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>> F 0.11 Y 0.11 C 0.11 E 0.1 K 0.08 S 0.08 R 0.08 H 0.07 Q 0.07 M 0.05 L 0.03 I 0.02 D 0.01 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.836 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.891 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.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.28 L 0.25 K 0.15 F 0.08 N 0.06 Y 0.06 C 0.05 R 0.03 C Shift Assignments>> C :: 175.763 CA :: 54.499 CB :: 41.562 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>> HA :: 4.596 HB2 :: 2.553 HB3 :: 2.622 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) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.08 C 0.01 C Shift Assignments>> C :: 177.245 CA :: 52.214 CB :: 19.302 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.262 HA :: 4.277 HB1 :: 1.265 HB2 :: 1.265 HB3 :: 1.265 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.212 Ave N Shift Values>> N :: 123.23(3.54) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.42 Y 0.37 C 0.19 HN Overlap>> 1.Y47 1.Y47 C Shift Assignments>> C :: 174.464 CA :: 58.071 CB :: 40.034 CD1 :: 131.615 CD2 :: 131.615 CE1 :: 131.667 CE2 :: 131.667 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 :: 8.128 HA :: 4.479 HB2 :: 2.969 HB3 :: 2.950 HD1 :: 7.105 HD2 :: 7.105 HE1 :: 7.272 HE2 :: 7.272 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 :: 121.505 Ave N Shift Values>> N :: 120.45(4.18) 1.K5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.4 K 0.34 R 0.23 G 0.01 HN Overlap>> 1.N38 1.N38 C Shift Assignments>> C :: 174.658 CA :: 57.491 CB :: 30.977 CG :: 25.271 CD :: 29.407 CE :: 42.653 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 :: 8.495 HA :: 3.687 HB2 :: 1.791 HB3 :: 1.570 HG2 :: 0.504(S) HG3 :: 0.268(S) HD2 :: 0.996 HD3 :: 1.174 HE2 :: 2.643 HE3 :: 2.772 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 :: 120.693 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 173.934 CA :: 61.795 CB :: 69.863 CG2 :: 21.988 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 :: 8.184 HA :: 4.498 HB :: 4.390 HG21 :: 1.082 HG22 :: 1.082 HG23 :: 1.082 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 :: 107.410 Ave N Shift Values>> N :: 115.42(4.75) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.61 L 0.26 C 0.11 C Shift Assignments>> C :: 176.560 CA :: 50.729 CB :: 22.266 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.822 HA :: 4.676 HB1 :: 1.465 HB2 :: 1.465 HB3 :: 1.465 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.519 Ave N Shift Values>> N :: 123.23(3.54) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.24 R 0.12 G 0.04 A 0.03 C Shift Assignments>> C :: 176.288 CA :: 55.069 CB :: 43.046 CG :: 27.190 CD1 :: 25.670 CD2 :: 23.034 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 :: 8.906 HA :: 4.412 HB2 :: 1.411 HB3 :: 1.720 HG :: 1.731 HD11 :: 0.926 HD12 :: 0.926 HD13 :: 0.926 HD21 :: 0.675 HD22 :: 0.675 HD23 :: 0.675 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 :: 121.726 Ave N Shift Values>> N :: 121.86(3.9) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 V 0.2 K 0.11 R 0.09 H 0.07 M 0.07 E 0.07 P 0.02 Q 0.02 C Shift Assignments>> C :: 176.110 CA :: 59.977 CB :: 32.045 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.854 HA :: 3.726 HB2 :: 2.833 HB3 :: 3.086 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 125.160 Ave N Shift Values>> N :: 120.17(4.64) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 F 0.21 Y 0.16 L 0.13 C 0.09 D 0.05 R 0.05 I 0.04 C Shift Assignments>> C :: 177.381 CA :: 58.186 CB :: 41.633 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 :: 8.797 HA :: 4.272 HB2 :: 2.561 HB3 :: 2.616 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 :: 132.338 Ave N Shift Values>> N :: 120.65(3.86) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.33 I 0.05 C 0.04 V 0.01 C Shift Assignments>> CA :: 55.730 CB :: 18.495 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.269 HA :: 4.090 HB1 :: 1.561 HB2 :: 1.561 HB3 :: 1.561 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.538 Ave N Shift