============================================================================= 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 9.014 -0.507 -0.947 -99.200 -91.000 TRP6 4 1.020 9.240 1.244 0.647 -99.200 -91.000 HIS 7 0.900 20.251 -2.654 -4.396 -99.200 -91.000 TYR 8 0.840 18.684 -4.686 -10.746 -99.200 -91.000 TYR 11 0.840 16.554 2.354 -20.678 -99.200 -91.000 TYR 16 0.840 16.771 -2.673 -30.843 -99.200 -91.000 TYR 27 0.840 29.054 3.760 -28.553 -99.200 -91.000 PHE 33 1.000 20.913 2.819 -18.256 -99.200 -91.000 TRP 36 1.040 22.541 9.804 -15.596 -99.200 -91.000 TRP6 36 1.020 22.776 11.702 -14.212 -99.200 -91.000 PHE 44 1.000 19.389 3.197 -13.489 -99.200 -91.000 PHE 58 1.000 12.181 4.254 -29.951 -99.200 -91.000 HIS 63 0.900 3.382 11.159 -26.489 -99.200 -91.000 PHE 66 1.000 4.279 16.710 -20.052 -99.200 -91.000 HIS 67 0.900 -0.663 18.879 -20.255 -99.200 -91.000 PHE 69 1.000 5.911 16.163 -25.001 -99.200 -91.000 HIS 78 0.900 6.483 12.933 -21.855 -99.200 -91.000 PHE 80 1.000 4.984 12.366 -15.509 -99.200 -91.000 HIS 91 0.900 5.577 8.269 -24.026 -99.200 -91.000 PHE 92 1.000 14.178 9.075 -26.008 -99.200 -91.000 PHE 97 1.000 14.724 13.260 -40.442 -99.200 -91.000 TRP 98 1.040 14.560 11.626 -33.168 -99.200 -91.000 TRP6 98 1.020 14.615 9.881 -34.733 -99.200 -91.000 HIS 101 0.900 29.609 10.757 -34.064 -99.200 -91.000 PHE 108 1.000 25.590 11.050 -24.294 -99.200 -91.000 HIS 113 0.900 16.921 16.636 -19.552 -99.200 -91.000 HIS 117 0.900 14.041 15.241 -15.750 -99.200 -91.000 HIS 123 0.900 14.762 19.614 -15.662 -99.200 -91.000 PHE 132 1.000 21.760 22.270 -20.036 -99.200 -91.000 TYR 135 0.840 15.644 21.512 -28.367 -99.200 -91.000 TYR 137 0.840 22.091 22.955 -32.370 -99.200 -91.000 PHE 143 1.000 25.259 15.019 -22.318 -99.200 -91.000 TYR 157 0.840 22.482 9.185 -5.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z2dA8 GLY 106 HA2 0.02 -0.04 0.16 -0.51 4.01 3.64 2z2dA8 GLY 106 HA3 0.10 -0.07 0.15 -0.51 4.01 3.68 2z2dA8 PRO 107 HA -0.04 0.04 0.36 -0.51 4.44 4.30 2z2dA8 PRO 107 HB2 -0.11 -0.01 -0.07 -0.04 2.28 2.05 2z2dA8 PRO 107 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.97 2z2dA8 PRO 107 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.98 2z2dA8 PRO 107 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 2z2dA8 PRO 107 HD2 -0.05 0.04 0.16 -0.04 3.68 3.78 2z2dA8 PRO 107 HD3 -0.02 0.21 0.14 -0.04 3.65 3.94 2z2dA8 VAL 108 H -0.18 0.11 -0.49 -0.55 8.24 7.13 2z2dA8 VAL 108 HA -0.26 0.11 0.92 -0.75 4.13 4.15 2z2dA8 VAL 108 HB -0.84 -0.00 0.05 -0.04 2.12 1.28 2z2dA8 VAL 108 HG13 -1.26 -0.02 -0.00 -0.04 0.97 -0.36 2z2dA8 VAL 108 HG23 -0.31 0.01 -0.11 -0.04 0.95 0.51 2z2dA8 TRP 109 H 0.04 0.08 0.08 -0.55 7.97 7.62 2z2dA8 TRP 109 HA -0.03 -0.01 0.28 -0.75 4.62 4.11 2z2dA8 TRP 109 HB2 -0.02 0.20 0.09 -0.04 3.23 3.46 2z2dA8 TRP 109 HB3 -0.03 -0.04 0.18 -0.04 3.23 3.31 2z2dA8 TRP 109 HD1 -0.02 0.01 0.03 -0.04 7.22 7.20 2z2dA8 TRP 109 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 2z2dA8 TRP 109 HE3 -0.01 0.08 -0.05 -0.04 7.59 7.57 2z2dA8 TRP 109 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 2z2dA8 TRP 109 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 2z2dA8 TRP 109 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.12 2z2dA8 ARG 110 H 0.22 0.24 0.24 -0.55 8.46 8.61 2z2dA8 ARG 110 HA -0.07 0.12 0.61 -0.75 4.34 4.24 2z2dA8 ARG 110 HB2 -0.08 0.15 0.11 -0.04 1.90 2.04 2z2dA8 ARG 110 HB3 -0.02 0.08 0.02 -0.04 1.80 1.84 2z2dA8 ARG 110 HG2 0.03 -0.09 -0.08 -0.04 1.67 1.50 2z2dA8 ARG 110 HG3 -0.00 -0.00 0.08 -0.04 1.67 1.70 2z2dA8 ARG 110 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.12 2z2dA8 ARG 110 HD3 -0.01 0.18 0.07 -0.04 3.22 3.42 2z2dA8 LYS 111 H -0.25 -0.05 0.22 -0.55 8.42 7.79 2z2dA8 LYS 111 HA -0.06 0.20 0.68 -0.75 4.32 4.39 2z2dA8 LYS 111 HB2 0.07 0.06 -0.21 -0.04 1.87 1.74 2z2dA8 LYS 111 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 2z2dA8 LYS 111 HG2 0.07 -0.03 -0.03 -0.04 1.46 1.42 2z2dA8 LYS 111 HG3 -0.00 0.03 -0.15 -0.04 1.46 1.29 2z2dA8 LYS 111 HD2 0.04 0.03 0.11 -0.04 1.69 1.83 2z2dA8 LYS 111 HD3 0.06 -0.04 0.05 -0.04 1.68 1.71 2z2dA8 LYS 111 HE2 -0.06 -0.01 0.10 -0.04 2.99 2.97 2z2dA8 LYS 111 HE3 -0.05 -0.00 0.17 -0.04 2.99 3.07 2z2dA8 HIS 112 H -0.27 0.07 0.20 -0.55 8.41 7.87 2z2dA8 HIS 112 HA -0.04 0.17 0.76 -0.75 4.63 4.77 2z2dA8 HIS 112 HB2 0.02 0.03 0.10 -0.04 3.26 3.37 2z2dA8 HIS 112 HB3 0.01 0.04 0.11 -0.04 3.20 3.32 2z2dA8 HIS 112 HD2 0.02 0.02 0.07 -0.04 6.97 7.03 2z2dA8 HIS 112 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2z2dA8 TYR 113 H -0.43 -0.08 -0.03 -0.55 8.29 7.19 2z2dA8 TYR 113 HA -0.12 0.35 0.84 -0.75 4.56 4.87 2z2dA8 TYR 113 HB2 0.06 -0.00 0.02 -0.04 3.06 3.09 2z2dA8 TYR 113 HB3 -0.26 -0.04 0.15 -0.04 2.98 2.78 2z2dA8 TYR 113 HD2 -0.06 -0.03 -0.18 -0.04 7.15 6.84 2z2dA8 TYR 113 HE2 -0.04 -0.05 -0.13 -0.04 6.85 6.59 2z2dA8 ILE 114 H -0.74 0.64 0.16 -0.55 8.25 7.76 2z2dA8 ILE 114 HA -0.42 0.14 0.80 -0.75 4.18 3.95 2z2dA8 ILE 114 HB -2.95 -0.10 -0.02 -0.04 1.89 -1.23 2z2dA8 ILE 114 HG12 -0.90 0.17 -0.22 -0.04 1.49 0.51 2z2dA8 ILE 114 HG13 -0.58 0.06 -0.11 -0.04 1.21 0.54 2z2dA8 ILE 114 HG23 -0.37 0.03 0.00 -0.04 0.93 0.55 2z2dA8 ILE 114 HD13 -0.28 -0.01 -0.51 -0.04 0.88 0.04 2z2dA8 THR 115 H -0.22 0.18 0.22 -0.55 8.28 7.92 2z2dA8 THR 115 HA -0.14 0.48 1.11 -0.75 4.39 5.08 2z2dA8 THR 115 HB 0.01 -0.16 0.13 -0.04 4.32 4.26 2z2dA8 THR 115 HG23 0.11 0.06 0.07 -0.04 1.22 1.42 2z2dA8 TYR 116 H 0.13 0.49 0.46 -0.55 8.29 8.82 2z2dA8 TYR 116 HA 0.12 0.36 0.81 -0.75 4.56 5.10 2z2dA8 TYR 116 HB2 0.49 0.08 -0.27 -0.04 3.06 3.32 2z2dA8 TYR 116 HB3 0.25 -0.09 -0.18 -0.04 2.98 2.92 2z2dA8 TYR 116 HD2 0.26 -0.00 -0.33 -0.04 7.15 7.03 2z2dA8 TYR 116 HE2 0.07 -0.05 -0.26 -0.04 6.85 6.56 2z2dA8 ARG 117 H -0.81 0.52 0.25 -0.55 8.46 7.87 2z2dA8 ARG 117 HA 0.14 0.14 0.69 -0.75 4.34 4.55 2z2dA8 ARG 117 HB2 -0.01 0.24 0.04 -0.04 1.90 2.13 2z2dA8 ARG 117 HB3 -0.10 -0.04 -0.20 -0.04 1.80 1.42 2z2dA8 ARG 117 HG2 -0.18 -0.21 -0.08 -0.04 1.67 1.16 2z2dA8 ARG 117 HG3 -0.09 0.13 -0.41 -0.04 1.67 1.26 2z2dA8 ARG 117 HD2 -0.06 -0.08 -0.20 -0.04 3.22 2.84 2z2dA8 ARG 117 HD3 -0.10 -0.05 -0.11 -0.04 3.22 2.92 2z2dA8 ILE 118 H 0.17 0.24 0.10 -0.55 8.25 8.21 2z2dA8 ILE 118 HA 0.08 0.10 0.84 -0.75 4.18 4.45 2z2dA8 ILE 118 HB 0.33 0.05 0.00 -0.04 1.89 2.23 2z2dA8 ILE 118 HG12 0.54 0.07 -0.08 -0.04 1.49 1.98 2z2dA8 ILE 118 HG13 0.43 0.03 -0.12 -0.04 1.21 1.51 2z2dA8 ILE 118 HG23 0.34 -0.02 -0.30 -0.04 0.93 0.91 2z2dA8 ILE 118 HD13 0.33 -0.03 -0.11 -0.04 0.88 1.03 2z2dA8 ASN 119 H -0.20 0.49 0.27 -0.55 8.53 8.55 2z2dA8 ASN 119 HA -0.30 0.11 0.16 -0.75 4.76 3.98 2z2dA8 ASN 119 HB2 -1.40 -0.01 0.25 -0.04 2.88 1.68 2z2dA8 ASN 119 HB3 -1.25 -0.21 0.19 -0.04 2.79 1.48 2z2dA8 ASN 119 HD21 -0.56 -0.02 -0.02 -0.04 7.03 6.39 2z2dA8 ASN 119 HD22 -0.26 0.13 0.06 -0.04 7.74 7.62 2z2dA8 ASN 120 H 0.04 -0.20 0.06 -0.55 8.53 7.88 2z2dA8 ASN 120 HA -0.58 0.07 0.22 -0.75 4.76 3.71 2z2dA8 ASN 120 HB2 -0.15 -0.01 -0.38 -0.04 2.88 2.30 2z2dA8 ASN 120 HB3 -0.18 -0.01 0.13 -0.04 2.79 2.69 2z2dA8 ASN 120 HD21 -0.11 -0.05 0.08 -0.04 7.03 6.90 2z2dA8 ASN 120 HD22 -0.11 -0.06 0.10 -0.04 7.74 7.64 2z2dA8 TYR 121 H 0.44 -0.00 -0.00 -0.55 8.29 8.18 2z2dA8 TYR 121 HA 0.10 -0.11 0.33 -0.75 4.56 4.13 2z2dA8 TYR 121 HB2 0.07 0.20 0.29 -0.04 3.06 3.57 2z2dA8 TYR 121 HB3 0.03 -0.17 0.07 -0.04 2.98 2.88 2z2dA8 TYR 121 HD2 0.09 -0.03 -0.07 -0.04 7.15 7.10 2z2dA8 TYR 121 HE2 0.07 0.02 -0.08 -0.04 6.85 6.82 2z2dA8 THR 122 H -0.42 -0.08 0.03 -0.55 8.28 7.26 2z2dA8 THR 122 HA 0.12 0.09 0.27 -0.75 4.39 4.12 2z2dA8 THR 122 HB -1.19 -0.10 0.06 -0.04 4.32 3.05 2z2dA8 THR 122 HG23 -0.18 0.03 -0.19 -0.04 1.22 0.85 2z2dA8 PRO 123 HA 0.08 0.17 0.34 -0.51 4.44 4.52 2z2dA8 PRO 123 HB2 0.06 0.04 -0.02 -0.04 2.28 2.32 2z2dA8 PRO 123 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 2z2dA8 PRO 123 HG2 0.11 -0.08 0.10 -0.04 2.03 2.12 2z2dA8 PRO 123 HG3 0.10 0.08 0.07 -0.04 2.03 2.23 2z2dA8 PRO 123 HD2 0.10 -0.00 0.18 -0.04 3.68 3.92 2z2dA8 PRO 123 HD3 0.17 0.17 0.17 -0.04 3.65 4.12 2z2dA8 ASP 124 H 0.15 0.06 -0.03 -0.55 8.40 8.04 2z2dA8 ASP 124 HA 0.11 0.13 0.37 -0.75 4.63 4.48 2z2dA8 ASP 124 HB2 0.47 -0.07 0.09 -0.04 2.71 3.16 2z2dA8 ASP 124 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 2z2dA8 MET 125 H 0.33 -0.00 -0.03 -0.55 8.47 8.22 2z2dA8 MET 125 HA 0.15 0.04 0.28 -0.75 4.52 4.24 2z2dA8 MET 125 HB2 -1.05 0.01 0.03 -0.04 2.15 1.09 2z2dA8 MET 125 HB3 -0.43 -0.02 -0.18 -0.04 2.03 1.35 2z2dA8 MET 125 HG2 -0.15 -0.10 0.05 -0.04 2.63 2.40 2z2dA8 MET 125 HG3 -0.48 0.05 -0.05 -0.04 2.56 2.04 2z2dA8 MET 125 HE3 -1.11 0.01 -0.07 -0.04 2.10 0.88 2z2dA8 ASN 126 H -0.04 0.04 0.14 -0.55 8.53 8.12 2z2dA8 ASN 126 HA -0.00 0.31 0.65 -0.75 4.76 4.96 2z2dA8 ASN 126 HB2 -0.03 0.00 0.15 -0.04 2.88 2.97 2z2dA8 ASN 126 HB3 -0.04 -0.24 -0.06 -0.04 2.79 2.40 2z2dA8 ASN 126 HD21 0.03 0.12 -0.13 -0.04 7.03 7.01 2z2dA8 ASN 126 HD22 0.02 0.06 0.00 -0.04 7.74 7.78 2z2dA8 ARG 127 H -0.01 0.43 0.18 -0.55 8.46 8.51 2z2dA8 ARG 127 HA -0.04 0.01 0.14 -0.75 4.34 3.69 2z2dA8 ARG 127 HB2 -0.20 -0.03 0.10 -0.04 1.90 1.73 2z2dA8 ARG 127 HB3 -0.65 0.03 0.02 -0.04 1.80 1.16 2z2dA8 ARG 127 HG2 0.30 0.14 0.07 -0.04 1.67 2.14 2z2dA8 ARG 127 HG3 0.12 0.17 0.09 -0.04 1.67 2.00 2z2dA8 ARG 127 HD2 0.09 0.13 0.07 -0.04 3.22 3.46 2z2dA8 ARG 127 HD3 0.02 -0.10 0.14 -0.04 3.22 3.24 2z2dA8 GLU 128 H -0.09 0.20 0.00 -0.55 8.60 8.17 2z2dA8 GLU 128 HA -0.09 0.11 0.40 -0.75 4.29 3.96 2z2dA8 GLU 128 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.02 2z2dA8 GLU 128 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.93 2z2dA8 GLU 128 HG2 -0.06 0.02 0.05 -0.04 2.34 2.30 2z2dA8 GLU 128 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 2z2dA8 ASP 129 H -0.06 0.11 -0.58 -0.55 8.40 7.32 2z2dA8 ASP 129 HA -0.06 0.11 0.44 -0.75 4.63 4.36 2z2dA8 ASP 129 HB2 -0.07 0.12 0.14 -0.04 2.71 2.85 2z2dA8 ASP 129 HB3 -0.07 -0.08 -0.00 -0.04 2.70 2.50 2z2dA8 VAL 130 H -0.08 0.61 -0.07 -0.55 8.24 8.15 2z2dA8 VAL 130 HA -0.10 -0.06 0.39 -0.75 4.13 3.60 2z2dA8 VAL 130 HB 0.02 0.11 0.06 -0.04 2.12 2.27 2z2dA8 VAL 130 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.84 2z2dA8 VAL 130 HG23 -0.17 -0.03 -0.13 -0.04 0.95 0.58 2z2dA8 ASP 131 H -0.04 0.68 -0.08 -0.55 8.40 8.41 2z2dA8 ASP 131 HA 0.03 0.03 0.36 -0.75 4.63 4.29 2z2dA8 ASP 131 HB2 -0.11 0.05 0.06 -0.04 2.71 2.68 2z2dA8 ASP 131 HB3 -0.03 0.07 0.04 -0.04 2.70 2.74 2z2dA8 TYR 132 H 0.10 0.42 -0.28 -0.55 8.29 7.98 2z2dA8 TYR 132 HA -0.03 0.06 0.39 -0.75 4.56 4.23 2z2dA8 TYR 132 HB2 -0.06 0.20 0.18 -0.04 3.06 3.33 2z2dA8 TYR 132 HB3 -0.07 0.00 0.09 -0.04 2.98 2.96 2z2dA8 TYR 132 HD2 -0.08 -0.01 -0.11 -0.04 7.15 6.91 2z2dA8 TYR 132 HE2 -0.08 0.01 -0.01 -0.04 6.85 6.74 2z2dA8 ALA 133 H 0.10 0.47 -0.27 -0.55 8.40 8.15 2z2dA8 ALA 133 HA 0.20 0.03 0.42 -0.75 4.34 4.24 2z2dA8 ALA 133 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 2z2dA8 ILE 134 H 0.01 0.58 -0.12 -0.55 8.25 8.17 2z2dA8 ILE 134 HA -0.19 0.03 0.35 -0.75 4.18 3.62 2z2dA8 ILE 134 HB -0.34 0.02 -0.07 -0.04 1.89 1.45 2z2dA8 ILE 134 HG12 0.01 0.13 0.25 -0.04 1.49 1.84 2z2dA8 ILE 134 HG13 -0.01 0.10 0.00 -0.04 1.21 1.26 2z2dA8 ILE 134 HG23 0.04 0.02 -0.05 -0.04 0.93 0.90 2z2dA8 ILE 134 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.79 2z2dA8 ARG 135 H -0.03 0.61 -0.21 -0.55 8.46 8.28 2z2dA8 ARG 135 HA 0.08 0.03 0.37 -0.75 4.34 4.07 2z2dA8 ARG 135 HB2 -0.15 0.11 0.20 -0.04 1.90 2.01 2z2dA8 ARG 135 HB3 -0.17 -0.01 -0.04 -0.04 1.80 1.54 2z2dA8 ARG 135 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 2z2dA8 ARG 135 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.61 2z2dA8 ARG 135 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.03 2z2dA8 ARG 135 HD3 -0.14 -0.02 -0.15 -0.04 3.22 2.86 2z2dA8 LYS 136 H -0.01 0.44 -0.25 -0.55 8.42 8.05 2z2dA8 LYS 136 HA -0.02 0.04 0.41 -0.75 4.32 4.00 2z2dA8 LYS 136 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 2z2dA8 LYS 136 HB3 0.18 0.00 0.00 -0.04 1.79 1.94 2z2dA8 LYS 136 HG2 -0.18 -0.03 0.02 -0.04 1.46 1.22 2z2dA8 LYS 136 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 2z2dA8 LYS 136 HD2 -0.04 0.00 0.01 -0.04 1.69 1.63 2z2dA8 