============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 40.877 80.396 7.665 -99.200 -91.000 TYR 14 0.840 32.948 68.628 7.188 -99.200 -91.000 PHE 15 1.000 27.731 62.125 5.445 -99.200 -91.000 TRP 19 1.040 31.854 67.583 19.710 -99.200 -91.000 TRP6 19 1.020 31.499 69.492 21.058 -99.200 -91.000 HIS 20 0.900 32.591 68.888 11.886 -99.200 -91.000 TYR 23 0.840 38.896 78.896 11.982 -99.200 -91.000 TRP 43 1.040 19.416 73.358 13.540 -99.200 -91.000 TRP6 43 1.020 18.147 75.278 14.091 -99.200 -91.000 PHE 46 1.000 22.656 77.593 23.283 -99.200 -91.000 PHE 56 1.000 25.068 71.164 32.259 -99.200 -91.000 TYR 57 0.840 23.883 74.966 42.541 -99.200 -91.000 TRP 60 1.040 29.336 85.730 35.644 -99.200 -91.000 TRP6 60 1.020 27.111 86.285 35.064 -99.200 -91.000 TYR 63 0.840 26.043 77.554 33.913 -99.200 -91.000 PHE 67 1.000 29.092 73.822 32.860 -99.200 -91.000 PHE 74 1.000 27.999 70.654 24.357 -99.200 -91.000 TRP 75 1.040 26.720 77.262 29.277 -99.200 -91.000 TRP6 75 1.020 24.439 77.419 28.678 -99.200 -91.000 HIS 82 0.900 28.184 88.844 22.725 -99.200 -91.000 PHE 99 1.000 14.087 60.460 31.908 -99.200 -91.000 HIS 103 0.900 13.970 61.959 19.308 -99.200 -91.000 PHE 105 1.000 9.832 71.394 16.769 -99.200 -91.000 TYR 108 0.840 11.608 79.998 21.875 -99.200 -91.000 PHE 111 1.000 19.677 81.996 22.052 -99.200 -91.000 TYR 120 0.840 27.887 86.164 29.814 -99.200 -91.000 PHE 127 1.000 6.618 78.162 20.777 -99.200 -91.000 HIS 139 0.900 11.859 82.852 30.670 -99.200 -91.000 PHE 143 1.000 19.553 92.271 32.837 -99.200 -91.000 PHE 144 1.000 23.344 82.083 32.383 -99.200 -91.000 PHE 162 1.000 12.860 77.006 40.929 -99.200 -91.000 TRP 166 1.040 16.377 79.258 32.140 -99.200 -91.000 TRP6 166 1.020 17.130 77.671 30.564 -99.200 -91.000 TRP 167 1.040 19.880 83.965 29.471 -99.200 -91.000 TRP6 167 1.020 20.300 81.903 28.393 -99.200 -91.000 TYR 168 0.840 16.852 80.655 37.070 -99.200 -91.000 HIS 172 0.900 6.720 81.806 39.534 -99.200 -91.000 TYR 180 0.840 19.561 63.717 33.352 -99.200 -91.000 TRP 189 1.040 10.672 73.277 26.867 -99.200 -91.000 TRP6 189 1.020 12.179 75.031 26.357 -99.200 -91.000 TYR 195 0.840 -0.649 72.132 35.064 -99.200 -91.000 TYR 197 0.840 4.748 68.441 29.671 -99.200 -91.000 TYR 199 0.840 10.789 67.220 27.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d39A1 GLU 113 HA -0.38 -0.04 0.15 -0.75 4.29 3.27 2d39A1 GLU 113 HB2 -0.31 0.00 0.07 -0.04 2.09 1.81 2d39A1 GLU 113 HB3 -0.16 0.01 0.05 -0.04 1.99 1.84 2d39A1 GLU 113 HG2 -0.05 0.05 -0.01 -0.04 2.34 2.28 2d39A1 GLU 113 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.20 2d39A1 PHE 114 H -0.09 0.08 -0.03 -0.55 8.34 7.75 2d39A1 PHE 114 HA -0.20 0.25 0.90 -0.75 4.62 4.82 2d39A1 PHE 114 HB2 -0.15 -0.06 0.15 -0.04 3.15 3.05 2d39A1 PHE 114 HB3 -0.33 0.04 0.06 -0.04 3.06 2.80 2d39A1 PHE 114 HD2 -0.93 0.02 -0.03 -0.04 7.28 6.30 2d39A1 PHE 114 HE2 -0.23 -0.02 -0.05 -0.04 7.38 7.05 2d39A1 PHE 114 HZ -0.12 -0.03 -0.04 -0.04 7.32 7.08 2d39A1 PRO 115 HA 0.06 -0.03 0.44 -0.51 4.44 4.40 2d39A1 PRO 115 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 2d39A1 PRO 115 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 2d39A1 PRO 115 HG2 -0.03 0.07 0.01 -0.04 2.03 2.04 2d39A1 PRO 115 HG3 -0.00 0.06 -0.09 -0.04 2.03 1.96 2d39A1 PRO 115 HD2 0.30 0.14 0.12 -0.04 3.68 4.20 2d39A1 PRO 115 HD3 0.05 0.35 -0.62 -0.04 3.65 3.40 2d39A1 ARG 116 H 0.04 0.04 0.26 -0.55 8.46 8.25 2d39A1 ARG 116 HA 0.09 0.39 0.89 -0.75 4.34 4.96 2d39A1 ARG 116 HB2 0.01 -0.10 0.07 -0.04 1.90 1.85 2d39A1 ARG 116 HB3 0.02 0.05 0.14 -0.04 1.80 1.97 2d39A1 ARG 116 HG2 0.05 -0.06 0.09 -0.04 1.67 1.71 2d39A1 ARG 116 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 2d39A1 ARG 116 HD2 0.14 0.02 -0.54 -0.04 3.22 2.81 2d39A1 ARG 116 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 2d39A1 ASN 117 H 0.00 0.10 0.13 -0.55 8.53 8.22 2d39A1 ASN 117 HA -0.02 0.20 0.41 -0.75 4.76 4.59 2d39A1 ASN 117 HB2 -0.04 -0.03 0.20 -0.04 2.88 2.96 2d39A1 ASN 117 HB3 -0.02 0.30 -0.01 -0.04 2.79 3.01 2d39A1 ASN 117 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 2d39A1 ASN 117 HD22 -0.03 0.16 -0.10 -0.04 7.74 7.73 2d39A1 CYS 118 H -0.04 0.28 0.07 -0.55 8.50 8.26 2d39A1 CYS 118 HA -0.08 0.10 0.37 -0.75 4.58 4.22 2d39A1 CYS 118 HB2 -0.04 0.16 -0.42 -0.04 2.97 2.63 2d39A1 CYS 118 HB3 -0.04 -0.06 -0.20 -0.04 2.97 2.63 2d39A1 LYS 119 H -0.08 0.10 -0.20 -0.55 8.42 7.69 2d39A1 LYS 119 HA -0.10 0.13 0.52 -0.75 4.32 4.11 2d39A1 LYS 119 HB2 -0.17 0.18 0.19 -0.04 1.87 2.03 2d39A1 LYS 119 HB3 -0.09 -0.09 0.09 -0.04 1.79 1.65 2d39A1 LYS 119 HG2 -0.11 0.05 0.00 -0.04 1.46 1.35 2d39A1 LYS 119 HG3 -0.07 -0.04 -0.21 -0.04 1.46 1.09 2d39A1 LYS 119 HD2 -0.10 -0.08 0.11 -0.04 1.69 1.58 2d39A1 LYS 119 HD3 -0.17 0.13 0.03 -0.04 1.68 1.63 2d39A1 LYS 119 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 2d39A1 LYS 119 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 2d39A1 ASP 120 H -0.05 0.10 -0.24 -0.55 8.40 7.66 2d39A1 ASP 120 HA -0.02 0.11 0.41 -0.75 4.63 4.37 2d39A1 ASP 120 HB2 -0.02 0.05 0.18 -0.04 2.71 2.88 2d39A1 ASP 120 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 2d39A1 LEU 121 H -0.08 0.18 -0.29 -0.55 8.37 7.63 2d39A1 LEU 121 HA -0.10 0.10 0.42 -0.75 4.35 4.02 2d39A1 LEU 121 HB2 -0.20 0.07 0.12 -0.04 1.64 1.59 2d39A1 LEU 121 HB3 -0.57 0.01 -0.04 -0.04 1.64 1.00 2d39A1 LEU 121 HG -0.17 -0.03 -0.03 -0.04 1.64 1.37 2d39A1 LEU 121 HD13 -0.25 -0.00 -0.17 -0.04 0.93 0.46 2d39A1 LEU 121 HD23 -0.61 0.03 -0.03 -0.04 0.89 0.24 2d39A1 LEU 122 H -0.04 0.50 -0.11 -0.55 8.37 8.18 2d39A1 LEU 122 HA 0.08 0.20 0.37 -0.75 4.35 4.24 2d39A1 LEU 122 HB2 -0.00 -0.08 0.12 -0.04 1.64 1.63 2d39A1 LEU 122 HB3 -0.03 0.09 0.15 -0.04 1.64 1.81 2d39A1 LEU 122 HG 0.01 -0.04 -0.28 -0.04 1.64 1.29 2d39A1 LEU 122 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 2d39A1 LEU 122 HD23 -0.03 -0.04 -0.10 -0.04 0.89 0.69 2d39A1 ASP 123 H -0.00 0.42 -0.28 -0.55 8.40 7.99 2d39A1 ASP 123 HA 0.01 0.03 0.41 -0.75 4.63 4.32 2d39A1 ASP 123 HB2 -0.00 0.11 0.09 -0.04 2.71 2.86 2d39A1 ASP 123 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.65 2d39A1 ARG 124 H 0.08 0.33 -0.62 -0.55 8.46 7.69 2d39A1 ARG 124 HA 0.04 0.10 0.71 -0.75 4.34 4.44 2d39A1 ARG 124 HB2 0.18 0.09 0.20 -0.04 1.90 2.32 2d39A1 ARG 124 HB3 0.16 -0.07 0.20 -0.04 1.80 2.04 2d39A1 ARG 124 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 2d39A1 ARG 124 HG3 0.05 -0.04 -0.01 -0.04 1.67 1.63 2d39A1 ARG 124 HD2 0.03 -0.02 0.05 -0.04 3.22 3.23 2d39A1 ARG 124 HD3 0.02 0.05 0.00 -0.04 3.22 3.25 2d39A1 GLY 125 H 0.06 0.43 -0.47 -0.55 8.43 7.91 2d39A1 GLY 125 HA2 0.03 -0.01 0.26 -0.51 4.01 3.77 2d39A1 GLY 125 HA3 -0.05 0.14 0.73 -0.51 4.01 4.31 2d39A1 TYR 126 H 0.25 0.39 -0.20 -0.55 8.29 8.18 2d39A1 TYR 126 HA 0.01 0.00 0.62 -0.75 4.56 4.43 2d39A1 TYR 126 HB2 -0.13 -0.02 -0.19 -0.04 3.06 2.68 2d39A1 TYR 126 HB3 -0.13 0.02 -0.06 -0.04 2.98 2.77 2d39A1 TYR 126 HD2 -0.07 0.14 -0.07 -0.04 7.15 7.10 2d39A1 TYR 126 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2d39A1 PHE 127 H 0.18 0.23 0.23 -0.55 8.34 8.43 2d39A1 PHE 127 HA 0.03 0.22 0.71 -0.75 4.62 4.84 2d39A1 PHE 127 HB2 0.01 -0.04 0.04 -0.04 3.15 3.12 2d39A1 PHE 127 HB3 -0.00 0.05 -0.01 -0.04 3.06 3.06 2d39A1 PHE 127 HD2 -0.02 0.23 0.07 -0.04 7.28 7.52 2d39A1 PHE 127 HE2 -0.03 -0.01 0.03 -0.04 7.38 7.33 2d39A1 PHE 127 HZ -0.01 -0.03 0.02 -0.04 7.32 7.26 2d39A1 LEU 128 H -0.56 0.07 -0.04 -0.55 8.37 7.29 2d39A1 LEU 128 HA -0.10 0.12 0.81 -0.75 4.35 4.43 2d39A1 LEU 128 HB2 -0.28 0.01 0.02 -0.04 1.64 1.35 2d39A1 LEU 128 HB3 -0.14 0.07 0.03 -0.04 1.64 1.56 2d39A1 LEU 128 HG -1.30 -0.04 -0.02 -0.04 1.64 0.24 2d39A1 LEU 128 HD13 -0.14 0.00 -0.00 -0.04 0.93 0.75 2d39A1 LEU 128 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2d39A1 SER 129 H -0.03 0.05 0.16 -0.55 8.46 8.10 2d39A1 SER 129 HA -0.01 0.17 0.54 -0.75 4.49 4.43 2d39A1 SER 129 HB2 -0.03 0.00 0.14 -0.04 3.95 4.02 2d39A1 SER 129 HB3 -0.06 0.13 0.19 -0.04 3.93 4.16 2d39A1 GLY 130 H -0.12 0.44 0.40 -0.55 8.43 8.61 2d39A1 GLY 130 HA2 -0.10 0.00 0.33 -0.51 4.01 3.74 2d39A1 GLY 130 HA3 -0.09 0.15 0.48 -0.51 4.01 4.04 2d39A1 TRP 131 H 0.11 0.13 0.16 -0.55 7.97 7.82 2d39A1 TRP 131 HA -0.18 0.34 0.86 -0.75 4.62 4.90 2d39A1 TRP 131 HB2 -0.18 -0.03 0.07 -0.04 3.23 3.05 2d39A1 TRP 131 HB3 -0.17 0.02 -0.10 -0.04 3.23 2.94 2d39A1 TRP 131 HD1 -0.11 -0.02 0.02 -0.04 7.22 7.07 2d39A1 TRP 131 HE1 -0.07 0.32 0.06 -0.04 10.20 10.47 2d39A1 TRP 131 HE3 -0.20 0.03 -0.60 -0.04 7.59 6.79 2d39A1 TRP 131 HZ2 -0.48 0.12 -0.06 -0.04 7.44 6.97 2d39A1 TRP 131 HZ3 -0.39 0.21 -0.06 -0.04 7.13 6.85 2d39A1 TRP 131 HH2 -1.78 0.01 -0.17 -0.04 7.19 5.21 2d39A1 HIS 132 H 0.04 0.64 0.42 -0.55 8.41 8.96 2d39A1 HIS 132 HA -0.00 0.12 0.70 -0.75 4.63 4.69 2d39A1 HIS 132 HB2 -0.14 -0.05 -0.09 -0.04 3.26 2.94 2d39A1 HIS 132 HB3 -0.17 0.08 0.00 -0.04 3.20 3.06 2d39A1 HIS 132 HD2 -0.13 -0.03 0.05 -0.04 6.97 6.82 2d39A1 HIS 132 HE1 0.02 0.07 -0.18 -0.04 7.75 7.61 2d39A1 THR 133 H 0.07 0.18 0.13 -0.55 8.28 8.11 2d39A1 THR 133 HA -0.05 0.16 0.70 -0.75 4.39 4.45 2d39A1 THR 133 HB -0.00 0.03 0.11 -0.04 4.32 4.42 2d39A1 THR 133 HG23 -0.35 0.00 -0.19 -0.04 1.22 0.64 2d39A1 ILE 134 H -0.13 0.63 0.33 -0.55 8.25 8.53 2d39A1 ILE 134 HA 0.03 0.24 0.78 -0.75 4.18 4.47 2d39A1 ILE 134 HB 0.01 0.03 -0.45 -0.04 1.89 1.44 2d39A1 ILE 134 HG12 -0.05 0.11 0.01 -0.04 1.49 1.52 2d39A1 ILE 134 HG13 -0.06 -0.01 -0.30 -0.04 1.21 0.80 2d39A1 ILE 134 HG23 -0.02 -0.05 -0.43 -0.04 0.93 0.38 2d39A1 ILE 134 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 2d39A1 TYR 135 H 0.23 0.93 0.25 -0.55 8.29 9.15 2d39A1 TYR 135 HA 0.01 0.19 0.86 -0.75 4.56 4.87 2d39A1 TYR 135 HB2 0.05 0.05 -0.00 -0.04 3.06 3.11 2d39A1 TYR 135 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.78 2d39A1 TYR 135 HD2 0.06 0.23 -0.13 -0.04 7.15 7.27 2d39A1 TYR 135 HE2 0.12 0.04 -0.04 -0.04 6.85 6.93 2d39A1 LEU 136 H 0.00 0.58 0.05 -0.55 8.37 8.46 2d39A1 LEU 136 HA 0.00 0.18 0.39 -0.75 4.35 4.17 2d39A1 LEU 136 HB2 0.00 -0.16 0.05 -0.04 1.64 1.49 2d39A1 LEU 136 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.69 2d39A1 LEU 136 HG -0.03 0.13 -0.03 -0.04 1.64 1.66 2d39A1 LEU 136 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 2d39A1 LEU 136 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2d39A1 PRO 137 HA -0.01 0.11 0.45 -0.51 4.44 4.49 2d39A1 PRO 137 HB2 -0.02 -0.05 0.11 -0.04 2.28 2.27 2d39A1 PRO 137 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2d39A1 PRO 137 HG2 -0.06 0.09 0.17 -0.04 2.03 2.19 2d39A1 PRO 137 HG3 -0.03 0.04 0.15 -0.04 2.03 2.15 2d39A1 PRO 137 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2d39A1 PRO 137 HD3 -0.03 0.22 0.22 -0.04 3.65 4.02 2d39A1 ASP 138 H -0.00 0.07 -0.27 -0.55 8.40 7.66 2d39A1 ASP 138 HA -0.01 0.18 0.63 -0.75 4.63 4.68 2d39A1 ASP 138 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 2d39A1 ASP 138 HB3 0.01 -0.01 0.05 -0.04 2.70 2.70 2d39A1 CYS 139 H 0.01 0.70 -0.66 -0.55 8.50 8.00 2d39A1 CYS 139 HA 0.08 0.14 0.12 -0.75 4.58 4.17 2d39A1 CYS 139 HB2 -0.04 0.17 -0.15 -0.04 2.97 2.91 2d39A1 CYS 139 HB3 -0.07 -0.05 0.11 -0.04 2.97 2.92 2d39A1 ARG 140 H 0.02 -0.10 -0.59 -0.55 8.46 7.24 2d39A1 ARG 140 HA 0.03 0.12 0.44 -0.75 4.34 4.18 2d39A1 ARG 140 HB2 0.01 -0.00 0.01 -0.04 1.90 1.88 2d39A1 ARG 140 HB3 0.00 -0.13 0.03 -0.04 1.80 1.66 2d39A1 ARG 140 HG2 -0.02 0.08 -0.27 -0.04 1.67 1.42 2d39A1 ARG 140 HG3 -0.00 0.07 0.02 -0.04 1.67 1.72 2d39A1 ARG 140 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2d39A1 ARG 140 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 2d39A1 PRO 141 HA -0.49 0.28 0.67 -0.51 4.44 4.39 2d39A1 PRO 141 HB2 -0.20 -0.05 -0.03 -0.04 2.28 1.96 2d39A1 PRO 141 HB3 -0.29 0.06 0.06 -0.04 2.02 1.81 2d39A1 PRO 141 HG2 -0.03 -0.03 0.13 -0.04 2.03 2.06 2d39A1 PRO 141 HG3 0.04 0.01 0.09 -0.04 2.03 2.12 2d39A1 PRO 141 HD2 0.02 -0.01 0.27 -0.04 3.68 3.91 2d39A1 PRO 141 HD3 0.10 0.28 0.26 -0.04 3.65 4.25 2d39A1 LEU 142 H -0.24 0.65 0.32 -0.55 8.37 8.56 2d39A1 LEU 142 HA -0.06 0.10 0.79 -0.75 4.35 4.42 2d39A1 LEU 142 HB2 -0.05 0.03 -0.19 -0.04 1.64 1.39 2d39A1 LEU 142 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.54 2d39A1 LEU 142 HG -0.00 0.04 -0.43 -0.04 1.64 1.21 2d39A1 LEU 142 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.91 2d39A1 LEU 142 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2d39A1 THR 143 H -0.02 0.16 0.10 -0.55 8.28 7.96 2d39A1 THR 143 HA 0.04 0.22 0.66 -0.75 4.39 4.56 2d39A1 THR 143 HB -0.02 -0.02 0.11 -0.04 4.32 4.36 2d39A1 THR 143 HG23 0.16 -0.01 -0.23 -0.04 1.22 1.10 2d39A1 VAL 144 H 0.08 0.75 0.42 -0.55 8.24 8.94 2d39A1 VAL 144 HA 0.11 0.21 0.97 -0.75 4.13 4.67 2d39A1 VAL 144 HB -0.10 0.00 0.03 -0.04 2.12 2.01 2d39A1 VAL 144 HG13 -0.00 0.04 -0.31 -0.04 0.97 0.66 2d39A1 VAL 144 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.66 2d39A1 LEU 145 H -0.81 0.27 0.16 -0.55 8.37 7.45 2d39A1 LEU 145 HA -1.39 0.12 0.59 -0.75 4.35 2.92 2d39A1 LEU 145 HB2 -2.53 0.04 0.01 -0.04 1.64 -0.88 2d39A1 LEU 145 HB3 -0.64 0.04 0.18 -0.04 1.64 1.17 2d39A1 LEU 145 HG -0.34 -0.08 -0.38 -0.04 1.64 0.80 2d39A1 LEU 145 HD13 -0.68 0.03 -0.14 -0.04 0.93 0.09 2d39A1 LEU 145 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2d39A1 CYS 146 H -0.32 0.79 0.34 -0.55 8.50 8.77 2d39A1 CYS 146 HA -0.08 0.25 0.97 -0.75 4.58 4.97 2d39A1 CYS 146 HB2 0.05 0.12 0.20 -0.04 2.97 3.30 2d39A1 CYS 146 HB3 -0.01 -0.02 -0.12 -0.04 2.97 2.78 2d39A1 ASP 147 H 0.04 0.84 0.26 -0.55 8.40 8.99 2d39A1 ASP 147 HA -0.01 0.07 0.78 -0.75 4.63 4.71 2d39A1 ASP 147 HB2 -0.03 0.06 0.01 -0.04 2.71 2.71 2d39A1 ASP 147 HB3 0.17 0.02 0.16 -0.04 2.70 3.00 2d39A1 MET 148 H 0.02 0.21 0.04 -0.55 8.47 8.20 2d39A1 MET 148 HA 0.06 -0.12 0.77 -0.75 4.52 4.49 2d39A1 MET 148 HB2 0.04 0.00 -0.52 -0.04 2.15 1.63 2d39A1 MET 148 HB3 0.07 0.18 -0.01 -0.04 2.03 2.22 2d39A1 MET 148 HG2 0.03 -0.04 -0.39 -0.04 2.63 2.19 2d39A1 MET 148 HG3 0.06 0.20 -0.42 -0.04 2.56 2.36 2d39A1 MET 148 HE3 -0.04 0.03 -0.11 -0.04 2.10 1.94 2d39A1 ASP 149 H 0.05 -0.12 -0.13 -0.55 8.40 7.65 2d39A1 ASP 149 HA 0.05 0.32 0.80 -0.75 4.63 5.05 2d39A1 ASP 149 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 2d39A1 ASP 149 HB3 0.01 -0.10 0.11 -0.04 2.70 2.67 2d39A1 THR 150 H 0.02 -0.02 -0.04 -0.55 8.28 7.69 2d39A1 THR 150 HA -0.04 0.05 0.31 -0.75 4.39 3.96 2d39A1 THR 150 HB -0.21 0.03 -0.04 -0.04 4.32 4.06 2d39A1 THR 150 HG23 -0.27 0.02 -0.14 -0.04 1.22 0.79 2d39A1 ASP 151 H -0.06 0.11 0.13 -0.55 8.40 8.03 2d39A1 ASP 151 HA -0.01 0.02 0.33 -0.75 4.63 4.22 2d39A1 ASP 151 HB2 -0.21 -0.06 -0.02 -0.04 2.71 2.37 2d39A1 ASP 151 HB3 0.08 0.05 -0.27 -0.04 2.70 2.52 2d39A1 GLY 152 H 0.06 0.13 -0.21 -0.55 8.43 7.86 2d39A1 GLY 152 HA2 0.02 -0.05 0.27 -0.51 4.01 3.75 2d39A1 GLY 152 HA3 0.03 0.16 0.58 -0.51 4.01 4.27 2d39A1 GLY 153 H 0.27 0.59 -0.74 -0.55 8.43 8.01 2d39A1 GLY 153 HA2 0.24 -0.08 -0.02 -0.51 4.01 3.64 2d39A1 GLY 153 HA3 0.07 0.19 0.22 -0.51 4.01 3.97 2d39A1 GLY 154 H 0.02 0.13 0.15 -0.55 8.43 8.19 2d39A1 GLY 154 HA2 -0.08 0.03 -0.05 -0.51 4.01 3.41 2d39A1 GLY 154 HA3 -0.19 0.13 0.44 -0.51 4.01 3.88 2d39A1 TRP 155 H 0.20 0.38 -0.06 -0.55 7.97 7.94 2d39A1 TRP 155 HA -0.03 0.35 0.70 -0.75 4.62 4.88 2d39A1 TRP 155 HB2 -0.07 -0.15 0.00 -0.04 3.23 2.97 2d39A1 TRP 155 HB3 -0.06 -0.04 -0.18 -0.04 3.23 2.90 2d39A1 TRP 155 HD1 -0.07 -0.06 -0.19 -0.04 7.22 6.86 2d39A1 TRP 155 HE1 -0.08 0.25 -0.15 -0.04 10.20 10.17 2d39A1 TRP 155 HE3 -0.03 -0.09 -0.56 -0.04 7.59 6.87 2d39A1 TRP 155 HZ2 -0.08 0.03 -0.10 -0.04 7.44 7.25 2d39A1 TRP 155 HZ3 -0.01 0.11 -0.35 -0.04 7.13 6.85 2d39A1 TRP 155 HH2 -0.03 -0.03 -0.21 -0.04 7.19 6.88 2d39A1 THR 156 H 0.18 0.88 0.43 -0.55 8.28 9.21 2d39A1 THR 156 HA 0.00 0.17 0.84 -0.75 4.39 4.65 2d39A1 THR 156 HB 0.10 -0.01 0.21 -0.04 4.32 4.58 2d39A1 THR 156 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 2d39A1 VAL 157 H -0.06 0.79 0.33 -0.55 8.24 8.74 2d39A1 VAL 157 HA -0.08 0.09 0.77 -0.75 4.13 4.16 2d39A1 VAL 157 HB -0.03 -0.02 0.14 -0.04 2.12 2.18 2d39A1 VAL 157 HG13 -0.12 -0.03 -0.09 -0.04 0.97 0.68 2d39A1 VAL 157 HG23 -0.09 0.01 -0.12 -0.04 0.95 0.71 2d39A1 PHE 158 H -0.39 0.59 0.46 -0.55 8.34 8.45 2d39A1 PHE 158 HA 0.06 0.22 1.03 -0.75 4.62 5.18 2d39A1 PHE 158 HB2 -0.37 -0.11 0.12 -0.04 3.15 2.75 2d39A1 PHE 158 HB3 -0.11 0.07 -0.07 -0.04 3.06 2.91 2d39A1 PHE 158 HD2 -0.46 -0.01 -0.14 -0.04 7.28 6.62 2d39A1 PHE 158 HE2 0.01 0.01 -0.20 -0.04 7.38 7.16 2d39A1 PHE 158 HZ -0.26 -0.01 -0.13 -0.04 7.32 6.88 2d39A1 GLN 