============================================================================= 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 11.154 0.097 1.198 -99.200 -91.000 TRP6 4 1.020 10.634 2.144 0.080 -99.200 -91.000 HIS 7 0.900 22.739 0.494 -5.423 -99.200 -91.000 TYR 8 0.840 17.531 -3.376 -9.650 -99.200 -91.000 TYR 11 0.840 17.364 0.770 -21.017 -99.200 -91.000 TYR 16 0.840 16.790 -2.259 -30.807 -99.200 -91.000 TYR 27 0.840 28.299 4.820 -28.255 -99.200 -91.000 PHE 33 1.000 20.998 2.848 -18.384 -99.200 -91.000 TRP 36 1.040 22.126 10.180 -15.529 -99.200 -91.000 TRP6 36 1.020 22.339 11.953 -13.977 -99.200 -91.000 PHE 44 1.000 22.002 4.175 -13.290 -99.200 -91.000 PHE 58 1.000 13.286 5.250 -29.608 -99.200 -91.000 HIS 63 0.900 2.327 10.206 -23.983 -99.200 -91.000 PHE 66 1.000 -0.461 22.885 -24.179 -99.200 -91.000 HIS 67 0.900 -5.654 18.186 -28.072 -99.200 -91.000 PHE 69 1.000 6.172 16.881 -27.358 -99.200 -91.000 HIS 78 0.900 7.137 12.685 -21.650 -99.200 -91.000 PHE 80 1.000 4.549 8.795 -15.555 -99.200 -91.000 HIS 91 0.900 6.479 11.618 -26.582 -99.200 -91.000 PHE 92 1.000 13.677 9.559 -25.444 -99.200 -91.000 PHE 97 1.000 16.109 14.341 -40.819 -99.200 -91.000 TRP 98 1.040 14.805 12.107 -33.043 -99.200 -91.000 TRP6 98 1.020 15.216 12.335 -30.731 -99.200 -91.000 HIS 101 0.900 29.105 8.313 -35.788 -99.200 -91.000 PHE 108 1.000 25.240 10.919 -23.750 -99.200 -91.000 HIS 113 0.900 16.533 16.550 -19.257 -99.200 -91.000 HIS 117 0.900 13.300 14.964 -15.427 -99.200 -91.000 HIS 123 0.900 16.346 18.541 -13.749 -99.200 -91.000 PHE 132 1.000 19.148 24.513 -16.178 -99.200 -91.000 TYR 135 0.840 15.879 21.432 -28.057 -99.200 -91.000 TYR 137 0.840 20.834 22.982 -32.362 -99.200 -91.000 PHE 143 1.000 28.835 15.197 -22.575 -99.200 -91.000 TYR 157 0.840 21.961 9.844 -3.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z2dA12 GLY 106 HA2 -0.02 -0.07 0.12 -0.51 4.01 3.53 2z2dA12 GLY 106 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.64 2z2dA12 PRO 107 HA -0.05 -0.01 0.33 -0.51 4.44 4.19 2z2dA12 PRO 107 HB2 0.04 0.01 0.10 -0.04 2.28 2.39 2z2dA12 PRO 107 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2z2dA12 PRO 107 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 2z2dA12 PRO 107 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2z2dA12 PRO 107 HD2 0.00 0.11 0.15 -0.04 3.68 3.91 2z2dA12 PRO 107 HD3 -0.00 0.08 0.15 -0.04 3.65 3.83 2z2dA12 VAL 108 H -0.14 0.15 0.23 -0.55 8.24 7.93 2z2dA12 VAL 108 HA 0.02 0.14 0.91 -0.75 4.13 4.45 2z2dA12 VAL 108 HB -0.02 -0.03 -0.02 -0.04 2.12 2.01 2z2dA12 VAL 108 HG13 -0.03 0.06 -0.12 -0.04 0.97 0.84 2z2dA12 VAL 108 HG23 -0.16 -0.03 0.04 -0.04 0.95 0.76 2z2dA12 TRP 109 H 0.19 0.26 0.06 -0.55 7.97 7.94 2z2dA12 TRP 109 HA 0.03 0.13 0.91 -0.75 4.62 4.94 2z2dA12 TRP 109 HB2 0.02 -0.03 -0.14 -0.04 3.23 3.04 2z2dA12 TRP 109 HB3 0.02 -0.01 -0.03 -0.04 3.23 3.18 2z2dA12 TRP 109 HD1 0.01 -0.04 -0.10 -0.04 7.22 7.06 2z2dA12 TRP 109 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.13 2z2dA12 TRP 109 HE3 0.02 -0.01 0.17 -0.04 7.59 7.73 2z2dA12 TRP 109 HZ2 0.01 -0.04 0.02 -0.04 7.44 7.40 2z2dA12 TRP 109 HZ3 0.02 0.07 0.10 -0.04 7.13 7.27 2z2dA12 TRP 109 HH2 0.02 -0.02 0.04 -0.04 7.19 7.18 2z2dA12 ARG 110 H 0.52 0.23 0.18 -0.55 8.46 8.83 2z2dA12 ARG 110 HA 0.25 0.12 0.96 -0.75 4.34 4.91 2z2dA12 ARG 110 HB2 0.14 0.07 -0.01 -0.04 1.90 2.07 2z2dA12 ARG 110 HB3 0.18 0.11 0.13 -0.04 1.80 2.18 2z2dA12 ARG 110 HG2 0.17 -0.01 -0.26 -0.04 1.67 1.54 2z2dA12 ARG 110 HG3 0.12 -0.03 -0.05 -0.04 1.67 1.66 2z2dA12 ARG 110 HD2 0.05 0.03 -0.02 -0.04 3.22 3.24 2z2dA12 ARG 110 HD3 0.10 0.02 -0.03 -0.04 3.22 3.27 2z2dA12 LYS 111 H 0.16 -0.00 0.11 -0.55 8.42 8.13 2z2dA12 LYS 111 HA 0.05 0.21 0.54 -0.75 4.32 4.37 2z2dA12 LYS 111 HB2 -0.02 0.13 -0.22 -0.04 1.87 1.72 2z2dA12 LYS 111 HB3 0.00 -0.16 0.01 -0.04 1.79 1.60 2z2dA12 LYS 111 HG2 -0.10 -0.04 -0.03 -0.04 1.46 1.24 2z2dA12 LYS 111 HG3 -0.10 0.05 -0.16 -0.04 1.46 1.22 2z2dA12 LYS 111 HD2 -0.09 -0.01 0.07 -0.04 1.69 1.62 2z2dA12 LYS 111 HD3 -0.08 -0.03 0.03 -0.04 1.68 1.56 2z2dA12 LYS 111 HE2 -0.04 0.06 0.12 -0.04 2.99 3.10 2z2dA12 LYS 111 HE3 0.05 0.06 0.17 -0.04 2.99 3.22 2z2dA12 HIS 112 H 0.14 0.14 0.13 -0.55 8.41 8.28 2z2dA12 HIS 112 HA -0.07 0.20 0.59 -0.75 4.63 4.60 2z2dA12 HIS 112 HB2 -0.07 0.05 0.05 -0.04 3.26 3.25 2z2dA12 HIS 112 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.21 2z2dA12 HIS 112 HD2 -0.04 0.01 -0.34 -0.04 6.97 6.56 2z2dA12 HIS 112 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 2z2dA12 TYR 113 H 0.16 -0.17 -0.40 -0.55 8.29 7.33 2z2dA12 TYR 113 HA -0.12 0.31 1.03 -0.75 4.56 5.02 2z2dA12 TYR 113 HB2 0.11 0.01 0.00 -0.04 3.06 3.14 2z2dA12 TYR 113 HB3 0.08 -0.12 0.17 -0.04 2.98 3.07 2z2dA12 TYR 113 HD2 0.02 0.02 -0.06 -0.04 7.15 7.09 2z2dA12 TYR 113 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 2z2dA12 ILE 114 H -0.05 0.85 0.21 -0.55 8.25 8.71 2z2dA12 ILE 114 HA -0.21 0.11 0.93 -0.75 4.18 4.26 2z2dA12 ILE 114 HB 0.18 -0.08 -0.06 -0.04 1.89 1.89 2z2dA12 ILE 114 HG12 0.02 -0.09 -0.44 -0.04 1.49 0.95 2z2dA12 ILE 114 HG13 0.36 0.13 -0.18 -0.04 1.21 1.48 2z2dA12 ILE 114 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.82 2z2dA12 ILE 114 HD13 0.05 0.04 -0.07 -0.04 0.88 0.86 2z2dA12 THR 115 H -0.22 0.15 0.21 -0.55 8.28 7.87 2z2dA12 THR 115 HA -0.11 0.34 1.09 -0.75 4.39 4.95 2z2dA12 THR 115 HB -0.07 -0.27 0.06 -0.04 4.32 3.99 2z2dA12 THR 115 HG23 -0.02 0.00 0.01 -0.04 1.22 1.17 2z2dA12 TYR 116 H 0.02 0.53 0.42 -0.55 8.29 8.71 2z2dA12 TYR 116 HA 0.02 0.26 0.73 -0.75 4.56 4.82 2z2dA12 TYR 116 HB2 0.19 0.12 0.02 -0.04 3.06 3.36 2z2dA12 TYR 116 HB3 0.16 -0.03 -0.26 -0.04 2.98 2.82 2z2dA12 TYR 116 HD2 0.05 0.08 -0.11 -0.04 7.15 7.13 2z2dA12 TYR 116 HE2 0.17 -0.04 -0.19 -0.04 6.85 6.75 2z2dA12 ARG 117 H 0.03 0.60 0.20 -0.55 8.46 8.74 2z2dA12 ARG 117 HA -0.68 0.05 0.73 -0.75 4.34 3.69 2z2dA12 ARG 117 HB2 -0.19 0.22 0.06 -0.04 1.90 1.96 2z2dA12 ARG 117 HB3 -0.11 -0.09 -0.13 -0.04 1.80 1.43 2z2dA12 ARG 117 HG2 -0.08 -0.11 -0.27 -0.04 1.67 1.18 2z2dA12 ARG 117 HG3 -0.13 0.07 -0.16 -0.04 1.67 1.42 2z2dA12 ARG 117 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.11 2z2dA12 ARG 117 HD3 -0.09 0.05 -0.13 -0.04 3.22 3.01 2z2dA12 ILE 