Values>> N :: 123.23(3.54) 1.Y12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.67 C 0.32 C Shift Assignments>> C :: 179.005 CA :: 61.825 CB :: 38.252 CD1 :: 132.624 CD2 :: 132.624 CE1 :: 118.395 CE2 :: 118.395 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>> HA :: 3.800 HB2 :: 2.777 HB3 :: 3.145 HD1 :: 6.697 HD2 :: 6.697 HE1 :: 6.714 HE2 :: 6.714 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) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.43 R 0.09 HN Overlap>> 1.R40 1.R40 C Shift Assignments>> C :: 177.740 CA :: 59.327 CB :: 32.685 CG :: 25.030 CD :: 29.721 CE :: 42.136 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 :: 8.332 HA :: 4.015 HB2 :: 1.942 HB3 :: 1.941 HG2 :: 1.548 HG3 :: 1.486 HD2 :: 1.675 HD3 :: 1.674 HE2 :: 2.941 HE3 :: 2.932 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 :: 119.794 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.4 K 0.09 G 0.06 C Shift Assignments>> C :: 177.255 CA :: 57.432 CB :: 30.880 CG :: 27.918 CD :: 43.445 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 :: 7.589 HA :: 4.255 HB2 :: 1.808 HB3 :: 1.907 HG2 :: 1.612 HG3 :: 1.729 HD2 :: 3.128 HD3 :: 3.164 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 :: 116.411 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.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.651 CA :: 59.099 CB :: 64.412 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.006 HA :: 4.367 HB2 :: 3.876 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 :: 112.119 Ave N Shift Values>> N :: 116.28(3.52) 1.Q16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.243 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 :: 117.818 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.92 M 0.03 C 0.02 L 0.01 C Shift Assignments>> CA :: 51.857 CB :: 20.043 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.250 HB1 :: 1.162 HB2 :: 1.162 HB3 :: 1.162 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 R 0.13 K 0.12 E 0.11 H 0.1 V 0.1 M 0.09 Q 0.05 I 0.01 C Shift Assignments>> CA :: 59.157 CB :: 31.591 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.374 HA :: 4.370 HB2 :: 2.747 HB3 :: 2.804 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.021 Ave N Shift Values>> N :: 120.17(4.64) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.994 CA :: 61.177 CB :: 63.025 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.149 HB2 :: 3.737 HB3 :: 3.695 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.Y20 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 :: 177.702 CA :: 59.605 CB :: 38.260 CD1 :: 133.656 CD2 :: 133.656 CE1 :: 118.454 CE2 :: 118.454 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 :: 8.781 HA :: 4.483 HB2 :: 2.910 HB3 :: 3.082 HD1 :: 7.380 HD2 :: 7.380 HE1 :: 6.946 HE2 :: 6.946 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 :: 121.959 Ave N Shift Values>> N :: 120.52(4.2) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 175.448 CA :: 47.319 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.918 HA2 :: 3.993 HA3 :: 4.017 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.257 Ave N Shift Values>> N :: 109.67(3.87) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 F 0.19 Y 0.17 L 0.15 C 0.09 N 0.09 K 0.03 I 0.02 C Shift Assignments>> C :: 176.898 CA :: 55.788 CB :: 40.230 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 :: 8.953 HA :: 4.518 HB2 :: 2.796 HB3 :: 2.779 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 :: 125.424 Ave N Shift Values>> N :: 120.65(3.86) 1.Q23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.26 C 0.22 E 0.1 M 0.03 R 0.03 C Shift Assignments>> C :: 175.260 CA :: 55.117 CB :: 29.028 CG :: 34.264 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 :: 8.092 HA :: 4.441 HB2 :: 2.428 HB3 :: 2.116 HG2 :: 2.437 HG3 :: 2.430 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 :: 117.058 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.29 C 0.25 P 0.23 I 0.05 R 0.04 E 0.03 H 0.02 K 0.02 M 0.01 Q 0.01 C Shift Assignments>> C :: 175.822 CA :: 61.813 CB :: 31.147 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.458 HA :: 3.771 HB2 :: 2.599 HB3 :: 2.991 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.223 Ave N Shift Values>> N :: 120.17(4.64) 1.