============================================================================= 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 10.966 1.472 0.365 -99.200 -91.000 TRP6 4 1.020 10.318 1.357 2.654 -99.200 -91.000 HIS 7 0.900 23.190 -1.068 -5.356 -99.200 -91.000 TYR 8 0.840 18.548 -4.948 -10.566 -99.200 -91.000 TYR 11 0.840 16.625 1.888 -20.637 -99.200 -91.000 TYR 16 0.840 15.942 -3.068 -30.395 -99.200 -91.000 TYR 27 0.840 29.029 2.852 -28.890 -99.200 -91.000 PHE 33 1.000 20.842 2.766 -18.324 -99.200 -91.000 TRP 36 1.040 22.246 10.018 -16.190 -99.200 -91.000 TRP6 36 1.020 21.888 11.792 -14.638 -99.200 -91.000 PHE 44 1.000 21.410 3.977 -12.838 -99.200 -91.000 PHE 58 1.000 12.690 5.442 -29.199 -99.200 -91.000 HIS 63 0.900 1.906 10.582 -23.398 -99.200 -91.000 PHE 66 1.000 4.277 20.263 -21.333 -99.200 -91.000 HIS 67 0.900 -4.340 20.009 -25.533 -99.200 -91.000 PHE 69 1.000 6.498 16.809 -27.219 -99.200 -91.000 HIS 78 0.900 6.926 13.379 -21.675 -99.200 -91.000 PHE 80 1.000 4.389 11.421 -17.162 -99.200 -91.000 HIS 91 0.900 6.115 11.539 -26.227 -99.200 -91.000 PHE 92 1.000 13.445 9.227 -25.454 -99.200 -91.000 PHE 97 1.000 12.402 15.987 -39.864 -99.200 -91.000 TRP 98 1.040 14.284 11.495 -32.803 -99.200 -91.000 TRP6 98 1.020 14.786 11.987 -30.550 -99.200 -91.000 HIS 101 0.900 29.507 9.160 -34.959 -99.200 -91.000 PHE 108 1.000 25.975 10.833 -24.101 -99.200 -91.000 HIS 113 0.900 16.671 16.940 -19.804 -99.200 -91.000 HIS 117 0.900 13.230 15.284 -16.047 -99.200 -91.000 HIS 123 0.900 15.666 18.953 -14.291 -99.200 -91.000 PHE 132 1.000 19.999 23.706 -20.236 -99.200 -91.000 TYR 135 0.840 17.216 20.516 -28.292 -99.200 -91.000 TYR 137 0.840 21.300 23.512 -32.265 -99.200 -91.000 PHE 143 1.000 26.686 14.290 -21.383 -99.200 -91.000 TYR 157 0.840 20.626 9.860 -4.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z2dA1 GLY 106 HA2 0.00 -0.05 0.12 -0.51 4.01 3.58 2z2dA1 GLY 106 HA3 0.01 -0.02 0.11 -0.51 4.01 3.60 2z2dA1 PRO 107 HA 0.02 0.07 0.43 -0.51 4.44 4.44 2z2dA1 PRO 107 HB2 0.09 0.01 0.04 -0.04 2.28 2.38 2z2dA1 PRO 107 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2z2dA1 PRO 107 HG2 0.05 0.02 0.14 -0.04 2.03 2.19 2z2dA1 PRO 107 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 2z2dA1 PRO 107 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 2z2dA1 PRO 107 HD3 0.02 0.09 0.13 -0.04 3.65 3.85 2z2dA1 VAL 108 H 0.01 0.24 0.24 -0.55 8.24 8.18 2z2dA1 VAL 108 HA 0.10 0.09 0.87 -0.75 4.13 4.44 2z2dA1 VAL 108 HB 0.02 0.06 0.15 -0.04 2.12 2.30 2z2dA1 VAL 108 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 2z2dA1 VAL 108 HG23 0.04 0.01 -0.10 -0.04 0.95 0.87 2z2dA1 TRP 109 H 0.23 0.21 -0.11 -0.55 7.97 7.75 2z2dA1 TRP 109 HA 0.02 0.11 0.52 -0.75 4.62 4.53 2z2dA1 TRP 109 HB2 0.02 0.02 -0.35 -0.04 3.23 2.87 2z2dA1 TRP 109 HB3 0.02 -0.03 0.09 -0.04 3.23 3.27 2z2dA1 TRP 109 HD1 0.02 0.05 0.01 -0.04 7.22 7.26 2z2dA1 TRP 109 HE1 0.02 0.01 -0.00 -0.04 10.20 10.19 2z2dA1 TRP 109 HE3 0.01 -0.02 -0.03 -0.04 7.59 7.52 2z2dA1 TRP 109 HZ2 0.02 0.00 0.00 -0.04 7.44 7.42 2z2dA1 TRP 109 HZ3 0.01 -0.02 -0.00 -0.04 7.13 7.07 2z2dA1 TRP 109 HH2 0.01 -0.02 0.00 -0.04 7.19 7.15 2z2dA1 ARG 110 H 0.24 0.23 0.13 -0.55 8.46 8.50 2z2dA1 ARG 110 HA 0.07 0.18 0.98 -0.75 4.34 4.82 2z2dA1 ARG 110 HB2 0.13 0.06 0.03 -0.04 1.90 2.08 2z2dA1 ARG 110 HB3 0.14 -0.06 0.15 -0.04 1.80 1.99 2z2dA1 ARG 110 HG2 0.12 0.05 -0.16 -0.04 1.67 1.64 2z2dA1 ARG 110 HG3 0.14 -0.09 -0.03 -0.04 1.67 1.66 2z2dA1 ARG 110 HD2 0.19 0.12 0.05 -0.04 3.22 3.54 2z2dA1 ARG 110 HD3 0.15 -0.01 0.02 -0.04 3.22 3.34 2z2dA1 LYS 111 H 0.06 0.16 0.06 -0.55 8.42 8.15 2z2dA1 LYS 111 HA 0.05 0.16 0.65 -0.75 4.32 4.42 2z2dA1 LYS 111 HB2 0.01 0.01 -0.34 -0.04 1.87 1.50 2z2dA1 LYS 111 HB3 -0.02 0.00 0.09 -0.04 1.79 1.82 2z2dA1 LYS 111 HG2 -0.01 0.02 0.08 -0.04 1.46 1.52 2z2dA1 LYS 111 HG3 -0.04 0.03 0.05 -0.04 1.46 1.45 2z2dA1 LYS 111 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.65 2z2dA1 LYS 111 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 2z2dA1 LYS 111 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 2z2dA1 LYS 111 HE3 0.09 0.08 0.08 -0.04 2.99 3.19 2z2dA1 HIS 112 H 0.10 0.13 -0.05 -0.55 8.41 8.05 2z2dA1 HIS 112 HA -0.02 0.17 0.58 -0.75 4.63 4.59 2z2dA1 HIS 112 HB2 -0.01 0.23 0.00 -0.04 3.26 3.45 2z2dA1 HIS 112 HB3 0.03 -0.15 -0.02 -0.04 3.20 3.01 2z2dA1 HIS 112 HD2 0.04 -0.06 -0.06 -0.04 6.97 6.85 2z2dA1 HIS 112 HE1 -0.03 0.05 0.08 -0.04 7.75 7.81 2z2dA1 TYR 113 H 0.19 0.07 0.14 -0.55 8.29 8.14 2z2dA1 TYR 113 HA -0.20 0.29 0.88 -0.75 4.56 4.77 2z2dA1 TYR 113 HB2 -0.02 0.01 0.05 -0.04 3.06 3.05 2z2dA1 TYR 113 HB3 0.03 -0.06 0.16 -0.04 2.98 3.07 2z2dA1 TYR 113 HD2 -0.02 -0.02 -0.09 -0.04 7.15 6.97 2z2dA1 TYR 113 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.65 2z2dA1 ILE 114 H -0.29 0.70 0.31 -0.55 8.25 8.42 2z2dA1 ILE 114 HA -0.09 0.12 0.93 -0.75 4.18 4.39 2z2dA1 ILE 114 HB 0.22 -0.05 -0.04 -0.04 1.89 1.98 2z2dA1 ILE 114 HG12 0.13 0.34 -0.20 -0.04 1.49 1.72 2z2dA1 ILE 114 HG13 0.39 0.05 -0.18 -0.04 1.21 1.43 2z2dA1 ILE 114 HG23 0.04 0.02 0.03 -0.04 0.93 0.98 2z2dA1 ILE 114 HD13 0.06 -0.05 -0.39 -0.04 0.88 0.46 2z2dA1 THR 115 H -0.06 0.10 0.22 -0.55 8.28 7.99 2z2dA1 THR 115 HA -0.14 0.41 1.03 -0.75 4.39 4.94 2z2dA1 THR 115 HB 0.02 0.06 0.13 -0.04 4.32 4.49 2z2dA1 THR 115 HG23 0.07 0.04 -0.06 -0.04 1.22 1.23 2z2dA1 TYR 116 H 0.10 0.46 0.45 -0.55 8.29 8.75 2z2dA1 TYR 116 HA 0.04 0.35 0.77 -0.75 4.56 4.97 2z2dA1 TYR 116 HB2 0.24 0.05 -0.21 -0.04 3.06 3.11 2z2dA1 TYR 116 HB3 0.10 -0.08 -0.19 -0.04 2.98 2.76 2z2dA1 TYR 116 HD2 0.12 -0.04 -0.29 -0.04 7.15 6.90 2z2dA1 TYR 116 HE2 -0.02 -0.06 -0.25 -0.04 6.85 6.49 2z2dA1 ARG 117 H -0.78 0.61 0.29 -0.55 8.46 8.03 2z2dA1 ARG 117 HA 0.08 0.24 0.92 -0.75 4.34 4.83 2z2dA1 ARG 117 HB2 -0.08 -0.03 -0.28 -0.04 1.90 1.47 2z2dA1 ARG 117 HB3 -0.14 -0.07 -0.04 -0.04 1.80 1.51 2z2dA1 ARG 117 HG2 0.01 0.13 0.13 -0.04 1.67 1.90 2z2dA1 ARG 117 HG3 -0.01 -0.00 -0.16 -0.04 1.67 1.46 2z2dA1 ARG 117 HD2 -0.07 -0.06 -0.16 -0.04 3.22 2.89 2z2dA1 ARG 117 HD3 -0.05 0.09 -0.15 -0.04 3.22 3.07 2z2dA1 ILE 118 H 0.13 0.28 0.22 -0.55 8.25 8.34 2z2dA1 ILE 118 HA 0.06 0.08 0.94 -0.75 4.18 4.51 2z2dA1 ILE 118 HB 0.32 0.01 0.11 -0.04 1.89 2.29 2z2dA1 ILE 118 HG12 0.26 -0.06 -0.05 -0.04 1.49 1.60 2z2dA1 ILE 118 HG13 0.39 0.02 -0.01 -0.04 1.21 1.58 2z2dA1 ILE 118 HG23 0.32 -0.01 -0.13 -0.04 0.93 1.06 2z2dA1 ILE 118 HD13 0.23 0.01 -0.13 -0.04 0.88 0.94 2z2dA1 ASN 119 H 0.07 0.36 0.27 -0.55 8.53 8.69 2z2dA1 ASN 119 HA -0.03 0.14 0.19 -0.75 4.76 4.31 2z2dA1 ASN 119 HB2 0.20 0.19 0.29 -0.04 2.88 3.53 2z2dA1 ASN 119 HB3 0.35 -0.17 0.14 -0.04 2.79 3.06 2z2dA1 ASN 119 HD21 -0.04 0.22 0.02 -0.04 7.03 7.20 2z2dA1 ASN 119 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 2z2dA1 ASN 120 H -0.03 0.10 0.15 -0.55 8.53 8.20 2z2dA1 ASN 120 HA -0.43 0.19 0.44 -0.75 4.76 4.20 2z2dA1 ASN 120 HB2 -0.10 -0.06 0.13 -0.04 2.88 2.81 2z2dA1 ASN 120 HB3 -0.13 0.08 0.17 -0.04 2.79 2.87 2z2dA1 ASN 120 HD21 -0.04 -0.04 0.10 -0.04 7.03 7.01 2z2dA1 ASN 120 HD22 -0.05 0.05 0.04 -0.04 7.74 7.74 2z2dA1 TYR 121 H -0.25 0.89 -0.39 -0.55 8.29 7.99 2z2dA1 TYR 121 HA -0.12 -0.07 0.13 -0.75 4.56 3.75 2z2dA1 TYR 121 HB2 -0.08 0.22 0.01 -0.04 3.06 3.17 2z2dA1 TYR 121 HB3 -0.08 -0.20 0.13 -0.04 2.98 2.79 2z2dA1 TYR 121 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 2z2dA1 TYR 121 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 2z2dA1 THR 122 H -0.34 -0.13 -0.79 -0.55 8.28 6.48 2z2dA1 THR 122 HA -0.49 -0.03 0.20 -0.75 4.39 3.31 2z2dA1 THR 122 HB -0.99 -0.03 0.04 -0.04 4.32 3.31 2z2dA1 THR 122 HG23 -1.37 0.03 -0.46 -0.04 1.22 -0.62 2z2dA1 PRO 123 HA -0.05 0.19 0.55 -0.51 4.44 4.61 2z2dA1 PRO 123 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.21 2z2dA1 PRO 123 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 2z2dA1 PRO 123 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 2z2dA1 PRO 123 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2z2dA1 PRO 123 HD2 -0.22 0.01 0.20 -0.04 3.68 3.63 2z2dA1 PRO 123 HD3 -0.12 0.10 0.12 -0.04 3.65 3.72 2z2dA1 ASP 124 H -0.09 -0.04 -0.02 -0.55 8.40 7.69 2z2dA1 ASP 124 HA -0.00 0.19 0.79 -0.75 4.63 4.85 2z2dA1 ASP 124 HB2 0.06 0.00 -0.03 -0.04 2.71 2.71 2z2dA1 ASP 124 HB3 0.05 0.05 0.07 -0.04 2.70 2.83 2z2dA1 MET 125 H -0.13 -0.00 0.02 -0.55 8.47 7.81 2z2dA1 MET 125 HA -0.02 -0.04 0.34 -0.75 4.52 4.05 2z2dA1 MET 125 HB2 -0.39 -0.03 0.03 -0.04 2.15 1.71 2z2dA1 MET 125 HB3 -0.32 0.10 -0.17 -0.04 2.03 1.60 2z2dA1 MET 125 HG2 -0.06 -0.04 -0.06 -0.04 2.63 2.43 2z2dA1 MET 125 HG3 -0.03 0.01 -0.09 -0.04 2.56 2.41 2z2dA1 MET 125 HE3 -1.08 0.01 -0.14 -0.04 2.10 0.84 2z2dA1 ASN 126 H -0.01 0.03 0.17 -0.55 8.53 8.17 2z2dA1 ASN 126 HA -0.03 0.28 0.47 -0.75 4.76 4.73 2z2dA1 ASN 126 HB2 0.01 -0.06 0.17 -0.04 2.88 2.95 2z2dA1 ASN 126 HB3 -0.01 -0.19 -0.04 -0.04 2.79 2.51 2z2dA1 ASN 126 HD21 -0.02 -0.04 0.11 -0.04 7.03 7.05 2z2dA1 ASN 126 HD22 -0.00 0.07 0.05 -0.04 7.74 7.82 2z2dA1 ARG 127 H -0.05 0.41 0.25 -0.55 8.46 8.51 2z2dA1 ARG 127 HA -0.09 0.15 0.10 -0.75 4.34 3.74 2z2dA1 ARG 127 HB2 -0.32 -0.05 0.06 -0.04 1.90 1.56 2z2dA1 ARG 127 HB3 -0.86 0.03 0.04 -0.04 1.80 0.96 2z2dA1 ARG 127 HG2 0.05 0.06 0.04 -0.04 1.67 1.78 2z2dA1 ARG 127 HG3 0.02 0.28 0.13 -0.04 1.67 2.06 2z2dA1 ARG 127 HD2 0.01 0.10 0.06 -0.04 3.22 3.35 2z2dA1 ARG 127 HD3 -0.05 -0.13 0.16 -0.04 3.22 3.17 2z2dA1 GLU 128 H -0.08 0.19 0.06 -0.55 8.60 8.22 2z2dA1 GLU 128 HA -0.04 0.11 0.45 -0.75 4.29 4.05 2z2dA1 GLU 128 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 2z2dA1 GLU 128 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.92 2z2dA1 GLU 128 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.35 2z2dA1 GLU 128 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 2z2dA1 ASP 129 H -0.01 0.14 -0.63 -0.55 8.40 7.34 2z2dA1 ASP 129 HA 0.04 0.08 0.45 -0.75 4.63 4.44 2z2dA1 ASP 129 HB2 0.01 0.12 0.09 -0.04 2.71 2.89 2z2dA1 ASP 129 HB3 0.04 -0.06 -0.04 -0.04 2.70 2.59 2z2dA1 VAL 130 H -0.01 0.58 -0.10 -0.55 8.24 8.17 2z2dA1 VAL 130 HA 0.03 -0.06 0.36 -0.75 4.13 3.70 2z2dA1 VAL 130 HB 0.05 0.12 -0.01 -0.04 2.12 2.24 2z2dA1 VAL 130 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 2z2dA1 VAL 130 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 2z2dA1 ASP 131 H 0.01 0.53 -0.23 -0.55 8.40 8.16 2z2dA1 ASP 131 HA 0.03 0.07 0.39 -0.75 4.63 4.37 2z2dA1 ASP 131 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 2z2dA1 ASP 131 HB3 -0.05 0.10 0.09 -0.04 2.70 2.80 2z2dA1 TYR 132 H 0.15 0.45 -0.20 -0.55 8.29 8.14 2z2dA1 TYR 132 HA 0.02 0.09 0.46 -0.75 4.56 4.38 2z2dA1 TYR 132 HB2 -0.00 0.22 0.20 -0.04 3.06 3.44 2z2dA1 TYR 132 HB3 0.01 -0.04 0.10 -0.04 2.98 3.01 2z2dA1 TYR 132 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2z2dA1 TYR 132 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2z2dA1 ALA 133 H 0.17 0.64 -0.05 -0.55 8.40 8.61 2z2dA1 ALA 133 HA 0.28 0.02 0.44 -0.75 4.34 4.32 2z2dA1 ALA 133 HB3 0.13 -0.02 0.00 -0.04 1.41 1.48 2z2dA1 ILE 134 H 0.03 0.56 -0.27 -0.55 8.25 8.02 2z2dA1 ILE 134 HA -0.17 0.02 0.39 -0.75 4.18 3.66 2z2dA1 ILE 134 HB -0.02 0.08 0.08 -0.04 1.89 2.00 2z2dA1 ILE 134 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 2z2dA1 ILE 134 HG13 0.04 -0.05 -0.07 -0.04 1.21 1.10 2z2dA1 ILE 134 HG23 -0.34 -0.01 -0.12 -0.04 0.93 0.43 2z2dA1 ILE 134 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2z2dA1 ARG 135 H 0.01 0.40 -0.38 -0.55 8.46 7.94 2z2dA1 ARG 135 HA 0.12 0.05 0.44 -0.75 4.34 4.20 2z2dA1 ARG 135 HB2 -0.11 0.11 0.28 -0.04 1.90 2.15 2z2dA1 ARG 135 HB3 -0.10 -0.04 -0.02 -0.04 1.80 1.59 2z2dA1 ARG 135 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.59 2z2dA1 ARG 135 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.63 2z2dA1 ARG 135 HD2 -0.05 -0.06 -0.06 -0.04 3.22 3.01 2z2dA1 ARG 135 HD3 -0.16 -0.03 -0.13 -0.04 3.22 2.86 2z2dA1 LYS 136 H 0.04 0.52 -0.10 -0.55 8.42 8.32 2z2dA1 LYS 136 HA 0.09 0.06 0.43 -0.75 4.32 4.14 2z2dA1 LYS 136 HB2 0.25 0.11 0.16 -0.04 1.87 2.34 2z2dA1 LYS 136 HB3 0.38 0.00 0.10 -0.04 1.79 2.23 2z2dA1 LYS 136 HG2 0.36 -0.04 -0.00 -0.04 1.46 1.74 2z2dA1 LYS 136 HG3 0.32 0.01 -0.01 -0.04 1.46 1.74 2z2dA1 LYS 136 HD2 0.14 0.02 0.01 -0.04 1.69 1.82 2z2dA1 LYS 136 HD3 0.10 