============================================================================= 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 12.189 -5.896 -7.345 -99.200 -91.000 TRP6 4 1.020 12.473 -6.595 -5.083 -99.200 -91.000 HIS 7 0.900 23.350 -0.714 -3.459 -99.200 -91.000 TYR 8 0.840 19.122 -4.655 -10.705 -99.200 -91.000 TYR 11 0.840 16.300 2.191 -20.895 -99.200 -91.000 TYR 16 0.840 15.740 -2.124 -30.612 -99.200 -91.000 TYR 27 0.840 29.042 3.201 -28.958 -99.200 -91.000 PHE 33 1.000 21.178 2.865 -18.152 -99.200 -91.000 TRP 36 1.040 23.072 9.921 -16.359 -99.200 -91.000 TRP6 36 1.020 23.339 11.964 -15.177 -99.200 -91.000 PHE 44 1.000 21.155 4.017 -13.046 -99.200 -91.000 PHE 58 1.000 12.465 4.524 -28.823 -99.200 -91.000 HIS 63 0.900 3.813 10.475 -26.692 -99.200 -91.000 PHE 66 1.000 2.465 14.919 -20.957 -99.200 -91.000 HIS 67 0.900 -5.106 14.493 -25.268 -99.200 -91.000 PHE 69 1.000 5.929 15.669 -26.918 -99.200 -91.000 HIS 78 0.900 6.541 12.844 -21.890 -99.200 -91.000 PHE 80 1.000 4.197 13.213 -14.262 -99.200 -91.000 HIS 91 0.900 6.423 7.844 -22.664 -99.200 -91.000 PHE 92 1.000 13.309 9.154 -25.652 -99.200 -91.000 PHE 97 1.000 14.763 12.422 -40.619 -99.200 -91.000 TRP 98 1.040 14.077 11.406 -32.712 -99.200 -91.000 TRP6 98 1.020 13.756 9.691 -31.143 -99.200 -91.000 HIS 101 0.900 28.827 8.403 -35.874 -99.200 -91.000 PHE 108 1.000 25.984 10.607 -24.257 -99.200 -91.000 HIS 113 0.900 16.557 16.293 -19.693 -99.200 -91.000 HIS 117 0.900 14.056 14.865 -15.458 -99.200 -91.000 HIS 123 0.900 14.401 19.863 -15.856 -99.200 -91.000 PHE 132 1.000 21.409 22.819 -19.848 -99.200 -91.000 TYR 135 0.840 18.667 20.050 -28.666 -99.200 -91.000 TYR 137 0.840 23.090 21.534 -31.531 -99.200 -91.000 PHE 143 1.000 26.833 14.117 -21.692 -99.200 -91.000 TYR 157 0.840 20.693 8.615 -5.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z2dA11 GLY 106 HA2 -0.06 -0.09 0.14 -0.51 4.01 3.50 2z2dA11 GLY 106 HA3 -0.05 -0.04 0.17 -0.51 4.01 3.58 2z2dA11 PRO 107 HA -0.19 0.01 0.34 -0.51 4.44 4.10 2z2dA11 PRO 107 HB2 -0.66 0.02 -0.12 -0.04 2.28 1.48 2z2dA11 PRO 107 HB3 -0.37 0.02 0.05 -0.04 2.02 1.68 2z2dA11 PRO 107 HG2 -0.23 0.02 0.04 -0.04 2.03 1.81 2z2dA11 PRO 107 HG3 -0.17 0.02 0.06 -0.04 2.03 1.89 2z2dA11 PRO 107 HD2 -0.13 0.09 0.15 -0.04 3.68 3.74 2z2dA11 PRO 107 HD3 -0.10 0.08 0.14 -0.04 3.65 3.73 2z2dA11 VAL 108 H -0.25 0.13 0.11 -0.55 8.24 7.68 2z2dA11 VAL 108 HA -0.16 0.17 0.85 -0.75 4.13 4.24 2z2dA11 VAL 108 HB -0.06 -0.01 0.04 -0.04 2.12 2.04 2z2dA11 VAL 108 HG13 0.01 0.08 -0.11 -0.04 0.97 0.90 2z2dA11 VAL 108 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.69 2z2dA11 TRP 109 H 0.03 0.16 0.07 -0.55 7.97 7.68 2z2dA11 TRP 109 HA 0.03 0.05 0.62 -0.75 4.62 4.57 2z2dA11 TRP 109 HB2 0.10 -0.03 0.11 -0.04 3.23 3.37 2z2dA11 TRP 109 HB3 0.09 0.06 0.00 -0.04 3.23 3.34 2z2dA11 TRP 109 HD1 0.04 0.02 0.00 -0.04 7.22 7.24 2z2dA11 TRP 109 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 2z2dA11 TRP 109 HE3 0.01 0.08 0.03 -0.04 7.59 7.67 2z2dA11 TRP 109 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.32 2z2dA11 TRP 109 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 2z2dA11 TRP 109 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 2z2dA11 ARG 110 H 0.22 0.23 0.31 -0.55 8.46 8.67 2z2dA11 ARG 110 HA 0.12 0.18 0.74 -0.75 4.34 4.62 2z2dA11 ARG 110 HB2 0.04 0.01 0.07 -0.04 1.90 1.98 2z2dA11 ARG 110 HB3 0.06 0.03 -0.29 -0.04 1.80 1.56 2z2dA11 ARG 110 HG2 0.05 -0.04 -0.05 -0.04 1.67 1.59 2z2dA11 ARG 110 HG3 0.05 0.00 -0.42 -0.04 1.67 1.26 2z2dA11 ARG 110 HD2 0.03 0.03 -0.04 -0.04 3.22 3.21 2z2dA11 ARG 110 HD3 0.02 0.06 -0.04 -0.04 3.22 3.22 2z2dA11 LYS 111 H 0.00 0.16 0.03 -0.55 8.42 8.05 2z2dA11 LYS 111 HA -0.02 0.01 0.41 -0.75 4.32 3.97 2z2dA11 LYS 111 HB2 0.08 -0.01 -0.08 -0.04 1.87 1.83 2z2dA11 LYS 111 HB3 0.12 0.05 0.38 -0.04 1.79 2.30 2z2dA11 LYS 111 HG2 0.12 -0.04 0.02 -0.04 1.46 1.53 2z2dA11 LYS 111 HG3 0.11 -0.01 0.06 -0.04 1.46 1.58 2z2dA11 LYS 111 HD2 0.09 -0.02 0.01 -0.04 1.69 1.73 2z2dA11 LYS 111 HD3 0.13 -0.02 0.03 -0.04 1.68 1.77 2z2dA11 LYS 111 HE2 0.03 0.03 0.07 -0.04 2.99 3.08 2z2dA11 LYS 111 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.98 2z2dA11 HIS 112 H -0.08 0.17 0.05 -0.55 8.41 8.00 2z2dA11 HIS 112 HA -0.04 0.05 0.41 -0.75 4.63 4.30 2z2dA11 HIS 112 HB2 0.04 0.00 -0.38 -0.04 3.26 2.88 2z2dA11 HIS 112 HB3 0.04 0.03 0.16 -0.04 3.20 3.39 2z2dA11 HIS 112 HD2 0.02 -0.03 -0.00 -0.04 6.97 6.92 2z2dA11 HIS 112 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 2z2dA11 TYR 113 H 0.20 0.66 -0.35 -0.55 8.29 8.25 2z2dA11 TYR 113 HA -0.08 0.22 0.90 -0.75 4.56 4.84 2z2dA11 TYR 113 HB2 -0.02 -0.04 -0.03 -0.04 3.06 2.92 2z2dA11 TYR 113 HB3 -0.02 0.00 0.01 -0.04 2.98 2.93 2z2dA11 TYR 113 HD2 -0.03 -0.01 -0.19 -0.04 7.15 6.88 2z2dA11 TYR 113 HE2 -0.04 -0.04 -0.12 -0.04 6.85 6.61 2z2dA11 ILE 114 H -0.59 0.62 0.29 -0.55 8.25 8.01 2z2dA11 ILE 114 HA -0.07 0.21 0.94 -0.75 4.18 4.50 2z2dA11 ILE 114 HB -0.18 -0.11 -0.05 -0.04 1.89 1.51 2z2dA11 ILE 114 HG12 -0.40 -0.16 -0.73 -0.04 1.49 0.17 2z2dA11 ILE 114 HG13 -1.30 0.10 -0.39 -0.04 1.21 -0.41 2z2dA11 ILE 114 HG23 0.25 0.04 0.03 -0.04 0.93 1.21 2z2dA11 ILE 114 HD13 -0.09 -0.00 -0.12 -0.04 0.88 0.62 2z2dA11 THR 115 H 0.06 0.18 0.25 -0.55 8.28 8.23 2z2dA11 THR 115 HA -0.01 0.41 1.13 -0.75 4.39 5.17 2z2dA11 THR 115 HB 0.12 0.04 0.17 -0.04 4.32 4.61 2z2dA11 THR 115 HG23 0.19 0.05 -0.05 -0.04 1.22 1.37 2z2dA11 TYR 116 H 0.20 0.54 0.46 -0.55 8.29 8.93 2z2dA11 TYR 116 HA 0.15 0.31 0.80 -0.75 4.56 5.06 2z2dA11 TYR 116 HB2 0.40 0.05 -0.27 -0.04 3.06 3.19 2z2dA11 TYR 116 HB3 0.23 -0.11 -0.22 -0.04 2.98 2.84 2z2dA11 TYR 116 HD2 0.22 -0.03 -0.30 -0.04 7.15 6.99 2z2dA11 TYR 116 HE2 0.12 -0.05 -0.27 -0.04 6.85 6.61 2z2dA11 ARG 117 H -0.63 0.68 0.28 -0.55 8.46 8.23 2z2dA11 ARG 117 HA 0.18 0.23 0.88 -0.75 4.34 4.88 2z2dA11 ARG 117 HB2 -0.01 -0.04 -0.26 -0.04 1.90 1.55 2z2dA11 ARG 117 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.63 2z2dA11 ARG 117 HG2 0.06 0.02 -0.18 -0.04 1.67 1.52 2z2dA11 ARG 117 HG3 0.01 0.03 -0.13 -0.04 1.67 1.54 2z2dA11 ARG 117 HD2 0.01 -0.09 -0.38 -0.04 3.22 2.71 2z2dA11 ARG 117 HD3 0.06 0.09 0.03 -0.04 3.22 3.37 2z2dA11 ILE 118 H 0.27 0.31 0.18 -0.55 