============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 5 1.040 57.862 10.374 35.523 -99.200 -91.000 TRP6 5 1.020 55.873 10.525 36.794 -99.200 -91.000 HIS 9 0.900 64.365 6.182 44.416 -99.200 -91.000 TYR 12 0.840 58.294 -1.272 39.168 -99.200 -91.000 TYR 17 0.840 51.698 -9.664 39.473 -99.200 -91.000 HIS 28 0.900 63.680 -11.704 34.269 -99.200 -91.000 PHE 34 1.000 59.604 0.482 35.488 -99.200 -91.000 TRP 37 1.040 63.036 2.671 29.300 -99.200 -91.000 TRP6 37 1.020 63.619 3.657 27.231 -99.200 -91.000 PHE 45 1.000 62.594 3.671 36.464 -99.200 -91.000 PHE 59 1.000 49.666 -7.609 32.657 -99.200 -91.000 HIS 64 0.900 41.590 0.139 29.648 -99.200 -91.000 PHE 70 1.000 44.322 -2.047 26.171 -99.200 -91.000 HIS 79 0.900 45.964 2.166 26.307 -99.200 -91.000 PHE 81 1.000 46.784 7.002 30.008 -99.200 -91.000 HIS 92 0.900 45.819 1.695 31.779 -99.200 -91.000 PHE 93 1.000 52.019 -3.758 29.695 -99.200 -91.000 TRP 99 1.040 49.863 -9.680 27.670 -99.200 -91.000 TRP6 99 1.020 50.932 -8.135 26.236 -99.200 -91.000 PHE 103 1.000 63.078 -16.313 19.922 -99.200 -91.000 TYR 106 0.840 50.700 -10.175 19.634 -99.200 -91.000 HIS 109 0.900 62.321 -6.991 28.757 -99.200 -91.000 HIS 114 0.900 56.455 1.550 22.214 -99.200 -91.000 HIS 118 0.900 54.826 5.968 24.271 -99.200 -91.000 HIS 124 0.900 54.168 5.687 19.218 -99.200 -91.000 TYR 133 0.840 58.283 1.187 13.566 -99.200 -91.000 TYR 136 0.840 55.394 -8.078 19.426 -99.200 -91.000 PHE 138 1.000 60.951 -11.203 21.414 -99.200 -91.000 TYR 156 0.840 63.503 11.720 32.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0tA1 GLY 105 HA2 -0.05 -0.04 0.21 -0.51 4.01 3.62 2j0tA1 GLY 105 HA3 -0.04 -0.07 0.13 -0.51 4.01 3.52 2j0tA1 ASN 106 H -0.07 0.23 0.06 -0.55 8.53 8.21 2j0tA1 ASN 106 HA -0.07 0.12 0.71 -0.75 4.76 4.77 2j0tA1 ASN 106 HB2 -0.06 0.01 -0.15 -0.04 2.88 2.64 2j0tA1 ASN 106 HB3 -0.08 0.01 0.03 -0.04 2.79 2.72 2j0tA1 ASN 106 HD21 -0.06 -0.07 0.01 -0.04 7.03 6.88 2j0tA1 ASN 106 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 2j0tA1 PRO 107 HA -0.16 -0.05 0.31 -0.51 4.44 4.02 2j0tA1 PRO 107 HB2 -0.14 0.02 0.16 -0.04 2.28 2.28 2j0tA1 PRO 107 HB3 -0.18 0.18 0.07 -0.04 2.02 2.05 2j0tA1 PRO 107 HG2 -0.10 -0.01 0.08 -0.04 2.03 1.96 2j0tA1 PRO 107 HG3 -0.10 0.02 0.09 -0.04 2.03 1.99 2j0tA1 PRO 107 HD2 -0.08 0.09 0.22 -0.04 3.68 3.86 2j0tA1 PRO 107 HD3 -0.08 0.11 0.13 -0.04 3.65 3.76 2j0tA1 ARG 108 H -0.16 0.12 0.12 -0.55 8.46 7.98 2j0tA1 ARG 108 HA -0.15 0.24 0.75 -0.75 4.34 4.43 2j0tA1 ARG 108 HB2 -0.23 0.03 0.09 -0.04 1.90 1.75 2j0tA1 ARG 108 HB3 -0.22 0.17 0.02 -0.04 1.80 1.73 2j0tA1 ARG 108 HG2 -0.10 -0.06 -0.05 -0.04 1.67 1.42 2j0tA1 ARG 108 HG3 -0.03 -0.09 -0.27 -0.04 1.67 1.24 2j0tA1 ARG 108 HD2 -0.06 -0.11 -0.05 -0.04 3.22 2.97 2j0tA1 ARG 108 HD3 -0.15 0.10 -0.06 -0.04 3.22 3.07 2j0tA1 TRP 109 H 0.41 0.26 0.15 -0.55 7.97 8.24 2j0tA1 TRP 109 HA 0.09 -0.05 0.61 -0.75 4.62 4.52 2j0tA1 TRP 109 HB2 0.14 0.08 0.17 -0.04 3.23 3.58 2j0tA1 TRP 109 HB3 0.06 -0.03 0.04 -0.04 3.23 3.26 2j0tA1 TRP 109 HD1 0.13 0.03 0.12 -0.04 7.22 7.46 2j0tA1 TRP 109 HE1 0.09 0.49 0.12 -0.04 10.20 10.86 2j0tA1 TRP 109 HE3 0.05 -0.10 0.04 -0.04 7.59 7.53 2j0tA1 TRP 109 HZ2 0.07 0.08 -0.05 -0.04 7.44 7.50 2j0tA1 TRP 109 HZ3 0.03 -0.06 -0.05 -0.04 7.13 7.01 2j0tA1 TRP 109 HH2 0.04 0.38 0.03 -0.04 7.19 7.60 2j0tA1 GLU 110 H 0.27 0.07 0.20 -0.55 8.60 8.58 2j0tA1 GLU 110 HA 0.13 0.14 0.45 -0.75 4.29 4.26 2j0tA1 GLU 110 HB2 0.14 -0.08 0.13 -0.04 2.09 2.24 2j0tA1 GLU 110 HB3 0.09 -0.03 0.01 -0.04 1.99 2.02 2j0tA1 GLU 110 HG2 0.06 0.09 0.05 -0.04 2.34 2.50 2j0tA1 GLU 110 HG3 0.05 -0.05 0.04 -0.04 2.34 2.33 2j0tA1 GLN 111 H 0.22 -0.01 -0.07 -0.55 8.47 8.06 2j0tA1 GLN 111 HA 0.07 0.12 0.74 -0.75 4.36 4.54 2j0tA1 GLN 111 HB2 0.02 -0.08 0.12 -0.04 2.15 2.17 2j0tA1 GLN 111 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 2j0tA1 GLN 111 HG2 -0.04 0.03 -0.32 -0.04 2.40 2.02 2j0tA1 GLN 111 HG3 -0.05 0.19 -0.03 -0.04 2.39 2.46 2j0tA1 GLN 111 HE21 0.13 0.00 0.02 -0.04 6.97 7.08 2j0tA1 GLN 111 HE22 -0.09 0.03 0.03 -0.04 7.69 7.62 2j0tA1 THR 112 H 0.02 0.05 0.16 -0.55 8.28 7.96 2j0tA1 THR 112 HA -0.10 0.27 0.80 -0.75 4.39 4.61 2j0tA1 THR 112 HB -0.08 0.17 0.08 -0.04 4.32 4.45 2j0tA1 THR 112 HG23 0.04 0.02 -0.05 -0.04 1.22 1.20 2j0tA1 HIS 113 H 0.01 -0.01 0.04 -0.55 8.41 7.91 2j0tA1 HIS 113 HA -0.25 0.18 0.95 -0.75 4.63 4.76 2j0tA1 HIS 113 HB2 -0.10 -0.02 0.06 -0.04 3.26 3.16 2j0tA1 HIS 113 HB3 -0.10 -0.04 0.14 -0.04 3.20 3.15 2j0tA1 HIS 113 HD2 -0.14 0.02 -0.52 -0.04 6.97 6.29 2j0tA1 HIS 113 HE1 -0.06 -0.02 -0.09 -0.04 7.75 7.54 2j0tA1 LEU 114 H -0.48 0.86 0.32 -0.55 8.37 8.53 2j0tA1 LEU 114 HA -0.23 0.11 0.87 -0.75 4.35 4.35 2j0tA1 LEU 114 HB2 -0.39 0.09 0.06 -0.04 1.64 1.36 2j0tA1 LEU 114 HB3 -0.31 -0.01 0.01 -0.04 1.64 1.29 2j0tA1 LEU 114 HG -0.44 -0.03 -0.44 -0.04 1.64 0.70 2j0tA1 LEU 114 HD13 -0.49 0.02 -0.07 -0.04 0.93 0.34 2j0tA1 LEU 114 HD23 -1.15 -0.00 -0.04 -0.04 0.89 -0.35 2j0tA1 THR 115 H -0.16 0.14 0.27 -0.55 8.28 7.97 2j0tA1 THR 115 HA -0.04 0.21 1.11 -0.75 4.39 4.92 2j0tA1 THR 115 HB -0.07 0.09 0.09 -0.04 4.32 4.39 2j0tA1 THR 115 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 2j0tA1 TYR 116 H -0.22 0.65 0.35 -0.55 8.29 8.52 2j0tA1 TYR 116 HA -0.01 0.17 0.77 -0.75 4.56 4.73 2j0tA1 TYR 116 HB2 0.10 0.14 0.13 -0.04 3.06 3.39 2j0tA1 TYR 116 HB3 -0.16 0.01 -0.15 -0.04 2.98 2.65 2j0tA1 TYR 116 HD2 -0.21 -0.00 -0.28 -0.04 7.15 6.61 2j0tA1 TYR 116 HE2 -0.08 -0.01 -0.22 -0.04 6.85 6.49 2j0tA1 ARG 117 H 0.19 0.60 0.33 -0.55 8.46 9.03 2j0tA1 ARG 117 HA -0.03 0.19 0.81 -0.75 4.34 4.56 2j0tA1 ARG 117 HB2 -0.01 0.07 -0.17 -0.04 1.90 1.75 2j0tA1 ARG 117 HB3 0.05 -0.09 -0.04 -0.04 1.80 1.68 2j0tA1 ARG 117 HG2 0.05 -0.11 -0.37 -0.04 1.67 1.19 2j0tA1 ARG 117 HG3 0.04 0.04 -0.20 -0.04 1.67 1.50 2j0tA1 ARG 117 HD2 0.03 0.07 -0.28 -0.04 3.22 3.00 2j0tA1 ARG 117 HD3 0.01 -0.04 -0.50 -0.04 3.22 2.64 2j0tA1 ILE 118 H 0.07 0.21 0.11 -0.55 8.25 8.09 2j0tA1 ILE 118 HA 0.00 0.17 0.92 -0.75 4.18 4.52 2j0tA1 ILE 118 HB -0.14 -0.01 0.12 -0.04 1.89 1.82 2j0tA1 ILE 118 HG12 0.06 0.04 -0.08 -0.04 1.49 1.47 2j0tA1 ILE 118 HG13 0.21 -0.05 -0.10 -0.04 1.21 1.22 2j0tA1 ILE 118 HG23 -0.63 -0.02 -0.18 -0.04 0.93 0.06 2j0tA1 ILE 118 HD13 0.16 -0.01 -0.10 -0.04 0.88 0.89 2j0tA1 GLU 119 H 0.02 0.74 0.28 -0.55 8.60 9.10 2j0tA1 GLU 119 HA 0.05 0.03 0.31 -0.75 4.29 3.93 2j0tA1 GLU 119 HB2 0.05 -0.06 0.21 -0.04 2.09 2.24 2j0tA1 GLU 119 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.96 2j0tA1 GLU 119 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.30 2j0tA1 GLU 119 HG3 0.07 0.09 -0.05 -0.04 2.34 2.41 2j0tA1 ASN 120 H 0.04 0.18 0.16 -0.55 8.53 8.36 2j0tA1 ASN 120 HA 0.14 0.19 0.73 -0.75 4.76 5.07 2j0tA1 ASN 120 HB2 0.11 0.02 0.13 -0.04 2.88 3.10 2j0tA1 ASN 120 HB3 0.09 0.04 -0.08 -0.04 2.79 2.81 2j0tA1 ASN 120 HD21 0.19 0.39 0.12 -0.04 7.03 7.68 2j0tA1 ASN 120 HD22 0.13 0.05 -0.08 -0.04 7.74 7.80 2j0tA1 TYR 121 H 0.24 0.19 0.14 -0.55 8.29 8.31 2j0tA1 TYR 121 HA 0.01 0.12 0.83 -0.75 4.56 4.78 2j0tA1 TYR 121 HB2 -0.01 -0.00 0.07 -0.04 3.06 3.08 2j0tA1 TYR 121 HB3 -0.08 0.10 -0.04 -0.04 2.98 2.92 2j0tA1 TYR 121 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 2j0tA1 TYR 121 HE2 0.05 0.04 -0.03 -0.04 6.85 6.87 2j0tA1 THR 122 H -0.75 0.09 0.14 -0.55 8.28 7.21 2j0tA1 THR 122 HA -0.22 0.20 0.64 -0.75 4.39 4.26 2j0tA1 THR 122 HB -1.33 0.06 0.09 -0.04 4.32 3.11 2j0tA1 THR 122 HG23 -0.71 -0.02 0.06 -0.04 1.22 0.50 2j0tA1 PRO 123 HA -0.02 0.13 0.52 -0.51 4.44 4.56 2j0tA1 PRO 123 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.26 2j0tA1 PRO 123 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2j0tA1 PRO 123 HG2 0.01 0.04 0.07 -0.04 2.03 2.12 2j0tA1 PRO 123 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2j0tA1 PRO 123 HD2 -0.01 0.12 0.21 -0.04 3.68 3.97 2j0tA1 PRO 123 HD3 -0.03 0.19 0.30 -0.04 3.65 4.07 2j0tA1 ASP 124 H -0.03 0.00 -0.38 -0.55 8.40 7.44 2j0tA1 ASP 124 HA 0.01 0.09 0.48 -0.75 4.63 4.45 2j0tA1 ASP 124 HB2 0.11 -0.06 0.07 -0.04 2.71 2.79 2j0tA1 ASP 124 HB3 0.07 0.21 0.16 -0.04 2.70 3.10 2j0tA1 LEU 125 H -0.04 0.25 -0.25 -0.55 8.37 7.78 2j0tA1 LEU 125 HA -0.00 0.20 0.82 -0.75 4.35 4.61 2j0tA1 LEU 125 HB2 -0.02 -0.07 -0.13 -0.04 1.64 1.38 2j0tA1 LEU 125 HB3 -0.01 0.02 -0.17 -0.04 1.64 1.44 2j0tA1 LEU 125 HG 0.01 -0.06 -0.08 -0.04 1.64 1.47 2j0tA1 LEU 125 HD13 0.04 0.05 -0.08 -0.04 0.93 0.89 2j0tA1 LEU 125 HD23 0.05 -0.03 -0.41 -0.04 0.89 0.46 2j0tA1 PRO 126 HA -0.04 0.15 0.61 -0.51 4.44 4.65 2j0tA1 PRO 126 HB2 -0.02 -0.18 0.04 -0.04 2.28 2.07 2j0tA1 PRO 126 HB3 -0.03 0.08 0.13 -0.04 2.02 2.16 2j0tA1 PRO 126 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2j0tA1 PRO 126 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 2j0tA1 PRO 126 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 2j0tA1 PRO 126 HD3 -0.01 0.27 0.17 -0.04 3.65 4.04 2j0tA1 ARG 127 H -0.09 0.21 0.17 -0.55 8.46 8.20 2j0tA1 ARG 127 HA -0.13 0.11 0.33 -0.75 4.34 3.90 2j0tA1 ARG 127 HB2 -0.26 0.07 0.16 -0.04 1.90 1.83 2j0tA1 ARG 127 HB3 -0.17 -0.02 0.09 -0.04 1.80 1.66 2j0tA1 ARG 127 HG2 -0.46 -0.04 -0.06 -0.04 1.67 1.08 2j0tA1 ARG 127 HG3 -1.39 0.04 0.05 -0.04 1.67 0.32 2j0tA1 ARG 127 HD2 -0.31 0.02 0.02 -0.04 3.22 2.92 2j0tA1 ARG 127 HD3 -0.21 -0.01 -0.02 -0.04 3.22 2.94 2j0tA1 ALA 128 H -0.04 0.10 -0.20 -0.55 8.40 7.71 2j0tA1 ALA 128 HA 0.03 0.10 0.41 -0.75 4.34 4.13 2j0tA1 ALA 128 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2j0tA1 ASP 129 H 0.01 0.22 -0.24 -0.55 8.40 7.84 2j0tA1 ASP 129 HA 0.03 0.07 0.50 -0.75 4.63 4.48 2j0tA1 ASP 129 HB2 0.01 0.15 0.07 -0.04 2.71 2.89 2j0tA1 ASP 129 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 2j0tA1 VAL 130 H 0.08 0.42 -0.25 -0.55 8.24 7.94 2j0tA1 VAL 130 HA 0.04 0.03 0.51 -0.75 4.13 3.96 2j0tA1 VAL 130 HB 0.36 0.14 0.10 -0.04 2.12 2.68 2j0tA1 VAL 130 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 2j0tA1 VAL 130 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 2j0tA1 ASP 131 H 0.19 0.58 -0.02 -0.55 8.40 8.60 2j0tA1 ASP 131 HA 0.20 0.03 0.39 -0.75 4.63 4.50 2j0tA1 ASP 131 HB2 0.12 0.07 0.16 -0.04 2.71 3.03 2j0tA1 ASP 131 HB3 0.14 -0.02 -0.00 -0.04 2.70 2.78 2j0tA1 HIS 132 H 0.17 0.42 -0.31 -0.55 8.41 8.15 2j0tA1 HIS 132 HA 0.02 0.03 0.44 -0.75 4.63 4.37 2j0tA1 HIS 132 HB2 0.00 0.12 0.13 -0.04 3.26 3.48 2j0tA1 HIS 132 HB3 -0.02 0.05 0.12 -0.04 3.20 3.31 2j0tA1 HIS 132 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 2j0tA1 HIS 132 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.61 2j0tA1 ALA 133 H 0.09 0.50 -0.16 -0.55 8.40 8.28 2j0tA1 ALA 133 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 2j0tA1 ALA 133 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2j0tA1 ILE 134 H 0.02 0.51 -0.23 -0.55 8.25 8.01 2j0tA1 ILE 134 HA -0.09 0.04 0.36 -0.75 4.18 3.73 2j0tA1 ILE 134 HB 0.11 0.08 0.07 -0.04 1.89 2.11 2j0tA1 ILE 134 HG12 -0.02 0.19 0.01 -0.04 1.49 1.63 2j0tA1 ILE 134 HG13 0.01 -0.02 -0.08 -0.04 1.21 1.08 2j0tA1 ILE 134 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 2j0tA1 ILE 134 HD13 -0.20 -0.01 -0.12 -0.04 0.88 0.51 2j0tA1 GLU 135 H 0.05 0.54 -0.10 -0.55 8.60 8.55 2j0tA1 GLU 135 HA 0.16 0.03 0.37 -0.75 4.29 4.10 2j0tA1 GLU 135 HB2 0.11 0.15 0.15 -0.04 2.09 2.46 2j0tA1 GLU 135 HB3 -0.06 0.00 0.13 -0.04 1.99 2.02 2j0tA1 GLU 135 HG2 0.06 -0.02 -0.06 -0.04 2.34 2.28 2j0tA1 GLU 135 HG3 0.14 -0.01 0.02 -0.04 2.34 2.44 2j0tA1 LYS 136 H -0.20 0.60 -0.09 -0.55 8.42 8.18 2j0tA1 LYS 136 HA -0.10 0.02 0.42 -0.75 4.32 3.90 2j0tA1 LYS 136 HB2 -0.52 0.26 0.15 -0.04 1.87 1.72 2j0tA1 LYS 136 HB3 -0.49 -0.02 -0.03 -0.04 1.79 1.22 2j0tA1 LYS 136 HG2 -0.40 -0.03 0.02 -0.04 1.46 1.01 2j0tA1 LYS 136 HG3 -0.19 -0.01 0.05 -0.04 1.46 1.26 2j0tA1 LYS 136 HD2 -0.22 -0.03 -0.07 -0.04 1.69 1.32 2j0tA1 LYS 136 HD3 -0.79 0.06 0.05 -0.04 1.68 0.96 2j0tA1 LYS 136 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2j0tA1 LYS 136 HE3 -0.10 -0.02 -0.00 -0.04 2.99 2.83 2j0tA1 ALA 137 H 0.02 0.32 -0.46 -0.55 8.40 7.74 2j0tA1 ALA 137 HA 0.03 0.03 0.54 -0.75 4.34 4.18 2j0tA1 ALA 137 HB3 -0.09 0.05 0.00 -0.04 1.41 1.34 2j0tA1 PHE 138 H -0.10 0.54 -0.06 -0.55 8.34 8.16 2j0tA1 PHE 138 HA -0.20 0.06 0.42 -0.75 4.62 4.14 2j0tA1 PHE 138 HB2 -0.26 0.12 0.14 -0.04 3.15 3.12 2j0tA1 PHE 138 HB3 -0.40 -0.04 -0.07 -0.04 3.06 2.50 2j0tA1 PHE 138 HD2 -1.36 0.02 -0.12 -0.04 7.28 5.79 2j0tA1 