Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.043 CA :: 58.551 CB :: 63.777 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.465 HB2 :: 3.853 HB3 :: 3.853 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) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.317 CA :: 45.357 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.479 HA2 :: 4.003 HA3 :: 4.003 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.982 Ave N Shift Values>> N :: 109.91(4.29) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.876 CA :: 58.270 CB :: 63.976 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.327 HA :: 4.511 HB2 :: 3.865 HB3 :: 3.865 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 :: 115.894 Ave N Shift Values>> N :: 116.3(3.95) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.Q62 1.Q62 C Shift Assignments>> C :: 174.917 CA :: 58.572 CB :: 63.777 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.467 HA :: 4.469 HB2 :: 3.880 HB3 :: 3.880 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 :: 117.933 Ave N Shift Values>> N :: 116.3(3.95) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.309 CA :: 45.326 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.337 HA2 :: 3.914 HA3 :: 3.914 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.855 Ave N Shift Values>> N :: 109.91(4.29) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.15 C 0.02 C Shift Assignments>> C :: 176.261 CA :: 51.770 CB :: 19.094 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.978 HA :: 4.075 HB1 :: 0.950 HB2 :: 0.950 HB3 :: 0.950 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.402 Ave N Shift Values>> N :: 123.23(3.7) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 D 0.21 C 0.14 Y 0.04 F 0.04 L 0.03 C Shift Assignments>> C :: 174.449 CA :: 51.955 CB :: 39.153 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 :: 8.020 HA :: 4.253 HB2 :: 2.219 HB3 :: 2.551 HD21 :: 7.189 HD22 :: 6.574 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.712 ND2 :: 110.808 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 K 0.13 M 0.13 W 0.12 R 0.12 E 0.1 H 0.09 Q 0.05 V 0.05 I 0.01 C Shift Assignments>> C :: 177.216 CA :: 57.915 CB :: 31.896 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.653 HA :: 4.026 HB2 :: 3.412 HB3 :: 1.934 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 :: 123.067 Ave N Shift Values>> N :: 119.95(4.79) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.57 M 0.37 C 0.02 I 0.01 C Shift Assignments>> C :: 177.997 CA :: 54.006 CB :: 18.697 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.334 HA :: 4.083 HB1 :: 1.059 HB2 :: 1.059 HB3 :: 1.059 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.880 Ave N Shift Values>> N :: 123.23(3.7) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 176.911 CA :: 64.984 CB :: 33.143 CG1 :: 21.667 CG2 :: 20.729 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 :: 9.232 HA :: 4.087 HB :: 2.216 HG11 :: 1.237 HG12 :: 1.237 HG13 :: 1.237 HG21 :: 1.116 HG22 :: 1.116 HG23 :: 1.116 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 :: 120.510 Ave N Shift Values>> N :: 121.02(4.96) 1.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 C 0.14 R 0.13 E 0.13 H 0.1 K 0.08 M 0.08 Q 0.07 V 0.05 I 0.03 C Shift Assignments>> C :: 175.965 CA :: 58.551 CB :: 31.030 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.925 HA :: 4.881 HB2 :: 3.296 HB3 :: 3.035 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 :: 116.822 Ave N Shift Values>> N :: 119.95(4.79) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.22 F 0.15 L 0.14 C 0.14 Y 0.13 N 0.08 K 0.08 I 0.01 R 0.01 C Shift Assignments>> C :: 174.158 CA :: 55.537 CB :: 40.417 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 :: 8.222 HA :: 4.524 HB2 :: 2.461 HB3 :: 3.062 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 :: 122.363 Ave N Shift Values>> N :: 120.73(4.2) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 173.721 CA :: 55.726 CB :: 65.366 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.919 HA :: 5.115 HB2 :: 3.999 HB3 :: 3.999 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.839 Ave N Shift Values>> N :: 116.3(3.95) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 178.432 CA :: 63.800 CB :: 31.999 CG :: 27.048 CD :: 50.851 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 :: 4.626 HB2 :: 2.246 HB3 :: 1.980 HG2 :: 2.038 HG3 :: 2.002 HD2 :: 3.842 HD3 :: 3.842 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.G17 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 :: 172.426 CA :: 45.875 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.053 HA2 :: 3.605 HA3 :: 3.853 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.567 Ave N Shift Values>> N :: 109.91(4.29) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.18 L 0.14 C 0.12 F 0.08 Y 0.07 K 0.05 C Shift Assignments>> C :: 176.824 CA :: 53.763 CB :: 40.535 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 :: 8.640 HA :: 4.553 HB2 :: 2.564 HB3 :: 2.848 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 :: 122.553 Ave N Shift Values>> N :: 120.73(4.2) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.32 R 0.07 G 0.01 C Shift Assignments>> C :: 179.414 CA :: 57.061 CB :: 42.241 CG :: 26.969 CD1 :: 24.822 CD2 :: 23.461 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 :: 8.337 HA :: 4.043 HB2 :: 1.515 HB3 :: 1.612 HG :: 1.616 HD11 :: 0.779 HD12 :: 0.779 HD13 :: 0.779 HD21 :: 0.698 HD22 :: 0.698 HD23 :: 0.698 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 :: 123.687 Ave N Shift Values>> N :: 121.98(4.07) 1.