0.00 0.03 -0.04 1.68 1.77 2z2dA1 LYS 136 HE2 0.20 0.00 0.00 -0.04 2.99 3.16 2z2dA1 LYS 136 HE3 0.27 -0.05 0.00 -0.04 2.99 3.17 2z2dA1 ALA 137 H -0.23 0.44 -0.20 -0.55 8.40 7.86 2z2dA1 ALA 137 HA -0.38 0.03 0.37 -0.75 4.34 3.60 2z2dA1 ALA 137 HB3 -0.44 0.03 -0.03 -0.04 1.41 0.93 2z2dA1 PHE 138 H 0.03 0.41 -0.41 -0.55 8.34 7.82 2z2dA1 PHE 138 HA 0.16 0.05 0.38 -0.75 4.62 4.45 2z2dA1 PHE 138 HB2 -0.04 0.16 0.21 -0.04 3.15 3.44 2z2dA1 PHE 138 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 2z2dA1 PHE 138 HD2 -0.07 0.00 -0.08 -0.04 7.28 7.09 2z2dA1 PHE 138 HE2 -0.85 -0.01 -0.14 -0.04 7.38 6.34 2z2dA1 PHE 138 HZ -0.19 0.02 -0.16 -0.04 7.32 6.95 2z2dA1 GLN 139 H 0.19 0.47 -0.16 -0.55 8.47 8.43 2z2dA1 GLN 139 HA 0.15 0.03 0.46 -0.75 4.36 4.25 2z2dA1 GLN 139 HB2 0.07 -0.04 0.11 -0.04 2.15 2.25 2z2dA1 GLN 139 HB3 0.09 0.10 0.17 -0.04 2.02 2.33 2z2dA1 GLN 139 HG2 0.11 0.17 0.01 -0.04 2.40 2.66 2z2dA1 GLN 139 HG3 0.08 -0.05 -0.25 -0.04 2.39 2.14 2z2dA1 GLN 139 HE21 0.05 0.00 -0.02 -0.04 6.97 6.97 2z2dA1 GLN 139 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.65 2z2dA1 VAL 140 H 0.12 0.38 -0.31 -0.55 8.24 7.88 2z2dA1 VAL 140 HA 0.05 0.04 0.41 -0.75 4.13 3.88 2z2dA1 VAL 140 HB 0.07 0.08 0.12 -0.04 2.12 2.34 2z2dA1 VAL 140 HG13 -0.36 0.01 -0.16 -0.04 0.97 0.42 2z2dA1 VAL 140 HG23 0.16 -0.02 0.00 -0.04 0.95 1.06 2z2dA1 TRP 141 H 0.28 0.41 -0.22 -0.55 7.97 7.90 2z2dA1 TRP 141 HA 0.16 0.08 0.53 -0.75 4.62 4.64 2z2dA1 TRP 141 HB2 0.14 0.05 0.12 -0.04 3.23 3.50 2z2dA1 TRP 141 HB3 0.17 0.01 -0.08 -0.04 3.23 3.29 2z2dA1 TRP 141 HD1 -0.16 -0.02 -0.09 -0.04 7.22 6.91 2z2dA1 TRP 141 HE1 -0.03 0.21 0.25 -0.04 10.20 10.59 2z2dA1 TRP 141 HE3 0.13 0.05 0.02 -0.04 7.59 7.76 2z2dA1 TRP 141 HZ2 0.01 0.10 0.03 -0.04 7.44 7.54 2z2dA1 TRP 141 HZ3 0.07 -0.02 0.04 -0.04 7.13 7.18 2z2dA1 TRP 141 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 2z2dA1 SER 142 H 0.50 0.59 -0.03 -0.55 8.46 8.97 2z2dA1 SER 142 HA 0.05 0.22 0.57 -0.75 4.49 4.58 2z2dA1 SER 142 HB2 0.30 0.14 0.15 -0.04 3.95 4.50 2z2dA1 SER 142 HB3 0.05 -0.05 0.07 -0.04 3.93 3.96 2z2dA1 ASN 143 H 0.13 0.65 0.06 -0.55 8.53 8.83 2z2dA1 ASN 143 HA 0.04 0.03 0.39 -0.75 4.76 4.46 2z2dA1 ASN 143 HB2 0.04 -0.10 0.12 -0.04 2.88 2.90 2z2dA1 ASN 143 HB3 0.06 0.01 0.18 -0.04 2.79 3.00 2z2dA1 ASN 143 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.88 2z2dA1 ASN 143 HD22 0.03 -0.08 -0.04 -0.04 7.74 7.61 2z2dA1 VAL 144 H 0.14 0.10 -1.15 -0.55 8.24 6.78 2z2dA1 VAL 144 HA 0.07 0.09 0.71 -0.75 4.13 4.24 2z2dA1 VAL 144 HB 0.03 -0.09 0.20 -0.04 2.12 2.22 2z2dA1 VAL 144 HG13 -0.03 -0.04 -0.13 -0.04 0.97 0.73 2z2dA1 VAL 144 HG23 0.07 -0.05 0.01 -0.04 0.95 0.94 2z2dA1 THR 145 H 0.13 0.66 -0.14 -0.55 8.28 8.38 2z2dA1 THR 145 HA 0.23 0.13 0.89 -0.75 4.39 4.89 2z2dA1 THR 145 HB 0.24 -0.13 0.03 -0.04 4.32 4.42 2z2dA1 THR 145 HG23 0.49 -0.08 -0.21 -0.04 1.22 1.38 2z2dA1 PRO 146 HA 0.08 0.08 0.32 -0.51 4.44 4.41 2z2dA1 PRO 146 HB2 0.12 0.05 0.09 -0.04 2.28 2.50 2z2dA1 PRO 146 HB3 0.12 -0.11 0.13 -0.04 2.02 2.12 2z2dA1 PRO 146 HG2 0.13 0.04 -0.10 -0.04 2.03 2.05 2z2dA1 PRO 146 HG3 0.37 0.02 -0.65 -0.04 2.03 1.73 2z2dA1 PRO 146 HD2 0.26 0.10 0.15 -0.04 3.68 4.14 2z2dA1 PRO 146 HD3 0.27 0.14 0.16 -0.04 3.65 4.18 2z2dA1 LEU 147 H -0.01 0.10 -0.44 -0.55 8.37 7.47 2z2dA1 LEU 147 HA -0.11 0.09 1.00 -0.75 4.35 4.58 2z2dA1 LEU 147 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.53 2z2dA1 LEU 147 HB3 -0.04 -0.15 -0.08 -0.04 1.64 1.33 2z2dA1 LEU 147 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 2z2dA1 LEU 147 HD13 -0.14 -0.00 -0.09 -0.04 0.93 0.66 2z2dA1 LEU 147 HD23 -0.10 0.02 -0.23 -0.04 0.89 0.54 2z2dA1 LYS 148 H -0.66 0.46 0.31 -0.55 8.42 7.97 2z2dA1 LYS 148 HA -0.74 0.07 0.81 -0.75 4.32 3.71 2z2dA1 LYS 148 HB2 -0.48 -0.02 0.11 -0.04 1.87 1.44 2z2dA1 LYS 148 HB3 -0.27 -0.02 -0.02 -0.04 1.79 1.45 2z2dA1 LYS 148 HG2 -0.11 -0.05 0.02 -0.04 1.46 1.27 2z2dA1 LYS 148 HG3 -0.19 -0.04 0.07 -0.04 1.46 1.26 2z2dA1 LYS 148 HD2 -0.25 0.12 -0.24 -0.04 1.69 1.28 2z2dA1 LYS 148 HD3 -0.13 0.06 -0.10 -0.04 1.68 1.47 2z2dA1 LYS 148 HE2 -0.06 -0.07 -0.05 -0.04 2.99 2.77 2z2dA1 LYS 148 HE3 -0.02 0.13 -0.07 -0.04 2.99 2.99 2z2dA1 PHE 149 H -0.48 0.17 0.19 -0.55 8.34 7.67 2z2dA1 PHE 149 HA -0.28 0.18 0.98 -0.75 4.62 4.74 2z2dA1 PHE 149 HB2 -0.57 -0.06 -0.14 -0.04 3.15 2.34 2z2dA1 PHE 149 HB3 -0.15 -0.01 -0.10 -0.04 3.06 2.76 2z2dA1 PHE 149 HD2 0.11 -0.03 -0.16 -0.04 7.28 7.16 2z2dA1 PHE 149 HE2 0.16 -0.08 -0.36 -0.04 7.38 7.06 2z2dA1 PHE 149 HZ 0.14 0.04 -0.17 -0.04 7.32 7.29 2z2dA1 SER 150 H -0.21 0.61 0.22 -0.55 8.46 8.54 2z2dA1 SER 150 HA -0.23 0.07 0.90 -0.75 4.49 4.48 2z2dA1 SER 150 HB2 -0.12 -0.04 -0.01 -0.04 3.95 3.74 2z2dA1 SER 150 HB3 -0.02 0.00 0.02 -0.04 3.93 3.90 2z2dA1 LYS 151 H -0.15 0.17 0.18 -0.55 8.42 8.06 2z2dA1 LYS 151 HA 0.16 0.17 1.00 -0.75 4.32 4.90 2z2dA1 LYS 151 HB2 0.23 -0.02 -0.05 -0.04 1.87 1.99 2z2dA1 LYS 151 HB3 -0.12 -0.03 0.04 -0.04 1.79 1.65 2z2dA1 LYS 151 HG2 0.15 0.14 -0.24 -0.04 1.46 1.47 2z2dA1 LYS 151 HG3 0.13 -0.06 -0.09 -0.04 1.46 1.40 2z2dA1 LYS 151 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.64 2z2dA1 LYS 151 HD3 0.04 -0.02 -0.24 -0.04 1.68 1.43 2z2dA1 LYS 151 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2z2dA1 LYS 151 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2z2dA1 ILE 152 H 0.13 0.80 0.43 -0.55 8.25 9.07 2z2dA1 ILE 152 HA 0.06 0.12 0.71 -0.75 4.18 4.32 2z2dA1 ILE 152 HB 0.05 -0.19 0.14 -0.04 1.89 1.84 2z2dA1 ILE 152 HG12 0.06 -0.02 -0.07 -0.04 1.49 1.42 2z2dA1 ILE 152 HG13 0.06 0.10 -0.06 -0.04 1.21 1.27 2z2dA1 ILE 152 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 2z2dA1 ILE 152 HD13 0.05 0.01 -0.17 -0.04 0.88 0.73 2z2dA1 ASN 153 H 0.05 0.14 0.06 -0.55 8.53 8.23 2z2dA1 ASN 153 HA 0.03 0.14 0.59 -0.75 4.76 4.78 2z2dA1 ASN 153 HB2 0.09 0.01 -0.21 -0.04 2.88 2.73 2z2dA1 ASN 153 HB3 0.06 -0.01 0.14 -0.04 2.79 2.93 2z2dA1 ASN 153 HD21 0.04 -0.03 0.09 -0.04 7.03 7.09 2z2dA1 ASN 153 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2z2dA1 THR 154 H 0.02 0.21 -0.07 -0.55 8.28 7.90 2z2dA1 THR 154 HA 0.01 0.12 0.58 -0.75 4.39 4.34 2z2dA1 THR 154 HB 0.01 0.02 0.01 -0.04 4.32 4.32 2z2dA1 THR 154 HG23 0.01 0.01 0.04 -0.04 1.22 1.25 2z2dA1 GLY 155 H 0.02 0.05 0.11 -0.55 8.43 8.07 2z2dA1 GLY 155 HA2 0.01 0.13 0.58 -0.51 4.01 4.22 2z2dA1 GLY 155 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 2z2dA1 MET 156 H 0.01 0.08 0.12 -0.55 8.47 8.13 2z2dA1 MET 156 HA -0.01 0.08 0.39 -0.75 4.52 4.22 2z2dA1 MET 156 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 2z2dA1 MET 156 HB3 0.01 0.01 -0.03 -0.04 2.03 1.98 2z2dA1 MET 156 HG2 -0.01 0.16 -0.00 -0.04 2.63 2.73 2z2dA1 MET 156 HG3 -0.03 -0.01 0.08 -0.04 2.56 2.56 2z2dA1 MET 156 HE3 -0.02 0.05 0.07 -0.04 2.10 2.16 2z2dA1 ALA 157 H -0.02 0.24 0.07 -0.55 8.40 8.13 2z2dA1 ALA 157 HA 0.02 0.14 0.71 -0.75 4.34 4.45 2z2dA1 ALA 157 HB3 -0.01 0.03 -0.43 -0.04 1.41 0.95 2z2dA1 ASP 158 H 0.00 -0.04 -0.03 -0.55 8.40 7.79 2z2dA1 ASP 158 HA -0.01 0.12 0.29 -0.75 4.63 4.28 2z2dA1 ASP 158 HB2 0.01 0.06 0.36 -0.04 2.71 3.09 2z2dA1 ASP 158 HB3 0.00 0.11 0.07 -0.04 2.70 2.85 2z2dA1 ILE 159 H 0.02 0.63 0.25 -0.55 8.25 8.60 2z2dA1 ILE 159 HA -0.07 0.37 0.54 -0.75 4.18 4.27 2z2dA1 ILE 159 HB 0.19 -0.10 0.20 -0.04 1.89 2.14 2z2dA1 ILE 159 HG12 -0.06 0.17 -0.04 -0.04 1.49 1.52 2z2dA1 ILE 159 HG13 -0.01 -0.07 -0.00 -0.04 1.21 1.08 2z2dA1 ILE 159 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 2z2dA1 ILE 159 HD13 -0.17 -0.01 -0.03 -0.04 0.88 0.63 2z2dA1 LEU 160 H -0.14 0.40 0.07 -0.55 8.37 8.16 2z2dA1 LEU 160 HA -0.36 0.10 0.94 -0.75 4.35 4.27 2z2dA1 LEU 160 HB2 -0.13 0.20 0.01 -0.04 1.64 1.67 2z2dA1 LEU 160 HB3 -0.14 -0.09 -0.12 -0.04 1.64 1.25 2z2dA1 LEU 160 HG -0.13 -0.05 -0.11 -0.04 1.64 1.31 2z2dA1 LEU 160 HD13 -0.13 -0.00 -0.45 -0.04 0.93 0.30 2z2dA1 LEU 160 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.67 2z2dA1 VAL 161 H -0.36 0.67 0.33 -0.55 8.24 8.32 2z2dA1 VAL 161 HA -0.03 0.16 1.02 -0.75 4.13 4.53 2z2dA1 VAL 161 HB -0.15 -0.05 0.25 -0.04 2.12 2.13 2z2dA1 VAL 161 HG13 -0.59 -0.02 -0.17 -0.04 0.97 0.16 2z2dA1 VAL 161 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.75 2z2dA1 VAL 162 H -0.03 0.67 0.33 -0.55 8.24 8.67 2z2dA1 VAL 162 HA -0.08 0.06 1.01 -0.75 4.13 4.36 2z2dA1 VAL 162 HB -0.05 0.10 0.06 -0.04 2.12 2.18 2z2dA1 VAL 162 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 2z2dA1 VAL 162 HG23 -0.09 0.03 -0.28 -0.04 0.95 0.57 2z2dA1 PHE 163 H 0.22 0.16 0.19 -0.55 8.34 8.35 2z2dA1 PHE 163 HA 0.21 0.09 1.06 -0.75 4.62 5.22 2z2dA1 PHE 163 HB2 -0.05 -0.01 0.19 -0.04 3.15 3.24 2z2dA1 PHE 163 HB3 -0.04 0.04 0.08 -0.04 3.06 3.10 2z2dA1 PHE 163 HD2 -0.29 -0.00 -0.02 -0.04 7.28 6.92 2z2dA1 PHE 163 HE2 -0.48 -0.01 -0.13 -0.04 7.38 6.72 2z2dA1 PHE 163 HZ -0.36 0.02 -0.17 -0.04 7.32 6.77 2z2dA1 ALA 164 H 0.38 0.64 0.38 -0.55 8.40 9.26 2z2dA1 ALA 164 HA 0.05 0.16 0.64 -0.75 4.34 4.43 2z2dA1 ALA 164 HB3 -0.29 0.03 -0.10 -0.04 1.41 1.02 2z2dA1 ARG 165 H -0.02 0.26 0.14 -0.55 8.46 8.29 2z2dA1 ARG 165 HA 0.32 0.09 0.91 -0.75 4.34 4.91 2z2dA1 ARG 165 HB2 0.12 0.14 0.03 -0.04 1.90 2.16 2z2dA1 ARG 165 HB3 0.14 -0.14 0.07 -0.04 1.80 1.83 2z2dA1 ARG 165 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 2z2dA1 ARG 165 HG3 0.06 0.11 -0.02 -0.04 1.67 1.78 2z2dA1 ARG 165 HD2 0.09 -0.04 -0.01 -0.04 3.22 3.21 2z2dA1 ARG 165 HD3 0.05 -0.07 0.07 -0.04 3.22 3.23 2z2dA1 GLY 166 H 0.44 0.23 0.09 -0.55 8.43 8.65 2z2dA1 GLY 166 HA2 -0.13 -0.08 0.30 -0.51 4.01 3.59 2z2dA1 GLY 166 HA3 0.08 0.08 0.25 -0.51 4.01 3.91 2z2dA1 ALA 167 H -0.15 -0.05 0.09 -0.55 8.40 7.74 2z2dA1 ALA 167 HA -0.04 0.13 0.31 -0.75 4.34 3.99 2z2dA1 ALA 167 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 2z2dA1 HIS 168 H 0.04 0.25 0.09 -0.55 8.41 8.25 2z2dA1 HIS 168 HA -0.07 0.15 0.29 -0.75 4.63 4.24 2z2dA1 HIS 168 HB2 -0.07 0.06 0.08 -0.04 3.26 3.28 2z2dA1 HIS 168 HB3 -0.10 0.01 0.07 -0.04 3.20 3.13 2z2dA1 HIS 168 HD2 -0.17 -0.03 -0.16 -0.04 6.97 6.56 2z2dA1 HIS 168 HE1 0.10 0.05 -0.13 -0.04 7.75 7.73 2z2dA1 GLY 169 H -0.41 -0.01 -0.70 -0.55 8.43 6.77 2z2dA1 GLY 169 HA2 -0.36 0.12 0.09 -0.51 4.01 3.35 2z2dA1 GLY 169 HA3 -0.53 0.12 0.65 -0.51 4.01 3.74 2z2dA1 ASP 170 H -0.58 0.30 0.09 -0.55 8.40 7.66 2z2dA1 ASP 170 HA -1.29 0.14 0.27 -0.75 4.63 2.99 2z2dA1 ASP 170 HB2 -1.38 -0.04 -0.00 -0.04 2.71 1.25 2z2dA1 ASP 170 HB3 -2.08 0.04 0.18 -0.04 2.70 0.81 2z2dA1 PHE 171 H -0.51 0.03 -0.33 -0.55 8.34 6.98 2z2dA1 PHE 171 HA -0.13 0.03 0.19 -0.75 4.62 3.95 2z2dA1 PHE 171 HB2 -0.06 0.13 0.24 -0.04 3.15 3.42 2z2dA1 PHE 171 HB3 -0.04 0.03 0.06 -0.04 3.06 3.07 2z2dA1 PHE 171 HD2 -0.05 0.04 -0.06 -0.04 7.28 7.16 2z2dA1 PHE 171 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2z2dA1 PHE 171 HZ -0.06 0.05 -0.03 -0.04 7.32 7.24 2z2dA1 HIS 172 H -0.26 -0.05 -0.22 -0.55 8.41 7.35 2z2dA1 HIS 172 HA -0.08 0.01 0.16 -0.75 4.63 3.97 2z2dA1 HIS 172 HB2 0.01 0.16 -0.16 -0.04 3.26 3.23 2z2dA1 HIS 172 HB3 -0.01 0.04 0.20 -0.04 3.20 3.39 2z2dA1 HIS 172 HD2 0.01 -0.00 -0.12 -0.04 6.97 6.81 2z2dA1 HIS 172 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.67 2z2dA1 ALA 173 H -0.27 0.45 -0.28 -0.55 8.40 7.75 2z2dA1 ALA 173 HA -0.34 -0.26 0.25 -0.75 4.34 3.23 2z2dA1 ALA 173 HB3 0.01 0.06 -0.25 -0.04 1.41 1.19 2z2dA1 PHE 174 H -0.78 0.01 -0.01 -0.55 8.34 7.01 2z2dA1 PHE 174 HA 0.04 0.16 0.31 -0.75 4.62 4.38 2z2dA1 PHE 174 HB2 -0.03 -0.09 0.17 -0.04 3.15 3.15 2z2dA1 PHE 174 HB3 0.02 0.12 0.15 -0.04 3.06 3.32 2z2dA1 PHE 174 HD2 -0.10 0.11 0.05 -0.04 7.28 7.29 2z2dA1 PHE 174 HE2 -0.21 -0.06 -0.01 -0.04 7.38 7.06 2z2dA1 PHE 174 HZ -0.61 0.04 -0.14 -0.04 7.32 6.58 2z2dA1 ASP 175 H 0.06 0.09 0.13 -0.55 8.40 8.14 2z2dA1 ASP 175 HA 0.06 0.31 0.78 -0.75 4.63 5.02 2z2dA1 ASP 175 HB2 -0.06 0.06 0.05 -0.04 2.71 2.72 2z2dA1 ASP 175 HB3 -0.09 -0.01 -0.06 -0.04 2.70 2.50 2z2dA1 GLY 176 H -0.07 0.07 0.10 -0.55 8.43 7.99 2z2dA1 GLY 176 HA2 -0.05 0.09 0.36 -0.51 4.01 3.90 2z2dA1 GLY 176 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 2z2dA1 LYS 177 H -0.21 -0.04 0.12 -0.55 8.42 7.74 2z2dA1 LYS 177 HA -0.76 0.09 0.62 -0.75 4.32 3.52 2z2dA1 LYS 177 HB2 -0.07 0.02 0.15 -0.04 1.87 1.92 2z2dA1 LYS 177 HB3 -0.23 0.13 0.10 -0.04 1.79 1.75 