============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 15 0.840 28.441 13.948 -3.236 -99.200 -91.000 PHE 20 1.000 24.547 18.154 -3.936 -99.200 -91.000 TYR 28 0.840 7.525 9.703 9.206 -99.200 -91.000 TRP 43 1.040 12.403 15.725 -0.146 -99.200 -91.000 TRP6 43 1.020 11.359 17.077 1.473 -99.200 -91.000 PHE 46 1.000 15.861 21.452 4.038 -99.200 -91.000 HIS 53 0.900 26.502 21.167 10.535 -99.200 -91.000 TYR 59 0.840 39.226 22.672 8.527 -99.200 -91.000 TRP 63 1.040 40.428 23.167 12.581 -99.200 -91.000 TRP6 63 1.020 39.300 24.902 13.722 -99.200 -91.000 PHE 96 1.000 22.464 28.638 12.610 -99.200 -91.000 HIS 108 0.900 20.403 32.257 20.334 -99.200 -91.000 TYR 109 0.840 30.865 34.088 23.084 -99.200 -91.000 TYR 121 0.840 42.075 19.668 30.319 -99.200 -91.000 PHE 129 1.000 28.971 24.159 11.378 -99.200 -91.000 HIS 132 0.900 21.335 29.846 2.598 -99.200 -91.000 PHE 142 1.000 30.598 19.925 16.820 -99.200 -91.000 PHE 146 1.000 39.375 21.032 23.962 -99.200 -91.000 TYR 150 0.840 33.222 19.669 31.655 -99.200 -91.000 TYR 188 0.840 22.314 9.436 30.327 -99.200 -91.000 TYR 197 0.840 26.583 19.335 39.566 -99.200 -91.000 HIS 208 0.900 14.852 26.051 15.480 -99.200 -91.000 TYR 213 0.840 16.282 32.165 1.382 -99.200 -91.000 HIS 216 0.900 11.040 29.422 16.320 -99.200 -91.000 TYR 238 0.840 9.039 20.086 13.607 -99.200 -91.000 PHE 243 1.000 20.300 24.233 23.791 -99.200 -91.000 HIS 252 0.900 21.044 34.481 33.468 -99.200 -91.000 HIS 259 0.900 24.557 34.630 17.710 -99.200 -91.000 TYR 260 0.840 22.566 42.460 16.985 -99.200 -91.000 PHE 264 1.000 9.808 34.740 6.994 -99.200 -91.000 HIS 268 0.900 10.155 49.765 1.713 -99.200 -91.000 HIS 278 0.900 25.450 51.669 3.848 -99.200 -91.000 PHE 287 1.000 24.218 39.647 6.890 -99.200 -91.000 PHE 292 1.000 22.200 41.118 11.068 -99.200 -91.000 TRP 296 1.040 29.234 36.466 9.889 -99.200 -91.000 TRP6 296 1.020 27.427 34.985 9.517 -99.200 -91.000 TYR 305 0.840 28.550 47.548 12.964 -99.200 -91.000 TYR 321 0.840 16.772 36.307 17.818 -99.200 -91.000 TYR 331 0.840 30.940 22.871 34.957 -99.200 -91.000 PHE 335 1.000 26.263 16.176 21.624 -99.200 -91.000 HIS 337 0.900 22.204 15.009 13.981 -99.200 -91.000 TYR 355 0.840 26.902 15.802 15.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b6aA1 LYS 110 HA -0.04 -0.08 0.12 -0.75 4.32 3.58 1b6aA1 LYS 110 HB2 -0.02 0.09 0.07 -0.04 1.87 1.96 1b6aA1 LYS 110 HB3 -0.02 -0.21 0.15 -0.04 1.79 1.67 1b6aA1 LYS 110 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 1b6aA1 LYS 110 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1b6aA1 LYS 110 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1b6aA1 LYS 110 HD3 -0.02 0.03 0.03 -0.04 1.68 1.67 1b6aA1 LYS 110 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1b6aA1 LYS 110 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1b6aA1 VAL 111 H -0.03 0.03 0.09 -0.55 8.24 7.78 1b6aA1 VAL 111 HA -0.05 0.18 0.78 -0.75 4.13 4.29 1b6aA1 VAL 111 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 1b6aA1 VAL 111 HG13 -0.01 0.03 0.08 -0.04 0.97 1.02 1b6aA1 VAL 111 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 1b6aA1 GLN 112 H -0.02 0.10 0.08 -0.55 8.47 8.08 1b6aA1 GLN 112 HA -0.01 0.04 0.56 -0.75 4.36 4.19 1b6aA1 GLN 112 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 1b6aA1 GLN 112 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1b6aA1 GLN 112 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1b6aA1 GLN 112 HG3 -0.00 0.25 -0.11 -0.04 2.39 2.49 1b6aA1 GLN 112 HE21 0.01 0.48 0.07 -0.04 6.97 7.49 1b6aA1 GLN 112 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 1b6aA1 THR 113 H -0.02 -0.10 0.12 -0.55 8.28 7.74 1b6aA1 THR 113 HA -0.01 0.16 0.43 -0.75 4.39 4.21 1b6aA1 THR 113 HB -0.01 -0.08 0.05 -0.04 4.32 4.24 1b6aA1 THR 113 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.18 1b6aA1 ASP 114 H 0.00 0.07 0.07 -0.55 8.40 7.99 1b6aA1 ASP 114 HA 0.03 0.04 0.12 -0.75 4.63 4.06 1b6aA1 ASP 114 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1b6aA1 ASP 114 HB3 0.04 -0.00 -0.00 -0.04 2.70 2.69 1b6aA1 PRO 115 HA -0.01 0.21 0.63 -0.51 4.44 4.76 1b6aA1 PRO 115 