============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 4 1.040 14.438 1.060 -2.154 -99.200 -91.000 TRP6 4 1.020 12.909 2.418 -3.376 -99.200 -91.000 HIS 7 0.900 24.556 -2.077 -7.268 -99.200 -91.000 TYR 8 0.840 18.718 -5.524 -11.938 -99.200 -91.000 TYR 11 0.840 15.707 2.755 -20.130 -99.200 -91.000 TYR 16 0.840 16.011 0.840 -30.161 -99.200 -91.000 TYR 27 0.840 27.920 5.285 -28.918 -99.200 -91.000 PHE 33 1.000 21.454 2.996 -18.387 -99.200 -91.000 TRP 36 1.040 23.276 9.831 -16.011 -99.200 -91.000 TRP6 36 1.020 23.501 11.970 -15.031 -99.200 -91.000 PHE 44 1.000 21.219 3.964 -13.926 -99.200 -91.000 PHE 58 1.000 11.954 5.908 -29.937 -99.200 -91.000 HIS 63 0.900 3.158 11.347 -26.013 -99.200 -91.000 PHE 66 1.000 3.690 16.956 -22.293 -99.200 -91.000 HIS 67 0.900 -3.824 12.788 -23.097 -99.200 -91.000 PHE 69 1.000 6.559 15.516 -25.757 -99.200 -91.000 HIS 78 0.900 6.361 13.044 -21.038 -99.200 -91.000 PHE 80 1.000 4.591 10.168 -14.284 -99.200 -91.000 HIS 91 0.900 5.360 8.197 -22.964 -99.200 -91.000 PHE 92 1.000 13.716 9.805 -25.883 -99.200 -91.000 PHE 97 1.000 15.029 17.838 -37.432 -99.200 -91.000 TRP 98 1.040 14.053 11.518 -32.292 -99.200 -91.000 TRP6 98 1.020 14.668 12.471 -30.229 -99.200 -91.000 HIS 101 0.900 27.403 10.311 -38.851 -99.200 -91.000 PHE 108 1.000 26.649 10.723 -24.404 -99.200 -91.000 HIS 113 0.900 16.168 15.603 -19.670 -99.200 -91.000 HIS 117 0.900 13.864 15.282 -15.469 -99.200 -91.000 HIS 123 0.900 16.461 19.172 -15.422 -99.200 -91.000 PHE 132 1.000 20.990 23.202 -20.786 -99.200 -91.000 TYR 135 0.840 17.246 20.314 -28.594 -99.200 -91.000 TYR 137 0.840 21.185 22.478 -32.688 -99.200 -91.000 PHE 143 1.000 27.249 14.361 -21.899 -99.200 -91.000 TYR 157 0.840 20.455 9.863 -5.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z2dA9 GLY 106 HA2 -0.00 -0.05 0.12 -0.51 4.01 3.57 2z2dA9 GLY 106 HA3 0.01 -0.04 0.16 -0.51 4.01 3.62 2z2dA9 PRO 107 HA 0.03 0.12 0.65 -0.51 4.44 4.73 2z2dA9 PRO 107 HB2 0.04 -0.03 0.16 -0.04 2.28 2.42 2z2dA9 PRO 107 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2z2dA9 PRO 107 HG2 0.07 -0.00 0.13 -0.04 2.03 2.18 2z2dA9 PRO 107 HG3 0.03 0.03 0.09 -0.04 2.03 2.13 2z2dA9 PRO 107 HD2 0.04 0.06 0.05 -0.04 3.68 3.79 2z2dA9 PRO 107 HD3 0.01 0.21 0.10 -0.04 3.65 3.94 2z2dA9 VAL 108 H 0.10 0.20 0.10 -0.55 8.24 8.09 2z2dA9 VAL 108 HA 0.09 0.18 0.90 -0.75 4.13 4.55 2z2dA9 VAL 108 HB 0.06 -0.04 0.10 -0.04 2.12 2.20 2z2dA9 VAL 108 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.82 2z2dA9 VAL 108 HG23 0.03 0.01 -0.17 -0.04 0.95 0.79 2z2dA9 TRP 109 H 0.19 0.31 0.14 -0.55 7.97 8.06 2z2dA9 TRP 109 HA -0.00 0.12 0.74 -0.75 4.62 4.72 2z2dA9 TRP 109 HB2 0.00 0.04 -0.15 -0.04 3.23 3.07 2z2dA9 TRP 109 HB3 0.00 0.00 -0.05 -0.04 3.23 3.15 2z2dA9 TRP 109 HD1 0.00 -0.05 -0.20 -0.04 7.22 6.93 2z2dA9 TRP 109 HE1 -0.01 -0.00 -0.10 -0.04 10.20 10.04 2z2dA9 TRP 109 HE3 -0.00 0.03 0.14 -0.04 7.59 7.72 2z2dA9 TRP 109 HZ2 -0.03 0.03 0.04 -0.04 7.44 7.44 2z2dA9 TRP 109 HZ3 -0.01 -0.07 0.06 -0.04 7.13 7.07 2z2dA9 TRP 109 HH2 -0.02 -0.01 0.03 -0.04 7.19 7.16 2z2dA9 ARG 110 H -1.39 0.27 0.20 -0.55 8.46 6.99 2z2dA9 ARG 110 HA -0.30 0.12 0.86 -0.75 4.34 4.26 2z2dA9 ARG 110 HB2 -0.34 0.10 -0.07 -0.04 1.90 1.55 2z2dA9 ARG 110 HB3 -0.14 0.01 0.10 -0.04 1.80 1.73 2z2dA9 ARG 110 HG2 -0.16 -0.02 -0.43 -0.04 1.67 1.03 2z2dA9 ARG 110 HG3 -0.36 -0.00 -0.04 -0.04 1.67 1.23 2z2dA9 ARG 110 HD2 -0.15 -0.01 -0.01 -0.04 3.22 3.00 2z2dA9 ARG 110 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 2z2dA9 LYS 111 H -0.20 -0.01 0.16 -0.55 8.42 7.81 2z2dA9 LYS 111 HA -0.34 0.15 0.50 -0.75 4.32 3.88 2z2dA9 LYS 111 HB2 -0.05 0.13 -0.16 -0.04 1.87 1.75 2z2dA9 LYS 111 HB3 0.00 -0.12 -0.06 -0.04 1.79 1.57 2z2dA9 LYS 111 HG2 0.02 0.04 -0.06 -0.04 1.46 1.41 2z2dA9 LYS 111 HG3 -0.15 0.02 -0.12 -0.04 1.46 1.17 2z2dA9 LYS 111 HD2 0.20 -0.06 0.01 -0.04 1.69 1.79 2z2dA9 LYS 111 HD3 -0.12 0.08 0.01 -0.04 1.68 1.61 2z2dA9 LYS 111 HE2 -0.19 -0.05 0.13 -0.04 2.99 2.84 2z2dA9 LYS 111 HE3 0.07 -0.02 0.06 -0.04 2.99 3.05 2z2dA9 HIS 112 H 0.02 0.12 0.17 -0.55 8.41 8.18 2z2dA9 HIS 112 HA -0.13 0.18 0.55 -0.75 4.63 4.48 2z2dA9 HIS 112 HB2 -0.03 0.08 0.13 -0.04 3.26 3.40 2z2dA9 HIS 112 HB3 -0.03 -0.08 0.12 -0.04 3.20 3.17 2z2dA9 HIS 112 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.77 2z2dA9 HIS 112 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2z2dA9 TYR 113 H 0.02 -0.06 -0.14 -0.55 8.29 7.56 2z2dA9 TYR 113 HA -0.29 0.23 0.76 -0.75 4.56 4.51 2z2dA9 TYR 113 HB2 -0.07 0.02 -0.03 -0.04 3.06 2.94 2z2dA9 TYR 113 HB3 -0.07 -0.07 0.11 -0.04 2.98 2.91 2z2dA9 TYR 113 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.92 2z2dA9 TYR 113 HE2 -0.06 -0.04 -0.12 -0.04 6.85 6.59 2z2dA9 ILE 114 H -0.51 0.55 0.11 -0.55 8.25 7.86 2z2dA9 ILE 114 HA -0.37 0.10 0.76 -0.75 4.18 3.92 2z2dA9 ILE 114 HB -0.10 -0.12 -0.03 -0.04 1.89 1.59 2z2dA9 ILE 114 HG12 -0.43 -0.04 -0.31 -0.04 1.49 0.66 2z2dA9 ILE 114 HG13 -0.80 0.18 -0.13 -0.04 1.21 0.41 2z2dA9 ILE 114 HG23 -0.11 0.02 0.03 -0.04 0.93 0.83 2z2dA9 ILE 114 HD13 -0.28 0.01 -0.06 -0.04 0.88 0.50 2z2dA9 THR 115 H -0.23 0.14 0.21 -0.55 8.28 7.84 2z2dA9 THR 115 HA -0.25 0.42 1.05 -0.75 4.39 4.86 2z2dA9 THR 115 HB -0.11 -0.23 0.14 -0.04 4.32 4.08 2z2dA9 THR 115 HG23 -0.04 0.02 0.07 -0.04 1.22 1.23 2z2dA9 TYR 116 H 0.02 0.52 0.55 -0.55 8.29 8.83 2z2dA9 TYR 116 HA -0.03 0.17 0.90 -0.75 4.56 4.84 2z2dA9 TYR 116 HB2 0.06 0.02 -0.36 -0.04 3.06 2.74 2z2dA9 TYR 116 HB3 0.04 -0.10 -0.17 -0.04 2.98 2.72 2z2dA9 TYR 116 HD2 0.08 -0.01 -0.19 -0.04 7.15 6.99 2z2dA9 TYR 116 HE2 -0.04 -0.01 -0.20 -0.04 6.85 6.55 2z2dA9 ARG 117 H -0.44 0.90 0.33 -0.55 8.46 8.69 2z2dA9 ARG 117 HA 0.05 0.14 0.74 -0.75 4.34 4.52 2z2dA9 ARG 117 HB2 -0.06 0.06 -0.03 -0.04 1.90 1.83 2z2dA9 ARG 117 HB3 -0.14 -0.01 -0.06 -0.04 1.80 1.55 2z2dA9 ARG 117 HG2 -0.10 -0.02 -0.09 -0.04 1.67 1.42 2z2dA9 ARG 117 HG3 -0.13 -0.10 -0.41 -0.04 1.67 0.99 2z2dA9 ARG 117 HD2 -0.11 0.14 -0.06 -0.04 3.22 3.15 2z2dA9 ARG 117 HD3 -0.05 0.25 0.17 -0.04 3.22 3.55 2z2dA9 ILE 118 H -0.02 0.23 0.16 -0.55 8.25 8.08 2z2dA9 ILE 118 HA -0.12 