============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 2 1.000 71.523 57.752 65.575 -99.200 -91.000 TYR 11 0.840 80.675 68.942 56.157 -99.200 -91.000 TYR 16 0.840 88.034 68.973 40.749 -99.200 -91.000 HIS 43 0.900 76.541 43.570 36.265 -99.200 -91.000 HIS 52 0.900 83.739 63.918 49.579 -99.200 -91.000 TYR 53 0.840 92.075 61.272 48.467 -99.200 -91.000 HIS 57 0.900 92.884 61.924 53.498 -99.200 -91.000 TYR 58 0.840 94.732 65.920 46.813 -99.200 -91.000 TYR 60 0.840 100.454 61.028 55.019 -99.200 -91.000 TRP 61 1.040 98.356 61.183 49.872 -99.200 -91.000 TRP6 61 1.020 99.352 59.220 50.747 -99.200 -91.000 PHE 65 1.000 105.484 59.561 48.329 -99.200 -91.000 PHE 72 1.000 101.130 63.273 45.825 -99.200 -91.000 PHE 77 1.000 95.256 60.252 45.847 -99.200 -91.000 TYR 92 0.840 80.012 58.159 62.295 -99.200 -91.000 PHE 97 1.000 77.182 63.950 53.634 -99.200 -91.000 TRP 99 1.040 75.877 68.625 45.695 -99.200 -91.000 TRP6 99 1.020 77.021 67.372 44.055 -99.200 -91.000 TYR 114 0.840 96.365 47.499 38.443 -99.200 -91.000 TYR 118 0.840 101.459 50.749 36.754 -99.200 -91.000 HIS 119 0.900 96.955 60.068 37.835 -99.200 -91.000 PHE 120 1.000 98.523 60.231 42.514 -99.200 -91.000 TRP 137 1.040 83.142 59.642 51.390 -99.200 -91.000 TRP6 137 1.020 84.746 60.858 52.629 -99.200 -91.000 TYR 139 0.840 79.165 60.720 48.798 -99.200 -91.000 TRP 172 1.040 91.210 47.126 52.382 -99.200 -91.000 TRP6 172 1.020 90.370 49.296 52.015 -99.200 -91.000 HIS 173 0.900 94.129 49.863 58.206 -99.200 -91.000 PHE 176 1.000 87.496 35.425 59.582 -99.200 -91.000 TYR 181 0.840 85.685 39.961 58.743 -99.200 -91.000 HIS 182 0.900 76.039 40.519 62.979 -99.200 -91.000 TRP 194 1.040 83.658 47.660 50.047 -99.200 -91.000 TRP6 194 1.020 85.015 48.145 51.914 -99.200 -91.000 PHE 210 1.000 93.505 42.763 51.624 -99.200 -91.000 TRP 215 1.040 101.570 45.499 45.808 -99.200 -91.000 TRP6 215 1.020 103.181 47.216 45.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o65A1 LYS 3 HA -0.68 -0.02 0.21 -0.75 4.32 3.08 1o65A1 PHE 4 H -0.20 0.14 0.07 -0.55 8.34 7.79 1o65A1 PHE 4 HA -0.11 0.17 0.51 -0.75 4.62 4.44 1o65A1 PHE 4 HB2 -0.06 0.02 0.21 -0.04 3.15 3.27 1o65A1 PHE 4 HB3 -0.09 -0.03 0.19 -0.04 3.06 3.09 1o65A1 PHE 4 HD2 -0.10 -0.03 0.01 -0.04 7.28 7.12 1o65A1 PHE 4 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 1o65A1 PHE 4 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 1o65A1 LEU 5 H -0.08 0.37 -0.15 -0.55 8.37 7.97 1o65A1 LEU 5 HA 0.01 0.13 0.48 -0.75 4.35 4.21 1o65A1 LEU 5 HB2 -0.01 0.03 0.10 -0.04 1.64 1.71 1o65A1 LEU 5 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.58 1o65A1 LEU 5 HG -0.05 0.03 -0.04 -0.04 1.64 1.54 1o65A1 LEU 5 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.71 1o65A1 LEU 5 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1o65A1 VAL 6 H -0.04 0.17 -0.17 -0.55 8.24 7.64 1o65A1 VAL 6 HA -0.02 0.08 0.29 -0.75 4.13 3.72 1o65A1 VAL 6 HB -0.03 0.02 -0.03 -0.04 2.12 2.05 1o65A1 VAL 6 HG13 -0.04 0.02 0.03 -0.04 0.97 0.93 1o65A1 VAL 6 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 1o65A1 GLU 7 H 0.01 0.24 -0.41 -0.55 8.60 7.89 1o65A1 GLU 7 HA -0.04 0.07 0.26 -0.75 4.29 3.82 1o65A1 GLU 7 HB2 0.01 0.10 0.13 -0.04 2.09 2.29 1o65A1 GLU 7 HB3 -0.02 0.11 0.07 -0.04 1.99 2.11 1o65A1 GLU 7 HG2 -0.05 -0.07 -0.13 -0.04 2.34 2.05 1o65A1 GLU 7 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 1o65A1 ARG 8 H -0.00 0.27 -0.35 -0.55 8.46 7.82 1o65A1 ARG 8 HA -0.01 0.16 0.66 -0.75 4.34 4.40 1o65A1 ARG 8 HB2 -0.00 0.09 0.10 -0.04 1.90 2.05 1o65A1 ARG 8 HB3 -0.01 -0.02 0.14 -0.04 1.80 1.87 1o65A1 ARG 8 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 1o65A1 ARG 8 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.61 1o65A1 ARG 8 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1o65A1 ARG 8 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1o65A1 GLU 9 H -0.01 0.41 -0.28 -0.55 8.60 8.17 1o65A1 GLU 9 HA -0.01 0.11 0.51 -0.75 4.29 4.14 1o65A1 GLU 9 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 1o65A1 GLU 9 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 1o65A1 GLU 9 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.32 1o65A1 GLU 9 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.22 1o65A1 GLN 10 H -0.01 0.21 -0.37 -0.55 8.47 7.75 1o65A1 GLN 10 HA -0.00 0.10 0.30 -0.75 4.36 4.00 1o65A1 GLN 10 HB2 -0.01 0.09 -0.27 -0.04 2.15 1.92 1o65A1 GLN 10 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.06 1o65A1 GLN 10 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 1o65A1 GLN 10 HG3 -0.01 0.07 -0.15 -0.04 2.39 2.26 1o65A1 GLN 10 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1o65A1 GLN 10 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1o65A1 MET 11 H -0.01 0.11 -0.09 -0.55 8.47 7.93 1o65A1 MET 11 HA -0.14 0.09 0.58 -0.75 4.52 4.30 1o65A1 MET 11 HB2 0.12 -0.08 0.12 -0.04 2.15 2.27 1o65A1 MET 11 HB3 -0.00 0.02 -0.04 -0.04 2.03 1.97 1o65A1 MET 11 HG2 0.03 0.05 0.01 -0.04 2.63 2.68 1o65A1 MET 11 HG3 0.13 -0.03 0.01 -0.04 2.56 2.62 1o65A1 MET 11 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 1o65A1 ARG 12 H -0.33 0.19 0.26 -0.55 8.46 8.03 1o65A1 ARG 12 HA -0.00 0.34 0.94 -0.75 4.34 4.87 1o65A1 ARG 12 HB2 -0.08 0.05 0.11 -0.04 1.90 1.95 1o65A1 ARG 12 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.66 1o65A1 ARG 12 HG2 0.04 -0.05 -0.08 -0.04 1.67 1.54 1o65A1 ARG 12 HG3 0.04 0.09 -0.12 -0.04 1.67 1.63 1o65A1 ARG 12 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.06 1o65A1 ARG 12 HD3 -0.01 0.22 -0.12 -0.04 3.22 3.26 1o65A1 TYR 13 H 0.17 0.60 0.19 -0.55 8.29 8.70 1o65A1 TYR 13 HA 0.05 0.21 0.97 -0.75 4.56 5.04 1o65A1 TYR 13 HB2 0.05 -0.09 0.11 -0.04 3.06 3.09 1o65A1 TYR 13 HB3 0.06 0.06 0.08 -0.04 2.98 3.13 1o65A1 TYR 13 HD2 0.15 0.10 -0.10 -0.04 7.15 7.25 1o65A1 TYR 13 HE2 0.13 -0.01 -0.12 -0.04 6.85 6.82 1o65A1 PRO 14 HA 0.07 0.08 0.51 -0.51 4.44 4.60 1o65A1 PRO 14 HB2 0.06 -0.05 0.06 -0.04 2.28 2.32 1o65A1 PRO 14 HB3 0.06 0.08 0.09 -0.04 2.02 2.21 1o65A1 PRO 14 HG2 0.05 -0.00 0.09 -0.04 2.03 2.12 1o65A1 PRO 14 HG3 0.04 0.06 0.05 -0.04 2.03 2.15 1o65A1 PRO 14 HD2 0.07 0.12 0.22 -0.04 3.68 4.05 1o65A1 PRO 14 HD3 0.03 0.14 -0.17 -0.04 3.65 3.61 1o65A1 VAL 15 H 0.06 0.32 0.17 -0.55 8.24 8.24 1o65A1 VAL 15 HA -0.01 0.25 1.09 -0.75 4.13 4.70 1o65A1 VAL 15 HB -0.15 0.03 -0.27 -0.04 2.12 1.68 1o65A1 VAL 15 HG13 -0.25 0.00 -0.05 -0.04 0.97 0.63 1o65A1 VAL 15 HG23 -0.30 0.01 -0.15 -0.04 0.95 0.47 1o65A1 ASP 16 H 0.01 0.65 0.39 -0.55 8.40 8.90 1o65A1 ASP 16 HA -0.03 0.13 0.87 -0.75 4.63 4.83 1o65A1 ASP 16 HB2 0.14 -0.06 0.17 -0.04 2.71 2.92 1o65A1 ASP 16 HB3 -0.08 0.03 0.01 -0.04 2.70 2.62 1o65A1 VAL 17 H -0.15 0.21 0.24 -0.55 8.24 7.98 1o65A1 VAL 17 HA 0.03 0.44 0.97 -0.75 4.13 4.82 1o65A1 VAL 17 HB 0.01 0.01 0.15 -0.04 2.12 2.24 1o65A1 VAL 17 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 1o65A1 VAL 17 HG23 0.27 -0.01 -0.21 -0.04 0.95 0.97 1o65A1 TYR 18 H 0.16 0.67 0.36 -0.55 8.29 8.92 1o65A1 TYR 18 HA 0.02 0.18 0.82 -0.75 4.56 4.82 1o65A1 TYR 18 HB2 0.00 0.26 0.03 -0.04 3.06 3.31 1o65A1 TYR 18 HB3 0.00 -0.02 -0.27 -0.04 2.98 2.66 1o65A1 TYR 18 HD2 0.00 0.07 -0.41 -0.04 7.15 6.77 1o65A1 TYR 18 HE2 0.02 -0.02 -0.19 -0.04 6.85 6.60 1o65A1 THR 19 H 0.10 0.61 0.22 -0.55 8.28 8.66 1o65A1 THR 19 HA 0.07 0.18 0.61 -0.75 4.39 4.50 1o65A1 THR 19 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 1o65A1 THR 19 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.04 1o65A1 GLY 20 H 0.03 0.25 0.30 -0.55 8.43 8.46 1o65A1 GLY 20 HA2 0.02 0.05 0.42 -0.51 4.01 3.98 1o65A1 GLY 20 HA3 0.01 0.19 0.48 -0.51 4.01 4.18 1o65A1 LYS 21 H -0.00 0.20 0.14 -0.55 8.42 8.20 1o65A1 LYS 21 HA -0.00 0.14 0.73 -0.75 4.32 4.44 1o65A1 ALA 34 HA -0.05 -0.07 0.19 -0.75 4.34 3.66 1o65A1 ALA 34 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1o65A1 LYS 35 H -0.04 0.10 -0.02 -0.55 8.42 7.90 1o65A1 LYS 35 HA 0.03 0.13 0.62 -0.75 4.32 4.34 1o65A1 LYS 35 HB2 0.03 -0.03 -0.15 -0.04 1.87 1.68 1o65A1 LYS 35 HB3 0.11 -0.04 -0.39 -0.04 1.79 1.42 1o65A1 LYS 35 HG2 0.01 -0.09 -0.38 -0.04 1.46 0.96 1o65A1 LYS 35 HG3 -0.03 -0.01 -0.35 -0.04 1.46 1.03 1o65A1 LYS 35 HD2 -0.04 -0.08 -0.27 -0.04 1.69 1.26 1o65A1 LYS 35 HD3 0.02 0.14 -0.34 -0.04 1.68 1.46 1o65A1 LYS 35 HE2 0.02 0.12 -0.25 -0.04 2.99 2.84 1o65A1 LYS 35 HE3 0.05 -0.04 -0.24 -0.04 2.99 2.71 1o65A1 ILE 36 H 0.07 0.76 0.37 -0.55 8.25 8.90 1o65A1 ILE 36 HA 0.13 0.13 0.88 -0.75 4.18 4.56 1o65A1 ILE 36 HB 0.03 0.02 0.16 -0.04 1.89 2.05 1o65A1 ILE 36 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.41 1o65A1 ILE 36 HG13 0.04 0.06 -0.21 -0.04 1.21 1.06 1o65A1 