============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 13 0.840 68.818 36.094 38.981 -99.200 -91.000 TYR 41 0.840 52.932 20.488 52.617 -99.200 -91.000 PHE 52 1.000 57.546 29.833 39.626 -99.200 -91.000 HIS 68 0.900 44.294 16.572 36.019 -99.200 -91.000 HIS 71 0.900 43.090 21.941 36.686 -99.200 -91.000 TYR 99 0.840 73.797 29.112 51.691 -99.200 -91.000 TYR 116 0.840 67.521 42.905 46.027 -99.200 -91.000 TYR 123 0.840 63.587 53.558 49.827 -99.200 -91.000 TYR 127 0.840 60.379 56.680 60.763 -99.200 -91.000 TRP 130 1.040 66.421 53.673 61.982 -99.200 -91.000 TRP6 130 1.020 68.700 53.328 62.474 -99.200 -91.000 PHE 136 1.000 68.353 42.084 58.941 -99.200 -91.000 PHE 147 1.000 72.070 41.271 51.277 -99.200 -91.000 PHE 177 1.000 71.414 60.721 60.145 -99.200 -91.000 PHE 186 1.000 69.075 65.098 73.501 -99.200 -91.000 TRP 187 1.040 66.949 56.868 74.102 -99.200 -91.000 TRP6 187 1.020 67.629 54.922 75.316 -99.200 -91.000 PHE 189 1.000 71.221 65.030 81.180 -99.200 -91.000 PHE 190 1.000 67.751 65.879 77.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xl3A1 ALA 78 HA 0.03 0.06 0.22 -0.75 4.34 3.89 1xl3A1 ALA 78 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1xl3A1 ARG 79 H 0.03 0.15 0.14 -0.55 8.46 8.23 1xl3A1 ARG 79 HA 0.03 0.18 0.86 -0.75 4.34 4.65 1xl3A1 ARG 79 HB2 0.03 -0.00 0.13 -0.04 1.90 2.02 1xl3A1 ARG 79 HB3 0.03 0.04 -0.03 -0.04 1.80 1.80 1xl3A1 ARG 79 HG2 0.01 0.00 0.12 -0.04 1.67 1.76 1xl3A1 ARG 79 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 1xl3A1 ARG 79 HD2 0.01 0.07 0.00 -0.04 3.22 3.27 1xl3A1 ARG 79 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1xl3A1 VAL 80 H 0.07 0.14 0.05 -0.55 8.24 7.95 1xl3A1 VAL 80 HA 0.21 0.09 0.54 -0.75 4.13 4.21 1xl3A1 VAL 80 HB 0.07 0.10 0.04 -0.04 2.12 2.29 1xl3A1 VAL 80 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 1xl3A1 VAL 80 HG23 0.09 0.03 -0.08 -0.04 0.95 0.95 1xl3A1 SER 81 H 0.06 0.25 -0.30 -0.55 8.46 7.92 1xl3A1 SER 81 HA 0.07 0.09 0.39 -0.75 4.49 4.29 1xl3A1 SER 81 HB2 0.03 0.10 -0.02 -0.04 3.95 4.02 1xl3A1 SER 81 HB3 0.03 0.02 -0.08 -0.04 3.93 3.86 1xl3A1 ASP 82 H 0.04 0.15 -0.47 -0.55 8.40 7.57 1xl3A1 ASP 82 HA 0.02 0.07 0.41 -0.75 4.63 4.37 1xl3A1 ASP 82 HB2 0.02 0.09 0.16 -0.04 2.71 2.94 1xl3A1 ASP 82 HB3 0.01 0.09 0.17 -0.04 2.70 2.93 1xl3A1 VAL 83 H 0.02 0.42 -0.06 -0.55 8.24 8.07 1xl3A1 VAL 83 HA -0.06 0.03 0.31 -0.75 4.13 3.66 1xl3A1 VAL 83 HB -0.13 0.05 0.14 -0.04 2.12 2.14 1xl3A1 VAL 83 HG13 -0.62 0.01 -0.11 -0.04 0.97 0.20 1xl3A1 VAL 83 HG23 -0.09 0.05 0.12 -0.04 0.95 0.99 1xl3A1 GLU 84 H 0.16 0.49 -0.20 -0.55 8.60 8.50 1xl3A1 GLU 84 HA 0.30 0.01 0.43 -0.75 4.29 4.28 1xl3A1 GLU 84 HB2 0.31 0.08 0.13 -0.04 2.09 2.57 1xl3A1 GLU 84 HB3 0.13 0.05 0.10 -0.04 1.99 2.24 1xl3A1 GLU 84 HG2 0.09 -0.00 -0.15 -0.04 2.34 2.23 1xl3A1 GLU 84 HG3 0.14 -0.02 0.02 -0.04 2.34 2.44 1xl3A1 GLU 85 H 0.05 0.47 -0.36 -0.55 8.60 8.21 1xl3A1 GLU 85 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 1xl3A1 GLU 85 HB2 0.02 0.12 0.17 -0.04 2.09 2.35 1xl3A1 GLU 85 HB3 0.00 0.14 0.16 -0.04 1.99 2.25 1xl3A1 GLU 85 HG2 -0.02 -0.01 -0.11 -0.04 2.34 2.15 1xl3A1 GLU 85 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 1xl3A1 GLN 86 H 0.01 0.35 -0.15 -0.55 8.47 8.13 1xl3A1 GLN 86 HA -0.09 0.04 0.47 -0.75 4.36 4.03 1xl3A1 GLN 86 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 1xl3A1 GLN 86 HB3 0.11 -0.02 0.04 -0.04 2.02 2.11 1xl3A1 GLN 86 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1xl3A1 GLN 86 HG3 -0.00 0.12 0.05 -0.04 2.39 2.52 1xl3A1 GLN 86 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.81 1xl3A1 GLN 86 HE22 0.00 0.05 -0.17 -0.04 7.69 7.54 1xl3A1 VAL 87 H 0.04 0.56 -0.05 -0.55 8.24 8.24 1xl3A1 VAL 87 HA 0.16 -0.00 0.38 -0.75 4.13 3.91 1xl3A1 VAL 87 HB 0.12 0.04 0.17 -0.04 2.12 2.42 1xl3A1 VAL 87 HG13 0.13 0.00 -0.11 -0.04 0.97 0.95 1xl3A1 VAL 87 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.86 1xl3A1 ASN 88 H 0.05 0.54 -0.09 -0.55 8.53 8.48 1xl3A1 ASN 88 HA 0.04 0.01 0.23 -0.75 4.76 4.30 1xl3A1 ASN 88 HB2 0.01 0.06 0.04 -0.04 2.88 2.95 1xl3A1 ASN 88 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.70 1xl3A1 ASN 88 HD21 0.06 -0.10 -0.04 -0.04 7.03 6.90 1xl3A1 ASN 88 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.68 1xl3A1 GLN 89 H -0.06 0.38 -0.28 -0.55 8.47 7.96 1xl3A1 GLN 89 HA -0.09 -0.02 0.46 -0.75 4.36 3.96 1xl3A1 GLN 89 HB2 -0.18 -0.09 0.11 -0.04 2.15 1.94 1xl3A1 GLN 89 HB3 -0.16 0.18 0.19 -0.04 2.02 2.19 1xl3A1 GLN 89 HG2 -0.82 0.22 0.08 -0.04 2.40 1.85 1xl3A1 GLN 89 HG3 -0.69 -0.05 -0.17 -0.04 2.39 1.44 1xl3A1 GLN 89 HE21 -0.23 -0.08 0.01 -0.04 6.97 6.63 1xl3A1 GLN 89 HE22 -1.35 0.04 0.01 -0.04 7.69 6.35 1xl3A1 TYR 90 H -0.02 0.40 -0.26 -0.55 8.29 7.85 1xl3A1 TYR 90 HA -0.00 0.04 0.55 -0.75 4.56 4.40 1xl3A1 TYR 90 HB2 -0.00 0.05 -0.00 -0.04 3.06 3.06 1xl3A1 TYR 90 HB3 -0.01 0.19 -0.08 -0.04 2.98 3.03 1xl3A1 TYR 90 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.10 1xl3A1 TYR 90 HE2 -0.01 -0.06 -0.00 -0.04 6.85 6.73 1xl3A1 LEU 91 H 0.10 0.40 0.03 -0.55 8.37 8.35 1xl3A1 LEU 91 HA 0.05 0.16 0.41 -0.75 4.35 4.21 1xl3A1 LEU 91 HB2 0.08 0.08 0.03 -0.04 1.64 1.80 1xl3A1 LEU 91 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.54 1xl3A1 LEU 91 HG 0.01 0.08 0.09 -0.04 1.64 1.77 1xl3A1 LEU 91 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1xl3A1 LEU 91 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 1xl3A1 SER 92 H 0.02 0.33 -0.37 -0.55 8.46 7.89 1xl3A1 SER 92 HA 0.00 0.06 0.47 -0.75 4.49 4.27 1xl3A1 SER 92 HB2 -0.00 -0.10 0.07 -0.04 3.95 3.87 1xl3A1 SER 92 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1xl3A1 VAL 94 HA -0.14 -0.07 0.26 -0.75 4.13 3.43 1xl3A1 VAL 94 HB -0.13 0.02 0.10 -0.04 2.12 2.08 1xl3A1 VAL 94 HG13 -0.52 -0.03 -0.09 -0.04 0.97 0.29 1xl3A1 VAL 94 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.80 1xl3A1 PRO 95 HA -0.04 0.08 0.51 -0.51 4.44 4.49 1xl3A1 PRO 95 HB2 -0.02 -0.09 0.18 -0.04 2.28 2.31 1xl3A1 PRO 95 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1xl3A1 PRO 95 HG2 -0.01 -0.10 0.14 -0.04 2.03 2.02 1xl3A1 PRO 95 HG3 -0.02 0.25 0.17 -0.04 2.03 2.40 1xl3A1 PRO 95 HD2 -0.04 -0.06 0.21 -0.04 3.68 3.76 1xl3A1 PRO 95 HD3 -0.03 0.25 0.63 -0.04 3.65 4.46 1xl3A1 GLU 96 H -0.05 0.41 0.19 -0.55 8.60 8.61 1xl3A1 GLU 96 HA -0.04 0.09 0.47 -0.75 4.29 4.06 1xl3A1 GLU 96 HB2 -0.17 0.07 -0.45 -0.04 2.09 1.50 1xl3A1 GLU 96 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 1xl3A1 GLU 96 HG2 -0.06 -0.05 -0.02 -0.04 2.34 2.17 1xl3A1 GLU 96 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.29 1xl3A1 GLN 101 HA 0.00 -0.09 0.30 -0.75 4.36 3.82 1xl3A1 GLN 101 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 1xl3A1 GLN 101 HB3 0.00 -0.09 0.16 -0.04 2.02 2.06 1xl3A1 GLN 101 HG2 -0.00 0.02 0.04 -0.04 2.40 2.42 1xl3A1 GLN 101 HG3 -0.00 0.05 0.00 -0.04 2.39 2.40 1xl3A1 GLN 101 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1xl3A1 GLN 101 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.67 1xl3A1 ASN 102 H 0.01 0.32 0.11 -0.55 8.53 8.42 1xl3A1 ASN 102 HA 0.02 0.11 0.78 -0.75 4.76 4.92 1xl3A1 ASN 102 HB2 0.02 0.09 0.01 -0.04 2.88 2.96 1xl3A1 ASN 102 HB3 0.04 -0.04 0.10 -0.04 2.79 2.85 1xl3A1 ASN 102 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1xl3A1 ASN 102 HD22 0.00 0.07 -0.03 -0.04 7.74 7.74 1xl3A1 VAL 103 H 0.01 0.10 -0.29 -0.55 8.24 7.51 1xl3A1 VAL 103 HA 0.02 0.12 0.18 -0.75 4.13 3.69 1xl3A1 VAL 103 HB 0.00 -0.01 0.03 -0.04 2.12 2.11 1xl3A1 VAL 103 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.74 1xl3A1 VAL 103 HG23 0.00 0.02 0.06 -0.04 0.95 1.00 1xl3A1 SER 