0.04 0.94 -0.75 4.18 4.28 2z2dA9 ILE 118 HB -0.29 0.04 0.07 -0.04 1.89 1.67 2z2dA9 ILE 118 HG12 0.21 -0.07 -0.16 -0.04 1.49 1.42 2z2dA9 ILE 118 HG13 0.05 0.01 -0.06 -0.04 1.21 1.17 2z2dA9 ILE 118 HG23 -0.41 -0.00 -0.04 -0.04 0.93 0.44 2z2dA9 ILE 118 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 2z2dA9 ASN 119 H -0.43 0.26 0.24 -0.55 8.53 8.06 2z2dA9 ASN 119 HA -0.32 0.09 0.25 -0.75 4.76 4.03 2z2dA9 ASN 119 HB2 -0.75 -0.01 0.17 -0.04 2.88 2.26 2z2dA9 ASN 119 HB3 -0.63 -0.06 -0.02 -0.04 2.79 2.04 2z2dA9 ASN 119 HD21 -0.28 -0.02 0.08 -0.04 7.03 6.77 2z2dA9 ASN 119 HD22 -0.18 0.05 0.06 -0.04 7.74 7.62 2z2dA9 ASN 120 H -0.29 0.12 0.09 -0.55 8.53 7.91 2z2dA9 ASN 120 HA -0.24 0.13 0.65 -0.75 4.76 4.55 2z2dA9 ASN 120 HB2 -0.13 -0.01 0.17 -0.04 2.88 2.88 2z2dA9 ASN 120 HB3 -0.10 -0.03 0.26 -0.04 2.79 2.88 2z2dA9 ASN 120 HD21 -0.07 0.00 0.04 -0.04 7.03 6.96 2z2dA9 ASN 120 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 2z2dA9 TYR 121 H -0.64 0.50 0.06 -0.55 8.29 7.65 2z2dA9 TYR 121 HA -0.06 0.07 0.63 -0.75 4.56 4.45 2z2dA9 TYR 121 HB2 0.14 -0.01 0.01 -0.04 3.06 3.16 2z2dA9 TYR 121 HB3 -0.10 -0.04 -0.04 -0.04 2.98 2.76 2z2dA9 TYR 121 HD2 0.02 -0.03 -0.17 -0.04 7.15 6.93 2z2dA9 TYR 121 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 2z2dA9 THR 122 H 0.19 0.30 0.14 -0.55 8.28 8.36 2z2dA9 THR 122 HA 0.01 -0.24 0.42 -0.75 4.39 3.82 2z2dA9 THR 122 HB 0.08 0.08 -0.23 -0.04 4.32 4.22 2z2dA9 THR 122 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 2z2dA9 PRO 123 HA 0.06 0.15 0.39 -0.51 4.44 4.52 2z2dA9 PRO 123 HB2 0.09 0.02 0.16 -0.04 2.28 2.51 2z2dA9 PRO 123 HB3 0.06 0.09 0.11 -0.04 2.02 2.24 2z2dA9 PRO 123 HG2 0.13 -0.08 0.17 -0.04 2.03 2.21 2z2dA9 PRO 123 HG3 0.08 0.13 0.08 -0.04 2.03 2.28 2z2dA9 PRO 123 HD2 0.13 0.05 0.07 -0.04 3.68 3.89 2z2dA9 PRO 123 HD3 0.08 0.20 0.01 -0.04 3.65 3.89 2z2dA9 ASP 124 H 0.13 0.19 0.12 -0.55 8.40 8.29 2z2dA9 ASP 124 HA 0.14 0.16 0.14 -0.75 4.63 4.32 2z2dA9 ASP 124 HB2 0.15 -0.05 0.02 -0.04 2.71 2.79 2z2dA9 ASP 124 HB3 0.26 0.03 0.12 -0.04 2.70 3.07 2z2dA9 MET 125 H 0.12 0.05 -1.14 -0.55 8.47 6.96 2z2dA9 MET 125 HA 0.06 0.09 0.31 -0.75 4.52 4.22 2z2dA9 MET 125 HB2 0.26 -0.07 -0.16 -0.04 2.15 2.13 2z2dA9 MET 125 HB3 0.07 -0.02 -0.22 -0.04 2.03 1.81 2z2dA9 MET 125 HG2 0.00 -0.09 -0.01 -0.04 2.63 2.49 2z2dA9 MET 125 HG3 -0.09 0.31 -0.04 -0.04 2.56 2.71 2z2dA9 MET 125 HE3 -2.01 0.02 -0.14 -0.04 2.10 -0.07 2z2dA9 ASN 126 H -0.03 0.12 0.06 -0.55 8.53 8.13 2z2dA9 ASN 126 HA -0.11 0.23 0.65 -0.75 4.76 4.78 2z2dA9 ASN 126 HB2 -0.04 -0.00 0.16 -0.04 2.88 2.96 2z2dA9 ASN 126 HB3 -0.07 -0.16 -0.03 -0.04 2.79 2.48 2z2dA9 ASN 126 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 2z2dA9 ASN 126 HD22 -0.01 0.08 0.04 -0.04 7.74 7.82 2z2dA9 ARG 127 H -0.24 0.33 0.16 -0.55 8.46 8.15 2z2dA9 ARG 127 HA -1.40 0.09 0.11 -0.75 4.34 2.39 2z2dA9 ARG 127 HB2 -0.05 -0.03 0.13 -0.04 1.90 1.91 2z2dA9 ARG 127 HB3 0.08 0.08 0.02 -0.04 1.80 1.95 2z2dA9 ARG 127 HG2 0.27 0.12 0.01 -0.04 1.67 2.03 2z2dA9 ARG 127 HG3 -0.05 -0.01 -0.09 -0.04 1.67 1.47 2z2dA9 ARG 127 HD2 0.05 0.12 0.08 -0.04 3.22 3.44 2z2dA9 ARG 127 HD3 -0.03 -0.13 0.14 -0.04 3.22 3.16 2z2dA9 GLU 128 H -0.09 0.18 0.01 -0.55 8.60 8.16 2z2dA9 GLU 128 HA -0.00 0.12 0.39 -0.75 4.29 4.04 2z2dA9 GLU 128 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2z2dA9 GLU 128 HB3 -0.02 0.06 -0.09 -0.04 1.99 1.90 2z2dA9 GLU 128 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 2z2dA9 GLU 128 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2z2dA9 ASP 129 H -0.08 0.06 -0.59 -0.55 8.40 7.24 2z2dA9 ASP 129 HA 0.04 0.12 0.45 -0.75 4.63 4.49 2z2dA9 ASP 129 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 2z2dA9 ASP 129 HB3 0.04 -0.08 -0.00 -0.04 2.70 2.62 2z2dA9 VAL 130 H -0.15 0.66 -0.05 -0.55 8.24 8.15 2z2dA9 VAL 130 HA 0.02 -0.06 0.43 -0.75 4.13 3.77 2z2dA9 VAL 130 HB -0.12 0.14 0.04 -0.04 2.12 2.15 2z2dA9 VAL 130 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 2z2dA9 VAL 130 HG23 -0.30 -0.03 -0.16 -0.04 0.95 0.41 2z2dA9 ASP 131 H -0.01 0.73 -0.08 -0.55 8.40 8.50 2z2dA9 ASP 131 HA 0.05 0.05 0.37 -0.75 4.63 4.34 2z2dA9 ASP 131 HB2 0.05 0.13 0.08 -0.04 2.71 2.93 2z2dA9 ASP 131 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 2z2dA9 TYR 132 H 0.16 0.41 -0.26 -0.55 8.29 8.05 2z2dA9 TYR 132 HA 0.02 0.08 0.43 -0.75 4.56 4.34 2z2dA9 TYR 132 HB2 0.02 0.01 0.10 -0.04 3.06 3.15 2z2dA9 TYR 132 HB3 0.01 0.16 0.20 -0.04 2.98 3.31 2z2dA9 TYR 132 HD2 0.03 0.07 0.02 -0.04 7.15 7.23 2z2dA9 TYR 132 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.78 2z2dA9 ALA 133 H 0.13 0.41 -0.25 -0.55 8.40 8.15 2z2dA9 ALA 133 HA -0.32 0.06 0.46 -0.75 4.34 3.77 2z2dA9 ALA 133 HB3 0.09 -0.01 -0.02 -0.04 1.41 1.42 2z2dA9 ILE 134 H -0.11 0.73 -0.08 -0.55 8.25 8.24 2z2dA9 ILE 134 HA -0.43 0.01 0.36 -0.75 4.18 3.36 2z2dA9 ILE 134 HB -0.48 -0.01 -0.03 -0.04 1.89 1.34 2z2dA9 ILE 134 HG12 -0.05 0.11 0.24 -0.04 1.49 1.76 2z2dA9 ILE 134 HG13 -0.01 0.06 -0.15 -0.04 1.21 1.08 2z2dA9 ILE 134 HG23 -0.16 -0.04 -0.02 -0.04 0.93 0.67 2z2dA9 ILE 134 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2z2dA9 ARG 135 H -0.11 0.45 -0.35 -0.55 8.46 7.90 2z2dA9 ARG 135 HA 0.16 0.04 0.41 -0.75 4.34 4.19 2z2dA9 ARG 135 HB2 -0.02 0.16 0.22 -0.04 1.90 2.22 2z2dA9 ARG 135 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.71 2z2dA9 ARG 135 HG2 0.08 -0.02 0.06 -0.04 1.67 1.74 2z2dA9 ARG 135 HG3 0.06 0.01 0.04 -0.04 1.67 1.75 2z2dA9 ARG 135 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 2z2dA9 ARG 135 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 2z2dA9 LYS 136 H -0.25 0.41 -0.24 -0.55 8.42 7.79 2z2dA9 LYS 136 HA -0.08 0.04 0.43 -0.75 4.32 3.96 2z2dA9 LYS 136 HB2 -0.32 0.17 0.22 -0.04 1.87 1.90 2z2dA9 LYS 136 HB3 -0.19 0.00 0.06 -0.04 1.79 1.63 2z2dA9 LYS 136 HG2 0.15 -0.03 0.02 -0.04 1.46 1.56 2z2dA9 LYS 136 HG3 0.10 -0.01 0.03 -0.04 1.46 1.54 2z2dA9 LYS 136 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 2z2dA9 LYS 136 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2z2dA9 LYS 136 HE2 -0.20 0.03 0.04 -0.04 2.99 2.82 