LYS 136 HD3 -0.06 0.00 0.03 -0.04 1.68 1.61 2z2dA8 LYS 136 HE2 -0.08 0.02 0.03 -0.04 2.99 2.92 2z2dA8 LYS 136 HE3 -0.24 -0.02 -0.01 -0.04 2.99 2.69 2z2dA8 ALA 137 H 0.04 0.34 -0.37 -0.55 8.40 7.86 2z2dA8 ALA 137 HA -0.10 0.03 0.41 -0.75 4.34 3.93 2z2dA8 ALA 137 HB3 -0.27 0.04 0.03 -0.04 1.41 1.17 2z2dA8 PHE 138 H -0.11 0.57 -0.11 -0.55 8.34 8.14 2z2dA8 PHE 138 HA -0.07 0.07 0.37 -0.75 4.62 4.24 2z2dA8 PHE 138 HB2 -0.09 0.12 0.14 -0.04 3.15 3.28 2z2dA8 PHE 138 HB3 -0.07 -0.01 -0.06 -0.04 3.06 2.88 2z2dA8 PHE 138 HD2 -0.39 0.01 -0.11 -0.04 7.28 6.75 2z2dA8 PHE 138 HE2 -0.83 -0.00 -0.16 -0.04 7.38 6.34 2z2dA8 PHE 138 HZ -0.16 -0.01 -0.18 -0.04 7.32 6.93 2z2dA8 GLN 139 H 0.10 0.42 -0.30 -0.55 8.47 8.14 2z2dA8 GLN 139 HA 0.07 0.04 0.46 -0.75 4.36 4.17 2z2dA8 GLN 139 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 2z2dA8 GLN 139 HB3 0.02 0.09 0.07 -0.04 2.02 2.15 2z2dA8 GLN 139 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 2z2dA8 GLN 139 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 2z2dA8 GLN 139 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 2z2dA8 GLN 139 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.56 2z2dA8 VAL 140 H 0.00 0.41 -0.24 -0.55 8.24 7.87 2z2dA8 VAL 140 HA -0.05 0.03 0.42 -0.75 4.13 3.78 2z2dA8 VAL 140 HB -0.35 0.11 0.10 -0.04 2.12 1.93 2z2dA8 VAL 140 HG13 -0.28 -0.02 -0.03 -0.04 0.97 0.59 2z2dA8 VAL 140 HG23 0.05 -0.04 0.03 -0.04 0.95 0.95 2z2dA8 TRP 141 H 0.09 0.38 -0.24 -0.55 7.97 7.65 2z2dA8 TRP 141 HA 0.00 0.10 0.53 -0.75 4.62 4.49 2z2dA8 TRP 141 HB2 -0.11 0.02 0.09 -0.04 3.23 3.19 2z2dA8 TRP 141 HB3 -0.09 0.03 -0.07 -0.04 3.23 3.05 2z2dA8 TRP 141 HD1 -0.25 -0.08 -0.15 -0.04 7.22 6.70 2z2dA8 TRP 141 HE1 -0.15 0.29 0.07 -0.04 10.20 10.37 2z2dA8 TRP 141 HE3 0.03 0.03 0.04 -0.04 7.59 7.64 2z2dA8 TRP 141 HZ2 -0.16 0.02 0.02 -0.04 7.44 7.29 2z2dA8 TRP 141 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.07 2z2dA8 TRP 141 HH2 -0.08 0.03 0.01 -0.04 7.19 7.11 2z2dA8 SER 142 H 0.20 0.54 -0.08 -0.55 8.46 8.57 2z2dA8 SER 142 HA 0.16 0.21 0.55 -0.75 4.49 4.67 2z2dA8 SER 142 HB2 0.10 -0.08 0.18 -0.04 3.95 4.11 2z2dA8 SER 142 HB3 0.09 -0.03 0.03 -0.04 3.93 3.99 2z2dA8 ASN 143 H 0.09 0.62 0.05 -0.55 8.53 8.74 2z2dA8 ASN 143 HA 0.06 0.02 0.36 -0.75 4.76 4.44 2z2dA8 ASN 143 HB2 0.03 -0.11 0.11 -0.04 2.88 2.87 2z2dA8 ASN 143 HB3 0.04 0.03 0.17 -0.04 2.79 2.99 2z2dA8 ASN 143 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.86 2z2dA8 ASN 143 HD22 0.01 -0.08 -0.04 -0.04 7.74 7.59 2z2dA8 VAL 144 H 0.14 0.09 -1.18 -0.55 8.24 6.74 2z2dA8 VAL 144 HA 0.10 0.08 0.73 -0.75 4.13 4.28 2z2dA8 VAL 144 HB 0.12 -0.10 0.17 -0.04 2.12 2.27 2z2dA8 VAL 144 HG13 -0.00 -0.04 -0.14 -0.04 0.97 0.75 2z2dA8 VAL 144 HG23 0.24 -0.04 -0.00 -0.04 0.95 1.11 2z2dA8 THR 145 H 0.15 0.66 -0.13 -0.55 8.28 8.42 2z2dA8 THR 145 HA 0.27 0.11 0.84 -0.75 4.39 4.86 2z2dA8 THR 145 HB 0.01 -0.13 0.11 -0.04 4.32 4.27 2z2dA8 THR 145 HG23 0.36 -0.07 -0.22 -0.04 1.22 1.25 2z2dA8 PRO 146 HA 0.08 0.11 0.49 -0.51 4.44 4.61 2z2dA8 PRO 146 HB2 0.07 0.01 -0.01 -0.04 2.28 2.31 2z2dA8 PRO 146 HB3 0.10 0.00 0.06 -0.04 2.02 2.14 2z2dA8 PRO 146 HG2 0.07 0.21 0.01 -0.04 2.03 2.27 2z2dA8 PRO 146 HG3 0.24 0.06 -0.07 -0.04 2.03 2.22 2z2dA8 PRO 146 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2z2dA8 PRO 146 HD3 0.31 0.20 0.15 -0.04 3.65 4.26 2z2dA8 LEU 147 H -0.04 0.10 -0.12 -0.55 8.37 7.76 2z2dA8 LEU 147 HA 0.05 0.01 0.76 -0.75 4.35 4.42 2z2dA8 LEU 147 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 2z2dA8 LEU 147 HB3 -0.06 0.11 0.30 -0.04 1.64 1.95 2z2dA8 LEU 147 HG -0.27 -0.06 0.09 -0.04 1.64 1.36 2z2dA8 LEU 147 HD13 -0.57 -0.00 0.04 -0.04 0.93 0.35 2z2dA8 LEU 147 HD23 -0.32 -0.00 0.04 -0.04 0.89 0.56 2z2dA8 LYS 148 H 0.08 0.40 0.41 -0.55 8.42 8.75 2z2dA8 LYS 148 HA 0.08 0.05 0.74 -0.75 4.32 4.44 2z2dA8 LYS 148 HB2 0.09 0.02 0.19 -0.04 1.87 2.13 2z2dA8 LYS 148 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2z2dA8 LYS 148 HG2 0.05 -0.07 0.06 -0.04 1.46 1.47 2z2dA8 LYS 148 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 2z2dA8 LYS 148 HD2 0.07 0.06 -0.23 -0.04 1.69 1.54 2z2dA8 LYS 148 HD3 0.06 0.17 0.07 -0.04 1.68 1.95 2z2dA8 LYS 148 HE2 0.04 -0.09 0.00 -0.04 2.99 2.90 2z2dA8 LYS 148 HE3 0.05 0.09 -0.01 -0.04 2.99 3.07 2z2dA8 PHE 149 H 0.02 0.17 0.20 -0.55 8.34 8.18 2z2dA8 PHE 149 HA -0.38 0.15 0.96 -0.75 4.62 4.58 2z2dA8 PHE 149 HB2 -0.27 0.02 -0.04 -0.04 3.15 2.82 2z2dA8 PHE 149 HB3 -0.90 -0.08 -0.21 -0.04 3.06 1.83 2z2dA8 PHE 149 HD2 -0.13 0.04 -0.37 -0.04 7.28 6.78 2z2dA8 PHE 149 HE2 0.06 0.06 -0.15 -0.04 7.38 7.31 2z2dA8 PHE 149 HZ -0.02 0.05 -0.11 -0.04 7.32 7.20 2z2dA8 SER 150 H -0.43 0.59 0.12 -0.55 8.46 8.20 2z2dA8 SER 150 HA -0.21 0.06 0.83 -0.75 4.49 4.41 2z2dA8 SER 150 HB2 -0.33 0.01 0.06 -0.04 3.95 3.65 2z2dA8 SER 150 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.82 2z2dA8 LYS 151 H -0.10 0.18 0.12 -0.55 8.42 8.07 2z2dA8 LYS 151 HA 0.18 0.16 1.07 -0.75 4.32 4.98 2z2dA8 LYS 151 HB2 0.36 -0.04 -0.15 -0.04 1.87 2.01 2z2dA8 LYS 151 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2z2dA8 LYS 151 HG2 0.14 -0.04 -0.28 -0.04 1.46 1.23 2z2dA8 LYS 151 HG3 0.29 0.13 -0.42 -0.04 1.46 1.42 2z2dA8 LYS 151 HD2 0.37 -0.05 -0.20 -0.04 1.69 1.77 2z2dA8 LYS 151 HD3 0.14 0.00 -0.13 -0.04 1.68 1.66 2z2dA8 LYS 151 HE2 0.18 -0.06 -0.10 -0.04 2.99 2.96 2z2dA8 LYS 151 HE3 0.13 0.01 -0.10 -0.04 2.99 2.98 2z2dA8 ILE 152 H 0.12 0.78 0.38 -0.55 8.25 8.98 2z2dA8 ILE 152 HA 0.07 0.07 0.90 -0.75 4.18 4.46 2z2dA8 ILE 152 HB 0.05 0.12 0.06 -0.04 1.89 2.07 2z2dA8 ILE 152 HG12 0.06 -0.03 0.03 -0.04 1.49 1.50 2z2dA8 ILE 152 HG13 0.05 0.06 0.06 -0.04 1.21 1.33 2z2dA8 ILE 152 HG23 0.07 0.01 -0.09 -0.04 0.93 0.87 2z2dA8 ILE 152 HD13 0.02 0.01 -0.39 -0.04 0.88 0.48 2z2dA8 ASN 153 H 0.06 0.13 0.18 -0.55 8.53 8.35 2z2dA8 ASN 153 HA 0.09 0.06 0.57 -0.75 4.76 4.72 2z2dA8 ASN 153 HB2 0.06 -0.03 0.15 -0.04 2.88 3.02 2z2dA8 ASN 153 HB3 0.05 0.03 -0.08 -0.04 2.79 2.75 2z2dA8 ASN 153 HD21 0.10 0.02 -0.04 -0.04 7.03 7.07 2z2dA8 ASN 153 HD22 0.14 -0.03 -0.03 -0.04 7.74 7.77 2z2dA8 