============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 11.148 10.890 48.451 -99.200 -91.000 TRP 14 1.040 5.009 6.788 31.697 -99.200 -91.000 TRP6 14 1.020 2.809 7.224 32.461 -99.200 -91.000 PHE 15 1.000 11.590 5.859 35.671 -99.200 -91.000 TYR 19 0.840 18.945 -0.234 38.633 -99.200 -91.000 HIS 22 0.900 29.356 -0.624 37.034 -99.200 -91.000 TYR 29 0.840 18.494 4.635 37.731 -99.200 -91.000 TRP 40 1.040 10.779 -2.268 19.745 -99.200 -91.000 TRP6 40 1.020 12.883 -1.713 18.826 -99.200 -91.000 HIS 46 0.900 22.687 11.972 27.943 -99.200 -91.000 PHE 48 1.000 21.291 3.821 27.034 -99.200 -91.000 TYR 51 0.840 30.922 2.608 30.060 -99.200 -91.000 TYR 57 0.840 23.904 -0.333 28.965 -99.200 -91.000 TYR 60 0.840 15.400 -4.646 37.746 -99.200 -91.000 PHE 76 1.000 10.984 -7.094 30.490 -99.200 -91.000 HIS 84 0.900 19.217 10.092 15.021 -99.200 -91.000 TYR 87 0.840 24.914 11.668 21.261 -99.200 -91.000 HIS 94 0.900 24.765 15.722 25.574 -99.200 -91.000 HIS 95 0.900 23.886 19.092 18.557 -99.200 -91.000 TYR 126 0.840 4.204 18.038 10.248 -99.200 -91.000 PHE 131 1.000 3.928 30.688 24.740 -99.200 -91.000 PHE 140 1.000 14.105 5.093 40.762 -99.200 -91.000 TYR 148 0.840 28.152 10.717 48.361 -99.200 -91.000 TYR 150 0.840 21.797 8.822 40.586 -99.200 -91.000 HIS 164 0.900 13.927 27.610 18.871 -99.200 -91.000 HIS 171 0.900 21.181 37.848 30.430 -99.200 -91.000 TYR 172 0.840 15.681 32.142 29.570 -99.200 -91.000 TYR 173 0.840 19.776 26.164 28.083 -99.200 -91.000 TRP 189 1.040 13.906 30.320 37.615 -99.200 -91.000 TRP6 189 1.020 14.242 29.589 35.400 -99.200 -91.000 TRP 218 1.040 20.760 19.882 25.939 -99.200 -91.000 TRP6 218 1.020 21.086 22.210 26.155 -99.200 -91.000 TYR 231 0.840 12.868 17.936 29.530 -99.200 -91.000 HIS 236 0.900 12.921 16.316 13.431 -99.200 -91.000 PHE 237 1.000 15.038 12.997 16.724 -99.200 -91.000 TRP 240 1.040 16.062 7.428 14.138 -99.200 -91.000 TRP6 240 1.020 15.939 6.722 16.385 -99.200 -91.000 HIS 244 0.900 16.644 3.160 12.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owiA1 ILE 1 HA -0.05 -0.22 0.04 -0.75 4.18 3.20 1owiA1 ILE 1 HB -0.13 0.03 -0.21 -0.04 1.89 1.54 1owiA1 ILE 1 HG12 -0.12 -0.06 -0.26 -0.04 1.49 1.01 1owiA1 ILE 1 HG13 -0.14 -0.01 -0.41 -0.04 1.21 0.60 1owiA1 ILE 1 HG23 -0.09 -0.02 -0.54 -0.04 0.93 0.23 1owiA1 ILE 1 HD13 -0.06 -0.05 -0.30 -0.04 0.88 0.43 1owiA1 ILE 2 H -0.03 0.50 0.11 -0.55 8.25 8.29 1owiA1 ILE 2 HA -0.03 0.36 0.82 -0.75 4.18 4.58 1owiA1 ILE 2 HB 0.01 -0.28 0.02 -0.04 1.89 1.60 1owiA1 ILE 2 HG12 0.01 0.12 -0.32 -0.04 1.49 1.26 1owiA1 ILE 2 HG13 0.03 -0.12 -0.33 -0.04 1.21 0.74 1owiA1 ILE 2 HG23 0.01 0.08 0.01 -0.04 0.93 0.99 1owiA1 ILE 2 HD13 0.02 -0.02 -0.64 -0.04 0.88 0.20 1owiA1 GLY 3 H -0.05 0.16 0.19 -0.55 8.43 8.18 1owiA1 GLY 3 HA2 -0.06 -0.00 0.35 -0.51 4.01 3.79 1owiA1 GLY 3 HA3 -0.04 -0.02 0.53 -0.51 4.01 3.97 1owiA1 GLY 4 H -0.06 -0.03 0.17 -0.55 8.43 7.96 1owiA1 GLY 4 HA2 -0.07 -0.11 0.40 -0.51 4.01 3.72 1owiA1 GLY 4 HA3 -0.11 0.10 0.22 -0.51 4.01 3.71 1owiA1 GLU 5 H -0.12 0.63 0.38 -0.55 8.60 8.93 1owiA1 GLU 5 HA -0.12 0.10 0.92 -0.75 4.29 4.44 1owiA1 GLU 5 HB2 -0.05 0.04 0.09 -0.04 2.09 2.12 1owiA1 GLU 5 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 1owiA1 GLU 5 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 1owiA1 GLU 5 HG3 -0.05 -0.11 -0.23 -0.04 2.34 1.92 1owiA1 PHE 6 H 0.02 0.03 0.17 -0.55 8.34 8.00 1owiA1 PHE 6 HA -0.04 0.25 0.64 -0.75 4.62 4.72 1owiA1 PHE 6 HB2 -0.02 -0.09 0.12 -0.04 3.15 3.12 1owiA1 PHE 6 HB3 -0.02 -0.00 0.09 -0.04 3.06 3.09 1owiA1 PHE 6 HD2 -0.01 0.12 -0.04 -0.04 7.28 7.31 1owiA1 PHE 6 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1owiA1 PHE 6 HZ -0.00 -0.05 0.01 -0.04 7.32 7.24 1owiA1 THR 7 H 0.19 0.61 0.29 -0.55 8.28 8.83 1owiA1 THR 7 HA 0.03 0.01 0.43 -0.75 4.39 4.10 1owiA1 THR 7 HB -0.03 0.18 -0.35 -0.04 4.32 4.07 1owiA1 THR 7 HG23 -0.11 0.01 -0.58 -0.04 1.22 0.50 1owiA1 THR 8 H -0.03 0.17 0.13 -0.55 8.28 8.00 1owiA1 THR 8 HA 0.01 0.24 0.89 -0.75 4.39 4.77 1owiA1 THR 8 HB -0.01 -0.08 0.09 -0.04 4.32 4.29 1owiA1 THR 8 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 1owiA1 ILE 9 H 0.01 0.15 0.07 -0.55 8.25 7.93 1owiA1 ILE 9 HA -0.09 0.15 0.29 -0.75 4.18 3.78 1owiA1 ILE 9 HB 0.06 0.21 -0.33 -0.04 1.89 1.79 1owiA1 ILE 9 HG12 0.05 -0.20 -0.03 -0.04 1.49 1.27 1owiA1 ILE 9 HG13 -0.04 0.03 -0.16 -0.04 1.21 1.00 1owiA1 ILE 9 HG23 0.02 0.04 -0.24 -0.04 0.93 0.70 1owiA1 ILE 9 HD13 0.02 0.03 0.09 -0.04 0.88 0.98 1owiA1 GLU 10 H -0.04 0.01 -0.39 -0.55 8.60 7.65 1owiA1 GLU 10 HA -0.05 0.15 0.34 -0.75 4.29 3.96 1owiA1 GLU 10 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 1owiA1 GLU 10 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1owiA1 GLU 10 HG2 -0.03 -0.12 -0.09 -0.04 2.34 2.07 1owiA1 GLU 10 HG3 -0.03 0.07 -0.27 -0.04 2.34 2.07 1owiA1 ASN 11 H -0.12 0.33 -0.63 -0.55 8.53 7.56 1owiA1 ASN 11 HA -0.10 0.16 0.72 -0.75 4.76 4.80 1owiA1 ASN 11 HB2 -0.11 0.11 -0.01 -0.04 2.88 2.83 1owiA1 ASN 11 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 1owiA1 ASN 11 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1owiA1 ASN 11 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 1owiA1 GLN 12 H -0.32 0.42 -0.24 -0.55 8.47 7.79 1owiA1 GLN 12 HA -1.49 0.14 0.65 -0.75 4.36 2.91 1owiA1 GLN 12 HB2 -0.41 -0.02 0.21 -0.04 2.15 1.90 1owiA1 GLN 12 HB3 -0.62 -0.02 0.09 -0.04 2.02 1.44 1owiA1 GLN 12 HG2 -0.27 -0.03 -0.31 -0.04 2.40 1.74 1owiA1 GLN 12 HG3 -0.35 0.01 -0.13 -0.04 2.39 1.87 1owiA1 GLN 12 HE21 -0.05 -0.02 -0.15 -0.04 6.97 6.71 1owiA1 GLN 12 HE22 -0.13 -0.11 -0.30 -0.04 7.69 7.10 1owiA1 PRO 13 HA -0.16 0.22 0.33 -0.51 4.44 4.33 1owiA1 PRO 13 HB2 0.03 -0.26 -0.10 -0.04 2.28 1.92 1owiA1 PRO 13 HB3 -0.07 0.11 -0.10 -0.04 2.02 1.92 1owiA1 PRO 13 HG2 0.17 0.02 -0.21 -0.04 2.03 1.97 1owiA1 PRO 13 HG3 0.07 0.08 -0.09 -0.04 2.03 2.05 1owiA1 PRO 13 HD2 -1.08 0.14 -0.22 -0.04 3.68 2.48 1owiA1 PRO 13 HD3 -0.31 0.25 -0.25 -0.04 3.65 3.30 1owiA1 TRP 14 H -1.09 0.07 -0.72 -0.55 7.97 5.68 1owiA1 TRP 14 HA 0.05 0.36 0.84 -0.75 4.62 5.11 1owiA1 TRP 14 HB2 0.05 -0.10 0.13 -0.04 3.23 3.27 1owiA1 TRP 14 HB3 0.04 0.04 -0.34 -0.04 3.23 2.93 1owiA1 TRP 14 HD1 0.11 0.02 -0.21 -0.04 7.22 7.09 1owiA1 TRP 14 HE1 0.04 0.02 -0.09 -0.04 10.20 10.13 1owiA1 TRP 14 HE3 0.03 0.04 -0.33 -0.04 7.59 7.29 1owiA1 TRP 14 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 1owiA1 TRP 14 HZ3 0.02 0.01 -0.10 -0.04 7.13 7.02 1owiA1 TRP 14 HH2 0.00 0.02 -0.04 -0.04 7.19 7.13 1owiA1 PHE 15 H -0.10 0.40 -0.00 -0.55 8.34 8.08 1owiA1 PHE 15 HA 0.08 0.28 0.89 -0.75 4.62 5.11 1owiA1 PHE 15 HB2 -0.24 -0.05 0.13 -0.04 3.15 2.94 1owiA1 PHE 15 HB3 -0.17 0.03 0.20 -0.04 3.06 3.08 1owiA1 PHE 15 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.24 1owiA1 PHE 15 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.18 1owiA1 PHE 15 HZ 0.02 -0.07 -0.02 -0.04 7.32 7.21 1owiA1 ALA 16 H -0.44 0.41 0.26 -0.55 8.40 8.08 1owiA1 ALA 16 HA -0.13 0.36 0.99 -0.75 4.34 4.80 1owiA1 ALA 16 HB3 -0.11 -0.04 -0.12 -0.04 1.41 1.10 1owiA1 ALA 17 H 0.08 0.46 0.27 -0.55 8.40 8.66 1owiA1 ALA 17 HA 0.12 0.18 0.85 -0.75 4.34 4.74 1owiA1 ALA 17 HB3 0.62 -0.01 0.04 -0.04 1.41 2.02 1owiA1 ILE 18 H -0.19 0.63 0.34 -0.55 8.25 8.48 1owiA1 ILE 18 HA 0.18 0.33 1.18 -0.75 4.18 5.11 1owiA1 ILE 18 HB -0.07 0.05 0.18 -0.04 1.89 2.00 1owiA1 ILE 18 HG12 0.02 0.02 -0.17 -0.04 1.49 1.32 1owiA1 ILE 18 HG13 -0.03 -0.06 -0.38 -0.04 1.21 0.70 1owiA1 ILE 18 HG23 0.17 0.01 -0.08 -0.04 0.93 0.98 1owiA1 ILE 18 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.61 1owiA1 TYR 19 H 0.42 0.45 0.32 -0.55 8.29 8.92 1owiA1 TYR 19 HA 0.01 0.05 1.08 -0.75 4.56 4.94 1owiA1 TYR 19 HB2 0.15 -0.07 -0.05 -0.04 3.06 3.06 1owiA1 TYR 19 HB3 0.12 0.13 -0.02 -0.04 2.98 3.17 1owiA1 TYR 19 HD2 0.22 0.02 -0.42 -0.04 7.15 6.93 1owiA1 TYR 19 HE2 0.19 0.01 -0.10 -0.04 6.85 6.91 1owiA1 ARG 20 H 0.13 0.51 0.28 -0.55 8.46 8.83 1owiA1 ARG 20 HA -0.09 0.26 0.88 -0.75 4.34 4.64 1owiA1 ARG 20 HB2 -0.57 0.02 -0.10 -0.04 1.90 1.21 1owiA1 ARG 20 HB3 -0.06 -0.08 -0.18 -0.04 1.80 1.43 1owiA1 ARG 20 HG2 -0.59 -0.13 -0.15 -0.04 1.67 0.76 1owiA1 ARG 20 HG3 -0.52 0.31 -0.35 -0.04 1.67 1.07 1owiA1 ARG 20 HD2 -0.62 0.00 -0.07 -0.04 3.22 2.50 1owiA1 ARG 20 HD3 -0.31 -0.01 -0.08 -0.04 3.22 2.77 1owiA1 ARG 21 H -0.15 0.59 0.29 -0.55 8.46 8.64 1owiA1 ARG 21 HA 0.01 0.06 0.52 -0.75 4.34 4.18 1owiA1 ARG 21 HB2 -0.08 -0.03 0.05 -0.04 1.90 1.79 1owiA1 ARG 21 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 1owiA1 ARG 21 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 1owiA1 ARG 21 HG3 -0.04 0.12 0.06 -0.04 1.67 1.77 1owiA1 ARG 21 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.13 1owiA1 ARG 21 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1owiA1 HIS 22 H 0.15 0.51 0.18 -0.55 8.41 8.71 1owiA1 HIS 22 HA -0.05 0.17 0.89 -0.75 4.63 4.88 1owiA1 HIS 22 HB2 -0.02 -0.02 -0.04 -0.04 3.26 3.15 1owiA1 HIS 22 HB3 -0.02 -0.04 0.05 -0.04 3.20 3.15 1owiA1 HIS 22 HD2 -0.01 0.43 0.14 -0.04 6.97 7.48 1owiA1 HIS 22 HE1 -0.08 -0.01 -0.06 -0.04 7.75 7.55 1owiA1 ARG 23 H 0.07 0.15 0.12 -0.55 8.46 8.25 1owiA1 ARG 23 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1owiA1 ARG 23 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 1owiA1 ARG 23 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 1owiA1 ARG 23 HG2 0.05 0.02 0.07 -0.04 1.67 1.77 1owiA1 ARG 23 HG3 0.04 0.03 0.11 -0.04 1.67 1.81 1owiA1 ARG 23 HD2 0.10 -0.15 0.21 -0.04 3.22 3.34 1owiA1 ARG 23 HD3 0.07 0.02 0.08 -0.04 3.22 3.36 1owiA1 GLY 23 H 0.02 0.12 0.24 -0.55 8.43 8.26 1owiA1 GLY 23 HA2 0.01 -0.02 0.36 -0.51 4.01 3.86 1owiA1 GLY 23 HA3 0.02 0.20 0.89 -0.51 4.01 4.61 1owiA1 GLY 24 H 0.04 0.70 0.07 -0.55 8.43 8.69 1owiA1 GLY 24 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1owiA1 GLY 24 HA3 0.02 0.18 0.89 -0.51 