Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.341 CB :: 64.085 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.185 HB2 :: 3.909 HB3 :: 3.909 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) 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.67 C 0.26 R 0.02 G 0.02 A 0.01 C Shift Assignments>> C :: 177.129 CA :: 55.122 CB :: 42.453 CG :: 26.675 CD1 :: 24.722 CD2 :: 23.556 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 :: 8.641 HA :: 4.421 HB2 :: 1.613 HB3 :: 1.613 HG :: 1.617 HD11 :: 0.920 HD12 :: 0.920 HD13 :: 0.920 HD21 :: 0.875 HD22 :: 0.875 HD23 :: 0.875 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) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.31 A 0.18 C Shift Assignments>> C :: 176.835 CA :: 55.160 CB :: 32.584 CG :: 32.089 CE :: 17.283 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 :: 8.396 HA :: 4.451 HB2 :: 2.078 HB3 :: 1.981 HG2 :: 2.608 HG3 :: 2.521 HE1 :: 2.078 HE2 :: 2.078 HE3 :: 2.078 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 :: 120.143 Ave N Shift Values>> N :: 120.09(3.57) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 M 0.25 C 0.01 C Shift Assignments>> C :: 177.922 CA :: 53.550 CB :: 18.556 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.396 HA :: 4.060 HB1 :: 1.348 HB2 :: 1.348 HB3 :: 1.348 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.344 Ave N Shift Values>> N :: 123.23(3.54) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.17 L 0.16 F 0.13 Y 0.11 C 0.07 K 0.02 C Shift Assignments>> C :: 176.366 CA :: 54.623 CB :: 40.263 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 :: 8.114 HA :: 4.509 HB2 :: 2.693 HB3 :: 2.693 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 :: 116.052 Ave N Shift Values>> N :: 120.65(3.86) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.51 C 0.35 E 0.12 HN Overlap>> 1.E70 1.E70 C Shift Assignments>> C :: 175.842 CA :: 55.311 CB :: 29.590 CG :: 33.898 CD :: 180.446 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 :: 7.935 HA :: 4.377 HB2 :: 2.227 HB3 :: 2.058 HG2 :: 2.364 HG3 :: 2.364 HE21 :: 7.550 HE22 :: 6.822 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 :: 117.717 NE2 :: 112.453 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.21 G 0.08 A 0.04 C Shift Assignments>> C :: 177.496 CA :: 54.065 CB :: 43.268 CG :: 26.776 CD1 :: 23.293 CD2 :: 23.313 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 :: 7.713 HA :: 4.676 HB2 :: 1.839 HB3 :: 1.529 HG :: 1.836 HD11 :: 0.939 HD12 :: 0.939 HD13 :: 0.939 HD21 :: 0.926 HD22 :: 0.926 HD23 :: 0.926 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 :: 121.086 Ave N Shift Values>> N :: 121.86(3.9) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 175.511 CA :: 60.256 CB :: 71.019 CG2 :: 21.458 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 :: 8.800 HA :: 4.475 HB :: 4.778 HG21 :: 1.345 HG22 :: 1.345 HG23 :: 1.345 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 :: 112.688 Ave N Shift Values>> N :: 115.42(4.75) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.28 I 0.25 K 0.06 Q 0.02 C Shift Assignments>> C :: 179.492 CA :: 59.926 CB :: 28.925 CG :: 36.310 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 :: 9.040 HA :: 3.980 HB2 :: 2.066 HB3 :: 2.066 HG2 :: 2.343 HG3 :: 2.421 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 :: 120.380 Ave N Shift Values>> N :: 120.67(3.48) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.29 E 0.27 K 0.04 Q 0.01 HN Overlap>> 1.E122 1.E122 C Shift Assignments>> C :: 179.185 CA :: 59.767 CB :: 28.796 CG :: 36.626 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 :: 8.729 HA :: 4.074 HB2 :: 1.945 HB3 :: 2.053 HG2 :: 2.368 HG3 :: 2.289 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 :: 119.361 Ave N Shift Values>> N :: 120.67(3.48) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 Q 0.41 E 0.13 HN Overlap>> 1.E17 1.E17 C Shift Assignments>> C :: 178.318 CA :: 58.384 CB :: 28.885 CG :: 34.452 CD :: 179.685 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 :: 7.747 HA :: 3.868 HB2 :: 2.409 HB3 :: 1.665 HG2 :: 2.318 HG3 :: 2.362 HE21 :: 7.483 HE22 :: 6.705 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 :: 120.302 NE2 :: 111.015 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 177.731 CA :: 65.959 CB :: 37.511 CG1 :: 29.974 CG2 :: 17.095 CD1 :: 12.696 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 :: 8.456 HA :: 3.718 HB :: 1.969 HG12 :: 1.840 HG13 :: 1.102 HG21 :: 1.136 HG22 :: 1.136 HG23 :: 1.136 HD11 :: 0.885 HD12 :: 0.885 HD13 :: 0.885 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 :: 119.533 Ave N Shift Values>> N :: 121.46(4.28) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.31 I 0.03 C 0.02 HN Overlap>> 1.D132 1.D132 C Shift Assignments>> C :: 181.019 CA :: 55.123 CB :: 17.504 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.018 HA :: 4.139 HB1 :: 1.539 HB2 :: 1.539 HB3 :: 1.539 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.161 Ave N Shift Values>> N :: 123.23(3.54) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.3 I 0.13 K 0.11 Q 0.08 C Shift Assignments>> C :: 180.534 CA :: 59.124 CB :: 28.853 CG :: 35.747 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 :: 7.792 HA :: 4.164 HB2 :: 2.044 HB3 :: 1.922 HG2 :: 2.146 HG3 :: 2.387 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 :: 119.619 Ave N Shift Values>> N :: 120.67(3.48) 1.F15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 F 0.4 HN Overlap>> 1.R89 1.E143 1.R89 1.E143 C Shift Assignments>> C :: 178.700 CA :: 58.857 CB :: 37.476 CD1 :: 129.990 CD2 :: 129.990 CE1 :: 130.555 CE2 :: 130.555 CZ :: 129.696 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 :: 8.587 HA :: 5.064 HB2 :: 3.467 HB3 :: 3.467 HD1 :: 7.184 HD2 :: 7.184 HE1 :: 7.258 HE2 :: 7.258 HZ :: 7.229 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 :: 120.089 Ave N Shift Values>> N :: 120.45(4.18) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.41 R 0.08 C Shift Assignments>> C :: 179.327 CA :: 59.870 CB :: 31.573 CG :: 25.195 CD :: 28.495 CE :: 41.474 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 :: 9.256 HA :: 4.045 HB2 :: 1.941 HB3 :: 1.941 HG2 :: 1.065 HG3 :: 1.224 HD2 :: 1.253 HD3 :: 1.375 HE2 :: 2.600 HE3 :: 2.575 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 :: 123.715 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.29 I 0.13 K 0.12 Q 0.08 HN Overlap>> 1.Q11 1.Q11 C Shift Assignments>> C :: 179.456 CA :: 59.007 CB :: 28.809 CG :: 35.721 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 :: 7.774 HA :: 4.156 HB2 :: 2.211 HB3 :: 2.252 HG2 :: 2.308 HG3 :: 2.431 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 :: 120.262 Ave N Shift Values>> N :: 120.67(3.48) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.4 I 0.02 C 0.02 C Shift Assignments>> C :: 179.060 CA :: 54.829 CB :: 17.798 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.001 HA :: 4.315 HB1 :: 1.986 HB2 :: 1.986 HB3 :: 1.986 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.590 Ave N Shift Values>> N :: 123.23(3.54) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 177.290 CA :: 61.757 CB :: 39.138 CD1 :: 131.568 CD2 :: 131.568 CE1 :: 130.897 CE2 :: 130.897 CZ :: 130.083 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 :: 8.859 HA :: 3.234 HB2 :: 2.952 HB3 :: 3.198 HD1 :: 6.654 HD2 :: 6.654 HE1 :: 7.036 HE2 :: 7.036 HZ :: 7.186 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 :: 119.363 Ave N Shift Values>> N :: 