Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> R 0.43 L 0.29 D 0.06 G 0.06 F 0.05 K 0.04 Y 0.03 I 0.01 C Shift Assignments>> C :: 170.1955 CA :: 43.3126 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.M2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 K 0.24 Q 0.18 R 0.12 W 0.08 E 0.05 V 0.02 C Shift Assignments>> C :: 177.0996 CA :: 56.0349 CB :: 32.8599 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 :: 8.7665 HA :: 4.5184 HB2 :: 2.0312 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 :: 120.9924 Ave N Shift Values>> N :: 120.09(3.57) 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.5528 CA :: 62.7444 CB :: 37.9545 CG1 :: 28.3955 CG2 :: 21.0908 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 :: 8.3457 HA :: 4.0714 HB :: 1.7689 HG13 :: 1.1709 HG21 :: 0.7358 HG22 :: 0.7358 HG23 :: 0.7358 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 :: 122.8473 Ave N Shift Values>> N :: 121.46(4.28) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 K 0.36 R 0.01 C Shift Assignments>> C :: 178.7677 CA :: 58.3765 CB :: 41.4263 CG :: 27.0651 CD1 :: 24.9373 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 :: 8.1243 HA :: 3.8107 HB2 :: 1.5092 HG :: 1.3990 HD11 :: 0.4503 HD12 :: 0.4503 HD13 :: 0.4503 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 :: 122.1862 Ave N Shift Values>> N :: 121.86(3.9) 1.N5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.9 D 0.09 C Shift Assignments>> C :: 178.2700 CA :: 55.9333 CB :: 37.6338 CG :: 175.9143 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.7992 HA :: 4.4541 HB2 :: 2.8319 HD21 :: 7.6671 HD22 :: 6.9662 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 :: 116.2452 ND2 :: 112.0461 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.57 I 0.28 K 0.08 Q 0.03 M 0.02 C Shift Assignments>> C :: 179.4399 CA :: 59.1051 CB :: 29.5259 CG :: 36.6378 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 :: 8.0448 HA :: 4.0649 HB2 :: 2.0552 HG2 :: 2.2754 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 :: 121.5897 Ave N Shift Values>> N :: 120.67(3.48) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 K 0.32 R 0.05 G 0.01 C Shift Assignments>> C :: 177.9590 CA :: 58.1377 CB :: 42.0660 CG :: 26.9770 CD1 :: 25.2656 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 :: 8.2038 HA :: 3.7501 HB2 :: 1.5283 HB3 :: 1.2492 HG :: 1.2378 HD11 :: 0.3684 HD12 :: 0.3684 HD13 :: 0.3684 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 :: 121.4735 Ave N Shift Values>> N :: 121.86(3.9) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.68 G 0.3 K 0.01 C Shift Assignments>> C :: 177.5326 CA :: 60.1740 CB :: 32.2005 CG :: 27.8840 CE :: 43.6778 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 :: 7.7325 HA :: 3.5094 HB2 :: 1.5529 HG2 :: 1.5195 HE2 :: 3.0692 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 :: 117.7717 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.47 I 0.02 C Shift Assignments>> C :: 180.1272 CA :: 54.5726 CB :: 18.1038 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6352 HA :: 4.1317 HB1 :: 1.4084 HB2 :: 1.4084 HB3 :: 1.4084 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.8604 Ave N Shift Values>> N :: 123.23(3.54) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.44 I 0.02 C Shift Assignments>> C :: 179.6288 CA :: 54.5734 CB :: 18.2391 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8097 HA :: 4.1526 HB1 :: 1.5203 HB2 :: 1.5203 HB3 :: 1.5203 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.4296 Ave N Shift Values>> N :: 123.23(3.54) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.9881 CA :: 64.1783 CB :: 38.4546 CG1 :: 29.3783 CG2 :: 17.9681 CD1 :: 14.5533 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 :: 7.7810 HA :: 3.6021 HB :: 1.7248 HG12 :: 1.5293 HG21 :: 0.7841 HG22 :: 0.7841 HG23 :: 0.7841 HD11 :: 0.5087 HD12 :: 0.5087 HD13 :: 0.5087 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 :: 118.1435 Ave N Shift Values>> N :: 121.46(4.28) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.63 