4.01 4.59 1owiA1 SER 25 H 0.02 0.11 -0.24 -0.55 8.46 7.80 1owiA1 SER 25 HA 0.03 0.03 0.39 -0.75 4.49 4.18 1owiA1 SER 25 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.90 1owiA1 SER 25 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 1owiA1 VAL 26 H 0.08 0.16 0.20 -0.55 8.24 8.13 1owiA1 VAL 26 HA 0.28 0.27 0.97 -0.75 4.13 4.90 1owiA1 VAL 26 HB 0.08 -0.05 0.08 -0.04 2.12 2.19 1owiA1 VAL 26 HG13 0.16 -0.00 -0.31 -0.04 0.97 0.78 1owiA1 VAL 26 HG23 0.05 0.04 -0.13 -0.04 0.95 0.87 1owiA1 THR 27 H 0.40 0.43 0.22 -0.55 8.28 8.78 1owiA1 THR 27 HA 0.22 0.20 1.02 -0.75 4.39 5.07 1owiA1 THR 27 HB 0.10 0.02 0.12 -0.04 4.32 4.53 1owiA1 THR 27 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1owiA1 TYR 28 H 0.19 0.13 0.17 -0.55 8.29 8.24 1owiA1 TYR 28 HA -0.41 0.08 0.76 -0.75 4.56 4.23 1owiA1 TYR 28 HB2 -0.43 -0.01 0.04 -0.04 3.06 2.62 1owiA1 TYR 28 HB3 0.01 -0.01 0.12 -0.04 2.98 3.05 1owiA1 TYR 28 HD2 -0.60 -0.01 -0.25 -0.04 7.15 6.25 1owiA1 TYR 28 HE2 0.16 0.06 -0.15 -0.04 6.85 6.88 1owiA1 VAL 29 H -0.61 0.66 0.46 -0.55 8.24 8.21 1owiA1 VAL 29 HA -0.02 0.12 0.90 -0.75 4.13 4.37 1owiA1 VAL 29 HB -0.14 0.01 0.16 -0.04 2.12 2.12 1owiA1 VAL 29 HG13 -0.15 0.00 -0.08 -0.04 0.97 0.69 1owiA1 VAL 29 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 1owiA1 CYS 30 H -0.37 0.29 0.31 -0.55 8.50 8.17 1owiA1 CYS 30 HA -0.01 0.25 0.77 -0.75 4.58 4.83 1owiA1 CYS 30 HB2 -0.21 -0.08 -0.03 -0.04 2.97 2.62 1owiA1 CYS 30 HB3 -0.09 0.32 0.15 -0.04 2.97 3.31 1owiA1 GLY 31 H 0.09 0.41 0.17 -0.55 8.43 8.56 1owiA1 GLY 31 HA2 -0.14 0.27 1.06 -0.51 4.01 4.70 1owiA1 GLY 31 HA3 0.20 -0.03 0.40 -0.51 4.01 4.07 1owiA1 GLY 32 H -0.33 0.22 0.43 -0.55 8.43 8.20 1owiA1 GLY 32 HA2 0.06 0.39 0.88 -0.51 4.01 4.82 1owiA1 GLY 32 HA3 -0.01 -0.10 0.29 -0.51 4.01 3.68 1owiA1 SER 33 H 0.07 0.21 0.29 -0.55 8.46 8.48 1owiA1 SER 33 HA 0.21 0.53 1.14 -0.75 4.49 5.61 1owiA1 SER 33 HB2 0.10 -0.03 0.15 -0.04 3.95 4.12 1owiA1 SER 33 HB3 0.14 -0.01 0.03 -0.04 3.93 4.05 1owiA1 LEU 34 H 0.19 0.45 0.24 -0.55 8.37 8.70 1owiA1 LEU 34 HA 0.06 0.09 0.67 -0.75 4.35 4.42 1owiA1 LEU 34 HB2 0.05 -0.02 0.04 -0.04 1.64 1.67 1owiA1 LEU 34 HB3 0.14 0.08 0.26 -0.04 1.64 2.08 1owiA1 LEU 34 HG 0.07 -0.08 -0.39 -0.04 1.64 1.19 1owiA1 LEU 34 HD13 -0.04 0.06 -0.10 -0.04 0.93 0.81 1owiA1 LEU 34 HD23 0.03 -0.00 -0.28 -0.04 0.89 0.60 1owiA1 MET 35 H 0.11 0.41 0.47 -0.55 8.47 8.91 1owiA1 MET 35 HA 0.06 0.10 0.50 -0.75 4.52 4.42 1owiA1 MET 35 HB2 0.13 -0.01 -0.04 -0.04 2.15 2.19 1owiA1 MET 35 HB3 0.12 -0.06 -0.06 -0.04 2.03 1.98 1owiA1 MET 35 HG2 0.03 -0.02 -0.07 -0.04 2.63 2.53 1owiA1 MET 35 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.49 1owiA1 MET 35 HE3 0.01 -0.04 0.00 -0.04 2.10 2.03 1owiA1 SER 36 H 0.15 0.47 0.24 -0.55 8.46 8.78 1owiA1 SER 36 HA 0.08 0.18 0.51 -0.75 4.49 4.50 1owiA1 SER 36 HB2 0.10 0.03 0.16 -0.04 3.95 4.19 1owiA1 SER 36 HB3 0.06 0.13 -0.10 -0.04 3.93 3.98 1owiA1 PRO 37 HA 0.05 0.11 0.40 -0.51 4.44 4.49 1owiA1 PRO 37 HB2 0.08 -0.02 0.11 -0.04 2.28 2.41 1owiA1 PRO 37 HB3 0.07 0.18 0.16 -0.04 2.02 2.39 1owiA1 PRO 37 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 1owiA1 PRO 37 HG3 0.06 0.09 0.10 -0.04 2.03 2.24 1owiA1 PRO 37 HD2 0.09 0.09 0.20 -0.04 3.68 4.01 1owiA1 PRO 37 HD3 0.07 0.16 0.22 -0.04 3.65 4.06 1owiA1 CYS 38 H 0.17 0.04 -0.32 -0.55 8.50 7.84 1owiA1 CYS 38 HA -0.06 0.18 0.96 -0.75 4.58 4.90 1owiA1 CYS 38 HB2 0.20 0.00 0.03 -0.04 2.97 3.16 1owiA1 CYS 38 HB3 -0.21 0.06 0.16 -0.04 2.97 2.94 1owiA1 TRP 39 H 0.22 0.30 -0.05 -0.55 7.97 7.90 1owiA1 TRP 39 HA -0.05 0.33 1.30 -0.75 4.62 5.44 1owiA1 TRP 39 HB2 -0.02 -0.11 0.03 -0.04 3.23 3.09 1owiA1 TRP 39 HB3 -0.03 0.07 -0.05 -0.04 3.23 3.18 1owiA1 TRP 39 HD1 -0.02 -0.18 -0.18 -0.04 7.22 6.80 1owiA1 TRP 39 HE1 -0.03 0.03 -0.05 -0.04 10.20 10.11 1owiA1 TRP 39 HE3 -0.06 -0.03 -0.09 -0.04 7.59 7.38 1owiA1 TRP 39 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.36 1owiA1 TRP 39 HZ3 -0.09 -0.06 -0.10 -0.04 7.13 6.83 1owiA1 TRP 39 HH2 -0.07 -0.00 -0.01 -0.04 7.19 7.07 1owiA1 VAL 40 H 0.10 0.50 0.35 -0.55 8.24 8.64 1owiA1 VAL 40 HA 0.07 0.24 1.03 -0.75 4.13 4.73 1owiA1 VAL 40 HB -0.06 0.02 0.04 -0.04 2.12 2.08 1owiA1 VAL 40 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 1owiA1 VAL 40 HG23 -0.10 -0.00 -0.27 -0.04 0.95 0.54 1owiA1 ILE 41 H 0.09 0.50 0.39 -0.55 8.25 8.67 1owiA1 ILE 41 HA 0.13 0.25 1.14 -0.75 4.18 4.95 1owiA1 ILE 41 HB 0.13 -0.04 -0.04 -0.04 1.89 1.89 1owiA1 ILE 41 HG12 0.10 0.03 -0.06 -0.04 1.49 1.52 1owiA1 ILE 41 HG13 0.19 0.19 0.13 -0.04 1.21 1.68 1owiA1 ILE 41 HG23 0.09 0.04 0.12 -0.04 0.93 1.13 1owiA1 ILE 41 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.89 1owiA1 SER 42 H 0.10 0.32 0.08 -0.55 8.46 8.40 1owiA1 SER 42 HA 0.09 0.34 1.01 -0.75 4.49 5.17 1owiA1 SER 42 HB2 0.11 -0.02 -0.14 -0.04 3.95 3.86 1owiA1 SER 42 HB3 0.28 -0.02 -0.02 -0.04 3.93 4.13 1owiA1 ALA 43 H 0.07 0.28 0.17 -0.55 8.40 8.38 1owiA1 ALA 43 HA 0.01 0.25 0.65 -0.75 4.34 4.50 1owiA1 ALA 43 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1owiA1 THR 44 H -0.05 0.12 -0.15 -0.55 8.28 7.65 1owiA1 THR 44 HA 0.07 0.16 0.37 -0.75 4.39 4.23 1owiA1 THR 44 HB -0.45 0.04 0.09 -0.04 4.32 3.97 1owiA1 THR 44 HG23 -0.40 0.02 -0.00 -0.04 1.22 0.80 1owiA1 HIS 45 H -0.13 0.11 -0.28 -0.55 8.41 7.57 1owiA1 HIS 45 HA -0.29 0.12 0.51 -0.75 4.63 4.22 1owiA1 HIS 45 HB2 -0.19 0.07 0.09 -0.04 3.26 3.18 1owiA1 HIS 45 HB3 -0.20 -0.03 0.02 -0.04 3.20 2.95 1owiA1 HIS 45 HD2 -0.11 0.01 -0.10 -0.04 6.97 6.73 1owiA1 HIS 45 HE1 -0.03 0.06 0.09 -0.04 7.75 7.82 1owiA1 CYS 46 H -0.67 0.24 -0.60 -0.55 8.50 6.93 1owiA1 CYS 46 HA -0.51 0.19 0.61 -0.75 4.58 4.11 1owiA1 CYS 46 HB2 -1.69 0.11 -0.04 -0.04 2.97 1.30 1owiA1 CYS 46 HB3 -1.11 0.03 -0.02 -0.04 2.97 1.84 1owiA1 PHE 47 H -0.32 0.07 -0.29 -0.55 8.34 7.26 1owiA1 PHE 47 HA 0.04 0.27 0.79 -0.75 4.62 4.96 1owiA1 PHE 47 HB2 -0.15 0.00 -0.15 -0.04 3.15 2.82 1owiA1 PHE 47 HB3 -0.18 0.08 -0.15 -0.04 3.06 2.76 1owiA1 PHE 47 HD2 -0.64 0.03 -0.14 -0.04 7.28 6.48 1owiA1 PHE 47 HE2 -0.33 -0.02 -0.14 -0.04 7.38 6.85 1owiA1 PHE 47 HZ -0.21 0.02 -0.16 -0.04 7.32 6.94 1owiA1 ILE 48 H -0.06 0.31 0.12 -0.55 8.25 8.07 1owiA1 ILE 48 HA 0.01 0.04 0.28 -0.75 4.18 3.77 1owiA1 ILE 48 HB -0.23 0.12 0.09 -0.04 1.89 1.83 1owiA1 ILE 48 HG12 0.10 -0.02 -0.09 -0.04 1.49 1.44 1owiA1 ILE 48 HG13 0.04 0.03 -0.11 -0.04 1.21 1.12 1owiA1 ILE 48 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1owiA1 ILE 48 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.80 1owiA1 ASP 49 H 0.07 0.06 -0.46 -0.55 8.40 7.52 1owiA1 ASP 49 HA -0.08 0.11 0.54 -0.75 4.63 4.45 1owiA1 ASP 49 HB2 0.13 0.03 -0.10 -0.04 2.71 2.74 1owiA1 ASP 49 HB3 -0.18 0.00 0.03 -0.04 2.70 2.51 1owiA1 TYR 50 H 0.24 0.44 -0.39 -0.55 8.29 8.03 1owiA1 TYR 50 HA 0.07 0.12 0.75 -0.75 4.56 4.74 1owiA1 TYR 50 HB2 0.24 0.04 0.11 -0.04 3.06 3.40 1owiA1 TYR 50 HB3 0.03 -0.05 0.13 -0.04 2.98 3.05 1owiA1 TYR 50 HD2 0.03 -0.05 -0.14 -0.04 7.15 6.95 1owiA1 TYR 50 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 1owiA1 PRO 51 HA 0.16 0.08 0.32 -0.51 4.44 4.49 1owiA1 PRO 51 HB2 0.05 -0.04 0.05 -0.04 2.28 2.31 1owiA1 PRO 51 HB3 0.06 0.05 0.04 -0.04 2.02 2.14 1owiA1 PRO 51 HG2 0.04 -0.04 -0.07 -0.04 2.03 1.92 1owiA1 PRO 51 HG3 0.02 0.03 -0.00 -0.04 2.03 2.04 1owiA1 PRO 51 HD2 -0.02 0.16 -0.22 -0.04 3.68 3.56 1owiA1 PRO 51 HD3 0.03 0.39 -0.22 -0.04 3.65 3.82 1owiA1 LYS 52 H 0.15 0.11 -0.63 -0.55 8.42 7.49 1owiA1 LYS 52 HA 0.06 0.07 0.61 -0.75 4.32 4.30 1owiA1 LYS 52 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 1owiA1 LYS 52 HB3 0.01 -0.09 0.02 -0.04 1.79 1.68 1owiA1 LYS 52 HG2 0.03 0.01 -0.00 -0.04 1.46 1.45 1owiA1 LYS 52 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 1owiA1 LYS 52 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1owiA1 LYS 52 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1owiA1 LYS 52 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1owiA1 LYS 52 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1owiA1 LYS 53 H 0.06 0.24 0.24 -0.55 8.42 8.41 1owiA1 LYS 53 HA 0.21 0.06 0.28 -0.75 4.32 4.12 1owiA1 LYS 53 HB2 0.00 0.19 0.03 -0.04 1.87 2.05 1owiA1 LYS 53 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1owiA1 LYS 53 HG2 0.01 -0.11 0.12 -0.04 1.46 1.44 1owiA1 LYS 53 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.32 1owiA1 LYS 53 HD2 -0.04 0.39 -0.04 -0.04 1.69 1.96 1owiA1 LYS 53 HD3 -0.02 -0.11 0.05 -0.04 1.68 1.55 1owiA1 LYS 53 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.88 1owiA1 LYS 53 HE3 -0.03 0.13 0.10 -0.04 2.99 3.14 1owiA1 GLU 54 H 0.01 0.02 -0.23 -0.55 8.60 7.85 1owiA1 GLU 54 HA -0.01 0.09 0.37 -0.75 4.29 3.98 1owiA1 GLU 54 HB2 -0.02 -0.07 0.03 -0.04 2.09 1.99 1owiA1 GLU 54 HB3 -0.03 0.02 -0.08 -0.04 1.99 1.86 1owiA1 GLU 54 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1owiA1 GLU 54 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1owiA1 ASP 55 H -0.11 0.38 -0.29 -0.55 8.40 7.83 1owiA1 ASP 55 HA -0.16 0.01 0.43 -0.75 4.63 4.15 1owiA1 ASP 55 HB2 -0.68 0.10 0.05 -0.04 2.71 2.14 1owiA1 ASP 55 HB3 -0.38 0.07 0.11 -0.04 2.70 2.46 1owiA1 TYR 56 H -0.09 0.33 -0.20 -0.55 8.29 7.78 1owiA1 TYR 56 HA 0.01 0.18 0.90 -0.75 4.56 4.89 1owiA1 TYR 56 HB2 -0.04 0.02 0.09 -0.04 3.06 3.09 1owiA1 TYR 56 HB3 0.00 0.01 -0.00 -0.04 2.98 2.94 1owiA1 TYR 56 HD2 0.03 0.06 -0.08 -0.04 7.15 7.12 1owiA1 TYR 56 HE2 0.09 0.08 -0.10 -0.04 6.85 6.88 1owiA1 ILE 57 H 0.19 0.74 0.43 -0.55 8.25 9.06 1owiA1 ILE 57 HA 0.00 0.25 0.88 -0.75 4.18 4.56 1owiA1 ILE 57 HB 0.15 -0.11 0.00 -0.04 1.89 1.89 1owiA1 ILE 57 HG12 -0.02 0.07 -0.08 -0.04 1.49 1.42 1owiA1 ILE 57 HG13 0.02 0.05 -0.28 -0.04 1.21 0.95 1owiA1 ILE 57 HG23 -0.18 0.00 -0.02 -0.04 0.93 0.69 1owiA1 ILE 57 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.73 1owiA1 VAL 58 H -0.07 