2z2dA9 LYS 136 HE3 -0.50 -0.03 0.01 -0.04 2.99 2.43 2z2dA9 ALA 137 H -0.50 0.47 -0.15 -0.55 8.40 7.68 2z2dA9 ALA 137 HA -0.58 0.03 0.36 -0.75 4.34 3.39 2z2dA9 ALA 137 HB3 -0.52 0.04 -0.07 -0.04 1.41 0.82 2z2dA9 PHE 138 H -0.26 0.47 -0.31 -0.55 8.34 7.68 2z2dA9 PHE 138 HA -0.14 0.07 0.40 -0.75 4.62 4.19 2z2dA9 PHE 138 HB2 -0.10 0.15 0.20 -0.04 3.15 3.36 2z2dA9 PHE 138 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 2z2dA9 PHE 138 HD2 -0.77 0.00 -0.10 -0.04 7.28 6.38 2z2dA9 PHE 138 HE2 -0.74 -0.02 -0.15 -0.04 7.38 6.43 2z2dA9 PHE 138 HZ -0.44 -0.04 -0.18 -0.04 7.32 6.63 2z2dA9 GLN 139 H 0.07 0.48 -0.15 -0.55 8.47 8.32 2z2dA9 GLN 139 HA 0.12 0.02 0.48 -0.75 4.36 4.23 2z2dA9 GLN 139 HB2 0.06 -0.05 0.12 -0.04 2.15 2.24 2z2dA9 GLN 139 HB3 0.05 0.10 0.18 -0.04 2.02 2.31 2z2dA9 GLN 139 HG2 -0.01 0.23 0.06 -0.04 2.40 2.63 2z2dA9 GLN 139 HG3 0.03 -0.06 -0.21 -0.04 2.39 2.11 2z2dA9 GLN 139 HE21 0.05 0.02 -0.01 -0.04 6.97 6.98 2z2dA9 GLN 139 HE22 0.04 -0.06 0.01 -0.04 7.69 7.64 2z2dA9 VAL 140 H -0.08 0.38 -0.31 -0.55 8.24 7.68 2z2dA9 VAL 140 HA -0.05 0.03 0.41 -0.75 4.13 3.77 2z2dA9 VAL 140 HB -0.56 0.11 0.06 -0.04 2.12 1.69 2z2dA9 VAL 140 HG13 -0.27 -0.02 -0.05 -0.04 0.97 0.59 2z2dA9 VAL 140 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.81 2z2dA9 TRP 141 H 0.06 0.41 -0.20 -0.55 7.97 7.69 2z2dA9 TRP 141 HA 0.13 0.08 0.54 -0.75 4.62 4.61 2z2dA9 TRP 141 HB2 0.09 0.04 0.14 -0.04 3.23 3.46 2z2dA9 TRP 141 HB3 0.27 0.04 -0.03 -0.04 3.23 3.47 2z2dA9 TRP 141 HD1 -0.28 -0.08 -0.18 -0.04 7.22 6.64 2z2dA9 TRP 141 HE1 -0.10 0.10 0.20 -0.04 10.20 10.36 2z2dA9 TRP 141 HE3 0.12 0.05 -0.01 -0.04 7.59 7.71 2z2dA9 TRP 141 HZ2 0.08 0.09 -0.05 -0.04 7.44 7.52 2z2dA9 TRP 141 HZ3 0.09 -0.03 -0.06 -0.04 7.13 7.08 2z2dA9 TRP 141 HH2 0.08 -0.09 -0.09 -0.04 7.19 7.05 2z2dA9 SER 142 H 0.37 0.58 0.01 -0.55 8.46 8.87 2z2dA9 SER 142 HA 0.27 0.29 0.66 -0.75 4.49 4.96 2z2dA9 SER 142 HB2 0.22 -0.04 0.21 -0.04 3.95 4.29 2z2dA9 SER 142 HB3 0.14 -0.07 0.01 -0.04 3.93 3.97 2z2dA9 ASN 143 H 0.14 0.66 0.07 -0.55 8.53 8.85 2z2dA9 ASN 143 HA 0.09 -0.00 0.43 -0.75 4.76 4.53 2z2dA9 ASN 143 HB2 0.06 -0.11 0.12 -0.04 2.88 2.90 2z2dA9 ASN 143 HB3 0.07 0.02 0.19 -0.04 2.79 3.03 2z2dA9 ASN 143 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 2z2dA9 ASN 143 HD22 0.03 -0.08 -0.04 -0.04 7.74 7.61 2z2dA9 VAL 144 H 0.17 0.05 -1.09 -0.55 8.24 6.83 2z2dA9 VAL 144 HA 0.10 0.08 0.76 -0.75 4.13 4.31 2z2dA9 VAL 144 HB 0.13 -0.12 0.05 -0.04 2.12 2.14 2z2dA9 VAL 144 HG13 0.03 -0.04 -0.15 -0.04 0.97 0.76 2z2dA9 VAL 144 HG23 0.28 -0.04 -0.03 -0.04 0.95 1.12 2z2dA9 THR 145 H 0.20 0.25 -0.12 -0.55 8.28 8.06 2z2dA9 THR 145 HA 0.18 0.12 0.85 -0.75 4.39 4.80 2z2dA9 THR 145 HB 0.26 -0.04 -0.02 -0.04 4.32 4.48 2z2dA9 THR 145 HG23 0.36 -0.01 0.01 -0.04 1.22 1.53 2z2dA9 PRO 146 HA 0.10 0.07 0.43 -0.51 4.44 4.54 2z2dA9 PRO 146 HB2 0.11 -0.05 0.23 -0.04 2.28 2.53 2z2dA9 PRO 146 HB3 0.10 -0.04 0.11 -0.04 2.02 2.15 2z2dA9 PRO 146 HG2 0.16 0.19 0.23 -0.04 2.03 2.56 2z2dA9 PRO 146 HG3 0.12 -0.07 0.17 -0.04 2.03 2.21 2z2dA9 PRO 146 HD2 0.23 0.18 0.21 -0.04 3.68 4.26 2z2dA9 PRO 146 HD3 0.15 0.10 0.20 -0.04 3.65 4.06 2z2dA9 LEU 147 H 0.01 0.68 -0.02 -0.55 8.37 8.50 2z2dA9 LEU 147 HA -0.23 -0.01 0.87 -0.75 4.35 4.23 2z2dA9 LEU 147 HB2 -0.54 -0.05 0.03 -0.04 1.64 1.04 2z2dA9 LEU 147 HB3 -0.28 0.06 -0.00 -0.04 1.64 1.38 2z2dA9 LEU 147 HG 0.03 -0.02 -0.47 -0.04 1.64 1.13 2z2dA9 LEU 147 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 2z2dA9 LEU 147 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 2z2dA9 LYS 148 H -0.53 0.37 0.35 -0.55 8.42 8.07 2z2dA9 LYS 148 HA -0.19 0.04 0.88 -0.75 4.32 4.29 2z2dA9 LYS 148 HB2 -0.62 0.10 0.22 -0.04 1.87 1.53 2z2dA9 LYS 148 HB3 -0.24 -0.04 0.06 -0.04 1.79 1.52 2z2dA9 LYS 148 HG2 -0.10 -0.05 0.06 -0.04 1.46 1.33 2z2dA9 LYS 148 HG3 -0.04 -0.04 0.12 -0.04 1.46 1.45 2z2dA9 LYS 148 HD2 -0.02 0.07 -0.05 -0.04 1.69 1.64 2z2dA9 LYS 148 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.57 2z2dA9 LYS 148 HE2 0.06 -0.05 -0.01 -0.04 2.99 2.95 2z2dA9 LYS 148 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.95 2z2dA9 PHE 149 H -0.04 0.16 0.22 -0.55 8.34 8.13 2z2dA9 PHE 149 HA -0.40 0.09 0.93 -0.75 4.62 4.48 2z2dA9 PHE 149 HB2 -1.87 -0.07 -0.13 -0.04 3.15 1.04 2z2dA9 PHE 149 HB3 -0.53 -0.04 -0.12 -0.04 3.06 2.33 2z2dA9 PHE 149 HD2 -0.04 -0.09 -0.04 -0.04 7.28 7.07 2z2dA9 PHE 149 HE2 0.10 0.01 -0.04 -0.04 7.38 7.42 2z2dA9 PHE 149 HZ 0.06 0.03 -0.08 -0.04 7.32 7.28 2z2dA9 SER 150 H -0.28 0.60 0.12 -0.55 8.46 8.37 2z2dA9 SER 150 HA -0.17 0.06 0.86 -0.75 4.49 4.49 2z2dA9 SER 150 HB2 -0.34 0.08 0.02 -0.04 3.95 3.67 2z2dA9 SER 150 HB3 0.05 -0.03 -0.03 -0.04 3.93 3.88 2z2dA9 LYS 151 H -0.03 0.19 0.15 -0.55 8.42 8.17 2z2dA9 LYS 151 HA 0.10 0.11 1.08 -0.75 4.32 4.85 2z2dA9 LYS 151 HB2 0.18 -0.06 -0.14 -0.04 1.87 1.81 2z2dA9 LYS 151 HB3 0.05 -0.03 0.05 -0.04 1.79 1.83 2z2dA9 LYS 151 HG2 0.05 -0.04 -0.21 -0.04 1.46 1.22 2z2dA9 LYS 151 HG3 0.07 0.21 -0.21 -0.04 1.46 1.49 2z2dA9 LYS 151 HD2 0.06 -0.03 -0.08 -0.04 1.69 1.60 2z2dA9 LYS 151 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.62 2z2dA9 LYS 151 HE2 0.06 -0.18 0.02 -0.04 2.99 2.85 2z2dA9 LYS 151 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.95 2z2dA9 ILE 152 H 0.03 0.75 0.44 -0.55 8.25 8.91 2z2dA9 ILE 152 HA 0.02 0.17 0.87 -0.75 4.18 4.50 2z2dA9 ILE 152 HB 0.01 -0.13 0.12 -0.04 1.89 1.85 2z2dA9 ILE 152 HG12 -0.01 0.01 0.10 -0.04 1.49 1.54 2z2dA9 ILE 152 HG13 -0.01 0.09 0.00 -0.04 1.21 1.25 2z2dA9 ILE 152 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2z2dA9 ILE 152 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.67 2z2dA9 ASN 153 H 0.00 0.15 0.07 -0.55 8.53 8.21 2z2dA9 ASN 153 HA -0.02 0.19 0.70 -0.75 4.76 4.88 2z2dA9 ASN 153 HB2 0.00 0.02 -0.15 -0.04 2.88 2.71 2z2dA9 ASN 153 HB3 -0.00 -0.01 0.13 -0.04 2.79 2.87 2z2dA9 ASN 153 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2z2dA9 ASN 153 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2z2dA9 THR 154 H -0.02 0.08 -0.07 -0.55 8.28 7.72 2z2dA9 THR 154 HA -0.02 0.23 0.93 -0.75 4.39 4.78 