============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 18 1.000 40.808 36.418 72.945 -99.200 -91.000 PHE 22 1.000 33.338 34.757 83.528 -99.200 -91.000 TYR 28 0.840 28.773 39.708 106.589 -99.200 -91.000 TYR 31 0.840 38.944 31.162 106.335 -99.200 -91.000 TYR 33 0.840 34.523 32.174 112.994 -99.200 -91.000 PHE 43 1.000 21.254 27.136 135.544 -99.200 -91.000 TYR 48 0.840 24.217 43.059 128.999 -99.200 -91.000 TRP 70 1.040 33.222 27.528 137.227 -99.200 -91.000 TRP6 70 1.020 33.544 29.361 135.804 -99.200 -91.000 TYR 77 0.840 41.035 30.162 147.618 -99.200 -91.000 PHE 120 1.000 31.563 34.090 136.359 -99.200 -91.000 PHE 133 1.000 22.962 38.175 121.453 -99.200 -91.000 TRP 157 1.040 36.161 36.111 101.402 -99.200 -91.000 TRP6 157 1.020 35.956 33.908 102.176 -99.200 -91.000 TRP 168 1.040 44.180 26.520 80.515 -99.200 -91.000 TRP6 168 1.020 46.052 27.732 79.775 -99.200 -91.000 PHE 176 1.000 40.968 38.384 88.608 -99.200 -91.000 TRP 193 1.040 44.473 36.627 92.311 -99.200 -91.000 TRP6 193 1.020 44.494 34.557 91.219 -99.200 -91.000 TRP 226 1.040 27.102 42.763 86.551 -99.200 -91.000 TRP6 226 1.020 26.484 40.763 85.486 -99.200 -91.000 PHE 262 1.000 52.081 54.365 49.830 -99.200 -91.000 PHE 270 1.000 43.904 32.115 64.778 -99.200 -91.000 PHE 295 1.000 47.959 55.271 48.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9iA1 THR 89 HA 0.05 -0.10 0.21 -0.75 4.39 3.79 3h9iA1 THR 89 HB -0.41 -0.01 0.00 -0.04 4.32 3.86 3h9iA1 THR 89 HG23 0.12 -0.01 0.02 -0.04 1.22 1.31 3h9iA1 GLN 90 H 0.05 -0.04 0.08 -0.55 8.47 8.02 3h9iA1 GLN 90 HA -0.05 0.06 0.31 -0.75 4.36 3.92 3h9iA1 GLN 90 HB2 0.04 -0.04 -0.31 -0.04 2.15 1.80 3h9iA1 GLN 90 HB3 0.01 -0.09 0.25 -0.04 2.02 2.15 3h9iA1 GLN 90 HG2 -0.04 -0.13 0.18 -0.04 2.40 2.37 3h9iA1 GLN 90 HG3 -0.04 0.95 0.60 -0.04 2.39 3.86 3h9iA1 GLN 90 HE21 -0.01 -0.07 0.03 -0.04 6.97 6.87 3h9iA1 GLN 90 HE22 -0.03 0.01 0.06 -0.04 7.69 7.69 3h9iA1 ASN 91 H 0.06 0.17 0.22 -0.55 8.53 8.44 3h9iA1 ASN 91 HA 0.07 0.25 0.98 -0.75 4.76 5.31 3h9iA1 ASN 91 HB2 0.20 -0.09 0.02 -0.04 2.88 2.97 3h9iA1 ASN 91 HB3 0.24 -0.00 0.07 -0.04 2.79 3.06 3h9iA1 ASN 91 HD21 0.08 -0.01 0.03 -0.04 7.03 7.08 3h9iA1 ASN 91 HD22 0.15 0.37 0.31 -0.04 7.74 8.53 3h9iA1 LEU 92 H 0.06 0.22 0.08 -0.55 8.37 8.18 3h9iA1 LEU 92 HA 0.06 0.14 0.96 -0.75 4.35 4.75 3h9iA1 LEU 92 HB2 0.03 0.04 -0.06 -0.04 1.64 1.60 3h9iA1 LEU 92 HB3 0.03 0.01 0.20 -0.04 1.64 1.84 3h9iA1 LEU 92 HG 0.02 0.00 0.02 -0.04 1.64 1.64 3h9iA1 LEU 92 HD13 0.02 0.01 -0.21 -0.04 0.93 0.72 3h9iA1 LEU 92 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 3h9iA1 GLY 93 H 0.07 -0.07 0.08 -0.55 8.43 7.96 3h9iA1 GLY 93 HA2 0.03 0.18 0.65 -0.51 4.01 4.37 3h9iA1 GLY 93 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 3h9iA1 VAL 94 H 0.06 -0.19 0.13 -0.55 8.24 7.68 3h9iA1 VAL 94 HA 0.03 0.15 0.42 -0.75 4.13 3.98 3h9iA1 VAL 94 HB 0.05 -0.03 0.04 -0.04 2.12 2.15 3h9iA1 VAL 94 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 3h9iA1 VAL 94 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.95 3h9iA1 LYS 95 H 0.01 0.52 0.34 -0.55 8.42 8.73 3h9iA1 LYS 95 HA 0.01 0.17 0.74 -0.75 4.32 4.49 3h9iA1 LYS 95 HB2 0.01 0.09 -0.05 -0.04 1.87 1.87 3h9iA1 LYS 95 HB3 0.00 -0.12 0.05 -0.04 1.79 1.68 3h9iA1 LYS 95 HG2 0.00 -0.05 -0.12 -0.04 1.46 1.26 3h9iA1 LYS 95 HG3 0.01 -0.07 0.17 -0.04 1.46 1.52 3h9iA1 LYS 95 HD2 0.01 0.03 0.00 -0.04 1.69 1.68 3h9iA1 LYS 95 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 3h9iA1 LYS 95 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3h9iA1 LYS 95 HE3 0.00 0.00 0.04 -0.04 2.99 3.00 3h9iA1 THR 96 H 0.01 0.24 0.20 -0.55 8.28 8.18 3h9iA1 THR 96 HA 0.00 -0.09 1.21 -0.75 4.39 4.76 3h9iA1 THR 96 HB 0.02 -0.02 -0.33 -0.04 4.32 3.95 3h9iA1 THR 96 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.05 3h9iA1 ALA 97 H 0.01 1.13 0.61 -0.55 8.40 9.59 3h9iA1 ALA 97 HA 0.01 0.13 0.85 -0.75 4.34 4.58 3h9iA1 ALA 97 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.28 3h9iA1 THR 98 H 0.01 0.22 0.16 -0.55 8.28 8.12 3h9iA1 THR 98 HA 0.01 0.13 1.10 -0.75 4.39 4.88 3h9iA1 THR 98 HB 0.01 -0.05 -0.03 -0.04 4.32 4.21 3h9iA1 THR 98 HG23 0.01 -0.02 0.08 -0.04 1.22 1.24 3h9iA1 VAL 99 H 0.01 0.38 0.07 -0.55 8.24 8.16 3h9iA1 VAL 99 HA 0.01 0.19 0.36 -0.75 4.13 3.94 3h9iA1 VAL 99 HB 0.01 0.06 0.06 -0.04 2.12 2.21 3h9iA1 VAL 99 HG13 0.01 -0.05 -0.37 -0.04 0.97 0.51 3h9iA1 VAL 99 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.73 3h9iA1 THR 100 H 0.00 0.43 0.39 -0.55 8.28 8.55 3h9iA1 THR 100 HA 0.00 0.08 0.91 -0.75 4.39 4.62 3h9iA1 THR 100 HB -0.00 -0.02 0.12 -0.04 4.32 4.37 3h9iA1 THR 100 HG23 0.00 0.07 -0.06 -0.04 1.22 1.20 3h9iA1 ARG 101 H -0.00 0.15 0.19 -0.55 8.46 8.24 3h9iA1 ARG 101 HA -0.01 0.41 1.27 -0.75 4.34 5.26 3h9iA1 ARG 101 HB2 -0.01 -0.07 0.00 -0.04 1.90 1.78 3h9iA1 ARG 101 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.87 3h9iA1 ARG 101 HG2 -0.02 -0.02 -0.32 -0.04 1.67 1.27 3h9iA1 ARG 101 HG3 -0.02 0.13 -0.12 -0.04 1.67 1.62 3h9iA1 ARG 101 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3h9iA1 ARG 101 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.06 3h9iA1 GLY 102 H -0.02 0.54 0.38 -0.55 8.43 8.78 3h9iA1 GLY 102 HA2 -0.03 0.08 0.61 -0.51 4.01 4.17 3h9iA1 GLY 102 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 3h9iA1 PRO 103 HA -0.08 0.28 0.46 -0.51 4.44 4.59 3h9iA1 PRO 103 HB2 -0.12 -0.05 0.11 -0.04 2.28 2.18 3h9iA1 PRO 103 HB3 -0.08 0.10 0.09 -0.04 2.02 2.10 3h9iA1 PRO 103 HG2 -0.07 0.04 -0.13 -0.04 2.03 1.83 3h9iA1 PRO 103 HG3 -0.06 0.04 0.03 -0.04 2.03 2.01 3h9iA1 PRO 103 HD2 -0.04 0.10 0.17 -0.04 3.68 3.88 3h9iA1 PRO 103 HD3 -0.04 0.14 0.27 -0.04 3.65 3.98 3h9iA1 LEU 104 H -0.16 0.11 0.21 -0.55 8.37 7.98 3h9iA1 LEU 104 HA 0.01 0.13 0.66 -0.75 4.35 4.39 3h9iA1 LEU 104 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.53 3h9iA1 LEU 104 HB3 0.34 0.03 -0.19 -0.04 1.64 1.78 3h9iA1 LEU 104 HG 0.06 0.03 -0.23 -0.04 1.64 1.45 3h9iA1 LEU 104 HD13 0.23 0.01 -0.20 -0.04 0.93 0.93 3h9iA1 LEU 104 HD23 0.10 0.00 -0.18 -0.04 0.89 0.77 3h9iA1 THR 105 H 0.04 0.14 0.06 -0.55 8.28 7.97 3h9iA1 THR 105 HA -0.27 0.43 1.28 -0.75 4.39 5.08 3h9iA1 THR 105 HB -0.03 -0.01 -0.06 -0.04 4.32 4.18 3h9iA1 THR 105 HG23 -0.10 0.03 -0.21 -0.04 1.22 0.90 3h9iA1 PHE 106 H -0.23 0.42 0.05 -0.55 8.34 8.04 3h9iA1 PHE 106 HA -0.02 0.17 1.16 -0.75 4.62 5.18 3h9iA1 PHE 106 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.11 3h9iA1 PHE 106 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 3h9iA1 PHE 106 HD2 -0.01 0.04 -0.56 -0.04 7.28 6.71 3h9iA1 PHE 106 HE2 0.01 -0.03 -0.22 -0.04 7.38 7.10 3h9iA1 PHE 106 HZ 0.02 -0.00 -0.17 -0.04 7.32 7.13 3h9iA1 ALA 107 H 0.10 0.13 0.16 -0.55 8.40 8.25 3h9iA1 ALA 107 HA 0.05 0.23 0.66 -0.75 4.34 4.53 3h9iA1 ALA 107 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 3h9iA1 GLN 108 H 0.05 0.54 0.35 -0.55 8.47 8.86 3h9iA1 GLN 108 HA -0.10 0.10 0.80 -0.75 4.36 4.40 3h9iA1 GLN 108 HB2 0.10 0.08 -0.10 -0.04 2.15 2.20 3h9iA1 GLN 108 HB3 0.10 -0.03 -0.02 -0.04 2.02 2.03 3h9iA1 GLN 108 HG2 -0.44 0.01 0.06 -0.04 2.40 2.00 3h9iA1 GLN 108 HG3 -0.11 0.03 0.13 -0.04 2.39 2.39 3h9iA1 GLN 108 HE21 0.11 -0.06 -0.01 -0.04 6.97 6.98 3h9iA1 GLN 108 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3h9iA1 SER 109 H -0.40 0.24 0.21 -0.55 8.46 7.95 3h9iA1 SER 109 HA -0.02 0.26 1.09 -0.75 4.49 5.07 3h9iA1 SER 109 HB2 -0.17 -0.05 -0.06 -0.04 3.95 3.63 3h9iA1 SER 109 HB3 -0.16 0.00 -0.01 -0.04 3.93 3.72 3h9iA1 PHE 110 H 0.24 0.69 0.36 -0.55 8.34 9.09 3h9iA1 PHE 110 HA 0.16 0.20 0.94 -0.75 4.62 5.17 3h9iA1 PHE 110 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 3h9iA1 PHE 110 HB3 0.02 0.02 0.16 -0.04 3.06 3.22 3h9iA1 PHE 110 HD2 0.03 0.05 -0.00 -0.04 7.28 7.32 3h9iA1 PHE 110 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 3h9iA1 PHE 110 HZ 0.02 -0.06 -0.00 -0.04 7.32 7.24 3h9iA1 PRO 111 HA -0.56 0.24 1.12 -0.51 4.44 4.73 3h9iA1 PRO 111 HB2 -0.32 0.05 0.06 -0.04 2.28 2.04 3h9iA1 PRO 111 HB3 -0.53 0.01 0.05 -0.04 2.02 1.51 3h9iA1 PRO 111 HG2 -0.00 0.02 0.28 -0.04 2.03 2.29 3h9iA1 PRO 111 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 3h9iA1 PRO 111 HD2 0.28 0.11 0.35 -0.04 3.68 4.38 3h9iA1 PRO 111 HD3 0.27 0.18 0.13 -0.04 3.65 4.19 3h9iA1 ALA 112 H -0.30 0.89 0.37 -0.55 8.40 8.81 3h9iA1 ALA 112 HA -0.10 0.39 0.70 -0.75 4.34 4.58 3h9iA1 ALA 112 HB3 -0.08 -0.04 -0.26 -0.04 1.41 0.99 3h9iA1 ASN 113 H -0.06 0.15 0.32 -0.55 8.53 8.39 3h9iA1 ASN 113 HA -0.09 0.27 0.86 -0.75 4.76 5.04 3h9iA1 ASN 113 HB2 -0.03 -0.01 0.16 -0.04 2.88 2.96 3h9iA1 ASN 113 HB3 -0.04 -0.02 0.11 -0.04 2.79 2.80 3h9iA1 ASN 113 HD21 -0.06 -0.00 0.04 -0.04 7.03 6.96 3h9iA1 ASN 113 HD22 -0.06 -0.03 0.13 -0.04 7.74 7.74 3h9iA1 VAL 114 H -0.06 0.13 0.30 -0.55 8.24 8.05 3h9iA1 VAL 114 HA -0.01 0.24 0.94 -0.75 4.13 4.55 3h9iA1 VAL 114 HB -0.08 -0.09 0.28 -0.04 2.12 2.20 3h9iA1 VAL 114 HG13 -0.07 -0.06 -0.23 -0.04 0.97 0.56 3h9iA1 VAL 114 HG23 -0.04 0.02 -0.28 -0.04 0.95 0.60 3h9iA1 SER 115 H 0.06 0.76 0.37 -0.55 8.46 9.10 3h9iA1 SER 115 HA -0.13 0.10 0.90 -0.75 4.49 4.61 3h9iA1 SER 115 HB2 0.02 0.02 -0.07 -0.04 3.95 3.88 3h9iA1 SER 115 HB3 0.13 0.02 -0.05 -0.04 3.93 4.00 3h9iA1 TYR 116 H -0.08 0.13 0.16 -0.55 8.29 7.95 3h9iA1 TYR 116 HA -0.21 0.15 0.53 -0.75 4.56 4.27 3h9iA1 TYR 116 HB2 -0.15 -0.04 0.14 -0.04 3.06 2.96 3h9iA1 TYR 116 HB3 -0.21 0.05 -0.08 -0.04 2.98 2.70 3h9iA1 TYR 116 HD2 -0.09 0.05 0.05 -0.04 7.15 7.11 3h9iA1 TYR 116 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.76 3h9iA1 ASN 117 H -0.47 0.27 0.12 -0.55 8.53 7.91 3h9iA1 ASN 117 HA -1.82 0.19 0.83 -0.75 4.76 3.21 3h9iA1 ASN 117 HB2 -1.56 -0.07 -0.12 -0.04 2.88 1.09 3h9iA1 ASN 117 HB3 -3.57 0.04 -0.10 -0.04 2.79 -0.88 3h9iA1 ASN 117 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 3h9iA1 ASN 117 HD22 0.22 -0.02 -0.12 -0.04 7.74 7.77 3h9iA1 GLU 118 H -0.95 0.16 0.12 -0.55 8.60 7.39 3h9iA1 GLU 118 HA -0.46 0.09 -0.03 -0.75 4.29 3.13 3h9iA1 GLU 118 HB2 -0.76 -0.03 0.10 -0.04 2.09 1.36 3h9iA1 GLU 118 HB3 -0.59 0.04 -0.01 -0.04 1.99 1.39 3h9iA1 GLU 118 HG2 -0.25 0.02 0.01 -0.04 2.34 2.09 3h9iA1 GLU 118 HG3 -0.31 0.03 0.01 -0.04 2.34 2.03 3h9iA1 TYR 119 H -0.43 0.08 -0.13 -0.55 8.29 7.26 3h9iA1 TYR 119 HA 0.16 0.15 0.52 -0.75 4.56 4.63 3h9iA1 TYR 119 HB2 0.10 0.02 -0.02 -0.04 3.06 3.12 3h9iA1 TYR 119 HB3 0.11 0.04 0.14 -0.04 2.98 3.22 3h9iA1 TYR 119 HD2 0.19 0.04 -0.04 -0.04 7.15 7.29 3h9iA1 TYR 119 HE2 0.34 0.01 -0.04 -0.04 6.85 7.12 3h9iA1 GLN 120 H -0.02 0.37 -0.48 -0.55 8.47 7.79 3h9iA1 GLN 120 HA 0.08 0.16 0.66 -0.75 4.36 4.50 3h9iA1 GLN 120 HB2 0.01 -0.08 -0.01 -0.04 2.15 2.02 3h9iA1 GLN 120 HB3 -0.08 0.11 0.09 -0.04 2.02 2.11 3h9iA1 GLN 120 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 3h9iA1 GLN 120 HG3 -0.02 -0.04 0.22 -0.04 2.39 2.51 3h9iA1 GLN 120 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 3h9iA1 GLN 120 HE22 0.02 -0.22 0.07 -0.04 7.69 7.52 3h9iA1 TYR 121 H 0.57 0.22 -0.31 -0.55 8.29 8.21 3h9iA1 TYR 121 HA -0.12 0.22 0.94 -0.75 4.56 4.85 3h9iA1 TYR 121 HB2 -0.12 0.03 0.03 -0.04 3.06 2.96 3h9iA1 TYR 121 HB3 -0.15 -0.05 0.03 -0.04 2.98 2.77 3h9iA1 TYR 121 HD2 -0.06 -0.10 -0.10 -0.04 7.15 6.85 3h9iA1 TYR 121 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 3h9iA1 ALA 122 H -0.14 0.53 0.34 -0.55 8.40 8.58 3h9iA1 ALA 122 HA -0.47 0.19 0.96 -0.75 4.34 4.27 3h9iA1 ALA 122 HB3 -0.16 -0.00 0.00 -0.04 1.41 1.22 3h9iA1 ILE 123 H -0.33 0.22 0.13 -0.55 8.25 7.71 3h9iA1 ILE 123 HA -0.07 0.22 1.25 -0.75 4.18 4.82 3h9iA1 ILE 123 HB 0.00 0.06 -0.11 -0.04 1.89 1.80 3h9iA1 ILE 123 HG12 0.02 0.00 -0.01 -0.04 1.49 1.46 3h9iA1 ILE 123 HG13 -0.20 -0.03 0.14 -0.04 1.21 1.08 3h9iA1 ILE 123 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.83 3h9iA1 ILE 123 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.85 3h9iA1 VAL 124 H -0.05 0.51 0.33 -0.55 8.24 8.49 3h9iA1 VAL 124 HA -0.05 