============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 4 0.900 1.587 81.111 43.406 -99.200 -91.000 PHE 7 1.000 6.588 70.324 47.075 -99.200 -91.000 TYR 8 0.840 1.820 74.503 52.403 -99.200 -91.000 TYR 13 0.840 13.371 58.668 61.510 -99.200 -91.000 TYR 22 0.840 7.215 68.794 59.188 -99.200 -91.000 HIS 24 0.900 4.994 73.048 56.436 -99.200 -91.000 PHE 26 1.000 3.338 79.433 47.967 -99.200 -91.000 PHE 32 1.000 7.991 75.544 58.747 -99.200 -91.000 TYR 33 0.840 16.157 74.098 60.063 -99.200 -91.000 TRP 43 1.040 9.418 80.478 60.837 -99.200 -91.000 TRP6 43 1.020 7.713 80.287 59.208 -99.200 -91.000 PHE 48 1.000 8.393 84.967 54.197 -99.200 -91.000 PHE 54 1.000 4.712 73.331 61.641 -99.200 -91.000 HIS 68 0.900 3.608 52.768 63.443 -99.200 -91.000 PHE 79 1.000 14.240 43.692 57.539 -99.200 -91.000 PHE 92 1.000 24.249 79.089 40.932 -99.200 -91.000 PHE 108 1.000 20.884 72.657 41.507 -99.200 -91.000 PHE 113 1.000 17.133 57.886 48.459 -99.200 -91.000 TRP 121 1.040 31.470 76.812 49.620 -99.200 -91.000 TRP6 121 1.020 31.144 76.990 47.291 -99.200 -91.000 TYR 133 0.840 22.103 79.458 55.645 -99.200 -91.000 PHE 137 1.000 20.384 66.149 52.385 -99.200 -91.000 HIS 143 0.900 9.134 60.642 44.948 -99.200 -91.000 PHE 145 1.000 15.421 63.862 49.788 -99.200 -91.000 HIS 146 0.900 16.756 70.905 44.984 -99.200 -91.000 TYR 150 0.840 23.215 79.714 49.523 -99.200 -91.000 PHE 153 1.000 32.978 84.799 45.873 -99.200 -91.000 TYR 161 0.840 36.710 81.010 46.131 -99.200 -91.000 HIS 167 0.900 25.538 60.136 47.573 -99.200 -91.000 TRP 168 1.040 26.701 55.775 50.743 -99.200 -91.000 TRP6 168 1.020 26.699 56.110 53.072 -99.200 -91.000 HIS 177 0.900 38.581 71.925 40.774 -99.200 -91.000 TRP 178 1.040 32.791 79.873 39.087 -99.200 -91.000 TRP6 178 1.020 32.985 82.000 40.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iaoA1 GLU 1 HA -0.00 -0.05 0.16 -0.75 4.29 3.64 1iaoA1 GLU 1 HB2 0.01 0.09 0.12 -0.04 2.09 2.26 1iaoA1 GLU 1 HB3 -0.02 -0.13 0.16 -0.04 1.99 1.96 1iaoA1 GLU 1 HG2 0.06 -0.00 0.03 -0.04 2.34 2.38 1iaoA1 GLU 1 HG3 0.07 0.00 0.03 -0.04 2.34 2.41 1iaoA1 ALA 2 H -0.24 0.11 0.08 -0.55 8.40 7.81 1iaoA1 ALA 2 HA -0.12 0.15 0.79 -0.75 4.34 4.40 1iaoA1 ALA 2 HB3 -0.18 -0.02 0.05 -0.04 1.41 1.22 1iaoA1 ASP 3 H -0.17 0.09 0.14 -0.55 8.40 7.92 1iaoA1 ASP 3 HA -0.14 0.08 0.47 -0.75 4.63 4.29 1iaoA1 ASP 3 HB2 -0.11 -0.02 0.09 -0.04 2.71 2.62 1iaoA1 ASP 3 HB3 -0.09 0.01 0.02 -0.04 2.70 2.60 1iaoA1 HIS 4 H -0.06 0.32 0.26 -0.55 8.41 8.38 1iaoA1 HIS 4 HA -0.29 0.08 0.67 -0.75 4.63 4.33 1iaoA1 HIS 4 HB2 0.04 0.04 0.05 -0.04 3.26 3.35 1iaoA1 HIS 4 HB3 -0.09 -0.06 -0.03 -0.04 3.20 2.98 1iaoA1 HIS 4 HD2 0.15 0.01 -0.05 -0.04 6.97 7.04 1iaoA1 HIS 4 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 1iaoA1 VAL 5 H -0.47 0.17 0.16 -0.55 8.24 7.55 1iaoA1 VAL 5 HA -0.15 0.22 0.92 -0.75 4.13 4.36 1iaoA1 VAL 5 HB -0.19 0.10 -0.01 -0.04 2.12 1.98 1iaoA1 VAL 5 HG13 -0.35 -0.04 -0.00 -0.04 0.97 0.53 1iaoA1 VAL 5 HG23 -0.50 -0.00 -0.21 -0.04 0.95 0.19 1iaoA1 GLY 6 H -0.16 0.22 0.16 -0.55 8.43 8.11 1iaoA1 GLY 6 HA2 -0.36 0.16 1.01 -0.51 4.01 4.30 1iaoA1 GLY 6 HA3 -0.70 0.05 0.36 -0.51 4.01 3.21 1iaoA1 PHE 7 H -0.50 0.74 0.28 -0.55 8.34 8.31 1iaoA1 PHE 7 HA -0.33 0.19 0.82 -0.75 4.62 4.54 1iaoA1 PHE 7 HB2 -0.23 -0.08 0.18 -0.04 3.15 2.98 1iaoA1 PHE 7 HB3 -0.22 -0.01 0.08 -0.04 3.06 2.86 1iaoA1 PHE 7 HD2 -0.15 0.06 -0.03 -0.04 7.28 7.12 1iaoA1 PHE 7 HE2 -0.08 0.06 -0.08 -0.04 7.38 7.24 1iaoA1 PHE 7 HZ -0.07 0.02 -0.10 -0.04 7.32 7.13 1iaoA1 TYR 8 H -0.16 0.29 -0.02 -0.55 8.29 7.85 1iaoA1 TYR 8 HA -1.20 0.14 1.10 -0.75 4.56 3.85 1iaoA1 TYR 8 HB2 -0.06 0.05 0.16 -0.04 3.06 3.18 1iaoA1 TYR 8 HB3 -0.15 0.04 0.03 -0.04 2.98 2.85 1iaoA1 TYR 8 HD2 -0.13 0.05 -0.08 -0.04 7.15 6.96 1iaoA1 TYR 8 HE2 0.10 0.04 -0.04 -0.04 6.85 6.90 1iaoA1 GLY 9 H -0.43 0.30 0.25 -0.55 8.43 8.01 1iaoA1 GLY 9 HA2 0.28 0.00 0.29 -0.51 4.01 4.08 1iaoA1 GLY 9 HA3 0.08 0.23 0.93 -0.51 4.01 4.74 1iaoA1 THR 10 H -0.31 0.00 0.05 -0.55 8.28 7.47 1iaoA1 THR 10 HA -0.18 0.04 0.35 -0.75 4.39 3.85 1iaoA1 THR 10 HB -0.23 -0.08 0.07 -0.04 4.32 4.04 1iaoA1 THR 10 HG23 -0.19 0.02 -0.12 -0.04 1.22 0.90 1iaoA1 THR 11 H -0.06 0.20 0.26 -0.55 8.28 8.14 1iaoA1 THR 11 HA 0.06 0.29 1.16 -0.75 4.39 5.14 1iaoA1 THR 11 HB 0.08 -0.03 0.07 -0.04 4.32 4.41 1iaoA1 THR 11 HG23 0.19 0.01 -0.21 -0.04 1.22 1.18 1iaoA1 VAL 12 H 0.12 0.55 0.41 -0.55 8.24 8.77 1iaoA1 VAL 12 HA 0.11 0.23 1.02 -0.75 4.13 4.74 1iaoA1 VAL 12 HB -0.03 -0.08 -0.02 -0.04 2.12 1.95 1iaoA1 VAL 12 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.89 1iaoA1 VAL 12 HG23 0.14 0.02 -0.25 -0.04 0.95 0.82 1iaoA1 TYR 13 H 0.12 0.28 0.16 -0.55 8.29 8.30 1iaoA1 TYR 13 HA -0.01 0.30 0.90 -0.75 4.56 5.00 1iaoA1 TYR 13 HB2 0.03 -0.06 -0.39 -0.04 3.06 2.61 1iaoA1 TYR 13 HB3 0.02 -0.00 -0.12 -0.04 2.98 2.84 1iaoA1 TYR 13 HD2 0.03 -0.02 -0.13 -0.04 7.15 6.98 1iaoA1 TYR 13 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 1iaoA1 GLN 14 H -0.50 0.69 0.25 -0.55 8.47 8.36 1iaoA1 GLN 14 HA -0.03 0.15 0.96 -0.75 4.36 4.69 1iaoA1 GLN 14 HB2 -0.20 -0.02 0.00 -0.04 2.15 1.89 1iaoA1 GLN 14 HB3 -0.11 0.01 -0.05 -0.04 2.02 1.83 1iaoA1 GLN 14 HG2 -0.14 0.06 -0.17 -0.04 2.40 2.11 1iaoA1 GLN 14 HG3 -0.22 -0.02 -0.27 -0.04 2.39 1.84 1iaoA1 GLN 14 HE21 -0.27 -0.01 -0.14 -0.04 6.97 6.51 1iaoA1 GLN 14 HE22 -0.17 0.00 -0.05 -0.04 7.69 7.44 1iaoA1 SER 15 H 0.02 0.17 0.11 -0.55 8.46 8.21 1iaoA1 SER 15 HA 0.07 0.05 0.41 -0.75 4.49 4.27 1iaoA1 SER 15 HB2 0.06 0.02 0.11 -0.04 3.95 4.09 1iaoA1 SER 15 HB3 0.05 0.09 0.06 -0.04 3.93 4.09 1iaoA1 PRO 16 HA 0.02 0.23 1.29 -0.51 4.44 5.47 1iaoA1 PRO 16 HB2 0.01 0.03 0.13 -0.04 2.28 2.41 1iaoA1 PRO 16 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1iaoA1 PRO 16 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1iaoA1 PRO 16 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1iaoA1 PRO 16 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 1iaoA1 PRO 16 HD3 0.03 0.05 0.16 -0.04 3.65 3.85 1iaoA1 GLY 17 H 0.00 0.23 0.22 -0.55 8.43 8.33 1iaoA1 GLY 17 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.75 1iaoA1 GLY 17 HA3 -0.04 0.18 0.76 -0.51 4.01 4.39 1iaoA1 ASP 18 H -0.04 0.34 0.12 -0.55 8.40 8.27 1iaoA1 ASP 18 HA -0.12 0.05 0.35 -0.75 4.63 4.16 1iaoA1 ASP 18 HB2 0.02 0.13 -0.06 -0.04 2.71 2.76 1iaoA1 ASP 18 HB3 0.15 -0.04 0.21 -0.04 2.70 2.97 1iaoA1 ILE 19 H -0.30 0.23 -0.26 -0.55 8.25 7.37 1iaoA1 ILE 19 HA -0.18 0.14 0.84 -0.75 4.18 4.23 1iaoA1 ILE 19 HB -0.14 0.05 -0.07 -0.04 1.89 1.69 1iaoA1 ILE 19 HG12 -0.10 0.00 0.08 -0.04 1.49 1.43 1iaoA1 ILE 19 HG13 -0.12 -0.00 -0.02 -0.04 1.21 1.03 1iaoA1 ILE 19 HG23 -0.23 -0.01 -0.07 -0.04 0.93 0.58 1iaoA1 ILE 19 HD13 -0.15 0.02 -0.19 -0.04 0.88 0.52 1iaoA1 GLY 20 H -0.12 0.23 0.26 -0.55 8.43 8.25 1iaoA1 GLY 20 HA2 -0.14 0.25 0.87 -0.51 4.01 4.49 1iaoA1 GLY 20 HA3 0.05 0.01 0.38 -0.51 4.01 3.94 1iaoA1 GLN 21 H 0.11 0.51 0.42 -0.55 8.47 8.97 1iaoA1 GLN 21 HA 0.14 0.09 0.76 -0.75 4.36 4.60 1iaoA1 GLN 21 HB2 0.06 0.04 0.10 -0.04 2.15 2.31 1iaoA1 GLN 21 HB3 0.00 -0.00 -0.19 -0.04 2.02 1.79 1iaoA1 GLN 21 HG2 0.07 -0.02 -0.26 -0.04 2.40 2.14 1iaoA1 