2z2dA1 LYS 177 HG2 -0.00 0.09 -0.11 -0.04 1.46 1.40 2z2dA1 LYS 177 HG3 -0.07 -0.08 -0.53 -0.04 1.46 0.73 2z2dA1 LYS 177 HD2 -0.07 -0.23 -0.03 -0.04 1.69 1.33 2z2dA1 LYS 177 HD3 -0.07 0.03 -0.13 -0.04 1.68 1.47 2z2dA1 LYS 177 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2z2dA1 LYS 177 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2z2dA1 GLY 178 H -0.31 0.08 0.15 -0.55 8.43 7.79 2z2dA1 GLY 178 HA2 -0.30 0.10 0.32 -0.51 4.01 3.62 2z2dA1 GLY 178 HA3 -0.17 0.09 0.50 -0.51 4.01 3.91 2z2dA1 GLY 179 H -0.16 0.11 0.09 -0.55 8.43 7.93 2z2dA1 GLY 179 HA2 -0.21 0.03 0.35 -0.51 4.01 3.68 2z2dA1 GLY 179 HA3 -0.22 -0.05 0.32 -0.51 4.01 3.56 2z2dA1 ILE 180 H -0.31 0.01 0.20 -0.55 8.25 7.59 2z2dA1 ILE 180 HA -0.37 0.09 0.41 -0.75 4.18 3.55 2z2dA1 ILE 180 HB -0.28 0.02 0.15 -0.04 1.89 1.75 2z2dA1 ILE 180 HG12 -1.60 -0.06 0.04 -0.04 1.49 -0.17 2z2dA1 ILE 180 HG13 -0.90 0.04 -0.11 -0.04 1.21 0.20 2z2dA1 ILE 180 HG23 -0.10 0.01 0.10 -0.04 0.93 0.91 2z2dA1 ILE 180 HD13 -0.83 -0.04 -0.30 -0.04 0.88 -0.33 2z2dA1 LEU 181 H -0.24 0.04 0.24 -0.55 8.37 7.86 2z2dA1 LEU 181 HA -0.40 0.23 0.91 -0.75 4.35 4.33 2z2dA1 LEU 181 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 2z2dA1 LEU 181 HB3 0.24 -0.06 -0.06 -0.04 1.64 1.72 2z2dA1 LEU 181 HG -0.33 0.08 -0.22 -0.04 1.64 1.14 2z2dA1 LEU 181 HD13 0.28 -0.04 -0.08 -0.04 0.93 1.05 2z2dA1 LEU 181 HD23 -0.89 0.04 -0.09 -0.04 0.89 -0.09 2z2dA1 ALA 182 H -0.15 0.22 0.28 -0.55 8.40 8.20 2z2dA1 ALA 182 HA -0.25 0.18 0.58 -0.75 4.34 4.09 2z2dA1 ALA 182 HB3 -0.79 0.02 -0.24 -0.04 1.41 0.35 2z2dA1 HIS 183 H -0.21 0.35 0.30 -0.55 8.41 8.30 2z2dA1 HIS 183 HA -0.29 0.17 0.64 -0.75 4.63 4.40 2z2dA1 HIS 183 HB2 -0.24 0.09 0.14 -0.04 3.26 3.22 2z2dA1 HIS 183 HB3 -0.14 -0.01 -0.19 -0.04 3.20 2.82 2z2dA1 HIS 183 HD2 -0.30 0.05 -0.05 -0.04 6.97 6.62 2z2dA1 HIS 183 HE1 0.62 -0.02 -0.11 -0.04 7.75 8.20 2z2dA1 ALA 184 H -0.40 0.27 0.21 -0.55 8.40 7.94 2z2dA1 ALA 184 HA -0.18 0.23 1.06 -0.75 4.34 4.69 2z2dA1 ALA 184 HB3 -0.08 0.04 -0.12 -0.04 1.41 1.21 2z2dA1 PHE 185 H 0.11 0.54 0.24 -0.55 8.34 8.67 2z2dA1 PHE 185 HA -0.15 0.10 0.82 -0.75 4.62 4.63 2z2dA1 PHE 185 HB2 -0.12 0.06 0.24 -0.04 3.15 3.28 2z2dA1 PHE 185 HB3 -0.08 -0.07 0.21 -0.04 3.06 3.08 2z2dA1 PHE 185 HD2 -0.23 0.01 -0.06 -0.04 7.28 6.97 2z2dA1 PHE 185 HE2 -0.12 -0.05 -0.06 -0.04 7.38 7.11 2z2dA1 PHE 185 HZ 0.02 -0.08 -0.03 -0.04 7.32 7.19 2z2dA1 GLY 186 H 0.12 -0.03 0.15 -0.55 8.43 8.13 2z2dA1 GLY 186 HA2 0.04 0.31 0.63 -0.51 4.01 4.48 2z2dA1 GLY 186 HA3 0.04 -0.05 0.40 -0.51 4.01 3.89 2z2dA1 PRO 187 HA 0.02 0.18 0.24 -0.51 4.44 4.37 2z2dA1 PRO 187 HB2 0.02 -0.05 0.17 -0.04 2.28 2.37 2z2dA1 PRO 187 HB3 0.03 0.06 0.17 -0.04 2.02 2.24 2z2dA1 PRO 187 HG2 0.04 -0.01 0.10 -0.04 2.03 2.11 2z2dA1 PRO 187 HG3 0.03 0.18 0.11 -0.04 2.03 2.31 2z2dA1 PRO 187 HD2 0.03 0.00 0.16 -0.04 3.68 3.84 2z2dA1 PRO 187 HD3 0.04 0.21 0.23 -0.04 3.65 4.08 2z2dA1 GLY 188 H 0.01 0.18 0.13 -0.55 8.43 8.20 2z2dA1 GLY 188 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2z2dA1 GLY 188 HA3 -0.01 0.08 0.82 -0.51 4.01 4.39 2z2dA1 SER 189 H -0.03 0.21 0.24 -0.55 8.46 8.33 2z2dA1 SER 189 HA -0.02 0.24 0.54 -0.75 4.49 4.50 2z2dA1 SER 189 HB2 -0.01 0.06 0.09 -0.04 3.95 4.04 2z2dA1 SER 189 HB3 -0.02 -0.01 -0.29 -0.04 3.93 3.57 2z2dA1 GLY 190 H -0.03 0.12 0.10 -0.55 8.43 8.07 2z2dA1 GLY 190 HA2 -0.05 0.03 0.38 -0.51 4.01 3.86 2z2dA1 GLY 190 HA3 -0.05 -0.05 0.31 -0.51 4.01 3.71 2z2dA1 ILE 191 H -0.09 0.09 0.32 -0.55 8.25 8.02 2z2dA1 ILE 191 HA -0.14 0.01 0.21 -0.75 4.18 3.51 2z2dA1 ILE 191 HB -0.14 -0.01 0.17 -0.04 1.89 1.87 2z2dA1 ILE 191 HG12 -0.15 -0.01 0.02 -0.04 1.49 1.31 2z2dA1 ILE 191 HG13 -0.16 -0.01 0.03 -0.04 1.21 1.03 2z2dA1 ILE 191 HG23 -0.32 -0.01 -0.16 -0.04 0.93 0.40 2z2dA1 ILE 191 HD13 -0.29 -0.01 -0.03 -0.04 0.88 0.52 2z2dA1 GLY 192 H -0.09 0.28 -0.12 -0.55 8.43 7.96 2z2dA1 GLY 192 HA2 -0.07 -0.12 0.38 -0.51 4.01 3.69 2z2dA1 GLY 192 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 2z2dA1 GLY 193 H 0.03 0.09 0.20 -0.55 8.43 8.20 2z2dA1 GLY 193 HA2 -0.00 0.18 0.24 -0.51 4.01 3.92 2z2dA1 GLY 193 HA3 -0.03 0.12 0.45 -0.51 4.01 4.04 2z2dA1 ASP 194 H -0.09 0.39 -0.02 -0.55 8.40 8.13 2z2dA1 ASP 194 HA -0.10 0.11 1.06 -0.75 4.63 4.95 2z2dA1 ASP 194 HB2 -0.16 -0.09 0.08 -0.04 2.71 2.50 2z2dA1 ASP 194 HB3 -0.12 -0.07 0.16 -0.04 2.70 2.63 2z2dA1 ALA 195 H -0.06 0.52 0.47 -0.55 8.40 8.78 2z2dA1 ALA 195 HA -0.12 0.20 1.15 -0.75 4.34 4.82 2z2dA1 ALA 195 HB3 -0.18 -0.05 -0.07 -0.04 1.41 1.07 2z2dA1 HIS 196 H -0.00 0.65 0.39 -0.55 8.41 8.91 2z2dA1 HIS 196 HA 0.06 0.45 1.10 -0.75 4.63 5.48 2z2dA1 HIS 196 HB2 0.03 0.03 -0.08 -0.04 3.26 3.21 2z2dA1 HIS 196 HB3 0.34 0.00 -0.03 -0.04 3.20 3.46 2z2dA1 HIS 196 HD2 0.22 0.05 -0.39 -0.04 6.97 6.80 2z2dA1 HIS 196 HE1 -0.17 -0.12 -0.31 -0.04 7.75 7.10 2z2dA1 PHE 197 H 0.45 0.44 0.42 -0.55 8.34 9.10 2z2dA1 PHE 197 HA 0.16 0.22 1.20 -0.75 4.62 5.45 2z2dA1 PHE 197 HB2 -0.16 -0.12 0.08 -0.04 3.15 2.91 2z2dA1 PHE 197 HB3 0.16 0.12 0.00 -0.04 3.06 3.31 2z2dA1 PHE 197 HD2 -0.12 0.16 -0.11 -0.04 7.28 7.17 2z2dA1 PHE 197 HE2 -0.10 0.01 -0.25 -0.04 7.38 7.00 2z2dA1 PHE 197 HZ -0.08 0.08 -0.18 -0.04 7.32 7.09 2z2dA1 ASP 198 H 0.32 0.57 0.17 -0.55 8.40 8.91 2z2dA1 ASP 198 HA 0.48 0.27 0.54 -0.75 4.63 5.18 2z2dA1 ASP 198 HB2 0.01 -0.12 0.04 -0.04 2.71 2.60 2z2dA1 ASP 198 HB3 -0.18 -0.02 0.07 -0.04 2.70 2.52 2z2dA1 GLU 199 H 0.44 0.85 0.46 -0.55 8.60 9.80 2z2dA1 GLU 199 HA 0.52 0.02 -0.22 -0.75 4.29 3.86 2z2dA1 GLU 199 HB2 0.29 -0.05 -0.04 -0.04 2.09 2.25 2z2dA1 GLU 199 HB3 0.19 -0.03 -0.12 -0.04 1.99 1.98 2z2dA1 GLU 199 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 2z2dA1 GLU 199 HG3 0.08 0.07 -0.09 -0.04 2.34 2.35 2z2dA1 ASP 200 H 0.21 0.02 -0.17 -0.55 8.40 7.91 2z2dA1 ASP 200 HA 0.11 0.01 0.34 -0.75 4.63 4.34 2z2dA1 ASP 200 HB2 0.11 -0.14 0.11 -0.04 2.71 2.75 2z2dA1 ASP 200 HB3 0.03 0.19 0.07 -0.04 2.70 2.94 2z2dA1 GLU 201 H 0.02 -0.03 -0.43 -0.55 8.60 7.62 2z2dA1 GLU 201 HA -0.68 0.15 0.22 -0.75 4.29 3.23 2z2dA1 GLU 201 HB2 -0.51 -0.26 -0.21 -0.04 2.09 1.08 2z2dA1 GLU 201 HB3 -0.27 -0.02 -0.19 -0.04 1.99 1.47 