159 H -0.51 0.35 0.27 -0.55 8.47 8.03 2d39A1 GLN 159 HA -0.29 0.33 0.81 -0.75 4.36 4.46 2d39A1 GLN 159 HB2 0.06 0.01 -0.07 -0.04 2.15 2.11 2d39A1 GLN 159 HB3 -0.18 -0.15 0.09 -0.04 2.02 1.74 2d39A1 GLN 159 HG2 0.43 0.16 0.17 -0.04 2.40 3.12 2d39A1 GLN 159 HG3 0.94 -0.03 -0.00 -0.04 2.39 3.26 2d39A1 GLN 159 HE21 0.05 0.07 -0.16 -0.04 6.97 6.89 2d39A1 GLN 159 HE22 0.28 -0.01 -0.26 -0.04 7.69 7.66 2d39A1 ARG 160 H -0.41 0.53 0.33 -0.55 8.46 8.35 2d39A1 ARG 160 HA -0.23 0.40 0.92 -0.75 4.34 4.67 2d39A1 ARG 160 HB2 -0.36 -0.01 -0.05 -0.04 1.90 1.43 2d39A1 ARG 160 HB3 -0.48 -0.01 0.16 -0.04 1.80 1.43 2d39A1 ARG 160 HG2 -0.04 -0.10 -0.29 -0.04 1.67 1.20 2d39A1 ARG 160 HG3 -0.09 0.07 0.12 -0.04 1.67 1.73 2d39A1 ARG 160 HD2 0.10 -0.07 -0.05 -0.04 3.22 3.17 2d39A1 ARG 160 HD3 0.21 0.27 -0.06 -0.04 3.22 3.60 2d39A1 ARG 161 H -0.11 0.65 0.44 -0.55 8.46 8.89 2d39A1 ARG 161 HA -0.08 0.04 0.95 -0.75 4.34 4.49 2d39A1 ARG 161 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.88 2d39A1 ARG 161 HB3 0.05 -0.05 0.11 -0.04 1.80 1.88 2d39A1 ARG 161 HG2 -0.18 -0.10 -0.16 -0.04 1.67 1.19 2d39A1 ARG 161 HG3 -0.16 0.26 0.05 -0.04 1.67 1.78 2d39A1 ARG 161 HD2 -0.59 0.01 0.07 -0.04 3.22 2.67 2d39A1 ARG 161 HD3 -1.50 0.03 -0.01 -0.04 3.22 1.70 2d39A1 MET 162 H -0.13 -0.29 0.31 -0.55 8.47 7.82 2d39A1 MET 162 HA -0.01 0.28 0.78 -0.75 4.52 4.82 2d39A1 MET 162 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 2d39A1 MET 162 HB3 -0.02 0.12 -0.20 -0.04 2.03 1.89 2d39A1 MET 162 HG2 -0.01 -0.16 -0.15 -0.04 2.63 2.28 2d39A1 MET 162 HG3 -0.04 0.01 -0.17 -0.04 2.56 2.32 2d39A1 MET 162 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 2d39A1 ASP 163 H -0.35 -0.34 0.34 -0.55 8.40 7.51 2d39A1 ASP 163 HA -0.34 0.27 0.70 -0.75 4.63 4.50 2d39A1 ASP 163 HB2 -0.08 0.06 0.17 -0.04 2.71 2.82 2d39A1 ASP 163 HB3 -0.07 0.16 -0.18 -0.04 2.70 2.57 2d39A1 GLY 164 H -0.78 -0.14 0.27 -0.55 8.43 7.23 2d39A1 GLY 164 HA2 -0.22 0.05 0.42 -0.51 4.01 3.75 2d39A1 GLY 164 HA3 -0.33 0.23 0.46 -0.51 4.01 3.86 2d39A1 SER 165 H -0.10 -0.08 -0.21 -0.55 8.46 7.52 2d39A1 SER 165 HA 0.02 0.19 0.47 -0.75 4.49 4.42 2d39A1 SER 165 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 2d39A1 SER 165 HB3 -0.01 0.07 0.02 -0.04 3.93 3.98 2d39A1 VAL 166 H 0.13 -0.04 -0.18 -0.55 8.24 7.60 2d39A1 VAL 166 HA 0.14 0.21 0.94 -0.75 4.13 4.67 2d39A1 VAL 166 HB 0.48 -0.07 0.01 -0.04 2.12 2.50 2d39A1 VAL 166 HG13 0.23 0.03 -0.27 -0.04 0.97 0.93 2d39A1 VAL 166 HG23 0.18 0.03 -0.06 -0.04 0.95 1.05 2d39A1 ASP 167 H 0.09 0.16 0.10 -0.55 8.40 8.20 2d39A1 ASP 167 HA 0.20 0.08 0.52 -0.75 4.63 4.68 2d39A1 ASP 167 HB2 0.06 0.07 0.08 -0.04 2.71 2.89 2d39A1 ASP 167 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 2d39A1 PHE 168 H 0.40 0.20 0.17 -0.55 8.34 8.57 2d39A1 PHE 168 HA 0.08 0.17 0.85 -0.75 4.62 4.97 2d39A1 PHE 168 HB2 0.23 0.10 0.05 -0.04 3.15 3.50 2d39A1 PHE 168 HB3 0.33 0.11 0.17 -0.04 3.06 3.63 2d39A1 PHE 168 HD2 0.32 0.07 -0.16 -0.04 7.28 7.46 2d39A1 PHE 168 HE2 0.27 -0.07 -0.10 -0.04 7.38 7.43 2d39A1 PHE 168 HZ 0.08 0.03 -0.11 -0.04 7.32 7.28 2d39A1 TYR 169 H 0.27 0.05 -0.11 -0.55 8.29 7.94 2d39A1 TYR 169 HA 0.16 0.11 0.45 -0.75 4.56 4.53 2d39A1 TYR 169 HB2 0.10 0.09 0.05 -0.04 3.06 3.26 2d39A1 TYR 169 HB3 0.05 -0.02 0.16 -0.04 2.98 3.13 2d39A1 TYR 169 HD2 0.06 0.03 -0.14 -0.04 7.15 7.06 2d39A1 TYR 169 HE2 0.03 0.08 -0.05 -0.04 6.85 6.87 2d39A1 ARG 170 H 0.17 0.51 -0.07 -0.55 8.46 8.51 2d39A1 ARG 170 HA -0.19 0.20 0.83 -0.75 4.34 4.43 2d39A1 ARG 170 HB2 -0.51 0.03 -0.10 -0.04 1.90 1.28 2d39A1 ARG 170 HB3 -0.37 -0.12 0.03 -0.04 1.80 1.30 2d39A1 ARG 170 HG2 -0.39 -0.04 -0.65 -0.04 1.67 0.55 2d39A1 ARG 170 HG3 -1.05 0.08 -0.29 -0.04 1.67 0.37 2d39A1 ARG 170 HD2 -1.55 -0.03 -0.11 -0.04 3.22 1.48 2d39A1 ARG 170 HD3 -0.53 -0.05 -0.08 -0.04 3.22 2.52 2d39A1 ASP 171 H -0.06 0.15 0.11 -0.55 8.40 8.04 2d39A1 ASP 171 HA 0.07 0.06 0.52 -0.75 4.63 4.52 2d39A1 ASP 171 HB2 0.12 -0.10 0.17 -0.04 2.71 2.86 2d39A1 ASP 171 HB3 0.00 0.14 0.08 -0.04 2.70 2.88 2d39A1 TRP 172 H 0.34 0.16 0.10 -0.55 7.97 8.03 2d39A1 TRP 172 HA 0.21 0.12 0.32 -0.75 4.62 4.52 2d39A1 TRP 172 HB2 0.09 -0.00 0.06 -0.04 3.23 3.33 2d39A1 TRP 172 HB3 0.09 -0.00 0.08 -0.04 3.23 3.35 2d39A1 TRP 172 HD1 0.13 -0.01 -0.22 -0.04 7.22 7.08 2d39A1 TRP 172 HE1 0.14 0.01 -0.07 -0.04 10.20 10.24 2d39A1 TRP 172 HE3 0.16 -0.15 -0.05 -0.04 7.59 7.50 2d39A1 TRP 172 HZ2 -0.07 -0.00 -0.02 -0.04 7.44 7.30 2d39A1 TRP 172 HZ3 0.25 0.31 -0.23 -0.04 7.13 7.42 2d39A1 TRP 172 HH2 0.25 0.09 -0.05 -0.04 7.19 7.45 2d39A1 ALA 173 H 0.29 0.09 -0.12 -0.55 8.40 8.12 2d39A1 ALA 173 HA 0.20 0.10 0.37 -0.75 4.34 4.26 2d39A1 ALA 173 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 2d39A1 ALA 174 H 0.08 0.03 -0.36 -0.55 8.40 7.60 2d39A1 ALA 174 HA 0.05 0.16 0.42 -0.75 4.34 4.22 2d39A1 ALA 174 HB3 -0.17 0.03 -0.00 -0.04 1.41 1.22 2d39A1 TYR 175 H 0.17 0.47 -0.14 -0.55 8.29 8.24 2d39A1 TYR 175 HA 0.18 0.06 0.41 -0.75 4.56 4.46 2d39A1 TYR 175 HB2 -0.11 0.06 0.04 -0.04 3.06 3.00 2d39A1 TYR 175 HB3 -0.34 -0.02 -0.07 -0.04 2.98 2.51 2d39A1 TYR 175 HD2 -0.90 0.04 -0.10 -0.04 7.15 6.16 2d39A1 TYR 175 HE2 -0.51 -0.03 0.11 -0.04 6.85 6.38 2d39A1 LYS 176 H -0.05 0.46 -0.31 -0.55 8.42 7.97 2d39A1 LYS 176 HA -0.29 -0.09 0.47 -0.75 4.32 3.66 2d39A1 LYS 176 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.74 2d39A1 LYS 176 HB3 0.04 0.16 0.19 -0.04 1.79 2.14 2d39A1 LYS 176 HG2 0.10 0.07 -0.26 -0.04 1.46 1.34 2d39A1 LYS 176 HG3 0.22 -0.11 0.02 -0.04 1.46 1.55 2d39A1 LYS 176 HD2 0.33 -0.04 -0.03 -0.04 1.69 1.91 2d39A1 LYS 176 HD3 0.20 0.00 -0.01 -0.04 1.68 1.84 2d39A1 LYS 176 HE2 0.17 0.00 -0.02 -0.04 2.99 3.10 2d39A1 LYS 176 HE3 0.13 0.05 -0.03 -0.04 2.99 3.10 2d39A1 GLN 177 H 0.07 0.42 -0.10 -0.55 8.47 8.31 2d39A1 GLN 177 HA 0.05 0.03 0.64 -0.75 4.36 4.32 2d39A1 GLN 177 HB2 0.06 -0.10 0.12 -0.04 2.15 2.19 2d39A1 GLN 177 HB3 0.08 0.08 0.20 -0.04 2.02 2.33 2d39A1 GLN 177 HG2 0.05 0.17 -0.16 -0.04 2.40 2.42 2d39A1 GLN 177 HG3 0.04 -0.06 0.09 -0.04 2.39 2.41 2d39A1 GLN 177 HE21 0.03 -0.04 0.01 -0.04 6.97 6.92 2d39A1 GLN 177 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2d39A1 GLY 178 H 0.17 0.47 -0.04 -0.55 8.43 8.49 2d39A1 GLY 178 HA2 0.17 -0.12 0.23 -0.51 4.01 3.79 2d39A1 GLY 178 HA3 0.04 0.31 0.52 -0.51 4.01 4.37 2d39A1 PHE 179 H -0.31 0.51 0.36 -0.55 8.34 8.34 2d39A1 PHE 179 HA -0.02 0.14 0.58 -0.75 4.62 4.57 2d39A1 PHE 179 HB2 -0.10 -0.06 0.09 -0.04 3.15 3.04 2d39A1 PHE 179 HB3 -0.10 0.13 -0.17 -0.04 3.06 2.88 2d39A1 PHE 179 HD2 -0.29 0.08 -0.41 -0.04 7.28 6.62 2d39A1 PHE 179 HE2 -1.87 -0.02 -0.16 -0.04 7.38 5.29 2d39A1 PHE 179 HZ -1.07 0.05 0.03 -0.04 7.32 6.29 2d39A1 GLY 180 H 0.17 0.16 0.19 -0.55 8.43 8.41 2d39A1 GLY 180 HA2 0.19 -0.03 0.34 -0.51 4.01 4.00 2d39A1 GLY 180 HA3 0.18 0.24 1.15 -0.51 4.01 5.08 2d39A1 SER 181 H 0.20 0.79 0.24 -0.55 8.46 9.14 2d39A1 SER 181 HA -0.08 0.21 0.93 -0.75 4.49 4.79 2d39A1 SER 181 HB2 0.02 0.10 -0.10 -0.04 3.95 3.92 2d39A1 SER 181 HB3 0.07 -0.02 0.02 -0.04 3.93 3.96 2d39A1 GLN 182 H -0.37 0.21 0.08 -0.55 8.47 7.84 2d39A1 GLN 182 HA -0.57 0.15 0.34 -0.75 4.36 3.52 2d39A1 GLN 182 HB2 -0.77 -0.01 0.02 -0.04 2.15 1.35 2d39A1 GLN 182 HB3 -2.21 0.02 0.00 -0.04 2.02 -0.21 2d39A1 GLN 182 HG2 -2.70 0.05 -0.09 -0.04 2.40 -0.38 2d39A1 GLN 182 HG3 -0.88 -0.03 -0.01 -0.04 2.39 1.42 2d39A1 GLN 182 HE21 -0.39 -0.01 -0.06 -0.04 6.97 6.48 2d39A1 GLN 182 HE22 -0.60 0.06 -0.06 -0.04 7.69 7.05 2d39A1 LEU 183 H -0.09 -0.02 -0.36 -0.55 8.37 7.35 2d39A1 LEU 183 HA 0.06 0.17 0.53 -0.75 4.35 4.37 2d39A1 LEU 183 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2d39A1 LEU 183 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 2d39A1 LEU 183 HG -0.10 -0.09 -0.04 -0.04 1.64 1.37 2d39A1 LEU 183 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 2d39A1 LEU 183 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.78 2d39A1 GLY 184 H 0.17 0.40 -0.67 -0.55 8.43 7.79 2d39A1 GLY 184 HA2 0.14 0.16 0.53 -0.51 4.01 4.33 2d39A1 GLY 184 HA3 0.12 -0.14 0.29 -0.51 4.01 3.78 2d39A1 GLU 185 H 0.17 0.00 0.14 -0.55 8.60 8.37 2d39A1 GLU 185 HA 0.15 0.30 0.68 -0.75 4.29 4.66 2d39A1 GLU 185 HB2 0.29 -0.10 0.15 -0.04 2.09 2.39 2d39A1 GLU 185 HB3 0.35 0.19 0.24 -0.04 1.99 2.73 