0.08 0.59 -0.75 4.13 3.99 3h9iA1 VAL 124 HB -0.03 -0.00 0.13 -0.04 2.12 2.17 3h9iA1 VAL 124 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.70 3h9iA1 VAL 124 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 3h9iA1 GLN 125 H -0.03 0.28 0.27 -0.55 8.47 8.45 3h9iA1 GLN 125 HA -0.00 0.19 1.05 -0.75 4.36 4.85 3h9iA1 GLN 125 HB2 -0.00 -0.01 -0.06 -0.04 2.15 2.04 3h9iA1 GLN 125 HB3 -0.00 -0.04 -0.17 -0.04 2.02 1.76 3h9iA1 GLN 125 HG2 -0.02 0.11 0.01 -0.04 2.40 2.45 3h9iA1 GLN 125 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 3h9iA1 GLN 125 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 3h9iA1 GLN 125 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 3h9iA1 ALA 126 H -0.01 0.26 0.23 -0.55 8.40 8.33 3h9iA1 ALA 126 HA -0.01 0.22 1.35 -0.75 4.34 5.14 3h9iA1 ALA 126 HB3 -0.04 0.00 -0.12 -0.04 1.41 1.22 3h9iA1 ARG 127 H 0.01 0.11 0.20 -0.55 8.46 8.23 3h9iA1 ARG 127 HA 0.04 0.07 0.63 -0.75 4.34 4.33 3h9iA1 ARG 127 HB2 0.11 -0.03 0.17 -0.04 1.90 2.11 3h9iA1 ARG 127 HB3 0.13 0.07 0.06 -0.04 1.80 2.02 3h9iA1 ARG 127 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 3h9iA1 ARG 127 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 3h9iA1 ARG 127 HD2 0.01 0.01 -0.14 -0.04 3.22 3.06 3h9iA1 ARG 127 HD3 0.01 -0.05 0.08 -0.04 3.22 3.23 3h9iA1 ALA 128 H 0.07 0.17 0.29 -0.55 8.40 8.39 3h9iA1 ALA 128 HA 0.10 -0.04 0.32 -0.75 4.34 3.96 3h9iA1 ALA 128 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 3h9iA1 ALA 129 H -0.14 0.12 0.10 -0.55 8.40 7.93 3h9iA1 ALA 129 HA -0.12 0.18 0.37 -0.75 4.34 4.02 3h9iA1 ALA 129 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 3h9iA1 GLY 130 H -0.19 0.14 0.01 -0.55 8.43 7.85 3h9iA1 GLY 130 HA2 -0.24 0.10 0.77 -0.51 4.01 4.13 3h9iA1 GLY 130 HA3 -0.15 0.08 0.15 -0.51 4.01 3.58 3h9iA1 PHE 131 H 0.22 0.26 0.22 -0.55 8.34 8.48 3h9iA1 PHE 131 HA -0.02 0.46 0.69 -0.75 4.62 5.00 3h9iA1 PHE 131 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.12 3h9iA1 PHE 131 HB3 -0.02 0.04 -0.05 -0.04 3.06 2.98 3h9iA1 PHE 131 HD2 -0.03 0.12 -0.01 -0.04 7.28 7.31 3h9iA1 PHE 131 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 3h9iA1 PHE 131 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.23 3h9iA1 ILE 132 H 0.11 0.03 0.20 -0.55 8.25 8.05 3h9iA1 ILE 132 HA 0.07 0.22 0.67 -0.75 4.18 4.40 3h9iA1 ILE 132 HB 0.04 -0.26 0.05 -0.04 1.89 1.67 3h9iA1 ILE 132 HG12 0.02 0.06 -0.16 -0.04 1.49 1.37 3h9iA1 ILE 132 HG13 0.03 0.05 -0.18 -0.04 1.21 1.07 3h9iA1 ILE 132 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 3h9iA1 ILE 132 HD13 -0.01 -0.06 -0.11 -0.04 0.88 0.67 3h9iA1 ASP 133 H 0.08 0.48 0.42 -0.55 8.40 8.84 3h9iA1 ASP 133 HA 0.02 0.02 0.74 -0.75 4.63 4.66 3h9iA1 ASP 133 HB2 0.03 0.05 -0.04 -0.04 2.71 2.70 3h9iA1 ASP 133 HB3 0.06 0.17 -0.05 -0.04 2.70 2.84 3h9iA1 LYS 134 H -0.02 0.19 0.13 -0.55 8.42 8.15 3h9iA1 LYS 134 HA -0.12 0.06 0.44 -0.75 4.32 3.95 3h9iA1 LYS 134 HB2 -0.10 0.01 -0.10 -0.04 1.87 1.65 3h9iA1 LYS 134 HB3 -0.03 0.11 0.38 -0.04 1.79 2.21 3h9iA1 LYS 134 HG2 -1.01 0.04 -0.03 -0.04 1.46 0.42 3h9iA1 LYS 134 HG3 -1.03 -0.20 -0.15 -0.04 1.46 0.04 3h9iA1 LYS 134 HD2 -0.25 0.01 0.08 -0.04 1.69 1.49 3h9iA1 LYS 134 HD3 -0.21 0.02 0.01 -0.04 1.68 1.45 3h9iA1 LYS 134 HE2 -0.51 -0.03 -0.02 -0.04 2.99 2.39 3h9iA1 LYS 134 HE3 -0.20 0.03 -0.00 -0.04 2.99 2.77 3h9iA1 VAL 135 H 0.09 0.43 0.23 -0.55 8.24 8.45 3h9iA1 VAL 135 HA 0.22 0.14 0.43 -0.75 4.13 4.17 3h9iA1 VAL 135 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 3h9iA1 VAL 135 HG13 -0.02 0.05 0.24 -0.04 0.97 1.20 3h9iA1 VAL 135 HG23 0.02 -0.13 -0.12 -0.04 0.95 0.68 3h9iA1 TYR 136 H -0.35 -0.05 -0.46 -0.55 8.29 6.87 3h9iA1 TYR 136 HA 0.05 0.01 0.27 -0.75 4.56 4.14 3h9iA1 TYR 136 HB2 0.11 0.11 -0.18 -0.04 3.06 3.06 3h9iA1 TYR 136 HB3 0.05 0.03 0.06 -0.04 2.98 3.08 3h9iA1 TYR 136 HD2 0.06 0.13 -0.40 -0.04 7.15 6.89 3h9iA1 TYR 136 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.76 3h9iA1 PRO 137 HA 0.08 0.16 0.48 -0.51 4.44 4.65 3h9iA1 PRO 137 HB2 0.08 0.01 0.23 -0.04 2.28 2.56 3h9iA1 PRO 137 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 3h9iA1 PRO 137 HG2 0.12 0.03 0.07 -0.04 2.03 2.21 3h9iA1 PRO 137 HG3 0.08 0.03 0.07 -0.04 2.03 2.16 3h9iA1 PRO 137 HD2 0.28 0.09 0.07 -0.04 3.68 4.07 3h9iA1 PRO 137 HD3 0.27 0.04 0.17 -0.04 3.65 4.09 3h9iA1 LEU 138 H 0.21 0.87 -0.13 -0.55 8.37 8.77 3h9iA1 LEU 138 HA 0.13 0.09 0.91 -0.75 4.35 4.72 3h9iA1 LEU 138 HB2 0.78 0.23 0.02 -0.04 1.64 2.63 3h9iA1 LEU 138 HB3 0.29 -0.15 -0.02 -0.04 1.64 1.72 3h9iA1 LEU 138 HG -0.20 -0.00 -0.10 -0.04 1.64 1.30 3h9iA1 LEU 138 HD13 0.03 0.05 -0.31 -0.04 0.93 0.65 3h9iA1 LEU 138 HD23 0.14 -0.03 -0.21 -0.04 0.89 0.75 3h9iA1 THR 139 H 0.13 0.03 0.06 -0.55 8.28 7.96 3h9iA1 THR 139 HA 0.08 0.37 1.00 -0.75 4.39 5.09 3h9iA1 THR 139 HB 0.04 0.02 0.15 -0.04 4.32 4.49 3h9iA1 THR 139 HG23 0.05 0.02 -0.21 -0.04 1.22 1.04 3h9iA1 VAL 140 H 0.25 0.10 -0.05 -0.55 8.24 7.99 3h9iA1 VAL 140 HA 0.22 0.04 0.16 -0.75 4.13 3.80 3h9iA1 VAL 140 HB 0.06 0.33 0.56 -0.04 2.12 3.02 3h9iA1 VAL 140 HG13 0.06 -0.05 0.07 -0.04 0.97 1.01 3h9iA1 VAL 140 HG23 0.04 -0.06 -0.49 -0.04 0.95 0.40 3h9iA1 GLY 141 H 0.07 0.05 -0.51 -0.55 8.43 7.49 3h9iA1 GLY 141 HA2 0.04 0.23 0.84 -0.51 4.01 4.60 3h9iA1 GLY 141 HA3 0.04 0.04 0.32 -0.51 4.01 3.91 3h9iA1 ASP 142 H 0.01 0.18 0.04 -0.55 8.40 8.08 3h9iA1 ASP 142 HA 0.01 0.19 0.76 -0.75 4.63 4.84 3h9iA1 ASP 142 HB2 -0.00 0.04 -0.05 -0.04 2.71 2.66 3h9iA1 ASP 142 HB3 0.01 0.08 0.17 -0.04 2.70 2.92 3h9iA1 LYS 143 H -0.00 0.13 0.20 -0.55 8.42 8.19 3h9iA1 LYS 143 HA -0.02 0.24 0.73 -0.75 4.32 4.51 3h9iA1 LYS 143 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.96 3h9iA1 LYS 143 HB3 -0.01 0.00 0.00 -0.04 1.79 1.74 3h9iA1 LYS 143 HG2 -0.01 0.02 0.03 -0.04 1.46 1.47 3h9iA1 LYS 143 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 3h9iA1 LYS 143 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 3h9iA1 LYS 143 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3h9iA1 LYS 143 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3h9iA1 LYS 143 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 3h9iA1 VAL 144 H -0.05 0.78 0.46 -0.55 8.24 8.88 3h9iA1 VAL 144 HA -0.06 0.16 0.85 -0.75 4.13 4.33 3h9iA1 VAL 144 HB -0.11 -0.05 -0.04 -0.04 2.12 1.88 3h9iA1 VAL 144 HG13 -0.11 0.08 -0.45 -0.04 0.97 0.44 3h9iA1 VAL 144 HG23 -0.10 0.02 -0.37 -0.04 0.95 0.46 3h9iA1 GLN 145 H -0.06 0.18 0.16 -0.55 8.47 8.20 3h9iA1 GLN 145 HA -0.05 0.15 1.39 -0.75 4.36 5.11 3h9iA1 GLN 145 HB2 -0.03 0.02 0.01 -0.04 2.15 2.11 3h9iA1 GLN 145 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 3h9iA1 GLN 145 HG2 -0.02 0.07 -0.25 -0.04 2.40 2.16 3h9iA1 GLN 145 HG3 -0.03 -0.13 -0.27 -0.04 2.39 1.92 3h9iA1 GLN 145 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 3h9iA1 GLN 145 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.55 3h9iA1 LYS 146 H -0.05 -0.01 -0.31 -0.55 8.42 7.50 3h9iA1 LYS 146 HA -0.05 0.29 0.18 -0.75 4.32 3.98 3h9iA1 LYS 146 HB2 -0.03 -0.16 -0.19 -0.04 1.87 1.45 3h9iA1 LYS 146 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.82 3h9iA1 LYS 146 HG2 -0.03 0.04 0.13 -0.04 1.46 1.55 3h9iA1 LYS 146 HG3 -0.03 0.02 0.11 -0.04 1.46 1.52 3h9iA1 LYS 146 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.57 3h9iA1 LYS 146 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 3h9iA1 LYS 146 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 3h9iA1 LYS 146 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 3h9iA1 GLY 147 H -0.08 -0.27 -1.01 -0.55 8.43 6.53 3h9iA1 GLY 147 HA2 -0.12 -0.19 0.14 -0.51 4.01 3.33 3h9iA1 GLY 147 HA3 -0.10 0.09 0.23 -0.51 4.01 3.72 3h9iA1 THR 148 H -0.08 0.20 0.00 -0.55 8.28 7.86 3h9iA1 THR 148 HA -0.08 0.07 -0.07 -0.75 4.39 3.56 3h9iA1 THR 148 HB -0.05 -0.05 0.08 -0.04 4.32 4.25 3h9iA1 THR 148 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 3h9iA1 PRO 149 HA -0.38 0.23 0.77 -0.51 4.44 4.55 3h9iA1 PRO 149 HB2 -1.23 -0.05 0.17 -0.04 2.28 1.13 3h9iA1 PRO 149 HB3 -0.22 0.06 -0.00 -0.04 2.02 1.81 3h9iA1 PRO 149 HG2 -0.19 -0.24 0.06 -0.04 2.03 1.62 3h9iA1 PRO 149 HG3 -0.08 0.05 -0.07 -0.04 2.03 1.88 3h9iA1 PRO 149 HD2 -0.20 0.10 -0.39 -0.04 3.68 3.15 3h9iA1 PRO 149 HD3 -0.12 -0.08 -0.26 -0.04 3.65 3.15 3h9iA1 LEU 150 H -0.38 0.04 0.04 -0.55 8.37 7.52 3h9iA1 LEU 150 HA -0.09 -0.03 0.37 -0.75 4.35 3.84 3h9iA1 LEU 150 HB2 -0.20 0.46 0.74 -0.04 1.64 2.60 3h9iA1 LEU 150 HB3 -0.08 0.07 0.13 -0.04 1.64 1.71 3h9iA1 LEU 150 HG -0.39 -0.03 0.03 -0.04 1.64 1.21 3h9iA1 LEU 150 HD13 -0.23 -0.08 -0.07 -0.04 0.93 0.51 3h9iA1 LEU 150 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.56 3h9iA1 LEU 151 H -0.22 0.40 -0.22 -0.55 8.37 7.78 3h9iA1 LEU 151 HA 0.76 -0.13 0.36 -0.75 4.35 4.58 3h9iA1 LEU 151 HB2 0.22 -0.12 0.30 -0.04 1.64 2.00 3h9iA1 LEU 151 HB3 0.35 0.57 0.73 -0.04 1.64 3.26 3h9iA1 LEU 151 HG 0.12 -0.07 -0.39 -0.04 1.64 1.26 3h9iA1 LEU 151 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.89 3h9iA1 LEU 151 HD23 0.18 -0.09 -0.49 -0.04 0.89 0.45 3h9iA1 ASP 152 H 0.20 0.60 0.46 -0.55 8.40 9.12 3h9iA1 ASP 152 HA 0.15 0.12 1.15 -0.75 4.63 5.29 3h9iA1 ASP 152 HB2 0.12 -0.10 -0.19 -0.04 2.71 2.50 3h9iA1 ASP 152 HB3 0.16 0.19 -0.32 -0.04 2.70 2.69 3h9iA1 LEU 153 H 0.18 0.00 0.38 -0.55 8.37 8.38 3h9iA1 LEU 153 HA 0.09 0.05 0.90 -0.75 4.35 4.64 3h9iA1 LEU 153 HB2 0.07 0.01 0.01 -0.04 1.64 1.68 3h9iA1 LEU 153 HB3 0.07 -0.03 0.08 -0.04 1.64 1.72 3h9iA1 LEU 153 HG -0.02 -0.01 -0.23 -0.04 1.64 1.34 3h9iA1 LEU 153 HD13 0.05 -0.05 -0.31 -0.04 0.93 0.58 3h9iA1 LEU 153 HD23 0.14 -0.01 0.10 -0.04 0.89 1.08 3h9iA1 THR 154 H 0.09 0.21 0.18 -0.55 8.28 8.21 3h9iA1 THR 154 HA 0.01 0.29 1.00 -0.75 4.39 4.93 3h9iA1 THR 154 HB -0.04 0.10 0.06 -0.04 4.32 4.40 3h9iA1 THR 154 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3h9iA1 ILE 155 H 0.04 0.34 0.22 -0.55 8.25 8.30 3h9iA1 ILE 155 HA 0.02 0.33 1.38 -0.75 4.18 5.16 3h9iA1 ILE 155 HB -0.44 -0.09 0.08 -0.04 1.89 1.39 3h9iA1 ILE 155 HG12 -0.25 0.08 -0.35 -0.04 1.49 0.93 3h9iA1 ILE 155 HG13 0.03 -0.02 -0.33 -0.04 1.21 0.85 3h9iA1 ILE 155 HG23 -0.58 -0.00 0.01 -0.04 0.93 0.32 3h9iA1 ILE 155 HD13 -1.34 0.01 -0.15 -0.04 0.88 -0.65 3h9iA1 PRO 156 HA 0.05 0.20 0.80 -0.51 4.44 4.98 3h9iA1 PRO 156 HB2 0.07 -0.02 0.15 -0.04 2.28 2.44 3h9iA1 PRO 156 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 3h9iA1 PRO 156 HG2 0.24 0.06 0.08 -0.04 2.03 2.37 3h9iA1 PRO 156 HG3 0.07 0.06 0.01 -0.04 2.03 2.13 3h9iA1 PRO 156 HD2 0.19 0.16 0.28 -0.04 3.68 4.27 3h9iA1 PRO 156 HD3 0.16 0.20 0.01 -0.04 3.65 3.98 3h9iA1 ASP 157 H 0.02 0.20 0.05 -0.55 8.40 8.12 3h9iA1 ASP 157 HA 0.12 0.09 0.52 -0.75 4.63 4.60 3h9iA1 ASP 157 HB2 0.24 0.05 0.05 -0.04 2.71 3.01 3h9iA1 ASP 157 HB3 0.14 0.05 0.09 -0.04 2.70 2.94 3h9iA1 TRP 158 H 0.23 0.14 -0.19 -0.55 7.97 7.60 3h9iA1 TRP 158 HA 0.05 0.08 0.39 -0.75 4.62 4.38 3h9iA1 TRP 158 HB2 0.14 0.07 0.02 -0.04 3.23 3.42 3h9iA1 TRP 158 HB3 0.11 0.02 -0.04 -0.04 3.23 3.28 3h9iA1 TRP 158 HD1 0.04 -0.11 -0.13 -0.04 7.22 6.97 3h9iA1 TRP 158 HE1 -0.00 0.09 -0.20 -0.04 10.20 10.04 3h9iA1 TRP 158 HE3 0.42 -0.01 -0.13 -0.04 7.59 7.83 3h9iA1 TRP 158 HZ2 -0.08 0.12 -0.34 -0.04 7.44 7.10 3h9iA1 TRP 158 HZ3 -0.87 -0.03 -0.10 -0.04 7.13 6.09 3h9iA1 TRP 158 HH2 -0.29 0.15 -0.19 -0.04 7.19 6.82 3h9iA1 VAL 159 H 0.21 0.27 -0.26 -0.55 8.24 7.91 3h9iA1 VAL 159 HA 0.15 0.08 0.41 -0.75 4.13 4.02 3h9iA1 VAL 159 HB 0.07 -0.05 0.05 -0.04 2.12 2.15 3h9iA1 VAL 159 HG13 0.08 0.07 0.18 -0.04 0.97 1.26 3h9iA1 VAL 159 HG23 0.07 0.16 -0.05 -0.04 0.95 1.08 3h9iA1 GLU 160 H 0.12 0.43 -0.12 -0.55 8.60 8.47 3h9iA1 GLU 160 HA 0.07 0.03 0.44 -0.75 4.29 4.08 3h9iA1 GLU 160 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 3h9iA1 GLU 160 HB3 0.08 0.08 0.18 -0.04 1.99 2.29 3h9iA1 GLU 160 HG2 0.07 -0.04 0.02 -0.04 2.34 2.35 3h9iA1 GLU 160 HG3 0.09 0.10 -0.11 -0.04 2.34 2.37 3h9iA1 ALA 161 H 0.13 0.57 -0.13 -0.55 8.40 8.42 3h9iA1 