118 H -0.26 0.16 0.12 -0.55 8.25 7.72 2z2dA12 ILE 118 HA 0.16 0.05 0.70 -0.75 4.18 4.34 2z2dA12 ILE 118 HB 0.21 0.02 0.10 -0.04 1.89 2.18 2z2dA12 ILE 118 HG12 0.31 -0.09 0.01 -0.04 1.49 1.68 2z2dA12 ILE 118 HG13 0.29 0.05 0.03 -0.04 1.21 1.54 2z2dA12 ILE 118 HG23 0.24 -0.06 -0.22 -0.04 0.93 0.85 2z2dA12 ILE 118 HD13 0.30 -0.00 -0.10 -0.04 0.88 1.04 2z2dA12 ASN 119 H 0.01 0.76 0.40 -0.55 8.53 9.16 2z2dA12 ASN 119 HA -0.01 0.07 0.18 -0.75 4.76 4.24 2z2dA12 ASN 119 HB2 -0.02 0.04 0.13 -0.04 2.88 2.99 2z2dA12 ASN 119 HB3 0.08 -0.14 0.36 -0.04 2.79 3.04 2z2dA12 ASN 119 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2z2dA12 ASN 119 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2z2dA12 ASN 120 H 0.15 -0.09 0.07 -0.55 8.53 8.11 2z2dA12 ASN 120 HA -0.29 0.04 0.20 -0.75 4.76 3.95 2z2dA12 ASN 120 HB2 -0.03 -0.01 -0.30 -0.04 2.88 2.49 2z2dA12 ASN 120 HB3 -0.09 -0.05 0.16 -0.04 2.79 2.77 2z2dA12 ASN 120 HD21 -0.29 -0.08 0.07 -0.04 7.03 6.69 2z2dA12 ASN 120 HD22 -0.17 -0.01 0.06 -0.04 7.74 7.58 2z2dA12 TYR 121 H 0.38 -0.05 0.07 -0.55 8.29 8.13 2z2dA12 TYR 121 HA -0.01 -0.05 0.29 -0.75 4.56 4.03 2z2dA12 TYR 121 HB2 -0.05 0.29 0.24 -0.04 3.06 3.50 2z2dA12 TYR 121 HB3 -0.10 -0.11 0.20 -0.04 2.98 2.92 2z2dA12 TYR 121 HD2 0.03 -0.02 -0.03 -0.04 7.15 7.09 2z2dA12 TYR 121 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 2z2dA12 THR 122 H -0.19 0.23 0.13 -0.55 8.28 7.90 2z2dA12 THR 122 HA -0.18 0.24 0.69 -0.75 4.39 4.39 2z2dA12 THR 122 HB -1.36 -0.10 -0.17 -0.04 4.32 2.65 2z2dA12 THR 122 HG23 -0.39 0.03 -0.13 -0.04 1.22 0.69 2z2dA12 PRO 123 HA -0.05 0.13 0.50 -0.51 4.44 4.51 2z2dA12 PRO 123 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.26 2z2dA12 PRO 123 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 2z2dA12 PRO 123 HG2 -0.03 -0.07 0.11 -0.04 2.03 2.00 2z2dA12 PRO 123 HG3 -0.01 0.09 0.07 -0.04 2.03 2.15 2z2dA12 PRO 123 HD2 -0.12 0.05 0.22 -0.04 3.68 3.78 2z2dA12 PRO 123 HD3 -0.05 0.20 0.15 -0.04 3.65 3.91 2z2dA12 ASP 124 H -0.09 0.09 -0.00 -0.55 8.40 7.85 2z2dA12 ASP 124 HA -0.05 0.13 0.34 -0.75 4.63 4.29 2z2dA12 ASP 124 HB2 -0.08 -0.09 0.12 -0.04 2.71 2.62 2z2dA12 ASP 124 HB3 -0.03 0.07 0.07 -0.04 2.70 2.78 2z2dA12 MET 125 H -0.26 0.05 -0.02 -0.55 8.47 7.69 2z2dA12 MET 125 HA -0.18 0.01 0.29 -0.75 4.52 3.88 2z2dA12 MET 125 HB2 -0.53 0.02 0.04 -0.04 2.15 1.64 2z2dA12 MET 125 HB3 -0.50 -0.02 -0.15 -0.04 2.03 1.31 2z2dA12 MET 125 HG2 -0.22 -0.03 -0.05 -0.04 2.63 2.29 2z2dA12 MET 125 HG3 -0.21 0.03 -0.06 -0.04 2.56 2.27 2z2dA12 MET 125 HE3 -1.34 0.03 -0.10 -0.04 2.10 0.64 2z2dA12 ASN 126 H -0.15 0.08 0.16 -0.55 8.53 8.08 2z2dA12 ASN 126 HA -0.13 0.25 0.37 -0.75 4.76 4.50 2z2dA12 ASN 126 HB2 -0.12 -0.09 0.14 -0.04 2.88 2.77 2z2dA12 ASN 126 HB3 -0.13 -0.09 0.01 -0.04 2.79 2.55 2z2dA12 ASN 126 HD21 -0.12 -0.07 0.02 -0.04 7.03 6.82 2z2dA12 ASN 126 HD22 -0.08 0.10 0.03 -0.04 7.74 7.75 2z2dA12 ARG 127 H -0.16 0.37 0.25 -0.55 8.46 8.37 2z2dA12 ARG 127 HA -0.39 0.05 0.21 -0.75 4.34 3.45 2z2dA12 ARG 127 HB2 -0.27 -0.02 0.11 -0.04 1.90 1.68 2z2dA12 ARG 127 HB3 -0.96 0.03 0.06 -0.04 1.80 0.90 2z2dA12 ARG 127 HG2 0.15 0.09 0.08 -0.04 1.67 1.95 2z2dA12 ARG 127 HG3 -0.09 0.16 0.18 -0.04 1.67 1.88 2z2dA12 ARG 127 HD2 -0.03 -0.03 0.09 -0.04 3.22 3.20 2z2dA12 ARG 127 HD3 0.02 0.09 0.07 -0.04 3.22 3.36 2z2dA12 GLU 128 H -0.17 0.19 0.03 -0.55 8.60 8.11 2z2dA12 GLU 128 HA -0.13 0.11 0.40 -0.75 4.29 3.92 2z2dA12 GLU 128 HB2 -0.10 0.03 0.11 -0.04 2.09 2.08 2z2dA12 GLU 128 HB3 -0.11 0.03 -0.08 -0.04 1.99 1.78 2z2dA12 GLU 128 HG2 -0.05 -0.00 0.08 -0.04 2.34 2.33 2z2dA12 GLU 128 HG3 -0.06 0.05 0.04 -0.04 2.34 2.33 2z2dA12 ASP 129 H -0.13 0.11 -0.61 -0.55 8.40 7.23 2z2dA12 ASP 129 HA -0.03 0.09 0.44 -0.75 4.63 4.37 2z2dA12 ASP 129 HB2 -0.11 0.14 0.11 -0.04 2.71 2.81 2z2dA12 ASP 129 HB3 -0.04 -0.08 -0.04 -0.04 2.70 2.49 2z2dA12 VAL 130 H -0.14 0.55 -0.08 -0.55 8.24 8.02 2z2dA12 VAL 130 HA -0.04 -0.04 0.35 -0.75 4.13 3.65 2z2dA12 VAL 130 HB -0.12 0.10 0.06 -0.04 2.12 2.11 2z2dA12 VAL 130 HG13 0.13 -0.01 -0.06 -0.04 0.97 0.99 2z2dA12 VAL 130 HG23 -0.28 -0.03 -0.13 -0.04 0.95 0.47 2z2dA12 ASP 131 H -0.11 0.59 -0.14 -0.55 8.40 8.19 2z2dA12 ASP 131 HA 0.08 0.05 0.39 -0.75 4.63 4.39 2z2dA12 ASP 131 HB2 -0.11 0.03 0.07 -0.04 2.71 2.66 2z2dA12 ASP 131 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2z2dA12 TYR 132 H 0.12 0.43 -0.22 -0.55 8.29 8.08 2z2dA12 TYR 132 HA 0.04 0.07 0.44 -0.75 4.56 4.36 2z2dA12 TYR 132 HB2 -0.01 0.06 0.13 -0.04 3.06 3.20 2z2dA12 TYR 132 HB3 -0.01 0.03 0.20 -0.04 2.98 3.16 2z2dA12 TYR 132 HD2 0.02 0.00 -0.08 -0.04 7.15 7.05 2z2dA12 TYR 132 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 2z2dA12 ALA 133 H 0.17 0.64 -0.14 -0.55 8.40 8.52 2z2dA12 ALA 133 HA 0.19 -0.02 0.39 -0.75 4.34 4.15 2z2dA12 ALA 133 HB3 0.12 0.01 0.02 -0.04 1.41 1.51 2z2dA12 ILE 134 H -0.02 0.50 -0.29 -0.55 8.25 7.89 2z2dA12 ILE 134 HA -0.31 0.04 0.36 -0.75 4.18 3.51 2z2dA12 ILE 134 HB 0.03 0.09 0.05 -0.04 1.89 2.03 2z2dA12 ILE 134 HG12 -0.09 -0.06 0.06 -0.04 1.49 1.36 2z2dA12 ILE 134 HG13 0.04 -0.00 -0.02 -0.04 1.21 1.18 2z2dA12 ILE 134 HG23 -0.67 -0.00 -0.09 -0.04 0.93 0.13 2z2dA12 ILE 134 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.59 2z2dA12 ARG 135 H 0.01 0.48 -0.18 -0.55 8.46 8.22 2z2dA12 ARG 135 HA 0.25 0.05 0.39 -0.75 4.34 4.27 2z2dA12 ARG 135 HB2 0.05 0.14 0.18 -0.04 1.90 2.23 2z2dA12 ARG 135 HB3 -0.09 0.04 0.10 -0.04 1.80 1.81 2z2dA12 ARG 135 HG2 0.11 -0.01 0.03 -0.04 1.67 1.76 2z2dA12 ARG 135 HG3 0.12 -0.01 0.03 -0.04 1.67 1.77 2z2dA12 ARG 135 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 2z2dA12 ARG 135 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2z2dA12 LYS 136 H -0.13 0.48 -0.22 -0.55 8.42 7.99 2z2dA12 LYS 136 HA 0.00 0.04 0.41 -0.75 4.32 4.02 2z2dA12 LYS 136 HB2 -0.34 0.10 0.13 -0.04 1.87 1.72 2z2dA12 LYS 136 HB3 0.37 0.01 0.00 -0.04 1.79 2.13 2z2dA12 LYS 136 HG2 -0.19 -0.06 -0.01 -0.04 1.46 1.15 2z2dA12 LYS 136 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2z2dA12 LYS 136 HD2 -0.05 0.00 -0.00 -0.04 1.69 1.60 2z2dA12 LYS 136 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 2z2dA12 LYS 136 HE2 -1.15 -0.01 0.00 -0.04 2.99 1.78 2z2dA12 LYS 136 HE3 -0.19 -0.00 -0.01 -0.04 2.99 