120.45(4.18) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.955 CA :: 61.007 CB :: 62.960 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.934 HA :: 4.142 HB2 :: 4.154 HB3 :: 4.043 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 :: 112.556 Ave N Shift Values>> N :: 116.28(3.52) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.35 C Shift Assignments>> C :: 178.010 CA :: 56.795 CB :: 41.132 CG :: 26.492 CD1 :: 24.124 CD2 :: 23.650 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 :: 7.434 HA :: 4.016 HB2 :: 1.736 HB3 :: 1.619 HG :: 1.495 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 HD21 :: 0.732 HD22 :: 0.732 HD23 :: 0.732 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 :: 120.816 Ave N Shift Values>> N :: 121.86(3.9) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.72 C 0.27 C Shift Assignments>> C :: 176.762 CA :: 59.020 CB :: 40.730 CD1 :: 131.335 CD2 :: 131.335 CE1 :: 131.487 CE2 :: 131.487 CZ :: 129.580 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 :: 7.326 HA :: 4.244 HB2 :: 2.693 HB3 :: 2.652 HD1 :: 7.309 HD2 :: 7.309 HE1 :: 7.368 HE2 :: 7.368 HZ :: 7.174 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 :: 115.049 Ave N Shift Values>> N :: 120.45(4.18) 1.D23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.63 D 0.13 C 0.08 F 0.04 Y 0.04 L 0.03 C Shift Assignments>> C :: 177.167 CA :: 52.041 CB :: 38.598 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 :: 7.851 HA :: 4.551 HB2 :: 2.386 HB3 :: 1.512(S) 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 :: 117.496 Ave N Shift Values>> N :: 120.65(3.86) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.4 R 0.15 C Shift Assignments>> C :: 178.127 CA :: 58.158 CB :: 32.383 CG :: 24.177 CD :: 28.135 CE :: 41.756 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 :: 7.687 HA :: 3.984 HB2 :: 1.893 HB3 :: 1.893 HG2 :: 1.571 HG3 :: 1.488 HD2 :: 1.722 HD3 :: 1.722 HE2 :: 3.036 HE3 :: 3.036 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 :: 124.470 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.21 C 0.07 F 0.05 L 0.05 Y 0.05 C Shift Assignments>> C :: 177.687 CA :: 52.459 CB :: 39.191 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 :: 8.067 HA :: 4.606 HB2 :: 3.067 HB3 :: 2.639 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 :: 113.822 Ave N Shift Values>> N :: 120.65(3.86) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 175.132 CA :: 46.874 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.698 HA2 :: 3.852 HA3 :: 3.903 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.208 Ave N Shift Values>> N :: 109.67(3.87) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.27 L 0.14 F 0.08 Y 0.07 C 0.06 K 0.01 C Shift Assignments>> C :: 177.452 CA :: 53.493 CB :: 40.248 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 :: 8.397 HA :: 4.523 HB2 :: 3.061 HB3 :: 2.461 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 :: 120.603 Ave N Shift Values>> N :: 120.65(3.86) 1.G28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.8 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.679 CA :: 45.181 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.648(S) HA2 :: 3.708 HA3 :: 4.373 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.187 Ave N Shift Values>> N :: 109.67(3.87) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.66 C 0.33 C Shift Assignments>> C :: 172.872 CA :: 59.764 CB :: 72.319 CG2 :: 21.346 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 :: 8.144 HA :: 5.310 HB :: 3.858 HG21 :: 1.050 HG22 :: 1.050 HG23 :: 1.050 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 :: 112.865 Ave N Shift Values>> N :: 115.42(4.75) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.37 C Shift Assignments>> C :: 176.072 CA :: 60.144 CB :: 39.302 CG1 :: 26.725 CG2 :: 17.374 CD1 :: 15.076 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 :: 9.821 HA :: 4.980 HB :: 1.805 HG12 :: 0.299 HG13 :: 1.167 HG21 :: 0.898 HG22 :: 0.898 HG23 :: 0.898 HD11 :: 0.265 HD12 :: 0.265 HD13 :: 0.265 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 :: 127.035 Ave N Shift Values>> N :: 121.46(4.28) 1.T31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.63 C 0.36 C Shift Assignments>> C :: 176.542 CA :: 59.396 CB :: 72.162 CG2 :: 21.695 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 :: 8.469 HA :: 4.800 HB :: 4.840 HG21 :: 1.310 HG22 :: 1.310 HG23 :: 1.310 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 :: 116.509 Ave N Shift Values>> N :: 115.42(4.75) 1.T32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 177.188 CA :: 66.253 CB :: 67.459 CG2 :: 23.039 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 :: 9.128 HA :: 3.803 HB :: 4.217 HG21 :: 1.284 HG22 :: 1.284 HG23 :: 1.284 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 :: 112.790 Ave N Shift Values>> N :: 115.42(4.75) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.42 R 0.13 C Shift Assignments>> C :: 179.880 CA :: 58.939 CB :: 32.235 CG :: 24.721 CD :: 28.402 CE :: 41.800 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 :: 7.695 HA :: 4.148 HB2 :: 1.818 HB3 :: 1.880 HG2 :: 1.419 HG3 :: 1.516 HD2 :: 1.701 HD3 :: 1.701 HE2 :: 2.999 HE3 :: 2.999 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 :: 120.844 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 I 0.31 E 0.17 HN Overlap>> 1.M74 1.M74 C Shift Assignments>> C :: 179.140 CA :: 59.139 CB :: 29.545 CG :: 38.096 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 :: 7.687 HA :: 4.068 HB2 :: 2.612 HB3 :: 2.401 HG2 :: 2.344 HG3 :: 2.505 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 :: 121.463 Ave N Shift Values>> N :: 120.67(3.48) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.37 G 0.01 R 0.01 HN Overlap>> 1.E48 1.E48 C Shift Assignments>> C :: 178.934 CA :: 57.827 CB :: 42.380 CG :: 26.300 CD1 :: 24.674 CD2 :: 23.476 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 :: 8.745 HA :: 4.123 HB2 :: 1.887 HB3 :: 1.537 HG :: 1.643 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 HD21 :: 0.897 HD22 :: 0.897 HD23 :: 0.897 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 :: 120.583 Ave N Shift Values>> N :: 121.86(3.9) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.5 P 0.2 C 0.1 A 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 175.177 CA :: 48.003 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.670 HA2 :: 3.591 HA3 :: 4.003 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.530 Ave N Shift Values>> N :: 109.67(3.87) 1.T37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 177.137 CA :: 66.648 CB :: 68.383 CG2 :: 21.255 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 :: 7.930 HA :: 3.938 HB :: 4.334 HG21 :: 1.289 HG22 :: 1.289 HG23 :: 1.289 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 :: 117.925 Ave N Shift Values>> N :: 115.42(4.75) 1.V38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 179.243 CA :: 65.962 CB :: 31.070 CG1 :: 22.548 CG2 :: 20.225 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.643 HA :: 3.523 HB :: 1.984 HG11 :: 0.690 HG12 :: 0.690 HG13 :: 0.690 HG21 :: 0.409 HG22 :: 0.409 HG23 :: 0.409 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.046 Ave N Shift Values>> N :: 121.14(4.54) 1.M39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.4 C Shift Assignments>> C :: 179.125 CA :: 58.886 CB :: 31.211 CG :: 32.456 CE :: 16.804 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 :: 8.497 HA :: 4.133 HB2 :: 2.033 HB3 :: 1.881 HG2 :: 2.638 HG3 :: 2.713 HE1 :: 2.102 HE2 :: 2.102 HE3 :: 2.102 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 :: 118.442 Ave N Shift Values>> N :: 120.09(3.57) 1.R40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.41 G 0.06 K 0.04 L 0.03 C Shift Assignments>> C :: 181.224 CA :: 58.886 CB :: 28.835 CG :: 27.456 CD :: 43.216 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 :: 8.536 HA :: 4.833 HB2 :: 1.920 HB3 :: 1.859 HG2 :: 1.961 HG3 :: 1.657 HD2 :: 3.329 HD3 :: 3.146 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 :: 118.929 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.