I 0.22 K 0.06 M 0.04 Q 0.02 C Shift Assignments>> C :: 178.2903 CA :: 58.4197 CB :: 29.7784 CG :: 36.9425 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 :: 8.1798 HA :: 4.0436 HB2 :: 2.4762 HG2 :: 2.2741 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 :: 119.0227 Ave N Shift Values>> N :: 120.67(3.48) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.0916 CA :: 60.1787 CB :: 63.6863 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.7669 HA :: 4.2695 HB2 :: 3.9702 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.8750 Ave N Shift Values>> N :: 116.28(3.52) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.86 V 0.06 R 0.04 Q 0.02 HN Overlap>> 1.V58 1.V58 C Shift Assignments>> C :: 176.0682 CA :: 56.7517 CB :: 32.4147 CG :: 23.9636 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 :: 7.8384 HA :: 4.3097 HB2 :: 1.8112 HG2 :: 1.4254 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 :: 120.7519 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.77 D 0.22 C Shift Assignments>> C :: 175.2839 CA :: 53.9713 CB :: 38.0195 CG :: 177.6092 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 :: 8.1600 HA :: 4.6078 HB2 :: 2.6755 HB3 :: 2.9573 HD21 :: 7.6638 HD22 :: 6.8404 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 :: 116.9832 ND2 :: 111.7996 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.1 R 0.01 F 0.01 C Shift Assignments>> C :: 172.8184 CA :: 45.2514 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.1372 HA2 :: 4.4057 HA3 :: 4.0633 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.0796 Ave N Shift Values>> N :: 109.67(3.87) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 A 0.46 K 0.02 C Shift Assignments>> C :: 176.6815 CA :: 51.5020 CB :: 22.6284 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3584 HB1 :: 1.3430 HB2 :: 1.3430 HB3 :: 1.3430 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.7197 Ave N Shift Values>> N :: 123.23(3.54) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.0856 CA :: 60.1269 CB :: 70.9018 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 :: 9.0906 HA :: 5.0497 HB :: 4.9566 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 111.6972 Ave N Shift Values>> N :: 115.42(4.75) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.38 W 0.19 R 0.1 K 0.1 E 0.08 M 0.06 I 0.03 Q 0.03 C Shift Assignments>> C :: 177.6693 CA :: 60.7667 CB :: 31.6684 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 :: 8.8512 HA :: 4.0541 HB2 :: 2.2267 HB3 :: 1.7190 HG2 :: 1.5361 HD2 :: 3.0802 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 :: 123.1190 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.Q20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 Q 0.36 E 0.08 R 0.05 I 0.04 M 0.04 C Shift Assignments>> C :: 178.1164 CA :: 59.6282 CB :: 29.1006 CG :: 33.6866 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 :: 8.4745 HA :: 3.9568 HB2 :: 2.0250 HG2 :: 2.1596 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.7422 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 I 0.28 K 0.08 Q 0.03 M 0.02 HN Overlap>> 1.V75 1.V75 C Shift Assignments>> C :: 179.4945 CA :: 58.9302 CB :: 29.3522 CG :: 36.6689 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 :: 8.0401 HA :: 4.1018 HB2 :: 2.2168 HG2 :: 2.5400 HG3 :: 2.0922 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 :: 120.1299 Ave N Shift Values>> N :: 120.67(3.48) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 K 0.32 R 0.26 I 0.05 C Shift Assignments>> C :: 178.0407 CA :: 57.8026 CB :: 42.1945 CG :: 26.1746 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 :: 8.2055 HA :: 4.1018 HB2 :: 2.0303 HB3 :: 1.3414 HG :: 2.0452 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 :: 120.5363 Ave N Shift Values>> N :: 121.86(3.9) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.28 I 0.08 V 0.01 C Shift Assignments>> C :: 179.5319 CA :: 56.1106 CB :: 18.5277 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2853 HA :: 3.8664 HB1 :: 1.4553 HB2 :: 1.4553 HB3 :: 1.4553 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.2259 Ave N Shift Values>> N :: 123.23(3.54) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.81 K 0.15 M 0.01 C Shift Assignments>> C :: 179.3012 CA :: 58.6481 CB :: 30.1385 CG :: 27.3310 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 :: 7.5654 HA :: 4.0548 HB2 :: 1.8460 HG2 :: 1.7209 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.2905 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.