HB2 -0.07 0.07 -0.01 -0.04 2.28 2.22 1b6aA1 PRO 115 HB3 0.13 0.03 0.09 -0.04 2.02 2.23 1b6aA1 PRO 115 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1b6aA1 PRO 115 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 1b6aA1 PRO 115 HD2 -0.00 -0.02 0.10 -0.04 3.68 3.72 1b6aA1 PRO 115 HD3 0.03 0.07 0.02 -0.04 3.65 3.73 1b6aA1 PRO 116 HA -0.07 -0.10 0.24 -0.51 4.44 4.01 1b6aA1 PRO 116 HB2 -0.14 0.02 -0.08 -0.04 2.28 2.04 1b6aA1 PRO 116 HB3 -0.05 0.02 0.03 -0.04 2.02 1.97 1b6aA1 PRO 116 HG2 -0.23 0.02 0.01 -0.04 2.03 1.79 1b6aA1 PRO 116 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 1b6aA1 PRO 116 HD2 -0.97 0.06 0.06 -0.04 3.68 2.78 1b6aA1 PRO 116 HD3 -0.13 0.20 0.19 -0.04 3.65 3.86 1b6aA1 SER 117 H -0.05 -0.22 0.23 -0.55 8.46 7.88 1b6aA1 SER 117 HA -0.06 0.16 0.55 -0.75 4.49 4.39 1b6aA1 SER 117 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.94 1b6aA1 SER 117 HB3 -0.05 0.12 -0.08 -0.04 3.93 3.88 1b6aA1 VAL 118 H -0.02 -0.19 0.17 -0.55 8.24 7.65 1b6aA1 VAL 118 HA -0.01 0.18 0.59 -0.75 4.13 4.13 1b6aA1 VAL 118 HB -0.00 -0.08 0.06 -0.04 2.12 2.05 1b6aA1 VAL 118 HG13 -0.00 0.09 -0.20 -0.04 0.97 0.81 1b6aA1 VAL 118 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1b6aA1 PRO 119 HA 0.02 0.16 0.54 -0.51 4.44 4.65 1b6aA1 PRO 119 HB2 0.04 -0.21 -0.04 -0.04 2.28 2.03 1b6aA1 PRO 119 HB3 0.01 0.13 0.05 -0.04 2.02 2.17 1b6aA1 PRO 119 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 1b6aA1 PRO 119 HG3 0.00 0.17 0.15 -0.04 2.03 2.31 1b6aA1 PRO 119 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 1b6aA1 PRO 119 HD3 -0.00 0.30 0.36 -0.04 3.65 4.26 1b6aA1 ILE 120 H 0.05 0.67 0.31 -0.55 8.25 8.73 1b6aA1 ILE 120 HA 0.18 0.05 0.27 -0.75 4.18 3.93 1b6aA1 ILE 120 HB 0.02 0.03 0.12 -0.04 1.89 2.02 1b6aA1 ILE 120 HG12 0.05 0.20 0.10 -0.04 1.49 1.79 1b6aA1 ILE 120 HG13 0.05 -0.05 -0.08 -0.04 1.21 1.09 1b6aA1 ILE 120 HG23 0.27 0.01 -0.03 -0.04 0.93 1.14 1b6aA1 ILE 120 HD13 0.11 0.00 -0.09 -0.04 0.88 0.87 1b6aA1 CYS 121 H 0.12 0.15 -0.24 -0.55 8.50 7.99 1b6aA1 CYS 121 HA 0.52 0.10 0.39 -0.75 4.58 4.83 1b6aA1 CYS 121 HB2 0.20 0.03 0.02 -0.04 2.97 3.17 1b6aA1 CYS 121 HB3 0.18 0.01 0.04 -0.04 2.97 3.15 1b6aA1 ASP 122 H 0.09 0.34 -0.39 -0.55 8.40 7.89 1b6aA1 ASP 122 HA 0.04 0.10 0.66 -0.75 4.63 4.68 1b6aA1 ASP 122 HB2 0.02 0.11 0.01 -0.04 2.71 2.81 1b6aA1 ASP 122 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1b6aA1 LEU 123 H 0.08 0.26 -0.29 -0.55 8.37 7.88 1b6aA1 LEU 123 HA -0.12 0.26 0.56 -0.75 4.35 4.30 1b6aA1 LEU 123 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 1b6aA1 LEU 123 HB3 -0.35 -0.07 0.01 -0.04 1.64 1.19 1b6aA1 LEU 123 HG 0.02 0.11 -0.23 -0.04 1.64 1.50 1b6aA1 LEU 123 HD13 0.05 -0.05 -0.07 -0.04 0.93 0.82 1b6aA1 LEU 123 HD23 -0.06 0.01 -0.34 -0.04 0.89 0.46 1b6aA1 TYR 124 H 0.14 0.26 -0.39 -0.55 8.29 7.75 1b6aA1 TYR 124 HA -0.07 0.14 0.77 -0.75 4.56 4.65 1b6aA1 TYR 124 HB2 -0.31 0.01 0.08 -0.04 3.06 2.80 1b6aA1 TYR 124 HB3 -0.40 -0.01 0.08 -0.04 2.98 2.61 1b6aA1 TYR 124 HD2 0.09 0.08 0.02 -0.04 7.15 7.30 1b6aA1 TYR 124 HE2 0.07 -0.05 -0.00 -0.04 6.85 6.82 1b6aA1 PRO 125 HA 0.01 0.22 0.23 -0.51 4.44 4.39 1b6aA1 PRO 125 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1b6aA1 PRO 125 HB3 -0.01 0.12 0.07 -0.04 2.02 2.16 1b6aA1 PRO 125 HG2 -0.03 -0.07 0.02 -0.04 2.03 1.92 1b6aA1 PRO 125 HG3 -0.04 0.08 0.02 -0.04 2.03 2.05 1b6aA1 PRO 125 HD2 -0.04 0.03 0.06 -0.04 3.68 3.68 1b6aA1 PRO 125 HD3 -0.08 0.37 -0.33 -0.04 3.65 3.57 1b6aA1 ASN 126 H -0.04 0.10 -0.24 -0.55 8.53 7.81 1b6aA1 ASN 126 HA -0.03 0.08 0.53 -0.75 4.76 4.59 1b6aA1 ASN 126 HB2 -0.06 -0.03 -0.12 -0.04 2.88 2.64 1b6aA1 ASN 126 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 1b6aA1 ASN 126 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 1b6aA1 ASN 126 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1b6aA1 GLY 127 H -0.19 0.56 -0.22 -0.55 8.43 8.03 1b6aA1 GLY 127 HA2 -0.26 0.08 0.23 -0.51 4.01 3.55 1b6aA1 GLY 127 HA3 -0.06 0.04 0.19 -0.51 4.01 3.67 1b6aA1 VAL 128 H -0.31 0.05 -0.29 -0.55 8.24 7.13 1b6aA1 VAL 128 HA -0.13 0.13 0.84 -0.75 4.13 4.22 1b6aA1 VAL 