2z2dA1 GLU 201 HG2 -0.74 0.01 -0.55 -0.04 2.34 1.01 2z2dA1 GLU 201 HG3 -0.61 -0.00 -0.31 -0.04 2.34 1.39 2z2dA1 PHE 202 H -0.93 0.08 0.02 -0.55 8.34 6.96 2z2dA1 PHE 202 HA 0.15 0.22 1.01 -0.75 4.62 5.25 2z2dA1 PHE 202 HB2 0.01 -0.03 0.08 -0.04 3.15 3.16 2z2dA1 PHE 202 HB3 0.05 0.03 0.08 -0.04 3.06 3.18 2z2dA1 PHE 202 HD2 0.00 0.06 -0.00 -0.04 7.28 7.30 2z2dA1 PHE 202 HE2 -0.00 0.04 0.06 -0.04 7.38 7.44 2z2dA1 PHE 202 HZ -0.00 -0.02 0.06 -0.04 7.32 7.32 2z2dA1 TRP 203 H 0.53 0.22 0.08 -0.55 7.97 8.25 2z2dA1 TRP 203 HA 0.10 0.09 0.66 -0.75 4.62 4.71 2z2dA1 TRP 203 HB2 0.08 -0.05 -0.04 -0.04 3.23 3.18 2z2dA1 TRP 203 HB3 0.10 -0.06 -0.14 -0.04 3.23 3.09 2z2dA1 TRP 203 HD1 0.06 0.34 -0.19 -0.04 7.22 7.40 2z2dA1 TRP 203 HE1 0.10 0.37 -0.40 -0.04 10.20 10.22 2z2dA1 TRP 203 HE3 0.16 -0.07 -0.30 -0.04 7.59 7.33 2z2dA1 TRP 203 HZ2 0.19 -0.04 -0.18 -0.04 7.44 7.36 2z2dA1 TRP 203 HZ3 0.27 -0.06 -0.19 -0.04 7.13 7.11 2z2dA1 TRP 203 HH2 0.34 0.05 -0.15 -0.04 7.19 7.39 2z2dA1 THR 204 H 0.27 0.57 0.16 -0.55 8.28 8.73 2z2dA1 THR 204 HA 0.16 0.17 0.80 -0.75 4.39 4.77 2z2dA1 THR 204 HB 0.10 0.24 -0.54 -0.04 4.32 4.09 2z2dA1 THR 204 HG23 0.10 0.08 -0.37 -0.04 1.22 0.98 2z2dA1 THR 205 H 0.13 0.27 0.14 -0.55 8.28 8.27 2z2dA1 THR 205 HA 0.15 -0.04 0.79 -0.75 4.39 4.52 2z2dA1 THR 205 HB 0.08 0.04 0.01 -0.04 4.32 4.41 2z2dA1 THR 205 HG23 0.09 -0.02 -0.06 -0.04 1.22 1.19 2z2dA1 HIS 206 H 0.12 0.06 0.15 -0.55 8.41 8.19 2z2dA1 HIS 206 HA 0.01 -0.03 0.40 -0.75 4.63 4.26 2z2dA1 HIS 206 HB2 -0.01 -0.05 -0.28 -0.04 3.26 2.88 2z2dA1 HIS 206 HB3 0.00 0.17 0.20 -0.04 3.20 3.53 2z2dA1 HIS 206 HD2 -0.02 -0.05 0.08 -0.04 6.97 6.93 2z2dA1 HIS 206 HE1 -0.06 0.03 -0.01 -0.04 7.75 7.67 2z2dA1 SER 207 H 0.13 0.63 -0.75 -0.55 8.46 7.93 2z2dA1 SER 207 HA 0.09 -0.05 0.22 -0.75 4.49 3.99 2z2dA1 SER 207 HB2 0.00 0.03 -0.34 -0.04 3.95 3.60 2z2dA1 SER 207 HB3 0.01 0.04 -0.16 -0.04 3.93 3.78 2z2dA1 GLY 208 H 0.04 0.11 0.07 -0.55 8.43 8.11 2z2dA1 GLY 208 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 2z2dA1 GLY 208 HA3 0.04 0.22 0.78 -0.51 4.01 4.54 2z2dA1 GLY 209 H 0.05 0.02 -0.08 -0.55 8.43 7.88 2z2dA1 GLY 209 HA2 -0.04 0.06 0.38 -0.51 4.01 3.90 2z2dA1 GLY 209 HA3 0.02 0.20 0.47 -0.51 4.01 4.19 2z2dA1 THR 210 H 0.05 0.27 0.05 -0.55 8.28 8.10 2z2dA1 THR 210 HA 0.19 0.09 0.73 -0.75 4.39 4.64 2z2dA1 THR 210 HB 0.05 0.02 -0.01 -0.04 4.32 4.33 2z2dA1 THR 210 HG23 -0.08 0.06 -0.07 -0.04 1.22 1.08 2z2dA1 ASN 211 H 0.23 0.17 0.17 -0.55 8.53 8.56 2z2dA1 ASN 211 HA 0.25 0.40 0.86 -0.75 4.76 5.52 2z2dA1 ASN 211 HB2 0.19 -0.14 0.09 -0.04 2.88 2.97 2z2dA1 ASN 211 HB3 0.15 0.09 0.01 -0.04 2.79 3.00 2z2dA1 ASN 211 HD21 0.16 0.10 0.02 -0.04 7.03 7.27 2z2dA1 ASN 211 HD22 0.15 0.15 -0.05 -0.04 7.74 7.95 2z2dA1 LEU 212 H 0.26 0.27 0.12 -0.55 8.37 8.47 2z2dA1 LEU 212 HA 0.39 0.15 0.14 -0.75 4.35 4.28 2z2dA1 LEU 212 HB2 0.14 0.03 -0.02 -0.04 1.64 1.75 2z2dA1 LEU 212 HB3 0.13 0.01 -0.01 -0.04 1.64 1.73 2z2dA1 LEU 212 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 2z2dA1 LEU 212 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 2z2dA1 LEU 212 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 2z2dA1 PHE 213 H 0.28 0.04 -0.14 -0.55 8.34 7.97 2z2dA1 PHE 213 HA 0.00 0.18 0.35 -0.75 4.62 4.40 2z2dA1 PHE 213 HB2 -0.01 -0.00 0.15 -0.04 3.15 3.25 2z2dA1 PHE 213 HB3 -0.03 -0.11 0.12 -0.04 3.06 2.99 2z2dA1 PHE 213 HD2 -0.24 -0.01 -0.22 -0.04 7.28 6.76 2z2dA1 PHE 213 HE2 -1.54 0.04 -0.10 -0.04 7.38 5.74 2z2dA1 PHE 213 HZ -0.37 0.11 -0.08 -0.04 7.32 6.93 2z2dA1 LEU 214 H 0.33 0.02 -0.23 -0.55 8.37 7.94 2z2dA1 LEU 214 HA 0.26 0.13 0.36 -0.75 4.35 4.34 2z2dA1 LEU 214 HB2 0.24 0.12 0.10 -0.04 1.64 2.06 2z2dA1 LEU 214 HB3 0.26 -0.07 0.13 -0.04 1.64 1.92 2z2dA1 LEU 214 HG 0.33 0.02 -0.32 -0.04 1.64 1.62 2z2dA1 LEU 214 HD13 0.27 0.02 -0.12 -0.04 0.93 1.06 2z2dA1 LEU 214 HD23 0.24 -0.03 -0.02 -0.04 0.89 1.04 2z2dA1 THR 215 H 0.34 0.26 -0.22 -0.55 8.28 8.12 2z2dA1 THR 215 HA 0.32 0.08 0.37 -0.75 4.39 4.40 2z2dA1 THR 215 HB 0.65 0.05 -0.13 -0.04 4.32 4.85 2z2dA1 THR 215 HG23 0.40 0.00 -0.15 -0.04 1.22 1.44 2z2dA1 ALA 216 H 0.18 0.63 -0.24 -0.55 8.40 8.42 2z2dA1 ALA 216 HA 0.15 0.00 0.32 -0.75 4.34 4.06 2z2dA1 ALA 216 HB3 -0.12 -0.02 -0.02 -0.04 1.41 1.21 2z2dA1 VAL 217 H -0.05 0.58 -0.16 -0.55 8.24 8.06 2z2dA1 VAL 217 HA 0.38 0.05 0.40 -0.75 4.13 4.21 2z2dA1 VAL 217 HB 0.13 0.07 0.14 -0.04 2.12 2.42 2z2dA1 VAL 217 HG13 0.33 0.02 -0.11 -0.04 0.97 1.16 2z2dA1 VAL 217 HG23 -0.81 0.02 0.04 -0.04 0.95 0.16 2z2dA1 HIS 218 H 0.33 0.38 -0.16 -0.55 8.41 8.42 2z2dA1 HIS 218 HA 0.26 0.16 0.42 -0.75 4.63 4.71 2z2dA1 HIS 218 HB2 0.24 0.03 0.05 -0.04 3.26 3.53 2z2dA1 HIS 218 HB3 0.21 -0.06 0.06 -0.04 3.20 3.36 2z2dA1 HIS 218 HD2 0.14 -0.04 -0.01 -0.04 6.97 7.02 2z2dA1 HIS 218 HE1 0.22 0.17 -0.15 -0.04 7.75 7.95 2z2dA1 GLU 219 H 0.20 0.70 -0.10 -0.55 8.60 8.86 2z2dA1 GLU 219 HA 0.05 -0.01 0.26 -0.75 4.29 3.83 2z2dA1 GLU 219 HB2 0.18 0.07 0.03 -0.04 2.09 2.33 2z2dA1 GLU 219 HB3 0.04 -0.02 -0.16 -0.04 1.99 1.81 2z2dA1 GLU 219 HG2 -0.04 0.09 -0.08 -0.04 2.34 2.27 2z2dA1 GLU 219 HG3 -0.80 -0.11 -0.19 -0.04 2.34 1.19 2z2dA1 ILE 220 H -0.00 0.46 -0.38 -0.55 8.25 7.78 2z2dA1 ILE 220 HA -0.26 0.03 0.40 -0.75 4.18 3.60 2z2dA1 ILE 220 HB -0.30 0.11 0.15 -0.04 1.89 1.81 2z2dA1 ILE 220 HG12 -0.19 -0.10 -0.02 -0.04 1.49 1.14 2z2dA1 ILE 220 HG13 -0.37 -0.03 -0.07 -0.04 1.21 0.70 2z2dA1 ILE 220 HG23 -0.94 -0.02 -0.19 -0.04 0.93 -0.26 2z2dA1 ILE 220 HD13 -0.95 -0.02 -0.08 -0.04 0.88 -0.22 2z2dA1 GLY 221 H -0.36 0.64 -0.09 -0.55 8.43 8.07 2z2dA1 GLY 221 HA2 -1.90 -0.11 0.43 -0.51 4.01 1.91 2z2dA1 GLY 221 HA3 -0.63 0.12 0.34 -0.51 4.01 3.32 2z2dA1 HIS 222 H -0.04 0.32 -0.53 -0.55 8.41 7.62 2z2dA1 HIS 222 HA 0.06 0.10 0.32 -0.75 4.63 4.35 2z2dA1 HIS 222 HB2 -0.01 0.07 0.09 -0.04 3.26 3.37 2z2dA1 HIS 222 HB3 -0.03 0.03 -0.14 -0.04 3.20 3.02 2z2dA1 HIS 222 HD2 0.06 -0.06 -0.10 -0.04 6.97 6.83 2z2dA1 HIS 222 HE1 -0.04 -0.09 -0.02 -0.04 7.75 7.56 2z2dA1 SER 223 H -0.11 0.22 -0.28 -0.55 8.46 7.75 2z2dA1 SER 223 HA -0.02 0.13 0.47 -0.75 4.49 4.31 2z2dA1 SER 223 HB2 -0.14 0.00 0.18 -0.04 3.95 3.96 