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.839 CA :: 61.249 CB :: 62.464 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.925 HA :: 4.425 HB2 :: 4.081 HB3 :: 4.131 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 :: 118.832 Ave N Shift Values>> N :: 116.28(3.52) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.21 A 0.19 C Shift Assignments>> C :: 177.540 CA :: 54.232 CB :: 41.670 CG :: 25.856 CD1 :: 25.459 CD2 :: 21.957 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 :: 7.395 HA :: 4.517 HB2 :: 1.915 HB3 :: 1.815 HG :: 1.820 HD11 :: 0.850 HD12 :: 0.850 HD13 :: 0.850 HD21 :: 0.847 HD22 :: 0.847 HD23 :: 0.847 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 :: 120.676 Ave N Shift Values>> N :: 121.86(3.9) 1.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 174.384 CA :: 45.308 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.885 HA2 :: 3.813 HA3 :: 4.288 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.840 Ave N Shift Values>> N :: 109.67(3.87) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.6 C 0.35 E 0.03 HN Overlap>> 1.E107 1.E107 C Shift Assignments>> C :: 174.134 CA :: 54.184 CB :: 30.274 CG :: 33.616 CD :: 179.136 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 :: 7.805 HA :: 4.502 HB2 :: 2.152 HB3 :: 1.667 HG2 :: 2.269 HG3 :: 2.238 HE21 :: 7.338 HE22 :: 6.717 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 :: 118.414 NE2 :: 111.056 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.66 D 0.25 C 0.08 C Shift Assignments>> CA :: 50.957 CB :: 38.909 CG :: 178.128 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 :: 8.733 HA :: 5.201 HB2 :: 2.800 HB3 :: 2.532 HD21 :: 7.550 HD22 :: 6.733 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 :: 116.265 ND2 :: 112.130 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.62 C 0.37 C Shift Assignments>> C :: 177.745 CA :: 62.105 CB :: 31.703 CG :: 27.268 CD :: 49.590 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 :: 4.787 HB2 :: 2.250 HB3 :: 1.949 HG2 :: 1.952 HG3 :: 1.952 HD2 :: 3.315 HD3 :: 3.610 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.T47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 175.159 CA :: 60.078 CB :: 71.001 CG2 :: 21.613 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 :: 8.767 HA :: 4.451 HB :: 4.744 HG21 :: 1.367 HG22 :: 1.367 HG23 :: 1.367 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 :: 112.958 Ave N Shift Values>> N :: 115.42(4.75) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.27 I 0.21 K 0.08 Q 0.04 HN Overlap>> 1.L35 1.L35 C Shift Assignments>> C :: 178.949 CA :: 59.741 CB :: 28.692 CG :: 35.961 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 :: 8.824 HA :: 4.006 HB2 :: 2.060 HB3 :: 2.060 HG2 :: 2.361 HG3 :: 2.340 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 :: 120.607 Ave N Shift Values>> N :: 120.67(3.48) 1.A49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.43 I 0.02 C 0.02 C Shift Assignments>> C :: 180.226 CA :: 54.716 CB :: 17.873 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.279 HA :: 4.119 HB1 :: 1.405 HB2 :: 1.405 HB3 :: 1.405 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.678 Ave N Shift Values>> N :: 123.23(3.54) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.32 I 0.22 K 0.03 M 0.01 C Shift Assignments>> C :: 180.182 CA :: 58.857 CB :: 29.368 CG :: 37.191 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 :: 7.712 HA :: 4.052 HB2 :: 2.348 HB3 :: 1.906 HG2 :: 2.355 HG3 :: 2.299 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 :: 118.703 Ave N Shift Values>> N :: 120.67(3.48) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.38 R 0.01 G 0.01 C Shift Assignments>> C :: 178.494 CA :: 57.679 CB :: 42.056 CG :: 25.621 CD1 :: 25.603 CD2 :: 23.212 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 :: 8.192 HA :: 4.094 HB2 :: 2.086 HB3 :: 1.270 HG :: 0.875 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 HD21 :: 0.829 HD22 :: 0.829 HD23 :: 0.829 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 :: 120.420 Ave N Shift Values>> N :: 121.86(3.9) 1.Q52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 Q 0.43 E 0.07 C Shift Assignments>> C :: 178.518 CA :: 58.197 CB :: 27.904 CG :: 33.870 CD :: 180.138 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 :: 8.212 HA :: 3.838 HB2 :: 2.159 HB3 :: 2.217 HG2 :: 2.441 HG3 :: 2.469 HE21 :: 6.879 HE22 :: 7.504 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 :: 118.200 NE2 :: 112.848 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.26 C 0.12 D 0.11 L 0.09 I 0.06 N 0.03 K 0.01 HN Overlap>> 1.D125 1.D125 C Shift Assignments>> C :: 178.635 CA :: 57.262 CB :: 39.962 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 :: 8.108 HA :: 4.430 HB2 :: 2.807 HB3 :: 2.685 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 :: 119.922 Ave N Shift Values>> N :: 120.65(3.86) 1.M54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.43 HN Overlap>> 1.Q146 1.Q146 C Shift Assignments>> C :: 178.876 CA :: 59.108 CB :: 32.930 CG :: 32.278 CE :: 17.117 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 :: 7.865 HA :: 4.044 HB2 :: 2.309 HB3 :: 1.987 HG2 :: 2.551 HG3 :: 2.802 HE1 :: 1.770 HE2 :: 1.770 HE3 :: 1.770 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 :: 119.290 Ave N Shift Values>> N :: 120.09(3.57) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 HN Overlap>> 1.R115 1.R115 C Shift Assignments>> C :: 177.760 CA :: 64.480 CB :: 36.980 CG1 :: 28.677 CG2 :: 15.718 CD1 :: 12.602 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 :: 7.710 HA :: 3.515 HB :: 1.953 HG12 :: 1.029 HG13 :: 1.688 HG21 :: 0.702 HG22 :: 0.702 HG23 :: 0.702 HD11 :: 0.745 HD12 :: 0.745 HD13 :: 0.745 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 :: 118.056 Ave N Shift Values>> N :: 121.46(4.28) 1.N56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 C 0.4 D 0.06 C Shift Assignments>> C :: 177.393 CA :: 55.586 CB :: 37.655 CG :: 176.278 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 :: 8.606 HA :: 4.392 HB2 :: 2.892 HB3 :: 3.003 HD21 :: 6.952 HD22 :: 7.855 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 :: 117.688 ND2 :: 111.700 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 K 0.07 I 0.06 Q 0.06 M 0.05 C Shift Assignments>> C :: 177.569 CA :: 58.632 CB :: 30.099 CG :: 35.980 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 :: 7.580 HA :: 4.043 HB2 :: 2.142 HB3 :: 2.017 HG2 :: 2.271 HG3 :: 2.444 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 :: 116.316 Ave N Shift Values>> N :: 120.67(3.48) 1.V58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 V 0.44 C Shift Assignments>> C :: 175.749 CA :: 60.417 CB :: 32.366 CG1 :: 21.581 CG2 :: 19.133 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.219 HA :: 4.482 HB :: 2.404 HG11 :: 0.830 HG12 :: 0.830 HG13 :: 0.830 HG21 :: 0.921 HG22 :: 0.921 HG23 :: 0.921 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 108.390 Ave N Shift Values>> N :: 121.14(4.54) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.29 L 0.11 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 176.219 CA :: 53.468 CB :: 39.865 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 :: 7.674 HA :: 4.642 HB2 :: 2.751 HB3 :: 2.577 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 :: 121.728 Ave N Shift Values>> N :: 120.65(3.86) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.21 C 0.02 C Shift Assignments>> C :: 178.626 CA :: 53.985 CB :: 19.146 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.481 HA :: 4.216 HB1 :: 1.543 HB2 :: 1.543 HB3 :: 1.543 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.790 Ave N Shift Values>> N :: 123.23(3.54) 1.