2.74 2z2dA12 ALA 137 H -0.08 0.39 -0.31 -0.55 8.40 7.85 2z2dA12 ALA 137 HA -0.28 0.01 0.42 -0.75 4.34 3.73 2z2dA12 ALA 137 HB3 -0.49 0.05 0.05 -0.04 1.41 0.97 2z2dA12 PHE 138 H -0.08 0.55 -0.15 -0.55 8.34 8.11 2z2dA12 PHE 138 HA 0.18 0.08 0.40 -0.75 4.62 4.53 2z2dA12 PHE 138 HB2 0.10 0.12 0.15 -0.04 3.15 3.49 2z2dA12 PHE 138 HB3 0.31 -0.01 -0.02 -0.04 3.06 3.30 2z2dA12 PHE 138 HD2 -0.26 0.01 -0.13 -0.04 7.28 6.86 2z2dA12 PHE 138 HE2 -0.52 -0.01 -0.17 -0.04 7.38 6.64 2z2dA12 PHE 138 HZ -0.50 -0.03 -0.16 -0.04 7.32 6.59 2z2dA12 GLN 139 H 0.23 0.40 -0.25 -0.55 8.47 8.31 2z2dA12 GLN 139 HA 0.20 0.05 0.48 -0.75 4.36 4.33 2z2dA12 GLN 139 HB2 0.12 0.08 0.14 -0.04 2.15 2.46 2z2dA12 GLN 139 HB3 0.11 0.07 0.08 -0.04 2.02 2.24 2z2dA12 GLN 139 HG2 0.09 -0.00 0.00 -0.04 2.40 2.44 2z2dA12 GLN 139 HG3 0.10 0.00 0.07 -0.04 2.39 2.52 2z2dA12 GLN 139 HE21 0.06 0.03 -0.00 -0.04 6.97 7.01 2z2dA12 GLN 139 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.63 2z2dA12 VAL 140 H 0.14 0.43 -0.21 -0.55 8.24 8.04 2z2dA12 VAL 140 HA 0.06 0.04 0.44 -0.75 4.13 3.92 2z2dA12 VAL 140 HB -0.03 0.11 0.16 -0.04 2.12 2.32 2z2dA12 VAL 140 HG13 -0.30 -0.01 -0.12 -0.04 0.97 0.50 2z2dA12 VAL 140 HG23 0.23 -0.02 0.02 -0.04 0.95 1.14 2z2dA12 TRP 141 H 0.31 0.38 -0.22 -0.55 7.97 7.89 2z2dA12 TRP 141 HA 0.14 0.08 0.54 -0.75 4.62 4.63 2z2dA12 TRP 141 HB2 0.14 0.06 0.13 -0.04 3.23 3.51 2z2dA12 TRP 141 HB3 0.34 0.04 -0.08 -0.04 3.23 3.50 2z2dA12 TRP 141 HD1 -0.24 -0.07 -0.06 -0.04 7.22 6.81 2z2dA12 TRP 141 HE1 -0.12 0.31 0.15 -0.04 10.20 10.50 2z2dA12 TRP 141 HE3 0.11 0.03 0.04 -0.04 7.59 7.73 2z2dA12 TRP 141 HZ2 -0.11 -0.02 0.01 -0.04 7.44 7.28 2z2dA12 TRP 141 HZ3 0.03 -0.01 -0.04 -0.04 7.13 7.08 2z2dA12 TRP 141 HH2 -0.06 -0.05 -0.05 -0.04 7.19 6.99 2z2dA12 SER 142 H 0.53 0.53 -0.06 -0.55 8.46 8.92 2z2dA12 SER 142 HA -0.02 0.27 0.58 -0.75 4.49 4.56 2z2dA12 SER 142 HB2 0.19 -0.01 0.22 -0.04 3.95 4.31 2z2dA12 SER 142 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.81 2z2dA12 ASN 143 H 0.16 0.57 0.03 -0.55 8.53 8.75 2z2dA12 ASN 143 HA 0.07 0.02 0.38 -0.75 4.76 4.48 2z2dA12 ASN 143 HB2 0.06 -0.11 0.12 -0.04 2.88 2.91 2z2dA12 ASN 143 HB3 0.09 0.04 0.19 -0.04 2.79 3.06 2z2dA12 ASN 143 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.88 2z2dA12 ASN 143 HD22 0.04 -0.08 -0.04 -0.04 7.74 7.62 2z2dA12 VAL 144 H 0.18 0.08 -1.15 -0.55 8.24 6.81 2z2dA12 VAL 144 HA 0.09 0.09 0.77 -0.75 4.13 4.33 2z2dA12 VAL 144 HB 0.11 -0.12 0.20 -0.04 2.12 2.27 2z2dA12 VAL 144 HG13 0.01 -0.05 -0.14 -0.04 0.97 0.75 2z2dA12 VAL 144 HG23 0.25 -0.05 -0.02 -0.04 0.95 1.09 2z2dA12 THR 145 H 0.16 0.56 -0.13 -0.55 8.28 8.32 2z2dA12 THR 145 HA 0.20 0.13 0.76 -0.75 4.39 4.73 2z2dA12 THR 145 HB 0.38 0.06 -0.10 -0.04 4.32 4.62 2z2dA12 THR 145 HG23 0.12 -0.13 -0.09 -0.04 1.22 1.08 2z2dA12 PRO 146 HA 0.07 0.07 0.38 -0.51 4.44 4.46 2z2dA12 PRO 146 HB2 0.19 -0.10 -0.03 -0.04 2.28 2.30 2z2dA12 PRO 146 HB3 0.13 -0.01 0.13 -0.04 2.02 2.23 2z2dA12 PRO 146 HG2 0.08 -0.11 0.09 -0.04 2.03 2.05 2z2dA12 PRO 146 HG3 0.34 0.57 0.15 -0.04 2.03 3.06 2z2dA12 PRO 146 HD2 0.27 0.06 0.23 -0.04 3.68 4.19 2z2dA12 PRO 146 HD3 0.23 0.22 0.22 -0.04 3.65 4.28 2z2dA12 LEU 147 H -0.05 0.10 -0.11 -0.55 8.37 7.77 2z2dA12 LEU 147 HA -0.61 -0.04 0.60 -0.75 4.35 3.54 2z2dA12 LEU 147 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 2z2dA12 LEU 147 HB3 -0.15 0.03 0.09 -0.04 1.64 1.57 2z2dA12 LEU 147 HG -0.11 -0.01 0.05 -0.04 1.64 1.54 2z2dA12 LEU 147 HD13 -0.17 0.04 -0.04 -0.04 0.93 0.71 2z2dA12 LEU 147 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 2z2dA12 LYS 148 H -1.10 0.35 0.46 -0.55 8.42 7.58 2z2dA12 LYS 148 HA -0.57 0.10 0.80 -0.75 4.32 3.89 2z2dA12 LYS 148 HB2 -0.18 -0.03 0.19 -0.04 1.87 1.81 2z2dA12 LYS 148 HB3 -0.06 -0.06 -0.02 -0.04 1.79 1.62 2z2dA12 LYS 148 HG2 0.04 -0.08 0.07 -0.04 1.46 1.45 2z2dA12 LYS 148 HG3 -0.08 -0.05 0.10 -0.04 1.46 1.39 2z2dA12 LYS 148 HD2 -0.20 0.12 -0.13 -0.04 1.69 1.44 2z2dA12 LYS 148 HD3 0.09 0.09 0.16 -0.04 1.68 1.98 2z2dA12 LYS 148 HE2 0.10 -0.04 0.06 -0.04 2.99 3.07 2z2dA12 LYS 148 HE3 0.03 -0.12 0.04 -0.04 2.99 2.89 2z2dA12 PHE 149 H -0.26 0.17 0.22 -0.55 8.34 7.91 2z2dA12 PHE 149 HA -0.14 0.43 1.05 -0.75 4.62 5.21 2z2dA12 PHE 149 HB2 -0.37 -0.09 -0.00 -0.04 3.15 2.65 2z2dA12 PHE 149 HB3 -0.50 -0.03 -0.09 -0.04 3.06 2.40 2z2dA12 PHE 149 HD2 0.13 -0.00 -0.13 -0.04 7.28 7.24 2z2dA12 PHE 149 HE2 0.13 -0.07 -0.19 -0.04 7.38 7.21 2z2dA12 PHE 149 HZ 0.03 0.03 -0.22 -0.04 7.32 7.13 2z2dA12 SER 150 H -0.01 0.66 0.34 -0.55 8.46 8.91 2z2dA12 SER 150 HA -0.02 0.10 0.92 -0.75 4.49 4.73 2z2dA12 SER 150 HB2 0.25 -0.02 0.01 -0.04 3.95 4.16 2z2dA12 SER 150 HB3 0.10 0.01 0.01 -0.04 3.93 4.01 2z2dA12 LYS 151 H -0.02 0.17 0.19 -0.55 8.42 8.20 2z2dA12 LYS 151 HA -0.11 0.27 1.10 -0.75 4.32 4.83 2z2dA12 LYS 151 HB2 0.14 -0.02 0.01 -0.04 1.87 1.96 2z2dA12 LYS 151 HB3 0.04 -0.04 0.10 -0.04 1.79 1.86 2z2dA12 LYS 151 HG2 -0.08 -0.06 -0.32 -0.04 1.46 0.96 2z2dA12 LYS 151 HG3 -0.37 0.17 0.00 -0.04 1.46 1.21 2z2dA12 LYS 151 HD2 -0.58 -0.09 -0.06 -0.04 1.69 0.92 2z2dA12 LYS 151 HD3 0.25 -0.01 -0.06 -0.04 1.68 1.82 2z2dA12 LYS 151 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 2z2dA12 LYS 151 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2z2dA12 ILE 152 H -0.18 0.68 0.42 -0.55 8.25 8.62 2z2dA12 ILE 152 HA -0.04 0.09 0.88 -0.75 4.18 4.35 2z2dA12 ILE 152 HB -0.02 -0.17 0.06 -0.04 1.89 1.71 2z2dA12 ILE 152 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.35 2z2dA12 ILE 152 HG13 -0.08 0.05 -0.10 -0.04 1.21 1.03 2z2dA12 ILE 152 HG23 0.02 0.06 -0.23 -0.04 0.93 0.74 2z2dA12 ILE 152 HD13 -0.02 0.03 -0.34 -0.04 0.88 0.50 2z2dA12 ASN 153 H -0.04 0.10 0.19 -0.55 8.53 8.23 2z2dA12 ASN 153 HA -0.07 0.24 0.77 -0.75 4.76 4.94 2z2dA12 ASN 153 HB2 -0.04 0.02 -0.01 -0.04 2.88 2.81 2z2dA12 ASN 153 HB3 -0.06 0.05 0.08 -0.04 2.79 2.82 2z2dA12 ASN 153 HD21 -0.10 0.18 -0.49 -0.04 7.03 6.57 2z2dA12 ASN 153 HD22 -0.04 0.02 -0.26 -0.04 7.74 7.42 2z2dA12 THR 154 H -0.03 -0.06 0.16 -0.55 8.28 7.79 2z2dA12 THR 154 HA -0.02 0.13 0.55 -0.75 4.39 4.29 2z2dA12 THR 154 HB -0.01 0.05 -0.03 -0.04 4.32 4.29 2z2dA12 THR 154 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 2z2dA12 GLY 155 H -0.02 0.01 -0.02 -0.55 8.43 7.85 2z2dA12 GLY 155 HA2 -0.02 0.22 0.75 -0.51 4.01 4.44 2z2dA12 GLY 155 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 2z2dA12 MET 156 H -0.02 0.09 0.05 -0.55 8.47 8.04 2z2dA12 MET 156 HA -0.04 0.03 0.32 -0.75 4.52 4.08 2z2dA12 MET 156 HB2 -0.03 -0.06 0.12 -0.04 2.15 2.14 2z2dA12 MET 156 HB3 -0.03 0.02 0.02 -0.04 2.03 2.00 2z2dA12 MET 156 HG2 -0.04 0.22 -0.04 -0.04 2.63 2.73 2z2dA12 MET 156 HG3 -0.04 -0.04 0.03 -0.04 2.56 2.47 2z2dA12 MET 156 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.98 2z2dA12 ALA 157 H -0.04 0.09 0.06 -0.55 8.40 7.96 2z2dA12 ALA 157 HA -0.03 0.10 0.65 -0.75 4.34 4.31 2z2dA12 ALA 157 HB3 -0.07 0.01 -0.28 -0.04 1.41 1.03 2z2dA12 ASP 158 H -0.04 0.01 -0.15 -0.55 8.40 7.67 2z2dA12 ASP 158 HA -0.04 0.11 0.18 -0.75 4.63 4.13 2z2dA12 ASP 158 HB2 -0.06 -0.15 0.18 -0.04 2.71 2.63 2z2dA12 ASP 158 HB3 -0.03 0.12 0.19 -0.04 2.70 2.93 2z2dA12 ILE 159 H 0.03 0.46 0.13 -0.55 8.25 8.32 2z2dA12 ILE 159 HA 0.01 0.19 0.55 -0.75 4.18 4.18 2z2dA12 ILE 159 HB 0.06 0.26 -0.17 -0.04 1.89 1.99 2z2dA12 ILE 159 HG12 0.07 0.05 0.03 -0.04 1.49 1.59 2z2dA12 ILE 159 HG13 0.18 -0.01 0.37 -0.04 1.21 1.71 2z2dA12 ILE 159 HG23 0.01 0.01 -0.00 -0.04 0.93 0.90 2z2dA12 ILE 159 HD13 0.15 -0.05 -0.18 -0.04 0.88 0.77 2z2dA12 LEU 160 H 0.02 0.27 0.13 -0.55 8.37 8.24 2z2dA12 LEU 160 HA 0.06 0.24 0.88 -0.75 4.35 4.77 2z2dA12 LEU 160 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 2z2dA12 LEU 160 HB3 -0.01 -0.07 -0.07 -0.04 1.64 1.44 2z2dA12 LEU 160 HG -0.03 0.05 -0.09 -0.04 1.64 1.52 2z2dA12 LEU 160 HD13 -0.03 0.05 -0.38 -0.04 0.93 0.53 2z2dA12 LEU 160 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2z2dA12 VAL 161 H 0.10 0.50 0.31 -0.55 8.24 8.60 2z2dA12 VAL 161 HA 0.07 0.21 0.94 -0.75 4.13 4.60 2z2dA12 VAL 161 HB -0.01 -0.15 0.16 -0.04 2.12 2.08 2z2dA12 VAL 161 HG13 -0.44 -0.00 -0.13 -0.04 0.97 0.36 2z2dA12 VAL 161 HG23 0.10 0.05 -0.14 -0.04 0.95 0.92 2z2dA12 VAL 162 H -0.01 0.68 0.35 -0.55 8.24 8.72 2z2dA12 VAL 162 HA -0.26 0.07 1.00 -0.75 4.13 4.19 2z2dA12 VAL 162 HB -0.02 0.01 0.05 -0.04 2.12 2.12 2z2dA12 VAL 162 HG13 -0.01 0.09 -0.08 -0.04 0.97 0.93 2z2dA12 VAL 162 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.65 2z2dA12 PHE 163 H 0.14 0.22 0.16 -0.55 8.34 8.31 2z2dA12 PHE 163 HA 0.23 0.05 1.04 -0.75 4.62 5.20 2z2dA12 PHE 163 HB2 -0.03 0.03 0.16 -0.04 3.15 3.27 2z2dA12 PHE 163 HB3 -0.06 0.00 0.06 -0.04 3.06 3.02 2z2dA12 PHE 163 HD2 -0.30 0.07 -0.02 -0.04 7.28 6.99 2z2dA12 PHE 163 HE2 -0.30 -0.06 -0.09 -0.04 7.38 6.89 2z2dA12 PHE 163 HZ -0.17 -0.03 -0.11 -0.04 7.32 6.97 2z2dA12 ALA 164 H 0.46 0.61 0.37 -0.55 8.40 9.30 2z2dA12 ALA 164 HA 0.14 0.13 0.62 -0.75 4.34 4.48 2z2dA12 ALA 164 HB3 -0.18 0.03 -0.19 -0.04 1.41 1.04 2z2dA12 ARG 165 H 0.08 0.27 0.07 -0.55 8.46 8.33 2z2dA12 ARG 165 HA 0.44 0.08 0.79 -0.75 4.34 4.89 2z2dA12 ARG 165 HB2 0.23 0.03 -0.03 -0.04 1.90 2.09 2z2dA12 ARG 165 HB3 0.21 -0.16 -0.00 -0.04 1.80 1.81 2z2dA12 ARG 165 HG2 0.13 0.01 -0.05 -0.04 1.67 1.72 2z2dA12 ARG 165 HG3 0.13 0.07 -0.02 -0.04 1.67 1.81 2z2dA12 ARG 165 HD2 0.13 -0.12 0.09 -0.04 3.22 3.28 2z2dA12 ARG 165 HD3 0.08 0.02 0.10 -0.04 3.22 3.39 2z2dA12 GLY 166 H 0.68 0.04 -0.09 -0.55 8.43 8.51 2z2dA12 GLY 166 HA2 0.21 -0.06 0.27 -0.51 4.01 3.92 2z2dA12 GLY 166 HA3 0.32 0.13 0.08 -0.51 4.01 4.03 2z2dA12 ALA 167 H 0.13 0.05 0.06 -0.55 8.40 8.10 2z2dA12 ALA 167 HA 0.08 -0.00 0.28 -0.75 4.34 3.94 2z2dA12 ALA 167 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2z2dA12 HIS 168 H 0.15 0.03 0.10 -0.55 8.41 8.15 2z2dA12 HIS 168 HA -0.03 -0.03 0.34 -0.75 4.63 4.15 2z2dA12 HIS 168 HB2 0.00 -0.02 0.05 -0.04 3.26 3.25 2z2dA12 HIS 168 HB3 -0.01 -0.00 0.09 -0.04 3.20 3.24 2z2dA12 HIS 168 HD2 0.08 -0.00 -0.11 -0.04 6.97 6.89 2z2dA12 HIS 168 HE1 0.58 -0.02 -0.17 -0.04 7.75 8.09 2z2dA12 GLY 169 H -0.15 0.05 0.11 -0.55 8.43 7.90 2z2dA12 GLY 169 HA2 -0.22 -0.03 0.31 -0.51 4.01 3.56 2z2dA12 GLY 169 HA3 -0.40 0.00 0.35 -0.51 4.01 3.46 2z2dA12 ASP 170 H -0.31 0.15 0.11 -0.55 8.40 7.81 2z2dA12 ASP 170 HA -0.35 0.01 0.25 -0.75 4.63 3.78 2z2dA12 ASP 170 HB2 -0.52 0.21 -0.38 -0.04 2.71 1.98 2z2dA12 ASP 170 HB3 -2.41 -0.18 0.10 -0.04 2.70 0.17 2z2dA12 PHE 171 H -0.06 -0.06 -0.67 -0.55 8.34 7.00 2z2dA12 PHE 171 HA -0.04 -0.06 0.23 -0.75 4.62 3.98 2z2dA12 PHE 171 HB2 -0.01 -0.09 -0.29 -0.04 3.15 2.71 2z2dA12 PHE 171 HB3 0.06 0.14 0.21 -0.04 3.06 3.42 2z2dA12 PHE 171 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 2z2dA12 PHE 171 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2z2dA12 PHE 171 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 2z2dA12 HIS 172 H -0.17 -0.02 -0.08 -0.55 8.41 7.59 2z2dA12 HIS 172 HA -0.06 -0.03 0.21 -0.75 4.63 4.00 2z2dA12 HIS 172 HB2 -0.18 -0.11 -0.23 -0.04 3.26 2.70 2z2dA12 HIS 172 HB3 -0.00 0.12 0.08 -0.04 3.20 3.35 2z2dA12 HIS 172 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.89 2z2dA12 HIS 172 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2z2dA12 ALA 173 H 0.02 0.37 -0.68 -0.55 8.40 7.56 2z2dA12 ALA 173 HA 0.08 -0.17 0.12 -0.75 4.34 3.62 2z2dA12 ALA 173 HB3 0.15 -0.02 0.15 -0.04 1.41 1.65 2z2dA12 PHE 174 H 0.10 0.01 0.00 -0.55 8.34 7.90 2z2dA12 PHE 174 HA 0.11 0.23 0.62 -0.75 4.62 4.83 2z2dA12 PHE 174 HB2 0.05 -0.07 0.19 -0.04 3.15 3.28 2z2dA12 PHE 174 HB3 0.11 0.26 0.16 -0.04 3.06 3.55 2z2dA12 PHE 174 HD2 0.11 -0.04 -0.12 -0.04 7.28 7.18 2z2dA12 PHE 174 HE2 0.21 -0.06 -0.05 -0.04 7.38 7.44 2z2dA12 PHE 174 HZ -0.30 0.04 -0.12 -0.04 7.32 6.90 2z2dA12 ASP 175 H -0.46 0.06 0.08 -0.55 8.40 7.53 2z2dA12 ASP 175 HA -0.23 0.20 0.25 -0.75 4.63 4.09 2z2dA12 ASP 175 HB2 -0.07 -0.05 -0.07 -0.04 2.71 2.49 2z2dA12 ASP 175 HB3 0.18 0.04 0.00 -0.04 2.70 2.87 2z2dA12 GLY 176 H 0.05 -0.03 0.14 -0.55 8.43 8.06 2z2dA12 GLY 176 HA2 0.07 0.05 0.22 -0.51 4.01 3.84 2z2dA12 GLY 176 HA3 0.04 0.30 0.80 -0.51 4.01 4.65 2z2dA12 LYS 177 H 0.02 -0.08 0.05 -0.55 8.42 7.86 2z2dA12 LYS 177 HA 0.03 0.10 0.26 -0.75 4.32 3.96 2z2dA12 LYS 177 HB2 -0.01 -0.00 -0.01 -0.04 1.87 1.80 2z2dA12 LYS 177 HB3 -0.00 0.22 0.37 -0.04 1.79 2.34 2z2dA12 LYS 177 HG2 -0.02 0.16 -0.17 -0.04 1.46 1.39 2z2dA12 LYS 177 HG3 -0.02 -0.15 -0.60 -0.04 1.46 0.64 2z2dA12 LYS 177 HD2 -0.06 -0.16 0.01 -0.04 1.69 1.44 