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.81 K 0.15 M 0.01 C Shift Assignments>> C :: 177.6502 CA :: 58.7119 CB :: 30.2799 CG :: 26.8437 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 :: 8.0847 HA :: 3.8678 HB2 :: 1.4335 HG2 :: 1.6993 HG3 :: 1.4998 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 :: 119.1716 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.F26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.92 F 0.07 C Shift Assignments>> C :: 173.1936 CA :: 58.6924 CB :: 38.7161 CD1 :: 131.6197 CZ :: 133.2499 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 :: 7.9235 HA :: 4.4878 HB2 :: 3.2802 HB3 :: 2.5049 HD1 :: 7.4027 HE1 :: 7.1379 HZ :: 6.9273 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 :: 113.4822 Ave N Shift Values>> N :: 120.45(4.18) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.49 C Shift Assignments>> C :: 175.8380 CA :: 52.8651 CB :: 16.1313 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7201 HA :: 4.0607 HB1 :: 1.3329 HB2 :: 1.3329 HB3 :: 1.3329 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.5099 Ave N Shift Values>> N :: 123.23(3.54) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.19 C Shift Assignments>> C :: 176.1146 CA :: 52.7183 CB :: 47.2006 CG :: 26.5271 CD1 :: 26.5201 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 :: 8.0672 HA :: 4.0558 HB2 :: 1.2597 HG :: 1.6098 HD11 :: 0.6447 HD12 :: 0.6447 HD13 :: 0.6447 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 :: 118.7172 Ave N Shift Values>> N :: 121.86(3.9) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.5559 CA :: 56.9805 CB :: 64.7745 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2307 HA :: 4.5208 HB2 :: 4.3072 HB3 :: 3.9589 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.9730 Ave N Shift Values>> N :: 116.28(3.52) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.7395 CA :: 62.1175 CB :: 28.9629 CG :: 39.5821 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 :: 9.0491 HA :: 3.6797 HB2 :: 1.9024 HG2 :: 2.4341 HG3 :: 1.9345 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 :: 121.3491 Ave N Shift Values>> N :: 120.67(3.48) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.29 D 0.13 L 0.12 I 0.06 N 0.03 K 0.02 C Shift Assignments>> C :: 178.9737 CA :: 57.1586 CB :: 39.9939 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 :: 8.4607 HA :: 4.4062 HB2 :: 2.4635 HB3 :: 1.9538 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 :: 117.2769 Ave N Shift Values>> N :: 120.65(3.86) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 176.3582 CA :: 46.5829 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.1955 HA2 :: 3.7254 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.5732 Ave N Shift Values>> N :: 109.67(3.87) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.4286 CA :: 62.1807 CB :: 35.4204 CG1 :: 26.7265 CG2 :: 18.0638 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 :: 7.9970 HA :: 3.6307 HB :: 2.3008 HG12 :: 1.6181 HG13 :: 1.2841 HG21 :: 1.5227 HG22 :: 1.5227 HG23 :: 1.5227 HD11 :: 0.68472 HD12 :: 0.68472 HD13 :: 0.68472 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 :: 122.9615 Ave N Shift Values>> N :: 121.46(4.28) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.2 K 0.18 L 0.16 D 0.1 I 0.04 R 0.01 N 0.01 C Shift Assignments>> C :: 179.1470 CA :: 57.5979 CB :: 41.1220 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 :: 7.5416 HA :: 4.3954 HB2 :: 2.7068 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.6671 Ave N