0.39 0.20 -0.55 8.24 8.21 1owiA1 VAL 58 HA 0.16 0.37 0.97 -0.75 4.13 4.87 1owiA1 VAL 58 HB -0.02 -0.09 -0.16 -0.04 2.12 1.82 1owiA1 VAL 58 HG13 -0.05 -0.00 -0.29 -0.04 0.97 0.58 1owiA1 VAL 58 HG23 0.00 -0.00 -0.42 -0.04 0.95 0.49 1owiA1 TYR 59 H 0.32 0.51 0.33 -0.55 8.29 8.91 1owiA1 TYR 59 HA 0.18 0.38 1.24 -0.75 4.56 5.61 1owiA1 TYR 59 HB2 0.20 -0.03 0.11 -0.04 3.06 3.30 1owiA1 TYR 59 HB3 0.13 -0.03 0.08 -0.04 2.98 3.12 1owiA1 TYR 59 HD2 0.11 0.05 -0.11 -0.04 7.15 7.16 1owiA1 TYR 59 HE2 -0.19 -0.01 -0.11 -0.04 6.85 6.50 1owiA1 LEU 60 H 0.27 0.38 0.34 -0.55 8.37 8.81 1owiA1 LEU 60 HA 0.08 0.28 0.86 -0.75 4.35 4.82 1owiA1 LEU 60 HB2 0.11 -0.03 0.05 -0.04 1.64 1.73 1owiA1 LEU 60 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 1owiA1 LEU 60 HG -0.22 -0.06 -0.39 -0.04 1.64 0.92 1owiA1 LEU 60 HD13 -0.22 0.01 -0.15 -0.04 0.93 0.53 1owiA1 LEU 60 HD23 -0.06 0.07 -0.14 -0.04 0.89 0.72 1owiA1 GLY 61 H 0.09 0.32 0.19 -0.55 8.43 8.48 1owiA1 GLY 61 HA2 0.06 0.14 0.31 -0.51 4.01 4.01 1owiA1 GLY 61 HA3 0.09 0.10 0.34 -0.51 4.01 4.03 1owiA1 ARG 62 H 0.18 0.15 -0.26 -0.55 8.46 7.97 1owiA1 ARG 62 HA 0.08 0.00 0.74 -0.75 4.34 4.41 1owiA1 ARG 62 HB2 0.13 -0.02 -0.06 -0.04 1.90 1.91 1owiA1 ARG 62 HB3 0.24 0.05 0.00 -0.04 1.80 2.05 1owiA1 ARG 62 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1owiA1 ARG 62 HG3 -0.12 -0.10 0.11 -0.04 1.67 1.52 1owiA1 ARG 62 HD2 -0.71 -0.07 -0.02 -0.04 3.22 2.37 1owiA1 ARG 62 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.21 1owiA1 SER 63 H 0.08 0.06 0.18 -0.55 8.46 8.23 1owiA1 SER 63 HA 0.15 0.20 0.87 -0.75 4.49 4.96 1owiA1 SER 63 HB2 0.04 0.01 0.11 -0.04 3.95 4.08 1owiA1 SER 63 HB3 0.05 0.06 0.15 -0.04 3.93 4.15 1owiA1 ARG 64 H 0.06 0.03 0.08 -0.55 8.46 8.08 1owiA1 ARG 64 HA 0.05 0.32 1.02 -0.75 4.34 4.98 1owiA1 ARG 64 HB2 -0.04 -0.11 -0.01 -0.04 1.90 1.70 1owiA1 ARG 64 HB3 -0.05 0.09 0.17 -0.04 1.80 1.96 1owiA1 ARG 64 HG2 0.01 0.13 -0.13 -0.04 1.67 1.63 1owiA1 ARG 64 HG3 0.01 -0.17 -0.17 -0.04 1.67 1.31 1owiA1 ARG 64 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1owiA1 ARG 64 HD3 -0.03 -0.04 -0.07 -0.04 3.22 3.04 1owiA1 LEU 65 H -0.18 0.45 0.22 -0.55 8.37 8.31 1owiA1 LEU 65 HA -0.36 0.13 0.48 -0.75 4.35 3.85 1owiA1 LEU 65 HB2 -0.39 0.15 0.09 -0.04 1.64 1.46 1owiA1 LEU 65 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.42 1owiA1 LEU 65 HG -0.07 -0.06 0.00 -0.04 1.64 1.47 1owiA1 LEU 65 HD13 -1.02 0.02 -0.08 -0.04 0.93 -0.19 1owiA1 LEU 65 HD23 -0.09 0.05 -0.07 -0.04 0.89 0.75 1owiA1 ASN 66 H -0.08 0.05 -0.05 -0.55 8.53 7.90 1owiA1 ASN 66 HA -0.07 0.28 0.83 -0.75 4.76 5.05 1owiA1 ASN 66 HB2 -0.04 -0.04 0.12 -0.04 2.88 2.87 1owiA1 ASN 66 HB3 -0.03 0.00 0.18 -0.04 2.79 2.89 1owiA1 ASN 66 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1owiA1 ASN 66 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1owiA1 SER 67 H -0.09 0.34 -0.23 -0.55 8.46 7.93 1owiA1 SER 67 HA -0.05 0.18 0.72 -0.75 4.49 4.58 1owiA1 SER 67 HB2 -0.04 -0.09 -0.09 -0.04 3.95 3.69 1owiA1 SER 67 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.87 1owiA1 ASN 68 H -0.03 0.20 0.06 -0.55 8.53 8.20 1owiA1 ASN 68 HA -0.06 0.17 0.86 -0.75 4.76 4.97 1owiA1 ASN 68 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.96 1owiA1 ASN 68 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 1owiA1 ASN 68 HD21 0.03 0.03 -0.08 -0.04 7.03 6.97 1owiA1 ASN 68 HD22 0.04 0.00 -0.06 -0.04 7.74 7.69 1owiA1 THR 69 H -0.01 0.19 0.10 -0.55 8.28 8.01 1owiA1 THR 69 HA 0.01 0.03 0.50 -0.75 4.39 4.17 1owiA1 THR 69 HB 0.05 0.23 0.26 -0.04 4.32 4.81 1owiA1 THR 69 HG23 0.03 0.05 -0.03 -0.04 1.22 1.22 1owiA1 GLN 70 H 0.01 0.10 0.20 -0.55 8.47 8.24 1owiA1 GLN 70 HA 0.02 0.01 0.45 -0.75 4.36 4.09 1owiA1 GLN 70 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1owiA1 GLN 70 HB3 0.01 0.02 0.16 -0.04 2.02 2.18 1owiA1 GLN 70 HG2 0.01 0.02 0.09 -0.04 2.40 2.48 1owiA1 GLN 70 HG3 0.01 -0.09 0.19 -0.04 2.39 2.46 1owiA1 GLN 70 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1owiA1 GLN 70 HE22 0.01 -0.05 0.06 -0.04 7.69 7.67 1owiA1 GLY 71 H 0.03 0.13 0.26 -0.55 8.43 8.30 1owiA1 GLY 71 HA2 0.04 -0.03 0.36 -0.51 4.01 3.86 1owiA1 GLY 71 HA3 0.04 0.13 0.86 -0.51 4.01 4.53 1owiA1 GLU 72 H 0.06 0.50 0.08 -0.55 8.60 8.69 1owiA1 GLU 72 HA 0.13 0.24 0.45 -0.75 4.29 4.35 1owiA1 GLU 72 HB2 0.22 -0.07 0.05 -0.04 2.09 2.26 1owiA1 GLU 72 HB3 0.10 0.01 -0.06 -0.04 1.99 2.00 1owiA1 GLU 72 HG2 0.06 0.36 0.06 -0.04 2.34 2.78 1owiA1 GLU 72 HG3 0.11 -0.06 -0.20 -0.04 2.34 2.15 1owiA1 MET 73 H 0.24 0.32 0.28 -0.55 8.47 8.77 1owiA1 MET 73 HA 0.05 0.08 0.68 -0.75 4.52 4.58 1owiA1 MET 73 HB2 0.51 -0.05 0.07 -0.04 2.15 2.64 1owiA1 MET 73 HB3 -0.01 0.00 -0.01 -0.04 2.03 1.97 1owiA1 MET 73 HG2 0.06 0.05 0.00 -0.04 2.63 2.70 1owiA1 MET 73 HG3 0.15 0.11 -0.33 -0.04 2.56 2.45 1owiA1 MET 73 HE3 0.09 0.11 0.06 -0.04 2.10 2.32 1owiA1 LYS 74 H -0.09 0.14 0.15 -0.55 8.42 8.07 1owiA1 LYS 74 HA -0.39 0.19 0.89 -0.75 4.32 4.26 1owiA1 LYS 74 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.77 1owiA1 LYS 74 HB3 -0.14 -0.06 0.18 -0.04 1.79 1.74 1owiA1 LYS 74 HG2 -0.27 0.12 -0.12 -0.04 1.46 1.16 1owiA1 LYS 74 HG3 -0.68 0.01 0.01 -0.04 1.46 0.76 1owiA1 LYS 74 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1owiA1 LYS 74 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.50 1owiA1 LYS 74 HE2 -0.10 0.06 -0.04 -0.04 2.99 2.88 1owiA1 LYS 74 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 1owiA1 PHE 75 H 0.01 0.69 0.38 -0.55 8.34 8.86 1owiA1 PHE 75 HA -0.11 0.17 1.05 -0.75 4.62 4.98 1owiA1 PHE 75 HB2 -0.10 0.07 -0.03 -0.04 3.15 3.05 1owiA1 PHE 75 HB3 -0.09 -0.10 0.05 -0.04 3.06 2.88 1owiA1 PHE 75 HD2 -0.07 0.02 -0.30 -0.04 7.28 6.89 1owiA1 PHE 75 HE2 -0.02 -0.04 -0.40 -0.04 7.38 6.88 1owiA1 PHE 75 HZ -0.00 -0.09 -0.15 -0.04 7.32 7.04 1owiA1 GLU 76 H 0.10 0.50 0.35 -0.55 8.60 8.99 1owiA1 GLU 76 HA 0.00 0.25 0.84 -0.75 4.29 4.62 1owiA1 GLU 76 HB2 -0.03 0.08 0.01 -0.04 2.09 2.11 1owiA1 GLU 76 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.93 1owiA1 GLU 76 HG2 -0.04 0.14 -0.02 -0.04 2.34 2.37 1owiA1 GLU 76 HG3 -0.06 -0.10 -0.24 -0.04 2.34 1.89 1owiA1 VAL 77 H -0.00 0.33 0.03 -0.55 8.24 8.04 1owiA1 VAL 77 HA -0.10 0.14 0.60 -0.75 4.13 4.02 1owiA1 VAL 77 HB -0.01 0.11 0.12 -0.04 2.12 2.31 1owiA1 VAL 77 HG13 -0.16 -0.04 -0.28 -0.04 0.97 0.45 1owiA1 VAL 77 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.65 1owiA1 GLU 78 H -0.13 0.35 0.22 -0.55 8.60 8.49 1owiA1 GLU 78 HA -0.08 -0.02 0.29 -0.75 4.29 3.73 1owiA1 GLU 78 HB2 -0.11 0.00 -0.08 -0.04 2.09 1.86 1owiA1 GLU 78 HB3 -0.22 0.05 -0.02 -0.04 1.99 1.76 1owiA1 GLU 78 HG2 -0.12 -0.03 -0.27 -0.04 2.34 1.88 1owiA1 GLU 78 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.16 1owiA1 ASN 79 H -0.26 0.33 0.05 -0.55 8.53 8.10 1owiA1 ASN 79 HA -0.09 0.16 0.88 -0.75 4.76 4.95 1owiA1 ASN 79 HB2 -0.17 0.02 -0.12 -0.04 2.88 2.56 1owiA1 ASN 79 HB3 -0.31 -0.09 0.08 -0.04 2.79 2.42 1owiA1 ASN 79 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.00 1owiA1 ASN 79 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66 1owiA1 LEU 80 H -0.06 0.23 0.13 -0.55 8.37 8.12 1owiA1 LEU 80 HA -0.15 0.26 1.05 -0.75 4.35 4.76 1owiA1 LEU 80 HB2 -0.12 0.02 -0.03 -0.04 1.64 1.47 1owiA1 LEU 80 HB3 -0.05 -0.01 0.18 -0.04 1.64 1.72 1owiA1 LEU 80 HG -0.11 -0.06 -0.27 -0.04 1.64 1.16 1owiA1 LEU 80 HD13 -0.53 0.02 -0.09 -0.04 0.93 0.29 1owiA1 LEU 80 HD23 -0.05 0.04 -0.14 -0.04 0.89 0.70 1owiA1 ILE 81 H -0.02 0.71 0.28 -0.55 8.25 8.66 1owiA1 ILE 81 HA 0.01 0.16 1.01 -0.75 4.18 4.61 1owiA1 ILE 81 HB 0.06 -0.04 0.14 -0.04 1.89 2.01 1owiA1 ILE 81 HG12 0.04 0.04 -0.15 -0.04 1.49 1.38 1owiA1 ILE 81 HG13 0.07 -0.11 -0.44 -0.04 1.21 0.68 1owiA1 ILE 81 HG23 -0.17 0.00 -0.12 -0.04 0.93 0.60 1owiA1 ILE 81 HD13 0.25 0.01 -0.05 -0.04 0.88 1.05 1owiA1 LEU 82 H 0.05 0.24 0.15 -0.55 8.37 8.26 1owiA1 LEU 82 HA 0.11 0.08 0.91 -0.75 4.35 4.69 1owiA1 LEU 82 HB2 0.05 0.04 0.03 -0.04 1.64 1.71 1owiA1 LEU 82 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 1owiA1 LEU 82 HG 0.01 0.04 -0.14 -0.04 1.64 1.52 1owiA1 LEU 82 HD13 0.02 0.02 -0.11 -0.04 0.93 0.81 1owiA1 LEU 82 HD23 0.00 0.00 -0.31 -0.04 0.89 0.54 1owiA1 HIS 83 H 0.15 0.26 0.27 -0.55 8.41 8.54 1owiA1 HIS 83 HA 0.28 0.01 0.43 -0.75 4.63 4.60 1owiA1 HIS 83 HB2 -0.45 0.24 0.32 -0.04 3.26 3.33 1owiA1 HIS 83 HB3 -0.05 0.02 0.30 -0.04 3.20 3.42 1owiA1 HIS 83 HD2 0.04 -0.16 -0.17 -0.04 6.97 6.63 1owiA1 HIS 83 HE1 -0.33 0.00 -0.01 -0.04 7.75 7.37 1owiA1 LYS 84 H -0.07 0.13 0.24 -0.55 8.42 8.17 1owiA1 LYS 84 HA 0.08 0.16 0.46 -0.75 4.32 4.26 1owiA1 LYS 84 HB2 0.05 0.01 0.21 -0.04 1.87 2.10 1owiA1 LYS 84 HB3 0.06 0.06 0.18 -0.04 1.79 2.05 1owiA1 LYS 84 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.35 1owiA1 LYS 84 HG3 0.08 0.01 0.04 -0.04 1.46 1.55 1owiA1 LYS 84 HD2 -0.14 -0.15 0.15 -0.04 1.69 1.51 1owiA1 LYS 84 HD3 0.22 0.01 0.02 -0.04 1.68 1.89 1owiA1 LYS 84 HE2 0.08 0.11 0.14 -0.04 2.99 3.28 1owiA1 LYS 84 HE3 0.13 0.01 0.02 -0.04 2.99 3.10 1owiA1 ASP 85 H 0.19 0.01 -0.63 -0.55 8.40 7.42 1owiA1 ASP 85 HA 0.13 0.25 0.84 -0.75 4.63 5.09 1owiA1 ASP 85 HB2 0.39 -0.06 -0.03 -0.04 2.71 2.96 1owiA1 ASP 85 HB3 0.17 -0.02 0.11 -0.04 2.70 2.93 1owiA1 TYR 86 H 0.32 0.33 -0.04 -0.55 8.29 8.35 1owiA1 TYR 86 HA 0.11 0.11 0.45 -0.75 4.56 4.47 1owiA1 TYR 86 HB2 0.07 0.09 0.19 -0.04 3.06 3.36 1owiA1 TYR 86 HB3 0.09 0.07 0.13 -0.04 2.98 3.22 1owiA1 TYR 86 HD2 0.04 0.05 -0.32 -0.04 7.15 6.88 1owiA1 TYR 86 HE2 0.02 -0.06 -0.16 -0.04 6.85 6.62 1owiA1 SER 87 H -0.62 0.34 0.29 -0.55 8.46 7.92 1owiA1 SER 87 HA -0.22 0.14 0.55 -0.75 4.49 4.21 1owiA1 SER 87 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 1owiA1 SER 87 HB3 -0.04 0.16 -0.21 -0.04 3.93 3.80 1owiA1 ALA 88 H -0.12 0.23 0.08 -0.55 8.40 8.04 1owiA1 ALA 88 HA -0.30 0.14 1.11 -0.75 