8.25 8.45 2z2dA11 ILE 118 HA 0.29 0.08 0.95 -0.75 4.18 4.75 2z2dA11 ILE 118 HB 0.51 -0.03 0.05 -0.04 1.89 2.37 2z2dA11 ILE 118 HG12 0.65 -0.02 -0.05 -0.04 1.49 2.03 2z2dA11 ILE 118 HG13 0.59 -0.02 0.07 -0.04 1.21 1.81 2z2dA11 ILE 118 HG23 0.33 0.04 0.07 -0.04 0.93 1.33 2z2dA11 ILE 118 HD13 0.35 -0.03 -0.09 -0.04 0.88 1.07 2z2dA11 ASN 119 H -0.14 0.42 0.30 -0.55 8.53 8.57 2z2dA11 ASN 119 HA -0.09 0.09 0.28 -0.75 4.76 4.29 2z2dA11 ASN 119 HB2 -0.77 0.12 0.33 -0.04 2.88 2.52 2z2dA11 ASN 119 HB3 -0.19 0.01 0.10 -0.04 2.79 2.67 2z2dA11 ASN 119 HD21 -0.17 0.17 0.07 -0.04 7.03 7.06 2z2dA11 ASN 119 HD22 -0.15 -0.02 0.04 -0.04 7.74 7.57 2z2dA11 ASN 120 H -0.04 0.12 0.17 -0.55 8.53 8.23 2z2dA11 ASN 120 HA -0.32 0.12 0.42 -0.75 4.76 4.23 2z2dA11 ASN 120 HB2 -0.02 0.01 0.20 -0.04 2.88 3.03 2z2dA11 ASN 120 HB3 -0.06 -0.01 0.21 -0.04 2.79 2.88 2z2dA11 ASN 120 HD21 -0.06 -0.02 0.05 -0.04 7.03 6.96 2z2dA11 ASN 120 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 2z2dA11 TYR 121 H 0.05 0.79 -0.23 -0.55 8.29 8.35 2z2dA11 TYR 121 HA 0.11 -0.06 0.21 -0.75 4.56 4.06 2z2dA11 TYR 121 HB2 0.01 0.13 0.04 -0.04 3.06 3.19 2z2dA11 TYR 121 HB3 -0.04 -0.06 0.15 -0.04 2.98 2.99 2z2dA11 TYR 121 HD2 0.11 -0.00 -0.01 -0.04 7.15 7.20 2z2dA11 TYR 121 HE2 0.09 -0.01 -0.01 -0.04 6.85 6.88 2z2dA11 THR 122 H 0.01 0.35 0.26 -0.55 8.28 8.36 2z2dA11 THR 122 HA -0.04 0.21 0.52 -0.75 4.39 4.33 2z2dA11 THR 122 HB -0.35 -0.29 0.05 -0.04 4.32 3.68 2z2dA11 THR 122 HG23 -0.16 0.02 0.07 -0.04 1.22 1.10 2z2dA11 PRO 123 HA -0.06 0.13 0.51 -0.51 4.44 4.51 2z2dA11 PRO 123 HB2 -0.09 0.05 -0.07 -0.04 2.28 2.14 2z2dA11 PRO 123 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 2z2dA11 PRO 123 HG2 -0.17 -0.00 0.13 -0.04 2.03 1.94 2z2dA11 PRO 123 HG3 -0.09 0.09 0.08 -0.04 2.03 2.06 2z2dA11 PRO 123 HD2 -0.18 0.08 0.25 -0.04 3.68 3.78 2z2dA11 PRO 123 HD3 -0.08 0.21 0.18 -0.04 3.65 3.92 2z2dA11 ASP 124 H -0.26 0.05 -0.02 -0.55 8.40 7.62 2z2dA11 ASP 124 HA -0.17 0.16 0.72 -0.75 4.63 4.59 2z2dA11 ASP 124 HB2 -0.46 0.01 -0.01 -0.04 2.71 2.21 2z2dA11 ASP 124 HB3 -0.40 0.05 0.10 -0.04 2.70 2.41 2z2dA11 MET 125 H -0.33 -0.03 -0.29 -0.55 8.47 7.28 2z2dA11 MET 125 HA -0.17 0.10 0.73 -0.75 4.52 4.43 2z2dA11 MET 125 HB2 -0.56 -0.00 -0.00 -0.04 2.15 1.54 2z2dA11 MET 125 HB3 -0.34 -0.02 -0.04 -0.04 2.03 1.59 2z2dA11 MET 125 HG2 -0.06 -0.02 -0.03 -0.04 2.63 2.47 2z2dA11 MET 125 HG3 -0.15 0.02 -0.09 -0.04 2.56 2.31 2z2dA11 MET 125 HE3 -1.32 0.00 -0.15 -0.04 2.10 0.60 2z2dA11 ASN 126 H -0.10 0.20 0.10 -0.55 8.53 8.19 2z2dA11 ASN 126 HA -0.10 0.20 0.43 -0.75 4.76 4.54 2z2dA11 ASN 126 HB2 -0.07 0.10 0.14 -0.04 2.88 3.01 2z2dA11 ASN 126 HB3 -0.08 -0.27 -0.08 -0.04 2.79 2.32 2z2dA11 ASN 126 HD21 -0.04 0.04 0.04 -0.04 7.03 7.03 2z2dA11 ASN 126 HD22 -0.03 0.05 0.03 -0.04 7.74 7.74 2z2dA11 ARG 127 H -0.17 0.32 0.23 -0.55 8.46 8.29 2z2dA11 ARG 127 HA -0.59 0.11 0.14 -0.75 4.34 3.25 2z2dA11 ARG 127 HB2 -0.32 -0.01 0.09 -0.04 1.90 1.62 2z2dA11 ARG 127 HB3 -1.19 0.08 0.06 -0.04 1.80 0.71 2z2dA11 ARG 127 HG2 -0.09 0.09 0.06 -0.04 1.67 1.69 2z2dA11 ARG 127 HG3 -0.19 0.08 0.16 -0.04 1.67 1.68 2z2dA11 ARG 127 HD2 -0.01 0.10 0.08 -0.04 3.22 3.35 2z2dA11 ARG 127 HD3 -0.09 -0.12 0.18 -0.04 3.22 3.14 2z2dA11 GLU 128 H -0.14 0.17 0.03 -0.55 8.60 8.12 2z2dA11 GLU 128 HA -0.07 0.11 0.42 -0.75 4.29 4.01 2z2dA11 GLU 128 HB2 -0.06 0.00 0.10 -0.04 2.09 2.09 2z2dA11 GLU 128 HB3 -0.03 0.04 -0.09 -0.04 1.99 1.87 2z2dA11 GLU 128 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 2z2dA11 GLU 128 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 2z2dA11 ASP 129 H -0.09 0.09 -0.61 -0.55 8.40 7.25 2z2dA11 ASP 129 HA -0.04 0.08 0.44 -0.75 4.63 4.36 2z2dA11 ASP 129 HB2 -0.07 0.14 0.10 -0.04 2.71 2.84 2z2dA11 ASP 129 HB3 -0.05 -0.07 -0.02 -0.04 2.70 2.53 2z2dA11 VAL 130 H -0.10 0.56 -0.08 -0.55 8.24 8.07 2z2dA11 VAL 130 HA -0.00 -0.06 0.38 -0.75 4.13 3.69 2z2dA11 VAL 130 HB -0.04 0.12 0.04 -0.04 2.12 2.19 2z2dA11 VAL 130 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 2z2dA11 VAL 130 HG23 -0.16 -0.04 -0.15 -0.04 0.95 0.56 2z2dA11 ASP 131 H -0.05 0.61 -0.13 -0.55 8.40 8.28 2z2dA11 ASP 131 HA 0.02 0.07 0.38 -0.75 4.63 4.34 2z2dA11 ASP 131 HB2 -0.05 0.07 0.08 -0.04 2.71 2.77 2z2dA11 ASP 131 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 2z2dA11 TYR 132 H 0.09 0.43 -0.23 -0.55 8.29 8.03 2z2dA11 TYR 132 HA -0.05 0.07 0.41 -0.75 4.56 4.24 2z2dA11 TYR 132 HB2 -0.09 0.22 0.20 -0.04 3.06 3.35 2z2dA11 TYR 132 HB3 -0.10 -0.02 0.11 -0.04 2.98 2.92 2z2dA11 TYR 132 HD2 -0.12 -0.02 -0.07 -0.04 7.15 6.90 2z2dA11 TYR 132 HE2 -0.10 0.02 -0.01 -0.04 6.85 6.71 2z2dA11 ALA 133 H 0.10 0.54 -0.15 -0.55 8.40 8.35 2z2dA11 ALA 133 HA 0.05 0.00 0.42 -0.75 4.34 4.06 2z2dA11 ALA 133 HB3 0.08 0.01 -0.06 -0.04 1.41 1.41 2z2dA11 ILE 134 H 0.05 0.56 -0.20 -0.55 8.25 8.11 2z2dA11 ILE 134 HA -0.04 0.02 0.39 -0.75 4.18 3.79 2z2dA11 ILE 134 HB -0.02 0.07 0.03 -0.04 1.89 1.94 2z2dA11 ILE 134 HG12 0.04 -0.10 0.07 -0.04 1.49 1.46 2z2dA11 ILE 134 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.12 2z2dA11 ILE 134 HG23 -0.39 0.00 -0.06 -0.04 0.93 0.44 2z2dA11 ILE 134 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.89 2z2dA11 ARG 135 H 0.04 0.52 -0.30 -0.55 8.46 8.16 2z2dA11 ARG 135 HA 0.14 0.05 0.44 -0.75 4.34 4.21 2z2dA11 ARG 135 HB2 -0.05 0.12 0.12 -0.04 1.90 2.05 2z2dA11 ARG 135 HB3 -0.13 0.07 0.20 -0.04 1.80 1.89 2z2dA11 ARG 135 HG2 -0.04 -0.03 -0.10 -0.04 1.67 1.47 2z2dA11 ARG 135 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.61 2z2dA11 ARG 135 HD2 -0.27 -0.03 -0.02 -0.04 3.22 2.86 2z2dA11 ARG 135 HD3 -0.29 -0.01 -0.04 -0.04 3.22 2.84 2z2dA11 LYS 136 H 0.02 0.55 -0.06 -0.55 8.42 8.38 2z2dA11 LYS 136 HA 0.01 0.05 0.44 -0.75 4.32 4.06 2z2dA11 LYS 136 HB2 -0.12 0.02 0.14 -0.04 1.87 1.87 2z2dA11 LYS 136 HB3 -0.37 0.04 0.16 -0.04 1.79 1.57 2z2dA11 LYS 136 HG2 -1.00 -0.03 -0.02 -0.04 1.46 0.37 2z2dA11 LYS 136 HG3 -0.06 -0.01 -0.03 -0.04 1.46 1.32 2z2dA11 LYS 136 HD2 -0.08 0.06 0.02 -0.04 1.69 1.66 2z2dA11 LYS 136 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.61 2z2dA11 LYS 136 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2z2dA11 LYS 136 HE3 -0.39 -0.08 -0.00 -0.04 2.99 2.48 2z2dA11 