Shift Values>> N :: 120.65(3.86) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.42 I 0.03 C Shift Assignments>> C :: 180.5951 CA :: 54.9215 CB :: 17.9868 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9407 HA :: 4.0806 HB1 :: 1.4030 HB2 :: 1.4030 HB3 :: 1.4030 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.9174 Ave N Shift Values>> N :: 123.23(3.54) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.99 C Shift Assignments>> C :: 177.5969 CA :: 58.1454 CB :: 33.2687 CG :: 32.4588 CE :: 15.3707 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 :: 7.8488 HA :: 4.0720 HB2 :: 1.7905 HB3 :: 1.6505 HG2 :: 2.4581 HE1 :: 1.4207 HE2 :: 1.4207 HE3 :: 1.4207 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.4935 Ave N Shift Values>> N :: 120.09(3.57) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 K 0.38 R 0.07 I 0.02 C Shift Assignments>> C :: 177.6064 CA :: 55.3352 CB :: 41.3101 CG :: 25.8931 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 :: 7.6864 HA :: 4.0962 HB2 :: 1.4371 HG :: 1.4353 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.4742 Ave N Shift Values>> N :: 121.86(3.9) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.28 I 0.08 V 0.01 C Shift Assignments>> C :: 179.7100 CA :: 56.1159 CB :: 18.5129 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.3895 HA :: 4.0080 HB1 :: 1.4414 HB2 :: 1.4414 HB3 :: 1.4414 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.9517 Ave N Shift Values>> N :: 123.23(3.54) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.3065 CA :: 65.7238 CB :: 31.0403 CG1 :: 21.6684 CG2 :: 19.8752 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 :: 7.8604 HA :: 3.6831 HB :: 1.8041 HG11 :: 0.7361 HG12 :: 0.7361 HG13 :: 0.7361 HG21 :: 0.4786 HG22 :: 0.4786 HG23 :: 0.4786 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 :: 116.8428 Ave N Shift Values>> N :: 121.14(4.54) 1.W40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 179.0103 CA :: 58.8038 CB :: 29.8015 CZ2 :: 115.2097 CH2 :: 125.5618 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.2669 HA :: 4.5273 HB2 :: 3.1310 HD1 :: 6.9697 HE1 :: 10.0981 HZ2 :: 7.3698 HH2 :: 7.2857 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 120.4659 NE1 :: 128.6086 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 180.3662 CA :: 64.1369 CB :: 38.3882 CG1 :: 29.1536 CG2 :: 17.3208 CD1 :: 14.2518 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 :: 8.1371 HA :: 4.4150 HB :: 1.8928 HG12 :: 1.6965 HG13 :: 0.8894 HG21 :: 1.1451 HG22 :: 1.1451 HG23 :: 1.1451 HD11 :: 0.8825 HD12 :: 0.8825 HD13 :: 0.8825 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 :: 122.3044 Ave N Shift Values>> N :: 121.46(4.28) 1.K42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.58 G 0.35 K 0.05 C Shift Assignments>> C :: 178.7932 CA :: 59.3675 CB :: 32.0636 CG :: 25.2458 CD :: 31.5889 CE :: 43.6624 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 :: 8.4140 HA :: 4.0753 HB2 :: 1.8955 HG2 :: 1.4842 HD2 :: 1.4659 HE2 :: 2.9856 HE3 :: 2.7565 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.5572 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.96 R 0.02 C Shift Assignments>> C :: 176.8824 CA :: 56.9870 CB :: 33.7632 CG :: 25.6247 CD :: 30.1414 CE :: 40.0954 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 :: 7.7187 HA :: 4.2865 HB2 :: 1.8982 HB3 :: 1.2734 HG2 :: 1.5696 HG3 :: 1.2450 HD2 :: 1.4694 HE2 :: 2.5032 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 :: 114.9972 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.08 C Shift Assignments>> C :: 174.8498 CA :: 45.4746 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.8519 HA2 :: 4.2218 HA3 :: 3.8601 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.4925 Ave N Shift Values>> N :: 109.67(3.87) 1.V45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.1143 CA :: 64.1096 CB :: 33.0637 CG1 :: 21.7584 CG2 :: 20.6308 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 :: 7.8367 HA :: 3.9478 HB :: 2.0146 HG11 :: 0.9489 HG12 :: 