============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 1 0.840 25.080 5.350 44.316 -99.200 -91.000 PHE 4 1.000 17.746 11.330 52.143 -99.200 -91.000 TRP 10 1.040 3.038 10.769 49.928 -99.200 -91.000 TRP6 10 1.020 3.525 9.697 51.978 -99.200 -91.000 TYR 17 0.840 -8.966 8.106 52.160 -99.200 -91.000 TYR 22 0.840 -16.000 9.881 60.454 -99.200 -91.000 HIS 28 0.900 -19.698 8.792 61.915 -99.200 -91.000 PHE 35 1.000 -11.995 14.340 55.240 -99.200 -91.000 PHE 39 1.000 -7.294 11.529 50.334 -99.200 -91.000 TRP 42 1.040 -5.083 16.874 45.393 -99.200 -91.000 TRP6 42 1.020 -3.891 18.675 44.446 -99.200 -91.000 PHE 50 1.000 -4.576 9.958 46.889 -99.200 -91.000 HIS 54 0.900 -13.559 1.340 56.542 -99.200 -91.000 PHE 64 1.000 -12.944 16.404 60.968 -99.200 -91.000 HIS 69 0.900 -3.848 19.810 66.757 -99.200 -91.000 PHE 72 1.000 7.333 20.528 67.816 -99.200 -91.000 TYR 73 0.840 3.541 23.185 63.001 -99.200 -91.000 PHE 75 1.000 -6.035 22.706 63.938 -99.200 -91.000 HIS 84 0.900 -1.894 21.801 61.286 -99.200 -91.000 PHE 86 1.000 2.365 18.104 60.458 -99.200 -91.000 TYR 92 0.840 5.607 14.830 62.034 -99.200 -91.000 HIS 97 0.900 -2.802 16.849 62.577 -99.200 -91.000 PHE 98 1.000 -9.142 18.347 57.403 -99.200 -91.000 TRP 104 1.040 -14.491 21.746 59.986 -99.200 -91.000 TRP6 104 1.020 -12.937 22.657 58.463 -99.200 -91.000 TYR 111 0.840 -13.894 28.542 57.194 -99.200 -91.000 PHE 114 1.000 -14.246 19.091 46.747 -99.200 -91.000 HIS 119 0.900 -4.714 24.996 50.519 -99.200 -91.000 PHE 121 1.000 -7.212 15.102 51.953 -99.200 -91.000 HIS 123 0.900 -0.313 22.748 52.024 -99.200 -91.000 HIS 129 0.900 0.309 27.816 51.943 -99.200 -91.000 PHE 138 1.000 -3.925 33.310 47.124 -99.200 -91.000 TYR 141 0.840 -13.380 28.532 52.456 -99.200 -91.000 TYR 143 0.840 -19.165 27.472 48.413 -99.200 -91.000 PHE 145 1.000 -11.990 22.129 42.759 -99.200 -91.000 TYR 159 0.840 3.421 12.706 43.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i7iA1 TYR 104 HA -0.04 -0.07 0.20 -0.75 4.56 3.90 3i7iA1 TYR 104 HB2 -0.05 -0.01 0.02 -0.04 3.06 2.98 3i7iA1 TYR 104 HB3 -0.03 -0.03 0.04 -0.04 2.98 2.92 3i7iA1 TYR 104 HD2 -0.04 0.02 -0.33 -0.04 7.15 6.75 3i7iA1 TYR 104 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 3i7iA1 ASN 105 H 0.10 0.13 0.12 -0.55 8.53 8.34 3i7iA1 ASN 105 HA -0.03 0.22 1.06 -0.75 4.76 5.25 3i7iA1 ASN 105 HB2 -0.06 -0.07 0.02 -0.04 2.88 2.73 3i7iA1 ASN 105 HB3 -0.07 0.09 -0.02 -0.04 2.79 2.75 3i7iA1 ASN 105 HD21 -0.07 -0.03 -0.04 -0.04 7.03 6.85 3i7iA1 ASN 105 HD22 -0.07 0.01 0.06 -0.04 7.74 7.70 3i7iA1 VAL 106 H -0.02 0.23 0.18 -0.55 8.24 8.08 3i7iA1 VAL 106 HA -0.16 0.12 0.84 -0.75 4.13 4.19 3i7iA1 VAL 106 HB 0.04 -0.00 0.04 -0.04 2.12 2.15 3i7iA1 VAL 106 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 3i7iA1 VAL 106 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.86 3i7iA1 PHE 107 H -0.06 0.07 0.11 -0.55 8.34 7.91 3i7iA1 PHE 107 HA -0.01 0.12 0.49 -0.75 4.62 4.47 3i7iA1 PHE 107 HB2 -0.01 -0.07 0.10 -0.04 3.15 3.13 3i7iA1 PHE 107 HB3 -0.02 0.16 -0.02 -0.04 3.06 3.14 3i7iA1 PHE 107 HD2 -0.02 0.04 0.03 -0.04 7.28 7.29 3i7iA1 PHE 107 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 3i7iA1 PHE 107 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 3i7iA1 PRO 108 HA 0.04 -0.02 0.46 -0.51 4.44 4.40 3i7iA1 PRO 108 HB2 -0.00 0.23 0.10 -0.04 2.28 2.56 3i7iA1 PRO 108 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 3i7iA1 PRO 108 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 3i7iA1 PRO 108 HG3 0.06 0.03 0.12 -0.04 2.03 2.20 3i7iA1 PRO 108 HD2 0.25 0.07 0.20 -0.04 3.68 4.15 3i7iA1 PRO 108 HD3 0.21 0.15 0.26 -0.04 3.65 4.23 3i7iA1 ARG 109 H 0.01 0.10 0.18 -0.55 8.46 8.19 3i7iA1 ARG 109 HA 0.01 0.03 0.30 -0.75 4.34 3.93 3i7iA1 ARG 109 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.99 3i7iA1 ARG 109 HB3 -0.02 0.03 0.08 -0.04 1.80 1.86 3i7iA1 ARG 109 HG2 -0.01 0.01 0.10 -0.04 1.67 1.72 3i7iA1 ARG 109 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 3i7iA1 ARG 109 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3i7iA1 ARG 109 HD3 -0.02 0.06 -0.12 -0.04 3.22 3.10 3i7iA1 THR 110 H -0.04 0.12 -0.38 -0.55 8.28 7.43 3i7iA1 THR 110 HA -0.06 0.14 0.86 -0.75 4.39 4.58 3i7iA1 THR 110 HB -0.08 0.08 0.05 -0.04 4.32 4.33 3i7iA1 THR 110 HG23 -0.04 -0.03 -0.17 -0.04 1.22 0.95 3i7iA1 LEU 111 H -0.09 0.09 0.14 -0.55 8.37 7.95 3i7iA1 LEU 111 HA -0.15 0.05 0.56 -0.75 4.35 4.06 3i7iA1 LEU 111 HB2 -0.11 -0.07 0.22 -0.04 1.64 1.63 3i7iA1 LEU 111 HB3 -0.16 0.05 0.06 -0.04 1.64 1.55 3i7iA1 LEU 111 HG -0.20 0.29 0.03 -0.04 1.64 1.72 3i7iA1 LEU 111 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 3i7iA1 LEU 111 HD23 -0.11 -0.04 0.01 -0.04 0.89 0.72 3i7iA1 LYS 112 H -0.16 0.24 0.26 -0.55 8.42 8.20 3i7iA1 LYS 112 HA -0.14 0.19 0.42 -0.75 4.32 4.04 3i7iA1 LYS 112 HB2 -0.38 -0.01 0.13 -0.04 1.87 1.57 3i7iA1 LYS 112 HB3 -0.27 0.11 -0.17 -0.04 1.79 1.41 3i7iA1 LYS 112 HG2 -0.09 -0.05 -0.08 -0.04 1.46 1.20 3i7iA1 LYS 112 HG3 -0.05 0.11 -0.23 -0.04 1.46 1.25 3i7iA1 LYS 112 HD2 -0.35 0.07 -0.03 -0.04 1.69 1.33 3i7iA1 LYS 112 HD3 -0.14 -0.12 -0.11 -0.04 1.68 1.26 3i7iA1 LYS 112 HE2 -0.09 -0.01 0.06 -0.04 2.99 2.90 3i7iA1 LYS 112 HE3 -0.05 -0.14 -0.01 -0.04 2.99 2.75 3i7iA1 TRP 113 H 0.50 0.23 0.14 -0.55 7.97 8.29 3i7iA1 TRP 113 HA 0.08 -0.00 0.60 -0.75 4.62 4.54 3i7iA1 TRP 113 HB2 0.15 0.08 0.14 -0.04 3.23 3.57 3i7iA1 TRP 113 HB3 0.04 -0.05 0.08 -0.04 3.23 3.25 3i7iA1 TRP 113 HD1 0.08 0.03 0.07 -0.04 7.22 7.36 3i7iA1 TRP 113 HE1 0.05 0.31 -0.02 -0.04 10.20 10.51 3i7iA1 TRP 113 HE3 0.02 -0.13 0.08 -0.04 7.59 7.51 3i7iA1 TRP 113 HZ2 0.03 0.15 -0.06 -0.04 7.44 7.52 3i7iA1 TRP 113 HZ3 -0.01 -0.07 0.00 -0.04 7.13 7.02 3i7iA1 TRP 113 HH2 -0.01 0.30 0.09 -0.04 7.19 7.53 3i7iA1 SER 114 H 0.36 0.09 0.20 -0.55 8.46 8.56 3i7iA1 SER 114 HA 0.13 0.16 0.44 -0.75 4.49 4.47 3i7iA1 SER 114 HB2 0.10 -0.03 0.07 -0.04 3.95 4.04 3i7iA1 SER 114 HB3 0.10 0.04 0.11 -0.04 3.93 4.14 3i7iA1 LYS 115 H 0.23 0.13 -0.22 -0.55 8.42 8.01 3i7iA1 LYS 115 HA 0.05 0.17 0.85 -0.75 4.32 4.63 3i7iA1 LYS 115 HB2 -0.03 -0.10 0.06 -0.04 1.87 1.76 3i7iA1 LYS 115 HB3 0.03 0.02 -0.08 -0.04 1.79 1.72 3i7iA1 LYS 115 HG2 0.12 -0.14 0.03 -0.04 1.46 1.43 3i7iA1 LYS 115 HG3 -0.10 0.09 -0.24 -0.04 1.46 1.17 3i7iA1 LYS 115 HD2 -0.07 0.07 0.04 -0.04 1.69 1.69 3i7iA1 LYS 115 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3i7iA1 LYS 115 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3i7iA1 LYS 115 HE3 -0.28 0.02 0.04 -0.04 2.99 2.73 3i7iA1 MET 116 H -0.02 0.10 0.14 -0.55 8.47 8.15 3i7iA1 