ALA 137 H 0.22 0.41 -0.25 -0.55 8.40 8.24 2z2dA11 ALA 137 HA 0.15 0.04 0.41 -0.75 4.34 4.18 2z2dA11 ALA 137 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 2z2dA11 PHE 138 H 0.12 0.48 -0.26 -0.55 8.34 8.14 2z2dA11 PHE 138 HA 0.04 0.07 0.40 -0.75 4.62 4.37 2z2dA11 PHE 138 HB2 0.00 0.14 0.19 -0.04 3.15 3.44 2z2dA11 PHE 138 HB3 0.05 -0.02 -0.04 -0.04 3.06 3.01 2z2dA11 PHE 138 HD2 -0.30 0.01 -0.07 -0.04 7.28 6.87 2z2dA11 PHE 138 HE2 -0.53 -0.01 -0.14 -0.04 7.38 6.67 2z2dA11 PHE 138 HZ 0.19 0.01 -0.19 -0.04 7.32 7.29 2z2dA11 GLN 139 H 0.18 0.42 -0.29 -0.55 8.47 8.24 2z2dA11 GLN 139 HA 0.14 0.04 0.49 -0.75 4.36 4.28 2z2dA11 GLN 139 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 2z2dA11 GLN 139 HB3 0.07 0.13 0.18 -0.04 2.02 2.36 2z2dA11 GLN 139 HG2 0.07 0.18 0.06 -0.04 2.40 2.67 2z2dA11 GLN 139 HG3 0.05 -0.05 -0.26 -0.04 2.39 2.09 2z2dA11 GLN 139 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 2z2dA11 GLN 139 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 2z2dA11 VAL 140 H 0.07 0.42 -0.17 -0.55 8.24 8.01 2z2dA11 VAL 140 HA -0.01 0.04 0.42 -0.75 4.13 3.83 2z2dA11 VAL 140 HB 0.05 -0.00 0.09 -0.04 2.12 2.21 2z2dA11 VAL 140 HG13 -0.36 0.03 0.11 -0.04 0.97 0.71 2z2dA11 VAL 140 HG23 -0.35 -0.02 -0.04 -0.04 0.95 0.50 2z2dA11 TRP 141 H 0.12 0.38 -0.25 -0.55 7.97 7.67 2z2dA11 TRP 141 HA 0.10 0.09 0.51 -0.75 4.62 4.57 2z2dA11 TRP 141 HB2 -0.09 0.01 0.08 -0.04 3.23 3.20 2z2dA11 TRP 141 HB3 -0.03 0.03 -0.07 -0.04 3.23 3.11 2z2dA11 TRP 141 HD1 -0.20 -0.09 -0.14 -0.04 7.22 6.75 2z2dA11 TRP 141 HE1 -0.08 0.09 0.24 -0.04 10.20 10.42 2z2dA11 TRP 141 HE3 0.09 0.05 -0.00 -0.04 7.59 7.69 2z2dA11 TRP 141 HZ2 0.00 0.13 0.01 -0.04 7.44 7.54 2z2dA11 TRP 141 HZ3 0.05 -0.05 -0.05 -0.04 7.13 7.04 2z2dA11 TRP 141 HH2 0.00 -0.05 -0.09 -0.04 7.19 7.01 2z2dA11 SER 142 H 0.34 0.53 -0.11 -0.55 8.46 8.68 2z2dA11 SER 142 HA 0.47 0.20 0.56 -0.75 4.49 4.96 2z2dA11 SER 142 HB2 0.23 -0.04 0.21 -0.04 3.95 4.31 2z2dA11 SER 142 HB3 0.22 -0.05 0.04 -0.04 3.93 4.09 2z2dA11 ASN 143 H 0.16 0.64 0.05 -0.55 8.53 8.84 2z2dA11 ASN 143 HA 0.09 0.01 0.40 -0.75 4.76 4.51 2z2dA11 ASN 143 HB2 0.06 -0.12 0.12 -0.04 2.88 2.90 2z2dA11 ASN 143 HB3 0.08 0.02 0.18 -0.04 2.79 3.03 2z2dA11 ASN 143 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 2z2dA11 ASN 143 HD22 0.03 -0.09 -0.04 -0.04 7.74 7.60 2z2dA11 VAL 144 H 0.19 0.09 -1.19 -0.55 8.24 6.79 2z2dA11 VAL 144 HA 0.10 0.07 0.72 -0.75 4.13 4.27 2z2dA11 VAL 144 HB 0.13 -0.12 0.11 -0.04 2.12 2.20 2z2dA11 VAL 144 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.77 2z2dA11 VAL 144 HG23 0.28 -0.03 -0.02 -0.04 0.95 1.14 2z2dA11 THR 145 H 0.19 0.64 -0.17 -0.55 8.28 8.39 2z2dA11 THR 145 HA 0.19 0.12 0.88 -0.75 4.39 4.83 2z2dA11 THR 145 HB 0.23 -0.12 0.05 -0.04 4.32 4.44 2z2dA11 THR 145 HG23 0.37 -0.06 -0.26 -0.04 1.22 1.23 2z2dA11 PRO 146 HA -0.02 0.10 0.39 -0.51 4.44 4.41 2z2dA11 PRO 146 HB2 -0.16 -0.03 -0.01 -0.04 2.28 2.03 2z2dA11 PRO 146 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2z2dA11 PRO 146 HG2 0.11 0.00 0.07 -0.04 2.03 2.18 2z2dA11 PRO 146 HG3 0.11 0.06 0.07 -0.04 2.03 2.23 2z2dA11 PRO 146 HD2 0.25 0.15 0.26 -0.04 3.68 4.31 2z2dA11 PRO 146 HD3 0.14 0.14 0.18 -0.04 3.65 4.07 2z2dA11 LEU 147 H -0.06 0.14 -0.26 -0.55 8.37 7.65 2z2dA11 LEU 147 HA -0.28 0.16 0.96 -0.75 4.35 4.44 2z2dA11 LEU 147 HB2 -0.42 -0.01 -0.11 -0.04 1.64 1.05 2z2dA11 LEU 147 HB3 -0.28 -0.18 0.12 -0.04 1.64 1.26 2z2dA11 LEU 147 HG -0.17 0.03 0.06 -0.04 1.64 1.52 2z2dA11 LEU 147 HD13 -0.47 0.00 -0.08 -0.04 0.93 0.34 2z2dA11 LEU 147 HD23 -0.64 0.03 0.04 -0.04 0.89 0.27 2z2dA11 LYS 148 H -0.19 0.59 0.34 -0.55 8.42 8.60 2z2dA11 LYS 148 HA -0.09 0.08 0.79 -0.75 4.32 4.35 2z2dA11 LYS 148 HB2 -0.03 0.04 0.16 -0.04 1.87 2.00 2z2dA11 LYS 148 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.65 2z2dA11 LYS 148 HG2 0.03 -0.06 0.04 -0.04 1.46 1.42 2z2dA11 LYS 148 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 2z2dA11 LYS 148 HD2 0.03 0.09 -0.23 -0.04 1.69 1.54 2z2dA11 LYS 148 HD3 -0.02 0.13 -0.06 -0.04 1.68 1.69 2z2dA11 LYS 148 HE2 0.07 -0.11 -0.05 -0.04 2.99 2.85 2z2dA11 LYS 148 HE3 0.06 0.22 -0.04 -0.04 2.99 3.18 2z2dA11 PHE 149 H 0.09 0.18 0.17 -0.55 8.34 8.22 2z2dA11 PHE 149 HA -0.32 0.17 0.89 -0.75 4.62 4.61 2z2dA11 PHE 149 HB2 -0.96 -0.05 -0.17 -0.04 3.15 1.93 2z2dA11 PHE 149 HB3 -0.14 -0.03 -0.19 -0.04 3.06 2.67 2z2dA11 PHE 149 HD2 0.12 -0.07 -0.08 -0.04 7.28 7.21 2z2dA11 PHE 149 HE2 0.09 0.06 -0.15 -0.04 7.38 7.34 2z2dA11 PHE 149 HZ 0.03 0.03 -0.12 -0.04 7.32 7.23 2z2dA11 SER 150 H -0.21 0.56 0.08 -0.55 8.46 8.35 2z2dA11 SER 150 HA -0.23 0.07 0.88 -0.75 4.49 4.45 2z2dA11 SER 150 HB2 -0.08 -0.01 0.01 -0.04 3.95 3.83 2z2dA11 SER 150 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.84 2z2dA11 LYS 151 H -0.06 0.17 0.15 -0.55 8.42 8.12 2z2dA11 LYS 151 HA 0.26 0.16 1.01 -0.75 4.32 4.99 2z2dA11 LYS 151 HB2 0.26 -0.04 -0.10 -0.04 1.87 1.96 2z2dA11 LYS 151 HB3 0.04 -0.03 0.06 -0.04 1.79 1.81 2z2dA11 LYS 151 HG2 0.12 -0.04 -0.24 -0.04 1.46 1.25 2z2dA11 LYS 151 HG3 0.26 0.18 -0.22 -0.04 1.46 1.64 2z2dA11 LYS 151 HD2 0.22 -0.03 -0.08 -0.04 1.69 1.76 2z2dA11 LYS 151 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 2z2dA11 LYS 151 HE2 0.12 -0.06 -0.05 -0.04 2.99 2.95 2z2dA11 LYS 151 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.97 2z2dA11 ILE 152 H 0.18 0.77 0.38 -0.55 8.25 9.03 2z2dA11 ILE 152 HA 0.09 0.14 0.85 -0.75 4.18 4.51 2z2dA11 ILE 152 HB 0.08 -0.15 0.12 -0.04 1.89 1.89 2z2dA11 ILE 152 HG12 0.12 -0.01 -0.02 -0.04 1.49 1.53 2z2dA11 ILE 152 HG13 0.11 0.06 -0.11 -0.04 1.21 1.22 2z2dA11 ILE 152 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 2z2dA11 ILE 152 HD13 0.08 0.00 -0.50 -0.04 0.88 0.42 2z2dA11 ASN 153 H 0.07 0.06 0.19 -0.55 8.53 8.30 2z2dA11 ASN 153 HA 0.07 0.22 0.98 -0.75 4.76 5.27 2z2dA11 ASN 153 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 2z2dA11 ASN 153 HB3 0.04 0.01 -0.05 -0.04 2.79 2.74 2z2dA11 ASN 153 HD21 0.05 -0.01 -0.00 -0.04 7.03 7.03 2z2dA11 ASN 153 HD22 0.08 -0.02 -0.01 -0.04 7.74 7.75 2z2dA11 THR 154 H 0.05 0.08 0.17 -0.55 8.28 8.03 2z2dA11 THR 154 HA 0.02 0.16 0.82 -0.75 4.39 4.65 2z2dA11 THR 154 HB 0.02 0.03 -0.01 -0.04 4.32 4.32 2z2dA11 