PHE 138 HE2 -0.89 0.01 -0.12 -0.04 7.38 6.33 2j0tA1 PHE 138 HZ -0.31 0.03 -0.10 -0.04 7.32 6.90 2j0tA1 GLN 139 H 0.06 0.43 -0.29 -0.55 8.47 8.13 2j0tA1 GLN 139 HA 0.13 0.02 0.37 -0.75 4.36 4.12 2j0tA1 GLN 139 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 2j0tA1 GLN 139 HB3 -0.01 0.14 0.12 -0.04 2.02 2.23 2j0tA1 GLN 139 HG2 0.01 -0.00 -0.15 -0.04 2.40 2.21 2j0tA1 GLN 139 HG3 0.04 -0.01 0.02 -0.04 2.39 2.40 2j0tA1 GLN 139 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2j0tA1 GLN 139 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 2j0tA1 LEU 140 H -0.09 0.40 -0.29 -0.55 8.37 7.85 2j0tA1 LEU 140 HA -0.14 -0.01 0.39 -0.75 4.35 3.83 2j0tA1 LEU 140 HB2 -0.64 0.21 0.10 -0.04 1.64 1.27 2j0tA1 LEU 140 HB3 -0.58 -0.13 0.01 -0.04 1.64 0.90 2j0tA1 LEU 140 HG -0.08 0.30 0.16 -0.04 1.64 1.97 2j0tA1 LEU 140 HD13 -0.26 -0.03 -0.07 -0.04 0.93 0.53 2j0tA1 LEU 140 HD23 -0.10 -0.04 0.07 -0.04 0.89 0.78 2j0tA1 TRP 141 H 0.01 0.31 -0.34 -0.55 7.97 7.40 2j0tA1 TRP 141 HA 0.07 0.04 0.49 -0.75 4.62 4.48 2j0tA1 TRP 141 HB2 0.13 0.11 0.05 -0.04 3.23 3.47 2j0tA1 TRP 141 HB3 0.16 0.01 -0.03 -0.04 3.23 3.33 2j0tA1 TRP 141 HD1 -0.20 0.01 -0.11 -0.04 7.22 6.88 2j0tA1 TRP 141 HE1 -0.14 0.24 -0.01 -0.04 10.20 10.25 2j0tA1 TRP 141 HE3 0.07 0.02 -0.03 -0.04 7.59 7.61 2j0tA1 TRP 141 HZ2 -0.09 0.10 -0.04 -0.04 7.44 7.38 2j0tA1 TRP 141 HZ3 0.03 0.05 -0.09 -0.04 7.13 7.08 2j0tA1 TRP 141 HH2 -0.03 -0.14 -0.03 -0.04 7.19 6.96 2j0tA1 SER 142 H 0.36 0.48 -0.01 -0.55 8.46 8.75 2j0tA1 SER 142 HA 0.20 0.06 0.54 -0.75 4.49 4.54 2j0tA1 SER 142 HB2 0.11 0.03 0.13 -0.04 3.95 4.18 2j0tA1 SER 142 HB3 0.37 -0.03 0.04 -0.04 3.93 4.26 2j0tA1 ASN 143 H 0.10 0.35 -0.40 -0.55 8.53 8.04 2j0tA1 ASN 143 HA 0.05 0.01 0.45 -0.75 4.76 4.51 2j0tA1 ASN 143 HB2 0.00 0.19 0.11 -0.04 2.88 3.14 2j0tA1 ASN 143 HB3 0.01 -0.09 0.01 -0.04 2.79 2.67 2j0tA1 ASN 143 HD21 -0.01 -0.09 -0.06 -0.04 7.03 6.84 2j0tA1 ASN 143 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 2j0tA1 VAL 144 H 0.12 0.30 -0.35 -0.55 8.24 7.77 2j0tA1 VAL 144 HA 0.07 0.11 0.90 -0.75 4.13 4.44 2j0tA1 VAL 144 HB 0.10 -0.04 0.16 -0.04 2.12 2.30 2j0tA1 VAL 144 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 2j0tA1 VAL 144 HG23 0.17 0.03 0.00 -0.04 0.95 1.11 2j0tA1 THR 145 H 0.11 0.26 -0.18 -0.55 8.28 7.93 2j0tA1 THR 145 HA 0.10 0.40 0.49 -0.75 4.39 4.62 2j0tA1 THR 145 HB 0.09 0.03 0.02 -0.04 4.32 4.43 2j0tA1 THR 145 HG23 0.23 0.04 -0.21 -0.04 1.22 1.24 2j0tA1 PRO 146 HA -0.00 0.02 0.71 -0.51 4.44 4.66 2j0tA1 PRO 146 HB2 0.00 -0.07 0.18 -0.04 2.28 2.35 2j0tA1 PRO 146 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2j0tA1 PRO 146 HG2 0.05 -0.01 0.00 -0.04 2.03 2.03 2j0tA1 PRO 146 HG3 0.06 0.07 0.07 -0.04 2.03 2.20 2j0tA1 PRO 146 HD2 0.10 0.05 -0.03 -0.04 3.68 3.76 2j0tA1 PRO 146 HD3 0.09 0.33 -0.26 -0.04 3.65 3.76 2j0tA1 LEU 147 H -0.05 0.06 -0.69 -0.55 8.37 7.14 2j0tA1 LEU 147 HA -0.30 0.24 0.59 -0.75 4.35 4.13 2j0tA1 LEU 147 HB2 -0.14 -0.03 -0.00 -0.04 1.64 1.42 2j0tA1 LEU 147 HB3 -0.23 -0.07 -0.12 -0.04 1.64 1.17 2j0tA1 LEU 147 HG -0.64 -0.02 -0.03 -0.04 1.64 0.91 2j0tA1 LEU 147 HD13 -0.52 0.05 0.06 -0.04 0.93 0.48 2j0tA1 LEU 147 HD23 -0.32 -0.01 -0.05 -0.04 0.89 0.48 2j0tA1 THR 148 H -0.59 0.65 0.43 -0.55 8.28 8.22 2j0tA1 THR 148 HA -0.38 0.15 0.95 -0.75 4.39 4.36 2j0tA1 THR 148 HB -0.80 -0.09 0.09 -0.04 4.32 3.48 2j0tA1 THR 148 HG23 -0.36 -0.00 -0.03 -0.04 1.22 0.78 2j0tA1 PHE 149 H -0.16 0.20 0.17 -0.55 8.34 8.00 2j0tA1 PHE 149 HA -0.26 0.40 1.00 -0.75 4.62 5.01 2j0tA1 PHE 149 HB2 -0.20 -0.04 -0.02 -0.04 3.15 2.85 2j0tA1 PHE 149 HB3 -0.49 -0.04 -0.10 -0.04 3.06 2.39 2j0tA1 PHE 149 HD2 -0.20 -0.02 -0.17 -0.04 7.28 6.85 2j0tA1 PHE 149 HE2 0.05 0.03 -0.15 -0.04 7.38 7.27 2j0tA1 PHE 149 HZ 0.06 0.05 -0.15 -0.04 7.32 7.24 2j0tA1 THR 150 H 0.00 0.42 0.30 -0.55 8.28 8.46 2j0tA1 THR 150 HA -0.03 0.12 0.94 -0.75 4.39 4.67 2j0tA1 THR 150 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2j0tA1 THR 150 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 2j0tA1 LYS 151 H -0.21 0.14 0.13 -0.55 8.42 7.92 2j0tA1 LYS 151 HA -1.11 0.20 0.71 -0.75 4.32 3.37 2j0tA1 LYS 151 HB2 -0.46 -0.02 0.06 -0.04 1.87 1.41 2j0tA1 LYS 151 HB3 -0.17 -0.03 0.14 -0.04 1.79 1.68 2j0tA1 LYS 151 HG2 -0.14 0.00 -0.27 -0.04 1.46 1.01 2j0tA1 LYS 151 HG3 -0.32 0.03 -0.01 -0.04 1.46 1.12 2j0tA1 LYS 151 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.75 2j0tA1 LYS 151 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2j0tA1 LYS 151 HE2 0.13 0.01 -0.03 -0.04 2.99 3.06 2j0tA1 LYS 151 HE3 0.18 -0.06 -0.02 -0.04 2.99 3.05 2j0tA1 VAL 152 H -0.30 0.80 0.49 -0.55 8.24 8.68 2j0tA1 VAL 152 HA -0.09 0.12 0.87 -0.75 4.13 4.28 2j0tA1 VAL 152 HB -0.05 -0.06 0.11 -0.04 2.12 2.08 2j0tA1 VAL 152 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 2j0tA1 VAL 152 HG23 -0.07 0.05 -0.20 -0.04 0.95 0.70 2j0tA1 SER 153 H -0.03 0.08 0.17 -0.55 8.46 8.14 2j0tA1 SER 153 HA 0.02 0.23 0.92 -0.75 4.49 4.90 2j0tA1 SER 153 HB2 0.03 0.01 0.11 -0.04 3.95 4.07 2j0tA1 SER 153 HB3 0.03 0.00 -0.02 -0.04 3.93 3.90 2j0tA1 GLU 154 H -0.01 0.07 0.11 -0.55 8.60 8.23 2j0tA1 GLU 154 HA 0.01 0.19 0.85 -0.75 4.29 4.60 2j0tA1 GLU 154 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.04 2j0tA1 GLU 154 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 2j0tA1 GLU 154 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 2j0tA1 GLU 154 HG3 0.01 0.14 -0.03 -0.04 2.34 2.42 2j0tA1 GLY 155 H 0.01 0.07 0.09 -0.55 8.43 8.06 2j0tA1 GLY 155 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2j0tA1 GLY 155 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 2j0tA1 GLN 156 H 0.01 0.07 0.12 -0.55 8.47 8.13 2j0tA1 GLN 156 HA 0.02 0.11 0.55 -0.75 4.36 4.29 2j0tA1 GLN 156 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 2j0tA1 GLN 156 HB3 0.03 0.15 0.00 -0.04 2.02 2.16 2j0tA1 GLN 156 HG2 0.02 -0.10 -0.03 -0.04 2.40 2.24 2j0tA1 GLN 156 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 2j0tA1 GLN 156 HE21 0.03 0.02 -0.09 -0.04 6.97 6.89 2j0tA1 GLN 156 HE22 0.02 -0.08 -0.15 -0.04 7.69 7.45 2j0tA1 ALA 157 H 0.03 0.17 0.04 -0.55 8.40 8.09 2j0tA1 ALA 157 HA -0.01 0.16 0.73 -0.75 4.34 4.46 