MET 116 HA -0.10 0.20 0.56 -0.75 4.52 4.42 3i7iA1 MET 116 HB2 -0.05 -0.09 0.13 -0.04 2.15 2.09 3i7iA1 MET 116 HB3 -0.09 0.22 0.07 -0.04 2.03 2.19 3i7iA1 MET 116 HG2 0.02 -0.05 -0.01 -0.04 2.63 2.55 3i7iA1 MET 116 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 3i7iA1 MET 116 HE3 0.14 0.05 0.01 -0.04 2.10 2.26 3i7iA1 ASN 117 H -0.11 -0.01 -0.04 -0.55 8.53 7.82 3i7iA1 ASN 117 HA -0.26 0.23 0.91 -0.75 4.76 4.88 3i7iA1 ASN 117 HB2 -0.12 -0.05 0.14 -0.04 2.88 2.81 3i7iA1 ASN 117 HB3 -0.14 0.03 -0.00 -0.04 2.79 2.63 3i7iA1 ASN 117 HD21 -0.06 0.03 0.01 -0.04 7.03 6.97 3i7iA1 ASN 117 HD22 -0.06 -0.02 0.05 -0.04 7.74 7.67 3i7iA1 LEU 118 H -0.43 0.74 0.40 -0.55 8.37 8.53 3i7iA1 LEU 118 HA -0.40 0.11 0.91 -0.75 4.35 4.22 3i7iA1 LEU 118 HB2 -0.47 0.02 0.02 -0.04 1.64 1.17 3i7iA1 LEU 118 HB3 -0.55 -0.02 0.01 -0.04 1.64 1.04 3i7iA1 LEU 118 HG -0.52 0.03 -0.37 -0.04 1.64 0.74 3i7iA1 LEU 118 HD13 -0.53 0.02 -0.08 -0.04 0.93 0.30 3i7iA1 LEU 118 HD23 -1.16 0.01 -0.08 -0.04 0.89 -0.37 3i7iA1 THR 119 H -0.30 0.11 0.25 -0.55 8.28 7.79 3i7iA1 THR 119 HA -0.20 0.30 1.13 -0.75 4.39 4.87 3i7iA1 THR 119 HB -0.15 0.05 -0.01 -0.04 4.32 4.17 3i7iA1 THR 119 HG23 -0.14 0.02 -0.15 -0.04 1.22 0.91 3i7iA1 TYR 120 H -0.37 0.83 0.43 -0.55 8.29 8.63 3i7iA1 TYR 120 HA -0.15 0.18 1.03 -0.75 4.56 4.86 3i7iA1 TYR 120 HB2 -0.15 0.13 0.07 -0.04 3.06 3.07 3i7iA1 TYR 120 HB3 -0.54 0.01 -0.15 -0.04 2.98 2.25 3i7iA1 TYR 120 HD2 -0.42 -0.00 -0.31 -0.04 7.15 6.38 3i7iA1 TYR 120 HE2 -0.05 0.00 -0.20 -0.04 6.85 6.56 3i7iA1 ARG 121 H 0.08 0.57 0.20 -0.55 8.46 8.76 3i7iA1 ARG 121 HA -0.07 0.25 0.93 -0.75 4.34 4.70 3i7iA1 ARG 121 HB2 -0.05 -0.04 -0.31 -0.04 1.90 1.46 3i7iA1 ARG 121 HB3 0.01 -0.08 -0.04 -0.04 1.80 1.65 3i7iA1 ARG 121 HG2 0.03 -0.01 -0.59 -0.04 1.67 1.06 3i7iA1 ARG 121 HG3 -0.00 0.17 -0.37 -0.04 1.67 1.42 3i7iA1 ARG 121 HD2 0.02 -0.03 -0.54 -0.04 3.22 2.63 3i7iA1 ARG 121 HD3 0.03 -0.05 -0.17 -0.04 3.22 2.99 3i7iA1 ILE 122 H 0.06 0.20 0.09 -0.55 8.25 8.05 3i7iA1 ILE 122 HA -0.00 0.11 0.85 -0.75 4.18 4.38 3i7iA1 ILE 122 HB -0.01 -0.01 0.15 -0.04 1.89 1.98 3i7iA1 ILE 122 HG12 0.22 0.02 -0.05 -0.04 1.49 1.63 3i7iA1 ILE 122 HG13 0.26 -0.05 -0.05 -0.04 1.21 1.33 3i7iA1 ILE 122 HG23 -0.28 0.00 -0.08 -0.04 0.93 0.53 3i7iA1 ILE 122 HD13 0.36 -0.01 -0.04 -0.04 0.88 1.15 3i7iA1 VAL 123 H 0.04 1.08 0.48 -0.55 8.24 9.29 3i7iA1 VAL 123 HA 0.07 0.06 0.33 -0.75 4.13 3.83 3i7iA1 VAL 123 HB 0.09 -0.02 0.14 -0.04 2.12 2.29 3i7iA1 VAL 123 HG13 0.08 -0.02 -0.03 -0.04 0.97 0.96 3i7iA1 VAL 123 HG23 0.07 0.02 0.01 -0.04 0.95 1.00 3i7iA1 ASN 124 H 0.06 0.19 0.17 -0.55 8.53 8.41 3i7iA1 ASN 124 HA 0.15 0.17 0.49 -0.75 4.76 4.81 3i7iA1 ASN 124 HB2 0.11 -0.05 0.20 -0.04 2.88 3.11 3i7iA1 ASN 124 HB3 0.11 0.13 0.04 -0.04 2.79 3.03 3i7iA1 ASN 124 HD21 0.13 0.19 0.08 -0.04 7.03 7.40 3i7iA1 ASN 124 HD22 0.10 0.01 0.02 -0.04 7.74 7.83 3i7iA1 TYR 125 H 0.12 0.22 0.16 -0.55 8.29 8.24 3i7iA1 TYR 125 HA -0.31 0.17 1.00 -0.75 4.56 4.66 3i7iA1 TYR 125 HB2 -0.40 -0.01 0.01 -0.04 3.06 2.62 3i7iA1 TYR 125 HB3 -0.45 0.12 -0.04 -0.04 2.98 2.58 3i7iA1 TYR 125 HD2 -0.16 -0.03 -0.11 -0.04 7.15 6.81 3i7iA1 TYR 125 HE2 0.09 0.08 -0.05 -0.04 6.85 6.93 3i7iA1 THR 126 H -1.12 0.08 0.11 -0.55 8.28 6.81 3i7iA1 THR 126 HA -0.38 0.17 0.62 -0.75 4.39 4.05 3i7iA1 THR 126 HB -1.18 0.05 0.07 -0.04 4.32 3.22 3i7iA1 THR 126 HG23 -0.38 -0.04 -0.02 -0.04 1.22 0.75 3i7iA1 PRO 127 HA -0.04 0.13 0.49 -0.51 4.44 4.51 3i7iA1 PRO 127 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 3i7iA1 PRO 127 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 3i7iA1 PRO 127 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 3i7iA1 PRO 127 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 3i7iA1 PRO 127 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 3i7iA1 PRO 127 HD3 -0.06 0.16 0.29 -0.04 3.65 4.01 3i7iA1 ASP 128 H 0.00 0.05 -0.11 -0.55 8.40 7.79 3i7iA1 ASP 128 HA 0.01 0.05 0.27 -0.75 4.63 4.21 3i7iA1 ASP 128 HB2 0.11 -0.04 0.14 -0.04 2.71 2.87 3i7iA1 ASP 128 HB3 0.05 0.08 0.09 -0.04 2.70 2.88 3i7iA1 MET 129 H -0.04 0.10 -0.23 -0.55 8.47 7.75 3i7iA1 MET 129 HA 0.00 0.13 0.78 -0.75 4.52 4.67 3i7iA1 MET 129 HB2 -0.05 0.02 -0.07 -0.04 2.15 2.01 3i7iA1 MET 129 HB3 -0.01 -0.13 0.02 -0.04 2.03 1.86 3i7iA1 MET 129 HG2 0.03 -0.06 -0.12 -0.04 2.63 2.44 3i7iA1 MET 129 HG3 0.06 0.09 -0.23 -0.04 2.56 2.44 3i7iA1 MET 129 HE3 -0.03 -0.01 -0.32 -0.04 2.10 1.70 3i7iA1 THR 130 H -0.00 0.02 0.14 -0.55 8.28 7.90 3i7iA1 THR 130 HA 0.03 0.29 0.56 -0.75 4.39 4.52 3i7iA1 THR 130 HB 0.03 -0.02 0.19 -0.04 4.32 4.48 3i7iA1 THR 130 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 3i7iA1 HIS 131 H 0.18 0.21 0.16 -0.55 8.41 8.41 3i7iA1 HIS 131 HA -0.32 0.14 0.38 -0.75 4.63 4.08 3i7iA1 HIS 131 HB2 -0.19 -0.04 0.14 -0.04 3.26 3.12 3i7iA1 HIS 131 HB3 -0.40 0.07 0.03 -0.04 3.20 2.86 3i7iA1 HIS 131 HD2 -0.19 -0.06 0.09 -0.04 6.97 6.77 3i7iA1 HIS 131 HE1 -0.19 0.04 0.00 -0.04 7.75 7.56 3i7iA1 SER 132 H 0.05 0.07 -0.16 -0.55 8.46 7.87 3i7iA1 SER 132 HA 0.08 0.13 0.35 -0.75 4.49 4.30 3i7iA1 SER 132 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 3i7iA1 SER 132 HB3 0.02 -0.07 0.07 -0.04 3.93 3.92 3i7iA1 GLU 133 H 0.02 0.04 -0.17 -0.55 8.60 7.94 3i7iA1 GLU 133 HA -0.00 0.08 0.39 -0.75 4.29 4.01 3i7iA1 GLU 133 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 3i7iA1 GLU 133 HB3 -0.01 0.02 0.03 -0.04 1.99 1.98 3i7iA1 GLU 133 HG2 0.00 0.09 0.06 -0.04 2.34 2.45 3i7iA1 GLU 133 HG3 0.01 -0.09 0.12 -0.04 2.34 2.33 3i7iA1 VAL 134 H 0.00 0.56 -0.27 -0.55 8.24 7.98 3i7iA1 VAL 134 HA -0.28 -0.03 0.33 -0.75 4.13 3.40 3i7iA1 VAL 134 HB 0.24 0.15 0.08 -0.04 2.12 2.55 3i7iA1 VAL 134 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 3i7iA1 VAL 134 HG23 -0.11 -0.02 -0.07 -0.04 0.95 0.70 3i7iA1 GLU 135 H 0.13 0.49 -0.18 -0.55 8.60 8.49 3i7iA1 GLU 135 HA 0.26 0.06 0.47 -0.75 4.29 4.33 3i7iA1 GLU 135 HB2 0.16 0.04 0.10 -0.04 2.09 2.34 3i7iA1 GLU 135 HB3 0.22 -0.03 0.05 -0.04 1.99 2.20 3i7iA1 GLU 135 HG2 0.36 -0.01 -0.00 -0.04 2.34 2.65 3i7iA1 GLU 135 HG3 0.45 0.06 0.04 -0.04 2.34 2.85 3i7iA1 LYS 136 H 0.04 0.54 -0.12 -0.55 8.42 8.33 3i7iA1 LYS 136 HA 0.07 0.06 0.51 -0.75 4.32 4.21 3i7iA1 LYS 136 HB2 -0.00 0.05 0.17 -0.04 1.87 2.05 3i7iA1 LYS 136 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 3i7iA1 LYS 136 HG2 0.04 -0.01 0.01 -0.04 1.46 1.47 3i7iA1 LYS 136 HG3 0.04 0.13 0.03 -0.04 1.46 1.62 3i7iA1 LYS 136 HD2 0.01 -0.07 -0.08 -0.04 1.69 1.50 3i7iA1 LYS 136 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3i7iA1 LYS 