ALA 161 HA 0.07 0.00 0.43 -0.75 4.34 4.09 3h9iA1 ALA 161 HB3 0.06 0.02 0.08 -0.04 1.41 1.54 3h9iA1 GLN 162 H 0.11 0.65 -0.10 -0.55 8.47 8.58 3h9iA1 GLN 162 HA 0.08 0.00 0.41 -0.75 4.36 4.10 3h9iA1 GLN 162 HB2 0.10 0.05 0.11 -0.04 2.15 2.37 3h9iA1 GLN 162 HB3 0.08 -0.06 0.07 -0.04 2.02 2.07 3h9iA1 GLN 162 HG2 0.05 -0.11 0.03 -0.04 2.40 2.32 3h9iA1 GLN 162 HG3 0.14 0.97 0.29 -0.04 2.39 3.75 3h9iA1 GLN 162 HE21 0.29 0.29 -0.11 -0.04 6.97 7.40 3h9iA1 GLN 162 HE22 0.34 -0.47 -2.24 -0.04 7.69 5.29 3h9iA1 SER 163 H 0.09 0.61 -0.17 -0.55 8.46 8.44 3h9iA1 SER 163 HA 0.07 0.01 0.41 -0.75 4.49 4.23 3h9iA1 SER 163 HB2 0.04 -0.05 0.09 -0.04 3.95 3.99 3h9iA1 SER 163 HB3 0.06 0.15 0.18 -0.04 3.93 4.28 3h9iA1 GLU 164 H 0.08 0.52 -0.16 -0.55 8.60 8.49 3h9iA1 GLU 164 HA 0.04 0.01 0.43 -0.75 4.29 4.01 3h9iA1 GLU 164 HB2 0.04 -0.06 0.09 -0.04 2.09 2.12 3h9iA1 GLU 164 HB3 0.06 0.13 0.17 -0.04 1.99 2.31 3h9iA1 GLU 164 HG2 0.05 -0.06 -0.02 -0.04 2.34 2.27 3h9iA1 GLU 164 HG3 0.09 0.16 0.03 -0.04 2.34 2.58 3h9iA1 TYR 165 H 0.18 0.57 -0.17 -0.55 8.29 8.32 3h9iA1 TYR 165 HA 0.00 -0.03 0.40 -0.75 4.56 4.18 3h9iA1 TYR 165 HB2 0.00 -0.05 0.05 -0.04 3.06 3.01 3h9iA1 TYR 165 HB3 0.01 0.13 0.16 -0.04 2.98 3.24 3h9iA1 TYR 165 HD2 0.00 0.06 -0.06 -0.04 7.15 7.12 3h9iA1 TYR 165 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.68 3h9iA1 LEU 166 H 0.15 0.59 -0.19 -0.55 8.37 8.36 3h9iA1 LEU 166 HA -0.19 0.01 0.38 -0.75 4.35 3.79 3h9iA1 LEU 166 HB2 0.06 0.12 0.19 -0.04 1.64 1.97 3h9iA1 LEU 166 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.53 3h9iA1 LEU 166 HG 0.20 0.03 -0.08 -0.04 1.64 1.75 3h9iA1 LEU 166 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 3h9iA1 LEU 166 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 3h9iA1 LEU 167 H -0.01 0.52 -0.19 -0.55 8.37 8.14 3h9iA1 LEU 167 HA -0.03 0.01 0.42 -0.75 4.35 4.00 3h9iA1 LEU 167 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.60 3h9iA1 LEU 167 HB3 -0.00 0.11 0.16 -0.04 1.64 1.86 3h9iA1 LEU 167 HG -0.01 0.23 0.10 -0.04 1.64 1.92 3h9iA1 LEU 167 HD13 -0.03 0.08 -1.37 -0.04 0.93 -0.43 3h9iA1 LEU 167 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 3h9iA1 LEU 168 H -0.09 0.49 -0.24 -0.55 8.37 7.99 3h9iA1 LEU 168 HA -0.06 -0.02 0.25 -0.75 4.35 3.77 3h9iA1 LEU 168 HB2 -0.11 0.16 0.15 -0.04 1.64 1.81 3h9iA1 LEU 168 HB3 -0.12 -0.04 -0.15 -0.04 1.64 1.28 3h9iA1 LEU 168 HG -0.03 -0.07 -0.00 -0.04 1.64 1.49 3h9iA1 LEU 168 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3h9iA1 LEU 168 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.72 3h9iA1 ARG 169 H -0.25 0.35 -0.39 -0.55 8.46 7.62 3h9iA1 ARG 169 HA -0.13 -0.05 0.36 -0.75 4.34 3.76 3h9iA1 ARG 169 HB2 -0.25 0.15 0.15 -0.04 1.90 1.91 3h9iA1 ARG 169 HB3 -0.12 0.00 -0.06 -0.04 1.80 1.58 3h9iA1 ARG 169 HG2 -0.16 -0.06 0.01 -0.04 1.67 1.42 3h9iA1 ARG 169 HG3 -0.55 -0.01 -0.01 -0.04 1.67 1.05 3h9iA1 ARG 169 HD2 -0.18 -0.05 -0.03 -0.04 3.22 2.91 3h9iA1 ARG 169 HD3 -0.12 0.05 0.01 -0.04 3.22 3.11 3h9iA1 GLU 170 H -0.09 0.37 -0.10 -0.55 8.60 8.23 3h9iA1 GLU 170 HA -0.04 -0.02 0.46 -0.75 4.29 3.94 3h9iA1 GLU 170 HB2 -0.04 0.06 0.20 -0.04 2.09 2.27 3h9iA1 GLU 170 HB3 -0.02 -0.08 0.00 -0.04 1.99 1.85 3h9iA1 GLU 170 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 3h9iA1 GLU 170 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 3h9iA1 THR 171 H -0.05 0.41 -0.31 -0.55 8.28 7.78 3h9iA1 THR 171 HA -0.02 0.00 0.48 -0.75 4.39 4.10 3h9iA1 THR 171 HB -0.02 -0.09 0.15 -0.04 4.32 4.32 3h9iA1 THR 171 HG23 -0.03 0.13 0.01 -0.04 1.22 1.29 3h9iA1 GLY 172 H -0.02 0.19 0.20 -0.55 8.43 8.25 3h9iA1 GLY 172 HA2 -0.03 0.27 0.89 -0.51 4.01 4.63 3h9iA1 GLY 172 HA3 -0.02 -0.08 0.29 -0.51 4.01 3.69 3h9iA1 GLY 173 H -0.03 0.20 0.11 -0.55 8.43 8.17 3h9iA1 GLY 173 HA2 -0.02 0.14 0.91 -0.51 4.01 4.53 3h9iA1 GLY 173 HA3 -0.03 0.11 0.19 -0.51 4.01 3.76 3h9iA1 THR 174 H -0.01 0.16 0.14 -0.55 8.28 8.02 3h9iA1 THR 174 HA -0.00 0.09 0.45 -0.75 4.39 4.17 3h9iA1 THR 174 HB 0.00 0.07 0.15 -0.04 4.32 4.50 3h9iA1 THR 174 HG23 -0.00 0.05 0.13 -0.04 1.22 1.36 3h9iA1 ALA 175 H 0.00 0.17 0.30 -0.55 8.40 8.33 3h9iA1 ALA 175 HA 0.01 0.16 0.42 -0.75 4.34 4.17 3h9iA1 ALA 175 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 3h9iA1 THR 176 H 0.01 0.08 -0.06 -0.55 8.28 7.76 3h9iA1 THR 176 HA 0.01 0.12 0.38 -0.75 4.39 4.14 3h9iA1 THR 176 HB 0.01 0.07 0.05 -0.04 4.32 4.40 3h9iA1 THR 176 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 3h9iA1 GLN 177 H 0.01 -0.01 -0.47 -0.55 8.47 7.45 3h9iA1 GLN 177 HA 0.02 0.05 0.39 -0.75 4.36 4.06 3h9iA1 GLN 177 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 3h9iA1 GLN 177 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 3h9iA1 GLN 177 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 3h9iA1 GLN 177 HG3 0.02 0.06 -0.17 -0.04 2.39 2.26 3h9iA1 GLN 177 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 3h9iA1 GLN 177 HE22 0.01 -0.02 0.03 -0.04 7.69 7.68 3h9iA1 THR 178 H 0.03 0.51 -0.18 -0.55 8.28 8.08 3h9iA1 THR 178 HA 0.12 0.04 0.40 -0.75 4.39 4.20 3h9iA1 THR 178 HB -0.04 0.04 0.01 -0.04 4.32 4.29 3h9iA1 THR 178 HG23 0.02 0.23 0.14 -0.04 1.22 1.58 3h9iA1 GLU 179 H 0.05 0.53 -0.22 -0.55 8.60 8.42 3h9iA1 GLU 179 HA 0.04 0.03 0.40 -0.75 4.29 4.01 3h9iA1 GLU 179 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 3h9iA1 GLU 179 HB3 0.02 0.13 0.19 -0.04 1.99 2.28 3h9iA1 GLU 179 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 3h9iA1 GLU 179 HG3 -0.00 -0.01 -0.25 -0.04 2.34 2.03 3h9iA1 GLY 180 H 0.03 0.49 -0.19 -0.55 8.43 8.21 3h9iA1 GLY 180 HA2 -0.00 -0.00 0.42 -0.51 4.01 3.91 3h9iA1 GLY 180 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 3h9iA1 ILE 181 H 0.06 0.54 -0.20 -0.55 8.25 8.09 3h9iA1 ILE 181 HA 0.02 0.01 0.38 -0.75 4.18 3.84 3h9iA1 ILE 181 HB 0.09 -0.04 0.02 -0.04 1.89 1.92 3h9iA1 ILE 181 HG12 0.33 -0.14 0.18 -0.04 1.49 1.83 3h9iA1 ILE 181 HG13 0.16 0.66 0.32 -0.04 1.21 2.31 3h9iA1 ILE 181 HG23 0.07 0.09 0.04 -0.04 0.93 1.08 3h9iA1 ILE 181 HD13 0.15 -0.05 -0.17 -0.04 0.88 0.77 3h9iA1 LEU 182 H 0.00 0.51 -0.22 -0.55 8.37 8.11 3h9iA1 LEU 182 HA -0.18 0.01 0.40 -0.75 4.35 3.83 3h9iA1 LEU 182 HB2 -0.07 0.14 0.21 -0.04 1.64 1.88 3h9iA1 LEU 182 HB3 -0.12 -0.06 -0.03 -0.04 1.64 1.38 3h9iA1 LEU 182 HG -0.38 -0.06 0.03 -0.04 1.64 1.18 3h9iA1 LEU 182 HD13 -0.70 0.00 -0.04 -0.04 0.93 0.15 3h9iA1 LEU 182 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 3h9iA1 GLU 183 H -0.04 0.57 -0.15 -0.55 8.60 8.43 3h9iA1 GLU 183 HA -0.06 -0.03 0.41 -0.75 4.29 3.85 3h9iA1 GLU 183 HB2 -0.02 0.12 0.18 -0.04 2.09 2.32 3h9iA1 GLU 183 HB3 -0.03 0.09 0.08 -0.04 1.99 2.10 3h9iA1 GLU 183 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 3h9iA1 GLU 183 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 3h9iA1 ARG 184 H -0.03 0.60 -0.21 -0.55 8.46 8.27 3h9iA1 ARG 184 HA -0.04 -0.00 0.37 -0.75 4.34 3.91 3h9iA1 ARG 184 HB2 -0.02 0.16 0.15 -0.04 1.90 2.15 3h9iA1 ARG 184 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.78 3h9iA1 ARG 184 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 3h9iA1 ARG 184 HG3 -0.01 0.25 0.08 -0.04 1.67 1.95 3h9iA1 ARG 184 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 3h9iA1 ARG 184 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 3h9iA1 LEU 185 H -0.10 0.27 -1.05 -0.55 8.37 6.94 3h9iA1 LEU 185 HA -0.18 0.11 0.78 -0.75 4.35 4.31 3h9iA1 LEU 185 HB2 -0.15 0.12 0.09 -0.04 1.64 1.65 3h9iA1 LEU 185 HB3 -0.22 -0.01 0.15 -0.04 1.64 1.51 3h9iA1 LEU 185 HG -0.47 -0.12 -0.07 -0.04 1.64 0.94 3h9iA1 LEU 185 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 3h9iA1 LEU 185 HD23 -0.18 -0.00 -0.05 -0.04 0.89 0.61 3h9iA1 ARG 186 H -0.18 0.58 0.21 -0.55 8.46 8.51 3h9iA1 ARG 186 HA -0.24 0.05 0.38 -0.75 4.34 3.78 3h9iA1 ARG 186 HB2 -0.11 0.04 0.14 -0.04 1.90 1.94 3h9iA1 ARG 186 HB3 -0.11 0.00 -0.01 -0.04 1.80 1.64 3h9iA1 ARG 186 HG2 -0.13 -0.04 0.03 -0.04 1.67 1.49 3h9iA1 ARG 186 HG3 -0.13 0.12 0.07 -0.04 1.67 1.68 3h9iA1 ARG 186 HD2 -0.07 0.01 -0.01 -0.04 3.22 3.10 3h9iA1 ARG 186 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.08 3h9iA1 LEU 187 H -0.11 0.35 -0.36 -0.55 8.37 7.70 3h9iA1 LEU 187 HA -0.07 0.09 0.45 -0.75 4.35 4.06 3h9iA1 LEU 187 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 3h9iA1 LEU 187 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.52 3h9iA1 LEU 187 HG -0.05 0.31 0.01 -0.04 1.64 1.86 3h9iA1 LEU 187 HD13 -0.04 -0.06 -0.18 -0.04 0.93 0.61 3h9iA1 LEU 187 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.74 3h9iA1 ALA 188 H -0.16 0.51 -0.17 -0.55 8.40 8.04 3h9iA1 ALA 188 HA 0.02 -0.00 0.52 -0.75 4.34 4.13 3h9iA1 ALA 188 HB3 -0.06 -0.01 0.16 -0.04 1.41 1.46 3h9iA1 GLY 189 H -0.37 0.00 -0.12 -0.55 8.43 7.39 3h9iA1 GLY 189 HA2 -0.04 0.07 0.05 -0.51 4.01 3.58 3h9iA1 GLY 189 HA3 0.24 0.06 0.57 -0.51 4.01 4.38 3h9iA1 MET 190 H -0.80 0.00 0.02 -0.55 8.47 7.14 3h9iA1 MET 190 HA -1.30 0.06 0.27 -0.75 4.52 2.80 3h9iA1 MET 190 HB2 -0.58 -0.05 -0.18 -0.04 2.15 1.30 3h9iA1 MET 190 HB3 -0.36 0.03 -0.15 -0.04 2.03 1.50 3h9iA1 MET 190 HG2 -1.21 0.03 -0.06 -0.04 2.63 1.34 3h9iA1 MET 190 HG3 -0.83 -0.03 -0.08 -0.04 2.56 1.58 3h9iA1 MET 190 HE3 0.06 0.04 -0.30 -0.04 2.10 1.86 3h9iA1 PRO 191 HA -0.07 0.13 0.46 -0.51 4.44 4.46 3h9iA1 PRO 191 HB2 0.02 -0.26 0.07 -0.04 2.28 2.07 3h9iA1 PRO 191 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 3h9iA1 PRO 191 HG2 -0.03 -0.05 0.09 -0.04 2.03 2.00 3h9iA1 PRO 191 HG3 -0.13 0.12 0.08 -0.04 2.03 2.06 3h9iA1 PRO 191 HD2 -0.19 -0.01 0.17 -0.04 3.68 3.61 3h9iA1 PRO 191 HD3 0.00 0.48 0.17 -0.04 3.65 4.27 3h9iA1 GLU 192 H -0.06 0.21 0.21 -0.55 8.60 8.41 3h9iA1 GLU 192 HA -0.08 0.11 0.42 -0.75 4.29 3.99 3h9iA1 GLU 192 HB2 -0.04 0.01 0.18 -0.04 2.09 2.20 3h9iA1 GLU 192 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 3h9iA1 GLU 192 HG2 -0.07 0.10 0.05 -0.04 2.34 2.39 3h9iA1 GLU 192 HG3 -0.05 0.03 0.04 -0.04 2.34 2.31 3h9iA1 ALA 193 H -0.01 0.14 -0.06 -0.55 8.40 7.93 3h9iA1 ALA 193 HA 0.00 0.10 0.43 -0.75 4.34 4.11 3h9iA1 ALA 193 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3h9iA1 ASP 194 H 0.05 0.10 -0.35 -0.55 8.40 7.65 3h9iA1 ASP 194 HA 0.09 0.06 0.39 -0.75 4.63 4.42 3h9iA1 ASP 194 HB2 0.14 0.19 0.09 -0.04 2.71 3.09 3h9iA1 ASP 194 HB3 0.29 -0.01 -0.06 -0.04 2.70 2.88 3h9iA1 ILE 195 H -0.03 0.42 -0.22 -0.55 8.25 7.87 3h9iA1 ILE 195 HA -0.06 0.03 0.36 -0.75 4.18 3.76 3h9iA1 ILE 195 HB -0.09 0.08 0.13 -0.04 1.89 1.97 3h9iA1 ILE 195 HG12 -0.17 -0.02 0.02 -0.04 1.49 1.28 3h9iA1 ILE 195 HG13 -0.19 0.03 -0.06 -0.04 1.21 0.95 3h9iA1 ILE 195 HG23 -0.11 -0.00 -0.23 -0.04 0.93 0.54 3h9iA1 ILE 195 HD13 -0.19 -0.01 0.01 -0.04 0.88 0.64 3h9iA1 ARG 196 H -0.02 0.55 -0.18 -0.55 8.46 8.25 3h9iA1 ARG 196 HA -0.02 0.01 0.42 -0.75 4.34 3.99 3h9iA1 ARG 196 HB2 -0.00 0.12 0.16 -0.04 1.90 2.14 3h9iA1 ARG 196 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.75 3h9iA1 ARG 196 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 3h9iA1 ARG 196 HG3 -0.02 0.25 0.04 -0.04 1.67 1.90 3h9iA1 ARG 196 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 3h9iA1 ARG 196 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 3h9iA1 ARG 197 H 0.01 0.53 -0.16 -0.55 8.46 8.29 3h9iA1 ARG 197 HA 0.02 0.01 0.41 -0.75 4.34 4.02 3h9iA1 ARG 197 HB2 0.03 0.09 0.14 -0.04 1.90 2.12 3h9iA1 ARG 197 HB3 0.03 0.07 0.07 -0.04 1.80 1.93 3h9iA1 ARG 197 HG2 0.02 -0.03 0.00 -0.04 1.67 1.63 3h9iA1 ARG 197 HG3 0.02 -0.02 0.03 -0.04 1.67 1.67 3h9iA1 ARG 197 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 3h9iA1 ARG 197 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h9iA1 LEU 198 H 0.01 0.50 -0.22 -0.55 8.37 8.12 3h9iA1 LEU 198 HA 0.03 0.03 0.34 -0.75 4.35 4.00 3h9iA1 LEU 198 HB2 0.02 -0.05 0.10 -0.04 1.64 1.68 3h9iA1 LEU 198 HB3 -0.03 0.17 0.21 -0.04 1.64 1.95 3h9iA1 LEU 198 HG 0.05 0.03 -0.63 -0.04 1.64 1.04 3h9iA1 LEU 198 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.80 