THR 154 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 2z2dA11 GLY 155 H 0.03 0.19 0.06 -0.55 8.43 8.16 2z2dA11 GLY 155 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 2z2dA11 GLY 155 HA3 0.06 0.22 0.80 -0.51 4.01 4.57 2z2dA11 MET 156 H 0.06 0.14 0.12 -0.55 8.47 8.25 2z2dA11 MET 156 HA 0.03 0.08 0.67 -0.75 4.52 4.55 2z2dA11 MET 156 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 2z2dA11 MET 156 HB3 0.07 0.05 -0.02 -0.04 2.03 2.09 2z2dA11 MET 156 HG2 0.02 0.13 -0.03 -0.04 2.63 2.72 2z2dA11 MET 156 HG3 0.01 -0.05 0.05 -0.04 2.56 2.53 2z2dA11 MET 156 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 2z2dA11 ALA 157 H 0.03 0.22 0.05 -0.55 8.40 8.16 2z2dA11 ALA 157 HA 0.11 0.16 0.73 -0.75 4.34 4.58 2z2dA11 ALA 157 HB3 0.07 0.00 -0.49 -0.04 1.41 0.95 2z2dA11 ASP 158 H 0.10 -0.03 0.01 -0.55 8.40 7.93 2z2dA11 ASP 158 HA 0.05 0.19 0.29 -0.75 4.63 4.41 2z2dA11 ASP 158 HB2 0.13 0.06 0.37 -0.04 2.71 3.23 2z2dA11 ASP 158 HB3 0.09 0.09 0.06 -0.04 2.70 2.90 2z2dA11 ILE 159 H 0.12 0.66 0.26 -0.55 8.25 8.74 2z2dA11 ILE 159 HA -0.02 0.17 0.58 -0.75 4.18 4.16 2z2dA11 ILE 159 HB 0.25 -0.10 0.21 -0.04 1.89 2.21 2z2dA11 ILE 159 HG12 0.09 0.08 -0.04 -0.04 1.49 1.59 2z2dA11 ILE 159 HG13 0.25 -0.01 0.03 -0.04 1.21 1.44 2z2dA11 ILE 159 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2z2dA11 ILE 159 HD13 0.10 0.01 0.01 -0.04 0.88 0.96 2z2dA11 LEU 160 H -0.10 0.31 -0.16 -0.55 8.37 7.88 2z2dA11 LEU 160 HA -0.24 0.08 0.87 -0.75 4.35 4.30 2z2dA11 LEU 160 HB2 -0.06 0.13 0.13 -0.04 1.64 1.79 2z2dA11 LEU 160 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 2z2dA11 LEU 160 HG -0.07 -0.04 -0.05 -0.04 1.64 1.44 2z2dA11 LEU 160 HD13 -0.06 -0.00 -0.29 -0.04 0.93 0.53 2z2dA11 LEU 160 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2z2dA11 VAL 161 H -0.25 0.64 0.36 -0.55 8.24 8.44 2z2dA11 VAL 161 HA 0.02 0.43 1.11 -0.75 4.13 4.94 2z2dA11 VAL 161 HB -0.00 0.13 0.19 -0.04 2.12 2.40 2z2dA11 VAL 161 HG13 0.16 -0.12 -0.08 -0.04 0.97 0.89 2z2dA11 VAL 161 HG23 0.47 0.01 -0.07 -0.04 0.95 1.32 2z2dA11 VAL 162 H 0.04 0.66 0.35 -0.55 8.24 8.74 2z2dA11 VAL 162 HA -0.49 0.06 0.98 -0.75 4.13 3.93 2z2dA11 VAL 162 HB -0.46 -0.00 0.01 -0.04 2.12 1.63 2z2dA11 VAL 162 HG13 -0.25 -0.02 -0.08 -0.04 0.97 0.58 2z2dA11 VAL 162 HG23 -0.13 0.03 -0.39 -0.04 0.95 0.42 2z2dA11 PHE 163 H -0.58 0.19 0.15 -0.55 8.34 7.54 2z2dA11 PHE 163 HA 0.42 0.10 0.98 -0.75 4.62 5.37 2z2dA11 PHE 163 HB2 -0.01 0.06 0.04 -0.04 3.15 3.20 2z2dA11 PHE 163 HB3 0.20 -0.03 0.01 -0.04 3.06 3.21 2z2dA11 PHE 163 HD2 0.24 0.12 -0.11 -0.04 7.28 7.50 2z2dA11 PHE 163 HE2 0.09 0.02 -0.15 -0.04 7.38 7.30 2z2dA11 PHE 163 HZ 0.23 0.02 -0.06 -0.04 7.32 7.46 2z2dA11 ALA 164 H 0.20 0.69 0.44 -0.55 8.40 9.19 2z2dA11 ALA 164 HA 0.05 0.16 0.79 -0.75 4.34 4.58 2z2dA11 ALA 164 HB3 -0.23 0.06 -0.11 -0.04 1.41 1.08 2z2dA11 ARG 165 H 0.12 0.34 0.12 -0.55 8.46 8.48 2z2dA11 ARG 165 HA 0.19 -0.11 0.97 -0.75 4.34 4.64 2z2dA11 ARG 165 HB2 0.11 0.05 -0.06 -0.04 1.90 1.96 2z2dA11 ARG 165 HB3 0.07 -0.05 0.06 -0.04 1.80 1.84 2z2dA11 ARG 165 HG2 0.08 0.08 0.12 -0.04 1.67 1.92 2z2dA11 ARG 165 HG3 0.05 0.06 0.01 -0.04 1.67 1.75 2z2dA11 ARG 165 HD2 0.04 -0.15 -0.29 -0.04 3.22 2.78 2z2dA11 ARG 165 HD3 0.04 0.07 0.03 -0.04 3.22 3.32 2z2dA11 GLY 166 H 0.24 -0.05 0.07 -0.55 8.43 8.14 2z2dA11 GLY 166 HA2 0.35 -0.11 0.19 -0.51 4.01 3.93 2z2dA11 GLY 166 HA3 0.20 0.08 0.18 -0.51 4.01 3.97 2z2dA11 ALA 167 H 0.16 0.10 0.12 -0.55 8.40 8.23 2z2dA11 ALA 167 HA 0.07 -0.03 0.38 -0.75 4.34 4.00 2z2dA11 ALA 167 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 2z2dA11 HIS 168 H -0.10 0.39 -0.10 -0.55 8.41 8.05 2z2dA11 HIS 168 HA 0.04 -0.04 0.51 -0.75 4.63 4.39 2z2dA11 HIS 168 HB2 0.03 -0.08 -0.05 -0.04 3.26 3.12 2z2dA11 HIS 168 HB3 0.12 0.21 -0.55 -0.04 3.20 2.93 2z2dA11 HIS 168 HD2 -0.02 -0.11 -0.40 -0.04 6.97 6.39 2z2dA11 HIS 168 HE1 0.73 -0.07 -0.21 -0.04 7.75 8.15 2z2dA11 GLY 169 H 0.05 0.10 0.00 -0.55 8.43 8.04 2z2dA11 GLY 169 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 2z2dA11 GLY 169 HA3 -0.01 0.00 0.19 -0.51 4.01 3.68 2z2dA11 ASP 170 H -0.12 0.15 0.06 -0.55 8.40 7.95 2z2dA11 ASP 170 HA -0.41 -0.07 0.56 -0.75 4.63 3.95 2z2dA11 ASP 170 HB2 -1.59 0.02 -0.02 -0.04 2.71 1.08 2z2dA11 ASP 170 HB3 -0.40 -0.03 0.10 -0.04 2.70 2.33 2z2dA11 PHE 171 H -0.20 0.07 0.22 -0.55 8.34 7.88 2z2dA11 PHE 171 HA -0.37 -0.05 0.31 -0.75 4.62 3.77 2z2dA11 PHE 171 HB2 -0.69 0.12 0.30 -0.04 3.15 2.83 2z2dA11 PHE 171 HB3 -0.47 0.01 0.01 -0.04 3.06 2.57 2z2dA11 PHE 171 HD2 -0.62 0.00 -0.07 -0.04 7.28 6.55 2z2dA11 PHE 171 HE2 -0.53 -0.01 -0.10 -0.04 7.38 6.71 2z2dA11 PHE 171 HZ 0.08 -0.00 -0.10 -0.04 7.32 7.26 2z2dA11 HIS 172 H -0.45 0.09 0.05 -0.55 8.41 7.55 2z2dA11 HIS 172 HA -0.07 -0.11 0.42 -0.75 4.63 4.12 2z2dA11 HIS 172 HB2 -0.01 -0.01 0.13 -0.04 3.26 3.33 2z2dA11 HIS 172 HB3 -0.03 0.05 0.02 -0.04 3.20 3.20 2z2dA11 HIS 172 HD2 0.00 0.01 0.07 -0.04 6.97 7.00 2z2dA11 HIS 172 HE1 -0.00 0.00 0.02 -0.04 7.75 7.73 2z2dA11 ALA 173 H -0.10 0.82 -0.33 -0.55 8.40 8.24 2z2dA11 ALA 173 HA 0.07 -0.12 0.37 -0.75 4.34 3.92 2z2dA11 ALA 173 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.24 2z2dA11 PHE 174 H 0.22 -0.10 -0.20 -0.55 8.34 7.70 2z2dA11 PHE 174 HA 0.06 0.30 0.84 -0.75 4.62 5.07 2z2dA11 PHE 174 HB2 0.19 0.36 -0.02 -0.04 3.15 3.63 2z2dA11 PHE 174 HB3 0.17 -0.24 0.14 -0.04 3.06 3.10 2z2dA11 PHE 174 HD2 0.28 0.05 -0.05 -0.04 7.28 7.52 2z2dA11 PHE 174 HE2 0.33 0.02 -0.13 -0.04 7.38 7.55 2z2dA11 PHE 174 HZ 0.26 0.06 -0.15 -0.04 7.32 7.45 2z2dA11 ASP 175 H 0.22 0.10 0.11 -0.55 8.40 8.28 2z2dA11 ASP 175 HA 0.13 0.19 0.56 -0.75 4.63 4.75 2z2dA11 ASP 175 HB2 0.05 -0.09 0.00 -0.04 2.71 2.64 2z2dA11 ASP 175 HB3 0.06 0.06 0.10 -0.04 2.70 2.88 2z2dA11 GLY 176 H 0.08 0.02 0.21 -0.55 8.43 8.20 2z2dA11 GLY 176 HA2 0.12 -0.12 0.31 -0.51 4.01 3.80 2z2dA11 GLY 176 HA3 0.10 0.31 0.79 -0.51 4.01 4.70 2z2dA11 LYS 177 H 0.08 -0.04 0.14 -0.55 8.42 8.04 2z2dA11 LYS 177 HA 0.12 -0.02 0.37 -0.75 4.32 4.04 2z2dA11 LYS 177 HB2 0.09 -0.03 0.20 -0.04 1.87 2.09 2z2dA11 LYS 177 HB3 0.09 0.20 0.33 -0.04 1.79 2.37 2z2dA11 LYS 177 HG2 0.07 0.10 -0.22 -0.04 1.46 1.37 2z2dA11 LYS 177 HG3 0.07 -0.14 -0.76 -0.04 1.46 0.59 2z2dA11 LYS 177 