ILE 36 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1o65A1 ILE 36 HD13 0.02 -0.01 0.03 -0.04 0.88 0.88 1o65A1 GLN 37 H 0.11 0.10 0.17 -0.55 8.47 8.31 1o65A1 GLN 37 HA -0.43 0.24 0.62 -0.75 4.36 4.04 1o65A1 GLN 37 HB2 -0.13 0.00 0.12 -0.04 2.15 2.09 1o65A1 GLN 37 HB3 -0.07 -0.07 0.10 -0.04 2.02 1.94 1o65A1 GLN 37 HG2 -0.17 -0.02 -0.18 -0.04 2.40 1.98 1o65A1 GLN 37 HG3 -0.55 0.17 0.15 -0.04 2.39 2.12 1o65A1 GLN 37 HE21 -0.06 -0.03 0.02 -0.04 6.97 6.86 1o65A1 GLN 37 HE22 -0.20 -0.03 0.09 -0.04 7.69 7.51 1o65A1 VAL 38 H -0.19 0.63 0.34 -0.55 8.24 8.47 1o65A1 VAL 38 HA -0.04 0.05 0.81 -0.75 4.13 4.20 1o65A1 VAL 38 HB -0.03 -0.00 0.04 -0.04 2.12 2.09 1o65A1 VAL 38 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1o65A1 VAL 38 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 1o65A1 ASP 39 H -0.03 0.07 0.17 -0.55 8.40 8.06 1o65A1 ASP 39 HA -0.03 0.23 0.92 -0.75 4.63 5.00 1o65A1 ASP 39 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.69 1o65A1 ASP 39 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1o65A1 GLY 40 H -0.02 0.00 0.08 -0.55 8.43 7.94 1o65A1 GLY 40 HA2 -0.02 0.17 0.81 -0.51 4.01 4.47 1o65A1 GLY 40 HA3 -0.02 0.03 0.39 -0.51 4.01 3.90 1o65A1 GLU 41 H -0.04 0.09 0.19 -0.55 8.60 8.29 1o65A1 GLU 41 HA -0.09 0.19 0.86 -0.75 4.29 4.50 1o65A1 GLU 41 HB2 -0.11 0.12 0.18 -0.04 2.09 2.24 1o65A1 GLU 41 HB3 -0.07 -0.07 0.07 -0.04 1.99 1.88 1o65A1 GLU 41 HG2 -0.05 -0.06 0.13 -0.04 2.34 2.32 1o65A1 GLU 41 HG3 -0.06 -0.00 -0.08 -0.04 2.34 2.15 1o65A1 LEU 42 H -0.15 0.61 0.38 -0.55 8.37 8.66 1o65A1 LEU 42 HA -0.07 0.05 0.41 -0.75 4.35 3.99 1o65A1 LEU 42 HB2 -0.05 -0.03 0.15 -0.04 1.64 1.68 1o65A1 LEU 42 HB3 -0.05 0.10 0.00 -0.04 1.64 1.66 1o65A1 LEU 42 HG -0.07 0.01 -0.23 -0.04 1.64 1.32 1o65A1 LEU 42 HD13 -0.00 0.05 -0.11 -0.04 0.93 0.83 1o65A1 LEU 42 HD23 -0.09 0.03 -0.14 -0.04 0.89 0.65 1o65A1 MET 43 H -0.06 0.14 0.15 -0.55 8.47 8.15 1o65A1 MET 43 HA -0.10 0.10 0.52 -0.75 4.52 4.29 1o65A1 MET 43 HB2 -0.05 -0.00 0.08 -0.04 2.15 2.14 1o65A1 MET 43 HB3 -0.04 -0.04 0.16 -0.04 2.03 2.08 1o65A1 MET 43 HG2 -0.03 -0.01 -0.06 -0.04 2.63 2.50 1o65A1 MET 43 HG3 -0.03 0.01 -0.29 -0.04 2.56 2.21 1o65A1 MET 43 HE3 -0.02 0.06 -0.14 -0.04 2.10 1.96 1o65A1 LEU 44 H -0.11 0.76 0.31 -0.55 8.37 8.78 1o65A1 LEU 44 HA -0.02 0.13 0.94 -0.75 4.35 4.64 1o65A1 LEU 44 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.51 1o65A1 LEU 44 HB3 -0.10 0.09 0.22 -0.04 1.64 1.80 1o65A1 LEU 44 HG 0.04 -0.04 -0.25 -0.04 1.64 1.34 1o65A1 LEU 44 HD13 0.09 0.03 -0.24 -0.04 0.93 0.78 1o65A1 LEU 44 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.89 1o65A1 THR 45 H 0.01 0.59 0.16 -0.55 8.28 8.50 1o65A1 THR 45 HA 0.01 0.17 0.89 -0.75 4.39 4.70 1o65A1 THR 45 HB 0.00 -0.00 0.00 -0.04 4.32 4.28 1o65A1 THR 45 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1o65A1 GLU 46 H 0.02 0.13 0.15 -0.55 8.60 8.36 1o65A1 GLU 46 HA 0.05 0.12 0.32 -0.75 4.29 4.03 1o65A1 GLU 46 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 1o65A1 GLU 46 HB3 0.03 -0.09 0.13 -0.04 1.99 2.01 1o65A1 GLU 46 HG2 0.05 0.01 -0.34 -0.04 2.34 2.02 1o65A1 GLU 46 HG3 0.05 0.07 0.07 -0.04 2.34 2.49 1o65A1 LEU 47 H 0.03 -0.03 -0.21 -0.55 8.37 7.62 1o65A1 LEU 47 HA 0.05 0.17 0.63 -0.75 4.35 4.45 1o65A1 LEU 47 HB2 0.03 -0.06 -0.04 -0.04 1.64 1.53 1o65A1 LEU 47 HB3 0.03 0.10 0.01 -0.04 1.64 1.74 1o65A1 LEU 47 HG 0.03 -0.10 -0.05 -0.04 1.64 1.49 1o65A1 LEU 47 HD13 0.03 0.00 -0.03 -0.04 0.93 0.88 1o65A1 LEU 47 HD23 0.04 0.02 -0.17 -0.04 0.89 0.75 1o65A1 GLY 48 H 0.05 0.28 -0.22 -0.55 8.43 7.99 1o65A1 GLY 48 HA2 0.07 0.12 0.22 -0.51 4.01 3.91 1o65A1 GLY 48 HA3 0.05 0.30 0.85 -0.51 4.01 4.70 1o65A1 LEU 49 H 0.06 0.25 0.16 -0.55 8.37 8.30 1o65A1 LEU 49 HA 0.02 0.09 0.79 -0.75 4.35 4.49 1o65A1 LEU 49 HB2 0.07 0.02 0.16 -0.04 1.64 1.85 1o65A1 LEU 49 HB3 0.04 0.08 -0.04 -0.04 1.64 1.68 1o65A1 LEU 49 HG 0.14 -0.04 -0.02 -0.04 1.64 1.67 1o65A1 LEU 49 HD13 0.22 0.01 -0.04 -0.04 0.93 1.08 1o65A1 LEU 49 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 1o65A1 GLU 50 H -0.01 0.55 0.31 -0.55 8.60 8.90 1o65A1 GLU 50 HA 0.00 -0.03 0.46 -0.75 4.29 3.97 1o65A1 GLU 50 HB2 -0.02 -0.00 0.26 -0.04 2.09 2.29 1o65A1 GLU 50 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1o65A1 GLU 50 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 1o65A1 GLU 50 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.30 1o65A1 GLY 51 H 0.01 0.09 0.17 -0.55 8.43 8.15 1o65A1 GLY 51 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1o65A1 GLY 51 HA3 0.01 0.13 0.61 -0.51 4.01 4.25 1o65A1 ASP 52 H 0.02 0.74 -0.16 -0.55 8.40 8.45 1o65A1 ASP 52 HA 0.02 0.05 0.82 -0.75 4.63 4.76 1o65A1 ASP 52 HB2 0.04 -0.05 0.12 -0.04 2.71 2.78 1o65A1 ASP 52 HB3 0.04 0.02 0.10 -0.04 2.70 2.81 1o65A1 GLU 53 H 0.01 0.54 0.39 -0.55 8.60 8.99 1o65A1 GLU 53 HA 0.00 -0.16 0.33 -0.75 4.29 3.71 1o65A1 GLU 53 HB2 -0.00 -0.07 0.21 -0.04 2.09 2.19 1o65A1 GLU 53 HB3 0.00 0.02 0.20 -0.04 1.99 2.18 1o65A1 GLU 53 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1o65A1 GLU 53 HG3 -0.00 0.10 -0.08 -0.04 2.34 2.32 1o65A1 GLN 54 H 0.01 -0.08 0.02 -0.55 8.47 7.87 1o65A1 GLN 54 HA 0.01 0.19 0.62 -0.75 4.36 4.43 1o65A1 GLN 54 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1o65A1 GLN 54 HB3 0.01 -0.47 0.22 -0.04 2.02 1.74 1o65A1 GLN 54 HG2 0.01 -0.09 -0.04 -0.04 2.40 2.24 1o65A1 GLN 54 HG3 0.02 0.36 -0.09 -0.04 2.39 2.64 1o65A1 GLN 54 HE21 0.00 -0.11 0.05 -0.04 6.97 6.87 1o65A1 GLN 54 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1o65A1 ALA 55 H 0.01 0.04 0.04 -0.55 8.40 7.94 1o65A1 ALA 55 HA 0.00 0.17 0.27 -0.75 4.34 4.03 1o65A1 ALA 55 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1o65A1 VAL 59 HA 0.04 -0.09 0.22 -0.75 4.13 3.54 1o65A1 HIS 60 H 0.15 0.03 0.08 -0.55 8.41 8.12 1o65A1 HIS 60 HA 0.04 0.12 0.57 -0.75 4.63 4.60 1o65A1 HIS 60 HB2 0.04 0.02 0.11 -0.04 3.26 3.38 1o65A1 HIS 60 HB3 0.04 -0.16 0.19 -0.04 3.20 3.23 1o65A1 HIS 60 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 1o65A1 HIS 60 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 1o65A1 GLY 61 H 0.19 0.12 0.16 -0.55 8.43 8.35 1o65A1 GLY 61 HA2 0.10 -0.05 0.31 -0.51 4.01 3.86 1o65A1 GLY 61 HA3 0.11 0.15 0.58 -0.51 4.01 4.34 1o65A1 GLY 62 H 0.09 0.03 -0.09 -0.55 8.43 7.91 1o65A1 GLY 62 HA2 0.05 0.17 0.14 -0.51 4.01 3.86 1o65A1 GLY 62 HA3 0.05 0.05 0.24 -0.51 4.01 3.84 1o65A1 PRO 63 HA 0.06 0.24 0.55 -0.51 4.44 4.79 1o65A1 PRO 63 HB2 0.06 0.00 0.04 -0.04 2.28 2.34 1o65A1 PRO 63 HB3 0.06 0.07 0.11 -0.04 2.02 2.22 1o65A1 PRO 63 HG2 0.06 0.02 0.05 -0.04 2.03 2.11 1o65A1 PRO 63 HG3 0.06 0.05 0.03 -0.04 2.03 2.12 1o65A1 PRO 63 HD2 0.08 -0.07 -0.14 -0.04 3.68 3.51 1o65A1 PRO 63 HD3 0.07 0.07 0.10 -0.04 3.65 3.86 1o65A1 ASP 64 H 0.07 0.21 -0.27 -0.55 8.40 7.87 1o65A1 ASP 64 HA 0.07 0.04 0.42 -0.75 4.63 4.40 1o65A1 ASP 64 HB2 0.08 0.22 0.11 -0.04 2.71 3.08 1o65A1 ASP 64 HB3 0.06 -0.05 0.12 -0.04 2.70 2.78 1o65A1 ARG 65 H 0.07 0.50 -0.49 -0.55 8.46 7.99 1o65A1 ARG 65 HA 0.07 0.08 0.71 -0.75 4.34 4.45 1o65A1 ARG 65 HB2 0.06 -0.03 0.12 -0.04 1.90 2.02 1o65A1 ARG 65 HB3 0.07 -0.04 -0.08 -0.04 1.80 1.71 1o65A1 ARG 65 HG2 0.07 0.05 -0.18 -0.04 1.67 1.57 1o65A1 ARG 65 HG3 0.06 0.07 -0.05 -0.04 1.67 1.71 1o65A1 ARG 65 HD2 0.06 0.00 -0.08 -0.04 3.22 3.16 1o65A1 ARG 65 HD3 0.08 -0.06 -0.12 -0.04 3.22 3.08 1o65A1 ALA 66 H 0.10 0.34 0.05 -0.55 8.40 8.33 1o65A1 ALA 66 HA 0.07 0.28 0.35 -0.75 4.34 4.29 1o65A1 ALA 66 HB3 0.10 -0.00 -0.04 -0.04 1.41 1.42 1o65A1 LEU 67 H 0.16 0.24 -0.08 -0.55 8.37 8.14 1o65A1 LEU 67 HA 0.10 0.20 0.90 -0.75 4.35 4.81 1o65A1 LEU 67 HB2 0.26 -0.07 -0.06 -0.04 1.64 1.73 1o65A1 LEU 67 HB3 0.15 -0.01 -0.19 -0.04 1.64 1.55 1o65A1 LEU 67 HG 0.14 0.04 -0.47 -0.04 1.64 1.31 1o65A1 LEU 67 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.76 1o65A1 LEU 67 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 1o65A1 CYS 68 H 0.05 0.17 0.21 -0.55 8.50 8.38 1o65A1 CYS 68 HA 0.00 0.24 0.86 -0.75 4.58 4.93 1o65A1 CYS 68 HB2 0.01 0.10 -0.09 -0.04 2.97 2.95 1o65A1 CYS 68 HB3 -0.00 -0.03 0.10 -0.04 2.97 3.00 1o65A1 HIS 69 H -0.25 0.68 0.37 -0.55 8.41 8.67 1o65A1 HIS 69 HA -0.23 0.19 1.05 -0.75 4.63 4.88 1o65A1 HIS 69 HB2 -0.36 0.03 -0.10 -0.04 3.26 2.79 1o65A1 HIS 69 HB3 -2.09 -0.14 0.06 -0.04 3.20 0.99 1o65A1 HIS 69 HD2 -0.65 -0.09 -0.49 -0.04 6.97 5.69 1o65A1 HIS 69 HE1 -0.11 0.03 -0.21 -0.04 7.75 7.42 1o65A1 TYR 70 H -0.19 0.59 0.25 -0.55 8.29 8.39 1o65A1 TYR 70 HA -0.33 0.16 0.88 -0.75 4.56 4.51 1o65A1 TYR 70 HB2 -0.11 0.03 -0.24 -0.04 3.06 2.70 1o65A1 TYR 70 HB3 -0.06 -0.08 -0.03 -0.04 2.98 2.77 1o65A1 TYR 70 HD2 -0.29 0.04 -0.17 -0.04 