3h9iA1 LEU 198 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.62 3h9iA1 ILE 199 H -0.00 0.47 -0.15 -0.55 8.25 8.02 3h9iA1 ILE 199 HA 0.12 0.03 0.47 -0.75 4.18 4.05 3h9iA1 ILE 199 HB 0.08 -0.04 0.05 -0.04 1.89 1.93 3h9iA1 ILE 199 HG12 0.00 0.29 0.28 -0.04 1.49 2.02 3h9iA1 ILE 199 HG13 0.02 0.03 -0.14 -0.04 1.21 1.09 3h9iA1 ILE 199 HG23 -0.04 0.06 0.03 -0.04 0.93 0.94 3h9iA1 ILE 199 HD13 0.01 -0.04 0.00 -0.04 0.88 0.81 3h9iA1 ALA 200 H 0.02 0.51 -0.14 -0.55 8.40 8.25 3h9iA1 ALA 200 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3h9iA1 ALA 200 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 3h9iA1 THR 201 H 0.03 0.54 -0.14 -0.55 8.28 8.16 3h9iA1 THR 201 HA 0.02 0.21 0.97 -0.75 4.39 4.84 3h9iA1 THR 201 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 3h9iA1 THR 201 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.09 3h9iA1 GLN 202 H 0.05 0.42 -0.19 -0.55 8.47 8.20 3h9iA1 GLN 202 HA 0.09 0.02 0.31 -0.75 4.36 4.03 3h9iA1 GLN 202 HB2 0.04 0.04 -0.17 -0.04 2.15 2.01 3h9iA1 GLN 202 HB3 0.03 0.03 -0.10 -0.04 2.02 1.94 3h9iA1 GLN 202 HG2 0.04 -0.07 0.08 -0.04 2.40 2.41 3h9iA1 GLN 202 HG3 0.04 0.00 0.04 -0.04 2.39 2.43 3h9iA1 GLN 202 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 3h9iA1 GLN 202 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 3h9iA1 LYS 203 H 0.04 0.10 -0.40 -0.55 8.42 7.60 3h9iA1 LYS 203 HA 0.03 0.12 0.89 -0.75 4.32 4.60 3h9iA1 LYS 203 HB2 0.02 -0.07 -0.07 -0.04 1.87 1.71 3h9iA1 LYS 203 HB3 0.01 0.03 -0.14 -0.04 1.79 1.65 3h9iA1 LYS 203 HG2 0.01 0.10 0.00 -0.04 1.46 1.54 3h9iA1 LYS 203 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.37 3h9iA1 LYS 203 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 3h9iA1 LYS 203 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 3h9iA1 LYS 203 HE2 0.01 0.21 -0.08 -0.04 2.99 3.08 3h9iA1 LYS 203 HE3 0.01 -0.04 0.07 -0.04 2.99 2.98 3h9iA1 ILE 204 H 0.03 0.12 0.07 -0.55 8.25 7.92 3h9iA1 ILE 204 HA 0.06 -0.00 0.25 -0.75 4.18 3.73 3h9iA1 ILE 204 HB 0.02 -0.04 0.04 -0.04 1.89 1.88 3h9iA1 ILE 204 HG12 0.05 0.03 0.01 -0.04 1.49 1.54 3h9iA1 ILE 204 HG13 0.03 -0.01 0.01 -0.04 1.21 1.21 3h9iA1 ILE 204 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 3h9iA1 ILE 204 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3h9iA1 GLN 205 H 0.06 0.06 0.19 -0.55 8.47 8.24 3h9iA1 GLN 205 HA -0.01 0.09 0.56 -0.75 4.36 4.25 3h9iA1 GLN 205 HB2 0.10 -0.04 0.12 -0.04 2.15 2.28 3h9iA1 GLN 205 HB3 0.14 -0.04 -0.07 -0.04 2.02 2.00 3h9iA1 GLN 205 HG2 0.04 0.04 0.03 -0.04 2.40 2.47 3h9iA1 GLN 205 HG3 0.08 0.10 -0.01 -0.04 2.39 2.52 3h9iA1 GLN 205 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 3h9iA1 GLN 205 HE22 0.02 0.05 -0.20 -0.04 7.69 7.52 3h9iA1 THR 206 H -0.17 0.07 0.18 -0.55 8.28 7.80 3h9iA1 THR 206 HA -0.09 0.22 0.91 -0.75 4.39 4.68 3h9iA1 THR 206 HB -0.04 0.05 -0.36 -0.04 4.32 3.94 3h9iA1 THR 206 HG23 -0.09 0.00 -0.21 -0.04 1.22 0.88 3h9iA1 ARG 207 H -0.39 0.14 0.23 -0.55 8.46 7.89 3h9iA1 ARG 207 HA -0.41 0.26 0.98 -0.75 4.34 4.42 3h9iA1 ARG 207 HB2 -0.11 0.03 -0.12 -0.04 1.90 1.66 3h9iA1 ARG 207 HB3 -0.14 -0.03 -0.02 -0.04 1.80 1.57 3h9iA1 ARG 207 HG2 -0.04 -0.01 -0.52 -0.04 1.67 1.05 3h9iA1 ARG 207 HG3 -0.00 0.04 -0.23 -0.04 1.67 1.44 3h9iA1 ARG 207 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 3h9iA1 ARG 207 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.02 3h9iA1 PHE 208 H 0.05 0.51 0.21 -0.55 8.34 8.55 3h9iA1 PHE 208 HA 0.06 0.10 0.69 -0.75 4.62 4.72 3h9iA1 PHE 208 HB2 0.06 0.03 -0.17 -0.04 3.15 3.03 3h9iA1 PHE 208 HB3 0.08 0.03 0.04 -0.04 3.06 3.16 3h9iA1 PHE 208 HD2 0.07 0.18 0.01 -0.04 7.28 7.50 3h9iA1 PHE 208 HE2 0.07 -0.04 -0.13 -0.04 7.38 7.24 3h9iA1 PHE 208 HZ 0.63 -0.02 -0.20 -0.04 7.32 7.68 3h9iA1 THR 209 H 0.18 0.32 0.19 -0.55 8.28 8.42 3h9iA1 THR 209 HA 0.15 0.08 0.63 -0.75 4.39 4.50 3h9iA1 THR 209 HB 0.17 -0.03 -0.09 -0.04 4.32 4.32 3h9iA1 THR 209 HG23 0.11 -0.01 -0.04 -0.04 1.22 1.23 3h9iA1 LEU 210 H 0.06 0.72 0.36 -0.55 8.37 8.96 3h9iA1 LEU 210 HA 0.02 0.07 0.95 -0.75 4.35 4.64 3h9iA1 LEU 210 HB2 -0.01 0.05 -0.00 -0.04 1.64 1.64 3h9iA1 LEU 210 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.48 3h9iA1 LEU 210 HG 0.04 -0.02 -0.02 -0.04 1.64 1.61 3h9iA1 LEU 210 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 3h9iA1 LEU 210 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 3h9iA1 LYS 211 H -0.03 0.04 0.12 -0.55 8.42 7.99 3h9iA1 LYS 211 HA -0.13 0.52 0.76 -0.75 4.32 4.73 3h9iA1 LYS 211 HB2 -0.06 -0.05 -0.10 -0.04 1.87 1.62 3h9iA1 LYS 211 HB3 -0.09 0.02 -0.42 -0.04 1.79 1.27 3h9iA1 LYS 211 HG2 -0.08 0.11 -0.25 -0.04 1.46 1.19 3h9iA1 LYS 211 HG3 -0.05 -0.13 -0.11 -0.04 1.46 1.13 3h9iA1 LYS 211 HD2 -0.02 -0.08 -0.00 -0.04 1.69 1.55 3h9iA1 LYS 211 HD3 -0.04 0.06 -0.06 -0.04 1.68 1.60 3h9iA1 LYS 211 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3h9iA1 LYS 211 HE3 -0.00 -0.08 -0.00 -0.04 2.99 2.87 3h9iA1 ALA 212 H -0.12 0.29 0.23 -0.55 8.40 8.26 3h9iA1 ALA 212 HA -0.09 0.15 0.54 -0.75 4.34 4.19 3h9iA1 ALA 212 HB3 -0.13 -0.04 -0.07 -0.04 1.41 1.13 3h9iA1 PRO 213 HA -0.06 0.11 0.19 -0.51 4.44 4.17 3h9iA1 PRO 213 HB2 -0.09 -0.08 0.05 -0.04 2.28 2.12 3h9iA1 PRO 213 HB3 -0.07 0.04 0.03 -0.04 2.02 1.98 3h9iA1 PRO 213 HG2 -0.10 0.00 -0.07 -0.04 2.03 1.83 3h9iA1 PRO 213 HG3 -0.07 0.11 0.04 -0.04 2.03 2.07 3h9iA1 PRO 213 HD2 -0.10 0.05 -0.01 -0.04 3.68 3.58 3h9iA1 PRO 213 HD3 -0.08 0.19 0.16 -0.04 3.65 3.88 3h9iA1 ILE 214 H -0.08 0.05 -0.15 -0.55 8.25 7.52 3h9iA1 ILE 214 HA -0.05 0.19 0.65 -0.75 4.18 4.21 3h9iA1 ILE 214 HB -0.06 0.02 0.14 -0.04 1.89 1.95 3h9iA1 ILE 214 HG12 -0.08 -0.15 -0.72 -0.04 1.49 0.50 3h9iA1 ILE 214 HG13 -0.06 -0.17 -0.88 -0.04 1.21 0.06 3h9iA1 ILE 214 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 3h9iA1 ILE 214 HD13 -0.08 -0.08 -0.08 -0.04 0.88 0.60 3h9iA1 ASP 215 H -0.05 0.37 0.25 -0.55 8.40 8.43 3h9iA1 ASP 215 HA -0.04 0.02 0.89 -0.75 4.63 4.74 3h9iA1 ASP 215 HB2 -0.03 -0.01 0.25 -0.04 2.71 2.87 3h9iA1 ASP 215 HB3 -0.03 0.07 0.12 -0.04 2.70 2.83 3h9iA1 GLY 216 H -0.06 0.99 0.42 -0.55 8.43 9.24 3h9iA1 GLY 216 HA2 -0.06 0.04 0.58 -0.51 4.01 4.07 3h9iA1 GLY 216 HA3 -0.08 0.05 0.38 -0.51 4.01 3.85 3h9iA1 VAL 217 H -0.11 0.77 0.48 -0.55 8.24 8.83 3h9iA1 VAL 217 HA -0.05 0.35 0.90 -0.75 4.13 4.57 3h9iA1 VAL 217 HB -0.14 -0.03 0.02 -0.04 2.12 1.93 3h9iA1 VAL 217 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 3h9iA1 VAL 217 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 3h9iA1 ILE 218 H -0.04 0.14 0.19 -0.55 8.25 7.98 3h9iA1 ILE 218 HA -0.08 0.14 1.13 -0.75 4.18 4.61 3h9iA1 ILE 218 HB 0.00 -0.12 -0.04 -0.04 1.89 1.69 3h9iA1 ILE 218 HG12 -0.29 0.04 -0.12 -0.04 1.49 1.07 3h9iA1 ILE 218 HG13 -0.16 0.01 -0.25 -0.04 1.21 0.77 3h9iA1 ILE 218 HG23 0.04 -0.02 -0.34 -0.04 0.93 0.57 3h9iA1 ILE 218 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 3h9iA1 THR 219 H -0.04 0.42 0.14 -0.55 8.28 8.25 3h9iA1 THR 219 HA -0.01 0.08 0.68 -0.75 4.39 4.39 3h9iA1 THR 219 HB -0.02 -0.01 0.06 -0.04 4.32 4.32 3h9iA1 THR 219 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.86 3h9iA1 ALA 220 H 0.04 0.14 0.06 -0.55 8.40 8.09 3h9iA1 ALA 220 HA 0.06 -0.13 0.54 -0.75 4.34 4.05 3h9iA1 ALA 220 HB3 0.03 0.12 0.12 -0.04 1.41 1.64 3h9iA1 PHE 221 H 0.09 -0.09 0.21 -0.55 8.34 8.00 3h9iA1 PHE 221 HA -0.00 0.19 0.29 -0.75 4.62 4.35 3h9iA1 PHE 221 HB2 -0.01 0.29 0.14 -0.04 3.15 3.52 3h9iA1 PHE 221 HB3 -0.00 -0.17 -0.19 -0.04 3.06 2.66 3h9iA1 PHE 221 HD2 0.01 -0.12 -0.08 -0.04 7.28 7.05 3h9iA1 PHE 221 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 3h9iA1 PHE 221 HZ 0.07 0.19 0.06 -0.04 7.32 7.60 3h9iA1 ASP 222 H -0.04 -0.08 0.18 -0.55 8.40 7.91 3h9iA1 ASP 222 HA -0.25 0.18 0.42 -0.75 4.63 4.23 3h9iA1 ASP 222 HB2 -0.04 -0.08 0.15 -0.04 2.71 2.70 3h9iA1 ASP 222 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.67 3h9iA1 LEU 223 H -0.12 0.05 -0.04 -0.55 8.37 7.71 3h9iA1 LEU 223 HA -0.08 -0.02 0.39 -0.75 4.35 3.88 3h9iA1 LEU 223 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 3h9iA1 LEU 223 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 3h9iA1 LEU 223 HG -0.04 -0.07 0.09 -0.04 1.64 1.57 3h9iA1 LEU 223 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3h9iA1 LEU 223 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 3h9iA1 ARG 224 H -0.06 0.18 0.22 -0.55 8.46 8.25 3h9iA1 ARG 224 HA -0.06 0.11 0.60 -0.75 4.34 4.24 3h9iA1 ARG 224 HB2 -0.07 0.03 0.15 -0.04 1.90 1.97 3h9iA1 ARG 224 HB3 -0.11 0.19 -0.16 -0.04 1.80 1.68 3h9iA1 ARG 224 HG2 -0.03 0.03 -0.37 -0.04 1.67 1.25 3h9iA1 ARG 224 HG3 -0.04 -0.03 0.00 -0.04 1.67 1.56 3h9iA1 ARG 224 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.08 3h9iA1 ARG 224 HD3 -0.06 0.11 -0.02 -0.04 3.22 3.21 3h9iA1 ALA 225 H -0.02 0.14 0.03 -0.55 8.40 8.01 3h9iA1 ALA 225 HA -0.00 -0.03 0.32 -0.75 4.34 3.87 3h9iA1 ALA 225 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 3h9iA1 GLY 226 H 0.03 -0.01 -0.20 -0.55 8.43 7.71 3h9iA1 GLY 226 HA2 0.09 0.23 0.59 -0.51 4.01 4.41 3h9iA1 GLY 226 HA3 0.05 -0.00 0.44 -0.51 4.01 3.99 3h9iA1 MET 227 H 0.05 0.05 0.06 -0.55 8.47 8.08 3h9iA1 MET 227 HA 0.07 0.17 0.89 -0.75 4.52 4.89 3h9iA1 MET 227 HB2 -0.02 0.09 -0.09 -0.04 2.15 2.10 3h9iA1 MET 227 HB3 -0.00 -0.02 0.11 -0.04 2.03 2.07 3h9iA1 MET 227 HG2 0.00 0.07 -0.11 -0.04 2.63 2.56 3h9iA1 MET 227 HG3 0.01 -0.21 -0.29 -0.04 2.56 2.03 3h9iA1 MET 227 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 3h9iA1 ASN 228 H -0.05 0.09 0.16 -0.55 8.53 8.19 3h9iA1 ASN 228 HA -0.49 0.10 0.38 -0.75 4.76 4.00 3h9iA1 ASN 228 HB2 -0.12 -0.03 0.04 -0.04 2.88 2.73 3h9iA1 ASN 228 HB3 -0.27 0.04 0.02 -0.04 2.79 2.54 3h9iA1 ASN 228 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 3h9iA1 ASN 228 HD22 -0.12 0.00 -0.01 -0.04 7.74 7.57 3h9iA1 ILE 229 H -0.26 0.25 0.32 -0.55 8.25 8.01 3h9iA1 ILE 229 HA -0.08 0.10 0.69 -0.75 4.18 4.14 3h9iA1 ILE 229 HB -0.12 -0.18 0.11 -0.04 1.89 1.66 3h9iA1 ILE 229 HG12 -0.04 -0.03 -0.21 -0.04 1.49 1.16 3h9iA1 ILE 229 HG13 -0.04 -0.04 -0.13 -0.04 1.21 0.96 3h9iA1 ILE 229 HG23 -0.05 0.05 -0.05 -0.04 0.93 0.84 3h9iA1 ILE 229 HD13 -0.08 0.30 -0.86 -0.04 0.88 0.20 3h9iA1 ALA 230 H -0.06 0.12 0.07 -0.55 8.40 7.98 3h9iA1 ALA 230 HA -0.09 0.17 1.00 -0.75 4.34 4.66 3h9iA1 ALA 230 HB3 -0.05 -0.04 -0.02 -0.04 1.41 1.26 3h9iA1 LYS 231 H -0.03 0.04 0.06 -0.55 8.42 7.94 3h9iA1 LYS 231 HA -0.00 -0.01 0.34 -0.75 4.32 3.90 3h9iA1 LYS 231 HB2 -0.00 0.06 0.09 -0.04 1.87 1.97 3h9iA1 LYS 231 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 3h9iA1 LYS 231 HG2 -0.02 0.03 -0.52 -0.04 1.46 0.91 3h9iA1 LYS 231 HG3 -0.00 0.09 0.08 -0.04 1.46 1.58 3h9iA1 LYS 231 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 3h9iA1 LYS 231 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3h9iA1 LYS 231 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 3h9iA1 LYS 231 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 3h9iA1 ASP 232 H -0.01 0.13 -0.04 -0.55 8.40 7.94 3h9iA1 ASP 232 HA -0.00 0.59 0.74 -0.75 4.63 5.20 3h9iA1 ASP 232 HB2 0.00 -0.08 0.19 -0.04 2.71 2.77 3h9iA1 ASP 232 HB3 0.00 -0.01 0.01 -0.04 2.70 2.65 3h9iA1 ASN 233 H -0.02 0.27 0.19 -0.55 8.53 8.43 3h9iA1 ASN 233 HA -0.01 0.21 1.03 -0.75 4.76 5.24 3h9iA1 ASN 233 HB2 -0.03 -0.00 0.08 -0.04 2.88 2.89 3h9iA1 ASN 233 HB3 -0.02 0.11 -0.06 -0.04 2.79 2.78 3h9iA1 ASN 233 HD21 -0.04 0.06 -0.04 -0.04 7.03 6.98 3h9iA1 ASN 233 HD22 -0.04 0.04 0.09 -0.04 7.74 7.79 3h9iA1 VAL 234 H 0.00 0.18 0.12 -0.55 8.24 8.00 3h9iA1 VAL 234 HA 0.01 0.25 1.16 -0.75 4.13 4.80 3h9iA1 VAL 234 HB 0.02 0.02 -0.06 -0.04 2.12 2.06 3h9iA1 VAL 234 HG13 0.01 -0.00 0.06 -0.04 0.97 1.00 3h9iA1 VAL 234 HG23 0.03 0.05 -0.34 -0.04 0.95 0.65 3h9iA1 VAL 235 H 0.02 0.43 0.29 -0.55 8.24 8.43 3h9iA1 VAL 235 HA 0.05 0.02 0.34 -0.75 4.13 3.79 3h9iA1 VAL 235 HB 0.12 0.02 -0.08 -0.04 2.12 2.14 3h9iA1 VAL 235 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 