104 H 0.01 0.15 -0.27 -0.55 8.46 7.81 1xl3A1 SER 104 HA 0.00 0.10 0.52 -0.75 4.49 4.35 1xl3A1 SER 104 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 1xl3A1 SER 104 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1xl3A1 GLU 105 H 0.02 0.15 -0.26 -0.55 8.60 7.96 1xl3A1 GLU 105 HA 0.01 -0.00 0.25 -0.75 4.29 3.80 1xl3A1 GLU 105 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 1xl3A1 GLU 105 HB3 0.04 0.16 0.10 -0.04 1.99 2.25 1xl3A1 GLU 105 HG2 0.05 0.01 -0.04 -0.04 2.34 2.32 1xl3A1 GLU 105 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 1xl3A1 LEU 106 H 0.03 0.35 -0.44 -0.55 8.37 7.76 1xl3A1 LEU 106 HA -0.02 0.08 0.51 -0.75 4.35 4.17 1xl3A1 LEU 106 HB2 0.02 0.05 -0.10 -0.04 1.64 1.57 1xl3A1 LEU 106 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 1xl3A1 LEU 106 HG 0.06 0.29 -0.04 -0.04 1.64 1.91 1xl3A1 LEU 106 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.89 1xl3A1 LEU 106 HD23 0.25 -0.04 -0.14 -0.04 0.89 0.92 1xl3A1 LEU 107 H -0.00 0.37 -0.13 -0.55 8.37 8.06 1xl3A1 LEU 107 HA -0.02 0.03 0.46 -0.75 4.35 4.06 1xl3A1 LEU 107 HB2 -0.01 0.05 0.23 -0.04 1.64 1.88 1xl3A1 LEU 107 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1xl3A1 LEU 107 HG -0.00 0.19 0.26 -0.04 1.64 2.04 1xl3A1 LEU 107 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1xl3A1 LEU 107 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1xl3A1 SER 108 H -0.01 0.40 -0.15 -0.55 8.46 8.15 1xl3A1 SER 108 HA -0.02 0.01 0.15 -0.75 4.49 3.88 1xl3A1 SER 108 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 1xl3A1 SER 108 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1xl3A1 LEU 109 H -0.03 0.31 -0.21 -0.55 8.37 7.89 1xl3A1 LEU 109 HA -0.04 -0.02 0.46 -0.75 4.35 3.99 1xl3A1 LEU 109 HB2 -0.03 0.07 0.16 -0.04 1.64 1.80 1xl3A1 LEU 109 HB3 -0.13 0.05 0.09 -0.04 1.64 1.62 1xl3A1 LEU 109 HG -0.17 0.05 -0.08 -0.04 1.64 1.40 1xl3A1 LEU 109 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1xl3A1 LEU 109 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1xl3A1 LEU 110 H -0.08 0.39 -0.41 -0.55 8.37 7.74 1xl3A1 LEU 110 HA -0.10 0.12 0.53 -0.75 4.35 4.14 1xl3A1 LEU 110 HB2 -0.07 0.12 0.15 -0.04 1.64 1.80 1xl3A1 LEU 110 HB3 -0.07 -0.13 -0.06 -0.04 1.64 1.33 1xl3A1 LEU 110 HG -0.18 0.03 0.00 -0.04 1.64 1.44 1xl3A1 LEU 110 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.66 1xl3A1 LEU 110 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 1xl3A1 SER 111 H -0.04 0.68 0.09 -0.55 8.46 8.65 1xl3A1 SER 111 HA -0.02 -0.05 0.37 -0.75 4.49 4.04 1xl3A1 SER 111 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1xl3A1 SER 111 HB3 -0.01 -0.09 -0.02 -0.04 3.93 3.76 1xl3A1 ASN 112 H -0.03 0.50 -0.30 -0.55 8.53 8.16 1xl3A1 ASN 112 HA -0.02 -0.07 0.65 -0.75 4.76 4.57 1xl3A1 ASN 112 HB2 -0.03 0.15 0.10 -0.04 2.88 3.07 1xl3A1 ASN 112 HB3 -0.02 -0.11 0.01 -0.04 2.79 2.63 1xl3A1 ASN 112 HD21 -0.01 -0.16 -0.03 -0.04 7.03 6.79 1xl3A1 ASN 112 HD22 -0.02 0.43 0.01 -0.04 7.74 8.11 1xl3A1 SER 113 H -0.02 0.00 0.09 -0.55 8.46 7.99 1xl3A1 SER 113 HA -0.02 -0.08 0.38 -0.75 4.49 4.01 1xl3A1 SER 113 HB2 -0.02 -0.12 0.10 -0.04 3.95 3.87 1xl3A1 SER 113 HB3 -0.02 -0.09 -0.13 -0.04 3.93 3.65 1xl3A1 PRO 114 HA -0.02 0.25 0.50 -0.51 4.44 4.65 1xl3A1 PRO 114 HB2 0.00 -0.03 0.17 -0.04 2.28 2.38 1xl3A1 PRO 114 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 1xl3A1 PRO 114 HG2 -0.00 -0.03 -0.01 -0.04 2.03 1.94 1xl3A1 PRO 114 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1xl3A1 PRO 114 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 1xl3A1 PRO 114 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 1xl3A1 ASN 115 H -0.02 0.16 -0.80 -0.55 8.53 7.33 1xl3A1 ASN 115 HA -0.00 0.16 0.59 -0.75 4.76 4.75 1xl3A1 ASN 115 HB2 -0.00 -0.02 -0.06 -0.04 2.88 2.76 1xl3A1 ASN 115 HB3 -0.01 0.01 0.11 -0.04 2.79 2.86 1xl3A1 ASN 115 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 1xl3A1 ASN 115 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1xl3A1 ILE 116 H -0.02 0.32 -0.03 -0.55 8.25 7.97 1xl3A1 ILE 116 HA -0.02 0.10 0.67 -0.75 4.18 4.17 1xl3A1 ILE 116 HB -0.04 -0.00 -0.05 -0.04 1.89 1.76 1xl3A1 ILE 116 HG12 -0.04 -0.05 -0.29 -0.04 1.49 1.07 1xl3A1 ILE 116 HG13 -0.07 0.12 -0.06 -0.04 1.21 1.17 1xl3A1 ILE 116 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.81 1xl3A1 ILE 116 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 1xl3A1 SER 117 H -0.01 0.14 0.18 -0.55 8.46 8.22 1xl3A1 SER 117 HA -0.01 0.25 0.98 -0.75 4.49 4.95 1xl3A1 SER 117 HB2 -0.00 -0.09 0.18 -0.04 3.95 3.99 1xl3A1 SER 117 HB3 -0.00 0.13 0.10 -0.04 3.93 4.11 1xl3A1 LEU 118 H -0.02 0.19 0.16 -0.55 8.37 8.15 1xl3A1 LEU 118 HA -0.03 0.12 0.52 -0.75 4.35 4.20 1xl3A1 LEU 118 HB2 -0.05 0.00 0.13 -0.04 1.64 1.68 1xl3A1 LEU 118 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.66 1xl3A1 LEU 118 HG -0.02 0.06 -0.22 -0.04 1.64 1.42 1xl3A1 LEU 118 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 1xl3A1 LEU 118 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1xl3A1 SER 119 H -0.00 0.01 -0.12 -0.55 8.46 7.80 1xl3A1 SER 119 HA 0.01 0.18 0.48 -0.75 4.49 4.40 1xl3A1 SER 119 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 1xl3A1 SER 119 HB3 0.00 -0.06 0.08 -0.04 3.93 3.92 1xl3A1 GLN 120 H 0.00 -0.09 -0.36 -0.55 8.47 7.47 1xl3A1 GLN 120 HA 0.03 0.10 0.54 -0.75 4.36 4.28 1xl3A1 GLN 120 HB2 -0.00 -0.05 0.17 -0.04 2.15 2.23 1xl3A1 GLN 120 HB3 0.00 0.09 -0.06 -0.04 2.02 2.01 1xl3A1 GLN 120 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 1xl3A1 GLN 120 HG3 0.01 -0.08 0.02 -0.04 2.39 2.29 1xl3A1 GLN 120 HE21 -0.01 0.08 0.03 -0.04 6.97 7.03 1xl3A1 GLN 120 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1xl3A1 LEU 121 H 0.00 0.35 -0.19 -0.55 8.37 7.98 1xl3A1 LEU 121 HA 0.02 0.06 0.19 -0.75 4.35 3.87 1xl3A1 LEU 121 HB2 -0.03 -0.00 0.02 -0.04 1.64 1.59 1xl3A1 LEU 121 HB3 -0.01 0.10 0.14 -0.04 1.64 1.82 1xl3A1 LEU 121 HG 0.01 0.01 0.03 -0.04 1.64 1.66 1xl3A1 LEU 121 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1xl3A1 LEU 121 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1xl3A1 ALA 123 HA 0.02 -0.09 0.29 -0.75 4.34 3.81 1xl3A1 ALA 123 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1xl3A1 TYR 124 H 0.15 0.70 -0.80 -0.55 8.29 7.80 1xl3A1 TYR 124 HA -0.00 -0.05 0.48 -0.75 4.56 4.23 1xl3A1 TYR 124 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 1xl3A1 TYR 124 HB3 -0.01 0.16 0.19 -0.04 2.98 3.28 1xl3A1 TYR 124 HD2 -0.01 -0.00 -0.08 -0.04 7.15 7.02 1xl3A1 TYR 124 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.70 1xl3A1 LEU 125 H 0.12 0.54 0.18 -0.55 8.37 8.67 1xl3A1 LEU 125 HA -0.06 0.04 0.26 -0.75 4.35 3.84 1xl3A1 LEU 125 HB2 0.03 -0.05 -0.08 -0.04 1.64 1.50 1xl3A1 LEU 125 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 1xl3A1 LEU 125 HG 0.13 0.20 0.08 -0.04 1.64 2.01 1xl3A1 LEU 125 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1xl3A1 LEU 125 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 1xl3A1 GLU 126 H -0.01 0.03 -0.39 -0.55 8.60 7.68 1xl3A1 GLU 126 HA -0.02 0.18 0.40 -0.75 4.29 4.09 1xl3A1 GLU 126 HB2 -0.00 -0.09 0.03 -0.04 2.09 1.99 1xl3A1 GLU 126 HB3 -0.02 0.13 -0.01 -0.04 1.99 2.05 1xl3A1 GLU 126 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1xl3A1 GLU 126 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1xl3A1 GLY 127 H -0.10 0.45 -0.35 -0.55 8.43 7.88 1xl3A1 GLY 127 HA2 -0.08 -0.07 0.25 -0.51 4.01 3.61 1xl3A1 GLY 127 HA3 -0.14 -0.01 0.21 -0.51 4.01 3.56 1xl3A1 SER 129 HA -0.03 -0.12 0.41 -0.75 4.49 3.99 1xl3A1 SER 129 HB2 -0.01 -0.23 -0.01 -0.04 3.95 3.67 1xl3A1 SER 129 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 