2d39A1 GLU 185 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 2d39A1 GLU 185 HG3 0.06 -0.01 0.11 -0.04 2.34 2.46 2d39A1 PHE 186 H 0.01 0.44 0.43 -0.55 8.34 8.67 2d39A1 PHE 186 HA 0.02 0.12 0.68 -0.75 4.62 4.69 2d39A1 PHE 186 HB2 0.03 0.10 -0.09 -0.04 3.15 3.16 2d39A1 PHE 186 HB3 0.12 0.04 -0.40 -0.04 3.06 2.78 2d39A1 PHE 186 HD2 0.17 0.11 -0.47 -0.04 7.28 7.05 2d39A1 PHE 186 HE2 0.08 0.04 -0.20 -0.04 7.38 7.26 2d39A1 PHE 186 HZ -0.17 0.00 -0.20 -0.04 7.32 6.91 2d39A1 TRP 187 H -0.17 0.74 0.33 -0.55 7.97 8.32 2d39A1 TRP 187 HA -0.00 0.22 0.92 -0.75 4.62 5.00 2d39A1 TRP 187 HB2 -0.71 0.04 0.07 -0.04 3.23 2.59 2d39A1 TRP 187 HB3 -1.55 -0.07 0.23 -0.04 3.23 1.79 2d39A1 TRP 187 HD1 -0.21 0.01 0.04 -0.04 7.22 7.02 2d39A1 TRP 187 HE1 -0.15 0.05 -0.01 -0.04 10.20 10.04 2d39A1 TRP 187 HE3 0.36 0.02 0.14 -0.04 7.59 8.07 2d39A1 TRP 187 HZ2 -0.26 0.01 -0.10 -0.04 7.44 7.05 2d39A1 TRP 187 HZ3 0.50 -0.04 -0.04 -0.04 7.13 7.51 2d39A1 TRP 187 HH2 0.48 -0.01 -0.08 -0.04 7.19 7.54 2d39A1 LEU 188 H -0.28 0.72 0.25 -0.55 8.37 8.53 2d39A1 LEU 188 HA 0.05 0.07 0.40 -0.75 4.35 4.12 2d39A1 LEU 188 HB2 0.17 0.02 0.21 -0.04 1.64 1.99 2d39A1 LEU 188 HB3 -0.16 -0.03 0.11 -0.04 1.64 1.53 2d39A1 LEU 188 HG -0.04 -0.02 -0.03 -0.04 1.64 1.50 2d39A1 LEU 188 HD13 0.04 0.01 0.08 -0.04 0.93 1.02 2d39A1 LEU 188 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 2d39A1 GLY 189 H -0.90 -0.03 -0.35 -0.55 8.43 6.61 2d39A1 GLY 189 HA2 0.17 0.12 0.10 -0.51 4.01 3.90 2d39A1 GLY 189 HA3 -0.03 0.37 0.48 -0.51 4.01 4.32 2d39A1 ASN 190 H -0.04 0.71 0.30 -0.55 8.53 8.96 2d39A1 ASN 190 HA -0.25 0.03 0.39 -0.75 4.76 4.18 2d39A1 ASN 190 HB2 -1.25 -0.04 0.07 -0.04 2.88 1.61 2d39A1 ASN 190 HB3 -2.07 0.02 -0.04 -0.04 2.79 0.65 2d39A1 ASN 190 HD21 -1.72 -0.03 -0.16 -0.04 7.03 5.07 2d39A1 ASN 190 HD22 -1.31 -0.04 -0.21 -0.04 7.74 6.14 2d39A1 ASP 191 H -0.08 0.53 0.05 -0.55 8.40 8.35 2d39A1 ASP 191 HA 0.22 -0.01 0.49 -0.75 4.63 4.58 2d39A1 ASP 191 HB2 0.06 0.14 0.12 -0.04 2.71 2.99 2d39A1 ASP 191 HB3 0.10 -0.00 0.02 -0.04 2.70 2.78 2d39A1 ASN 192 H -0.03 0.21 -0.35 -0.55 8.53 7.82 2d39A1 ASN 192 HA -0.01 0.03 0.42 -0.75 4.76 4.44 2d39A1 ASN 192 HB2 -0.08 0.21 -0.07 -0.04 2.88 2.90 2d39A1 ASN 192 HB3 -0.05 -0.04 -0.08 -0.04 2.79 2.58 2d39A1 ASN 192 HD21 -0.01 -0.06 0.11 -0.04 7.03 7.03 2d39A1 ASN 192 HD22 -0.03 0.63 0.23 -0.04 7.74 8.52 2d39A1 ILE 193 H -0.14 0.58 -0.11 -0.55 8.25 8.04 2d39A1 ILE 193 HA -0.17 0.02 0.34 -0.75 4.18 3.61 2d39A1 ILE 193 HB -0.18 0.05 0.06 -0.04 1.89 1.77 2d39A1 ILE 193 HG12 -0.53 -0.04 -0.05 -0.04 1.49 0.83 2d39A1 ILE 193 HG13 -0.35 0.25 -0.05 -0.04 1.21 1.02 2d39A1 ILE 193 HG23 -0.38 -0.01 -0.16 -0.04 0.93 0.33 2d39A1 ILE 193 HD13 -0.76 -0.04 -0.15 -0.04 0.88 -0.10 2d39A1 HIS 194 H 0.06 0.62 -0.20 -0.55 8.41 8.34 2d39A1 HIS 194 HA -0.05 0.17 0.47 -0.75 4.63 4.46 2d39A1 HIS 194 HB2 0.14 0.18 -0.06 -0.04 3.26 3.48 2d39A1 HIS 194 HB3 0.08 0.03 0.16 -0.04 3.20 3.42 2d39A1 HIS 194 HD2 0.05 -0.01 -0.06 -0.04 6.97 6.92 2d39A1 HIS 194 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2d39A1 ALA 195 H -0.01 0.53 -0.17 -0.55 8.40 8.21 2d39A1 ALA 195 HA -0.26 -0.05 0.44 -0.75 4.34 3.71 2d39A1 ALA 195 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 2d39A1 LEU 196 H -0.09 0.53 -0.24 -0.55 8.37 8.03 2d39A1 LEU 196 HA -0.05 0.04 0.48 -0.75 4.35 4.07 2d39A1 LEU 196 HB2 -0.06 0.09 0.11 -0.04 1.64 1.73 2d39A1 LEU 196 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.52 2d39A1 LEU 196 HG -0.04 0.14 -0.03 -0.04 1.64 1.67 2d39A1 LEU 196 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 2d39A1 LEU 196 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2d39A1 THR 197 H -0.14 0.39 -0.26 -0.55 8.28 7.71 2d39A1 THR 197 HA -0.05 0.24 0.99 -0.75 4.39 4.81 2d39A1 THR 197 HB -0.14 0.06 0.29 -0.04 4.32 4.49 2d39A1 THR 197 HG23 -0.00 -0.03 -0.16 -0.04 1.22 0.98 2d39A1 ALA 198 H -0.23 0.31 -0.06 -0.55 8.40 7.86 2d39A1 ALA 198 HA -0.12 -0.01 0.46 -0.75 4.34 3.92 2d39A1 ALA 198 HB3 -0.36 -0.01 0.09 -0.04 1.41 1.09 2d39A1 GLN 199 H -0.09 0.15 -0.17 -0.55 8.47 7.81 2d39A1 GLN 199 HA -0.04 0.03 0.61 -0.75 4.36 4.21 2d39A1 GLN 199 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 2d39A1 GLN 199 HB3 -0.04 0.06 0.02 -0.04 2.02 2.02 2d39A1 GLN 199 HG2 -0.02 0.01 -0.00 -0.04 2.40 2.34 2d39A1 GLN 199 HG3 -0.02 -0.03 -0.03 -0.04 2.39 2.26 2d39A1 GLN 199 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 2d39A1 GLN 199 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 2d39A1 GLY 200 H -0.02 0.03 0.16 -0.55 8.43 8.05 2d39A1 GLY 200 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.80 2d39A1 GLY 200 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.84 2d39A1 SER 201 H -0.01 0.09 0.23 -0.55 8.46 8.22 2d39A1 SER 201 HA -0.00 0.24 0.96 -0.75 4.49 4.94 2d39A1 SER 201 HB2 0.00 0.01 0.01 -0.04 3.95 3.92 2d39A1 SER 201 HB3 -0.00 -0.10 0.18 -0.04 3.93 3.96 2d39A1 SER 202 H 0.04 0.25 0.26 -0.55 8.46 8.46 2d39A1 SER 202 HA 0.02 0.14 1.08 -0.75 4.49 4.98 2d39A1 SER 202 HB2 0.10 0.17 0.14 -0.04 3.95 4.33 2d39A1 SER 202 HB3 0.13 -0.06 -0.02 -0.04 3.93 3.95 2d39A1 GLU 203 H 0.08 0.67 0.31 -0.55 8.60 9.12 2d39A1 GLU 203 HA 0.20 0.11 0.66 -0.75 4.29 4.50 2d39A1 GLU 203 HB2 0.24 0.07 0.08 -0.04 2.09 2.44 2d39A1 GLU 203 HB3 0.12 0.06 0.06 -0.04 1.99 2.18 2d39A1 GLU 203 HG2 -0.03 0.27 0.08 -0.04 2.34 2.61 2d39A1 GLU 203 HG3 0.39 -0.10 -0.15 -0.04 2.34 2.44 2d39A1 LEU 204 H 0.26 0.35 0.14 -0.55 8.37 8.56 2d39A1 LEU 204 HA 0.11 0.35 1.10 -0.75 4.35 5.16 2d39A1 LEU 204 HB2 -0.42 0.02 -0.08 -0.04 1.64 1.13 2d39A1 LEU 204 HB3 0.13 -0.09 0.06 -0.04 1.64 1.70 2d39A1 LEU 204 HG -0.03 -0.03 -0.44 -0.04 1.64 1.11 2d39A1 LEU 204 HD13 -0.56 0.06 -0.01 -0.04 0.93 0.38 2d39A1 LEU 204 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.37 2d39A1 ARG 205 H -0.13 0.72 0.40 -0.55 8.46 8.89 2d39A1 ARG 205 HA -0.16 0.24 1.10 -0.75 4.34 4.77 2d39A1 ARG 205 HB2 -1.32 0.05 -0.16 -0.04 1.90 0.43 2d39A1 ARG 205 HB3 -1.17 -0.05 -0.02 -0.04 1.80 0.52 2d39A1 ARG 205 HG2 -0.51 -0.03 -0.19 -0.04 1.67 0.90 2d39A1 ARG 205 HG3 -0.41 0.02 0.01 -0.04 1.67 1.25 2d39A1 ARG 205 HD2 -0.99 0.08 -0.15 -0.04 3.22 2.12 2d39A1 ARG 205 HD3 -1.54 -0.02 -0.19 -0.04 3.22 1.43 2d39A1 VAL 206 H -0.18 0.67 0.37 -0.55 8.24 8.55 2d39A1 VAL 206 HA -0.35 0.29 1.13 -0.75 4.13 4.44 2d39A1 VAL 206 HB -0.54 -0.08 0.20 -0.04 2.12 1.65 2d39A1 VAL 206 HG13 -1.05 -0.01 -0.15 -0.04 0.97 -0.28 2d39A1 VAL 206 HG23 -0.10 -0.01 -0.15 -0.04 0.95 0.65 2d39A1 ASP 207 H -0.34 0.71 0.35 -0.55 8.40 8.57 2d39A1 ASP 207 HA -0.22 0.19 1.14 -0.75 4.63 4.99 2d39A1 ASP 207 HB2 -0.26 -0.01 0.12 -0.04 2.71 2.52 2d39A1 ASP 207 HB3 -0.18 0.03 -0.03 -0.04 2.70 2.47 2d39A1 LEU 208 H -0.25 0.83 0.47 -0.55 8.37 8.86 2d39A1 LEU 208 HA -0.30 0.38 1.07 -0.75 4.35 4.74 2d39A1 LEU 208 HB2 -0.68 -0.08 -0.03 -0.04 1.64 0.81 2d39A1 LEU 208 HB3 -0.91 0.02 -0.00 -0.04 1.64 0.71 2d39A1 LEU 208 HG -0.75 -0.09 -0.52 -0.04 1.64 0.25 2d39A1 LEU 208 HD13 -1.51 -0.01 -0.18 -0.04 0.93 -0.81 2d39A1 LEU 208 HD23 -0.50 0.02 -0.08 -0.04 0.89 0.29 2d39A1 VAL 209 H -0.11 0.48 0.30 -0.55 8.24 8.36 2d39A1 VAL 209 HA -0.16 0.38 0.93 -0.75 4.13 4.52 2d39A1 VAL 209 HB -0.22 -0.09 0.16 -0.04 2.12 1.92 2d39A1 VAL 209 HG13 -0.25 0.06 -0.19 -0.04 0.97 0.55 2d39A1 VAL 209 HG23 -0.69 0.00 -0.24 -0.04 0.95 -0.02 2d39A1 ASP 210 H 0.07 0.51 0.24 -0.55 8.40 8.68 2d39A1 ASP 210 HA -0.05 0.14 0.79 -0.75 4.63 4.75 2d39A1 ASP 210 HB2 -0.02 0.03 0.27 -0.04 2.71 2.94 2d39A1 ASP 210 HB3 -0.10 0.11 0.17 -0.04 2.70 2.83 2d39A1 PHE 211 H 0.25 0.27 0.13 -0.55 8.34 8.45 2d39A1 PHE 211 HA 0.01 0.15 0.43 -0.75 4.62 4.46 2d39A1 PHE 211 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 2d39A1 PHE 211 HB3 -0.00 0.05 0.16 -0.04 3.06 3.23 2d39A1 PHE 211 HD2 -0.03 0.03 -0.08 -0.04 7.28 7.16 2d39A1 PHE 211 HE2 -0.02 0.11 -0.36 -0.04 7.38 7.06 2d39A1 PHE 211 HZ -0.20 0.03 -0.14 -0.04 7.32 6.97 2d39A1 GLU 212 H 0.06 -0.04 -0.66 -0.55 8.60 7.42 2d39A1 GLU 212 HA 0.07 0.29 0.90 -0.75 4.29 4.79 2d39A1 GLU 212 HB2 0.06 -0.07 0.00 -0.04 2.09 2.04 2d39A1 GLU 212 HB3 0.05 0.04 0.15 -0.04 1.99 2.19 2d39A1 GLU 212 HG2 0.05 0.07 0.02 -0.04 2.34 2.44 2d39A1 GLU 212 HG3 0.08 -0.02 -0.36 -0.04 2.34 2.00 2d39A1 GLY 213 H 0.01 