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 C 0.37 K 0.07 G 0.05 L 0.01 HN Overlap>> 1.Q68 1.Q68 C Shift Assignments>> C :: 175.055 CA :: 56.544 CB :: 29.799 CG :: 26.999 CD :: 43.236 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 :: 8.325 HA :: 4.115 HB2 :: 1.413 HB3 :: 1.629 HG2 :: 1.368 HG3 :: 1.165 HD2 :: 2.954 HD3 :: 2.983 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 :: 125.236 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 0.42 F 0.38 C 0.19 C Shift Assignments>> C :: 174.334 CA :: 56.902 CB :: 39.751 CD1 :: 132.395 CD2 :: 132.395 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.201 HA :: 4.712 HB2 :: 3.104 HB3 :: 3.066 HD1 :: 7.334 HD2 :: 7.334 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 :: 122.278 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>> A 0.89 M 0.06 C 0.02 L 0.01 C Shift Assignments>> C :: 177.398 CA :: 52.419 CB :: 19.712 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.039 HA :: 3.969 HB1 :: 1.095 HB2 :: 1.095 HB3 :: 1.095 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.435 Ave N Shift Values>> N :: 123.23(3.54) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 H 0.31 C Shift Assignments>> C :: 173.307 CA :: 53.462 CB :: 26.127 CD2 :: 124.277 CE1 :: 139.875 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.462 HA :: 4.247 HB2 :: 2.745 HB3 :: 2.745 HD2 :: 6.512 HE1 :: 8.052 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 128.712 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.37 L 0.29 G 0.11 D 0.05 F 0.05 C 0.03 Y 0.02 K 0.02 C Shift Assignments>> C :: 174.575 CA :: 43.584 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.821 HA3 :: 4.397 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.V30 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 :: 177.695 CA :: 64.889 CB :: 31.790 CG1 :: 21.362 CG2 :: 20.517 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 :: 8.566 HA :: 3.668 HB :: 2.160 HG11 :: 1.002 HG12 :: 1.002 HG13 :: 1.002 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 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 :: 117.857 Ave N Shift Values>> N :: 121.14(4.54) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 H 0.47 C Shift Assignments>> C :: 176.248 CA :: 58.036 CB :: 29.607 CD2 :: 118.441 CE1 :: 139.505 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.327 HA :: 4.452 HB2 :: 3.171 HB3 :: 3.056 HD2 :: 7.016 HE1 :: 7.907 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.174 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.36 M 0.21 Q 0.03 K 0.01 C Shift Assignments>> C :: 176.022 CA :: 56.058 CB :: 31.358 CG :: 36.403 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 :: 6.952 HA :: 4.153 HB2 :: 1.601 HB3 :: 1.920 HG2 :: 1.728 HG3 :: 1.849 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 :: 117.746 Ave N Shift Values>> N :: 120.67(3.48) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.28 R 0.07 G 0.03 C Shift Assignments>> C :: 177.055 CA :: 55.555 CB :: 42.844 CG :: 26.885 CD1 :: 23.998 CD2 :: 25.313 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 :: 7.106 HA :: 4.119 HB2 :: 1.415 HB3 :: 1.577 HG :: 1.341 HD11 :: 0.613 HD12 :: 0.613 HD13 :: 0.613 HD21 :: 0.813 HD22 :: 0.813 HD23 :: 0.813 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 :: 119.847 Ave N Shift Values>> N :: 121.86(3.9) 1.R34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.33 G 0.08 K 0.05 C Shift Assignments>> C :: 175.317 CA :: 55.188 CB :: 30.925 CG :: 27.303 CD :: 43.450 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 :: 8.432 HA :: 4.316 HB2 :: 1.735 HB3 :: 1.556 HG2 :: 1.502 HD2 :: 3.133 HD3 :: 3.098 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 :: 123.685 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.