136 HE2 0.02 0.03 -0.03 -0.04 2.99 2.98 3i7iA1 LYS 136 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.84 3i7iA1 ALA 137 H -0.08 0.62 -0.08 -0.55 8.40 8.31 3i7iA1 ALA 137 HA 0.01 0.02 0.43 -0.75 4.34 4.04 3i7iA1 ALA 137 HB3 -0.20 0.00 -0.01 -0.04 1.41 1.17 3i7iA1 PHE 138 H -0.07 0.41 -0.28 -0.55 8.34 7.83 3i7iA1 PHE 138 HA 0.04 0.05 0.43 -0.75 4.62 4.39 3i7iA1 PHE 138 HB2 0.10 0.06 0.09 -0.04 3.15 3.36 3i7iA1 PHE 138 HB3 0.01 0.01 -0.07 -0.04 3.06 2.96 3i7iA1 PHE 138 HD2 -0.04 -0.02 -0.10 -0.04 7.28 7.08 3i7iA1 PHE 138 HE2 -0.50 -0.01 -0.08 -0.04 7.38 6.75 3i7iA1 PHE 138 HZ -1.16 -0.03 -0.09 -0.04 7.32 5.99 3i7iA1 LYS 139 H 0.24 0.57 -0.10 -0.55 8.42 8.57 3i7iA1 LYS 139 HA 0.30 0.04 0.46 -0.75 4.32 4.37 3i7iA1 LYS 139 HB2 0.24 0.02 0.13 -0.04 1.87 2.22 3i7iA1 LYS 139 HB3 0.15 0.04 0.20 -0.04 1.79 2.14 3i7iA1 LYS 139 HG2 0.13 -0.00 -0.15 -0.04 1.46 1.39 3i7iA1 LYS 139 HG3 0.20 -0.01 0.01 -0.04 1.46 1.62 3i7iA1 LYS 139 HD2 0.17 -0.01 0.01 -0.04 1.69 1.82 3i7iA1 LYS 139 HD3 0.12 -0.03 -0.01 -0.04 1.68 1.71 3i7iA1 LYS 139 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 3i7iA1 LYS 139 HE3 0.13 0.03 -0.00 -0.04 2.99 3.10 3i7iA1 LYS 140 H 0.12 0.59 -0.17 -0.55 8.42 8.40 3i7iA1 LYS 140 HA 0.09 0.02 0.42 -0.75 4.32 4.09 3i7iA1 LYS 140 HB2 -0.07 0.15 0.15 -0.04 1.87 2.06 3i7iA1 LYS 140 HB3 -0.06 0.03 0.08 -0.04 1.79 1.81 3i7iA1 LYS 140 HG2 -0.38 0.00 -0.06 -0.04 1.46 0.98 3i7iA1 LYS 140 HG3 -0.13 -0.01 0.03 -0.04 1.46 1.31 3i7iA1 LYS 140 HD2 -0.28 -0.02 -0.02 -0.04 1.69 1.33 3i7iA1 LYS 140 HD3 -0.85 -0.05 -0.02 -0.04 1.68 0.71 3i7iA1 LYS 140 HE2 -0.65 0.03 -0.04 -0.04 2.99 2.29 3i7iA1 LYS 140 HE3 -0.25 0.01 -0.01 -0.04 2.99 2.70 3i7iA1 ALA 141 H 0.30 0.56 -0.14 -0.55 8.40 8.57 3i7iA1 ALA 141 HA 0.14 -0.02 0.44 -0.75 4.34 4.14 3i7iA1 ALA 141 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 3i7iA1 PHE 142 H 0.08 0.60 -0.21 -0.55 8.34 8.26 3i7iA1 PHE 142 HA -0.10 0.06 0.47 -0.75 4.62 4.30 3i7iA1 PHE 142 HB2 -0.17 0.12 0.12 -0.04 3.15 3.19 3i7iA1 PHE 142 HB3 -0.45 -0.06 -0.05 -0.04 3.06 2.46 3i7iA1 PHE 142 HD2 -1.27 0.03 -0.12 -0.04 7.28 5.88 3i7iA1 PHE 142 HE2 -1.39 -0.00 -0.13 -0.04 7.38 5.81 3i7iA1 PHE 142 HZ -1.17 0.03 -0.11 -0.04 7.32 6.03 3i7iA1 LYS 143 H 0.22 0.46 -0.18 -0.55 8.42 8.37 3i7iA1 LYS 143 HA 0.24 -0.01 0.39 -0.75 4.32 4.19 3i7iA1 LYS 143 HB2 0.16 0.07 0.12 -0.04 1.87 2.18 3i7iA1 LYS 143 HB3 0.13 0.08 0.10 -0.04 1.79 2.07 3i7iA1 LYS 143 HG2 0.11 0.00 -0.05 -0.04 1.46 1.48 3i7iA1 LYS 143 HG3 0.13 -0.01 0.05 -0.04 1.46 1.58 3i7iA1 LYS 143 HD2 0.09 -0.03 -0.02 -0.04 1.69 1.69 3i7iA1 LYS 143 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.68 3i7iA1 LYS 143 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 3i7iA1 LYS 143 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 3i7iA1 VAL 144 H 0.13 0.48 -0.24 -0.55 8.24 8.06 3i7iA1 VAL 144 HA 0.02 -0.02 0.44 -0.75 4.13 3.82 3i7iA1 VAL 144 HB -0.34 0.31 0.10 -0.04 2.12 2.16 3i7iA1 VAL 144 HG13 -0.78 -0.03 -0.19 -0.04 0.97 -0.07 3i7iA1 VAL 144 HG23 0.09 0.02 0.03 -0.04 0.95 1.05 3i7iA1 TRP 145 H 0.23 0.35 -0.39 -0.55 7.97 7.62 3i7iA1 TRP 145 HA 0.16 0.10 0.50 -0.75 4.62 4.62 3i7iA1 TRP 145 HB2 0.23 0.10 -0.00 -0.04 3.23 3.51 3i7iA1 TRP 145 HB3 0.22 -0.00 -0.04 -0.04 3.23 3.36 3i7iA1 TRP 145 HD1 0.04 0.09 -0.01 -0.04 7.22 7.30 3i7iA1 TRP 145 HE1 0.01 0.28 0.07 -0.04 10.20 10.51 3i7iA1 TRP 145 HE3 0.13 0.04 -0.07 -0.04 7.59 7.65 3i7iA1 TRP 145 HZ2 -0.04 0.08 -0.05 -0.04 7.44 7.40 3i7iA1 TRP 145 HZ3 0.08 0.03 -0.11 -0.04 7.13 7.09 3i7iA1 TRP 145 HH2 0.01 -0.12 -0.05 -0.04 7.19 6.99 3i7iA1 SER 146 H 0.40 0.30 0.02 -0.55 8.46 8.63 3i7iA1 SER 146 HA 0.26 0.07 0.54 -0.75 4.49 4.60 3i7iA1 SER 146 HB2 0.16 0.28 0.15 -0.04 3.95 4.49 3i7iA1 SER 146 HB3 0.54 -0.09 -0.02 -0.04 3.93 4.33 3i7iA1 ASP 147 H 0.17 0.39 -0.24 -0.55 8.40 8.17 3i7iA1 ASP 147 HA 0.09 0.02 0.38 -0.75 4.63 4.36 3i7iA1 ASP 147 HB2 0.07 0.19 0.08 -0.04 2.71 3.01 3i7iA1 ASP 147 HB3 0.06 -0.07 0.04 -0.04 2.70 2.68 3i7iA1 VAL 148 H 0.16 0.20 -0.70 -0.55 8.24 7.34 3i7iA1 VAL 148 HA 0.08 0.22 0.91 -0.75 4.13 4.59 3i7iA1 VAL 148 HB 0.10 -0.08 0.13 -0.04 2.12 2.23 3i7iA1 VAL 148 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 3i7iA1 VAL 148 HG23 0.19 -0.01 -0.08 -0.04 0.95 1.01 3i7iA1 THR 149 H 0.13 0.41 -0.03 -0.55 8.28 8.24 3i7iA1 THR 149 HA 0.13 0.27 0.31 -0.75 4.39 4.34 3i7iA1 THR 149 HB 0.13 0.02 0.06 -0.04 4.32 4.49 3i7iA1 THR 149 HG23 0.27 -0.00 -0.30 -0.04 1.22 1.14 3i7iA1 PRO 150 HA 0.02 0.10 0.71 -0.51 4.44 4.76 3i7iA1 PRO 150 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 3i7iA1 PRO 150 HB3 0.02 -0.09 0.15 -0.04 2.02 2.06 3i7iA1 PRO 150 HG2 0.08 0.12 0.10 -0.04 2.03 2.29 3i7iA1 PRO 150 HG3 0.06 -0.21 0.06 -0.04 2.03 1.90 3i7iA1 PRO 150 HD2 0.11 0.12 0.13 -0.04 3.68 3.99 3i7iA1 PRO 150 HD3 0.12 0.30 -0.13 -0.04 3.65 3.90 3i7iA1 LEU 151 H -0.02 0.09 -0.48 -0.55 8.37 7.42 3i7iA1 LEU 151 HA -0.25 0.16 0.60 -0.75 4.35 4.10 3i7iA1 LEU 151 HB2 -0.10 -0.01 -0.04 -0.04 1.64 1.46 3i7iA1 LEU 151 HB3 -0.69 -0.01 -0.04 -0.04 1.64 0.86 3i7iA1 LEU 151 HG -0.23 -0.04 -0.01 -0.04 1.64 1.33 3i7iA1 LEU 151 HD13 -0.30 0.02 -0.06 -0.04 0.93 0.55 3i7iA1 LEU 151 HD23 -0.60 -0.01 0.03 -0.04 0.89 0.27 3i7iA1 ASN 152 H -0.41 0.61 0.35 -0.55 8.53 8.52 3i7iA1 ASN 152 HA -0.18 0.14 0.86 -0.75 4.76 4.83 3i7iA1 ASN 152 HB2 -0.19 -0.07 0.08 -0.04 2.88 2.67 3i7iA1 ASN 152 HB3 -0.13 -0.04 -0.05 -0.04 2.79 2.53 3i7iA1 ASN 152 HD21 -0.05 -0.01 -0.07 -0.04 7.03 6.87 3i7iA1 ASN 152 HD22 -0.09 -0.09 -0.07 -0.04 7.74 7.46 3i7iA1 PHE 153 H 0.01 0.19 0.10 -0.55 8.34 8.10 3i7iA1 PHE 153 HA -0.22 0.33 1.04 -0.75 4.62 5.02 3i7iA1 PHE 153 HB2 -0.09 -0.04 0.06 -0.04 3.15 3.04 3i7iA1 PHE 153 HB3 -0.43 -0.01 -0.09 -0.04 3.06 2.49 3i7iA1 PHE 153 HD2 -0.23 -0.02 -0.17 -0.04 7.28 6.82 3i7iA1 PHE 153 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.18 3i7iA1 PHE 153 HZ 0.00 0.06 -0.15 -0.04 7.32 7.19 3i7iA1 THR 154 H -0.13 0.64 0.38 -0.55 8.28 8.62 3i7iA1 THR 154 HA -0.10 0.17 1.01 -0.75 4.39 4.71 3i7iA1 THR 154 HB -0.15 -0.04 -0.01 -0.04 4.32 4.08 3i7iA1 THR 154 HG23 -0.10 0.02 -0.00 -0.04 1.22 1.10 3i7iA1 ARG 155 H -0.26 0.15 0.17 -0.55 8.46 7.97 3i7iA1 ARG 155 HA -0.97 0.33 1.05 -0.75 4.34 4.00 3i7iA1 ARG 155 HB2 -0.79 -0.01 -0.00 -0.04 1.90 1.05 3i7iA1 ARG 155 HB3 -0.31 -0.06 0.11 -0.04 1.80 1.51 3i7iA1 ARG 155 HG2 -0.50 0.07 -0.35 -0.04 1.67 0.84 3i7iA1 ARG 155 HG3 -0.59 0.04 0.02 -0.04 1.67 1.09 3i7iA1 ARG 155 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 3i7iA1 ARG 155 HD3 -0.21 -0.05 -0.07 -0.04 3.22 2.85 3i7iA1 LEU 156 H -0.35 0.69 0.31 -0.55 8.37 8.47 3i7iA1 LEU 156 HA -0.09 0.08 0.84 -0.75 4.35 4.43 3i7iA1 LEU 156 HB2 -0.10 -0.01 -0.16 -0.04 1.64 1.32 3i7iA1 LEU 156 HB3 -0.05 0.16 -0.01 -0.04 1.64 1.70 3i7iA1 LEU 156 HG -0.14 -0.05 -0.18 -0.04 1.64 1.23 3i7iA1 LEU 156 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.62 3i7iA1 LEU 156 HD23 -0.09 0.00 -0.25 -0.04 0.89 0.51 3i7iA1 HIS 157 H 0.12 0.10 0.15 -0.55 8.41 8.24 3i7iA1 HIS 157 HA 0.03 0.18 0.75 -0.75 4.63 4.84 3i7iA1 HIS 157 HB2 0.01 -0.03 0.11 -0.04 3.26 3.31 3i7iA1 HIS 157 HB3 0.04 0.01 0.06 -0.04 3.20 3.27 3i7iA1 HIS 157 HD2 0.09 0.00 0.01 -0.04 6.97 7.03 3i7iA1 HIS 157 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 3i7iA1 ASP 158 H 0.07 0.09 0.05 -0.55 8.40 8.06 3i7iA1 ASP 158 HA 0.06 0.23 0.60 -0.75 4.63 4.77 3i7iA1 ASP 158 HB2 0.06 -0.07 -0.06 -0.04 2.71 2.59 3i7iA1 ASP 158 HB3 0.04 -0.03 0.04 -0.04 2.70 2.72 3i7iA1 GLY 159 H 0.03 0.13 0.10 -0.55 8.43 8.14 3i7iA1 GLY 159 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 3i7iA1 GLY 159 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 3i7iA1 ILE 160 H -0.00 0.17 0.11 -0.55 8.25 7.97 3i7iA1 ILE 160 HA 0.01 0.18 0.93 -0.75 4.18 4.54 3i7iA1 ILE 160 HB 0.01 -0.05 0.11 -0.04 1.89 1.91 3i7iA1 ILE 160 HG12 0.02 0.09 -0.28 -0.04 1.49 1.28 3i7iA1 ILE 160 HG13 0.01 -0.07 -0.10 -0.04 1.21 1.01 3i7iA1 ILE 160 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 3i7iA1 ILE 160 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 3i7iA1 ALA 161 H 0.00 0.17 0.00 -0.55 8.40 8.02 3i7iA1 ALA 161 HA -0.07 0.15 0.75 -0.75 4.34 4.42 3i7iA1 ALA 161 HB3 -0.06 0.04 -0.45 -0.04 1.41 0.89 3i7iA1 ASP 162 H -0.15 0.05 0.24 -0.55 8.40 7.99 3i7iA1 ASP 162 HA -0.06 0.09 0.52 -0.75 4.63 4.43 3i7iA1 ASP 162 HB2 -0.45 -0.03 0.24 -0.04 2.71 2.42 3i7iA1 ASP 162 HB3 -1.03 0.11 0.11 -0.04 2.70 1.85 3i7iA1 ILE 163 H -0.06 0.37 -0.04 -0.55 8.25 7.98 3i7iA1 ILE 163 HA 0.11 0.31 0.79 -0.75 4.18 4.63 3i7iA1 ILE 163 HB -0.00 -0.16 0.11 -0.04 1.89 1.80 3i7iA1 ILE 163 HG12 0.18 0.25 -0.16 -0.04 1.49 1.72 3i7iA1 ILE 163 HG13 -0.16 -0.20 -0.42 -0.04 1.21 0.39 3i7iA1 ILE 163 HG23 0.07 0.11 -0.10 -0.04 0.93 0.97 3i7iA1 ILE 163 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 3i7iA1 MET 164 H 0.09 0.27 -0.03 -0.55 8.47 8.25 3i7iA1 MET 164 HA 0.06 0.06 0.75 -0.75 4.52 4.64 3i7iA1 MET 164 HB2 0.12 -0.00 0.07 -0.04 2.15 2.30 3i7iA1 MET 164 HB3 0.09 -0.01 0.04 -0.04 2.03 2.12 3i7iA1 MET 164 HG2 0.07 0.12 -0.04 -0.04 2.63 2.74 3i7iA1 MET 164 HG3 0.08 0.01 0.01 -0.04 2.56 2.61 3i7iA1 MET 164 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 3i7iA1 ILE 165 H 0.06 0.68 0.49 -0.55 8.25 8.92 3i7iA1 ILE 165 HA 0.09 0.38 1.06 -0.75 4.18 4.96 3i7iA1 ILE 165 HB -0.10 -0.08 0.19 -0.04 1.89 1.87 3i7iA1 ILE 165 HG12 0.05 0.06 -0.13 -0.04 1.49 1.42 3i7iA1 ILE 165 HG13 0.02 0.10 -0.30 -0.04 1.21 0.99 3i7iA1 ILE 165 HG23 -0.48 -0.02 -0.10 -0.04 0.93 0.30 3i7iA1 ILE 165 HD13 -0.40 -0.03 -0.14 -0.04 0.88 0.28 3i7iA1 SER 166 H 0.14 0.54 0.36 -0.55 8.46 8.95 3i7iA1 SER 166 HA 0.14 -0.01 0.71 -0.75 4.49 4.58 3i7iA1 SER 166 HB2 0.13 0.05 0.05 -0.04 3.95 4.14 3i7iA1 SER 166 HB3 0.12 0.02 -0.08 -0.04 3.93 3.95 3i7iA1 PHE 167 H 0.35 0.17 0.09 -0.55 8.34 8.39 3i7iA1 PHE 167 HA 0.06 0.27 1.00 -0.75 4.62 5.20 3i7iA1 PHE 167 HB2 0.01 -0.00 -0.11 -0.04 3.15 3.00 3i7iA1 PHE 167 HB3 0.01 0.00 -0.03 -0.04 3.06 3.00 3i7iA1 PHE 167 HD2 -0.15 0.06 -0.21 -0.04 7.28 6.93 3i7iA1 PHE 167 HE2 -0.56 0.05 -0.05 -0.04 7.38 6.78 3i7iA1 PHE 167 HZ -0.46 -0.00 -0.05 -0.04 7.32 6.76 3i7iA1 GLY 168 H 0.07 0.60 0.32 -0.55 8.43 8.88 3i7iA1 GLY 168 HA2 0.11 0.11 0.60 -0.51 4.01 4.31 3i7iA1 GLY 168 HA3 0.05 0.11 0.18 -0.51 4.01 3.84 3i7iA1 ILE 169 H 0.12 0.27 0.09 -0.55 8.25 8.17 3i7iA1 ILE 169 HA 0.16 0.11 0.97 -0.75 4.18 4.66 3i7iA1 ILE 169 HB 0.10 -0.02 0.00 -0.04 1.89 1.94 3i7iA1 ILE 169 HG12 0.09 -0.01 0.02 -0.04 1.49 1.54 3i7iA1 ILE 169 HG13 0.10 0.05 -0.16 -0.04 1.21 1.15 3i7iA1 ILE 169 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.71 3i7iA1 ILE 169 HD13 0.06 0.02 -0.06 -0.04 0.88 0.85 3i7iA1 LYS 170 H 0.22 0.02 -0.01 -0.55 8.42 8.09 3i7iA1 LYS 170 HA 0.18 0.44 0.30 -0.75 4.32 4.48 3i7iA1 LYS 170 HB2 0.11 0.07 0.02 -0.04 1.87 2.03 3i7iA1 LYS 170 HB3 0.09 0.06 0.14 -0.04 1.79 2.04 3i7iA1 LYS 170 HG2 0.10 -0.16 -0.16 -0.04 1.46 1.20 3i7iA1 LYS 170 HG3 0.07 0.05 -0.06 -0.04 1.46 1.47 3i7iA1 LYS 170 HD2 0.07 0.06 -0.01 -0.04 1.69 1.77 3i7iA1 LYS 170 HD3 0.11 0.06 -0.07 -0.04 1.68 1.74 3i7iA1 LYS 170 HE2 0.05 0.09 -0.10 -0.04 2.99 2.99 3i7iA1 LYS 170 HE3 0.07 -0.12 -0.05 -0.04 2.99 2.85 3i7iA1 GLU 171 H 0.10 0.11 0.21 -0.55 8.60 8.48 3i7iA1 GLU 171 HA 0.03 0.03 0.72 -0.75 4.29 4.31 3i7iA1 GLU 171 HB2 0.03 0.01 0.19 -0.04 2.09 2.28 3i7iA1 GLU 171 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 3i7iA1 GLU 171 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 3i7iA1 GLU 171 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 3i7iA1 HIS 172 H -0.36 -0.00 0.12 -0.55 8.41 7.62 3i7iA1 HIS 172 HA -0.01 0.22 0.85 -0.75 4.63 4.93 3i7iA1 HIS 172 HB2 -0.04 0.01 -0.01 -0.04 3.26 3.19 3i7iA1 HIS 172 HB3 0.05 0.08 -0.40 -0.04 3.20 2.89 3i7iA1 HIS 172 HD2 -0.51 0.03 -0.28 -0.04 6.97 6.17 3i7iA1 HIS 172 HE1 -0.64 0.21 -0.12 -0.04 7.75 7.16 3i7iA1 GLY 173 H -0.25 -0.04 0.10 -0.55 8.43 7.69 3i7iA1 GLY 173 HA2 -0.15 0.02 0.23 -0.51 4.01 3.60 3i7iA1 GLY 173 HA3 -0.13 0.25 0.78 -0.51 4.01 4.40 3i7iA1 ASP 174 H -0.36 0.02 0.11 -0.55 8.40 7.63 3i7iA1 ASP 174 HA -0.44 0.16 0.31 -0.75 4.63 3.90 3i7iA1 ASP 174 HB2 -0.05 -0.07 0.15 -0.04 2.71 2.70 3i7iA1 ASP 174 HB3 -0.15 0.26 -0.09 -0.04 2.70 2.68 3i7iA1 PHE 175 H -0.05 0.22 0.07 -0.55 8.34 8.03 3i7iA1 PHE 175 HA -0.27 0.15 0.59 -0.75 4.62 4.34 3i7iA1 PHE 175 HB2 -0.62 0.03 0.08 -0.04 3.15 2.59 3i7iA1 PHE 175 HB3 -0.65 0.04 0.18 -0.04 3.06 2.58 3i7iA1 PHE 175 HD2 -0.13 0.03 0.00 -0.04 7.28 7.14 3i7iA1 PHE 175 HE2 -0.06 0.01 -0.03 -0.04 7.38 7.25 3i7iA1 PHE 175 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.19 3i7iA1 TYR 176 H -0.03 0.00 -0.62 -0.55 8.29 7.09 3i7iA1 TYR 176 HA -0.03 0.26 0.86 -0.75 4.56 4.90 3i7iA1 TYR 176 HB2 -0.31 -0.05 -0.01 -0.04 3.06 2.65 3i7iA1 TYR 176 HB3 -0.20 0.06 -0.03 -0.04 2.98 2.77 3i7iA1 TYR 176 HD2 -0.06 -0.04 -0.10 -0.04 7.15 6.91 3i7iA1 TYR 176 HE2 0.07 0.00 -0.05 -0.04 6.85 6.83 3i7iA1 PRO 177 HA 0.07 0.12 0.31 -0.51 4.44 4.43 3i7iA1 PRO 177 HB2 0.07 0.10 -0.13 -0.04 2.28 2.28 3i7iA1 PRO 177 HB3 0.06 -0.10 -0.25 -0.04 2.02 1.69 3i7iA1 PRO 177 