7.15 6.68 1o65A1 TYR 70 HE2 -0.41 0.03 -0.22 -0.04 6.85 6.21 1o65A1 PRO 71 HA -0.14 0.12 0.72 -0.51 4.44 4.63 1o65A1 PRO 71 HB2 -0.91 -0.17 0.12 -0.04 2.28 1.28 1o65A1 PRO 71 HB3 -0.26 0.21 0.20 -0.04 2.02 2.12 1o65A1 PRO 71 HG2 -0.32 -0.10 0.14 -0.04 2.03 1.71 1o65A1 PRO 71 HG3 -0.13 0.18 0.07 -0.04 2.03 2.11 1o65A1 PRO 71 HD2 -0.93 0.11 0.16 -0.04 3.68 2.98 1o65A1 PRO 71 HD3 -0.71 0.18 0.08 -0.04 3.65 3.17 1o65A1 ARG 72 H -0.03 0.58 0.41 -0.55 8.46 8.88 1o65A1 ARG 72 HA 0.17 0.07 0.47 -0.75 4.34 4.30 1o65A1 ARG 72 HB2 0.08 0.07 0.09 -0.04 1.90 2.10 1o65A1 ARG 72 HB3 0.19 -0.01 0.03 -0.04 1.80 1.98 1o65A1 ARG 72 HG2 0.32 -0.04 0.06 -0.04 1.67 1.97 1o65A1 ARG 72 HG3 0.14 0.01 0.08 -0.04 1.67 1.86 1o65A1 ARG 72 HD2 0.16 0.00 -0.01 -0.04 3.22 3.33 1o65A1 ARG 72 HD3 0.16 0.02 -0.02 -0.04 3.22 3.34 1o65A1 GLU 73 H -0.15 0.10 -0.14 -0.55 8.60 7.86 1o65A1 GLU 73 HA -0.03 0.08 0.45 -0.75 4.29 4.03 1o65A1 GLU 73 HB2 -0.32 -0.01 0.04 -0.04 2.09 1.75 1o65A1 GLU 73 HB3 -0.10 0.05 0.02 -0.04 1.99 1.91 1o65A1 GLU 73 HG2 -0.07 0.04 0.01 -0.04 2.34 2.28 1o65A1 GLU 73 HG3 -0.04 0.05 0.08 -0.04 2.34 2.39 1o65A1 HIS 74 H -0.54 0.39 -0.39 -0.55 8.41 7.32 1o65A1 HIS 74 HA -0.26 0.01 0.20 -0.75 4.63 3.83 1o65A1 HIS 74 HB2 -0.45 0.13 -0.05 -0.04 3.26 2.85 1o65A1 HIS 74 HB3 -0.22 0.02 0.02 -0.04 3.20 2.98 1o65A1 HIS 74 HD2 -1.31 0.10 -0.11 -0.04 6.97 5.60 1o65A1 HIS 74 HE1 -0.18 -0.05 -0.00 -0.04 7.75 7.47 1o65A1 TYR 75 H 0.04 0.41 -0.26 -0.55 8.29 7.93 1o65A1 TYR 75 HA 0.53 0.03 0.54 -0.75 4.56 4.91 1o65A1 TYR 75 HB2 0.21 0.07 0.11 -0.04 3.06 3.40 1o65A1 TYR 75 HB3 0.30 0.28 0.04 -0.04 2.98 3.55 1o65A1 TYR 75 HD2 0.49 0.00 -0.04 -0.04 7.15 7.56 1o65A1 TYR 75 HE2 0.46 0.01 -0.16 -0.04 6.85 7.12 1o65A1 LEU 76 H 0.16 0.31 -0.10 -0.55 8.37 8.19 1o65A1 LEU 76 HA 0.10 0.06 0.45 -0.75 4.35 4.21 1o65A1 LEU 76 HB2 0.04 0.10 0.17 -0.04 1.64 1.91 1o65A1 LEU 76 HB3 0.03 -0.02 0.01 -0.04 1.64 1.63 1o65A1 LEU 76 HG 0.10 0.03 0.10 -0.04 1.64 1.82 1o65A1 LEU 76 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 1o65A1 LEU 76 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 1o65A1 TYR 77 H 0.02 0.23 -0.17 -0.55 8.29 7.82 1o65A1 TYR 77 HA -0.21 0.03 0.35 -0.75 4.56 3.97 1o65A1 TYR 77 HB2 -0.31 -0.04 0.06 -0.04 3.06 2.72 1o65A1 TYR 77 HB3 -0.62 0.11 0.11 -0.04 2.98 2.54 1o65A1 TYR 77 HD2 -1.28 0.02 -0.12 -0.04 7.15 5.73 1o65A1 TYR 77 HE2 -0.84 -0.00 -0.07 -0.04 6.85 5.90 1o65A1 TRP 78 H -0.09 0.50 -0.14 -0.55 7.97 7.70 1o65A1 TRP 78 HA -0.39 0.01 0.42 -0.75 4.62 3.91 1o65A1 TRP 78 HB2 -0.24 0.04 0.13 -0.04 3.23 3.12 1o65A1 TRP 78 HB3 -1.34 -0.02 -0.01 -0.04 3.23 1.81 1o65A1 TRP 78 HD1 0.35 -0.06 -0.20 -0.04 7.22 7.27 1o65A1 TRP 78 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.07 1o65A1 TRP 78 HE3 -0.05 -0.01 -0.05 -0.04 7.59 7.44 1o65A1 TRP 78 HZ2 -0.05 0.06 -0.04 -0.04 7.44 7.36 1o65A1 TRP 78 HZ3 0.21 -0.01 -0.09 -0.04 7.13 7.20 1o65A1 TRP 78 HH2 0.10 -0.00 -0.36 -0.04 7.19 6.89 1o65A1 ALA 79 H 0.07 0.80 -0.02 -0.55 8.40 8.70 1o65A1 ALA 79 HA 0.05 0.03 0.29 -0.75 4.34 3.95 1o65A1 ALA 79 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 1o65A1 ARG 80 H -0.13 0.52 -0.28 -0.55 8.46 8.02 1o65A1 ARG 80 HA -0.08 0.01 0.48 -0.75 4.34 3.99 1o65A1 ARG 80 HB2 -0.09 -0.03 0.06 -0.04 1.90 1.80 1o65A1 ARG 80 HB3 -0.24 0.11 0.06 -0.04 1.80 1.70 1o65A1 ARG 80 HG2 -0.16 0.01 0.00 -0.04 1.67 1.48 1o65A1 ARG 80 HG3 -0.08 -0.05 0.05 -0.04 1.67 1.54 1o65A1 ARG 80 HD2 -0.16 0.02 -0.06 -0.04 3.22 2.97 1o65A1 ARG 80 HD3 -0.08 -0.05 -0.02 -0.04 3.22 3.03 1o65A1 GLU 81 H -0.37 0.36 -0.34 -0.55 8.60 7.71 1o65A1 GLU 81 HA -0.42 0.07 0.81 -0.75 4.29 4.00 1o65A1 GLU 81 HB2 -0.51 0.07 0.13 -0.04 2.09 1.73 1o65A1 GLU 81 HB3 -0.81 -0.10 0.04 -0.04 1.99 1.07 1o65A1 GLU 81 HG2 -1.15 0.17 -0.02 -0.04 2.34 1.30 1o65A1 GLU 81 HG3 -1.43 -0.10 -0.06 -0.04 2.34 0.71 1o65A1 PHE 82 H -0.13 0.51 -0.20 -0.55 8.34 7.97 1o65A1 PHE 82 HA 0.02 0.12 0.78 -0.75 4.62 4.79 1o65A1 PHE 82 HB2 0.02 0.06 0.06 -0.04 3.15 3.25 1o65A1 PHE 82 HB3 0.14 -0.12 0.08 -0.04 3.06 3.13 1o65A1 PHE 82 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.19 1o65A1 PHE 82 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.30 1o65A1 PHE 82 HZ 0.09 -0.07 -0.09 -0.04 7.32 7.21 1o65A1 PRO 83 HA 0.09 0.14 0.51 -0.51 4.44 4.67 1o65A1 PRO 83 HB2 0.05 -0.03 0.02 -0.04 2.28 2.28 1o65A1 PRO 83 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 1o65A1 PRO 83 HG2 0.05 -0.06 0.05 -0.04 2.03 2.03 1o65A1 PRO 83 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 1o65A1 PRO 83 HD2 0.07 0.07 -0.01 -0.04 3.68 3.77 1o65A1 PRO 83 HD3 -0.04 0.26 -0.36 -0.04 3.65 3.47 1o65A1 GLU 84 H 0.12 0.14 -0.20 -0.55 8.60 8.12 1o65A1 GLU 84 HA 0.08 0.04 0.37 -0.75 4.29 4.01 1o65A1 GLU 84 HB2 0.12 -0.02 0.03 -0.04 2.09 2.19 1o65A1 GLU 84 HB3 0.09 0.06 -0.18 -0.04 1.99 1.92 1o65A1 GLU 84 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 1o65A1 GLU 84 HG3 0.06 0.00 0.07 -0.04 2.34 2.43 1o65A1 GLN 85 H 0.22 0.39 -0.37 -0.55 8.47 8.17 1o65A1 GLN 85 HA 0.10 0.15 0.66 -0.75 4.36 4.51 1o65A1 GLN 85 HB2 0.06 -0.05 0.22 -0.04 2.15 2.34 1o65A1 GLN 85 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 1o65A1 GLN 85 HG2 0.31 0.09 0.03 -0.04 2.40 2.79 1o65A1 GLN 85 HG3 0.26 -0.00 0.03 -0.04 2.39 2.64 1o65A1 GLN 85 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.91 1o65A1 GLN 85 HE22 -0.03 0.14 0.01 -0.04 7.69 7.78 1o65A1 ALA 86 H 0.17 0.48 -0.07 -0.55 8.40 8.43 1o65A1 ALA 86 HA 0.43 0.05 0.29 -0.75 4.34 4.35 1o65A1 ALA 86 HB3 0.14 0.02 0.14 -0.04 1.41 1.67 1o65A1 GLU 87 H 0.10 0.11 -0.32 -0.55 8.60 7.94 1o65A1 GLU 87 HA 0.06 0.08 0.30 -0.75 4.29 3.98 1o65A1 GLU 87 HB2 -0.01 0.06 -0.25 -0.04 2.09 1.86 1o65A1 GLU 87 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1o65A1 GLU 87 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 1o65A1 GLU 87 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.31 1o65A1 LEU 88 H 0.01 0.38 -0.25 -0.55 8.37 7.97 1o65A1 LEU 88 HA -0.13 0.09 0.62 -0.75 4.35 4.18 1o65A1 LEU 88 HB2 -0.52 0.12 0.06 -0.04 1.64 1.26 1o65A1 LEU 88 HB3 -0.25 -0.03 0.08 -0.04 1.64 1.40 1o65A1 LEU 88 HG -0.07 -0.08 0.05 -0.04 1.64 1.50 1o65A1 LEU 88 HD13 -0.11 -0.01 0.07 -0.04 0.93 0.84 1o65A1 LEU 88 HD23 -0.15 0.00 0.01 -0.04 0.89 0.70 1o65A1 PHE 89 H 0.20 0.31 -0.39 -0.55 8.34 7.91 1o65A1 PHE 89 HA 0.17 0.07 0.53 -0.75 4.62 4.65 1o65A1 PHE 89 HB2 0.24 0.11 0.16 -0.04 3.15 3.62 1o65A1 PHE 89 HB3 0.57 -0.11 0.12 -0.04 3.06 3.60 1o65A1 PHE 89 HD2 0.24 0.01 -0.12 -0.04 7.28 7.38 1o65A1 PHE 89 HE2 -0.42 -0.01 -0.11 -0.04 7.38 6.80 1o65A1 PHE 89 HZ -0.31 -0.03 -0.09 -0.04 7.32 6.86 1o65A1 VAL 90 H -0.22 0.59 -0.01 -0.55 8.24 8.05 1o65A1 VAL 90 HA -0.54 0.06 0.76 -0.75 4.13 3.65 1o65A1 VAL 90 HB -0.12 -0.02 0.09 -0.04 2.12 2.02 1o65A1 VAL 90 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1o65A1 VAL 90 HG23 -0.09 0.04 -0.11 -0.04 0.95 0.75 1o65A1 ALA 91 H -0.29 0.10 0.10 -0.55 8.40 7.76 1o65A1 ALA 91 HA -0.01 -0.13 0.54 -0.75 4.34 4.00 1o65A1 ALA 91 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1o65A1 PRO 92 HA -0.14 -0.07 0.30 -0.51 4.44 4.02 1o65A1 PRO 92 HB2 -0.24 0.03 0.05 -0.04 2.28 2.08 1o65A1 PRO 92 HB3 -0.99 0.06 -0.08 -0.04 2.02 0.97 1o65A1 PRO 92 HG2 -0.19 -0.09 0.04 -0.04 2.03 1.75 1o65A1 PRO 92 HG3 -0.28 0.09 -0.10 -0.04 2.03 1.69 1o65A1 PRO 92 HD2 -0.19 0.14 0.28 -0.04 3.68 3.88 1o65A1 PRO 92 HD3 -0.55 0.08 -0.13 -0.04 3.65 3.01 1o65A1 ALA 93 H -0.05 0.62 0.27 -0.55 8.40 8.70 1o65A1 ALA 93 HA -0.15 0.09 0.22 -0.75 4.34 3.75 1o65A1 ALA 93 HB3 0.06 0.02 0.14 -0.04 1.41 1.58 1o65A1 PHE 94 H 0.25 -0.03 -0.39 -0.55 8.34 7.61 1o65A1 PHE 94 HA -0.11 0.18 0.64 -0.75 4.62 4.57 1o65A1 PHE 94 HB2 -0.55 -0.09 -0.05 -0.04 3.15 2.41 1o65A1 PHE 94 HB3 -0.52 0.05 0.06 -0.04 3.06 2.61 1o65A1 PHE 94 HD2 -0.08 -0.03 -0.08 -0.04 7.28 7.04 1o65A1 PHE 94 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 1o65A1 PHE 94 HZ -1.12 -0.01 -0.09 -0.04 7.32 6.05 1o65A1 GLY 95 H -0.14 0.72 -0.32 -0.55 8.43 8.15 1o65A1 GLY 95 HA2 -0.13 0.06 0.18 -0.51 4.01 3.62 1o65A1 GLY 95 HA3 -0.12 0.08 0.47 -0.51 4.01 3.94 1o65A1 GLU 96 H -0.02 -0.08 -0.35 -0.55 8.60 7.60 1o65A1 GLU 96 HA -0.02 0.05 0.09 -0.75 4.29 3.65 1o65A1 GLU 96 HB2 -0.06 0.04 -0.05 -0.04 2.09 1.99 1o65A1 GLU 96 HB3 0.03 -0.02 -0.21 -0.04 1.99 1.75 1o65A1 GLU 96 HG2 -0.07 0.05 -0.26 -0.04 2.34 2.02 1o65A1 GLU 96 HG3 0.02 0.07 -0.26 -0.04 2.34 2.13 1o65A1 ASN 97 H -0.01 0.46 0.39 -0.55 8.53 8.82 1o65A1 ASN 97 HA 0.11 0.36 1.00 -0.75 4.76 5.48 1o65A1 ASN 97 HB2 0.03 -0.07 0.19 -0.04 2.88 2.99 1o65A1 ASN 97 HB3 0.09 -0.02 0.18 -0.04 2.79 3.00 1o65A1 