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 C 0.18 A 0.05 R 0.03 G 0.01 C Shift Assignments>> CA :: 52.792 CB :: 41.958 CG :: 27.258 CD1 :: 23.460 CD2 :: 25.398 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 :: 8.142 HA :: 4.578 HB2 :: 1.546 HB3 :: 1.524 HG :: 1.607 HD11 :: 0.882 HD12 :: 0.882 HD13 :: 0.882 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 :: 123.493 Ave N Shift Values>> N :: 121.86(3.9) 1.P36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 176.685 CA :: 63.019 CB :: 32.062 CG :: 27.460 CD :: 50.525 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 :: 4.358 HB2 :: 2.225 HB3 :: 1.863 HG2 :: 2.008 HG3 :: 1.982 HD2 :: 3.797 HD3 :: 3.617 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.M37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.36 A 0.13 C Shift Assignments>> C :: 175.726 CA :: 55.611 CB :: 33.119 CG :: 32.032 CE :: 17.101 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 :: 8.408 HA :: 4.366 HB2 :: 1.953 HB3 :: 1.982 HG2 :: 2.538 HG3 :: 2.496 HE1 :: 2.048 HE2 :: 2.048 HE3 :: 2.048 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.170 Ave N Shift Values>> N :: 120.09(3.57) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.64 D 0.16 C 0.08 F 0.03 L 0.03 Y 0.03 HN Overlap>> 1.K5 1.K5 C Shift Assignments>> C :: 173.549 CA :: 51.304 CB :: 38.950 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 :: 8.422 HA :: 4.932 HB2 :: 2.803 HB3 :: 2.669 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 :: 120.617 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 177.087 CA :: 63.737 CB :: 32.170 CG :: 27.446 CD :: 50.832 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 :: 4.358 HB2 :: 2.231 HB3 :: 1.913 HG2 :: 1.974 HG3 :: 1.973 HD2 :: 3.757 HD3 :: 3.710 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.R40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.08 G 0.06 HN Overlap>> 1.K13 1.K13 C Shift Assignments>> C :: 176.943 CA :: 56.365 CB :: 30.607 CD :: 43.357 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 :: 8.325 HA :: 4.280 HB2 :: 1.848 HB3 :: 1.742 HD2 :: 3.139 HD3 :: 3.131 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 :: 119.886 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.G41 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 :: 174.108 CA :: 45.575 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.246 HA2 :: 3.936 HA3 :: 3.919 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.352 Ave N Shift Values>> N :: 109.67(3.87) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.38 G 0.07 K 0.04 C Shift Assignments>> C :: 175.992 CA :: 56.249 CB :: 30.752 CG :: 27.105 CD :: 43.438 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 :: 8.168 HA :: 4.202 HB2 :: 1.758 HB3 :: 1.672 HG2 :: 1.550 HG3 :: 1.535 HD2 :: 3.131 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 :: 120.069 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.N43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.62 C 0.37 C Shift Assignments>> CA :: 54.898 CB :: 30.804 CD2 :: 120.228 CE1 :: 138.374 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HA :: 4.742 HB2 :: 3.031 HB3 :: 2.990 HD2 :: 7.056 HE1 :: 7.824 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.910 CA :: 63.570 CB :: 32.241 CG :: 27.411 CD :: 50.673 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 :: 4.343 HB2 :: 2.198 HB3 :: 1.733 HG2 :: 1.909 HG3 :: 1.870 HD2 :: 3.237 HD3 :: 3.657 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.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.42 R 0.08 C Shift Assignments>> C :: 176.675 CA :: 56.517 CB :: 32.821 CG :: 24.911 CE :: 42.159 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 :: 8.845 HA :: 4.214 HB2 :: 1.667 HB3 :: 1.700 HG2 :: 1.323 HG3 :: 1.264 HE2 :: 2.924 HE3 :: 2.923 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 :: 121.013 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 HN Overlap>> 1.F4 1.F4 C Shift Assignments>> C :: 175.220 CA :: 58.047 CB :: 38.983 CD1 :: 133.262 CD2 :: 133.262 CE1 :: 118.276 CE2 :: 118.276 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 :: 8.053 HA :: 4.485 HB2 :: 2.939 HB3 :: 2.993 HD1 :: 7.060 HD2 :: 7.060 HE1 :: 6.751 HE2 :: 6.751 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 :: 121.516 Ave N Shift Values>> N :: 120.52(4.2) 1.