2z2dA12 LYS 177 HD3 -0.04 0.07 -0.05 -0.04 1.68 1.61 2z2dA12 LYS 177 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2z2dA12 LYS 177 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.97 2z2dA12 GLY 178 H -0.06 0.08 0.10 -0.55 8.43 8.01 2z2dA12 GLY 178 HA2 -0.10 0.11 0.52 -0.51 4.01 4.03 2z2dA12 GLY 178 HA3 -0.05 0.05 0.35 -0.51 4.01 3.85 2z2dA12 GLY 179 H -0.11 0.03 0.11 -0.55 8.43 7.91 2z2dA12 GLY 179 HA2 -0.32 -0.01 0.37 -0.51 4.01 3.54 2z2dA12 GLY 179 HA3 -0.20 0.04 0.35 -0.51 4.01 3.69 2z2dA12 ILE 180 H -0.46 0.03 0.18 -0.55 8.25 7.46 2z2dA12 ILE 180 HA -0.02 0.02 0.41 -0.75 4.18 3.84 2z2dA12 ILE 180 HB -0.69 0.12 0.18 -0.04 1.89 1.46 2z2dA12 ILE 180 HG12 -0.16 0.05 -0.03 -0.04 1.49 1.32 2z2dA12 ILE 180 HG13 -0.21 -0.03 -0.14 -0.04 1.21 0.79 2z2dA12 ILE 180 HG23 -0.08 0.00 0.06 -0.04 0.93 0.88 2z2dA12 ILE 180 HD13 -0.44 -0.04 -0.14 -0.04 0.88 0.22 2z2dA12 LEU 181 H 0.01 0.08 0.21 -0.55 8.37 8.12 2z2dA12 LEU 181 HA -0.13 0.22 0.75 -0.75 4.35 4.44 2z2dA12 LEU 181 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 2z2dA12 LEU 181 HB3 0.05 0.04 0.07 -0.04 1.64 1.76 2z2dA12 LEU 181 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 2z2dA12 LEU 181 HD13 -0.28 0.06 -0.01 -0.04 0.93 0.66 2z2dA12 LEU 181 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2z2dA12 ALA 182 H -0.04 0.28 0.29 -0.55 8.40 8.39 2z2dA12 ALA 182 HA -0.28 0.20 0.57 -0.75 4.34 4.08 2z2dA12 ALA 182 HB3 -0.89 0.04 -0.20 -0.04 1.41 0.31 2z2dA12 HIS 183 H -0.67 0.36 0.30 -0.55 8.41 7.85 2z2dA12 HIS 183 HA -0.28 0.17 0.65 -0.75 4.63 4.42 2z2dA12 HIS 183 HB2 -0.20 0.04 0.12 -0.04 3.26 3.19 2z2dA12 HIS 183 HB3 -0.13 0.00 -0.16 -0.04 3.20 2.87 2z2dA12 HIS 183 HD2 -0.13 -0.03 -0.07 -0.04 6.97 6.68 2z2dA12 HIS 183 HE1 0.27 0.04 -0.20 -0.04 7.75 7.81 2z2dA12 ALA 184 H -0.11 0.26 0.16 -0.55 8.40 8.16 2z2dA12 ALA 184 HA 0.20 0.29 0.88 -0.75 4.34 4.96 2z2dA12 ALA 184 HB3 0.04 0.05 -0.07 -0.04 1.41 1.39 2z2dA12 PHE 185 H 0.37 0.70 0.02 -0.55 8.34 8.87 2z2dA12 PHE 185 HA -0.04 -0.11 0.29 -0.75 4.62 4.01 2z2dA12 PHE 185 HB2 0.02 0.12 0.07 -0.04 3.15 3.33 2z2dA12 PHE 185 HB3 0.01 -0.04 -0.12 -0.04 3.06 2.86 2z2dA12 PHE 185 HD2 0.03 0.08 -0.06 -0.04 7.28 7.29 2z2dA12 PHE 185 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 2z2dA12 PHE 185 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 2z2dA12 GLY 186 H -0.15 -0.04 0.18 -0.55 8.43 7.88 2z2dA12 GLY 186 HA2 0.11 0.22 0.39 -0.51 4.01 4.22 2z2dA12 GLY 186 HA3 0.02 -0.08 0.33 -0.51 4.01 3.77 2z2dA12 PRO 187 HA 0.07 0.14 0.48 -0.51 4.44 4.63 2z2dA12 PRO 187 HB2 0.09 -0.03 0.08 -0.04 2.28 2.39 2z2dA12 PRO 187 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2z2dA12 PRO 187 HG2 0.17 -0.01 0.12 -0.04 2.03 2.27 2z2dA12 PRO 187 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2z2dA12 PRO 187 HD2 -0.06 -0.11 0.18 -0.04 3.68 3.64 2z2dA12 PRO 187 HD3 -0.03 0.10 0.16 -0.04 3.65 3.84 2z2dA12 GLY 188 H 0.21 0.15 0.06 -0.55 8.43 8.30 2z2dA12 GLY 188 HA2 0.09 0.04 0.27 -0.51 4.01 3.91 2z2dA12 GLY 188 HA3 0.07 0.12 0.42 -0.51 4.01 4.11 2z2dA12 SER 189 H 0.01 0.20 0.09 -0.55 8.46 8.22 2z2dA12 SER 189 HA -0.02 0.08 0.31 -0.75 4.49 4.10 2z2dA12 SER 189 HB2 0.01 0.05 0.28 -0.04 3.95 4.25 2z2dA12 SER 189 HB3 -0.00 -0.06 0.18 -0.04 3.93 4.01 2z2dA12 GLY 190 H -0.06 0.11 0.13 -0.55 8.43 8.07 2z2dA12 GLY 190 HA2 -0.08 0.11 0.28 -0.51 4.01 3.80 2z2dA12 GLY 190 HA3 -0.09 -0.04 0.41 -0.51 4.01 3.78 2z2dA12 ILE 191 H -0.23 0.02 0.01 -0.55 8.25 7.50 2z2dA12 ILE 191 HA -0.28 0.11 0.31 -0.75 4.18 3.57 2z2dA12 ILE 191 HB -1.26 0.01 -0.04 -0.04 1.89 0.56 2z2dA12 ILE 191 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.41 2z2dA12 ILE 191 HG13 -0.14 -0.01 0.04 -0.04 1.21 1.05 2z2dA12 ILE 191 HG23 -0.14 -0.01 0.03 -0.04 0.93 0.77 2z2dA12 ILE 191 HD13 -0.04 -0.00 0.04 -0.04 0.88 0.84 2z2dA12 GLY 192 H -0.44 -0.10 -0.95 -0.55 8.43 6.40 2z2dA12 GLY 192 HA2 -0.23 -0.11 0.16 -0.51 4.01 3.32 2z2dA12 GLY 192 HA3 -0.10 -0.10 -0.18 -0.51 4.01 3.12 2z2dA12 GLY 193 H 0.16 0.18 0.02 -0.55 8.43 8.24 2z2dA12 GLY 193 HA2 0.07 0.14 0.38 -0.51 4.01 4.09 2z2dA12 GLY 193 HA3 0.01 0.09 0.52 -0.51 4.01 4.13 2z2dA12 ASP 194 H -0.08 0.72 -0.50 -0.55 8.40 7.99 2z2dA12 ASP 194 HA 0.04 0.08 0.67 -0.75 4.63 4.67 2z2dA12 ASP 194 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 2z2dA12 ASP 194 HB3 0.03 -0.10 0.09 -0.04 2.70 2.68 2z2dA12 ALA 195 H 0.09 0.56 0.49 -0.55 8.40 8.98 2z2dA12 ALA 195 HA 0.08 0.13 0.96 -0.75 4.34 4.75 2z2dA12 ALA 195 HB3 -0.02 -0.04 0.05 -0.04 1.41 1.36 2z2dA12 HIS 196 H -0.54 0.40 0.30 -0.55 8.41 8.02 2z2dA12 HIS 196 HA 0.04 0.45 1.10 -0.75 4.63 5.47 2z2dA12 HIS 196 HB2 -0.02 0.03 -0.08 -0.04 3.26 3.16 2z2dA12 HIS 196 HB3 -0.20 -0.03 -0.04 -0.04 3.20 2.89 2z2dA12 HIS 196 HD2 0.23 -0.02 -0.38 -0.04 6.97 6.76 2z2dA12 HIS 196 HE1 -0.00 0.04 -0.21 -0.04 7.75 7.54 2z2dA12 PHE 197 H 0.56 0.41 0.42 -0.55 8.34 9.18 2z2dA12 PHE 197 HA 0.16 0.24 1.23 -0.75 4.62 5.49 2z2dA12 PHE 197 HB2 0.14 -0.11 0.06 -0.04 3.15 3.19 2z2dA12 PHE 197 HB3 0.56 0.12 0.01 -0.04 3.06 3.71 2z2dA12 PHE 197 HD2 0.09 0.14 -0.13 -0.04 7.28 7.34 2z2dA12 PHE 197 HE2 -0.05 -0.02 -0.45 -0.04 7.38 6.82 2z2dA12 PHE 197 HZ -0.08 0.08 -0.17 -0.04 7.32 7.11 2z2dA12 ASP 198 H 0.42 0.63 0.17 -0.55 8.40 9.07 2z2dA12 ASP 198 HA 0.56 0.25 0.47 -0.75 4.63 5.15 2z2dA12 ASP 198 HB2 0.13 -0.11 0.05 -0.04 2.71 2.74 2z2dA12 ASP 198 HB3 0.04 -0.08 0.04 -0.04 2.70 2.66 2z2dA12 GLU 199 H 0.52 0.82 0.42 -0.55 8.60 9.81 2z2dA12 GLU 199 HA 0.56 0.03 -0.12 -0.75 4.29 4.00 2z2dA12 GLU 199 HB2 0.31 -0.04 -0.09 -0.04 2.09 2.23 2z2dA12 GLU 199 HB3 0.23 -0.06 -0.09 -0.04 1.99 2.03 2z2dA12 GLU 199 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 2z2dA12 GLU 199 HG3 0.06 0.03 -0.16 -0.04 2.34 2.23 2z2dA12 ASP 200 H 0.28 0.03 -0.17 -0.55 8.40 7.99 2z2dA12 ASP 200 HA 0.19 0.03 0.31 -0.75 4.63 4.40 2z2dA12 ASP 200 HB2 0.16 0.03 0.06 -0.04 2.71 2.92 2z2dA12 ASP 200 HB3 0.21 -0.14 -0.01 -0.04 2.70 2.72 2z2dA12 GLU 201 H 0.24 -0.09 -0.55 -0.55 8.60 7.66 2z2dA12 GLU 201 HA 0.13 -0.01 0.11 -0.75 4.29 3.76 2z2dA12 GLU 201 HB2 -0.04 -0.17 -0.43 -0.04 2.09 1.41 2z2dA12 GLU 201 HB3 0.04 0.02 -0.07 -0.04 1.99 1.93 2z2dA12 GLU 201 HG2 -0.52 -0.03 -0.50 -0.04 2.34 1.25 2z2dA12 GLU 