4.34 4.54 1owiA1 ALA 88 HB3 0.08 0.02 -0.01 -0.04 1.41 1.47 1owiA1 ASP 89 H -0.38 0.40 0.11 -0.55 8.40 7.99 1owiA1 ASP 89 HA -0.13 0.13 0.56 -0.75 4.63 4.43 1owiA1 ASP 89 HB2 -0.29 0.01 0.11 -0.04 2.71 2.50 1owiA1 ASP 89 HB3 -0.16 -0.19 0.22 -0.04 2.70 2.53 1owiA1 THR 90 H -0.17 0.08 0.12 -0.55 8.28 7.76 1owiA1 THR 90 HA -0.14 0.12 0.35 -0.75 4.39 3.97 1owiA1 THR 90 HB -0.14 -0.08 0.10 -0.04 4.32 4.16 1owiA1 THR 90 HG23 -0.08 0.02 -0.09 -0.04 1.22 1.03 1owiA1 LEU 91 H -0.43 -0.15 -0.14 -0.55 8.37 7.11 1owiA1 LEU 91 HA -0.36 0.28 0.85 -0.75 4.35 4.37 1owiA1 LEU 91 HB2 -0.46 -0.09 0.02 -0.04 1.64 1.07 1owiA1 LEU 91 HB3 -0.31 -0.00 -0.11 -0.04 1.64 1.17 1owiA1 LEU 91 HG -0.09 -0.08 -0.29 -0.04 1.64 1.14 1owiA1 LEU 91 HD13 0.18 0.00 -0.06 -0.04 0.93 1.01 1owiA1 LEU 91 HD23 0.01 0.07 -0.03 -0.04 0.89 0.90 1owiA1 ALA 92 H -0.93 -0.06 0.03 -0.55 8.40 6.89 1owiA1 ALA 92 HA -3.17 0.07 0.37 -0.75 4.34 0.86 1owiA1 ALA 92 HB3 -0.74 0.01 0.01 -0.04 1.41 0.65 1owiA1 HIS 93 H -0.95 0.17 0.13 -0.55 8.41 7.22 1owiA1 HIS 93 HA -0.52 0.20 0.97 -0.75 4.63 4.53 1owiA1 HIS 93 HB2 -0.01 -0.06 0.07 -0.04 3.26 3.22 1owiA1 HIS 93 HB3 0.00 -0.04 -0.03 -0.04 3.20 3.08 1owiA1 HIS 93 HD2 -0.14 0.03 -0.08 -0.04 6.97 6.74 1owiA1 HIS 93 HE1 -0.07 0.02 -0.07 -0.04 7.75 7.59 1owiA1 HIS 94 H -0.40 0.77 0.30 -0.55 8.41 8.54 1owiA1 HIS 94 HA -0.01 0.07 0.80 -0.75 4.63 4.74 1owiA1 HIS 94 HB2 -0.18 -0.02 0.16 -0.04 3.26 3.18 1owiA1 HIS 94 HB3 -0.05 0.03 0.02 -0.04 3.20 3.15 1owiA1 HIS 94 HD2 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1owiA1 HIS 94 HE1 -0.18 -0.03 -0.08 -0.04 7.75 7.41 1owiA1 ASN 95 H 0.12 0.16 0.16 -0.55 8.53 8.43 1owiA1 ASN 95 HA -0.21 0.04 0.30 -0.75 4.76 4.15 1owiA1 ASN 95 HB2 0.02 0.12 -0.23 -0.04 2.88 2.76 1owiA1 ASN 95 HB3 -0.98 -0.03 0.14 -0.04 2.79 1.88 1owiA1 ASN 95 HD21 0.11 0.01 -0.08 -0.04 7.03 7.03 1owiA1 ASN 95 HD22 0.12 0.25 -0.31 -0.04 7.74 7.76 1owiA1 ASP 96 H 0.01 0.15 -0.28 -0.55 8.40 7.73 1owiA1 ASP 96 HA 0.21 0.03 0.50 -0.75 4.63 4.61 1owiA1 ASP 96 HB2 0.21 0.08 -0.19 -0.04 2.71 2.77 1owiA1 ASP 96 HB3 0.13 0.03 0.14 -0.04 2.70 2.96 1owiA1 ILE 97 H -0.23 0.57 0.07 -0.55 8.25 8.11 1owiA1 ILE 97 HA -0.12 0.39 0.91 -0.75 4.18 4.60 1owiA1 ILE 97 HB -0.59 -0.02 -0.18 -0.04 1.89 1.06 1owiA1 ILE 97 HG12 -0.05 0.03 -0.28 -0.04 1.49 1.16 1owiA1 ILE 97 HG13 -0.06 0.13 0.06 -0.04 1.21 1.30 1owiA1 ILE 97 HG23 -1.50 -0.03 -0.09 -0.04 0.93 -0.73 1owiA1 ILE 97 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 1owiA1 ALA 98 H 0.06 0.56 0.01 -0.55 8.40 8.50 1owiA1 ALA 98 HA 0.29 0.23 0.92 -0.75 4.34 5.02 1owiA1 ALA 98 HB3 0.07 -0.02 -0.21 -0.04 1.41 1.21 1owiA1 LEU 99 H 0.13 0.60 0.33 -0.55 8.37 8.89 1owiA1 LEU 99 HA 0.18 0.26 1.10 -0.75 4.35 5.14 1owiA1 LEU 99 HB2 0.23 -0.04 0.11 -0.04 1.64 1.90 1owiA1 LEU 99 HB3 0.65 0.04 -0.01 -0.04 1.64 2.28 1owiA1 LEU 99 HG 0.21 -0.09 -0.33 -0.04 1.64 1.40 1owiA1 LEU 99 HD13 -0.44 0.01 -0.07 -0.04 0.93 0.39 1owiA1 LEU 99 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 1owiA1 LEU 100 H 0.06 0.63 0.29 -0.55 8.37 8.81 1owiA1 LEU 100 HA -0.20 0.39 1.12 -0.75 4.35 4.90 1owiA1 LEU 100 HB2 -0.17 -0.08 0.05 -0.04 1.64 1.40 1owiA1 LEU 100 HB3 -0.22 0.05 -0.12 -0.04 1.64 1.31 1owiA1 LEU 100 HG -0.49 0.05 -0.17 -0.04 1.64 0.99 1owiA1 LEU 100 HD13 -0.34 -0.05 -0.34 -0.04 0.93 0.17 1owiA1 LEU 100 HD23 -0.41 0.01 -0.18 -0.04 0.89 0.27 1owiA1 LYS 101 H -0.49 0.58 0.27 -0.55 8.42 8.23 1owiA1 LYS 101 HA -1.15 0.26 0.86 -0.75 4.32 3.54 1owiA1 LYS 101 HB2 -1.68 0.01 0.14 -0.04 1.87 0.30 1owiA1 LYS 101 HB3 -0.58 -0.24 0.26 -0.04 1.79 1.19 1owiA1 LYS 101 HG2 -0.49 0.11 -0.02 -0.04 1.46 1.03 1owiA1 LYS 101 HG3 -1.21 0.06 0.11 -0.04 1.46 0.37 1owiA1 LYS 101 HD2 -0.39 0.01 -0.00 -0.04 1.69 1.26 1owiA1 LYS 101 HD3 -0.28 -0.05 -0.04 -0.04 1.68 1.28 1owiA1 LYS 101 HE2 -0.13 0.03 -0.00 -0.04 2.99 2.85 1owiA1 LYS 101 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.87 1owiA1 ILE 102 H -0.36 0.44 0.29 -0.55 8.25 8.07 1owiA1 ILE 102 HA -0.11 0.21 0.78 -0.75 4.18 4.30 1owiA1 ILE 102 HB -0.06 -0.09 -0.01 -0.04 1.89 1.70 1owiA1 ILE 102 HG12 -0.23 0.11 -0.15 -0.04 1.49 1.17 1owiA1 ILE 102 HG13 -0.10 -0.03 -0.10 -0.04 1.21 0.94 1owiA1 ILE 102 HG23 -0.22 0.03 -0.22 -0.04 0.93 0.48 1owiA1 ILE 102 HD13 -0.60 0.02 -0.18 -0.04 0.88 0.08 1owiA1 ARG 103 H 0.19 0.20 0.28 -0.55 8.46 8.58 1owiA1 ARG 103 HA 0.09 0.20 0.49 -0.75 4.34 4.37 1owiA1 ARG 103 HB2 -0.05 0.14 -0.16 -0.04 1.90 1.79 1owiA1 ARG 103 HB3 -0.03 -0.06 -0.10 -0.04 1.80 1.57 1owiA1 ARG 103 HG2 -0.04 0.18 -0.21 -0.04 1.67 1.55 1owiA1 ARG 103 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1owiA1 ARG 103 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1owiA1 ARG 103 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1owiA1 SER 104 H -0.10 0.59 0.24 -0.55 8.46 8.64 1owiA1 SER 104 HA -0.35 0.21 0.74 -0.75 4.49 4.34 1owiA1 SER 104 HB2 -0.32 -0.03 0.21 -0.04 3.95 3.76 1owiA1 SER 104 HB3 -0.64 0.14 0.11 -0.04 3.93 3.51 1owiA1 LYS 105 H -0.16 0.21 0.19 -0.55 8.42 8.11 1owiA1 LYS 105 HA -0.07 0.14 0.34 -0.75 4.32 3.98 1owiA1 LYS 105 HB2 -0.09 -0.04 0.13 -0.04 1.87 1.83 1owiA1 LYS 105 HB3 -0.06 0.02 0.05 -0.04 1.79 1.77 1owiA1 LYS 105 HG2 -0.06 0.05 0.04 -0.04 1.46 1.44 1owiA1 LYS 105 HG3 -0.09 0.02 0.07 -0.04 1.46 1.42 1owiA1 LYS 105 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 1owiA1 LYS 105 HD3 -0.05 -0.00 0.02 -0.04 1.68 1.61 1owiA1 LYS 105 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.92 1owiA1 LYS 105 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.91 1owiA1 GLU 106 H -0.10 -0.02 -0.36 -0.55 8.60 7.56 1owiA1 GLU 106 HA -0.05 0.15 0.56 -0.75 4.29 4.20 1owiA1 GLU 106 HB2 -0.07 -0.07 0.05 -0.04 2.09 1.96 1owiA1 GLU 106 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 1owiA1 GLU 106 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 1owiA1 GLU 106 HG3 -0.04 0.05 0.01 -0.04 2.34 2.31 1owiA1 GLY 107 H -0.07 0.32 -0.22 -0.55 8.43 7.91 1owiA1 GLY 107 HA2 -0.04 0.08 0.26 -0.51 4.01 3.81 1owiA1 GLY 107 HA3 -0.03 0.17 0.80 -0.51 4.01 4.44 1owiA1 ARG 108 H -0.05 -0.07 -0.04 -0.55 8.46 7.75 1owiA1 ARG 108 HA 0.01 0.15 0.62 -0.75 4.34 4.37 1owiA1 ARG 108 HB2 -0.03 0.00 0.01 -0.04 1.90 1.85 1owiA1 ARG 108 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 1owiA1 ARG 108 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 1owiA1 ARG 108 HG3 -0.02 -0.04 -0.17 -0.04 1.67 1.40 1owiA1 ARG 108 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1owiA1 ARG 108 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.16 1owiA1 CYS 109 H 0.06 0.06 0.06 -0.55 8.50 8.13 1owiA1 CYS 109 HA 0.22 0.15 0.59 -0.75 4.58 4.79 1owiA1 CYS 109 HB2 0.07 -0.05 -0.01 -0.04 2.97 2.94 1owiA1 CYS 109 HB3 0.06 0.39 -0.09 -0.04 2.97 3.29 1owiA1 ALA 110 H 0.11 0.75 0.26 -0.55 8.40 8.96 1owiA1 ALA 110 HA 0.50 0.07 0.64 -0.75 4.34 4.80 1owiA1 ALA 110 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.30 1owiA1 GLN 111 H 0.19 0.15 0.08 -0.55 8.47 8.34 1owiA1 GLN 111 HA 0.07 0.16 0.79 -0.75 4.36 4.63 1owiA1 GLN 111 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 1owiA1 GLN 111 HB3 0.08 -0.03 0.17 -0.04 2.02 2.20 1owiA1 GLN 111 HG2 0.04 -0.07 0.00 -0.04 2.40 2.33 1owiA1 GLN 111 HG3 0.05 0.14 -0.15 -0.04 2.39 2.40 1owiA1 GLN 111 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.92 1owiA1 GLN 111 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 1owiA1 PRO 112 HA 0.07 0.51 0.54 -0.51 4.44 5.04 1owiA1 PRO 112 HB2 0.05 -0.07 0.07 -0.04 2.28 2.30 1owiA1 PRO 112 HB3 0.06 0.01 0.15 -0.04 2.02 2.21 1owiA1 PRO 112 HG2 0.06 -0.03 0.08 -0.04 2.03 2.09 1owiA1 PRO 112 HG3 0.06 0.05 0.01 -0.04 2.03 2.11 1owiA1 PRO 112 HD2 0.05 0.02 0.21 -0.04 3.68 3.92 1owiA1 PRO 112 HD3 0.07 0.44 0.30 -0.04 3.65 4.41 1owiA1 SER 113 H 0.06 0.45 0.28 -0.55 8.46 8.70 1owiA1 SER 113 HA 0.04 0.14 0.60 -0.75 4.49 4.51 1owiA1 SER 113 HB2 0.04 -0.11 0.20 -0.04 3.95 4.04 1owiA1 SER 113 HB3 0.05 0.27 -0.12 -0.04 3.93 4.09 1owiA1 ARG 114 H 0.03 0.19 0.15 -0.55 8.46 8.27 1owiA1 ARG 114 HA 0.03 0.11 0.38 -0.75 4.34 4.10 1owiA1 ARG 114 HB2 0.02 -0.00 0.14 -0.04 1.90 2.02 1owiA1 ARG 114 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1owiA1 ARG 114 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 1owiA1 ARG 114 HG3 0.02 0.02 0.10 -0.04 1.67 1.77 1owiA1 ARG 114 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1owiA1 ARG 114 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1owiA1 THR 115 H 0.03 -0.00 -0.48 -0.55 8.28 7.28 1owiA1 THR 115 HA -0.01 0.25 0.77 -0.75 4.39 4.64 1owiA1 THR 115 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1owiA1 THR 115 HG23 0.00 -0.03 -0.20 -0.04 1.22 0.95 1owiA1 ILE 116 H 0.04 0.26 -0.25 -0.55 8.25 7.75 1owiA1 ILE 116 HA 0.05 0.30 0.79 -0.75 4.18 4.56 1owiA1 ILE 116 HB 0.07 -0.04 0.10 -0.04 1.89 1.97 1owiA1 ILE 116 HG12 0.08 0.00 -0.28 -0.04 1.49 1.25 1owiA1 ILE 116 HG13 0.07 -0.18 -0.66 -0.04 1.21 0.40 1owiA1 ILE 116 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 1owiA1 ILE 116 HD13 0.12 0.03 -0.13 -0.04 0.88 0.87 1owiA1 GLN 117 H 0.09 0.47 0.06 -0.55 8.47 8.54 1owiA1 GLN 117 HA 0.11 0.11 0.83 -0.75 4.36 4.66 1owiA1 GLN 117 HB2 0.21 -0.04 -0.12 -0.04 2.15 2.15 1owiA1 GLN 117 HB3 0.18 -0.02 0.09 -0.04 2.02 2.23 1owiA1 GLN 117 HG2 0.08 0.04 -0.25 -0.04 2.40 2.22 1owiA1 GLN 117 HG3 0.11 0.00 -0.07 -0.04 2.39 2.39 1owiA1 GLN 117 HE21 0.06 -0.06 -0.11 -0.04 6.97 6.81 1owiA1 GLN 117 HE22 0.06 0.46 -0.06 -0.04 7.69 8.12 1owiA1 THR 118 H 0.14 0.10 0.10 -0.55 8.28 8.08 1owiA1 THR 118 HA 0.19 0.28 1.00 -0.75 4.39 5.11 1owiA1 THR 118 HB 0.06 0.21 0.01 -0.04 4.32 4.56 1owiA1 THR 118 HG23 0.08 -0.01 -0.32 -0.04 1.22 0.93 1owiA1 ILE 119 H 0.04 0.48 0.21 -0.55 8.25 8.44 1owiA1 ILE 119 HA -0.22 0.15 0.85 -0.75 4.18 4.21 1owiA1 ILE 119 HB -0.39 -0.00 -0.12 -0.04 