ASN 97 HD21 0.05 -0.01 0.08 -0.04 7.03 7.10 1o65A1 ASN 97 HD22 0.07 0.36 0.21 -0.04 7.74 8.34 1o65A1 LEU 98 H -0.13 0.39 0.32 -0.55 8.37 8.40 1o65A1 LEU 98 HA -0.16 0.40 1.09 -0.75 4.35 4.93 1o65A1 LEU 98 HB2 -0.62 -0.09 0.05 -0.04 1.64 0.93 1o65A1 LEU 98 HB3 -0.62 0.02 -0.11 -0.04 1.64 0.89 1o65A1 LEU 98 HG -0.21 -0.06 -0.20 -0.04 1.64 1.13 1o65A1 LEU 98 HD13 -0.58 -0.00 -0.19 -0.04 0.93 0.12 1o65A1 LEU 98 HD23 -0.51 0.06 -0.21 -0.04 0.89 0.18 1o65A1 SER 99 H -0.07 0.78 0.34 -0.55 8.46 8.96 1o65A1 SER 99 HA -0.09 0.22 1.09 -0.75 4.49 4.95 1o65A1 SER 99 HB2 0.16 -0.01 -0.15 -0.04 3.95 3.91 1o65A1 SER 99 HB3 0.27 0.02 0.09 -0.04 3.93 4.27 1o65A1 THR 100 H 0.02 0.20 0.30 -0.55 8.28 8.26 1o65A1 THR 100 HA 0.06 0.27 0.91 -0.75 4.39 4.87 1o65A1 THR 100 HB 0.12 0.15 0.12 -0.04 4.32 4.68 1o65A1 THR 100 HG23 0.03 0.08 -0.23 -0.04 1.22 1.06 1o65A1 ASP 101 H 0.11 0.40 0.27 -0.55 8.40 8.64 1o65A1 ASP 101 HA 0.04 0.03 0.94 -0.75 4.63 4.89 1o65A1 ASP 101 HB2 0.09 0.09 0.10 -0.04 2.71 2.95 1o65A1 ASP 101 HB3 0.07 0.00 0.10 -0.04 2.70 2.83 1o65A1 GLY 102 H 0.04 0.10 0.11 -0.55 8.43 8.14 1o65A1 GLY 102 HA2 0.10 0.02 0.33 -0.51 4.01 3.95 1o65A1 GLY 102 HA3 0.25 0.22 0.42 -0.51 4.01 4.39 1o65A1 LEU 103 H -0.01 0.11 -0.44 -0.55 8.37 7.48 1o65A1 LEU 103 HA -0.15 0.20 0.84 -0.75 4.35 4.50 1o65A1 LEU 103 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.43 1o65A1 LEU 103 HB3 -0.08 -0.00 -0.14 -0.04 1.64 1.38 1o65A1 LEU 103 HG -1.12 0.04 -0.36 -0.04 1.64 0.17 1o65A1 LEU 103 HD13 -0.42 0.00 -0.16 -0.04 0.93 0.32 1o65A1 LEU 103 HD23 -0.56 0.03 -0.07 -0.04 0.89 0.25 1o65A1 THR 104 H -0.11 0.19 0.02 -0.55 8.28 7.84 1o65A1 THR 104 HA 0.15 0.29 0.93 -0.75 4.39 5.00 1o65A1 THR 104 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 1o65A1 THR 104 HG23 -0.07 0.03 -0.22 -0.04 1.22 0.91 1o65A1 GLU 105 H 0.12 0.24 0.16 -0.55 8.60 8.57 1o65A1 GLU 105 HA -0.21 0.11 0.46 -0.75 4.29 3.91 1o65A1 GLU 105 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 1o65A1 GLU 105 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 1o65A1 GLU 105 HG2 0.12 0.29 0.17 -0.04 2.34 2.88 1o65A1 GLU 105 HG3 0.25 0.00 0.08 -0.04 2.34 2.64 1o65A1 SER 106 H -0.08 0.07 -0.22 -0.55 8.46 7.67 1o65A1 SER 106 HA -0.19 0.10 0.78 -0.75 4.49 4.43 1o65A1 SER 106 HB2 -0.08 0.08 0.07 -0.04 3.95 3.97 1o65A1 SER 106 HB3 -0.08 0.04 0.06 -0.04 3.93 3.91 1o65A1 ASN 107 H -0.17 0.15 -0.25 -0.55 8.53 7.71 1o65A1 ASN 107 HA -0.05 0.29 0.87 -0.75 4.76 5.12 1o65A1 ASN 107 HB2 0.04 0.05 0.16 -0.04 2.88 3.09 1o65A1 ASN 107 HB3 -0.02 0.00 -0.08 -0.04 2.79 2.65 1o65A1 ASN 107 HD21 0.01 0.44 0.16 -0.04 7.03 7.60 1o65A1 ASN 107 HD22 0.06 0.01 0.05 -0.04 7.74 7.81 1o65A1 VAL 108 H -0.37 0.20 -0.07 -0.55 8.24 7.45 1o65A1 VAL 108 HA -0.18 0.19 0.85 -0.75 4.13 4.24 1o65A1 VAL 108 HB -1.10 -0.01 0.07 -0.04 2.12 1.04 1o65A1 VAL 108 HG13 -1.14 -0.00 -0.17 -0.04 0.97 -0.39 1o65A1 VAL 108 HG23 -0.61 -0.02 -0.13 -0.04 0.95 0.15 1o65A1 TYR 109 H 0.07 0.19 0.03 -0.55 8.29 8.04 1o65A1 TYR 109 HA -0.19 0.05 0.98 -0.75 4.56 4.65 1o65A1 TYR 109 HB2 -0.11 -0.05 -0.02 -0.04 3.06 2.84 1o65A1 TYR 109 HB3 -0.09 0.14 -0.17 -0.04 2.98 2.82 1o65A1 TYR 109 HD2 -0.09 -0.05 -0.43 -0.04 7.15 6.53 1o65A1 TYR 109 HE2 -0.07 0.04 -0.14 -0.04 6.85 6.63 1o65A1 MET 110 H -0.09 0.71 0.25 -0.55 8.47 8.79 1o65A1 MET 110 HA -0.15 -0.01 0.27 -0.75 4.52 3.87 1o65A1 MET 110 HB2 -0.05 -0.08 0.09 -0.04 2.15 2.07 1o65A1 MET 110 HB3 -0.09 0.17 -0.10 -0.04 2.03 1.97 1o65A1 MET 110 HG2 -0.16 0.03 -0.22 -0.04 2.63 2.24 1o65A1 MET 110 HG3 -0.12 -0.00 -0.08 -0.04 2.56 2.32 1o65A1 MET 110 HE3 -0.26 0.03 -0.24 -0.04 2.10 1.58 1o65A1 GLY 111 H -0.06 0.45 0.17 -0.55 8.43 8.44 1o65A1 GLY 111 HA2 -0.01 0.06 0.13 -0.51 4.01 3.69 1o65A1 GLY 111 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 1o65A1 ASP 112 H -0.02 0.43 -0.17 -0.55 8.40 8.09 1o65A1 ASP 112 HA -0.07 0.12 0.48 -0.75 4.63 4.40 1o65A1 ASP 112 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 1o65A1 ASP 112 HB3 -0.25 0.01 -0.01 -0.04 2.70 2.41 1o65A1 ILE 113 H -0.11 0.47 0.41 -0.55 8.25 8.48 1o65A1 ILE 113 HA 0.15 0.37 1.20 -0.75 4.18 5.14 1o65A1 ILE 113 HB -0.02 -0.14 0.23 -0.04 1.89 1.91 1o65A1 ILE 113 HG12 0.06 -0.01 -0.07 -0.04 1.49 1.42 1o65A1 ILE 113 HG13 0.01 0.26 -0.16 -0.04 1.21 1.28 1o65A1 ILE 113 HG23 0.06 0.00 -0.14 -0.04 0.93 0.81 1o65A1 ILE 113 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.76 1o65A1 PHE 114 H 0.35 0.65 0.28 -0.55 8.34 9.07 1o65A1 PHE 114 HA 0.08 0.23 1.05 -0.75 4.62 5.22 1o65A1 PHE 114 HB2 0.05 -0.05 -0.06 -0.04 3.15 3.05 1o65A1 PHE 114 HB3 0.07 0.06 -0.16 -0.04 3.06 2.99 1o65A1 PHE 114 HD2 0.17 0.02 -0.44 -0.04 7.28 6.99 1o65A1 PHE 114 HE2 0.07 0.01 -0.18 -0.04 7.38 7.23 1o65A1 PHE 114 HZ -0.11 -0.02 -0.11 -0.04 7.32 7.04 1o65A1 ARG 115 H 0.19 0.69 0.35 -0.55 8.46 9.14 1o65A1 ARG 115 HA 0.16 0.25 0.90 -0.75 4.34 4.90 1o65A1 ARG 115 HB2 0.09 -0.04 0.09 -0.04 1.90 2.00 1o65A1 ARG 115 HB3 0.12 -0.02 0.16 -0.04 1.80 2.01 1o65A1 ARG 115 HG2 0.12 -0.06 -0.18 -0.04 1.67 1.51 1o65A1 ARG 115 HG3 0.09 0.19 0.00 -0.04 1.67 1.92 1o65A1 ARG 115 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 1o65A1 ARG 115 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 1o65A1 TRP 116 H 0.24 0.65 -0.09 -0.55 7.97 8.23 1o65A1 TRP 116 HA 0.04 0.26 0.59 -0.75 4.62 4.76 1o65A1 TRP 116 HB2 0.00 -0.01 -0.22 -0.04 3.23 2.95 1o65A1 TRP 116 HB3 -0.01 -0.06 -0.03 -0.04 3.23 3.08 1o65A1 TRP 116 HD1 0.02 0.13 -0.30 -0.04 7.22 7.03 1o65A1 TRP 116 HE1 -0.01 0.54 0.08 -0.04 10.20 10.77 1o65A1 TRP 116 HE3 -0.08 -0.02 -0.15 -0.04 7.59 7.30 1o65A1 TRP 116 HZ2 -0.04 0.06 -0.25 -0.04 7.44 7.17 1o65A1 TRP 116 HZ3 -0.06 -0.01 -0.14 -0.04 7.13 6.88 1o65A1 TRP 116 HH2 -0.05 0.02 -0.15 -0.04 7.19 6.96 1o65A1 GLY 117 H 0.17 0.23 -0.01 -0.55 8.43 8.27 1o65A1 GLY 117 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1o65A1 GLY 117 HA3 -0.20 0.01 0.42 -0.51 4.01 3.73 1o65A1 GLU 118 H -0.15 0.77 0.41 -0.55 8.60 9.09 1o65A1 GLU 118 HA -0.02 0.13 0.65 -0.75 4.29 4.30 1o65A1 GLU 118 HB2 -0.07 -0.17 0.17 -0.04 2.09 1.97 1o65A1 GLU 118 HB3 -0.04 -0.00 0.22 -0.04 1.99 2.14 1o65A1 GLU 118 HG2 -0.09 0.10 0.16 -0.04 2.34 2.46 1o65A1 GLU 118 HG3 -0.07 -0.21 0.16 -0.04 2.34 2.18 1o65A1 ALA 119 H -0.05 0.66 -0.17 -0.55 8.40 8.30 1o65A1 ALA 119 HA 0.02 0.36 0.68 -0.75 4.34 4.65 1o65A1 ALA 119 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 1o65A1 LEU 120 H 0.08 0.50 0.24 -0.55 8.37 8.64 1o65A1 LEU 120 HA 0.13 0.30 0.90 -0.75 4.35 4.92 1o65A1 LEU 120 HB2 0.06 -0.13 0.12 -0.04 1.64 1.65 1o65A1 LEU 120 HB3 0.08 0.01 -0.00 -0.04 1.64 1.68 1o65A1 LEU 120 HG 0.05 0.06 -0.33 -0.04 1.64 1.39 1o65A1 LEU 120 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1o65A1 LEU 120 HD23 0.07 0.02 -0.01 -0.04 0.89 0.94 1o65A1 ILE 121 H 0.17 0.70 0.31 -0.55 8.25 8.89 1o65A1 ILE 121 HA 0.14 0.14 1.08 -0.75 4.18 4.80 1o65A1 ILE 121 HB 0.03 0.04 0.02 -0.04 1.89 1.93 1o65A1 ILE 121 HG12 0.08 0.09 -0.06 -0.04 1.49 1.56 1o65A1 ILE 121 HG13 0.09 -0.07 -0.20 -0.04 1.21 0.99 1o65A1 ILE 121 HG23 0.13 -0.01 -0.25 -0.04 0.93 0.76 1o65A1 ILE 121 HD13 -1.02 -0.01 -0.20 -0.04 0.88 -0.38 1o65A1 GLN 122 H 0.25 0.65 0.32 -0.55 8.47 9.14 1o65A1 GLN 122 HA 0.26 0.42 1.05 -0.75 4.36 5.34 1o65A1 GLN 122 HB2 0.11 -0.04 -0.16 -0.04 2.15 2.02 1o65A1 GLN 122 HB3 0.11 -0.07 -0.01 -0.04 2.02 2.01 1o65A1 GLN 122 HG2 0.06 0.14 -0.37 -0.04 2.40 2.18 1o65A1 GLN 122 HG3 0.07 0.18 -0.32 -0.04 2.39 2.28 1o65A1 GLN 122 HE21 0.00 -0.11 -0.07 -0.04 6.97 6.75 1o65A1 GLN 122 HE22 0.01 0.44 -0.05 -0.04 7.69 8.05 1o65A1 VAL 123 H 0.17 0.58 0.15 -0.55 8.24 8.59 1o65A1 VAL 123 HA -0.17 0.20 0.52 -0.75 4.13 3.93 1o65A1 VAL 123 HB -0.11 -0.13 0.21 -0.04 2.12 2.06 1o65A1 VAL 123 HG13 -0.33 -0.00 -0.20 -0.04 0.97 0.40 1o65A1 VAL 123 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.68 1o65A1 SER 124 H -0.08 0.48 0.35 -0.55 8.46 8.67 1o65A1 SER 124 HA -0.06 0.39 0.89 -0.75 4.49 4.95 1o65A1 SER 124 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 1o65A1 SER 124 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.87 1o65A1 GLN 125 H -0.19 0.23 0.23 -0.55 8.47 8.19 1o65A1 GLN 125 HA -0.66 0.07 0.41 -0.75 4.36 3.42 1o65A1 GLN 125 HB2 -1.85 0.09 0.13 -0.04 2.15 0.48 1o65A1 GLN 125 HB3 -0.68 0.01 0.02 -0.04 2.02 1.34 1o65A1 GLN 125 HG2 -0.17 -0.05 -0.17 -0.04 2.40 1.97 1o65A1 GLN 125 HG3 -0.24 0.05 -0.27 -0.04 2.39 1.89 1o65A1 GLN 125 HE21 0.41 -0.08 -0.04 -0.04 6.97 7.22 1o65A1 GLN 125 HE22 0.11 0.28 0.02 -0.04 7.69 8.06 1o65A1 PRO 126 HA 0.00 0.10 0.68 -0.51 4.44 4.72 1o65A1 PRO 126 HB2 0.06 0.12 0.02 -0.04 2.28 2.44 1o65A1 