GLN 21 HG3 0.10 -0.02 -0.24 -0.04 2.39 2.20 1iaoA1 GLN 21 HE21 0.26 -0.20 0.04 -0.04 6.97 7.04 1iaoA1 GLN 21 HE22 -0.00 0.06 -0.07 -0.04 7.69 7.64 1iaoA1 TYR 22 H 0.26 0.24 0.27 -0.55 8.29 8.51 1iaoA1 TYR 22 HA 0.11 0.46 1.01 -0.75 4.56 5.39 1iaoA1 TYR 22 HB2 0.14 0.05 -0.11 -0.04 3.06 3.10 1iaoA1 TYR 22 HB3 0.16 -0.12 0.10 -0.04 2.98 3.08 1iaoA1 TYR 22 HD2 0.15 -0.05 -0.22 -0.04 7.15 7.00 1iaoA1 TYR 22 HE2 -0.06 0.02 -0.12 -0.04 6.85 6.65 1iaoA1 THR 23 H -0.44 0.62 0.31 -0.55 8.28 8.22 1iaoA1 THR 23 HA 0.02 0.15 0.95 -0.75 4.39 4.76 1iaoA1 THR 23 HB -0.06 0.00 0.18 -0.04 4.32 4.40 1iaoA1 THR 23 HG23 0.10 -0.04 -0.21 -0.04 1.22 1.03 1iaoA1 HIS 24 H -0.37 0.51 0.39 -0.55 8.41 8.40 1iaoA1 HIS 24 HA -0.21 0.36 1.04 -0.75 4.63 5.07 1iaoA1 HIS 24 HB2 -1.95 -0.04 0.07 -0.04 3.26 1.30 1iaoA1 HIS 24 HB3 -0.41 0.01 0.01 -0.04 3.20 2.76 1iaoA1 HIS 24 HD2 -0.37 0.32 -0.46 -0.04 6.97 6.42 1iaoA1 HIS 24 HE1 0.11 0.05 -0.08 -0.04 7.75 7.78 1iaoA1 GLU 25 H -0.05 0.54 0.42 -0.55 8.60 8.96 1iaoA1 GLU 25 HA 0.06 0.11 1.08 -0.75 4.29 4.79 1iaoA1 GLU 25 HB2 0.04 -0.10 -0.21 -0.04 2.09 1.78 1iaoA1 GLU 25 HB3 0.07 0.10 -0.48 -0.04 1.99 1.64 1iaoA1 GLU 25 HG2 0.03 0.01 -0.40 -0.04 2.34 1.94 1iaoA1 GLU 25 HG3 0.12 -0.00 -0.11 -0.04 2.34 2.31 1iaoA1 PHE 26 H 0.14 0.74 0.25 -0.55 8.34 8.91 1iaoA1 PHE 26 HA -0.18 0.14 0.96 -0.75 4.62 4.79 1iaoA1 PHE 26 HB2 0.08 -0.01 -0.11 -0.04 3.15 3.07 1iaoA1 PHE 26 HB3 0.04 0.05 0.10 -0.04 3.06 3.21 1iaoA1 PHE 26 HD2 -0.03 -0.01 -0.02 -0.04 7.28 7.17 1iaoA1 PHE 26 HE2 -0.21 0.01 -0.09 -0.04 7.38 7.04 1iaoA1 PHE 26 HZ -0.30 0.05 -0.06 -0.04 7.32 6.97 1iaoA1 ASP 27 H -0.68 0.57 0.27 -0.55 8.40 8.02 1iaoA1 ASP 27 HA -0.37 0.03 0.40 -0.75 4.63 3.93 1iaoA1 ASP 27 HB2 -0.18 0.15 -0.09 -0.04 2.71 2.55 1iaoA1 ASP 27 HB3 -0.14 0.05 0.23 -0.04 2.70 2.80 1iaoA1 GLY 28 H -0.27 0.05 -0.23 -0.55 8.43 7.44 1iaoA1 GLY 28 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1iaoA1 GLY 28 HA3 -0.00 0.12 0.31 -0.51 4.01 3.93 1iaoA1 ASP 29 H 0.02 0.46 -0.61 -0.55 8.40 7.73 1iaoA1 ASP 29 HA 0.10 0.17 0.96 -0.75 4.63 5.10 1iaoA1 ASP 29 HB2 0.13 0.09 0.11 -0.04 2.71 3.00 1iaoA1 ASP 29 HB3 0.12 0.01 -0.02 -0.04 2.70 2.77 1iaoA1 GLU 30 H 0.10 0.19 0.12 -0.55 8.60 8.46 1iaoA1 GLU 30 HA 0.05 0.03 0.54 -0.75 4.29 4.16 1iaoA1 GLU 30 HB2 0.06 0.00 0.07 -0.04 2.09 2.19 1iaoA1 GLU 30 HB3 0.10 0.02 0.18 -0.04 1.99 2.24 1iaoA1 GLU 30 HG2 0.14 0.00 -0.25 -0.04 2.34 2.19 1iaoA1 GLU 30 HG3 0.05 0.05 -0.18 -0.04 2.34 2.22 1iaoA1 LEU 31 H -0.01 0.66 0.63 -0.55 8.37 9.11 1iaoA1 LEU 31 HA 0.32 0.05 0.53 -0.75 4.35 4.50 1iaoA1 LEU 31 HB2 -0.30 0.04 0.12 -0.04 1.64 1.45 1iaoA1 LEU 31 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 1iaoA1 LEU 31 HG 0.19 -0.05 -0.09 -0.04 1.64 1.64 1iaoA1 LEU 31 HD13 0.29 -0.02 -0.20 -0.04 0.93 0.96 1iaoA1 LEU 31 HD23 0.35 0.01 -0.05 -0.04 0.89 1.16 1iaoA1 PHE 32 H -0.52 0.37 0.32 -0.55 8.34 7.96 1iaoA1 PHE 32 HA -0.08 0.15 0.64 -0.75 4.62 4.58 1iaoA1 PHE 32 HB2 -0.78 0.07 -0.28 -0.04 3.15 2.12 1iaoA1 PHE 32 HB3 -1.31 0.03 -0.29 -0.04 3.06 1.45 1iaoA1 PHE 32 HD2 -1.20 0.05 -0.55 -0.04 7.28 5.53 1iaoA1 PHE 32 HE2 -0.48 0.01 -0.24 -0.04 7.38 6.63 1iaoA1 PHE 32 HZ -2.26 0.00 -0.17 -0.04 7.32 4.85 1iaoA1 TYR 33 H 0.01 0.57 0.32 -0.55 8.29 8.64 1iaoA1 TYR 33 HA 0.16 0.24 0.97 -0.75 4.56 5.17 1iaoA1 TYR 33 HB2 0.09 0.06 0.19 -0.04 3.06 3.36 1iaoA1 TYR 33 HB3 0.06 -0.05 -0.00 -0.04 2.98 2.94 1iaoA1 TYR 33 HD2 0.08 0.02 -0.14 -0.04 7.15 7.07 1iaoA1 TYR 33 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1iaoA1 VAL 34 H 0.35 0.43 0.24 -0.55 8.24 8.71 1iaoA1 VAL 34 HA -0.10 0.14 1.02 -0.75 4.13 4.45 1iaoA1 VAL 34 HB 0.16 -0.01 0.05 -0.04 2.12 2.28 1iaoA1 VAL 34 HG13 0.01 -0.01 -0.40 -0.04 0.97 0.53 1iaoA1 VAL 34 HG23 0.17 -0.01 -0.18 -0.04 0.95 0.88 1iaoA1 ASP 35 H -0.11 0.88 0.34 -0.55 8.40 8.96 1iaoA1 ASP 35 HA 0.23 0.05 0.54 -0.75 4.63 4.70 1iaoA1 ASP 35 HB2 0.07 0.08 0.13 -0.04 2.71 2.96 1iaoA1 ASP 35 HB3 0.02 -0.03 0.19 -0.04 2.70 2.83 1iaoA1 LEU 36 H 0.13 0.22 0.31 -0.55 8.37 8.49 1iaoA1 LEU 36 HA 0.06 0.10 0.53 -0.75 4.35 4.29 1iaoA1 LEU 36 HB2 0.09 0.01 0.19 -0.04 1.64 1.88 1iaoA1 LEU 36 HB3 0.09 0.05 0.02 -0.04 1.64 1.76 1iaoA1 LEU 36 HG 0.15 0.10 0.18 -0.04 1.64 2.03 1iaoA1 LEU 36 HD13 0.15 0.02 -0.14 -0.04 0.93 0.92 1iaoA1 LEU 36 HD23 0.12 -0.04 -0.19 -0.04 0.89 0.73 1iaoA1 ASP 37 H 0.06 0.12 0.10 -0.55 8.40 8.14 1iaoA1 ASP 37 HA 0.04 0.15 0.42 -0.75 4.63 4.48 1iaoA1 ASP 37 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 1iaoA1 ASP 37 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1iaoA1 LYS 38 H 0.04 -0.08 -0.71 -0.55 8.42 7.12 1iaoA1 LYS 38 HA 0.02 0.29 0.93 -0.75 4.32 4.80 1iaoA1 LYS 38 HB2 0.03 -0.09 -0.06 -0.04 1.87 1.71 1iaoA1 LYS 38 HB3 0.02 0.02 0.08 -0.04 1.79 1.86 1iaoA1 LYS 38 HG2 0.02 0.03 -0.00 -0.04 1.46 1.46 1iaoA1 LYS 38 HG3 0.02 0.09 -0.35 -0.04 1.46 1.18 1iaoA1 LYS 38 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 1iaoA1 LYS 38 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1iaoA1 LYS 38 HE2 0.03 -0.07 -0.10 -0.04 2.99 2.81 1iaoA1 LYS 38 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 1iaoA1 LYS 39 H 0.03 0.14 -0.19 -0.55 8.42 7.85 1iaoA1 LYS 39 HA 0.00 0.02 0.37 -0.75 4.32 3.96 1iaoA1 LYS 39 HB2 -0.01 0.09 -0.06 -0.04 1.87 1.85 1iaoA1 LYS 39 HB3 -0.02 -0.12 0.13 -0.04 1.79 1.74 1iaoA1 LYS 39 HG2 0.01 0.10 0.04 -0.04 1.46 1.56 1iaoA1 LYS 39 HG3 0.01 0.03 -0.25 -0.04 1.46 1.21 1iaoA1 LYS 39 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1iaoA1 LYS 39 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 1iaoA1 LYS 39 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1iaoA1 LYS 39 HE3 0.01 0.09 -0.04 -0.04 2.99 3.01 1iaoA1 LYS 40 H -0.01 0.37 0.07 -0.55 8.42 8.30 1iaoA1 LYS 40 HA -0.04 0.11 0.87 -0.75 4.32 4.50 1iaoA1 LYS 40 HB2 -0.01 0.13 -0.24 -0.04 1.87 1.72 1iaoA1 LYS 40 HB3 -0.03 -0.05 -0.09 -0.04 1.79 1.58 1iaoA1 LYS 40 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 1iaoA1 LYS 40 HG3 -0.02 -0.03 0.20 -0.04 1.46 1.57 1iaoA1 LYS 40 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1iaoA1 LYS 40 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1iaoA1 LYS 40 HE2 -0.02 0.16 0.09 -0.04 2.99 3.18 1iaoA1 LYS 40 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1iaoA1 THR 41 H -0.07 0.20 0.19 -0.55 8.28 8.05 1iaoA1 THR 41 HA -0.23 0.05 0.70 -0.75 4.39 4.15 1iaoA1 THR 41 HB -0.07 0.02 0.24 -0.04 4.32 4.48 1iaoA1 THR 41 HG23 -0.71 -0.02 -0.20 -0.04 1.22 0.26 1iaoA1 VAL 42 H -0.49 0.69 0.46 -0.55 8.24 8.35 1iaoA1 VAL 42 HA -0.05 0.16 0.91 -0.75 4.13 4.40 1iaoA1 VAL 42 HB -1.55 -0.03 0.23 -0.04 2.12 0.72 1iaoA1 VAL 42 HG13 0.13 0.01 -0.13 -0.04 0.97 0.93 1iaoA1 VAL 42 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.69 1iaoA1 TRP 43 H 0.36 0.22 0.14 -0.55 7.97 8.14 1iaoA1 TRP 43 HA 0.25 0.06 0.62 -0.75 4.62 4.80 1iaoA1 TRP 43 HB2 0.09 -0.01 0.08 -0.04 3.23 3.34 1iaoA1 TRP 43 HB3 0.17 0.07 -0.09 -0.04 3.23 3.34 1iaoA1 TRP 43 HD1 -0.01 0.10 0.09 -0.04 7.22 7.37 1iaoA1 TRP 43 HE1 -0.11 -0.01 0.04 -0.04 10.20 10.08 1iaoA1 TRP 43 HE3 0.39 0.06 -0.05 -0.04 7.59 7.95 1iaoA1 