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.35 R 0.02 A 0.01 C Shift Assignments>> C :: 177.689 CA :: 56.410 CB :: 41.044 CG :: 27.148 CD1 :: 24.852 CD2 :: 23.000 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 :: 8.180 HA :: 4.164 HB2 :: 1.839 HB3 :: 1.548 HG :: 1.647 HD11 :: 0.904 HD12 :: 0.904 HD13 :: 0.904 HD21 :: 0.834 HD22 :: 0.834 HD23 :: 0.834 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.444 Ave N Shift Values>> N :: 121.98(4.07) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 D 0.22 R 0.13 K 0.11 C 0.1 N 0.04 F 0.04 Y 0.03 G 0.01 C Shift Assignments>> C :: 175.696 CA :: 53.412 CB :: 42.447 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.829 HA :: 4.819 HB2 :: 2.601 HB3 :: 2.716 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.197 Ave N Shift Values>> N :: 120.73(4.2) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.21 Q 0.21 K 0.15 M 0.14 R 0.01 C Shift Assignments>> C :: 175.428 CA :: 55.711 CB :: 30.158 CG :: 34.756 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 :: 7.360 HA :: 4.622 HB2 :: 2.007 HB3 :: 2.101 HG2 :: 2.610 HG3 :: 1.965 HE21 :: 6.780 HE22 :: 6.780 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 :: 117.085 NE2 :: 110.281 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.F23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> F 0.58 C 0.41 C Shift Assignments>> C :: 174.573 CA :: 57.645 CB :: 40.148 CD1 :: 130.525 CD2 :: 130.525 CE1 :: 129.885 CE2 :: 129.885 CZ :: 127.895 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 :: 8.890 HA :: 4.284 HB2 :: 2.055 HB3 :: 1.497(S) HD1 :: 6.231 HD2 :: 6.231 HE1 :: 6.623 HE2 :: 6.623 HZ :: 6.779 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) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 HN Overlap>> 1.V71 1.V71 C Shift Assignments>> C :: 174.206 CA :: 55.301 CB :: 41.322 CD1 :: 131.292 CD2 :: 131.292 CE1 :: 131.146 CE2 :: 131.146 CZ :: 129.552 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 :: 8.221 HA :: 5.078 HB2 :: 2.810 HB3 :: 2.718 HD1 :: 6.596 HD2 :: 6.596 HE1 :: 7.197 HE2 :: 7.197 HZ :: 7.221 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.994 Ave N Shift Values>> N :: 120.69(4.18) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.16 V 0.12 E 0.1 R 0.1 I 0.08 H 0.06 K 0.05 Q 0.04 M 0.04 P 0.03 C Shift Assignments>> C :: 176.538 CA :: 60.174 CB :: 30.851 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.927 HA :: 4.728 HB2 :: 3.513 HB3 :: 2.862 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 :: 128.542 Ave N Shift Values>> N :: 119.95(4.79) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 174.588 CA :: 64.422 CB :: 69.566 CG2 :: 22.138 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 :: 8.924 HA :: 4.001 HB :: 4.391 HG21 :: 1.546 HG22 :: 1.546 HG23 :: 1.546 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 :: 122.870 Ave N Shift Values>> N :: 115.7(5.05) 1.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.142 CA :: 66.005 CB :: 69.112 CG2 :: 22.696 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 :: 8.963 HA :: 4.365 HB :: 4.433 HG21 :: 1.263 HG22 :: 1.263 HG23 :: 1.263 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 :: 121.309 Ave N Shift Values>> N :: 115.7(5.05) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 V 0.13 K 0.12 W 0.11 M 0.09 R 0.09 E 0.07 H 0.06 Q 0.05 I 0.02 P 0.01 HN Overlap>> 1.C75 1.C75 C Shift Assignments>> C :: 177.162 CA :: 59.273 CB :: 32.398 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.526 HA :: 4.868 HB2 :: 3.197 HB3 :: 2.667 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 :: 120.551 Ave N Shift Values>> N :: 119.95(4.79) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> C :: 173.827 CA :: 46.425 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.839 HA2 :: 3.776 HA3 :: 4.090 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.977 Ave N Shift Values>> N :: 109.91(4.29) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.31 M 0.19 Q 0.08 K 0.05 I 0.02 C Shift Assignments>> C :: 174.743 CA :: 56.776 CB :: 31.167 CG :: 35.651 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 :: 8.295 HA :: 4.459 HB2 :: 2.276 HB3 :: 1.939 HG2 :: 2.614 HG3 :: 2.282 HE21 :: 6.948 HE22 :: 7.810 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 :: 119.758 NE2 :: 114.605 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.35 W 0.35 C 0.29 C Shift Assignments>> C :: 174.295 CA :: 55.269 CB :: 31.197 CD2 :: 122.025 CE1 :: 137.057 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.747 HA :: 5.561 HB2 :: 2.735 HB3 :: 2.642 HD2 :: 7.097 HE1 :: 7.929 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.700 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.Y32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.4 C 0.31 Y 0.27 C Shift Assignments>> C :: 176.273 CA :: 56.631 CB :: 44.178 CD1 :: 133.260 CD2 :: 133.260 CE1 :: 119.171 CE2 :: 119.171 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 :: 8.876 HA :: 5.470 HB2 :: 2.818 HB3 :: 2.602 HD1 :: 7.144 HD2 :: 7.144 HE1 :: 6.775 HE2 :: 6.775 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 117.162 Ave N Shift Values>> N :: 120.79(4.69) 1.H33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 H 0.36 W 0.25 C Shift Assignments>> C :: 177.808 CA :: 58.130 CB :: 30.648 CD2 :: 117.989 CE1 :: 138.840 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 9.337 HA :: 5.071 HB2 :: 3.757 HB3 :: 3.817 HD2 :: 7.280 HE1 :: 7.545 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 121.223 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.6 A 0.12 C 0.09 N 0.06 G 0.04 D 0.02 C Shift Assignments>> C :: 178.121 CA :: 48.888 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.270 HA2 :: 4.078 HA3 :: 3.746 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.997 Ave N Shift Values>> N :: 109.91(4.29) 1.M35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.47 A 0.01 C Shift Assignments>> C :: 179.323 CA :: 58.270 CB :: 31.844 CG :: 32.429 CE :: 16.898 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 :: 10.106 HA :: 4.414 HB2 :: 2.124 HB3 :: 2.183 HG2 :: 2.780 HG3 :: 2.676 HE1 :: 2.047 HE2 :: 2.047 HE3 :: 2.047 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.187 Ave N Shift Values>> N :: 120.1(3.88) 1.C36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 P 0.19 C 0.11 V 0.09 W 0.06 E 0.01 R 0.01 K 0.01 C Shift Assignments>> C :: 175.685 CA :: 63.240 CB :: 28.955 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.145 HA :: 4.252 HB2 :: 3.218 HB3 :: 3.140 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.712 Ave N Shift Values>> N :: 119.95(4.79) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 G 0.21 C 0.2 A 0.09 R 0.05 C Shift Assignments>> C :: 175.729 CA :: 54.182 CB :: 43.973 CG :: 26.476 CD1 :: 26.325 CD2 :: 22.366 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 :: 7.404 HA :: 4.503 HB2 :: 1.736 HB3 :: 1.697 HG :: 1.698 HD11 :: 0.659 HD12 :: 0.659 HD13 :: 0.659 HD21 :: 0.832 HD22 :: 0.832 HD23 :: 0.832 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.394 Ave N Shift Values>> N :: 121.98(4.07) 1.D38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.22 F 0.15 C 0.15 Y 0.15 L 0.12 N 0.11 K 0.04 I 0.01 C Shift Assignments>> C :: 174.852 CA :: 55.394 CB :: 40.060 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 :: 8.004 HA :: 4.346 HB2 :: 2.559 HB3 :: 3.103 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.645 Ave N Shift Values>> N :: 120.73(4.2) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.35 G 0.01 C Shift Assignments>> C :: 175.004 CA :: 60.398 CB :: 41.896 CG1 :: 25.964 CG2 :: 17.947 CD1 :: 14.157 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.976 HA :: 4.355 HB :: 1.608 HG12 :: 1.366 HG13 :: 0.959 HG21 :: 0.855 HG22 :: 0.855 HG23 :: 0.855 HD11 :: 0.694 HD12 :: 0.694 HD13 :: 0.694 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 115.963 Ave N Shift Values>> N :: 121.6(4.72) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.15 C 0.01 C Shift Assignments>> C :: 177.657 CA :: 51.769 CB :: 18.778 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.502 HA :: 4.351 HB1 :: 1.305 HB2 :: 1.305 HB3 :: 1.305 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.919 Ave N Shift Values>> N :: 123.23(3.7) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.78 C 0.21 C Shift Assignments>> C :: 175.809 CA :: 62.880 CB :: 32.329 CG1 :: 20.954 CG2 :: 20.910 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 :: 8.427 HA :: 3.770 HB :: 1.761 HG11 :: 0.490 HG12 :: 0.490 HG13 :: 0.490 HG21 :: 0.489 HG22 :: 0.489 HG23 :: 0.489 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 :: 122.776 Ave N Shift Values>> N :: 121.02(4.96) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.21 C Shift Assignments>> C :: 173.151 CA :: 58.869 CB :: 69.609 CG2 :: 21.940 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.201 HA :: 4.797 HB :: 4.541 HG21 :: 1.226 HG22 :: 1.226 HG23 :: 1.226 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.549 Ave N Shift Values>> N :: 115.7(5.05) 1.P43 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 :: 178.694 CA :: 65.425 CB :: 32.021 CG :: 27.594 CD :: 50.686 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 :: 4.128 HB2 :: 2.363 HB3 :: 1.923 HG2 :: 1.938 HG3 :: 2.096 HD2 :: 3.866 HD3 :: 3.866 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.