PRO 126 HB3 -0.01 0.02 0.18 -0.04 2.02 2.17 1o65A1 PRO 126 HG2 -0.62 0.08 -0.08 -0.04 2.03 1.37 1o65A1 PRO 126 HG3 -0.37 -0.01 0.10 -0.04 2.03 1.71 1o65A1 PRO 126 HD2 -2.63 0.13 0.17 -0.04 3.68 1.32 1o65A1 PRO 126 HD3 -0.89 0.09 0.13 -0.04 3.65 2.94 1o65A1 ARG 127 H 0.14 0.54 -0.09 -0.55 8.46 8.50 1o65A1 ARG 127 HA 0.13 0.04 0.60 -0.75 4.34 4.36 1o65A1 ARG 127 HB2 0.04 -0.11 -0.22 -0.04 1.90 1.57 1o65A1 ARG 127 HB3 0.10 0.27 -0.15 -0.04 1.80 1.98 1o65A1 ARG 127 HG2 0.07 -0.05 -0.08 -0.04 1.67 1.56 1o65A1 ARG 127 HG3 0.02 -0.01 -0.11 -0.04 1.67 1.53 1o65A1 ARG 127 HD2 0.04 0.16 -0.15 -0.04 3.22 3.23 1o65A1 ARG 127 HD3 0.05 -0.09 -0.75 -0.04 3.22 2.39 1o65A1 SER 128 H 0.24 0.13 -0.00 -0.55 8.46 8.28 1o65A1 SER 128 HA 0.32 0.16 0.57 -0.75 4.49 4.79 1o65A1 SER 128 HB2 0.31 -0.04 0.09 -0.04 3.95 4.27 1o65A1 SER 128 HB3 0.16 0.02 -0.04 -0.04 3.93 4.03 1o65A1 PRO 129 HA -0.09 -0.01 0.25 -0.51 4.44 4.07 1o65A1 PRO 129 HB2 -0.27 -0.02 -0.05 -0.04 2.28 1.90 1o65A1 PRO 129 HB3 -0.16 -0.00 0.07 -0.04 2.02 1.88 1o65A1 PRO 129 HG2 -0.62 0.01 0.04 -0.04 2.03 1.42 1o65A1 PRO 129 HG3 -0.33 0.00 -0.06 -0.04 2.03 1.60 1o65A1 PRO 129 HD2 -0.76 0.06 0.16 -0.04 3.68 3.11 1o65A1 PRO 129 HD3 -0.19 0.35 0.13 -0.04 3.65 3.90 1o65A1 CYS 130 H -0.13 0.14 0.22 -0.55 8.50 8.18 1o65A1 CYS 130 HA -0.08 0.25 0.77 -0.75 4.58 4.77 1o65A1 CYS 130 HB2 -0.07 0.18 -0.01 -0.04 2.97 3.04 1o65A1 CYS 130 HB3 -0.15 -0.03 0.14 -0.04 2.97 2.88 1o65A1 TYR 131 H 0.10 0.71 0.27 -0.55 8.29 8.81 1o65A1 TYR 131 HA -0.33 0.05 0.40 -0.75 4.56 3.93 1o65A1 TYR 131 HB2 -0.23 0.03 -0.24 -0.04 3.06 2.58 1o65A1 TYR 131 HB3 -0.15 0.05 -0.42 -0.04 2.98 2.41 1o65A1 TYR 131 HD2 -0.11 0.18 -0.04 -0.04 7.15 7.14 1o65A1 TYR 131 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 1o65A1 LYS 132 H -0.89 0.12 -0.31 -0.55 8.42 6.78 1o65A1 LYS 132 HA -0.39 0.07 0.43 -0.75 4.32 3.67 1o65A1 LYS 132 HB2 -0.30 0.04 -0.02 -0.04 1.87 1.55 1o65A1 LYS 132 HB3 -0.21 0.05 0.03 -0.04 1.79 1.62 1o65A1 LYS 132 HG2 -0.64 -0.06 0.04 -0.04 1.46 0.75 1o65A1 LYS 132 HG3 -0.26 0.08 0.01 -0.04 1.46 1.25 1o65A1 LYS 132 HD2 -0.13 0.04 0.01 -0.04 1.69 1.56 1o65A1 LYS 132 HD3 -0.72 -0.05 -0.03 -0.04 1.68 0.84 1o65A1 LYS 132 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.01 1o65A1 LYS 132 HE3 -0.20 -0.02 0.00 -0.04 2.99 2.73 1o65A1 LEU 133 H -0.27 0.36 -0.19 -0.55 8.37 7.72 1o65A1 LEU 133 HA -0.19 0.08 0.44 -0.75 4.35 3.93 1o65A1 LEU 133 HB2 -0.16 0.31 0.18 -0.04 1.64 1.94 1o65A1 LEU 133 HB3 -0.04 -0.08 -0.11 -0.04 1.64 1.37 1o65A1 LEU 133 HG 0.07 0.01 -0.00 -0.04 1.64 1.68 1o65A1 LEU 133 HD13 -0.20 0.02 -0.01 -0.04 0.93 0.71 1o65A1 LEU 133 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1o65A1 ASN 134 H -0.29 0.31 -0.26 -0.55 8.53 7.74 1o65A1 ASN 134 HA -0.12 0.06 0.48 -0.75 4.76 4.42 1o65A1 ASN 134 HB2 -0.51 0.18 0.10 -0.04 2.88 2.61 1o65A1 ASN 134 HB3 -0.15 -0.01 0.05 -0.04 2.79 2.64 1o65A1 ASN 134 HD21 -0.64 0.07 0.16 -0.04 7.03 6.57 1o65A1 ASN 134 HD22 -0.27 0.03 0.14 -0.04 7.74 7.60 1o65A1 TYR 135 H -0.28 0.43 -0.28 -0.55 8.29 7.61 1o65A1 TYR 135 HA -0.03 0.10 0.75 -0.75 4.56 4.63 1o65A1 TYR 135 HB2 -0.04 0.10 0.06 -0.04 3.06 3.13 1o65A1 TYR 135 HB3 -0.03 -0.02 0.10 -0.04 2.98 2.98 1o65A1 TYR 135 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 1o65A1 TYR 135 HE2 0.18 -0.03 -0.06 -0.04 6.85 6.90 1o65A1 HIS 136 H -0.05 0.28 -0.08 -0.55 8.41 8.02 1o65A1 HIS 136 HA -0.23 0.11 0.55 -0.75 4.63 4.31 1o65A1 HIS 136 HB2 -0.31 -0.01 0.06 -0.04 3.26 2.97 1o65A1 HIS 136 HB3 -0.59 0.00 0.16 -0.04 3.20 2.73 1o65A1 HIS 136 HD2 -0.26 -0.03 0.02 -0.04 6.97 6.66 1o65A1 HIS 136 HE1 -0.58 -0.04 0.06 -0.04 7.75 7.15 1o65A1 PHE 137 H -0.06 0.37 -0.03 -0.55 8.34 8.07 1o65A1 PHE 137 HA -0.29 0.21 0.75 -0.75 4.62 4.53 1o65A1 PHE 137 HB2 -0.24 -0.04 -0.01 -0.04 3.15 2.81 1o65A1 PHE 137 HB3 -0.30 -0.02 0.01 -0.04 3.06 2.71 1o65A1 PHE 137 HD2 -0.53 0.04 -0.03 -0.04 7.28 6.72 1o65A1 PHE 137 HE2 -0.79 0.03 -0.10 -0.04 7.38 6.48 1o65A1 PHE 137 HZ -1.51 -0.11 -0.43 -0.04 7.32 5.23 1o65A1 ASP 138 H -0.03 0.07 -0.59 -0.55 8.40 7.30 1o65A1 ASP 138 HA 0.02 0.08 0.27 -0.75 4.63 4.25 1o65A1 ASP 138 HB2 -0.07 0.04 -0.38 -0.04 2.71 2.26 1o65A1 ASP 138 HB3 -0.04 0.06 0.10 -0.04 2.70 2.78 1o65A1 ILE 139 H -0.02 0.16 -0.27 -0.55 8.25 7.58 1o65A1 ILE 139 HA -0.11 0.14 0.78 -0.75 4.18 4.23 1o65A1 ILE 139 HB -0.20 -0.06 0.06 -0.04 1.89 1.64 1o65A1 ILE 139 HG12 -0.54 -0.01 -0.00 -0.04 1.49 0.89 1o65A1 ILE 139 HG13 -0.19 0.28 -0.39 -0.04 1.21 0.86 1o65A1 ILE 139 HG23 -0.35 -0.06 -0.11 -0.04 0.93 0.37 1o65A1 ILE 139 HD13 -0.60 -0.01 -0.07 -0.04 0.88 0.15 1o65A1 SER 140 H 0.03 0.22 0.02 -0.55 8.46 8.19 1o65A1 SER 140 HA 0.10 0.13 0.34 -0.75 4.49 4.31 1o65A1 SER 140 HB2 0.23 0.04 0.06 -0.04 3.95 4.23 1o65A1 SER 140 HB3 0.12 0.05 0.09 -0.04 3.93 4.15 1o65A1 ASP 141 H 0.06 0.08 -0.32 -0.55 8.40 7.67 1o65A1 ASP 141 HA -0.36 0.26 0.92 -0.75 4.63 4.69 1o65A1 ASP 141 HB2 0.23 -0.04 0.14 -0.04 2.71 3.00 1o65A1 ASP 141 HB3 0.53 0.06 -0.07 -0.04 2.70 3.18 1o65A1 ILE 142 H -0.15 0.54 -0.15 -0.55 8.25 7.95 1o65A1 ILE 142 HA -0.14 0.06 0.28 -0.75 4.18 3.62 1o65A1 ILE 142 HB -0.23 0.02 0.05 -0.04 1.89 1.68 1o65A1 ILE 142 HG12 -0.56 0.07 -0.08 -0.04 1.49 0.87 1o65A1 ILE 142 HG13 -0.39 -0.05 -0.11 -0.04 1.21 0.62 1o65A1 ILE 142 HG23 -0.08 0.06 -0.18 -0.04 0.93 0.69 1o65A1 ILE 142 HD13 -0.82 0.01 -0.04 -0.04 0.88 -0.02 1o65A1 ALA 143 H -0.29 0.17 -0.21 -0.55 8.40 7.52 1o65A1 ALA 143 HA -0.19 0.04 0.20 -0.75 4.34 3.63 1o65A1 ALA 143 HB3 -0.32 0.09 -0.17 -0.04 1.41 0.96 1o65A1 GLN 144 H -0.47 0.11 -0.35 -0.55 8.47 7.21 1o65A1 GLN 144 HA -0.18 0.05 0.34 -0.75 4.36 3.81 1o65A1 GLN 144 HB2 -0.31 -0.01 0.03 -0.04 2.15 1.82 1o65A1 GLN 144 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 1o65A1 GLN 144 HG2 0.33 -0.01 -0.05 -0.04 2.40 2.63 1o65A1 GLN 144 HG3 0.12 0.00 -0.18 -0.04 2.39 2.30 1o65A1 GLN 144 HE21 0.16 0.02 -0.03 -0.04 6.97 7.08 1o65A1 GLN 144 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.72 1o65A1 LEU 145 H -0.02 0.53 -0.13 -0.55 8.37 8.20 1o65A1 LEU 145 HA 0.18 -0.02 0.39 -0.75 4.35 4.14 1o65A1 LEU 145 HB2 0.09 0.08 0.15 -0.04 1.64 1.92 1o65A1 LEU 145 HB3 0.40 -0.01 -0.02 -0.04 1.64 1.97 1o65A1 LEU 145 HG 0.45 -0.01 -0.03 -0.04 1.64 2.02 1o65A1 LEU 145 HD13 0.19 -0.00 -0.04 -0.04 0.93 1.04 1o65A1 LEU 145 HD23 0.38 -0.00 -0.14 -0.04 0.89 1.09 1o65A1 MET 146 H -0.02 0.72 -0.05 -0.55 8.47 8.57 1o65A1 MET 146 HA 0.38 -0.04 0.28 -0.75 4.52 4.38 1o65A1 MET 146 HB2 -0.07 0.03 0.04 -0.04 2.15 2.10 1o65A1 MET 146 HB3 0.05 0.06 -0.13 -0.04 2.03 1.97 1o65A1 MET 146 HG2 -0.03 -0.02 -0.00 -0.04 2.63 2.54 1o65A1 MET 146 HG3 -0.13 0.17 -0.04 -0.04 2.56 2.52 1o65A1 MET 146 HE3 -0.08 0.05 0.01 -0.04 2.10 2.03 1o65A1 GLN 147 H -0.15 0.55 -0.17 -0.55 8.47 8.16 1o65A1 GLN 147 HA -0.25 -0.01 0.36 -0.75 4.36 3.71 1o65A1 GLN 147 HB2 -0.59 -0.00 0.09 -0.04 2.15 1.60 1o65A1 GLN 147 HB3 -0.27 0.05 0.10 -0.04 2.02 1.86 1o65A1 GLN 147 HG2 -0.24 0.03 -0.15 -0.04 2.40 2.00 1o65A1 GLN 147 HG3 -1.87 -0.03 0.01 -0.04 2.39 0.46 1o65A1 GLN 147 HE21 -0.20 -0.08 -0.03 -0.04 6.97 6.62 1o65A1 GLN 147 HE22 -0.05 0.08 -0.08 -0.04 7.69 7.60 1o65A1 ASN 148 H 0.04 0.67 -0.09 -0.55 8.53 8.60 1o65A1 ASN 148 HA 0.11 0.05 0.39 -0.75 4.76 4.56 1o65A1 ASN 148 HB2 0.09 0.08 0.15 -0.04 2.88 3.15 1o65A1 ASN 148 HB3 0.03 -0.07 0.01 -0.04 2.79 2.71 1o65A1 ASN 148 HD21 0.12 -0.07 -0.06 -0.04 7.03 6.98 1o65A1 ASN 148 HD22 0.10 -0.04 -0.07 -0.04 7.74 7.68 1o65A1 THR 149 H 0.08 0.54 -0.11 -0.55 8.28 8.25 1o65A1 THR 149 HA -0.07 0.09 0.49 -0.75 4.39 4.14 1o65A1 THR 149 HB -0.38 -0.09 0.06 -0.04 4.32 3.87 1o65A1 THR 149 HG23 -0.07 0.02 -0.02 -0.04 1.22 1.12 1o65A1 GLY 150 H 0.13 0.48 -0.31 -0.55 8.43 8.19 1o65A1 GLY 150 HA2 0.21 0.08 0.28 -0.51 4.01 4.07 1o65A1 GLY 150 HA3 0.13 0.03 0.52 -0.51 4.01 4.19 1o65A1 LYS 151 H -0.08 0.19 -0.27 -0.55 8.42 7.71 1o65A1 LYS 151 HA -0.49 -0.06 0.47 -0.75 4.32 3.49 1o65A1 LYS 151 HB2 -0.12 0.05 0.15 -0.04 1.87 1.90 1o65A1 LYS 151 HB3 -1.10 -0.06 0.07 -0.04 1.79 0.66 1o65A1 LYS 151 HG2 -0.77 -0.06 -0.08 -0.04 1.46 0.50 1o65A1 LYS 151 HG3 -0.48 0.09 -0.17 -0.04 1.46 0.86 1o65A1 LYS 151 HD2 -1.27 0.03 -0.03 -0.04 1.69 0.38 1o65A1 LYS 151 HD3 -0.98 -0.07 -0.01 -0.04 1.68 0.57 1o65A1 LYS 151 HE2 -0.97 0.07 -0.02 -0.04 2.99 2.03 1o65A1 LYS 151 HE3 -2.96 0.01 -0.04 -0.04 2.99 -0.05 1o65A1 VAL 152 H 0.07 0.27 0.21 -0.55 8.24 8.24 1o65A1 VAL 152 HA 0.16 0.18 0.76 -0.75 4.13 4.47 1o65A1 VAL 152 HB 0.16 0.20 0.06 -0.04 2.12 2.49 1o65A1 VAL 152 HG13 0.08 -0.04 -0.39 -0.04 0.97 0.57 1o65A1 VAL 152 HG23 0.29 0.08 0.09 -0.04 0.95 1.38 1o65A1 GLY 