2z2dA9 THR 154 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 2z2dA9 THR 154 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2z2dA9 GLY 155 H -0.03 0.04 -0.00 -0.55 8.43 7.90 2z2dA9 GLY 155 HA2 -0.04 0.21 0.68 -0.51 4.01 4.35 2z2dA9 GLY 155 HA3 -0.03 0.02 0.20 -0.51 4.01 3.69 2z2dA9 MET 156 H -0.04 0.13 0.05 -0.55 8.47 8.07 2z2dA9 MET 156 HA -0.07 0.06 0.49 -0.75 4.52 4.25 2z2dA9 MET 156 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.13 2z2dA9 MET 156 HB3 -0.05 -0.01 0.13 -0.04 2.03 2.06 2z2dA9 MET 156 HG2 -0.07 0.14 -0.15 -0.04 2.63 2.50 2z2dA9 MET 156 HG3 -0.07 -0.01 -0.01 -0.04 2.56 2.42 2z2dA9 MET 156 HE3 -0.05 0.00 -0.06 -0.04 2.10 1.95 2z2dA9 ALA 157 H -0.09 0.16 0.05 -0.55 8.40 7.97 2z2dA9 ALA 157 HA -0.06 0.13 0.71 -0.75 4.34 4.36 2z2dA9 ALA 157 HB3 -0.07 0.00 -0.22 -0.04 1.41 1.07 2z2dA9 ASP 158 H -0.09 0.09 -0.00 -0.55 8.40 7.85 2z2dA9 ASP 158 HA -0.10 0.09 0.11 -0.75 4.63 3.97 2z2dA9 ASP 158 HB2 -0.12 0.18 0.23 -0.04 2.71 2.97 2z2dA9 ASP 158 HB3 -0.11 0.08 0.07 -0.04 2.70 2.70 2z2dA9 ILE 159 H -0.18 0.34 -0.01 -0.55 8.25 7.84 2z2dA9 ILE 159 HA -0.26 0.11 0.61 -0.75 4.18 3.89 2z2dA9 ILE 159 HB -0.77 -0.16 0.24 -0.04 1.89 1.16 2z2dA9 ILE 159 HG12 -0.05 0.02 -0.02 -0.04 1.49 1.39 2z2dA9 ILE 159 HG13 -0.09 -0.03 0.02 -0.04 1.21 1.07 2z2dA9 ILE 159 HG23 -0.46 0.05 -0.17 -0.04 0.93 0.31 2z2dA9 ILE 159 HD13 0.25 -0.00 -0.07 -0.04 0.88 1.02 2z2dA9 LEU 160 H -0.26 0.24 0.03 -0.55 8.37 7.84 2z2dA9 LEU 160 HA -0.29 0.37 1.06 -0.75 4.35 4.74 2z2dA9 LEU 160 HB2 -0.16 0.00 -0.14 -0.04 1.64 1.31 2z2dA9 LEU 160 HB3 -0.15 0.04 0.05 -0.04 1.64 1.54 2z2dA9 LEU 160 HG -0.13 0.04 -0.44 -0.04 1.64 1.06 2z2dA9 LEU 160 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.62 2z2dA9 LEU 160 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 2z2dA9 VAL 161 H -0.21 0.58 0.35 -0.55 8.24 8.42 2z2dA9 VAL 161 HA -0.08 0.45 1.04 -0.75 4.13 4.79 2z2dA9 VAL 161 HB -0.22 -0.17 0.05 -0.04 2.12 1.74 2z2dA9 VAL 161 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.60 2z2dA9 VAL 161 HG23 0.04 0.06 -0.05 -0.04 0.95 0.96 2z2dA9 VAL 162 H 0.10 0.64 0.39 -0.55 8.24 8.81 2z2dA9 VAL 162 HA -0.26 0.07 0.94 -0.75 4.13 4.13 2z2dA9 VAL 162 HB -0.03 -0.01 0.01 -0.04 2.12 2.05 2z2dA9 VAL 162 HG13 -0.13 -0.01 -0.05 -0.04 0.97 0.74 2z2dA9 VAL 162 HG23 -0.02 0.06 -0.34 -0.04 0.95 0.61 2z2dA9 PHE 163 H -0.24 0.15 0.12 -0.55 8.34 7.81 2z2dA9 PHE 163 HA -0.06 0.11 0.78 -0.75 4.62 4.70 2z2dA9 PHE 163 HB2 -0.06 0.02 0.13 -0.04 3.15 3.19 2z2dA9 PHE 163 HB3 -0.03 0.02 -0.00 -0.04 3.06 3.00 2z2dA9 PHE 163 HD2 -0.15 -0.02 -0.24 -0.04 7.28 6.83 2z2dA9 PHE 163 HE2 -0.41 -0.02 -0.15 -0.04 7.38 6.76 2z2dA9 PHE 163 HZ -0.21 -0.02 -0.13 -0.04 7.32 6.93 2z2dA9 ALA 164 H 0.03 0.80 0.47 -0.55 8.40 9.15 2z2dA9 ALA 164 HA 0.02 0.15 0.67 -0.75 4.34 4.43 2z2dA9 ALA 164 HB3 -0.25 0.01 -0.10 -0.04 1.41 1.03 2z2dA9 ARG 165 H 0.07 0.27 0.11 -0.55 8.46 8.35 2z2dA9 ARG 165 HA 0.14 0.04 0.92 -0.75 4.34 4.68 2z2dA9 ARG 165 HB2 0.09 0.06 0.10 -0.04 1.90 2.11 2z2dA9 ARG 165 HB3 0.09 -0.08 0.05 -0.04 1.80 1.82 2z2dA9 ARG 165 HG2 0.08 0.11 -0.08 -0.04 1.67 1.73 2z2dA9 ARG 165 HG3 0.07 0.07 -0.03 -0.04 1.67 1.73 2z2dA9 ARG 165 HD2 0.07 -0.11 -0.06 -0.04 3.22 3.08 2z2dA9 ARG 165 HD3 0.05 0.03 0.05 -0.04 3.22 3.31 2z2dA9 GLY 166 H 0.16 0.18 0.12 -0.55 8.43 8.34 2z2dA9 GLY 166 HA2 0.28 -0.17 0.42 -0.51 4.01 4.04 2z2dA9 GLY 166 HA3 0.15 0.14 0.23 -0.51 4.01 4.01 2z2dA9 ALA 167 H 0.13 0.02 0.30 -0.55 8.40 8.31 2z2dA9 ALA 167 HA -0.01 -0.06 0.39 -0.75 4.34 3.91 2z2dA9 ALA 167 HB3 0.07 0.02 0.01 -0.04 1.41 1.48 2z2dA9 HIS 168 H -0.50 0.12 0.12 -0.55 8.41 7.60 2z2dA9 HIS 168 HA -0.07 0.22 0.82 -0.75 4.63 4.85 2z2dA9 HIS 168 HB2 -0.17 0.00 -0.09 -0.04 3.26 2.97 2z2dA9 HIS 168 HB3 -0.08 0.05 -0.05 -0.04 3.20 3.07 2z2dA9 HIS 168 HD2 -0.39 0.02 -0.11 -0.04 6.97 6.45 2z2dA9 HIS 168 HE1 -0.99 -0.00 -0.07 -0.04 7.75 6.64 2z2dA9 GLY 169 H -1.00 -0.02 -0.16 -0.55 8.43 6.70 2z2dA9 GLY 169 HA2 -0.33 0.25 0.50 -0.51 4.01 3.92 2z2dA9 GLY 169 HA3 -0.14 0.00 0.33 -0.51 4.01 3.69 2z2dA9 ASP 170 H 0.06 0.19 0.07 -0.55 8.40 8.18 2z2dA9 ASP 170 HA 0.12 0.08 0.24 -0.75 4.63 4.32 2z2dA9 ASP 170 HB2 0.32 0.06 -0.04 -0.04 2.71 3.01 2z2dA9 ASP 170 HB3 0.22 0.04 0.09 -0.04 2.70 3.01 2z2dA9 PHE 171 H -0.20 -0.10 -0.80 -0.55 8.34 6.69 2z2dA9 PHE 171 HA -0.05 0.26 0.81 -0.75 4.62 4.89 2z2dA9 PHE 171 HB2 -0.11 0.01 -0.01 -0.04 3.15 2.99 2z2dA9 PHE 171 HB3 -0.24 -0.15 0.10 -0.04 3.06 2.73 2z2dA9 PHE 171 HD2 -0.60 -0.09 -0.30 -0.04 7.28 6.26 2z2dA9 PHE 171 HE2 0.03 0.10 -0.04 -0.04 7.38 7.43 2z2dA9 PHE 171 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 2z2dA9 HIS 172 H 0.15 0.32 -0.16 -0.55 8.41 8.17 2z2dA9 HIS 172 HA -0.02 -0.03 0.42 -0.75 4.63 4.25 2z2dA9 HIS 172 HB2 0.01 0.02 0.12 -0.04 3.26 3.36 2z2dA9 HIS 172 HB3 0.01 0.01 0.13 -0.04 3.20 3.32 2z2dA9 HIS 172 HD2 -0.01 0.00 -0.10 -0.04 6.97 6.82 2z2dA9 HIS 172 HE1 -0.01 -0.08 -0.26 -0.04 7.75 7.36 2z2dA9 ALA 173 H 0.25 0.37 -0.66 -0.55 8.40 7.81 2z2dA9 ALA 173 HA 0.17 0.01 0.34 -0.75 4.34 4.10 2z2dA9 ALA 173 HB3 0.18 0.03 0.02 -0.04 1.41 1.60 2z2dA9 PHE 174 H 0.23 -0.05 0.17 -0.55 8.34 8.14 2z2dA9 PHE 174 HA -0.38 0.25 0.82 -0.75 4.62 4.55 2z2dA9 PHE 174 HB2 0.07 -0.11 0.12 -0.04 3.15 3.19 2z2dA9 PHE 174 HB3 -0.01 0.08 0.15 -0.04 3.06 3.24 2z2dA9 PHE 174 HD2 -0.93 0.01 -0.03 -0.04 7.28 6.30 2z2dA9 PHE 174 HE2 -0.48 0.02 -0.19 -0.04 7.38 6.68 2z2dA9 PHE 174 HZ 0.08 -0.03 -0.34 -0.04 7.32 7.00 2z2dA9 ASP 175 H -0.30 0.14 0.16 -0.55 8.40 7.85 2z2dA9 ASP 175 HA -0.08 0.25 0.77 -0.75 4.63 4.82 2z2dA9 ASP 175 HB2 -0.18 0.03 0.01 -0.04 2.71 2.53 2z2dA9 ASP 175 HB3 -0.43 -0.04 0.07 -0.04 2.70 2.26 2z2dA9 GLY 176 H -0.07 0.25 -0.05 -0.55 8.43 8.01 2z2dA9 GLY 176 HA2 -0.04 -0.00 0.49 -0.51 4.01 3.94 2z2dA9 GLY 176 HA3 -0.02 0.08 0.38 -0.51 4.01 3.95 2z2dA9 LYS 177 H -0.18 0.07 -0.11 -0.55 8.42 7.64 2z2dA9 LYS 177 HA -0.42 -0.06 0.29 -0.75 4.32 3.37 2z2dA9 LYS 177 HB2 -0.05 0.06 -0.39 -0.04 1.87 1.45 2z2dA9 LYS 177 HB3 -0.03 0.02 0.29 -0.04 1.79 2.03 2z2dA9 LYS 177 HG2 0.17 -0.01 0.01 -0.04 1.46 1.59 2z2dA9 LYS 