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.39 R 0.15 G 0.01 C Shift Assignments>> C :: 175.630 CA :: 56.693 CB :: 32.442 CG :: 24.805 CD :: 29.192 CE :: 42.388 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 :: 8.211 HA :: 4.066 HB2 :: 1.651 HB3 :: 1.631 HG2 :: 1.139 HG3 :: 1.113 HD2 :: 1.386 HD3 :: 1.359 HE2 :: 2.838 HE3 :: 2.838 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 :: 121.778 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 174.217 CA :: 61.979 CB :: 70.579 CG2 :: 21.949 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 :: 8.402 HA :: 4.461 HB :: 4.236 HG21 :: 1.138 HG22 :: 1.138 HG23 :: 1.138 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 :: 111.228 Ave N Shift Values>> N :: 115.42(4.75) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.4 C Shift Assignments>> C :: 175.539 CA :: 61.475 CB :: 34.412 CG1 :: 21.164 CG2 :: 21.390 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 :: 8.056 HA :: 4.355 HB :: 2.186 HG11 :: 0.961 HG12 :: 0.961 HG13 :: 0.961 HG21 :: 0.933 HG22 :: 0.933 HG23 :: 0.933 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 :: 122.890 Ave N Shift Values>> N :: 121.14(4.54) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.29 R 0.09 G 0.04 C Shift Assignments>> C :: 176.496 CA :: 55.654 CB :: 43.018 CG :: 27.423 CD1 :: 24.165 CD2 :: 25.098 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 :: 8.530 HA :: 4.327 HB2 :: 1.679 HB3 :: 1.451 HG :: 1.679 HD11 :: 0.842 HD12 :: 0.842 HD13 :: 0.842 HD21 :: 0.906 HD22 :: 0.906 HD23 :: 0.906 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 :: 125.890 Ave N Shift Values>> N :: 121.86(3.9) 1.C52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.21 K 0.1 R 0.09 E 0.07 H 0.07 M 0.06 P 0.04 Q 0.02 I 0.01 C Shift Assignments>> C :: 175.841 CA :: 60.183 CB :: 31.837 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.887 HA :: 3.919 HB2 :: 3.321 HB3 :: 3.004 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.911 Ave N Shift Values>> N :: 120.17(4.64) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 L 0.11 C 0.11 D 0.1 K 0.07 I 0.06 N 0.01 C Shift Assignments>> C :: 177.653 CA :: 57.602 CB :: 40.535 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 :: 8.791 HA :: 4.314 HB2 :: 2.672 HB3 :: 2.657 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 :: 133.072 Ave N Shift Values>> N :: 120.65(3.86) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.36 R 0.22 C Shift Assignments>> C :: 180.048 CA :: 58.833 CB :: 32.073 CG :: 24.718 CD :: 28.201 CE :: 42.313 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 :: 8.269 HA :: 4.178 HB2 :: 2.078 HB3 :: 2.070 HG2 :: 1.676 HG3 :: 1.656 HD2 :: 1.744 HD3 :: 1.744 HE2 :: 3.059 HE3 :: 3.054 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 :: 120.741 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 C 0.31 F 0.2 C Shift Assignments>> C :: 178.748 CA :: 62.074 CB :: 38.723 CD1 :: 131.018 CD2 :: 131.018 CE1 :: 133.288 CE2 :: 133.241 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.183 HA :: 3.736 HB2 :: 2.815 HB3 :: 3.078 HD1 :: 6.688 HD2 :: 6.688 HE1 :: 7.101 HE2 :: 7.101 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 :: 125.345 Ave N Shift Values>> N :: 120.45(4.18) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.598 CA :: 61.881 CB :: 63.588 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.480 HA :: 4.303 HB2 :: 4.047 HB3 :: 4.016 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 :: 114.457 Ave N Shift Values>> N :: 116.28(3.52) 1.M57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.48 A 0.02 C Shift Assignments>> C :: 177.930 CA :: 57.287 CB :: 34.109 CG :: 32.458 CE :: 16.942 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 :: 7.879 HA :: 4.485 HB2 :: 2.187 HB3 :: 2.121 HG2 :: 2.749 HG3 :: 2.588 HE1 :: 2.061 HE2 :: 2.061 HE3 :: 2.061 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 :: 116.223 Ave N Shift Values>> N :: 120.09(3.57) 1.T58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.21 C Shift Assignments>> C :: 175.591 CA :: 61.846 CB :: 72.563 CG2 :: 21.351 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 :: 7.929 HA :: 4.644 HB :: 4.296 HG21 :: 1.200 HG22 :: 1.200 HG23 :: 1.200 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 :: 106.178 Ave N Shift Values>> N :: 115.42(4.75) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 171.905 CA :: 45.141 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.248 HA2 :: 3.766 HA3 :: 2.697 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.883 Ave N Shift Values>> N :: 109.67(3.87) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.25 N 0.11 K 0.09 C 0.05 R 0.04 F 0.04 Y 0.02 C Shift Assignments>> C :: 171.914 CA :: 52.226 CB :: 41.895 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 :: 7.711 HA :: 4.702 HB2 :: 2.444 HB3 :: 2.494 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 :: 116.767 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 K 0.16 V 0.14 M 0.1 R 0.08 Q 0.08 H 0.07 E 0.05 C Shift Assignments>> C :: 176.945 CA :: 59.184 CB :: 32.691 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.285 HA :: 4.469 HB2 :: 2.915 HB3 :: 2.691 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.474 Ave N Shift Values>> N :: 120.17(4.64) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.48 K 0.38 R 0.12 C Shift Assignments>> C :: 176.728 CA :: 58.518 CB :: 31.909 CG :: 23.527 CD :: 29.273 CE :: 42.100 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>> HA :: 4.114 HB2 :: 1.693 HB3 :: 1.576 HG2 :: 0.600 HG3 :: 1.097 HD2 :: 1.471 HD3 :: 1.452 HE2 :: 2.767 HE3 :: 2.767 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) 1.Y63 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 :: 177.504 CA :: 59.360 CB :: 38.055 CD1 :: 133.522 CD2 :: 133.522 CE1 :: 118.454 CE2 :: 118.454 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 :: 8.625 HA :: 4.487 HB2 :: 2.923 HB3 :: 2.970 HD1 :: 7.355 HD2 :: 7.355 HE1 :: 6.945 HE2 :: 6.945 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 :: 120.439 Ave N Shift Values>> N :: 120.52(4.2) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 175.855 CA :: 47.206 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.907 HA2 :: 4.142 HA3 :: 4.059 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.757 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 0.93 C 0.06 C Shift Assignments>> C :: 175.653 CA :: 63.689 CB :: 68.759 CG2 :: 22.068 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 :: 8.723 HA :: 4.133 HB :: 4.418 HG21 :: 1.331 HG22 :: 1.331 HG23 :: 1.331 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 :: 116.582 Ave N Shift Values>> N :: 115.42(4.75) 1.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.51 C 0.34 G 0.06 K 0.06 L 0.01 C Shift Assignments>> C :: 175.600 CA :: 55.542 CB :: 29.858 CG :: 27.716 CD :: 43.304 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 :: 8.000 HA :: 4.364 HB2 :: 2.066 HB3 :: 1.907 HG2 :: 1.716 HG3 :: 1.648 HD2 :: 3.218 HD3 :: 3.218 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 :: 119.141 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.C67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 V 0.24 P 0.17 I 0.11 E 0.04 R 0.04 H 0.03 K 0.02 Q 0.01 M 0.01 C Shift Assignments>> CA :: 61.788 CB :: 30.619 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.293 HA :: 3.677 HB2 :: 2.940 HB3 :: 2.473 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.866 Ave N Shift Values>> N :: 120.17(4.64) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.28 Q 0.28 C 0.25 R 0.08 M 0.05 E 0.03 HN Overlap>> 1.R25 1.R25 C Shift Assignments>> C :: 174.882 CA :: 56.738 CB :: 28.837 CG :: 33.294 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 :: 8.311 HA :: 4.017 HB2 :: 1.633 HB3 :: 1.474 HG2 :: 1.835 HG3 :: 1.611 HE21 :: 7.154 HE22 :: 6.728 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 :: 125.284 NE2 :: 112.409 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.42 F 0.4 C 0.17 C Shift Assignments>> C :: 174.036 CA :: 56.260 CB :: 40.012 CD1 :: 132.281 CD2 :: 132.281 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 :: 8.962 HA :: 4.933 HB2 :: 3.287 HB3 :: 3.122 HD1 :: 