 HD21 :: 0.995 HD22 :: 0.995 HD23 :: 0.995 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.488 Ave N Shift Values>> N :: 121.86(3.9) 1.R59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.77 K 0.11 G 0.09 L 0.01 C Shift Assignments>> C :: 178.98 CA :: 59.258 CB :: 29.615 CG :: 26.998 CD :: 43.125 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.268 HA :: 3.779 HB2 :: 1.843 HB3 :: 1.727 HG2 :: 1.649 HG3 :: 1.649 HD2 :: 3.162 HD3 :: 3.162 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.907 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.48 I 0.45 K 0.02 M 0.02 HN Overlap>> 1.L61 1.L61 C Shift Assignments>> CA :: 59.103 CB :: 29.75 CG :: 37.646 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.438 HA :: 3.929 HB2 :: 1.875 HB3 :: 2.229 HG2 :: 2.224 HG3 :: 2.224 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.413 Ave N Shift Values>> N :: 120.67(3.48) 1.L61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.58 L 0.23 R 0.11 G 0.06 HN Overlap>> 1.E60 1.E60 C Shift Assignments>> C :: 179.405 CA :: 57.395 CB :: 41.861 CG :: 25.656 CD1 :: 19.857 CD2 :: 25.502 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.358 HA :: 3.906 HB2 :: 1.365 HB3 :: 1.208 HG :: 1.358 HD11 :: -0.8(S) HD12 :: -0.8(S) HD13 :: -0.8(S) HD21 :: 0.374 HD22 :: 0.374 HD23 :: 0.374 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.442 Ave N Shift Values>> N :: 121.86(3.9) 1.Y62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.L19 1.L19 C Shift Assignments>> C :: 176.882 CA :: 60.229 CB :: 39.484 CD1 :: 132.673 CD2 :: 132.673 CE1 :: 118.099 CE2 :: 118.099 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.088 HA :: 4.036 HB2 :: 2.957 HB3 :: 2.825 HD1 :: 6.845 HD2 :: 6.845 HE1 :: 6.523 HE2 :: 6.523 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 115.237 Ave N Shift Values>> N :: 120.52(4.2) 1.A63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 M 0.36 I 0.01 C Shift Assignments>> C :: 178.17 CA :: 54.27 CB :: 18.494 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.793 HA :: 3.948 HB1 :: 1.462 HB2 :: 1.462 HB3 :: 1.462 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.861 Ave N Shift Values>> N :: 123.23(3.54) 1.A64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 M 0.02 C Shift Assignments>> C :: 173.807 CA :: 49.652 CB :: 19.173 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.639 HB1 :: 1.306 HB2 :: 1.306 HB3 :: 1.306 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.989 Ave N Shift Values>> N :: 123.23(3.54) 1.P65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.94 P 0.04 C Shift Assignments>> CA :: 61.518 CB :: 28.374 CD :: 48.115 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 5.017 HB2 :: 2.07 HB3 :: 1.912 HD2 :: 3.523 HD3 :: 3.523 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.T66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 A 0.12 C Shift Assignments>> C :: 172.978 CA :: 58.065 CB :: 72.268 CG2 :: 21.105 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.665 HA :: 4.384 HB :: 4.497 HG21 :: 0.845 HG22 :: 0.845 HG23 :: 0.845 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 111.926 Ave N Shift Values>> N :: 115.42(4.75) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.02 C Shift Assignments>> CA :: 58.162 CB :: 41.569 CG :: 26.913 CD1 :: 24.948 CD2 :: 23.885 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.616 HA :: 3.742 HB2 :: 1.918 HB3 :: 1.611 HG :: 1.607 HD11 :: 0.64 HD12 :: 0.64 HD13 :: 0.64 HD21 :: 0.581 HD22 :: 0.581 HD23 :: 0.581 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.225 Ave N Shift Values>> N :: 121.86(3.9) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 M 0.48 I 0.02 C Shift Assignments>> C :: 181.058 CA :: 54.95 CB :: 18.381 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.82 HA :: 4.145 HB1 :: 1.301 HB2 :: 1.301 HB3 :: 1.301 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.691 Ave N Shift Values>> N :: 123.23(3.54) 1.A69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.61 M 0.34 I 0.01 L 0.01 C Shift Assignments>> C :: 181.84 CA :: 54.843 CB :: 19.041 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.251 HA :: 4.22 HB1 :: 1.66 HB2 :: 1.66 HB3 :: 1.66 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.226 Ave N Shift Values>> N :: 123.23(3.54) 1.W70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 178.554 CA :: 59.569 CB :: 28.215 CD1 :: 124.599 CE3 :: 120.21 CZ2 :: 112.159 CZ3 :: 119.584 CH2 :: 123.184 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.365 HA :: 4.535 HB2 :: 3.129 HB3 :: 3.33 HD1 :: 7.282 HE1 :: 10.062 