2j0tA1 ALA 157 HB3 0.01 0.01 -0.38 -0.04 1.41 1.01 2j0tA1 ASP 158 H -0.06 0.07 0.10 -0.55 8.40 7.97 2j0tA1 ASP 158 HA -0.00 0.08 0.54 -0.75 4.63 4.50 2j0tA1 ASP 158 HB2 -0.30 0.13 0.32 -0.04 2.71 2.82 2j0tA1 ASP 158 HB3 -0.83 0.08 0.08 -0.04 2.70 1.99 2j0tA1 ILE 159 H 0.04 0.46 0.19 -0.55 8.25 8.38 2j0tA1 ILE 159 HA 0.19 0.27 0.66 -0.75 4.18 4.54 2j0tA1 ILE 159 HB 0.23 -0.13 0.14 -0.04 1.89 2.09 2j0tA1 ILE 159 HG12 0.29 0.25 -0.02 -0.04 1.49 1.97 2j0tA1 ILE 159 HG13 -0.01 -0.12 -0.25 -0.04 1.21 0.80 2j0tA1 ILE 159 HG23 0.23 0.07 -0.15 -0.04 0.93 1.04 2j0tA1 ILE 159 HD13 0.24 -0.02 -0.10 -0.04 0.88 0.96 2j0tA1 MET 160 H 0.14 0.31 0.00 -0.55 8.47 8.37 2j0tA1 MET 160 HA 0.12 0.09 0.89 -0.75 4.52 4.87 2j0tA1 MET 160 HB2 0.12 0.02 0.10 -0.04 2.15 2.35 2j0tA1 MET 160 HB3 0.10 -0.03 -0.01 -0.04 2.03 2.06 2j0tA1 MET 160 HG2 0.09 0.20 -0.15 -0.04 2.63 2.73 2j0tA1 MET 160 HG3 0.07 -0.01 -0.03 -0.04 2.56 2.55 2j0tA1 MET 160 HE3 0.05 0.00 -0.06 -0.04 2.10 2.05 2j0tA1 ILE 161 H 0.12 0.73 0.47 -0.55 8.25 9.02 2j0tA1 ILE 161 HA 0.10 0.40 1.08 -0.75 4.18 5.00 2j0tA1 ILE 161 HB 0.10 -0.01 0.16 -0.04 1.89 2.10 2j0tA1 ILE 161 HG12 0.12 0.03 -0.05 -0.04 1.49 1.56 2j0tA1 ILE 161 HG13 0.16 -0.01 -0.38 -0.04 1.21 0.94 2j0tA1 ILE 161 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2j0tA1 ILE 161 HD13 0.17 -0.02 -0.13 -0.04 0.88 0.86 2j0tA1 SER 162 H 0.02 0.56 0.41 -0.55 8.46 8.91 2j0tA1 SER 162 HA -0.02 0.05 0.81 -0.75 4.49 4.58 2j0tA1 SER 162 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 2j0tA1 SER 162 HB3 0.05 0.03 -0.18 -0.04 3.93 3.79 2j0tA1 PHE 163 H 0.19 0.20 0.12 -0.55 8.34 8.31 2j0tA1 PHE 163 HA 0.07 0.31 1.02 -0.75 4.62 5.26 2j0tA1 PHE 163 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.09 2j0tA1 PHE 163 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 2j0tA1 PHE 163 HD2 -0.16 0.21 -0.08 -0.04 7.28 7.21 2j0tA1 PHE 163 HE2 -0.88 0.02 -0.04 -0.04 7.38 6.44 2j0tA1 PHE 163 HZ -0.62 -0.02 -0.05 -0.04 7.32 6.59 2j0tA1 VAL 164 H 0.08 0.71 0.33 -0.55 8.24 8.82 2j0tA1 VAL 164 HA 0.08 0.17 0.86 -0.75 4.13 4.49 2j0tA1 VAL 164 HB -0.05 0.03 -0.06 -0.04 2.12 2.00 2j0tA1 VAL 164 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.63 2j0tA1 VAL 164 HG23 -0.41 -0.00 -0.20 -0.04 0.95 0.30 2j0tA1 ARG 165 H 0.12 0.30 0.13 -0.55 8.46 8.45 2j0tA1 ARG 165 HA 0.19 0.09 0.90 -0.75 4.34 4.77 2j0tA1 ARG 165 HB2 0.09 0.01 0.03 -0.04 1.90 1.99 2j0tA1 ARG 165 HB3 0.07 -0.08 -0.04 -0.04 1.80 1.71 2j0tA1 ARG 165 HG2 0.08 0.00 -0.03 -0.04 1.67 1.69 2j0tA1 ARG 165 HG3 0.09 0.05 -0.04 -0.04 1.67 1.73 2j0tA1 ARG 165 HD2 0.06 0.04 -0.05 -0.04 3.22 3.23 2j0tA1 ARG 165 HD3 0.06 0.01 -0.07 -0.04 3.22 3.17 2j0tA1 GLY 166 H 0.26 0.03 0.07 -0.55 8.43 8.24 2j0tA1 GLY 166 HA2 0.19 0.27 0.29 -0.51 4.01 4.25 2j0tA1 GLY 166 HA3 0.14 0.05 0.36 -0.51 4.01 4.05 2j0tA1 ASP 167 H 0.09 0.15 0.19 -0.55 8.40 8.29 2j0tA1 ASP 167 HA -0.01 -0.04 0.63 -0.75 4.63 4.46 2j0tA1 ASP 167 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 2j0tA1 ASP 167 HB3 0.04 0.06 0.20 -0.04 2.70 2.96 2j0tA1 HIS 168 H -0.31 0.08 0.07 -0.55 8.41 7.70 2j0tA1 HIS 168 HA 0.02 0.25 0.79 -0.75 4.63 4.95 2j0tA1 HIS 168 HB2 -0.03 0.03 0.07 -0.04 3.26 3.29 2j0tA1 HIS 168 HB3 0.06 0.05 -0.21 -0.04 3.20 3.05 2j0tA1 HIS 168 HD2 -0.27 0.04 -0.16 -0.04 6.97 6.54 2j0tA1 HIS 168 HE1 -0.69 0.12 -0.10 -0.04 7.75 7.04 2j0tA1 ARG 169 H -0.10 0.02 -0.08 -0.55 8.46 7.75 2j0tA1 ARG 169 HA -0.05 -0.01 0.25 -0.75 4.34 3.77 2j0tA1 ARG 169 HB2 0.01 0.23 -0.27 -0.04 1.90 1.83 2j0tA1 ARG 169 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 2j0tA1 ARG 169 HG2 -0.00 -0.00 -0.05 -0.04 1.67 1.58 2j0tA1 ARG 169 HG3 0.01 -0.05 -0.24 -0.04 1.67 1.35 2j0tA1 ARG 169 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 2j0tA1 ARG 169 HD3 0.03 0.03 -0.12 -0.04 3.22 3.12 2j0tA1 ASP 170 H -0.23 -0.10 -0.18 -0.55 8.40 7.35 2j0tA1 ASP 170 HA -0.03 0.29 0.86 -0.75 4.63 4.99 2j0tA1 ASP 170 HB2 0.14 0.07 0.06 -0.04 2.71 2.94 2j0tA1 ASP 170 HB3 0.16 0.11 -0.20 -0.04 2.70 2.73 2j0tA1 ASN 171 H -0.10 -0.03 -0.06 -0.55 8.53 7.80 2j0tA1 ASN 171 HA -0.06 -0.02 0.27 -0.75 4.76 4.19 2j0tA1 ASN 171 HB2 -0.02 0.29 -0.03 -0.04 2.88 3.07 2j0tA1 ASN 171 HB3 -0.04 0.01 0.18 -0.04 2.79 2.90 2j0tA1 ASN 171 HD21 -0.03 0.00 -0.03 -0.04 7.03 6.93 2j0tA1 ASN 171 HD22 -0.03 0.00 0.03 -0.04 7.74 7.70 2j0tA1 SER 172 H -0.16 -0.09 -0.61 -0.55 8.46 7.05 2j0tA1 SER 172 HA -0.12 0.21 0.60 -0.75 4.49 4.42 2j0tA1 SER 172 HB2 -0.31 -0.02 -0.05 -0.04 3.95 3.52 2j0tA1 SER 172 HB3 -0.39 0.02 0.01 -0.04 3.93 3.53 2j0tA1 PRO 173 HA -0.09 0.05 0.35 -0.51 4.44 4.24 2j0tA1 PRO 173 HB2 0.05 0.16 -0.21 -0.04 2.28 2.23 2j0tA1 PRO 173 HB3 -0.01 -0.16 -0.06 -0.04 2.02 1.74 2j0tA1 PRO 173 HG2 -0.00 0.09 -0.05 -0.04 2.03 2.03 2j0tA1 PRO 173 HG3 -0.02 0.02 -0.03 -0.04 2.03 1.96 2j0tA1 PRO 173 HD2 -0.06 0.22 -0.03 -0.04 3.68 3.76 2j0tA1 PRO 173 HD3 -0.08 -0.02 -0.16 -0.04 3.65 3.34 2j0tA1 PHE 174 H 0.28 0.52 0.15 -0.55 8.34 8.74 2j0tA1 PHE 174 HA 0.15 0.21 0.64 -0.75 4.62 4.87 2j0tA1 PHE 174 HB2 0.12 -0.17 0.13 -0.04 3.15 3.19 2j0tA1 PHE 174 HB3 0.07 -0.06 0.16 -0.04 3.06 3.19 2j0tA1 PHE 174 HD2 -0.02 -0.01 -0.19 -0.04 7.28 7.02 2j0tA1 PHE 174 HE2 -0.27 -0.04 -0.37 -0.04 7.38 6.66 2j0tA1 PHE 174 HZ -0.55 0.07 -0.37 -0.04 7.32 6.43 2j0tA1 ASP 175 H 0.27 0.28 0.14 -0.55 8.40 8.54 2j0tA1 ASP 175 HA 0.10 0.16 0.68 -0.75 4.63 4.83 2j0tA1 ASP 175 HB2 0.06 0.00 0.12 -0.04 2.71 2.85 2j0tA1 ASP 175 HB3 0.10 0.02 -0.06 -0.04 2.70 2.71 2j0tA1 GLY 176 H 0.11 -0.12 -0.11 -0.55 8.43 7.77 2j0tA1 GLY 176 HA2 0.03 -0.09 0.30 -0.51 4.01 3.73 2j0tA1 GLY 176 HA3 0.03 0.17 0.57 -0.51 4.01 4.26 2j0tA1 PRO 177 HA -0.09 0.00 0.25 -0.51 4.44 4.09 2j0tA1 PRO 177 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 2j0tA1 PRO 177 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 2j0tA1 PRO 177 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2j0tA1 PRO 177 HG3 -0.03 0.13 0.11 -0.04 2.03 2.19 2j0tA1 PRO 177 HD2 -0.00 0.13 0.20 -0.04 3.68 3.97 2j0tA1 PRO 177 HD3 -0.00 0.01 0.21 -0.04 3.65 3.82 2j0tA1 GLY 178 H -0.13 0.03 0.07 -0.55 8.43 7.86 2j0tA1 GLY 178 HA2 -0.08 -0.02 0.26 -0.51 4.01 3.66 2j0tA1 GLY 178 HA3 -0.02 0.08 0.55 -0.51 4.01 4.10 2j0tA1 GLY 179 H -0.02 0.05 0.09 -0.55 8.43 8.00 2j0tA1 GLY 179 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2j0tA1 GLY 179 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 2j0tA1 ASN 180 H 0.05 0.09 0.17 -0.55 8.53 8.30 2j0tA1 ASN 180 HA 0.06 0.03 0.58 -0.75 4.76 4.68 2j0tA1 ASN 180 HB2 0.14 0.01 0.12 -0.04 2.88 3.10 2j0tA1 ASN 180 HB3 0.27 -0.08 0.16 -0.04 2.79 3.10 2j0tA1 ASN 180 HD21 0.53 0.03 -0.19 -0.04 7.03 7.37 2j0tA1 ASN 180 HD22 0.31 0.03 -0.09 -0.04 7.74 7.95 2j0tA1 LEU 181 H 0.01 0.15 0.26 -0.55 8.37 8.25 2j0tA1 LEU 181 HA -0.22 0.15 0.71 -0.75 4.35 4.23 2j0tA1 LEU 181 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 2j0tA1 LEU 181 HB3 -0.19 -0.05 0.06 -0.04 1.64 1.42 2j0tA1 LEU 181 HG -0.21 0.13 0.08 -0.04 1.64 1.60 2j0tA1 LEU 181 HD13 -0.49 -0.02 0.02 -0.04 0.93 0.40 2j0tA1 LEU 181 HD23 -0.82 0.01 -0.21 -0.04 0.89 -0.18 2j0tA1 ALA 182 H 0.13 0.24 0.20 -0.55 8.40 8.42 2j0tA1 ALA 182 HA 0.06 0.03 0.59 -0.75 4.34 4.26 2j0tA1 ALA 182 HB3 -0.07 0.06 0.03 -0.04 1.41 1.40 2j0tA1 HIS 183 H -0.25 0.60 0.35 -0.55 8.41 8.57 2j0tA1 HIS 183 HA -0.03 0.12 0.51 -0.75 4.63 4.49 2j0tA1 HIS 183 HB2 -0.26 0.03 0.19 -0.04 3.26 3.19 2j0tA1 HIS 183 HB3 -0.04 0.05 0.02 -0.04 3.20 3.18 2j0tA1 HIS 183 HD2 -0.29 0.04 -0.36 -0.04 6.97 6.31 2j0tA1 HIS 183 HE1 -0.69 0.18 -0.15 -0.04 7.75 7.05 2j0tA1 ALA 184 H -0.20 0.28 0.23 -0.55 8.40 8.17 2j0tA1 ALA 184 HA -0.15 0.17 0.78 -0.75 4.34 4.39 2j0tA1 ALA 184 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 2j0tA1 PHE 185 H 0.11 0.56 0.12 -0.55 8.34 8.58 2j0tA1 PHE 185 HA -0.12 0.09 0.93 -0.75 4.62 4.76 2j0tA1 PHE 185 HB2 -0.06 0.11 0.10 -0.04 3.15 3.27 2j0tA1 PHE 185 HB3 -0.08 0.01 -0.05 -0.04 3.06 2.90 2j0tA1 PHE 185 HD2 -0.16 0.09 -0.09 -0.04 7.28 7.08 2j0tA1 PHE 185 HE2 -0.20 -0.03 -0.12 -0.04 7.38 6.98 2j0tA1 PHE 185 HZ -0.08 -0.04 -0.09 -0.04 7.32 7.07 2j0tA1 GLN 186 H -0.02 0.04 0.09 -0.55 8.47 8.04 2j0tA1 GLN 186 HA -0.06 0.32 0.38 -0.75 4.36 4.25 2j0tA1 GLN 186 HB2 -0.12 0.13 0.10 -0.04 2.15 2.22 2j0tA1 GLN 186 HB3 -0.09 -0.07 0.11 -0.04 2.02 1.92 2j0tA1 GLN 186 HG2 -0.04 -0.15 0.02 -0.04 2.40 2.19 2j0tA1 GLN 186 HG3 -0.12 0.22 -0.20 -0.04 2.39 2.25 2j0tA1 GLN 186 HE21 -0.06 -0.04 0.02 -0.04 6.97 6.84 2j0tA1 GLN 186 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 2j0tA1 PRO 187 HA -1.02 0.06 0.34 -0.51 4.44 3.32 2j0tA1 PRO 187 HB2 -0.62 -0.11 -0.39 -0.04 2.28 1.13 2j0tA1 PRO 187 HB3 -1.88 -0.06 -0.24 -0.04 2.02 -0.19 2j0tA1 PRO 187 HG2 -0.30 0.22 -0.32 -0.04 2.03 1.59 2j0tA1 PRO 187 HG3 -0.47 0.21 -0.11 -0.04 2.03 1.62 2j0tA1 PRO 187 HD2 -0.19 0.10 0.06 -0.04 3.68 3.60 2j0tA1 PRO 187 HD3 -0.11 0.27 -0.06 -0.04 3.65 3.72 2j0tA1 GLY 188 H -1.01 0.30 0.08 -0.55 8.43 7.26 2j0tA1 GLY 188 HA2 -0.25 -0.02 0.30 -0.51 4.01 3.53 2j0tA1 GLY 188 HA3 -0.18 0.10 0.48 -0.51 4.01 3.90 2j0tA1 PRO 189 HA 0.12 0.14 0.58 -0.51 4.44 4.77 2j0tA1 PRO 189 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 2j0tA1 PRO 189 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 2j0tA1 PRO 189 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2j0tA1 PRO 189 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 2j0tA1 PRO 189 HD2 -0.06 0.13 0.23 -0.04 3.68 3.94 2j0tA1 PRO 189 HD3 -0.03 0.12 0.16 -0.04 3.65 3.86 2j0tA1 GLY 190 H 0.06 0.09 0.16 -0.55 8.43 8.19 2j0tA1 GLY 190 HA2 0.02 -0.00 0.36 -0.51 4.01 3.88 2j0tA1 GLY 190 HA3 -0.01 -0.05 0.40 -0.51 4.01 3.84 2j0tA1 ILE 191 H -0.10 0.08 0.22 -0.55 8.25 7.91 2j0tA1 ILE 191 HA -0.11 0.05 0.41 -0.75 4.18 3.78 2j0tA1 ILE 191 HB -0.24 -0.06 0.11 -0.04 1.89 1.65 2j0tA1 ILE 191 HG12 -1.53 0.02 -0.02 -0.04 1.49 -0.09 2j0tA1 ILE 191 HG13 -0.31 -0.01 0.06 -0.04 1.21 0.91 2j0tA1 ILE 191 HG23 -0.44 0.01 -0.08 -0.04 0.93 0.38 2j0tA1 ILE 191 HD13 -0.34 -0.00 -0.01 -0.04 0.88 0.48 2j0tA1 GLY 192 H -0.06 0.29 -0.37 -0.55 8.43 7.75 2j0tA1 GLY 192 HA2 0.02 0.01 0.25 -0.51 4.01 3.79 2j0tA1 GLY 192 HA3 -0.04 -0.02 0.07 -0.51 4.01 3.51 2j0tA1 GLY 193 H 0.15 0.39 -0.16 -0.55 8.43 8.26 2j0tA1 GLY 193 HA2 0.36 0.10 0.40 -0.51 4.01 4.37 2j0tA1 GLY 193 HA3 0.65 0.10 0.61 -0.51 4.01 4.87 2j0tA1 ASP 194 H 0.15 0.48 -0.41 -0.55 8.40 8.08 2j0tA1 ASP 194 HA 0.13 -0.09 0.51 -0.75 4.63 4.42 2j0tA1 ASP 194 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 2j0tA1 ASP 194 HB3 0.07 -0.00 0.07 -0.04 2.70 2.80 2j0tA1 ALA 195 H 0.06 0.51 0.32 -0.55 8.40 8.74 2j0tA1 ALA 195 HA -0.15 0.17 1.08 -0.75 4.34 4.69 2j0tA1 ALA 195 HB3 -0.15 -0.01 -0.02 -0.04 1.41 1.19 2j0tA1 HIS 196 H -0.25 0.77 0.37 -0.55 8.41 8.75 2j0tA1 HIS 196 HA -0.16 0.19 1.06 -0.75 4.63 4.96 2j0tA1 HIS 196 HB2 -0.28 -0.02 0.01 -0.04 3.26 2.93 2j0tA1 HIS 196 HB3 -0.06 -0.05 -0.08 -0.04 3.20 2.97 2j0tA1 HIS 196 HD2 0.05 0.13 -0.32 -0.04 6.97 6.78 2j0tA1 HIS 196 HE1 0.29 -0.01 -0.14 -0.04 7.75 7.85 2j0tA1 PHE 197 H -0.06 0.57 0.41 -0.55 8.34 8.72 2j0tA1 PHE 197 HA -0.10 0.15 1.10 -0.75 4.62 5.01 2j0tA1 PHE 197 HB2 -0.86 -0.04 0.12 -0.04 3.15 2.33 2j0tA1 PHE 197 HB3 -0.54 0.06 0.02 -0.04 3.06 2.56 2j0tA1 PHE 197 HD2 -0.72 0.08 -0.07 -0.04 7.28 6.53 2j0tA1 PHE 197 HE2 -0.26 -0.02 -0.22 -0.04 7.38 6.84 2j0tA1 PHE 197 HZ -0.21 -0.02 -0.08 -0.04 7.32 6.96 2j0tA1 ASP 198 H -0.19 0.70 0.34 -0.55 8.40 8.69 2j0tA1 ASP 198 HA -0.79 0.23 0.67 -0.75 4.63 3.99 2j0tA1 ASP 198 HB2 -1.46 0.05 0.03 -0.04 2.71 1.28 2j0tA1 ASP 198 HB3 -0.35 0.04 0.23 -0.04 2.70 2.58 2j0tA1 GLU 199 H 0.02 0.54 0.24 -0.55 8.60 8.85 2j0tA1 GLU 199 HA 0.38 0.13 0.48 -0.75 4.29 4.53 2j0tA1 GLU 199 HB2 0.19 -0.01 -0.21 -0.04 2.09 2.02 2j0tA1 GLU 199 HB3 0.10 -0.07 -0.17 -0.04 1.99 1.80 2j0tA1 GLU 199 HG2 0.09 0.01 -0.08 -0.04 2.34 2.33 2j0tA1 GLU 199 HG3 0.08 0.02 -0.07 -0.04 2.34 2.34 2j0tA1 ASP 200 H -0.03 -0.00 -0.12 -0.55 8.40 7.70 2j0tA1 ASP 200 HA -0.02 0.10 0.43 -0.75 4.63 4.38 2j0tA1 ASP 200 HB2 -0.05 -0.00 -0.15 -0.04 2.71 2.47 2j0tA1 ASP 200 HB3 -0.04 0.04 -0.10 -0.04 2.70 2.55 2j0tA1 GLU 201 H -0.18 0.13 -0.58 -0.55 8.60 7.42 2j0tA1 GLU 201 HA -0.31 -0.02 0.64 -0.75 4.29 3.85 2j0tA1 GLU 201 HB2 -0.56 0.27 0.09 -0.04 2.09 1.85 2j0tA1 GLU 201 HB3 -1.58 0.02 -0.16 -0.04 1.99 0.22 2j0tA1 GLU 201 HG2 -0.80 0.01 0.05 -0.04 