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 3i7iA1 PRO 177 HG3 -0.03 -0.02 -0.03 -0.04 2.03 1.90 3i7iA1 PRO 177 HD2 0.01 0.13 0.06 -0.04 3.68 3.83 3i7iA1 PRO 177 HD3 -0.06 0.17 -0.36 -0.04 3.65 3.35 3i7iA1 PHE 178 H 0.20 0.47 0.17 -0.55 8.34 8.63 3i7iA1 PHE 178 HA 0.11 0.19 0.67 -0.75 4.62 4.84 3i7iA1 PHE 178 HB2 0.02 -0.20 0.07 -0.04 3.15 3.00 3i7iA1 PHE 178 HB3 0.02 -0.06 0.15 -0.04 3.06 3.13 3i7iA1 PHE 178 HD2 -0.20 0.01 -0.24 -0.04 7.28 6.80 3i7iA1 PHE 178 HE2 -0.44 -0.05 -0.34 -0.04 7.38 6.51 3i7iA1 PHE 178 HZ -0.54 0.09 -0.43 -0.04 7.32 6.39 3i7iA1 ASP 179 H 0.22 0.25 0.13 -0.55 8.40 8.45 3i7iA1 ASP 179 HA 0.11 0.17 0.84 -0.75 4.63 4.99 3i7iA1 ASP 179 HB2 0.07 0.01 0.15 -0.04 2.71 2.89 3i7iA1 ASP 179 HB3 0.10 0.04 -0.15 -0.04 2.70 2.64 3i7iA1 GLY 180 H 0.10 -0.13 0.00 -0.55 8.43 7.86 3i7iA1 GLY 180 HA2 0.04 -0.08 0.34 -0.51 4.01 3.80 3i7iA1 GLY 180 HA3 0.03 0.20 0.75 -0.51 4.01 4.48 3i7iA1 PRO 181 HA -0.06 -0.01 0.24 -0.51 4.44 4.11 3i7iA1 PRO 181 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 3i7iA1 PRO 181 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 3i7iA1 PRO 181 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.08 3i7iA1 PRO 181 HG3 -0.01 0.09 0.13 -0.04 2.03 2.19 3i7iA1 PRO 181 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 3i7iA1 PRO 181 HD3 0.01 0.01 0.26 -0.04 3.65 3.88 3i7iA1 SER 182 H -0.08 -0.01 0.06 -0.55 8.46 7.89 3i7iA1 SER 182 HA -0.03 -0.02 0.31 -0.75 4.49 3.99 3i7iA1 SER 182 HB2 0.00 -0.08 -0.14 -0.04 3.95 3.69 3i7iA1 SER 182 HB3 -0.00 0.24 -0.02 -0.04 3.93 4.11 3i7iA1 GLY 183 H -0.00 0.08 0.10 -0.55 8.43 8.07 3i7iA1 GLY 183 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 3i7iA1 GLY 183 HA3 0.02 0.18 0.82 -0.51 4.01 4.52 3i7iA1 LEU 184 H 0.06 0.15 0.08 -0.55 8.37 8.12 3i7iA1 LEU 184 HA 0.04 0.07 0.51 -0.75 4.35 4.22 3i7iA1 LEU 184 HB2 0.30 -0.05 0.01 -0.04 1.64 1.86 3i7iA1 LEU 184 HB3 0.20 0.06 0.04 -0.04 1.64 1.90 3i7iA1 LEU 184 HG 0.11 -0.04 0.11 -0.04 1.64 1.78 3i7iA1 LEU 184 HD13 0.17 0.02 -0.03 -0.04 0.93 1.05 3i7iA1 LEU 184 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 3i7iA1 LEU 185 H -0.04 0.19 0.25 -0.55 8.37 8.23 3i7iA1 LEU 185 HA -0.23 0.12 0.75 -0.75 4.35 4.24 3i7iA1 LEU 185 HB2 -0.09 0.07 0.07 -0.04 1.64 1.65 3i7iA1 LEU 185 HB3 -0.34 -0.07 0.08 -0.04 1.64 1.26 3i7iA1 LEU 185 HG -0.22 0.11 0.10 -0.04 1.64 1.58 3i7iA1 LEU 185 HD13 -0.47 -0.01 0.03 -0.04 0.93 0.44 3i7iA1 LEU 185 HD23 -0.86 -0.01 -0.11 -0.04 0.89 -0.14 3i7iA1 ALA 186 H 0.06 0.22 0.15 -0.55 8.40 8.28 3i7iA1 ALA 186 HA -0.12 0.08 0.62 -0.75 4.34 4.16 3i7iA1 ALA 186 HB3 -0.32 0.05 -0.05 -0.04 1.41 1.05 3i7iA1 HIS 187 H -0.34 0.65 0.40 -0.55 8.41 8.57 3i7iA1 HIS 187 HA -0.13 0.11 0.41 -0.75 4.63 4.27 3i7iA1 HIS 187 HB2 -0.40 0.05 0.11 -0.04 3.26 2.98 3i7iA1 HIS 187 HB3 -0.14 0.10 0.07 -0.04 3.20 3.19 3i7iA1 HIS 187 HD2 -0.07 -0.00 -0.19 -0.04 6.97 6.66 3i7iA1 HIS 187 HE1 0.46 -0.07 -0.18 -0.04 7.75 7.93 3i7iA1 ALA 188 H -0.21 0.32 0.21 -0.55 8.40 8.18 3i7iA1 ALA 188 HA -0.05 0.30 0.95 -0.75 4.34 4.79 3i7iA1 ALA 188 HB3 0.04 0.01 -0.15 -0.04 1.41 1.27 3i7iA1 PHE 189 H 0.32 0.55 0.17 -0.55 8.34 8.83 3i7iA1 PHE 189 HA -0.10 0.11 0.74 -0.75 4.62 4.61 3i7iA1 PHE 189 HB2 0.10 0.14 0.24 -0.04 3.15 3.59 3i7iA1 PHE 189 HB3 0.10 0.03 0.05 -0.04 3.06 3.20 3i7iA1 PHE 189 HD2 -0.00 0.13 0.01 -0.04 7.28 7.37 3i7iA1 PHE 189 HE2 -0.10 -0.05 -0.11 -0.04 7.38 7.08 3i7iA1 PHE 189 HZ -0.09 -0.15 -0.10 -0.04 7.32 6.94 3i7iA1 PRO 190 HA -0.03 0.37 0.33 -0.51 4.44 4.60 3i7iA1 PRO 190 HB2 -0.11 0.06 -0.06 -0.04 2.28 2.13 3i7iA1 PRO 190 HB3 -0.09 0.04 0.08 -0.04 2.02 2.02 3i7iA1 PRO 190 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.96 3i7iA1 PRO 190 HG3 -0.10 0.04 0.08 -0.04 2.03 2.01 3i7iA1 PRO 190 HD2 0.12 0.05 0.11 -0.04 3.68 3.92 3i7iA1 PRO 190 HD3 -0.03 0.07 0.25 -0.04 3.65 3.91 3i7iA1 PRO 191 HA -0.98 0.08 0.30 -0.51 4.44 3.34 3i7iA1 PRO 191 HB2 -0.69 -0.06 -0.27 -0.04 2.28 1.21 3i7iA1 PRO 191 HB3 -2.24 -0.05 -0.15 -0.04 2.02 -0.46 3i7iA1 PRO 191 HG2 -0.26 0.14 -0.38 -0.04 2.03 1.49 3i7iA1 PRO 191 HG3 -0.34 0.30 0.03 -0.04 2.03 1.97 3i7iA1 PRO 191 HD2 -0.20 0.02 -0.05 -0.04 3.68 3.42 3i7iA1 PRO 191 HD3 -0.10 0.19 -0.11 -0.04 3.65 3.59 3i7iA1 GLY 192 H -0.89 0.30 0.15 -0.55 8.43 7.44 3i7iA1 GLY 192 HA2 -0.30 -0.02 0.33 -0.51 4.01 3.51 3i7iA1 GLY 192 HA3 -0.27 0.11 0.50 -0.51 4.01 3.83 3i7iA1 PRO 193 HA -0.00 0.10 0.35 -0.51 4.44 4.38 3i7iA1 PRO 193 HB2 -0.10 -0.01 -0.01 -0.04 2.28 2.12 3i7iA1 PRO 193 HB3 -0.03 0.01 0.14 -0.04 2.02 2.09 3i7iA1 PRO 193 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 3i7iA1 PRO 193 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 3i7iA1 PRO 193 HD2 -0.19 0.11 0.12 -0.04 3.68 3.67 3i7iA1 PRO 193 HD3 -0.15 0.15 0.24 -0.04 3.65 3.85 3i7iA1 ASN 194 H -0.04 0.08 0.17 -0.55 8.53 8.20 3i7iA1 ASN 194 HA -0.03 0.01 0.39 -0.75 4.76 4.38 3i7iA1 ASN 194 HB2 -0.35 0.13 -0.26 -0.04 2.88 2.36 3i7iA1 ASN 194 HB3 -0.13 -0.12 0.22 -0.04 2.79 2.73 3i7iA1 ASN 194 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 3i7iA1 ASN 194 HD22 -0.11 -0.00 -0.13 -0.04 7.74 7.46 3i7iA1 TYR 195 H -0.43 0.07 0.19 -0.55 8.29 7.56 3i7iA1 TYR 195 HA -0.07 0.11 0.55 -0.75 4.56 4.40 3i7iA1 TYR 195 HB2 -0.54 -0.01 0.16 -0.04 3.06 2.63 3i7iA1 TYR 195 HB3 -0.21 -0.03 0.11 -0.04 2.98 2.80 3i7iA1 TYR 195 HD2 -0.55 -0.01 -0.09 -0.04 7.15 6.46 3i7iA1 TYR 195 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 3i7iA1 GLY 196 H -0.27 0.42 -0.66 -0.55 8.43 7.37 3i7iA1 GLY 196 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 3i7iA1 GLY 196 HA3 -0.14 0.12 0.15 -0.51 4.01 3.63 3i7iA1 GLY 197 H 0.17 0.33 -0.13 -0.55 8.43 8.26 3i7iA1 GLY 197 HA2 0.30 0.16 0.41 -0.51 4.01 4.37 3i7iA1 GLY 197 HA3 0.60 0.08 0.62 -0.51 4.01 4.80 3i7iA1 ASP 198 H 0.20 0.38 -0.32 -0.55 8.40 8.11 3i7iA1 ASP 198 HA 0.12 0.03 0.51 -0.75 4.63 4.54 3i7iA1 ASP 198 HB2 0.05 0.05 0.13 -0.04 2.71 2.89 3i7iA1 ASP 198 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 3i7iA1 ALA 199 H 0.07 0.54 0.33 -0.55 8.40 8.79 3i7iA1 ALA 199 HA -0.11 0.23 1.18 -0.75 4.34 4.89 3i7iA1 ALA 199 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 3i7iA1 HIS 200 H -0.24 1.03 0.45 -0.55 8.41 9.10 3i7iA1 HIS 200 HA -0.06 0.21 1.03 -0.75 4.63 5.06 3i7iA1 HIS 200 HB2 -0.16 -0.01 0.05 -0.04 3.26 3.10 3i7iA1 HIS 200 HB3 0.10 -0.04 -0.11 -0.04 3.20 3.10 3i7iA1 HIS 200 HD2 0.13 0.11 -0.22 -0.04 6.97 6.94 3i7iA1 HIS 200 HE1 0.15 -0.01 -0.19 -0.04 7.75 7.65 3i7iA1 PHE 201 H -0.03 0.48 0.35 -0.55 8.34 8.58 3i7iA1 PHE 201 HA -0.32 