128 HB -0.10 -0.06 0.03 -0.04 2.12 1.95 1b6aA1 VAL 128 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1b6aA1 VAL 128 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 1b6aA1 PHE 129 H 0.06 0.13 0.07 -0.55 8.34 8.05 1b6aA1 PHE 129 HA -0.56 0.20 0.73 -0.75 4.62 4.24 1b6aA1 PHE 129 HB2 -0.08 -0.02 -0.07 -0.04 3.15 2.94 1b6aA1 PHE 129 HB3 -0.22 0.11 -0.19 -0.04 3.06 2.72 1b6aA1 PHE 129 HD2 -0.14 0.04 -0.08 -0.04 7.28 7.05 1b6aA1 PHE 129 HE2 0.08 0.07 -0.22 -0.04 7.38 7.28 1b6aA1 PHE 129 HZ 0.05 -0.00 -0.05 -0.04 7.32 7.27 1b6aA1 PRO 130 HA -0.05 -0.03 0.33 -0.51 4.44 4.18 1b6aA1 PRO 130 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.27 1b6aA1 PRO 130 HB3 -0.01 0.00 0.07 -0.04 2.02 2.05 1b6aA1 PRO 130 HG2 -0.06 0.02 0.07 -0.04 2.03 2.02 1b6aA1 PRO 130 HG3 -0.12 0.03 0.07 -0.04 2.03 1.97 1b6aA1 PRO 130 HD2 -0.29 0.11 0.13 -0.04 3.68 3.59 1b6aA1 PRO 130 HD3 -1.36 0.17 0.20 -0.04 3.65 2.61 1b6aA1 LYS 131 H -0.02 0.03 0.15 -0.55 8.42 8.04 1b6aA1 LYS 131 HA -0.01 0.02 0.58 -0.75 4.32 4.17 1b6aA1 LYS 131 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 1b6aA1 LYS 131 HB3 -0.05 0.04 0.01 -0.04 1.79 1.75 1b6aA1 LYS 131 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1b6aA1 LYS 131 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1b6aA1 LYS 131 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1b6aA1 LYS 131 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.55 1b6aA1 LYS 131 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1b6aA1 LYS 131 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1b6aA1 GLY 132 H -0.06 -0.02 0.03 -0.55 8.43 7.84 1b6aA1 GLY 132 HA2 -0.07 0.23 0.65 -0.51 4.01 4.31 1b6aA1 GLY 132 HA3 -0.10 0.03 0.23 -0.51 4.01 3.67 1b6aA1 GLN 133 H -0.13 0.32 0.13 -0.55 8.47 8.24 1b6aA1 GLN 133 HA -0.09 0.07 0.52 -0.75 4.36 4.11 1b6aA1 GLN 133 HB2 -0.12 0.03 0.09 -0.04 2.15 2.11 1b6aA1 GLN 133 HB3 -0.15 -0.08 0.21 -0.04 2.02 1.96 1b6aA1 GLN 133 HG2 -0.11 0.09 -0.32 -0.04 2.40 2.03 1b6aA1 GLN 133 HG3 -0.09 0.01 -0.02 -0.04 2.39 2.25 1b6aA1 GLN 133 HE21 -0.08 0.00 -0.06 -0.04 6.97 6.80 1b6aA1 GLN 133 HE22 -0.08 0.03 -0.07 -0.04 7.69 7.53 1b6aA1 GLU 134 H -0.10 0.17 0.18 -0.55 8.60 8.31 1b6aA1 GLU 134 HA -0.16 0.22 0.89 -0.75 4.29 4.49 1b6aA1 GLU 134 HB2 -0.09 -0.03 0.07 -0.04 2.09 2.00 1b6aA1 GLU 134 HB3 -0.13 -0.01 -0.08 -0.04 1.99 1.72 1b6aA1 GLU 134 HG2 -0.14 -0.04 -0.19 -0.04 2.34 1.93 1b6aA1 GLU 134 HG3 -0.10 0.17 -0.17 -0.04 2.34 2.20 1b6aA1 CYS 135 H -0.22 0.58 0.31 -0.55 8.50 8.62 1b6aA1 CYS 135 HA -0.12 0.12 0.95 -0.75 4.58 4.78 1b6aA1 CYS 135 HB2 -0.21 -0.02 0.04 -0.04 2.97 2.74 1b6aA1 CYS 135 HB3 -0.14 0.15 -0.00 -0.04 2.97 2.95 1b6aA1 GLU 136 H -0.10 0.10 0.15 -0.55 8.60 8.20 1b6aA1 GLU 136 HA -0.14 0.04 0.79 -0.75 4.29 4.23 1b6aA1 GLU 136 HB2 -0.04 0.02 0.06 -0.04 2.09 2.08 1b6aA1 GLU 136 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 1b6aA1 GLU 136 HG2 -0.05 0.02 0.08 -0.04 2.34 2.35 1b6aA1 GLU 136 HG3 -0.06 -0.03 0.11 -0.04 2.34 2.32 1b6aA1 TYR 137 H -0.01 0.06 0.16 -0.55 8.29 7.95 1b6aA1 TYR 137 HA -0.05 0.19 0.53 -0.75 4.56 4.48 1b6aA1 TYR 137 HB2 -0.03 -0.07 0.12 -0.04 3.06 3.04 1b6aA1 TYR 137 HB3 -0.04 0.14 0.03 -0.04 2.98 3.08 1b6aA1 TYR 137 HD2 -0.05 0.12 0.05 -0.04 7.15 7.23 1b6aA1 TYR 137 HE2 -0.06 0.06 -0.16 -0.04 6.85 6.65 1b6aA1 PRO 138 HA 0.02 0.10 0.25 -0.51 4.44 4.30 1b6aA1 PRO 138 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 1b6aA1 PRO 138 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 1b6aA1 PRO 138 HG2 0.04 -0.11 -0.06 -0.04 2.03 1.86 1b6aA1 PRO 138 HG3 0.02 0.28 -0.09 -0.04 2.03 2.21 1b6aA1 PRO 138 HD2 0.23 -0.08 0.16 -0.04 3.68 3.95 1b6aA1 PRO 138 HD3 0.05 0.30 0.13 -0.04 3.65 4.09 1b6aA1 GLU 153 HA 0.02 0.05 0.22 -0.75 4.29 3.82 1b6aA1 GLU 153 HB2 0.01 -0.17 0.19 -0.04 2.09 2.08 1b6aA1 GLU 153 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 1b6aA1 GLU 153 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1b6aA1 GLU 153 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1b6aA1 GLU 154 H 0.02 0.19 0.15 -0.55 8.60 8.40 1b6aA1 GLU 154 HA 0.02 0.10 0.28 -0.75 