2.34 1.56 2j0tA1 GLU 201 HG3 -0.90 -0.03 0.03 -0.04 2.34 1.40 2j0tA1 ARG 202 H -0.25 0.11 0.11 -0.55 8.46 7.87 2j0tA1 ARG 202 HA -0.17 0.10 0.82 -0.75 4.34 4.33 2j0tA1 ARG 202 HB2 -0.11 -0.00 0.06 -0.04 1.90 1.81 2j0tA1 ARG 202 HB3 -0.15 0.01 0.16 -0.04 1.80 1.78 2j0tA1 ARG 202 HG2 -0.06 0.05 -0.04 -0.04 1.67 1.59 2j0tA1 ARG 202 HG3 -0.06 -0.04 -0.00 -0.04 1.67 1.53 2j0tA1 ARG 202 HD2 -0.10 0.13 -0.24 -0.04 3.22 2.97 2j0tA1 ARG 202 HD3 -0.05 -0.03 -0.16 -0.04 3.22 2.94 2j0tA1 TRP 203 H 0.03 0.10 0.11 -0.55 7.97 7.67 2j0tA1 TRP 203 HA 0.01 0.39 0.81 -0.75 4.62 5.07 2j0tA1 TRP 203 HB2 -0.09 -0.11 0.05 -0.04 3.23 3.04 2j0tA1 TRP 203 HB3 -0.04 -0.08 -0.00 -0.04 3.23 3.07 2j0tA1 TRP 203 HD1 -0.05 -0.06 0.00 -0.04 7.22 7.06 2j0tA1 TRP 203 HE1 0.13 0.28 -0.14 -0.04 10.20 10.44 2j0tA1 TRP 203 HE3 0.02 0.03 -0.16 -0.04 7.59 7.44 2j0tA1 TRP 203 HZ2 0.01 0.09 0.11 -0.04 7.44 7.62 2j0tA1 TRP 203 HZ3 0.07 -0.05 -0.24 -0.04 7.13 6.87 2j0tA1 TRP 203 HH2 0.07 -0.03 -0.12 -0.04 7.19 7.07 2j0tA1 THR 204 H 0.26 0.38 0.40 -0.55 8.28 8.76 2j0tA1 THR 204 HA 0.06 0.21 0.88 -0.75 4.39 4.79 2j0tA1 THR 204 HB 0.00 -0.22 0.01 -0.04 4.32 4.06 2j0tA1 THR 204 HG23 -0.02 0.06 -0.43 -0.04 1.22 0.78 2j0tA1 ASN 205 H 0.02 0.20 0.10 -0.55 8.53 8.30 2j0tA1 ASN 205 HA 0.03 0.11 0.84 -0.75 4.76 4.99 2j0tA1 ASN 205 HB2 0.03 0.03 0.21 -0.04 2.88 3.11 2j0tA1 ASN 205 HB3 0.03 0.01 0.02 -0.04 2.79 2.80 2j0tA1 ASN 205 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 2j0tA1 ASN 205 HD22 -0.04 0.01 0.07 -0.04 7.74 7.74 2j0tA1 ASN 206 H -0.04 0.17 -0.15 -0.55 8.53 7.96 2j0tA1 ASN 206 HA -0.08 0.21 0.62 -0.75 4.76 4.76 2j0tA1 ASN 206 HB2 0.03 -0.14 0.20 -0.04 2.88 2.93 2j0tA1 ASN 206 HB3 -0.00 0.14 -0.08 -0.04 2.79 2.81 2j0tA1 ASN 206 HD21 0.03 0.07 -0.02 -0.04 7.03 7.07 2j0tA1 ASN 206 HD22 0.04 0.06 -0.02 -0.04 7.74 7.78 2j0tA1 PHE 207 H 0.11 0.15 0.11 -0.55 8.34 8.16 2j0tA1 PHE 207 HA 0.41 0.09 0.38 -0.75 4.62 4.75 2j0tA1 PHE 207 HB2 0.10 -0.02 0.06 -0.04 3.15 3.26 2j0tA1 PHE 207 HB3 0.14 0.04 0.00 -0.04 3.06 3.21 2j0tA1 PHE 207 HD2 0.18 0.01 0.00 -0.04 7.28 7.43 2j0tA1 PHE 207 HE2 -0.05 -0.00 -0.07 -0.04 7.38 7.22 2j0tA1 PHE 207 HZ -0.02 0.03 -0.03 -0.04 7.32 7.25 2j0tA1 ARG 208 H 0.11 -0.06 -0.28 -0.55 8.46 7.68 2j0tA1 ARG 208 HA 0.02 0.01 0.32 -0.75 4.34 3.94 2j0tA1 ARG 208 HB2 -0.01 -0.04 -0.08 -0.04 1.90 1.73 2j0tA1 ARG 208 HB3 -0.04 0.09 -0.05 -0.04 1.80 1.76 2j0tA1 ARG 208 HG2 0.06 -0.13 0.01 -0.04 1.67 1.57 2j0tA1 ARG 208 HG3 0.02 0.05 -0.02 -0.04 1.67 1.68 2j0tA1 ARG 208 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.17 2j0tA1 ARG 208 HD3 0.04 0.01 -0.01 -0.04 3.22 3.21 2j0tA1 GLU 209 H -0.13 0.04 0.13 -0.55 8.60 8.09 2j0tA1 GLU 209 HA -0.19 -0.02 0.19 -0.75 4.29 3.52 2j0tA1 GLU 209 HB2 -0.44 -0.03 0.16 -0.04 2.09 1.74 2j0tA1 GLU 209 HB3 -1.28 0.03 0.00 -0.04 1.99 0.70 2j0tA1 GLU 209 HG2 -0.13 0.03 0.08 -0.04 2.34 2.28 2j0tA1 GLU 209 HG3 -0.16 -0.02 0.09 -0.04 2.34 2.21 2j0tA1 TYR 210 H -0.23 0.02 0.10 -0.55 8.29 7.63 2j0tA1 TYR 210 HA -0.63 -0.04 0.36 -0.75 4.56 3.48 2j0tA1 TYR 210 HB2 -0.55 0.48 0.33 -0.04 3.06 3.29 2j0tA1 TYR 210 HB3 -0.77 -0.05 0.05 -0.04 2.98 2.17 2j0tA1 TYR 210 HD2 -1.05 -0.01 0.01 -0.04 7.15 6.06 2j0tA1 TYR 210 HE2 -0.32 -0.01 -0.00 -0.04 6.85 6.48 2j0tA1 ASN 211 H 0.21 0.06 0.10 -0.55 8.53 8.35 2j0tA1 ASN 211 HA 0.03 0.15 0.62 -0.75 4.76 4.81 2j0tA1 ASN 211 HB2 -0.88 0.21 0.07 -0.04 2.88 2.24 2j0tA1 ASN 211 HB3 -0.35 -0.08 0.15 -0.04 2.79 2.47 2j0tA1 ASN 211 HD21 0.01 -0.00 -0.24 -0.04 7.03 6.76 2j0tA1 ASN 211 HD22 -0.25 0.22 -0.14 -0.04 7.74 7.53 2j0tA1 LEU 212 H 0.20 0.63 0.38 -0.55 8.37 9.04 2j0tA1 LEU 212 HA 0.04 0.09 0.31 -0.75 4.35 4.04 2j0tA1 LEU 212 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2j0tA1 LEU 212 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 2j0tA1 LEU 212 HG -0.29 -0.02 -0.25 -0.04 1.64 1.04 2j0tA1 LEU 212 HD13 -1.26 0.01 -0.03 -0.04 0.93 -0.39 2j0tA1 LEU 212 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.68 2j0tA1 HIS 213 H 0.15 0.15 -0.03 -0.55 8.41 8.13 2j0tA1 HIS 213 HA -0.04 0.13 0.35 -0.75 4.63 4.32 2j0tA1 HIS 213 HB2 0.02 -0.03 0.15 -0.04 3.26 3.37 2j0tA1 HIS 213 HB3 0.06 -0.04 0.09 -0.04 3.20 3.26 2j0tA1 HIS 213 HD2 0.08 -0.03 -0.06 -0.04 6.97 6.92 2j0tA1 HIS 213 HE1 -0.10 0.13 -0.68 -0.04 7.75 7.06 2j0tA1 ARG 214 H 0.09 0.07 -0.29 -0.55 8.46 7.79 2j0tA1 ARG 214 HA -0.11 0.06 0.40 -0.75 4.34 3.94 2j0tA1 ARG 214 HB2 0.29 -0.04 0.08 -0.04 1.90 2.18 2j0tA1 ARG 214 HB3 0.14 0.05 0.12 -0.04 1.80 2.07 2j0tA1 ARG 214 HG2 0.04 0.10 0.09 -0.04 1.67 1.86 2j0tA1 ARG 214 HG3 0.11 0.01 -0.23 -0.04 1.67 1.51 2j0tA1 ARG 214 HD2 0.04 -0.06 0.09 -0.04 3.22 3.26 2j0tA1 ARG 214 HD3 0.09 -0.11 0.05 -0.04 3.22 3.22 2j0tA1 VAL 215 H 0.23 0.38 -0.15 -0.55 8.24 8.15 2j0tA1 VAL 215 HA 0.24 0.11 0.45 -0.75 4.13 4.18 2j0tA1 VAL 215 HB 0.35 0.05 0.06 -0.04 2.12 2.54 2j0tA1 VAL 215 HG13 0.38 0.00 -0.14 -0.04 0.97 1.17 2j0tA1 VAL 215 HG23 0.56 0.04 -0.02 -0.04 0.95 1.48 2j0tA1 ALA 216 H 0.09 0.69 -0.06 -0.55 8.40 8.57 2j0tA1 ALA 216 HA 0.38 0.00 0.31 -0.75 4.34 4.28 2j0tA1 ALA 216 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.28 2j0tA1 ALA 217 H -0.05 0.58 -0.20 -0.55 8.40 8.19 2j0tA1 ALA 217 HA 0.04 0.01 0.36 -0.75 4.34 4.01 2j0tA1 ALA 217 HB3 -0.20 0.03 0.07 -0.04 1.41 1.27 2j0tA1 HIS 218 H 0.21 0.34 -0.33 -0.55 8.41 8.08 2j0tA1 HIS 218 HA 0.16 -0.01 0.40 -0.75 4.63 4.42 2j0tA1 HIS 218 HB2 0.10 0.13 0.14 -0.04 3.26 3.60 2j0tA1 HIS 218 HB3 0.12 0.11 0.19 -0.04 3.20 3.58 2j0tA1 HIS 218 HD2 0.18 -0.05 -0.29 -0.04 6.97 6.77 2j0tA1 HIS 218 HE1 0.19 0.02 -0.53 -0.04 7.75 7.38 2j0tA1 GLU 219 H 0.21 0.60 -0.01 -0.55 8.60 8.86 2j0tA1 GLU 219 HA 0.16 0.02 0.25 -0.75 4.29 3.97 2j0tA1 GLU 219 HB2 -0.05 0.01 -0.00 -0.04 2.09 2.00 2j0tA1 GLU 219 HB3 -0.11 -0.00 -0.12 -0.04 1.99 1.71 2j0tA1 GLU 219 HG2 0.15 0.21 -0.07 -0.04 2.34 2.58 2j0tA1 GLU 219 HG3 -0.29 -0.02 -0.17 -0.04 2.34 1.81 2j0tA1 LEU 220 H -0.00 0.76 -0.20 -0.55 8.37 8.38 2j0tA1 LEU 220 HA -0.11 0.07 0.51 -0.75 4.35 4.06 2j0tA1 LEU 220 HB2 -0.12 0.17 -0.00 -0.04 1.64 1.65 2j0tA1 LEU 220 HB3 -0.32 -0.02 -0.13 -0.04 1.64 1.12 2j0tA1 LEU 220 HG -0.98 -0.01 -0.06 -0.04 