3h9iA1 VAL 235 HG23 0.02 -0.08 0.02 -0.04 0.95 0.87 3h9iA1 ALA 236 H 0.04 0.49 0.29 -0.55 8.40 8.67 3h9iA1 ALA 236 HA 0.06 -0.03 0.16 -0.75 4.34 3.77 3h9iA1 ALA 236 HB3 0.16 0.20 0.09 -0.04 1.41 1.82 3h9iA1 LYS 237 H 0.04 0.47 0.31 -0.55 8.42 8.69 3h9iA1 LYS 237 HA -0.03 0.13 1.11 -0.75 4.32 4.77 3h9iA1 LYS 237 HB2 0.08 0.03 0.03 -0.04 1.87 1.96 3h9iA1 LYS 237 HB3 0.07 -0.06 -0.07 -0.04 1.79 1.69 3h9iA1 LYS 237 HG2 0.04 -0.09 0.00 -0.04 1.46 1.38 3h9iA1 LYS 237 HG3 0.02 0.18 0.09 -0.04 1.46 1.70 3h9iA1 LYS 237 HD2 0.11 -0.03 -0.09 -0.04 1.69 1.64 3h9iA1 LYS 237 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 3h9iA1 LYS 237 HE2 0.05 -0.03 -0.17 -0.04 2.99 2.80 3h9iA1 LYS 237 HE3 0.36 0.03 -0.14 -0.04 2.99 3.20 3h9iA1 ILE 238 H -0.07 0.58 0.44 -0.55 8.25 8.65 3h9iA1 ILE 238 HA -0.09 0.10 1.22 -0.75 4.18 4.66 3h9iA1 ILE 238 HB -0.11 -0.10 0.11 -0.04 1.89 1.75 3h9iA1 ILE 238 HG12 -0.14 0.06 -0.20 -0.04 1.49 1.17 3h9iA1 ILE 238 HG13 -0.13 -0.04 -0.23 -0.04 1.21 0.77 3h9iA1 ILE 238 HG23 -0.10 0.11 -0.16 -0.04 0.93 0.73 3h9iA1 ILE 238 HD13 -0.13 -0.03 -0.31 -0.04 0.88 0.38 3h9iA1 GLN 239 H -0.16 0.72 0.30 -0.55 8.47 8.79 3h9iA1 GLN 239 HA -0.20 0.10 0.75 -0.75 4.36 4.25 3h9iA1 GLN 239 HB2 -0.45 -0.03 -0.08 -0.04 2.15 1.55 3h9iA1 GLN 239 HB3 -0.94 0.07 -0.01 -0.04 2.02 1.10 3h9iA1 GLN 239 HG2 -0.20 -0.01 -0.17 -0.04 2.40 1.98 3h9iA1 GLN 239 HG3 -0.45 -0.02 -0.07 -0.04 2.39 1.81 3h9iA1 GLN 239 HE21 -0.23 0.09 -0.34 -0.04 6.97 6.45 3h9iA1 GLN 239 HE22 -0.19 -0.02 -0.16 -0.04 7.69 7.27 3h9iA1 GLY 240 H -0.18 0.23 0.23 -0.55 8.43 8.16 3h9iA1 GLY 240 HA2 -0.08 0.15 1.06 -0.51 4.01 4.63 3h9iA1 GLY 240 HA3 -0.06 0.11 0.43 -0.51 4.01 3.98 3h9iA1 MET 241 H -0.01 0.13 0.16 -0.55 8.47 8.20 3h9iA1 MET 241 HA 0.06 0.30 1.11 -0.75 4.52 5.24 3h9iA1 MET 241 HB2 0.03 -0.00 0.07 -0.04 2.15 2.21 3h9iA1 MET 241 HB3 0.06 0.08 0.16 -0.04 2.03 2.29 3h9iA1 MET 241 HG2 0.23 0.03 -0.11 -0.04 2.63 2.75 3h9iA1 MET 241 HG3 0.06 -0.12 -0.38 -0.04 2.56 2.09 3h9iA1 MET 241 HE3 0.15 0.01 -0.05 -0.04 2.10 2.17 3h9iA1 ASP 242 H 0.02 -0.00 0.01 -0.55 8.40 7.88 3h9iA1 ASP 242 HA 0.04 0.23 0.37 -0.75 4.63 4.51 3h9iA1 ASP 242 HB2 0.02 -0.05 0.13 -0.04 2.71 2.77 3h9iA1 ASP 242 HB3 0.04 -0.00 0.05 -0.04 2.70 2.75 3h9iA1 PRO 243 HA 0.12 0.32 0.86 -0.51 4.44 5.23 3h9iA1 PRO 243 HB2 0.16 -0.06 -0.12 -0.04 2.28 2.21 3h9iA1 PRO 243 HB3 0.22 0.03 -0.01 -0.04 2.02 2.22 3h9iA1 PRO 243 HG2 0.11 -0.01 -0.05 -0.04 2.03 2.05 3h9iA1 PRO 243 HG3 0.11 0.05 -0.14 -0.04 2.03 2.02 3h9iA1 PRO 243 HD2 0.01 0.10 0.08 -0.04 3.68 3.83 3h9iA1 PRO 243 HD3 0.05 0.03 0.10 -0.04 3.65 3.79 3h9iA1 VAL 244 H 0.17 0.54 0.34 -0.55 8.24 8.75 3h9iA1 VAL 244 HA 0.02 0.18 0.71 -0.75 4.13 4.29 3h9iA1 VAL 244 HB 0.08 -0.11 -0.08 -0.04 2.12 1.96 3h9iA1 VAL 244 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 3h9iA1 VAL 244 HG23 0.04 0.01 -0.28 -0.04 0.95 0.67 3h9iA1 TRP 245 H 0.17 0.77 0.32 -0.55 7.97 8.68 3h9iA1 TRP 245 HA 0.02 0.31 1.30 -0.75 4.62 5.50 3h9iA1 TRP 245 HB2 0.01 0.12 0.04 -0.04 3.23 3.36 3h9iA1 TRP 245 HB3 0.01 -0.02 -0.08 -0.04 3.23 3.10 3h9iA1 TRP 245 HD1 0.05 0.11 -0.32 -0.04 7.22 7.02 3h9iA1 TRP 245 HE1 0.10 0.01 -0.15 -0.04 10.20 10.13 3h9iA1 TRP 245 HE3 -0.00 0.05 -0.13 -0.04 7.59 7.48 3h9iA1 TRP 245 HZ2 0.33 0.03 -0.10 -0.04 7.44 7.66 3h9iA1 TRP 245 HZ3 -0.04 0.05 -0.02 -0.04 7.13 7.08 3h9iA1 TRP 245 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 3h9iA1 VAL 246 H 0.09 0.45 0.29 -0.55 8.24 8.52 3h9iA1 VAL 246 HA 0.04 0.43 1.37 -0.75 4.13 5.22 3h9iA1 VAL 246 HB -0.02 0.08 -0.07 -0.04 2.12 2.07 3h9iA1 VAL 246 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.73 3h9iA1 VAL 246 HG23 -0.04 -0.03 -0.15 -0.04 0.95 0.70 3h9iA1 THR 247 H -0.00 0.38 0.29 -0.55 8.28 8.40 3h9iA1 THR 247 HA -0.06 0.43 1.96 -0.75 4.39 5.98 3h9iA1 THR 247 HB -0.00 -0.09 0.16 -0.04 4.32 4.36 3h9iA1 THR 247 HG23 -0.04 0.17 -0.14 -0.04 1.22 1.16 3h9iA1 ALA 248 H -0.09 0.22 0.17 -0.55 8.40 8.15 3h9iA1 ALA 248 HA -0.04 0.33 0.64 -0.75 4.34 4.51 3h9iA1 ALA 248 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.19 3h9iA1 ALA 249 H -0.03 0.24 0.22 -0.55 8.40 8.28 3h9iA1 ALA 249 HA -0.09 0.13 0.96 -0.75 4.34 4.58 3h9iA1 ALA 249 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3h9iA1 ILE 250 H -0.14 0.37 0.10 -0.55 8.25 8.02 3h9iA1 ILE 250 HA -0.49 0.22 0.92 -0.75 4.18 4.08 3h9iA1 ILE 250 HB -0.15 -0.06 -0.13 -0.04 1.89 1.51 3h9iA1 ILE 250 HG12 -0.26 -0.09 -0.37 -0.04 1.49 0.73 3h9iA1 ILE 250 HG13 -0.21 0.03 -0.22 -0.04 1.21 0.77 3h9iA1 ILE 250 HG23 -0.27 0.03 -0.09 -0.04 0.93 0.57 3h9iA1 ILE 250 HD13 -0.78 0.06 -0.32 -0.04 0.88 -0.20 3h9iA1 PRO 251 HA 0.02 0.31 0.69 -0.51 4.44 4.95 3h9iA1 PRO 251 HB2 0.04 -0.23 0.08 -0.04 2.28 2.13 3h9iA1 PRO 251 HB3 0.06 0.09 0.18 -0.04 2.02 2.31 3h9iA1 PRO 251 HG2 0.13 0.07 0.09 -0.04 2.03 2.28 3h9iA1 PRO 251 HG3 0.11 0.11 0.05 -0.04 2.03 2.26 3h9iA1 PRO 251 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 3h9iA1 PRO 251 HD3 -0.01 0.26 0.20 -0.04 3.65 4.05 3h9iA1 GLU 252 H 0.04 0.37 0.25 -0.55 8.60 8.71 3h9iA1 GLU 252 HA 0.05 0.10 0.41 -0.75 4.29 4.11 3h9iA1 GLU 252 HB2 0.10 0.03 -0.03 -0.04 2.09 2.15 3h9iA1 GLU 252 HB3 0.06 0.06 0.02 -0.04 1.99 2.09 3h9iA1 GLU 252 HG2 0.05 0.14 0.23 -0.04 2.34 2.72 3h9iA1 GLU 252 HG3 0.08 -0.07 0.10 -0.04 2.34 2.41 3h9iA1 SER 253 H 0.09 0.12 -0.07 -0.55 8.46 8.06 3h9iA1 SER 253 HA 0.43 0.11 0.44 -0.75 4.49 4.72 3h9iA1 SER 253 HB2 0.06 0.09 -0.07 -0.04 3.95 3.99 3h9iA1 SER 253 HB3 0.22 0.05 0.08 -0.04 3.93 4.25 3h9iA1 ILE 254 H -0.03 0.05 -0.28 -0.55 8.25 7.45 3h9iA1 ILE 254 HA -0.22 0.10 0.38 -0.75 4.18 3.68 3h9iA1 ILE 254 HB -0.04 0.05 0.08 -0.04 1.89 1.93 3h9iA1 ILE 254 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 3h9iA1 ILE 254 HG13 0.01 -0.14 0.01 -0.04 1.21 1.05 3h9iA1 ILE 254 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.76 3h9iA1 ILE 254 HD13 0.16 0.01 0.03 -0.04 0.88 1.04 3h9iA1 ALA 255 H -0.04 0.35 -0.41 -0.55 8.40 7.75 3h9iA1 ALA 255 HA -0.04 0.03 0.33 -0.75 4.34 3.90 3h9iA1 ALA 255 HB3 0.04 0.04 -0.00 -0.04 1.41 1.44 3h9iA1 TRP 256 H 0.11 0.39 -0.18 -0.55 7.97 7.74 3h9iA1 TRP 256 HA 0.03 -0.01 0.37 -0.75 4.62 4.26 3h9iA1 TRP 256 HB2 0.02 -0.05 0.07 -0.04 3.23 3.22 3h9iA1 TRP 256 HB3 0.02 -0.02 0.11 -0.04 3.23 3.30 3h9iA1 TRP 256 HD1 0.02 -0.14 0.09 -0.04 7.22 7.15 3h9iA1 TRP 256 HE1 0.02 -0.09 0.02 -0.04 10.20 10.11 3h9iA1 TRP 256 HE3 0.01 0.00 -0.36 -0.04 7.59 7.20 3h9iA1 TRP 256 HZ2 0.01 -0.05 -0.01 -0.04 7.44 7.35 3h9iA1 TRP 256 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 7.00 3h9iA1 TRP 256 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.07 3h9iA1 LEU 257 H -0.80 0.32 -0.36 -0.55 8.37 6.98 3h9iA1 LEU 257 HA -0.89 -0.04 0.38 -0.75 4.35 3.05 3h9iA1 LEU 257 HB2 -0.62 0.09 0.21 -0.04 1.64 1.28 3h9iA1 LEU 257 HB3 -0.45 -0.01 0.02 -0.04 1.64 1.15 3h9iA1 LEU 257 HG -0.66 -0.07 0.04 -0.04 1.64 0.91 3h9iA1 LEU 257 HD13 -0.48 -0.04 0.08 -0.04 0.93 0.45 3h9iA1 LEU 257 HD23 -3.19 0.04 -0.02 -0.04 0.89 -2.32 3h9iA1 VAL 258 H -0.16 0.27 -0.19 -0.55 8.24 7.61 3h9iA1 VAL 258 HA -0.20 0.02 0.34 -0.75 4.13 3.54 3h9iA1 VAL 258 HB 0.00 -0.27 0.12 -0.04 2.12 1.93 3h9iA1 VAL 258 HG13 -0.27 0.01 -0.09 -0.04 0.97 0.57 3h9iA1 VAL 258 HG23 -0.02 0.28 0.12 -0.04 0.95 1.30 3h9iA1 LYS 259 H 0.10 -0.03 0.00 -0.55 8.42 7.95 3h9iA1 LYS 259 HA 0.18 -0.11 0.36 -0.75 4.32 3.99 3h9iA1 LYS 259 HB2 -0.08 0.69 0.15 -0.04 1.87 2.58 3h9iA1 LYS 259 HB3 -0.01 -0.18 0.10 -0.04 1.79 1.66 3h9iA1 LYS 259 HG2 0.10 -0.12 0.01 -0.04 1.46 1.40 3h9iA1 LYS 259 HG3 0.05 0.21 -0.27 -0.04 1.46 1.41 3h9iA1 LYS 259 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3h9iA1 LYS 259 HD3 0.05 -0.11 0.00 -0.04 1.68 1.58 3h9iA1 LYS 259 HE2 0.08 -0.06 -0.02 -0.04 2.99 2.95 3h9iA1 LYS 259 HE3 0.12 -0.08 -0.02 -0.04 2.99 2.97 3h9iA1 ASP 260 H 0.11 0.01 0.10 -0.55 8.40 8.07 3h9iA1 ASP 260 HA 0.11 -0.10 0.37 -0.75 4.63 4.26 3h9iA1 ASP 260 HB2 -0.03 0.02 0.09 -0.04 2.71 2.76 3h9iA1 ASP 260 HB3 -0.16 0.13 -0.06 -0.04 2.70 2.57 3h9iA1 ALA 261 H 0.01 0.08 0.08 -0.55 8.40 8.02 3h9iA1 ALA 261 HA -0.92 0.15 0.29 -0.75 4.34 3.10 3h9iA1 ALA 261 HB3 0.23 0.00 -0.02 -0.04 1.41 1.59 3h9iA1 SER 262 H -0.16 -0.00 -0.19 -0.55 8.46 7.55 3h9iA1 SER 262 HA -0.05 0.09 0.41 -0.75 4.49 4.19 3h9iA1 SER 262 HB2 -0.06 0.03 0.00 -0.04 3.95 3.88 3h9iA1 SER 262 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 3h9iA1 GLN 263 H -0.38 0.24 -0.36 -0.55 8.47 7.43 3h9iA1 GLN 263 HA -0.10 0.03 0.46 -0.75 4.36 3.99 3h9iA1 GLN 263 HB2 -0.16 -0.11 0.21 -0.04 2.15 2.05 3h9iA1 GLN 263 HB3 -0.21 -0.07 0.05 -0.04 2.02 1.74 3h9iA1 GLN 263 HG2 -0.72 0.33 0.11 -0.04 2.40 2.08 3h9iA1 GLN 263 HG3 -0.57 -0.15 0.23 -0.04 2.39 1.86 3h9iA1 GLN 263 HE21 -0.20 0.04 0.04 -0.04 6.97 6.81 3h9iA1 GLN 263 HE22 -0.23 -0.28 -0.03 -0.04 7.69 7.12 3h9iA1 PHE 264 H 0.02 0.76 -0.37 -0.55 8.34 8.19 3h9iA1 PHE 264 HA -0.06 0.10 0.73 -0.75 4.62 4.63 3h9iA1 PHE 264 HB2 -0.11 0.47 0.07 -0.04 3.15 3.54 3h9iA1 PHE 264 HB3 -0.06 -0.14 -0.11 -0.04 3.06 2.71 3h9iA1 PHE 264 HD2 -0.20 0.02 0.18 -0.04 7.28 7.25 3h9iA1 PHE 264 HE2 -0.67 -0.08 -0.10 -0.04 7.38 6.48 3h9iA1 PHE 264 HZ -0.68 -0.07 -0.15 -0.04 7.32 6.37 3h9iA1 THR 265 H 0.13 0.65 0.26 -0.55 8.28 8.77 3h9iA1 THR 265 HA 0.07 0.15 0.96 -0.75 4.39 4.82 3h9iA1 THR 265 HB 0.06 0.02 0.19 -0.04 4.32 4.55 3h9iA1 THR 265 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 3h9iA1 LEU 266 H 0.06 0.24 0.16 -0.55 8.37 8.28 3h9iA1 LEU 266 HA 0.05 0.22 1.02 -0.75 4.35 4.89 3h9iA1 LEU 266 HB2 0.02 -0.01 -0.09 -0.04 1.64 1.51 3h9iA1 LEU 266 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 3h9iA1 LEU 266 HG 0.02 -0.06 -0.14 -0.04 1.64 1.42 3h9iA1 LEU 266 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 3h9iA1 LEU 266 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 3h9iA1 THR 267 H 0.10 0.57 0.34 -0.55 8.28 8.75 3h9iA1 THR 267 HA 0.07 0.14 0.84 -0.75 4.39 4.68 3h9iA1 THR 267 HB 0.07 0.03 -0.17 -0.04 4.32 4.21 3h9iA1 THR 267 HG23 0.17 0.02 -0.08 -0.04 1.22 1.30 3h9iA1 VAL 268 H 0.07 0.17 0.12 -0.55 8.24 8.06 3h9iA1 VAL 268 HA 0.10 0.13 1.02 -0.75 4.13 4.62 3h9iA1 VAL 268 HB 0.02 0.13 0.04 -0.04 2.12 2.27 3h9iA1 VAL 268 HG13 0.02 -0.06 -0.32 -0.04 0.97 0.57 3h9iA1 VAL 268 HG23 0.03 -0.03 -0.27 -0.04 0.95 0.65 3h9iA1 PRO 269 HA 0.10 0.06 0.46 -0.51 4.44 4.55 3h9iA1 PRO 269 HB2 0.05 -0.08 0.18 -0.04 2.28 2.39 3h9iA1 PRO 269 HB3 0.11 0.01 0.08 -0.04 2.02 2.18 3h9iA1 PRO 269 HG2 0.06 -0.02 -0.01 -0.04 2.03 2.02 3h9iA1 PRO 269 HG3 0.32 0.02 -0.03 -0.04 2.03 2.30 3h9iA1 PRO 269 HD2 0.00 0.71 0.20 -0.04 3.68 4.54 3h9iA1 PRO 269 HD3 0.12 -0.00 -0.00 -0.04 3.65 3.72 3h9iA1 ALA 270 H 0.02 0.05 0.08 -0.55 8.40 8.00 3h9iA1 ALA 270 HA 0.02 0.11 0.74 -0.75 4.34 4.46 3h9iA1 ALA 270 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 3h9iA1 ARG 271 H 0.02 0.06 0.14 -0.55 8.46 8.12 3h9iA1 ARG 271 HA 0.02 0.02 0.34 -0.75 4.34 3.96 3h9iA1 ARG 271 HB2 0.01 -0.08 -0.08 -0.04 1.90 1.70 3h9iA1 ARG 271 HB3 0.01 0.14 -0.06 -0.04 1.80 1.86 3h9iA1 ARG 271 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 3h9iA1 ARG 271 HG3 0.02 -0.03 0.06 -0.04 1.67 1.67 3h9iA1 ARG 271 HD2 0.01 0.12 -0.04 -0.04 3.22 3.27 3h9iA1 ARG 271 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 3h9iA1 PRO 272 HA 0.03 -0.08 0.38 -0.51 4.44 4.26 3h9iA1 PRO 272 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 3h9iA1 PRO 272 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 3h9iA1 PRO 272 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 3h9iA1 PRO 272 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 3h9iA1 PRO 272 HD2 0.02 -0.09 0.15 -0.04 3.68 3.73 3h9iA1 PRO 272 HD3 0.03 0.40 -0.04 -0.04 3.65 4.00 3h9iA1 ASP 273 H 0.03 0.00 0.12 -0.55 8.40 8.00 3h9iA1 ASP 273 HA 0.02 0.21 0.76 -0.75 4.63 4.86 3h9iA1 ASP 273 HB2 0.02 0.13 0.03 -0.04 2.71 2.85 3h9iA1 ASP 273 HB3 0.03 -0.07 -0.06 -0.04 2.70 2.55 3h9iA1 LYS 274 H 0.02 0.15 0.21 -0.55 8.42 8.24 3h9iA1 LYS 274 HA 0.02 0.06 0.41 -0.75 4.32 4.05 3h9iA1 LYS 274 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 3h9iA1 LYS 274 HB3 0.02 0.03 0.07 -0.04 1.79 1.86 3h9iA1 LYS 274 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 3h9iA1 LYS 274 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 3h9iA1 LYS 274 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 3h9iA1 LYS 274 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 3h9iA1 LYS 274 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 3h9iA1 LYS 274 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 3h9iA1 THR 275 H 0.02 0.13 0.02 -0.55 8.28 7.90 3h9iA1 THR 275 HA 0.03 0.11 0.19 -0.75 4.39 3.96 3h9iA1 THR 275 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 3h9iA1 THR 275 HG23 0.03 0.29 0.24 -0.04 1.22 1.74 3h9iA1 LEU 276 H 0.04 0.35 0.17 -0.55 8.37 8.38 3h9iA1 LEU 276 HA 0.04 0.10 0.96 -0.75 4.35 4.70 3h9iA1 LEU 276 HB2 0.04 0.09 -0.09 -0.04 1.64 1.64 3h9iA1 LEU 276 HB3 0.04 -0.00 0.01 -0.04 1.64 1.64 3h9iA1 LEU 276 HG 0.04 0.17 0.00 -0.04 1.64 1.81 3h9iA1 LEU 276 HD13 0.03 -0.00 -0.20 -0.04 0.93 0.71 3h9iA1 LEU 276 HD23 0.04 -0.09 -0.13 -0.04 0.89 0.66 3h9iA1 THR 277 H 0.05 0.09 0.17 -0.55 8.28 8.04 3h9iA1 THR 277 HA 0.06 0.14 0.49 -0.75 4.39 4.33 3h9iA1 THR 277 HB 0.06 0.10 -0.05 -0.04 4.32 4.40 3h9iA1 THR 277 HG23 0.04 0.01 0.01 -0.04 1.22 1.25 3h9iA1 ILE 278 H 0.09 0.36 0.19 -0.55 8.25 8.34 3h9iA1 ILE 278 HA 0.10 0.10 0.74 -0.75 4.18 4.35 3h9iA1 ILE 278 HB 0.16 -0.00 0.12 -0.04 1.89 2.13 3h9iA1 ILE 278 HG12 0.13 0.07 -0.09 -0.04 1.49 1.56 3h9iA1 ILE 278 HG13 0.07 -0.01 -0.16 -0.04 1.21 1.06 3h9iA1 ILE 278 HG23 0.20 0.00 -0.05 -0.04 0.93 1.04 3h9iA1 ILE 278 HD13 0.08 -0.06 -0.09 -0.04 0.88 0.77 3h9iA1 ARG 279 H 0.12 0.64 0.27 -0.55 8.46 8.93 3h9iA1 ARG 279 HA 0.10 0.18 0.99 -0.75 4.34 4.86 3h9iA1 ARG 279 HB2 0.08 -0.03 0.01 -0.04 1.90 1.92 3h9iA1 ARG 279 HB3 0.08 -0.06 -0.07 -0.04 1.80 1.71 3h9iA1 ARG 279 HG2 0.12 0.23 -0.19 -0.04 1.67 1.79 3h9iA1 ARG 279 HG3 0.11 -0.09 -0.05 -0.04 1.67 1.60 3h9iA1 ARG 279 HD2 0.09 -0.03 -0.15 -0.04 3.22 3.10 3h9iA1 ARG 279 HD3 0.14 0.02 -0.17 -0.04 3.22 3.17 3h9iA1 LYS 280 H 0.13 0.26 0.29 -0.55 8.42 8.55 3h9iA1 LYS 280 HA 0.06 0.19 0.70 -0.75 4.32 4.51 3h9iA1 LYS 280 HB2 0.04 0.07 -0.19 -0.04 1.87 1.74 3h9iA1 LYS 280 HB3 0.03 -0.09 -0.04 -0.04 1.79 1.64 3h9iA1 LYS 280 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 3h9iA1 LYS 280 HG3 -0.12 -0.03 -0.02 -0.04 1.46 1.25 3h9iA1 LYS 280 HD2 -0.06 0.10 0.13 -0.04 1.69 1.81 3h9iA1 LYS 280 HD3 -0.15 -0.00 0.05 -0.04 1.68 1.54 3h9iA1 LYS 280 HE2 -0.46 0.19 0.22 -0.04 2.99 2.90 3h9iA1 LYS 280 HE3 -0.19 0.09 0.17 -0.04 2.99 3.02 3h9iA1 TRP 281 H -0.20 0.35 0.16 -0.55 7.97 7.73 3h9iA1 TRP 281 HA -0.04 0.11 0.70 -0.75 4.62 4.63 3h9iA1 TRP 281 HB2 0.14 0.08 0.09 -0.04 3.23 3.50 3h9iA1 TRP 281 HB3 0.14 0.11 -0.29 -0.04 3.23 3.15 3h9iA1 TRP 281 HD1 0.09 0.01 -0.23 -0.04 7.22 7.05 3h9iA1 TRP 281 HE1 -0.01 -0.14 -0.10 -0.04 10.20 9.91 3h9iA1 TRP 281 HE3 0.09 0.07 -0.41 -0.04 7.59 7.29 3h9iA1 TRP 281 HZ2 -0.03 -0.12 -0.19 -0.04 7.44 7.06 3h9iA1 TRP 281 HZ3 0.05 -0.01 -0.17 -0.04 7.13 6.95 3h9iA1 TRP 281 HH2 0.01 -0.03 -0.10 -0.04 7.19 7.04 3h9iA1 THR 282 H 0.18 0.84 0.35 -0.55 8.28 9.09 3h9iA1 THR 282 HA -0.20 0.13 0.65 -0.75 4.39 4.22 3h9iA1 THR 282 HB -0.22 0.08 0.08 -0.04 4.32 4.21 3h9iA1 THR 282 HG23 -0.19 -0.04 -0.42 -0.04 1.22 0.54 3h9iA1 LEU 283 H 0.01 0.23 0.17 -0.55 8.37 8.24 3h9iA1 LEU 283 HA 0.06 0.22 0.96 -0.75 4.35 4.84 3h9iA1 LEU 283 HB2 0.22 -0.03 0.07 -0.04 1.64 1.86 3h9iA1 LEU 283 HB3 0.08 -0.01 0.06 -0.04 1.64 1.72 3h9iA1 LEU 283 HG 0.09 0.02 -0.10 -0.04 1.64 1.61 3h9iA1 LEU 283 HD13 0.17 -0.01 -0.07 -0.04 0.93 0.98 3h9iA1 LEU 283 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 3h9iA1 LEU 284 H -0.01 0.61 0.21 -0.55 8.37 8.63 3h9iA1 LEU 284 HA -0.02 0.16 0.73 -0.75 4.35 4.46 3h9iA1 LEU 284 HB2 -0.02 0.00 0.25 -0.04 1.64 1.83 3h9iA1 LEU 284 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.65 3h9iA1 LEU 284 HG -0.06 0.14 -0.03 -0.04 1.64 1.65 3h9iA1 LEU 284 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3h9iA1 LEU 284 HD23 -0.10 -0.03 -0.37 -0.04 0.89 0.35 3h9iA1 PRO 285 HA 0.02 0.02 0.21 -0.51 4.44 4.19 3h9iA1 PRO 285 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 3h9iA1 PRO 285 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 3h9iA1 PRO 285 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 3h9iA1 PRO 285 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 3h9iA1 PRO 285 HD2 -0.01 0.02 0.30 -0.04 3.68 3.95 3h9iA1 PRO 285 HD3 0.00 0.63 0.22 -0.04 3.65 4.46 3h9iA1 GLY 286 H 0.00 0.09 -0.58 -0.55 8.43 7.40 3h9iA1 GLY 286 HA2 0.01 -0.04 0.45 -0.51 4.01 3.92 3h9iA1 GLY 286 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 3h9iA1 VAL 287 H 0.01 0.13 0.26 -0.55 8.24 8.09 3h9iA1 VAL 287 HA 0.01 0.18 0.71 -0.75 4.13 4.28 3h9iA1 VAL 287 HB 0.02 -0.02 -0.16 -0.04 2.12 1.92 3h9iA1 VAL 287 HG13 0.02 0.00 0.08 -0.04 0.97 1.03 3h9iA1 VAL 287 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 3h9iA1 ASP 288 H 0.01 0.60 0.33 -0.55 8.40 8.79 3h9iA1 ASP 288 HA 0.01 -0.07 0.34 -0.75 4.63 4.15 3h9iA1 ASP 288 HB2 0.01 -0.08 0.23 -0.04 2.71 2.83 3h9iA1 ASP 288 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 3h9iA1 ALA 289 H 0.01 0.23 0.45 -0.55 8.40 8.55 3h9iA1 ALA 289 HA 0.02 0.01 0.24 -0.75 4.34 3.85 3h9iA1 ALA 289 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 3h9iA1 ALA 290 H 0.01 -0.13 -0.90 -0.55 8.40 6.84 3h9iA1 ALA 290 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 3h9iA1 ALA 290 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 3h9iA1 THR 291 H 0.02 0.10 0.27 -0.55 8.28 8.12 3h9iA1 THR 291 HA 0.02 -0.07 0.31 -0.75 4.39 3.90 3h9iA1 THR 291 HB 0.02 0.20 0.34 -0.04 4.32 4.85 3h9iA1 THR 291 HG23 0.04 -0.10 0.03 -0.04 1.22 1.14 3h9iA1 ARG 292 H 0.03 0.09 -0.05 -0.55 8.46 7.97 3h9iA1 ARG 292 HA 0.02 0.23 0.64 -0.75 4.34 4.48 3h9iA1 ARG 292 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.85 3h9iA1 ARG 292 HB3 0.04 -0.12 0.26 -0.04 1.80 1.93 3h9iA1 ARG 292 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 3h9iA1 ARG 292 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.62 3h9iA1 ARG 292 HD2 0.02 0.30 -0.02 -0.04 3.22 3.48 3h9iA1 ARG 292 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 3h9iA1 THR 293 H 0.02 0.55 -0.27 -0.55 8.28 8.03 3h9iA1 THR 293 HA 0.01 0.08 1.06 -0.75 4.39 4.79 3h9iA1 THR 293 HB -0.00 0.02 -0.04 -0.04 4.32 4.26 3h9iA1 THR 293 HG23 -0.03 -0.04 -0.37 -0.04 1.22 0.73 3h9iA1 LEU 294 H -0.02 0.48 0.17 -0.55 8.37 8.45 3h9iA1 LEU 294 HA 0.00 0.15 0.41 -0.75 4.35 4.16 3h9iA1 LEU 294 HB2 -0.01 -0.01 -0.12 -0.04 1.64 1.46 3h9iA1 LEU 294 HB3 0.01 0.00 -0.11 -0.04 1.64 1.50 3h9iA1 LEU 294 HG 0.03 -0.08 -0.16 -0.04 1.64 1.39 3h9iA1 LEU 294 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 3h9iA1 LEU 294 HD23 0.02 -0.00 -0.26 -0.04 0.89 0.61 3h9iA1 GLN 295 H -0.01 0.28 0.12 -0.55 8.47 8.31 3h9iA1 GLN 295 HA -0.05 0.18 0.92 -0.75 4.36 4.67 3h9iA1 GLN 295 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 3h9iA1 GLN 295 HB3 -0.03 -0.03 -0.08 -0.04 2.02 1.83 3h9iA1 GLN 295 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.38 3h9iA1 GLN 295 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 3h9iA1 GLN 295 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 3h9iA1 GLN 295 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 3h9iA1 LEU 296 H -0.08 0.75 0.32 -0.55 8.37 8.81 3h9iA1 LEU 296 HA 0.00 0.13 0.99 -0.75 4.35 4.71 3h9iA1 LEU 296 HB2 -0.12 -0.06 -0.06 -0.04 1.64 1.37 3h9iA1 LEU 296 HB3 -0.13 -0.07 0.04 -0.04 1.64 1.44 3h9iA1 LEU 296 HG 0.07 0.12 -0.04 -0.04 1.64 1.75 3h9iA1 LEU 296 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.78 3h9iA1 LEU 296 HD23 -0.29 -0.01 -0.14 -0.04 0.89 0.41 3h9iA1 ARG 297 H -0.04 0.97 0.43 -0.55 8.46 9.27 3h9iA1 ARG 297 HA -0.19 0.09 0.59 -0.75 4.34 4.07 3h9iA1 ARG 297 HB2 -0.23 -0.01 -0.05 -0.04 1.90 1.57 3h9iA1 ARG 297 HB3 -0.29 -0.09 -0.04 -0.04 1.80 1.34 3h9iA1 ARG 297 HG2 -1.00 -0.01 -0.15 -0.04 1.67 0.47 3h9iA1 ARG 297 HG3 -0.54 0.03 -0.07 -0.04 1.67 1.06 3h9iA1 ARG 297 HD2 -0.51 -0.01 -0.13 -0.04 3.22 2.53 3h9iA1 ARG 297 HD3 -1.67 -0.03 -0.13 -0.04 3.22 1.35 3h9iA1 LEU 298 H -0.16 0.27 0.16 -0.55 8.37 8.09 3h9iA1 LEU 298 HA 0.01 0.17 0.96 -0.75 4.35 4.73 3h9iA1 LEU 298 HB2 -0.08 0.35 0.11 -0.04 1.64 1.98 3h9iA1 LEU 298 HB3 -0.02 -0.13 0.02 -0.04 1.64 1.46 3h9iA1 LEU 298 HG -0.28 0.00 -0.09 -0.04 1.64 1.24 3h9iA1 LEU 298 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 3h9iA1 LEU 298 HD23 0.07 0.09 0.23 -0.04 0.89 1.24 3h9iA1 GLU 299 H 0.05 0.39 0.06 -0.55 8.60 8.55 3h9iA1 GLU 299 HA 0.30 0.22 0.98 -0.75 4.29 5.04 3h9iA1 GLU 299 HB2 0.03 -0.03 -0.07 -0.04 2.09 1.98 3h9iA1 GLU 299 HB3 0.11 -0.15 0.18 -0.04 1.99 2.09 3h9iA1 GLU 299 HG2 0.20 0.03 -0.12 -0.04 2.34 2.40 3h9iA1 GLU 299 HG3 0.45 0.06 -0.02 -0.04 2.34 2.78 3h9iA1 VAL 300 H 0.21 0.77 0.40 -0.55 8.24 9.08 3h9iA1 VAL 300 HA 0.10 0.16 0.69 -0.75 4.13 4.32 3h9iA1 VAL 300 HB 0.10 -0.02 -0.04 -0.04 2.12 2.12 3h9iA1 VAL 300 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.75 3h9iA1 VAL 300 HG23 0.05 0.03 -0.10 -0.04 0.95 0.90 3h9iA1 ASP 301 H 0.07 0.29 0.12 -0.55 8.40 8.34 3h9iA1 ASP 301 HA 0.08 0.32 1.06 -0.75 4.63 5.34 3h9iA1 ASP 301 HB2 0.07 -0.02 0.03 -0.04 2.71 2.75 3h9iA1 ASP 301 HB3 0.05 -0.07 0.30 -0.04 2.70 2.94 3h9iA1 ASN 302 H 0.07 0.28 -0.04 -0.55 8.53 8.29 3h9iA1 ASN 302 HA 0.04 -0.07 0.62 -0.75 4.76 4.59 3h9iA1 ASN 302 HB2 0.05 -0.22 -0.13 -0.04 2.88 2.54 3h9iA1 ASN 302 HB3 0.05 0.40 -0.03 -0.04 2.79 3.17 3h9iA1 ASN 302 HD21 0.03 -0.31 -0.08 -0.04 7.03 6.62 3h9iA1 ASN 302 HD22 0.03 -0.21 -0.25 -0.04 7.74 7.27 3h9iA1 ALA 303 H 0.04 0.25 -0.13 -0.55 8.40 8.02 3h9iA1 ALA 303 HA 0.03 0.08 0.75 -0.75 4.34 4.44 3h9iA1 ALA 303 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 3h9iA1 ASP 304 H 0.03 0.05 0.10 -0.55 8.40 8.03 3h9iA1 ASP 304 HA 0.02 0.09 0.47 -0.75 4.63 4.46 3h9iA1 ASP 304 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 3h9iA1 ASP 304 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 3h9iA1 GLU 305 H 0.02 0.11 0.06 -0.55 8.60 8.24 3h9iA1 GLU 305 HA 0.02 0.26 0.80 -0.75 4.29 4.62 3h9iA1 GLU 305 HB2 0.02 -0.03 0.13 -0.04 2.09 2.16 3h9iA1 GLU 305 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 3h9iA1 GLU 305 HG2 0.02 0.08 -0.08 -0.04 2.34 2.32 3h9iA1 GLU 305 HG3 0.02 0.05 -0.32 -0.04 2.34 2.04 3h9iA1 ALA 306 H 0.02 0.14 -0.21 -0.55 8.40 7.79 3h9iA1 ALA 306 HA 0.01 0.23 0.78 -0.75 4.34 4.60 3h9iA1 ALA 306 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 3h9iA1 LEU 307 H 0.01 0.14 -0.29 -0.55 8.37 7.68 3h9iA1 LEU 307 HA -0.02 0.20 0.93 -0.75 4.35 4.71 3h9iA1 LEU 307 HB2 0.01 0.06 -0.05 -0.04 1.64 1.62 3h9iA1 LEU 307 HB3 -0.02 0.00 -0.16 -0.04 1.64 1.42 3h9iA1 LEU 307 HG 0.02 -0.15 -0.44 -0.04 1.64 1.02 3h9iA1 LEU 307 HD13 0.03 -0.00 -0.23 -0.04 0.93 0.69 3h9iA1 LEU 307 HD23 0.01 0.05 -0.15 -0.04 0.89 0.76 3h9iA1 LYS 308 H -0.06 0.21 0.09 -0.55 8.42 8.11 3h9iA1 LYS 308 HA -0.20 0.17 0.63 -0.75 4.32 4.17 3h9iA1 LYS 308 HB2 -0.06 -0.05 -0.08 -0.04 1.87 1.64 3h9iA1 LYS 308 HB3 -0.08 0.08 0.05 -0.04 1.79 1.79 3h9iA1 LYS 308 HG2 -0.03 0.07 -0.08 -0.04 1.46 1.39 3h9iA1 LYS 308 HG3 -0.03 -0.09 -0.82 -0.04 1.46 0.48 3h9iA1 LYS 308 HD2 -0.01 -0.03 -0.14 -0.04 1.69 1.47 3h9iA1 LYS 308 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 3h9iA1 LYS 308 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 3h9iA1 LYS 308 HE3 0.01 0.00 -0.08 -0.04 2.99 2.89 3h9iA1 PRO 309 HA -0.17 0.31 0.62 -0.51 4.44 4.69 3h9iA1 PRO 309 HB2 -0.14 0.02 0.11 -0.04 2.28 2.24 3h9iA1 PRO 309 HB3 -0.18 0.01 0.21 -0.04 2.02 2.02 3h9iA1 PRO 309 HG2 -0.50 0.04 0.08 -0.04 2.03 1.61 3h9iA1 