177 HG3 -0.32 -0.09 0.01 -0.04 1.46 1.02 2z2dA9 LYS 177 HD2 -0.10 0.33 -0.00 -0.04 1.69 1.88 2z2dA9 LYS 177 HD3 -0.02 -0.07 -0.15 -0.04 1.68 1.40 2z2dA9 LYS 177 HE2 0.26 -0.05 -0.01 -0.04 2.99 3.15 2z2dA9 LYS 177 HE3 0.16 0.05 0.01 -0.04 2.99 3.17 2z2dA9 GLY 178 H -0.32 0.15 0.09 -0.55 8.43 7.80 2z2dA9 GLY 178 HA2 0.02 -0.03 0.26 -0.51 4.01 3.74 2z2dA9 GLY 178 HA3 -0.03 0.22 0.81 -0.51 4.01 4.49 2z2dA9 GLY 179 H 0.03 0.13 0.08 -0.55 8.43 8.13 2z2dA9 GLY 179 HA2 0.16 -0.03 0.37 -0.51 4.01 3.99 2z2dA9 GLY 179 HA3 -0.02 0.08 0.28 -0.51 4.01 3.83 2z2dA9 ILE 180 H -0.15 0.08 0.16 -0.55 8.25 7.78 2z2dA9 ILE 180 HA -0.29 0.06 0.42 -0.75 4.18 3.61 2z2dA9 ILE 180 HB -0.58 0.02 0.43 -0.04 1.89 1.72 2z2dA9 ILE 180 HG12 -0.24 -0.13 -0.52 -0.04 1.49 0.55 2z2dA9 ILE 180 HG13 -0.29 0.11 -0.35 -0.04 1.21 0.64 2z2dA9 ILE 180 HG23 -1.54 -0.02 0.00 -0.04 0.93 -0.67 2z2dA9 ILE 180 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.37 2z2dA9 LEU 181 H -0.24 0.11 0.19 -0.55 8.37 7.89 2z2dA9 LEU 181 HA -0.15 0.11 0.66 -0.75 4.35 4.22 2z2dA9 LEU 181 HB2 -0.28 0.03 0.12 -0.04 1.64 1.47 2z2dA9 LEU 181 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.48 2z2dA9 LEU 181 HG -0.67 -0.02 0.02 -0.04 1.64 0.94 2z2dA9 LEU 181 HD13 -1.18 0.00 -0.13 -0.04 0.93 -0.41 2z2dA9 LEU 181 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.53 2z2dA9 ALA 182 H -0.04 0.19 0.08 -0.55 8.40 8.08 2z2dA9 ALA 182 HA 0.27 0.24 0.45 -0.75 4.34 4.54 2z2dA9 ALA 182 HB3 -0.84 -0.00 -0.08 -0.04 1.41 0.45 2z2dA9 HIS 183 H 0.11 0.35 0.27 -0.55 8.41 8.60 2z2dA9 HIS 183 HA 0.24 0.12 0.56 -0.75 4.63 4.80 2z2dA9 HIS 183 HB2 0.33 0.08 0.10 -0.04 3.26 3.73 2z2dA9 HIS 183 HB3 0.45 0.01 -0.27 -0.04 3.20 3.35 2z2dA9 HIS 183 HD2 -0.22 0.00 -0.05 -0.04 6.97 6.66 2z2dA9 HIS 183 HE1 0.35 0.01 -0.17 -0.04 7.75 7.90 2z2dA9 ALA 184 H 0.13 0.33 0.18 -0.55 8.40 8.50 2z2dA9 ALA 184 HA -0.11 0.28 0.75 -0.75 4.34 4.51 2z2dA9 ALA 184 HB3 0.01 0.03 -0.33 -0.04 1.41 1.08 2z2dA9 PHE 185 H 0.20 0.26 -0.03 -0.55 8.34 8.22 2z2dA9 PHE 185 HA -0.03 0.12 0.43 -0.75 4.62 4.39 2z2dA9 PHE 185 HB2 -0.05 0.05 0.13 -0.04 3.15 3.24 2z2dA9 PHE 185 HB3 -0.02 0.04 -0.00 -0.04 3.06 3.04 2z2dA9 PHE 185 HD2 0.00 0.05 -0.13 -0.04 7.28 7.16 2z2dA9 PHE 185 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 2z2dA9 PHE 185 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.26 2z2dA9 GLY 186 H 0.17 -0.11 0.06 -0.55 8.43 8.00 2z2dA9 GLY 186 HA2 0.04 -0.04 0.34 -0.51 4.01 3.84 2z2dA9 GLY 186 HA3 0.02 0.41 0.72 -0.51 4.01 4.65 2z2dA9 PRO 187 HA 0.08 0.16 0.32 -0.51 4.44 4.49 2z2dA9 PRO 187 HB2 0.07 -0.03 0.16 -0.04 2.28 2.43 2z2dA9 PRO 187 HB3 0.05 0.07 0.06 -0.04 2.02 2.15 2z2dA9 PRO 187 HG2 0.09 -0.00 -0.03 -0.04 2.03 2.05 2z2dA9 PRO 187 HG3 -0.02 0.03 -0.01 -0.04 2.03 2.00 2z2dA9 PRO 187 HD2 0.09 -0.15 -0.43 -0.04 3.68 3.15 2z2dA9 PRO 187 HD3 0.00 0.32 -0.13 -0.04 3.65 3.80 2z2dA9 GLY 188 H 0.07 0.73 0.06 -0.55 8.43 8.74 2z2dA9 GLY 188 HA2 0.03 0.11 0.23 -0.51 4.01 3.87 2z2dA9 GLY 188 HA3 0.09 -0.00 0.33 -0.51 4.01 3.91 2z2dA9 SER 189 H 0.06 0.11 0.16 -0.55 8.46 8.25 2z2dA9 SER 189 HA 0.04 0.00 0.36 -0.75 4.49 4.14 2z2dA9 SER 189 HB2 0.11 0.23 -0.39 -0.04 3.95 3.87 2z2dA9 SER 189 HB3 0.12 -0.02 0.25 -0.04 3.93 4.23 2z2dA9 GLY 190 H -0.01 0.09 0.09 -0.55 8.43 8.05 2z2dA9 GLY 190 HA2 -0.05 0.04 0.39 -0.51 4.01 3.88 2z2dA9 GLY 190 HA3 -0.07 0.04 0.31 -0.51 4.01 3.78 2z2dA9 ILE 191 H -0.20 0.42 0.44 -0.55 8.25 8.36 2z2dA9 ILE 191 HA -0.24 0.05 0.24 -0.75 4.18 3.48 2z2dA9 ILE 191 HB -0.40 -0.00 0.18 -0.04 1.89 1.62 2z2dA9 ILE 191 HG12 -0.42 -0.03 0.06 -0.04 1.49 1.06 2z2dA9 ILE 191 HG13 -0.36 0.01 0.17 -0.04 1.21 0.98 2z2dA9 ILE 191 HG23 -1.73 0.01 -0.07 -0.04 0.93 -0.90 2z2dA9 ILE 191 HD13 -0.11 -0.02 0.02 -0.04 0.88 0.73 2z2dA9 GLY 192 H -0.14 0.13 -1.34 -0.55 8.43 6.53 2z2dA9 GLY 192 HA2 0.10 -0.12 0.02 -0.51 4.01 3.50 2z2dA9 GLY 192 HA3 0.02 -0.09 -0.03 -0.51 4.01 3.39 2z2dA9 GLY 193 H 0.05 -0.02 0.28 -0.55 8.43 8.19 2z2dA9 GLY 193 HA2 -0.01 0.03 0.31 -0.51 4.01 3.82 2z2dA9 GLY 193 HA3 -0.08 0.22 0.63 -0.51 4.01 4.27 2z2dA9 ASP 194 H -0.16 0.45 -0.31 -0.55 8.40 7.83 2z2dA9 ASP 194 HA -0.21 -0.04 0.68 -0.75 4.63 4.31 2z2dA9 ASP 194 HB2 -0.23 -0.06 0.21 -0.04 2.71 2.58 2z2dA9 ASP 194 HB3 -0.14 0.02 0.12 -0.04 2.70 2.65 2z2dA9 ALA 195 H -0.18 0.27 0.32 -0.55 8.40 8.27 2z2dA9 ALA 195 HA -0.36 0.35 1.16 -0.75 4.34 4.74 2z2dA9 ALA 195 HB3 0.11 -0.02 -0.13 -0.04 1.41 1.33 2z2dA9 HIS 196 H -0.30 0.65 0.38 -0.55 8.41 8.60 2z2dA9 HIS 196 HA 0.03 0.21 1.12 -0.75 4.63 5.24 2z2dA9 HIS 196 HB2 -0.30 -0.06 0.10 -0.04 3.26 2.96 2z2dA9 HIS 196 HB3 -0.48 0.04 0.05 -0.04 3.20 2.77 2z2dA9 HIS 196 HD2 -0.09 0.02 0.00 -0.04 6.97 6.86 2z2dA9 HIS 196 HE1 0.06 -0.05 -0.06 -0.04 7.75 7.65 2z2dA9 PHE 197 H 0.37 0.36 0.23 -0.55 8.34 8.75 2z2dA9 PHE 197 HA 0.15 0.28 1.08 -0.75 4.62 5.37 2z2dA9 PHE 197 HB2 -0.41 -0.09 0.00 -0.04 3.15 2.61 2z2dA9 PHE 197 HB3 -0.67 0.05 -0.04 -0.04 3.06 2.35 2z2dA9 PHE 197 HD2 -0.95 -0.09 -0.35 -0.04 7.28 5.85 2z2dA9 PHE 197 HE2 -0.12 -0.03 -0.18 -0.04 7.38 7.01 2z2dA9 PHE 197 HZ 0.02 0.02 -0.26 -0.04 7.32 7.06 2z2dA9 ASP 198 H 0.50 0.53 0.16 -0.55 8.40 9.05 2z2dA9 ASP 198 HA 0.25 0.41 0.91 -0.75 4.63 5.44 2z2dA9 ASP 198 HB2 0.26 -0.03 0.14 -0.04 2.71 3.04 2z2dA9 ASP 198 HB3 0.52 0.07 0.10 -0.04 2.70 3.35 2z2dA9 GLU 199 H 0.19 0.57 0.20 -0.55 8.60 9.02 2z2dA9 GLU 199 HA 0.47 0.04 0.31 -0.75 4.29 4.35 2z2dA9 GLU 199 HB2 0.17 -0.00 0.01 -0.04 2.09 2.23 2z2dA9 GLU 199 HB3 0.15 0.01 -0.04 -0.04 1.99 2.07 2z2dA9 GLU 199 HG2 0.11 0.03 -0.13 -0.04 2.34 2.30 2z2dA9 GLU 199 HG3 0.11 -0.17 -0.10 -0.04 2.34 2.14 2z2dA9 ASP 200 H 0.11 0.06 -0.15 -0.55 8.40 7.88 2z2dA9 ASP 200 HA 0.03 0.07 0.22 -0.75 4.63 4.19 2z2dA9 ASP 200 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.74 2z2dA9 ASP 200 HB3 -0.04 -0.00 0.03 -0.04 2.70 2.65 2z2dA9 GLU 201 H -0.17 0.23 -0.45 -0.55 8.60 7.66 2z2dA9 GLU 201 HA -0.84 -0.02 0.54 -0.75 4.29 3.21 2z2dA9 GLU 201 HB2 -0.85 0.28 0.10 -0.04 2.09 1.58 2z2dA9 GLU 201 HB3 -1.30 -0.12 0.08 -0.04 1.99 0.61 2z2dA9 GLU 201 HG2 -0.85 -0.03 0.15 -0.04 2.34 