201 HG3 -0.26 -0.01 -0.10 -0.04 2.34 1.93 2z2dA12 PHE 202 H 0.14 0.33 0.24 -0.55 8.34 8.49 2z2dA12 PHE 202 HA 0.16 0.18 1.11 -0.75 4.62 5.31 2z2dA12 PHE 202 HB2 0.02 0.01 0.18 -0.04 3.15 3.32 2z2dA12 PHE 202 HB3 -0.01 -0.06 0.22 -0.04 3.06 3.17 2z2dA12 PHE 202 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 2z2dA12 PHE 202 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 2z2dA12 PHE 202 HZ 0.03 -0.02 0.01 -0.04 7.32 7.29 2z2dA12 TRP 203 H 0.20 0.23 0.11 -0.55 7.97 7.96 2z2dA12 TRP 203 HA 0.01 0.11 0.69 -0.75 4.62 4.67 2z2dA12 TRP 203 HB2 -0.11 -0.05 -0.02 -0.04 3.23 3.01 2z2dA12 TRP 203 HB3 -0.02 -0.09 -0.10 -0.04 3.23 2.98 2z2dA12 TRP 203 HD1 0.02 0.37 -0.11 -0.04 7.22 7.46 2z2dA12 TRP 203 HE1 0.15 0.49 -0.20 -0.04 10.20 10.59 2z2dA12 TRP 203 HE3 0.08 -0.09 -0.31 -0.04 7.59 7.24 2z2dA12 TRP 203 HZ2 0.28 -0.08 -0.34 -0.04 7.44 7.25 2z2dA12 TRP 203 HZ3 0.21 -0.06 -0.18 -0.04 7.13 7.05 2z2dA12 TRP 203 HH2 0.42 0.05 -0.11 -0.04 7.19 7.51 2z2dA12 THR 204 H 0.16 0.55 0.12 -0.55 8.28 8.57 2z2dA12 THR 204 HA -0.01 0.22 0.78 -0.75 4.39 4.62 2z2dA12 THR 204 HB 0.03 0.03 -0.38 -0.04 4.32 3.96 2z2dA12 THR 204 HG23 0.04 0.07 -0.35 -0.04 1.22 0.94 2z2dA12 THR 205 H 0.02 0.31 0.03 -0.55 8.28 8.08 2z2dA12 THR 205 HA 0.08 -0.04 0.86 -0.75 4.39 4.54 2z2dA12 THR 205 HB -0.01 0.05 -0.04 -0.04 4.32 4.28 2z2dA12 THR 205 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 2z2dA12 HIS 206 H 0.10 0.02 0.15 -0.55 8.41 8.13 2z2dA12 HIS 206 HA -0.05 -0.03 0.28 -0.75 4.63 4.08 2z2dA12 HIS 206 HB2 -0.05 -0.08 -0.33 -0.04 3.26 2.75 2z2dA12 HIS 206 HB3 -0.04 0.18 0.36 -0.04 3.20 3.65 2z2dA12 HIS 206 HD2 -0.05 0.05 0.06 -0.04 6.97 6.98 2z2dA12 HIS 206 HE1 -0.14 0.01 -0.00 -0.04 7.75 7.57 2z2dA12 SER 207 H 0.01 -0.08 -0.13 -0.55 8.46 7.71 2z2dA12 SER 207 HA -0.02 -0.13 0.33 -0.75 4.49 3.91 2z2dA12 SER 207 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 2z2dA12 SER 207 HB3 -0.13 -0.03 -0.17 -0.04 3.93 3.56 2z2dA12 GLY 208 H -0.00 0.06 0.06 -0.55 8.43 8.01 2z2dA12 GLY 208 HA2 -0.01 0.09 0.13 -0.51 4.01 3.71 2z2dA12 GLY 208 HA3 0.02 0.18 0.58 -0.51 4.01 4.27 2z2dA12 GLY 209 H 0.01 0.06 -0.05 -0.55 8.43 7.90 2z2dA12 GLY 209 HA2 -0.12 0.07 0.32 -0.51 4.01 3.78 2z2dA12 GLY 209 HA3 -0.10 0.20 0.59 -0.51 4.01 4.18 2z2dA12 THR 210 H 0.02 0.27 0.09 -0.55 8.28 8.11 2z2dA12 THR 210 HA 0.10 0.02 0.69 -0.75 4.39 4.44 2z2dA12 THR 210 HB -0.11 0.05 0.04 -0.04 4.32 4.26 2z2dA12 THR 210 HG23 0.11 0.03 0.05 -0.04 1.22 1.37 2z2dA12 ASN 211 H 0.13 0.18 0.24 -0.55 8.53 8.54 2z2dA12 ASN 211 HA 0.20 0.27 0.81 -0.75 4.76 5.28 2z2dA12 ASN 211 HB2 0.16 -0.15 0.09 -0.04 2.88 2.95 2z2dA12 ASN 211 HB3 0.09 0.03 0.14 -0.04 2.79 3.00 2z2dA12 ASN 211 HD21 0.09 0.17 0.09 -0.04 7.03 7.34 2z2dA12 ASN 211 HD22 0.08 0.32 -0.02 -0.04 7.74 8.08 2z2dA12 LEU 212 H 0.23 0.23 0.10 -0.55 8.37 8.38 2z2dA12 LEU 212 HA 0.41 0.17 0.15 -0.75 4.35 4.32 2z2dA12 LEU 212 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 2z2dA12 LEU 212 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 2z2dA12 LEU 212 HG -0.15 0.01 -0.09 -0.04 1.64 1.37 2z2dA12 LEU 212 HD13 -0.06 0.02 -0.25 -0.04 0.93 0.60 2z2dA12 LEU 212 HD23 -0.34 0.00 -0.05 -0.04 0.89 0.46 2z2dA12 PHE 213 H 0.27 0.03 -0.13 -0.55 8.34 7.95 2z2dA12 PHE 213 HA 0.00 0.14 0.36 -0.75 4.62 4.37 2z2dA12 PHE 213 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 2z2dA12 PHE 213 HB3 -0.00 -0.13 0.10 -0.04 3.06 2.98 2z2dA12 PHE 213 HD2 -0.09 -0.00 -0.13 -0.04 7.28 7.02 2z2dA12 PHE 213 HE2 -0.04 0.06 -0.24 -0.04 7.38 7.12 2z2dA12 PHE 213 HZ 0.06 0.08 -0.07 -0.04 7.32 7.35 2z2dA12 LEU 214 H 0.36 0.00 -0.30 -0.55 8.37 7.89 2z2dA12 LEU 214 HA 0.21 0.14 0.32 -0.75 4.35 4.27 2z2dA12 LEU 214 HB2 0.21 0.11 0.09 -0.04 1.64 2.02 2z2dA12 LEU 214 HB3 0.20 -0.07 0.13 -0.04 1.64 1.86 2z2dA12 LEU 214 HG 0.12 0.01 -0.35 -0.04 1.64 1.38 2z2dA12 LEU 214 HD13 0.09 0.04 -0.12 -0.04 0.93 0.89 2z2dA12 LEU 214 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 2z2dA12 THR 215 H 0.27 0.23 -0.23 -0.55 8.28 8.00 2z2dA12 THR 215 HA 0.22 0.10 0.36 -0.75 4.39 4.32 2z2dA12 THR 215 HB 0.76 0.03 -0.05 -0.04 4.32 5.02 2z2dA12 THR 215 HG23 0.25 0.01 -0.23 -0.04 1.22 1.21 2z2dA12 ALA 216 H 0.20 0.73 -0.08 -0.55 8.40 8.70 2z2dA12 ALA 216 HA 0.30 -0.00 0.30 -0.75 4.34 4.18 2z2dA12 ALA 216 HB3 -0.15 -0.02 -0.03 -0.04 1.41 1.17 2z2dA12 VAL 217 H -0.19 0.60 -0.34 -0.55 8.24 7.75 2z2dA12 VAL 217 HA -0.17 0.01 0.40 -0.75 4.13 3.62 2z2dA12 VAL 217 HB -0.27 0.11 0.11 -0.04 2.12 2.02 2z2dA12 VAL 217 HG13 -0.29 0.03 -0.01 -0.04 0.97 0.66 2z2dA12 VAL 217 HG23 -1.52 -0.08 -0.00 -0.04 0.95 -0.69 2z2dA12 HIS 218 H 0.16 0.33 -0.28 -0.55 8.41 8.07 2z2dA12 HIS 218 HA 0.17 0.10 0.47 -0.75 4.63 4.62 2z2dA12 HIS 218 HB2 0.10 0.07 0.08 -0.04 3.26 3.47 2z2dA12 HIS 218 HB3 0.10 -0.02 0.05 -0.04 3.20 3.29 2z2dA12 HIS 218 HD2 0.14 -0.05 0.06 -0.04 6.97 7.08 2z2dA12 HIS 218 HE1 0.16 -0.14 -0.17 -0.04 7.75 7.54 2z2dA12 GLU 219 H 0.15 0.60 -0.13 -0.55 8.60 8.67 2z2dA12 GLU 219 HA 0.03 0.00 0.23 -0.75 4.29 3.80 2z2dA12 GLU 219 HB2 0.18 0.04 0.01 -0.04 2.09 2.28 2z2dA12 GLU 219 HB3 0.03 0.05 -0.15 -0.04 1.99 1.89 2z2dA12 GLU 219 HG2 -0.14 0.09 -0.24 -0.04 2.34 2.01 2z2dA12 GLU 219 HG3 -0.84 -0.06 -0.20 -0.04 2.34 1.19 2z2dA12 ILE 220 H 0.03 0.44 -0.29 -0.55 8.25 7.88 2z2dA12 ILE 220 HA -0.10 0.07 0.42 -0.75 4.18 3.82 2z2dA12 ILE 220 HB -0.37 -0.01 -0.07 -0.04 1.89 1.40 2z2dA12 ILE 220 HG12 -0.00 0.10 0.22 -0.04 1.49 1.77 2z2dA12 ILE 220 HG13 0.12 0.11 -0.03 -0.04 1.21 1.36 2z2dA12 ILE 220 HG23 -0.40 0.01 -0.04 -0.04 0.93 0.45 2z2dA12 ILE 220 HD13 -0.34 -0.04 -0.16 -0.04 0.88 0.30 2z2dA12 GLY 221 H 0.16 0.49 -0.19 -0.55 8.43 8.34 2z2dA12 GLY 221 HA2 -1.27 0.00 0.36 -0.51 4.01 2.60 2z2dA12 GLY 221 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 2z2dA12 HIS 222 H 0.09 0.31 -0.53 -0.55 8.41 7.73 2z2dA12 HIS 222 HA -0.06 0.01 0.35 -0.75 4.63 4.18 2z2dA12 HIS 222 HB2 0.01 0.09 0.08 -0.04 3.26 3.41 2z2dA12 HIS 222 HB3 0.02 0.11 -0.18 -0.04 3.20 3.10 2z2dA12 HIS 222 HD2 -0.06 0.02 -0.07 -0.04 6.97 6.82 2z2dA12 HIS 222 HE1 0.24 -0.09 0.01 -0.04 7.75 7.87 2z2dA12 SER 223 H -0.01 0.19 -0.26 -0.55 8.46 7.83 2z2dA12 SER 223 HA 0.03 0.17 0.45 -0.75 4.49 4.39 2z2dA12 SER 223 