PRO 309 HG3 -0.91 -0.05 -0.03 -0.04 2.03 1.00 3h9iA1 PRO 309 HD2 -0.23 0.13 0.19 -0.04 3.68 3.73 3h9iA1 PRO 309 HD3 -0.57 0.16 0.11 -0.04 3.65 3.32 3h9iA1 GLY 310 H -0.08 0.41 0.48 -0.55 8.43 8.69 3h9iA1 GLY 310 HA2 -0.06 -0.03 0.50 -0.51 4.01 3.91 3h9iA1 GLY 310 HA3 -0.05 0.07 0.56 -0.51 4.01 4.07 3h9iA1 MET 311 H -0.07 0.11 -0.63 -0.55 8.47 7.33 3h9iA1 MET 311 HA -0.05 0.04 0.53 -0.75 4.52 4.30 3h9iA1 MET 311 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.05 3h9iA1 MET 311 HB3 -0.04 0.03 0.02 -0.04 2.03 1.99 3h9iA1 MET 311 HG2 -0.04 0.00 -0.02 -0.04 2.63 2.54 3h9iA1 MET 311 HG3 -0.06 -0.00 -0.10 -0.04 2.56 2.36 3h9iA1 MET 311 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.93 3h9iA1 ASN 312 H -0.05 0.06 0.17 -0.55 8.53 8.17 3h9iA1 ASN 312 HA -0.17 0.31 0.98 -0.75 4.76 5.13 3h9iA1 ASN 312 HB2 -0.05 -0.10 0.16 -0.04 2.88 2.85 3h9iA1 ASN 312 HB3 -0.16 0.01 0.05 -0.04 2.79 2.64 3h9iA1 ASN 312 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.96 3h9iA1 ASN 312 HD22 -0.03 -0.07 0.02 -0.04 7.74 7.62 3h9iA1 ALA 313 H -0.38 0.37 0.26 -0.55 8.40 8.11 3h9iA1 ALA 313 HA -0.10 0.19 0.99 -0.75 4.34 4.66 3h9iA1 ALA 313 HB3 -0.08 0.01 -0.24 -0.04 1.41 1.06 3h9iA1 TRP 314 H 0.14 0.58 0.30 -0.55 7.97 8.44 3h9iA1 TRP 314 HA 0.01 0.28 1.20 -0.75 4.62 5.37 3h9iA1 TRP 314 HB2 -0.00 -0.03 0.08 -0.04 3.23 3.24 3h9iA1 TRP 314 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.16 3h9iA1 TRP 314 HD1 -0.00 0.00 -0.15 -0.04 7.22 7.03 3h9iA1 TRP 314 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 3h9iA1 TRP 314 HE3 -0.02 0.22 -0.12 -0.04 7.59 7.64 3h9iA1 TRP 314 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 3h9iA1 TRP 314 HZ3 -0.03 0.00 -0.25 -0.04 7.13 6.81 3h9iA1 TRP 314 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 3h9iA1 LEU 315 H 0.24 0.62 0.25 -0.55 8.37 8.92 3h9iA1 LEU 315 HA 0.07 0.22 0.91 -0.75 4.35 4.80 3h9iA1 LEU 315 HB2 -0.02 -0.02 -0.10 -0.04 1.64 1.46 3h9iA1 LEU 315 HB3 0.13 -0.08 0.05 -0.04 1.64 1.70 3h9iA1 LEU 315 HG 0.07 -0.01 -0.42 -0.04 1.64 1.24 3h9iA1 LEU 315 HD13 -0.29 0.05 -0.15 -0.04 0.93 0.50 3h9iA1 LEU 315 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.48 3h9iA1 GLN 316 H 0.10 0.79 0.34 -0.55 8.47 9.15 3h9iA1 GLN 316 HA 0.09 0.20 1.00 -0.75 4.36 4.89 3h9iA1 GLN 316 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 3h9iA1 GLN 316 HB3 0.07 0.01 0.12 -0.04 2.02 2.17 3h9iA1 GLN 316 HG2 0.05 -0.04 0.03 -0.04 2.40 2.39 3h9iA1 GLN 316 HG3 0.07 -0.02 -0.25 -0.04 2.39 2.15 3h9iA1 GLN 316 HE21 0.01 -0.03 -0.11 -0.04 6.97 6.80 3h9iA1 GLN 316 HE22 0.03 -0.01 -0.15 -0.04 7.69 7.52 3h9iA1 LEU 317 H 0.17 0.44 0.22 -0.55 8.37 8.65 3h9iA1 LEU 317 HA 0.20 0.22 1.02 -0.75 4.35 5.04 3h9iA1 LEU 317 HB2 0.23 0.00 -0.08 -0.04 1.64 1.75 3h9iA1 LEU 317 HB3 0.35 -0.09 -0.01 -0.04 1.64 1.85 3h9iA1 LEU 317 HG 0.14 -0.08 -0.53 -0.04 1.64 1.13 3h9iA1 LEU 317 HD13 0.11 -0.01 0.06 -0.04 0.93 1.05 3h9iA1 LEU 317 HD23 0.07 -0.03 -0.14 -0.04 0.89 0.75 3h9iA1 ASN 318 H 0.03 0.31 0.09 -0.55 8.53 8.42 3h9iA1 ASN 318 HA 0.02 0.22 0.91 -0.75 4.76 5.16 3h9iA1 ASN 318 HB2 -0.06 -0.03 0.06 -0.04 2.88 2.81 3h9iA1 ASN 318 HB3 -0.05 0.03 -0.09 -0.04 2.79 2.64 3h9iA1 ASN 318 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 3h9iA1 ASN 318 HD22 -0.03 0.00 -0.10 -0.04 7.74 7.58 3h9iA1 THR 319 H -0.04 0.27 0.23 -0.55 8.28 8.20 3h9iA1 THR 319 HA -0.16 0.28 0.87 -0.75 4.39 4.62 3h9iA1 THR 319 HB -0.01 0.06 0.09 -0.04 4.32 4.42 3h9iA1 THR 319 HG23 -0.28 -0.08 -0.02 -0.04 1.22 0.80 3h9iA1 ALA 320 H -0.27 0.24 0.20 -0.55 8.40 8.02 3h9iA1 ALA 320 HA -0.39 0.42 0.94 -0.75 4.34 4.56 3h9iA1 ALA 320 HB3 -0.16 -0.00 -0.02 -0.04 1.41 1.18 3h9iA1 SER 321 H -0.22 0.10 0.23 -0.55 8.46 8.02 3h9iA1 SER 321 HA -0.12 0.19 0.97 -0.75 4.49 4.77 3h9iA1 SER 321 HB2 -0.07 0.04 -0.00 -0.04 3.95 3.88 3h9iA1 SER 321 HB3 -0.25 -0.01 -0.16 -0.04 3.93 3.47 3h9iA1 GLU 322 H -0.02 0.08 0.12 -0.55 8.60 8.23 3h9iA1 GLU 322 HA -0.01 0.02 0.25 -0.75 4.29 3.79 3h9iA1 GLU 322 HB2 -0.02 0.04 0.09 -0.04 2.09 2.17 3h9iA1 GLU 322 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 3h9iA1 GLU 322 HG2 -0.06 -0.08 0.05 -0.04 2.34 2.20 3h9iA1 GLU 322 HG3 -0.10 0.10 -0.20 -0.04 2.34 2.09 3h9iA1 PRO 323 HA -0.06 0.11 0.13 -0.51 4.44 4.11 3h9iA1 PRO 323 HB2 -0.03 -0.02 -0.05 -0.04 2.28 2.13 3h9iA1 PRO 323 HB3 -0.03 -0.01 -0.13 -0.04 2.02 1.81 3h9iA1 PRO 323 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 3h9iA1 PRO 323 HG3 -0.03 0.04 0.01 -0.04 2.03 2.00 3h9iA1 PRO 323 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 3h9iA1 PRO 323 HD3 -0.03 0.12 0.09 -0.04 3.65 3.79 3h9iA1 MET 324 H -0.05 0.71 0.31 -0.55 8.47 8.89 3h9iA1 MET 324 HA -0.05 0.14 0.68 -0.75 4.52 4.53 3h9iA1 MET 324 HB2 -0.06 -0.04 -0.03 -0.04 2.15 1.97 3h9iA1 MET 324 HB3 -0.07 0.00 0.17 -0.04 2.03 2.09 3h9iA1 MET 324 HG2 -0.21 0.01 -0.09 -0.04 2.63 2.30 3h9iA1 MET 324 HG3 -0.15 0.10 -0.80 -0.04 2.56 1.67 3h9iA1 MET 324 HE3 -0.54 0.02 -0.10 -0.04 2.10 1.43 3h9iA1 LEU 325 H -0.01 0.30 0.15 -0.55 8.37 8.26 3h9iA1 LEU 325 HA -0.00 0.24 1.12 -0.75 4.35 4.95 3h9iA1 LEU 325 HB2 0.01 -0.07 0.03 -0.04 1.64 1.57 3h9iA1 LEU 325 HB3 0.01 -0.01 -0.13 -0.04 1.64 1.47 3h9iA1 LEU 325 HG -0.00 0.03 0.01 -0.04 1.64 1.64 3h9iA1 LEU 325 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 3h9iA1 LEU 325 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 3h9iA1 LEU 326 H 0.00 0.65 0.32 -0.55 8.37 8.80 3h9iA1 LEU 326 HA 0.01 0.21 0.71 -0.75 4.35 4.53 3h9iA1 LEU 326 HB2 0.00 0.18 0.19 -0.04 1.64 1.96 3h9iA1 LEU 326 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.47 3h9iA1 LEU 326 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 3h9iA1 LEU 326 HD13 0.02 0.01 -0.21 -0.04 0.93 0.70 3h9iA1 LEU 326 HD23 -0.01 -0.06 -0.23 -0.04 0.89 0.55 3h9iA1 ILE 327 H 0.02 0.48 0.36 -0.55 8.25 8.56 3h9iA1 ILE 327 HA 0.01 0.24 0.89 -0.75 4.18 4.57 3h9iA1 ILE 327 HB 0.01 0.06 -0.11 -0.04 1.89 1.81 3h9iA1 ILE 327 HG12 0.02 0.01 -0.22 -0.04 1.49 1.25 3h9iA1 ILE 327 HG13 0.02 -0.04 -0.08 -0.04 1.21 1.06 3h9iA1 ILE 327 HG23 0.02 0.01 -0.21 -0.04 0.93 0.70 3h9iA1 ILE 327 HD13 0.01 -0.02 -0.74 -0.04 0.88 0.08 3h9iA1 PRO 328 HA 0.01 0.17 0.59 -0.51 4.44 4.70 3h9iA1 PRO 328 HB2 0.00 -0.00 0.24 -0.04 2.28 2.48 3h9iA1 PRO 328 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 3h9iA1 PRO 328 HG2 0.00 0.01 -0.05 -0.04 2.03 1.95 3h9iA1 PRO 328 HG3 0.00 0.08 -0.02 -0.04 2.03 2.06 3h9iA1 PRO 328 HD2 0.00 0.10 -0.12 -0.04 3.68 3.62 3h9iA1 PRO 328 HD3 0.01 0.14 0.01 -0.04 3.65 3.77 3h9iA1 SER 329 H 0.01 0.31 0.01 -0.55 8.46 8.25 3h9iA1 SER 329 HA 0.01 -0.03 0.26 -0.75 4.49 3.98 3h9iA1 SER 329 HB2 0.00 0.32 -0.09 -0.04 3.95 4.14 3h9iA1 SER 329 HB3 0.00 0.04 -0.21 -0.04 3.93 3.72 3h9iA1 GLN 330 H -0.00 0.23 0.05 -0.55 8.47 8.20 3h9iA1 GLN 330 HA -0.01 -0.00 0.38 -0.75 4.36 3.98 3h9iA1 GLN 330 HB2 -0.01 0.07 0.23 -0.04 2.15 2.41 3h9iA1 GLN 330 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 3h9iA1 GLN 330 HG2 -0.01 -0.04 0.09 -0.04 2.40 2.40 3h9iA1 GLN 330 HG3 -0.00 -0.04 0.11 -0.04 2.39 2.42 3h9iA1 GLN 330 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.93 3h9iA1 GLN 330 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 3h9iA1 ALA 331 H -0.00 0.33 -0.27 -0.55 8.40 7.91 3h9iA1 ALA 331 HA -0.01 0.12 0.44 -0.75 4.34 4.14 3h9iA1 ALA 331 HB3 -0.01 -0.08 0.04 -0.04 1.41 1.32 3h9iA1 LEU 332 H -0.00 0.62 -0.55 -0.55 8.37 7.89 3h9iA1 LEU 332 HA -0.00 0.01 0.58 -0.75 4.35 4.19 3h9iA1 LEU 332 HB2 0.01 -0.13 -0.11 -0.04 1.64 1.36 3h9iA1 LEU 332 HB3 0.00 0.11 -0.01 -0.04 1.64 1.71 3h9iA1 LEU 332 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 3h9iA1 LEU 332 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 3h9iA1 LEU 332 HD23 0.00 -0.01 -0.27 -0.04 0.89 0.58 3h9iA1 ILE 333 H -0.00 0.36 0.17 -0.55 8.25 8.23 3h9iA1 ILE 333 HA -0.01 0.17 0.79 -0.75 4.18 4.37 3h9iA1 ILE 333 HB -0.02 0.11 -0.15 -0.04 1.89 1.78 3h9iA1 ILE 333 HG12 -0.03 -0.04 -0.06 -0.04 1.49 1.31 3h9iA1 ILE 333 HG13 -0.02 -0.10 -0.35 -0.04 1.21 0.69 3h9iA1 ILE 333 HG23 -0.02 -0.03 0.18 -0.04 0.93 1.02 3h9iA1 ILE 333 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 3h9iA1 ASP 334 H -0.01 0.46 0.16 -0.55 8.40 8.46 3h9iA1 ASP 334 HA -0.01 0.00 0.43 -0.75 4.63 4.30 3h9iA1 ASP 334 HB2 -0.01 0.85 0.35 -0.04 2.71 3.86 3h9iA1 ASP 334 HB3 -0.00 -0.29 -0.00 -0.04 2.70 2.36 3h9iA1 THR 335 H -0.01 -0.07 0.17 -0.55 8.28 7.82 3h9iA1 THR 335 HA -0.01 0.23 0.82 -0.75 4.39 4.68 3h9iA1 THR 335 HB -0.01 0.00 0.11 -0.04 4.32 4.38 3h9iA1 THR 335 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 3h9iA1 GLY 336 H -0.01 -0.03 0.10 -0.55 8.43 7.95 3h9iA1 GLY 336 HA2 -0.01 0.24 0.84 -0.51 4.01 4.57 3h9iA1 GLY 336 HA3 -0.01 -0.11 0.42 -0.51 4.01 3.80 3h9iA1 SER 337 H -0.01 0.04 0.20 -0.55 8.46 8.15 3h9iA1 SER 337 HA -0.01 0.24 0.81 -0.75 4.49 4.78 3h9iA1 SER 337 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 3h9iA1 SER 337 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 3h9iA1 GLU 338 H -0.00 -0.09 0.14 -0.55 8.60 8.09 3h9iA1 GLU 338 HA 0.00 0.11 0.62 -0.75 4.29 4.27 3h9iA1 GLU 338 HB2 -0.00 0.08 0.11 -0.04 2.09 2.24 3h9iA1 GLU 338 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 3h9iA1 GLU 338 HG2 -0.01 0.06 -0.12 -0.04 2.34 2.23 3h9iA1 GLU 338 HG3 -0.01 0.10 0.01 -0.04 2.34 2.41 3h9iA1 GLN 339 H 0.00 0.09 0.05 -0.55 8.47 8.07 3h9iA1 GLN 339 HA -0.00 0.06 0.83 -0.75 4.36 4.49 3h9iA1 GLN 339 HB2 -0.00 0.21 -0.49 -0.04 2.15 1.83 3h9iA1 GLN 339 HB3 0.00 0.02 0.20 -0.04 2.02 2.20 3h9iA1 GLN 339 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3h9iA1 GLN 339 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.24 3h9iA1 GLN 339 HE21 -0.00 -0.06 0.07 -0.04 6.97 6.93 3h9iA1 GLN 339 HE22 -0.00 0.11 0.04 -0.04 7.69 7.80 3h9iA1 ARG 340 H 0.00 0.63 0.14 -0.55 8.46 8.67 3h9iA1 ARG 340 HA 0.01 0.01 0.67 -0.75 4.34 4.27 3h9iA1 ARG 340 HB2 0.01 -0.28 0.36 -0.04 1.90 1.95 3h9iA1 ARG 340 HB3 0.01 -0.22 0.35 -0.04 1.80 1.91 3h9iA1 ARG 340 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 3h9iA1 ARG 340 HG3 0.01 -0.55 -0.96 -0.04 1.67 0.13 3h9iA1 ARG 340 HD2 0.00 -0.12 -0.06 -0.04 3.22 3.00 3h9iA1 ARG 340 HD3 0.01 0.13 -0.14 -0.04 3.22 3.18 3h9iA1 VAL 341 H 0.01 0.44 0.32 -0.55 8.24 8.47 3h9iA1 VAL 341 HA 0.00 0.20 1.01 -0.75 4.13 4.59 3h9iA1 VAL 341 HB 0.00 -1.00 0.23 -0.04 2.12 1.31 3h9iA1 VAL 341 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 3h9iA1 VAL 341 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.63 3h9iA1 ILE 342 H 0.01 0.21 0.15 -0.55 8.25 8.07 3h9iA1 ILE 342 HA 0.04 0.37 0.30 -0.75 4.18 4.14 3h9iA1 ILE 342 HB -0.02 0.04 0.22 -0.04 1.89 2.09 3h9iA1 ILE 342 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 3h9iA1 ILE 342 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.14 3h9iA1 ILE 342 HG23 -0.09 -0.00 -0.04 -0.04 0.93 0.75 3h9iA1 ILE 342 HD13 0.10 0.04 -0.05 -0.04 0.88 0.93 3h9iA1 THR 343 H 0.06 0.34 0.31 -0.55 8.28 8.45 3h9iA1 THR 343 HA 0.05 0.24 0.63 -0.75 4.39 4.55 3h9iA1 THR 343 HB 0.06 -0.02 -0.04 -0.04 4.32 4.29 3h9iA1 THR 343 HG23 0.04 0.03 0.04 -0.04 1.22 1.28 3h9iA1 VAL 344 H 0.06 0.27 0.25 -0.55 8.24 8.28 3h9iA1 VAL 344 HA 0.18 0.39 0.61 -0.75 4.13 4.55 3h9iA1 VAL 344 HB 0.08 -0.01 0.01 -0.04 2.12 2.16 3h9iA1 VAL 344 HG13 0.08 -0.10 -0.09 -0.04 0.97 0.82 3h9iA1 VAL 344 HG23 0.24 0.04 -0.24 -0.04 0.95 0.96 3h9iA1 ASP 345 H 0.02 0.07 0.13 -0.55 8.40 8.07 3h9iA1 ASP 345 HA 0.02 0.28 0.77 -0.75 4.63 4.95 3h9iA1 ASP 345 HB2 -0.03 -0.13 0.15 -0.04 2.71 2.67 3h9iA1 ASP 345 HB3 -0.01 0.05 0.20 -0.04 2.70 2.90 3h9iA1 ALA 346 H 0.02 0.20 -0.18 -0.55 8.40 7.89 3h9iA1 ALA 346 HA 0.01 0.06 0.34 -0.75 4.34 3.99 3h9iA1 ALA 346 HB3 -0.00 0.09 0.13 -0.04 1.41 1.59 3h9iA1 ASP 347 H -0.02 0.22 -1.39 -0.55 8.40 6.66 3h9iA1 ASP 347 HA -0.04 0.16 0.45 -0.75 4.63 4.44 3h9iA1 ASP 347 HB2 -0.07 -0.12 0.03 -0.04 2.71 2.50 3h9iA1 ASP 347 HB3 -0.08 