THR 154 H 0.03 0.06 -0.01 -0.55 8.28 7.81 2z2dA8 THR 154 HA -0.00 0.27 0.73 -0.75 4.39 4.63 2z2dA8 THR 154 HB 0.00 -0.03 0.11 -0.04 4.32 4.37 2z2dA8 THR 154 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2z2dA8 GLY 155 H -0.01 0.17 0.08 -0.55 8.43 8.12 2z2dA8 GLY 155 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 2z2dA8 GLY 155 HA3 0.00 0.11 0.68 -0.51 4.01 4.29 2z2dA8 MET 156 H 0.00 0.22 -0.04 -0.55 8.47 8.11 2z2dA8 MET 156 HA -0.03 0.09 0.55 -0.75 4.52 4.38 2z2dA8 MET 156 HB2 -0.01 -0.04 -0.42 -0.04 2.15 1.63 2z2dA8 MET 156 HB3 -0.01 -0.02 -0.00 -0.04 2.03 1.96 2z2dA8 MET 156 HG2 -0.03 0.06 -0.16 -0.04 2.63 2.46 2z2dA8 MET 156 HG3 -0.03 0.04 0.03 -0.04 2.56 2.55 2z2dA8 MET 156 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.98 2z2dA8 ALA 157 H -0.03 0.22 -0.09 -0.55 8.40 7.95 2z2dA8 ALA 157 HA 0.01 0.14 0.87 -0.75 4.34 4.61 2z2dA8 ALA 157 HB3 0.01 0.02 -0.30 -0.04 1.41 1.10 2z2dA8 ASP 158 H -0.01 0.09 0.03 -0.55 8.40 7.97 2z2dA8 ASP 158 HA -0.03 0.10 0.23 -0.75 4.63 4.17 2z2dA8 ASP 158 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 2z2dA8 ASP 158 HB3 -0.04 -0.11 0.20 -0.04 2.70 2.71 2z2dA8 ILE 159 H 0.02 0.44 -0.19 -0.55 8.25 7.96 2z2dA8 ILE 159 HA -0.04 0.15 0.49 -0.75 4.18 4.02 2z2dA8 ILE 159 HB 0.25 0.02 0.33 -0.04 1.89 2.44 2z2dA8 ILE 159 HG12 0.10 0.07 -0.01 -0.04 1.49 1.61 2z2dA8 ILE 159 HG13 0.17 -0.01 0.04 -0.04 1.21 1.36 2z2dA8 ILE 159 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.67 2z2dA8 ILE 159 HD13 0.46 -0.02 -0.02 -0.04 0.88 1.25 2z2dA8 LEU 160 H -0.16 0.27 0.06 -0.55 8.37 7.99 2z2dA8 LEU 160 HA -0.28 0.14 0.93 -0.75 4.35 4.38 2z2dA8 LEU 160 HB2 -0.16 0.13 0.12 -0.04 1.64 1.69 2z2dA8 LEU 160 HB3 -0.21 -0.10 -0.05 -0.04 1.64 1.24 2z2dA8 LEU 160 HG -0.15 -0.05 -0.06 -0.04 1.64 1.35 2z2dA8 LEU 160 HD13 -0.11 -0.04 -0.29 -0.04 0.93 0.45 2z2dA8 LEU 160 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.71 2z2dA8 VAL 161 H -0.35 0.60 0.29 -0.55 8.24 8.23 2z2dA8 VAL 161 HA -0.36 0.27 1.12 -0.75 4.13 4.41 2z2dA8 VAL 161 HB -0.25 0.19 0.22 -0.04 2.12 2.23 2z2dA8 VAL 161 HG13 0.21 -0.11 -0.12 -0.04 0.97 0.92 2z2dA8 VAL 161 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.65 2z2dA8 VAL 162 H -0.34 0.76 0.38 -0.55 8.24 8.48 2z2dA8 VAL 162 HA -0.60 0.04 0.97 -0.75 4.13 3.79 2z2dA8 VAL 162 HB -0.07 0.04 0.01 -0.04 2.12 2.06 2z2dA8 VAL 162 HG13 -0.15 -0.03 -0.10 -0.04 0.97 0.65 2z2dA8 VAL 162 HG23 -0.21 0.06 -0.21 -0.04 0.95 0.55 2z2dA8 PHE 163 H -0.72 0.17 0.18 -0.55 8.34 7.41 2z2dA8 PHE 163 HA 0.10 0.02 0.92 -0.75 4.62 4.90 2z2dA8 PHE 163 HB2 0.07 0.06 0.13 -0.04 3.15 3.37 2z2dA8 PHE 163 HB3 0.13 0.00 0.08 -0.04 3.06 3.23 2z2dA8 PHE 163 HD2 0.16 0.09 -0.10 -0.04 7.28 7.39 2z2dA8 PHE 163 HE2 0.09 0.12 -0.25 -0.04 7.38 7.29 2z2dA8 PHE 163 HZ 0.07 -0.14 0.06 -0.04 7.32 7.27 2z2dA8 ALA 164 H 0.07 0.57 0.44 -0.55 8.40 8.94 2z2dA8 ALA 164 HA -0.01 0.16 0.72 -0.75 4.34 4.46 2z2dA8 ALA 164 HB3 -0.60 0.02 -0.10 -0.04 1.41 0.69 2z2dA8 ARG 165 H 0.05 0.29 0.13 -0.55 8.46 8.37 2z2dA8 ARG 165 HA 0.13 0.08 0.91 -0.75 4.34 4.71 2z2dA8 ARG 165 HB2 0.09 0.01 0.14 -0.04 1.90 2.09 2z2dA8 ARG 165 HB3 0.08 -0.20 0.03 -0.04 1.80 1.67 2z2dA8 ARG 165 HG2 0.08 0.08 -0.08 -0.04 1.67 1.71 2z2dA8 ARG 165 HG3 0.06 0.09 -0.06 -0.04 1.67 1.72 2z2dA8 ARG 165 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2z2dA8 ARG 165 HD3 0.05 -0.06 0.01 -0.04 3.22 3.19 2z2dA8 GLY 166 H 0.17 0.15 0.07 -0.55 8.43 8.28 2z2dA8 GLY 166 HA2 0.24 -0.14 0.35 -0.51 4.01 3.96 2z2dA8 GLY 166 HA3 0.17 0.17 0.24 -0.51 4.01 4.08 2z2dA8 ALA 167 H 0.04 -0.01 0.28 -0.55 8.40 8.16 2z2dA8 ALA 167 HA -0.05 0.11 0.33 -0.75 4.34 3.97 2z2dA8 ALA 167 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2z2dA8 HIS 168 H -0.58 0.01 0.06 -0.55 8.41 7.36 2z2dA8 HIS 168 HA -0.04 0.20 0.85 -0.75 4.63 4.88 2z2dA8 HIS 168 HB2 -0.21 -0.04 -0.08 -0.04 3.26 2.89 2z2dA8 HIS 168 HB3 -0.11 0.06 -0.03 -0.04 3.20 3.08 2z2dA8 HIS 168 HD2 -0.26 -0.05 -0.19 -0.04 6.97 6.43 2z2dA8 HIS 168 HE1 -0.58 -0.09 -0.24 -0.04 7.75 6.79 2z2dA8 GLY 169 H -0.42 0.12 -0.03 -0.55 8.43 7.56 2z2dA8 GLY 169 HA2 -0.00 0.09 0.22 -0.51 4.01 3.80 2z2dA8 GLY 169 HA3 0.08 -0.02 0.48 -0.51 4.01 4.04 2z2dA8 ASP 170 H 0.14 0.09 0.06 -0.55 8.40 8.15 2z2dA8 ASP 170 HA 0.03 0.02 0.34 -0.75 4.63 4.26 2z2dA8 ASP 170 HB2 -0.06 0.02 -0.07 -0.04 2.71 2.56 2z2dA8 ASP 170 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2z2dA8 PHE 171 H 0.06 0.09 0.15 -0.55 8.34 8.09 2z2dA8 PHE 171 HA 0.11 -0.01 0.27 -0.75 4.62 4.24 2z2dA8 PHE 171 HB2 -0.21 0.02 -0.26 -0.04 3.15 2.65 2z2dA8 PHE 171 HB3 0.18 0.08 0.29 -0.04 3.06 3.58 2z2dA8 PHE 171 HD2 0.12 -0.04 -0.07 -0.04 7.28 7.25 2z2dA8 PHE 171 HE2 0.05 0.02 -0.03 -0.04 7.38 7.37 2z2dA8 PHE 171 HZ 0.05 0.02 -0.01 -0.04 7.32 7.33 2z2dA8 HIS 172 H 0.55 0.04 0.00 -0.55 8.41 8.46 2z2dA8 HIS 172 HA -0.00 0.24 0.79 -0.75 4.63 4.90 2z2dA8 HIS 172 HB2 -0.04 0.02 0.14 -0.04 3.26 3.34 2z2dA8 HIS 172 HB3 -0.04 0.01 0.19 -0.04 3.20 3.32 2z2dA8 HIS 172 HD2 -0.08 0.01 0.01 -0.04 6.97 6.86 2z2dA8 HIS 172 HE1 -0.30 0.01 -0.06 -0.04 7.75 7.36 2z2dA8 ALA 173 H 0.17 0.22 0.15 -0.55 8.40 8.40 2z2dA8 ALA 173 HA 0.16 -0.05 1.00 -0.75 4.34 4.70 2z2dA8 ALA 173 HB3 0.07 0.05 0.07 -0.04 1.41 1.56 2z2dA8 PHE 174 H 0.36 -0.08 0.22 -0.55 8.34 8.29 2z2dA8 PHE 174 HA 0.12 0.20 0.77 -0.75 4.62 4.95 2z2dA8 PHE 174 HB2 0.17 -0.05 0.05 -0.04 3.15 3.27 2z2dA8 PHE 174 HB3 0.16 -0.05 0.11 -0.04 3.06 3.24 2z2dA8 PHE 174 HD2 0.15 -0.07 -0.19 -0.04 7.28 7.13 2z2dA8 PHE 174 HE2 -0.02 0.07 -0.16 -0.04 7.38 7.23 2z2dA8 PHE 174 HZ -0.95 0.03 -0.11 -0.04 7.32 6.26 2z2dA8 ASP 175 H 0.27 0.06 0.14 -0.55 8.40 8.32 2z2dA8 ASP 175 HA 0.09 0.26 0.78 -0.75 4.63 5.00 2z2dA8 ASP 175 HB2 0.05 0.10 0.11 -0.04 2.71 2.92 2z2dA8 ASP 175 HB3 0.07 -0.00 0.13 -0.04 2.70 2.86 2z2dA8 GLY 176 H 0.07 0.30 0.09 -0.55 8.43 8.34 2z2dA8 GLY 176 HA2 0.08 0.04 0.52 -0.51 4.01 4.15 2z2dA8 GLY 176 HA3 0.05 0.13 0.29 -0.51 4.01 3.98 2z2dA8 LYS 177 H 0.01 0.13 0.06 -0.55 8.42 8.07 2z2dA8 LYS 177 HA -0.01 -0.06 0.34 -0.75 4.32 3.83 2z2dA8 LYS 177 HB2 0.01 0.04 -0.39 -0.04 1.87 1.50 2z2dA8 LYS 177 HB3 0.02 0.04 0.29 -0.04 1.79 2.09 2z2dA8 LYS 177 HG2 0.03 0.02 0.06 -0.04 1.46 1.53 2z2dA8 LYS 177 HG3 0.04 -0.01 0.10 -0.04 1.46 1.54 2z2dA8 LYS 177 HD2 -0.05 0.11 -0.04 -0.04 1.69 1.67 2z2dA8 LYS 177 HD3 -0.02 -0.08 -0.17 -0.04 1.68 1.37 2z2dA8 LYS 177 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2z2dA8 LYS 177 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2z2dA8 GLY 178 H 0.08 0.05 -0.26 -0.55 8.43 7.75 2z2dA8 GLY 178 HA2 0.13 0.07 0.31 -0.51 4.01 4.01 2z2dA8 GLY 178 HA3 0.03 0.13 0.43 -0.51 4.01 4.10 2z2dA8 GLY 179 H -0.06 0.15 0.01 -0.55 8.43 7.99 2z2dA8 GLY 179 HA2 -0.15 0.06 0.36 -0.51 4.01 3.77 2z2dA8 GLY 179 HA3 -0.01 -0.06 0.24 -0.51 4.01 3.67 2z2dA8 ILE 180 H 0.14 -0.01 0.24 -0.55 8.25 8.07 2z2dA8 ILE 180 HA 0.30 0.15 0.75 -0.75 4.18 4.63 2z2dA8 ILE 180 HB 0.45 -0.05 0.02 -0.04 1.89 2.26 2z2dA8 ILE 180 HG12 0.03 0.10 0.05 -0.04 1.49 1.63 2z2dA8 ILE 180 HG13 0.08 -0.10 0.15 -0.04 1.21 1.30 2z2dA8 ILE 180 HG23 0.37 0.02 0.11 -0.04 0.93 1.38 2z2dA8 ILE 180 HD13 -0.35 -0.02 0.09 -0.04 0.88 0.56 2z2dA8 LEU 181 H 0.36 0.08 0.24 -0.55 8.37 8.51 2z2dA8 LEU 181 HA 0.36 0.20 0.94 -0.75 4.35 5.09 2z2dA8 LEU 181 HB2 0.20 0.04 -0.01 -0.04 1.64 1.83 2z2dA8 LEU 181 HB3 0.18 0.03 -0.07 -0.04 1.64 1.74 2z2dA8 LEU 181 HG 0.22 -0.04 -0.01 -0.04 1.64 1.77 2z2dA8 LEU 181 HD13 0.12 0.04 -0.16 -0.04 0.93 0.90 2z2dA8 LEU 181 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2z2dA8 ALA 182 H 0.29 0.17 0.28 -0.55 8.40 8.60 2z2dA8 ALA 182 HA 0.16 0.12 0.40 -0.75 4.34 4.27 2z2dA8 ALA 182 HB3 0.20 0.05 -0.02 -0.04 1.41 1.60 2z2dA8 HIS 183 H -0.19 0.52 0.30 -0.55 8.41 8.50 2z2dA8 HIS 183 HA 0.04 0.09 0.58 -0.75 4.63 4.58 2z2dA8 HIS 183 HB2 -0.11 0.05 0.10 -0.04 3.26 3.26 2z2dA8 HIS 183 HB3 0.23 -0.04 -0.33 -0.04 3.20 3.01 2z2dA8 HIS 183 HD2 0.04 0.11 -0.47 -0.04 6.97 6.61 2z2dA8 HIS 183 HE1 0.48 0.09 -0.17 -0.04 7.75 8.11 2z2dA8 ALA 184 H 0.15 0.26 0.22 -0.55 8.40 8.48 2z2dA8 ALA 184 HA -0.15 0.22 1.00 -0.75 4.34 4.66 2z2dA8 ALA 184 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.39 2z2dA8 PHE 185 H 0.14 0.65 0.12 -0.55 8.34 8.70 2z2dA8 PHE 185 HA 0.02 0.19 0.82 -0.75 4.62 4.89 2z2dA8 PHE 185 HB2 0.01 0.13 -0.07 -0.04 3.15 3.18 2z2dA8 PHE 185 HB3 0.02 -0.11 -0.09 -0.04 3.06 2.83 2z2dA8 PHE 185 HD2 0.12 0.02 -0.43 -0.04 7.28 6.95 2z2dA8 PHE 185 HE2 0.28 -0.01 -0.09 -0.04 7.38 7.53 2z2dA8 PHE 185 HZ 0.22 -0.03 -0.05 -0.04 7.32 7.42 2z2dA8 GLY 186 H 0.01 0.12 -0.04 -0.55 8.43 7.97 2z2dA8 GLY 186 HA2 0.03 0.22 0.86 -0.51 4.01 4.61 2z2dA8 GLY 186 HA3 -0.01 0.21 0.24 -0.51 4.01 3.94 2z2dA8 PRO 187 HA -0.03 0.13 0.34 -0.51 4.44 4.37 2z2dA8 PRO 187 HB2 -0.04 0.01 0.22 -0.04 2.28 2.43 2z2dA8 PRO 187 HB3 -0.04 0.10 0.13 -0.04 2.02 2.16 2z2dA8 PRO 187 HG2 -0.08 -0.02 0.14 -0.04 2.03 2.03 2z2dA8 PRO 187 HG3 -0.06 0.09 0.10 -0.04 2.03 2.12 2z2dA8 PRO 187 HD2 -0.11 -0.08 0.16 -0.04 3.68 3.61 2z2dA8 PRO 187 HD3 -0.06 0.27 0.17 -0.04 3.65 3.99 2z2dA8 GLY 188 H 0.02 0.71 0.37 -0.55 8.43 8.98 2z2dA8 GLY 188 HA2 0.05 0.19 0.75 -0.51 4.01 4.48 2z2dA8 GLY 188 HA3 0.11 -0.06 0.18 -0.51 4.01 3.72 2z2dA8 SER 189 H -0.03 0.13 0.11 -0.55 8.46 8.12 2z2dA8 SER 189 HA -0.06 0.10 0.39 -0.75 4.49 4.17 2z2dA8 SER 189 HB2 -0.03 -0.00 -0.21 -0.04 3.95 3.67 2z2dA8 SER 189 HB3 -0.04 0.05 0.15 -0.04 3.93 4.04 2z2dA8 GLY 190 H -0.02 0.11 0.36 -0.55 8.43 8.34 2z2dA8 GLY 190 HA2 -0.03 0.08 0.31 -0.51 4.01 3.87 2z2dA8 GLY 190 HA3 -0.02 -0.07 0.43 -0.51 4.01 3.84 2z2dA8 ILE 191 H -0.01 0.10 0.13 -0.55 8.25 7.91 2z2dA8 ILE 191 HA -0.05 0.08 0.19 -0.75 4.18 3.65 2z2dA8 ILE 191 HB -0.03 -0.02 0.11 -0.04 1.89 1.90 2z2dA8 ILE 191 HG12 -0.10 0.04 0.04 -0.04 1.49 1.43 2z2dA8 ILE 191 HG13 -0.08 -0.03 0.00 -0.04 1.21 1.06 2z2dA8 ILE 191 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 2z2dA8 ILE 191 HD13 -0.28 -0.02 -0.13 -0.04 0.88 0.41 2z2dA8 GLY 192 H 0.03 0.11 -0.66 -0.55 8.43 7.37 2z2dA8 GLY 192 HA2 0.17 -0.18 -0.04 -0.51 4.01 3.45 2z2dA8 GLY 192 HA3 0.05 -0.08 0.10 -0.51 4.01 3.57 2z2dA8 GLY 193 H 0.10 -0.10 -0.64 -0.55 8.43 7.25 2z2dA8 GLY 193 HA2 0.03 0.12 0.44 -0.51 4.01 4.09 2z2dA8 GLY 193 HA3 -0.00 0.19 0.51 -0.51 4.01 4.20 2z2dA8 ASP 194 H -0.06 0.61 -0.40 -0.55 8.40 8.01 2z2dA8 ASP 194 HA -0.22 0.06 0.76 -0.75 4.63 4.48 2z2dA8 ASP 194 HB2 -0.21 -0.10 0.07 -0.04 2.71 2.42 2z2dA8 ASP 194 HB3 -0.32 -0.10 0.09 -0.04 2.70 2.32 2z2dA8 ALA 195 H -0.41 0.71 0.52 -0.55 8.40 8.67 2z2dA8 ALA 195 HA -0.51 0.22 1.02 -0.75 4.34 4.32 2z2dA8 ALA 195 HB3 -0.37 -0.01 -0.06 -0.04 1.41 0.93 2z2dA8 HIS 196 H -0.73 0.77 0.38 -0.55 8.41 8.28 2z2dA8 HIS 196 HA -0.44 0.43 1.17 -0.75 4.63 5.04 2z2dA8 HIS 196 HB2 -0.77 0.01 0.08 -0.04 3.26 2.54 2z2dA8 HIS 196 HB3 -0.62 -0.04 -0.07 -0.04 3.20 2.43 2z2dA8 HIS 196 HD2 -0.34 0.04 -0.11 -0.04 6.97 6.50 2z2dA8 HIS 196 HE1 -0.06 -0.05 -0.12 -0.04 7.75 7.48 2z2dA8 PHE 197 H 0.03 0.44 0.40 -0.55 8.34 8.66 2z2dA8 PHE 197 HA 0.05 0.22 1.02 -0.75 4.62 5.15 2z2dA8 PHE 197 HB2 0.20 -0.08 0.08 -0.04 3.15 3.31 2z2dA8 PHE 197 HB3 0.02 0.03 -0.06 -0.04 3.06 3.01 2z2dA8 PHE 197 HD2 0.18 0.04 -0.08 -0.04 7.28 7.38 2z2dA8 PHE 197 HE2 0.05 0.06 -0.23 -0.04 7.38 7.21 2z2dA8 PHE 197 HZ 0.01 0.04 -0.21 -0.04 7.32 7.12 2z2dA8 ASP 198 H 0.39 0.65 0.16 -0.55 8.40 9.05 2z2dA8 ASP 198 HA 0.22 0.17 0.48 -0.75 4.63 4.75 2z2dA8 ASP 198 HB2 0.33 0.06 -0.09 -0.04 2.71 2.98 2z2dA8 ASP 198 HB3 0.33 -0.03 0.18 -0.04 2.70 3.14 2z2dA8 GLU 199 H 0.29 0.88 0.34 -0.55 8.60 9.56 2z2dA8 GLU 199 HA 0.86 0.00 0.14 -0.75 4.29 4.54 2z2dA8 GLU 199 HB2 0.30 0.02 -0.05 -0.04 2.09 2.31 2z2dA8 GLU 199 HB3 0.20 -0.02 -0.11 -0.04 1.99 2.02 2z2dA8 GLU 199 HG2 0.37 -0.08 -0.01 -0.04 2.34 2.58 2z2dA8 GLU 199 HG3 0.32 0.02 -0.04 -0.04 2.34 2.60 2z2dA8 ASP 200 H 0.11 0.10 -0.11 -0.55 8.40 7.96 2z2dA8 ASP 200 HA -0.06 0.06 0.27 -0.75 4.63 4.15 2z2dA8 ASP 200 HB2 0.01 0.07 0.09 -0.04 2.71 2.85 2z2dA8 ASP 200 HB3 0.06 -0.10 0.16 -0.04 2.70 2.77 2z2dA8 GLU 201 H 0.01 0.02 -0.49 -0.55 8.60 7.59 2z2dA8 GLU 201 HA -0.12 -0.05 0.38 -0.75 4.29 3.73 2z2dA8 GLU 201 HB2 0.02 -0.28 0.15 -0.04 2.09 1.94 