HD2 0.06 -0.01 -0.21 -0.04 1.69 1.49 2z2dA11 LYS 177 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 2z2dA11 LYS 177 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2z2dA11 LYS 177 HE3 0.05 0.04 -0.07 -0.04 2.99 2.96 2z2dA11 GLY 178 H 0.08 0.03 0.29 -0.55 8.43 8.28 2z2dA11 GLY 178 HA2 0.07 0.10 0.37 -0.51 4.01 4.03 2z2dA11 GLY 178 HA3 0.08 0.25 1.02 -0.51 4.01 4.84 2z2dA11 GLY 179 H 0.07 0.17 0.14 -0.55 8.43 8.26 2z2dA11 GLY 179 HA2 0.04 0.04 0.41 -0.51 4.01 3.99 2z2dA11 GLY 179 HA3 0.04 0.08 0.28 -0.51 4.01 3.90 2z2dA11 ILE 180 H -0.04 0.48 -0.44 -0.55 8.25 7.70 2z2dA11 ILE 180 HA -0.02 0.13 0.56 -0.75 4.18 4.09 2z2dA11 ILE 180 HB -0.01 0.06 0.12 -0.04 1.89 2.01 2z2dA11 ILE 180 HG12 -0.67 -0.05 -0.03 -0.04 1.49 0.70 2z2dA11 ILE 180 HG13 -0.42 -0.08 -0.13 -0.04 1.21 0.53 2z2dA11 ILE 180 HG23 0.08 0.02 -0.22 -0.04 0.93 0.77 2z2dA11 ILE 180 HD13 -0.40 -0.01 -0.29 -0.04 0.88 0.13 2z2dA11 LEU 181 H -0.10 0.25 0.07 -0.55 8.37 8.05 2z2dA11 LEU 181 HA -0.24 0.10 0.78 -0.75 4.35 4.24 2z2dA11 LEU 181 HB2 -0.20 0.06 0.20 -0.04 1.64 1.65 2z2dA11 LEU 181 HB3 -0.26 -0.01 0.08 -0.04 1.64 1.41 2z2dA11 LEU 181 HG -0.35 -0.01 -0.31 -0.04 1.64 0.93 2z2dA11 LEU 181 HD13 -0.79 0.01 -0.05 -0.04 0.93 0.06 2z2dA11 LEU 181 HD23 -0.47 -0.01 -0.02 -0.04 0.89 0.35 2z2dA11 ALA 182 H -0.11 0.12 0.16 -0.55 8.40 8.03 2z2dA11 ALA 182 HA -0.18 0.29 0.95 -0.75 4.34 4.65 2z2dA11 ALA 182 HB3 -0.31 -0.00 -0.03 -0.04 1.41 1.03 2z2dA11 HIS 183 H -0.37 0.27 0.28 -0.55 8.41 8.04 2z2dA11 HIS 183 HA -0.00 0.06 0.54 -0.75 4.63 4.47 2z2dA11 HIS 183 HB2 0.20 0.00 0.12 -0.04 3.26 3.54 2z2dA11 HIS 183 HB3 0.36 -0.00 -0.34 -0.04 3.20 3.17 2z2dA11 HIS 183 HD2 0.64 -0.03 -0.12 -0.04 6.97 7.41 2z2dA11 HIS 183 HE1 -0.16 -0.03 -0.09 -0.04 7.75 7.42 2z2dA11 ALA 184 H 0.09 0.32 0.21 -0.55 8.40 8.47 2z2dA11 ALA 184 HA -0.05 0.17 0.59 -0.75 4.34 4.29 2z2dA11 ALA 184 HB3 -0.11 0.04 -0.23 -0.04 1.41 1.08 2z2dA11 PHE 185 H 0.15 0.16 0.06 -0.55 8.34 8.16 2z2dA11 PHE 185 HA -0.07 0.12 0.67 -0.75 4.62 4.59 2z2dA11 PHE 185 HB2 -0.05 0.02 0.04 -0.04 3.15 3.12 2z2dA11 PHE 185 HB3 -0.05 0.00 0.09 -0.04 3.06 3.06 2z2dA11 PHE 185 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.20 2z2dA11 PHE 185 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 2z2dA11 PHE 185 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.30 2z2dA11 GLY 186 H 0.07 -0.01 0.06 -0.55 8.43 8.00 2z2dA11 GLY 186 HA2 -0.14 0.35 0.67 -0.51 4.01 4.38 2z2dA11 GLY 186 HA3 -0.07 -0.02 0.32 -0.51 4.01 3.73 2z2dA11 PRO 187 HA 0.02 0.18 0.38 -0.51 4.44 4.52 2z2dA11 PRO 187 HB2 0.03 -0.04 0.24 -0.04 2.28 2.47 2z2dA11 PRO 187 HB3 0.04 0.34 0.17 -0.04 2.02 2.52 2z2dA11 PRO 187 HG2 0.02 -0.12 0.13 -0.04 2.03 2.02 2z2dA11 PRO 187 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 2z2dA11 PRO 187 HD2 -0.01 -0.09 0.15 -0.04 3.68 3.68 2z2dA11 PRO 187 HD3 -0.01 0.35 0.15 -0.04 3.65 4.10 2z2dA11 GLY 188 H 0.04 0.47 0.24 -0.55 8.43 8.63 2z2dA11 GLY 188 HA2 0.03 0.15 0.69 -0.51 4.01 4.37 2z2dA11 GLY 188 HA3 0.03 -0.21 0.34 -0.51 4.01 3.65 2z2dA11 SER 189 H -0.02 -0.11 0.05 -0.55 8.46 7.84 2z2dA11 SER 189 HA -0.01 0.31 0.88 -0.75 4.49 4.91 2z2dA11 SER 189 HB2 -0.03 -0.11 0.15 -0.04 3.95 3.92 2z2dA11 SER 189 HB3 -0.04 0.03 0.12 -0.04 3.93 4.00 2z2dA11 GLY 190 H -0.04 -0.00 0.17 -0.55 8.43 8.01 2z2dA11 GLY 190 HA2 -0.03 0.27 0.40 -0.51 4.01 4.14 2z2dA11 GLY 190 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.76 2z2dA11 ILE 191 H -0.08 -0.04 0.15 -0.55 8.25 7.73 2z2dA11 ILE 191 HA -0.08 0.10 0.27 -0.75 4.18 3.71 2z2dA11 ILE 191 HB -0.18 -0.01 0.14 -0.04 1.89 1.80 2z2dA11 ILE 191 HG12 -0.49 -0.04 -0.03 -0.04 1.49 0.88 2z2dA11 ILE 191 HG13 -0.16 0.08 0.03 -0.04 1.21 1.12 2z2dA11 ILE 191 HG23 -0.23 -0.03 0.05 -0.04 0.93 0.68 2z2dA11 ILE 191 HD13 -0.20 -0.00 0.03 -0.04 0.88 0.67 2z2dA11 GLY 192 H -0.04 -0.20 -0.18 -0.55 8.43 7.46 2z2dA11 GLY 192 HA2 0.04 -0.08 0.20 -0.51 4.01 3.66 2z2dA11 GLY 192 HA3 0.02 -0.06 0.26 -0.51 4.01 3.72 2z2dA11 GLY 193 H 0.00 0.08 0.06 -0.55 8.43 8.03 2z2dA11 GLY 193 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2z2dA11 GLY 193 HA3 -0.00 0.35 0.65 -0.51 4.01 4.50 2z2dA11 ASP 194 H -0.06 0.71 -0.20 -0.55 8.40 8.31 2z2dA11 ASP 194 HA -0.10 -0.01 0.90 -0.75 4.63 4.67 2z2dA11 ASP 194 HB2 -0.07 -0.10 0.27 -0.04 2.71 2.76 2z2dA11 ASP 194 HB3 0.03 -0.11 0.09 -0.04 2.70 2.67 2z2dA11 ALA 195 H -0.18 0.64 0.54 -0.55 8.40 8.86 2z2dA11 ALA 195 HA -0.58 0.30 1.09 -0.75 4.34 4.40 2z2dA11 ALA 195 HB3 -0.28 -0.05 -0.01 -0.04 1.41 1.03 2z2dA11 HIS 196 H -0.88 0.73 0.47 -0.55 8.41 8.19 2z2dA11 HIS 196 HA -0.38 0.19 1.12 -0.75 4.63 4.80 2z2dA11 HIS 196 HB2 -0.04 -0.02 0.01 -0.04 3.26 3.18 2z2dA11 HIS 196 HB3 -0.21 0.03 0.11 -0.04 3.20 3.10 2z2dA11 HIS 196 HD2 0.49 0.04 -0.08 -0.04 6.97 7.38 2z2dA11 HIS 196 HE1 -0.11 -0.01 -0.19 -0.04 7.75 7.40 2z2dA11 PHE 197 H 0.37 0.43 0.39 -0.55 8.34 8.97 2z2dA11 PHE 197 HA 0.10 0.39 1.17 -0.75 4.62 5.52 2z2dA11 PHE 197 HB2 0.38 -0.08 -0.10 -0.04 3.15 3.30 2z2dA11 PHE 197 HB3 -0.37 0.01 -0.16 -0.04 3.06 2.50 2z2dA11 PHE 197 HD2 0.13 -0.01 -0.22 -0.04 7.28 7.14 2z2dA11 PHE 197 HE2 0.06 0.00 -0.20 -0.04 7.38 7.19 2z2dA11 PHE 197 HZ 0.13 0.08 -0.16 -0.04 7.32 7.33 2z2dA11 ASP 198 H 0.10 0.59 0.21 -0.55 8.40 8.76 2z2dA11 ASP 198 HA 0.27 0.33 0.72 -0.75 4.63 5.20 2z2dA11 ASP 198 HB2 0.00 -0.26 0.22 -0.04 2.71 2.63 2z2dA11 ASP 198 HB3 -0.62 0.09 0.14 -0.04 2.70 2.28 2z2dA11 GLU 199 H 0.41 0.76 0.34 -0.55 8.60 9.56 2z2dA11 GLU 199 HA -0.35 -0.00 0.18 -0.75 4.29 3.36 2z2dA11 GLU 199 HB2 -0.03 -0.05 -0.10 -0.04 2.09 1.88 2z2dA11 GLU 199 HB3 -0.01 -0.03 -0.28 -0.04 1.99 1.63 2z2dA11 GLU 199 HG2 -0.28 0.03 -0.12 -0.04 2.34 1.93 2z2dA11 GLU 199 HG3 -0.42 0.08 -0.23 -0.04 2.34 1.73 2z2dA11 ASP 200 H 0.12 0.12 -0.26 -0.55 8.40 7.83 2z2dA11 ASP 200 HA 0.00 0.07 0.26 -0.75 4.63 4.21 2z2dA11 ASP 200 HB2 0.13 -0.26 0.18 -0.04 2.71 2.73 2z2dA11 ASP 200 HB3 0.11 -0.11 -0.05 -0.04 2.70 2.61 2z2dA11 GLU 201 H 0.17 0.05 -0.28 -0.55 8.60 8.00 2z2dA11 GLU 201 HA 0.16 0.11 0.26 -0.75 4.29 4.07 2z2dA11 GLU 201 HB2 0.18 -0.05 0.06 -0.04 2.09 2.24 2z2dA11 GLU 201 HB3 0.16 -0.23 0.19 -0.04 1.99 2.07 2z2dA11 GLU 201 HG2 0.59 0.10 -0.40 -0.04 2.34 2.59 2z2dA11 GLU 201 