4.29 3.95 1b6aA1 GLU 154 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1b6aA1 GLU 154 HB3 0.02 0.00 0.15 -0.04 1.99 2.13 1b6aA1 GLU 154 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 1b6aA1 GLU 154 HG3 0.02 0.02 0.04 -0.04 2.34 2.39 1b6aA1 LYS 155 H 0.03 0.15 -0.01 -0.55 8.42 8.03 1b6aA1 LYS 155 HA 0.05 0.10 0.49 -0.75 4.32 4.21 1b6aA1 LYS 155 HB2 0.03 0.04 0.06 -0.04 1.87 1.97 1b6aA1 LYS 155 HB3 0.05 0.05 -0.07 -0.04 1.79 1.78 1b6aA1 LYS 155 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 1b6aA1 LYS 155 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 1b6aA1 LYS 155 HD2 0.02 0.03 0.08 -0.04 1.69 1.78 1b6aA1 LYS 155 HD3 0.03 0.14 0.06 -0.04 1.68 1.86 1b6aA1 LYS 155 HE2 0.00 -0.02 0.04 -0.04 2.99 2.98 1b6aA1 LYS 155 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1b6aA1 LYS 156 H 0.03 0.18 -0.28 -0.55 8.42 7.80 1b6aA1 LYS 156 HA 0.05 0.03 0.42 -0.75 4.32 4.07 1b6aA1 LYS 156 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 1b6aA1 LYS 156 HB3 0.03 0.13 0.02 -0.04 1.79 1.93 1b6aA1 LYS 156 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.41 1b6aA1 LYS 156 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1b6aA1 LYS 156 HD2 0.02 0.00 -0.00 -0.04 1.69 1.66 1b6aA1 LYS 156 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1b6aA1 LYS 156 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1b6aA1 LYS 156 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1b6aA1 ALA 157 H 0.04 0.48 -0.18 -0.55 8.40 8.19 1b6aA1 ALA 157 HA 0.04 0.04 0.51 -0.75 4.34 4.18 1b6aA1 ALA 157 HB3 0.03 0.04 0.10 -0.04 1.41 1.55 1b6aA1 LEU 158 H 0.06 0.45 -0.13 -0.55 8.37 8.20 1b6aA1 LEU 158 HA 0.06 0.03 0.43 -0.75 4.35 4.12 1b6aA1 LEU 158 HB2 0.06 0.10 0.17 -0.04 1.64 1.93 1b6aA1 LEU 158 HB3 0.08 0.04 0.16 -0.04 1.64 1.88 1b6aA1 LEU 158 HG 0.10 -0.00 -0.02 -0.04 1.64 1.68 1b6aA1 LEU 158 HD13 0.05 -0.00 0.05 -0.04 0.93 0.98 1b6aA1 LEU 158 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 1b6aA1 ASP 159 H 0.11 0.67 -0.08 -0.55 8.40 8.56 1b6aA1 ASP 159 HA 0.37 0.02 0.57 -0.75 4.63 4.83 1b6aA1 ASP 159 HB2 0.10 0.11 0.18 -0.04 2.71 3.07 1b6aA1 ASP 159 HB3 0.12 0.09 0.13 -0.04 2.70 3.00 1b6aA1 GLN 160 H 0.12 0.59 -0.08 -0.55 8.47 8.55 1b6aA1 GLN 160 HA 0.14 -0.02 0.44 -0.75 4.36 4.17 1b6aA1 GLN 160 HB2 0.07 -0.01 0.15 -0.04 2.15 2.32 1b6aA1 GLN 160 HB3 0.06 0.14 0.21 -0.04 2.02 2.39 1b6aA1 GLN 160 HG2 0.04 -0.03 0.01 -0.04 2.40 2.39 1b6aA1 GLN 160 HG3 0.04 0.01 -0.15 -0.04 2.39 2.24 1b6aA1 GLN 160 HE21 0.07 -0.00 0.04 -0.04 6.97 7.03 1b6aA1 GLN 160 HE22 0.08 0.02 0.05 -0.04 7.69 7.79 1b6aA1 ALA 161 H 0.07 0.41 -0.31 -0.55 8.40 8.03 1b6aA1 ALA 161 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1b6aA1 ALA 161 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1b6aA1 SER 162 H 0.02 0.45 -0.30 -0.55 8.46 8.09 1b6aA1 SER 162 HA -0.28 0.14 0.88 -0.75 4.49 4.48 1b6aA1 SER 162 HB2 -0.25 0.13 0.18 -0.04 3.95 3.97 1b6aA1 SER 162 HB3 -1.15 -0.11 0.25 -0.04 3.93 2.88 1b6aA1 GLU 163 H -0.06 0.52 -0.33 -0.55 8.60 8.18 1b6aA1 GLU 163 HA 0.12 0.00 0.28 -0.75 4.29 3.93 1b6aA1 GLU 163 HB2 0.09 0.16 0.21 -0.04 2.09 2.51 1b6aA1 GLU 163 HB3 0.02 0.01 0.07 -0.04 1.99 2.06 1b6aA1 GLU 163 HG2 0.08 0.02 0.01 -0.04 2.34 2.41 1b6aA1 GLU 163 HG3 0.10 -0.03 -0.05 -0.04 2.34 2.32 1b6aA1 GLU 164 H -0.11 0.17 -0.22 -0.55 8.60 7.90 1b6aA1 GLU 164 HA 0.00 0.11 0.52 -0.75 4.29 4.17 1b6aA1 GLU 164 HB2 -0.08 0.01 0.09 -0.04 2.09 2.07 1b6aA1 GLU 164 HB3 -0.04 0.04 0.06 -0.04 1.99 2.01 1b6aA1 GLU 164 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1b6aA1 GLU 164 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 1b6aA1 ILE 165 H -0.33 0.24 -0.19 -0.55 8.25 7.42 1b6aA1 ILE 165 HA -0.13 0.08 0.47 -0.75 4.18 3.84 1b6aA1 ILE 165 HB -0.87 0.15 0.22 -0.04 1.89 1.35 1b6aA1 ILE 165 HG12 -0.16 0.03 0.05 -0.04 1.49 1.36 1b6aA1 ILE 165 HG13 -0.24 -0.09 0.07 -0.04 1.21 0.92 1b6aA1 ILE 165 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1b6aA1 ILE 165 HD13 -0.25 0.00 0.08 -0.04 0.88 0.67 1b6aA1 TRP 166 H -0.42 0.45 -0.03 -0.55 7.97 7.43 1b6aA1 TRP 166 HA 0.24 0.00 0.24 -0.75 