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.25 L 0.07 C 0.07 F 0.05 Y 0.04 C Shift Assignments>> C :: 177.848 CA :: 52.411 CB :: 39.551 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 :: 8.158 HA :: 4.623 HB2 :: 3.056 HB3 :: 2.677 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 :: 113.667 Ave N Shift Values>> N :: 120.65(3.86) 1.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.06 L 0.05 HN Overlap>> 1.G135 1.G135 C Shift Assignments>> C :: 174.933 CA :: 46.942 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.585 HA2 :: 3.807 HA3 :: 3.910 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.314 Ave N Shift Values>> N :: 109.67(3.87) 1.N63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 C 0.2 D 0.14 E 0.01 HN Overlap>> 1.E142 1.E142 C Shift Assignments>> C :: 176.835 CA :: 52.223 CB :: 37.366 CG :: 178.590 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 :: 8.086 HA :: 4.657 HB2 :: 3.317 HB3 :: 2.657 HD21 :: 7.751 HD22 :: 6.986 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 :: 118.384 ND2 :: 115.028 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 173.254 CA :: 45.397 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.618(S) HA2 :: 3.496 HA3 :: 4.224 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.412 Ave N Shift Values>> N :: 109.67(3.87) 1.T65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.64 C 0.35 C Shift Assignments>> C :: 173.195 CA :: 59.301 CB :: 71.695 CG2 :: 22.119 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 :: 7.684 HA :: 4.766 HB :: 4.025 HG21 :: 1.124 HG22 :: 1.124 HG23 :: 1.124 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 :: 108.877 Ave N Shift Values>> N :: 115.42(4.75) 1.I66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.38 HN Overlap>> 1.S104 1.S104 C Shift Assignments>> C :: 175.529 CA :: 59.684 CB :: 39.417 CG1 :: 27.140 CG2 :: 18.079 CD1 :: 13.262 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 :: 8.912 HA :: 5.190 HB :: 2.073 HG12 :: 1.007 HG13 :: 1.567 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 HD11 :: 0.817 HD12 :: 0.817 HD13 :: 0.817 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 :: 123.673 Ave N Shift Values>> N :: 121.46(4.28) 1.D67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.23 N 0.14 K 0.07 C 0.05 F 0.04 R 0.03 Y 0.02 C Shift Assignments>> C :: 176.322 CA :: 51.843 CB :: 41.787 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 :: 8.824 HA :: 5.384 HB2 :: 3.120 HB3 :: 2.847 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 :: 128.135 Ave N Shift Values>> N :: 120.65(3.86) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 F 0.36 C Shift Assignments>> CA :: 63.170 CB :: 35.601 CD1 :: 131.295 CD2 :: 131.295 CE1 :: 130.570 CE2 :: 130.570 CZ :: 130.250 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 :: 8.943 HA :: 4.024 HB2 :: 2.130 HB3 :: 2.832 HD1 :: 6.771 HD2 :: 6.771 HE1 :: 7.212 HE2 :: 7.212 HZ :: 7.355 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 :: 118.627 Ave N Shift Values>> N :: 120.45(4.18) 1.P69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.47 C 0.41 G 0.11 C Shift Assignments>> C :: 180.037 CA :: 66.392 CB :: 30.374 CG :: 28.138 CD :: 48.673 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 :: 3.876 HB2 :: 2.255 HB3 :: 1.921 HG2 :: 2.206 HG3 :: 1.917 HD2 :: 3.767 HD3 :: 3.804 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.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.35 I 0.18 K 0.06 Q 0.01 HN Overlap>> 1.Q6 1.Q6 C Shift Assignments>> C :: 178.773 CA :: 58.566 CB :: 29.026 CG :: 36.729 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 :: 7.969 HA :: 4.108 HB2 :: 2.070 HB3 :: 2.600 HG2 :: 2.501 HG3 :: 2.959 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 :: 117.615 Ave N Shift Values>> N :: 120.67(3.48) 1.F71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 177.041 CA :: 61.027 CB :: 39.707 CD1 :: 131.246 CD2 :: 131.246 CE1 :: 131.260 CE2 :: 131.260 CZ :: 129.326 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 :: 8.861 HA :: 3.974 HB2 :: 3.524 HB3 :: 3.209 HD1 :: 7.037 HD2 :: 7.037 HE1 :: 6.945 HE2 :: 6.945 HZ :: 7.169 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 :: 123.460 Ave N Shift Values>> N :: 120.45(4.18) 1.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.43 C Shift Assignments>> C :: 178.949 CA :: 57.596 CB :: 40.742 CG :: 25.322 CD1 :: 25.266 CD2 :: 23.910 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 :: 8.411 HA :: 3.368 HB2 :: 1.606 HB3 :: 1.121 HG :: 1.019 HD11 :: 0.622 HD12 :: 0.622 HD13 :: 0.622 HD21 :: 0.647 HD22 :: 0.647 HD23 :: 0.647 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 :: 118.749 Ave N Shift Values>> N :: 121.86(3.9) 1.T73 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 :: 175.955 CA :: 66.313 CB :: 68.075 CG2 :: 21.807 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 :: 7.522 HA :: 3.753 HB :: 4.357 HG21 :: 1.218 HG22 :: 1.218 HG23 :: 1.218 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 :: 115.213 Ave N Shift Values>> N :: 115.42(4.75) 1.M74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.43 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 178.098 CA :: 58.603 CB :: 32.905 CG :: 31.222 CE :: 17.239 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 :: 7.783 HA :: 3.773 HB2 :: 2.139 HB3 :: 1.978 HG2 :: 2.436 HG3 :: 2.130 HE1 :: 1.788 HE2 :: 1.788 HE3 :: 1.788 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 :: 121.455 Ave N Shift Values>> N :: 120.09(3.57) 1.M75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.36 A 0.17 C Shift Assignments>> C :: 178.700 CA :: 55.472 CB :: 30.693 CG :: 31.812 CE :: 17.400 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 :: 8.077 HA :: 3.998 HB2 :: 1.097 HB3 :: 0.994 HG2 :: 1.306 HG3 :: 1.306 HE1 :: 1.699 HE2 :: 1.699 HE3 :: 1.699 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 :: 116.557 Ave N Shift Values>> N :: 120.09(3.57) 1.A76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.47 I 0.01 C 0.01 C Shift Assignments>> C :: 179.683 CA :: 54.376 CB :: 17.779 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.303 HA :: 4.089 HB1 :: 1.372 HB2 :: 1.372 HB3 :: 1.372 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.410 Ave N Shift Values>> N :: 123.23(3.54) 1.R77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.43 G 0.06 K 0.03 C Shift Assignments>> C :: 177.701 CA :: 58.042 CB :: 30.008 CG :: 27.232 CD :: 43.395 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 :: 7.622 HA :: 4.102 HB2 :: 1.919 HB3 :: 1.849 HG2 :: 1.668 HG3 :: 1.795 HD2 :: 3.098 HD3 :: 3.120 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 :: 116.451 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.