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.32 R 0.11 G 0.02 C Shift Assignments>> C :: 178.415 CA :: 57.160 CB :: 42.373 CG :: 27.273 CD1 :: 25.096 CD2 :: 23.917 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.940 HA :: 4.209 HB2 :: 1.568 HB3 :: 1.655 HG :: 1.549 HD11 :: 0.869 HD12 :: 0.869 HD13 :: 0.869 HD21 :: 0.935 HD22 :: 0.935 HD23 :: 0.935 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.747 Ave N Shift Values>> N :: 121.98(4.07) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.35 K 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 177.732 CA :: 57.561 CB :: 34.695 CG :: 26.253 CD :: 30.151 CE :: 42.476 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 :: 7.531 HA :: 4.351 HB2 :: 1.922 HB3 :: 1.810 HG2 :: 1.140 HG3 :: 1.607 HD2 :: 1.621 HD3 :: 1.920 HE2 :: 2.923 HE3 :: 3.028 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.050 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.37 K 0.14 G 0.09 C Shift Assignments>> C :: 177.592 CA :: 59.013 CB :: 31.315 CG :: 28.350 CD :: 43.521 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.757 HA :: 3.977 HB2 :: 1.864 HB3 :: 1.766 HG2 :: 1.589 HG3 :: 1.251 HD2 :: 2.811 HD3 :: 2.907 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 :: 115.929 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.A47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 M 0.34 C 0.01 C Shift Assignments>> C :: 177.672 CA :: 53.226 CB :: 17.785 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.439 HA :: 4.361 HB1 :: 1.457 HB2 :: 1.457 HB3 :: 1.457 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.508 Ave N Shift Values>> N :: 123.23(3.7) 1.G48 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 C Shift Assignments>> C :: 174.477 CA :: 46.243 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.043 HA2 :: 3.945 HA3 :: 3.945 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.030 Ave N Shift Values>> N :: 109.91(4.29) 1.W49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.58 C 0.4 C Shift Assignments>> C :: 175.580 CA :: 61.179 CB :: 28.535 CD1 :: 127.445 CE3 :: 120.044 CZ2 :: 114.553 CZ3 :: 120.169 CH2 :: 122.207 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.737 HA :: 4.161 HB2 :: 3.774 HB3 :: 3.199 HD1 :: 7.250 HE1 :: 9.878 HE3 :: 7.217 HZ2 :: 6.740 HZ3 :: 6.675 HH2 :: 6.149 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.305 NE1 :: 131.907 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.41 Q 0.04 E 0.02 C Shift Assignments>> C :: 172.721 CA :: 52.726 CB :: 33.565 CG :: 34.132 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 :: 7.367 HA :: 5.156 HB2 :: 1.455 HB3 :: 1.287 HG2 :: 2.169 HG3 :: 2.128 HE21 :: 7.686 HE22 :: 6.070 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 124.798 NE2 :: 113.536 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.14 Q 0.13 E 0.13 W 0.13 R 0.13 C 0.11 K 0.1 M 0.05 I 0.01 C Shift Assignments>> C :: 172.858 CA :: 56.645 CB :: 29.830 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.846 HA :: 3.323 HB2 :: 2.784 HB3 :: 2.345 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 :: 125.676 Ave N Shift Values>> N :: 119.95(4.79) 1.P52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.89 C 0.1 C Shift Assignments>> C :: 178.229 CA :: 65.660 CB :: 32.023 CG :: 27.829 CD :: 49.647 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 :: 3.885 HB2 :: 1.801 HB3 :: 2.304 HG2 :: 2.001 HG3 :: 1.893 HD2 :: 3.231 HD3 :: 3.193 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.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 I 0.12 M 0.06 K 0.04 Q 0.01 C Shift Assignments>> C :: 177.868 CA :: 58.175 CB :: 30.285 CG :: 36.807 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 :: 8.000 HA :: 4.093 HB2 :: 2.038 HB3 :: 2.038 HG2 :: 2.333 HG3 :: 2.237 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 115.624 Ave N Shift Values>> N :: 120.68(3.68) 1.C54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.28 C 0.16 P 0.16 W 0.1 I 0.07 R 0.05 E 0.04 K 0.04 M 0.02 H 0.02 Q 0.01 C Shift Assignments>> C :: 175.520 CA :: 61.293 CB :: 31.749 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.680 HA :: 3.924 HB2 :: 2.744 HB3 :: 2.515 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 :: 120.863 Ave N Shift Values>> N :: 119.95(4.79) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.2 M 0.03 C Shift Assignments>> C :: 175.788 CA :: 57.908 CB :: 32.065 CG :: 24.398 CD :: 29.072 CE :: 41.851 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 :: 7.378 HA :: 3.451 HB2 :: 1.386 HB3 :: 1.345 HG2 :: 1.137 HG3 :: 1.046 HD2 :: 1.430 HD3 :: 1.382 HE2 :: 2.547 HE3 :: 2.779 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 :: 118.897 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 V 0.13 A 0.03 I 0.01 C Shift Assignments>> C :: 174.322 CA :: 58.440 CB :: 34.994 CG1 :: 18.564 CG2 :: 21.311 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 :: 7.137 HA :: 4.115 HB :: 1.518 HG11 :: 0.615 HG12 :: 0.615 HG13 :: 0.615 HG21 :: 0.697 HG22 :: 0.697 HG23 :: 0.697 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 :: 116.806 Ave N Shift Values>> N :: 121.02(4.96) 1.C57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 R 0.13 M 0.13 K 0.12 W 0.12 E 0.11 H 0.1 Q 0.06 V 0.03 I 0.01 HN Overlap>> 1.M88 1.M88 C Shift Assignments>> C :: 178.122 CA :: 57.283 CB :: 31.616 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.801 HA :: 3.933 HB2 :: 3.230 HB3 :: 1.644 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 :: 124.716 Ave N Shift Values>> N :: 119.95(4.79) 1.Q58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.23 K 0.21 E 0.19 M 0.04 R 0.02 I 0.01 C Shift Assignments>> C :: 176.094 CA :: 56.807 CB :: 29.023 CG :: 34.604 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 :: 8.527 HA :: 3.709 HB2 :: 2.028 HB3 :: 1.331 HG2 :: 2.499 HG3 :: 2.064 HE21 :: 7.653 HE22 :: 7.244 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 :: 125.856 NE2 :: 117.299 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.23 D 0.22 C 0.16 Y 0.13 F 0.12 L 0.07 I 0.01 E 0.01 K 0.01 C Shift Assignments>> C :: 175.666 CA :: 54.637 CB :: 39.418 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 :: 8.838 HA :: 5.089 HB2 :: 3.218 HB3 :: 2.793 HD21 :: 7.309 HD22 :: 7.549 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.401 ND2 :: 109.994 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 C 0.15 R 0.12 E 0.12 H 0.08 V 0.07 K 0.07 M 0.06 Q 0.06 I 0.04 HN Overlap>> 1.N94 1.N94 C Shift Assignments>> C :: 175.921 CA :: 59.167 CB :: 31.050 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.248 HA :: 4.921 HB2 :: 3.312 HB3 :: 3.199 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 :: 119.031 Ave N Shift Values>> N :: 119.95(4.79) 1.K61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.34 K 0.15 L 0.11 G 0.02 C Shift Assignments>> C :: 174.958 CA :: 56.814 CB :: 28.564 CG :: 24.773 CD :: 28.273 CE :: 42.506 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 :: 7.932 HA :: 4.008 HB2 :: 2.168 HB3 :: 1.969 HG2 :: 1.329 HG3 :: 1.180 HD2 :: 1.595 HD3 :: 1.482 HE2 :: 2.953 HE3 :: 2.953 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 :: 117.286 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.33 C 0.28 Q 0.21 K 0.08 E 0.07 HN Overlap>> 1.S6 1.S110 1.S6 1.S110 C Shift Assignments>> C :: 176.327 CA :: 54.163 CB :: 31.273 CG :: 33.704 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 :: 8.434 HA :: 4.829 HB2 :: 2.334 HB3 :: 2.334 HG2 :: 2.461 HG3 :: 2.461 HE21 :: 7.443 HE22 :: 6.917 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 :: 117.908 NE2 :: 113.109 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.892 CA :: 57.650 CB :: 63.976 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.663 HA :: 4.583 HB2 :: 3.979 HB3 :: 3.790 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 :: 117.105 Ave N Shift Values>> N :: 116.3(3.95) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 173.704 CA :: 44.807 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.643 HA2 :: 4.010 HA3 :: 4.223 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.704 Ave N Shift Values>> N :: 109.91(4.29) 1.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.29 K 0.16 Q 0.1 I 0.06 M 0.01 R 0.01 C Shift Assignments>> C :: 177.250 CA :: 56.866 CB :: 28.410 CG :: 35.815 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 :: 8.675 HA :: 4.148 HB2 :: 2.175 HB3 :: 1.951 HG2 :: 2.216 HG3 :: 2.216 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 :: 117.891 Ave N Shift Values>> N :: 120.68(3.68) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.18 Y 0.15 D 0.14 L 0.14 C 0.14 K 0.13 N 0.03 I 0.02 R 0.02 C Shift Assignments>> C :: 177.738 CA :: 56.551 CB :: 40.733 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 :: 8.400 HA :: 4.271 HB2 :: 2.673 HB3 :: 2.601 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.409 Ave N Shift Values>> N :: 120.73(4.2) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.639 CA :: 59.462 CB :: 63.111 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.207 HA :: 4.385 HB2 :: 3.950 HB3 :: 3.894 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.861 Ave N Shift Values>> N :: 116.3(3.95) 1.K68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.33 R 0.22 M 0.02 G 0.01 C Shift Assignments>> C :: 175.024 CA :: 55.285 CB :: 32.533 CG :: 25.162 CD :: 29.072 CE :: 42.395 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 :: 8.201 HA :: 4.418 HB2 :: 1.832 HB3 :: 2.442 HG2 :: 1.391 HG3 :: 1.499 HD2 :: 1.741 HD3 :: 1.741 HE2 :: 2.985 HE3 :: 2.985 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.709 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.39 A 0.11 C Shift Assignments>> C :: 175.081 CA :: 55.219 CB :: 33.922 CG :: 32.036 CE :: 16.398 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 :: 7.808 HA :: 4.405 HB2 :: 1.860 HB3 :: 1.694 HG2 :: 1.992 HG3 :: 1.992 HE1 :: 1.490 HE2 :: 1.490 HE3 :: 1.490 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 :: 121.624 Ave N Shift Values>> N :: 120.1(3.88) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.23 R 0.04 G 0.02 C Shift Assignments>> C :: 175.291 CA :: 54.233 CB :: 42.273 CG :: 26.550 CD1 :: 25.262 CD2 :: 24.229 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 :: 8.770 HA :: 4.154 HB2 :: 0.838 HB3 :: 0.419 HG :: 0.995 HD11 :: -0.056 HD12 :: -0.056 HD13 :: -0.056 HD21 :: 0.052 HD22 :: 0.052 HD23 :: 0.052 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 :: 128.560 Ave N Shift Values>> N :: 121.98(4.07) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 HN Overlap>> 1.F24 1.F24 C Shift Assignments>> C :: 175.857 CA :: 60.926 CB :: 33.771 CG1 :: 21.529 CG2 :: 21.173 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 :: 8.222 HA :: 4.720 HB :: 1.826 HG11 :: 0.745 HG12 :: 0.745 HG13 :: 0.745 HG21 :: 0.682 HG22 :: 0.682 HG23 :: 0.682 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 :: 121.024 Ave N Shift Values>> N :: 121.02(4.96) 1.C72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 V 0.15 W 0.14 R 0.09 E 0.09 I 0.06 K 0.06 H 0.06 M 0.05 P 0.04 Q 0.03 C Shift Assignments>> C :: 177.913 CA :: 60.204 CB :: 31.322 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.115 HA :: 4.686 HB2 :: 3.651 HB3 :: 2.947 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 :: 129.914 Ave N Shift Values>> N :: 119.95(4.79) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 L 0.17 F 0.14 C 0.12 D 0.12 Y 0.11 R 0.06 I 0.01 N 0.01 C Shift Assignments>> C :: 176.365 CA :: 56.667 CB :: 41.381 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 :: 9.437 HA :: 4.499 HB2 :: 2.868 HB3 :: 2.868 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 :: 131.319 Ave N Shift Values>> N :: 120.73(4.2) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 174.902 CA :: 65.497 CB :: 69.778 CG2 :: 22.277 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.465 HA :: 4.461 HB :: 4.506 HG21 :: 1.257 HG22 :: 1.257 HG23 :: 1.257 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 :: 119.307 Ave N Shift Values>> N :: 115.7(5.05) 1.C75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.13 V 0.12 K 0.11 R 0.1 M 0.09 E 0.08 H 0.06 Q 0.03 I 0.02 P 0.01 HN Overlap>> 1.C28 1.C28 C Shift Assignments>> C :: 175.617 CA :: 59.273 CB :: 32.094 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.578 HA :: 4.880 HB2 :: 3.264 HB3 :: 2.564 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 :: 120.514 Ave N Shift Values>> N :: 119.95(4.79) 1.D76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 L 0.24 C 0.14 G 0.12 F 0.05 K 0.04 Y 0.04 D 0.03 C Shift Assignments>> C :: 174.582 CA :: 57.018 CB :: 43.880 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 :: 8.075 HA :: 4.707 HB2 :: 3.193 HB3 :: 2.256 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 :: 122.440 Ave N Shift Values>> N :: 120.73(4.2) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 R 0.35 K 0.19 G 0.04 C Shift Assignments>> C :: 175.780 CA :: 57.183 CB :: 33.523 CG :: 26.976 CD :: 28.689 CE :: 43.124 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 :: 8.251 HA :: 4.329 HB2 :: 2.256 HB3 :: 1.593 HG2 :: 1.707 HG3 :: 1.458 HD2 :: 1.803 HD3 :: 1.595 HE2 :: 3.087 HE3 :: 3.087 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.524 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G78 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.28 R 0.25 L 0.25 C 0.1 F 0.02 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 172.094 CA :: 44.123 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.190 HA2 :: 3.066 HA3 :: 5.488(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.028 Ave N Shift Values>> N :: 109.91(4.29) 1.Y79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Y 0.38 G 0.21 C Shift Assignments>> C :: 175.650 CA :: 56.283 CB :: 43.477 CD1 :: 133.770 CD2 :: 133.770 CE1 :: 118.302 CE2 :: 118.302 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 :: 8.803 HA :: 5.236 HB2 :: 2.599 HB3 :: 2.469 HD1 :: 7.140 HD2 :: 7.140 HE1 :: 6.748 HE2 :: 6.748 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 :: 118.039 Ave N Shift Values>> N :: 120.79(4.69) 1.H80 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> H 0.37 C 0.35 W 0.26 C Shift Assignments>> C :: 178.635 CA :: 57.860 CB :: 30.319 CD2 :: 117.983 CE1 :: 138.150 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 9.281 HA :: 4.804 HB2 :: 2.904 HB3 :: 1.442(S) HD2 :: 6.802 HE1 :: 7.387 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 :: 122.683 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.11 C Shift Assignments>> C :: 176.945 CA :: 65.146 CB :: 66.705 CG2 :: 22.890 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.064 HA :: 3.619 HB :: 4.404 HG21 :: 1.087 HG22 :: 1.087 HG23 :: 1.087 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.166 Ave N Shift Values>> N :: 115.7(5.05) 1.F82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 F 0.37 C Shift Assignments>> C :: 176.145 CA :: 56.207 CB :: 37.157 CD1 :: 132.456 CD2 :: 132.456 CE1 :: 131.967 CE2 :: 131.967 CZ :: 130.024 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 6.558 HA :: 4.804 HB2 :: 3.589 HB3 :: 2.946 HD1 :: 7.233 HD2 :: 7.233 HE1 :: 7.075 HE2 :: 7.075 HZ :: 6.379 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 :: 111.835 Ave N Shift Values>> N :: 120.69(4.18) 1.C83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.19 C 0.16 W 0.13 I 0.1 P 0.09 R 0.07 E 0.07 H 0.04 K 0.03 M 0.03 Q 0.02 C Shift Assignments>> C :: 174.741 CA :: 60.901 CB :: 31.058 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.591 HA :: 4.562 HB2 :: 2.859 HB3 :: 3.424 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 :: 121.585 Ave N Shift Values>> N :: 119.95(4.79) 1.L84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 G 0.23 C 0.22 R 0.08 A 0.02 C Shift Assignments>> C :: 175.084 CA :: 54.197 CB :: 44.073 CG :: 26.322 CD1 :: 26.896 CD2 :: 23.417 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 :: 6.812 HA :: 4.390 HB2 :: 1.748 HB3 :: 1.433 HG :: 1.793 HD11 :: 0.714 HD12 :: 0.714 HD13 :: 0.714 HD21 :: 0.746 HD22 :: 0.746 HD23 :: 0.746 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.090 Ave N Shift Values>> N :: 121.98(4.07) 1.Q85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.35 C 0.32 Q 0.18 K 0.07 E 0.03 C Shift Assignments>> C :: 174.290 CA :: 52.322 CB :: 31.065 CG :: 33.537 