4.62 4.35 1b6aA1 TRP 166 HB2 0.06 0.10 0.05 -0.04 3.23 3.40 1b6aA1 TRP 166 HB3 0.05 -0.05 0.03 -0.04 3.23 3.22 1b6aA1 TRP 166 HD1 0.03 -0.01 -0.09 -0.04 7.22 7.11 1b6aA1 TRP 166 HE1 0.03 0.16 0.05 -0.04 10.20 10.40 1b6aA1 TRP 166 HE3 0.10 -0.02 -0.11 -0.04 7.59 7.51 1b6aA1 TRP 166 HZ2 0.03 -0.01 0.07 -0.04 7.44 7.49 1b6aA1 TRP 166 HZ3 -0.02 0.05 -0.06 -0.04 7.13 7.05 1b6aA1 TRP 166 HH2 0.02 0.07 0.01 -0.04 7.19 7.26 1b6aA1 ASN 167 H 0.19 0.55 -0.20 -0.55 8.53 8.52 1b6aA1 ASN 167 HA 0.22 -0.01 0.46 -0.75 4.76 4.68 1b6aA1 ASN 167 HB2 0.14 0.17 0.20 -0.04 2.88 3.34 1b6aA1 ASN 167 HB3 0.12 0.12 0.15 -0.04 2.79 3.14 1b6aA1 ASN 167 HD21 0.23 0.72 0.22 -0.04 7.03 8.16 1b6aA1 ASN 167 HD22 0.19 -0.06 0.03 -0.04 7.74 7.86 1b6aA1 ASP 168 H 0.05 0.42 -0.22 -0.55 8.40 8.11 1b6aA1 ASP 168 HA -0.09 0.03 0.56 -0.75 4.63 4.37 1b6aA1 ASP 168 HB2 -0.15 0.11 0.25 -0.04 2.71 2.88 1b6aA1 ASP 168 HB3 -0.19 0.03 0.09 -0.04 2.70 2.59 1b6aA1 PHE 169 H 0.17 0.52 -0.04 -0.55 8.34 8.44 1b6aA1 PHE 169 HA 0.02 0.04 0.32 -0.75 4.62 4.24 1b6aA1 PHE 169 HB2 0.16 0.14 0.12 -0.04 3.15 3.53 1b6aA1 PHE 169 HB3 0.06 -0.07 -0.13 -0.04 3.06 2.88 1b6aA1 PHE 169 HD2 0.16 0.04 -0.22 -0.04 7.28 7.22 1b6aA1 PHE 169 HE2 0.09 0.10 -0.06 -0.04 7.38 7.47 1b6aA1 PHE 169 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 1b6aA1 ARG 170 H 0.19 0.61 -0.19 -0.55 8.46 8.52 1b6aA1 ARG 170 HA 0.06 0.02 0.45 -0.75 4.34 4.12 1b6aA1 ARG 170 HB2 0.15 0.04 0.05 -0.04 1.90 2.10 1b6aA1 ARG 170 HB3 0.08 0.14 -0.20 -0.04 1.80 1.78 1b6aA1 ARG 170 HG2 0.05 -0.05 0.02 -0.04 1.67 1.65 1b6aA1 ARG 170 HG3 0.15 0.03 0.00 -0.04 1.67 1.82 1b6aA1 ARG 170 HD2 0.16 -0.04 -0.23 -0.04 3.22 3.07 1b6aA1 ARG 170 HD3 0.07 0.13 -0.40 -0.04 3.22 2.98 1b6aA1 GLU 171 H -0.20 0.56 -0.16 -0.55 8.60 8.26 1b6aA1 GLU 171 HA -0.66 0.02 0.52 -0.75 4.29 3.41 1b6aA1 GLU 171 HB2 -1.54 0.08 0.11 -0.04 2.09 0.70 1b6aA1 GLU 171 HB3 -0.46 0.10 0.17 -0.04 1.99 1.76 1b6aA1 GLU 171 HG2 -0.40 -0.04 -0.15 -0.04 2.34 1.71 1b6aA1 GLU 171 HG3 -1.15 -0.05 -0.03 -0.04 2.34 1.07 1b6aA1 ALA 172 H -0.12 0.54 -0.15 -0.55 8.40 8.12 1b6aA1 ALA 172 HA -0.05 0.01 0.28 -0.75 4.34 3.83 1b6aA1 ALA 172 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.29 1b6aA1 ALA 173 H 0.02 0.55 -0.27 -0.55 8.40 8.16 1b6aA1 ALA 173 HA 0.06 -0.06 0.42 -0.75 4.34 4.01 1b6aA1 ALA 173 HB3 0.02 0.03 -0.00 -0.04 1.41 1.42 1b6aA1 GLU 174 H -0.01 0.63 -0.16 -0.55 8.60 8.51 1b6aA1 GLU 174 HA 0.06 0.01 0.62 -0.75 4.29 4.23 1b6aA1 GLU 174 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 1b6aA1 GLU 174 HB3 0.02 0.10 0.17 -0.04 1.99 2.24 1b6aA1 GLU 174 HG2 0.26 0.02 0.02 -0.04 2.34 2.60 1b6aA1 GLU 174 HG3 0.15 -0.06 -0.10 -0.04 2.34 2.29 1b6aA1 ALA 175 H 0.02 0.53 -0.18 -0.55 8.40 8.23 1b6aA1 ALA 175 HA 0.08 0.00 0.44 -0.75 4.34 4.11 1b6aA1 ALA 175 HB3 0.05 0.04 0.00 -0.04 1.41 1.46 1b6aA1 HIS 176 H 0.18 0.51 -0.20 -0.55 8.41 8.36 1b6aA1 HIS 176 HA 0.29 -0.04 0.37 -0.75 4.63 4.50 1b6aA1 HIS 176 HB2 -0.01 0.07 0.13 -0.04 3.26 3.41 1b6aA1 HIS 176 HB3 0.01 0.13 0.16 -0.04 3.20 3.46 1b6aA1 HIS 176 HD2 -0.51 -0.07 -0.09 -0.04 6.97 6.26 1b6aA1 HIS 176 HE1 0.03 -0.04 -0.18 -0.04 7.75 7.52 1b6aA1 ARG 177 H 0.16 0.72 -0.10 -0.55 8.46 8.69 1b6aA1 ARG 177 HA 0.13 -0.05 0.37 -0.75 4.34 4.04 1b6aA1 ARG 177 HB2 0.08 0.15 0.18 -0.04 1.90 2.26 1b6aA1 ARG 177 HB3 0.05 -0.11 -0.01 -0.04 1.80 1.69 1b6aA1 ARG 177 HG2 0.01 -0.15 -0.02 -0.04 1.67 1.46 1b6aA1 ARG 177 HG3 0.05 0.17 0.01 -0.04 1.67 1.85 1b6aA1 ARG 177 HD2 0.01 -0.17 0.04 -0.04 3.22 3.06 1b6aA1 ARG 177 HD3 -0.03 0.27 -0.01 -0.04 3.22 3.42 1b6aA1 GLN 178 H 0.11 0.59 -0.16 -0.55 8.47 8.46 1b6aA1 GLN 178 HA 0.08 0.00 0.52 -0.75 4.36 4.22 1b6aA1 GLN 178 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 1b6aA1 GLN 178 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 1b6aA1 GLN 178 HG2 0.08 -0.08 0.01 -0.04 2.40 2.37 1b6aA1 GLN 178 HG3 0.10 0.26 0.09 -0.04 2.39 2.80 1b6aA1 GLN 178 HE21 0.11 -0.00 -0.02 -0.04 6.97 7.02 1b6aA1 GLN 178 HE22 0.15 0.01 -0.00 -0.04 7.69 7.80 1b6aA1 VAL 179 H 0.13 0.70 -0.06 -0.55 8.24 8.47 1b6aA1 VAL 179 HA 0.17 0.02 0.40 -0.75 4.13 3.96 1b6aA1 VAL 179 HB 0.20 0.09 0.11 -0.04 2.12 2.49 1b6aA1 VAL 179 HG13 -0.22 -0.03 -0.13 -0.04 0.97 0.56 1b6aA1 VAL 179 HG23 0.10 0.03 -0.10 -0.04 0.95 0.94 1b6aA1 ARG 180 H 0.18 0.71 -0.09 -0.55 8.46 8.71 1b6aA1 ARG 180 HA 0.10 -0.03 0.37 -0.75 4.34 4.02 1b6aA1 ARG 180 HB2 0.05 -0.07 0.03 -0.04 1.90 1.87 1b6aA1 ARG 180 HB3 0.37 0.05 0.07 -0.04 1.80 2.25 1b6aA1 ARG 180 HG2 0.09 0.22 0.15 -0.04 1.67 2.09 1b6aA1 ARG 180 HG3 -0.05 -0.09 -0.14 -0.04 1.67 1.35 1b6aA1 ARG 180 HD2 0.37 -0.06 -0.09 -0.04 3.22 3.41 1b6aA1 ARG 180 HD3 0.39 0.09 -0.21 -0.04 3.22 3.45 1b6aA1 LYS 181 H 0.06 0.57 -0.15 -0.55 8.42 8.34 1b6aA1 LYS 181 HA -0.03 -0.02 0.50 -0.75 4.32 4.02 1b6aA1 LYS 181 HB2 0.03 0.03 0.15 -0.04 1.87 2.04 1b6aA1 LYS 181 HB3 0.08 0.13 0.14 -0.04 1.79 2.10 1b6aA1 LYS 181 HG2 0.06 0.03 -0.16 -0.04 1.46 1.35 1b6aA1 LYS 181 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1b6aA1 LYS 181 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1b6aA1 LYS 181 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1b6aA1 LYS 181 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1b6aA1 LYS 181 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1b6aA1 TYR 182 H 0.19 0.48 -0.20 -0.55 8.29 8.21 1b6aA1 TYR 182 HA 0.06 0.02 0.51 -0.75 4.56 4.40 1b6aA1 TYR 182 HB2 0.11 0.02 0.17 -0.04 3.06 3.31 1b6aA1 TYR 182 HB3 0.10 0.18 0.26 -0.04 2.98 3.47 1b6aA1 TYR 182 HD2 0.25 0.02 0.06 -0.04 7.15 7.44 1b6aA1 TYR 182 HE2 0.20 0.01 -0.02 -0.04 6.85 7.00 1b6aA1 VAL 183 H -0.10 0.64 0.00 -0.55 8.24 8.23 1b6aA1 VAL 183 HA -1.89 -0.03 0.33 -0.75 4.13 1.78 1b6aA1 VAL 183 HB -0.16 0.12 0.14 -0.04 2.12 2.18 1b6aA1 VAL 183 HG13 -0.48 -0.03 -0.11 -0.04 0.97 0.31 1b6aA1 VAL 183 HG23 -0.15 0.04 0.01 -0.04 0.95 0.81 1b6aA1 MET 184 H -0.24 0.58 -0.21 -0.55 8.47 8.06 1b6aA1 MET 184 HA -0.18 -0.03 0.37 -0.75 4.52 3.93 1b6aA1 MET 184 HB2 -0.12 0.13 0.12 -0.04 2.15 2.24 1b6aA1 MET 184 HB3 -0.09 -0.05 0.07 -0.04 2.03 1.92 1b6aA1 MET 184 HG2 -0.11 -0.07 0.02 -0.04 2.63 2.42 1b6aA1 MET 184 HG3 -0.25 0.19 0.07 -0.04 2.56 2.53 1b6aA1 MET 184 HE3 -0.84 -0.02 -0.09 -0.04 2.10 1.10 1b6aA1 SER 185 H -0.24 0.40 -0.41 -0.55 8.46 7.66 1b6aA1 SER 185 HA -0.01 0.02 0.53 -0.75 4.49 4.28 1b6aA1 SER 185 HB2 0.08 -0.11 0.13 -0.04 3.95 4.01 1b6aA1 SER 185 HB3 0.03 0.05 0.16 -0.04 3.93 4.13 1b6aA1 TRP 186 H -0.64 0.32 -0.17 -0.55 7.97 6.93 1b6aA1 TRP 186 HA -0.00 0.22 0.98 -0.75 4.62 5.06 1b6aA1 TRP 186 HB2 -0.06 -0.10 0.04 -0.04 3.23 3.07 1b6aA1 TRP 186 HB3 -0.07 -0.00 -0.13 -0.04 3.23 2.99 1b6aA1 TRP 186 HD1 -0.51 -0.00 -0.06 -0.04 7.22 6.61 1b6aA1 TRP 186 HE1 -2.46 -0.04 -0.26 -0.04 10.20 7.40 1b6aA1 TRP 186 HE3 -0.04 -0.04 -0.54 -0.04 7.59 6.92 1b6aA1 TRP 186 HZ2 -0.19 -0.00 -0.21 -0.04 7.44 6.99 1b6aA1 TRP 186 HZ3 -0.02 -0.13 -0.04 -0.04 7.13 6.90 1b6aA1 TRP 186 HH2 -0.06 0.09 0.07 -0.04 7.19 7.25 1b6aA1 ILE 187 H -0.43 0.48 0.10 -0.55 8.25 7.85 1b6aA1 ILE 187 HA 0.32 -0.06 0.40 -0.75 4.18 4.08 1b6aA1 ILE 187 HB -0.51 0.03 0.09 -0.04 1.89 1.45 1b6aA1 ILE 187 HG12 0.25 -0.01 -0.21 -0.04 1.49 1.47 1b6aA1 ILE 187 HG13 0.17 -0.06 0.00 -0.04 1.21 1.27 1b6aA1 ILE 187 HG23 -0.04 0.02 0.02 -0.04 0.93 0.88 1b6aA1 ILE 187 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1b6aA1 LYS 188 H 0.20 0.13 0.22 -0.55 8.42 8.43 1b6aA1 LYS 188 HA -0.22 0.16 0.71 -0.75 4.32 4.21 1b6aA1 LYS 188 HB2 0.05 -0.07 -0.01 -0.04 1.87 1.79 1b6aA1 LYS 188 HB3 -0.09 0.04 0.01 -0.04 1.79 1.70 1b6aA1 LYS 188 HG2 0.13 0.16 -0.67 -0.04 1.46 1.04 1b6aA1 LYS 188 HG3 0.06 -0.08 -0.09 -0.04 1.46 1.32 1b6aA1 LYS 188 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.53 1b6aA1 LYS 188 HD3 0.08 0.15 0.08 -0.04 1.68 1.94 1b6aA1 LYS 188 HE2 0.06 -0.09 -0.01 -0.04 2.99 2.90 1b6aA1 LYS 188 HE3 0.10 -0.06 0.00 -0.04 2.99 2.99 1b6aA1 PRO 189 HA -0.06 0.04 0.27 -0.51 4.44 4.19 1b6aA1 PRO 189 HB2 -0.08 -0.00 -0.07 -0.04 2.28 2.09 1b6aA1 PRO 189 HB3 -0.09 -0.15 -0.44 -0.04 2.02 1.30 1b6aA1 PRO 189 HG2 -0.24 0.03 0.03 -0.04 2.03 1.82 1b6aA1 PRO 189 HG3 -0.58 0.03 -0.05 -0.04 2.03 1.39 1b6aA1 PRO 189 HD2 -0.51 0.15 0.18 -0.04 3.68 3.45 1b6aA1 PRO 