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.4 R 0.13 C Shift Assignments>> C :: 177.525 CA :: 56.721 CB :: 32.213 CG :: 24.482 CD :: 28.601 CE :: 41.688 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 :: 7.577 HA :: 4.239 HB2 :: 1.924 HB3 :: 1.825 HG2 :: 1.454 HG3 :: 1.513 HD2 :: 1.650 HD3 :: 1.650 HE2 :: 2.924 HE3 :: 2.972 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 :: 118.021 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.42 A 0.06 C Shift Assignments>> C :: 176.322 CA :: 56.345 CB :: 32.946 CG :: 31.824 CE :: 16.750 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 :: 7.772 HA :: 4.351 HB2 :: 2.200 HB3 :: 2.131 HG2 :: 2.753 HG3 :: 2.651 HE1 :: 2.135 HE2 :: 2.135 HE3 :: 2.135 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 :: 118.929 Ave N Shift Values>> N :: 120.09(3.57) 1.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.39 R 0.11 C Shift Assignments>> C :: 176.395 CA :: 56.144 CB :: 32.808 CG :: 24.315 CD :: 28.730 CE :: 41.766 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 :: 7.955 HA :: 4.327 HB2 :: 1.887 HB3 :: 1.820 HG2 :: 1.501 HG3 :: 1.467 HD2 :: 1.690 HD3 :: 1.690 HE2 :: 2.998 HE3 :: 2.922 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 :: 120.686 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.19 N 0.14 F 0.1 Y 0.08 K 0.06 C 0.06 C Shift Assignments>> C :: 176.644 CA :: 54.286 CB :: 40.793 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 :: 8.341 HA :: 4.689 HB2 :: 2.773 HB3 :: 2.681 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 :: 121.721 Ave N Shift Values>> N :: 120.65(3.86) 1.T82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.584 CA :: 61.955 CB :: 69.586 CG2 :: 21.336 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 :: 8.123 HA :: 4.323 HB :: 4.283 HG21 :: 1.231 HG22 :: 1.231 HG23 :: 1.231 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 :: 114.594 Ave N Shift Values>> N :: 115.42(4.75) 1.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.21 N 0.1 F 0.1 K 0.09 Y 0.08 C 0.05 R 0.01 C Shift Assignments>> C :: 176.674 CA :: 54.491 CB :: 41.040 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 :: 8.439 HA :: 4.699 HB2 :: 2.701 HB3 :: 2.751 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 :: 123.126 Ave N Shift Values>> N :: 120.65(3.86) 1.S84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.393 CA :: 58.943 CB :: 63.550 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.418 HA :: 4.458 HB2 :: 4.081 HB3 :: 3.977 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 :: 116.982 Ave N Shift Values>> N :: 116.28(3.52) 1.E85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.32 K 0.13 Q 0.1 I 0.08 M 0.01 C Shift Assignments>> C :: 177.716 CA :: 58.539 CB :: 29.227 CG :: 35.671 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 :: 8.504 HA :: 4.211 HB2 :: 2.142 HB3 :: 2.106 HG2 :: 2.387 HG3 :: 2.337 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 :: 122.632 Ave N Shift Values>> N :: 120.67(3.48) 1.E86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.31 I 0.16 K 0.09 Q 0.05 M 0.01 C Shift Assignments>> C :: 178.885 CA :: 59.365 CB :: 29.065 CG :: 35.948 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 :: 8.333 HA :: 4.061 HB2 :: 2.130 HB3 :: 2.079 HG2 :: 2.364 HG3 :: 2.344 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 :: 119.077 Ave N Shift Values>> N :: 120.67(3.48) 1.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 K 0.11 I 0.1 Q 0.08 M 0.01 C Shift Assignments>> C :: 179.823 CA :: 58.910 CB :: 29.266 CG :: 35.744 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 :: 8.130 HA :: 4.146 HB2 :: 2.199 HB3 :: 2.117 HG2 :: 2.356 HG3 :: 2.298 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 :: 119.138 Ave N Shift Values>> N :: 120.67(3.48) 1.L88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.44 R 0.06 C Shift Assignments>> C :: 178.905 CA :: 57.716 CB :: 41.861 CG :: 26.916 CD1 :: 23.245 CD2 :: 25.827 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 :: 8.152 HA :: 4.391 HB2 :: 2.290 HB3 :: 1.714 HG :: 1.850 HD11 :: 0.888 HD12 :: 0.888 HD13 :: 0.888 HD21 :: 0.905 HD22 :: 0.905 HD23 :: 0.905 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 :: 122.103 Ave N Shift Values>> N :: 121.86(3.9) 1.R89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.38 K 0.11 G 0.02 L 0.01 HN Overlap>> 1.F15 1.F15 C Shift Assignments>> C :: 179.507 CA :: 59.411 CB :: 29.460 CG :: 26.929 CD :: 42.712 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 :: 8.499 HA :: 4.050 HB2 :: 2.015 HB3 :: 1.769 HG2 :: 1.507 HG3 :: 1.746 HD2 :: 2.837 HD3 :: 2.894 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 :: 120.092 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.E90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.26 K 0.16 Q 0.15 I 0.07 M 0.01 R 0.01 C Shift Assignments>> C :: 178.068 CA :: 58.590 CB :: 28.929 CG :: 35.277 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 :: 8.040 HA :: 4.167 HB2 :: 2.076 HB3 :: 2.138 HG2 :: 2.357 HG3 :: 2.357 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 :: 119.315 Ave N Shift Values>> N :: 120.67(3.48) 1.A91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.38 I 0.02 C 0.01 C Shift Assignments>> C :: 179.855 CA :: 54.726 CB :: 17.570 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.996 HA :: 4.211 HB1 :: 1.808 HB2 :: 1.808 HB3 :: 1.808 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.794 Ave N Shift Values>> N :: 123.23(3.54) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 176.454 CA :: 61.232 CB :: 38.927 CD1 :: 131.529 CD2 :: 131.529 CE1 :: 129.122 CE2 :: 129.122 CZ :: 130.692 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 :: 8.360 HA :: 3.130 HB2 :: 2.738 HB3 :: 3.024 HD1 :: 6.542 HD2 :: 6.542 HE1 :: 7.072 HE2 :: 7.072 HZ :: 6.961 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 :: 119.368 Ave N Shift Values>> N :: 120.45(4.18) 1.R93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.44 G 0.06 K 0.03 C Shift Assignments>> C :: 178.421 CA :: 58.841 CB :: 29.906 CG :: 27.365 CD :: 43.314 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 :: 7.895 HA :: 3.865 HB2 :: 1.957 HB3 :: 1.957 HG2 :: 1.660 HG3 :: 1.845 HD2 :: 3.164 HD3 :: 3.227 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 :: 117.178 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.V94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 177.334 CA :: 65.032 CB :: 31.544 CG1 :: 22.163 CG2 :: 20.973 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.541 HA :: 3.600 HB :: 2.173 HG11 :: 1.079 HG12 :: 1.079 HG13 :: 1.079 HG21 :: 0.916 HG22 :: 0.916 HG23 :: 0.916 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 115.719 Ave N Shift Values>> N :: 121.14(4.54) 1.E95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.28 K 0.15 Q 0.13 I 0.08 R 0.01 C Shift Assignments>> C :: 176.953 CA :: 58.256 CB :: 28.687 CG :: 35.518 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 :: 7.011 HA :: 4.008 HB2 :: 1.979 HB3 :: 1.548 HG2 :: 2.050 HG3 :: 2.595 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 :: 117.921 Ave N Shift Values>> N :: 120.67(3.48) 1.D96 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.69 C 0.1 D 0.08 Y 0.03 F 0.03 L 0.01 M 0.01 C Shift Assignments>> C :: 177.202 CA :: 51.473 CB :: 38.074 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 :: 7.626 HA :: 4.450 HB2 :: 2.305 HB3 :: 1.404(S) 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 :: 117.365 Ave N Shift Values>> N :: 120.65(3.86) 