0.39 -0.09 -0.55 8.43 8.19 2d39A1 GLY 213 HA2 0.02 0.05 0.26 -0.51 4.01 3.84 2d39A1 GLY 213 HA3 0.07 0.15 0.49 -0.51 4.01 4.21 2d39A1 ASN 214 H 0.06 -0.06 -0.25 -0.55 8.53 7.73 2d39A1 ASN 214 HA 0.13 0.14 0.63 -0.75 4.76 4.91 2d39A1 ASN 214 HB2 0.08 -0.13 0.10 -0.04 2.88 2.88 2d39A1 ASN 214 HB3 0.08 0.10 -0.03 -0.04 2.79 2.90 2d39A1 ASN 214 HD21 0.05 0.07 -0.04 -0.04 7.03 7.07 2d39A1 ASN 214 HD22 0.06 -0.08 -0.02 -0.04 7.74 7.66 2d39A1 HIS 215 H 0.27 0.17 0.25 -0.55 8.41 8.56 2d39A1 HIS 215 HA 0.00 0.29 0.97 -0.75 4.63 5.14 2d39A1 HIS 215 HB2 0.00 -0.04 0.19 -0.04 3.26 3.37 2d39A1 HIS 215 HB3 -0.02 -0.00 0.04 -0.04 3.20 3.17 2d39A1 HIS 215 HD2 -0.06 -0.04 -0.04 -0.04 6.97 6.78 2d39A1 HIS 215 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2d39A1 GLN 216 H -0.03 0.86 0.46 -0.55 8.47 9.21 2d39A1 GLN 216 HA 0.06 0.10 0.82 -0.75 4.36 4.59 2d39A1 GLN 216 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.01 2d39A1 GLN 216 HB3 -0.08 -0.07 -0.09 -0.04 2.02 1.74 2d39A1 GLN 216 HG2 0.06 0.11 -0.19 -0.04 2.40 2.33 2d39A1 GLN 216 HG3 0.13 -0.01 -0.41 -0.04 2.39 2.06 2d39A1 GLN 216 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.95 2d39A1 GLN 216 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 2d39A1 PHE 217 H -0.25 0.02 0.29 -0.55 8.34 7.85 2d39A1 PHE 217 HA -0.34 0.39 0.94 -0.75 4.62 4.86 2d39A1 PHE 217 HB2 -0.26 0.12 0.15 -0.04 3.15 3.11 2d39A1 PHE 217 HB3 -0.18 0.00 -0.23 -0.04 3.06 2.61 2d39A1 PHE 217 HD2 -0.14 0.05 -0.21 -0.04 7.28 6.94 2d39A1 PHE 217 HE2 -0.10 0.07 -0.13 -0.04 7.38 7.17 2d39A1 PHE 217 HZ -0.08 0.05 -0.11 -0.04 7.32 7.14 2d39A1 ALA 218 H -0.06 0.57 0.43 -0.55 8.40 8.80 2d39A1 ALA 218 HA -0.11 0.16 0.82 -0.75 4.34 4.45 2d39A1 ALA 218 HB3 0.26 0.01 -0.03 -0.04 1.41 1.61 2d39A1 LYS 219 H -0.32 0.46 0.38 -0.55 8.42 8.39 2d39A1 LYS 219 HA 0.01 0.36 1.11 -0.75 4.32 5.04 2d39A1 LYS 219 HB2 0.16 -0.06 -0.14 -0.04 1.87 1.79 2d39A1 LYS 219 HB3 -0.05 -0.08 0.06 -0.04 1.79 1.67 2d39A1 LYS 219 HG2 0.07 -0.00 -0.14 -0.04 1.46 1.34 2d39A1 LYS 219 HG3 0.09 0.13 0.04 -0.04 1.46 1.68 2d39A1 LYS 219 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.53 2d39A1 LYS 219 HD3 0.06 -0.06 -0.11 -0.04 1.68 1.53 2d39A1 LYS 219 HE2 0.16 0.00 -0.10 -0.04 2.99 3.01 2d39A1 LYS 219 HE3 0.49 0.05 -0.12 -0.04 2.99 3.37 2d39A1 TYR 220 H 0.20 0.81 0.38 -0.55 8.29 9.13 2d39A1 TYR 220 HA 0.09 0.13 1.03 -0.75 4.56 5.06 2d39A1 TYR 220 HB2 0.12 -0.04 0.08 -0.04 3.06 3.18 2d39A1 TYR 220 HB3 0.14 0.07 -0.04 -0.04 2.98 3.11 2d39A1 TYR 220 HD2 0.17 0.14 -0.26 -0.04 7.15 7.16 2d39A1 TYR 220 HE2 0.35 -0.02 -0.16 -0.04 6.85 6.97 2d39A1 LYS 221 H 0.15 0.75 0.20 -0.55 8.42 8.97 2d39A1 LYS 221 HA 0.09 0.07 0.38 -0.75 4.32 4.11 2d39A1 LYS 221 HB2 0.06 0.05 0.12 -0.04 1.87 2.06 2d39A1 LYS 221 HB3 0.10 -0.19 0.16 -0.04 1.79 1.81 2d39A1 LYS 221 HG2 0.06 0.02 -0.14 -0.04 1.46 1.37 2d39A1 LYS 221 HG3 0.04 0.03 0.05 -0.04 1.46 1.55 2d39A1 LYS 221 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 2d39A1 LYS 221 HD3 0.05 -0.08 0.02 -0.04 1.68 1.63 2d39A1 LYS 221 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2d39A1 LYS 221 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2d39A1 SER 222 H 0.17 0.04 0.02 -0.55 8.46 8.15 2d39A1 SER 222 HA 0.13 0.49 0.88 -0.75 4.49 5.23 2d39A1 SER 222 HB2 0.05 0.08 0.07 -0.04 3.95 4.10 2d39A1 SER 222 HB3 0.06 0.02 -0.13 -0.04 3.93 3.84 2d39A1 PHE 223 H 0.14 0.55 0.29 -0.55 8.34 8.77 2d39A1 PHE 223 HA -0.07 0.16 0.86 -0.75 4.62 4.82 2d39A1 PHE 223 HB2 0.03 -0.06 -0.20 -0.04 3.15 2.87 2d39A1 PHE 223 HB3 0.05 0.04 -0.27 -0.04 3.06 2.84 2d39A1 PHE 223 HD2 -0.13 0.00 -0.15 -0.04 7.28 6.96 2d39A1 PHE 223 HE2 -0.56 -0.02 -0.16 -0.04 7.38 6.59 2d39A1 PHE 223 HZ -0.42 -0.04 -0.17 -0.04 7.32 6.65 2d39A1 LYS 224 H -0.56 0.63 0.35 -0.55 8.42 8.28 2d39A1 LYS 224 HA -0.41 0.17 0.69 -0.75 4.32 4.01 2d39A1 LYS 224 HB2 -0.13 0.03 -0.14 -0.04 1.87 1.58 2d39A1 LYS 224 HB3 -0.17 -0.12 0.00 -0.04 1.79 1.46 2d39A1 LYS 224 HG2 -0.08 -0.06 -0.27 -0.04 1.46 1.01 2d39A1 LYS 224 HG3 -0.11 0.35 -0.09 -0.04 1.46 1.56 2d39A1 LYS 224 HD2 -0.04 -0.14 -0.10 -0.04 1.69 1.37 2d39A1 LYS 224 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2d39A1 LYS 224 HE2 -0.05 -0.15 -0.04 -0.04 2.99 2.71 2d39A1 LYS 224 HE3 -0.02 -0.10 -0.00 -0.04 2.99 2.82 2d39A1 VAL 225 H -0.26 0.29 0.05 -0.55 8.24 7.77 2d39A1 VAL 225 HA -0.21 0.29 0.83 -0.75 4.13 4.29 2d39A1 VAL 225 HB -0.08 -0.05 -0.12 -0.04 2.12 1.83 2d39A1 VAL 225 HG13 0.27 0.11 -0.14 -0.04 0.97 1.16 2d39A1 VAL 225 HG23 -0.47 -0.03 -0.23 -0.04 0.95 0.18 2d39A1 ALA 226 H 0.06 0.72 -0.03 -0.55 8.40 8.61 2d39A1 ALA 226 HA 0.11 0.08 0.40 -0.75 4.34 4.18 2d39A1 ALA 226 HB3 0.05 -0.06 0.06 -0.04 1.41 1.42 2d39A1 ASP 227 H -0.29 0.09 0.11 -0.55 8.40 7.76 2d39A1 ASP 227 HA -0.45 0.26 0.55 -0.75 4.63 4.24 2d39A1 ASP 227 HB2 -0.22 -0.08 0.19 -0.04 2.71 2.56 2d39A1 ASP 227 HB3 -0.73 0.14 0.11 -0.04 2.70 2.18 2d39A1 GLU 228 H -0.18 0.21 0.13 -0.55 8.60 8.22 2d39A1 GLU 228 HA -1.19 0.08 0.35 -0.75 4.29 2.77 2d39A1 GLU 228 HB2 -0.07 0.04 0.10 -0.04 2.09 2.12 2d39A1 GLU 228 HB3 -0.04 0.01 0.09 -0.04 1.99 2.02 2d39A1 GLU 228 HG2 0.11 0.03 -0.16 -0.04 2.34 2.28 2d39A1 GLU 228 HG3 0.30 -0.00 0.02 -0.04 2.34 2.61 2d39A1 ALA 229 H -0.10 0.09 -0.16 -0.55 8.40 7.68 2d39A1 ALA 229 HA -0.05 0.10 0.37 -0.75 4.34 4.01 2d39A1 ALA 229 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 2d39A1 GLU 230 H -0.08 0.18 -0.59 -0.55 8.60 7.56 2d39A1 GLU 230 HA 0.04 0.24 0.75 -0.75 4.29 4.57 2d39A1 GLU 230 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 2d39A1 GLU 230 HB3 0.15 0.04 0.16 -0.04 1.99 2.30 2d39A1 GLU 230 HG2 0.04 0.10 -0.07 -0.04 2.34 2.37 2d39A1 GLU 230 HG3 -0.00 -0.11 -0.11 -0.04 2.34 2.07 2d39A1 LYS 231 H -0.01 0.57 -0.45 -0.55 8.42 7.98 2d39A1 LYS 231 HA 0.36 0.05 0.31 -0.75 4.32 4.28 2d39A1 LYS 231 HB2 0.23 0.14 -0.10 -0.04 1.87 2.10 2d39A1 LYS 231 HB3 0.40 0.01 0.23 -0.04 1.79 2.38 2d39A1 LYS 231 HG2 -0.12 -0.03 0.02 -0.04 1.46 1.29 2d39A1 LYS 231 HG3 -0.14 0.03 -0.16 -0.04 1.46 1.16 2d39A1 LYS 231 HD2 -0.72 0.03 -0.04 -0.04 1.69 0.91 2d39A1 LYS 231 HD3 -0.21 0.01 0.01 -0.04 1.68 1.45 2d39A1 LYS 231 HE2 -0.27 -0.05 -0.02 -0.04 2.99 2.62 2d39A1 LYS 231 HE3 -0.26 0.02 -0.01 -0.04 2.99 2.69 2d39A1 TYR 232 H -0.13 0.37 -0.41 -0.55 8.29 7.57 2d39A1 TYR 232 HA 0.13 0.31 -0.07 -0.75 4.56 4.19 2d39A1 TYR 232 HB2 0.17 0.07 -0.20 -0.04 3.06 3.06 2d39A1 TYR 232 HB3 0.14 -0.01 0.05 -0.04 2.98 3.12 2d39A1 TYR 232 HD2 -0.27 0.23 -0.21 -0.04 7.15 6.85 2d39A1 TYR 232 HE2 -0.38 -0.01 -0.16 -0.04 6.85 6.26 2d39A1 LYS 233 H 0.29 0.21 -0.40 -0.55 8.42 7.97 2d39A1 LYS 233 HA 0.33 0.16 0.33 -0.75 4.32 4.38 2d39A1 LYS 233 HB2 0.32 0.20 0.08 -0.04 1.87 2.42 2d39A1 LYS 233 HB3 0.10 -0.20 -0.00 -0.04 1.79 1.65 2d39A1 LYS 233 HG2 -0.10 0.01 -0.40 -0.04 1.46 0.92 2d39A1 LYS 233 HG3 -0.34 0.23 -0.30 -0.04 1.46 1.02 2d39A1 LYS 233 HD2 -0.15 0.00 0.01 -0.04 1.69 1.51 2d39A1 LYS 233 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2d39A1 LYS 233 HE2 0.04 -0.08 -0.07 -0.04 2.99 2.84 2d39A1 LYS 233 HE3 -0.04 -0.03 -0.18 -0.04 2.99 2.70 2d39A1 LEU 234 H -0.01 0.82 0.23 -0.55 8.37 8.87 2d39A1 LEU 234 HA -0.51 0.16 0.78 -0.75 4.35 4.02 2d39A1 LEU 234 HB2 -1.80 -0.02 0.09 -0.04 1.64 -0.13 2d39A1 LEU 234 HB3 -0.37 0.12 0.24 -0.04 1.64 1.59 2d39A1 LEU 234 HG -0.35 -0.16 -0.38 -0.04 1.64 0.71 2d39A1 LEU 234 HD13 -0.76 0.02 -0.09 -0.04 0.93 0.05 2d39A1 LEU 234 HD23 -0.45 0.02 -0.07 -0.04 0.89 0.34 2d39A1 VAL 235 H -0.37 0.94 0.34 -0.55 8.24 8.60 2d39A1 VAL 235 HA -0.13 0.04 0.90 -0.75 4.13 4.19 2d39A1 VAL 235 HB -0.17 -0.02 0.16 -0.04 2.12 2.05 2d39A1 VAL 235 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.74 2d39A1 VAL 235 HG23 -0.08 0.03 -0.19 -0.04 0.95 0.67 2d39A1 LEU 236 H -0.09 0.13 0.09 -0.55 8.37 7.95 2d39A1 LEU 236 HA -0.00 0.25 1.08 -0.75 4.35 4.93 2d39A1 LEU 236 HB2 -0.15 -0.01 -0.15 -0.04 1.64 1.28 2d39A1 LEU 236 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.48 2d39A1 LEU 236 HG -0.01 0.26 -0.13 -0.04 1.64 1.72 2d39A1 LEU 236 HD13 -0.15 0.03 0.06 -0.04 0.93 0.82 2d39A1 LEU 236 HD23 -0.41 -0.04 -0.09 -0.04 0.89 0.31 2d39A1 GLY 237 H 0.12 0.81 0.26 -0.55 8.43 9.07 2d39A1 GLY 237 HA2 0.08 0.14 0.55 -0.51 4.01 4.26 2d39A1 