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 :: 7.906 HA :: 4.591 HB2 :: 1.959 HB3 :: 1.891 HG2 :: 2.253 HG3 :: 2.253 HE21 :: 7.564 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 :: 117.984 NE2 :: 112.528 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.P86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.61 P 0.38 C Shift Assignments>> C :: 175.380 CA :: 62.969 CB :: 34.587 CG :: 25.061 CD :: 50.035 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 :: 4.774 HB2 :: 2.080 HB3 :: 2.408 HG2 :: 1.817 HG3 :: 1.930 HD2 :: 3.620 HD3 :: 3.477 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.V87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 177.059 CA :: 63.276 CB :: 32.398 CG1 :: 21.300 CG2 :: 21.246 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 :: 8.186 HA :: 3.863 HB :: 2.016 HG11 :: 0.972 HG12 :: 0.972 HG13 :: 0.972 HG21 :: 1.055 HG22 :: 1.055 HG23 :: 1.055 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.860 Ave N Shift Values>> N :: 121.02(4.96) 1.M88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.44 C 0.33 A 0.21 HN Overlap>> 1.C57 1.C57 C Shift Assignments>> C :: 175.834 CA :: 54.638 CB :: 34.148 CG :: 32.309 CE :: 17.023 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 :: 7.729 HA :: 4.570 HB2 :: 1.832 HB3 :: 1.991 HG2 :: 2.465 HG3 :: 2.465 HE1 :: 2.017 HE2 :: 2.017 HE3 :: 2.017 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 124.739 Ave N Shift Values>> N :: 120.1(3.88) 1.K89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.39 R 0.18 M 0.02 C Shift Assignments>> C :: 176.231 CA :: 57.269 CB :: 32.964 CG :: 25.101 CD :: 28.927 CE :: 42.021 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 :: 8.728 HA :: 4.235 HB2 :: 1.770 HB3 :: 1.905 HG2 :: 1.386 HG3 :: 1.485 HD2 :: 1.672 HD3 :: 1.672 HE2 :: 2.978 HE3 :: 2.978 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.479 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.636 CA :: 56.638 CB :: 64.509 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.606 HA :: 4.576 HB2 :: 3.788 HB3 :: 3.718 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.335 Ave N Shift Values>> N :: 116.3(3.95) 1.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 C Shift Assignments>> C :: 174.738 CA :: 60.138 CB :: 32.410 CG1 :: 20.898 CG2 :: 20.851 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 :: 8.403 HA :: 4.190 HB :: 1.971 HG11 :: 0.853 HG12 :: 0.853 HG13 :: 0.853 HG21 :: 0.889 HG22 :: 0.889 HG23 :: 0.889 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 :: 122.656 Ave N Shift Values>> N :: 121.02(4.96) 1.P92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 177.403 CA :: 62.894 CB :: 32.494 CG :: 27.587 CD :: 51.265 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 :: 4.579 HB2 :: 2.122 HB3 :: 2.460 HG2 :: 2.080 HG3 :: 2.017 HD2 :: 3.497 HD3 :: 3.924 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.T93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 175.080 CA :: 62.526 CB :: 69.487 CG2 :: 21.789 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 :: 8.535 HA :: 4.325 HB :: 4.361 HG21 :: 1.253 HG22 :: 1.253 HG23 :: 1.253 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.921 Ave N Shift Values>> N :: 115.7(5.05) 1.N94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.2 C 0.15 Y 0.07 F 0.06 L 0.04 HN Overlap>> 1.C60 1.C60 C Shift Assignments>> C :: 175.072 CA :: 52.961 CB :: 38.969 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 :: 8.246 HA :: 4.956 HB2 :: 2.913 HB3 :: 2.851 HD21 :: 7.671 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 :: 119.046 ND2 :: 113.088 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 172.864 CA :: 45.340 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.312 HA2 :: 3.899 HA3 :: 4.336 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.247 Ave N Shift Values>> N :: 109.91(4.29) 1.W96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.59 C 0.39 C Shift Assignments>> C :: 172.910 CA :: 59.947 CB :: 30.249 CD1 :: 125.756 CE3 :: 120.400 CZ2 :: 114.570 CZ3 :: 120.360 CH2 :: 123.235 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.494 HA :: 4.385 HB2 :: 3.097 HB3 :: 3.097 HD1 :: 7.276 HE1 :: 9.888 HE3 :: 7.087 HZ2 :: 7.109 HZ3 :: 6.813 HH2 :: 6.437 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 123.166 NE1 :: 128.948 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.K97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.29 K 0.19 G 0.02 C Shift Assignments>> C :: 174.686 CA :: 53.365 CB :: 36.932 CG :: 25.307 CD :: 29.506 CE :: 42.000 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 :: 6.681 HA :: 5.206 HB2 :: 1.293 HB3 :: 1.185 HG2 :: 1.389 HG3 :: 1.344 HD2 :: 1.428 HD3 :: 1.428 HE2 :: 2.902 HE3 :: 2.937 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 :: 124.830 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 K 0.15 M 0.15 R 0.11 W 0.11 H 0.09 E 0.09 Q 0.05 V 0.03 C Shift Assignments>> C :: 174.812 CA :: 57.319 CB :: 32.148 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.972 HA :: 3.514 HB2 :: 2.998 HB3 :: 2.519 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 :: 124.833 Ave N Shift Values>> N :: 119.95(4.79) 1.K99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.18 