153 H 0.16 -0.09 0.19 -0.55 8.43 8.15 1o65A1 GLY 153 HA2 -0.33 -0.09 0.39 -0.51 4.01 3.47 1o65A1 GLY 153 HA3 -0.05 0.36 0.97 -0.51 4.01 4.79 1o65A1 TRP 154 H -0.75 0.42 0.34 -0.55 7.97 7.43 1o65A1 TRP 154 HA -0.12 0.05 0.71 -0.75 4.62 4.51 1o65A1 TRP 154 HB2 -0.30 0.12 0.05 -0.04 3.23 3.07 1o65A1 TRP 154 HB3 -0.21 -0.04 -0.15 -0.04 3.23 2.79 1o65A1 TRP 154 HD1 -0.96 0.14 -0.39 -0.04 7.22 5.98 1o65A1 TRP 154 HE1 -0.43 0.02 -0.21 -0.04 10.20 9.54 1o65A1 TRP 154 HE3 -0.15 0.03 -0.35 -0.04 7.59 7.08 1o65A1 TRP 154 HZ2 -1.10 0.03 -0.23 -0.04 7.44 6.11 1o65A1 TRP 154 HZ3 -0.20 -0.17 -0.22 -0.04 7.13 6.50 1o65A1 TRP 154 HH2 -0.39 0.16 -0.54 -0.04 7.19 6.38 1o65A1 LEU 155 H -0.00 0.60 0.31 -0.55 8.37 8.74 1o65A1 LEU 155 HA -0.00 0.31 1.13 -0.75 4.35 5.04 1o65A1 LEU 155 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 1o65A1 LEU 155 HB3 0.05 0.06 0.17 -0.04 1.64 1.88 1o65A1 LEU 155 HG 0.01 -0.04 -0.18 -0.04 1.64 1.39 1o65A1 LEU 155 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.91 1o65A1 LEU 155 HD23 0.02 0.01 -0.18 -0.04 0.89 0.69 1o65A1 TYR 156 H 0.22 0.44 0.31 -0.55 8.29 8.72 1o65A1 TYR 156 HA 0.11 0.20 1.09 -0.75 4.56 5.21 1o65A1 TYR 156 HB2 0.10 -0.07 -0.05 -0.04 3.06 3.00 1o65A1 TYR 156 HB3 0.12 0.06 -0.02 -0.04 2.98 3.09 1o65A1 TYR 156 HD2 0.12 0.00 -0.41 -0.04 7.15 6.82 1o65A1 TYR 156 HE2 0.11 -0.02 -0.26 -0.04 6.85 6.63 1o65A1 SER 157 H 0.19 0.69 0.35 -0.55 8.46 9.14 1o65A1 SER 157 HA 0.12 0.39 0.98 -0.75 4.49 5.22 1o65A1 SER 157 HB2 0.08 0.01 0.01 -0.04 3.95 4.01 1o65A1 SER 157 HB3 0.08 -0.04 0.06 -0.04 3.93 3.99 1o65A1 VAL 158 H 0.09 0.32 0.16 -0.55 8.24 8.26 1o65A1 VAL 158 HA 0.11 0.11 0.93 -0.75 4.13 4.53 1o65A1 VAL 158 HB 0.07 0.05 0.14 -0.04 2.12 2.34 1o65A1 VAL 158 HG13 0.06 -0.00 -0.44 -0.04 0.97 0.54 1o65A1 VAL 158 HG23 0.10 0.02 -0.21 -0.04 0.95 0.82 1o65A1 ILE 159 H 0.10 0.43 0.19 -0.55 8.25 8.42 1o65A1 ILE 159 HA 0.06 0.05 0.54 -0.75 4.18 4.07 1o65A1 ILE 159 HB 0.07 -0.02 -0.13 -0.04 1.89 1.77 1o65A1 ILE 159 HG12 0.10 -0.03 -0.31 -0.04 1.49 1.21 1o65A1 ILE 159 HG13 0.07 0.01 -0.19 -0.04 1.21 1.05 1o65A1 ILE 159 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1o65A1 ILE 159 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.70 1o65A1 ALA 160 H 0.06 0.41 0.17 -0.55 8.40 8.50 1o65A1 ALA 160 HA 0.03 0.21 0.82 -0.75 4.34 4.64 1o65A1 ALA 160 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1o65A1 PRO 161 HA 0.01 0.14 0.51 -0.51 4.44 4.59 1o65A1 PRO 161 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.29 1o65A1 PRO 161 HB3 0.01 0.01 0.28 -0.04 2.02 2.27 1o65A1 PRO 161 HG2 0.01 0.00 0.09 -0.04 2.03 2.10 1o65A1 PRO 161 HG3 0.02 -0.06 0.02 -0.04 2.03 1.97 1o65A1 PRO 161 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 1o65A1 PRO 161 HD3 0.03 0.22 -0.25 -0.04 3.65 3.60 1o65A1 GLY 162 H -0.05 0.44 0.35 -0.55 8.43 8.62 1o65A1 GLY 162 HA2 -0.05 -0.02 0.21 -0.51 4.01 3.63 1o65A1 GLY 162 HA3 -0.06 0.24 0.38 -0.51 4.01 4.06 1o65A1 LYS 163 H -0.09 0.14 0.17 -0.55 8.42 8.09 1o65A1 LYS 163 HA -0.15 0.13 0.62 -0.75 4.32 4.16 1o65A1 LYS 163 HB2 -0.09 -0.01 0.18 -0.04 1.87 1.90 1o65A1 LYS 163 HB3 -0.13 0.04 -0.00 -0.04 1.79 1.65 1o65A1 LYS 163 HG2 -0.09 -0.01 -0.12 -0.04 1.46 1.19 1o65A1 LYS 163 HG3 -0.07 -0.03 -0.02 -0.04 1.46 1.30 1o65A1 LYS 163 HD2 -0.06 0.01 0.00 -0.04 1.69 1.61 1o65A1 LYS 163 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.54 1o65A1 LYS 163 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1o65A1 LYS 163 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1o65A1 VAL 164 H -0.33 0.64 0.44 -0.55 8.24 8.45 1o65A1 VAL 164 HA -0.66 0.08 0.65 -0.75 4.13 3.44 1o65A1 VAL 164 HB -2.89 -0.00 0.04 -0.04 2.12 -0.77 1o65A1 VAL 164 HG13 -0.69 0.10 -0.18 -0.04 0.97 0.15 1o65A1 VAL 164 HG23 -0.73 0.04 -0.13 -0.04 0.95 0.08 1o65A1 SER 165 H -0.58 0.38 0.17 -0.55 8.46 7.88 1o65A1 SER 165 HA -0.10 0.20 0.42 -0.75 4.49 4.25 1o65A1 SER 165 HB2 -0.04 0.09 -0.15 -0.04 3.95 3.81 1o65A1 SER 165 HB3 -0.12 0.10 -0.26 -0.04 3.93 3.61 1o65A1 ALA 166 H 0.05 0.31 0.05 -0.55 8.40 8.26 1o65A1 ALA 166 HA 0.18 0.20 0.45 -0.75 4.34 4.42 1o65A1 ALA 166 HB3 0.03 0.05 0.21 -0.04 1.41 1.65 1o65A1 ASP 167 H 0.06 -0.09 -0.36 -0.55 8.40 7.47 1o65A1 ASP 167 HA 0.06 0.15 0.59 -0.75 4.63 4.67 1o65A1 ASP 167 HB2 0.02 -0.08 -0.03 -0.04 2.71 2.58 1o65A1 ASP 167 HB3 0.03 0.01 -0.05 -0.04 2.70 2.65 1o65A1 ALA 168 H 0.12 0.00 -0.20 -0.55 8.40 7.77 1o65A1 ALA 168 HA 0.12 0.14 0.72 -0.75 4.34 4.58 1o65A1 ALA 168 HB3 0.09 -0.04 0.06 -0.04 1.41 1.48 1o65A1 PRO 169 HA 0.12 0.13 0.49 -0.51 4.44 4.67 1o65A1 PRO 169 HB2 0.10 0.01 -0.17 -0.04 2.28 2.17 1o65A1 PRO 169 HB3 0.08 -0.01 -0.12 -0.04 2.02 1.93 1o65A1 PRO 169 HG2 0.11 0.02 -0.04 -0.04 2.03 2.08 1o65A1 PRO 169 HG3 0.07 0.03 0.01 -0.04 2.03 2.10 1o65A1 PRO 169 HD2 0.13 -0.00 0.22 -0.04 3.68 3.98 1o65A1 PRO 169 HD3 0.10 0.28 0.26 -0.04 3.65 4.25 1o65A1 LEU 170 H 0.03 0.59 0.24 -0.55 8.37 8.69 1o65A1 LEU 170 HA 0.05 0.14 0.72 -0.75 4.35 4.51 1o65A1 LEU 170 HB2 0.11 -0.06 0.09 -0.04 1.64 1.73 1o65A1 LEU 170 HB3 -0.15 -0.04 -0.07 -0.04 1.64 1.33 1o65A1 LEU 170 HG -0.32 0.12 0.01 -0.04 1.64 1.40 1o65A1 LEU 170 HD13 -0.30 -0.03 -0.14 -0.04 0.93 0.42 1o65A1 LEU 170 HD23 -1.02 0.00 -0.13 -0.04 0.89 -0.31 1o65A1 GLU 171 H 0.30 0.70 0.28 -0.55 8.60 9.34 1o65A1 GLU 171 HA 0.22 0.39 1.08 -0.75 4.29 5.21 1o65A1 GLU 171 HB2 0.14 -0.11 0.16 -0.04 2.09 2.23 1o65A1 GLU 171 HB3 0.09 0.05 -0.02 -0.04 1.99 2.07 1o65A1 GLU 171 HG2 0.10 -0.01 -0.17 -0.04 2.34 2.22 1o65A1 GLU 171 HG3 0.17 0.14 -0.30 -0.04 2.34 2.31 1o65A1 LEU 172 H 0.17 0.44 0.14 -0.55 8.37 8.58 1o65A1 LEU 172 HA -0.61 0.03 0.52 -0.75 4.35 3.53 1o65A1 LEU 172 HB2 -0.34 -0.03 0.01 -0.04 1.64 1.24 1o65A1 LEU 172 HB3 -0.04 0.00 0.12 -0.04 1.64 1.69 1o65A1 LEU 172 HG -0.23 0.02 -0.41 -0.04 1.64 0.97 1o65A1 LEU 172 HD13 -0.68 0.01 -0.08 -0.04 0.93 0.14 1o65A1 LEU 172 HD23 -0.09 -0.00 -0.17 -0.04 0.89 0.59 1o65A1 VAL 173 H -0.18 0.57 0.52 -0.55 8.24 8.59 1o65A1 VAL 173 HA -0.04 0.25 1.05 -0.75 4.13 4.63 1o65A1 VAL 173 HB 0.01 0.02 -0.06 -0.04 2.12 2.05 1o65A1 VAL 173 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 1o65A1 VAL 173 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.80 1o65A1 SER 174 H -0.13 0.36 0.35 -0.55 8.46 8.49 1o65A1 SER 174 HA -0.09 0.19 0.82 -0.75 4.49 4.66 1o65A1 SER 174 HB2 -0.07 -0.03 0.11 -0.04 3.95 3.93 1o65A1 SER 174 HB3 -0.10 0.02 -0.01 -0.04 3.93 3.79 1o65A1 ARG 175 H -0.10 0.25 0.08 -0.55 8.46 8.14 1o65A1 ARG 175 HA -0.10 0.14 0.88 -0.75 4.34 4.50 1o65A1 ARG 175 HB2 -0.10 -0.00 -0.01 -0.04 1.90 1.75 1o65A1 ARG 175 HB3 0.11 -0.04 0.13 -0.04 1.80 1.96 1o65A1 ARG 175 HG2 0.11 0.03 -0.15 -0.04 1.67 1.63 1o65A1 ARG 175 HG3 -0.10 -0.04 -0.07 -0.04 1.67 1.41 1o65A1 ARG 175 HD2 -0.42 -0.01 -0.05 -0.04 3.22 2.70 1o65A1 ARG 175 HD3 -1.11 0.05 -0.05 -0.04 3.22 2.08 1o65A1 VAL 176 H -0.06 0.21 -0.10 -0.55 8.24 7.74 1o65A1 VAL 176 HA -0.24 0.24 1.00 -0.75 4.13 4.38 1o65A1 VAL 176 HB -0.10 -0.00 0.17 -0.04 2.12 2.14 1o65A1 VAL 176 HG13 -0.16 -0.03 -0.24 -0.04 0.97 0.51 1o65A1 VAL 176 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.76 1o65A1 SER 177 H 0.03 0.21 0.03 -0.55 8.46 8.19 1o65A1 SER 177 HA 0.05 0.16 0.52 -0.75 4.49 4.47 1o65A1 SER 177 HB2 0.02 -0.02 0.22 -0.04 3.95 4.12 1o65A1 SER 177 HB3 0.01 0.11 -0.10 -0.04 3.93 3.91 1o65A1 ASP 178 H 0.07 0.21 0.03 -0.55 8.40 8.16 1o65A1 ASP 178 HA 0.15 0.24 0.91 -0.75 4.63 5.17 1o65A1 ASP 178 HB2 0.06 0.01 0.16 -0.04 2.71 2.90 1o65A1 ASP 178 HB3 0.03 0.04 -0.06 -0.04 2.70 2.67 1o65A1 VAL 179 H 0.12 0.16 -0.16 -0.55 8.24 7.80 1o65A1 VAL 179 HA -0.02 0.22 1.02 -0.75 4.13 4.60 1o65A1 VAL 179 HB -0.02 0.06 0.05 -0.04 2.12 2.18 1o65A1 VAL 179 HG13 -0.01 0.00 0.01 -0.04 0.97 0.94 1o65A1 VAL 179 HG23 -0.08 -0.02 -0.12 -0.04 0.95 0.69 1o65A1 THR 180 H -0.25 0.16 0.05 -0.55 8.28 7.70 1o65A1 THR 180 HA -0.65 0.13 0.65 -0.75 4.39 3.77 1o65A1 THR 180 HB -0.49 0.24 0.19 -0.04 4.32 4.22 1o65A1 THR 180 HG23 -0.98 0.05 -0.06 -0.04 1.22 0.18 1o65A1 VAL 181 H -0.39 0.74 0.35 -0.55 8.24 8.39 1o65A1 VAL 181 HA -0.24 0.05 0.35 -0.75 4.13 3.53 1o65A1 VAL 181 HB -0.31 0.03 0.30 -0.04 2.12 2.10 1o65A1 VAL 181 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1o65A1 VAL 181 HG23 -0.53 0.03 -0.17 -0.04 0.95 0.24 1o65A1 GLN 182 H -0.20 0.48 -0.05 -0.55 8.47 8.15 1o65A1 GLN 182 HA -0.04 0.10 0.33 -0.75 4.36 4.00 1o65A1 GLN 182 HB2 -0.08 -0.13 -0.22 -0.04 2.15 1.68 1o65A1 GLN 182 HB3 -0.13 -0.02 0.00 -0.04 2.02 1.84 1o65A1 GLN 182 HG2 -0.03 0.02 -0.27 -0.04 2.40 2.08 1o65A1 GLN 182 HG3 0.00 0.07 -0.00 -0.04 2.39 2.42 1o65A1 GLN 182 