GLY 237 HA3 0.11 -0.09 0.41 -0.51 4.01 3.93 2d39A1 ALA 238 H 0.11 0.12 0.17 -0.55 8.40 8.25 2d39A1 ALA 238 HA 0.19 0.07 0.45 -0.75 4.34 4.30 2d39A1 ALA 238 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 2d39A1 PHE 239 H 0.31 0.11 0.20 -0.55 8.34 8.41 2d39A1 PHE 239 HA -0.33 0.11 0.65 -0.75 4.62 4.29 2d39A1 PHE 239 HB2 0.10 -0.02 0.14 -0.04 3.15 3.33 2d39A1 PHE 239 HB3 0.01 0.01 0.20 -0.04 3.06 3.24 2d39A1 PHE 239 HD2 -0.50 0.04 -0.04 -0.04 7.28 6.74 2d39A1 PHE 239 HE2 -0.12 0.02 -0.11 -0.04 7.38 7.14 2d39A1 PHE 239 HZ -0.13 0.11 -0.25 -0.04 7.32 7.01 2d39A1 VAL 240 H -0.49 0.65 0.45 -0.55 8.24 8.30 2d39A1 VAL 240 HA -0.17 0.10 0.58 -0.75 4.13 3.89 2d39A1 VAL 240 HB -0.21 -0.00 -0.06 -0.04 2.12 1.81 2d39A1 VAL 240 HG13 -0.07 -0.00 -0.14 -0.04 0.97 0.71 2d39A1 VAL 240 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 2d39A1 GLY 241 H -1.26 0.26 0.24 -0.55 8.43 7.13 2d39A1 GLY 241 HA2 -0.74 0.05 0.26 -0.51 4.01 3.06 2d39A1 GLY 241 HA3 -0.33 0.16 0.60 -0.51 4.01 3.94 2d39A1 GLY 242 H -0.25 0.17 0.08 -0.55 8.43 7.88 2d39A1 GLY 242 HA2 -1.66 -0.03 0.36 -0.51 4.01 2.17 2d39A1 GLY 242 HA3 -0.88 0.22 0.90 -0.51 4.01 3.74 2d39A1 SER 243 H -0.77 0.12 0.24 -0.55 8.46 7.50 2d39A1 SER 243 HA -0.12 0.09 0.45 -0.75 4.49 4.15 2d39A1 SER 243 HB2 -0.05 0.08 0.12 -0.04 3.95 4.05 2d39A1 SER 243 HB3 -0.06 0.04 0.19 -0.04 3.93 4.06 2d39A1 ALA 244 H -0.30 0.57 -0.11 -0.55 8.40 8.01 2d39A1 ALA 244 HA -0.04 0.09 0.43 -0.75 4.34 4.07 2d39A1 ALA 244 HB3 -0.28 -0.02 -0.26 -0.04 1.41 0.81 2d39A1 GLY 245 H 0.07 0.37 -0.31 -0.55 8.43 8.01 2d39A1 GLY 245 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2d39A1 GLY 245 HA3 -0.01 0.12 0.54 -0.51 4.01 4.15 2d39A1 ASN 246 H -0.47 0.19 0.05 -0.55 8.53 7.76 2d39A1 ASN 246 HA -0.33 0.09 0.59 -0.75 4.76 4.35 2d39A1 ASN 246 HB2 -2.46 0.03 0.08 -0.04 2.88 0.48 2d39A1 ASN 246 HB3 -0.59 0.07 0.24 -0.04 2.79 2.46 2d39A1 ASN 246 HD21 0.08 -0.03 0.04 -0.04 7.03 7.08 2d39A1 ASN 246 HD22 -0.19 0.07 0.08 -0.04 7.74 7.67 2d39A1 SER 247 H -0.43 0.35 -0.05 -0.55 8.46 7.78 2d39A1 SER 247 HA -0.47 0.25 0.42 -0.75 4.49 3.94 2d39A1 SER 247 HB2 -1.99 -0.00 -0.32 -0.04 3.95 1.59 2d39A1 SER 247 HB3 -3.09 -0.03 -0.08 -0.04 3.93 0.68 2d39A1 LEU 248 H -0.14 0.01 -0.24 -0.55 8.37 7.45 2d39A1 LEU 248 HA -0.58 0.27 0.75 -0.75 4.35 4.04 2d39A1 LEU 248 HB2 -0.24 -0.04 -0.03 -0.04 1.64 1.30 2d39A1 LEU 248 HB3 -0.27 -0.01 0.09 -0.04 1.64 1.42 2d39A1 LEU 248 HG -0.05 -0.06 -0.17 -0.04 1.64 1.32 2d39A1 LEU 248 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2d39A1 LEU 248 HD23 -0.25 0.03 -0.04 -0.04 0.89 0.59 2d39A1 THR 249 H -0.07 0.24 -0.50 -0.55 8.28 7.41 2d39A1 THR 249 HA 0.10 -0.04 0.36 -0.75 4.39 4.05 2d39A1 THR 249 HB -0.05 0.02 0.13 -0.04 4.32 4.38 2d39A1 THR 249 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2d39A1 GLY 250 H 0.08 0.09 0.20 -0.55 8.43 8.25 2d39A1 GLY 250 HA2 0.04 0.00 0.39 -0.51 4.01 3.93 2d39A1 GLY 250 HA3 0.05 0.07 0.36 -0.51 4.01 3.98 2d39A1 HIS 251 H 0.20 0.39 -0.37 -0.55 8.41 8.08 2d39A1 HIS 251 HA 0.01 0.15 0.66 -0.75 4.63 4.70 2d39A1 HIS 251 HB2 -0.06 0.14 0.08 -0.04 3.26 3.38 2d39A1 HIS 251 HB3 -0.05 -0.06 0.10 -0.04 3.20 3.15 2d39A1 HIS 251 HD2 0.13 0.21 0.08 -0.04 6.97 7.34 2d39A1 HIS 251 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.74 2d39A1 ASN 252 H 0.02 -0.03 -0.22 -0.55 8.53 7.76 2d39A1 ASN 252 HA -0.08 -0.06 0.45 -0.75 4.76 4.31 2d39A1 ASN 252 HB2 -0.00 0.09 0.18 -0.04 2.88 3.10 2d39A1 ASN 252 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 2d39A1 ASN 252 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 2d39A1 ASN 252 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2d39A1 ASN 253 H -0.13 0.71 0.48 -0.55 8.53 9.04 2d39A1 ASN 253 HA -0.17 0.01 0.36 -0.75 4.76 4.20 2d39A1 ASN 253 HB2 -0.10 0.29 0.07 -0.04 2.88 3.10 2d39A1 ASN 253 HB3 -0.18 -0.05 0.15 -0.04 2.79 2.67 2d39A1 ASN 253 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 2d39A1 ASN 253 HD22 -0.04 0.07 -0.16 -0.04 7.74 7.57 2d39A1 ASN 254 H -0.10 0.51 -0.26 -0.55 8.53 8.13 2d39A1 ASN 254 HA -0.17 0.01 0.47 -0.75 4.76 4.33 2d39A1 ASN 254 HB2 0.11 0.01 0.13 -0.04 2.88 3.09 2d39A1 ASN 254 HB3 0.18 0.06 -0.25 -0.04 2.79 2.74 2d39A1 ASN 254 HD21 -0.39 -0.13 -0.05 -0.04 7.03 6.42 2d39A1 ASN 254 HD22 -0.04 0.42 -0.02 -0.04 7.74 8.06 2d39A1 PHE 255 H 0.08 0.15 0.21 -0.55 8.34 8.23 2d39A1 PHE 255 HA 0.35 0.09 0.62 -0.75 4.62 4.92 2d39A1 PHE 255 HB2 0.18 0.09 0.09 -0.04 3.15 3.48 2d39A1 PHE 255 HB3 0.25 0.01 0.16 -0.04 3.06 3.44 2d39A1 PHE 255 HD2 0.13 0.14 0.08 -0.04 7.28 7.58 2d39A1 PHE 255 HE2 0.06 -0.05 0.02 -0.04 7.38 7.36 2d39A1 PHE 255 HZ 0.04 -0.06 0.02 -0.04 7.32 7.27 2d39A1 PHE 256 H 0.70 0.68 0.19 -0.55 8.34 9.36 2d39A1 PHE 256 HA -0.19 0.09 0.59 -0.75 4.62 4.36 2d39A1 PHE 256 HB2 0.10 0.18 0.03 -0.04 3.15 3.42 2d39A1 PHE 256 HB3 0.19 -0.09 -0.06 -0.04 3.06 3.05 2d39A1 PHE 256 HD2 -1.63 -0.01 -0.26 -0.04 7.28 5.33 2d39A1 PHE 256 HE2 -1.28 -0.06 -0.17 -0.04 7.38 5.82 2d39A1 PHE 256 HZ -1.38 0.02 -0.17 -0.04 7.32 5.75 2d39A1 SER 257 H -0.69 0.55 0.40 -0.55 8.46 8.17 2d39A1 SER 257 HA 0.27 0.34 1.04 -0.75 4.49 5.39 2d39A1 SER 257 HB2 0.27 -0.02 0.16 -0.04 3.95 4.32 2d39A1 SER 257 HB3 0.13 -0.05 0.10 -0.04 3.93 4.06 2d39A1 THR 258 H 0.23 0.53 0.27 -0.55 8.28 8.75 2d39A1 THR 258 HA -0.09 0.23 0.77 -0.75 4.39 4.54 2d39A1 THR 258 HB 0.12 0.08 0.08 -0.04 4.32 4.56 2d39A1 THR 258 HG23 0.05 0.03 -0.27 -0.04 1.22 0.99 2d39A1 LYS 259 H -0.05 0.33 -0.03 -0.55 8.42 8.13 2d39A1 LYS 259 HA 0.04 -0.01 0.17 -0.75 4.32 3.76 2d39A1 LYS 259 HB2 -0.06 0.06 -0.06 -0.04 1.87 1.77 2d39A1 LYS 259 HB3 -0.29 0.08 -0.11 -0.04 1.79 1.44 2d39A1 LYS 259 HG2 -0.22 -0.01 -0.21 -0.04 1.46 0.98 2d39A1 LYS 259 HG3 -0.13 -0.01 -0.21 -0.04 1.46 1.06 2d39A1 LYS 259 HD2 -0.46 0.03 -0.12 -0.04 1.69 1.10 2d39A1 LYS 259 HD3 -1.52 0.08 -0.26 -0.04 1.68 -0.06 2d39A1 LYS 259 HE2 -0.24 -0.21 -0.33 -0.04 2.99 2.17 2d39A1 LYS 259 HE3 -0.16 -0.04 -0.11 -0.04 2.99 2.65 2d39A1 ASP 260 H 0.05 -0.07 -0.38 -0.55 8.40 7.46 2d39A1 ASP 260 HA 0.01 0.29 0.80 -0.75 4.63 4.98 2d39A1 ASP 260 HB2 0.02 0.10 0.15 -0.04 2.71 2.93 2d39A1 ASP 260 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 2d39A1 GLN 261 H 0.09 0.38 -0.36 -0.55 8.47 8.03 2d39A1 GLN 261 HA -0.09 0.20 0.65 -0.75 4.36 4.38 2d39A1 GLN 261 HB2 -0.24 0.03 -0.08 -0.04 2.15 1.82 2d39A1 GLN 261 HB3 0.10 -0.15 0.13 -0.04 2.02 2.06 2d39A1 GLN 261 HG2 -0.33 0.04 -0.17 -0.04 2.40 1.90 2d39A1 GLN 261 HG3 -0.34 0.08 -0.02 -0.04 2.39 2.07 2d39A1 GLN 261 HE21 -1.83 0.01 -0.02 -0.04 6.97 5.08 2d39A1 GLN 261 HE22 -0.97 -0.07 -0.02 -0.04 7.69 6.58 2d39A1 ASP 262 H -0.03 0.23 0.00 -0.55 8.40 8.05 2d39A1 ASP 262 HA 0.05 -0.05 0.68 -0.75 4.63 4.55 2d39A1 ASP 262 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.72 2d39A1 ASP 262 HB3 -0.01 0.09 0.19 -0.04 2.70 2.93 2d39A1 ASN 263 H 0.11 0.13 0.20 -0.55 8.53 8.43 2d39A1 ASN 263 HA 0.02 0.23 0.88 -0.75 4.76 5.14 2d39A1 ASN 263 HB2 0.24 0.15 -0.06 -0.04 2.88 3.16 2d39A1 ASN 263 HB3 0.09 -0.01 0.16 -0.04 2.79 3.00 2d39A1 ASN 263 HD21 -0.37 -0.15 -0.04 -0.04 7.03 6.43 2d39A1 ASN 263 HD22 0.29 0.62 0.18 -0.04 7.74 8.79 2d39A1 ASP 264 H 0.09 -0.09 -0.12 -0.55 8.40 7.74 2d39A1 ASP 264 HA 0.19 0.37 0.69 -0.75 4.63 5.12 2d39A1 ASP 264 HB2 0.14 0.11 -0.04 -0.04 2.71 2.87 2d39A1 ASP 264 HB3 0.19 -0.09 -0.00 -0.04 2.70 2.75 2d39A1 VAL 265 H 0.08 0.32 0.19 -0.55 8.24 8.28 2d39A1 VAL 265 HA 0.06 0.29 0.91 -0.75 4.13 4.63 2d39A1 VAL 265 HB 0.05 -0.00 0.14 -0.04 2.12 2.26 2d39A1 VAL 265 HG13 0.10 0.02 -0.06 -0.04 0.97 0.98 2d39A1 VAL 265 HG23 0.04 -0.05 -0.20 -0.04 0.95 0.70 2d39A1 SER 266 H 0.02 0.01 -0.12 -0.55 8.46 7.83 2d39A1 SER 266 HA 0.01 0.15 0.71 -0.75 4.49 4.61 2d39A1 SER 266 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.00 2d39A1 SER 266 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.97 2d39A1 SER 267 H 0.00 0.11 0.17 -0.55 8.46 8.19 2d39A1 SER 267 HA -0.00 0.16 0.52 -0.75 4.49 4.41 2d39A1 SER 267 HB2 -0.01 0.01 0.07 -0.04 3.95 3.99 2d39A1 SER 267 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 2d39A1 SER 268 H -0.03 -0.06 -0.14 -0.55 8.46 7.69 2d39A1 SER 268 HA -0.05 0.20 0.62 -0.75 4.49 4.50 2d39A1 SER 268 HB2 -0.10 0.00 -0.04 -0.04 3.95 3.78 