TRP 43 HZ2 -0.03 -0.10 -0.29 -0.04 7.44 6.98 1iaoA1 TRP 43 HZ3 0.28 -0.02 -0.13 -0.04 7.13 7.22 1iaoA1 TRP 43 HH2 0.22 -0.03 -0.23 -0.04 7.19 7.11 1iaoA1 ARG 44 H 0.31 0.54 0.36 -0.55 8.46 9.11 1iaoA1 ARG 44 HA 0.23 0.04 0.44 -0.75 4.34 4.30 1iaoA1 ARG 44 HB2 0.20 -0.08 0.04 -0.04 1.90 2.02 1iaoA1 ARG 44 HB3 0.18 0.18 0.17 -0.04 1.80 2.29 1iaoA1 ARG 44 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.56 1iaoA1 ARG 44 HG3 0.09 -0.03 0.09 -0.04 1.67 1.78 1iaoA1 ARG 44 HD2 0.14 -0.06 0.04 -0.04 3.22 3.30 1iaoA1 ARG 44 HD3 0.09 -0.01 0.05 -0.04 3.22 3.31 1iaoA1 LEU 45 H 0.29 0.19 -0.04 -0.55 8.37 8.27 1iaoA1 LEU 45 HA -0.07 0.23 0.82 -0.75 4.35 4.58 1iaoA1 LEU 45 HB2 -0.37 0.04 0.18 -0.04 1.64 1.44 1iaoA1 LEU 45 HB3 -0.77 -0.14 0.07 -0.04 1.64 0.75 1iaoA1 LEU 45 HG -0.37 0.00 0.03 -0.04 1.64 1.27 1iaoA1 LEU 45 HD13 -0.09 0.08 -0.18 -0.04 0.93 0.69 1iaoA1 LEU 45 HD23 -0.75 0.01 -0.01 -0.04 0.89 0.10 1iaoA1 PRO 46 HA 0.12 0.07 0.39 -0.51 4.44 4.51 1iaoA1 PRO 46 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1iaoA1 PRO 46 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 1iaoA1 PRO 46 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1iaoA1 PRO 46 HG3 0.08 0.13 0.05 -0.04 2.03 2.26 1iaoA1 PRO 46 HD2 -0.03 0.03 0.20 -0.04 3.68 3.85 1iaoA1 PRO 46 HD3 0.04 0.52 0.12 -0.04 3.65 4.29 1iaoA1 GLU 47 H -0.04 0.17 -0.15 -0.55 8.60 8.04 1iaoA1 GLU 47 HA -0.02 0.09 0.32 -0.75 4.29 3.93 1iaoA1 GLU 47 HB2 0.04 0.05 -0.02 -0.04 2.09 2.12 1iaoA1 GLU 47 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 1iaoA1 GLU 47 HG2 -0.13 -0.07 -0.04 -0.04 2.34 2.06 1iaoA1 GLU 47 HG3 -0.15 0.02 -0.17 -0.04 2.34 2.00 1iaoA1 PHE 48 H 0.07 0.32 -0.64 -0.55 8.34 7.54 1iaoA1 PHE 48 HA -0.21 0.07 0.53 -0.75 4.62 4.25 1iaoA1 PHE 48 HB2 0.13 0.38 0.23 -0.04 3.15 3.84 1iaoA1 PHE 48 HB3 -0.13 -0.04 -0.01 -0.04 3.06 2.83 1iaoA1 PHE 48 HD2 0.14 -0.01 -0.09 -0.04 7.28 7.28 1iaoA1 PHE 48 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 1iaoA1 PHE 48 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 1iaoA1 GLY 49 H -0.28 0.30 0.05 -0.55 8.43 7.96 1iaoA1 GLY 49 HA2 -2.38 0.09 0.48 -0.51 4.01 1.69 1iaoA1 GLY 49 HA3 -0.92 -0.03 0.41 -0.51 4.01 2.95 1iaoA1 GLN 50 H -0.26 0.17 -0.86 -0.55 8.47 6.96 1iaoA1 GLN 50 HA -0.15 0.16 0.85 -0.75 4.36 4.47 1iaoA1 GLN 50 HB2 -0.08 0.11 0.01 -0.04 2.15 2.15 1iaoA1 GLN 50 HB3 -0.07 -0.05 0.10 -0.04 2.02 1.96 1iaoA1 GLN 50 HG2 -0.06 -0.00 -0.09 -0.04 2.40 2.20 1iaoA1 GLN 50 HG3 -0.09 0.14 -0.18 -0.04 2.39 2.22 1iaoA1 GLN 50 HE21 -0.02 -0.04 -0.12 -0.04 6.97 6.76 1iaoA1 GLN 50 HE22 -0.02 -0.00 -0.35 -0.04 7.69 7.28 1iaoA1 LEU 51 H -0.29 0.37 -0.04 -0.55 8.37 7.86 1iaoA1 LEU 51 HA -0.11 0.19 0.96 -0.75 4.35 4.63 1iaoA1 LEU 51 HB2 -0.09 0.01 -0.01 -0.04 1.64 1.51 1iaoA1 LEU 51 HB3 -0.16 0.02 0.10 -0.04 1.64 1.56 1iaoA1 LEU 51 HG -0.11 -0.03 0.09 -0.04 1.64 1.55 1iaoA1 LEU 51 HD13 -0.06 -0.00 0.11 -0.04 0.93 0.93 1iaoA1 LEU 51 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.77 1iaoA1 ILE 52 H -0.38 0.37 0.08 -0.55 8.25 7.77 1iaoA1 ILE 52 HA -0.09 0.13 0.82 -0.75 4.18 4.28 1iaoA1 LEU 53 H 0.04 0.19 0.13 -0.55 8.37 8.18 1iaoA1 LEU 53 HA 0.18 0.24 0.98 -0.75 4.35 4.99 1iaoA1 LEU 53 HB2 0.01 0.10 -0.03 -0.04 1.64 1.67 1iaoA1 LEU 53 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 1iaoA1 LEU 53 HG -0.00 -0.07 -0.57 -0.04 1.64 0.96 1iaoA1 LEU 53 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 1iaoA1 LEU 53 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 1iaoA1 PHE 54 H 0.21 0.29 0.05 -0.55 8.34 8.34 1iaoA1 PHE 54 HA -0.01 0.16 0.81 -0.75 4.62 4.83 1iaoA1 PHE 54 HB2 -0.06 0.06 -0.16 -0.04 3.15 2.95 1iaoA1 PHE 54 HB3 -0.58 -0.02 -0.00 -0.04 3.06 2.41 1iaoA1 PHE 54 HD2 -0.31 -0.01 -0.14 -0.04 7.28 6.78 1iaoA1 PHE 54 HE2 -0.09 -0.03 -0.12 -0.04 7.38 7.10 1iaoA1 PHE 54 HZ -0.19 -0.09 -0.13 -0.04 7.32 6.86 1iaoA1 GLU 55 H -0.47 0.17 0.04 -0.55 8.60 7.79 1iaoA1 GLU 55 HA -0.28 0.17 0.52 -0.75 4.29 3.95 1iaoA1 GLU 55 HB2 -0.35 -0.01 0.15 -0.04 2.09 1.84 1iaoA1 GLU 55 HB3 -0.26 -0.08 0.03 -0.04 1.99 1.64 1iaoA1 GLU 55 HG2 -0.13 0.05 0.05 -0.04 2.34 2.26 1iaoA1 GLU 55 HG3 -0.15 0.01 -0.00 -0.04 2.34 2.15 1iaoA1 PRO 56 HA -0.13 0.03 0.31 -0.51 4.44 4.14 1iaoA1 PRO 56 HB2 -0.09 0.09 -0.06 -0.04 2.28 2.17 1iaoA1 PRO 56 HB3 -0.07 -0.01 -0.17 -0.04 2.02 1.73 1iaoA1 PRO 56 HG2 -0.08 0.25 0.15 -0.04 2.03 2.31 1iaoA1 PRO 56 HG3 -0.10 -0.11 0.14 -0.04 2.03 1.92 1iaoA1 PRO 56 HD2 -0.16 0.09 0.25 -0.04 3.68 3.82 1iaoA1 PRO 56 HD3 -0.17 0.23 0.36 -0.04 3.65 4.03 1iaoA1 GLN 57 H -0.19 0.16 -0.22 -0.55 8.47 7.67 1iaoA1 GLN 57 HA -0.09 0.07 0.28 -0.75 4.36 3.87 1iaoA1 GLN 57 HB2 -0.13 -0.01 -0.03 -0.04 2.15 1.94 1iaoA1 GLN 57 HB3 -0.08 0.05 -0.01 -0.04 2.02 1.94 1iaoA1 GLN 57 HG2 -0.07 0.07 0.01 -0.04 2.40 2.37 1iaoA1 GLN 57 HG3 -0.10 0.00 0.05 -0.04 2.39 2.31 1iaoA1 GLN 57 HE21 -0.09 0.02 0.01 -0.04 6.97 6.86 1iaoA1 GLN 57 HE22 -0.08 0.04 -0.01 -0.04 7.69 7.60 1iaoA1 GLY 58 H -0.31 0.25 -0.36 -0.55 8.43 7.46 1iaoA1 GLY 58 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 1iaoA1 GLY 58 HA3 -0.06 0.08 0.25 -0.51 4.01 3.77 1iaoA1 GLY 59 H -0.05 0.23 -0.16 -0.55 8.43 7.90 1iaoA1 GLY 59 HA2 -1.34 0.03 0.35 -0.51 4.01 2.53 1iaoA1 GLY 59 HA3 -0.79 0.02 0.25 -0.51 4.01 2.98 1iaoA1 LEU 60 H -0.12 0.55 -0.19 -0.55 8.37 8.06 1iaoA1 LEU 60 HA -0.00 -0.03 0.30 -0.75 4.35 3.86 1iaoA1 LEU 60 HB2 -0.05 0.12 0.09 -0.04 1.64 1.77 1iaoA1 LEU 60 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1iaoA1 LEU 60 HG -0.06 0.16 -0.23 -0.04 1.64 1.47 1iaoA1 LEU 60 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1iaoA1 LEU 60 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1iaoA1 GLN 61 H -0.03 0.61 -0.20 -0.55 8.47 8.30 1iaoA1 GLN 61 HA -0.01 0.01 0.47 -0.75 4.36 4.08 1iaoA1 GLN 61 HB2 0.02 0.15 0.19 -0.04 2.15 2.47 1iaoA1 GLN 61 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 1iaoA1 GLN 61 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 1iaoA1 GLN 61 HG3 -0.03 0.22 -0.01 -0.04 2.39 2.53 1iaoA1 GLN 61 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.80 1iaoA1 GLN 61 HE22 -0.04 -0.04 -0.18 -0.04 7.69 7.38 1iaoA1 ASN 62 H 0.07 0.46 0.00 -0.55 8.53 8.51 1iaoA1 ASN 62 HA 0.08 -0.01 0.43 -0.75 4.76 4.51 1iaoA1 ASN 62 HB2 0.30 0.16 0.21 -0.04 2.88 3.50 1iaoA1 ASN 62 HB3 0.25 0.01 0.03 -0.04 2.79 3.03 1iaoA1 ASN 62 HD21 0.23 -0.05 0.08 -0.04 7.03 7.24 1iaoA1 ASN 62 HD22 0.37 0.26 0.13 -0.04 7.74 8.46 1iaoA1 ILE 63 H 0.10 0.50 -0.20 -0.55 8.25 8.10 1iaoA1 ILE 63 HA 0.12 0.03 0.34 -0.75 4.18 3.91 1iaoA1 ILE 63 HB 0.07 0.15 0.07 -0.04 1.89 2.14 1iaoA1 ILE 63 HG12 0.15 0.28 -0.04 -0.04 1.49 1.84 1iaoA1 ILE 63 HG13 0.15 -0.06 -0.11 -0.04 1.21 1.14 1iaoA1 ILE 63 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.94 1iaoA1 ILE 63 HD13 0.28 -0.04 -0.12 -0.04 0.88 0.96 1iaoA1 ALA 64 H 0.00 0.46 -0.25 -0.55 8.40 8.07 1iaoA1 ALA 64 HA -0.08 -0.00 0.48 -0.75 4.34 3.98 1iaoA1 ALA 64 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 1iaoA1 ALA 65 H -0.00 0.67 0.01 -0.55 8.40 8.53 1iaoA1 ALA 65 HA -0.03 -0.02 0.38 -0.75 4.34 3.93 1iaoA1 ALA 65 