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 2z2dA12 SER 223 HB3 -0.07 0.05 0.16 -0.04 3.93 4.03 2z2dA12 LEU 224 H -0.27 0.39 -0.18 -0.55 8.37 7.77 2z2dA12 LEU 224 HA -0.16 -0.09 0.24 -0.75 4.35 3.58 2z2dA12 LEU 224 HB2 -0.62 0.22 0.20 -0.04 1.64 1.40 2z2dA12 LEU 224 HB3 -0.36 -0.07 -0.00 -0.04 1.64 1.17 2z2dA12 LEU 224 HG -0.80 0.16 -0.09 -0.04 1.64 0.86 2z2dA12 LEU 224 HD13 -1.53 -0.03 -0.04 -0.04 0.93 -0.72 2z2dA12 LEU 224 HD23 -0.52 -0.04 -0.10 -0.04 0.89 0.19 2z2dA12 GLY 225 H -0.23 0.44 0.05 -0.55 8.43 8.15 2z2dA12 GLY 225 HA2 -0.03 0.13 0.23 -0.51 4.01 3.83 2z2dA12 GLY 225 HA3 -0.05 -0.05 0.67 -0.51 4.01 4.07 2z2dA12 LEU 226 H 0.06 0.04 0.16 -0.55 8.37 8.08 2z2dA12 LEU 226 HA 0.08 -0.05 0.33 -0.75 4.35 3.95 2z2dA12 LEU 226 HB2 0.15 0.02 -0.17 -0.04 1.64 1.60 2z2dA12 LEU 226 HB3 0.07 0.12 0.19 -0.04 1.64 1.98 2z2dA12 LEU 226 HG 0.13 0.00 0.08 -0.04 1.64 1.81 2z2dA12 LEU 226 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 2z2dA12 LEU 226 HD23 0.05 0.01 0.07 -0.04 0.89 0.98 2z2dA12 GLY 227 H 0.06 0.09 0.19 -0.55 8.43 8.22 2z2dA12 GLY 227 HA2 0.10 0.25 0.71 -0.51 4.01 4.57 2z2dA12 GLY 227 HA3 0.13 -0.10 0.45 -0.51 4.01 3.98 2z2dA12 HIS 228 H 0.32 0.06 0.10 -0.55 8.41 8.35 2z2dA12 HIS 228 HA 0.11 0.27 0.74 -0.75 4.63 4.99 2z2dA12 HIS 228 HB2 0.19 -0.04 0.04 -0.04 3.26 3.41 2z2dA12 HIS 228 HB3 0.21 -0.21 0.10 -0.04 3.20 3.25 2z2dA12 HIS 228 HD2 0.01 0.16 -0.23 -0.04 6.97 6.86 2z2dA12 HIS 228 HE1 -0.13 0.07 -0.03 -0.04 7.75 7.62 2z2dA12 SER 229 H 0.20 0.13 0.10 -0.55 8.46 8.35 2z2dA12 SER 229 HA 0.04 0.25 0.50 -0.75 4.49 4.53 2z2dA12 SER 229 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 2z2dA12 SER 229 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 2z2dA12 SER 230 H 0.14 0.03 0.00 -0.55 8.46 8.09 2z2dA12 SER 230 HA 0.09 0.02 0.25 -0.75 4.49 4.10 2z2dA12 SER 230 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2z2dA12 SER 230 HB3 0.00 0.04 -0.47 -0.04 3.93 3.46 2z2dA12 ASP 231 H -0.57 0.05 -0.23 -0.55 8.40 7.10 2z2dA12 ASP 231 HA -0.88 0.26 0.92 -0.75 4.63 4.18 2z2dA12 ASP 231 HB2 -0.25 -0.02 -0.11 -0.04 2.71 2.29 2z2dA12 ASP 231 HB3 -0.23 -0.06 -0.07 -0.04 2.70 2.30 2z2dA12 PRO 232 HA 0.30 0.09 0.28 -0.51 4.44 4.60 2z2dA12 PRO 232 HB2 0.02 -0.00 0.05 -0.04 2.28 2.31 2z2dA12 PRO 232 HB3 0.13 0.12 0.03 -0.04 2.02 2.25 2z2dA12 PRO 232 HG2 0.05 0.07 0.09 -0.04 2.03 2.20 2z2dA12 PRO 232 HG3 0.28 0.04 0.08 -0.04 2.03 2.38 2z2dA12 PRO 232 HD2 -0.16 0.11 0.24 -0.04 3.68 3.82 2z2dA12 PRO 232 HD3 -0.32 0.19 0.22 -0.04 3.65 3.70 2z2dA12 LYS 233 H -0.07 0.10 -0.06 -0.55 8.42 7.84 2z2dA12 LYS 233 HA -0.04 0.09 0.31 -0.75 4.32 3.92 2z2dA12 LYS 233 HB2 -0.09 0.01 -0.22 -0.04 1.87 1.53 2z2dA12 LYS 233 HB3 -0.06 0.03 0.01 -0.04 1.79 1.72 2z2dA12 LYS 233 HG2 -0.10 0.01 -0.05 -0.04 1.46 1.28 2z2dA12 LYS 233 HG3 -0.13 -0.07 -0.21 -0.04 1.46 1.02 2z2dA12 LYS 233 HD2 -0.09 -0.04 -0.14 -0.04 1.69 1.38 2z2dA12 LYS 233 HD3 -0.08 0.04 -0.06 -0.04 1.68 1.54 2z2dA12 LYS 233 HE2 -0.11 0.04 -0.06 -0.04 2.99 2.82 2z2dA12 LYS 233 HE3 -0.11 -0.03 -0.06 -0.04 2.99 2.75 2z2dA12 ALA 234 H -0.09 0.36 -0.63 -0.55 8.40 7.49 2z2dA12 ALA 234 HA -0.12 -0.15 0.90 -0.75 4.34 4.22 2z2dA12 ALA 234 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 2z2dA12 VAL 235 H -0.17 0.08 0.21 -0.55 8.24 7.82 2z2dA12 VAL 235 HA 0.02 0.13 0.32 -0.75 4.13 3.84 2z2dA12 VAL 235 HB -0.18 0.01 0.20 -0.04 2.12 2.11 2z2dA12 VAL 235 HG13 0.23 -0.00 -0.02 -0.04 0.97 1.14 2z2dA12 VAL 235 HG23 -0.21 0.02 -0.01 -0.04 0.95 0.71 2z2dA12 MET 236 H -0.01 0.68 0.54 -0.55 8.47 9.13 2z2dA12 MET 236 HA -0.37 0.06 0.40 -0.75 4.52 3.84 2z2dA12 MET 236 HB2 0.08 0.26 0.04 -0.04 2.15 2.50 2z2dA12 MET 236 HB3 0.02 -0.19 -0.41 -0.04 2.03 1.41 2z2dA12 MET 236 HG2 -0.06 -0.24 -0.19 -0.04 2.63 2.10 2z2dA12 MET 236 HG3 -0.35 0.00 -0.05 -0.04 2.56 2.12 2z2dA12 MET 236 HE3 -1.00 0.01 -0.26 -0.04 2.10 0.81 2z2dA12 PHE 237 H 0.16 0.32 0.18 -0.55 8.34 8.44 2z2dA12 PHE 237 HA 0.10 -0.00 0.42 -0.75 4.62 4.39 2z2dA12 PHE 237 HB2 0.00 0.19 0.06 -0.04 3.15 3.36 2z2dA12 PHE 237 HB3 0.00 0.05 0.02 -0.04 3.06 3.10 2z2dA12 PHE 237 HD2 0.02 -0.04 -0.04 -0.04 7.28 7.17 2z2dA12 PHE 237 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 2z2dA12 PHE 237 HZ -0.01 0.08 -0.08 -0.04 7.32 7.27 2z2dA12 PRO 238 HA 0.20 0.11 0.33 -0.51 4.44 4.57 2z2dA12 PRO 238 HB2 -0.33 -0.03 -0.11 -0.04 2.28 1.77 2z2dA12 PRO 238 HB3 -0.07 0.02 0.09 -0.04 2.02 2.01 2z2dA12 PRO 238 HG2 -0.44 0.01 0.06 -0.04 2.03 1.63 2z2dA12 PRO 238 HG3 -0.16 0.10 0.10 -0.04 2.03 2.04 2z2dA12 PRO 238 HD2 -1.53 -0.00 0.17 -0.04 3.68 2.28 2z2dA12 PRO 238 HD3 -0.21 0.16 0.23 -0.04 3.65 3.79 2z2dA12 THR 239 H -0.40 -0.03 -0.54 -0.55 8.28 6.76 2z2dA12 THR 239 HA -0.01 -0.03 0.39 -0.75 4.39 3.98 2z2dA12 THR 239 HB 0.32 -0.04 0.01 -0.04 4.32 4.57 2z2dA12 THR 239 HG23 0.09 0.04 -0.22 -0.04 1.22 1.08 2z2dA12 TYR 240 H 0.11 0.08 0.28 -0.55 8.29 8.21 2z2dA12 TYR 240 HA -0.01 0.08 0.54 -0.75 4.56 4.42 2z2dA12 TYR 240 HB2 -0.04 0.09 0.15 -0.04 3.06 3.22 2z2dA12 TYR 240 HB3 -0.06 -0.03 0.14 -0.04 2.98 2.98 2z2dA12 TYR 240 HD2 -0.10 0.02 -0.27 -0.04 7.15 6.76 2z2dA12 TYR 240 HE2 -0.06 0.00 -0.32 -0.04 6.85 6.43 2z2dA12 LYS 241 H -0.42 0.11 -0.03 -0.55 8.42 7.53 2z2dA12 LYS 241 HA -0.29 -0.05 0.31 -0.75 4.32 3.54 2z2dA12 LYS 241 HB2 -0.08 0.18 0.19 -0.04 1.87 2.11 2z2dA12 LYS 241 HB3 -0.06 0.02 -0.33 -0.04 1.79 1.38 2z2dA12 LYS 241 HG2 -0.29 0.02 -0.14 -0.04 1.46 1.01 2z2dA12 LYS 241 HG3 -0.09 -0.03 -0.06 -0.04 1.46 1.24 2z2dA12 LYS 241 HD2 -0.02 -0.01 -0.16 -0.04 1.69 1.46 2z2dA12 LYS 241 HD3 -0.04 0.07 -0.56 -0.04 1.68 1.11 2z2dA12 LYS 241 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2z2dA12 LYS 241 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.83 2z2dA12 TYR 242 H -0.80 0.11 0.04 -0.55 8.29 7.09 2z2dA12 TYR 242 HA -0.06 -0.06 0.39 -0.75 4.56 4.08 2z2dA12 TYR 242 HB2 0.02 0.05 -0.20 -0.04 3.06 2.89 2z2dA12 TYR 242 HB3 0.00 -0.07 -0.26 -0.04 2.98 2.61 2z2dA12 TYR 242 HD2 0.09 0.01 0.02 -0.04 7.15 7.22 2z2dA12 TYR 242 HE2 0.06 0.03 0.00 -0.04 6.85 6.90 2z2dA12 VAL 243 H 0.08 0.12 0.20 -0.55 8.24 8.10 2z2dA12 VAL 243 HA 0.10 0.08 0.75 -0.75 4.13 4.30 2z2dA12 VAL 243 HB 0.05 0.13 -0.19 -0.04 2.12 2.07 2z2dA12 VAL 243 HG13 0.11 -0.00 0.07 -0.04 0.97 1.10 2z2dA12 VAL 243 HG23 0.11 0.03 -0.13 -0.04 0.95 0.92 2z2dA12 ASP 244 H 0.05 0.17 0.08 -0.55 8.40 8.16 2z2dA12 ASP 244 HA -0.03 -0.01 0.45 -0.75 4.63 4.28 2z2dA12 ASP 244 HB2 -0.01 0.10 0.14 -0.04 2.71 2.91 2z2dA12 ASP 244 HB3 -0.03 -0.00 0.01 -0.04 2.70 2.63 2z2dA12 ILE 245 H -0.24 0.07 0.24 -0.55 8.25 7.77 2z2dA12 ILE 245 HA -1.12 0.22 0.39 -0.75 4.18 2.91 2z2dA12 ILE 245 HB -0.74 0.04 -0.04 -0.04 1.89 1.10 2z2dA12 ILE 245 HG12 -0.83 -0.01 0.03 -0.04 1.49 0.64 2z2dA12 ILE 245 HG13 -0.29 0.05 0.11 -0.04 1.21 1.04 2z2dA12 ILE 245 HG23 -2.27 0.04 0.01 -0.04 0.93 -1.33 2z2dA12 ILE 245 HD13 -0.14 -0.02 0.11 -0.04 0.88 0.80 2z2dA12 ASN 246 H -0.23 -0.06 -0.17 -0.55 8.53 7.53 2z2dA12 ASN 246 HA -0.12 0.26 0.83 -0.75 4.76 4.98 2z2dA12 ASN 246 HB2 -0.12 -0.13 0.07 -0.04 2.88 2.66 2z2dA12 ASN 246 HB3 -0.06 0.07 -0.05 -0.04 2.79 2.70 2z2dA12 ASN 246 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.91 2z2dA12 ASN 246 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 2z2dA12 THR 247 H -0.05 0.03 -0.58 -0.55 8.28 7.13 2z2dA12 THR 247 HA 0.05 0.24 0.81 -0.75 4.39 4.73 2z2dA12 THR 247 HB 0.03 0.05 0.12 -0.04 4.32 4.48 2z2dA12 THR 247 HG23 -0.01 -0.04 -0.18 -0.04 1.22 0.95 2z2dA12 PHE 248 H 0.29 -0.05 -0.27 -0.55 8.34 7.75 2z2dA12 PHE 248 HA -0.01 0.14 0.67 -0.75 4.62 4.66 2z2dA12 PHE 248 HB2 0.00 0.04 0.16 -0.04 3.15 3.30 2z2dA12 PHE 248 HB3 -0.01 0.16 0.03 -0.04 3.06 3.20 2z2dA12 PHE 248 HD2 0.01 -0.02 -0.16 -0.04 7.28 7.07 2z2dA12 PHE 248 HE2 0.07 0.00 -0.04 -0.04 7.38 7.37 2z2dA12 PHE 248 HZ -0.03 0.00 -0.03 -0.04 7.32 7.23 2z2dA12 ARG 249 H -0.73 0.23 0.18 -0.55 8.46 7.58 2z2dA12 ARG 249 HA -0.70 0.01 0.20 -0.75 4.34 3.10 2z2dA12 ARG 249 HB2 -0.13 0.23 0.32 -0.04 1.90 2.28 2z2dA12 ARG 249 HB3 -0.14 -0.05 -0.26 -0.04 1.80 1.30 2z2dA12 ARG 249 HG2 -0.19 -0.07 0.08 -0.04 1.67 1.45 2z2dA12 ARG 249 HG3 -0.11 -0.02 -0.01 -0.04 1.67 1.50 2z2dA12 ARG 249 HD2 -0.10 -0.05 -0.19 -0.04 3.22 2.84 2z2dA12 ARG 249 HD3 -0.16 0.04 -0.67 -0.04 3.22 2.39 2z2dA12 LEU 250 H -0.36 0.19 0.15 -0.55 8.37 7.80 2z2dA12 LEU 250 HA -0.26 0.10 1.00 -0.75 4.35 4.43 2z2dA12 LEU 250 HB2 -0.20 0.07 0.06 -0.04 1.64 1.52 2z2dA12 LEU 250 HB3 -0.31 0.01 0.08 -0.04 1.64 1.38 2z2dA12 LEU 250 HG -0.17 0.12 0.01 -0.04 1.64 1.56 2z2dA12 LEU 250 HD13 -0.43 -0.00 -0.04 -0.04 0.93 0.42 2z2dA12 LEU 250 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.70 2z2dA12 SER 251 H -0.14 0.08 0.17 -0.55 8.46 8.02 2z2dA12 SER 251 HA -0.09 0.10 0.63 -0.75 4.49 4.38 2z2dA12 SER 251 HB2 -0.09 0.09 0.05 -0.04 3.95 3.96 2z2dA12 SER 251 HB3 -0.08 0.01 0.16 -0.04 3.93 3.98 2z2dA12 ALA 252 H -0.06 0.19 0.21 -0.55 8.40 8.19 2z2dA12 ALA 252 HA -0.04 0.18 0.34 -0.75 4.34 4.06 2z2dA12 ALA 252 HB3 -0.03 0.05 0.08 -0.04 1.41 1.46 2z2dA12 ASP 253 H -0.04 0.09 0.01 -0.55 8.40 7.91 2z2dA12 ASP 253 HA -0.02 0.14 0.44 -0.75 4.63 4.44 2z2dA12 ASP 253 HB2 -0.03 -0.06 0.10 -0.04 2.71 2.68 2z2dA12 ASP 253 HB3 -0.02 0.09 -0.07 -0.04 2.70 2.65 2z2dA12 ASP 254 H -0.03 -0.05 -0.52 -0.55 8.40 7.25 2z2dA12 ASP 254 HA 0.01 0.13 0.40 -0.75 4.63 4.41 2z2dA12 ASP 254 HB2 -0.03 -0.08 0.08 -0.04 2.71 2.64 2z2dA12 ASP 254 HB3 -0.04 0.10 0.11 -0.04 2.70 2.82 2z2dA12 ILE 255 H -0.02 0.46 -0.04 -0.55 8.25 8.10 2z2dA12 ILE 255 HA 0.08 0.13 0.47 -0.75 4.18 4.10 2z2dA12 ILE 255 HB 0.02 0.09 0.08 -0.04 1.89 2.03 2z2dA12 ILE 255 HG12 -0.04 0.08 0.21 -0.04 1.49 1.70 2z2dA12 ILE 255 HG13 -0.01 0.12 0.06 -0.04 1.21 1.35 2z2dA12 ILE 255 HG23 -0.09 -0.02 0.01 -0.04 0.93 0.78 2z2dA12 ILE 255 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.76 2z2dA12 ARG 256 H 0.00 0.42 -0.26 -0.55 8.46 8.07 2z2dA12 ARG 256 HA 0.02 0.10 0.45 -0.75 4.34 4.15 2z2dA12 ARG 256 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2z2dA12 ARG 256 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 2z2dA12 ARG 256 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 2z2dA12 ARG 256 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 2z2dA12 ARG 256 HD2 -0.01 -0.09 -0.09 -0.04 3.22 2.98 2z2dA12 ARG 256 HD3 -0.01 -0.11 -0.35 -0.04 3.22 2.70 2z2dA12 GLY 257 H 0.01 0.48 -0.24 -0.55 8.43 8.12 2z2dA12 GLY 257 HA2 -0.03 0.00 0.43 -0.51 4.01 3.90 2z2dA12 GLY 257 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 2z2dA12 ILE 258 H 0.05 0.44 -0.05 -0.55 8.25 8.13 2z2dA12 ILE 258 HA -0.09 -0.04 0.46 -0.75 4.18 3.76 2z2dA12 ILE 258 HB 0.25 -0.04 0.09 -0.04 1.89 2.14 2z2dA12 ILE 258 HG12 0.17 0.12 0.27 -0.04 1.49 2.00 2z2dA12 ILE 258 HG13 0.24 0.08 -0.05 -0.04 1.21 1.44 2z2dA12 ILE 258 HG23 0.18 0.01 0.08 -0.04 0.93 1.16 2z2dA12 ILE 258 HD13 0.45 -0.07 -0.09 -0.04 0.88 1.13 2z2dA12 GLN 259 H 0.07 0.36 -0.15 -0.55 8.47 8.19 2z2dA12 GLN 259 HA 0.14 0.04 0.50 -0.75 4.36 4.29 2z2dA12 GLN 259 HB2 0.07 -0.12 -0.05 -0.04 2.15 2.01 2z2dA12 GLN 259 HB3 0.10 0.26 -0.07 -0.04 2.02 2.27 2z2dA12 GLN 259 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 2z2dA12 GLN 259 HG3 0.03 -0.07 0.25 -0.04 2.39 2.56 2z2dA12 GLN 259 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 2z2dA12 GLN 259 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.54 2z2dA12 SER 260 H -0.03 0.36 -0.35 -0.55 8.46 7.90 2z2dA12 SER 260 HA -0.02 0.02 0.37 -0.75 4.49 4.11 2z2dA12 SER 260 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 2z2dA12 SER 260 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.98 2z2dA12 LEU 261 H -0.19 0.57 -0.12 -0.55 8.37 8.09 2z2dA12 LEU 261 HA -0.17 -0.09 0.47 -0.75 4.35 3.81 2z2dA12 LEU 261 HB2 -0.59 0.21 0.26 -0.04 1.64 1.48 2z2dA12 LEU 261 HB3 -1.04 -0.05 0.11 -0.04 1.64 0.61 2z2dA12 LEU 261 HG -0.16 -0.03 0.06 -0.04 1.64 1.46 2z2dA12 LEU 261 HD13 -0.18 -0.03 0.00 -0.04 0.93 0.68 2z2dA12 LEU 261 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 2z2dA12 TYR 262 H -0.77 0.38 -0.01 -0.55 8.29 7.35 2z2dA12 TYR 262 HA 0.01 0.01 0.85 -0.75 4.56 4.68 2z2dA12 TYR 262 HB2 0.03 -0.04 -0.16 -0.04 3.06 2.84 2z2dA12 TYR 262 HB3 0.01 -0.07 0.04 -0.04 2.98 2.91 2z2dA12 TYR 262 HD2 0.02 0.01 0.10 -0.04 7.15 7.25 2z2dA12 TYR 262 HE2 0.03 -0.04 0.05 -0.04 6.85 6.85 2z2dA12 GLY 263 H 0.08 0.03 0.03 -0.55 8.43 8.02 2z2dA12 GLY 263 HA2 0.04 -0.01 0.14 -0.51 4.01 3.67 2z2dA12 GLY 263 HA3 0.08 0.01 0.28 -0.51 4.01 3.87