1xl3A1 GLU 130 H -0.02 0.05 0.06 -0.55 8.60 8.14 1xl3A1 GLU 130 HA -0.01 0.17 0.44 -0.75 4.29 4.13 1xl3A1 GLU 130 HB2 -0.01 -0.07 -0.11 -0.04 2.09 1.87 1xl3A1 GLU 130 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 1xl3A1 GLU 130 HG2 -0.02 0.13 0.06 -0.04 2.34 2.47 1xl3A1 GLU 130 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.33 1xl3A1 GLU 131 H 0.00 0.07 -0.27 -0.55 8.60 7.86 1xl3A1 GLU 131 HA 0.01 0.17 0.55 -0.75 4.29 4.27 1xl3A1 GLU 131 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 1xl3A1 GLU 131 HB3 0.02 0.03 0.11 -0.04 1.99 2.10 1xl3A1 GLU 131 HG2 0.02 0.13 -0.03 -0.04 2.34 2.42 1xl3A1 GLU 131 HG3 0.03 -0.34 -0.12 -0.04 2.34 1.87 1xl3A1 PRO 132 HA 0.05 0.10 0.40 -0.51 4.44 4.47 1xl3A1 PRO 132 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.14 1xl3A1 PRO 132 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 1xl3A1 PRO 132 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1xl3A1 PRO 132 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1xl3A1 PRO 132 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 1xl3A1 PRO 132 HD3 0.01 0.56 0.38 -0.04 3.65 4.56 1xl3A1 SER 133 H 0.03 0.13 -0.25 -0.55 8.46 7.82 1xl3A1 SER 133 HA 0.07 0.01 0.38 -0.75 4.49 4.19 1xl3A1 SER 133 HB2 0.05 0.05 -0.06 -0.04 3.95 3.95 1xl3A1 SER 133 HB3 0.01 0.28 0.15 -0.04 3.93 4.33 1xl3A1 GLU 134 H 0.05 0.10 -0.29 -0.55 8.60 7.91 1xl3A1 GLU 134 HA 0.05 0.10 0.51 -0.75 4.29 4.20 1xl3A1 GLU 134 HB2 0.02 0.07 0.08 -0.04 2.09 2.23 1xl3A1 GLU 134 HB3 0.02 0.05 -0.04 -0.04 1.99 1.98 1xl3A1 GLU 134 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1xl3A1 GLU 134 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.21 1xl3A1 GLN 135 H 0.06 0.36 -0.14 -0.55 8.47 8.20 1xl3A1 GLN 135 HA 0.03 0.08 0.43 -0.75 4.36 4.14 1xl3A1 GLN 135 HB2 0.07 -0.02 0.01 -0.04 2.15 2.17 1xl3A1 GLN 135 HB3 0.04 -0.12 -0.12 -0.04 2.02 1.79 1xl3A1 GLN 135 HG2 0.01 0.21 -0.25 -0.04 2.40 2.32 1xl3A1 GLN 135 HG3 0.02 0.09 -0.19 -0.04 2.39 2.27 1xl3A1 GLN 135 HE21 0.01 -0.12 -0.17 -0.04 6.97 6.65 1xl3A1 GLN 135 HE22 0.01 0.28 -0.38 -0.04 7.69 7.56 1xl3A1 PHE 136 H 0.20 0.66 -0.19 -0.55 8.34 8.47 1xl3A1 PHE 136 HA 0.01 -0.08 0.20 -0.75 4.62 4.00 1xl3A1 PHE 136 HB2 0.01 0.03 0.04 -0.04 3.15 3.20 1xl3A1 PHE 136 HB3 0.02 0.23 0.12 -0.04 3.06 3.38 1xl3A1 PHE 136 HD2 0.01 0.05 -0.03 -0.04 7.28 7.28 1xl3A1 PHE 136 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 1xl3A1 PHE 136 HZ 0.01 0.04 0.07 -0.04 7.32 7.40 1xl3A1 MET 138 HA -0.01 -0.13 0.36 -0.75 4.52 3.99 1xl3A1 MET 138 HB2 0.01 0.17 0.08 -0.04 2.15 2.37 1xl3A1 MET 138 HB3 0.02 -0.12 -0.05 -0.04 2.03 1.83 1xl3A1 MET 138 HG2 0.01 -0.16 0.06 -0.04 2.63 2.50 1xl3A1 MET 138 HG3 0.01 0.28 0.13 -0.04 2.56 2.95 1xl3A1 MET 138 HE3 -0.00 0.05 -0.12 -0.04 2.10 1.99 1xl3A1 LEU 139 H -0.08 0.65 -1.09 -0.55 8.37 7.29 1xl3A1 LEU 139 HA -0.07 -0.02 0.52 -0.75 4.35 4.02 1xl3A1 LEU 139 HB2 -0.27 0.27 0.16 -0.04 1.64 1.76 1xl3A1 LEU 139 HB3 -0.18 -0.11 0.02 -0.04 1.64 1.34 1xl3A1 LEU 139 HG -0.04 0.25 -0.05 -0.04 1.64 1.76 1xl3A1 LEU 139 HD13 -0.05 -0.04 -0.15 -0.04 0.93 0.65 1xl3A1 LEU 139 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1xl3A1 CYS 140 H -0.22 0.59 0.27 -0.55 8.50 8.60 1xl3A1 CYS 140 HA -0.14 0.02 0.60 -0.75 4.58 4.31 1xl3A1 CYS 140 HB2 -0.09 0.08 -0.04 -0.04 2.97 2.88 1xl3A1 CYS 140 HB3 -0.07 -0.03 -0.02 -0.04 2.97 2.82 1xl3A1 GLY 141 H -0.06 0.21 -0.35 -0.55 8.43 7.70 1xl3A1 GLY 141 HA2 -0.02 0.04 0.47 -0.51 4.01 3.99 1xl3A1 GLY 141 HA3 -0.02 0.09 0.29 -0.51 4.01 3.86 1xl3A1 LEU 142 H -0.04 0.56 -0.06 -0.55 8.37 8.29 1xl3A1 LEU 142 HA -0.02 0.05 0.50 -0.75 4.35 4.13 1xl3A1 LEU 142 HB2 -0.04 0.06 0.17 -0.04 1.64 1.79 1xl3A1 LEU 142 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 1xl3A1 LEU 142 HG -0.01 0.08 0.01 -0.04 1.64 1.68 1xl3A1 LEU 142 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1xl3A1 LEU 142 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1xl3A1 ARG 143 H -0.06 0.57 -0.14 -0.55 8.46 8.29 1xl3A1 ARG 143 HA -0.03 -0.01 0.53 -0.75 4.34 4.07 1xl3A1 ARG 143 HB2 -0.07 0.05 0.14 -0.04 1.90 1.98 1xl3A1 ARG 143 HB3 -0.06 0.10 0.15 -0.04 1.80 1.95 1xl3A1 ARG 143 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1xl3A1 ARG 143 HG3 -0.03 -0.08 0.01 -0.04 1.67 1.54 1xl3A1 ARG 143 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.07 1xl3A1 ARG 143 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1xl3A1 ASP 144 H -0.03 0.30 -0.45 -0.55 8.40 7.68 1xl3A1 ASP 144 HA -0.01 0.04 0.36 -0.75 4.63 4.27 1xl3A1 ASP 144 HB2 -0.01 0.09 0.16 -0.04 2.71 2.91 1xl3A1 ASP 144 HB3 -0.01 -0.05 -0.03 -0.04 2.70 2.57 1xl3A1 ALA 145 H -0.01 0.60 0.04 -0.55 8.40 8.48 1xl3A1 ALA 145 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1xl3A1 ALA 145 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1xl3A1 LEU 146 H -0.01 0.21 -0.81 -0.55 8.37 7.21 1xl3A1 LEU 146 HA -0.00 0.01 0.45 -0.75 4.35 4.05 1xl3A1 LEU 146 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1xl3A1 LEU 146 HB3 -0.01 0.32 0.06 -0.04 1.64 1.97 1xl3A1 LEU 146 HG 0.02 -0.07 0.06 -0.04 1.64 1.60 1xl3A1 LEU 146 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.96 1xl3A1 LEU 146 HD23 0.01 -0.03 0.10 -0.04 0.89 0.93 1xl3A1 GLY 148 HA2 0.00 -0.08 0.31 -0.51 4.01 3.72 1xl3A1 GLY 148 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 1xl3A1 ARG 149 H 0.00 0.24 -0.94 -0.55 8.46 7.21 1xl3A1 ARG 149 HA 0.00 0.13 0.72 -0.75 4.34 4.44 1xl3A1 ARG 149 HB2 0.00 0.17 0.10 -0.04 1.90 2.13 1xl3A1 ARG 149 HB3 0.00 -0.11 0.21 -0.04 1.80 1.85 1xl3A1 ARG 149 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.57 1xl3A1 ARG 149 HG3 -0.00 0.06 -0.08 -0.04 1.67 1.61 1xl3A1 ARG 149 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 1xl3A1 ARG 149 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 1xl3A1 PRO 150 HA 0.03 -0.01 0.74 -0.51 4.44 4.69 1xl3A1 PRO 150 HB2 0.01 -0.02 0.20 -0.04 2.28 2.43 1xl3A1 PRO 150 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1xl3A1 PRO 150 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1xl3A1 PRO 150 HG3 0.02 0.15 0.11 -0.04 2.03 2.27 1xl3A1 PRO 150 HD2 0.01 0.16 -0.29 -0.04 3.68 3.52 1xl3A1 PRO 150 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 1xl3A1 GLU 151 H 0.02 0.44 0.04 -0.55 8.60 8.56 1xl3A1 GLU 151 HA 0.01 0.17 0.74 -0.75 4.29 4.45 1xl3A1 GLU 151 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 1xl3A1 GLU 151 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1xl3A1 GLU 151 HG2 0.00 0.04 -0.23 -0.04 2.34 2.10 1xl3A1 GLU 151 HG3 0.01 0.23 -0.13 -0.04 2.34 2.41 1xl3A1 LEU 152 H 0.01 0.22 -0.26 -0.55 8.37 7.80 1xl3A1 LEU 152 HA 0.02 -0.01 0.24 -0.75 4.35 3.85 1xl3A1 LEU 152 HB2 0.01 0.21 0.22 -0.04 1.64 2.03 1xl3A1 LEU 152 HB3 0.02 -0.03 0.25 -0.04 1.64 1.84 1xl3A1 LEU 152 HG -0.00 -0.01 -0.15 -0.04 1.64 1.44 1xl3A1 LEU 152 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1xl3A1 LEU 152 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.85 1xl3A1 ALA 153 H 0.04 -0.05 -0.41 -0.55 8.40 7.43 1xl3A1 ALA 153 HA 0.03 0.20 0.44 -0.75 4.34 4.26 1xl3A1 ALA 153 HB3 0.02 0.05 0.22 -0.04 1.41 1.65 1xl3A1 HIS 154 H 0.11 0.72 -0.08 -0.55 8.41 8.61 1xl3A1 HIS 154 HA 0.02 -0.02 0.87 -0.75 4.63 4.74 1xl3A1 HIS 154 HB2 0.01 0.02 -0.21 -0.04 3.26 3.04 1xl3A1 HIS 154 HB3 0.01 0.13 -0.08 -0.04 3.20 3.22 1xl3A1 HIS 154 HD2 0.00 0.10 -0.20 -0.04 6.97 6.83 1xl3A1 HIS 154 HE1 0.01 0.07 0.00 -0.04 7.75 7.80 1xl3A1 LEU 155 H -0.93 -0.16 0.25 -0.55 8.37 6.99 1xl3A1 LEU 155 HA -0.13 -0.01 0.42 -0.75 4.35 3.87 1xl3A1 LEU 155 HB2 -0.04 0.14 -0.49 -0.04 1.64 1.21 1xl3A1 LEU 155 