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1iaoA1 GLU 66 H -0.01 0.62 -0.29 -0.55 8.60 8.37 1iaoA1 GLU 66 HA 0.01 0.01 0.51 -0.75 4.29 4.06 1iaoA1 GLU 66 HB2 0.00 0.12 0.07 -0.04 2.09 2.24 1iaoA1 GLU 66 HB3 0.04 -0.05 -0.11 -0.04 1.99 1.83 1iaoA1 GLU 66 HG2 0.05 0.05 -0.03 -0.04 2.34 2.38 1iaoA1 GLU 66 HG3 0.08 -0.02 -0.12 -0.04 2.34 2.24 1iaoA1 LYS 67 H -0.27 0.66 -0.02 -0.55 8.42 8.23 1iaoA1 LYS 67 HA -0.53 -0.02 0.39 -0.75 4.32 3.40 1iaoA1 LYS 67 HB2 -0.26 0.12 0.28 -0.04 1.87 1.97 1iaoA1 LYS 67 HB3 -0.16 -0.03 -0.03 -0.04 1.79 1.53 1iaoA1 LYS 67 HG2 -0.45 -0.05 0.03 -0.04 1.46 0.95 1iaoA1 LYS 67 HG3 -1.43 0.03 0.02 -0.04 1.46 0.04 1iaoA1 LYS 67 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.55 1iaoA1 LYS 67 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1iaoA1 LYS 67 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1iaoA1 LYS 67 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 1iaoA1 HIS 68 H 0.02 0.67 -0.22 -0.55 8.41 8.33 1iaoA1 HIS 68 HA -0.05 -0.02 0.35 -0.75 4.63 4.15 1iaoA1 HIS 68 HB2 -0.05 0.02 0.10 -0.04 3.26 3.30 1iaoA1 HIS 68 HB3 -0.04 0.26 0.21 -0.04 3.20 3.58 1iaoA1 HIS 68 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.79 1iaoA1 HIS 68 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1iaoA1 ASN 69 H 0.09 0.62 0.02 -0.55 8.53 8.71 1iaoA1 ASN 69 HA -0.01 -0.03 0.39 -0.75 4.76 4.36 1iaoA1 ASN 69 HB2 0.03 0.05 0.18 -0.04 2.88 3.09 1iaoA1 ASN 69 HB3 0.02 -0.06 0.06 -0.04 2.79 2.76 1iaoA1 ASN 69 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.96 1iaoA1 ASN 69 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 1iaoA1 LEU 70 H -0.03 0.78 -0.29 -0.55 8.37 8.28 1iaoA1 LEU 70 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 1iaoA1 LEU 70 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 1iaoA1 LEU 70 HB3 0.01 0.13 0.18 -0.04 1.64 1.92 1iaoA1 LEU 70 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 1iaoA1 LEU 70 HD13 0.03 -0.02 0.05 -0.04 0.93 0.94 1iaoA1 LEU 70 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.89 1iaoA1 GLY 71 H -0.07 0.54 0.01 -0.55 8.43 8.37 1iaoA1 GLY 71 HA2 -0.07 -0.02 0.36 -0.51 4.01 3.77 1iaoA1 GLY 71 HA3 -0.08 0.07 0.32 -0.51 4.01 3.81 1iaoA1 ILE 72 H -0.14 0.36 -0.39 -0.55 8.25 7.53 1iaoA1 ILE 72 HA -0.11 0.04 0.53 -0.75 4.18 3.88 1iaoA1 ILE 72 HB -0.09 0.10 0.13 -0.04 1.89 1.99 1iaoA1 ILE 72 HG12 -0.31 0.12 0.06 -0.04 1.49 1.32 1iaoA1 ILE 72 HG13 -0.32 -0.04 -0.07 -0.04 1.21 0.75 1iaoA1 ILE 72 HG23 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1iaoA1 ILE 72 HD13 -0.20 -0.02 -0.02 -0.04 0.88 0.61 1iaoA1 LEU 73 H -0.07 0.75 0.11 -0.55 8.37 8.60 1iaoA1 LEU 73 HA -0.06 -0.00 0.51 -0.75 4.35 4.04 1iaoA1 LEU 73 HB2 -0.04 0.24 0.25 -0.04 1.64 2.05 1iaoA1 LEU 73 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.55 1iaoA1 LEU 73 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 1iaoA1 LEU 73 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 1iaoA1 LEU 73 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1iaoA1 THR 74 H -0.13 0.89 0.05 -0.55 8.28 8.53 1iaoA1 THR 74 HA -0.20 0.04 0.31 -0.75 4.39 3.79 1iaoA1 THR 74 HB -0.39 0.05 0.01 -0.04 4.32 3.95 1iaoA1 THR 74 HG23 -0.38 -0.01 -0.05 -0.04 1.22 0.73 1iaoA1 LYS 75 H -0.29 0.32 -0.46 -0.55 8.42 7.44 1iaoA1 LYS 75 HA -0.56 0.01 0.48 -0.75 4.32 3.49 1iaoA1 LYS 75 HB2 -0.11 0.13 0.21 -0.04 1.87 2.06 1iaoA1 LYS 75 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.71 1iaoA1 LYS 75 HG2 -0.06 -0.09 0.05 -0.04 1.46 1.32 1iaoA1 LYS 75 HG3 -0.19 0.42 0.21 -0.04 1.46 1.87 1iaoA1 LYS 75 HD2 -0.06 0.02 0.04 -0.04 1.69 1.65 1iaoA1 LYS 75 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.62 1iaoA1 LYS 75 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.91 1iaoA1 LYS 75 HE3 0.10 -0.04 0.01 -0.04 2.99 3.02 1iaoA1 ARG 76 H -0.11 0.59 0.06 -0.55 8.46 8.45 1iaoA1 ARG 76 HA -0.03 -0.03 0.37 -0.75 4.34 3.90 1iaoA1 ARG 76 HB2 -0.04 0.00 0.17 -0.04 1.90 1.99 1iaoA1 ARG 76 HB3 -0.05 0.08 0.23 -0.04 1.80 2.01 1iaoA1 ARG 76 HG2 -0.02 0.01 -0.16 -0.04 1.67 1.46 1iaoA1 ARG 76 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.67 1iaoA1 ARG 76 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1iaoA1 ARG 76 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1iaoA1 SER 77 H -0.10 0.59 -0.39 -0.55 8.46 8.01 1iaoA1 SER 77 HA -0.01 0.06 0.53 -0.75 4.49 4.32 1iaoA1 SER 77 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1iaoA1 SER 77 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 1iaoA1 ASN 78 H -0.03 0.82 -0.36 -0.55 8.53 8.42 1iaoA1 ASN 78 HA 0.19 0.01 0.37 -0.75 4.76 4.58 1iaoA1 ASN 78 HB2 0.05 0.13 -0.27 -0.04 2.88 2.75 1iaoA1 ASN 78 HB3 0.09 -0.07 0.27 -0.04 2.79 3.05 1iaoA1 ASN 78 HD21 0.03 -0.08 -0.00 -0.04 7.03 6.94 1iaoA1 ASN 78 HD22 0.03 0.04 -0.10 -0.04 7.74 7.67 1iaoA1 PHE 79 H -0.16 0.57 -0.01 -0.55 8.34 8.19 1iaoA1 PHE 79 HA 0.01 0.06 0.27 -0.75 4.62 4.21 1iaoA1 PHE 79 HB2 0.00 0.16 -0.22 -0.04 3.15 3.06 1iaoA1 PHE 79 HB3 0.00 -0.07 0.17 -0.04 3.06 3.11 1iaoA1 PHE 79 HD2 0.00 -0.03 -0.14 -0.04 7.28 7.06 1iaoA1 PHE 79 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.27 1iaoA1 PHE 79 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 1iaoA1 THR 80 H 0.04 0.13 -0.24 -0.55 8.28 7.67 1iaoA1 THR 80 HA 0.07 0.09 0.52 -0.75 4.39 4.31 1iaoA1 THR 80 HB 0.04 -0.06 0.02 -0.04 4.32 4.28 1iaoA1 THR 80 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1iaoA1 PRO 81 HA 0.07 0.09 0.66 -0.51 4.44 4.75 1iaoA1 PRO 81 HB2 0.04 0.01 0.09 -0.04 2.28 2.38 1iaoA1 PRO 81 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1iaoA1 PRO 81 HG2 0.04 0.03 -0.08 -0.04 2.03 1.98 1iaoA1 PRO 81 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1iaoA1 PRO 81 HD2 0.05 0.04 0.17 -0.04 3.68 3.90 1iaoA1 PRO 81 HD3 0.06 0.23 0.31 -0.04 3.65 4.21 1iaoA1 ALA 82 H 0.08 0.06 0.13 -0.55 8.40 8.12 1iaoA1 ALA 82 HA 0.20 0.09 0.52 -0.75 4.34 4.39 1iaoA1 ALA 82 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 1iaoA1 THR 83 H 0.19 0.14 0.17 -0.55 8.28 8.23 1iaoA1 THR 83 HA 0.10 0.08 0.65 -0.75 4.39 4.47 1iaoA1 THR 83 HB 0.12 -0.00 0.04 -0.04 4.32 4.44 1iaoA1 THR 83 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 1iaoA1 ASN 84 H 0.13 0.09 0.15 -0.55 8.53 8.36 1iaoA1 ASN 84 HA 0.23 0.17 0.59 -0.75 4.76 5.00 1iaoA1 ASN 84 HB2 0.17 -0.03 0.16 -0.04 2.88 3.14 1iaoA1 ASN 84 HB3 0.24 -0.01 0.02 -0.04 2.79 2.99 1iaoA1 ASN 84 HD21 0.55 -0.04 -0.02 -0.04 7.03 7.47 1iaoA1 ASN 84 HD22 0.15 -0.00 0.04 -0.04 7.74 7.89 1iaoA1 GLU 85 H 0.28 0.44 0.35 -0.55 8.60 9.12 1iaoA1 GLU 85 HA 0.11 0.11 0.95 -0.75 4.29 4.71 1iaoA1 GLU 85 HB2 0.13 -0.02 0.12 -0.04 2.09 2.28 1iaoA1 GLU 85 HB3 0.06 0.01 0.05 -0.04 1.99 2.07 1iaoA1 GLU 85 HG2 0.22 0.07 -0.17 -0.04 2.34 2.42 1iaoA1 GLU 85 HG3 0.13 -0.06 -0.07 -0.04 2.34 2.30 1iaoA1 ALA 86 H 0.05 0.07 0.20 -0.55 8.40 8.18 1iaoA1 ALA 86 HA 0.06 0.23 0.86 -0.75 4.34 4.73 1iaoA1 ALA 86 HB3 0.04 -0.00 0.15 -0.04 1.41 1.56 1iaoA1 PRO 87 HA -0.09 0.16 0.55 -0.51 4.44 4.54 1iaoA1 PRO 87 HB2 -0.15 -0.10 -0.16 -0.04 2.28 1.83 1iaoA1 PRO 87 HB3 -0.21 -0.01 -0.23 -0.04 2.02 1.53 1iaoA1 PRO 87 HG2 -0.10 -0.02 -0.07 -0.04 2.03 1.79 1iaoA1 PRO 87 HG3 -0.29 -0.01 -0.11 -0.04 2.03 1.58 1iaoA1 PRO 87 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 1iaoA1 PRO 87 HD3 -0.44 0.28 0.19 -0.04 3.65 3.64 1iaoA1 GLN 88 H -0.09 0.33 0.18 -0.55 8.47 8.34 1iaoA1 GLN 88 HA -0.03 0.16 0.94 -0.75 4.36 4.67 1iaoA1 GLN 88 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.10 1iaoA1 GLN 88 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 1iaoA1 GLN 88 HG2 -0.04 -0.04 -0.06 -0.04 2.40 2.22 1iaoA1 GLN 88 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.24 1iaoA1 GLN 88 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1iaoA1 GLN 88 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1iaoA1 ALA 89 H -0.04 0.16 0.11 -0.55 8.40 8.09 1iaoA1 ALA 89 HA -0.08 0.57 1.09 -0.75 4.34 5.17 1iaoA1 ALA 89 HB3 -0.10 -0.04 -0.14 -0.04 1.41 1.09 1iaoA1 THR 90 H 0.09 0.14 0.17 -0.55 8.28 8.13 1iaoA1 THR 90 HA 0.13 0.13 0.76 -0.75 4.39 4.65 1iaoA1 THR 90 HB 0.38 -0.05 0.09 -0.04 4.32 4.70 1iaoA1 THR 90 HG23 0.16 0.00 -0.13 -0.04 1.22 1.21 1iaoA1 VAL 91 H 0.13 0.21 0.12 -0.55 8.24 8.15 1iaoA1 VAL 91 HA -0.06 0.46 1.28 -0.75 4.13 5.05 1iaoA1 VAL 91 HB 0.06 0.00 -0.05 -0.04 2.12 2.09 1iaoA1 VAL 91 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.66 1iaoA1 VAL 91 HG23 0.08 0.01 -0.18 -0.04 0.95 0.83 1iaoA1 PHE 92 H -0.63 0.72 0.39 -0.55 8.34 8.26 1iaoA1 PHE 92 HA -0.65 0.11 0.64 -0.75 4.62 3.97 1iaoA1 PHE 92 HB2 -0.11 0.07 0.06 -0.04 3.15 3.13 1iaoA1 PHE 92 HB3 -0.11 0.07 -0.21 -0.04 3.06 2.77 1iaoA1 PHE 92 HD2 -0.07 0.11 -0.41 -0.04 7.28 6.87 1iaoA1 PHE 92 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 1iaoA1 PHE 92 HZ -0.08 -0.03 -0.11 -0.04 7.32 7.06 1iaoA1 PRO 93 HA -0.16 0.13 0.79 -0.51 4.44 4.69 1iaoA1 PRO 93 HB2 0.06 0.29 0.13 -0.04 2.28 2.72 1iaoA1 PRO 93 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 1iaoA1 PRO 93 HG2 0.14 0.05 0.11 -0.04 2.03 2.28 1iaoA1 PRO 93 HG3 0.29 0.01 0.12 -0.04 2.03 2.41 1iaoA1 PRO 93 HD2 0.01 0.13 0.28 -0.04 3.68 4.06 1iaoA1 PRO 93 HD3 -0.88 0.11 0.16 -0.04 3.65 3.00 1iaoA1 LYS 94 H -0.02 0.41 0.39 -0.55 8.42 8.65 1iaoA1 LYS 94 HA 0.11 0.11 0.57 -0.75 4.32 4.36 1iaoA1 LYS 94 HB2 0.06 -0.01 0.11 -0.04 1.87 1.99 1iaoA1 LYS 94 HB3 0.02 0.04 0.24 -0.04 1.79 2.05 1iaoA1 LYS 94 HG2 0.01 0.01 -0.27 -0.04 1.46 1.16 1iaoA1 LYS 94 HG3 0.04 -0.00 0.09 -0.04 1.46 1.54 1iaoA1 LYS 94 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1iaoA1 LYS 94 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1iaoA1 LYS 94 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1iaoA1 LYS 94 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1iaoA1 SER 95 H 0.02 0.07 -0.07 -0.55 8.46 7.94 1iaoA1 SER 95 HA 0.03 0.19 0.68 -0.75 4.49 4.64 1iaoA1 SER 95 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.90 1iaoA1 SER 95 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 1iaoA1 PRO 96 HA 0.07 0.01 0.48 -0.51 4.44 4.50 1iaoA1 PRO 96 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1iaoA1 PRO 96 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1iaoA1 PRO 96 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1iaoA1 PRO 96 HG3 0.03 0.05 0.06 -0.04 2.03 2.12 1iaoA1 PRO 96 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1iaoA1 PRO 96 HD3 0.02 0.15 0.20 -0.04 3.65 3.98 1iaoA1 VAL 97 H 0.12 0.11 0.19 -0.55 8.24 8.11 1iaoA1 VAL 97 HA 0.07 0.09 0.46 -0.75 4.13 4.00 1iaoA1 VAL 97 HB 0.16 -0.03 0.16 -0.04 2.12 2.37 1iaoA1 VAL 97 HG13 0.22 -0.00 -0.12 -0.04 0.97 1.02 1iaoA1 VAL 97 HG23 0.39 0.00 0.10 -0.04 0.95 1.41 1iaoA1 LEU 98 H 0.00 0.32 0.23 -0.55 8.37 8.38 1iaoA1 LEU 98 HA 0.02 0.15 0.94 -0.75 4.35 4.72 1iaoA1 LEU 98 HB2 -0.00 0.12 0.02 -0.04 1.64 1.73 1iaoA1 LEU 98 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.53 1iaoA1 LEU 98 HG 0.01 -0.05 0.08 -0.04 1.64 1.64 1iaoA1 LEU 98 HD13 0.02 0.09 -0.14 -0.04 0.93 0.86 1iaoA1 LEU 98 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1iaoA1 LEU 99 H 0.02 0.17 0.10 -0.55 8.37 8.12 1iaoA1 LEU 99 HA 0.03 -0.00 0.40 -0.75 4.35 4.02 1iaoA1 LEU 99 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 1iaoA1 LEU 99 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1iaoA1 LEU 99 HG 0.02 -0.01 -0.01 -0.04 1.64 1.61 1iaoA1 LEU 99 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1iaoA1 LEU 99 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1iaoA1 GLY 100 H 0.02 0.05 0.14 -0.55 8.43 8.09 1iaoA1 GLY 100 HA2 0.01 -0.07 0.31 -0.51 4.01 3.75 1iaoA1 GLY 100 HA3 0.00 0.12 0.45 -0.51 4.01 4.07 1iaoA1 GLN 101 H -0.02 0.38 -0.79 -0.55 8.47 7.50 1iaoA1 GLN 101 HA -0.04 0.14 0.63 -0.75 4.36 4.33 1iaoA1 GLN 101 HB2 -0.02 -0.07 -0.10 -0.04 2.15 1.92 1iaoA1 GLN 101 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 1iaoA1 GLN 101 HG2 -0.04 0.11 -0.02 -0.04 2.40 2.41 1iaoA1 GLN 101 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.28 1iaoA1 GLN 101 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 1iaoA1 GLN 101 HE22 -0.04 0.10 -0.03 -0.04 7.69 7.68 1iaoA1 PRO 102 HA -0.19 0.11 0.54 -0.51 4.44 4.39 1iaoA1 PRO 102 HB2 -0.09 -0.01 -0.00 -0.04 2.28 2.15 1iaoA1 PRO 102 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 1iaoA1 PRO 102 HG2 -0.05 -0.00 0.10 -0.04 2.03 2.04 1iaoA1 PRO 102 HG3 -0.04 0.02 0.11 -0.04 2.03 2.07 1iaoA1 PRO 102 HD2 -0.05 0.04 0.25 -0.04 3.68 3.89 1iaoA1 PRO 102 HD3 -0.04 0.33 0.38 -0.04 3.65 4.27 1iaoA1 ASN 103 H -0.47 1.28 0.64 -0.55 8.53 9.42 1iaoA1 ASN 103 HA -0.20 0.10 0.78 -0.75 4.76 4.68 1iaoA1 ASN 103 HB2 -0.48 0.16 -0.10 -0.04 2.88 2.41 1iaoA1 ASN 103 HB3 -1.06 -0.07 -0.09 -0.04 2.79 1.53 1iaoA1 ASN 103 HD21 -0.01 0.11 -0.45 -0.04 7.03 6.64 1iaoA1 ASN 103 HD22 -0.07 -0.03 -0.20 -0.04 7.74 7.40 1iaoA1 THR 104 H -0.09 0.16 0.24 -0.55 8.28 8.04 1iaoA1 THR 104 HA 0.08 0.40 1.26 -0.75 4.39 5.38 1iaoA1 THR 104 HB 0.03 -0.07 0.14 -0.04 4.32 4.38 1iaoA1 THR 104 HG23 0.13 -0.00 -0.14 -0.04 1.22 1.16 1iaoA1 LEU 105 H -0.00 0.89 0.44 -0.55 8.37 9.14 1iaoA1 LEU 105 HA -0.22 0.10 0.82 -0.75 4.35 4.30 1iaoA1 LEU 105 HB2 -1.06 -0.00 -0.05 -0.04 1.64 0.48 1iaoA1 LEU 105 HB3 -1.18 -0.04 -0.06 -0.04 1.64 0.32 1iaoA1 LEU 105 HG -0.60 0.02 -0.23 -0.04 1.64 0.79 1iaoA1 LEU 105 HD13 -0.97 0.01 -0.27 -0.04 0.93 -0.34 1iaoA1 LEU 105 HD23 -0.98 -0.01 -0.16 -0.04 0.89 -0.30 1iaoA1 ILE 106 H -0.47 0.61 0.26 -0.55 8.25 8.11 1iaoA1 ILE 106 HA -0.19 0.36 1.20 -0.75 4.18 4.79 1iaoA1 ILE 106 HB -1.50 0.10 0.14 -0.04 1.89 0.58 1iaoA1 ILE 106 HG12 -0.06 -0.01 -0.14 -0.04 1.49 1.24 1iaoA1 ILE 106 HG13 -0.19 -0.08 -0.22 -0.04 1.21 0.68 1iaoA1 ILE 106 HG23 -0.49 0.00 -0.11 -0.04 0.93 0.29 1iaoA1 ILE 106 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 1iaoA1 CYS 107 H -0.30 0.47 0.31 -0.55 8.50 8.44 1iaoA1 CYS 107 HA -0.15 0.33 1.01 -0.75 4.58 5.01 1iaoA1 CYS 107 HB2 -1.08 -0.01 -0.14 -0.04 2.97 1.70 1iaoA1 CYS 107 HB3 -0.67 -0.07 0.09 -0.04 2.97 2.27 1iaoA1 PHE 108 H 0.16 1.01 0.38 -0.55 8.34 9.34 1iaoA1 PHE 108 HA -0.04 0.18 0.94 -0.75 4.62 4.95 1iaoA1 PHE 108 HB2 0.25 -0.00 -0.02 -0.04 3.15 3.34 1iaoA1 PHE 108 HB3 0.15 -0.01 0.22 -0.04 3.06 3.39 1iaoA1 PHE 108 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 