2z2dA1 SER 223 HB3 -0.12 -0.08 -0.09 -0.04 3.93 3.60 2z2dA1 LEU 224 H -0.32 0.36 -0.06 -0.55 8.37 7.81 2z2dA1 LEU 224 HA -0.08 0.11 0.86 -0.75 4.35 4.49 2z2dA1 LEU 224 HB2 -0.03 -0.02 -0.11 -0.04 1.64 1.43 2z2dA1 LEU 224 HB3 -0.20 -0.08 -0.03 -0.04 1.64 1.28 2z2dA1 LEU 224 HG -0.72 0.21 0.03 -0.04 1.64 1.12 2z2dA1 LEU 224 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 2z2dA1 LEU 224 HD23 -1.04 -0.04 -0.11 -0.04 0.89 -0.34 2z2dA1 GLY 225 H -0.54 -0.02 0.17 -0.55 8.43 7.49 2z2dA1 GLY 225 HA2 0.09 -0.13 0.45 -0.51 4.01 3.91 2z2dA1 GLY 225 HA3 -0.29 -0.08 0.41 -0.51 4.01 3.54 2z2dA1 LEU 226 H 0.19 -0.04 0.14 -0.55 8.37 8.12 2z2dA1 LEU 226 HA 0.13 0.19 0.39 -0.75 4.35 4.31 2z2dA1 LEU 226 HB2 0.11 -0.04 0.16 -0.04 1.64 1.83 2z2dA1 LEU 226 HB3 0.12 -0.06 0.19 -0.04 1.64 1.85 2z2dA1 LEU 226 HG 0.30 0.06 0.12 -0.04 1.64 2.08 2z2dA1 LEU 226 HD13 0.11 -0.02 0.06 -0.04 0.93 1.04 2z2dA1 LEU 226 HD23 -0.01 0.01 0.07 -0.04 0.89 0.92 2z2dA1 GLY 227 H 0.10 0.03 0.11 -0.55 8.43 8.12 2z2dA1 GLY 227 HA2 0.13 0.11 0.41 -0.51 4.01 4.15 2z2dA1 GLY 227 HA3 0.10 -0.05 0.37 -0.51 4.01 3.92 2z2dA1 HIS 228 H 0.17 0.09 0.09 -0.55 8.41 8.21 2z2dA1 HIS 228 HA 0.03 0.25 0.77 -0.75 4.63 4.93 2z2dA1 HIS 228 HB2 0.06 0.01 0.02 -0.04 3.26 3.31 2z2dA1 HIS 228 HB3 0.08 -0.31 0.06 -0.04 3.20 2.98 2z2dA1 HIS 228 HD2 0.15 -0.11 -0.26 -0.04 6.97 6.71 2z2dA1 HIS 228 HE1 -0.76 0.13 -0.14 -0.04 7.75 6.93 2z2dA1 SER 229 H 0.10 0.04 0.12 -0.55 8.46 8.17 2z2dA1 SER 229 HA 0.05 0.29 0.82 -0.75 4.49 4.89 2z2dA1 SER 229 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2z2dA1 SER 229 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 2z2dA1 SER 230 H 0.16 0.01 0.13 -0.55 8.46 8.21 2z2dA1 SER 230 HA 0.16 -0.01 0.27 -0.75 4.49 4.15 2z2dA1 SER 230 HB2 0.08 0.00 -0.44 -0.04 3.95 3.55 2z2dA1 SER 230 HB3 0.06 0.09 0.23 -0.04 3.93 4.26 2z2dA1 ASP 231 H 0.06 0.02 -0.10 -0.55 8.40 7.83 2z2dA1 ASP 231 HA 0.05 0.30 0.76 -0.75 4.63 4.99 2z2dA1 ASP 231 HB2 -0.03 -0.08 -0.12 -0.04 2.71 2.44 2z2dA1 ASP 231 HB3 -0.04 0.04 -0.17 -0.04 2.70 2.49 2z2dA1 PRO 232 HA -0.14 0.06 0.36 -0.51 4.44 4.21 2z2dA1 PRO 232 HB2 0.01 0.04 0.22 -0.04 2.28 2.51 2z2dA1 PRO 232 HB3 0.16 0.05 0.09 -0.04 2.02 2.28 2z2dA1 PRO 232 HG2 0.06 0.06 0.10 -0.04 2.03 2.20 2z2dA1 PRO 232 HG3 0.17 0.03 0.07 -0.04 2.03 2.26 2z2dA1 PRO 232 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 2z2dA1 PRO 232 HD3 0.10 0.21 0.24 -0.04 3.65 4.17 2z2dA1 LYS 233 H -0.76 0.37 0.62 -0.55 8.42 8.09 2z2dA1 LYS 233 HA -0.30 0.09 0.52 -0.75 4.32 3.88 2z2dA1 LYS 233 HB2 -0.17 -0.03 -0.01 -0.04 1.87 1.62 2z2dA1 LYS 233 HB3 -0.15 0.21 -0.15 -0.04 1.79 1.65 2z2dA1 LYS 233 HG2 -0.13 -0.07 -0.53 -0.04 1.46 0.69 2z2dA1 LYS 233 HG3 -0.17 -0.04 -0.22 -0.04 1.46 0.98 2z2dA1 LYS 233 HD2 -0.10 0.03 -0.11 -0.04 1.69 1.48 2z2dA1 LYS 233 HD3 -0.08 0.01 -0.14 -0.04 1.68 1.44 2z2dA1 LYS 233 HE2 -0.08 0.01 -0.08 -0.04 2.99 2.80 2z2dA1 LYS 233 HE3 -0.12 -0.04 -0.17 -0.04 2.99 2.62 2z2dA1 ALA 234 H -0.39 0.37 0.31 -0.55 8.40 8.14 2z2dA1 ALA 234 HA -0.21 0.11 0.78 -0.75 4.34 4.26 2z2dA1 ALA 234 HB3 -0.12 -0.02 0.12 -0.04 1.41 1.35 2z2dA1 VAL 235 H -0.17 0.17 0.17 -0.55 8.24 7.86 2z2dA1 VAL 235 HA -0.02 0.09 0.28 -0.75 4.13 3.72 2z2dA1 VAL 235 HB -0.11 0.06 0.09 -0.04 2.12 2.13 2z2dA1 VAL 235 HG13 -0.10 0.00 0.06 -0.04 0.97 0.90 2z2dA1 VAL 235 HG23 0.36 0.00 -0.06 -0.04 0.95 1.21 2z2dA1 MET 236 H 0.01 0.52 0.49 -0.55 8.47 8.94 2z2dA1 MET 236 HA -1.08 0.09 0.54 -0.75 4.52 3.32 2z2dA1 MET 236 HB2 -0.34 -0.22 -0.40 -0.04 2.15 1.15 2z2dA1 MET 236 HB3 -1.47 -0.03 -0.19 -0.04 2.03 0.30 2z2dA1 MET 236 HG2 -0.16 0.09 0.24 -0.04 2.63 2.75 2z2dA1 MET 236 HG3 0.01 -0.08 -0.19 -0.04 2.56 2.25 2z2dA1 MET 236 HE3 -0.27 0.01 -0.14 -0.04 2.10 1.66 2z2dA1 PHE 237 H 0.20 0.23 0.21 -0.55 8.34 8.43 2z2dA1 PHE 237 HA 0.18 -0.04 0.45 -0.75 4.62 4.46 2z2dA1 PHE 237 HB2 0.06 -0.02 0.02 -0.04 3.15 3.17 2z2dA1 PHE 237 HB3 0.01 -0.09 0.19 -0.04 3.06 3.14 2z2dA1 PHE 237 HD2 -0.01 -0.12 -0.10 -0.04 7.28 7.00 2z2dA1 PHE 237 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 2z2dA1 PHE 237 HZ -0.05 -0.03 -0.18 -0.04 7.32 7.02 2z2dA1 PRO 238 HA 0.19 0.14 0.42 -0.51 4.44 4.68 2z2dA1 PRO 238 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.21 2z2dA1 PRO 238 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2z2dA1 PRO 238 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 2z2dA1 PRO 238 HG3 0.13 0.09 0.09 -0.04 2.03 2.30 2z2dA1 PRO 238 HD2 0.18 0.01 0.22 -0.04 3.68 4.04 2z2dA1 PRO 238 HD3 0.34 0.13 0.19 -0.04 3.65 4.28 2z2dA1 THR 239 H -0.29 0.03 -0.14 -0.55 8.28 7.32 2z2dA1 THR 239 HA -0.17 -0.03 0.27 -0.75 4.39 3.70 2z2dA1 THR 239 HB -0.97 -0.03 -0.04 -0.04 4.32 3.23 2z2dA1 THR 239 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.03 2z2dA1 TYR 240 H -0.01 0.05 0.17 -0.55 8.29 7.95 2z2dA1 TYR 240 HA -0.09 0.16 0.72 -0.75 4.56 4.60 2z2dA1 TYR 240 HB2 -0.05 0.07 0.02 -0.04 3.06 3.05 2z2dA1 TYR 240 HB3 -0.06 -0.07 0.04 -0.04 2.98 2.85 2z2dA1 TYR 240 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.97 2z2dA1 TYR 240 HE2 0.14 -0.06 -0.10 -0.04 6.85 6.79 2z2dA1 LYS 241 H -0.62 0.24 -0.03 -0.55 8.42 7.45 2z2dA1 LYS 241 HA -0.55 0.06 0.57 -0.75 4.32 3.64 2z2dA1 LYS 241 HB2 -0.14 0.09 -0.22 -0.04 1.87 1.56 2z2dA1 LYS 241 HB3 -0.03 0.01 -0.11 -0.04 1.79 1.61 2z2dA1 LYS 241 HG2 -0.46 0.03 -0.09 -0.04 1.46 0.90 2z2dA1 LYS 241 HG3 -0.15 -0.01 -0.08 -0.04 1.46 1.18 2z2dA1 LYS 241 HD2 -0.06 -0.05 -0.16 -0.04 1.69 1.38 2z2dA1 LYS 241 HD3 -0.18 0.13 -0.59 -0.04 1.68 1.00 2z2dA1 LYS 241 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.79 2z2dA1 LYS 241 HE3 -0.05 -0.00 -0.09 -0.04 2.99 2.81 2z2dA1 TYR 242 H -0.72 0.14 0.01 -0.55 8.29 7.16 2z2dA1 TYR 242 HA -0.17 -0.04 0.42 -0.75 4.56 4.01 2z2dA1 TYR 242 HB2 0.03 0.05 -0.04 -0.04 3.06 3.06 2z2dA1 TYR 242 HB3 0.09 -0.01 0.00 -0.04 2.98 3.02 2z2dA1 TYR 242 HD2 0.12 -0.00 -0.00 -0.04 7.15 7.22 2z2dA1 TYR 242 HE2 0.05 0.02 0.02 -0.04 6.85 6.90 2z2dA1 VAL 243 H 0.06 0.16 0.18 -0.55 8.24 8.09 2z2dA1 VAL 243 HA 0.07 0.09 0.76 -0.75 4.13 4.29 2z2dA1 VAL 243 HB -0.02 0.14 -0.28 -0.04 2.12 1.92 