HG3 0.30 0.05 -0.14 -0.04 2.34 2.51 2z2dA11 PHE 202 H 0.33 0.08 0.08 -0.55 8.34 8.28 2z2dA11 PHE 202 HA 0.04 0.26 1.07 -0.75 4.62 5.23 2z2dA11 PHE 202 HB2 0.06 -0.03 0.11 -0.04 3.15 3.25 2z2dA11 PHE 202 HB3 0.08 -0.05 -0.00 -0.04 3.06 3.04 2z2dA11 PHE 202 HD2 0.02 0.01 -0.11 -0.04 7.28 7.15 2z2dA11 PHE 202 HE2 -0.01 0.00 0.00 -0.04 7.38 7.33 2z2dA11 PHE 202 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 2z2dA11 TRP 203 H 0.01 0.24 0.03 -0.55 7.97 7.71 2z2dA11 TRP 203 HA -0.00 0.07 0.59 -0.75 4.62 4.52 2z2dA11 TRP 203 HB2 -0.13 -0.02 0.00 -0.04 3.23 3.03 2z2dA11 TRP 203 HB3 -0.09 -0.05 -0.16 -0.04 3.23 2.89 2z2dA11 TRP 203 HD1 -0.03 -0.11 -0.72 -0.04 7.22 6.32 2z2dA11 TRP 203 HE1 -0.01 0.37 -0.34 -0.04 10.20 10.17 2z2dA11 TRP 203 HE3 -0.27 -0.07 -0.15 -0.04 7.59 7.06 2z2dA11 TRP 203 HZ2 0.15 -0.06 -0.68 -0.04 7.44 6.81 2z2dA11 TRP 203 HZ3 -0.62 0.00 -0.14 -0.04 7.13 6.33 2z2dA11 TRP 203 HH2 0.22 0.00 -0.13 -0.04 7.19 7.24 2z2dA11 THR 204 H 0.15 0.25 0.23 -0.55 8.28 8.37 2z2dA11 THR 204 HA 0.15 0.09 0.60 -0.75 4.39 4.48 2z2dA11 THR 204 HB 0.06 0.06 -0.12 -0.04 4.32 4.28 2z2dA11 THR 204 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 2z2dA11 THR 205 H 0.10 0.32 0.14 -0.55 8.28 8.29 2z2dA11 THR 205 HA 0.06 -0.04 0.92 -0.75 4.39 4.58 2z2dA11 THR 205 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 2z2dA11 THR 205 HG23 0.06 -0.03 -0.11 -0.04 1.22 1.10 2z2dA11 HIS 206 H 0.09 0.05 0.12 -0.55 8.41 8.12 2z2dA11 HIS 206 HA -0.05 -0.05 0.35 -0.75 4.63 4.13 2z2dA11 HIS 206 HB2 -0.07 -0.09 -0.20 -0.04 3.26 2.87 2z2dA11 HIS 206 HB3 -0.04 0.18 0.10 -0.04 3.20 3.40 2z2dA11 HIS 206 HD2 -0.11 -0.06 0.00 -0.04 6.97 6.76 2z2dA11 HIS 206 HE1 -0.07 0.02 -0.00 -0.04 7.75 7.66 2z2dA11 SER 207 H -0.00 0.03 -0.15 -0.55 8.46 7.79 2z2dA11 SER 207 HA -0.13 0.08 0.32 -0.75 4.49 4.00 2z2dA11 SER 207 HB2 -0.01 0.02 -0.55 -0.04 3.95 3.37 2z2dA11 SER 207 HB3 -0.04 -0.07 -0.07 -0.04 3.93 3.71 2z2dA11 GLY 208 H -0.01 0.24 -0.09 -0.55 8.43 8.01 2z2dA11 GLY 208 HA2 -0.05 0.04 0.46 -0.51 4.01 3.95 2z2dA11 GLY 208 HA3 -0.14 0.05 0.27 -0.51 4.01 3.68 2z2dA11 GLY 209 H -0.45 0.15 0.10 -0.55 8.43 7.68 2z2dA11 GLY 209 HA2 -0.09 0.07 0.34 -0.51 4.01 3.83 2z2dA11 GLY 209 HA3 0.04 0.03 0.28 -0.51 4.01 3.86 2z2dA11 THR 210 H 0.14 0.13 0.24 -0.55 8.28 8.23 2z2dA11 THR 210 HA -0.09 0.05 0.77 -0.75 4.39 4.36 2z2dA11 THR 210 HB -0.39 0.02 0.03 -0.04 4.32 3.94 2z2dA11 THR 210 HG23 -0.20 0.01 0.06 -0.04 1.22 1.05 2z2dA11 ASN 211 H -0.05 0.13 0.24 -0.55 8.53 8.31 2z2dA11 ASN 211 HA 0.02 0.42 0.93 -0.75 4.76 5.38 2z2dA11 ASN 211 HB2 0.07 -0.17 0.09 -0.04 2.88 2.84 2z2dA11 ASN 211 HB3 0.07 0.18 0.05 -0.04 2.79 3.04 2z2dA11 ASN 211 HD21 0.15 0.42 -0.03 -0.04 7.03 7.54 2z2dA11 ASN 211 HD22 0.19 -0.06 0.08 -0.04 7.74 7.92 2z2dA11 LEU 212 H 0.01 0.28 0.09 -0.55 8.37 8.21 2z2dA11 LEU 212 HA -0.18 0.11 0.07 -0.75 4.35 3.59 2z2dA11 LEU 212 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 2z2dA11 LEU 212 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 2z2dA11 LEU 212 HG -0.01 0.01 -0.05 -0.04 1.64 1.54 2z2dA11 LEU 212 HD13 0.01 0.05 -0.11 -0.04 0.93 0.83 2z2dA11 LEU 212 HD23 -0.19 0.00 -0.07 -0.04 0.89 0.59 2z2dA11 PHE 213 H 0.11 0.05 -0.21 -0.55 8.34 7.74 2z2dA11 PHE 213 HA -0.11 0.17 0.38 -0.75 4.62 4.30 2z2dA11 PHE 213 HB2 -0.10 -0.00 0.13 -0.04 3.15 3.14 2z2dA11 PHE 213 HB3 -0.13 -0.12 0.06 -0.04 3.06 2.83 2z2dA11 PHE 213 HD2 -0.23 0.05 0.05 -0.04 7.28 7.11 2z2dA11 PHE 213 HE2 -0.44 0.03 -0.17 -0.04 7.38 6.76 2z2dA11 PHE 213 HZ -0.31 0.14 -0.10 -0.04 7.32 7.01 2z2dA11 LEU 214 H -0.05 0.02 -0.24 -0.55 8.37 7.56 2z2dA11 LEU 214 HA -0.42 0.13 0.33 -0.75 4.35 3.63 2z2dA11 LEU 214 HB2 -0.06 -0.06 0.17 -0.04 1.64 1.66 2z2dA11 LEU 214 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.53 2z2dA11 LEU 214 HG 0.14 -0.05 -0.02 -0.04 1.64 1.68 2z2dA11 LEU 214 HD13 0.15 0.05 -0.07 -0.04 0.93 1.03 2z2dA11 LEU 214 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.77 2z2dA11 THR 215 H -0.13 0.30 -0.19 -0.55 8.28 7.71 2z2dA11 THR 215 HA 0.01 0.08 0.39 -0.75 4.39 4.11 2z2dA11 THR 215 HB 0.16 0.05 -0.14 -0.04 4.32 4.34 2z2dA11 THR 215 HG23 -0.13 -0.01 -0.06 -0.04 1.22 0.98 2z2dA11 ALA 216 H -0.05 0.65 -0.13 -0.55 8.40 8.33 2z2dA11 ALA 216 HA 0.13 0.01 0.33 -0.75 4.34 4.06 2z2dA11 ALA 216 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 2z2dA11 VAL 217 H -0.18 0.56 -0.25 -0.55 8.24 7.82 2z2dA11 VAL 217 HA 0.36 0.03 0.41 -0.75 4.13 4.18 2z2dA11 VAL 217 HB -0.53 0.08 0.15 -0.04 2.12 1.77 2z2dA11 VAL 217 HG13 0.36 0.01 -0.17 -0.04 0.97 1.13 2z2dA11 VAL 217 HG23 -0.64 -0.03 0.02 -0.04 0.95 0.26 2z2dA11 HIS 218 H 0.14 0.32 -0.23 -0.55 8.41 8.10 2z2dA11 HIS 218 HA 0.07 0.16 0.46 -0.75 4.63 4.56 2z2dA11 HIS 218 HB2 0.03 0.04 0.10 -0.04 3.26 3.39 2z2dA11 HIS 218 HB3 0.03 -0.07 0.12 -0.04 3.20 3.23 2z2dA11 HIS 218 HD2 -0.38 -0.01 -0.11 -0.04 6.97 6.43 2z2dA11 HIS 218 HE1 -0.07 -0.06 -0.10 -0.04 7.75 7.49 2z2dA11 GLU 219 H 0.15 0.64 -0.01 -0.55 8.60 8.83 2z2dA11 GLU 219 HA 0.09 0.04 0.34 -0.75 4.29 4.00 2z2dA11 GLU 219 HB2 0.14 0.03 0.04 -0.04 2.09 2.27 2z2dA11 GLU 219 HB3 0.04 0.04 0.00 -0.04 1.99 2.03 2z2dA11 GLU 219 HG2 0.32 0.03 -0.14 -0.04 2.34 2.52 2z2dA11 GLU 219 HG3 -0.14 -0.09 -0.10 -0.04 2.34 1.97 2z2dA11 ILE 220 H 0.00 0.43 -0.31 -0.55 8.25 7.83 2z2dA11 ILE 220 HA -0.14 0.02 0.43 -0.75 4.18 3.74 2z2dA11 ILE 220 HB -0.17 0.08 0.10 -0.04 1.89 1.85 2z2dA11 ILE 220 HG12 -0.12 0.00 0.07 -0.04 1.49 1.40 2z2dA11 ILE 220 HG13 -0.36 -0.10 -0.10 -0.04 1.21 0.60 2z2dA11 ILE 220 HG23 -0.65 -0.02 -0.12 -0.04 0.93 0.10 2z2dA11 ILE 220 HD13 -0.91 -0.03 -0.07 -0.04 0.88 -0.17 2z2dA11 GLY 221 H -0.36 0.61 -0.09 -0.55 8.43 8.04 2z2dA11 GLY 221 HA2 -1.46 -0.05 0.39 -0.51 4.01 2.38 2z2dA11 GLY 221 HA3 -0.80 0.12 0.34 -0.51 4.01 3.16 2z2dA11 HIS 222 H -0.09 0.33 -0.46 -0.55 8.41 7.63 2z2dA11 HIS 222 HA -0.07 0.29 0.37 -0.75 4.63 4.46 2z2dA11 HIS 222 HB2 0.01 0.04 0.12 -0.04 3.26 3.38 2z2dA11 HIS 222 HB3 -0.02 -0.02 -0.08 -0.04 3.20 3.04 2z2dA11 HIS 222 HD2 0.07 -0.17 -0.09 -0.04 6.97 6.73 2z2dA11 HIS 222 HE1 -0.58 -0.16 -0.17 -0.04 7.75 6.80 2z2dA11 SER 223 H -0.02 0.24 -0.25 -0.55 8.46 7.88 2z2dA11 SER 223 HA 0.03 -0.01 0.39 -0.75 4.49 4.15 2z2dA11 