1.89 1.34 1owiA1 ILE 119 HG12 -0.33 -0.03 -0.08 -0.04 1.49 1.01 1owiA1 ILE 119 HG13 0.06 -0.02 -0.02 -0.04 1.21 1.19 1owiA1 ILE 119 HG23 -1.41 -0.00 -0.16 -0.04 0.93 -0.68 1owiA1 ILE 119 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1owiA1 CYS 120 H -0.16 0.22 0.15 -0.55 8.50 8.16 1owiA1 CYS 120 HA -0.05 0.15 0.77 -0.75 4.58 4.70 1owiA1 LEU 121 H -0.03 0.11 0.18 -0.55 8.37 8.08 1owiA1 LEU 121 HA -0.02 0.12 0.53 -0.75 4.35 4.23 1owiA1 LEU 121 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.62 1owiA1 LEU 121 HB3 0.01 0.10 0.03 -0.04 1.64 1.74 1owiA1 LEU 121 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1owiA1 LEU 121 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1owiA1 LEU 121 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.89 1owiA1 PRO 122 HA -0.02 0.08 0.46 -0.51 4.44 4.45 1owiA1 PRO 122 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1owiA1 PRO 122 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1owiA1 PRO 122 HG2 0.01 -0.02 -0.16 -0.04 2.03 1.82 1owiA1 PRO 122 HG3 0.01 -0.14 0.03 -0.04 2.03 1.89 1owiA1 PRO 122 HD2 0.01 0.03 0.17 -0.04 3.68 3.84 1owiA1 PRO 122 HD3 -0.02 0.48 0.15 -0.04 3.65 4.22 1owiA1 SER 123 H -0.00 0.17 0.15 -0.55 8.46 8.23 1owiA1 SER 123 HA 0.00 0.13 0.75 -0.75 4.49 4.62 1owiA1 SER 123 HB2 0.03 -0.00 0.04 -0.04 3.95 3.97 1owiA1 SER 123 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 1owiA1 MET 124 H 0.02 0.10 0.11 -0.55 8.47 8.15 1owiA1 MET 124 HA -0.16 0.03 0.35 -0.75 4.52 3.99 1owiA1 MET 124 HB2 0.17 -0.01 0.08 -0.04 2.15 2.36 1owiA1 MET 124 HB3 0.08 0.01 -0.01 -0.04 2.03 2.06 1owiA1 MET 124 HG2 0.00 0.00 0.11 -0.04 2.63 2.71 1owiA1 MET 124 HG3 0.08 0.00 0.05 -0.04 2.56 2.65 1owiA1 MET 124 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1owiA1 TYR 125 H -0.43 0.08 0.11 -0.55 8.29 7.51 1owiA1 TYR 125 HA 0.01 -0.04 0.32 -0.75 4.56 4.09 1owiA1 TYR 125 HB2 0.00 0.14 0.05 -0.04 3.06 3.22 1owiA1 TYR 125 HB3 0.01 -0.03 0.16 -0.04 2.98 3.08 1owiA1 TYR 125 HD2 0.01 0.05 -0.23 -0.04 7.15 6.94 1owiA1 TYR 125 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1owiA1 ASN 126 H 0.01 0.15 -0.25 -0.55 8.53 7.90 1owiA1 ASN 126 HA 0.04 0.09 0.72 -0.75 4.76 4.86 1owiA1 ASN 126 HB2 0.06 0.20 -0.40 -0.04 2.88 2.69 1owiA1 ASN 126 HB3 0.02 -0.10 0.14 -0.04 2.79 2.81 1owiA1 ASN 126 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1owiA1 ASN 126 HD22 0.04 0.06 -0.07 -0.04 7.74 7.73 1owiA1 ASP 127 H 0.02 0.17 0.03 -0.55 8.40 8.08 1owiA1 ASP 127 HA -0.00 0.22 0.92 -0.75 4.63 5.00 1owiA1 ASP 127 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 1owiA1 ASP 127 HB3 0.01 0.09 0.02 -0.04 2.70 2.78 1owiA1 PRO 128 HA -0.02 -0.01 0.42 -0.51 4.44 4.32 1owiA1 PRO 128 HB2 -0.03 0.11 -0.00 -0.04 2.28 2.32 1owiA1 PRO 128 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1owiA1 PRO 128 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.96 1owiA1 PRO 128 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.96 1owiA1 PRO 128 HD2 -0.02 0.07 0.20 -0.04 3.68 3.88 1owiA1 PRO 128 HD3 -0.03 0.14 0.10 -0.04 3.65 3.83 1owiA1 GLN 129 H -0.05 0.05 0.16 -0.55 8.47 8.08 1owiA1 GLN 129 HA -0.03 0.07 0.51 -0.75 4.36 4.15 1owiA1 GLN 129 HB2 -0.30 0.01 0.13 -0.04 2.15 1.94 1owiA1 GLN 129 HB3 -0.11 0.02 0.14 -0.04 2.02 2.02 1owiA1 GLN 129 HG2 -0.09 -0.10 0.12 -0.04 2.40 2.30 1owiA1 GLN 129 HG3 -0.17 0.10 -0.13 -0.04 2.39 2.15 1owiA1 GLN 129 HE21 -0.12 -0.01 0.00 -0.04 6.97 6.81 1owiA1 GLN 129 HE22 -0.16 0.06 -0.03 -0.04 7.69 7.51 1owiA1 PHE 130 H -0.07 0.05 0.14 -0.55 8.34 7.90 1owiA1 PHE 130 HA 0.00 0.08 0.38 -0.75 4.62 4.32 1owiA1 PHE 130 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1owiA1 PHE 130 HB3 0.02 -0.04 0.06 -0.04 3.06 3.05 1owiA1 PHE 130 HD2 0.00 0.05 -0.13 -0.04 7.28 7.16 1owiA1 PHE 130 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 1owiA1 PHE 130 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 1owiA1 GLY 131 H 0.18 0.81 0.36 -0.55 8.43 9.24 1owiA1 GLY 131 HA2 0.10 0.02 0.38 -0.51 4.01 3.99 1owiA1 GLY 131 HA3 0.09 0.09 0.59 -0.51 4.01 4.28 1owiA1 THR 132 H 0.01 0.17 -0.20 -0.55 8.28 7.71 1owiA1 THR 132 HA -0.04 0.07 0.56 -0.75 4.39 4.23 1owiA1 THR 132 HB -0.02 0.01 0.04 -0.04 4.32 4.30 1owiA1 THR 132 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 1owiA1 SER 133 H -0.03 0.10 0.22 -0.55 8.46 8.21 1owiA1 SER 133 HA -0.03 0.31 0.86 -0.75 4.49 4.88 1owiA1 SER 133 HB2 -0.03 -0.06 0.16 -0.04 3.95 3.98 1owiA1 SER 133 HB3 -0.03 0.04 0.06 -0.04 3.93 3.97 1owiA1 CYS 134 H -0.05 0.63 0.39 -0.55 8.50 8.93 1owiA1 CYS 134 HA -0.04 0.12 0.81 -0.75 4.58 4.71 1owiA1 CYS 134 HB2 -0.10 -0.07 -0.19 -0.04 2.97 2.57 1owiA1 CYS 134 HB3 -0.09 0.15 -0.10 -0.04 2.97 2.89 1owiA1 GLU 135 H -0.04 0.61 0.31 -0.55 8.60 8.94 1owiA1 GLU 135 HA -0.03 0.19 1.24 -0.75 4.29 4.94 1owiA1 GLU 135 HB2 0.01 0.10 0.02 -0.04 2.09 2.18 1owiA1 GLU 135 HB3 0.00 -0.07 -0.10 -0.04 1.99 1.79 1owiA1 GLU 135 HG2 0.04 0.02 0.09 -0.04 2.34 2.46 1owiA1 GLU 135 HG3 0.09 -0.05 0.00 -0.04 2.34 2.34 1owiA1 ILE 136 H -0.03 0.44 0.32 -0.55 8.25 8.43 1owiA1 ILE 136 HA 0.00 0.41 1.01 -0.75 4.18 4.85 1owiA1 ILE 136 HB 0.04 0.04 -0.04 -0.04 1.89 1.89 1owiA1 ILE 136 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 1owiA1 ILE 136 HG13 -0.03 0.00 -0.14 -0.04 1.21 1.01 1owiA1 ILE 136 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.59 1owiA1 ILE 136 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.67 1owiA1 THR 137 H -0.01 0.30 0.24 -0.55 8.28 8.27 1owiA1 THR 137 HA -0.21 0.26 1.13 -0.75 4.39 4.82 1owiA1 THR 137 HB -0.34 -0.03 0.07 -0.04 4.32 3.97 1owiA1 THR 137 HG23 -0.60 0.02 0.01 -0.04 1.22 0.60 1owiA1 GLY 138 H -0.45 0.64 0.32 -0.55 8.43 8.39 1owiA1 GLY 138 HA2 -0.61 0.03 0.34 -0.51 4.01 3.27 1owiA1 GLY 138 HA3 -0.16 0.04 0.54 -0.51 4.01 3.92 1owiA1 PHE 139 H -0.00 0.19 0.00 -0.55 8.34 7.98 1owiA1 PHE 139 HA -0.15 0.24 0.77 -0.75 4.62 4.73 1owiA1 PHE 139 HB2 -0.72 0.00 -0.04 -0.04 3.15 2.35 1owiA1 PHE 139 HB3 -0.35 0.06 0.07 -0.04 3.06 2.80 1owiA1 PHE 139 HD2 -0.17 0.10 -0.26 -0.04 7.28 6.91 1owiA1 PHE 139 HE2 0.19 -0.03 -0.26 -0.04 7.38 7.25 1owiA1 PHE 139 HZ 0.13 0.02 -0.44 -0.04 7.32 6.99 1owiA1 GLY 140 H -0.12 -0.03 -0.39 -0.55 8.43 7.36 1owiA1 GLY 140 HA2 -0.67 0.01 0.50 -0.51 4.01 3.34 1owiA1 GLY 140 HA3 -0.18 -0.09 0.05 -0.51 4.01 3.28 1owiA1 LYS 141 H -0.14 0.43 0.08 -0.55 8.42 8.24 1owiA1 LYS 141 HA 0.06 0.01 0.26 -0.75 4.32 3.89 1owiA1 LYS 141 HB2 0.04 -0.11 -0.15 -0.04 1.87 1.61 1owiA1 LYS 141 HB3 0.07 0.04 -0.09 -0.04 1.79 1.77 1owiA1 LYS 141 HG2 0.24 0.00 -0.18 -0.04 1.46 1.48 1owiA1 LYS 141 HG3 0.20 0.08 -0.04 -0.04 1.46 1.67 1owiA1 LYS 141 HD2 0.12 -0.14 -0.06 -0.04 1.69 1.57 1owiA1 LYS 141 HD3 0.12 0.09 -0.05 -0.04 1.68 1.80 1owiA1 LYS 141 HE2 0.20 0.02 -0.22 -0.04 2.99 2.95 1owiA1 LYS 141 HE3 0.26 -0.06 -0.10 -0.04 2.99 3.05 1owiA1 GLU 142 H 0.03 -0.01 0.17 -0.55 8.60 8.24 1owiA1 GLU 142 HA -0.04 0.88 0.80 -0.75 4.29 5.19 1owiA1 GLU 142 HB2 0.01 -0.14 0.11 -0.04 2.09 2.02 1owiA1 GLU 142 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.96 1owiA1 GLU 142 HG2 -0.05 0.29 0.01 -0.04 2.34 2.55 1owiA1 GLU 142 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 1owiA1 ASN 143 H 0.03 0.12 0.11 -0.55 8.53 8.25 1owiA1 ASN 143 HA 0.02 0.22 0.63 -0.75 4.76 4.88 1owiA1 ASN 143 HB2 0.03 -0.05 0.03 -0.04 2.88 2.85 1owiA1 ASN 143 HB3 0.03 -0.09 0.07 -0.04 2.79 2.77 1owiA1 ASN 143 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1owiA1 ASN 143 HD22 0.02 -0.04 0.07 -0.04 7.74 7.74 1owiA1 SER 144 H 0.04 0.22 0.09 -0.55 8.46 8.26 1owiA1 SER 144 HA 0.06 0.15 0.41 -0.75 4.49 4.36 1owiA1 SER 144 HB2 0.04 0.00 0.05 -0.04 3.95 4.00 1owiA1 SER 144 HB3 0.05 0.02 0.08 -0.04 3.93 4.05 1owiA1 THR 145 H 0.05 -0.02 -0.30 -0.55 8.28 7.46 1owiA1 THR 145 HA 0.06 0.20 0.69 -0.75 4.39 4.58 1owiA1 THR 145 HB 0.06 0.02 0.07 -0.04 4.32 4.43 1owiA1 THR 145 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 1owiA1 ASP 146 H 0.07 0.19 -0.34 -0.55 8.40 7.78 1owiA1 ASP 146 HA 0.10 0.07 0.53 -0.75 4.63 4.58 1owiA1 ASP 146 HB2 0.07 0.14 0.06 -0.04 2.71 2.94 1owiA1 ASP 146 HB3 -0.02 -0.10 0.18 -0.04 2.70 2.73 1owiA1 TYR 147 H -0.14 -0.09 0.22 -0.55 8.29 7.72 1owiA1 TYR 147 HA 0.04 0.25 0.78 -0.75 4.56 4.87 1owiA1 TYR 147 HB2 -0.01 0.00 0.09 -0.04 3.06 3.11 1owiA1 TYR 147 HB3 0.02 0.08 -0.08 -0.04 2.98 2.95 1owiA1 TYR 147 HD2 -0.00 0.03 -0.10 -0.04 7.15 7.04 1owiA1 TYR 147 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.79 1owiA1 LEU 148 H -0.30 -0.12 0.19 -0.55 8.37 7.59 1owiA1 LEU 148 HA -0.14 0.19 0.86 -0.75 4.35 4.50 1owiA1 LEU 148 HB2 -0.24 -0.07 0.06 -0.04 1.64 1.35 1owiA1 LEU 148 HB3 -0.12 0.13 0.03 -0.04 1.64 1.64 1owiA1 LEU 148 HG -0.98 -0.10 -0.04 -0.04 1.64 0.47 1owiA1 LEU 148 HD13 -0.20 0.00 -0.01 -0.04 0.93 0.69 1owiA1 LEU 148 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.82 1owiA1 TYR 149 H -0.04 0.10 0.12 -0.55 8.29 7.92 1owiA1 TYR 149 HA 0.00 0.12 0.50 -0.75 4.56 4.43 1owiA1 TYR 149 HB2 -0.08 -0.15 0.08 -0.04 3.06 2.87 1owiA1 TYR 149 HB3 -0.05 0.43 0.09 -0.04 2.98 3.40 1owiA1 TYR 149 HD2 -0.03 -0.05 -0.23 -0.04 7.15 6.80 1owiA1 TYR 149 HE2 0.20 0.05 -0.11 -0.04 6.85 6.94 1owiA1 PRO 150 HA 0.11 -0.08 0.40 -0.51 4.44 4.36 1owiA1 PRO 150 HB2 0.31 0.02 0.04 -0.04 2.28 2.61 1owiA1 PRO 150 HB3 0.15 -0.02 0.08 -0.04 2.02 2.18 1owiA1 PRO 150 HG2 0.17 -0.05 -0.03 -0.04 2.03 2.07 1owiA1 PRO 150 HG3 0.05 0.22 -0.07 -0.04 2.03 2.18 1owiA1 PRO 150 HD2 0.04 0.27 -0.22 -0.04 3.68 3.73 1owiA1 PRO 150 HD3 0.07 -0.02 0.00 -0.04 3.65 3.66 1owiA1 GLU 151 H 0.06 0.07 0.18 -0.55 8.60 8.36 1owiA1 GLU 151 HA -0.05 0.11 0.59 -0.75 4.29 4.18 1owiA1 GLU 151 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 1owiA1 GLU 151 HB3 -0.05 -0.00 0.10 -0.04 1.99 1.99 1owiA1 GLU 151 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1owiA1 