HE3 :: 7.276 HZ2 :: 6.812 HZ3 :: 5.99 HH2 :: 6.55 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 123.378 NE1 :: 128.06 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.N71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.33 F 0.31 D 0.1 I 0.08 L 0.07 N 0.05 E 0.01 C Shift Assignments>> C :: 177.349 CA :: 57.11 CB :: 39.23 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.144 HA :: 4.617 HB2 :: 2.841 HB3 :: 2.959 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.259 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 I 0.16 W 0.14 Q 0.12 K 0.11 E 0.1 H 0.09 L 0.06 C Shift Assignments>> C :: 179.442 CA :: 58.775 CB :: 27.824 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.498 HA :: 4.005 HB2 :: 2.244 HB3 :: 2.501 HG2 :: 2.52 HG3 :: 2.52 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.239 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.91 R 0.06 G 0.01 C Shift Assignments>> C :: 179.299 CA :: 57.983 CB :: 41.896 CG :: 26.57 CD1 :: 25.733 CD2 :: 23.043 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.166 HA :: 4.04 HB2 :: 1.947 HB3 :: 1.212 HG :: 1.763 HD11 :: 0.687 HD12 :: 0.687 HD13 :: 0.687 HD21 :: 0.739 HD22 :: 0.739 HD23 :: 0.739 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.605 Ave N Shift Values>> N :: 121.86(3.9) 1.M74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.97 I 0.02 C Shift Assignments>> C :: 177.891 CA :: 59.509 CB :: 34.881 CG :: 32.651 CE :: 16.986 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.212 HA :: 3.75 HB2 :: 2.149 HB3 :: 2.443 HG2 :: 2.647 HG3 :: 1.356 HE1 :: 2.048 HE2 :: 2.048 HE3 :: 2.048 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.886 Ave N Shift Values>> N :: 120.09(3.57) 1.L75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 G 0.03 A 0.01 HN Overlap>> 1.I16 1.I16 C Shift Assignments>> C :: 179.033 CA :: 57.182 CB :: 42.4 CD1 :: 25.343 CD2 :: 22.627 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.893 HA :: 4.059 HB2 :: 1.775 HB3 :: 1.475 HG :: 1.599 HD11 :: 0.72 HD12 :: 0.72 HD13 :: 0.72 HD21 :: 0.59 HD22 :: 0.59 HD23 :: 0.59 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.541 Ave N Shift Values>> N :: 121.86(3.9) 1.S76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.88 CA :: 59.957 CB :: 63.956 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.951 HA :: 4.467 HB2 :: 4.036 HB3 :: 4.036 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.194 Ave N Shift Values>> N :: 116.28(3.52) 1.R77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.6 K 0.3 L 0.07 G 0.02 C Shift Assignments>> C :: 175.626 CA :: 53.937 CB :: 29.589 CG :: 26.798 CD :: 42.207 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.913 HA :: 4.705 HB2 :: 2.072 HB3 :: 1.839 HG2 :: 1.724 HG3 :: 1.648 HD2 :: 3.17 HD3 :: 3.17 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.967 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.S78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.L21 1.L21 C Shift Assignments>> C :: 173.346 CA :: 57.077 CB :: 63.455 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.731 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.139 Ave N Shift Values>> N :: 116.28(3.52) 1.P79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.392 CB :: 31.895 CG :: 27.278 CD :: 50.806 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.423 HB2 :: 2.149 HB3 :: 1.873 HG2 :: 1.869 HG3 :: 1.79 HD2 :: 3.386 HD3 :: 3.595 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.63 M 0.27 Q 0.04 I 0.02 K 0.02 C Shift Assignments>> C :: 176.315 CA :: 56.856 CB :: 31.192 CG :: 36.519 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.056 HB2 :: 2.225 HB3 :: 2.039 HG2 :: 2.026 HG3 :: 1.877 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.242 Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 77 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 78 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 79 #Suspicious: 0 C Shift Results: #Consistent: 328 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 551 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L32 HD21 = -0.618(S), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3472e-06 1.L32 HD22 = -0.618(S), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3472e-06 1.L32 HD23 = -0.618(S), Expected = 0.73, Std = 0.2900, ChiSquare = 3.3472e-06 1.L61 HD11 = -0.8(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.0996e-08 1.L61 HD12 = -0.8(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.0996e-08 1.L61 HD13 = -0.8(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.0996e-08