1.K97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.38 R 0.16 C Shift Assignments>> C :: 178.333 CA :: 58.605 CB :: 32.430 CG :: 23.927 CD :: 28.059 CE :: 41.814 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 :: 7.357 HA :: 3.901 HB2 :: 1.899 HB3 :: 1.899 HG2 :: 1.575 HG3 :: 1.492 HD2 :: 1.724 HD3 :: 1.724 HE2 :: 3.039 HE3 :: 3.039 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 :: 124.733 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.26 L 0.07 C 0.07 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.775 CA :: 52.657 CB :: 39.593 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 :: 8.352 HA :: 4.568 HB2 :: 3.093 HB3 :: 2.678 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 :: 114.048 Ave N Shift Values>> N :: 120.65(3.86) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 175.082 CA :: 46.827 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.828 HA2 :: 3.860 HA3 :: 3.819 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.454 Ave N Shift Values>> N :: 109.67(3.87) 1.N100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.31 C 0.27 E 0.03 C Shift Assignments>> C :: 175.969 CA :: 52.483 CB :: 37.881 CG :: 179.702 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 :: 8.334 HA :: 4.635 HB2 :: 2.694 HB3 :: 3.407 HD21 :: 7.405 HD22 :: 8.073 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 :: 119.607 ND2 :: 116.631 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.61 L 0.2 R 0.08 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.314 CA :: 44.682 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.640(S) HA2 :: 3.421 HA3 :: 4.072 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.007 Ave N Shift Values>> N :: 109.67(3.87) 1.Y102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.72 C 0.2 G 0.06 C Shift Assignments>> C :: 174.736 CA :: 55.662 CB :: 42.801 CD1 :: 133.048 CD2 :: 133.048 CE1 :: 117.763 CE2 :: 117.763 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 :: 7.610 HA :: 5.186 HB2 :: 2.535 HB3 :: 2.504 HD1 :: 6.758 HD2 :: 6.758 HE1 :: 6.918 HE2 :: 6.918 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 :: 115.913 Ave N Shift Values>> N :: 120.52(4.2) 1.I103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 175.634 CA :: 60.438 CB :: 38.919 CG1 :: 26.679 CG2 :: 17.251 CD1 :: 14.994 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 :: 10.228 HA :: 4.816 HB :: 1.836 HG12 :: 1.176 HG13 :: 0.268 HG21 :: 0.949 HG22 :: 0.949 HG23 :: 0.949 HD11 :: 0.557 HD12 :: 0.557 HD13 :: 0.557 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 :: 127.698 Ave N Shift Values>> N :: 121.46(4.28) 1.S104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 T 0.05 HN Overlap>> 1.I66 1.I66 C Shift Assignments>> C :: 175.191 CA :: 55.499 CB :: 66.371 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.947 HA :: 4.849 HB2 :: 4.446 HB3 :: 4.005 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 :: 123.581 Ave N Shift Values>> N :: 116.28(3.52) 1.A105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.24 I 0.06 C 0.02 C Shift Assignments>> C :: 179.272 CA :: 55.660 CB :: 17.683 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.251 HA :: 3.929 HB1 :: 1.489 HB2 :: 1.489 HB3 :: 1.489 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.829 Ave N Shift Values>> N :: 123.23(3.54) 1.A106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.43 I 0.02 C 0.02 HN Overlap>> 1.E142 1.E142 C Shift Assignments>> C :: 181.180 CA :: 54.841 CB :: 18.043 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.209 HA :: 4.037 HB1 :: 1.435 HB2 :: 1.435 HB3 :: 1.435 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.442 Ave N Shift Values>> N :: 123.23(3.54) 1.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 I 0.32 E 0.24 K 0.02 HN Overlap>> 1.Q44 1.Q44 C Shift Assignments>> C :: 179.272 CA :: 59.141 CB :: 28.756 CG :: 37.363 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 :: 7.752 HA :: 3.992 HB2 :: 2.553 HB3 :: 2.393 HG2 :: 2.544 HG3 :: 2.309 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 :: 118.406 Ave N Shift Values>> N :: 120.67(3.48) 1.L108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.37 R 0.01 C Shift Assignments>> C :: 178.553 CA :: 57.292 CB :: 41.443 CG :: 26.530 CD1 :: 25.557 CD2 :: 23.610 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 :: 8.793 HA :: 4.072 HB2 :: 1.826 HB3 :: 1.533 HG :: 1.635 HD11 :: 0.922 HD12 :: 0.922 HD13 :: 0.922 HD21 :: 0.971 HD22 :: 0.971 HD23 :: 0.971 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 :: 122.413 Ave N Shift Values>> N :: 121.86(3.9) 1.R109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.41 G 0.06 K 0.04 C Shift Assignments>> C :: 179.140 CA :: 59.786 CB :: 29.824 CG :: 27.690 CD :: 43.217 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 :: 8.421 HA :: 3.857 HB2 :: 2.007 HB3 :: 2.007 HG2 :: 1.765 HG3 :: 1.632 HD2 :: 3.175 HD3 :: 3.289 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 :: 118.074 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.I110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 177.804 CA :: 64.553 CB :: 38.058 CG1 :: 28.609 CG2 :: 16.983 CD1 :: 12.965 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 :: 7.401 HA :: 3.787 HB :: 2.060 HG12 :: 1.793 HG13 :: 1.218 HG21 :: 0.962 HG22 :: 0.962 HG23 :: 0.962 HD11 :: 0.915 HD12 :: 0.915 HD13 :: 0.915 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 :: 120.191 Ave N Shift Values>> N :: 121.46(4.28) 1.V111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 178.802 CA :: 65.690 CB :: 31.592 CG1 :: 22.537 CG2 :: 20.435 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.907 HA :: 3.763 HB :: 2.348 HG11 :: 1.153 HG12 :: 1.153 HG13 :: 1.153 HG21 :: 0.967 HG22 :: 0.967 HG23 :: 0.967 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.330 Ave N Shift Values>> N :: 121.14(4.54) 1.M112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 M 0.44 A 0.06 C Shift Assignments>> C :: 178.890 CA :: 56.719 CB :: 30.384 CG :: 32.306 CE :: 17.168 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 :: 8.355 HA :: 4.396 HB2 :: 2.007 HB3 :: 2.153 HG2 :: 2.610 HG3 :: 2.733 HE1 :: 2.032 HE2 :: 2.032 HE3 :: 2.032 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 :: 116.794 Ave N Shift Values>> N :: 120.09(3.57) 1.T113 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 :: 178.112 CA :: 65.902 CB :: 68.642 CG2 :: 21.216 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 :: 8.314 HA :: 4.187 HB :: 4.367 HG21 :: 1.293 HG22 :: 1.293 HG23 :: 1.293 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 :: 117.282 Ave N Shift Values>> N :: 115.42(4.75) 1.N114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.36 D 0.05 C Shift Assignments>> C :: 176.644 CA :: 55.154 CB :: 37.596 CG :: 176.141 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 :: 8.483 HA :: 4.592 HB2 :: 3.032 HB3 :: 2.917 HD21 :: 7.671 HD22 :: 6.870 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 :: 122.220 ND2 :: 111.685 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 C 0.38 G 0.09 K 0.03 HN Overlap>> 1.I55 1.I55 C Shift Assignments>> C :: 176.366 CA :: 56.399 CB :: 30.500 CG :: 27.213 CD :: 43.648 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 :: 7.776 HA :: 4.429 HB2 :: 2.144 HB3 :: 1.962 HG2 :: 1.880 HG3 :: 1.814 HD2 :: 3.195 HD3 :: 3.151 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 :: 117.970 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.G116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 