0.19 1.11 -0.75 4.62 4.84 3i7iA1 PHE 201 HB2 -1.26 -0.05 0.09 -0.04 3.15 1.89 3i7iA1 PHE 201 HB3 -1.09 0.02 -0.02 -0.04 3.06 1.93 3i7iA1 PHE 201 HD2 -0.80 0.09 -0.09 -0.04 7.28 6.43 3i7iA1 PHE 201 HE2 -0.36 0.01 -0.21 -0.04 7.38 6.78 3i7iA1 PHE 201 HZ -0.52 0.02 -0.11 -0.04 7.32 6.67 3i7iA1 ASP 202 H -0.38 0.62 0.24 -0.55 8.40 8.34 3i7iA1 ASP 202 HA -0.88 0.28 0.59 -0.75 4.63 3.86 3i7iA1 ASP 202 HB2 -1.42 0.06 -0.03 -0.04 2.71 1.28 3i7iA1 ASP 202 HB3 -0.29 0.05 0.20 -0.04 2.70 2.62 3i7iA1 ASP 203 H 0.02 0.46 0.18 -0.55 8.40 8.51 3i7iA1 ASP 203 HA 0.44 0.14 0.53 -0.75 4.63 4.98 3i7iA1 ASP 203 HB2 0.18 -0.02 -0.05 -0.04 2.71 2.79 3i7iA1 ASP 203 HB3 0.12 0.01 -0.04 -0.04 2.70 2.74 3i7iA1 ASP 204 H -0.00 0.03 -0.45 -0.55 8.40 7.44 3i7iA1 ASP 204 HA 0.02 0.19 0.79 -0.75 4.63 4.88 3i7iA1 ASP 204 HB2 -0.01 0.03 -0.15 -0.04 2.71 2.54 3i7iA1 ASP 204 HB3 -0.01 0.01 -0.18 -0.04 2.70 2.47 3i7iA1 GLU 205 H -0.04 0.32 -0.23 -0.55 8.60 8.11 3i7iA1 GLU 205 HA -0.22 0.06 0.74 -0.75 4.29 4.12 3i7iA1 GLU 205 HB2 -1.09 0.10 -0.01 -0.04 2.09 1.05 3i7iA1 GLU 205 HB3 -0.84 -0.04 0.05 -0.04 1.99 1.12 3i7iA1 GLU 205 HG2 -0.24 0.02 0.06 -0.04 2.34 2.13 3i7iA1 GLU 205 HG3 -0.65 0.02 0.08 -0.04 2.34 1.76 3i7iA1 THR 206 H -0.27 0.13 0.12 -0.55 8.28 7.71 3i7iA1 THR 206 HA -0.13 0.19 0.93 -0.75 4.39 4.62 3i7iA1 THR 206 HB -0.15 -0.06 0.17 -0.04 4.32 4.23 3i7iA1 THR 206 HG23 -0.07 -0.01 -0.21 -0.04 1.22 0.88 3i7iA1 TRP 207 H 0.11 0.17 0.09 -0.55 7.97 7.79 3i7iA1 TRP 207 HA 0.05 0.27 0.95 -0.75 4.62 5.14 3i7iA1 TRP 207 HB2 0.00 -0.09 0.07 -0.04 3.23 3.17 3i7iA1 TRP 207 HB3 0.02 -0.02 -0.00 -0.04 3.23 3.19 3i7iA1 TRP 207 HD1 0.07 -0.03 -0.04 -0.04 7.22 7.18 3i7iA1 TRP 207 HE1 0.06 0.43 -0.11 -0.04 10.20 10.54 3i7iA1 TRP 207 HE3 0.03 -0.00 -0.18 -0.04 7.59 7.40 3i7iA1 TRP 207 HZ2 -0.16 0.16 0.16 -0.04 7.44 7.55 3i7iA1 TRP 207 HZ3 -0.03 -0.02 -0.17 -0.04 7.13 6.86 3i7iA1 TRP 207 HH2 -0.14 0.02 -0.09 -0.04 7.19 6.94 3i7iA1 THR 208 H 0.23 0.87 0.41 -0.55 8.28 9.24 3i7iA1 THR 208 HA 0.08 0.19 0.92 -0.75 4.39 4.83 3i7iA1 THR 208 HB 0.02 -0.20 0.02 -0.04 4.32 4.12 3i7iA1 THR 208 HG23 -0.02 0.09 -0.34 -0.04 1.22 0.91 3i7iA1 SER 209 H 0.04 0.20 0.11 -0.55 8.46 8.26 3i7iA1 SER 209 HA 0.09 0.10 0.87 -0.75 4.49 4.80 3i7iA1 SER 209 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 3i7iA1 SER 209 HB3 0.02 0.02 0.11 -0.04 3.93 4.03 3i7iA1 SER 210 H 0.05 -0.00 -0.28 -0.55 8.46 7.68 3i7iA1 SER 210 HA 0.09 0.27 0.81 -0.75 4.49 4.90 3i7iA1 SER 210 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.06 3i7iA1 SER 210 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 3i7iA1 SER 211 H -0.12 0.04 0.09 -0.55 8.46 7.92 3i7iA1 SER 211 HA -1.08 0.17 0.67 -0.75 4.49 3.50 3i7iA1 SER 211 HB2 -0.49 0.05 -0.06 -0.04 3.95 3.40 3i7iA1 SER 211 HB3 -0.75 0.06 -0.01 -0.04 3.93 3.19 3i7iA1 LYS 212 H -0.15 -0.03 0.07 -0.55 8.42 7.76 3i7iA1 LYS 212 HA -0.16 0.06 0.43 -0.75 4.32 3.90 3i7iA1 LYS 212 HB2 -0.08 -0.06 0.07 -0.04 1.87 1.76 3i7iA1 LYS 212 HB3 -0.09 0.05 0.00 -0.04 1.79 1.71 3i7iA1 LYS 212 HG2 -0.09 -0.07 0.09 -0.04 1.46 1.36 3i7iA1 LYS 212 HG3 -0.06 0.04 0.04 -0.04 1.46 1.43 3i7iA1 LYS 212 HD2 -0.08 0.03 0.03 -0.04 1.69 1.63 3i7iA1 LYS 212 HD3 -0.12 0.03 0.02 -0.04 1.68 1.57 3i7iA1 LYS 212 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 3i7iA1 LYS 212 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 3i7iA1 GLY 213 H -0.20 0.07 0.17 -0.55 8.43 7.93 3i7iA1 GLY 213 HA2 -0.26 -0.03 0.32 -0.51 4.01 3.53 3i7iA1 GLY 213 HA3 -0.16 0.07 0.55 -0.51 4.01 3.96 3i7iA1 TYR 214 H -0.16 0.56 0.27 -0.55 8.29 8.42 3i7iA1 TYR 214 HA -0.32 0.19 0.92 -0.75 4.56 4.59 3i7iA1 TYR 214 HB2 -0.85 0.10 0.14 -0.04 3.06 2.41 3i7iA1 TYR 214 HB3 -0.43 -0.01 -0.08 -0.04 2.98 2.41 3i7iA1 TYR 214 HD2 -1.19 -0.03 0.02 -0.04 7.15 5.91 3i7iA1 TYR 214 HE2 -0.41 -0.03 0.01 -0.04 6.85 6.39 3i7iA1 ASN 215 H 0.36 0.19 0.06 -0.55 8.53 8.60 3i7iA1 ASN 215 HA 0.24 0.27 0.68 -0.75 4.76 5.21 3i7iA1 ASN 215 HB2 0.45 0.29 0.09 -0.04 2.88 3.66 3i7iA1 ASN 215 HB3 0.48 -0.06 0.19 -0.04 2.79 3.35 3i7iA1 ASN 215 HD21 0.24 0.01 -0.10 -0.04 7.03 7.14 3i7iA1 ASN 215 HD22 0.30 0.34 -0.25 -0.04 7.74 8.09 3i7iA1 LEU 216 H 0.25 0.64 0.36 -0.55 8.37 9.07 3i7iA1 LEU 216 HA 0.23 0.06 0.28 -0.75 4.35 4.16 3i7iA1 LEU 216 HB2 0.10 -0.01 0.05 -0.04 1.64 1.73 3i7iA1 LEU 216 HB3 -0.03 0.00 0.04 -0.04 1.64 1.61 3i7iA1 LEU 216 HG -0.49 0.01 -0.31 -0.04 1.64 0.82 3i7iA1 LEU 216 HD13 -0.85 -0.00 -0.02 -0.04 0.93 0.02 3i7iA1 LEU 216 HD23 -0.64 0.00 -0.07 -0.04 0.89 0.14 3i7iA1 PHE 217 H 0.20 0.12 -0.15 -0.55 8.34 7.96 3i7iA1 PHE 217 HA -0.10 0.15 0.41 -0.75 4.62 4.33 3i7iA1 PHE 217 HB2 -0.07 -0.00 0.13 -0.04 3.15 3.17 3i7iA1 PHE 217 HB3 -0.03 -0.04 0.10 -0.04 3.06 3.05 3i7iA1 PHE 217 HD2 -0.11 0.02 -0.03 -0.04 7.28 7.13 3i7iA1 PHE 217 HE2 -0.33 0.08 -0.29 -0.04 7.38 6.80 3i7iA1 PHE 217 HZ -0.49 0.07 -0.11 -0.04 7.32 6.75 3i7iA1 LEU 218 H 0.06 0.07 -0.20 -0.55 8.37 7.76 3i7iA1 LEU 218 HA -0.73 0.07 0.30 -0.75 4.35 3.24 3i7iA1 LEU 218 HB2 0.24 0.05 0.12 -0.04 1.64 2.01 3i7iA1 LEU 218 HB3 -0.02 0.10 0.02 -0.04 1.64 1.70 3i7iA1 LEU 218 HG 0.15 -0.08 0.06 -0.04 1.64 1.74 3i7iA1 LEU 218 HD13 -0.01 -0.01 0.12 -0.04 0.93 0.98 3i7iA1 LEU 218 HD23 -0.30 0.01 -0.01 -0.04 0.89 0.55 3i7iA1 VAL 219 H 0.17 0.44 -0.16 -0.55 8.24 8.14 3i7iA1 VAL 219 HA 0.15 0.10 0.38 -0.75 4.13 4.00 3i7iA1 VAL 219 HB 0.30 -0.01 0.01 -0.04 2.12 2.38 3i7iA1 VAL 219 HG13 0.24 0.01 -0.20 -0.04 0.97 0.98 3i7iA1 VAL 219 HG23 0.37 0.04 -0.06 -0.04 0.95 1.26 3i7iA1 ALA 220 H -0.03 0.58 -0.14 -0.55 8.40 8.26 3i7iA1 ALA 220 HA -0.27 -0.02 0.40 -0.75 4.34 3.69 3i7iA1 ALA 220 HB3 -0.29 0.00 0.06 -0.04 1.41 1.14 3i7iA1 ALA 221 H -0.39 0.78 -0.01 -0.55 8.40 8.24 3i7iA1 ALA 221 HA 0.04 0.05 0.36 -0.75 4.34 4.05 3i7iA1 ALA 221 HB3 -0.50 0.01 0.06 -0.04 1.41 0.94 3i7iA1 HIS 222 H 0.03 0.41 -0.41 -0.55 8.41 7.90 3i7iA1 HIS 222 HA 0.15 -0.03 0.30 -0.75 4.63 4.30 3i7iA1 HIS 222 HB2 0.05 0.05 0.07 -0.04 3.26 3.40 3i7iA1 HIS 222 HB3 0.03 0.10 0.14 -0.04 3.20 3.43 3i7iA1 HIS 222 HD2 0.15 -0.05 -0.39 -0.04 6.97 6.63 3i7iA1 HIS 222 HE1 0.15 0.01 -0.69 -0.04 7.75 7.17 3i7iA1 GLU 223 H 0.02 0.62 0.00 -0.55 8.60 8.70 3i7iA1 GLU 223 HA 0.19 0.01 0.37 -0.75 4.29 4.11 3i7iA1 GLU 223 HB2 -0.30 0.03 0.08 -0.04 2.09 1.86 3i7iA1 GLU 223 HB3 -0.16 -0.05 -0.16 -0.04 1.99 1.59 3i7iA1 GLU 223 HG2 -0.00 0.21 -0.09 -0.04 2.34 2.41 3i7iA1 GLU 223 HG3 -0.45 -0.09 -0.20 -0.04 2.34 1.56 3i7iA1 PHE 224 H -0.29 0.83 -0.13 -0.55 8.34 8.20 3i7iA1 PHE 224 HA -0.11 0.01 0.28 -0.75 4.62 4.05 3i7iA1 