GLU 151 HG3 -0.06 -0.03 -0.03 -0.04 2.34 2.18 1owiA1 GLN 152 H 0.16 0.10 -0.08 -0.55 8.47 8.11 1owiA1 GLN 152 HA 0.12 0.16 1.07 -0.75 4.36 4.97 1owiA1 GLN 152 HB2 -0.20 -0.11 -0.03 -0.04 2.15 1.77 1owiA1 GLN 152 HB3 -0.19 0.01 0.05 -0.04 2.02 1.85 1owiA1 GLN 152 HG2 0.12 0.30 0.20 -0.04 2.40 2.98 1owiA1 GLN 152 HG3 0.01 -0.06 0.14 -0.04 2.39 2.44 1owiA1 GLN 152 HE21 -0.01 -0.08 -0.08 -0.04 6.97 6.76 1owiA1 GLN 152 HE22 0.09 0.23 0.07 -0.04 7.69 8.04 1owiA1 LEU 153 H 0.28 0.31 0.26 -0.55 8.37 8.68 1owiA1 LEU 153 HA -0.09 0.10 0.34 -0.75 4.35 3.95 1owiA1 LEU 153 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 1owiA1 LEU 153 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.55 1owiA1 LEU 153 HG -0.39 0.09 -0.19 -0.04 1.64 1.10 1owiA1 LEU 153 HD13 -1.32 0.02 -0.14 -0.04 0.93 -0.54 1owiA1 LEU 153 HD23 -0.26 -0.02 -0.26 -0.04 0.89 0.31 1owiA1 LYS 154 H -0.26 0.42 0.32 -0.55 8.42 8.34 1owiA1 LYS 154 HA -0.10 0.18 0.90 -0.75 4.32 4.55 1owiA1 LYS 154 HB2 -0.16 0.12 0.03 -0.04 1.87 1.82 1owiA1 LYS 154 HB3 -0.22 -0.04 -0.00 -0.04 1.79 1.48 1owiA1 LYS 154 HG2 -0.67 -0.10 -0.21 -0.04 1.46 0.43 1owiA1 LYS 154 HG3 -0.04 0.09 -0.40 -0.04 1.46 1.07 1owiA1 LYS 154 HD2 -0.68 -0.17 -0.09 -0.04 1.69 0.71 1owiA1 LYS 154 HD3 -0.17 0.14 -0.09 -0.04 1.68 1.52 1owiA1 LYS 154 HE2 -0.25 -0.03 -0.23 -0.04 2.99 2.44 1owiA1 LYS 154 HE3 -0.53 -0.11 -0.23 -0.04 2.99 2.07 1owiA1 MET 155 H -0.14 0.57 0.32 -0.55 8.47 8.67 1owiA1 MET 155 HA -0.13 0.19 0.68 -0.75 4.52 4.50 1owiA1 MET 155 HB2 -0.08 0.06 0.08 -0.04 2.15 2.17 1owiA1 MET 155 HB3 -0.16 0.04 -0.13 -0.04 2.03 1.73 1owiA1 MET 155 HG2 -0.08 -0.03 -0.17 -0.04 2.63 2.31 1owiA1 MET 155 HG3 -0.08 0.05 -0.17 -0.04 2.56 2.32 1owiA1 MET 155 HE3 -0.02 0.01 -0.21 -0.04 2.10 1.83 1owiA1 THR 156 H -0.06 0.51 0.33 -0.55 8.28 8.51 1owiA1 THR 156 HA -0.05 0.12 0.75 -0.75 4.39 4.45 1owiA1 THR 156 HB -0.07 0.06 -0.14 -0.04 4.32 4.14 1owiA1 THR 156 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.87 1owiA1 VAL 157 H -0.04 0.17 0.21 -0.55 8.24 8.03 1owiA1 VAL 157 HA -0.03 0.32 1.18 -0.75 4.13 4.84 1owiA1 VAL 157 HB -0.03 -0.07 0.11 -0.04 2.12 2.08 1owiA1 VAL 157 HG13 -0.03 0.05 -0.01 -0.04 0.97 0.93 1owiA1 VAL 157 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1owiA1 VAL 158 H -0.05 0.65 0.31 -0.55 8.24 8.60 1owiA1 VAL 158 HA -0.06 0.12 0.63 -0.75 4.13 4.06 1owiA1 VAL 158 HB -0.03 -0.09 -0.11 -0.04 2.12 1.84 1owiA1 VAL 158 HG13 -0.02 -0.01 -0.37 -0.04 0.97 0.53 1owiA1 VAL 158 HG23 -0.04 0.02 -0.30 -0.04 0.95 0.58 1owiA1 LYS 159 H -0.06 0.30 0.11 -0.55 8.42 8.21 1owiA1 LYS 159 HA -0.03 0.39 0.89 -0.75 4.32 4.82 1owiA1 LYS 159 HB2 -0.05 0.04 0.03 -0.04 1.87 1.85 1owiA1 LYS 159 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.64 1owiA1 LYS 159 HG2 -0.06 -0.13 -0.31 -0.04 1.46 0.91 1owiA1 LYS 159 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.31 1owiA1 LYS 159 HD2 -0.03 0.03 -0.30 -0.04 1.69 1.34 1owiA1 LYS 159 HD3 -0.04 -0.05 -0.11 -0.04 1.68 1.44 1owiA1 LYS 159 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1owiA1 LYS 159 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 1owiA1 LEU 160 H 0.01 0.35 0.16 -0.55 8.37 8.35 1owiA1 LEU 160 HA 0.04 0.26 0.85 -0.75 4.35 4.75 1owiA1 LEU 160 HB2 0.06 -0.18 0.18 -0.04 1.64 1.66 1owiA1 LEU 160 HB3 0.07 0.05 -0.04 -0.04 1.64 1.68 1owiA1 LEU 160 HG -0.02 0.13 -0.08 -0.04 1.64 1.63 1owiA1 LEU 160 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.75 1owiA1 LEU 160 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.62 1owiA1 ILE 161 H 0.08 0.78 0.18 -0.55 8.25 8.75 1owiA1 ILE 161 HA 0.05 0.07 0.89 -0.75 4.18 4.43 1owiA1 ILE 161 HB 0.12 -0.03 -0.09 -0.04 1.89 1.85 1owiA1 ILE 161 HG12 0.05 0.03 -0.18 -0.04 1.49 1.35 1owiA1 ILE 161 HG13 0.05 -0.01 -0.33 -0.04 1.21 0.89 1owiA1 ILE 161 HG23 0.06 0.04 -0.22 -0.04 0.93 0.77 1owiA1 ILE 161 HD13 0.16 0.01 -0.18 -0.04 0.88 0.82 1owiA1 SER 162 H -0.14 0.11 0.12 -0.55 8.46 8.00 1owiA1 SER 162 HA 0.07 0.11 0.34 -0.75 4.49 4.27 1owiA1 SER 162 HB2 -0.12 -0.02 0.15 -0.04 3.95 3.92 1owiA1 SER 162 HB3 -0.61 0.08 0.16 -0.04 3.93 3.52 1owiA1 HIS 163 H 0.14 0.16 0.18 -0.55 8.41 8.34 1owiA1 HIS 163 HA 0.03 0.18 0.38 -0.75 4.63 4.47 1owiA1 HIS 163 HB2 0.03 0.07 0.14 -0.04 3.26 3.45 1owiA1 HIS 163 HB3 0.01 -0.06 0.11 -0.04 3.20 3.21 1owiA1 HIS 163 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.87 1owiA1 HIS 163 HE1 0.06 0.28 -0.20 -0.04 7.75 7.85 1owiA1 ARG 164 H -0.03 0.07 -0.05 -0.55 8.46 7.89 1owiA1 ARG 164 HA -0.23 0.18 0.44 -0.75 4.34 3.97 1owiA1 ARG 164 HB2 -0.10 0.07 0.03 -0.04 1.90 1.86 1owiA1 ARG 164 HB3 -0.08 0.00 0.08 -0.04 1.80 1.77 1owiA1 ARG 164 HG2 -0.12 -0.10 0.02 -0.04 1.67 1.42 1owiA1 ARG 164 HG3 -0.14 0.07 -0.26 -0.04 1.67 1.30 1owiA1 ARG 164 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.13 1owiA1 ARG 164 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.08 1owiA1 GLU 165 H -0.15 0.00 -0.33 -0.55 8.60 7.58 1owiA1 GLU 165 HA -0.24 0.08 0.36 -0.75 4.29 3.74 1owiA1 GLU 165 HB2 -0.24 -0.05 0.05 -0.04 2.09 1.80 1owiA1 GLU 165 HB3 -0.18 0.06 -0.03 -0.04 1.99 1.79 1owiA1 GLU 165 HG2 -0.42 0.06 -0.21 -0.04 2.34 1.73 1owiA1 GLU 165 HG3 -0.29 0.01 0.03 -0.04 2.34 2.04 1owiA1 CYS 166 H -0.06 0.32 -0.44 -0.55 8.50 7.78 1owiA1 CYS 166 HA 0.09 0.08 0.53 -0.75 4.58 4.52 1owiA1 CYS 166 HB2 0.12 0.12 -0.03 -0.04 2.97 3.14 1owiA1 CYS 166 HB3 0.18 0.08 -0.03 -0.04 2.97 3.16 1owiA1 GLN 167 H -0.09 0.26 -0.34 -0.55 8.47 7.74 1owiA1 GLN 167 HA 0.08 0.22 0.69 -0.75 4.36 4.59 1owiA1 GLN 167 HB2 -0.23 0.03 0.12 -0.04 2.15 2.02 1owiA1 GLN 167 HB3 -0.09 -0.13 0.00 -0.04 2.02 1.77 1owiA1 GLN 167 HG2 0.04 0.57 0.03 -0.04 2.40 3.00 1owiA1 GLN 167 HG3 -0.09 -0.01 -0.04 -0.04 2.39 2.21 1owiA1 GLN 167 HE21 0.07 -0.13 0.01 -0.04 6.97 6.87 1owiA1 GLN 167 HE22 0.14 0.34 0.07 -0.04 7.69 8.19 1owiA1 GLN 168 H -0.12 0.20 -0.44 -0.55 8.47 7.57 1owiA1 GLN 168 HA -0.03 0.07 0.44 -0.75 4.36 4.09 1owiA1 GLN 168 HB2 -0.17 0.02 -0.01 -0.04 2.15 1.95 1owiA1 GLN 168 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.98 1owiA1 GLN 168 HG2 -0.24 0.12 0.13 -0.04 2.40 2.38 1owiA1 GLN 168 HG3 -0.25 -0.04 0.06 -0.04 2.39 2.13 1owiA1 GLN 168 HE21 -0.08 -0.07 -0.08 -0.04 6.97 6.69 1owiA1 GLN 168 HE22 -0.13 0.44 -0.12 -0.04 7.69 7.84 1owiA1 PRO 169 HA 0.04 0.06 0.43 -0.51 4.44 4.46 1owiA1 PRO 169 HB2 0.01 0.07 -0.00 -0.04 2.28 2.31 1owiA1 PRO 169 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 1owiA1 PRO 169 HG2 0.23 -0.09 0.13 -0.04 2.03 2.25 1owiA1 PRO 169 HG3 0.09 0.07 0.09 -0.04 2.03 2.24 1owiA1 PRO 169 HD2 0.03 0.08 0.25 -0.04 3.68 4.00 1owiA1 PRO 169 HD3 0.03 0.16 0.21 -0.04 3.65 4.00 1owiA1 HIS 170 H 0.32 0.09 -0.11 -0.55 8.41 8.16 1owiA1 HIS 170 HA -0.01 0.12 0.45 -0.75 4.63 4.42 1owiA1 HIS 170 HB2 0.12 -0.05 0.03 -0.04 3.26 3.33 1owiA1 HIS 170 HB3 -0.04 0.07 0.15 -0.04 3.20 3.34 1owiA1 HIS 170 HD2 -0.06 0.03 0.02 -0.04 6.97 6.92 1owiA1 HIS 170 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1owiA1 TYR 171 H 0.21 0.14 -0.93 -0.55 8.29 7.15 1owiA1 TYR 171 HA -0.27 0.46 0.95 -0.75 4.56 4.95 1owiA1 TYR 171 HB2 -0.02 0.04 0.02 -0.04 3.06 3.06 1owiA1 TYR 171 HB3 -0.11 0.07 0.21 -0.04 2.98 3.11 1owiA1 TYR 171 HD2 0.01 -0.16 -0.26 -0.04 7.15 6.70 1owiA1 TYR 171 HE2 0.10 -0.08 -0.09 -0.04 6.85 6.73 1owiA1 TYR 172 H 0.23 0.49 0.24 -0.55 8.29 8.70 1owiA1 TYR 172 HA 0.15 0.20 0.92 -0.75 4.56 5.07 1owiA1 TYR 172 HB2 0.21 0.16 0.08 -0.04 3.06 3.47 1owiA1 TYR 172 HB3 0.34 -0.20 0.13 -0.04 2.98 3.21 1owiA1 TYR 172 HD2 0.18 -0.02 -0.02 -0.04 7.15 7.25 1owiA1 TYR 172 HE2 0.05 -0.04 -0.09 -0.04 6.85 6.73 1owiA1 GLY 173 H 0.14 0.34 -0.06 -0.55 8.43 8.31 1owiA1 GLY 173 HA2 0.07 0.33 0.20 -0.51 4.01 4.09 1owiA1 GLY 173 HA3 0.08 -0.07 0.34 -0.51 4.01 3.85 1owiA1 SER 174 H 0.05 0.09 0.16 -0.55 8.46 8.22 1owiA1 SER 174 HA 0.07 0.19 0.56 -0.75 4.49 4.55 1owiA1 SER 174 HB2 0.03 -0.02 0.08 -0.04 3.95 4.01 1owiA1 SER 174 HB3 0.04 -0.01 0.16 -0.04 3.93 4.09 1owiA1 GLU 175 H 0.13 0.49 -0.43 -0.55 8.60 8.24 1owiA1 GLU 175 HA 0.03 -0.00 0.51 -0.75 4.29 4.08 1owiA1 GLU 175 HB2 0.19 0.25 0.11 -0.04 2.09 2.59 1owiA1 GLU 175 HB3 -0.09 -0.19 0.03 -0.04 1.99 1.70 1owiA1 GLU 175 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.20 1owiA1 GLU 175 HG3 0.07 -0.00 -0.04 -0.04 2.34 2.32 1owiA1 VAL 176 H 0.25 0.42 -0.12 -0.55 8.24 8.25 1owiA1 VAL 176 HA 0.34 -0.01 0.63 -0.75 4.13 4.35 1owiA1 VAL 176 HB 0.31 -0.03 -0.03 -0.04 2.12 2.33 1owiA1 VAL 176 HG13 0.29 0.04 -0.14 -0.04 0.97 1.12 1owiA1 VAL 176 HG23 0.21 -0.02 -0.18 -0.04 0.95 0.92 1owiA1 THR 177 H 0.19 0.08 0.11 -0.55 8.28 8.12 1owiA1 THR 177 HA 0.19 0.24 0.76 -0.75 4.39 4.83 1owiA1 THR 177 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 1owiA1 THR 177 HG23 0.12 0.08 -0.15 -0.04 1.22 1.23 1owiA1 THR 178 H -0.09 0.17 0.12 -0.55 8.28 7.94 1owiA1 THR 178 HA -0.50 0.19 0.46 -0.75 4.39 3.78 1owiA1 THR 178 HB -0.21 0.01 0.20 -0.04 4.32 4.28 1owiA1 THR 178 HG23 -0.29 0.01 0.06 -0.04 1.22 0.95 1owiA1 LYS 179 H -0.05 0.06 -0.51 -0.55 8.42 7.37 1owiA1 LYS 179 HA -0.15 0.19 0.87 -0.75 4.32 4.48 1owiA1 LYS 179 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1owiA1 LYS 179 HB3 0.01 -0.02 0.23 -0.04 1.79 1.97 1owiA1 LYS 179 HG2 -0.87 0.05 0.00 -0.04 1.46 0.60 1owiA1 LYS 179 HG3 -0.29 -0.07 -0.17 -0.04 1.46 0.89 1owiA1 LYS 179 HD2 -0.21 0.04 -0.02 -0.04 1.69 1.46 1owiA1 LYS 179 HD3 -0.06 -0.01 -0.00 -0.04 1.68 1.57 1owiA1 LYS 179 HE2 0.12 -0.07 0.04 -0.04 2.99 3.04 1owiA1 LYS 179 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 1owiA1 MET 180 H -0.03 0.38 -0.26 -0.55 8.47 8.02 1owiA1 MET 180 HA 0.09 0.20 0.95 -0.75 4.52 5.00 1owiA1 MET 180 HB2 0.09 0.08 0.04 -0.04 2.15 2.33 1owiA1 MET 180 HB3 0.05 0.02 0.10 -0.04 2.03 2.16 1owiA1 MET 180 HG2 0.19 0.07 -0.03 -0.04 2.63 2.82 1owiA1 MET 