SER 223 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 2z2dA11 SER 223 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 2z2dA11 LEU 224 H -0.12 0.41 -0.05 -0.55 8.37 8.06 2z2dA11 LEU 224 HA -0.02 0.00 0.77 -0.75 4.35 4.34 2z2dA11 LEU 224 HB2 0.11 -0.03 -0.09 -0.04 1.64 1.59 2z2dA11 LEU 224 HB3 0.38 -0.11 0.02 -0.04 1.64 1.89 2z2dA11 LEU 224 HG -0.50 0.14 0.14 -0.04 1.64 1.38 2z2dA11 LEU 224 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.45 2z2dA11 LEU 224 HD23 -0.56 -0.04 -0.17 -0.04 0.89 0.08 2z2dA11 GLY 225 H -0.23 0.49 0.10 -0.55 8.43 8.24 2z2dA11 GLY 225 HA2 0.09 0.03 0.65 -0.51 4.01 4.27 2z2dA11 GLY 225 HA3 -0.12 -0.10 0.39 -0.51 4.01 3.67 2z2dA11 LEU 226 H 0.04 -0.09 0.03 -0.55 8.37 7.80 2z2dA11 LEU 226 HA 0.05 0.38 0.47 -0.75 4.35 4.50 2z2dA11 LEU 226 HB2 0.04 -0.20 0.01 -0.04 1.64 1.45 2z2dA11 LEU 226 HB3 0.03 -0.23 0.04 -0.04 1.64 1.45 2z2dA11 LEU 226 HG 0.06 0.17 -0.20 -0.04 1.64 1.63 2z2dA11 LEU 226 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2z2dA11 LEU 226 HD23 0.02 -0.12 -0.15 -0.04 0.89 0.60 2z2dA11 GLY 227 H 0.02 0.01 0.03 -0.55 8.43 7.94 2z2dA11 GLY 227 HA2 -0.03 0.11 0.29 -0.51 4.01 3.88 2z2dA11 GLY 227 HA3 -0.03 -0.18 0.34 -0.51 4.01 3.63 2z2dA11 HIS 228 H 0.08 -0.03 -0.08 -0.55 8.41 7.83 2z2dA11 HIS 228 HA 0.01 0.41 0.70 -0.75 4.63 5.00 2z2dA11 HIS 228 HB2 0.08 -0.14 0.14 -0.04 3.26 3.30 2z2dA11 HIS 228 HB3 0.09 -0.16 0.06 -0.04 3.20 3.13 2z2dA11 HIS 228 HD2 -0.08 0.34 0.02 -0.04 6.97 7.20 2z2dA11 HIS 228 HE1 0.13 -0.05 -0.02 -0.04 7.75 7.77 2z2dA11 SER 229 H 0.19 0.10 0.05 -0.55 8.46 8.25 2z2dA11 SER 229 HA 0.07 0.11 0.34 -0.75 4.49 4.25 2z2dA11 SER 229 HB2 0.04 0.08 0.13 -0.04 3.95 4.17 2z2dA11 SER 229 HB3 0.09 0.04 -0.48 -0.04 3.93 3.54 2z2dA11 SER 230 H 0.13 0.13 0.16 -0.55 8.46 8.34 2z2dA11 SER 230 HA 0.09 0.01 0.31 -0.75 4.49 4.15 2z2dA11 SER 230 HB2 0.05 -0.01 0.19 -0.04 3.95 4.13 2z2dA11 SER 230 HB3 0.06 -0.04 -0.19 -0.04 3.93 3.71 2z2dA11 ASP 231 H 0.06 0.10 -0.05 -0.55 8.40 7.96 2z2dA11 ASP 231 HA -0.00 0.25 0.98 -0.75 4.63 5.10 2z2dA11 ASP 231 HB2 -0.02 0.09 -0.42 -0.04 2.71 2.33 2z2dA11 ASP 231 HB3 -0.08 -0.09 -0.16 -0.04 2.70 2.33 2z2dA11 PRO 232 HA -1.43 0.14 0.30 -0.51 4.44 2.94 2z2dA11 PRO 232 HB2 -0.18 -0.05 0.11 -0.04 2.28 2.11 2z2dA11 PRO 232 HB3 -0.14 0.09 0.03 -0.04 2.02 1.96 2z2dA11 PRO 232 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 2z2dA11 PRO 232 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 2z2dA11 PRO 232 HD2 -0.08 0.10 0.23 -0.04 3.68 3.89 2z2dA11 PRO 232 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2z2dA11 LYS 233 H -0.22 0.13 -0.00 -0.55 8.42 7.77 2z2dA11 LYS 233 HA -0.21 0.09 0.33 -0.75 4.32 3.78 2z2dA11 LYS 233 HB2 -0.12 -0.04 -0.17 -0.04 1.87 1.50 2z2dA11 LYS 233 HB3 -0.11 0.03 0.06 -0.04 1.79 1.72 2z2dA11 LYS 233 HG2 -0.10 0.03 0.03 -0.04 1.46 1.37 2z2dA11 LYS 233 HG3 -0.13 -0.11 -0.11 -0.04 1.46 1.06 2z2dA11 LYS 233 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.52 2z2dA11 LYS 233 HD3 -0.06 0.03 -0.04 -0.04 1.68 1.57 2z2dA11 LYS 233 HE2 -0.04 0.05 -0.09 -0.04 2.99 2.86 2z2dA11 LYS 233 HE3 -0.08 0.03 -0.17 -0.04 2.99 2.72 2z2dA11 ALA 234 H -0.29 0.21 -0.89 -0.55 8.40 6.87 2z2dA11 ALA 234 HA -0.09 -0.02 0.79 -0.75 4.34 4.26 2z2dA11 ALA 234 HB3 -0.05 -0.03 0.02 -0.04 1.41 1.31 2z2dA11 VAL 235 H -0.04 0.10 0.12 -0.55 8.24 7.87 2z2dA11 VAL 235 HA 0.03 0.15 0.32 -0.75 4.13 3.87 2z2dA11 VAL 235 HB 0.01 0.02 0.13 -0.04 2.12 2.25 2z2dA11 VAL 235 HG13 0.11 0.00 -0.01 -0.04 0.97 1.03 2z2dA11 VAL 235 HG23 -0.34 -0.00 0.05 -0.04 0.95 0.62 2z2dA11 MET 236 H 0.11 0.42 -0.59 -0.55 8.47 7.86 2z2dA11 MET 236 HA -0.12 0.20 0.81 -0.75 4.52 4.67 2z2dA11 MET 236 HB2 0.09 -0.10 -0.29 -0.04 2.15 1.80 2z2dA11 MET 236 HB3 0.05 0.09 -0.14 -0.04 2.03 1.98 2z2dA11 MET 236 HG2 0.25 -0.18 -0.63 -0.04 2.63 2.02 2z2dA11 MET 236 HG3 0.08 0.03 -0.20 -0.04 2.56 2.42 2z2dA11 MET 236 HE3 -0.25 -0.01 -0.16 -0.04 2.10 1.64 2z2dA11 PHE 237 H 0.31 0.25 0.10 -0.55 8.34 8.44 2z2dA11 PHE 237 HA -0.10 -0.16 0.48 -0.75 4.62 4.08 2z2dA11 PHE 237 HB2 -0.06 -0.12 0.01 -0.04 3.15 2.93 2z2dA11 PHE 237 HB3 -0.04 0.06 0.11 -0.04 3.06 3.16 2z2dA11 PHE 237 HD2 -0.05 -0.13 -0.12 -0.04 7.28 6.94 2z2dA11 PHE 237 HE2 -0.02 -0.10 -0.08 -0.04 7.38 7.14 2z2dA11 PHE 237 HZ -0.03 -0.11 -0.08 -0.04 7.32 7.05 2z2dA11 PRO 238 HA -0.14 0.15 0.32 -0.51 4.44 4.26 2z2dA11 PRO 238 HB2 -0.20 -0.08 0.00 -0.04 2.28 1.95 2z2dA11 PRO 238 HB3 -0.17 0.05 0.04 -0.04 2.02 1.90 2z2dA11 PRO 238 HG2 -0.19 0.00 0.09 -0.04 2.03 1.89 2z2dA11 PRO 238 HG3 -0.88 0.11 0.08 -0.04 2.03 1.31 2z2dA11 PRO 238 HD2 -0.14 -0.01 0.23 -0.04 3.68 3.72 2z2dA11 PRO 238 HD3 -0.53 0.09 0.25 -0.04 3.65 3.42 2z2dA11 THR 239 H -0.44 0.01 -0.14 -0.55 8.28 7.17 2z2dA11 THR 239 HA -0.29 -0.03 0.28 -0.75 4.39 3.60 2z2dA11 THR 239 HB -1.08 -0.00 -0.05 -0.04 4.32 3.14 2z2dA11 THR 239 HG23 -0.15 0.01 -0.24 -0.04 1.22 0.80 2z2dA11 TYR 240 H -0.16 0.08 0.15 -0.55 8.29 7.80 2z2dA11 TYR 240 HA -0.18 0.18 0.76 -0.75 4.56 4.56 2z2dA11 TYR 240 HB2 -0.08 0.03 0.01 -0.04 3.06 2.98 2z2dA11 TYR 240 HB3 -0.12 0.02 0.12 -0.04 2.98 2.96 2z2dA11 TYR 240 HD2 -0.07 0.04 -0.19 -0.04 7.15 6.89 2z2dA11 TYR 240 HE2 0.07 -0.00 -0.13 -0.04 6.85 6.74 2z2dA11 LYS 241 H 0.03 0.34 -0.02 -0.55 8.42 8.21 2z2dA11 LYS 241 HA -0.79 0.07 0.68 -0.75 4.32 3.53 2z2dA11 LYS 241 HB2 -0.21 0.03 -0.17 -0.04 1.87 1.48 2z2dA11 LYS 241 HB3 0.03 0.05 -0.05 -0.04 1.79 1.78 2z2dA11 LYS 241 HG2 -0.06 0.07 -0.39 -0.04 1.46 1.04 2z2dA11 LYS 241 HG3 -0.22 -0.01 -0.07 -0.04 1.46 1.11 2z2dA11 LYS 241 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 2z2dA11 LYS 241 HD3 0.04 0.00 -0.09 -0.04 1.68 1.59 2z2dA11 LYS 241 HE2 0.02 0.06 -0.08 -0.04 2.99 2.95 2z2dA11 LYS 241 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2z2dA11 TYR 242 H -0.91 0.13 -0.04 -0.55 8.29 6.93 2z2dA11 TYR 242 HA 0.20 -0.05 0.44 -0.75 4.56 4.40 2z2dA11 TYR 242 HB2 0.11 -0.10 -0.03 -0.04 3.06 3.00 2z2dA11 TYR 242 HB3 0.20 0.34 0.09 -0.04 2.98 3.57 2z2dA11 TYR 242 HD2 0.21 0.06 -0.06 -0.04 7.15 7.32 2z2dA11 TYR 242 HE2 0.05 0.03 0.02 -0.04 6.85 6.90 2z2dA11 VAL 243 H 0.25 0.11 0.16 -0.55 8.24 8.21 2z2dA11 VAL 243 HA 0.16 0.21 0.78 -0.75 4.13 4.52 2z2dA11 VAL 243 HB 