1.57 2z2dA9 GLU 201 HG3 -0.50 -0.07 0.14 -0.04 2.34 1.87 2z2dA9 PHE 202 H -1.35 0.04 0.08 -0.55 8.34 6.56 2z2dA9 PHE 202 HA -0.07 0.31 1.00 -0.75 4.62 5.10 2z2dA9 PHE 202 HB2 -0.08 -0.07 0.17 -0.04 3.15 3.12 2z2dA9 PHE 202 HB3 -0.06 0.10 0.06 -0.04 3.06 3.12 2z2dA9 PHE 202 HD2 -0.12 0.01 0.04 -0.04 7.28 7.16 2z2dA9 PHE 202 HE2 -0.12 0.02 0.01 -0.04 7.38 7.25 2z2dA9 PHE 202 HZ -0.10 0.05 -0.02 -0.04 7.32 7.20 2z2dA9 TRP 203 H 0.01 0.29 -0.10 -0.55 7.97 7.62 2z2dA9 TRP 203 HA 0.04 -0.05 0.47 -0.75 4.62 4.31 2z2dA9 TRP 203 HB2 -0.03 0.38 0.23 -0.04 3.23 3.77 2z2dA9 TRP 203 HB3 -0.00 -0.12 0.00 -0.04 3.23 3.06 2z2dA9 TRP 203 HD1 -0.10 0.09 -0.02 -0.04 7.22 7.16 2z2dA9 TRP 203 HE1 -0.12 0.21 -0.36 -0.04 10.20 9.89 2z2dA9 TRP 203 HE3 0.03 -0.06 -0.23 -0.04 7.59 7.29 2z2dA9 TRP 203 HZ2 -0.10 0.01 0.13 -0.04 7.44 7.44 2z2dA9 TRP 203 HZ3 -0.05 -0.05 -0.11 -0.04 7.13 6.88 2z2dA9 TRP 203 HH2 -0.37 0.00 0.04 -0.04 7.19 6.82 2z2dA9 THR 204 H 0.21 0.48 0.41 -0.55 8.28 8.83 2z2dA9 THR 204 HA 0.14 0.20 0.91 -0.75 4.39 4.89 2z2dA9 THR 204 HB 0.10 0.02 -0.04 -0.04 4.32 4.37 2z2dA9 THR 204 HG23 0.10 0.06 -0.17 -0.04 1.22 1.16 2z2dA9 THR 205 H 0.11 0.29 0.07 -0.55 8.28 8.20 2z2dA9 THR 205 HA 0.13 0.04 0.92 -0.75 4.39 4.73 2z2dA9 THR 205 HB 0.07 0.06 0.10 -0.04 4.32 4.51 2z2dA9 THR 205 HG23 0.11 -0.01 -0.15 -0.04 1.22 1.13 2z2dA9 HIS 206 H 0.08 0.15 0.07 -0.55 8.41 8.16 2z2dA9 HIS 206 HA -0.04 0.06 0.19 -0.75 4.63 4.08 2z2dA9 HIS 206 HB2 -0.02 0.09 0.32 -0.04 3.26 3.61 2z2dA9 HIS 206 HB3 0.00 -0.06 -0.18 -0.04 3.20 2.92 2z2dA9 HIS 206 HD2 -0.03 -0.00 -0.03 -0.04 6.97 6.86 2z2dA9 HIS 206 HE1 -0.01 0.08 -0.11 -0.04 7.75 7.67 2z2dA9 SER 207 H 0.11 0.07 -0.05 -0.55 8.46 8.04 2z2dA9 SER 207 HA -0.09 0.03 0.32 -0.75 4.49 4.00 2z2dA9 SER 207 HB2 -0.99 -0.01 -0.20 -0.04 3.95 2.72 2z2dA9 SER 207 HB3 -0.21 0.01 0.21 -0.04 3.93 3.90 2z2dA9 GLY 208 H 0.08 0.06 -0.06 -0.55 8.43 7.96 2z2dA9 GLY 208 HA2 0.06 0.29 0.85 -0.51 4.01 4.70 2z2dA9 GLY 208 HA3 0.08 -0.05 0.38 -0.51 4.01 3.91 2z2dA9 GLY 209 H 0.06 0.13 0.09 -0.55 8.43 8.16 2z2dA9 GLY 209 HA2 0.06 0.21 0.77 -0.51 4.01 4.54 2z2dA9 GLY 209 HA3 0.00 0.04 0.40 -0.51 4.01 3.94 2z2dA9 THR 210 H 0.09 0.24 0.22 -0.55 8.28 8.29 2z2dA9 THR 210 HA 0.14 0.01 0.62 -0.75 4.39 4.41 2z2dA9 THR 210 HB -0.16 0.02 -0.04 -0.04 4.32 4.10 2z2dA9 THR 210 HG23 -0.42 0.01 0.01 -0.04 1.22 0.79 2z2dA9 ASN 211 H 0.21 0.16 0.30 -0.55 8.53 8.65 2z2dA9 ASN 211 HA 0.22 0.31 0.92 -0.75 4.76 5.46 2z2dA9 ASN 211 HB2 0.16 -0.04 0.06 -0.04 2.88 3.02 2z2dA9 ASN 211 HB3 0.13 0.12 -0.00 -0.04 2.79 3.00 2z2dA9 ASN 211 HD21 0.19 0.27 0.28 -0.04 7.03 7.72 2z2dA9 ASN 211 HD22 0.19 -0.01 0.14 -0.04 7.74 8.03 2z2dA9 LEU 212 H 0.21 0.26 0.09 -0.55 8.37 8.39 2z2dA9 LEU 212 HA 0.23 0.13 0.20 -0.75 4.35 4.16 2z2dA9 LEU 212 HB2 0.10 0.04 -0.01 -0.04 1.64 1.73 2z2dA9 LEU 212 HB3 0.11 0.05 0.00 -0.04 1.64 1.77 2z2dA9 LEU 212 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2z2dA9 LEU 212 HD13 -0.03 0.04 -0.18 -0.04 0.93 0.71 2z2dA9 LEU 212 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 2z2dA9 PHE 213 H 0.24 0.08 -0.13 -0.55 8.34 7.98 2z2dA9 PHE 213 HA -0.14 0.15 0.35 -0.75 4.62 4.23 2z2dA9 PHE 213 HB2 -0.10 0.03 0.11 -0.04 3.15 3.15 2z2dA9 PHE 213 HB3 -0.08 -0.10 0.03 -0.04 3.06 2.87 2z2dA9 PHE 213 HD2 -0.44 -0.03 -0.23 -0.04 7.28 6.53 2z2dA9 PHE 213 HE2 -1.76 0.03 -0.09 -0.04 7.38 5.51 2z2dA9 PHE 213 HZ -0.50 0.09 -0.09 -0.04 7.32 6.78 2z2dA9 LEU 214 H 0.28 0.03 -0.31 -0.55 8.37 7.82 2z2dA9 LEU 214 HA 0.17 0.16 0.39 -0.75 4.35 4.32 2z2dA9 LEU 214 HB2 0.27 0.05 0.08 -0.04 1.64 2.01 2z2dA9 LEU 214 HB3 0.23 -0.12 0.12 -0.04 1.64 1.83 2z2dA9 LEU 214 HG 0.20 0.03 -0.20 -0.04 1.64 1.63 2z2dA9 LEU 214 HD13 0.24 0.02 -0.16 -0.04 0.93 0.99 2z2dA9 LEU 214 HD23 0.24 -0.05 0.02 -0.04 0.89 1.05 2z2dA9 THR 215 H 0.21 0.19 -0.26 -0.55 8.28 7.87 2z2dA9 THR 215 HA 0.17 0.07 0.36 -0.75 4.39 4.24 2z2dA9 THR 215 HB 0.47 0.05 -0.08 -0.04 4.32 4.72 2z2dA9 THR 215 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.01 2z2dA9 ALA 216 H 0.07 0.76 -0.09 -0.55 8.40 8.58 2z2dA9 ALA 216 HA 0.02 0.00 0.32 -0.75 4.34 3.93 2z2dA9 ALA 216 HB3 -0.27 0.02 -0.02 -0.04 1.41 1.10 2z2dA9 VAL 217 H -0.07 0.36 -0.43 -0.55 8.24 7.55 2z2dA9 VAL 217 HA 0.31 0.05 0.40 -0.75 4.13 4.13 2z2dA9 VAL 217 HB 0.15 0.13 0.19 -0.04 2.12 2.55 2z2dA9 VAL 217 HG13 0.43 0.02 -0.12 -0.04 0.97 1.26 2z2dA9 VAL 217 HG23 -0.79 -0.05 -0.01 -0.04 0.95 0.07 2z2dA9 HIS 218 H 0.31 0.44 -0.09 -0.55 8.41 8.52 2z2dA9 HIS 218 HA 0.28 0.09 0.49 -0.75 4.63 4.73 2z2dA9 HIS 218 HB2 0.21 0.06 0.10 -0.04 3.26 3.60 2z2dA9 HIS 218 HB3 0.15 -0.02 0.15 -0.04 3.20 3.45 2z2dA9 HIS 218 HD2 0.16 0.33 -0.03 -0.04 6.97 7.39 2z2dA9 HIS 218 HE1 0.33 -0.04 -0.10 -0.04 7.75 7.90 2z2dA9 GLU 219 H 0.23 0.67 -0.07 -0.55 8.60 8.89 2z2dA9 GLU 219 HA 0.07 0.02 0.29 -0.75 4.29 3.92 2z2dA9 GLU 219 HB2 0.16 0.02 0.04 -0.04 2.09 2.26 2z2dA9 GLU 219 HB3 0.18 -0.01 -0.11 -0.04 1.99 2.00 2z2dA9 GLU 219 HG2 0.30 0.13 -0.04 -0.04 2.34 2.70 2z2dA9 GLU 219 HG3 0.52 -0.12 -0.19 -0.04 2.34 2.51 2z2dA9 ILE 220 H 0.00 0.45 -0.37 -0.55 8.25 7.78 2z2dA9 ILE 220 HA -0.15 0.01 0.41 -0.75 4.18 3.70 2z2dA9 ILE 220 HB -0.14 0.14 0.10 -0.04 1.89 1.94 2z2dA9 ILE 220 HG12 -0.46 -0.07 -0.06 -0.04 1.49 0.87 2z2dA9 ILE 220 HG13 -0.26 -0.04 0.02 -0.04 1.21 0.89 2z2dA9 ILE 220 HG23 -0.73 -0.01 -0.13 -0.04 0.93 0.02 2z2dA9 ILE 220 HD13 -0.66 -0.06 -0.19 -0.04 0.88 -0.07 2z2dA9 GLY 221 H -0.26 0.38 -0.24 -0.55 8.43 7.77 2z2dA9 GLY 221 HA2 -1.17 0.02 0.36 -0.51 4.01 2.70 2z2dA9 GLY 221 HA3 -0.50 0.02 0.29 -0.51 4.01 3.31 2z2dA9 HIS 222 H -0.23 0.31 -0.44 -0.55 8.41 7.50 2z2dA9 HIS 222 HA -0.22 0.13 0.39 -0.75 4.63 4.18 2z2dA9 HIS 222 HB2 -0.22 0.05 0.09 -0.04 3.26 3.14 2z2dA9 HIS 222 HB3 -0.09 0.03 -0.12 -0.04 3.20 2.97 2z2dA9 HIS 222 HD2 -0.05 -0.12 -0.05 -0.04 6.97 6.71 2z2dA9 HIS 222 HE1 -0.13 -0.12 0.01 -0.04 7.75 7.47 2z2dA9 SER 223 H -0.04 0.23 -0.23 -0.55 8.46 7.87 2z2dA9 SER 223 HA 0.01 -0.03 0.48 -0.75 4.49 4.20 2z2dA9 SER 223 HB2 0.02 0.08 0.13 -0.04 3.95 4.13 2z2dA9 SER 223 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 