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1xl3A1 LEU 155 HG 0.02 -0.10 0.48 -0.04 1.64 2.00 1xl3A1 LEU 155 HD13 0.02 0.11 0.21 -0.04 0.93 1.23 1xl3A1 LEU 155 HD23 0.01 -0.02 0.13 -0.04 0.89 0.97 1xl3A1 SER 156 H -0.11 0.30 0.17 -0.55 8.46 8.27 1xl3A1 SER 156 HA -0.07 0.17 0.71 -0.75 4.49 4.54 1xl3A1 SER 156 HB2 -0.02 0.14 0.17 -0.04 3.95 4.21 1xl3A1 SER 156 HB3 -0.01 0.35 0.33 -0.04 3.93 4.56 1xl3A1 HIS 157 H -0.51 -0.23 0.07 -0.55 8.41 7.19 1xl3A1 HIS 157 HA -0.10 0.18 0.64 -0.75 4.63 4.59 1xl3A1 HIS 157 HB2 -0.44 0.08 0.11 -0.04 3.26 2.97 1xl3A1 HIS 157 HB3 -0.55 -0.09 0.13 -0.04 3.20 2.65 1xl3A1 HIS 157 HD2 -0.04 0.03 -0.05 -0.04 6.97 6.87 1xl3A1 HIS 157 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1xl3A1 LEU 158 H -0.18 0.22 -0.31 -0.55 8.37 7.55 1xl3A1 LEU 158 HA -0.32 0.05 0.49 -0.75 4.35 3.81 1xl3A1 LEU 158 HB2 -0.11 0.31 0.09 -0.04 1.64 1.90 1xl3A1 LEU 158 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.42 1xl3A1 LEU 158 HG -0.09 -0.13 0.12 -0.04 1.64 1.49 1xl3A1 LEU 158 HD13 -0.05 0.08 -0.11 -0.04 0.93 0.81 1xl3A1 LEU 158 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.76 1xl3A1 VAL 159 H -0.11 0.21 -0.25 -0.55 8.24 7.54 1xl3A1 VAL 159 HA -0.07 0.08 0.44 -0.75 4.13 3.83 1xl3A1 VAL 159 HB -0.06 0.15 0.14 -0.04 2.12 2.31 1xl3A1 VAL 159 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 1xl3A1 VAL 159 HG23 -0.06 0.04 0.04 -0.04 0.95 0.93 1xl3A1 GLU 160 H -0.08 0.28 -0.42 -0.55 8.60 7.84 1xl3A1 GLU 160 HA -0.05 0.09 0.58 -0.75 4.29 4.16 1xl3A1 GLU 160 HB2 -0.00 0.08 0.04 -0.04 2.09 2.17 1xl3A1 GLU 160 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1xl3A1 GLU 160 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 1xl3A1 GLU 160 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 1xl3A1 GLN 161 H -0.17 0.34 -0.18 -0.55 8.47 7.91 1xl3A1 GLN 161 HA -0.06 0.04 0.62 -0.75 4.36 4.20 1xl3A1 GLN 161 HB2 -0.20 0.13 0.24 -0.04 2.15 2.28 1xl3A1 GLN 161 HB3 -0.11 -0.04 -0.03 -0.04 2.02 1.79 1xl3A1 GLN 161 HG2 -0.15 -0.03 0.06 -0.04 2.40 2.24 1xl3A1 GLN 161 HG3 -0.60 0.21 0.08 -0.04 2.39 2.04 1xl3A1 GLN 161 HE21 -0.07 -0.04 0.01 -0.04 6.97 6.84 1xl3A1 GLN 161 HE22 -0.08 0.01 0.00 -0.04 7.69 7.58 1xl3A1 ALA 162 H -0.08 0.74 -0.11 -0.55 8.40 8.40 1xl3A1 ALA 162 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1xl3A1 ALA 162 HB3 -0.04 0.06 0.09 -0.04 1.41 1.48 1xl3A1 LEU 163 H -0.05 0.54 -0.08 -0.55 8.37 8.23 1xl3A1 LEU 163 HA -0.01 0.04 0.35 -0.75 4.35 3.98 1xl3A1 LEU 163 HB2 -0.05 0.03 0.19 -0.04 1.64 1.77 1xl3A1 LEU 163 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.45 1xl3A1 LEU 163 HG -0.16 0.12 0.07 -0.04 1.64 1.62 1xl3A1 LEU 163 HD13 -0.14 -0.00 -0.14 -0.04 0.93 0.61 1xl3A1 LEU 163 HD23 -0.65 -0.01 -0.01 -0.04 0.89 0.18 1xl3A1 VAL 164 H 0.01 0.47 -0.34 -0.55 8.24 7.84 1xl3A1 VAL 164 HA 0.06 -0.05 0.56 -0.75 4.13 3.95 1xl3A1 VAL 164 HB 0.01 0.14 0.18 -0.04 2.12 2.41 1xl3A1 VAL 164 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 1xl3A1 VAL 164 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 1xl3A1 SER 165 H 0.02 0.60 -0.12 -0.55 8.46 8.42 1xl3A1 SER 165 HA 0.02 -0.02 0.50 -0.75 4.49 4.24 1xl3A1 SER 165 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 1xl3A1 SER 165 HB3 0.02 0.14 0.17 -0.04 3.93 4.22 1xl3A1 MET 166 H 0.08 0.63 -0.17 -0.55 8.47 8.47 1xl3A1 MET 166 HA 0.07 0.01 0.28 -0.75 4.52 4.13 1xl3A1 MET 166 HB2 0.30 0.08 0.07 -0.04 2.15 2.56 1xl3A1 MET 166 HB3 0.26 -0.03 -0.08 -0.04 2.03 2.13 1xl3A1 MET 166 HG2 0.09 -0.05 -0.07 -0.04 2.63 2.55 1xl3A1 MET 166 HG3 0.09 0.16 -0.11 -0.04 2.56 2.66 1xl3A1 MET 166 HE3 0.11 0.02 -0.06 -0.04 2.10 2.13 1xl3A1 ALA 167 H 0.16 0.60 -0.10 -0.55 8.40 8.51 1xl3A1 ALA 167 HA -0.02 0.01 0.47 -0.75 4.34 4.04 1xl3A1 ALA 167 HB3 0.11 0.00 -0.01 -0.04 1.41 1.48 1xl3A1 GLU 168 H 0.04 0.62 -0.15 -0.55 8.60 8.57 1xl3A1 GLU 168 HA 0.01 0.03 0.50 -0.75 4.29 4.08 1xl3A1 GLU 168 HB2 0.02 0.18 0.19 -0.04 2.09 2.44 1xl3A1 GLU 168 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1xl3A1 GLU 168 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1xl3A1 GLU 168 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 1xl3A1 GLU 169 H 0.02 0.64 0.02 -0.55 8.60 8.74 1xl3A1 GLU 169 HA 0.01 0.09 0.64 -0.75 4.29 4.28 1xl3A1 GLU 169 HB2 0.02 0.11 0.03 -0.04 2.09 2.22 1xl3A1 GLU 169 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 1xl3A1 GLU 169 HG2 0.02 0.05 0.11 -0.04 2.34 2.47 1xl3A1 GLU 169 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 1xl3A1 GLN 170 H 0.01 0.47 -0.11 -0.55 8.47 8.29 1xl3A1 GLN 170 HA -0.01 0.14 0.91 -0.75 4.36 4.65 1xl3A1 GLN 170 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 1xl3A1 GLN 170 HB3 -0.01 -0.12 0.12 -0.04 2.02 1.97 1xl3A1 GLN 170 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1xl3A1 GLN 170 HG3 0.01 -0.00 -0.43 -0.04 2.39 1.93 1xl3A1 GLN 170 HE21 0.04 0.03 -0.09 -0.04 6.97 6.91 1xl3A1 GLN 170 HE22 0.04 -0.03 -0.13 -0.04 7.69 7.53 1xl3A1 GLY 171 H -0.03 0.28 -0.11 -0.55 8.43 8.03 1xl3A1 GLY 171 HA2 -0.14 0.02 0.30 -0.51 4.01 3.68 1xl3A1 GLY 171 HA3 -0.06 0.14 0.39 -0.51 4.01 3.98 1xl3A1 GLU 172 H -0.03 0.16 -0.15 -0.55 8.60 8.04 1xl3A1 GLU 172 HA -0.02 0.08 0.42 -0.75 4.29 4.01 1xl3A1 GLU 172 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1xl3A1 GLU 172 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.95 1xl3A1 GLU 172 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1xl3A1 GLU 172 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1xl3A1 THR 173 H -0.02 0.15 -0.16 -0.55 8.28 7.70 1xl3A1 THR 173 HA -0.01 0.05 0.44 -0.75 4.39 4.13 1xl3A1 THR 173 HB -0.01 0.17 0.13 -0.04 4.32 4.56 1xl3A1 THR 173 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1xl3A1 ILE 174 H -0.06 0.50 -0.34 -0.55 8.25 7.80 1xl3A1 ILE 174 HA -0.04 -0.07 0.19 -0.75 4.18 3.51 1xl3A1 ILE 174 HB -0.20 0.17 0.07 -0.04 1.89 1.89 1xl3A1 ILE 174 HG12 -0.03 -0.01 -0.42 -0.04 1.49 1.00 1xl3A1 ILE 174 HG13 -0.04 -0.01 -0.13 -0.04 1.21 0.98 1xl3A1 ILE 174 HG23 -0.42 -0.02 -0.17 -0.04 0.93 0.28 1xl3A1 ILE 174 HD13 -0.17 -0.00 -0.26 -0.04 0.88 0.41 1xl3A1 VAL 175 H -0.06 0.46 -0.07 -0.55 8.24 8.03 1xl3A1 VAL 175 HA 0.01 0.04 0.34 -0.75 4.13 3.77 1xl3A1 VAL 175 HB -0.01 0.07 0.20 -0.04 2.12 2.34 1xl3A1 VAL 175 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.93 1xl3A1 VAL 175 HG23 -0.03 0.02 0.06 -0.04 0.95 0.95 1xl3A1 LEU 176 H -0.00 0.61 -0.08 -0.55 8.37 8.35 1xl3A1 LEU 176 HA 0.04 0.04 0.47 -0.75 4.35 4.15 1xl3A1 LEU 176 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 1xl3A1 LEU 176 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.66 1xl3A1 LEU 176 HG 0.00 0.15 0.06 -0.04 1.64 1.81 1xl3A1 LEU 176 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1xl3A1 LEU 176 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1xl3A1 GLY 177 H 0.01 0.51 -0.23 -0.55 8.43 8.17 1xl3A1 GLY 177 HA2 0.04 0.02 0.50 -0.51 4.01 4.06 1xl3A1 GLY 177 HA3 0.02 -0.02 0.31 -0.51 4.01 3.81 1xl3A1 ALA 178 H -0.02 0.44 -0.15 -0.55 8.40 8.12 1xl3A1 ALA 178 HA 0.01 0.03 0.49 -0.75 4.34 4.12 1xl3A1 ALA 178 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 1xl3A1 ARG 179 H -0.31 0.62 -0.00 -0.55 8.46 8.22 1xl3A1 ARG 179 HA -1.65 0.04 0.48 -0.75 4.34 2.45 1xl3A1 ARG 179 HB2 -0.90 -0.01 0.12 -0.04 1.90 1.06 1xl3A1 ARG 179 HB3 -0.31 0.07 0.17 -0.04 1.80 1.69 1xl3A1 ARG 179 HG2 -0.54 -0.02 0.04 -0.04 1.67 1.12 1xl3A1 ARG 179 HG3 -0.24 -0.06 -0.01 -0.04 1.67 1.32 1xl3A1 ARG 179 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.02 1xl3A1 ARG 179 HD3 -0.42 0.06 -0.54 -0.04 3.22 2.27 1xl3A1 ILE 180 H -0.19 0.35 -0.34 -0.55 8.25 7.52 1xl3A1 ILE 180 HA -0.29 