PHE 224 HB2 -0.03 0.12 -0.07 -0.04 3.15 3.13 3i7iA1 PHE 224 HB3 -0.26 -0.02 -0.09 -0.04 3.06 2.64 3i7iA1 PHE 224 HD2 -0.42 0.02 -0.32 -0.04 7.28 6.52 3i7iA1 PHE 224 HE2 -0.50 -0.02 -0.09 -0.04 7.38 6.73 3i7iA1 PHE 224 HZ -0.93 -0.08 -0.09 -0.04 7.32 6.18 3i7iA1 GLY 225 H -0.02 0.42 -0.40 -0.55 8.43 7.89 3i7iA1 GLY 225 HA2 -1.36 -0.03 0.42 -0.51 4.01 2.53 3i7iA1 GLY 225 HA3 -0.45 0.07 0.24 -0.51 4.01 3.36 3i7iA1 HIS 226 H -0.30 0.36 -0.27 -0.55 8.41 7.65 3i7iA1 HIS 226 HA -0.14 0.30 0.50 -0.75 4.63 4.53 3i7iA1 HIS 226 HB2 -0.08 0.15 0.12 -0.04 3.26 3.42 3i7iA1 HIS 226 HB3 -0.12 0.01 -0.13 -0.04 3.20 2.91 3i7iA1 HIS 226 HD2 0.05 -0.12 -0.02 -0.04 6.97 6.84 3i7iA1 HIS 226 HE1 -0.51 -0.17 -0.20 -0.04 7.75 6.83 3i7iA1 SER 227 H 0.08 0.31 -0.17 -0.55 8.46 8.14 3i7iA1 SER 227 HA 0.17 0.22 0.26 -0.75 4.49 4.39 3i7iA1 SER 227 HB2 0.17 0.06 0.05 -0.04 3.95 4.19 3i7iA1 SER 227 HB3 0.29 -0.00 0.10 -0.04 3.93 4.28 3i7iA1 LEU 228 H -0.03 0.34 -0.70 -0.55 8.37 7.43 3i7iA1 LEU 228 HA 0.43 0.06 0.63 -0.75 4.35 4.71 3i7iA1 LEU 228 HB2 -0.18 0.08 0.06 -0.04 1.64 1.56 3i7iA1 LEU 228 HB3 0.23 -0.06 0.11 -0.04 1.64 1.87 3i7iA1 LEU 228 HG -0.01 0.16 -0.11 -0.04 1.64 1.64 3i7iA1 LEU 228 HD13 -0.30 -0.03 -0.11 -0.04 0.93 0.44 3i7iA1 LEU 228 HD23 0.27 -0.01 -0.12 -0.04 0.89 0.99 3i7iA1 GLY 229 H -0.01 0.44 -0.09 -0.55 8.43 8.22 3i7iA1 GLY 229 HA2 -0.07 -0.07 0.29 -0.51 4.01 3.66 3i7iA1 GLY 229 HA3 -0.05 0.33 0.94 -0.51 4.01 4.72 3i7iA1 LEU 230 H -0.11 0.44 0.10 -0.55 8.37 8.25 3i7iA1 LEU 230 HA -0.04 0.07 0.88 -0.75 4.35 4.50 3i7iA1 LEU 230 HB2 -0.26 0.02 -0.09 -0.04 1.64 1.27 3i7iA1 LEU 230 HB3 -0.09 0.03 -0.06 -0.04 1.64 1.49 3i7iA1 LEU 230 HG -0.17 0.06 -0.11 -0.04 1.64 1.38 3i7iA1 LEU 230 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 3i7iA1 LEU 230 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 3i7iA1 ASP 231 H -0.02 0.09 0.05 -0.55 8.40 7.98 3i7iA1 ASP 231 HA 0.01 0.17 0.72 -0.75 4.63 4.78 3i7iA1 ASP 231 HB2 -0.04 0.04 0.07 -0.04 2.71 2.74 3i7iA1 ASP 231 HB3 -0.01 0.04 0.05 -0.04 2.70 2.75 3i7iA1 HIS 232 H -0.05 0.06 0.12 -0.55 8.41 7.99 3i7iA1 HIS 232 HA 0.11 0.29 0.58 -0.75 4.63 4.86 3i7iA1 HIS 232 HB2 0.06 -0.10 0.13 -0.04 3.26 3.30 3i7iA1 HIS 232 HB3 0.07 0.12 0.10 -0.04 3.20 3.44 3i7iA1 HIS 232 HD2 0.31 0.18 -0.11 -0.04 6.97 7.30 3i7iA1 HIS 232 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.69 3i7iA1 SER 233 H 0.25 0.34 -0.09 -0.55 8.46 8.41 3i7iA1 SER 233 HA 0.14 0.15 0.68 -0.75 4.49 4.70 3i7iA1 SER 233 HB2 0.16 0.05 -0.06 -0.04 3.95 4.06 3i7iA1 SER 233 HB3 0.24 0.05 -0.18 -0.04 3.93 4.00 3i7iA1 LYS 234 H 0.13 0.08 0.14 -0.55 8.42 8.22 3i7iA1 LYS 234 HA 0.28 0.25 0.83 -0.75 4.32 4.93 3i7iA1 LYS 234 HB2 0.11 0.02 0.10 -0.04 1.87 2.06 3i7iA1 LYS 234 HB3 0.10 0.05 0.04 -0.04 1.79 1.94 3i7iA1 LYS 234 HG2 0.07 -0.02 0.04 -0.04 1.46 1.51 3i7iA1 LYS 234 HG3 0.06 -0.01 -0.31 -0.04 1.46 1.16 3i7iA1 LYS 234 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 3i7iA1 LYS 234 HD3 0.05 0.03 -0.00 -0.04 1.68 1.72 3i7iA1 LYS 234 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 3i7iA1 LYS 234 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 3i7iA1 ASP 235 H 0.10 -0.03 0.02 -0.55 8.40 7.94 3i7iA1 ASP 235 HA -0.08 0.20 0.53 -0.75 4.63 4.52 3i7iA1 ASP 235 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 3i7iA1 ASP 235 HB3 0.02 -0.08 0.15 -0.04 2.70 2.75 3i7iA1 PRO 236 HA -2.41 0.13 0.30 -0.51 4.44 1.95 3i7iA1 PRO 236 HB2 -0.30 0.00 -0.00 -0.04 2.28 1.93 3i7iA1 PRO 236 HB3 -0.50 0.05 0.13 -0.04 2.02 1.65 3i7iA1 PRO 236 HG2 -0.18 0.00 0.09 -0.04 2.03 1.91 3i7iA1 PRO 236 HG3 -0.31 0.12 0.12 -0.04 2.03 1.92 3i7iA1 PRO 236 HD2 -0.18 0.03 0.19 -0.04 3.68 3.67 3i7iA1 PRO 236 HD3 -0.17 0.33 0.42 -0.04 3.65 4.20 3i7iA1 GLY 237 H -0.21 -0.09 -0.87 -0.55 8.43 6.72 3i7iA1 GLY 237 HA2 -0.09 0.27 0.76 -0.51 4.01 4.44 3i7iA1 GLY 237 HA3 -0.09 -0.04 0.25 -0.51 4.01 3.62 3i7iA1 ALA 238 H -0.05 0.68 0.01 -0.55 8.40 8.50 3i7iA1 ALA 238 HA 0.05 0.01 0.80 -0.75 4.34 4.44 3i7iA1 ALA 238 HB3 0.12 0.01 0.05 -0.04 1.41 1.54 3i7iA1 LEU 239 H 0.10 0.10 0.16 -0.55 8.37 8.19 3i7iA1 LEU 239 HA 0.19 0.13 0.35 -0.75 4.35 4.27 3i7iA1 LEU 239 HB2 0.17 0.01 0.12 -0.04 1.64 1.89 3i7iA1 LEU 239 HB3 0.15 -0.06 0.09 -0.04 1.64 1.79 3i7iA1 LEU 239 HG 0.23 0.06 -0.30 -0.04 1.64 1.59 3i7iA1 LEU 239 HD13 0.12 0.02 0.03 -0.04 0.93 1.06 3i7iA1 LEU 239 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 3i7iA1 MET 240 H 0.19 -0.09 -0.32 -0.55 8.47 7.71 3i7iA1 MET 240 HA -0.05 0.23 0.40 -0.75 4.52 4.35 3i7iA1 MET 240 HB2 0.14 -0.15 -0.02 -0.04 2.15 2.07 3i7iA1 MET 240 HB3 0.03 0.20 0.09 -0.04 2.03 2.31 3i7iA1 MET 240 HG2 0.25 -0.18 -0.05 -0.04 2.63 2.61 3i7iA1 MET 240 HG3 0.07 0.07 -0.05 -0.04 2.56 2.61 3i7iA1 MET 240 HE3 -0.82 0.01 -0.21 -0.04 2.10 1.04 3i7iA1 PHE 241 H 0.35 0.50 -0.67 -0.55 8.34 7.97 3i7iA1 PHE 241 HA 0.09 0.11 0.54 -0.75 4.62 4.60 3i7iA1 PHE 241 HB2 0.06 0.01 0.06 -0.04 3.15 3.25 3i7iA1 PHE 241 HB3 0.06 0.09 -0.01 -0.04 3.06 3.16 3i7iA1 PHE 241 HD2 0.03 0.07 -0.28 -0.04 7.28 7.06 3i7iA1 PHE 241 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 3i7iA1 PHE 241 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.23 3i7iA1 PRO 242 HA -0.40 0.08 0.16 -0.51 4.44 3.77 3i7iA1 PRO 242 HB2 -0.48 -0.02 -0.04 -0.04 2.28 1.69 3i7iA1 PRO 242 HB3 -0.71 -0.01 0.09 -0.04 2.02 1.35 3i7iA1 PRO 242 HG2 -0.44 -0.01 0.07 -0.04 2.03 1.61 3i7iA1 PRO 242 HG3 -0.62 0.03 0.12 -0.04 2.03 1.51 3i7iA1 PRO 242 HD2 -1.57 0.04 0.11 -0.04 3.68 2.22 3i7iA1 PRO 242 HD3 -0.21 0.27 0.31 -0.04 3.65 3.98 3i7iA1 ILE 243 H -0.45 0.09 -0.54 -0.55 8.25 6.80 3i7iA1 ILE 243 HA -0.08 0.09 0.68 -0.75 4.18 4.12 3i7iA1 ILE 243 HB 0.03 0.01 -0.01 -0.04 1.89 1.88 3i7iA1 ILE 243 HG12 -0.15 0.03 -0.13 -0.04 1.49 1.19 3i7iA1 ILE 243 HG13 -0.46 -0.07 -0.13 -0.04 1.21 0.52 3i7iA1 ILE 243 HG23 0.06 0.03 -0.08 -0.04 0.93 0.89 3i7iA1 ILE 243 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.76 3i7iA1 TYR 244 H 0.16 0.06 0.17 -0.55 8.29 8.12 3i7iA1 TYR 244 HA 0.04 0.12 0.32 -0.75 4.56 4.29 3i7iA1 TYR 244 HB2 0.07 0.02 0.10 -0.04 3.06 3.22 3i7iA1 TYR 244 HB3 0.18 -0.04 0.14 -0.04 2.98 3.22 3i7iA1 TYR 244 HD2 0.13 0.03 -0.10 -0.04 7.15 7.16 3i7iA1 TYR 244 HE2 0.08 0.01 -0.02 -0.04 6.85 6.88 3i7iA1 THR 245 H -0.45 0.27 0.20 -0.55 8.28 7.76 3i7iA1 THR 245 HA -0.23 0.08 0.64 -0.75 4.39 4.12 3i7iA1 THR 245 HB -0.08 0.00 0.01 -0.04 4.32 4.22 3i7iA1 THR 245 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 3i7iA1 TYR 246 H -0.06 0.14 0.14 -0.55 8.29 7.96 3i7iA1 TYR 246 