1.64 0.54 2j0tA1 LEU 220 HD13 -0.16 0.01 -0.10 -0.04 0.93 0.63 2j0tA1 LEU 220 HD23 -1.07 -0.03 -0.19 -0.04 0.89 -0.45 2j0tA1 GLY 221 H -0.05 0.37 -0.43 -0.55 8.43 7.77 2j0tA1 GLY 221 HA2 -1.26 -0.00 0.45 -0.51 4.01 2.70 2j0tA1 GLY 221 HA3 -0.45 0.08 0.26 -0.51 4.01 3.39 2j0tA1 HIS 222 H -0.28 0.32 -0.28 -0.55 8.41 7.62 2j0tA1 HIS 222 HA -0.18 0.17 0.55 -0.75 4.63 4.42 2j0tA1 HIS 222 HB2 -0.12 0.20 0.05 -0.04 3.26 3.35 2j0tA1 HIS 222 HB3 -0.14 -0.05 -0.23 -0.04 3.20 2.74 2j0tA1 HIS 222 HD2 -0.01 -0.07 -0.11 -0.04 6.97 6.73 2j0tA1 HIS 222 HE1 -0.55 -0.16 -0.20 -0.04 7.75 6.79 2j0tA1 SER 223 H -0.01 0.31 -0.20 -0.55 8.46 8.02 2j0tA1 SER 223 HA 0.15 0.20 0.37 -0.75 4.49 4.46 2j0tA1 SER 223 HB2 0.06 0.09 0.13 -0.04 3.95 4.19 2j0tA1 SER 223 HB3 0.27 -0.04 0.13 -0.04 3.93 4.25 2j0tA1 LEU 224 H -0.06 0.20 -0.67 -0.55 8.37 7.29 2j0tA1 LEU 224 HA 0.49 0.07 0.75 -0.75 4.35 4.91 2j0tA1 LEU 224 HB2 -0.22 0.05 0.05 -0.04 1.64 1.48 2j0tA1 LEU 224 HB3 0.23 -0.05 0.10 -0.04 1.64 1.88 2j0tA1 LEU 224 HG -0.09 0.26 -0.04 -0.04 1.64 1.73 2j0tA1 LEU 224 HD13 -0.24 -0.04 -0.08 -0.04 0.93 0.53 2j0tA1 LEU 224 HD23 0.35 -0.01 -0.12 -0.04 0.89 1.07 2j0tA1 GLY 225 H -0.05 0.19 -0.09 -0.55 8.43 7.94 2j0tA1 GLY 225 HA2 -0.08 -0.01 0.30 -0.51 4.01 3.71 2j0tA1 GLY 225 HA3 -0.08 0.27 0.93 -0.51 4.01 4.62 2j0tA1 LEU 226 H -0.14 0.31 0.26 -0.55 8.37 8.26 2j0tA1 LEU 226 HA -0.08 0.12 0.77 -0.75 4.35 4.40 2j0tA1 LEU 226 HB2 -0.30 -0.00 -0.14 -0.04 1.64 1.16 2j0tA1 LEU 226 HB3 -0.13 0.01 -0.01 -0.04 1.64 1.46 2j0tA1 LEU 226 HG -0.23 0.06 -0.17 -0.04 1.64 1.26 2j0tA1 LEU 226 HD13 -0.49 -0.05 -0.00 -0.04 0.93 0.35 2j0tA1 LEU 226 HD23 -0.05 -0.01 -0.29 -0.04 0.89 0.51 2j0tA1 SER 227 H -0.04 0.08 0.11 -0.55 8.46 8.06 2j0tA1 SER 227 HA -0.02 0.15 0.73 -0.75 4.49 4.60 2j0tA1 SER 227 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 2j0tA1 SER 227 HB3 -0.01 -0.09 0.17 -0.04 3.93 3.96 2j0tA1 HIS 228 H -0.00 0.06 0.12 -0.55 8.41 8.04 2j0tA1 HIS 228 HA 0.07 0.29 0.69 -0.75 4.63 4.92 2j0tA1 HIS 228 HB2 0.04 -0.09 0.11 -0.04 3.26 3.28 2j0tA1 HIS 228 HB3 0.03 0.08 0.05 -0.04 3.20 3.32 2j0tA1 HIS 228 HD2 0.30 0.14 -0.10 -0.04 6.97 7.26 2j0tA1 HIS 228 HE1 0.04 -0.02 0.02 -0.04 7.75 7.74 2j0tA1 SER 229 H 0.21 0.66 0.03 -0.55 8.46 8.81 2j0tA1 SER 229 HA 0.12 0.14 0.76 -0.75 4.49 4.76 2j0tA1 SER 229 HB2 0.13 0.07 -0.10 -0.04 3.95 4.01 2j0tA1 SER 229 HB3 0.19 0.01 -0.27 -0.04 3.93 3.82 2j0tA1 THR 230 H 0.12 0.12 0.11 -0.55 8.28 8.08 2j0tA1 THR 230 HA 0.24 0.24 0.73 -0.75 4.39 4.85 2j0tA1 THR 230 HB 0.12 -0.00 0.08 -0.04 4.32 4.48 2j0tA1 THR 230 HG23 0.08 0.03 -0.05 -0.04 1.22 1.23 2j0tA1 ASP 231 H 0.14 -0.01 -0.09 -0.55 8.40 7.89 2j0tA1 ASP 231 HA 0.01 0.08 0.52 -0.75 4.63 4.49 2j0tA1 ASP 231 HB2 0.04 0.06 0.08 -0.04 2.71 2.86 2j0tA1 ASP 231 HB3 0.06 -0.05 0.08 -0.04 2.70 2.76 2j0tA1 ILE 232 H -0.15 0.15 0.20 -0.55 8.25 7.90 2j0tA1 ILE 232 HA -1.13 0.16 0.25 -0.75 4.18 2.71 2j0tA1 ILE 232 HB -0.24 0.04 0.15 -0.04 1.89 1.80 2j0tA1 ILE 232 HG12 -0.17 -0.01 -0.00 -0.04 1.49 1.26 2j0tA1 ILE 232 HG13 -0.38 0.04 0.06 -0.04 1.21 0.89 2j0tA1 ILE 232 HG23 -0.12 -0.01 -0.04 -0.04 0.93 0.71 2j0tA1 ILE 232 HD13 -0.37 0.01 0.01 -0.04 0.88 0.50 2j0tA1 GLY 233 H -0.11 -0.03 -0.27 -0.55 8.43 7.48 2j0tA1 GLY 233 HA2 -0.08 0.23 0.60 -0.51 4.01 4.24 2j0tA1 GLY 233 HA3 -0.06 -0.04 0.26 -0.51 4.01 3.66 2j0tA1 ALA 234 H -0.02 0.47 -0.41 -0.55 8.40 7.90 2j0tA1 ALA 234 HA 0.04 0.01 0.75 -0.75 4.34 4.38 2j0tA1 ALA 234 HB3 0.10 0.01 0.01 -0.04 1.41 1.48 2j0tA1 LEU 235 H 0.06 0.00 0.21 -0.55 8.37 8.10 2j0tA1 LEU 235 HA 0.10 0.16 0.38 -0.75 4.35 4.23 2j0tA1 LEU 235 HB2 -0.02 0.03 0.09 -0.04 1.64 1.69 2j0tA1 LEU 235 HB3 0.09 -0.07 0.07 -0.04 1.64 1.69 2j0tA1 LEU 235 HG 0.20 0.06 -0.28 -0.04 1.64 1.58 2j0tA1 LEU 235 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 2j0tA1 LEU 235 HD23 -0.16 -0.02 -0.22 -0.04 0.89 0.44 2j0tA1 MET 236 H 0.18 -0.10 -0.25 -0.55 8.47 7.75 2j0tA1 MET 236 HA 0.18 0.24 0.48 -0.75 4.52 4.67 2j0tA1 MET 236 HB2 0.14 -0.16 -0.00 -0.04 2.15 2.08 2j0tA1 MET 236 HB3 0.06 0.17 0.17 -0.04 2.03 2.38 2j0tA1 MET 236 HG2 0.25 -0.17 -0.03 -0.04 2.63 2.64 2j0tA1 MET 236 HG3 0.00 0.11 -0.04 -0.04 2.56 2.59 2j0tA1 MET 236 HE3 -0.89 0.03 -0.19 -0.04 2.10 1.01 2j0tA1 TYR 237 H 0.30 0.38 -0.69 -0.55 8.29 7.73 2j0tA1 TYR 237 HA 0.06 0.23 0.66 -0.75 4.56 4.76 2j0tA1 TYR 237 HB2 0.04 0.01 0.02 -0.04 3.06 3.09 2j0tA1 TYR 237 HB3 0.02 0.10 0.05 -0.04 2.98 3.11 2j0tA1 TYR 237 HD2 0.01 0.09 -0.29 -0.04 7.15 6.92 2j0tA1 TYR 237 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 2j0tA1 PRO 238 HA -0.42 0.10 0.24 -0.51 4.44 3.85 2j0tA1 PRO 238 HB2 -0.40 -0.02 -0.02 -0.04 2.28 1.79 2j0tA1 PRO 238 HB3 -1.25 0.02 0.09 -0.04 2.02 0.84 2j0tA1 PRO 238 HG2 -0.67 -0.04 0.06 -0.04 2.03 1.34 2j0tA1 PRO 238 HG3 -0.46 0.01 0.06 -0.04 2.03 1.61 2j0tA1 PRO 238 HD2 -1.32 0.09 0.23 -0.04 3.68 2.64 2j0tA1 PRO 238 HD3 -0.38 0.18 0.29 -0.04 3.65 3.71 2j0tA1 SER 239 H -0.48 0.05 -0.24 -0.55 8.46 7.26 2j0tA1 SER 239 HA -0.00 0.05 0.63 -0.75 4.49 4.42 2j0tA1 SER 239 HB2 0.40 0.01 -0.03 -0.04 3.95 4.28 2j0tA1 SER 239 HB3 0.16 0.03 -0.00 -0.04 3.93 4.07 2j0tA1 TYR 240 H 0.20 0.06 0.15 -0.55 8.29 8.15 2j0tA1 TYR 240 HA 0.07 0.11 0.47 -0.75 4.56 4.47 2j0tA1 TYR 240 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 2j0tA1 TYR 240 HB3 0.14 -0.04 0.16 -0.04 2.98 3.19 2j0tA1 TYR 240 HD2 0.17 0.04 -0.07 -0.04 7.15 7.24 2j0tA1 TYR 240 HE2 0.13 0.03 -0.02 -0.04 6.85 6.95 2j0tA1 THR 241 H -0.29 0.29 0.22 -0.55 8.28 7.96 2j0tA1 THR 241 HA -0.09 0.11 0.76 -0.75 4.39 4.42 2j0tA1 THR 241 HB -0.05 -0.07 -0.04 -0.04 4.32 4.12 2j0tA1 THR 241 HG23 0.02 0.06 -0.22 -0.04 1.22 1.05 2j0tA1 PHE 242 H 0.01 0.27 0.08 -0.55 8.34 8.15 2j0tA1 PHE 242 HA -0.10 0.12 0.63 -0.75 4.62 4.51 2j0tA1 PHE 242 HB2 -0.28 0.02 -0.21 -0.04 3.15 2.64 2j0tA1 PHE 242 HB3 0.05 0.02 0.05 -0.04 3.06 3.14 2j0tA1 PHE 242 HD2 0.11 0.07 0.00 -0.04 7.28 7.43 2j0tA1 PHE 242 HE2 -0.18 -0.07 -0.17 -0.04 7.38 6.92 2j0tA1 PHE 242 HZ -0.16 0.00 -0.11 -0.04 7.32 7.01 2j0tA1 SER 243 H -0.44 0.23 -0.09 -0.55 8.46 7.62 2j0tA1 SER 243 HA -0.10 0.19 0.78 -0.75 4.49 4.60 2j0tA1 SER 243 HB2 -0.08 -0.00 