0.11 0.57 -0.75 4.18 3.82 1xl3A1 ILE 180 HB -0.46 0.07 0.07 -0.04 1.89 1.53 1xl3A1 ILE 180 HG12 -0.24 -0.01 0.00 -0.04 1.49 1.20 1xl3A1 ILE 180 HG13 0.08 -0.12 0.04 -0.04 1.21 1.17 1xl3A1 ILE 180 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 1xl3A1 ILE 180 HD13 -0.97 0.01 0.01 -0.04 0.88 -0.10 1xl3A1 THR 181 H -0.07 0.34 -0.28 -0.55 8.28 7.72 1xl3A1 THR 181 HA 0.04 -0.09 0.40 -0.75 4.39 3.99 1xl3A1 THR 181 HB -0.01 0.23 0.17 -0.04 4.32 4.67 1xl3A1 THR 181 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1xl3A1 PRO 182 HA 0.07 0.06 0.48 -0.51 4.44 4.53 1xl3A1 PRO 182 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 1xl3A1 PRO 182 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1xl3A1 PRO 182 HG2 0.06 0.09 0.11 -0.04 2.03 2.25 1xl3A1 PRO 182 HG3 0.03 0.18 0.12 -0.04 2.03 2.32 1xl3A1 PRO 182 HD2 -0.04 0.18 -0.22 -0.04 3.68 3.56 1xl3A1 PRO 182 HD3 -0.00 0.21 0.08 -0.04 3.65 3.90 1xl3A1 GLU 183 H 0.04 0.26 -0.13 -0.55 8.60 8.23 1xl3A1 GLU 183 HA 0.10 0.01 0.51 -0.75 4.29 4.16 1xl3A1 GLU 183 HB2 0.10 0.15 0.15 -0.04 2.09 2.44 1xl3A1 GLU 183 HB3 0.24 -0.01 0.01 -0.04 1.99 2.19 1xl3A1 GLU 183 HG2 -0.09 0.05 0.08 -0.04 2.34 2.33 1xl3A1 GLU 183 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 1xl3A1 ALA 184 H 0.15 0.69 -0.01 -0.55 8.40 8.67 1xl3A1 ALA 184 HA -0.21 -0.00 0.45 -0.75 4.34 3.82 1xl3A1 ALA 184 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1xl3A1 TYR 185 H 0.17 0.76 -0.09 -0.55 8.29 8.58 1xl3A1 TYR 185 HA -0.02 -0.05 0.43 -0.75 4.56 4.16 1xl3A1 TYR 185 HB2 -0.00 0.09 0.13 -0.04 3.06 3.23 1xl3A1 TYR 185 HB3 0.00 0.12 0.20 -0.04 2.98 3.26 1xl3A1 TYR 185 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 1xl3A1 TYR 185 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 1xl3A1 ARG 186 H 0.12 0.55 -0.05 -0.55 8.46 8.53 1xl3A1 ARG 186 HA -0.11 -0.02 0.39 -0.75 4.34 3.84 1xl3A1 ARG 186 HB2 0.05 0.14 0.23 -0.04 1.90 2.27 1xl3A1 ARG 186 HB3 0.00 -0.07 0.00 -0.04 1.80 1.69 1xl3A1 ARG 186 HG2 0.11 0.07 0.12 -0.04 1.67 1.93 1xl3A1 ARG 186 HG3 0.06 -0.02 0.06 -0.04 1.67 1.73 1xl3A1 ARG 186 HD2 0.02 -0.04 0.03 -0.04 3.22 3.18 1xl3A1 ARG 186 HD3 -0.01 -0.04 0.07 -0.04 3.22 3.20 1xl3A1 GLU 187 H -0.04 0.58 -0.15 -0.55 8.60 8.44 1xl3A1 GLU 187 HA -0.08 -0.05 0.43 -0.75 4.29 3.84 1xl3A1 GLU 187 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.04 1xl3A1 GLU 187 HB3 -0.29 0.14 0.16 -0.04 1.99 1.96 1xl3A1 GLU 187 HG2 -0.56 -0.01 -0.06 -0.04 2.34 1.67 1xl3A1 GLU 187 HG3 -0.25 0.07 -0.28 -0.04 2.34 1.84 1xl3A1 SER 188 H -0.13 0.64 -0.21 -0.55 8.46 8.21 1xl3A1 SER 188 HA -0.10 0.44 0.48 -0.75 4.49 4.56 1xl3A1 SER 188 HB2 -0.07 -0.25 0.11 -0.04 3.95 3.71 1xl3A1 SER 188 HB3 -0.08 0.04 0.03 -0.04 3.93 3.87 1xl3A1 GLN 189 H -0.17 0.45 -0.57 -0.55 8.47 7.64 1xl3A1 GLN 189 HA -0.21 -0.01 0.22 -0.75 4.36 3.61 1xl3A1 GLN 189 HB2 -0.19 0.34 0.25 -0.04 2.15 2.51 1xl3A1 GLN 189 HB3 -0.11 -0.09 0.10 -0.04 2.02 1.88 1xl3A1 GLN 189 HG2 -0.12 -0.06 0.03 -0.04 2.40 2.20 1xl3A1 GLN 189 HG3 -0.15 -0.06 0.06 -0.04 2.39 2.20 1xl3A1 GLN 189 HE21 -0.58 -0.00 -0.03 -0.04 6.97 6.32 1xl3A1 GLN 189 HE22 -0.22 -0.05 0.01 -0.04 7.69 7.38 1xl3A1 SER 190 H -0.09 0.28 -0.15 -0.55 8.46 7.95 1xl3A1 SER 190 HA -0.05 0.03 0.26 -0.75 4.49 3.97 1xl3A1 SER 190 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.85 1xl3A1 SER 190 HB3 -0.04 -0.05 0.18 -0.04 3.93 3.98 1xl3A1 GLY 191 H -0.06 0.54 -0.77 -0.55 8.43 7.59 1xl3A1 GLY 191 HA2 -0.04 0.03 0.36 -0.51 4.01 3.85 1xl3A1 GLY 191 HA3 -0.03 0.03 0.54 -0.51 4.01 4.04 1xl3A1 VAL 192 H -0.04 0.11 -0.76 -0.55 8.24 7.01 1xl3A1 VAL 192 HA -0.01 0.16 0.32 -0.75 4.13 3.84 1xl3A1 VAL 192 HB -0.03 -0.04 0.04 -0.04 2.12 2.04 1xl3A1 VAL 192 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1xl3A1 VAL 192 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 1xl3A1 ASN 193 H -0.04 0.16 -0.15 -0.55 8.53 7.96 1xl3A1 ASN 193 HA 0.13 0.23 0.99 -0.75 4.76 5.35 1xl3A1 ASN 193 HB2 -0.11 0.06 0.03 -0.04 2.88 2.82 1xl3A1 ASN 193 HB3 -0.08 0.06 -0.07 -0.04 2.79 2.66 1xl3A1 ASN 193 HD21 -0.20 0.16 0.05 -0.04 7.03 7.00 1xl3A1 ASN 193 HD22 -0.19 0.06 -0.09 -0.04 7.74 7.48 1xl3A1 PRO 194 HA -0.02 0.15 0.43 -0.51 4.44 4.49 1xl3A1 PRO 194 HB2 -0.04 -0.08 0.01 -0.04 2.28 2.12 1xl3A1 PRO 194 HB3 -0.03 0.01 0.11 -0.04 2.02 2.08 1xl3A1 PRO 194 HG2 -0.05 0.06 0.07 -0.04 2.03 2.06 1xl3A1 PRO 194 HG3 -0.01 0.13 -0.00 -0.04 2.03 2.10 1xl3A1 PRO 194 HD2 0.09 0.09 0.14 -0.04 3.68 3.95 1xl3A1 PRO 194 HD3 0.08 0.34 0.09 -0.04 3.65 4.12 1xl3A1 LEU 195 H -0.01 0.15 0.17 -0.55 8.37 8.13 1xl3A1 LEU 195 HA -0.02 0.17 0.22 -0.75 4.35 3.97 1xl3A1 LEU 195 HB2 0.03 0.10 0.09 -0.04 1.64 1.81 1xl3A1 LEU 195 HB3 0.02 -0.05 0.16 -0.04 1.64 1.73 1xl3A1 LEU 195 HG 0.04 -0.05 -0.21 -0.04 1.64 1.38 1xl3A1 LEU 195 HD13 0.08 0.00 -0.11 -0.04 0.93 0.86 1xl3A1 LEU 195 HD23 0.12 0.02 -0.00 -0.04 0.89 0.98 1xl3A1 GLN 196 H -0.01 0.10 -0.07 -0.55 8.47 7.94 1xl3A1 GLN 196 HA 0.01 0.09 0.36 -0.75 4.36 4.06 1xl3A1 GLN 196 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1xl3A1 GLN 196 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 1xl3A1 GLN 196 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.33 1xl3A1 GLN 196 HG3 -0.02 0.01 -0.13 -0.04 2.39 2.22 1xl3A1 GLN 196 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1xl3A1 GLN 196 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 1xl3A1 PRO 197 HA -0.10 0.04 0.51 -0.51 4.44 4.37 1xl3A1 PRO 197 HB2 -0.82 0.08 -0.15 -0.04 2.28 1.35 1xl3A1 PRO 197 HB3 -0.52 0.10 0.08 -0.04 2.02 1.64 1xl3A1 PRO 197 HG2 -0.21 0.08 -0.01 -0.04 2.03 1.86 1xl3A1 PRO 197 HG3 -0.26 0.11 0.07 -0.04 2.03 1.91 1xl3A1 PRO 197 HD2 -0.06 -0.15 -0.18 -0.04 3.68 3.26 1xl3A1 PRO 197 HD3 -0.09 0.11 0.07 -0.04 3.65 3.70 1xl3A1 LEU 198 H 0.08 0.36 -0.48 -0.55 8.37 7.78 1xl3A1 LEU 198 HA 0.22 0.04 0.49 -0.75 4.35 4.34 1xl3A1 LEU 198 HB2 -0.06 0.18 0.09 -0.04 1.64 1.82 1xl3A1 LEU 198 HB3 -0.22 -0.04 -0.07 -0.04 1.64 1.27 1xl3A1 LEU 198 HG -0.99 -0.04 -0.04 -0.04 1.64 0.53 1xl3A1 LEU 198 HD13 -0.42 -0.03 -0.08 -0.04 0.93 0.36 1xl3A1 LEU 198 HD23 -0.15 0.05 -0.28 -0.04 0.89 0.47 1xl3A1 ARG 199 H 0.07 0.56 0.00 -0.55 8.46 8.53 1xl3A1 ARG 199 HA 0.18 0.03 0.45 -0.75 4.34 4.25 1xl3A1 ARG 199 HB2 0.05 0.11 0.24 -0.04 1.90 2.26 1xl3A1 ARG 199 HB3 0.07 -0.08 -0.04 -0.04 1.80 1.72 1xl3A1 ARG 199 HG2 0.08 -0.03 -0.01 -0.04 1.67 1.67 1xl3A1 ARG 199 HG3 0.05 0.19 0.07 -0.04 1.67 1.93 1xl3A1 ARG 199 HD2 0.04 -0.08 0.03 -0.04 3.22 3.17 1xl3A1 ARG 199 HD3 0.03 0.09 0.03 -0.04 3.22 3.33 1xl3A1 ASP 200 H 0.06 0.77 -0.01 -0.55 8.40 8.67 1xl3A1 ASP 200 HA 0.06 -0.02 0.48 -0.75 4.63 4.40 1xl3A1 ASP 200 HB2 0.01 0.06 0.11 -0.04 2.71 2.84 1xl3A1 ASP 200 HB3 0.01 -0.03 -0.06 -0.04 2.70 2.59 1xl3A1 THR 201 H 0.15 0.54 -0.37 -0.55 8.28 8.05 1xl3A1 THR 201 HA 0.11 -0.03 0.37 -0.75 4.39 4.09 1xl3A1 THR 201 HB 0.30 0.12 0.15 -0.04 4.32 4.84 1xl3A1 THR 201 HG23 0.19 -0.04 -0.13 -0.04 1.22 1.20 1xl3A1 TYR 202 H 0.32 0.55 -0.16 -0.55 8.29 8.45 1xl3A1 TYR 202 HA 0.03 0.02 0.35 -0.75 4.56 4.20 1xl3A1 TYR 202 HB2 0.07 0.03 0.07 -0.04 3.06 3.18 1xl3A1 TYR 202 HB3 0.10 0.12 0.16 -0.04 2.98 3.32 1xl3A1 TYR 202 HD2 -0.08 0.03 -0.07 -0.04 7.15 6.99 1xl3A1 TYR 202 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.59 1xl3A1 ARG 203 H 0.15 0.53 -0.23 -0.55 8.46 8.35 1xl3A1 ARG 203 HA -0.16 -0.02 0.24 -0.75 4.34 3.65 1xl3A1 ARG 203 HB2 0.09 0.05 0.04 -0.04 1.90 2.05 1xl3A1 ARG 203 HB3 0.05 0.13 0.15 -0.04 1.80 2.09 1xl3A1 ARG 203 HG2 0.00 -0.00 -0.17 -0.04 1.67 1.45 1xl3A1 ARG 203 HG3 -0.02 -0.08 0.01 -0.04 1.67 1.55 1xl3A1 ARG 203 HD2 0.01 -0.10 0.04 -0.04 3.22 3.12 1xl3A1 ARG 