7.390 HD2 :: 7.390 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 :: 122.858 Ave N Shift Values>> N :: 120.45(4.18) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.28 C Shift Assignments>> C :: 176.919 CA :: 62.111 CB :: 39.506 CG1 :: 28.247 CG2 :: 17.324 CD1 :: 13.124 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 :: 8.678 HA :: 3.681 HB :: 1.612 HG12 :: 0.952 HG13 :: 1.356 HG21 :: 0.748 HG22 :: 0.748 HG23 :: 0.748 HD11 :: 0.643 HD12 :: 0.643 HD13 :: 0.643 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 :: 118.514 Ave N Shift Values>> N :: 121.46(4.28) 1.H71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 H 0.48 C Shift Assignments>> C :: 172.940 CA :: 53.444 CB :: 27.513 CD2 :: 123.858 CE1 :: 139.916 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.798 HA :: 4.482 HB2 :: 2.580 HB3 :: 2.581 HD2 :: 6.484 HE1 :: 7.938 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 128.859 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.38 R 0.1 C Shift Assignments>> C :: 174.649 CA :: 55.811 CB :: 34.713 CG :: 24.858 CD :: 29.362 CE :: 42.096 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 :: 8.217 HA :: 4.415 HB2 :: 1.755 HB3 :: 1.574 HG2 :: 1.326 HG3 :: 1.274 HD2 :: 1.636 HD3 :: 1.635 HE2 :: 2.933 HE3 :: 2.931 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 :: 125.523 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 176.323 CA :: 61.109 CB :: 38.613 CG1 :: 27.620 CG2 :: 17.577 CD1 :: 12.845 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 :: 8.482 HA :: 4.266 HB :: 1.842 HG12 :: 1.537 HG13 :: 1.224 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 HD11 :: 0.827 HD12 :: 0.827 HD13 :: 0.827 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 :: 125.189 Ave N Shift Values>> N :: 121.46(4.28) 1.V74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> C :: 175.541 CA :: 62.232 CB :: 32.939 CG1 :: 20.734 CG2 :: 21.236 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 :: 8.397 HA :: 4.140 HB :: 2.062 HG11 :: 0.912 HG12 :: 0.912 HG13 :: 0.912 HG21 :: 0.903 HG22 :: 0.903 HG23 :: 0.903 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 :: 125.753 Ave N Shift Values>> N :: 121.14(4.54) 1.D75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.24 K 0.14 F 0.08 N 0.07 Y 0.06 C 0.05 R 0.03 C Shift Assignments>> C :: 176.600 CA :: 54.364 CB :: 41.495 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 :: 8.404 HA :: 4.611 HB2 :: 2.651 HB3 :: 2.676 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.703 Ave N Shift Values>> N :: 120.65(3.86) 1.G76 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 :: 174.001 CA :: 45.516 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.387 HA2 :: 3.968 HA3 :: 3.934 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.709 Ave N Shift Values>> N :: 109.67(3.87) 1.N77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.23 C 0.08 F 0.07 L 0.07 Y 0.07 C Shift Assignments>> C :: 174.036 CA :: 53.157 CB :: 39.286 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 :: 8.363 HA :: 4.749 HB2 :: 2.818 HB3 :: 2.715 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 :: 118.977 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A78 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.09 L 0.06 C 0.05 V 0.01 C Shift Assignments>> C :: 167.457(S) CA :: 54.041 CB :: 20.215 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.851 HA :: 4.096 HB1 :: 1.322 HB2 :: 1.322 HB3 :: 1.322 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.537 Ave N Shift Values>> N :: 123.23(3.54) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 76 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 78 #Suspicious: 0 C Shift Results: #Consistent: 321 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 480 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 67 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K5 HG2 = 0.504(S), Expected = 1.37, Std = 0.2600, ChiSquare = 8.6606e-04 1.K5 HG3 = 0.268(S), Expected = 1.35, Std = 0.2800, ChiSquare = 1.1141e-04 1.A78 C = 167.457(S), Expected = 177.74, Std = 2.1300, ChiSquare = 1.3812e-06