1iaoA1 PHE 108 HE2 -0.15 -0.02 -0.12 -0.04 7.38 7.05 1iaoA1 PHE 108 HZ -0.23 -0.04 -0.11 -0.04 7.32 6.89 1iaoA1 VAL 109 H -0.29 0.69 0.32 -0.55 8.24 8.42 1iaoA1 VAL 109 HA -0.26 0.21 0.78 -0.75 4.13 4.10 1iaoA1 VAL 109 HB -0.23 -0.07 0.10 -0.04 2.12 1.87 1iaoA1 VAL 109 HG13 -0.17 0.02 -0.26 -0.04 0.97 0.51 1iaoA1 VAL 109 HG23 -0.23 0.00 -0.19 -0.04 0.95 0.49 1iaoA1 ASP 110 H -0.28 0.56 0.28 -0.55 8.40 8.41 1iaoA1 ASP 110 HA -0.20 0.13 0.92 -0.75 4.63 4.73 1iaoA1 ASP 110 HB2 -0.61 0.04 -0.09 -0.04 2.71 2.01 1iaoA1 ASP 110 HB3 -0.13 0.05 0.03 -0.04 2.70 2.60 1iaoA1 ASN 111 H -0.03 0.13 0.12 -0.55 8.53 8.20 1iaoA1 ASN 111 HA 0.00 -0.03 0.25 -0.75 4.76 4.22 1iaoA1 ASN 111 HB2 -0.03 -0.07 -0.13 -0.04 2.88 2.61 1iaoA1 ASN 111 HB3 -0.05 0.14 0.11 -0.04 2.79 2.95 1iaoA1 ASN 111 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 1iaoA1 ASN 111 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 1iaoA1 ILE 112 H 0.06 0.56 -0.17 -0.55 8.25 8.15 1iaoA1 ILE 112 HA -0.17 0.24 0.55 -0.75 4.18 4.04 1iaoA1 ILE 112 HB 0.26 -0.14 -0.22 -0.04 1.89 1.74 1iaoA1 ILE 112 HG12 -0.12 0.08 -0.34 -0.04 1.49 1.08 1iaoA1 ILE 112 HG13 -0.04 -0.00 -0.46 -0.04 1.21 0.68 1iaoA1 ILE 112 HG23 0.12 0.02 -0.36 -0.04 0.93 0.67 1iaoA1 ILE 112 HD13 -0.05 -0.03 -0.26 -0.04 0.88 0.50 1iaoA1 PHE 113 H -0.01 0.44 0.13 -0.55 8.34 8.35 1iaoA1 PHE 113 HA 0.04 0.02 0.50 -0.75 4.62 4.43 1iaoA1 PHE 113 HB2 0.10 -0.05 -0.12 -0.04 3.15 3.04 1iaoA1 PHE 113 HB3 0.08 0.02 0.06 -0.04 3.06 3.18 1iaoA1 PHE 113 HD2 0.18 0.08 0.02 -0.04 7.28 7.52 1iaoA1 PHE 113 HE2 0.13 -0.06 0.01 -0.04 7.38 7.42 1iaoA1 PHE 113 HZ 0.07 -0.03 0.02 -0.04 7.32 7.33 1iaoA1 PRO 114 HA -0.86 0.14 0.29 -0.51 4.44 3.50 1iaoA1 PRO 114 HB2 -0.48 0.01 -0.14 -0.04 2.28 1.63 1iaoA1 PRO 114 HB3 -0.75 0.05 0.04 -0.04 2.02 1.32 1iaoA1 PRO 114 HG2 -0.21 0.03 0.02 -0.04 2.03 1.83 1iaoA1 PRO 114 HG3 -0.64 0.05 -0.05 -0.04 2.03 1.36 1iaoA1 PRO 114 HD2 -0.40 0.03 0.22 -0.04 3.68 3.49 1iaoA1 PRO 114 HD3 -0.10 0.18 0.41 -0.04 3.65 4.10 1iaoA1 PRO 115 HA -1.79 0.08 0.22 -0.51 4.44 2.44 1iaoA1 PRO 115 HB2 -1.06 0.01 0.08 -0.04 2.28 1.27 1iaoA1 PRO 115 HB3 -1.96 -0.01 0.03 -0.04 2.02 0.04 1iaoA1 PRO 115 HG2 -0.72 0.01 -0.04 -0.04 2.03 1.23 1iaoA1 PRO 115 HG3 -1.91 0.09 -0.05 -0.04 2.03 0.12 1iaoA1 PRO 115 HD2 -0.53 0.11 0.01 -0.04 3.68 3.23 1iaoA1 PRO 115 HD3 -0.39 0.14 0.11 -0.04 3.65 3.47 1iaoA1 VAL 116 H -0.38 1.18 -0.18 -0.55 8.24 8.31 1iaoA1 VAL 116 HA -0.23 0.15 0.89 -0.75 4.13 4.19 1iaoA1 VAL 116 HB -0.66 -0.02 0.04 -0.04 2.12 1.43 1iaoA1 VAL 116 HG13 -0.30 0.00 -0.10 -0.04 0.97 0.53 1iaoA1 VAL 116 HG23 -0.42 -0.01 -0.37 -0.04 0.95 0.11 1iaoA1 ILE 117 H 0.10 0.25 0.05 -0.55 8.25 8.09 1iaoA1 ILE 117 HA -0.07 0.29 0.79 -0.75 4.18 4.43 1iaoA1 ILE 117 HB 0.18 -0.09 -0.39 -0.04 1.89 1.56 1iaoA1 ILE 117 HG12 -0.02 0.21 0.04 -0.04 1.49 1.68 1iaoA1 ILE 117 HG13 0.05 0.20 -0.14 -0.04 1.21 1.28 1iaoA1 ILE 117 HG23 -0.13 -0.03 -0.41 -0.04 0.93 0.32 1iaoA1 ILE 117 HD13 -0.11 -0.03 -0.23 -0.04 0.88 0.47 1iaoA1 ASN 118 H -0.07 0.62 0.16 -0.55 8.53 8.69 1iaoA1 ASN 118 HA -0.08 0.13 0.75 -0.75 4.76 4.81 1iaoA1 ASN 118 HB2 -0.06 0.03 0.03 -0.04 2.88 2.84 1iaoA1 ASN 118 HB3 -0.05 -0.06 0.11 -0.04 2.79 2.75 1iaoA1 ASN 118 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1iaoA1 ASN 118 HD22 -0.03 -0.00 -0.06 -0.04 7.74 7.61 1iaoA1 ILE 119 H -0.14 0.25 0.05 -0.55 8.25 7.86 1iaoA1 ILE 119 HA -0.18 0.31 0.94 -0.75 4.18 4.50 1iaoA1 ILE 119 HB -0.36 -0.02 -0.14 -0.04 1.89 1.33 1iaoA1 ILE 119 HG12 -0.20 -0.05 -0.14 -0.04 1.49 1.05 1iaoA1 ILE 119 HG13 -0.22 0.00 0.04 -0.04 1.21 1.00 1iaoA1 ILE 119 HG23 -0.23 0.00 -0.17 -0.04 0.93 0.49 1iaoA1 ILE 119 HD13 -0.28 0.01 -0.19 -0.04 0.88 0.38 1iaoA1 THR 120 H -0.17 0.76 0.28 -0.55 8.28 8.60 1iaoA1 THR 120 HA -0.11 0.12 0.90 -0.75 4.39 4.55 1iaoA1 THR 120 HB 0.01 -0.02 -0.11 -0.04 4.32 4.16 1iaoA1 THR 120 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1iaoA1 TRP 121 H 0.15 0.16 0.19 -0.55 7.97 7.92 1iaoA1 TRP 121 HA 0.01 0.45 0.98 -0.75 4.62 5.31 1iaoA1 TRP 121 HB2 0.01 0.01 0.14 -0.04 3.23 3.35 1iaoA1 TRP 121 HB3 0.04 -0.02 -0.04 -0.04 3.23 3.17 1iaoA1 TRP 121 HD1 -0.02 -0.03 0.08 -0.04 7.22 7.22 1iaoA1 TRP 121 HE1 -0.06 0.35 -0.40 -0.04 10.20 10.04 1iaoA1 TRP 121 HE3 -0.03 0.14 -0.32 -0.04 7.59 7.34 1iaoA1 TRP 121 HZ2 -0.26 0.22 -0.39 -0.04 7.44 6.96 1iaoA1 TRP 121 HZ3 -0.14 0.02 -0.30 -0.04 7.13 6.68 1iaoA1 TRP 121 HH2 -0.33 0.01 -0.64 -0.04 7.19 6.19 1iaoA1 LEU 122 H 0.37 0.43 0.24 -0.55 8.37 8.86 1iaoA1 LEU 122 HA 0.18 0.01 0.44 -0.75 4.35 4.23 1iaoA1 LEU 122 HB2 0.10 -0.26 -0.11 -0.04 1.64 1.33 1iaoA1 LEU 122 HB3 0.11 0.16 -0.08 -0.04 1.64 1.79 1iaoA1 LEU 122 HG 0.12 0.04 -0.81 -0.04 1.64 0.95 1iaoA1 LEU 122 HD13 0.12 0.02 -0.24 -0.04 0.93 0.80 1iaoA1 LEU 122 HD23 0.07 -0.08 -0.40 -0.04 0.89 0.44 1iaoA1 ARG 123 H 0.06 0.10 0.16 -0.55 8.46 8.23 1iaoA1 ARG 123 HA -0.14 0.66 0.65 -0.75 4.34 4.76 1iaoA1 ARG 123 HB2 -0.35 0.07 0.09 -0.04 1.90 1.66 1iaoA1 ARG 123 HB3 -0.07 -0.19 0.14 -0.04 1.80 1.64 1iaoA1 ARG 123 HG2 -0.11 0.07 -0.13 -0.04 1.67 1.45 1iaoA1 ARG 123 HG3 -0.15 -0.08 0.06 -0.04 1.67 1.46 1iaoA1 ARG 123 HD2 -0.03 -0.08 -0.05 -0.04 3.22 3.01 1iaoA1 ARG 123 HD3 -0.03 0.01 -0.33 -0.04 3.22 2.83 1iaoA1 ASN 124 H 0.02 -0.12 0.06 -0.55 8.53 7.94 1iaoA1 ASN 124 HA -0.00 0.10 0.35 -0.75 4.76 4.45 1iaoA1 ASN 124 HB2 0.04 -0.37 0.19 -0.04 2.88 2.70 1iaoA1 ASN 124 HB3 0.02 0.04 -0.06 -0.04 2.79 2.75 1iaoA1 ASN 124 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 1iaoA1 ASN 124 HD22 0.05 1.01 0.17 -0.04 7.74 8.92 1iaoA1 SER 125 H 0.05 -0.27 0.09 -0.55 8.46 7.78 1iaoA1 LYS 126 H 0.06 0.07 0.17 -0.55 8.42 8.16 1iaoA1 SER 127 H 0.05 0.12 0.08 -0.55 8.46 8.16 1iaoA1 SER 127 HA 0.09 0.16 0.45 -0.75 4.49 4.45 1iaoA1 SER 127 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 1iaoA1 SER 127 HB3 0.05 -0.02 0.05 -0.04 3.93 3.98 1iaoA1 VAL 128 H 0.12 0.42 0.23 -0.55 8.24 8.45 1iaoA1 VAL 128 HA 0.06 0.08 0.60 -0.75 4.13 4.11 1iaoA1 VAL 128 HB 0.06 0.02 0.02 -0.04 2.12 2.19 1iaoA1 VAL 128 HG13 0.05 0.06 0.06 -0.04 0.97 1.10 1iaoA1 VAL 128 HG23 0.09 -0.00 0.01 -0.04 0.95 1.01 1iaoA1 THR 129 H 0.06 0.20 0.09 -0.55 8.28 8.09 1iaoA1 THR 129 HA 0.09 0.18 1.13 -0.75 4.39 5.04 1iaoA1 THR 129 HB 0.08 0.05 0.04 -0.04 4.32 4.44 1iaoA1 THR 129 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1iaoA1 ASP 130 H 0.07 0.41 0.07 -0.55 8.40 8.40 1iaoA1 ASP 130 HA 0.06 0.08 0.41 -0.75 4.63 4.42 1iaoA1 ASP 130 HB2 0.04 0.12 0.04 -0.04 2.71 2.87 1iaoA1 ASP 130 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 1iaoA1 GLY 131 H 0.08 0.23 0.14 -0.55 8.43 8.33 1iaoA1 GLY 131 HA2 0.09 0.06 0.31 -0.51 4.01 3.96 1iaoA1 GLY 131 HA3 0.06 0.10 0.66 -0.51 4.01 4.32 1iaoA1 VAL 132 H 0.11 -0.08 -0.30 -0.55 8.24 7.42 1iaoA1 VAL 132 HA 0.28 0.37 0.68 -0.75 4.13 4.71 1iaoA1 VAL 132 HB 0.12 -0.07 0.14 -0.04 2.12 2.27 1iaoA1 VAL 132 HG13 0.16 0.02 -0.06 -0.04 0.97 1.05 1iaoA1 VAL 132 HG23 0.22 -0.05 0.16 -0.04 0.95 1.23 1iaoA1 TYR 133 H 0.39 0.27 0.40 -0.55 8.29 8.80 1iaoA1 TYR 133 HA 0.09 0.16 0.84 -0.75 4.56 4.89 1iaoA1 TYR 133 