0.05 0.05 -0.04 2.70 2.68 3h9iA1 GLY 348 H -0.03 -0.08 -0.62 -0.55 8.43 7.15 3h9iA1 GLY 348 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 3h9iA1 GLY 348 HA3 -0.09 0.15 0.46 -0.51 4.01 4.02 3h9iA1 ARG 349 H -0.14 -0.18 -0.27 -0.55 8.46 7.32 3h9iA1 ARG 349 HA -0.70 0.22 0.82 -0.75 4.34 3.93 3h9iA1 ARG 349 HB2 -0.20 0.09 -0.01 -0.04 1.90 1.74 3h9iA1 ARG 349 HB3 -0.19 0.11 -0.16 -0.04 1.80 1.52 3h9iA1 ARG 349 HG2 -0.09 -0.20 -0.00 -0.04 1.67 1.34 3h9iA1 ARG 349 HG3 -0.07 -0.02 -0.02 -0.04 1.67 1.52 3h9iA1 ARG 349 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 3h9iA1 ARG 349 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.09 3h9iA1 PHE 350 H -0.55 0.12 0.11 -0.55 8.34 7.47 3h9iA1 PHE 350 HA -0.03 0.43 0.57 -0.75 4.62 4.84 3h9iA1 PHE 350 HB2 -0.05 -0.01 -0.02 -0.04 3.15 3.04 3h9iA1 PHE 350 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 3h9iA1 PHE 350 HD2 -0.45 0.09 -0.19 -0.04 7.28 6.68 3h9iA1 PHE 350 HE2 -0.72 -0.10 -0.11 -0.04 7.38 6.41 3h9iA1 PHE 350 HZ -0.25 -0.00 -0.02 -0.04 7.32 7.01 3h9iA1 VAL 351 H 0.21 0.28 0.22 -0.55 8.24 8.41 3h9iA1 VAL 351 HA 0.11 0.08 0.44 -0.75 4.13 3.99 3h9iA1 VAL 351 HB 0.05 0.11 0.20 -0.04 2.12 2.44 3h9iA1 VAL 351 HG13 0.06 -0.03 -0.45 -0.04 0.97 0.51 3h9iA1 VAL 351 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.85 3h9iA1 PRO 352 HA 0.05 0.27 0.94 -0.51 4.44 5.19 3h9iA1 PRO 352 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.22 3h9iA1 PRO 352 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 3h9iA1 PRO 352 HG2 0.04 0.03 0.10 -0.04 2.03 2.15 3h9iA1 PRO 352 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 3h9iA1 PRO 352 HD2 0.04 0.10 0.27 -0.04 3.68 4.05 3h9iA1 PRO 352 HD3 0.06 0.12 0.23 -0.04 3.65 4.02 3h9iA1 LYS 353 H 0.03 0.72 0.41 -0.55 8.42 9.02 3h9iA1 LYS 353 HA 0.02 0.20 0.80 -0.75 4.32 4.59 3h9iA1 LYS 353 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 3h9iA1 LYS 353 HB3 0.02 0.08 0.02 -0.04 1.79 1.87 3h9iA1 LYS 353 HG2 0.03 -0.04 -0.44 -0.04 1.46 0.97 3h9iA1 LYS 353 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 3h9iA1 LYS 353 HD2 0.02 0.02 0.10 -0.04 1.69 1.79 3h9iA1 LYS 353 HD3 0.02 0.12 0.11 -0.04 1.68 1.89 3h9iA1 LYS 353 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 3h9iA1 LYS 353 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3h9iA1 ARG 354 H 0.02 0.21 0.08 -0.55 8.46 8.22 3h9iA1 ARG 354 HA 0.01 0.13 0.96 -0.75 4.34 4.69 3h9iA1 ARG 354 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 3h9iA1 ARG 354 HB3 0.01 -0.00 0.18 -0.04 1.80 1.95 3h9iA1 ARG 354 HG2 0.01 0.09 -0.10 -0.04 1.67 1.63 3h9iA1 ARG 354 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 3h9iA1 ARG 354 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 3h9iA1 ARG 354 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 3h9iA1 VAL 355 H 0.02 0.24 0.20 -0.55 8.24 8.15 3h9iA1 VAL 355 HA 0.02 0.09 0.77 -0.75 4.13 4.25 3h9iA1 VAL 355 HB 0.03 -0.03 0.00 -0.04 2.12 2.08 3h9iA1 VAL 355 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 3h9iA1 VAL 355 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 3h9iA1 ALA 356 H 0.03 0.99 0.41 -0.55 8.40 9.29 3h9iA1 ALA 356 HA 0.02 0.23 0.99 -0.75 4.34 4.83 3h9iA1 ALA 356 HB3 0.03 -0.01 0.14 -0.04 1.41 1.52 3h9iA1 VAL 357 H 0.02 0.22 0.01 -0.55 8.24 7.94 3h9iA1 VAL 357 HA 0.07 -0.04 0.27 -0.75 4.13 3.68 3h9iA1 VAL 357 HB 0.04 -0.04 -0.12 -0.04 2.12 1.97 3h9iA1 VAL 357 HG13 0.02 0.02 -0.13 -0.04 0.97 0.83 3h9iA1 VAL 357 HG23 -0.00 0.03 -0.22 -0.04 0.95 0.71 3h9iA1 PHE 358 H 0.19 0.38 0.26 -0.55 8.34 8.61 3h9iA1 PHE 358 HA 0.01 0.10 0.56 -0.75 4.62 4.54 3h9iA1 PHE 358 HB2 0.02 -0.06 -0.10 -0.04 3.15 2.97 3h9iA1 PHE 358 HB3 0.03 -0.03 0.24 -0.04 3.06 3.26 3h9iA1 PHE 358 HD2 0.03 -0.03 -0.24 -0.04 7.28 7.01 3h9iA1 PHE 358 HE2 0.04 -0.03 -0.05 -0.04 7.38 7.30 3h9iA1 PHE 358 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 3h9iA1 GLN 359 H 0.39 0.30 0.31 -0.55 8.47 8.92 3h9iA1 GLN 359 HA 0.05 0.11 -0.03 -0.75 4.36 3.73 3h9iA1 GLN 359 HB2 0.04 -0.08 0.26 -0.04 2.15 2.32 3h9iA1 GLN 359 HB3 0.08 0.15 0.30 -0.04 2.02 2.51 3h9iA1 GLN 359 HG2 0.52 -0.03 -0.11 -0.04 2.40 2.73 3h9iA1 GLN 359 HG3 0.19 -0.01 -0.27 -0.04 2.39 2.26 3h9iA1 GLN 359 HE21 0.22 -0.01 -0.07 -0.04 6.97 7.07 3h9iA1 GLN 359 HE22 0.39 -0.01 -0.09 -0.04 7.69 7.93 3h9iA1 ALA 360 H 0.01 0.41 0.27 -0.55 8.40 8.55 3h9iA1 ALA 360 HA 0.04 0.20 0.89 -0.75 4.34 4.72 3h9iA1 ALA 360 HB3 0.00 0.00 -0.07 -0.04 1.41 1.31 3h9iA1 SER 361 H 0.03 0.54 0.32 -0.55 8.46 8.80 3h9iA1 SER 361 HA -0.03 0.02 0.31 -0.75 4.49 4.04 3h9iA1 SER 361 HB2 -0.11 0.04 0.19 -0.04 3.95 4.02 3h9iA1 SER 361 HB3 0.01 0.03 -0.41 -0.04 3.93 3.52 3h9iA1 GLN 362 H -0.01 0.19 0.11 -0.55 8.47 8.21 3h9iA1 GLN 362 HA 0.00 0.04 0.44 -0.75 4.36 4.09 3h9iA1 GLN 362 HB2 0.06 0.11 -0.38 -0.04 2.15 1.90 3h9iA1 GLN 362 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 3h9iA1 GLN 362 HG2 0.02 -0.05 0.11 -0.04 2.40 2.43 3h9iA1 GLN 362 HG3 0.09 0.24 0.09 -0.04 2.39 2.76 3h9iA1 GLN 362 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3h9iA1 GLN 362 HE22 0.02 -0.05 0.06 -0.04 7.69 7.67 3h9iA1 GLY 363 H 0.02 0.60 -0.34 -0.55 8.43 8.17 3h9iA1 GLY 363 HA2 0.00 0.01 0.18 -0.51 4.01 3.69 3h9iA1 GLY 363 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 3h9iA1 VAL 364 H 0.03 0.28 0.28 -0.55 8.24 8.28 3h9iA1 VAL 364 HA 0.01 0.13 1.04 -0.75 4.13 4.55 3h9iA1 VAL 364 HB 0.02 0.15 0.23 -0.04 2.12 2.47 3h9iA1 VAL 364 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 3h9iA1 VAL 364 HG23 0.04 0.02 -0.20 -0.04 0.95 0.76 3h9iA1 THR 365 H 0.03 0.51 0.39 -0.55 8.28 8.65 3h9iA1 THR 365 HA 0.05 0.25 1.17 -0.75 4.39 5.11 3h9iA1 THR 365 HB 0.04 0.05 -0.02 -0.04 4.32 4.34 3h9iA1 THR 365 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 3h9iA1 ALA 366 H 0.09 0.61 0.35 -0.55 8.40 8.91 3h9iA1 ALA 366 HA 0.04 0.35 1.06 -0.75 4.34 5.03 3h9iA1 ALA 366 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.33 3h9iA1 LEU 367 H 0.04 0.60 0.28 -0.55 8.37 8.75 3h9iA1 LEU 367 HA 0.10 -0.02 0.35 -0.75 4.35 4.02 3h9iA1 LEU 367 HB2 0.04 0.11 0.10 -0.04 1.64 1.84 3h9iA1 LEU 367 HB3 0.05 -0.02 -0.31 -0.04 1.64 1.32 3h9iA1 LEU 367 HG 0.04 -0.02 -0.18 -0.04 1.64 1.43 3h9iA1 LEU 367 HD13 0.04 -0.00 -0.25 -0.04 0.93 0.68 3h9iA1 LEU 367 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 3h9iA1 ARG 368 H 0.13 1.06 0.41 -0.55 8.46 9.51 3h9iA1 ARG 368 HA 0.18 0.08 0.69 -0.75 4.34 4.53 3h9iA1 ARG 368 HB2 0.10 -0.07 0.17 -0.04 1.90 2.06 3h9iA1 ARG 368 HB3 0.19 -0.03 0.10 -0.04 1.80 2.02 3h9iA1 ARG 368 HG2 0.31 -0.09 -0.07 -0.04 1.67 1.77 3h9iA1 ARG 368 HG3 0.10 0.31 -0.12 -0.04 1.67 1.91 3h9iA1 ARG 368 HD2 -0.05 0.12 -0.02 -0.04 3.22 3.23 3h9iA1 ARG 368 HD3 0.03 -0.07 0.01 -0.04 3.22 3.16 3h9iA1 SER 369 H 0.07 0.27 0.31 -0.55 8.46 8.56 3h9iA1 SER 369 HA 0.04 0.19 0.85 -0.75 4.49 4.81 3h9iA1 SER 369 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 3h9iA1 SER 369 HB3 0.03 0.04 0.04 -0.04 3.93 3.99 3h9iA1 GLY 370 H 0.02 0.23 0.05 -0.55 8.43 8.19 3h9iA1 GLY 370 HA2 0.02 0.17 0.24 -0.51 4.01 3.93 3h9iA1 GLY 370 HA3 0.02 0.06 1.03 -0.51 4.01 4.61 3h9iA1 LEU 371 H 0.02 0.15 -0.03 -0.55 8.37 7.96 3h9iA1 LEU 371 HA 0.02 0.22 0.91 -0.75 4.35 4.75 3h9iA1 LEU 371 HB2 0.02 -0.01 -0.14 -0.04 1.64 1.47 3h9iA1 LEU 371 HB3 0.02 0.05 0.02 -0.04 1.64 1.68 3h9iA1 LEU 371 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 3h9iA1 LEU 371 HD13 0.02 0.01 -0.18 -0.04 0.93 0.74 3h9iA1 LEU 371 HD23 0.02 -0.06 -0.98 -0.04 0.89 -0.17 3h9iA1 ALA 372 H 0.01 0.15 0.14 -0.55 8.40 8.15 3h9iA1 ALA 372 HA 0.01 0.16 0.79 -0.75 4.34 4.54 3h9iA1 ALA 372 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3h9iA1 GLU 373 H 0.01 0.11 0.12 -0.55 8.60 8.29 3h9iA1 GLU 373 HA 0.01 0.06 0.26 -0.75 4.29 3.86 3h9iA1 GLU 373 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 3h9iA1 GLU 373 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 3h9iA1 GLU 373 HG2 0.00 0.04 -0.12 -0.04 2.34 2.22 3h9iA1 GLU 373 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3h9iA1 GLY 374 H 0.01 0.45 0.14 -0.55 8.43 8.48 3h9iA1 GLY 374 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 3h9iA1 GLY 374 HA3 0.01 0.00 0.38 -0.51 4.01 3.89 3h9iA1 GLU 375 H 0.01 0.32 -0.63 -0.55 8.60 7.75 3h9iA1 GLU 375 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 3h9iA1 GLU 375 HB2 0.01 0.13 0.09 -0.04 2.09 2.28 3h9iA1 GLU 375 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.87 3h9iA1 GLU 375 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 3h9iA1 GLU 375 HG3 0.02 0.01 0.15 -0.04 2.34 2.47 3h9iA1 LYS 376 H 0.02 0.11 0.27 -0.55 8.42 8.27 3h9iA1 LYS 376 HA 0.02 0.19 0.94 -0.75 4.32 4.71 3h9iA1 LYS 376 HB2 0.03 -0.04 0.19 -0.04 1.87 2.00 3h9iA1 LYS 376 HB3 0.03 0.01 0.05 -0.04 1.79 1.85 3h9iA1 LYS 376 HG2 0.02 0.09 0.01 -0.04 1.46 1.54 3h9iA1 LYS 376 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 3h9iA1 LYS 376 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 3h9iA1 LYS 376 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 3h9iA1 LYS 376 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 3h9iA1 LYS 376 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 3h9iA1 VAL 377 H 0.02 1.08 0.64 -0.55 8.24 9.43 3h9iA1 VAL 377 HA 0.01 0.28 0.89 -0.75 4.13 4.56 3h9iA1 VAL 377 HB 0.01 -0.07 -0.27 -0.04 2.12 1.76 3h9iA1 VAL 377 HG13 0.01 0.00 -0.43 -0.04 0.97 0.50 3h9iA1 VAL 377 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 3h9iA1 VAL 378 H -0.01 0.24 0.22 -0.55 8.24 8.14 3h9iA1 VAL 378 HA -0.00 0.03 1.40 -0.75 4.13 4.80 3h9iA1 VAL 378 HB -0.04 -0.01 0.11 -0.04 2.12 2.14 3h9iA1 VAL 378 HG13 -0.07 0.03 0.12 -0.04 0.97 1.01 3h9iA1 VAL 378 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 3h9iA1 SER 379 H -0.00 0.09 0.01 -0.55 8.46 8.02 3h9iA1 SER 379 HA -0.01 0.30 1.08 -0.75 4.49 5.11 3h9iA1 SER 379 HB2 -0.00 0.03 0.10 -0.04 3.95 4.03 3h9iA1 SER 379 HB3 0.00 -0.04 -0.14 -0.04 3.93 3.71 3h9iA1 SER 380 H -0.01 0.29 0.05 -0.55 8.46 8.25 3h9iA1 SER 380 HA -0.01 0.15 0.58 -0.75 4.49 4.46 3h9iA1 SER 380 HB2 -0.00 0.09 -0.08 -0.04 3.95 3.92 3h9iA1 SER 380 HB3 0.00 -0.11 -0.04 -0.04 3.93 3.74 3h9iA1 GLY 381 H -0.01 0.10 0.07 -0.55 8.43 8.04 3h9iA1 GLY 381 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 3h9iA1 GLY 381 HA3 0.02 0.09 0.50 -0.51 4.01 4.10 3h9iA1 LEU 382 H 0.02 0.25 0.13 -0.55 8.37 8.22 3h9iA1 LEU 382 HA -0.08 0.17 0.62 -0.75 4.35 4.30 3h9iA1 LEU 382 HB2 -0.13 0.04 0.02 -0.04 1.64 1.53 3h9iA1 LEU 382 HB3 -0.07 0.08 -0.14 -0.04 1.64 1.47 3h9iA1 LEU 382 HG -0.02 -0.07 -0.05 -0.04 1.64 1.46 3h9iA1 LEU 382 HD13 -0.00 -0.01 -0.27 -0.04 0.93 0.61 3h9iA1 LEU 382 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 3h9iA1 PHE 383 H -0.49 0.29 0.13 -0.55 8.34 7.72 3h9iA1 PHE 383 HA 0.02 0.12 0.77 -0.75 4.62 4.78 3h9iA1 PHE 383 HB2 0.10 -0.06 0.07 -0.04 3.15 3.22 3h9iA1 PHE 383 HB3 0.07 -0.01 -0.13 -0.04 3.06 2.95 3h9iA1 PHE 383 HD2 -0.03 0.18 -0.19 -0.04 7.28 7.20 3h9iA1 PHE 383 HE2 -0.18 0.05 -0.06 -0.04 7.38 7.16 3h9iA1 PHE 383 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.27 3h9iA1 LEU 384 H 0.18 0.08 0.06 -0.55 8.37 8.15 3h9iA1 LEU 384 HA 0.00 0.06 0.44 -0.75 4.35 4.10 3h9iA1 LEU 384 HB2 0.05 0.08 0.04 -0.04 1.64 1.77 3h9iA1 LEU 384 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 3h9iA1 LEU 384 HG 0.16 0.01 -0.18 -0.04 1.64 1.59 3h9iA1 LEU 384 HD13 0.06 0.03 -0.11 -0.04 0.93 0.86 3h9iA1 LEU 384 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 3h9iA1 ILE 385 H 0.00 0.12 0.07 -0.55 8.25 7.89 3h9iA1 ILE 385 HA 0.14 0.31 0.64 -0.75 4.18 4.52 3h9iA1 ILE 385 HB -0.00 -0.04 0.09 -0.04 1.89 1.91 3h9iA1 ILE 385 HG12 0.10 0.10 0.03 -0.04 1.49 1.68 3h9iA1 ILE 385 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.12 3h9iA1 ILE 385 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 3h9iA1 ILE 385 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86