2z2dA9 LEU 224 H -0.15 0.53 -0.10 -0.55 8.37 8.11 2z2dA9 LEU 224 HA -0.12 -0.06 0.26 -0.75 4.35 3.69 2z2dA9 LEU 224 HB2 -0.22 0.22 0.08 -0.04 1.64 1.68 2z2dA9 LEU 224 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.51 2z2dA9 LEU 224 HG -0.80 -0.02 -0.17 -0.04 1.64 0.61 2z2dA9 LEU 224 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 2z2dA9 LEU 224 HD23 0.11 -0.05 -0.02 -0.04 0.89 0.89 2z2dA9 GLY 225 H -0.00 0.37 -0.81 -0.55 8.43 7.44 2z2dA9 GLY 225 HA2 0.11 0.02 0.22 -0.51 4.01 3.85 2z2dA9 GLY 225 HA3 0.33 -0.10 0.66 -0.51 4.01 4.38 2z2dA9 LEU 226 H 0.12 0.07 0.09 -0.55 8.37 8.11 2z2dA9 LEU 226 HA 0.03 -0.02 0.38 -0.75 4.35 3.98 2z2dA9 LEU 226 HB2 0.01 -0.15 0.07 -0.04 1.64 1.53 2z2dA9 LEU 226 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 2z2dA9 LEU 226 HG 0.01 0.04 -0.45 -0.04 1.64 1.19 2z2dA9 LEU 226 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2z2dA9 LEU 226 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 2z2dA9 GLY 227 H -0.01 -0.02 0.05 -0.55 8.43 7.91 2z2dA9 GLY 227 HA2 -0.22 0.21 0.41 -0.51 4.01 3.90 2z2dA9 GLY 227 HA3 -0.14 -0.19 0.38 -0.51 4.01 3.55 2z2dA9 HIS 228 H 0.03 -0.03 -0.03 -0.55 8.41 7.84 2z2dA9 HIS 228 HA 0.07 0.31 0.79 -0.75 4.63 5.05 2z2dA9 HIS 228 HB2 0.16 -0.34 -0.14 -0.04 3.26 2.90 2z2dA9 HIS 228 HB3 0.14 -0.01 -0.43 -0.04 3.20 2.86 2z2dA9 HIS 228 HD2 -0.08 0.13 -0.10 -0.04 6.97 6.87 2z2dA9 HIS 228 HE1 0.19 -0.01 0.02 -0.04 7.75 7.90 2z2dA9 SER 229 H 0.31 0.06 0.16 -0.55 8.46 8.44 2z2dA9 SER 229 HA 0.11 0.17 0.49 -0.75 4.49 4.52 2z2dA9 SER 229 HB2 0.08 0.08 0.11 -0.04 3.95 4.18 2z2dA9 SER 229 HB3 0.13 0.07 -0.43 -0.04 3.93 3.66 2z2dA9 SER 230 H 0.18 0.06 0.23 -0.55 8.46 8.39 2z2dA9 SER 230 HA 0.10 0.01 0.34 -0.75 4.49 4.18 2z2dA9 SER 230 HB2 0.11 -0.02 -0.19 -0.04 3.95 3.81 2z2dA9 SER 230 HB3 0.08 0.11 0.39 -0.04 3.93 4.46 2z2dA9 ASP 231 H 0.16 -0.02 -0.03 -0.55 8.40 7.96 2z2dA9 ASP 231 HA 0.09 0.34 0.81 -0.75 4.63 5.11 2z2dA9 ASP 231 HB2 0.02 -0.11 -0.06 -0.04 2.71 2.52 2z2dA9 ASP 231 HB3 0.00 0.01 -0.04 -0.04 2.70 2.62 2z2dA9 PRO 232 HA -0.26 0.09 0.18 -0.51 4.44 3.94 2z2dA9 PRO 232 HB2 -0.09 0.01 -0.01 -0.04 2.28 2.15 2z2dA9 PRO 232 HB3 -0.03 0.07 0.02 -0.04 2.02 2.03 2z2dA9 PRO 232 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2z2dA9 PRO 232 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 2z2dA9 PRO 232 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 2z2dA9 PRO 232 HD3 0.09 0.23 0.27 -0.04 3.65 4.20 2z2dA9 LYS 233 H -0.14 0.06 -0.22 -0.55 8.42 7.57 2z2dA9 LYS 233 HA -0.20 0.11 0.49 -0.75 4.32 3.97 2z2dA9 LYS 233 HB2 -0.10 -0.00 -0.10 -0.04 1.87 1.63 2z2dA9 LYS 233 HB3 -0.09 0.02 0.04 -0.04 1.79 1.72 2z2dA9 LYS 233 HG2 -0.05 0.04 -0.03 -0.04 1.46 1.37 2z2dA9 LYS 233 HG3 -0.07 -0.17 -0.12 -0.04 1.46 1.06 2z2dA9 LYS 233 HD2 -0.05 -0.02 -0.22 -0.04 1.69 1.36 2z2dA9 LYS 233 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 2z2dA9 LYS 233 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 2z2dA9 LYS 233 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.83 2z2dA9 ALA 234 H -0.18 0.24 -0.33 -0.55 8.40 7.59 2z2dA9 ALA 234 HA -0.05 -0.03 0.58 -0.75 4.34 4.08 2z2dA9 ALA 234 HB3 0.09 -0.01 0.06 -0.04 1.41 1.50 2z2dA9 VAL 235 H -0.05 0.11 0.24 -0.55 8.24 7.99 2z2dA9 VAL 235 HA -0.06 0.18 0.31 -0.75 4.13 3.80 2z2dA9 VAL 235 HB -0.24 0.07 0.12 -0.04 2.12 2.03 2z2dA9 VAL 235 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.67 2z2dA9 VAL 235 HG23 -0.55 -0.05 -0.03 -0.04 0.95 0.28 2z2dA9 MET 236 H 0.21 -0.11 -0.66 -0.55 8.47 7.37 2z2dA9 MET 236 HA 0.43 0.22 0.76 -0.75 4.52 5.18 2z2dA9 MET 236 HB2 0.49 0.01 -0.18 -0.04 2.15 2.43 2z2dA9 MET 236 HB3 0.36 -0.07 -0.08 -0.04 2.03 2.20 2z2dA9 MET 236 HG2 0.42 -0.03 0.10 -0.04 2.63 3.08 2z2dA9 MET 236 HG3 0.36 0.05 0.04 -0.04 2.56 2.97 2z2dA9 MET 236 HE3 -0.57 0.09 -0.31 -0.04 2.10 1.27 2z2dA9 PHE 237 H 0.44 0.33 -0.26 -0.55 8.34 8.30 2z2dA9 PHE 237 HA -0.09 -0.25 0.38 -0.75 4.62 3.91 2z2dA9 PHE 237 HB2 -0.04 -0.19 0.01 -0.04 3.15 2.89 2z2dA9 PHE 237 HB3 0.01 0.07 0.17 -0.04 3.06 3.27 2z2dA9 PHE 237 HD2 0.00 -0.17 -0.36 -0.04 7.28 6.71 2z2dA9 PHE 237 HE2 -0.01 -0.11 -0.12 -0.04 7.38 7.11 2z2dA9 PHE 237 HZ -0.05 -0.13 -0.28 -0.04 7.32 6.83 2z2dA9 PRO 238 HA -0.40 0.12 0.38 -0.51 4.44 4.04 2z2dA9 PRO 238 HB2 -0.19 -0.04 -0.03 -0.04 2.28 1.98 2z2dA9 PRO 238 HB3 -0.10 0.05 0.04 -0.04 2.02 1.96 2z2dA9 PRO 238 HG2 -0.04 0.04 0.10 -0.04 2.03 2.09 2z2dA9 PRO 238 HG3 -0.17 0.09 0.11 -0.04 2.03 2.02 2z2dA9 PRO 238 HD2 -0.07 -0.04 0.25 -0.04 3.68 3.78 2z2dA9 PRO 238 HD3 -0.53 -0.00 0.25 -0.04 3.65 3.33 2z2dA9 THR 239 H -0.60 0.01 -0.21 -0.55 8.28 6.93 2z2dA9 THR 239 HA -0.34 -0.03 0.47 -0.75 4.39 3.73 2z2dA9 THR 239 HB -0.73 0.05 -0.18 -0.04 4.32 3.43 2z2dA9 THR 239 HG23 -0.13 -0.00 0.01 -0.04 1.22 1.06 2z2dA9 TYR 240 H -0.17 0.07 0.19 -0.55 8.29 7.83 2z2dA9 TYR 240 HA -0.17 0.22 0.83 -0.75 4.56 4.70 2z2dA9 TYR 240 HB2 -0.16 0.06 0.04 -0.04 3.06 2.96 2z2dA9 TYR 240 HB3 -0.17 -0.07 0.15 -0.04 2.98 2.85 2z2dA9 TYR 240 HD2 -0.04 -0.03 -0.11 -0.04 7.15 6.93 2z2dA9 TYR 240 HE2 0.05 -0.04 -0.21 -0.04 6.85 6.60 2z2dA9 LYS 241 H 0.14 0.22 -0.02 -0.55 8.42 8.21 2z2dA9 LYS 241 HA -0.77 0.04 0.49 -0.75 4.32 3.33 2z2dA9 LYS 241 HB2 -0.17 0.11 -0.21 -0.04 1.87 1.56 2z2dA9 LYS 241 HB3 0.04 0.04 -0.11 -0.04 1.79 1.71 2z2dA9 LYS 241 HG2 -0.56 -0.00 -0.06 -0.04 1.46 0.79 2z2dA9 LYS 241 HG3 -0.20 0.00 -0.07 -0.04 1.46 1.15 2z2dA9 LYS 241 HD2 -0.05 -0.05 -0.18 -0.04 1.69 1.36 2z2dA9 LYS 241 HD3 -0.22 0.18 -0.77 -0.04 1.68 0.83 2z2dA9 LYS 241 HE2 -0.17 -0.00 -0.06 -0.04 2.99 2.71 2z2dA9 LYS 241 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.78 2z2dA9 TYR 242 H -0.39 0.13 0.02 -0.55 8.29 7.49 2z2dA9 TYR 242 HA 0.23 -0.09 0.43 -0.75 4.56 4.38 2z2dA9 TYR 242 HB2 0.10 0.09 0.04 -0.04 3.06 3.25 2z2dA9 TYR 242 HB3 0.21 -0.07 -0.04 -0.04 2.98 3.04 2z2dA9 TYR 242 HD2 -0.03 0.01 0.02 -0.04 7.15 7.10 2z2dA9 TYR 242 HE2 -0.06 0.04 0.01 -0.04 6.85 6.79 2z2dA9 VAL 243 H 0.19 0.02 0.35 -0.55 8.24 8.25 2z2dA9 VAL 243 HA 0.06 0.29 0.91 -0.75 4.13 4.64 2z2dA9 VAL 243 HB 0.05 0.21 -0.03 -0.04 2.12 2.30 2z2dA9 VAL 243 HG13 0.19 0.02 0.05 -0.04 0.97 1.19 2z2dA9 VAL 243 HG23 0.06 -0.02 0.04 -0.04 0.95 0.99 2z2dA9 ASP 244 H 0.15 0.15 0.20 -0.55 8.40 8.36 2z2dA9 ASP 244 HA 0.07 0.00 0.32 -0.75 4.63 4.27 2z2dA9 ASP 244 HB2 0.02 -0.06 0.06 -0.04 2.71 2.68 2z2dA9 ASP 244 HB3 0.08 0.19 -0.21 -0.04 2.70 2.71 2z2dA9 ILE 245 H 0.06 0.00 -0.70 -0.55 8.25 7.07 2z2dA9 ILE 245 HA 0.03 -0.02 0.26 -0.75 4.18 3.70 2z2dA9 ILE 245 HB -0.30 0.24 0.43 -0.04 1.89 2.22 2z2dA9 ILE 245 HG12 -0.76 -0.01 -0.09 -0.04 1.49 0.59 2z2dA9 ILE 245 HG13 -0.12 -0.25 -0.55 -0.04 1.21 0.25 2z2dA9 ILE 245 HG23 -0.95 0.03 0.09 -0.04 0.93 0.06 2z2dA9 ILE 245 HD13 -0.25 0.01 -0.04 -0.04 0.88 0.56 2z2dA9 ASN 246 H -0.00 0.27 -0.29 -0.55 8.53 7.96 2z2dA9 ASN 246 HA -0.02 0.10 -0.09 -0.75 4.76 3.99 2z2dA9 ASN 246 HB2 0.01 0.15 0.14 -0.04 2.88 3.14 2z2dA9 ASN 246 HB3 0.00 0.00 -0.08 -0.04 2.79 2.67 2z2dA9 ASN 246 HD21 0.01 0.00 -0.01 -0.04 7.03 6.98 2z2dA9 ASN 246 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 2z2dA9 THR 247 H 0.04 0.04 -0.14 -0.55 8.28 7.67 2z2dA9 THR 247 HA -0.01 0.25 0.87 -0.75 4.39 4.76 2z2dA9 THR 247 HB -0.03 0.02 0.07 -0.04 4.32 4.34 2z2dA9 THR 247 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 2z2dA9 PHE 248 H 0.14 -0.17 -0.40 -0.55 8.34 7.36 2z2dA9 PHE 248 HA 0.01 0.03 0.35 -0.75 4.62 4.25 2z2dA9 PHE 248 HB2 0.04 -0.16 0.08 -0.04 3.15 3.07 2z2dA9 PHE 248 HB3 -0.10 0.14 0.12 -0.04 3.06 3.18 2z2dA9 PHE 248 HD2 0.09 0.02 0.01 -0.04 7.28 7.36 2z2dA9 PHE 248 HE2 0.15 0.06 -0.07 -0.04 7.38 7.49 2z2dA9 PHE 248 HZ -0.19 0.04 -0.10 -0.04 7.32 7.03 2z2dA9 ARG 249 H -0.27 0.18 0.33 -0.55 8.46 8.15 2z2dA9 ARG 249 HA -0.31 0.15 0.92 -0.75 4.34 4.35 2z2dA9 ARG 249 HB2 -0.11 0.14 -0.06 -0.04 1.90 1.83 2z2dA9 ARG 249 HB3 -0.14 -0.04 0.06 -0.04 1.80 1.63 2z2dA9 ARG 249 HG2 -0.13 -0.08 0.08 -0.04 1.67 1.50 2z2dA9 ARG 249 HG3 -0.08 -0.01 -0.01 -0.04 1.67 1.53 2z2dA9 ARG 249 HD2 -0.08 -0.04 -0.12 -0.04 3.22 2.94 2z2dA9 ARG 249 HD3 -0.13 -0.06 -0.53 -0.04 3.22 2.46 2z2dA9 LEU 250 H -0.24 0.22 0.13 -0.55 8.37 7.93 2z2dA9 LEU 250 HA -0.21 0.06 0.82 -0.75 4.35 4.27 2z2dA9 LEU 250 HB2 -0.14 0.03 0.00 -0.04 1.64 1.50 2z2dA9 LEU 250 HB3 -0.31 0.03 -0.06 -0.04 1.64 1.26 2z2dA9 LEU 250 HG -0.19 0.10 -0.03 -0.04 1.64 1.49 2z2dA9 LEU 250 HD13 -0.30 0.00 -0.06 -0.04 0.93 0.53 2z2dA9 LEU 250 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.78 2z2dA9 SER 251 H -0.07 0.10 0.21 -0.55 8.46 8.14 2z2dA9 SER 251 HA -0.05 0.19 0.86 -0.75 4.49 4.74 2z2dA9 SER 251 HB2 -0.04 0.11 0.11 -0.04 3.95 4.10 2z2dA9 SER 251 HB3 -0.04 0.06 0.15 -0.04 3.93 4.06 2z2dA9 ALA 252 H -0.02 0.22 0.19 -0.55 8.40 8.24 2z2dA9 ALA 252 HA 0.00 0.17 0.33 -0.75 4.34 4.09 2z2dA9 ALA 252 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 2z2dA9 ASP 253 H 0.00 0.06 -0.13 -0.55 8.40 7.79 2z2dA9 ASP 253 HA 0.02 0.16 0.49 -0.75 4.63 4.54 2z2dA9 ASP 253 HB2 0.00 -0.04 0.08 -0.04 2.71 2.72 2z2dA9 ASP 253 HB3 0.01 0.04 -0.09 -0.04 2.70 2.63 2z2dA9 ASP 254 H 0.02 -0.02 -0.41 -0.55 8.40 7.43 2z2dA9 ASP 254 HA 0.06 0.12 0.41 -0.75 4.63 4.46 2z2dA9 ASP 254 HB2 0.02 -0.12 0.14 -0.04 2.71 2.70 2z2dA9 ASP 254 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 2z2dA9 ILE 255 H 0.05 0.53 -0.04 -0.55 8.25 8.24 2z2dA9 ILE 255 HA 0.23 0.08 0.42 -0.75 4.18 4.15 2z2dA9 ILE 255 HB 0.11 0.12 0.02 -0.04 1.89 2.10 2z2dA9 ILE 255 HG12 0.02 0.07 0.07 -0.04 1.49 1.60 2z2dA9 ILE 255 HG13 0.05 0.15 0.04 -0.04 1.21 1.41 2z2dA9 ILE 255 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2z2dA9 ILE 255 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 2z2dA9 ARG 256 H 0.05 0.28 -0.34 -0.55 8.46 7.90 2z2dA9 ARG 256 HA 0.06 0.15 0.46 -0.75 4.34 4.25 2z2dA9 ARG 256 HB2 0.03 -0.05 0.19 -0.04 1.90 2.03 2z2dA9 ARG 256 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.73 2z2dA9 ARG 256 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 2z2dA9 ARG 256 HG3 0.04 0.02 0.09 -0.04 1.67 1.78 2z2dA9 ARG 256 HD2 0.02 -0.13 -0.15 -0.04 3.22 2.92 2z2dA9 ARG 256 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 2z2dA9 GLY 257 H 0.05 0.46 -0.28 -0.55 8.43 8.11 2z2dA9 GLY 257 HA2 0.00 0.02 0.42 -0.51 4.01 3.94 2z2dA9 GLY 257 HA3 0.02 0.05 0.33 -0.51 4.01 3.90 2z2dA9 ILE 258 H 0.07 0.40 -0.14 -0.55 8.25 8.03 2z2dA9 ILE 258 HA -0.05 0.00 0.40 -0.75 4.18 3.78 2z2dA9 ILE 258 HB 0.09 0.03 0.01 -0.04 1.89 1.98 2z2dA9 ILE 258 HG12 0.23 0.20 0.14 -0.04 1.49 2.01 2z2dA9 ILE 258 HG13 0.25 0.05 -0.33 -0.04 1.21 1.13 2z2dA9 ILE 258 HG23 0.15 -0.02 0.05 -0.04 0.93 1.07 2z2dA9 ILE 258 HD13 0.40 -0.02 -0.03 -0.04 0.88 1.19 2z2dA9 GLN 259 H 0.09 0.38 -0.20 -0.55 8.47 8.19 2z2dA9 GLN 259 HA 0.15 0.05 0.45 -0.75 4.36 4.26 2z2dA9 GLN 259 HB2 0.13 -0.12 0.19 -0.04 2.15 2.31 2z2dA9 GLN 259 HB3 0.19 0.05 0.21 -0.04 2.02 2.44 2z2dA9 GLN 259 HG2 0.12 0.12 0.11 -0.04 2.40 2.70 2z2dA9 GLN 259 HG3 0.07 -0.11 0.23 -0.04 2.39 2.53 2z2dA9 GLN 259 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 2z2dA9 GLN 259 HE22 0.05 -0.12 -0.02 -0.04 7.69 7.56 2z2dA9 SER 260 H -0.03 0.27 -0.52 -0.55 8.46 7.64 2z2dA9 SER 260 HA -0.01 0.11 0.24 -0.75 4.49 4.07 2z2dA9 SER 260 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 2z2dA9 SER 260 HB3 -0.03 0.08 0.21 -0.04 3.93 4.15 2z2dA9 LEU 261 H -0.26 0.30 -0.43 -0.55 8.37 7.44 2z2dA9 LEU 261 HA -0.14 -0.04 0.52 -0.75 4.35 3.94 2z2dA9 LEU 261 HB2 -0.70 0.31 0.19 -0.04 1.64 1.40 2z2dA9 LEU 261 HB3 -0.55 -0.02 -0.03 -0.04 1.64 1.00 2z2dA9 LEU 261 HG -0.11 -0.05 0.06 -0.04 1.64 1.49 2z2dA9 LEU 261 HD13 -0.11 0.03 0.05 -0.04 0.93 0.85 2z2dA9 LEU 261 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.78 2z2dA9 TYR 262 H -0.94 0.28 -0.15 -0.55 8.29 6.93 2z2dA9 TYR 262 HA 0.04 0.07 0.80 -0.75 4.56 4.72 2z2dA9 TYR 262 HB2 0.06 -0.02 0.14 -0.04 3.06 3.21 2z2dA9 TYR 262 HB3 0.06 -0.06 0.08 -0.04 2.98 3.02 2z2dA9 TYR 262 HD2 0.05 -0.05 0.07 -0.04 7.15 7.19 2z2dA9 TYR 262 HE2 0.04 -0.12 -0.00 -0.04 6.85 6.72 2z2dA9 GLY 263 H 0.04 0.35 -0.40 -0.55 8.43 7.88 2z2dA9 GLY 263 HA2 0.06 -0.05 0.19 -0.51 4.01 3.70 2z2dA9 GLY 263 HA3 0.10 0.18 0.69 -0.51 4.01 4.47