0.16 -0.04 3.95 3.99 2j0tA1 SER 243 HB3 -0.08 0.02 -0.13 -0.04 3.93 3.70 2j0tA1 GLY 244 H -1.24 0.11 -0.15 -0.55 8.43 6.60 2j0tA1 GLY 244 HA2 -0.53 -0.01 0.27 -0.51 4.01 3.22 2j0tA1 GLY 244 HA3 -0.09 0.12 0.64 -0.51 4.01 4.18 2j0tA1 ASP 245 H -0.11 0.22 0.13 -0.55 8.40 8.09 2j0tA1 ASP 245 HA -0.04 0.05 0.58 -0.75 4.63 4.47 2j0tA1 ASP 245 HB2 -0.05 0.01 0.11 -0.04 2.71 2.74 2j0tA1 ASP 245 HB3 -0.03 0.05 -0.13 -0.04 2.70 2.55 2j0tA1 VAL 246 H 0.05 0.17 0.12 -0.55 8.24 8.03 2j0tA1 VAL 246 HA -0.06 0.14 0.84 -0.75 4.13 4.30 2j0tA1 VAL 246 HB 0.02 0.02 0.02 -0.04 2.12 2.14 2j0tA1 VAL 246 HG13 0.14 0.00 0.00 -0.04 0.97 1.07 2j0tA1 VAL 246 HG23 -0.17 0.02 -0.15 -0.04 0.95 0.61 2j0tA1 GLN 247 H -0.07 0.28 0.11 -0.55 8.47 8.25 2j0tA1 GLN 247 HA -0.10 0.18 0.76 -0.75 4.36 4.44 2j0tA1 GLN 247 HB2 -0.05 -0.01 -0.12 -0.04 2.15 1.93 2j0tA1 GLN 247 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 2j0tA1 GLN 247 HG2 -0.04 -0.11 -0.63 -0.04 2.40 1.57 2j0tA1 GLN 247 HG3 -0.04 0.00 -0.14 -0.04 2.39 2.17 2j0tA1 GLN 247 HE21 -0.04 0.02 0.03 -0.04 6.97 6.94 2j0tA1 GLN 247 HE22 -0.05 -0.01 0.04 -0.04 7.69 7.62 2j0tA1 LEU 248 H -0.16 0.19 0.11 -0.55 8.37 7.97 2j0tA1 LEU 248 HA -0.16 -0.02 0.61 -0.75 4.35 4.03 2j0tA1 LEU 248 HB2 -0.13 0.02 0.11 -0.04 1.64 1.60 2j0tA1 LEU 248 HB3 -0.13 -0.02 0.00 -0.04 1.64 1.45 2j0tA1 LEU 248 HG -0.39 -0.02 0.04 -0.04 1.64 1.22 2j0tA1 LEU 248 HD13 -0.25 0.05 -0.10 -0.04 0.93 0.58 2j0tA1 LEU 248 HD23 -1.11 -0.01 -0.12 -0.04 0.89 -0.39 2j0tA1 ALA 249 H -0.02 0.00 0.30 -0.55 8.40 8.13 2j0tA1 ALA 249 HA -0.01 0.22 0.70 -0.75 4.34 4.49 2j0tA1 ALA 249 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 2j0tA1 GLN 250 H 0.01 0.21 0.14 -0.55 8.47 8.29 2j0tA1 GLN 250 HA 0.03 0.14 0.34 -0.75 4.36 4.11 2j0tA1 GLN 250 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 2j0tA1 GLN 250 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2j0tA1 GLN 250 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 2j0tA1 GLN 250 HG3 0.03 -0.00 -0.05 -0.04 2.39 2.33 2j0tA1 GLN 250 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 2j0tA1 GLN 250 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2j0tA1 ASP 251 H 0.04 0.03 -0.26 -0.55 8.40 7.66 2j0tA1 ASP 251 HA 0.05 0.15 0.43 -0.75 4.63 4.51 2j0tA1 ASP 251 HB2 0.05 -0.01 0.07 -0.04 2.71 2.77 2j0tA1 ASP 251 HB3 0.07 -0.07 -0.00 -0.04 2.70 2.65 2j0tA1 ASP 252 H 0.08 0.10 -0.21 -0.55 8.40 7.82 2j0tA1 ASP 252 HA 0.22 0.12 0.49 -0.75 4.63 4.70 2j0tA1 ASP 252 HB2 0.05 0.11 0.15 -0.04 2.71 2.98 2j0tA1 ASP 252 HB3 0.28 0.13 0.04 -0.04 2.70 3.11 2j0tA1 ILE 253 H 0.08 0.35 -0.13 -0.55 8.25 8.00 2j0tA1 ILE 253 HA 0.17 0.10 0.37 -0.75 4.18 4.07 2j0tA1 ILE 253 HB 0.05 0.01 0.12 -0.04 1.89 2.03 2j0tA1 ILE 253 HG12 0.03 0.06 -0.02 -0.04 1.49 1.51 2j0tA1 ILE 253 HG13 0.02 -0.03 -0.12 -0.04 1.21 1.04 2j0tA1 ILE 253 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 2j0tA1 ILE 253 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 2j0tA1 ASP 254 H 0.07 0.60 -0.04 -0.55 8.40 8.49 2j0tA1 ASP 254 HA 0.06 0.05 0.37 -0.75 4.63 4.36 2j0tA1 ASP 254 HB2 0.05 0.01 0.09 -0.04 2.71 2.81 2j0tA1 ASP 254 HB3 0.04 -0.00 0.02 -0.04 2.70 2.71 2j0tA1 GLY 255 H 0.10 0.29 -0.40 -0.55 8.43 7.87 2j0tA1 GLY 255 HA2 0.03 0.03 0.43 -0.51 4.01 4.00 2j0tA1 GLY 255 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 2j0tA1 ILE 256 H 0.16 0.45 -0.04 -0.55 8.25 8.28 2j0tA1 ILE 256 HA 0.06 0.13 0.45 -0.75 4.18 4.06 2j0tA1 ILE 256 HB 0.15 -0.02 0.09 -0.04 1.89 2.06 2j0tA1 ILE 256 HG12 0.31 0.00 -0.02 -0.04 1.49 1.74 2j0tA1 ILE 256 HG13 0.33 -0.03 0.04 -0.04 1.21 1.51 2j0tA1 ILE 256 HG23 0.39 0.04 0.01 -0.04 0.93 1.33 2j0tA1 ILE 256 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.71 2j0tA1 GLN 257 H 0.12 0.47 -0.13 -0.55 8.47 8.38 2j0tA1 GLN 257 HA 0.12 0.20 0.60 -0.75 4.36 4.53 2j0tA1 GLN 257 HB2 0.08 0.04 0.07 -0.04 2.15 2.29 2j0tA1 GLN 257 HB3 0.07 -0.12 -0.08 -0.04 2.02 1.85 2j0tA1 GLN 257 HG2 0.10 0.37 -0.05 -0.04 2.40 2.78 2j0tA1 GLN 257 HG3 0.13 -0.01 0.05 -0.04 2.39 2.51 2j0tA1 GLN 257 HE21 0.05 -0.09 -0.05 -0.04 6.97 6.84 2j0tA1 GLN 257 HE22 0.06 0.02 -0.08 -0.04 7.69 7.64 2j0tA1 ALA 258 H 0.04 0.32 -0.42 -0.55 8.40 7.80 2j0tA1 ALA 258 HA 0.01 0.01 0.52 -0.75 4.34 4.12 2j0tA1 ALA 258 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2j0tA1 ILE 259 H -0.03 0.12 -0.60 -0.55 8.25 7.19 2j0tA1 ILE 259 HA -0.18 0.14 0.87 -0.75 4.18 4.25 2j0tA1 ILE 259 HB -0.34 0.05 0.19 -0.04 1.89 1.75 2j0tA1 ILE 259 HG12 -0.17 -0.01 -0.03 -0.04 1.49 1.24 2j0tA1 ILE 259 HG13 -0.11 0.00 -0.08 -0.04 1.21 0.98 2j0tA1 ILE 259 HG23 -0.87 0.02 -0.02 -0.04 0.93 0.01 2j0tA1 ILE 259 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.64 2j0tA1 TYR 260 H 0.06 0.48 0.24 -0.55 8.29 8.52 2j0tA1 TYR 260 HA 0.04 0.17 0.73 -0.75 4.56 4.74 2j0tA1 TYR 260 HB2 0.06 0.07 0.10 -0.04 3.06 3.26 2j0tA1 TYR 260 HB3 0.05 -0.07 0.09 -0.04 2.98 3.00 2j0tA1 TYR 260 HD2 0.06 0.02 0.04 -0.04 7.15 7.23 2j0tA1 TYR 260 HE2 0.11 0.15 0.09 -0.04 6.85 7.16 2j0tA1 GLY 261 H 0.10 0.09 0.12 -0.55 8.43 8.20 2j0tA1 GLY 261 HA2 0.06 0.08 0.38 -0.51 4.01 4.02 2j0tA1 GLY 261 HA3 0.08 0.11 0.74 -0.51 4.01 4.42 2j0tA1 ARG 262 H 0.05 0.02 0.16 -0.55 8.46 8.15 2j0tA1 ARG 262 HA 0.07 0.25 0.62 -0.75 4.34 4.53 2j0tA1 ARG 262 HB2 0.04 -0.08 0.13 -0.04 1.90 1.95 2j0tA1 ARG 262 HB3 0.04 0.07 0.01 -0.04 1.80 1.88 2j0tA1 ARG 262 HG2 0.05 -0.15 0.16 -0.04 1.67 1.69 2j0tA1 ARG 262 HG3 0.04 -0.07 0.07 -0.04 1.67 1.67 2j0tA1 ARG 262 HD2 0.03 0.21 -0.01 -0.04 3.22 3.41 2j0tA1 ARG 262 HD3 0.03 -0.07 0.00 -0.04 3.22 3.14 2j0tA1 SER 263 H 0.05 0.07 -0.05 -0.55 8.46 7.99 2j0tA1 SER 263 HA 0.04 0.14 0.02 -0.75 4.49 3.94 2j0tA1 SER 263 HB2 0.05 0.02 -0.22 -0.04 3.95 3.77 2j0tA1 SER 263 HB3 0.04 -0.08 -0.02 -0.04 3.93 3.82 2j0tA1 GLN 264 H 0.02 0.18 0.03 -0.55 8.47 8.15 2j0tA1 ASN 265 H 0.02 0.11 -0.07 -0.55 8.53 8.04 2j0tA1 ASN 265 HA 0.01 0.02 0.14 -0.75 4.76 4.17 2j0tA1 ASN 265 HB2 0.01 -0.03 0.01 -0.04 2.88 2.84 2j0tA1 ASN 265 HB3 0.02 0.03 -0.10 -0.04 2.79 2.70 2j0tA1 ASN 265 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2j0tA1 ASN 265 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.64