180 HG3 0.13 -0.21 -0.57 -0.04 2.56 1.87 1owiA1 MET 180 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 1owiA1 LEU 181 H 0.08 0.46 0.23 -0.55 8.37 8.59 1owiA1 LEU 181 HA 0.06 0.17 0.93 -0.75 4.35 4.75 1owiA1 LEU 181 HB2 0.10 -0.03 -0.07 -0.04 1.64 1.60 1owiA1 LEU 181 HB3 0.07 0.08 -0.12 -0.04 1.64 1.63 1owiA1 LEU 181 HG 0.04 -0.07 -0.24 -0.04 1.64 1.33 1owiA1 LEU 181 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1owiA1 LEU 181 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 1owiA1 CYS 182 H 0.10 0.22 0.16 -0.55 8.50 8.43 1owiA1 CYS 182 HA 0.06 0.30 0.82 -0.75 4.58 5.00 1owiA1 CYS 182 HB2 0.14 0.08 0.07 -0.04 2.97 3.22 1owiA1 CYS 182 HB3 0.17 -0.03 -0.04 -0.04 2.97 3.03 1owiA1 ALA 183 H 0.15 0.45 0.24 -0.55 8.40 8.69 1owiA1 ALA 183 HA 0.07 0.14 0.78 -0.75 4.34 4.58 1owiA1 ALA 183 HB3 0.10 0.00 -0.21 -0.04 1.41 1.26 1owiA1 ALA 184 H -0.03 0.59 0.32 -0.55 8.40 8.74 1owiA1 ALA 184 HA -0.02 0.08 0.55 -0.75 4.34 4.19 1owiA1 ALA 184 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 1owiA1 ASP 185 H -0.19 0.28 0.22 -0.55 8.40 8.16 1owiA1 ASP 185 HA -0.21 0.16 0.66 -0.75 4.63 4.49 1owiA1 ASP 185 HB2 -0.11 0.18 0.21 -0.04 2.71 2.95 1owiA1 ASP 185 HB3 -0.17 0.04 0.31 -0.04 2.70 2.83 1owiA1 PRO 186 HA -0.55 0.10 0.39 -0.51 4.44 3.87 1owiA1 PRO 186 HB2 -0.14 0.02 0.04 -0.04 2.28 2.15 1owiA1 PRO 186 HB3 -0.13 0.04 0.10 -0.04 2.02 2.00 1owiA1 PRO 186 HG2 -0.10 0.06 0.08 -0.04 2.03 2.03 1owiA1 PRO 186 HG3 -0.16 0.07 0.08 -0.04 2.03 1.98 1owiA1 PRO 186 HD2 -0.16 0.08 0.22 -0.04 3.68 3.78 1owiA1 PRO 186 HD3 -0.18 0.17 0.35 -0.04 3.65 3.95 1owiA1 GLN 187 H -0.29 -0.01 -0.40 -0.55 8.47 7.23 1owiA1 GLN 187 HA -0.03 0.26 0.85 -0.75 4.36 4.69 1owiA1 GLN 187 HB2 -0.06 -0.07 0.02 -0.04 2.15 2.00 1owiA1 GLN 187 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1owiA1 GLN 187 HG2 -0.06 -0.06 -0.14 -0.04 2.40 2.09 1owiA1 GLN 187 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.33 1owiA1 GLN 187 HE21 0.03 0.01 -0.03 -0.04 6.97 6.93 1owiA1 GLN 187 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.43 1owiA1 TRP 188 H -0.64 0.39 -0.27 -0.55 7.97 6.89 1owiA1 TRP 188 HA -0.01 -0.01 0.28 -0.75 4.62 4.12 1owiA1 TRP 188 HB2 -0.02 0.10 0.00 -0.04 3.23 3.27 1owiA1 TRP 188 HB3 -0.03 0.10 -0.23 -0.04 3.23 3.03 1owiA1 TRP 188 HD1 -0.01 0.08 -0.36 -0.04 7.22 6.89 1owiA1 TRP 188 HE1 -0.01 0.05 -0.03 -0.04 10.20 10.17 1owiA1 TRP 188 HE3 -0.05 0.11 -0.29 -0.04 7.59 7.31 1owiA1 TRP 188 HZ2 0.02 0.07 -0.01 -0.04 7.44 7.48 1owiA1 TRP 188 HZ3 -0.10 0.03 -0.30 -0.04 7.13 6.72 1owiA1 TRP 188 HH2 -0.09 0.06 -0.08 -0.04 7.19 7.05 1owiA1 LYS 189 H -0.00 -0.11 -0.21 -0.55 8.42 7.54 1owiA1 LYS 189 HA 0.07 0.26 0.82 -0.75 4.32 4.71 1owiA1 LYS 189 HB2 -0.00 -0.08 -0.01 -0.04 1.87 1.73 1owiA1 LYS 189 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 1owiA1 LYS 189 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.23 1owiA1 LYS 189 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 1owiA1 LYS 189 HD2 0.09 0.16 -0.17 -0.04 1.69 1.72 1owiA1 LYS 189 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1owiA1 LYS 189 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1owiA1 LYS 189 HE3 0.03 -0.00 0.07 -0.04 2.99 3.05 1owiA1 THR 190 H -0.00 -0.03 0.07 -0.55 8.28 7.77 1owiA1 THR 190 HA -0.00 0.32 0.67 -0.75 4.39 4.62 1owiA1 THR 190 HB -0.03 -0.07 -0.04 -0.04 4.32 4.15 1owiA1 THR 190 HG23 -0.05 -0.05 0.00 -0.04 1.22 1.09 1owiA1 ASP 191 H -0.00 0.59 0.18 -0.55 8.40 8.62 1owiA1 ASP 191 HA 0.03 -0.05 0.41 -0.75 4.63 4.27 1owiA1 ASP 191 HB2 0.07 0.14 0.01 -0.04 2.71 2.89 1owiA1 ASP 191 HB3 0.06 0.01 -0.28 -0.04 2.70 2.44 1owiA1 SER 192 H 0.06 0.05 0.06 -0.55 8.46 8.08 1owiA1 SER 192 HA 0.01 0.15 0.42 -0.75 4.49 4.32 1owiA1 SER 192 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 1owiA1 SER 192 HB3 0.10 0.00 -0.02 -0.04 3.93 3.97 1owiA1 CYS 193 H 0.01 0.25 0.07 -0.55 8.50 8.28 1owiA1 CYS 193 HA 0.03 0.11 0.33 -0.75 4.58 4.29 1owiA1 CYS 193 HB2 0.02 0.15 -0.64 -0.04 2.97 2.46 1owiA1 CYS 193 HB3 0.00 0.19 -0.32 -0.04 2.97 2.80 1owiA1 GLN 194 H 0.06 0.18 0.05 -0.55 8.47 8.22 1owiA1 GLN 194 HA 0.09 -0.02 0.43 -0.75 4.36 4.10 1owiA1 GLN 194 HB2 0.10 0.04 0.13 -0.04 2.15 2.37 1owiA1 GLN 194 HB3 0.11 0.02 0.11 -0.04 2.02 2.22 1owiA1 GLN 194 HG2 0.24 0.05 -0.20 -0.04 2.40 2.45 1owiA1 GLN 194 HG3 0.16 -0.03 0.04 -0.04 2.39 2.52 1owiA1 GLN 194 HE21 0.11 0.01 0.01 -0.04 6.97 7.06 1owiA1 GLN 194 HE22 0.14 0.00 0.01 -0.04 7.69 7.80 1owiA1 GLY 195 H 0.07 0.09 0.19 -0.55 8.43 8.24 1owiA1 GLY 195 HA2 -0.02 0.19 0.38 -0.51 4.01 4.05 1owiA1 GLY 195 HA3 -0.56 0.16 0.88 -0.51 4.01 3.97 1owiA1 ASP 196 H -0.01 0.66 -0.08 -0.55 8.40 8.42 1owiA1 ASP 196 HA 0.10 0.11 0.68 -0.75 4.63 4.77 1owiA1 ASP 196 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1owiA1 ASP 196 HB3 0.05 0.00 0.07 -0.04 2.70 2.79 1owiA1 SER 197 H 0.08 -0.06 -0.15 -0.55 8.46 7.78 1owiA1 SER 197 HA 0.11 -0.03 0.25 -0.75 4.49 4.06 1owiA1 SER 197 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 1owiA1 SER 197 HB3 0.09 0.05 0.00 -0.04 3.93 4.04 1owiA1 GLY 198 H 0.11 0.70 0.37 -0.55 8.43 9.05 1owiA1 GLY 198 HA2 0.08 -0.05 0.38 -0.51 4.01 3.91 1owiA1 GLY 198 HA3 0.02 0.01 0.55 -0.51 4.01 4.07 1owiA1 GLY 199 H 0.15 0.08 -0.05 -0.55 8.43 8.06 1owiA1 GLY 199 HA2 0.26 0.12 0.50 -0.51 4.01 4.38 1owiA1 GLY 199 HA3 0.20 0.12 0.39 -0.51 4.01 4.21 1owiA1 PRO 200 HA 0.12 0.09 0.58 -0.51 4.44 4.72 1owiA1 PRO 200 HB2 0.30 -0.04 -0.03 -0.04 2.28 2.47 1owiA1 PRO 200 HB3 0.34 0.09 0.06 -0.04 2.02 2.47 1owiA1 PRO 200 HG2 0.28 -0.08 0.23 -0.04 2.03 2.43 1owiA1 PRO 200 HG3 0.55 0.03 0.09 -0.04 2.03 2.66 1owiA1 PRO 200 HD2 0.40 0.16 0.32 -0.04 3.68 4.51 1owiA1 PRO 200 HD3 0.40 0.31 0.20 -0.04 3.65 4.52 1owiA1 LEU 201 H -0.00 0.45 0.27 -0.55 8.37 8.55 1owiA1 LEU 201 HA -0.10 0.29 0.89 -0.75 4.35 4.68 1owiA1 LEU 201 HB2 -0.40 0.01 -0.15 -0.04 1.64 1.06 1owiA1 LEU 201 HB3 -0.18 -0.15 0.25 -0.04 1.64 1.51 1owiA1 LEU 201 HG -0.22 -0.05 -0.28 -0.04 1.64 1.04 1owiA1 LEU 201 HD13 -0.35 0.04 -0.28 -0.04 0.93 0.31 1owiA1 LEU 201 HD23 -0.72 -0.01 -0.26 -0.04 0.89 -0.14 1owiA1 VAL 202 H -0.01 0.51 0.12 -0.55 8.24 8.31 1owiA1 VAL 202 HA -0.15 0.36 0.89 -0.75 4.13 4.48 1owiA1 VAL 202 HB 0.02 0.02 0.11 -0.04 2.12 2.22 1owiA1 VAL 202 HG13 -0.23 -0.02 -0.23 -0.04 0.97 0.45 1owiA1 VAL 202 HG23 -0.30 0.01 -0.19 -0.04 0.95 0.43 1owiA1 CYS 203 H -0.11 0.72 0.44 -0.55 8.50 9.01 1owiA1 CYS 203 HA -0.06 0.15 0.92 -0.75 4.58 4.84 1owiA1 CYS 203 HB2 -0.07 -0.00 0.13 -0.04 2.97 2.99 1owiA1 CYS 203 HB3 -0.05 0.03 -0.09 -0.04 2.97 2.82 1owiA1 SER 204 H -0.04 0.25 0.10 -0.55 8.46 8.22 1owiA1 SER 204 HA -0.05 0.12 0.40 -0.75 4.49 4.20 1owiA1 SER 204 HB2 -0.03 0.03 0.02 -0.04 3.95 3.92 1owiA1 SER 204 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 1owiA1 LEU 205 H -0.05 0.60 0.20 -0.55 8.37 8.57 1owiA1 LEU 205 HA -0.03 0.10 0.92 -0.75 4.35 4.58 1owiA1 LEU 205 HB2 -0.04 -0.02 -0.04 -0.04 1.64 1.51 1owiA1 LEU 205 HB3 -0.04 0.10 0.15 -0.04 1.64 1.81 1owiA1 LEU 205 HG -0.02 0.01 -0.27 -0.04 1.64 1.32 1owiA1 LEU 205 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.73 1owiA1 LEU 205 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 1owiA1 GLN 206 H -0.03 0.18 0.12 -0.55 8.47 8.20 1owiA1 GLN 206 HA -0.02 0.03 0.31 -0.75 4.36 3.92 1owiA1 GLN 206 HB2 -0.02 0.18 -0.12 -0.04 2.15 2.15 1owiA1 GLN 206 HB3 -0.01 0.01 0.20 -0.04 2.02 2.17 1owiA1 GLN 206 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 1owiA1 GLN 206 HG3 -0.02 -0.09 -0.13 -0.04 2.39 2.11 1owiA1 GLN 206 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 1owiA1 GLN 206 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 1owiA1 GLY 207 H -0.02 0.05 -0.64 -0.55 8.43 7.28 1owiA1 GLY 207 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.69 1owiA1 GLY 207 HA3 -0.01 0.22 0.79 -0.51 4.01 4.51 1owiA1 ARG 208 H -0.03 0.49 -0.25 -0.55 8.46 8.12 1owiA1 ARG 208 HA -0.03 0.14 0.99 -0.75 4.34 4.69 1owiA1 ARG 208 HB2 -0.03 -0.01 -0.04 -0.04 1.90 1.78 1owiA1 ARG 208 HB3 -0.03 0.06 0.06 -0.04 1.80 1.84 1owiA1 ARG 208 HG2 -0.04 -0.03 -0.05 -0.04 1.67 1.50 1owiA1 ARG 208 HG3 -0.06 0.06 -0.35 -0.04 1.67 1.28 1owiA1 ARG 208 HD2 -0.06 -0.15 0.11 -0.04 3.22 3.07 1owiA1 ARG 208 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 1owiA1 MET 209 H -0.06 0.16 0.14 -0.55 8.47 8.16 1owiA1 MET 209 HA -0.10 -0.03 0.32 -0.75 4.52 3.95 1owiA1 MET 209 HB2 -0.17 0.00 0.16 -0.04 2.15 2.09 1owiA1 MET 209 HB3 -0.29 0.02 -0.05 -0.04 2.03 1.67 1owiA1 MET 209 HG2 -0.03 -0.01 0.07 -0.04 2.63 2.61 1owiA1 MET 209 HG3 -0.01 0.04 0.03 -0.04 2.56 2.58 1owiA1 MET 209 HE3 0.08 0.01 -0.06 -0.04 2.10 2.09 1owiA1 THR 210 H -0.13 0.46 0.34 -0.55 8.28 8.40 1owiA1 THR 210 HA -0.16 0.26 1.07 -0.75 4.39 4.81 1owiA1 THR 210 HB -0.08 -0.03 0.18 -0.04 4.32 4.35 1owiA1 THR 210 HG23 -0.06 0.01 -0.31 -0.04 1.22 0.82 1owiA1 LEU 211 H -0.14 0.72 0.15 -0.55 8.37 8.56 1owiA1 LEU 211 HA -0.14 0.07 0.56 -0.75 4.35 4.08 1owiA1 LEU 211 HB2 -0.16 -0.02 -0.06 -0.04 1.64 1.36 1owiA1 LEU 211 HB3 -0.07 0.04 0.07 -0.04 1.64 1.64 1owiA1 LEU 211 HG -0.01 -0.05 -0.22 -0.04 1.64 1.33 1owiA1 LEU 211 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.84 1owiA1 LEU 211 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1owiA1 THR 212 H -0.09 0.57 0.38 -0.55 8.28 8.60 1owiA1 THR 212 HA -0.02 0.06 0.69 -0.75 4.39 4.36 1owiA1 THR 212 HB -0.08 0.07 0.06 -0.04 4.32 4.33 1owiA1 THR 212 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.10 1owiA1 GLY 213 H -0.06 0.33 0.19 -0.55 8.43 8.35 1owiA1 GLY 213 HA2 0.06 0.39 0.80 -0.51 4.01 4.75 1owiA1 GLY 213 HA3 0.01 -0.04 0.23 -0.51 4.01 3.70 1owiA1 ILE 214 H 0.14 0.09 0.31 -0.55 8.25 8.23 1owiA1 ILE 214 HA 0.13 0.40 0.83 -0.75 4.18 4.79 1owiA1 ILE 214 HB 0.08 -0.09 0.09 -0.04 1.89 1.93 1owiA1 ILE 214 HG12 0.07 