0.9489 HG13 :: 0.9489 HG21 :: 0.6209 HG22 :: 0.6209 HG23 :: 0.6209 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 :: 118.6381 Ave N Shift Values>> N :: 121.14(4.54) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.15 C Shift Assignments>> C :: 175.2103 CA :: 52.5800 CB :: 46.8340 CG :: 26.5701 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 :: 7.0229 HA :: 5.0307 HB2 :: 1.4001 HG :: 1.4522 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 :: 116.3495 Ave N Shift Values>> N :: 121.86(3.9) 1.S47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.2014 CA :: 57.6218 CB :: 65.1670 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.0705 HA :: 4.9365 HB2 :: 3.6814 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 :: 116.3876 Ave N Shift Values>> N :: 116.28(3.52) 1.R48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 Q 0.35 R 0.19 M 0.07 E 0.01 C Shift Assignments>> C :: 174.8926 CA :: 54.7418 CB :: 32.9913 CG :: 28.2638 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 :: 8.8377 HA :: 4.8632 HB2 :: 1.7780 HB3 :: 1.4316 HG2 :: 1.2244 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 125.5954 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.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 Q 0.33 K 0.07 E 0.03 C Shift Assignments>> C :: 174.4266 CA :: 54.3810 CB :: 31.2886 CG :: 33.4572 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 :: 9.1713 HA :: 5.5543 HB2 :: 1.8055 HG2 :: 2.0939 HE21 :: 7.4205 HE22 :: 6.7099 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 :: 126.8658 NE2 :: 111.0198 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.7 E 0.27 N 0.01 C Shift Assignments>> C :: 175.0753 CA :: 54.4608 CB :: 31.0742 CG :: 34.7358 CD :: 179.8816 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 :: 8.6540 HA :: 5.2616 HB2 :: 1.8055 HG2 :: 2.0824 HE21 :: 7.3322 HE22 :: 6.8658 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 :: 122.8660 NE2 :: 111.8298 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 172.2113 CA :: 56.3896 CB :: 40.4025 CD1 :: 133.3733 CE1 :: 118.4024 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 :: 8.8937 HA :: 4.8985 HB2 :: 2.8321 HD1 :: 6.7656 HE1 :: 6.6674 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 :: 122.8730 Ave N Shift Values>> N :: 120.52(4.2) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.8969 CA :: 59.9509 CB :: 40.4796 CG1 :: 27.2479 CG2 :: 17.3377 CD1 :: 13.5117 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 :: 8.3039 HA :: 4.4078 HB :: 1.6203 HG12 :: 1.3360 HG13 :: 0.8716 HG21 :: 0.6817 HG22 :: 0.6817 HG23 :: 0.6817 HD11 :: 0.6535 HD12 :: 0.6535 HD13 :: 0.6535 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 :: 119.7339 Ave N Shift Values>> N :: 121.46(4.28) 1.N53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.3 L 0.09 F 0.06 Y 0.05 C Shift Assignments>> C :: 175.4014 CA :: 52.3762 CB :: 39.7972 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 :: 8.9248 HD21 :: 7.8017 HD22 :: 7.1184 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 :: 126.4253 ND2 :: 113.3496 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.67 M 0.3 I 0.01 C Shift Assignments>> C :: 178.6446 CA :: 54.2919 CB :: 18.8432 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.5030 HA :: 4.0861 HB1 :: 1.3488 HB2 :: 1.3488 HB3 :: 1.3488 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.4003 Ave N Shift Values>> N :: 123.23(3.54) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 I 0.15 K 0.13 Q 0.07 M 0.03 C Shift Assignments>> C :: 176.2085 CA :: 57.9841 CB :: 29.4384 CG :: 36.3621 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 :: 8.3752 HA :: 4.0550 HB2 :: 1.9870 HG2 :: 2.1841 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 :: 115.3964 Ave N Shift Values>> N :: 120.67(3.48) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.25 K 0.12 N 0.1 F 0.08 Y 0.05 R 0.02 C Shift Assignments>> C :: 175.2397 CA :: 53.8322 CB :: 41.4309 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 :: 7.6923 