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 1o65A1 GLN 182 HE22 -0.02 0.08 -0.01 -0.04 7.69 7.70 1o65A1 GLU 183 H -0.15 0.05 -0.24 -0.55 8.60 7.72 1o65A1 GLU 183 HA -0.06 0.06 0.42 -0.75 4.29 3.96 1o65A1 GLU 183 HB2 -0.11 0.10 0.13 -0.04 2.09 2.16 1o65A1 GLU 183 HB3 -0.06 0.03 0.02 -0.04 1.99 1.94 1o65A1 GLU 183 HG2 -0.06 0.05 0.05 -0.04 2.34 2.33 1o65A1 GLU 183 HG3 -0.12 -0.07 0.07 -0.04 2.34 2.19 1o65A1 ALA 184 H -0.13 0.53 -0.12 -0.55 8.40 8.14 1o65A1 ALA 184 HA -0.03 0.01 0.37 -0.75 4.34 3.94 1o65A1 ALA 184 HB3 -0.16 0.01 0.06 -0.04 1.41 1.28 1o65A1 ALA 185 H -0.13 0.73 -0.05 -0.55 8.40 8.41 1o65A1 ALA 185 HA -0.48 0.02 0.43 -0.75 4.34 3.56 1o65A1 ALA 185 HB3 0.14 0.02 0.17 -0.04 1.41 1.69 1o65A1 ALA 186 H -0.11 0.55 -0.10 -0.55 8.40 8.20 1o65A1 ALA 186 HA -0.42 0.02 0.29 -0.75 4.34 3.48 1o65A1 ALA 186 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1o65A1 ILE 187 H -0.07 0.73 -0.00 -0.55 8.25 8.35 1o65A1 ILE 187 HA -0.01 -0.03 0.55 -0.75 4.18 3.94 1o65A1 ILE 187 HB -0.01 0.11 0.12 -0.04 1.89 2.06 1o65A1 ILE 187 HG12 -0.04 -0.09 0.02 -0.04 1.49 1.34 1o65A1 ILE 187 HG13 -0.04 0.16 0.07 -0.04 1.21 1.37 1o65A1 ILE 187 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.74 1o65A1 ILE 187 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1o65A1 ALA 188 H -0.27 0.53 -0.19 -0.55 8.40 7.92 1o65A1 ALA 188 HA -0.28 0.03 0.61 -0.75 4.34 3.94 1o65A1 ALA 188 HB3 -1.30 -0.01 0.07 -0.04 1.41 0.13 1o65A1 TRP 189 H -0.19 0.38 0.04 -0.55 7.97 7.66 1o65A1 TRP 189 HA 0.13 0.21 0.98 -0.75 4.62 5.18 1o65A1 TRP 189 HB2 -0.20 0.09 -0.04 -0.04 3.23 3.03 1o65A1 TRP 189 HB3 -0.10 -0.07 0.02 -0.04 3.23 3.04 1o65A1 TRP 189 HD1 -1.20 0.07 -0.17 -0.04 7.22 5.88 1o65A1 TRP 189 HE1 -0.43 -0.05 -0.09 -0.04 10.20 9.59 1o65A1 TRP 189 HE3 -0.13 0.08 0.02 -0.04 7.59 7.52 1o65A1 TRP 189 HZ2 0.19 -0.06 -0.11 -0.04 7.44 7.43 1o65A1 TRP 189 HZ3 0.06 -0.05 0.02 -0.04 7.13 7.12 1o65A1 TRP 189 HH2 0.25 0.13 -0.28 -0.04 7.19 7.24 1o65A1 HIS 190 H 0.11 0.40 0.19 -0.55 8.41 8.57 1o65A1 HIS 190 HA 0.19 0.22 1.12 -0.75 4.63 5.40 1o65A1 HIS 190 HB2 0.10 -0.03 0.14 -0.04 3.26 3.43 1o65A1 HIS 190 HB3 0.10 -0.06 0.02 -0.04 3.20 3.22 1o65A1 HIS 190 HD2 0.22 0.10 -0.41 -0.04 6.97 6.85 1o65A1 HIS 190 HE1 0.09 -0.07 -0.19 -0.04 7.75 7.54 1o65A1 MET 191 H 0.14 0.42 0.17 -0.55 8.47 8.65 1o65A1 MET 191 HA 0.11 0.15 0.85 -0.75 4.52 4.88 1o65A1 MET 191 HB2 0.02 0.12 0.06 -0.04 2.15 2.31 1o65A1 MET 191 HB3 0.05 -0.10 0.06 -0.04 2.03 2.00 1o65A1 MET 191 HG2 0.03 -0.07 -0.12 -0.04 2.63 2.44 1o65A1 MET 191 HG3 0.04 0.14 0.16 -0.04 2.56 2.86 1o65A1 MET 191 HE3 -0.25 0.04 -0.04 -0.04 2.10 1.81 1o65A1 PRO 192 HA 0.14 0.10 0.54 -0.51 4.44 4.71 1o65A1 PRO 192 HB2 0.09 0.07 0.00 -0.04 2.28 2.40 1o65A1 PRO 192 HB3 0.09 0.00 0.11 -0.04 2.02 2.18 1o65A1 PRO 192 HG2 0.05 -0.00 0.06 -0.04 2.03 2.10 1o65A1 PRO 192 HG3 0.06 0.02 0.07 -0.04 2.03 2.13 1o65A1 PRO 192 HD2 0.06 0.04 0.23 -0.04 3.68 3.96 1o65A1 PRO 192 HD3 0.08 0.23 0.11 -0.04 3.65 4.03 1o65A1 PHE 193 H 0.27 0.07 0.09 -0.55 8.34 8.22 1o65A1 PHE 193 HA 0.24 0.04 0.29 -0.75 4.62 4.44 1o65A1 PHE 193 HB2 0.10 0.01 0.09 -0.04 3.15 3.31 1o65A1 PHE 193 HB3 0.06 -0.02 0.08 -0.04 3.06 3.14 1o65A1 PHE 193 HD2 0.10 -0.06 -0.32 -0.04 7.28 6.96 1o65A1 PHE 193 HE2 0.08 0.02 -0.14 -0.04 7.38 7.29 1o65A1 PHE 193 HZ 0.14 0.12 -0.09 -0.04 7.32 7.45 1o65A1 ASP 194 H -1.12 0.23 0.05 -0.55 8.40 7.01 1o65A1 ASP 194 HA -0.14 0.15 0.66 -0.75 4.63 4.54 1o65A1 ASP 194 HB2 -0.20 0.27 -0.04 -0.04 2.71 2.70 1o65A1 ASP 194 HB3 -0.49 -0.06 0.19 -0.04 2.70 2.30 1o65A1 ASP 195 H -0.04 0.24 0.06 -0.55 8.40 8.12 1o65A1 ASP 195 HA -0.10 0.14 0.47 -0.75 4.63 4.38 1o65A1 ASP 195 HB2 0.23 0.09 0.11 -0.04 2.71 3.10 1o65A1 ASP 195 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1o65A1 ASP 196 H -0.10 0.12 -0.12 -0.55 8.40 7.76 1o65A1 ASP 196 HA -0.01 0.11 0.47 -0.75 4.63 4.45 1o65A1 ASP 196 HB2 -0.07 -0.02 0.05 -0.04 2.71 2.64 1o65A1 ASP 196 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.64 1o65A1 GLN 197 H -0.24 0.11 -0.25 -0.55 8.47 7.54 1o65A1 GLN 197 HA -0.08 0.05 0.48 -0.75 4.36 4.06 1o65A1 GLN 197 HB2 -0.25 -0.06 0.12 -0.04 2.15 1.92 1o65A1 GLN 197 HB3 -0.42 0.16 0.06 -0.04 2.02 1.78 1o65A1 GLN 197 HG2 -0.12 0.07 0.02 -0.04 2.40 2.34 1o65A1 GLN 197 HG3 -0.09 -0.01 0.03 -0.04 2.39 2.28 1o65A1 GLN 197 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 1o65A1 GLN 197 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.52 1o65A1 TYR 198 H -0.48 0.39 -0.18 -0.55 8.29 7.47 1o65A1 TYR 198 HA -0.07 0.05 0.39 -0.75 4.56 4.18 1o65A1 TYR 198 HB2 -0.09 0.07 0.15 -0.04 3.06 3.15 1o65A1 TYR 198 HB3 -0.07 0.00 0.08 -0.04 2.98 2.95 1o65A1 TYR 198 HD2 -0.30 -0.05 -0.11 -0.04 7.15 6.65 1o65A1 TYR 198 HE2 -1.14 0.14 -0.10 -0.04 6.85 5.71 1o65A1 HIS 199 H 0.12 0.48 -0.16 -0.55 8.41 8.30 1o65A1 HIS 199 HA 0.04 0.03 0.29 -0.75 4.63 4.24 1o65A1 HIS 199 HB2 0.02 -0.00 0.09 -0.04 3.26 3.34 1o65A1 HIS 199 HB3 -0.00 0.07 0.17 -0.04 3.20 3.39 1o65A1 HIS 199 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.94 1o65A1 HIS 199 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 1o65A1 ARG 200 H 0.07 0.45 -0.29 -0.55 8.46 8.13 1o65A1 ARG 200 HA -0.02 0.00 0.41 -0.75 4.34 3.97 1o65A1 ARG 200 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 1o65A1 ARG 200 HB3 0.01 0.11 0.23 -0.04 1.80 2.11 1o65A1 ARG 200 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 1o65A1 ARG 200 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 1o65A1 ARG 200 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1o65A1 ARG 200 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.14 1o65A1 LEU 201 H 0.02 0.55 -0.09 -0.55 8.37 8.31 1o65A1 LEU 201 HA 0.00 -0.04 0.33 -0.75 4.35 3.89 1o65A1 LEU 201 HB2 0.05 -0.02 0.08 -0.04 1.64 1.70 1o65A1 LEU 201 HB3 0.08 0.08 0.13 -0.04 1.64 1.89 1o65A1 LEU 201 HG 0.11 0.03 -0.17 -0.04 1.64 1.57 1o65A1 LEU 201 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1o65A1 LEU 201 HD23 0.23 -0.00 -0.01 -0.04 0.89 1.07 1o65A1 LEU 202 H -0.01 0.54 -0.20 -0.55 8.37 8.15 1o65A1 LEU 202 HA 0.01 -0.00 0.29 -0.75 4.35 3.89 1o65A1 LEU 202 HB2 -0.07 0.12 0.10 -0.04 1.64 1.74 1o65A1 LEU 202 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.58 1o65A1 LEU 202 HG 0.03 0.02 0.02 -0.04 1.64 1.67 1o65A1 LEU 202 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1o65A1 LEU 202 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 1o65A1 SER 203 H -0.09 0.35 -0.62 -0.55 8.46 7.55 1o65A1 SER 203 HA -0.08 0.05 0.54 -0.75 4.49 4.23 1o65A1 SER 203 HB2 -0.08 0.16 0.08 -0.04 3.95 4.07 1o65A1 SER 203 HB3 -0.07 -0.12 0.05 -0.04 3.93 3.75 1o65A1 ALA 204 H -0.03 0.40 -0.15 -0.55 8.40 8.08 1o65A1 ALA 204 HA -0.01 -0.09 0.61 -0.75 4.34 4.09 1o65A1 ALA 204 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1o65A1 ALA 205 H -0.02 0.11 0.19 -0.55 8.40 8.14 1o65A1 ALA 205 HA -0.01 0.02 0.32 -0.75 4.34 3.92 1o65A1 ALA 205 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1o65A1 GLY 206 H -0.00 0.10 0.14 -0.55 8.43 8.11 1o65A1 GLY 206 HA2 0.01 -0.03 0.30 -0.51 4.01 3.77 1o65A1 GLY 206 HA3 -0.00 0.06 0.20 -0.51 4.01 3.76 1o65A1 LEU 207 H -0.01 0.29 -0.33 -0.55 8.37 7.77 1o65A1 LEU 207 HA -0.05 0.17 0.51 -0.75 4.35 4.23 1o65A1 LEU 207 HB2 -0.00 0.24 0.05 -0.04 1.64 1.89 1o65A1 LEU 207 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 1o65A1 LEU 207 HG 0.12 -0.00 -0.10 -0.04 1.64 1.62 1o65A1 LEU 207 HD13 -0.00 0.04 0.07 -0.04 0.93 1.00 1o65A1 LEU 207 HD23 0.11 0.03 -0.21 -0.04 0.89 0.78 1o65A1 SER 208 H -0.05 0.53 0.35 -0.55 8.46 8.75 1o65A1 SER 208 HA 0.05 0.09 0.51 -0.75 4.49 4.39 1o65A1 SER 208 HB2 0.09 -0.08 0.09 -0.04 3.95 4.01 1o65A1 SER 208 HB3 -0.01 0.17 0.07 -0.04 3.93 4.12 1o65A1 LYS 209 H 0.08 0.15 0.20 -0.55 8.42 8.30 1o65A1 LYS 209 HA 0.07 0.14 0.27 -0.75 4.32 4.05 1o65A1 LYS 209 HB2 0.07 -0.05 0.15 -0.04 1.87 2.00 1o65A1 LYS 209 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 1o65A1 LYS 209 HG2 0.04 0.07 0.06 -0.04 1.46 1.59 1o65A1 LYS 209 HG3 0.05 0.01 0.12 -0.04 1.46 1.60 1o65A1 LYS 209 HD2 0.04 -0.06 0.05 -0.04 1.69 1.68 1o65A1 LYS 209 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 1o65A1 LYS 209 HE2 0.02 -0.02 0.02 -0.04 2.99 2.98 1o65A1 LYS 209 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1o65A1 SER 210 H 0.14 0.10 -0.15 -0.55 8.46 8.01 1o65A1 SER 210 HA 0.09 0.06 0.35 -0.75 4.49 4.23 1o65A1 SER 210 HB2 0.12 0.05 0.03 -0.04 3.95 4.11 1o65A1 SER 210 HB3 0.14 0.02 0.05 -0.04 3.93 4.10 1o65A1 TRP 211 H 0.39 0.16 -0.29 -0.55 7.97 7.68 1o65A1 TRP 211 HA -0.03 0.05 0.55 -0.75 4.62 4.45 1o65A1 TRP 211 HB2 -0.02 0.05 0.14 -0.04 