174.384 CA :: 45.207 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.968 HA2 :: 4.228 HA3 :: 3.801 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.547 Ave N Shift Values>> N :: 109.67(3.87) 1.E117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.3 C 0.26 M 0.16 Q 0.16 K 0.08 C Shift Assignments>> C :: 175.558 CA :: 55.177 CB :: 30.400 CG :: 35.419 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 :: 7.934 HA :: 4.406 HB2 :: 1.968 HB3 :: 1.730 HG2 :: 2.125 HG3 :: 2.219 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 :: 119.975 Ave N Shift Values>> N :: 120.67(3.48) 1.K118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.34 R 0.15 C Shift Assignments>> C :: 175.441 CA :: 55.267 CB :: 31.850 CG :: 24.236 CD :: 28.833 CE :: 41.831 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 :: 8.626 HA :: 4.404 HB2 :: 1.799 HB3 :: 1.702 HG2 :: 1.407 HG3 :: 1.335 HD2 :: 1.681 HD3 :: 1.681 HE2 :: 2.989 HE3 :: 2.989 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 :: 124.035 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 G 0.28 C 0.17 R 0.07 A 0.02 C Shift Assignments>> C :: 178.127 CA :: 53.839 CB :: 44.323 CG :: 27.235 CD1 :: 26.322 CD2 :: 23.566 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 :: 8.140 HA :: 4.770 HB2 :: 1.623 HB3 :: 1.484 HG :: 1.601 HD11 :: 0.811 HD12 :: 0.811 HD13 :: 0.811 HD21 :: 0.821 HD22 :: 0.821 HD23 :: 0.821 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 :: 124.745 Ave N Shift Values>> N :: 121.86(3.9) 1.T120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 175.514 CA :: 60.613 CB :: 70.902 CG2 :: 21.538 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 :: 9.220 HA :: 4.477 HB :: 4.779 HG21 :: 1.350 HG22 :: 1.350 HG23 :: 1.350 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 :: 114.555 Ave N Shift Values>> N :: 115.42(4.75) 1.D121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.28 C 0.15 I 0.1 D 0.06 L 0.05 N 0.02 C Shift Assignments>> C :: 178.655 CA :: 57.752 CB :: 39.315 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 :: 8.921 HA :: 4.228 HB2 :: 2.757 HB3 :: 2.598 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 :: 121.128 Ave N Shift Values>> N :: 120.65(3.86) 1.E122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.28 I 0.27 K 0.05 Q 0.01 HN Overlap>> 1.V145 1.E10 1.V145 1.E10 C Shift Assignments>> C :: 179.184 CA :: 59.772 CB :: 28.866 CG :: 36.499 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 :: 8.712 HA :: 4.119 HB2 :: 2.066 HB3 :: 1.942 HG2 :: 2.334 HG3 :: 2.411 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 :: 119.266 Ave N Shift Values>> N :: 120.67(3.48) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 E 0.28 I 0.18 M 0.02 K 0.01 C Shift Assignments>> C :: 180.123 CA :: 59.090 CB :: 30.213 CG :: 37.542 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 :: 7.763 HA :: 4.023 HB2 :: 2.428 HB3 :: 1.959 HG2 :: 2.368 HG3 :: 2.265 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 :: 120.455 Ave N Shift Values>> N :: 120.67(3.48) 1.V124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 177.337 CA :: 66.732 CB :: 31.042 CG1 :: 23.472 CG2 :: 21.908 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.119 HA :: 3.607 HB :: 2.239 HG11 :: 0.973 HG12 :: 0.973 HG13 :: 0.973 HG21 :: 1.011 HG22 :: 1.011 HG23 :: 1.011 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.726 Ave N Shift Values>> N :: 121.14(4.54) 1.D125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.26 C 0.12 D 0.1 L 0.1 I 0.06 K 0.02 N 0.02 HN Overlap>> 1.D53 1.E126 1.D53 1.E126 C Shift Assignments>> C :: 179.323 CA :: 57.375 CB :: 40.112 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 :: 8.051 HA :: 4.351 HB2 :: 2.795 HB3 :: 2.639 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 :: 119.880 Ave N Shift Values>> N :: 120.65(3.86) 1.E126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 K 0.12 I 0.12 Q 0.08 M 0.01 HN Overlap>> 1.D125 1.D125 C Shift Assignments>> C :: 177.966 CA :: 58.973 CB :: 29.084 CG :: 35.759 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 :: 8.047 HA :: 4.021 HB2 :: 2.129 HB3 :: 2.076 HG2 :: 2.270 HG3 :: 2.370 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 :: 119.798 Ave N Shift Values>> N :: 120.67(3.48) 1.M127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 M 0.42 C Shift Assignments>> C :: 179.859 CA :: 59.137 CB :: 32.239 CG :: 32.308 CE :: 16.598 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 :: 7.795 HA :: 4.137 HB2 :: 2.737 HB3 :: 2.439 HG2 :: 2.112 HG3 :: 2.295 HE1 :: 1.905 HE2 :: 1.905 HE3 :: 1.905 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 :: 119.443 Ave N Shift Values>> N :: 120.09(3.57) 1.I128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.44 C Shift Assignments>> C :: 177.657 CA :: 63.812 CB :: 35.987 CG1 :: 27.897 CG2 :: 16.072 CD1 :: 10.615 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 :: 8.158 HA :: 3.521 HB :: 2.200 HG12 :: 1.280 HG13 :: 1.579 HG21 :: 0.750 HG22 :: 0.750 HG23 :: 0.750 HD11 :: 0.741 HD12 :: 0.741 HD13 :: 0.741 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 :: 120.667 Ave N Shift Values>> N :: 121.46(4.28) 1.R129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.43 G 0.04 K 0.04 C Shift Assignments>> C :: 178.920 CA :: 59.615 CB :: 29.882 CG :: 27.436 CD :: 43.067 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 :: 8.270 HA :: 4.069 HB2 :: 1.966 HB3 :: 1.916 HG2 :: 1.654 HG3 :: 1.804 HD2 :: 3.169 HD3 :: 3.238 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 :: 119.725 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.E130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.33 K 0.09 Q 0.07 I 0.05 M 0.05 HN Overlap>> 1.Q138 1.Q138 C Shift Assignments>> C :: 177.349 CA :: 57.900 CB :: 29.823 CG :: 35.979 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 :: 7.953 HA :: 4.094 HB2 :: 2.120 HB3 :: 2.054 HG2 :: 2.326 HG3 :: 2.451 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 :: 115.236 Ave N Shift Values>> N :: 120.67(3.48) 1.T131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 174.149 CA :: 62.887 CB :: 69.337 CG2 :: 23.102 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 :: 7.465 HA :: 4.239 HB :: 4.098 HG21 :: 1.274 HG22 :: 1.274 HG23 :: 1.274 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 :: 112.585 Ave N Shift Values>> N :: 115.42(4.75) 1.D132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.21 L 0.16 F 0.1 Y 0.08 C 0.06 K 0.03 HN Overlap>> 1.A13 1.A13 C Shift Assignments>> C :: 175.777 CA :: 53.954 CB :: 40.440 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 :: 8.070 HA :: 4.478 HB2 :: 2.858 HB3 :: 2.467 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 :: 121.237 Ave N Shift Values>> N :: 120.65(3.86) 1.I133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 177.628 CA :: 62.866 CB :: 38.478 CG1 :: 27.505 CG2 :: 17.020 CD1 :: 12.034 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 :: 8.345 HA :: 3.976 HB :: 2.009 HG12 :: 1.726 HG13 :: 1.320 HG21 :: 0.955 HG22 :: 0.955 HG23 :: 0.955 HD11 :: 0.903 HD12 :: 0.903 HD13 :: 0.903 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 :: 127.244 Ave N Shift Values>> N :: 121.46(4.28) 1.D134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 D 0.29 L 0.11 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 178.259 CA :: 53.543 CB :: 39.838 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 :: 8.297 HA :: 4.533 HB2 :: 3.083 HB3 :: 2.675 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 :: 116.893 Ave N Shift Values>> N :: 120.65(3.86) 1.G135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.04 A 0.01 HN Overlap>> 1.G62 1.G62 C Shift Assignments>> C :: 175.250 CA :: 47.097 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.623 HA2 :: 3.819 HA3 :: 4.005 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.287 Ave N Shift Values>> N :: 109.67(3.87) 1.D136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.3 L 0.11 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 177.584 CA :: 53.375 CB :: 39.893 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 :: 8.290 HA :: 4.480 HB2 :: 2.957 HB3 :: 2.516 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 :: 120.541 Ave N Shift Values>> N :: 120.65(3.86) 1.G137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 172.828 CA :: 45.470 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.224 HA2 :: 3.424 HA3 :: 4.043 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.490 Ave N Shift Values>> N :: 109.67(3.87) 1.Q138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 Q 0.35 HN Overlap>> 1.E130 1.E130 C Shift Assignments>> C :: 174.677 CA :: 52.786 CB :: 31.743 CG :: 32.454 CD :: 178.815 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 :: 7.992 HA :: 4.869 HB2 :: 1.998 HB3 :: 1.729 HG2 :: 1.950 HG3 :: 1.950 HE21 :: 6.432 HE22 :: 5.933 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 :: 115.266 NE2 :: 108.633 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 175.763 CA :: 61.679 CB :: 33.532 CG1 :: 21.660 CG2 :: 21.306 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.227 HA :: 5.112 HB :: 2.439 HG11 :: 1.343 HG12 :: 1.343 HG13 :: 1.343 HG21 :: 0.946 HG22 :: 0.946 HG23 :: 0.946 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.667 Ave N Shift Values>> N :: 121.14(4.54) 1.N140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.85 C 0.12 D 0.02 C Shift Assignments>> C :: 175.079 CA :: 50.666 CB :: 38.227 CG :: 175.334 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 :: 9.360 HA :: 5.274 HB2 :: 3.277 HB3 :: 3.224 HD21 :: 6.860 HD22 :: 7.226 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 :: 128.431 ND2 :: 108.391 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 C Shift Assignments>> C :: 176.092 CA :: 62.058 CB :: 37.359 CD1 :: 132.056 CD2 :: 132.056 CE1 :: 117.607 CE2 :: 117.607 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 :: 8.451 HA :: 3.386 HB2 :: 2.343 HB3 :: 2.015 HD1 :: 6.393 HD2 :: 6.393 HE1 :: 6.516 HE2 :: 6.516 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 :: 119.146 Ave N Shift Values>> N :: 120.52(4.2) 1.E142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.37 C 0.36 E 0.21 K 0.03 HN Overlap>> 1.N63 1.A106 1.N63 1.A106 C Shift Assignments>> C :: 180.226 CA :: 60.083 CB :: 28.546 CG :: 36.819 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 :: 8.097 HA :: 3.682 HB2 :: 2.106 HB3 :: 1.969 HG2 :: 2.289 HG3 :: 2.371 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 :: 118.431 Ave N Shift Values>> N :: 120.67(3.48) 1.E143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 I 0.14 K 0.07 Q 0.03 M 0.01 HN Overlap>> 1.F15 1.F15 C Shift Assignments>> C :: 179.060 CA :: 58.574 CB :: 29.182 CG :: 36.423 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 :: 8.667 HA :: 3.990 HB2 :: 2.590 HB3 :: 2.226 HG2 :: 2.910 HG3 :: 2.935 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 :: 120.068 Ave N Shift Values>> N :: 120.67(3.48) 1.F144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 176.982 CA :: 61.446 CB :: 39.695 CD1 :: 131.665 CD2 :: 131.665 CE1 :: 131.717 CE2 :: 131.717 CZ :: 129.469 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 :: 8.731 HA :: 3.967 HB2 :: 3.543 HB3 :: 3.174 HD1 :: 7.060 HD2 :: 7.060 HE1 :: 6.930 HE2 :: 6.930 HZ :: 7.206 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 :: 123.392 Ave N Shift Values>> N :: 120.45(4.18) 1.V145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 HN Overlap>> 1.E122 1.E122 C Shift Assignments>> C :: 179.228 CA :: 66.662 CB :: 31.284 CG1 :: 21.214 CG2 :: 22.753 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.671 HA :: 3.193 HB :: 1.871 HG11 :: 0.752 HG12 :: 0.752 HG13 :: 0.752 HG21 :: 0.571 HG22 :: 0.571 HG23 :: 0.571 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.201 Ave N Shift Values>> N :: 121.14(4.54) 1.Q146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 Q 0.44 E 0.04 HN Overlap>> 1.M54 1.M54 C Shift Assignments>> C :: 177.825 CA :: 58.567 CB :: 27.820 CG :: 33.759 CD :: 179.599 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 :: 7.767 HA :: 3.916 HB2 :: 2.157 HB3 :: 2.157 HG2 :: 2.415 HG3 :: 2.446 HE21 :: 7.450 HE22 :: 6.762 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 :: 119.252 NE2 :: 111.729 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.39 K 0.13 G 0.03 L 0.01 C Shift Assignments>> C :: 178.112 CA :: 57.509 CB :: 30.114 CG :: 26.304 CD :: 43.045 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 :: 7.628 HA :: 4.172 HB2 :: 1.962 HB3 :: 1.913 HG2 :: 1.603 HG3 :: 1.675 HD2 :: 3.052 HD3 :: 3.195 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 :: 118.529 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.M148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 C 0.37 A 0.1 C Shift Assignments>> C :: 177.628 CA :: 55.489 CB :: 31.773 CG :: 31.469 CE :: 16.556 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 :: 8.003 HA :: 4.304 HB2 :: 1.879 HB3 :: 1.721 HG2 :: 1.770 HG3 :: 1.793 HE1 :: 1.915 HE2 :: 1.915 HE3 :: 1.915 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 :: 115.755 Ave N Shift Values>> N :: 120.09(3.57) 1.T149 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.149 CA :: 61.775 CB :: 69.780 CG2 :: 21.174 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 :: 7.682 HA :: 4.349 HB :: 4.290 HG21 :: 1.181 HG22 :: 1.181 HG23 :: 1.181 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 :: 110.062 Ave N Shift Values>> N :: 115.42(4.75) 1.A150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.14 C 0.01 C Shift Assignments>> CA :: 52.535 CB :: 18.734 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.651 HA :: 4.330 HB1 :: 1.432 HB2 :: 1.432 HB3 :: 1.432 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.503 Ave N Shift Values>> N :: 123.23(3.54) 1.K151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.43 R 0.09 C Shift Assignments>> CA :: 57.202 CB :: 33.388 CG :: 24.334 CD :: 28.773 CE :: 41.919 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 :: 7.805 HA :: 4.149 HB2 :: 1.829 HB3 :: 1.707 HG2 :: 1.401 HG3 :: 1.401 HD2 :: 1.672 HD3 :: 1.672 HE2 :: 3.010 HE3 :: 3.010 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 :: 125.694 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 146 #Clerical: 0 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 151 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 151 #Suspicious: 0 C Shift Results: #Consistent: 663 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent:1038 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 159 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D23 HB3 = 1.512(S), Expected = 2.66, Std = 0.2800, ChiSquare = 4.1315e-05 1.G28 H = 10.648(S), Expected = 8.33, Std = 0.6500, ChiSquare = 3.6226e-04 1.G64 H = 10.618(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.3155e-04 1.D96 HB3 = 1.404(S), Expected = 2.66, Std = 0.2800, ChiSquare = 7.2670e-06 1.G101 H = 10.640(S), Expected = 8.33, Std = 0.6500, ChiSquare = 3.7964e-04