0.11 -0.17 -0.04 1.49 1.46 1owiA1 ILE 214 HG13 0.06 -0.12 -0.15 -0.04 1.21 0.96 1owiA1 ILE 214 HG23 0.09 0.08 -0.17 -0.04 0.93 0.89 1owiA1 ILE 214 HD13 0.02 0.03 -0.03 -0.04 0.88 0.86 1owiA1 VAL 215 H 0.21 0.47 0.13 -0.55 8.24 8.51 1owiA1 VAL 215 HA 0.13 0.12 0.48 -0.75 4.13 4.11 1owiA1 VAL 215 HB 0.14 -0.28 0.24 -0.04 2.12 2.18 1owiA1 VAL 215 HG13 0.02 0.01 -0.29 -0.04 0.97 0.68 1owiA1 VAL 215 HG23 0.36 0.12 -0.04 -0.04 0.95 1.35 1owiA1 SER 216 H -0.27 0.47 0.36 -0.55 8.46 8.48 1owiA1 SER 216 HA 0.18 0.14 1.11 -0.75 4.49 5.17 1owiA1 SER 216 HB2 0.11 0.00 -0.04 -0.04 3.95 3.97 1owiA1 SER 216 HB3 -0.04 -0.01 -0.03 -0.04 3.93 3.81 1owiA1 TRP 217 H -0.43 0.30 0.22 -0.55 7.97 7.51 1owiA1 TRP 217 HA -0.07 0.14 0.58 -0.75 4.62 4.52 1owiA1 TRP 217 HB2 -0.12 0.07 0.10 -0.04 3.23 3.24 1owiA1 TRP 217 HB3 0.08 0.10 -0.12 -0.04 3.23 3.24 1owiA1 TRP 217 HD1 -0.07 -0.01 -0.09 -0.04 7.22 7.01 1owiA1 TRP 217 HE1 -0.17 0.05 0.00 -0.04 10.20 10.05 1owiA1 TRP 217 HE3 -0.25 0.05 -0.35 -0.04 7.59 7.01 1owiA1 TRP 217 HZ2 -0.25 0.01 -0.12 -0.04 7.44 7.03 1owiA1 TRP 217 HZ3 -0.78 0.05 -0.16 -0.04 7.13 6.20 1owiA1 TRP 217 HH2 -0.73 0.04 -0.17 -0.04 7.19 6.29 1owiA1 GLY 218 H 0.26 0.34 0.19 -0.55 8.43 8.68 1owiA1 GLY 218 HA2 -0.08 0.06 0.43 -0.51 4.01 3.91 1owiA1 GLY 218 HA3 -0.03 0.11 0.34 -0.51 4.01 3.92 1owiA1 ARG 219 H 0.35 0.21 0.06 -0.55 8.46 8.54 1owiA1 ARG 219 HA 0.16 0.05 0.71 -0.75 4.34 4.51 1owiA1 ARG 219 HB2 0.27 -0.01 0.08 -0.04 1.90 2.19 1owiA1 ARG 219 HB3 0.14 0.05 0.15 -0.04 1.80 2.10 1owiA1 ARG 219 HG2 0.02 0.04 -0.04 -0.04 1.67 1.66 1owiA1 ARG 219 HG3 0.03 -0.02 -0.26 -0.04 1.67 1.38 1owiA1 ARG 219 HD2 0.08 -0.01 0.00 -0.04 3.22 3.25 1owiA1 ARG 219 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1owiA1 GLY 220 H 0.08 0.13 0.19 -0.55 8.43 8.28 1owiA1 GLY 220 HA2 0.05 0.02 0.32 -0.51 4.01 3.88 1owiA1 GLY 220 HA3 0.03 0.02 0.41 -0.51 4.01 3.96 1owiA1 CYS 221 H 0.04 0.17 0.07 -0.55 8.50 8.23 1owiA1 CYS 221 HA 0.06 0.14 0.54 -0.75 4.58 4.55 1owiA1 CYS 221 HB2 0.04 -0.11 -0.01 -0.04 2.97 2.85 1owiA1 CYS 221 HB3 0.04 0.14 -0.14 -0.04 2.97 2.97 1owiA1 ALA 222 H 0.09 0.20 0.00 -0.55 8.40 8.15 1owiA1 ALA 222 HA 0.17 -0.02 0.12 -0.75 4.34 3.85 1owiA1 ALA 222 HB3 0.08 0.09 -0.17 -0.04 1.41 1.37 1owiA1 LEU 223 H 0.07 0.10 -0.22 -0.55 8.37 7.77 1owiA1 LEU 223 HA -0.04 0.13 0.66 -0.75 4.35 4.35 1owiA1 LEU 223 HB2 -0.06 0.14 0.01 -0.04 1.64 1.69 1owiA1 LEU 223 HB3 -0.14 0.05 -0.05 -0.04 1.64 1.46 1owiA1 LEU 223 HG 0.01 -0.13 -0.15 -0.04 1.64 1.32 1owiA1 LEU 223 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 1owiA1 LEU 223 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1owiA1 LYS 224 H -0.35 0.12 0.13 -0.55 8.42 7.76 1owiA1 LYS 224 HA -2.60 -0.02 0.33 -0.75 4.32 1.28 1owiA1 LYS 224 HB2 -0.57 0.04 0.12 -0.04 1.87 1.42 1owiA1 LYS 224 HB3 -0.48 -0.00 0.11 -0.04 1.79 1.38 1owiA1 LYS 224 HG2 -0.67 0.05 -0.28 -0.04 1.46 0.52 1owiA1 LYS 224 HG3 -0.84 -0.02 -0.01 -0.04 1.46 0.56 1owiA1 LYS 224 HD2 -0.22 0.01 -0.00 -0.04 1.69 1.44 1owiA1 LYS 224 HD3 -0.24 -0.00 -0.03 -0.04 1.68 1.37 1owiA1 LYS 224 HE2 -0.16 0.00 -0.05 -0.04 2.99 2.74 1owiA1 LYS 224 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 1owiA1 ASP 225 H -3.78 0.08 0.12 -0.55 8.40 4.28 1owiA1 ASP 225 HA -1.02 -0.07 0.30 -0.75 4.63 3.09 1owiA1 ASP 225 HB2 -0.59 0.25 0.13 -0.04 2.71 2.46 1owiA1 ASP 225 HB3 -1.00 0.04 0.17 -0.04 2.70 1.86 1owiA1 LYS 226 H -0.61 0.24 -0.33 -0.55 8.42 7.17 1owiA1 LYS 226 HA -0.46 0.17 0.81 -0.75 4.32 4.09 1owiA1 LYS 226 HB2 -0.11 0.05 0.04 -0.04 1.87 1.81 1owiA1 LYS 226 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.79 1owiA1 LYS 226 HG2 -0.37 0.30 -0.51 -0.04 1.46 0.84 1owiA1 LYS 226 HG3 -0.15 -0.12 -0.13 -0.04 1.46 1.02 1owiA1 LYS 226 HD2 -0.18 -0.17 0.02 -0.04 1.69 1.32 1owiA1 LYS 226 HD3 -0.50 0.34 0.06 -0.04 1.68 1.53 1owiA1 LYS 226 HE2 -0.29 0.10 -0.04 -0.04 2.99 2.72 1owiA1 LYS 226 HE3 -0.16 -0.16 -0.05 -0.04 2.99 2.58 1owiA1 PRO 227 HA 0.23 0.01 0.27 -0.51 4.44 4.43 1owiA1 PRO 227 HB2 0.25 0.02 -0.12 -0.04 2.28 2.39 1owiA1 PRO 227 HB3 0.18 -0.09 -0.12 -0.04 2.02 1.95 1owiA1 PRO 227 HG2 0.39 0.03 -0.11 -0.04 2.03 2.30 1owiA1 PRO 227 HG3 0.41 -0.01 -0.14 -0.04 2.03 2.25 1owiA1 PRO 227 HD2 -0.14 0.13 -0.04 -0.04 3.68 3.59 1owiA1 PRO 227 HD3 -0.28 0.16 -0.72 -0.04 3.65 2.77 1owiA1 GLY 228 H 0.09 0.66 0.35 -0.55 8.43 8.98 1owiA1 GLY 228 HA2 -0.20 0.15 0.84 -0.51 4.01 4.29 1owiA1 GLY 228 HA3 -0.13 -0.05 0.40 -0.51 4.01 3.72 1owiA1 VAL 229 H -0.75 0.67 0.39 -0.55 8.24 8.00 1owiA1 VAL 229 HA -0.40 0.22 0.78 -0.75 4.13 3.97 1owiA1 VAL 229 HB -2.07 -0.03 0.16 -0.04 2.12 0.15 1owiA1 VAL 229 HG13 -0.45 -0.01 -0.03 -0.04 0.97 0.44 1owiA1 VAL 229 HG23 -1.84 0.01 -0.10 -0.04 0.95 -1.02 1owiA1 TYR 230 H -0.08 0.35 0.37 -0.55 8.29 8.38 1owiA1 TYR 230 HA -0.04 0.18 0.92 -0.75 4.56 4.87 1owiA1 TYR 230 HB2 -0.03 -0.02 -0.08 -0.04 3.06 2.89 1owiA1 TYR 230 HB3 -0.00 -0.08 -0.04 -0.04 2.98 2.81 1owiA1 TYR 230 HD2 -0.03 0.07 -0.56 -0.04 7.15 6.60 1owiA1 TYR 230 HE2 -0.02 0.02 -0.15 -0.04 6.85 6.66 1owiA1 THR 231 H 0.15 0.39 0.35 -0.55 8.28 8.62 1owiA1 THR 231 HA 0.13 0.17 0.79 -0.75 4.39 4.72 1owiA1 THR 231 HB 0.04 -0.07 0.17 -0.04 4.32 4.43 1owiA1 THR 231 HG23 -0.04 -0.00 -0.23 -0.04 1.22 0.90 1owiA1 ARG 232 H 0.18 0.45 0.09 -0.55 8.46 8.63 1owiA1 ARG 232 HA 0.09 0.25 0.62 -0.75 4.34 4.55 1owiA1 ARG 232 HB2 0.05 0.02 -0.22 -0.04 1.90 1.72 1owiA1 ARG 232 HB3 0.07 -0.02 0.08 -0.04 1.80 1.89 1owiA1 ARG 232 HG2 0.04 -0.23 -0.09 -0.04 1.67 1.36 1owiA1 ARG 232 HG3 0.03 0.08 -0.03 -0.04 1.67 1.71 1owiA1 ARG 232 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.08 1owiA1 ARG 232 HD3 -0.01 0.05 -0.09 -0.04 3.22 3.13 1owiA1 VAL 233 H 0.10 0.59 0.23 -0.55 8.24 8.60 1owiA1 VAL 233 HA 0.22 -0.01 0.23 -0.75 4.13 3.81 1owiA1 VAL 233 HB 0.05 0.06 0.11 -0.04 2.12 2.30 1owiA1 VAL 233 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1owiA1 VAL 233 HG23 0.06 0.07 -0.21 -0.04 0.95 0.83 1owiA1 SER 234 H 0.05 0.15 -0.21 -0.55 8.46 7.91 1owiA1 SER 234 HA 0.01 0.15 0.16 -0.75 4.49 4.05 1owiA1 SER 234 HB2 -0.06 -0.06 -0.16 -0.04 3.95 3.64 1owiA1 SER 234 HB3 -0.01 0.08 -0.08 -0.04 3.93 3.88 1owiA1 HIS 235 H 0.10 0.37 -0.38 -0.55 8.41 7.95 1owiA1 HIS 235 HA -0.20 0.03 0.50 -0.75 4.63 4.20 1owiA1 HIS 235 HB2 -0.18 -0.04 0.12 -0.04 3.26 3.12 1owiA1 HIS 235 HB3 -0.30 0.17 0.14 -0.04 3.20 3.16 1owiA1 HIS 235 HD2 -1.21 -0.01 -0.04 -0.04 6.97 5.66 1owiA1 HIS 235 HE1 -0.15 -0.00 0.02 -0.04 7.75 7.57 1owiA1 PHE 236 H 0.19 0.33 -0.13 -0.55 8.34 8.18 1owiA1 PHE 236 HA -0.10 0.09 0.65 -0.75 4.62 4.50 1owiA1 PHE 236 HB2 0.04 0.11 0.05 -0.04 3.15 3.31 1owiA1 PHE 236 HB3 0.14 -0.07 0.14 -0.04 3.06 3.23 1owiA1 PHE 236 HD2 -0.25 0.06 -0.08 -0.04 7.28 6.97 1owiA1 PHE 236 HE2 -0.40 0.02 -0.00 -0.04 7.38 6.95 1owiA1 PHE 236 HZ -0.16 -0.09 0.04 -0.04 7.32 7.07 1owiA1 LEU 237 H -0.00 0.34 -0.66 -0.55 8.37 7.51 1owiA1 LEU 237 HA 0.10 0.06 0.42 -0.75 4.35 4.17 1owiA1 LEU 237 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1owiA1 LEU 237 HB3 0.01 -0.06 0.00 -0.04 1.64 1.55 1owiA1 LEU 237 HG 0.02 0.11 0.00 -0.04 1.64 1.73 1owiA1 LEU 237 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1owiA1 LEU 237 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1owiA1 PRO 238 HA 0.01 0.07 0.45 -0.51 4.44 4.45 1owiA1 PRO 238 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 1owiA1 PRO 238 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1owiA1 PRO 238 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 1owiA1 PRO 238 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 1owiA1 PRO 238 HD2 -0.06 0.14 0.10 -0.04 3.68 3.82 1owiA1 PRO 238 HD3 -0.06 0.13 0.14 -0.04 3.65 3.83 1owiA1 TRP 239 H 0.29 0.15 -0.37 -0.55 7.97 7.49 1owiA1 TRP 239 HA 0.11 0.03 0.33 -0.75 4.62 4.34 1owiA1 TRP 239 HB2 0.22 -0.04 0.05 -0.04 3.23 3.41 1owiA1 TRP 239 HB3 0.26 0.19 0.07 -0.04 3.23 3.70 1owiA1 TRP 239 HD1 0.23 -0.01 -0.01 -0.04 7.22 7.39 1owiA1 TRP 239 HE1 -0.19 -0.08 -0.01 -0.04 10.20 9.88 1owiA1 TRP 239 HE3 0.14 0.10 -0.16 -0.04 7.59 7.62 1owiA1 TRP 239 HZ2 -0.13 -0.04 -0.24 -0.04 7.44 6.98 1owiA1 TRP 239 HZ3 -0.00 0.03 -0.23 -0.04 7.13 6.88 1owiA1 TRP 239 HH2 -0.02 -0.02 -0.23 -0.04 7.19 6.87 1owiA1 ILE 240 H 0.36 0.55 -0.13 -0.55 8.25 8.49 1owiA1 ILE 240 HA -0.25 0.03 0.31 -0.75 4.18 3.51 1owiA1 ILE 240 HB 0.08 0.07 0.13 -0.04 1.89 2.13 1owiA1 ILE 240 HG12 0.39 -0.05 -0.05 -0.04 1.49 1.74 1owiA1 ILE 240 HG13 0.56 0.25 0.06 -0.04 1.21 2.04 1owiA1 ILE 240 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1owiA1 ILE 240 HD13 0.17 -0.02 -0.10 -0.04 0.88 0.88 1owiA1 ARG 241 H -0.04 0.55 -0.18 -0.55 8.46 8.24 1owiA1 ARG 241 HA -0.17 -0.00 0.33 -0.75 4.34 3.75 1owiA1 ARG 241 HB2 -0.06 0.00 0.10 -0.04 1.90 1.90 1owiA1 ARG 241 HB3 -0.06 0.09 0.20 -0.04 1.80 1.99 1owiA1 ARG 241 HG2 -0.09 0.01 -0.25 -0.04 1.67 1.29 1owiA1 ARG 241 HG3 -0.09 -0.04 -0.03 -0.04 1.67 1.48 1owiA1 ARG 241 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1owiA1 ARG 241 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 1owiA1 SER 242 H -0.17 0.55 -0.07 -0.55 8.46 8.23 1owiA1 SER 242 HA -0.20 0.02 0.41 -0.75 4.49 3.97 1owiA1 SER 242 HB2 -0.28 -0.05 0.06 -0.04 3.95 3.64 1owiA1 SER 242 HB3 -0.16 -0.04 0.10 -0.04 3.93 3.78 1owiA1 HIS 243 H -0.40 0.40 -0.49 -0.55 8.41 7.38 1owiA1 HIS 243 HA -0.28 0.10 0.69 -0.75 4.63 4.38 1owiA1 HIS 243 HB2 -0.93 0.15 0.06 -0.04 3.26 2.50 1owiA1 HIS 243 HB3 -0.53 -0.08 0.14 -0.04 3.20 2.70 1owiA1 HIS 243 HD2 -1.85 0.10 -0.01 -0.04 6.97 5.16 1owiA1 HIS 243 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.60 1owiA1 THR 244 H -0.32 0.28 -0.63 -0.55 8.28 7.06 1owiA1 THR 244 HA -0.70 0.12 0.51 -0.75 4.39 3.57 1owiA1 THR 244 HB -0.81 -0.11 0.01 -0.04 4.32 3.37 1owiA1 THR 244 HG23 -1.56 -0.02 -0.24 -0.04 1.22 -0.64