M 0.03 G 0.01 C Shift Assignments>> C :: 177.628 CA :: 59.285 CB :: 32.153 CG :: 24.301 CD :: 29.433 CE :: 42.175 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 :: 8.115 HA :: 3.678 HB2 :: 1.733 HB3 :: 1.833 HG2 :: 1.368 HG3 :: 1.368 HD2 :: 1.699 HD3 :: 1.699 HE2 :: 3.027 HE3 :: 3.027 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 :: 117.344 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.2 C 0.19 F 0.17 D 0.16 N 0.13 L 0.06 I 0.03 E 0.02 C Shift Assignments>> C :: 177.209 CA :: 55.792 CB :: 39.205 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 :: 8.284 HA :: 4.527 HB2 :: 2.907 HB3 :: 2.848 HD21 :: 7.080 HD22 :: 7.816 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 :: 117.997 ND2 :: 114.717 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.26 I 0.24 V 0.2 C 0.11 W 0.07 R 0.02 E 0.02 H 0.01 C Shift Assignments>> C :: 176.706 CA :: 62.801 CB :: 30.153 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.136 HA :: 4.073 HB2 :: 2.774 HB3 :: 2.621 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 :: 122.917 Ave N Shift Values>> N :: 119.95(4.79) 1.R102 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 0.06 L 0.01 C Shift Assignments>> C :: 176.575 CA :: 57.440 CB :: 30.255 CG :: 26.950 CD :: 43.522 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.848 HA :: 3.961 HB2 :: 1.650 HB3 :: 1.650 HG2 :: 1.505 HG3 :: 1.450 HD2 :: 3.025 HD3 :: 3.025 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 :: 118.634 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.I103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 C 0.26 C Shift Assignments>> C :: 176.395 CA :: 61.808 CB :: 38.433 CG1 :: 27.484 CG2 :: 17.388 CD1 :: 13.043 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.693 HA :: 4.062 HB :: 1.889 HG12 :: 1.516 HG13 :: 1.186 HG21 :: 0.875 HG22 :: 0.875 HG23 :: 0.875 HD11 :: 0.845 HD12 :: 0.845 HD13 :: 0.845 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.311 Ave N Shift Values>> N :: 121.6(4.72) 1.C104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.16 I 0.15 C 0.13 W 0.11 K 0.1 Q 0.09 E 0.07 H 0.07 L 0.05 C Shift Assignments>> C :: 174.776 CA :: 59.057 CB :: 27.646 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.137 HA :: 4.444 HB2 :: 2.892 HB3 :: 2.892 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 :: 122.635 Ave N Shift Values>> N :: 119.95(4.79) 1.I105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.28 C Shift Assignments>> C :: 176.280 CA :: 61.410 CB :: 38.609 CG1 :: 27.199 CG2 :: 17.458 CD1 :: 13.005 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.207 HA :: 4.203 HB :: 1.891 HG12 :: 1.458 HG13 :: 1.177 HG21 :: 0.895 HG22 :: 0.895 HG23 :: 0.895 HD11 :: 0.831 HD12 :: 0.831 HD13 :: 0.831 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.025 Ave N Shift Values>> N :: 121.6(4.72) 1.S106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.443 CA :: 58.274 CB :: 63.926 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.336 HA :: 4.502 HB2 :: 3.856 HB3 :: 3.856 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.322 Ave N Shift Values>> N :: 116.3(3.95) 1.G107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.720 CA :: 44.638 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.209 HA2 :: 4.139 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 :: 110.961 Ave N Shift Values>> N :: 109.91(4.29) 1.P108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.392 CA :: 63.270 CB :: 32.166 CG :: 27.192 CD :: 49.748 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 :: 4.467 HB2 :: 1.978 HB3 :: 2.291 HG2 :: 2.025 HG3 :: 2.025 HD2 :: 3.626 HD3 :: 3.626 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.S109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.654 CA :: 58.271 CB :: 63.843 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.536 HA :: 4.501 HB2 :: 3.899 HB3 :: 3.899 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.397 Ave N Shift Values>> N :: 116.3(3.95) 1.S110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.Q62 1.Q62 C Shift Assignments>> C :: 173.924 CA :: 58.550 CB :: 63.862 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.339 HA :: 4.470 HB2 :: 3.885 HB3 :: 3.885 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 :: 117.874 Ave N Shift Values>> N :: 116.3(3.95) 1.G111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 R 0.01 C Shift Assignments>> C :: 178.999 CA :: 46.033 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.063 HA2 :: 3.793 HA3 :: 3.742 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.882 Ave N Shift Values>> N :: 109.91(4.29) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 108 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 109 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 111 #Suspicious: 0 C Shift Results: #Consistent: 454 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 696 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 113 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F23 HB3 = 1.497(S), Expected = 2.97, Std = 0.3800, ChiSquare = 1.0605e-04 1.G78 HA3 = 5.488(S), Expected = 3.93, Std = 0.4000, ChiSquare = 9.8199e-05 1.H80 HB3 = 1.442(S), Expected = 3.11, Std = 0.4500, ChiSquare = 2.1001e-04