0.12 0.01 0.10 -0.04 2.12 2.32 2z2dA11 VAL 243 HG13 0.09 0.09 -0.09 -0.04 0.97 1.02 2z2dA11 VAL 243 HG23 0.30 0.00 -0.08 -0.04 0.95 1.13 2z2dA11 ASP 244 H 0.21 0.06 -0.18 -0.55 8.40 7.95 2z2dA11 ASP 244 HA 0.12 -0.02 0.37 -0.75 4.63 4.35 2z2dA11 ASP 244 HB2 0.07 0.10 -0.06 -0.04 2.71 2.78 2z2dA11 ASP 244 HB3 0.09 0.25 -0.08 -0.04 2.70 2.93 2z2dA11 ILE 245 H 0.11 0.12 0.11 -0.55 8.25 8.04 2z2dA11 ILE 245 HA 0.29 0.12 0.42 -0.75 4.18 4.26 2z2dA11 ILE 245 HB -0.10 0.04 -0.04 -0.04 1.89 1.74 2z2dA11 ILE 245 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 2z2dA11 ILE 245 HG13 0.25 -0.04 0.06 -0.04 1.21 1.44 2z2dA11 ILE 245 HG23 -0.86 0.04 0.05 -0.04 0.93 0.11 2z2dA11 ILE 245 HD13 0.05 0.00 0.06 -0.04 0.88 0.95 2z2dA11 ASN 246 H 0.06 -0.11 -0.58 -0.55 8.53 7.36 2z2dA11 ASN 246 HA 0.02 0.17 0.66 -0.75 4.76 4.86 2z2dA11 ASN 246 HB2 0.02 -0.10 0.03 -0.04 2.88 2.78 2z2dA11 ASN 246 HB3 0.03 0.06 -0.12 -0.04 2.79 2.72 2z2dA11 ASN 246 HD21 0.02 0.05 -0.00 -0.04 7.03 7.06 2z2dA11 ASN 246 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 2z2dA11 THR 247 H 0.12 0.30 -0.04 -0.55 8.28 8.11 2z2dA11 THR 247 HA 0.05 0.17 0.77 -0.75 4.39 4.63 2z2dA11 THR 247 HB 0.04 -0.04 0.12 -0.04 4.32 4.39 2z2dA11 THR 247 HG23 0.05 -0.05 -0.02 -0.04 1.22 1.16 2z2dA11 PHE 248 H 0.27 0.37 -0.01 -0.55 8.34 8.42 2z2dA11 PHE 248 HA 0.06 0.02 0.27 -0.75 4.62 4.21 2z2dA11 PHE 248 HB2 0.23 -0.15 -0.15 -0.04 3.15 3.05 2z2dA11 PHE 248 HB3 0.30 0.05 0.13 -0.04 3.06 3.50 2z2dA11 PHE 248 HD2 0.15 -0.02 -0.04 -0.04 7.28 7.33 2z2dA11 PHE 248 HE2 -0.15 0.03 -0.08 -0.04 7.38 7.13 2z2dA11 PHE 248 HZ -0.39 0.07 -0.08 -0.04 7.32 6.89 2z2dA11 ARG 249 H -0.17 0.29 0.46 -0.55 8.46 8.48 2z2dA11 ARG 249 HA -0.21 0.16 0.92 -0.75 4.34 4.46 2z2dA11 ARG 249 HB2 -0.07 0.06 -0.05 -0.04 1.90 1.80 2z2dA11 ARG 249 HB3 -0.11 -0.03 0.07 -0.04 1.80 1.69 2z2dA11 ARG 249 HG2 -0.11 -0.06 0.10 -0.04 1.67 1.55 2z2dA11 ARG 249 HG3 -0.07 -0.02 -0.01 -0.04 1.67 1.53 2z2dA11 ARG 249 HD2 -0.08 -0.05 -0.11 -0.04 3.22 2.94 2z2dA11 ARG 249 HD3 -0.13 -0.05 -0.53 -0.04 3.22 2.46 2z2dA11 LEU 250 H -0.24 0.21 0.13 -0.55 8.37 7.92 2z2dA11 LEU 250 HA -0.30 0.17 0.87 -0.75 4.35 4.33 2z2dA11 LEU 250 HB2 -0.20 0.03 -0.04 -0.04 1.64 1.38 2z2dA11 LEU 250 HB3 -0.37 0.02 0.01 -0.04 1.64 1.26 2z2dA11 LEU 250 HG -0.39 0.10 -0.05 -0.04 1.64 1.25 2z2dA11 LEU 250 HD13 -0.57 0.04 -0.26 -0.04 0.93 0.11 2z2dA11 LEU 250 HD23 -0.14 0.01 0.08 -0.04 0.89 0.80 2z2dA11 SER 251 H -0.14 0.27 0.26 -0.55 8.46 8.29 2z2dA11 SER 251 HA -0.08 0.10 0.58 -0.75 4.49 4.34 2z2dA11 SER 251 HB2 -0.07 -0.00 0.11 -0.04 3.95 3.95 2z2dA11 SER 251 HB3 -0.05 -0.11 0.02 -0.04 3.93 3.75 2z2dA11 ALA 252 H -0.04 0.21 0.23 -0.55 8.40 8.25 2z2dA11 ALA 252 HA -0.01 0.17 0.24 -0.75 4.34 3.99 2z2dA11 ALA 252 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2z2dA11 ASP 253 H -0.02 0.07 -0.14 -0.55 8.40 7.77 2z2dA11 ASP 253 HA 0.00 0.12 0.39 -0.75 4.63 4.39 2z2dA11 ASP 253 HB2 -0.02 -0.07 0.05 -0.04 2.71 2.64 2z2dA11 ASP 253 HB3 -0.01 0.06 -0.09 -0.04 2.70 2.62 2z2dA11 ASP 254 H -0.01 0.07 -0.40 -0.55 8.40 7.51 2z2dA11 ASP 254 HA 0.03 0.08 0.43 -0.75 4.63 4.42 2z2dA11 ASP 254 HB2 -0.02 -0.07 0.12 -0.04 2.71 2.70 2z2dA11 ASP 254 HB3 -0.00 0.11 0.17 -0.04 2.70 2.94 2z2dA11 ILE 255 H 0.03 0.52 -0.03 -0.55 8.25 8.22 2z2dA11 ILE 255 HA 0.24 0.09 0.44 -0.75 4.18 4.19 2z2dA11 ILE 255 HB 0.11 0.13 0.05 -0.04 1.89 2.14 2z2dA11 ILE 255 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.47 2z2dA11 ILE 255 HG13 0.04 0.14 0.05 -0.04 1.21 1.39 2z2dA11 ILE 255 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2z2dA11 ILE 255 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 2z2dA11 ARG 256 H 0.04 0.47 -0.24 -0.55 8.46 8.18 2z2dA11 ARG 256 HA 0.05 0.10 0.46 -0.75 4.34 4.20 2z2dA11 ARG 256 HB2 0.02 -0.02 0.15 -0.04 1.90 2.01 2z2dA11 ARG 256 HB3 0.02 -0.07 0.02 -0.04 1.80 1.72 2z2dA11 ARG 256 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 2z2dA11 ARG 256 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 2z2dA11 ARG 256 HD2 0.01 -0.15 -0.12 -0.04 3.22 2.91 2z2dA11 ARG 256 HD3 0.01 -0.10 -0.34 -0.04 3.22 2.75 2z2dA11 GLY 257 H 0.05 0.35 -0.35 -0.55 8.43 7.93 2z2dA11 GLY 257 HA2 0.01 0.00 0.53 -0.51 4.01 4.04 2z2dA11 GLY 257 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2z2dA11 ILE 258 H 0.10 0.40 0.00 -0.55 8.25 8.20 2z2dA11 ILE 258 HA 0.07 0.19 0.49 -0.75 4.18 4.18 2z2dA11 ILE 258 HB 0.13 0.00 0.13 -0.04 1.89 2.10 2z2dA11 ILE 258 HG12 0.25 0.22 0.14 -0.04 1.49 2.05 2z2dA11 ILE 258 HG13 0.29 0.06 -0.41 -0.04 1.21 1.10 2z2dA11 ILE 258 HG23 0.16 -0.04 0.08 -0.04 0.93 1.10 2z2dA11 ILE 258 HD13 0.42 -0.03 -0.02 -0.04 0.88 1.21 2z2dA11 GLN 259 H 0.11 0.28 -0.37 -0.55 8.47 7.94 2z2dA11 GLN 259 HA 0.28 0.04 0.45 -0.75 4.36 4.37 2z2dA11 GLN 259 HB2 0.11 -0.14 0.08 -0.04 2.15 2.15 2z2dA11 GLN 259 HB3 0.17 0.37 0.27 -0.04 2.02 2.78 2z2dA11 GLN 259 HG2 0.07 0.04 0.26 -0.04 2.40 2.73 2z2dA11 GLN 259 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 2z2dA11 GLN 259 HE21 0.10 0.24 -0.13 -0.04 6.97 7.14 2z2dA11 GLN 259 HE22 0.06 -0.15 -0.05 -0.04 7.69 7.51 2z2dA11 SER 260 H -0.04 0.33 -0.18 -0.55 8.46 8.02 2z2dA11 SER 260 HA -0.10 -0.02 0.48 -0.75 4.49 4.10 2z2dA11 SER 260 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 2z2dA11 SER 260 HB3 -0.04 0.13 0.26 -0.04 3.93 4.23 2z2dA11 LEU 261 H -0.15 0.76 -0.08 -0.55 8.37 8.35 2z2dA11 LEU 261 HA -0.26 0.05 0.81 -0.75 4.35 4.20 2z2dA11 LEU 261 HB2 -0.07 -0.08 0.10 -0.04 1.64 1.55 2z2dA11 LEU 261 HB3 -0.07 -0.04 -0.11 -0.04 1.64 1.39 2z2dA11 LEU 261 HG -0.02 -0.03 -0.24 -0.04 1.64 1.30 2z2dA11 LEU 261 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2z2dA11 LEU 261 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 2z2dA11 TYR 262 H -0.24 0.08 0.07 -0.55 8.29 7.65 2z2dA11 TYR 262 HA 0.02 0.27 0.88 -0.75 4.56 4.98 2z2dA11 TYR 262 HB2 0.02 -0.18 -0.00 -0.04 3.06 2.86 2z2dA11 TYR 262 HB3 0.02 0.30 0.24 -0.04 2.98 3.51 2z2dA11 TYR 262 HD2 0.03 0.02 0.01 -0.04 7.15 7.17 2z2dA11 TYR 262 HE2 0.04 -0.12 0.00 -0.04 6.85 6.73 2z2dA11 GLY 263 H 0.02 -0.08 -0.26 -0.55 8.43 7.56 2z2dA11 GLY 263 HA2 0.05 0.08 0.25 -0.51 4.01 3.89 2z2dA11 GLY 263 HA3 0.03 -0.02 0.10 -0.51 4.01 3.60