2d39A1 SER 268 HB3 -0.05 0.05 -0.02 -0.04 3.93 3.87 2d39A1 ASN 269 H -0.07 0.20 0.04 -0.55 8.53 8.15 2d39A1 ASN 269 HA -0.05 0.18 0.63 -0.75 4.76 4.76 2d39A1 ASN 269 HB2 -0.03 0.15 0.09 -0.04 2.88 3.04 2d39A1 ASN 269 HB3 -0.04 -0.03 0.21 -0.04 2.79 2.88 2d39A1 ASN 269 HD21 0.01 0.29 0.05 -0.04 7.03 7.34 2d39A1 ASN 269 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 2d39A1 CYS 270 H -0.13 0.36 -0.03 -0.55 8.50 8.15 2d39A1 CYS 270 HA -0.22 0.07 0.17 -0.75 4.58 3.85 2d39A1 CYS 270 HB2 -0.49 -0.03 0.05 -0.04 2.97 2.46 2d39A1 CYS 270 HB3 -1.44 0.06 -0.13 -0.04 2.97 1.42 2d39A1 ALA 271 H -0.16 0.09 -0.27 -0.55 8.40 7.51 2d39A1 ALA 271 HA 0.18 0.41 0.30 -0.75 4.34 4.48 2d39A1 ALA 271 HB3 0.11 -0.00 -0.42 -0.04 1.41 1.05 2d39A1 GLU 272 H -0.01 0.13 -0.42 -0.55 8.60 7.76 2d39A1 GLU 272 HA 0.27 0.05 0.49 -0.75 4.29 4.36 2d39A1 GLU 272 HB2 -0.02 0.05 0.14 -0.04 2.09 2.21 2d39A1 GLU 272 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 2d39A1 GLU 272 HG2 0.14 -0.06 0.01 -0.04 2.34 2.40 2d39A1 GLU 272 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 2d39A1 LYS 273 H -0.17 0.66 0.01 -0.55 8.42 8.38 2d39A1 LYS 273 HA -0.29 0.04 0.32 -0.75 4.32 3.64 2d39A1 LYS 273 HB2 -0.30 -0.08 -0.04 -0.04 1.87 1.41 2d39A1 LYS 273 HB3 -0.54 -0.00 -0.06 -0.04 1.79 1.15 2d39A1 LYS 273 HG2 -1.61 0.02 -0.29 -0.04 1.46 -0.46 2d39A1 LYS 273 HG3 -0.54 0.02 -0.02 -0.04 1.46 0.88 2d39A1 LYS 273 HD2 -0.27 -0.05 -0.15 -0.04 1.69 1.18 2d39A1 LYS 273 HD3 -0.28 0.04 -0.10 -0.04 1.68 1.30 2d39A1 LYS 273 HE2 -0.19 0.04 -0.04 -0.04 2.99 2.76 2d39A1 LYS 273 HE3 -0.18 -0.08 -0.06 -0.04 2.99 2.63 2d39A1 PHE 274 H -0.13 0.59 -0.35 -0.55 8.34 7.90 2d39A1 PHE 274 HA -0.05 0.21 0.80 -0.75 4.62 4.83 2d39A1 PHE 274 HB2 -0.00 0.08 -0.12 -0.04 3.15 3.06 2d39A1 PHE 274 HB3 0.01 -0.14 0.01 -0.04 3.06 2.90 2d39A1 PHE 274 HD2 -0.14 0.01 -0.18 -0.04 7.28 6.92 2d39A1 PHE 274 HE2 -0.07 0.03 -0.33 -0.04 7.38 6.97 2d39A1 PHE 274 HZ -0.01 0.10 -0.41 -0.04 7.32 6.96 2d39A1 GLN 275 H -0.06 0.33 -0.54 -0.55 8.47 7.65 2d39A1 GLN 275 HA -0.30 0.03 0.42 -0.75 4.36 3.76 2d39A1 GLN 275 HB2 -0.10 -0.03 -0.17 -0.04 2.15 1.80 2d39A1 GLN 275 HB3 -0.38 -0.09 0.16 -0.04 2.02 1.68 2d39A1 GLN 275 HG2 -0.25 0.24 -0.04 -0.04 2.40 2.31 2d39A1 GLN 275 HG3 -0.22 -0.04 -0.03 -0.04 2.39 2.06 2d39A1 GLN 275 HE21 -0.38 -0.12 0.04 -0.04 6.97 6.48 2d39A1 GLN 275 HE22 -0.28 0.42 0.12 -0.04 7.69 7.91 2d39A1 GLY 276 H 0.32 0.58 0.06 -0.55 8.43 8.85 2d39A1 GLY 276 HA2 0.35 0.02 0.23 -0.51 4.01 4.10 2d39A1 GLY 276 HA3 0.22 0.17 0.35 -0.51 4.01 4.23 2d39A1 ALA 277 H 0.00 0.26 0.19 -0.55 8.40 8.30 2d39A1 ALA 277 HA -0.23 0.16 0.82 -0.75 4.34 4.34 2d39A1 ALA 277 HB3 -1.26 -0.01 0.13 -0.04 1.41 0.23 2d39A1 TRP 278 H -0.72 0.43 0.38 -0.55 7.97 7.51 2d39A1 TRP 278 HA -0.74 0.12 0.52 -0.75 4.62 3.76 2d39A1 TRP 278 HB2 -0.65 0.08 -0.60 -0.04 3.23 2.01 2d39A1 TRP 278 HB3 -1.94 -0.05 -0.23 -0.04 3.23 0.96 2d39A1 TRP 278 HD1 -0.22 0.01 -0.34 -0.04 7.22 6.63 2d39A1 TRP 278 HE1 -0.12 0.09 -0.09 -0.04 10.20 10.03 2d39A1 TRP 278 HE3 -0.07 0.26 0.11 -0.04 7.59 7.84 2d39A1 TRP 278 HZ2 0.18 0.04 -0.06 -0.04 7.44 7.55 2d39A1 TRP 278 HZ3 0.35 0.03 -0.06 -0.04 7.13 7.41 2d39A1 TRP 278 HH2 0.43 0.02 -0.04 -0.04 7.19 7.56 2d39A1 TRP 279 H -0.72 0.17 0.00 -0.55 7.97 6.87 2d39A1 TRP 279 HA 0.01 0.40 0.62 -0.75 4.62 4.90 2d39A1 TRP 279 HB2 -0.31 -0.08 0.14 -0.04 3.23 2.94 2d39A1 TRP 279 HB3 -0.02 0.12 0.02 -0.04 3.23 3.31 2d39A1 TRP 279 HD1 0.19 0.14 -0.34 -0.04 7.22 7.17 2d39A1 TRP 279 HE1 0.15 0.47 0.00 -0.04 10.20 10.78 2d39A1 TRP 279 HE3 -1.15 -0.05 -0.01 -0.04 7.59 6.34 2d39A1 TRP 279 HZ2 -0.00 0.02 -0.09 -0.04 7.44 7.32 2d39A1 TRP 279 HZ3 -0.18 -0.04 -0.06 -0.04 7.13 6.81 2d39A1 TRP 279 HH2 0.47 -0.02 -0.10 -0.04 7.19 7.50 2d39A1 TYR 280 H 0.13 0.25 -0.26 -0.55 8.29 7.86 2d39A1 TYR 280 HA 0.30 0.06 0.40 -0.75 4.56 4.57 2d39A1 TYR 280 HB2 0.11 -0.01 -0.00 -0.04 3.06 3.12 2d39A1 TYR 280 HB3 0.11 -0.07 -0.10 -0.04 2.98 2.88 2d39A1 TYR 280 HD2 0.09 0.00 -0.07 -0.04 7.15 7.13 2d39A1 TYR 280 HE2 -0.04 0.14 -0.09 -0.04 6.85 6.83 2d39A1 ALA 281 H 0.16 0.06 -0.07 -0.55 8.40 8.00 2d39A1 ALA 281 HA 0.08 0.19 0.80 -0.75 4.34 4.65 2d39A1 ALA 281 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 2d39A1 ASP 282 H -0.02 0.29 0.04 -0.55 8.40 8.17 2d39A1 ASP 282 HA -0.05 0.11 0.79 -0.75 4.63 4.73 2d39A1 ASP 282 HB2 0.02 0.03 -0.02 -0.04 2.71 2.70 2d39A1 ASP 282 HB3 0.02 0.03 0.19 -0.04 2.70 2.90 2d39A1 CYS 283 H -0.05 0.12 -0.11 -0.55 8.50 7.91 2d39A1 CYS 283 HA -0.09 0.05 0.37 -0.75 4.58 4.16 2d39A1 CYS 283 HB2 -0.01 0.10 -0.13 -0.04 2.97 2.89 2d39A1 CYS 283 HB3 0.06 -0.05 -0.02 -0.04 2.97 2.92 2d39A1 HIS 284 H -0.18 0.00 0.21 -0.55 8.41 7.90 2d39A1 HIS 284 HA 0.12 0.18 0.80 -0.75 4.63 4.98 2d39A1 HIS 284 HB2 -0.04 -0.01 0.01 -0.04 3.26 3.19 2d39A1 HIS 284 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.21 2d39A1 HIS 284 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 2d39A1 HIS 284 HE1 0.03 -0.05 -0.08 -0.04 7.75 7.60 2d39A1 ALA 285 H -0.50 0.04 0.17 -0.55 8.40 7.56 2d39A1 ALA 285 HA -0.45 0.16 0.60 -0.75 4.34 3.90 2d39A1 ALA 285 HB3 -0.14 0.02 -0.08 -0.04 1.41 1.17 2d39A1 SER 286 H -0.19 0.12 0.08 -0.55 8.46 7.92 2d39A1 SER 286 HA -0.17 0.09 0.45 -0.75 4.49 4.11 2d39A1 SER 286 HB2 0.00 0.04 0.16 -0.04 3.95 4.11 2d39A1 SER 286 HB3 0.15 0.05 0.10 -0.04 3.93 4.19 2d39A1 ASN 287 H -0.22 0.19 0.14 -0.55 8.53 8.10 2d39A1 ASN 287 HA -0.33 0.41 0.81 -0.75 4.76 4.90 2d39A1 ASN 287 HB2 -2.00 -0.13 0.12 -0.04 2.88 0.82 2d39A1 ASN 287 HB3 -1.10 0.13 -0.19 -0.04 2.79 1.59 2d39A1 ASN 287 HD21 -0.41 0.05 -0.30 -0.04 7.03 6.33 2d39A1 ASN 287 HD22 -0.79 0.07 -0.21 -0.04 7.74 6.77 2d39A1 LEU 288 H -0.50 0.17 0.13 -0.55 8.37 7.61 2d39A1 LEU 288 HA -0.03 0.08 0.27 -0.75 4.35 3.93 2d39A1 LEU 288 HB2 0.31 -0.02 0.00 -0.04 1.64 1.89 2d39A1 LEU 288 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.69 2d39A1 LEU 288 HG 0.43 0.01 0.05 -0.04 1.64 2.09 2d39A1 LEU 288 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 2d39A1 LEU 288 HD23 0.06 0.02 -0.20 -0.04 0.89 0.73 2d39A1 ASN 289 H -0.29 0.00 -0.46 -0.55 8.53 7.24 2d39A1 ASN 289 HA 0.07 0.18 0.84 -0.75 4.76 5.09 2d39A1 ASN 289 HB2 0.18 0.11 0.04 -0.04 2.88 3.17 2d39A1 ASN 289 HB3 0.34 -0.09 0.24 -0.04 2.79 3.24 2d39A1 ASN 289 HD21 -0.39 -0.08 -0.02 -0.04 7.03 6.51 2d39A1 ASN 289 HD22 0.00 0.39 0.08 -0.04 7.74 8.17 2d39A1 GLY 290 H -0.07 0.47 -0.22 -0.55 8.43 8.07 2d39A1 GLY 290 HA2 0.11 0.36 0.57 -0.51 4.01 4.53 2d39A1 GLY 290 HA3 0.02 -0.05 0.36 -0.51 4.01 3.84 2d39A1 LEU 291 H 0.05 0.18 0.17 -0.55 8.37 8.23 2d39A1 LEU 291 HA 0.12 -0.05 0.46 -0.75 4.35 4.13 2d39A1 LEU 291 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 2d39A1 LEU 291 HB3 0.02 -0.01 0.07 -0.04 1.64 1.69 2d39A1 LEU 291 HG 0.06 0.05 -0.35 -0.04 1.64 1.36 2d39A1 LEU 291 HD13 0.07 -0.03 0.04 -0.04 0.93 0.97 2d39A1 LEU 291 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2d39A1 TYR 292 H 0.22 0.08 0.15 -0.55 8.29 8.19 2d39A1 TYR 292 HA 0.04 0.17 0.37 -0.75 4.56 4.39 2d39A1 TYR 292 HB2 0.03 -0.02 0.17 -0.04 3.06 3.20 2d39A1 TYR 292 HB3 0.06 0.02 0.24 -0.04 2.98 3.26 2d39A1 TYR 292 HD2 0.03 0.06 -0.16 -0.04 7.15 7.04 2d39A1 TYR 292 HE2 0.08 0.09 -0.11 -0.04 6.85 6.87 2d39A1 LEU 293 H -0.10 0.66 0.18 -0.55 8.37 8.57 2d39A1 LEU 293 HA 0.03 0.01 0.34 -0.75 4.35 3.97 2d39A1 LEU 293 HB2 -0.09 -0.16 -0.12 -0.04 1.64 1.23 2d39A1 LEU 293 HB3 -0.05 0.10 -0.06 -0.04 1.64 1.60 2d39A1 LEU 293 HG -0.03 0.24 -0.01 -0.04 1.64 1.80 2d39A1 LEU 293 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 2d39A1 LEU 293 HD23 -0.00 -0.03 -0.11 -0.04 0.89 0.70 2d39A1 MET 294 H 0.02 0.23 0.20 -0.55 8.47 8.38 2d39A1 MET 294 HA 0.04 0.08 0.94 -0.75 4.52 4.83 2d39A1 MET 294 HB2 0.06 0.00 0.11 -0.04 2.15 2.28 2d39A1 MET 294 HB3 0.06 -0.02 0.03 -0.04 2.03 2.06 2d39A1 MET 294 HG2 0.22 -0.01 -0.06 -0.04 2.63 2.74 2d39A1 MET 294 HG3 0.21 0.17 -0.30 -0.04 2.56 2.61 2d39A1 MET 294 HE3 0.07 -0.01 0.00 -0.04 2.10 2.13 2d39A1 GLY 295 H -0.04 0.12 0.06 -0.55 8.43 8.03 2d39A1 GLY 295 HA2 -0.06 0.03 0.21 -0.51 4.01 3.69 2d39A1 GLY 295 HA3 -0.03 0.09 0.22 -0.51 4.01 3.78 2d39A1 ALA 301 HA -0.11 -0.12 0.15 -0.75 4.34 3.51 2d39A1 ALA 301 HB3 -0.05 -0.01 -0.11 -0.04 