189 HD3 -2.30 0.19 0.09 -0.04 3.65 1.59 1b6aA1 GLY 190 H 0.01 0.60 0.25 -0.55 8.43 8.74 1b6aA1 GLY 190 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1b6aA1 GLY 190 HA3 -0.00 0.17 0.74 -0.51 4.01 4.41 1b6aA1 MET 191 H 0.04 0.44 -0.22 -0.55 8.47 8.19 1b6aA1 MET 191 HA 0.04 0.08 0.71 -0.75 4.52 4.59 1b6aA1 MET 191 HB2 0.13 0.00 0.08 -0.04 2.15 2.32 1b6aA1 MET 191 HB3 0.10 -0.04 0.04 -0.04 2.03 2.08 1b6aA1 MET 191 HG2 0.06 -0.03 0.00 -0.04 2.63 2.62 1b6aA1 MET 191 HG3 0.09 0.15 0.01 -0.04 2.56 2.77 1b6aA1 MET 191 HE3 -0.01 -0.03 -0.12 -0.04 2.10 1.90 1b6aA1 THR 192 H 0.04 0.10 0.20 -0.55 8.28 8.07 1b6aA1 THR 192 HA 0.06 0.22 0.78 -0.75 4.39 4.71 1b6aA1 THR 192 HB 0.06 0.05 0.10 -0.04 4.32 4.50 1b6aA1 THR 192 HG23 0.04 0.05 0.02 -0.04 1.22 1.28 1b6aA1 MET 193 H 0.09 0.64 0.22 -0.55 8.47 8.88 1b6aA1 MET 193 HA 0.12 0.12 0.41 -0.75 4.52 4.41 1b6aA1 MET 193 HB2 0.16 -0.05 0.06 -0.04 2.15 2.28 1b6aA1 MET 193 HB3 0.16 0.05 0.02 -0.04 2.03 2.23 1b6aA1 MET 193 HG2 0.13 0.11 -0.15 -0.04 2.63 2.68 1b6aA1 MET 193 HG3 0.26 0.00 -0.09 -0.04 2.56 2.70 1b6aA1 MET 193 HE3 0.15 0.04 -0.04 -0.04 2.10 2.21 1b6aA1 ILE 194 H 0.07 0.17 -0.10 -0.55 8.25 7.84 1b6aA1 ILE 194 HA 0.04 0.10 0.50 -0.75 4.18 4.06 1b6aA1 ILE 194 HB 0.05 0.00 0.06 -0.04 1.89 1.96 1b6aA1 ILE 194 HG12 0.04 0.02 -0.06 -0.04 1.49 1.45 1b6aA1 ILE 194 HG13 0.05 -0.04 0.05 -0.04 1.21 1.23 1b6aA1 ILE 194 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1b6aA1 ILE 194 HD13 0.05 0.04 0.02 -0.04 0.88 0.95 1b6aA1 GLU 195 H 0.05 0.06 -0.24 -0.55 8.60 7.92 1b6aA1 GLU 195 HA 0.01 0.06 0.45 -0.75 4.29 4.04 1b6aA1 GLU 195 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1b6aA1 GLU 195 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 1b6aA1 GLU 195 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1b6aA1 GLU 195 HG3 0.02 -0.09 0.06 -0.04 2.34 2.28 1b6aA1 ILE 196 H 0.11 0.44 -0.27 -0.55 8.25 7.98 1b6aA1 ILE 196 HA 0.35 0.06 0.39 -0.75 4.18 4.22 1b6aA1 ILE 196 HB 0.15 0.08 0.13 -0.04 1.89 2.20 1b6aA1 ILE 196 HG12 0.41 0.00 -0.01 -0.04 1.49 1.85 1b6aA1 ILE 196 HG13 0.20 0.02 -0.05 -0.04 1.21 1.33 1b6aA1 ILE 196 HG23 0.19 0.00 -0.15 -0.04 0.93 0.93 1b6aA1 ILE 196 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.85 1b6aA1 CYS 197 H 0.10 0.54 -0.06 -0.55 8.50 8.53 1b6aA1 CYS 197 HA 0.10 0.05 0.35 -0.75 4.58 4.32 1b6aA1 CYS 197 HB2 0.05 0.03 0.17 -0.04 2.97 3.19 1b6aA1 CYS 197 HB3 0.07 -0.07 0.04 -0.04 2.97 2.97 1b6aA1 GLU 198 H 0.07 0.59 -0.15 -0.55 8.60 8.57 1b6aA1 GLU 198 HA 0.10 0.01 0.41 -0.75 4.29 4.06 1b6aA1 GLU 198 HB2 0.02 0.06 0.09 -0.04 2.09 2.23 1b6aA1 GLU 198 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 1b6aA1 GLU 198 HG2 0.09 -0.05 -0.01 -0.04 2.34 2.33 1b6aA1 GLU 198 HG3 0.07 0.19 0.07 -0.04 2.34 2.63 1b6aA1 LYS 199 H 0.00 0.56 -0.15 -0.55 8.42 8.28 1b6aA1 LYS 199 HA -0.05 0.02 0.50 -0.75 4.32 4.04 1b6aA1 LYS 199 HB2 -0.35 0.03 0.13 -0.04 1.87 1.65 1b6aA1 LYS 199 HB3 -0.41 0.07 0.13 -0.04 1.79 1.54 1b6aA1 LYS 199 HG2 -0.68 0.01 -0.13 -0.04 1.46 0.62 1b6aA1 LYS 199 HG3 -0.35 -0.03 0.03 -0.04 1.46 1.07 1b6aA1 LYS 199 HD2 -0.77 -0.04 -0.02 -0.04 1.69 0.81 1b6aA1 LYS 199 HD3 -2.47 0.01 -0.06 -0.04 1.68 -0.88 1b6aA1 LYS 199 HE2 -1.22 0.01 -0.05 -0.04 2.99 1.69 1b6aA1 LYS 199 HE3 -2.13 0.03 -0.07 -0.04 2.99 0.78 1b6aA1 LEU 200 H 0.25 0.57 -0.10 -0.55 8.37 8.54 1b6aA1 LEU 200 HA 0.28 0.05 0.50 -0.75 4.35 4.43 1b6aA1 LEU 200 HB2 0.19 0.06 0.11 -0.04 1.64 1.96 1b6aA1 LEU 200 HB3 0.06 0.05 0.15 -0.04 1.64 1.86 1b6aA1 LEU 200 HG -0.28 -0.01 -0.01 -0.04 1.64 1.30 1b6aA1 LEU 200 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.49 1b6aA1 LEU 200 HD23 -0.56 -0.03 -0.26 -0.04 0.89 0.00 1b6aA1 GLU 201 H 0.10 0.66 -0.05 -0.55 8.60 8.76 1b6aA1 GLU 201 HA 0.06 -0.01 0.33 -0.75 4.29 3.91 1b6aA1 GLU 201 HB2 0.14 0.07 0.14 -0.04 2.09 2.40 1b6aA1 GLU 201 HB3 0.10 -0.04 0.01 -0.04 1.99 2.02 1b6aA1 GLU 201 HG2 0.30 -0.02 0.05 -0.04 2.34 2.62 1b6aA1 GLU 201 HG3 0.16 0.05 0.10 -0.04 2.34 2.61 1b6aA1 ASP 202 H 0.06 0.62 -0.16 -0.55 8.40 8.37 1b6aA1 ASP 202 HA 0.00 -0.02 0.52 -0.75 4.63 4.38 1b6aA1 ASP 