3.23 3.36 1o65A1 TRP 211 HB3 -0.06 0.03 0.01 -0.04 3.23 3.16 1o65A1 TRP 211 HD1 0.02 -0.13 -0.11 -0.04 7.22 6.96 1o65A1 TRP 211 HE1 0.07 0.02 -0.07 -0.04 10.20 10.19 1o65A1 TRP 211 HE3 -0.16 -0.01 -0.01 -0.04 7.59 7.38 1o65A1 TRP 211 HZ2 0.00 0.03 -0.15 -0.04 7.44 7.28 1o65A1 TRP 211 HZ3 -0.41 0.10 -0.10 -0.04 7.13 6.68 1o65A1 TRP 211 HH2 -1.20 0.02 -0.10 -0.04 7.19 5.87 1o65A1 THR 212 H 0.16 0.54 -0.19 -0.55 8.28 8.24 1o65A1 THR 212 HA 0.06 0.05 0.39 -0.75 4.39 4.14 1o65A1 THR 212 HB 0.06 0.08 0.13 -0.04 4.32 4.55 1o65A1 THR 212 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.10 1o65A1 ARG 213 H 0.05 0.63 -0.10 -0.55 8.46 8.49 1o65A1 ARG 213 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 1o65A1 ARG 213 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 1o65A1 ARG 213 HB3 0.02 0.11 0.20 -0.04 1.80 2.09 1o65A1 ARG 213 HG2 -0.00 0.00 -0.21 -0.04 1.67 1.42 1o65A1 ARG 213 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1o65A1 ARG 213 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1o65A1 ARG 213 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1o65A1 THR 214 H -0.06 0.58 -0.07 -0.55 8.28 8.18 1o65A1 THR 214 HA -0.09 -0.03 0.32 -0.75 4.39 3.84 1o65A1 THR 214 HB -0.33 0.09 0.16 -0.04 4.32 4.19 1o65A1 THR 214 HG23 -0.26 -0.01 -0.08 -0.04 1.22 0.83 1o65A1 MET 215 H -0.11 0.63 -0.14 -0.55 8.47 8.29 1o65A1 MET 215 HA -0.31 0.01 0.50 -0.75 4.52 3.97 1o65A1 MET 215 HB2 -0.02 0.09 0.14 -0.04 2.15 2.31 1o65A1 MET 215 HB3 -0.06 -0.07 0.09 -0.04 2.03 1.96 1o65A1 MET 215 HG2 -0.14 0.14 0.09 -0.04 2.63 2.69 1o65A1 MET 215 HG3 0.02 -0.04 -0.01 -0.04 2.56 2.49 1o65A1 MET 215 HE3 -0.46 0.01 -0.03 -0.04 2.10 1.58 1o65A1 GLN 216 H -0.03 0.83 -0.05 -0.55 8.47 8.68 1o65A1 GLN 216 HA 0.01 -0.03 0.37 -0.75 4.36 3.96 1o65A1 GLN 216 HB2 0.01 0.05 0.12 -0.04 2.15 2.28 1o65A1 GLN 216 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 1o65A1 GLN 216 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.33 1o65A1 GLN 216 HG3 0.02 -0.04 -0.12 -0.04 2.39 2.21 1o65A1 GLN 216 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 1o65A1 GLN 216 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 1o65A1 LYS 217 H -0.04 0.82 -0.07 -0.55 8.42 8.58 1o65A1 LYS 217 HA 0.00 -0.04 0.44 -0.75 4.32 3.97 1o65A1 LYS 217 HB2 -0.04 0.12 0.13 -0.04 1.87 2.04 1o65A1 LYS 217 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.71 1o65A1 LYS 217 HG2 -0.01 0.19 0.02 -0.04 1.46 1.61 1o65A1 LYS 217 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.34 1o65A1 LYS 217 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1o65A1 LYS 217 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1o65A1 LYS 217 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1o65A1 LYS 217 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1o65A1 ARG 218 H -0.12 0.52 -0.21 -0.55 8.46 8.11 1o65A1 ARG 218 HA 0.06 0.10 0.55 -0.75 4.34 4.30 1o65A1 ARG 218 HB2 -0.55 0.12 0.20 -0.04 1.90 1.63 1o65A1 ARG 218 HB3 -0.25 -0.12 -0.01 -0.04 1.80 1.38 1o65A1 ARG 218 HG2 -0.08 0.12 0.27 -0.04 1.67 1.94 1o65A1 ARG 218 HG3 -0.20 0.17 0.15 -0.04 1.67 1.74 1o65A1 ARG 218 HD2 -0.93 -0.01 0.03 -0.04 3.22 2.27 1o65A1 ARG 218 HD3 -0.50 -0.05 0.00 -0.04 3.22 2.63 1o65A1 ARG 219 H 0.01 0.47 -0.07 -0.55 8.46 8.32 1o65A1 ARG 219 HA 0.32 -0.04 0.33 -0.75 4.34 4.20 1o65A1 ARG 219 HB2 0.09 0.08 0.12 -0.04 1.90 2.15 1o65A1 ARG 219 HB3 0.14 -0.07 0.06 -0.04 1.80 1.89 1o65A1 ARG 219 HG2 0.19 -0.10 0.04 -0.04 1.67 1.77 1o65A1 ARG 219 HG3 0.06 0.24 0.05 -0.04 1.67 1.98 1o65A1 ARG 219 HD2 0.14 -0.01 -0.18 -0.04 3.22 3.13 1o65A1 ARG 219 HD3 0.11 0.01 -0.03 -0.04 3.22 3.26 1o65A1 LEU 220 H 0.06 0.42 -0.16 -0.55 8.37 8.15 1o65A1 LEU 220 HA 0.05 0.06 0.44 -0.75 4.35 4.15 1o65A1 LEU 220 HB2 0.03 0.08 0.13 -0.04 1.64 1.83 1o65A1 LEU 220 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1o65A1 LEU 220 HG 0.04 0.02 0.02 -0.04 1.64 1.68 1o65A1 LEU 220 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1o65A1 LEU 220 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1o65A1 SER 221 H 0.05 0.48 -0.06 -0.55 8.46 8.39 1o65A1 SER 221 HA -0.00 0.08 0.60 -0.75 4.49 4.42 1o65A1 SER 221 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 1o65A1 SER 221 HB3 0.01 0.03 0.11 -0.04 3.93 4.05 1o65A1 GLY 222 H 0.10 0.55 -0.12 -0.55 8.43 8.41 1o65A1 GLY 222 HA2 -0.41 -0.01 0.28 -0.51 4.01 3.36 1o65A1 GLY 222 HA3 -0.26 0.04 0.50 -0.51 4.01 3.78 1o65A1 LYS 223 H 0.06 0.19 -0.06 -0.55 8.42 8.05 1o65A1 LYS 223 HA -0.08 0.16 0.90 -0.75 4.32 4.56 1o65A1 LYS 223 HB2 -0.02 -0.04 -0.20 -0.04 1.87 1.57 1o65A1 LYS 223 HB3 -0.01 0.03 -0.09 -0.04 1.79 1.67 1o65A1 LYS 223 HG2 -0.09 0.01 0.00 -0.04 1.46 1.34 1o65A1 LYS 223 HG3 -0.11 0.11 -0.54 -0.04 1.46 0.89 1o65A1 LYS 223 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 1o65A1 LYS 223 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.53 1o65A1 LYS 223 HE2 -0.04 0.06 -0.11 -0.04 2.99 2.86 1o65A1 LYS 223 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 1o65A1 ILE 224 H 0.09 0.15 0.12 -0.55 8.25 8.07 1o65A1 ILE 224 HA 0.05 0.11 0.77 -0.75 4.18 4.36 1o65A1 ILE 224 HB 0.01 -0.06 0.16 -0.04 1.89 1.96 1o65A1 ILE 224 HG12 0.23 0.07 -0.06 -0.04 1.49 1.69 1o65A1 ILE 224 HG13 0.37 -0.14 -0.03 -0.04 1.21 1.37 1o65A1 ILE 224 HG23 -0.02 0.10 -0.03 -0.04 0.93 0.94 1o65A1 ILE 224 HD13 0.21 0.01 -0.02 -0.04 0.88 1.04 1o65A1 GLU 225 H -0.01 0.14 0.11 -0.55 8.60 8.29 1o65A1 GLU 225 HA -0.03 0.01 0.42 -0.75 4.29 3.94 1o65A1 GLU 225 HB2 0.02 -0.05 0.11 -0.04 2.09 2.12 1o65A1 GLU 225 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 1o65A1 GLU 225 HG2 0.16 0.07 -0.45 -0.04 2.34 2.08 1o65A1 GLU 225 HG3 0.07 -0.02 -0.05 -0.04 2.34 2.30 1o65A1 ASP 226 H -0.03 0.06 0.16 -0.55 8.40 8.05 1o65A1 ASP 226 HA -0.23 0.15 0.52 -0.75 4.63 4.32 1o65A1 ASP 226 HB2 -0.03 0.07 0.14 -0.04 2.71 2.85 1o65A1 ASP 226 HB3 0.02 -0.03 0.08 -0.04 2.70 2.72 1o65A1 PHE 227 H -0.08 0.17 0.20 -0.55 8.34 8.08 1o65A1 PHE 227 HA 0.06 0.24 0.83 -0.75 4.62 4.99 1o65A1 PHE 227 HB2 0.09 0.01 0.03 -0.04 3.15 3.23 1o65A1 PHE 227 HB3 0.02 -0.01 0.11 -0.04 3.06 3.13 1o65A1 PHE 227 HD2 0.11 -0.03 -0.18 -0.04 7.28 7.13 1o65A1 PHE 227 HE2 0.18 0.04 -0.03 -0.04 7.38 7.53 1o65A1 PHE 227 HZ 0.22 0.23 0.09 -0.04 7.32 7.82 1o65A1 SER 228 H 0.14 0.08 -0.01 -0.55 8.46 8.13 1o65A1 SER 228 HA 0.35 0.09 0.23 -0.75 4.49 4.41 1o65A1 SER 228 HB2 0.08 -0.02 0.07 -0.04 3.95 4.04 1o65A1 SER 228 HB3 0.12 0.10 -0.03 -0.04 3.93 4.08 1o65A1 ARG 229 H 0.10 0.12 -0.14 -0.55 8.46 7.99 1o65A1 ARG 229 HA 0.04 0.20 0.49 -0.75 4.34 4.32 1o65A1 ARG 229 HB2 0.06 0.01 0.04 -0.04 1.90 1.96 1o65A1 ARG 229 HB3 0.01 0.03 -0.03 -0.04 1.80 1.76 1o65A1 ARG 229 HG2 0.04 -0.07 0.01 -0.04 1.67 1.61 1o65A1 ARG 229 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 1o65A1 ARG 229 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1o65A1 ARG 229 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 1o65A1 ARG 230 H 0.11 0.13 -0.20 -0.55 8.46 7.95 1o65A1 ARG 230 HA 0.16 0.03 0.47 -0.75 4.34 4.24 1o65A1 ARG 230 HB2 0.09 -0.02 0.10 -0.04 1.90 2.03 1o65A1 ARG 230 HB3 0.08 0.08 0.16 -0.04 1.80 2.07 1o65A1 ARG 230 HG2 -0.05 0.17 -0.11 -0.04 1.67 1.64 1o65A1 ARG 230 HG3 0.04 -0.11 0.07 -0.04 1.67 1.64 1o65A1 ARG 230 HD2 0.03 0.09 -0.11 -0.04 3.22 3.18 1o65A1 ARG 230 HD3 0.08 -0.07 -0.02 -0.04 3.22 3.17 1o65A1 LEU 231 H 0.04 0.53 -0.08 -0.55 8.37 8.31 1o65A1 LEU 231 HA -0.24 0.02 0.14 -0.75 4.35 3.51 1o65A1 LEU 231 HB2 -0.07 0.05 -0.04 -0.04 1.64 1.55 1o65A1 LEU 231 HB3 -0.73 -0.09 -0.16 -0.04 1.64 0.62 1o65A1 LEU 231 HG -0.15 0.03 -0.03 -0.04 1.64 1.45 1o65A1 LEU 231 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1o65A1 LEU 231 HD23 -0.37 -0.01 -0.29 -0.04 0.89 0.17 1o65A1 TRP 232 H 0.15 0.45 -0.14 -0.55 7.97 7.88 1o65A1 TRP 232 HA 0.01 0.18 0.89 -0.75 4.62 4.95 1o65A1 TRP 232 HB2 -0.01 0.16 0.07 -0.04 3.23 3.41 1o65A1 TRP 232 HB3 -0.00 -0.12 0.05 -0.04 3.23 3.12 1o65A1 TRP 232 HD1 0.03 0.02 -0.03 -0.04 7.22 7.19 1o65A1 TRP 232 HE1 0.04 -0.00 -0.08 -0.04 10.20 10.11 1o65A1 TRP 232 HE3 0.02 0.01 0.06 -0.04 7.59 7.63 1o65A1 TRP 232 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.40 1o65A1 TRP 232 HZ3 0.02 0.08 -0.08 -0.04 7.13 7.10 1o65A1 TRP 232 HH2 0.03 -0.06 -0.04 -0.04 7.19 7.08 1o65A1 GLY 233 H -0.10 0.55 -0.01 -0.55 8.43 8.33 1o65A1 GLY 233 HA2 -0.64 0.08 0.39 -0.51 4.01 3.33 1o65A1 GLY 233 HA3 -1.02 -0.04 0.40 -0.51 4.01 2.84 1o65A1 LYS 234 H -0.14 0.12 0.13 -0.55 8.42 7.97 1o65A1 LYS 234 HA -0.03 0.02 0.40 -0.75 4.32 3.96 1o65A1 GLU 235 H 0.03 0.49 0.11 -0.55 8.60 8.69 1o65A1 GLU 235 HA 0.00 -0.01 0.15 -0.75 4.29 3.68