2z2dA1 VAL 243 HG13 0.09 -0.01 -0.01 -0.04 0.97 1.00 2z2dA1 VAL 243 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 2z2dA1 ASP 244 H 0.08 0.19 0.10 -0.55 8.40 8.22 2z2dA1 ASP 244 HA 0.06 0.01 0.49 -0.75 4.63 4.44 2z2dA1 ASP 244 HB2 0.06 0.08 0.16 -0.04 2.71 2.97 2z2dA1 ASP 244 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 2z2dA1 ILE 245 H -0.06 0.10 0.24 -0.55 8.25 7.99 2z2dA1 ILE 245 HA -0.12 0.13 0.40 -0.75 4.18 3.84 2z2dA1 ILE 245 HB -0.36 0.06 -0.02 -0.04 1.89 1.53 2z2dA1 ILE 245 HG12 -0.78 0.02 0.08 -0.04 1.49 0.78 2z2dA1 ILE 245 HG13 -0.29 -0.03 0.15 -0.04 1.21 1.00 2z2dA1 ILE 245 HG23 -1.46 0.05 0.06 -0.04 0.93 -0.47 2z2dA1 ILE 245 HD13 -0.08 0.00 0.11 -0.04 0.88 0.88 2z2dA1 ASN 246 H -0.04 -0.05 -0.51 -0.55 8.53 7.39 2z2dA1 ASN 246 HA -0.02 0.09 0.35 -0.75 4.76 4.42 2z2dA1 ASN 246 HB2 0.01 -0.09 0.04 -0.04 2.88 2.80 2z2dA1 ASN 246 HB3 0.01 0.05 -0.09 -0.04 2.79 2.72 2z2dA1 ASN 246 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 2z2dA1 ASN 246 HD22 0.02 0.03 0.01 -0.04 7.74 7.75 2z2dA1 THR 247 H 0.02 0.51 -0.32 -0.55 8.28 7.94 2z2dA1 THR 247 HA -0.01 0.20 0.75 -0.75 4.39 4.57 2z2dA1 THR 247 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 2z2dA1 THR 247 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 2z2dA1 PHE 248 H 0.10 0.13 -0.35 -0.55 8.34 7.67 2z2dA1 PHE 248 HA -0.02 0.04 0.40 -0.75 4.62 4.29 2z2dA1 PHE 248 HB2 -0.04 -0.06 0.05 -0.04 3.15 3.06 2z2dA1 PHE 248 HB3 -0.21 0.10 0.26 -0.04 3.06 3.17 2z2dA1 PHE 248 HD2 0.07 0.01 0.01 -0.04 7.28 7.33 2z2dA1 PHE 248 HE2 0.18 0.02 -0.06 -0.04 7.38 7.47 2z2dA1 PHE 248 HZ -0.07 0.04 -0.07 -0.04 7.32 7.18 2z2dA1 ARG 249 H -0.25 0.38 0.41 -0.55 8.46 8.44 2z2dA1 ARG 249 HA -0.32 0.16 0.88 -0.75 4.34 4.31 2z2dA1 ARG 249 HB2 -0.12 0.05 -0.14 -0.04 1.90 1.64 2z2dA1 ARG 249 HB3 -0.15 0.02 0.03 -0.04 1.80 1.66 2z2dA1 ARG 249 HG2 -0.15 -0.07 0.09 -0.04 1.67 1.50 2z2dA1 ARG 249 HG3 -0.10 -0.01 -0.02 -0.04 1.67 1.50 2z2dA1 ARG 249 HD2 -0.10 -0.03 -0.13 -0.04 3.22 2.92 2z2dA1 ARG 249 HD3 -0.16 -0.05 -0.57 -0.04 3.22 2.40 2z2dA1 LEU 250 H -0.28 0.21 0.12 -0.55 8.37 7.88 2z2dA1 LEU 250 HA -0.30 0.12 0.83 -0.75 4.35 4.26 2z2dA1 LEU 250 HB2 -0.22 0.03 -0.02 -0.04 1.64 1.39 2z2dA1 LEU 250 HB3 -0.34 0.02 0.01 -0.04 1.64 1.29 2z2dA1 LEU 250 HG -0.24 0.10 -0.03 -0.04 1.64 1.43 2z2dA1 LEU 250 HD13 -0.58 0.03 -0.20 -0.04 0.93 0.13 2z2dA1 LEU 250 HD23 -0.13 0.01 0.06 -0.04 0.89 0.79 2z2dA1 SER 251 H -0.16 0.13 0.19 -0.55 8.46 8.07 2z2dA1 SER 251 HA -0.10 0.12 0.69 -0.75 4.49 4.44 2z2dA1 SER 251 HB2 -0.08 -0.18 -0.01 -0.04 3.95 3.64 2z2dA1 SER 251 HB3 -0.09 0.12 0.12 -0.04 3.93 4.03 2z2dA1 ALA 252 H -0.07 0.22 0.22 -0.55 8.40 8.23 2z2dA1 ALA 252 HA -0.05 0.16 0.25 -0.75 4.34 3.93 2z2dA1 ALA 252 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2z2dA1 ASP 253 H -0.04 0.08 -0.10 -0.55 8.40 7.79 2z2dA1 ASP 253 HA -0.03 0.13 0.36 -0.75 4.63 4.34 2z2dA1 ASP 253 HB2 -0.04 -0.06 0.06 -0.04 2.71 2.64 2z2dA1 ASP 253 HB3 -0.03 0.07 -0.10 -0.04 2.70 2.60 2z2dA1 ASP 254 H -0.06 0.03 -0.44 -0.55 8.40 7.39 2z2dA1 ASP 254 HA -0.03 0.10 0.41 -0.75 4.63 4.36 2z2dA1 ASP 254 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.65 2z2dA1 ASP 254 HB3 -0.09 -0.00 0.16 -0.04 2.70 2.73 2z2dA1 ILE 255 H -0.07 0.51 -0.01 -0.55 8.25 8.14 2z2dA1 ILE 255 HA -0.02 0.10 0.47 -0.75 4.18 3.98 2z2dA1 ILE 255 HB -0.04 0.08 0.06 -0.04 1.89 1.95 2z2dA1 ILE 255 HG12 -0.07 0.07 -0.00 -0.04 1.49 1.45 2z2dA1 ILE 255 HG13 -0.03 0.16 0.05 -0.04 1.21 1.34 2z2dA1 ILE 255 HG23 -0.16 -0.01 -0.01 -0.04 0.93 0.71 2z2dA1 ILE 255 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 2z2dA1 ARG 256 H -0.02 0.51 -0.24 -0.55 8.46 8.15 2z2dA1 ARG 256 HA 0.01 0.07 0.47 -0.75 4.34 4.13 2z2dA1 ARG 256 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 2z2dA1 ARG 256 HB3 -0.01 -0.05 -0.00 -0.04 1.80 1.70 2z2dA1 ARG 256 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.62 2z2dA1 ARG 256 HG3 -0.02 0.00 0.06 -0.04 1.67 1.67 2z2dA1 ARG 256 HD2 -0.02 -0.09 -0.07 -0.04 3.22 3.00 2z2dA1 ARG 256 HD3 -0.02 -0.13 -0.45 -0.04 3.22 2.57 2z2dA1 GLY 257 H -0.01 0.41 -0.31 -0.55 8.43 7.97 2z2dA1 GLY 257 HA2 -0.02 0.04 0.48 -0.51 4.01 3.99 2z2dA1 GLY 257 HA3 -0.02 0.06 0.34 -0.51 4.01 3.89 2z2dA1 ILE 258 H 0.02 0.38 -0.12 -0.55 8.25 7.99 2z2dA1 ILE 258 HA -0.07 0.01 0.53 -0.75 4.18 3.89 2z2dA1 ILE 258 HB 0.24 -0.05 0.13 -0.04 1.89 2.17 2z2dA1 ILE 258 HG12 0.13 0.19 0.27 -0.04 1.49 2.04 2z2dA1 ILE 258 HG13 0.28 0.06 -0.16 -0.04 1.21 1.35 2z2dA1 ILE 258 HG23 0.12 -0.03 0.10 -0.04 0.93 1.08 2z2dA1 ILE 258 HD13 0.33 -0.06 0.04 -0.04 0.88 1.15 2z2dA1 GLN 259 H 0.06 0.38 -0.11 -0.55 8.47 8.26 2z2dA1 GLN 259 HA 0.18 0.04 0.47 -0.75 4.36 4.29 2z2dA1 GLN 259 HB2 0.08 -0.11 -0.12 -0.04 2.15 1.95 2z2dA1 GLN 259 HB3 0.10 0.25 -0.17 -0.04 2.02 2.16 2z2dA1 GLN 259 HG2 0.04 0.04 0.03 -0.04 2.40 2.47 2z2dA1 GLN 259 HG3 0.03 -0.05 0.20 -0.04 2.39 2.53 2z2dA1 GLN 259 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2z2dA1 GLN 259 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.58 2z2dA1 SER 260 H 0.00 0.39 -0.29 -0.55 8.46 8.02 2z2dA1 SER 260 HA 0.01 0.10 0.40 -0.75 4.49 4.25 2z2dA1 SER 260 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2z2dA1 SER 260 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 2z2dA1 LEU 261 H -0.11 0.33 -0.35 -0.55 8.37 7.70 2z2dA1 LEU 261 HA -0.11 -0.01 0.50 -0.75 4.35 3.97 2z2dA1 LEU 261 HB2 -0.57 0.20 0.27 -0.04 1.64 1.50 2z2dA1 LEU 261 HB3 -0.65 -0.04 0.12 -0.04 1.64 1.04 2z2dA1 LEU 261 HG -0.13 0.02 0.10 -0.04 1.64 1.60 2z2dA1 LEU 261 HD13 -0.18 -0.05 -0.02 -0.04 0.93 0.65 2z2dA1 LEU 261 HD23 -0.12 -0.03 0.03 -0.04 0.89 0.72 2z2dA1 TYR 262 H -0.60 0.27 0.02 -0.55 8.29 7.43 2z2dA1 TYR 262 HA 0.04 0.12 0.73 -0.75 4.56 4.69 2z2dA1 TYR 262 HB2 0.06 -0.01 0.18 -0.04 3.06 3.25 2z2dA1 TYR 262 HB3 0.05 -0.05 0.11 -0.04 2.98 3.05 2z2dA1 TYR 262 HD2 0.07 0.01 -0.04 -0.04 7.15 7.15 2z2dA1 TYR 262 HE2 0.10 0.00 0.02 -0.04 6.85 6.94 2z2dA1 GLY 263 H 0.09 0.25 -0.85 -0.55 8.43 7.37 2z2dA1 GLY 263 HA2 0.11 0.08 0.53 -0.51 4.01 4.23 2z2dA1 GLY 263 HA3 0.15 0.10 0.22 -0.51 4.01 3.96