HB2 0.08 0.02 -0.21 -0.04 3.06 2.91 1iaoA1 TYR 133 HB3 0.23 -0.05 -0.01 -0.04 2.98 3.11 1iaoA1 TYR 133 HD2 0.08 -0.03 -0.15 -0.04 7.15 7.01 1iaoA1 TYR 133 HE2 0.03 -0.01 0.01 -0.04 6.85 6.84 1iaoA1 GLU 134 H -0.43 0.26 0.24 -0.55 8.60 8.13 1iaoA1 GLU 134 HA 0.13 0.32 1.01 -0.75 4.29 4.99 1iaoA1 GLU 134 HB2 -0.09 -0.08 -0.18 -0.04 2.09 1.70 1iaoA1 GLU 134 HB3 -0.16 -0.01 -0.01 -0.04 1.99 1.77 1iaoA1 GLU 134 HG2 -0.20 0.14 0.11 -0.04 2.34 2.36 1iaoA1 GLU 134 HG3 -0.14 0.01 0.08 -0.04 2.34 2.24 1iaoA1 THR 135 H 0.01 0.32 0.33 -0.55 8.28 8.39 1iaoA1 THR 135 HA 0.13 0.13 0.85 -0.75 4.39 4.75 1iaoA1 THR 135 HB 0.09 -0.08 0.20 -0.04 4.32 4.49 1iaoA1 THR 135 HG23 0.25 0.08 0.04 -0.04 1.22 1.54 1iaoA1 SER 136 H -0.03 0.04 0.11 -0.55 8.46 8.04 1iaoA1 SER 136 HA -0.18 0.13 0.47 -0.75 4.49 4.16 1iaoA1 SER 136 HB2 0.00 0.04 -0.16 -0.04 3.95 3.79 1iaoA1 SER 136 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1iaoA1 PHE 137 H 0.12 0.11 0.04 -0.55 8.34 8.06 1iaoA1 PHE 137 HA -0.07 0.13 0.45 -0.75 4.62 4.37 1iaoA1 PHE 137 HB2 -0.19 -0.05 0.10 -0.04 3.15 2.96 1iaoA1 PHE 137 HB3 -0.19 0.04 -0.08 -0.04 3.06 2.79 1iaoA1 PHE 137 HD2 -0.16 -0.03 -0.11 -0.04 7.28 6.94 1iaoA1 PHE 137 HE2 -0.18 0.04 -0.19 -0.04 7.38 7.01 1iaoA1 PHE 137 HZ -0.19 -0.10 -0.41 -0.04 7.32 6.59 1iaoA1 LEU 138 H -0.16 0.66 0.37 -0.55 8.37 8.69 1iaoA1 LEU 138 HA -0.02 -0.04 0.48 -0.75 4.35 4.01 1iaoA1 LEU 138 HB2 -1.33 0.05 0.13 -0.04 1.64 0.44 1iaoA1 LEU 138 HB3 -0.27 -0.01 0.01 -0.04 1.64 1.33 1iaoA1 LEU 138 HG -0.18 0.23 0.13 -0.04 1.64 1.78 1iaoA1 LEU 138 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1iaoA1 LEU 138 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.73 1iaoA1 VAL 139 H -0.01 0.04 0.09 -0.55 8.24 7.82 1iaoA1 VAL 139 HA -0.35 0.21 0.60 -0.75 4.13 3.83 1iaoA1 VAL 139 HB -0.16 -0.04 0.03 -0.04 2.12 1.92 1iaoA1 VAL 139 HG13 -0.36 -0.03 -0.19 -0.04 0.97 0.35 1iaoA1 VAL 139 HG23 -0.42 0.03 -0.07 -0.04 0.95 0.45 1iaoA1 ASN 140 H -0.32 0.60 0.27 -0.55 8.53 8.53 1iaoA1 ASN 140 HA 0.04 0.16 0.86 -0.75 4.76 5.07 1iaoA1 ASN 140 HB2 -0.10 0.12 -0.11 -0.04 2.88 2.74 1iaoA1 ASN 140 HB3 -0.03 -0.13 -0.08 -0.04 2.79 2.51 1iaoA1 ASN 140 HD21 0.16 0.04 -0.53 -0.04 7.03 6.66 1iaoA1 ASN 140 HD22 0.04 -0.10 -0.55 -0.04 7.74 7.09 1iaoA1 ARG 141 H -0.01 0.19 0.11 -0.55 8.46 8.19 1iaoA1 ARG 141 HA -0.02 0.09 0.32 -0.75 4.34 3.97 1iaoA1 ARG 141 HB2 -0.04 -0.04 0.13 -0.04 1.90 1.91 1iaoA1 ARG 141 HB3 -0.09 0.07 -0.09 -0.04 1.80 1.65 1iaoA1 ARG 141 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 1iaoA1 ARG 141 HG3 0.04 -0.01 0.04 -0.04 1.67 1.69 1iaoA1 ARG 141 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1iaoA1 ARG 141 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1iaoA1 ASP 142 H -0.14 0.03 -0.28 -0.55 8.40 7.47 1iaoA1 ASP 142 HA -0.40 0.15 0.46 -0.75 4.63 4.08 1iaoA1 ASP 142 HB2 -0.16 0.07 0.10 -0.04 2.71 2.68 1iaoA1 ASP 142 HB3 -0.13 -0.02 0.03 -0.04 2.70 2.54 1iaoA1 HIS 143 H -0.12 0.58 -0.68 -0.55 8.41 7.65 1iaoA1 HIS 143 HA -0.36 0.04 0.29 -0.75 4.63 3.85 1iaoA1 HIS 143 HB2 -0.25 0.19 -0.02 -0.04 3.26 3.15 1iaoA1 HIS 143 HB3 -0.26 -0.06 0.15 -0.04 3.20 2.99 1iaoA1 HIS 143 HD2 -0.11 -0.02 -0.06 -0.04 6.97 6.73 1iaoA1 HIS 143 HE1 -0.12 -0.10 0.06 -0.04 7.75 7.54 1iaoA1 SER 144 H -0.17 -0.11 -0.33 -0.55 8.46 7.30 1iaoA1 SER 144 HA 0.02 0.22 0.50 -0.75 4.49 4.47 1iaoA1 SER 144 HB2 0.05 0.01 -0.18 -0.04 3.95 3.79 1iaoA1 SER 144 HB3 -0.06 0.07 -0.19 -0.04 3.93 3.70 1iaoA1 PHE 145 H 0.32 0.32 0.05 -0.55 8.34 8.48 1iaoA1 PHE 145 HA 0.09 0.26 0.95 -0.75 4.62 5.16 1iaoA1 PHE 145 HB2 0.24 0.07 -0.10 -0.04 3.15 3.32 1iaoA1 PHE 145 HB3 0.22 -0.07 -0.06 -0.04 3.06 3.11 1iaoA1 PHE 145 HD2 0.15 0.13 -0.37 -0.04 7.28 7.15 1iaoA1 PHE 145 HE2 0.13 0.01 -0.15 -0.04 7.38 7.33 1iaoA1 PHE 145 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1iaoA1 HIS 146 H 0.09 0.56 0.24 -0.55 8.41 8.75 1iaoA1 HIS 146 HA -0.10 0.17 0.71 -0.75 4.63 4.66 1iaoA1 HIS 146 HB2 -0.36 0.19 0.12 -0.04 3.26 3.17 1iaoA1 HIS 146 HB3 -0.08 -0.11 -0.18 -0.04 3.20 2.78 1iaoA1 HIS 146 HD2 0.14 0.02 -0.26 -0.04 6.97 6.83 1iaoA1 HIS 146 HE1 0.10 0.03 -0.15 -0.04 7.75 7.69 1iaoA1 LYS 147 H -0.16 0.58 0.30 -0.55 8.42 8.58 1iaoA1 LYS 147 HA -0.21 0.16 0.92 -0.75 4.32 4.43 1iaoA1 LYS 147 HB2 -0.60 -0.05 -0.20 -0.04 1.87 0.98 1iaoA1 LYS 147 HB3 -0.34 -0.03 -0.04 -0.04 1.79 1.35 1iaoA1 LYS 147 HG2 -0.29 0.02 -0.08 -0.04 1.46 1.07 1iaoA1 LYS 147 HG3 -0.38 0.14 -0.03 -0.04 1.46 1.15 1iaoA1 LYS 147 HD2 -0.77 -0.06 -0.15 -0.04 1.69 0.67 1iaoA1 LYS 147 HD3 -0.41 -0.01 -0.07 -0.04 1.68 1.15 1iaoA1 LYS 147 HE2 -0.58 0.39 -0.13 -0.04 2.99 2.63 1iaoA1 LYS 147 HE3 -2.08 -0.12 -0.22 -0.04 2.99 0.53 1iaoA1 LEU 148 H -0.07 0.15 0.24 -0.55 8.37 8.14 1iaoA1 LEU 148 HA -0.14 0.46 1.19 -0.75 4.35 5.11 1iaoA1 LEU 148 HB2 0.08 -0.08 0.08 -0.04 1.64 1.68 1iaoA1 LEU 148 HB3 -0.24 0.07 0.03 -0.04 1.64 1.46 1iaoA1 LEU 148 HG 0.30 0.05 -0.14 -0.04 1.64 1.81 1iaoA1 LEU 148 HD13 0.30 -0.03 -0.14 -0.04 0.93 1.02 1iaoA1 LEU 148 HD23 0.23 0.00 -0.08 -0.04 0.89 1.00 1iaoA1 SER 149 H -0.37 0.37 0.41 -0.55 8.46 8.33 1iaoA1 SER 149 HA -0.01 0.33 1.11 -0.75 4.49 5.16 1iaoA1 SER 149 HB2 -0.27 -0.02 0.02 -0.04 3.95 3.64 1iaoA1 SER 149 HB3 -0.53 -0.10 0.06 -0.04 3.93 3.32 1iaoA1 TYR 150 H 0.39 0.33 0.42 -0.55 8.29 8.88 1iaoA1 TYR 150 HA 0.25 0.42 1.13 -0.75 4.56 5.62 1iaoA1 TYR 150 HB2 0.13 -0.01 0.06 -0.04 3.06 3.20 1iaoA1 TYR 150 HB3 0.04 -0.03 0.05 -0.04 2.98 3.01 1iaoA1 TYR 150 HD2 0.08 0.00 -0.22 -0.04 7.15 6.97 1iaoA1 TYR 150 HE2 0.04 0.01 -0.21 -0.04 6.85 6.65 1iaoA1 LEU 151 H 0.08 0.38 0.34 -0.55 8.37 8.63 1iaoA1 LEU 151 HA -0.05 0.16 0.53 -0.75 4.35 4.23 1iaoA1 LEU 151 HB2 -1.84 0.04 -0.07 -0.04 1.64 -0.26 1iaoA1 LEU 151 HB3 -1.20 -0.09 0.01 -0.04 1.64 0.32 1iaoA1 LEU 151 HG -0.75 -0.03 -0.06 -0.04 1.64 0.76 1iaoA1 LEU 151 HD13 -0.34 -0.01 -0.52 -0.04 0.93 0.01 1iaoA1 LEU 151 HD23 -0.08 -0.17 0.11 -0.04 0.89 0.70 1iaoA1 THR 152 H -0.01 0.27 0.18 -0.55 8.28 8.17 1iaoA1 THR 152 HA 0.03 0.24 0.93 -0.75 4.39 4.84 1iaoA1 THR 152 HB 0.01 0.03 0.07 -0.04 4.32 4.38 1iaoA1 THR 152 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1iaoA1 PHE 153 H -0.10 1.13 0.48 -0.55 8.34 9.30 1iaoA1 PHE 153 HA -0.03 0.11 0.68 -0.75 4.62 4.62 1iaoA1 PHE 153 HB2 0.04 0.01 -0.09 -0.04 3.15 3.07 1iaoA1 PHE 153 HB3 -0.18 0.02 -0.40 -0.04 3.06 2.46 1iaoA1 PHE 153 HD2 -0.08 0.02 -0.36 -0.04 7.28 6.83 1iaoA1 PHE 153 HE2 -0.02 -0.01 -0.38 -0.04 7.38 6.93 1iaoA1 PHE 153 HZ -0.03 -0.00 -0.16 -0.04 7.32 7.09 1iaoA1 ILE 154 H 0.11 0.24 0.03 -0.55 8.25 8.08 1iaoA1 ILE 154 HA -0.21 0.31 0.41 -0.75 4.18 3.94 1iaoA1 ILE 154 HB -0.05 0.17 -0.22 -0.04 1.89 1.75 1iaoA1 ILE 154 HG12 0.05 -0.05 0.17 -0.04 1.49 1.62 1iaoA1 ILE 154 HG13 0.03 -0.15 -0.13 -0.04 1.21 0.92 1iaoA1 ILE 154 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 1iaoA1 ILE 154 HD13 0.01 0.04 0.04 -0.04 0.88 0.93 1iaoA1 PRO 155 HA 0.36 0.14 0.42 -0.51 4.44 4.84 1iaoA1 PRO 155 HB2 0.13 -0.01 -0.13 -0.04 2.28 2.23 1iaoA1 PRO 155 HB3 0.37 0.05 0.04 -0.04 2.02 2.43 1iaoA1 PRO 155 HG2 0.03 0.25 -0.01 -0.04 2.03 2.25 1iaoA1 PRO 155 