203 HD3 0.03 0.04 0.07 -0.04 3.22 3.31 1xl3A1 ASP 204 H 0.02 0.69 -0.12 -0.55 8.40 8.45 1xl3A1 ASP 204 HA 0.00 -0.04 0.43 -0.75 4.63 4.27 1xl3A1 ASP 204 HB2 0.05 0.11 -0.01 -0.04 2.71 2.81 1xl3A1 ASP 204 HB3 0.03 -0.05 -0.07 -0.04 2.70 2.57 1xl3A1 ALA 205 H -0.02 0.57 -0.27 -0.55 8.40 8.14 1xl3A1 ALA 205 HA 0.15 -0.09 0.48 -0.75 4.34 4.13 1xl3A1 ALA 205 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1xl3A1 VAL 206 H -0.22 0.38 -0.28 -0.55 8.24 7.56 1xl3A1 VAL 206 HA -0.16 0.09 0.58 -0.75 4.13 3.89 1xl3A1 VAL 206 HB -0.29 0.06 0.09 -0.04 2.12 1.93 1xl3A1 VAL 206 HG13 -0.11 -0.03 -0.08 -0.04 0.97 0.72 1xl3A1 VAL 206 HG23 -0.55 0.03 -0.02 -0.04 0.95 0.37 1xl3A1 MET 207 H -0.06 0.41 -0.02 -0.55 8.47 8.25 1xl3A1 MET 207 HA -0.03 0.12 0.63 -0.75 4.52 4.50 1xl3A1 MET 207 HB2 -0.03 0.18 0.09 -0.04 2.15 2.36 1xl3A1 MET 207 HB3 -0.01 -0.06 -0.06 -0.04 2.03 1.85 1xl3A1 MET 207 HG2 -0.03 -0.04 -0.07 -0.04 2.63 2.44 1xl3A1 MET 207 HG3 -0.06 0.03 -0.07 -0.04 2.56 2.41 1xl3A1 MET 207 HE3 -0.01 -0.03 -0.04 -0.04 2.10 1.97 1xl3A1 GLY 208 H 0.02 0.37 0.02 -0.55 8.43 8.30 1xl3A1 GLY 208 HA2 0.03 0.15 0.41 -0.51 4.01 4.08 1xl3A1 GLY 208 HA3 0.02 -0.05 0.47 -0.51 4.01 3.93 1xl3A1 TYR 209 H 0.15 0.15 -0.16 -0.55 8.29 7.88 1xl3A1 TYR 209 HA -0.01 0.05 0.41 -0.75 4.56 4.27 1xl3A1 TYR 209 HB2 -0.02 0.44 0.15 -0.04 3.06 3.58 1xl3A1 TYR 209 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 1xl3A1 TYR 209 HD2 0.00 0.07 -0.02 -0.04 7.15 7.16 1xl3A1 TYR 209 HE2 0.03 0.03 -0.08 -0.04 6.85 6.78 1xl3A1 GLN 210 H -0.58 0.09 0.18 -0.55 8.47 7.62 1xl3A1 GLN 210 HA -0.15 0.23 0.89 -0.75 4.36 4.58 1xl3A1 GLN 210 HB2 -0.12 -0.00 0.04 -0.04 2.15 2.02 1xl3A1 GLN 210 HB3 -0.08 -0.09 0.15 -0.04 2.02 1.95 1xl3A1 GLN 210 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 1xl3A1 GLN 210 HG3 -0.04 0.27 -0.34 -0.04 2.39 2.24 1xl3A1 GLN 210 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1xl3A1 GLN 210 HE22 -0.01 0.14 -0.02 -0.04 7.69 7.76 1xl3A1 GLY 211 H -1.54 0.12 0.01 -0.55 8.43 6.48 1xl3A1 GLY 211 HA2 -0.24 0.10 0.36 -0.51 4.01 3.71 1xl3A1 GLY 211 HA3 -0.15 0.21 0.96 -0.51 4.01 4.52 1xl3A1 ILE 212 H 0.04 0.21 0.18 -0.55 8.25 8.12 1xl3A1 ILE 212 HA 0.16 0.14 0.31 -0.75 4.18 4.04 1xl3A1 ILE 212 HB 0.14 0.03 0.14 -0.04 1.89 2.16 1xl3A1 ILE 212 HG12 0.09 -0.06 -0.00 -0.04 1.49 1.48 1xl3A1 ILE 212 HG13 0.16 0.09 0.05 -0.04 1.21 1.47 1xl3A1 ILE 212 HG23 0.07 0.01 0.03 -0.04 0.93 0.99 1xl3A1 ILE 212 HD13 0.12 0.03 0.06 -0.04 0.88 1.05 1xl3A1 TYR 213 H 0.15 0.07 -0.09 -0.55 8.29 7.86 1xl3A1 TYR 213 HA 0.04 0.13 0.48 -0.75 4.56 4.46 1xl3A1 TYR 213 HB2 -0.03 0.02 0.09 -0.04 3.06 3.09 1xl3A1 TYR 213 HB3 -0.02 -0.01 0.07 -0.04 2.98 2.98 1xl3A1 TYR 213 HD2 -0.02 0.00 -0.06 -0.04 7.15 7.02 1xl3A1 TYR 213 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1xl3A1 ALA 214 H 0.05 0.10 -0.31 -0.55 8.40 7.69 1xl3A1 ALA 214 HA -0.13 0.08 0.35 -0.75 4.34 3.88 1xl3A1 ALA 214 HB3 -0.07 0.04 -0.04 -0.04 1.41 1.31 1xl3A1 ILE 215 H -0.01 0.44 -0.16 -0.55 8.25 7.98 1xl3A1 ILE 215 HA 0.05 0.07 0.28 -0.75 4.18 3.82 1xl3A1 ILE 215 HB 0.23 -0.03 0.05 -0.04 1.89 2.10 1xl3A1 ILE 215 HG12 0.13 0.00 -0.17 -0.04 1.49 1.41 1xl3A1 ILE 215 HG13 0.12 -0.01 0.01 -0.04 1.21 1.29 1xl3A1 ILE 215 HG23 0.23 0.01 -0.02 -0.04 0.93 1.12 1xl3A1 ILE 215 HD13 0.17 0.01 -0.05 -0.04 0.88 0.97 1xl3A1 TRP 216 H 0.21 0.51 -0.16 -0.55 7.97 7.99 1xl3A1 TRP 216 HA -0.03 0.01 0.49 -0.75 4.62 4.33 1xl3A1 TRP 216 HB2 -0.06 0.02 0.14 -0.04 3.23 3.29 1xl3A1 TRP 216 HB3 -0.13 0.06 0.19 -0.04 3.23 3.31 1xl3A1 TRP 216 HD1 -0.22 0.05 -0.14 -0.04 7.22 6.86 1xl3A1 TRP 216 HE1 -0.09 -0.01 -0.05 -0.04 10.20 10.00 1xl3A1 TRP 216 HE3 -0.04 0.05 0.03 -0.04 7.59 7.59 1xl3A1 TRP 216 HZ2 -0.09 0.00 -0.01 -0.04 7.44 7.30 1xl3A1 TRP 216 HZ3 -0.02 -0.04 -0.01 -0.04 7.13 7.02 1xl3A1 TRP 216 HH2 -0.05 -0.06 -0.01 -0.04 7.19 7.03 1xl3A1 SER 217 H -0.09 0.45 -0.33 -0.55 8.46 7.95 1xl3A1 SER 217 HA -0.26 -0.03 0.38 -0.75 4.49 3.83 1xl3A1 SER 217 HB2 -0.22 0.08 0.14 -0.04 3.95 3.91 1xl3A1 SER 217 HB3 -0.18 -0.06 0.02 -0.04 3.93 3.67 1xl3A1 ASP 218 H -0.10 0.51 -0.05 -0.55 8.40 8.22 1xl3A1 ASP 218 HA -0.09 0.05 0.54 -0.75 4.63 4.38 1xl3A1 ASP 218 HB2 -0.01 0.04 0.10 -0.04 2.71 2.81 1xl3A1 ASP 218 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 1xl3A1 LEU 219 H -0.09 0.61 -0.11 -0.55 8.37 8.24 1xl3A1 LEU 219 HA 0.20 -0.00 0.50 -0.75 4.35 4.29 1xl3A1 LEU 219 HB2 -0.27 0.12 0.17 -0.04 1.64 1.63 1xl3A1 LEU 219 HB3 -0.16 -0.12 -0.04 -0.04 1.64 1.29 1xl3A1 LEU 219 HG 0.04 0.09 -0.00 -0.04 1.64 1.73 1xl3A1 LEU 219 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 1xl3A1 LEU 219 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1xl3A1 GLN 220 H -0.42 0.48 -0.24 -0.55 8.47 7.74 1xl3A1 GLN 220 HA -0.26 -0.03 0.07 -0.75 4.36 3.38 1xl3A1 GLN 220 HB2 -0.34 0.19 0.15 -0.04 2.15 2.11 1xl3A1 GLN 220 HB3 -0.26 -0.08 0.09 -0.04 2.02 1.72 1xl3A1 GLN 220 HG2 -1.34 0.32 0.09 -0.04 2.40 1.43 1xl3A1 GLN 220 HG3 -0.74 -0.10 0.00 -0.04 2.39 1.51 1xl3A1 GLN 220 HE21 -0.65 -0.08 -0.03 -0.04 6.97 6.17 1xl3A1 GLN 220 HE22 -2.37 0.02 -0.02 -0.04 7.69 5.28 1xl3A1 ARG 222 HA -0.30 -0.15 0.35 -0.75 4.34 3.49 1xl3A1 ARG 222 HB2 -0.35 0.15 0.10 -0.04 1.90 1.76 1xl3A1 ARG 222 HB3 -0.97 -0.16 0.00 -0.04 1.80 0.63 1xl3A1 ARG 222 HG2 -0.23 -0.12 0.09 -0.04 1.67 1.38 1xl3A1 ARG 222 HG3 -0.16 0.10 0.15 -0.04 1.67 1.72 1xl3A1 ARG 222 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1xl3A1 ARG 222 HD3 -0.19 -0.04 0.03 -0.04 3.22 2.99 1xl3A1 PHE 223 H -0.07 0.58 -0.89 -0.55 8.34 7.41 1xl3A1 PHE 223 HA -0.08 0.10 0.81 -0.75 4.62 4.70 1xl3A1 PHE 223 HB2 -0.12 0.12 -0.01 -0.04 3.15 3.10 1xl3A1 PHE 223 HB3 -0.09 -0.24 0.01 -0.04 3.06 2.70 1xl3A1 PHE 223 HD2 -0.09 0.08 -0.01 -0.04 7.28 7.22 1xl3A1 PHE 223 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.14 1xl3A1 PHE 223 HZ -0.06 -0.01 -0.61 -0.04 7.32 6.60 1xl3A1 PRO 224 HA -0.06 0.10 0.43 -0.51 4.44 4.41 1xl3A1 PRO 224 HB2 -0.04 -0.06 0.01 -0.04 2.28 2.15 1xl3A1 PRO 224 HB3 -0.07 0.12 0.14 -0.04 2.02 2.17 1xl3A1 PRO 224 HG2 -0.05 -0.07 0.04 -0.04 2.03 1.92 1xl3A1 PRO 224 HG3 -0.07 0.02 0.03 -0.04 2.03 1.97 1xl3A1 PRO 224 HD2 -0.09 0.14 -0.04 -0.04 3.68 3.65 1xl3A1 PRO 224 HD3 -0.12 0.22 -0.01 -0.04 3.65 3.71 1xl3A1 ASN 225 H -0.01 0.15 -0.16 -0.55 8.53 7.96 1xl3A1 ASN 225 HA -0.01 0.16 0.76 -0.75 4.76 4.92 1xl3A1 ASN 225 HB2 -0.01 0.03 0.11 -0.04 2.88 2.98 1xl3A1 ASN 225 HB3 -0.01 -0.03 0.20 -0.04 2.79 2.91 1xl3A1 ASN 225 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 1xl3A1 ASN 225 HD22 -0.01 0.04 0.04 -0.04 7.74 7.77 1xl3A1 GLY 226 H 0.03 0.41 -0.34 -0.55 8.43 7.99 1xl3A1 GLY 226 HA2 0.02 0.30 0.79 -0.51 4.01 4.61 1xl3A1 GLY 226 HA3 0.11 0.02 0.27 -0.51 4.01 3.90 1xl3A1 ASP 227 H -0.07 0.21 -0.05 -0.55 8.40 7.95 1xl3A1 ASP 227 HA -0.05 0.16 0.86 -0.75 4.63 4.85 1xl3A1 ASP 227 HB2 -0.04 0.11 -0.00 -0.04 2.71 2.73 1xl3A1 ASP 227 HB3 -0.07 0.03 0.16 -0.04 2.70 2.77 1xl3A1 ILE 228 H -0.07 0.31 0.05 -0.55 8.25 7.98 1xl3A1 ILE 228 HA -0.25 0.14 0.32 -0.75 4.18 3.63 1xl3A1 ILE 228 HB -0.10 -0.03 0.09 -0.04 1.89 1.81 1xl3A1 ILE 228 HG12 -0.11 0.05 -0.12 -0.04 1.49 1.28 1xl3A1 ILE 228 HG13 -0.07 0.02 -0.13 -0.04 1.21 0.99 1xl3A1 ILE 228 HG23 -0.14 0.01 -0.11 -0.04 0.93 0.65 1xl3A1 ILE 228 HD13 -0.21 0.04 -0.17 -0.04 0.88 0.50 1xl3A1 ASP 229 H -0.03 0.09 -0.10 -0.55 8.40 7.81 1xl3A1 ASP 229 HA 0.02 0.11 0.41 -0.75 4.63 4.41 1xl3A1 ASP 229 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 1xl3A1 ASP 229 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 1xl3A1 SER 230 H -0.06 0.11 -0.30 -0.55 8.46 7.67 1xl3A1 SER 