2z2dA8 GLU 201 HB3 0.07 0.02 0.08 -0.04 1.99 2.12 2z2dA8 GLU 201 HG2 -0.37 0.12 -0.30 -0.04 2.34 1.74 2z2dA8 GLU 201 HG3 -0.05 -0.06 -0.27 -0.04 2.34 1.92 2z2dA8 PHE 202 H -0.10 0.07 0.03 -0.55 8.34 7.79 2z2dA8 PHE 202 HA -0.91 0.25 1.08 -0.75 4.62 4.29 2z2dA8 PHE 202 HB2 -0.22 -0.04 0.13 -0.04 3.15 2.98 2z2dA8 PHE 202 HB3 -0.19 -0.01 0.14 -0.04 3.06 2.96 2z2dA8 PHE 202 HD2 -0.25 0.02 0.02 -0.04 7.28 7.03 2z2dA8 PHE 202 HE2 -0.09 -0.02 0.00 -0.04 7.38 7.23 2z2dA8 PHE 202 HZ -0.07 -0.02 0.00 -0.04 7.32 7.19 2z2dA8 TRP 203 H -1.32 0.22 -0.02 -0.55 7.97 6.30 2z2dA8 TRP 203 HA 0.09 0.14 0.73 -0.75 4.62 4.82 2z2dA8 TRP 203 HB2 -0.01 -0.11 -0.22 -0.04 3.23 2.86 2z2dA8 TRP 203 HB3 0.02 0.00 -0.08 -0.04 3.23 3.13 2z2dA8 TRP 203 HD1 0.04 0.02 -0.13 -0.04 7.22 7.11 2z2dA8 TRP 203 HE1 0.01 0.08 -0.56 -0.04 10.20 9.70 2z2dA8 TRP 203 HE3 0.04 -0.02 -0.02 -0.04 7.59 7.55 2z2dA8 TRP 203 HZ2 -0.11 -0.07 0.03 -0.04 7.44 7.24 2z2dA8 TRP 203 HZ3 -0.02 -0.03 -0.02 -0.04 7.13 7.02 2z2dA8 TRP 203 HH2 -0.14 -0.15 0.06 -0.04 7.19 6.92 2z2dA8 THR 204 H 0.21 0.62 0.23 -0.55 8.28 8.79 2z2dA8 THR 204 HA 0.14 0.14 0.79 -0.75 4.39 4.71 2z2dA8 THR 204 HB 0.00 0.08 -0.12 -0.04 4.32 4.24 2z2dA8 THR 204 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 2z2dA8 THR 205 H 0.10 0.25 0.08 -0.55 8.28 8.16 2z2dA8 THR 205 HA 0.05 -0.07 0.83 -0.75 4.39 4.44 2z2dA8 THR 205 HB -0.01 0.05 -0.06 -0.04 4.32 4.26 2z2dA8 THR 205 HG23 -0.04 -0.06 -0.03 -0.04 1.22 1.05 2z2dA8 HIS 206 H 0.05 0.05 0.12 -0.55 8.41 8.09 2z2dA8 HIS 206 HA -0.07 0.08 0.30 -0.75 4.63 4.18 2z2dA8 HIS 206 HB2 -0.08 -0.06 -0.32 -0.04 3.26 2.77 2z2dA8 HIS 206 HB3 -0.05 0.18 0.31 -0.04 3.20 3.60 2z2dA8 HIS 206 HD2 -0.17 -0.04 0.02 -0.04 6.97 6.74 2z2dA8 HIS 206 HE1 -0.08 0.04 0.03 -0.04 7.75 7.69 2z2dA8 SER 207 H -0.17 0.15 0.10 -0.55 8.46 7.99 2z2dA8 SER 207 HA -0.08 0.01 0.43 -0.75 4.49 4.10 2z2dA8 SER 207 HB2 -0.09 0.03 0.12 -0.04 3.95 3.96 2z2dA8 SER 207 HB3 0.03 0.00 0.19 -0.04 3.93 4.12 2z2dA8 GLY 208 H 0.01 0.10 0.37 -0.55 8.43 8.37 2z2dA8 GLY 208 HA2 -0.02 0.09 0.30 -0.51 4.01 3.87 2z2dA8 GLY 208 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72 2z2dA8 GLY 209 H 0.05 0.28 0.11 -0.55 8.43 8.33 2z2dA8 GLY 209 HA2 0.29 -0.03 0.16 -0.51 4.01 3.92 2z2dA8 GLY 209 HA3 -0.03 0.23 0.95 -0.51 4.01 4.65 2z2dA8 THR 210 H 0.08 0.26 0.15 -0.55 8.28 8.23 2z2dA8 THR 210 HA 0.11 -0.04 0.76 -0.75 4.39 4.46 2z2dA8 THR 210 HB 0.11 0.05 0.03 -0.04 4.32 4.46 2z2dA8 THR 210 HG23 0.08 0.02 0.02 -0.04 1.22 1.30 2z2dA8 ASN 211 H 0.06 0.05 0.28 -0.55 8.53 8.38 2z2dA8 ASN 211 HA 0.05 0.27 0.67 -0.75 4.76 5.00 2z2dA8 ASN 211 HB2 0.02 -0.17 0.17 -0.04 2.88 2.86 2z2dA8 ASN 211 HB3 0.04 0.18 0.26 -0.04 2.79 3.23 2z2dA8 ASN 211 HD21 0.06 0.26 -0.00 -0.04 7.03 7.30 2z2dA8 ASN 211 HD22 0.06 -0.12 -0.01 -0.04 7.74 7.63 2z2dA8 LEU 212 H -0.11 0.23 0.06 -0.55 8.37 8.01 2z2dA8 LEU 212 HA -0.41 0.15 0.19 -0.75 4.35 3.52 2z2dA8 LEU 212 HB2 -0.40 0.03 0.02 -0.04 1.64 1.24 2z2dA8 LEU 212 HB3 -0.18 0.03 0.02 -0.04 1.64 1.48 2z2dA8 LEU 212 HG -0.37 -0.01 -0.03 -0.04 1.64 1.18 2z2dA8 LEU 212 HD13 -0.09 0.04 -0.16 -0.04 0.93 0.68 2z2dA8 LEU 212 HD23 -0.89 0.00 -0.04 -0.04 0.89 -0.08 2z2dA8 PHE 213 H 0.03 0.06 -0.17 -0.55 8.34 7.70 2z2dA8 PHE 213 HA -0.16 0.14 0.34 -0.75 4.62 4.18 2z2dA8 PHE 213 HB2 -0.14 0.03 0.13 -0.04 3.15 3.14 2z2dA8 PHE 213 HB3 -0.20 -0.09 0.08 -0.04 3.06 2.81 2z2dA8 PHE 213 HD2 -0.38 0.06 -0.01 -0.04 7.28 6.90 2z2dA8 PHE 213 HE2 -1.03 0.02 -0.19 -0.04 7.38 6.14 2z2dA8 PHE 213 HZ -0.29 0.10 -0.11 -0.04 7.32 6.98 2z2dA8 LEU 214 H -0.06 0.01 -0.25 -0.55 8.37 7.52 2z2dA8 LEU 214 HA -0.59 0.13 0.35 -0.75 4.35 3.50 2z2dA8 LEU 214 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 2z2dA8 LEU 214 HB3 -0.00 -0.15 0.18 -0.04 1.64 1.63 2z2dA8 LEU 214 HG 0.02 0.05 -0.21 -0.04 1.64 1.46 2z2dA8 LEU 214 HD13 0.14 0.03 -0.18 -0.04 0.93 0.88 2z2dA8 LEU 214 HD23 0.04 -0.05 0.05 -0.04 0.89 0.88 2z2dA8 THR 215 H -0.08 0.34 -0.15 -0.55 8.28 7.84 2z2dA8 THR 215 HA 0.10 0.10 0.36 -0.75 4.39 4.20 2z2dA8 THR 215 HB -0.05 0.02 -0.14 -0.04 4.32 4.12 2z2dA8 THR 215 HG23 0.22 0.03 -0.16 -0.04 1.22 1.27 2z2dA8 ALA 216 H -0.11 0.59 -0.30 -0.55 8.40 8.04 2z2dA8 ALA 216 HA 0.33 0.02 0.39 -0.75 4.34 4.32 2z2dA8 ALA 216 HB3 -0.07 -0.03 -0.01 -0.04 1.41 1.26 2z2dA8 VAL 217 H -0.28 0.66 -0.11 -0.55 8.24 7.97 2z2dA8 VAL 217 HA -0.02 0.04 0.36 -0.75 4.13 3.77 2z2dA8 VAL 217 HB -0.13 0.03 0.04 -0.04 2.12 2.03 2z2dA8 VAL 217 HG13 -0.18 0.02 -0.07 -0.04 0.97 0.70 2z2dA8 VAL 217 HG23 -1.19 -0.06 0.01 -0.04 0.95 -0.34 2z2dA8 HIS 218 H 0.09 0.32 -0.35 -0.55 8.41 7.93 2z2dA8 HIS 218 HA -0.02 0.13 0.40 -0.75 4.63 4.38 2z2dA8 HIS 218 HB2 -0.02 0.06 0.06 -0.04 3.26 3.33 2z2dA8 HIS 218 HB3 0.03 -0.02 0.03 -0.04 3.20 3.19 2z2dA8 HIS 218 HD2 -0.79 -0.04 -0.04 -0.04 6.97 6.05 2z2dA8 HIS 218 HE1 0.25 0.06 -0.41 -0.04 7.75 7.60 2z2dA8 GLU 219 H 0.14 0.50 -0.19 -0.55 8.60 8.49 2z2dA8 GLU 219 HA 0.07 0.00 0.34 -0.75 4.29 3.94 2z2dA8 GLU 219 HB2 -0.12 -0.09 -0.04 -0.04 2.09 1.81 2z2dA8 GLU 219 HB3 0.07 0.17 0.09 -0.04 1.99 2.29 2z2dA8 GLU 219 HG2 0.10 0.19 0.08 -0.04 2.34 2.67 2z2dA8 GLU 219 HG3 0.00 0.06 -0.38 -0.04 2.34 1.98 2z2dA8 ILE 220 H 0.05 0.50 -0.25 -0.55 8.25 8.01 2z2dA8 ILE 220 HA 0.02 0.08 0.43 -0.75 4.18 3.96 2z2dA8 ILE 220 HB -0.22 -0.02 -0.04 -0.04 1.89 1.56 2z2dA8 ILE 220 HG12 0.07 0.07 0.18 -0.04 1.49 1.78 2z2dA8 ILE 220 HG13 0.06 0.10 -0.19 -0.04 1.21 1.13 2z2dA8 ILE 220 HG23 -0.11 -0.02 -0.06 -0.04 0.93 0.70 2z2dA8 ILE 220 HD13 -0.24 -0.04 -0.22 -0.04 0.88 0.34 2z2dA8 GLY 221 H 0.04 0.37 -0.36 -0.55 8.43 7.93 2z2dA8 GLY 221 HA2 -1.14 -0.00 0.41 -0.51 4.01 2.77 2z2dA8 GLY 221 HA3 -0.14 0.10 0.32 -0.51 4.01 3.78 2z2dA8 HIS 222 H -0.05 0.34 -0.35 -0.55 8.41 7.81 2z2dA8 HIS 222 HA -0.10 0.17 0.38 -0.75 4.63 4.33 2z2dA8 HIS 222 HB2 0.00 0.12 0.09 -0.04 3.26 3.44 2z2dA8 HIS 222 HB3 -0.02 -0.05 -0.18 -0.04 3.20 2.91 2z2dA8 HIS 222 HD2 0.02 -0.12 -0.03 -0.04 6.97 6.79 2z2dA8 HIS 222 HE1 -1.24 -0.13 -0.12 -0.04 7.75 6.22 2z2dA8 SER 223 H 0.03 0.24 -0.26 -0.55 8.46 7.92 2z2dA8 SER 223 HA 0.02 -0.02 0.46 -0.75 4.49 4.20 2z2dA8 SER 223 HB2 0.08 0.04 0.12 -0.04 3.95 4.15 2z2dA8 SER 223 HB3 0.06 -0.07 0.09 -0.04 3.93 3.97 2z2dA8 LEU 224 H -0.14 0.44 -0.18 -0.55 8.37 7.94 2z2dA8 LEU 224 HA 0.06 -0.04 0.22 -0.75 4.35 3.83 2z2dA8 LEU 224 HB2 -0.49 0.26 0.21 -0.04 1.64 1.57 2z2dA8 LEU 224 HB3 -0.32 -0.05 -0.02 -0.04 1.64 1.21 2z2dA8 LEU 224 HG -0.61 0.24 0.02 -0.04 1.64 1.25 2z2dA8 LEU 224 HD13 -2.11 -0.01 -0.01 -0.04 0.93 -1.25 2z2dA8 LEU 224 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 2z2dA8 GLY 225 H -0.10 0.34 -0.22 -0.55 8.43 7.90 2z2dA8 GLY 225 HA2 0.00 0.04 0.16 -0.51 4.01 3.70 2z2dA8 GLY 225 HA3 0.04 0.04 0.62 -0.51 4.01 4.21 2z2dA8 LEU 226 H -0.07 0.15 0.16 -0.55 8.37 8.06 2z2dA8 LEU 226 HA 0.03 0.09 0.92 -0.75 4.35 4.63 2z2dA8 LEU 226 HB2 0.01 0.00 0.13 -0.04 1.64 1.75 2z2dA8 LEU 226 HB3 0.01 0.16 -0.02 -0.04 1.64 1.75 2z2dA8 LEU 226 HG 0.03 0.03 0.06 -0.04 1.64 1.73 2z2dA8 LEU 226 HD13 0.07 -0.00 0.02 -0.04 0.93 0.97 2z2dA8 LEU 226 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 2z2dA8 GLY 227 H 0.05 0.03 0.04 -0.55 8.43 8.00 2z2dA8 GLY 227 HA2 0.11 0.20 0.50 -0.51 4.01 4.30 2z2dA8 GLY 227 HA3 0.11 -0.14 0.32 -0.51 4.01 3.79 2z2dA8 HIS 228 H 0.27 -0.00 0.02 -0.55 8.41 8.15 2z2dA8 HIS 228 HA 0.01 0.30 0.41 -0.75 4.63 4.60 2z2dA8 HIS 228 HB2 0.13 -0.13 0.20 -0.04 3.26 3.43 2z2dA8 HIS 228 HB3 0.13 -0.14 0.13 -0.04 3.20 3.27 2z2dA8 HIS 228 HD2 0.30 0.12 -0.11 -0.04 6.97 7.23 2z2dA8 HIS 228 HE1 0.20 0.00 0.01 -0.04 7.75 7.92 2z2dA8 SER 229 H 0.21 0.01 0.07 -0.55 8.46 8.20 2z2dA8 SER 229 HA 0.09 0.18 0.33 -0.75 4.49 4.34 2z2dA8 SER 229 HB2 0.09 -0.01 0.04 -0.04 3.95 4.02 2z2dA8 SER 229 HB3 0.08 0.30 -0.34 -0.04 3.93 3.93 2z2dA8 SER 230 H 0.15 0.10 0.17 -0.55 8.46 8.34 2z2dA8 SER 230 HA 0.05 0.02 0.32 -0.75 4.49 4.13 2z2dA8 SER 230 HB2 0.06 -0.02 -0.22 -0.04 3.95 3.72 2z2dA8 SER 230 HB3 0.04 0.12 0.31 -0.04 3.93 4.36 2z2dA8 ASP 231 H 0.11 0.07 -0.29 -0.55 8.40 7.74 2z2dA8 ASP 231 HA -0.01 0.33 0.92 -0.75 4.63 5.11 2z2dA8 ASP 231 HB2 0.06 -0.07 -0.07 -0.04 2.71 2.59 2z2dA8 ASP 231 HB3 0.01 0.02 -0.05 -0.04 2.70 2.63 2z2dA8 PRO 232 HA -1.08 0.09 0.33 -0.51 4.44 3.27 2z2dA8 PRO 232 HB2 -0.29 0.06 0.13 -0.04 2.28 2.13 2z2dA8 PRO 232 HB3 -0.33 0.01 0.08 -0.04 2.02 1.74 2z2dA8 PRO 232 HG2 -0.12 0.06 -0.01 -0.04 2.03 1.92 2z2dA8 PRO 232 HG3 -0.12 0.07 0.06 -0.04 2.03 2.00 2z2dA8 PRO 232 HD2 -0.06 0.11 0.17 -0.04 3.68 3.86 2z2dA8 PRO 232 HD3 -0.09 0.21 0.23 -0.04 3.65 3.96 2z2dA8 LYS 233 H 0.01 -0.00 -0.84 -0.55 8.42 7.04 2z2dA8 LYS 233 HA 0.10 0.21 0.78 -0.75 4.32 4.67 2z2dA8 LYS 233 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 2z2dA8 LYS 233 HB3 -0.01 0.03 -0.14 -0.04 1.79 1.63 2z2dA8 LYS 233 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 2z2dA8 LYS 233 HG3 0.02 -0.07 -0.17 -0.04 1.46 1.19 2z2dA8 LYS 233 HD2 0.00 0.00 -0.13 -0.04 1.69 1.53 2z2dA8 LYS 233 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2z2dA8 LYS 233 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 2z2dA8 LYS 233 HE3 0.02 -0.00 -0.22 -0.04 2.99 2.76 2z2dA8 ALA 234 H 0.36 0.28 -0.04 -0.55 8.40 8.44 2z2dA8 ALA 234 HA -0.02 0.14 0.88 -0.75 4.34 4.58 2z2dA8 ALA 234 HB3 0.07 0.04 -0.00 -0.04 1.41 1.47 2z2dA8 VAL 235 H -0.24 0.19 0.04 -0.55 8.24 7.67 2z2dA8 VAL 235 HA -0.75 0.00 0.36 -0.75 4.13 2.99 2z2dA8 VAL 235 HB -0.48 0.00 0.08 -0.04 2.12 1.69 2z2dA8 VAL 235 HG13 -0.55 0.02 -0.14 -0.04 0.97 0.26 2z2dA8 VAL 235 HG23 -1.09 -0.01 -0.20 -0.04 0.95 -0.40 2z2dA8 MET 236 H -0.78 0.26 0.45 -0.55 8.47 7.85 2z2dA8 MET 236 HA -0.69 -0.01 0.29 -0.75 4.52 3.36 2z2dA8 MET 236 HB2 -0.07 -0.06 -0.56 -0.04 2.15 1.42 2z2dA8 MET 236 HB3 -0.13 -0.03 -0.14 -0.04 2.03 1.69 2z2dA8 MET 236 HG2 0.26 0.10 0.21 -0.04 2.63 3.15 2z2dA8 MET 236 HG3 0.13 0.13 0.05 -0.04 2.56 2.83 2z2dA8 MET 236 HE3 -0.44 -0.02 -0.28 -0.04 2.10 1.32 2z2dA8 PHE 237 H -0.29 0.48 0.15 -0.55 8.34 8.13 2z2dA8 PHE 237 HA 0.16 -0.09 0.49 -0.75 4.62 4.42 2z2dA8 PHE 237 HB2 0.04 -0.13 0.03 -0.04 3.15 3.04 2z2dA8 PHE 237 HB3 0.02 0.09 0.19 -0.04 3.06 3.32 2z2dA8 PHE 237 HD2 0.02 -0.06 -0.20 -0.04 7.28 7.00 2z2dA8 PHE 237 HE2 -0.03 0.10 -0.29 -0.04 7.38 7.13 2z2dA8 PHE 237 HZ -0.03 -0.00 -0.11 -0.04 7.32 7.14 2z2dA8 PRO 238 HA 0.53 0.17 0.44 -0.51 4.44 5.06 2z2dA8 PRO 238 HB2 0.10 -0.00 -0.10 -0.04 2.28 2.23 2z2dA8 PRO 238 HB3 -0.08 0.07 0.08 -0.04 2.02 2.05 2z2dA8 PRO 238 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 2z2dA8 PRO 238 HG3 -0.28 0.05 0.07 -0.04 2.03 1.83 2z2dA8 PRO 238 HD2 0.18 0.01 0.21 -0.04 3.68 4.03 2z2dA8 PRO 238 HD3 -0.07 0.10 0.24 -0.04 3.65 3.88 2z2dA8 THR 239 H 0.28 0.03 -0.17 -0.55 8.28 7.88 2z2dA8 THR 239 HA 0.14 -0.01 0.35 -0.75 4.39 4.11 2z2dA8 THR 239 HB -0.46 -0.04 -0.03 -0.04 4.32 3.75 2z2dA8 THR 239 HG23 -0.09 0.03 -0.28 -0.04 1.22 0.84 2z2dA8 TYR 240 H 0.28 0.09 0.19 -0.55 8.29 8.30 2z2dA8 TYR 240 HA 0.21 0.07 0.53 -0.75 4.56 4.62 2z2dA8 TYR 240 HB2 0.14 0.06 0.16 -0.04 3.06 3.38 2z2dA8 TYR 240 HB3 0.11 -0.04 0.22 -0.04 2.98 3.23 2z2dA8 TYR 240 HD2 0.16 -0.06 -0.17 -0.04 7.15 7.04 2z2dA8 TYR 240 HE2 0.21 -0.07 -0.26 -0.04 6.85 6.68 2z2dA8 LYS 241 H 0.12 0.34 0.07 -0.55 8.42 8.39 2z2dA8 LYS 241 HA 0.14 0.06 0.55 -0.75 4.32 4.31 2z2dA8 LYS 241 HB2 0.05 0.08 -0.24 -0.04 1.87 1.72 2z2dA8 LYS 241 HB3 0.11 0.03 -0.11 -0.04 1.79 1.78 2z2dA8 LYS 241 HG2 -0.20 0.01 -0.07 -0.04 1.46 1.16 2z2dA8 LYS 241 HG3 -0.06 -0.00 -0.08 -0.04 1.46 1.27 2z2dA8 LYS 241 HD2 0.06 -0.06 -0.22 -0.04 1.69 1.43 2z2dA8 LYS 241 HD3 -0.14 0.15 -0.91 -0.04 1.68 0.74 2z2dA8 LYS 241 HE2 -0.10 0.01 -0.07 -0.04 2.99 2.79 2z2dA8 LYS 241 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2z2dA8 TYR 242 H 0.19 0.18 0.02 -0.55 8.29 8.14 2z2dA8 TYR 242 HA 0.04 -0.04 0.42 -0.75 4.56 4.23 2z2dA8 TYR 242 HB2 0.07 -0.26 -0.07 -0.04 3.06 2.75 2z2dA8 TYR 242 HB3 0.10 0.04 0.10 -0.04 2.98 3.18 2z2dA8 TYR 242 HD2 0.14 -0.04 -0.03 -0.04 7.15 7.17 2z2dA8 TYR 242 HE2 0.07 0.03 0.00 -0.04 6.85 6.92 2z2dA8 VAL 243 H 0.16 0.09 0.25 -0.55 8.24 8.19 2z2dA8 VAL 243 HA 0.04 0.31 0.98 -0.75 4.13 4.70 2z2dA8 VAL 243 HB 0.11 0.21 0.02 -0.04 2.12 2.43 2z2dA8 VAL 243 HG13 0.28 0.00 0.06 -0.04 0.97 1.27 2z2dA8 VAL 243 HG23 0.11 -0.00 0.02 -0.04 0.95 1.04 2z2dA8 ASP 244 H 0.16 0.21 0.12 -0.55 8.40 8.35 2z2dA8 ASP 244 HA 0.06 0.27 0.45 -0.75 4.63 4.66 2z2dA8 ASP 244 HB2 0.04 -0.25 0.18 -0.04 2.71 2.64 2z2dA8 ASP 244 HB3 0.11 0.08 -0.46 -0.04 2.70 2.40 2z2dA8 ILE 245 H 0.13 -0.00 -0.60 -0.55 8.25 7.22 2z2dA8 ILE 245 HA 0.16 -0.02 0.25 -0.75 4.18 3.82 2z2dA8 ILE 245 HB -0.16 0.20 0.43 -0.04 1.89 2.31 2z2dA8 ILE 245 HG12 -0.10 -0.03 -0.04 -0.04 1.49 1.28 2z2dA8 ILE 245 HG13 -0.00 -0.22 -0.62 -0.04 1.21 0.33 2z2dA8 ILE 245 HG23 -0.34 0.03 0.09 -0.04 0.93 0.67 2z2dA8 ILE 245 HD13 -0.16 -0.02 -0.01 -0.04 0.88 0.65 2z2dA8 ASN 246 H 0.03 0.27 -0.28 -0.55 8.53 8.00 2z2dA8 ASN 246 HA -0.02 0.09 -0.06 -0.75 4.76 4.02 2z2dA8 ASN 246 HB2 0.03 0.22 0.15 -0.04 2.88 3.24 2z2dA8 ASN 246 HB3 0.02 0.02 -0.11 -0.04 2.79 2.68 2z2dA8 ASN 246 HD21 -0.06 -0.03 -0.12 -0.04 7.03 6.79 2z2dA8 ASN 246 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 2z2dA8 THR 247 H 0.08 -0.04 -0.13 -0.55 8.28 7.64 2z2dA8 THR 247 HA 0.04 0.26 0.83 -0.75 4.39 4.77 2z2dA8 THR 247 HB 0.02 0.04 0.06 -0.04 4.32 4.40 2z2dA8 THR 247 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 2z2dA8 PHE 248 H 0.22 -0.21 -0.26 -0.55 8.34 7.54 2z2dA8 PHE 248 HA 0.02 0.03 0.32 -0.75 4.62 4.22 2z2dA8 PHE 248 HB2 0.10 -0.20 0.07 -0.04 3.15 3.07 2z2dA8 PHE 248 HB3 0.14 0.08 0.10 -0.04 3.06 3.35 2z2dA8 PHE 248 HD2 0.10 -0.02 -0.17 -0.04 7.28 7.14 2z2dA8 PHE 248 HE2 -0.21 0.05 -0.07 -0.04 7.38 7.11 2z2dA8 PHE 248 HZ -0.44 0.07 -0.10 -0.04 7.32 6.81 2z2dA8 ARG 249 H -0.11 0.28 0.34 -0.55 8.46 8.41 2z2dA8 ARG 249 HA 0.04 0.05 0.66 -0.75 4.34 4.34 2z2dA8 ARG 249 HB2 0.04 0.10 -0.27 -0.04 1.90 1.73 2z2dA8 ARG 249 HB3 -0.00 0.07 -0.06 -0.04 1.80 1.77 2z2dA8 ARG 249 HG2 -0.01 -0.09 0.08 -0.04 1.67 1.60 2z2dA8 ARG 249 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2z2dA8 ARG 249 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.00 2z2dA8 ARG 249 HD3 -0.03 -0.08 -0.55 -0.04 3.22 2.53 2z2dA8 LEU 250 H -0.08 0.22 0.15 -0.55 8.37 8.12 2z2dA8 LEU 250 HA -0.12 0.10 0.91 -0.75 4.35 4.48 2z2dA8 LEU 250 HB2 -0.13 0.07 0.05 -0.04 1.64 1.59 2z2dA8 LEU 250 HB3 -0.18 -0.02 0.10 -0.04 1.64 1.50 2z2dA8 LEU 250 HG -0.28 -0.12 -0.11 -0.04 1.64 1.10 2z2dA8 LEU 250 HD13 -0.13 0.03 0.08 -0.04 0.93 0.87 2z2dA8 LEU 250 HD23 -0.56 0.05 -0.03 -0.04 0.89 0.30 2z2dA8 SER 251 H -0.05 0.12 0.24 -0.55 8.46 8.22 2z2dA8 SER 251 HA -0.02 0.18 0.75 -0.75 4.49 4.64 2z2dA8 SER 251 HB2 -0.02 0.12 0.17 -0.04 3.95 4.18 2z2dA8 SER 251 HB3 -0.01 -0.20 0.00 -0.04 3.93 3.68 2z2dA8 ALA 252 H -0.01 0.20 0.19 -0.55 8.40 8.24 2z2dA8 ALA 252 HA -0.00 0.17 0.27 -0.75 4.34 4.03 2z2dA8 ALA 252 HB3 0.00 0.05 0.09 -0.04 1.41 1.50 2z2dA8 ASP 253 H -0.00 0.06 -0.14 -0.55 8.40 7.77 2z2dA8 ASP 253 HA 0.01 0.14 0.41 -0.75 4.63 4.43 2z2dA8 ASP 253 HB2 0.00 -0.07 0.07 -0.04 2.71 2.67 2z2dA8 ASP 253 HB3 0.00 0.07 -0.08 -0.04 2.70 2.65 2z2dA8 ASP 254 H -0.00 0.04 -0.34 -0.55 8.40 7.55 2z2dA8 ASP 254 HA 0.01 0.09 0.43 -0.75 4.63 4.41 2z2dA8 ASP 254 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.72 2z2dA8 ASP 254 HB3 -0.03 0.05 0.19 -0.04 2.70 2.87 2z2dA8 ILE 255 H -0.00 0.51 -0.04 -0.55 8.25 8.17 2z2dA8 ILE 255 HA 0.08 0.09 0.46 -0.75 4.18 4.05 2z2dA8 ILE 255 HB 0.05 0.10 0.01 -0.04 1.89 2.01 2z2dA8 ILE 255 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.21 2z2dA8 ILE 255 HG13 0.01 0.05 0.16 -0.04 1.21 1.39 2z2dA8 ILE 255 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.85 2z2dA8 ILE 255 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2z2dA8 ARG 256 H 0.02 0.46 -0.24 -0.55 8.46 8.16 2z2dA8 ARG 256 HA 0.04 0.09 0.45 -0.75 4.34 4.17 2z2dA8 ARG 256 HB2 0.01 -0.04 0.14 -0.04 1.90 1.98 2z2dA8 ARG 256 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 2z2dA8 ARG 256 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2z2dA8 ARG 256 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 2z2dA8 ARG 256 HD2 0.01 -0.12 -0.07 -0.04 3.22 2.99 2z2dA8 ARG 256 HD3 0.01 -0.13 -0.42 -0.04 3.22 2.64 2z2dA8 GLY 257 H 0.02 0.41 -0.30 -0.55 8.43 8.01 2z2dA8 GLY 257 HA2 -0.01 0.03 0.45 -0.51 4.01 3.97 2z2dA8 GLY 257 HA3 0.01 0.04 0.35 -0.51 4.01 3.89 2z2dA8 ILE 258 H 0.03 0.40 -0.10 -0.55 8.25 8.04 2z2dA8 ILE 258 HA -0.06 0.01 0.46 -0.75 4.18 3.84 2z2dA8 ILE 258 HB 0.11 -0.04 0.09 -0.04 1.89 2.00 2z2dA8 ILE 258 HG12 0.17 0.25 0.22 -0.04 1.49 2.10 2z2dA8 ILE 258 HG13 0.25 0.02 -0.27 -0.04 1.21 1.17 2z2dA8 ILE 258 HG23 0.14 -0.02 0.09 -0.04 0.93 1.10 2z2dA8 ILE 258 HD13 0.48 -0.01 0.02 -0.04 0.88 1.33 2z2dA8 GLN 259 H 0.03 0.42 -0.12 -0.55 8.47 8.25 2z2dA8 GLN 259 HA -0.12 -0.00 0.48 -0.75 4.36 3.97 2z2dA8 GLN 259 HB2 0.15 -0.11 0.05 -0.04 2.15 2.20 2z2dA8 GLN 259 HB3 0.22 0.38 0.25 -0.04 2.02 2.83 2z2dA8 GLN 259 HG2 0.09 0.06 0.04 -0.04 2.40 2.55 2z2dA8 GLN 259 HG3 0.04 -0.04 0.19 -0.04 2.39 2.53 2z2dA8 GLN 259 HE21 0.05 -0.04 -0.06 -0.04 6.97 6.88 2z2dA8 GLN 259 HE22 0.04 -0.09 -0.03 -0.04 7.69 7.57 2z2dA8 SER 260 H -0.06 0.21 -0.61 -0.55 8.46 7.44 2z2dA8 SER 260 HA -0.02 -0.01 0.34 -0.75 4.49 4.04 2z2dA8 SER 260 HB2 -0.02 0.11 0.17 -0.04 3.95 4.18 2z2dA8 SER 260 HB3 -0.04 0.17 0.10 -0.04 3.93 4.11 2z2dA8 LEU 261 H -0.30 0.20 -0.87 -0.55 8.37 6.85 2z2dA8 LEU 261 HA -0.08 0.02 0.80 -0.75 4.35 4.33 2z2dA8 LEU 261 HB2 -0.48 0.23 0.24 -0.04 1.64 1.59 2z2dA8 LEU 261 HB3 -0.17 -0.06 0.07 -0.04 1.64 1.44 2z2dA8 LEU 261 HG -0.09 -0.00 -0.02 -0.04 1.64 1.48 2z2dA8 LEU 261 HD13 -0.10 0.00 0.08 -0.04 0.93 0.86 2z2dA8 LEU 261 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.79 2z2dA8 TYR 262 H -0.79 0.13 0.09 -0.55 8.29 7.17 2z2dA8 TYR 262 HA 0.04 0.03 0.56 -0.75 4.56 4.43 2z2dA8 TYR 262 HB2 0.05 -0.02 0.14 -0.04 3.06 3.19 2z2dA8 TYR 262 HB3 0.04 -0.03 0.13 -0.04 2.98 3.08 2z2dA8 TYR 262 HD2 0.04 0.00 -0.13 -0.04 7.15 7.03 2z2dA8 TYR 262 HE2 0.04 -0.02 0.01 -0.04 6.85 6.84 2z2dA8 GLY 263 H 0.23 0.21 0.05 -0.55 8.43 8.37 2z2dA8 GLY 263 HA2 0.18 0.28 0.50 -0.51 4.01 4.45 2z2dA8 GLY 263 HA3 0.11 0.04 0.18 -0.51 4.01 3.83