HA :: 4.6009 HB2 :: 2.6967 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 :: 115.9851 Ave N Shift Values>> N :: 120.65(3.86) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.61 K 0.15 I 0.12 Q 0.07 M 0.01 C Shift Assignments>> C :: 175.6508 CA :: 56.7188 CB :: 28.8158 CG :: 36.5153 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 :: 8.2230 HA :: 4.0563 HB2 :: 1.9139 HG2 :: 2.1245 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 :: 116.1686 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>> V 0.99 HN Overlap>> 1.K14 1.K14 C Shift Assignments>> C :: 175.8666 CA :: 62.3210 CB :: 32.6320 CG1 :: 22.2603 CG2 :: 21.5478 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 :: 7.8254 HA :: 3.9578 HB :: 1.8107 HG11 :: 0.8115 HG12 :: 0.8115 HG13 :: 0.8115 HG21 :: 0.4921 HG22 :: 0.4921 HG23 :: 0.4921 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 :: 120.6980 Ave N Shift Values>> N :: 121.14(4.54) 1.V59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.5509 CA :: 63.2654 CB :: 31.6066 CG2 :: 21.0989 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 :: 8.3659 HA :: 3.9051 HB :: 1.8163 HG21 :: 0.7678 HG22 :: 0.7678 HG23 :: 0.7678 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 :: 126.7159 Ave N Shift Values>> N :: 121.14(4.54) 1.R60 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.1486 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 :: 120.8037 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.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> C :: 174.9602 CA :: 61.1020 CB :: 35.2303 CG1 :: 21.0540 CG2 :: 22.0347 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>> HA :: 4.9906 HG11 :: 0.6475 HG12 :: 0.6475 HG13 :: 0.6475 HG21 :: 0.3965 HG22 :: 0.3965 HG23 :: 0.3965 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) 1.R62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 R 0.45 K 0.06 C Shift Assignments>> C :: 172.3867 CA :: 54.0558 CB :: 34.1980 CG :: 27.2474 CD :: 43.8009 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 :: 9.0956 HA :: 5.2869 HB2 :: 1.6380 HG2 :: 1.3015 HD2 :: 2.9272 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 :: 126.4876 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.Y63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 174.8953 CA :: 56.0550 CB :: 41.3496 CD1 :: 132.7825 CD2 :: 133.8738 CE1 :: 117.1076 CE2 :: 117.6810 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 :: 8.6970 HA :: 5.5539 HB2 :: 2.6464 HB3 :: 1.7514 HD1 :: 6.7913 HD2 :: 6.9105 HE1 :: 6.3849 HE2 :: 6.5228 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.8602 Ave N Shift Values>> N :: 120.52(4.2) 1.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 A 0.01 C Shift Assignments>> C :: 175.1377 CA :: 59.6354 CB :: 35.7023 CG1 :: 21.0598 CG2 :: 19.5723 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 :: 8.4053 HA :: 4.5438 HB :: 1.9039 HG11 :: 0.7844 HG12 :: 0.7844 HG13 :: 0.7844 HG21 :: 0.6558 HG22 :: 0.6558 HG23 :: 0.6558 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 :: 116.2574 Ave N Shift Values>> N :: 121.14(4.54) 1.M65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 K 0.2 R 0.2 W 0.12 E 0.09 Q 0.08 C Shift Assignments>> C :: 176.3840 CA :: 54.9727 CB :: 31.9420 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 :: 8.8724 HA :: 4.5696 HB2 :: 2.4326 HB3 :: 1.7843 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 :: 123.3107 Ave N Shift Values>> N :: 120.09(3.57) 1.N66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.77 D 0.22 C Shift Assignments>> C :: 175.0778 CA :: 53.0405 CB :: 38.8161 CG :: 176.9629 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 :: 8.1791 HA :: 5.0385 HB2 :: 2.7700 HB3 :: 2.5322 HD21 :: 7.5162 HD22 :: 6.8379 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 :: 121.9620 ND2 :: 112.1353 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.85 E 0.14 C Shift Assignments>> C :: 175.6696 CA :: 55.6871 CB :: 29.3454 CG :: 33.6094 CD :: 180.3230 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 :: 8.3561 HA :: 4.3382 HB2 :: 1.8990 HG2 :: 2.2326 HE21 :: 7.4403 HE22 :: 6.7963 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.0157 NE2 :: 112.0772 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 C Shift Assignments>> C :: 176.7146 CA :: 62.5406 CB :: 32.6283 CG1 :: 20.3789 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 :: 8.1637 HA :: 4.0568 HB :: 2.0131 HG11 :: 0.8423 HG12 :: 0.8423 HG13 :: 0.8423 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 :: 121.1262 Ave N Shift Values>> N :: 121.14(4.54) 1.G69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.09 R 0.01 C Shift Assignments>> C :: 174.2052 CA :: 45.2996 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4478 HA2 :: 3.9130 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.3467 Ave N Shift Values>> N :: 109.67(3.87) 1.S70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.4755 CA :: 58.3732 CB :: 63.8355 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.1016 HA :: 4.3863 HB2 :: 3.7844 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 :: 115.3500 Ave N Shift Values>> N :: 116.28(3.52) 1.L71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 R 0.29 K 0.16 I 0.01 C Shift Assignments>> C :: 176.7914 CA :: 54.9845 CB :: 42.1597 CG :: 26.7265 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 :: 8.1985 HA :: 4.2934 HB2 :: 1.4898 HG :: 1.4655 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.5854 Ave N Shift Values>> N :: 121.86(3.9) 1.A72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.1 C Shift Assignments>> C :: 177.4246 CA :: 52.3534 CB :: 19.1080 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0941 HA :: 4.2526 HB1 :: 1.2549 HB2 :: 1.2549 HB3 :: 1.2549 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.6734 Ave N Shift Values>> N :: 123.23(3.54) 1.V73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 M 0.01 C Shift Assignments>> C :: 175.6262 CA :: 62.0378 CB :: 32.8380 CG1 :: 20.2860 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 :: 7.9330 HA :: 4.0567 HB :: 1.9899 HG11 :: 0.7929 HG12 :: 0.7929 HG13 :: 0.7929 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 :: 118.3923 Ave N Shift Values>> N :: 121.14(4.54) 1.N74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.76 D 0.23 C Shift Assignments>> C :: 174.8574 CA :: 53.1346 CB :: 38.8889 CG :: 176.9734 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 :: 8.3961 HA :: 4.8017 HB2 :: 2.0419 HD21 :: 7.5249 HD22 :: 6.8348 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 :: 121.9723 ND2 :: 112.5535 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 M 0.01 HN Overlap>> 1.E21 1.E21 C Shift Assignments>> C :: 175.9166 CA :: 62.1662 CB :: 32.7901 CG1 :: 20.2886 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 :: 8.0389 HA :: 4.1991 HB :: 2.0739 HG11 :: 0.7975 HG12 :: 0.7975 HG13 :: 0.7975 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 :: 120.1973 Ave N Shift Values>> N :: 121.14(4.54) 1.T76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.5244 CA :: 61.7614 CB :: 69.8598 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 :: 8.1808 HA :: 4.3475 HB :: 4.1759 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 :: 118.2328 Ave N Shift Values>> N :: 115.42(4.75) 1.M77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 M 0.24 K 0.24 R 0.06 E 0.04 W 0.04 V 0.04 Y 0.01 C Shift Assignments>> C :: 180.5942 CA :: 57.0858 CB :: 33.8512 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 :: 7.9687 HA :: 4.3068 HB2 :: 1.8181 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 :: 128.1656 Ave N Shift Values>> N :: 120.09(3.57) ########################################################################### Overall Results: #Consistent: 77 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 77 #Suspicious: 0 C Shift Results: #Consistent: 302 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 407 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 84 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0