230 HA -0.02 0.05 0.52 -0.75 4.49 4.30 1xl3A1 SER 230 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.92 1xl3A1 SER 230 HB3 -0.08 0.06 0.12 -0.04 3.93 3.99 1xl3A1 VAL 231 H -0.17 0.32 -0.23 -0.55 8.24 7.61 1xl3A1 VAL 231 HA -0.13 0.08 0.55 -0.75 4.13 3.88 1xl3A1 VAL 231 HB -0.34 0.09 0.13 -0.04 2.12 1.95 1xl3A1 VAL 231 HG13 -0.30 0.01 -0.11 -0.04 0.97 0.52 1xl3A1 VAL 231 HG23 -1.01 0.08 -0.06 -0.04 0.95 -0.07 1xl3A1 ILE 232 H -0.04 0.53 -0.02 -0.55 8.25 8.17 1xl3A1 ILE 232 HA 0.04 0.04 0.41 -0.75 4.18 3.92 1xl3A1 ILE 232 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1xl3A1 ILE 232 HG12 0.08 0.01 0.03 -0.04 1.49 1.56 1xl3A1 ILE 232 HG13 0.02 0.05 0.06 -0.04 1.21 1.29 1xl3A1 ILE 232 HG23 0.05 0.01 -0.13 -0.04 0.93 0.81 1xl3A1 ILE 232 HD13 0.11 -0.03 -0.04 -0.04 0.88 0.88 1xl3A1 LEU 233 H 0.02 0.36 -0.27 -0.55 8.37 7.94 1xl3A1 LEU 233 HA 0.02 0.02 0.44 -0.75 4.35 4.07 1xl3A1 LEU 233 HB2 0.02 0.00 0.10 -0.04 1.64 1.72 1xl3A1 LEU 233 HB3 0.03 0.10 0.13 -0.04 1.64 1.86 1xl3A1 LEU 233 HG 0.03 0.06 -0.30 -0.04 1.64 1.38 1xl3A1 LEU 233 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1xl3A1 LEU 233 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 1xl3A1 PHE 234 H 0.15 0.52 -0.07 -0.55 8.34 8.38 1xl3A1 PHE 234 HA -0.03 -0.01 0.47 -0.75 4.62 4.29 1xl3A1 PHE 234 HB2 -0.06 -0.04 0.14 -0.04 3.15 3.15 1xl3A1 PHE 234 HB3 -0.07 0.12 0.25 -0.04 3.06 3.32 1xl3A1 PHE 234 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 1xl3A1 PHE 234 HE2 -0.00 -0.03 -0.21 -0.04 7.38 7.10 1xl3A1 PHE 234 HZ -0.06 -0.01 -0.14 -0.04 7.32 7.07 1xl3A1 LEU 235 H 0.08 0.53 -0.27 -0.55 8.37 8.15 1xl3A1 LEU 235 HA -0.32 0.02 0.48 -0.75 4.35 3.78 1xl3A1 LEU 235 HB2 0.03 0.14 0.11 -0.04 1.64 1.87 1xl3A1 LEU 235 HB3 -0.00 -0.09 -0.11 -0.04 1.64 1.40 1xl3A1 LEU 235 HG 0.24 0.10 -0.04 -0.04 1.64 1.90 1xl3A1 LEU 235 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.83 1xl3A1 LEU 235 HD23 0.13 -0.02 -0.13 -0.04 0.89 0.83 1xl3A1 GLN 236 H -0.02 0.51 -0.12 -0.55 8.47 8.29 1xl3A1 GLN 236 HA -0.04 -0.02 0.43 -0.75 4.36 3.98 1xl3A1 GLN 236 HB2 -0.01 0.14 0.20 -0.04 2.15 2.44 1xl3A1 GLN 236 HB3 -0.01 -0.11 0.12 -0.04 2.02 1.98 1xl3A1 GLN 236 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.29 1xl3A1 GLN 236 HG3 0.01 0.31 0.03 -0.04 2.39 2.70 1xl3A1 GLN 236 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 1xl3A1 GLN 236 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1xl3A1 ALA 238 HA -0.17 -0.10 0.36 -0.75 4.34 3.68 1xl3A1 ALA 238 HB3 -0.44 0.01 0.09 -0.04 1.41 1.03 1xl3A1 LEU 239 H -0.05 0.84 -0.37 -0.55 8.37 8.24 1xl3A1 LEU 239 HA 0.04 -0.01 0.48 -0.75 4.35 4.10 1xl3A1 LEU 239 HB2 -0.04 0.07 0.06 -0.04 1.64 1.70 1xl3A1 LEU 239 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 1xl3A1 LEU 239 HG 0.00 0.30 0.06 -0.04 1.64 1.96 1xl3A1 LEU 239 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.65 1xl3A1 LEU 239 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.72 1xl3A1 SER 240 H -0.04 0.59 0.22 -0.55 8.46 8.68 1xl3A1 SER 240 HA -0.02 0.02 0.47 -0.75 4.49 4.21 1xl3A1 SER 240 HB2 -0.03 0.04 0.07 -0.04 3.95 3.99 1xl3A1 SER 240 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.81 1xl3A1 ALA 241 H -0.03 0.24 -0.19 -0.55 8.40 7.86 1xl3A1 ALA 241 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1xl3A1 ALA 241 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 1xl3A1 ASP 242 H 0.00 0.46 -0.20 -0.55 8.40 8.11 1xl3A1 ASP 242 HA 0.03 0.00 0.36 -0.75 4.63 4.27 1xl3A1 ASP 242 HB2 0.02 0.20 0.21 -0.04 2.71 3.10 1xl3A1 ASP 242 HB3 0.02 -0.07 0.00 -0.04 2.70 2.62 1xl3A1 LEU 243 H -0.00 0.52 -0.28 -0.55 8.37 8.05 1xl3A1 LEU 243 HA -0.01 -0.07 0.32 -0.75 4.35 3.84 1xl3A1 LEU 243 HB2 -0.01 0.18 0.16 -0.04 1.64 1.92 1xl3A1 LEU 243 HB3 -0.01 0.16 0.08 -0.04 1.64 1.83 1xl3A1 LEU 243 HG -0.01 -0.05 -0.01 -0.04 1.64 1.53 1xl3A1 LEU 243 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1xl3A1 LEU 243 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1xl3A1 GLN 244 H -0.00 0.42 -0.40 -0.55 8.47 7.94 1xl3A1 GLN 244 HA -0.00 0.01 0.48 -0.75 4.36 4.09 1xl3A1 GLN 244 HB2 0.00 0.14 0.20 -0.04 2.15 2.45 1xl3A1 GLN 244 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1xl3A1 GLN 244 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 1xl3A1 GLN 244 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1xl3A1 GLN 244 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1xl3A1 GLN 244 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1xl3A1 SER 245 H 0.01 0.39 -0.11 -0.55 8.46 8.20 1xl3A1 SER 245 HA 0.01 0.10 0.57 -0.75 4.49 4.42 1xl3A1 SER 245 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1xl3A1 SER 245 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 1xl3A1 GLN 246 H 0.00 0.22 -0.45 -0.55 8.47 7.70 1xl3A1 GLN 246 HA 0.01 0.06 0.22 -0.75 4.36 3.89 1xl3A1 GLN 246 HB2 0.00 0.25 -0.06 -0.04 2.15 2.29 1xl3A1 GLN 246 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1xl3A1 GLN 246 HG2 -0.01 0.06 -0.31 -0.04 2.40 2.11 1xl3A1 GLN 246 HG3 -0.00 -0.27 -0.30 -0.04 2.39 1.78 1xl3A1 GLN 246 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 1xl3A1 GLN 246 HE22 -0.00 -0.22 -0.06 -0.04 7.69 7.37 1xl3A1 GLN 247 H 0.00 0.26 -0.08 -0.55 8.47 8.10 1xl3A1 GLN 247 HA -0.00 -0.14 0.18 -0.75 4.36 3.64 1xl3A1 GLN 247 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 1xl3A1 GLN 247 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1xl3A1 GLN 247 HG2 -0.00 0.18 0.05 -0.04 2.40 2.59 1xl3A1 GLN 247 HG3 -0.00 -0.06 0.04 -0.04 2.39 2.34 1xl3A1 GLN 247 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 1xl3A1 GLN 247 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.61 1xl3A1 SER 248 H -0.00 -0.11 -0.16 -0.55 8.46 7.64 1xl3A1 SER 248 HA 0.00 0.21 0.57 -0.75 4.49 4.51 1xl3A1 SER 248 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 1xl3A1 SER 248 HB3 0.00 0.17 0.17 -0.04 3.93 4.22 1xl3A1 GLY 249 H -0.00 -0.04 0.06 -0.55 8.43 7.90 1xl3A1 GLY 249 HA2 -0.00 0.23 0.74 -0.51 4.01 4.47 1xl3A1 GLY 249 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81 1xl3A1 SER 250 H -0.00 0.17 0.18 -0.55 8.46 8.26 1xl3A1 SER 250 HA 0.00 0.16 0.51 -0.75 4.49 4.40 1xl3A1 SER 250 HB2 0.00 -0.02 0.18 -0.04 3.95 4.06 1xl3A1 SER 250 HB3 0.00 0.11 0.00 -0.04 3.93 4.00 1xl3A1 GLY 251 H -0.00 0.03 0.08 -0.55 8.43 8.00 1xl3A1 GLY 251 HA2 -0.01 0.18 0.49 -0.51 4.01 4.16 1xl3A1 GLY 251 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1xl3A1 ARG 252 H -0.01 -0.20 -0.57 -0.55 8.46 7.13 1xl3A1 ARG 252 HA -0.01 0.13 0.33 -0.75 4.34 4.04 1xl3A1 ARG 252 HB2 -0.01 -0.26 -0.08 -0.04 1.90 1.51 1xl3A1 ARG 252 HB3 -0.01 0.15 -0.04 -0.04 1.80 1.87 1xl3A1 ARG 252 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.50 1xl3A1 ARG 252 HG3 -0.01 0.05 -0.00 -0.04 1.67 1.67 1xl3A1 ARG 252 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.17 1xl3A1 ARG 252 HD3 -0.00 -0.05 -0.19 -0.04 3.22 2.94 1xl3A1 GLU 253 H -0.01 0.41 -0.07 -0.55 8.60 8.39 1xl3A1 GLU 253 HA -0.01 0.01 0.37 -0.75 4.29 3.91 1xl3A1 GLU 253 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 1xl3A1 GLU 253 HB3 0.00 0.12 0.23 -0.04 1.99 2.30 1xl3A1 GLU 253 HG2 0.01 -0.00 0.09 -0.04 2.34 2.40 1xl3A1 GLU 253 HG3 0.00 -0.04 0.09 -0.04 2.34 2.36 1xl3A1 LEU 255 HA -0.11 -0.05 0.36 -0.75 4.35 3.80 1xl3A1 LEU 255 HB2 -0.04 0.08 0.10 -0.04 1.64 1.74 1xl3A1 LEU 255 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1xl3A1 LEU 255 HG -0.05 0.17 0.14 -0.04 1.64 1.85 1xl3A1 LEU 255 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.70 1xl3A1 LEU 255 HD23 -0.07 -0.01 0.05 -0.04 0.89 0.82 1xl3A1 GLY 256 H -0.04 0.58 -0.71 -0.55 8.43 7.72 1xl3A1 GLY 256 HA2 -0.03 -0.01 0.46 -0.51 4.01 3.92 1xl3A1 GLY 256 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 1xl3A1 ILE 257 H -0.05 0.45 0.18 -0.55 8.25 8.29 1xl3A1 ILE 257 HA 0.00 0.03 0.44 -0.75 4.18 3.89 1xl3A1 ILE 257 HB -0.01 0.09 0.02 -0.04 1.89 1.96 1xl3A1 ILE 257 HG12 0.03 -0.06 0.03 -0.04 1.49 1.44 1xl3A1 ILE 257 HG13 0.01 0.23 0.08 -0.04 1.21 1.49 1xl3A1 ILE 257 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 1xl3A1 ILE 257 HD13 0.04 -0.02 -0.00 -0.04 0.88 0.86 1xl3A1 VAL 258 H -0.21 0.25 -0.15 -0.55 8.24 7.58 1xl3A1 VAL 258 HA -0.47 -0.03 0.46 -0.75 4.13 3.33 1xl3A1 VAL 258 HB -0.25 0.16 0.07 -0.04 2.12 2.06 1xl3A1 VAL 258 HG13 -0.35 -0.02 -0.05 -0.04 0.97 0.51 1xl3A1 VAL 258 HG23 -0.87 0.02 0.06 -0.04 0.95 0.11 1xl3A1 ILE 259 H -0.09 0.47 -0.23 -0.55 8.25 7.85 1xl3A1 ILE 259 HA -0.04 0.04 0.40 -0.75 4.18 3.82 1xl3A1 ILE 259 HB -0.04 0.09 0.19 -0.04 1.89 2.09 1xl3A1 ILE 259 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.37 1xl3A1 ILE 259 HG13 -0.07 0.13 0.04 -0.04 1.21 1.27 1xl3A1 ILE 259 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.74 1xl3A1 ILE 259 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.58 1xl3A1 SER 260 H -0.01 0.64 0.02 -0.55 8.46 8.56 1xl3A1 SER 260 HA 0.01 0.00 0.57 -0.75 4.49 4.32 1xl3A1 SER 260 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1xl3A1 SER 260 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.81 1xl3A1 ASP 261 H 0.04 0.53 -0.15 -0.55 8.40 8.27 1xl3A1 ASP 261 HA 0.10 -0.02 0.62 -0.75 4.63 4.58 1xl3A1 ASP 261 HB2 0.12 0.17 0.21 -0.04 2.71 3.17 1xl3A1 ASP 261 HB3 0.21 -0.11 0.02 -0.04 2.70 2.78 1xl3A1 LEU 262 H 0.04 0.57 -0.11 -0.55 8.37 8.32 1xl3A1 LEU 262 HA 0.10 -0.03 0.46 -0.75 4.35 4.12 1xl3A1 LEU 262 HB2 0.02 0.12 0.16 -0.04 1.64 1.89 1xl3A1 LEU 262 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1xl3A1 LEU 262 HG 0.04 0.07 0.02 -0.04 1.64 1.73 1xl3A1 LEU 262 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 1xl3A1 LEU 262 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.88 1xl3A1 GLN 263 H 0.03 0.50 -0.09 -0.55 8.47 8.38 1xl3A1 GLN 263 HA 0.03 -0.03 0.37 -0.75 4.36 3.98 1xl3A1 GLN 263 HB2 0.02 0.15 0.22 -0.04 2.15 2.49 1xl3A1 GLN 263 HB3 0.01 -0.09 0.14 -0.04 2.02 2.03 1xl3A1 GLN 263 HG2 0.01 -0.07 0.05 -0.04 2.40 2.34 1xl3A1 GLN 263 HG3 0.01 0.17 0.06 -0.04 2.39 2.59 1xl3A1 GLN 263 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 1xl3A1 GLN 263 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1xl3A1 LEU 265 HA 0.21 -0.16 0.18 -0.75 4.35 3.82 1xl3A1 LEU 265 HB2 0.16 0.22 0.12 -0.04 1.64 2.09 1xl3A1 LEU 265 HB3 0.25 -0.13 0.08 -0.04 1.64 1.79 1xl3A1 LEU 265 HG 0.17 0.20 0.07 -0.04 1.64 2.04 1xl3A1 LEU 265 HD13 0.30 -0.01 -0.01 -0.04 0.93 1.16 1xl3A1 LEU 265 HD23 0.07 -0.04 0.05 -0.04 0.89 0.93 1xl3A1 GLU 267 HA -0.02 -0.09 0.36 -0.75 4.29 3.79 1xl3A1 GLU 267 HB2 -0.11 0.04 -0.12 -0.04 2.09 1.86 1xl3A1 GLU 267 HB3 -0.17 -0.09 -0.11 -0.04 1.99 1.59 1xl3A1 GLU 267 HG2 -0.02 0.21 0.13 -0.04 2.34 2.62 1xl3A1 GLU 267 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.23 1xl3A1 PHE 268 H 0.16 0.40 -0.86 -0.55 8.34 7.49 1xl3A1 PHE 268 HA -0.05 0.04 0.53 -0.75 4.62 4.40 1xl3A1 PHE 268 HB2 -0.08 0.26 0.09 -0.04 3.15 3.39 1xl3A1 PHE 268 HB3 -0.15 -0.08 -0.06 -0.04 3.06 2.73 1xl3A1 PHE 268 HD2 -0.09 0.05 0.01 -0.04 7.28 7.20 1xl3A1 PHE 268 HE2 -0.08 -0.00 -0.02 -0.04 7.38 7.23 1xl3A1 PHE 268 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.15 1xl3A1 GLY 269 H 0.15 0.69 0.14 -0.55 8.43 8.86 1xl3A1 GLY 269 HA2 0.11 0.02 0.30 -0.51 4.01 3.94 1xl3A1 GLY 269 HA3 0.09 0.08 0.17 -0.51 4.01 3.85 1xl3A1 SER 270 H 0.04 0.33 -0.49 -0.55 8.46 7.80 1xl3A1 SER 270 HA 0.03 0.07 0.15 -0.75 4.49 3.98 1xl3A1 SER 270 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1xl3A1 SER 270 HB3 0.00 0.14 0.04 -0.04 3.93 4.07 1xl3A1 VAL 271 H 0.06 0.51 0.16 -0.55 8.24 8.42 1xl3A1 VAL 271 HA 0.03 0.13 0.78 -0.75 4.13 4.32 1xl3A1 VAL 271 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1xl3A1 VAL 271 HG13 0.11 0.02 0.06 -0.04 0.97 1.11 1xl3A1 VAL 271 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1xl3A1 SER 272 H 0.06 -0.21 0.08 -0.55 8.46 7.85 1xl3A1 SER 272 HA 0.06 0.15 0.24 -0.75 4.49 4.18 1xl3A1 SER 272 HB2 0.07 0.14 0.09 -0.04 3.95 4.21 1xl3A1 SER 272 HB3 0.08 -0.14 0.18 -0.04 3.93 4.01 1xl3A1 ASP 273 H 0.05 0.01 -0.20 -0.55 8.40 7.71 1xl3A1 ASP 273 HA 0.07 0.17 0.62 -0.75 4.63 4.74 1xl3A1 ASP 273 HB2 0.05 -0.04 0.05 -0.04 2.71 2.72 1xl3A1 ASP 273 HB3 0.05 0.07 -0.01 -0.04 2.70 2.77 1xl3A1 GLN 274 H 0.06 0.04 -0.12 -0.55 8.47 7.90 1xl3A1 GLN 274 HA 0.09 0.07 0.57 -0.75 4.36 4.33 1xl3A1 GLN 274 HB2 0.06 0.10 0.14 -0.04 2.15 2.41 1xl3A1 GLN 274 HB3 0.08 -0.01 -0.07 -0.04 2.02 1.98 1xl3A1 GLN 274 HG2 0.04 0.01 0.04 -0.04 2.40 2.45 1xl3A1 GLN 274 HG3 0.05 -0.01 0.05 -0.04 2.39 2.44 1xl3A1 GLN 274 HE21 0.03 0.13 0.13 -0.04 6.97 7.22 1xl3A1 GLN 274 HE22 0.04 -0.12 0.04 -0.04 7.69 7.61 1xl3A1 VAL 275 H 0.09 0.35 -0.21 -0.55 8.24 7.92 1xl3A1 VAL 275 HA 0.14 0.03 0.31 -0.75 4.13 3.85 1xl3A1 VAL 275 HB 0.06 0.12 0.14 -0.04 2.12 2.40 1xl3A1 VAL 275 HG13 0.04 -0.01 0.08 -0.04 0.97 1.04 1xl3A1 VAL 275 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1xl3A1 GLY 277 HA2 0.14 -0.07 0.34 -0.51 4.01 3.91 1xl3A1 GLY 277 HA3 0.12 0.02 0.24 -0.51 4.01 3.88 1xl3A1 PHE 278 H 0.35 0.59 -0.62 -0.55 8.34 8.10 1xl3A1 PHE 278 HA 0.20 -0.01 0.53 -0.75 4.62 4.59 1xl3A1 PHE 278 HB2 0.17 0.06 0.12 -0.04 3.15 3.46 1xl3A1 PHE 278 HB3 0.23 0.12 0.18 -0.04 3.06 3.55 1xl3A1 PHE 278 HD2 0.27 0.02 -0.12 -0.04 7.28 7.41 1xl3A1 PHE 278 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.40 1xl3A1 PHE 278 HZ -0.31 -0.01 -0.01 -0.04 7.32 6.95 1xl3A1 TRP 279 H 0.59 0.71 0.36 -0.55 7.97 9.08 1xl3A1 TRP 279 HA 0.31 0.00 0.32 -0.75 4.62 4.49 1xl3A1 TRP 279 HB2 0.20 0.06 0.13 -0.04 3.23 3.58 1xl3A1 TRP 279 HB3 0.15 0.02 -0.02 -0.04 3.23 3.35 1xl3A1 TRP 279 HD1 0.15 -0.02 0.02 -0.04 7.22 7.33 1xl3A1 TRP 279 HE1 0.09 -0.00 -0.01 -0.04 10.20 10.24 1xl3A1 TRP 279 HE3 0.08 0.00 -0.21 -0.04 7.59 7.43 1xl3A1 TRP 279 HZ2 0.06 -0.00 -0.02 -0.04 7.44 7.44 1xl3A1 TRP 279 HZ3 0.05 -0.01 -0.06 -0.04 7.13 7.08 1xl3A1 TRP 279 HH2 0.04 0.00 -0.02 -0.04 7.19 7.17 1xl3A1 GLN 280 H 0.30 0.18 -0.44 -0.55 8.47 7.98 1xl3A1 GLN 280 HA -0.29 0.07 0.38 -0.75 4.36 3.77 1xl3A1 GLN 280 HB2 0.15 0.14 0.08 -0.04 2.15 2.48 1xl3A1 GLN 280 HB3 0.06 -0.01 -0.03 -0.04 2.02 2.00 1xl3A1 GLN 280 HG2 0.31 -0.00 -0.02 -0.04 2.40 2.65 1xl3A1 GLN 280 HG3 0.52 -0.02 -0.07 -0.04 2.39 2.78 1xl3A1 GLN 280 HE21 0.14 -0.03 -0.00 -0.04 6.97 7.04 1xl3A1 GLN 280 HE22 0.25 -0.01 -0.02 -0.04 7.69 7.88 1xl3A1 PHE 281 H 0.05 0.43 -0.09 -0.55 8.34 8.18 1xl3A1 PHE 281 HA -0.28 0.02 0.51 -0.75 4.62 4.11 1xl3A1 PHE 281 HB2 -0.32 0.08 0.20 -0.04 3.15 3.06 1xl3A1 PHE 281 HB3 -0.84 0.07 0.22 -0.04 3.06 2.47 1xl3A1 PHE 281 HD2 -1.23 0.01 0.01 -0.04 7.28 6.03 1xl3A1 PHE 281 HE2 -0.29 -0.03 -0.00 -0.04 7.38 7.02 1xl3A1 PHE 281 HZ -0.17 -0.04 0.00 -0.04 7.32 7.07 1xl3A1 PHE 282 H -0.13 0.44 -0.12 -0.55 8.34 7.97 1xl3A1 PHE 282 HA -0.30 0.08 0.35 -0.75 4.62 3.99 1xl3A1 PHE 282 HB2 -0.19 0.08 0.04 -0.04 3.15 3.03 1xl3A1 PHE 282 HB3 -0.12 -0.04 0.02 -0.04 3.06 2.88 1xl3A1 PHE 282 HD2 -0.95 0.06 0.02 -0.04 7.28 6.37 1xl3A1 PHE 282 HE2 -0.49 -0.03 0.00 -0.04 7.38 6.82 1xl3A1 PHE 282 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 1xl3A1 SER 283 H -0.33 0.52 -0.19 -0.55 8.46 7.91 1xl3A1 SER 283 HA -0.22 0.12 0.69 -0.75 4.49 4.33 1xl3A1 SER 283 HB2 -0.50 -0.08 0.08 -0.04 3.95 3.41 1xl3A1 SER 283 HB3 -0.80 -0.03 0.09 -0.04 3.93 3.15