1.41 1.19 2d39A1 ASN 302 H -0.15 0.11 0.05 -0.55 8.53 7.99 2d39A1 ASN 302 HA -0.16 0.16 0.59 -0.75 4.76 4.59 2d39A1 ASN 302 HB2 -0.45 -0.03 -0.17 -0.04 2.88 2.19 2d39A1 ASN 302 HB3 -1.12 -0.05 -0.12 -0.04 2.79 1.46 2d39A1 ASN 302 HD21 -0.02 -0.06 0.13 -0.04 7.03 7.03 2d39A1 ASN 302 HD22 -0.80 -0.03 -0.02 -0.04 7.74 6.85 2d39A1 GLY 303 H -0.18 0.72 0.17 -0.55 8.43 8.60 2d39A1 GLY 303 HA2 -1.46 -0.03 0.31 -0.51 4.01 2.32 2d39A1 GLY 303 HA3 -0.10 0.20 0.42 -0.51 4.01 4.02 2d39A1 ILE 304 H -0.09 0.52 0.31 -0.55 8.25 8.44 2d39A1 ILE 304 HA -0.05 0.27 0.96 -0.75 4.18 4.61 2d39A1 ILE 304 HB -0.01 0.01 -0.13 -0.04 1.89 1.72 2d39A1 ILE 304 HG12 0.08 -0.04 -0.26 -0.04 1.49 1.23 2d39A1 ILE 304 HG13 0.01 -0.03 -0.13 -0.04 1.21 1.02 2d39A1 ILE 304 HG23 -0.02 0.03 -0.31 -0.04 0.93 0.60 2d39A1 ILE 304 HD13 0.03 0.01 -0.20 -0.04 0.88 0.68 2d39A1 ASN 305 H 0.01 0.15 -0.09 -0.55 8.53 8.06 2d39A1 ASN 305 HA 0.22 0.56 0.97 -0.75 4.76 5.76 2d39A1 ASN 305 HB2 0.03 0.01 -0.13 -0.04 2.88 2.75 2d39A1 ASN 305 HB3 -0.02 0.01 -0.22 -0.04 2.79 2.52 2d39A1 ASN 305 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.84 2d39A1 ASN 305 HD22 -0.08 0.40 -0.12 -0.04 7.74 7.90 2d39A1 TRP 306 H 0.43 0.35 0.08 -0.55 7.97 8.29 2d39A1 TRP 306 HA 0.01 0.05 0.53 -0.75 4.62 4.46 2d39A1 TRP 306 HB2 -0.05 0.03 -0.13 -0.04 3.23 3.04 2d39A1 TRP 306 HB3 -0.02 0.01 -0.03 -0.04 3.23 3.15 2d39A1 TRP 306 HD1 -0.07 0.10 -0.17 -0.04 7.22 7.03 2d39A1 TRP 306 HE1 -0.06 0.33 -0.39 -0.04 10.20 10.03 2d39A1 TRP 306 HE3 0.08 -0.00 -0.02 -0.04 7.59 7.61 2d39A1 TRP 306 HZ2 0.20 0.03 -0.01 -0.04 7.44 7.62 2d39A1 TRP 306 HZ3 0.35 -0.00 -0.08 -0.04 7.13 7.36 2d39A1 TRP 306 HH2 0.24 0.00 -0.09 -0.04 7.19 7.29 2d39A1 SER 307 H -0.23 0.28 0.10 -0.55 8.46 8.05 2d39A1 SER 307 HA 0.09 0.21 0.82 -0.75 4.49 4.86 2d39A1 SER 307 HB2 0.29 -0.10 -0.06 -0.04 3.95 4.05 2d39A1 SER 307 HB3 0.05 -0.04 0.04 -0.04 3.93 3.93 2d39A1 ALA 308 H -0.04 0.19 0.07 -0.55 8.40 8.08 2d39A1 ALA 308 HA -0.19 0.24 0.59 -0.75 4.34 4.22 2d39A1 ALA 308 HB3 -0.15 -0.02 -0.15 -0.04 1.41 1.05 2d39A1 ALA 309 H 0.06 0.09 -0.08 -0.55 8.40 7.93 2d39A1 ALA 309 HA 0.04 0.16 0.90 -0.75 4.34 4.69 2d39A1 ALA 309 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 2d39A1 LYS 310 H 0.06 0.17 0.07 -0.55 8.42 8.16 2d39A1 LYS 310 HA 0.03 0.02 0.35 -0.75 4.32 3.98 2d39A1 LYS 310 HB2 -0.05 0.01 0.00 -0.04 1.87 1.80 2d39A1 LYS 310 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 2d39A1 LYS 310 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2d39A1 LYS 310 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.40 2d39A1 LYS 310 HD2 0.02 0.06 0.09 -0.04 1.69 1.82 2d39A1 LYS 310 HD3 0.08 -0.14 0.17 -0.04 1.68 1.74 2d39A1 LYS 310 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 2d39A1 LYS 310 HE3 0.05 0.00 0.02 -0.04 2.99 3.03 2d39A1 GLY 311 H -0.03 0.13 0.10 -0.55 8.43 8.08 2d39A1 GLY 311 HA2 -0.17 0.01 0.31 -0.51 4.01 3.65 2d39A1 GLY 311 HA3 -0.32 0.15 0.63 -0.51 4.01 3.97 2d39A1 TYR 312 H 0.10 0.40 -0.21 -0.55 8.29 8.03 2d39A1 TYR 312 HA -0.07 0.15 0.93 -0.75 4.56 4.81 2d39A1 TYR 312 HB2 0.01 -0.01 0.04 -0.04 3.06 3.06 2d39A1 TYR 312 HB3 -0.10 0.03 -0.02 -0.04 2.98 2.84 2d39A1 TYR 312 HD2 -0.03 0.03 -0.28 -0.04 7.15 6.82 2d39A1 TYR 312 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.73 2d39A1 LYS 313 H -0.05 0.17 0.08 -0.55 8.42 8.06 2d39A1 LYS 313 HA 0.05 0.11 0.69 -0.75 4.32 4.41 2d39A1 LYS 313 HB2 -0.05 0.04 -0.01 -0.04 1.87 1.80 2d39A1 LYS 313 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.69 2d39A1 LYS 313 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.24 2d39A1 LYS 313 HG3 -0.04 0.02 -0.09 -0.04 1.46 1.31 2d39A1 LYS 313 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2d39A1 LYS 313 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.62 2d39A1 LYS 313 HE2 -0.00 0.03 -0.12 -0.04 2.99 2.85 2d39A1 LYS 313 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 2d39A1 TYR 314 H 0.17 0.15 0.06 -0.55 8.29 8.11 2d39A1 TYR 314 HA -0.04 0.13 0.79 -0.75 4.56 4.68 2d39A1 TYR 314 HB2 0.23 0.12 0.04 -0.04 3.06 3.40 2d39A1 TYR 314 HB3 0.08 0.01 -0.02 -0.04 2.98 3.01 2d39A1 TYR 314 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.03 2d39A1 TYR 314 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 2d39A1 SER 315 H -0.10 0.14 0.10 -0.55 8.46 8.05 2d39A1 SER 315 HA 0.03 0.31 0.75 -0.75 4.49 4.82 2d39A1 SER 315 HB2 -0.05 -0.05 0.04 -0.04 3.95 3.84 2d39A1 SER 315 HB3 -0.05 -0.06 0.15 -0.04 3.93 3.93 2d39A1 TYR 316 H 0.15 0.68 0.33 -0.55 8.29 8.90 2d39A1 TYR 316 HA -0.03 0.00 0.96 -0.75 4.56 4.74 2d39A1 TYR 316 HB2 -0.02 0.07 -0.05 -0.04 3.06 3.01 2d39A1 TYR 316 HB3 -0.11 0.03 -0.05 -0.04 2.98 2.82 2d39A1 TYR 316 HD2 0.03 0.01 -0.34 -0.04 7.15 6.81 2d39A1 TYR 316 HE2 0.11 0.10 -0.09 -0.04 6.85 6.93 2d39A1 LYS 317 H -0.32 0.55 0.35 -0.55 8.42 8.45 2d39A1 LYS 317 HA -0.65 0.05 0.58 -0.75 4.32 3.55 2d39A1 LYS 317 HB2 -1.54 -0.13 -0.12 -0.04 1.87 0.05 2d39A1 LYS 317 HB3 -0.43 0.10 0.01 -0.04 1.79 1.43 2d39A1 LYS 317 HG2 -0.17 0.09 -0.05 -0.04 1.46 1.29 2d39A1 LYS 317 HG3 -0.36 -0.03 0.05 -0.04 1.46 1.07 2d39A1 LYS 317 HD2 -0.35 -0.06 0.00 -0.04 1.69 1.24 2d39A1 LYS 317 HD3 -0.18 0.00 -0.03 -0.04 1.68 1.43 2d39A1 LYS 317 HE2 0.14 -0.02 0.04 -0.04 2.99 3.10 2d39A1 LYS 317 HE3 0.08 -0.00 0.02 -0.04 2.99 3.04 2d39A1 VAL 318 H -0.12 0.32 0.24 -0.55 8.24 8.13 2d39A1 VAL 318 HA -0.02 0.28 0.94 -0.75 4.13 4.57 2d39A1 VAL 318 HB -0.16 -0.11 0.12 -0.04 2.12 1.93 2d39A1 VAL 318 HG13 -0.11 0.04 -0.08 -0.04 0.97 0.79 2d39A1 VAL 318 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.75 2d39A1 SER 319 H -0.08 0.54 0.37 -0.55 8.46 8.74 2d39A1 SER 319 HA -0.21 0.34 0.94 -0.75 4.49 4.80 2d39A1 SER 319 HB2 -0.15 -0.01 0.00 -0.04 3.95 3.76 2d39A1 SER 319 HB3 -0.08 0.02 -0.20 -0.04 3.93 3.62 2d39A1 GLU 320 H -0.26 0.50 0.30 -0.55 8.60 8.59 2d39A1 GLU 320 HA -0.25 0.42 0.92 -0.75 4.29 4.63 2d39A1 GLU 320 HB2 -0.23 -0.09 0.13 -0.04 2.09 1.86 2d39A1 GLU 320 HB3 -0.23 -0.00 0.03 -0.04 1.99 1.75 2d39A1 GLU 320 HG2 -0.16 0.10 0.18 -0.04 2.34 2.43 2d39A1 GLU 320 HG3 -0.15 -0.04 -0.26 -0.04 2.34 1.86 2d39A1 MET 321 H -0.44 0.47 0.36 -0.55 8.47 8.31 2d39A1 MET 321 HA -0.40 0.25 1.06 -0.75 4.52 4.67 2d39A1 MET 321 HB2 -1.22 -0.08 0.14 -0.04 2.15 0.94 2d39A1 MET 321 HB3 -0.61 0.06 0.07 -0.04 2.03 1.51 2d39A1 MET 321 HG2 -0.08 0.04 -0.08 -0.04 2.63 2.46 2d39A1 MET 321 HG3 -0.10 -0.05 -0.16 -0.04 2.56 2.20 2d39A1 MET 321 HE3 0.43 0.01 -0.06 -0.04 2.10 2.44 2d39A1 LYS 322 H -0.32 0.71 0.43 -0.55 8.42 8.69 2d39A1 LYS 322 HA -0.04 0.17 1.04 -0.75 4.32 4.73 2d39A1 LYS 322 HB2 0.13 -0.01 -0.27 -0.04 1.87 1.68 2d39A1 LYS 322 HB3 -0.16 -0.06 -0.33 -0.04 1.79 1.20 2d39A1 LYS 322 HG2 -0.44 0.15 -0.02 -0.04 1.46 1.11 2d39A1 LYS 322 HG3 -0.49 0.03 -0.24 -0.04 1.46 0.72 2d39A1 LYS 322 HD2 -0.90 -0.01 -0.18 -0.04 1.69 0.55 2d39A1 LYS 322 HD3 -0.31 -0.01 -0.18 -0.04 1.68 1.14 2d39A1 LYS 322 HE2 -0.23 0.01 -0.23 -0.04 2.99 2.50 2d39A1 LYS 322 HE3 -0.35 0.04 -0.26 -0.04 2.99 2.37 2d39A1 VAL 323 H 0.30 0.54 0.39 -0.55 8.24 8.92 2d39A1 VAL 323 HA 0.45 0.40 1.15 -0.75 4.13 5.39 2d39A1 VAL 323 HB 0.23 0.05 0.03 -0.04 2.12 2.39 2d39A1 VAL 323 HG13 0.35 -0.03 -0.27 -0.04 0.97 0.99 2d39A1 VAL 323 HG23 0.19 0.01 -0.01 -0.04 0.95 1.10 2d39A1 ARG 324 H 0.13 0.46 0.32 -0.55 8.46 8.82 2d39A1 ARG 324 HA -0.16 0.09 0.76 -0.75 4.34 4.28 2d39A1 ARG 324 HB2 -1.04 -0.06 -0.29 -0.04 1.90 0.46 2d39A1 ARG 324 HB3 -1.25 -0.04 -0.06 -0.04 1.80 0.40 2d39A1 ARG 324 HG2 -0.46 0.21 -0.04 -0.04 1.67 1.33 2d39A1 ARG 324 HG3 -0.45 0.04 0.13 -0.04 1.67 1.35 2d39A1 ARG 324 HD2 -0.58 0.01 -0.03 -0.04 3.22 2.58 2d39A1 ARG 324 HD3 -1.49 -0.03 -0.32 -0.04 3.22 1.33 2d39A1 PRO 325 HA -0.05 0.24 0.71 -0.51 4.44 4.83 2d39A1 PRO 325 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 2d39A1 PRO 325 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 2d39A1 PRO 325 HG2 -0.14 0.08 0.12 -0.04 2.03 2.05 2d39A1 PRO 325 HG3 -0.09 -0.04 0.10 -0.04 2.03 1.96 2d39A1 PRO 325 HD2 -0.19 0.14 0.32 -0.04 3.68 3.90 2d39A1 PRO 325 HD3 -0.09 0.10 0.21 -0.04 3.65 3.83 2d39A1 ALA 326 H -0.03 0.62 0.29 -0.55 8.40 8.74 2d39A1 ALA 326 HA -0.07 0.16 0.44 -0.75 4.34 4.12 2d39A1 ALA 326 HB3 0.00 0.00 0.03 -0.04 1.41 1.40