HG3 0.05 0.01 -0.01 -0.04 2.03 2.05 1iaoA1 PRO 155 HD2 -0.10 0.22 -0.02 -0.04 3.68 3.74 1iaoA1 PRO 155 HD3 -0.44 0.19 -0.07 -0.04 3.65 3.30 1iaoA1 SER 156 H 0.07 0.08 -0.04 -0.55 8.46 8.02 1iaoA1 SER 156 HA 0.04 0.12 0.43 -0.75 4.49 4.32 1iaoA1 SER 156 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 1iaoA1 SER 156 HB3 0.03 -0.04 0.10 -0.04 3.93 3.97 1iaoA1 ASP 157 H 0.05 0.07 0.05 -0.55 8.40 8.02 1iaoA1 ASP 157 HA -0.01 0.14 0.58 -0.75 4.63 4.59 1iaoA1 ASP 157 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.73 1iaoA1 ASP 157 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 1iaoA1 ASP 158 H -0.03 0.17 0.14 -0.55 8.40 8.13 1iaoA1 ASP 158 HA -0.07 0.04 0.33 -0.75 4.63 4.18 1iaoA1 ASP 159 H -0.07 -0.46 -3.74 -0.55 8.40 3.57 1iaoA1 ASP 159 HA -0.22 0.05 0.08 -0.75 4.63 3.78 1iaoA1 ILE 160 H -0.22 1.62 0.96 -0.55 8.25 10.06 1iaoA1 ILE 160 HA -0.10 0.11 1.24 -0.75 4.18 4.68 1iaoA1 TYR 161 H 0.15 0.23 0.21 -0.55 8.29 8.33 1iaoA1 TYR 161 HA 0.07 0.11 0.69 -0.75 4.56 4.68 1iaoA1 TYR 161 HB2 0.17 0.68 -0.04 -0.04 3.06 3.83 1iaoA1 TYR 161 HB3 0.06 -0.18 -0.06 -0.04 2.98 2.76 1iaoA1 TYR 161 HD2 -0.05 -0.03 -0.17 -0.04 7.15 6.87 1iaoA1 TYR 161 HE2 -0.13 -0.03 -0.17 -0.04 6.85 6.48 1iaoA1 ASP 162 H 0.46 0.07 0.08 -0.55 8.40 8.46 1iaoA1 ASP 162 HA 0.29 0.15 0.44 -0.75 4.63 4.75 1iaoA1 ASP 162 HB2 0.37 0.16 -0.39 -0.04 2.71 2.81 1iaoA1 ASP 162 HB3 0.22 -0.00 -0.11 -0.04 2.70 2.77 1iaoA1 CYS 163 H 0.06 0.36 0.10 -0.55 8.50 8.48 1iaoA1 CYS 163 HA -0.24 0.11 0.66 -0.75 4.58 4.36 1iaoA1 CYS 163 HB2 -0.42 -0.00 -0.10 -0.04 2.97 2.41 1iaoA1 CYS 163 HB3 -0.17 0.01 0.13 -0.04 2.97 2.90 1iaoA1 LYS 164 H -0.10 1.71 0.37 -0.55 8.42 9.84 1iaoA1 LYS 164 HA -0.06 0.22 0.72 -0.75 4.32 4.44 1iaoA1 LYS 164 HB2 0.01 -0.01 -0.11 -0.04 1.87 1.72 1iaoA1 LYS 164 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.73 1iaoA1 LYS 164 HG2 -0.03 -0.02 -0.41 -0.04 1.46 0.97 1iaoA1 LYS 164 HG3 -0.01 -0.01 -0.23 -0.04 1.46 1.16 1iaoA1 LYS 164 HD2 0.02 -0.01 -0.17 -0.04 1.69 1.49 1iaoA1 LYS 164 HD3 0.00 -0.03 -0.15 -0.04 1.68 1.46 1iaoA1 LYS 164 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1iaoA1 LYS 164 HE3 0.01 0.01 -0.13 -0.04 2.99 2.85 1iaoA1 VAL 165 H -0.07 0.24 0.12 -0.55 8.24 7.98 1iaoA1 VAL 165 HA -0.11 0.25 1.03 -0.75 4.13 4.55 1iaoA1 VAL 165 HB -0.07 -0.02 0.18 -0.04 2.12 2.17 1iaoA1 VAL 165 HG13 -0.11 0.00 -0.20 -0.04 0.97 0.62 1iaoA1 VAL 165 HG23 -0.14 0.12 -0.16 -0.04 0.95 0.73 1iaoA1 GLU 166 H -0.06 0.92 0.33 -0.55 8.60 9.25 1iaoA1 GLU 166 HA -0.00 0.16 0.77 -0.75 4.29 4.46 1iaoA1 GLU 166 HB2 -0.04 -0.06 0.17 -0.04 2.09 2.12 1iaoA1 GLU 166 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1iaoA1 GLU 166 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 1iaoA1 GLU 166 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.13 1iaoA1 HIS 167 H 0.04 0.42 0.08 -0.55 8.41 8.40 1iaoA1 HIS 167 HA -0.29 0.11 0.58 -0.75 4.63 4.27 1iaoA1 HIS 167 HB2 -0.15 0.07 -0.11 -0.04 3.26 3.03 1iaoA1 HIS 167 HB3 -0.09 0.01 -0.14 -0.04 3.20 2.94 1iaoA1 HIS 167 HD2 -0.33 0.36 0.09 -0.04 6.97 7.04 1iaoA1 HIS 167 HE1 -0.03 0.09 0.25 -0.04 7.75 8.02 1iaoA1 TRP 168 H -1.04 0.16 0.11 -0.55 7.97 6.65 1iaoA1 TRP 168 HA -0.12 0.40 0.69 -0.75 4.62 4.84 1iaoA1 TRP 168 HB2 -0.11 0.02 0.22 -0.04 3.23 3.31 1iaoA1 TRP 168 HB3 -0.14 -0.01 0.10 -0.04 3.23 3.15 1iaoA1 TRP 168 HD1 -0.21 0.04 -0.43 -0.04 7.22 6.58 1iaoA1 TRP 168 HE1 -0.17 0.02 -0.01 -0.04 10.20 10.00 1iaoA1 TRP 168 HE3 -0.11 -0.01 -0.00 -0.04 7.59 7.43 1iaoA1 TRP 168 HZ2 -0.15 -0.01 -0.00 -0.04 7.44 7.24 1iaoA1 TRP 168 HZ3 -0.09 -0.01 -0.03 -0.04 7.13 6.96 1iaoA1 TRP 168 HH2 -0.11 0.01 -0.02 -0.04 7.19 7.03 1iaoA1 GLY 169 H -0.46 0.19 -0.37 -0.55 8.43 7.25 1iaoA1 GLY 169 HA2 0.20 0.12 0.74 -0.51 4.01 4.56 1iaoA1 GLY 169 HA3 0.28 0.04 0.17 -0.51 4.01 3.99 1iaoA1 LEU 170 H 0.14 0.06 -1.19 -0.55 8.37 6.84 1iaoA1 LEU 170 HA 0.09 -0.04 0.52 -0.75 4.35 4.18 1iaoA1 LEU 170 HB2 0.13 0.07 -0.05 -0.04 1.64 1.75 1iaoA1 LEU 170 HB3 0.23 0.03 -0.29 -0.04 1.64 1.56 1iaoA1 LEU 170 HG 0.06 -0.00 -0.38 -0.04 1.64 1.28 1iaoA1 LEU 170 HD13 0.04 -0.08 0.03 -0.04 0.93 0.88 1iaoA1 LEU 170 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 1iaoA1 GLU 171 H 0.05 0.06 0.12 -0.55 8.60 8.29 1iaoA1 GLU 171 HA 0.05 0.32 1.33 -0.75 4.29 5.24 1iaoA1 GLU 171 HB2 0.03 -0.09 0.13 -0.04 2.09 2.13 1iaoA1 GLU 171 HB3 0.03 -0.02 -0.07 -0.04 1.99 1.89 1iaoA1 GLU 171 HG2 0.04 0.08 -0.26 -0.04 2.34 2.16 1iaoA1 GLU 171 HG3 0.05 -0.06 -0.15 -0.04 2.34 2.14 1iaoA1 GLU 172 H 0.03 0.01 0.17 -0.55 8.60 8.26 1iaoA1 GLU 172 HA 0.02 0.04 0.64 -0.75 4.29 4.24 1iaoA1 PRO 173 HA 0.00 0.24 0.45 -0.51 4.44 4.62 1iaoA1 PRO 173 HB2 -0.01 -0.08 -0.28 -0.04 2.28 1.87 1iaoA1 PRO 173 HB3 -0.01 -0.02 -0.24 -0.04 2.02 1.72 1iaoA1 PRO 173 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.95 1iaoA1 PRO 173 HG3 0.01 0.04 -0.01 -0.04 2.03 2.02 1iaoA1 PRO 173 HD2 0.02 -0.00 0.19 -0.04 3.68 3.85 1iaoA1 PRO 173 HD3 0.02 0.21 0.16 -0.04 3.65 4.00 1iaoA1 VAL 174 H -0.04 0.06 0.15 -0.55 8.24 7.86 1iaoA1 VAL 174 HA -0.03 0.21 0.97 -0.75 4.13 4.53 1iaoA1 VAL 174 HB -0.05 -0.01 0.16 -0.04 2.12 2.18 1iaoA1 VAL 174 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.73 1iaoA1 VAL 174 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.91 1iaoA1 LEU 175 H -0.06 0.27 -0.04 -0.55 8.37 8.00 1iaoA1 LEU 175 HA -0.12 0.12 0.53 -0.75 4.35 4.13 1iaoA1 LEU 175 HB2 -0.17 -0.00 0.09 -0.04 1.64 1.52 1iaoA1 LEU 175 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 1iaoA1 LEU 175 HG -0.02 0.07 -0.10 -0.04 1.64 1.55 1iaoA1 LEU 175 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 1iaoA1 LEU 175 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 1iaoA1 LYS 176 H -0.14 0.47 0.14 -0.55 8.42 8.35 1iaoA1 LYS 176 HA -0.11 0.15 0.86 -0.75 4.32 4.47 1iaoA1 LYS 176 HB2 -0.06 0.06 -0.05 -0.04 1.87 1.78 1iaoA1 LYS 176 HB3 0.01 -0.08 0.01 -0.04 1.79 1.68 1iaoA1 LYS 176 HG2 0.00 0.05 -0.11 -0.04 1.46 1.36 1iaoA1 LYS 176 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.42 1iaoA1 LYS 176 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 1iaoA1 LYS 176 HD3 -0.01 0.02 0.19 -0.04 1.68 1.84 1iaoA1 LYS 176 HE2 -0.03 0.07 -0.05 -0.04 2.99 2.93 1iaoA1 LYS 176 HE3 -0.06 -0.10 -0.52 -0.04 2.99 2.27 1iaoA1 HIS 177 H -0.09 0.19 0.02 -0.55 8.41 7.99 1iaoA1 HIS 177 HA 0.21 0.16 0.62 -0.75 4.63 4.87 1iaoA1 HIS 177 HB2 0.09 -0.03 0.09 -0.04 3.26 3.38 1iaoA1 HIS 177 HB3 0.10 0.04 0.01 -0.04 3.20 3.30 1iaoA1 HIS 177 HD2 0.10 0.20 -0.03 -0.04 6.97 7.19 1iaoA1 HIS 177 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.72 1iaoA1 TRP 178 H 0.43 0.49 0.02 -0.55 7.97 8.36 1iaoA1 TRP 178 HA 0.12 0.16 0.36 -0.75 4.62 4.51 1iaoA1 TRP 178 HB2 0.14 0.10 -0.43 -0.04 3.23 2.99 1iaoA1 TRP 178 HB3 0.11 -0.06 -0.14 -0.04 3.23 3.10 1iaoA1 TRP 178 HD1 0.11 0.05 0.04 -0.04 7.22 7.38 1iaoA1 TRP 178 HE1 0.10 -0.01 0.05 -0.04 10.20 10.31 1iaoA1 TRP 178 HE3 -0.04 -0.03 -0.08 -0.04 7.59 7.41 1iaoA1 TRP 178 HZ2 0.11 0.00 0.04 -0.04 7.44 7.55 1iaoA1 TRP 178 HZ3 0.07 -0.01 -0.07 -0.04 7.13 7.08 1iaoA1 TRP 178 HH2 0.17 -0.02 0.00 -0.04 7.19 7.30