HA -0.18 0.13 0.83 -0.75 4.56 4.58 3i7iA1 TYR 246 HB2 0.01 0.02 0.05 -0.04 3.06 3.11 3i7iA1 TYR 246 HB3 -0.03 0.01 0.09 -0.04 2.98 3.01 3i7iA1 TYR 246 HD2 0.09 -0.01 -0.06 -0.04 7.15 7.12 3i7iA1 TYR 246 HE2 0.07 0.06 -0.09 -0.04 6.85 6.84 3i7iA1 THR 247 H -1.01 0.07 0.10 -0.55 8.28 6.89 3i7iA1 THR 247 HA -0.19 0.23 0.70 -0.75 4.39 4.37 3i7iA1 THR 247 HB -0.07 0.03 0.01 -0.04 4.32 4.26 3i7iA1 THR 247 HG23 -0.06 0.04 -0.29 -0.04 1.22 0.87 3i7iA1 PHE 252 HA -0.02 -0.09 0.26 -0.75 4.62 4.02 3i7iA1 PHE 252 HB2 0.08 -0.08 0.09 -0.04 3.15 3.20 3i7iA1 PHE 252 HB3 0.12 -0.01 0.05 -0.04 3.06 3.17 3i7iA1 PHE 252 HD2 0.06 -0.02 -0.12 -0.04 7.28 7.16 3i7iA1 PHE 252 HE2 -0.09 0.03 -0.09 -0.04 7.38 7.19 3i7iA1 PHE 252 HZ -0.20 0.00 -0.09 -0.04 7.32 7.00 3i7iA1 MET 253 H -0.51 0.16 0.09 -0.55 8.47 7.66 3i7iA1 MET 253 HA -0.32 0.19 0.85 -0.75 4.52 4.48 3i7iA1 MET 253 HB2 -0.16 0.01 -0.07 -0.04 2.15 1.90 3i7iA1 MET 253 HB3 -0.23 -0.06 0.02 -0.04 2.03 1.73 3i7iA1 MET 253 HG2 -0.17 0.09 -0.10 -0.04 2.63 2.41 3i7iA1 MET 253 HG3 -0.11 0.04 0.05 -0.04 2.56 2.50 3i7iA1 MET 253 HE3 -0.10 -0.00 -0.09 -0.04 2.10 1.87 3i7iA1 LEU 254 H -0.33 0.19 0.06 -0.55 8.37 7.75 3i7iA1 LEU 254 HA -0.47 0.04 0.40 -0.75 4.35 3.57 3i7iA1 LEU 254 HB2 -0.18 0.04 0.09 -0.04 1.64 1.56 3i7iA1 LEU 254 HB3 -0.17 0.03 0.14 -0.04 1.64 1.60 3i7iA1 LEU 254 HG -0.15 0.04 -0.22 -0.04 1.64 1.26 3i7iA1 LEU 254 HD13 -0.37 -0.02 -0.02 -0.04 0.93 0.49 3i7iA1 LEU 254 HD23 -0.31 0.04 -0.13 -0.04 0.89 0.45 3i7iA1 PRO 255 HA -0.11 0.10 0.49 -0.51 4.44 4.41 3i7iA1 PRO 255 HB2 -0.01 -0.30 0.22 -0.04 2.28 2.14 3i7iA1 PRO 255 HB3 -0.05 0.08 0.21 -0.04 2.02 2.23 3i7iA1 PRO 255 HG2 -0.01 0.01 0.20 -0.04 2.03 2.18 3i7iA1 PRO 255 HG3 -0.11 0.13 0.20 -0.04 2.03 2.21 3i7iA1 PRO 255 HD2 -0.08 -0.03 0.28 -0.04 3.68 3.81 3i7iA1 PRO 255 HD3 -0.41 0.41 0.34 -0.04 3.65 3.94 3i7iA1 ASP 256 H -0.04 0.18 0.21 -0.55 8.40 8.21 3i7iA1 ASP 256 HA -0.00 0.17 0.38 -0.75 4.63 4.42 3i7iA1 ASP 256 HB2 -0.02 0.09 0.14 -0.04 2.71 2.87 3i7iA1 ASP 256 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 3i7iA1 ASP 257 H 0.01 0.07 -0.14 -0.55 8.40 7.79 3i7iA1 ASP 257 HA 0.04 0.15 0.55 -0.75 4.63 4.61 3i7iA1 ASP 257 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 3i7iA1 ASP 257 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 3i7iA1 ASP 258 H 0.06 0.14 -0.31 -0.55 8.40 7.74 3i7iA1 ASP 258 HA 0.21 0.11 0.49 -0.75 4.63 4.68 3i7iA1 ASP 258 HB2 0.03 0.23 0.08 -0.04 2.71 3.00 3i7iA1 ASP 258 HB3 0.28 0.11 0.01 -0.04 2.70 3.05 3i7iA1 VAL 259 H 0.05 0.43 -0.01 -0.55 8.24 8.17 3i7iA1 VAL 259 HA 0.15 0.13 0.42 -0.75 4.13 4.08 3i7iA1 VAL 259 HB 0.03 -0.08 0.15 -0.04 2.12 2.18 3i7iA1 VAL 259 HG13 0.06 0.03 -0.17 -0.04 0.97 0.84 3i7iA1 VAL 259 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 3i7iA1 GLN 260 H 0.07 0.58 -0.13 -0.55 8.47 8.45 3i7iA1 GLN 260 HA 0.07 0.04 0.35 -0.75 4.36 4.06 3i7iA1 GLN 260 HB2 0.05 0.04 0.12 -0.04 2.15 2.31 3i7iA1 GLN 260 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 3i7iA1 GLN 260 HG2 0.04 0.09 0.11 -0.04 2.40 2.60 3i7iA1 GLN 260 HG3 0.03 -0.09 0.02 -0.04 2.39 2.31 3i7iA1 GLN 260 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 3i7iA1 GLN 260 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.64 3i7iA1 GLY 261 H 0.12 0.19 -0.63 -0.55 8.43 7.56 3i7iA1 GLY 261 HA2 0.07 -0.00 0.45 -0.51 4.01 4.01 3i7iA1 GLY 261 HA3 0.11 0.04 0.32 -0.51 4.01 3.97 3i7iA1 ILE 262 H 0.24 0.62 0.05 -0.55 8.25 8.61 3i7iA1 ILE 262 HA 0.16 0.08 0.41 -0.75 4.18 4.08 3i7iA1 ILE 262 HB 0.53 -0.03 0.08 -0.04 1.89 2.42 3i7iA1 ILE 262 HG12 0.46 0.05 -0.05 -0.04 1.49 1.91 3i7iA1 ILE 262 HG13 0.43 -0.05 0.05 -0.04 1.21 1.61 3i7iA1 ILE 262 HG23 0.35 0.05 -0.05 -0.04 0.93 1.23 3i7iA1 ILE 262 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 3i7iA1 GLN 263 H 0.15 0.44 -0.25 -0.55 8.47 8.26 3i7iA1 GLN 263 HA 0.15 0.23 0.36 -0.75 4.36 4.34 3i7iA1 GLN 263 HB2 0.08 -0.03 -0.02 -0.04 2.15 2.14 3i7iA1 GLN 263 HB3 0.08 -0.13 -0.14 -0.04 2.02 1.79 3i7iA1 GLN 263 HG2 0.15 0.25 -0.03 -0.04 2.40 2.72 3i7iA1 GLN 263 HG3 0.13 0.42 0.07 -0.04 2.39 2.96 3i7iA1 GLN 263 HE21 0.06 -0.13 0.00 -0.04 6.97 6.87 3i7iA1 GLN 263 HE22 0.10 0.30 0.12 -0.04 7.69 8.16 3i7iA1 SER 264 H 0.06 0.37 -0.28 -0.55 8.46 8.06 3i7iA1 SER 264 HA 0.02 -0.02 0.50 -0.75 4.49 4.23 3i7iA1 SER 264 HB2 0.00 -0.10 0.08 -0.04 3.95 3.90 3i7iA1 SER 264 HB3 0.03 0.07 0.16 -0.04 3.93 4.15 3i7iA1 LEU 265 H -0.00 0.19 -0.58 -0.55 8.37 7.43 3i7iA1 LEU 265 HA -0.20 0.04 0.56 -0.75 4.35 4.00 3i7iA1 LEU 265 HB2 -0.12 0.17 0.19 -0.04 1.64 1.84 3i7iA1 LEU 265 HB3 -0.96 -0.01 -0.00 -0.04 1.64 0.63 3i7iA1 LEU 265 HG -0.10 -0.07 -0.04 -0.04 1.64 1.38 3i7iA1 LEU 265 HD13 -0.03 0.06 -0.14 -0.04 0.93 0.78 3i7iA1 LEU 265 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 3i7iA1 TYR 266 H 0.12 0.47 0.16 -0.55 8.29 8.49 3i7iA1 TYR 266 HA 0.05 0.17 0.86 -0.75 4.56 4.88 3i7iA1 TYR 266 HB2 0.09 0.09 0.08 -0.04 3.06 3.28 3i7iA1 TYR 266 HB3 0.06 -0.11 0.15 -0.04 2.98 3.04 3i7iA1 TYR 266 HD2 0.09 0.06 0.01 -0.04 7.15 7.27 3i7iA1 TYR 266 HE2 0.13 0.02 0.08 -0.04 6.85 7.04 3i7iA1 GLY 267 H 0.08 0.38 -0.10 -0.55 8.43 8.24 3i7iA1 GLY 267 HA2 0.07 0.09 0.40 -0.51 4.01 4.06 3i7iA1 GLY 267 HA3 0.08 -0.03 0.49 -0.51 4.01 4.03 3i7iA1 PRO 268 HA 0.09 0.27 0.35 -0.51 4.44 4.64 3i7iA1 PRO 268 HB2 0.05 0.15 -0.16 -0.04 2.28 2.28 3i7iA1 PRO 268 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 3i7iA1 PRO 268 HG2 0.04 -0.02 0.07 -0.04 2.03 2.07 3i7iA1 PRO 268 HG3 0.05 -0.01 0.05 -0.04 2.03 2.08 3i7iA1 PRO 268 HD2 0.05 0.08 0.21 -0.04 3.68 3.97 3i7iA1 PRO 268 HD3 0.05 0.08 0.25 -0.04 3.65 3.99 3i7iA1 GLY 269 H 0.07 0.05 -0.24 -0.55 8.43 7.76 3i7iA1 GLY 269 HA2 0.04 -0.03 0.18 -0.51 4.01 3.69 3i7iA1 GLY 269 HA3 0.05 0.18 0.10 -0.51 4.01 3.83 3i7iA1 ASP 270 H 0.03 0.18 0.03 -0.55 8.40 8.10 3i7iA1 ASP 270 HA 0.03 -0.03 0.51 -0.75 4.63 4.38 3i7iA1 ASP 270 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 3i7iA1 ASP 270 HB3 0.03 0.15 0.16 -0.04 2.70 3.00 3i7iA1 GLU 271 H 0.03 0.09 0.10 -0.55 8.60 8.27 3i7iA1 GLU 271 HA 0.03 0.24 0.23 -0.75 4.29 4.05 3i7iA1 GLU 271 HB2 0.02 -0.08 0.09 -0.04 2.09 2.08 3i7iA1 GLU 271 HB3 0.02 -0.03 0.17 -0.04 1.99 2.12 3i7iA1 GLU 271 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 3i7iA1 GLU 271 HG3 0.03 0.16 -0.02 -0.04 2.34 2.48 3i7iA1 ASP 272 H 0.03 0.17 -1.08 -0.55 8.40 6.97 3i7iA1 ASP 272 HA 0.02 0.16 0.30 -0.75 4.63 4.35 3i7iA1 ASP 272 HB2 0.02 0.06 -0.33 -0.04 2.71 2.42 3i7iA1 ASP 272 HB3 0.02 -0.05 -0.08 -0.04 2.70 2.55