202 HB2 0.03 0.20 0.21 -0.04 2.71 3.11 1b6aA1 ASP 202 HB3 0.02 0.03 -0.07 -0.04 2.70 2.64 1b6aA1 CYS 203 H 0.12 0.46 -0.22 -0.55 8.50 8.31 1b6aA1 CYS 203 HA -0.01 0.07 0.43 -0.75 4.58 4.32 1b6aA1 CYS 203 HB2 0.27 0.06 0.13 -0.04 2.97 3.39 1b6aA1 CYS 203 HB3 0.19 0.10 0.16 -0.04 2.97 3.39 1b6aA1 SER 204 H 0.04 0.56 -0.04 -0.55 8.46 8.47 1b6aA1 SER 204 HA 0.05 0.01 0.39 -0.75 4.49 4.18 1b6aA1 SER 204 HB2 0.04 0.05 0.12 -0.04 3.95 4.12 1b6aA1 SER 204 HB3 0.08 -0.03 -0.07 -0.04 3.93 3.87 1b6aA1 ARG 205 H -0.01 0.69 -0.13 -0.55 8.46 8.46 1b6aA1 ARG 205 HA -0.04 -0.03 0.42 -0.75 4.34 3.93 1b6aA1 ARG 205 HB2 -0.04 0.16 0.13 -0.04 1.90 2.12 1b6aA1 ARG 205 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.64 1b6aA1 ARG 205 HG2 -0.12 -0.09 0.04 -0.04 1.67 1.47 1b6aA1 ARG 205 HG3 -0.07 0.20 0.07 -0.04 1.67 1.82 1b6aA1 ARG 205 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.09 1b6aA1 ARG 205 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.06 1b6aA1 LYS 206 H -0.01 0.49 -0.19 -0.55 8.42 8.15 1b6aA1 LYS 206 HA -0.02 0.02 0.63 -0.75 4.32 4.20 1b6aA1 LYS 206 HB2 -0.03 0.12 0.17 -0.04 1.87 2.09 1b6aA1 LYS 206 HB3 -0.03 0.06 0.01 -0.04 1.79 1.79 1b6aA1 LYS 206 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.41 1b6aA1 LYS 206 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 1b6aA1 LYS 206 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 1b6aA1 LYS 206 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 1b6aA1 LYS 206 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1b6aA1 LYS 206 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1b6aA1 LEU 207 H -0.00 0.63 -0.08 -0.55 8.37 8.37 1b6aA1 LEU 207 HA 0.01 0.04 0.13 -0.75 4.35 3.78 1b6aA1 LEU 207 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1b6aA1 LEU 207 HB3 0.04 -0.09 0.02 -0.04 1.64 1.56 1b6aA1 LEU 207 HG -0.00 0.20 -0.08 -0.04 1.64 1.72 1b6aA1 LEU 207 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.82 1b6aA1 LEU 207 HD23 -0.02 0.02 -0.43 -0.04 0.89 0.41 1b6aA1 ILE 208 H -0.01 0.60 -0.14 -0.55 8.25 8.15 1b6aA1 ILE 208 HA -0.04 0.03 0.62 -0.75 4.18 4.04 1b6aA1 ILE 208 HB -0.01 0.04 0.09 -0.04 1.89 1.97 1b6aA1 ILE 208 HG12 -0.13 0.05 0.13 -0.04 1.49 1.50 1b6aA1 ILE 208 HG13 -0.13 0.01 0.09 -0.04 1.21 1.14 1b6aA1 ILE 208 HG23 -0.07 -0.00 -0.27 -0.04 0.93 0.55 1b6aA1 ILE 208 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1b6aA1 LYS 209 H -0.02 0.26 -0.65 -0.55 8.42 7.46 1b6aA1 LYS 209 HA -0.02 0.08 0.33 -0.75 4.32 3.95 1b6aA1 LYS 209 HB2 -0.00 -0.09 -0.15 -0.04 1.87 1.58 1b6aA1 LYS 209 HB3 -0.02 0.06 0.22 -0.04 1.79 2.01 1b6aA1 LYS 209 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.43 1b6aA1 LYS 209 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1b6aA1 LYS 209 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1b6aA1 LYS 209 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1b6aA1 LYS 209 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1b6aA1 LYS 209 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1b6aA1 GLU 210 H -0.05 0.44 0.07 -0.55 8.60 8.52 1b6aA1 GLU 210 HA -0.08 0.09 0.09 -0.75 4.29 3.64 1b6aA1 GLU 210 HB2 -0.07 -0.04 0.15 -0.04 2.09 2.09 1b6aA1 GLU 210 HB3 -0.06 -0.04 0.11 -0.04 1.99 1.96 1b6aA1 GLU 210 HG2 -0.07 -0.06 -0.07 -0.04 2.34 2.09 1b6aA1 GLU 210 HG3 -0.08 0.02 0.15 -0.04 2.34 2.39 1b6aA1 ASN 211 H -0.05 0.68 0.17 -0.55 8.53 8.78 1b6aA1 ASN 211 HA -0.03 0.05 0.69 -0.75 4.76 4.72 1b6aA1 ASN 211 HB2 -0.02 0.19 -0.08 -0.04 2.88 2.92 1b6aA1 ASN 211 HB3 -0.02 -0.03 0.13 -0.04 2.79 2.82 1b6aA1 ASN 211 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 1b6aA1 ASN 211 HD22 -0.01 0.05 0.01 -0.04 7.74 7.76 1b6aA1 GLY 212 H -0.04 0.13 0.07 -0.55 8.43 8.05 1b6aA1 GLY 212 HA2 -0.05 0.10 0.39 -0.51 4.01 3.94 1b6aA1 GLY 212 HA3 -0.03 -0.03 0.41 -0.51 4.01 3.85 1b6aA1 LEU 213 H 0.01 0.10 0.23 -0.55 8.37 8.17 1b6aA1 LEU 213 HA 0.20 0.20 0.49 -0.75 4.35 4.49 1b6aA1 LEU 213 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1b6aA1 LEU 213 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.62 1b6aA1 LEU 213 HG -0.05 0.02 -0.07 -0.04 1.64 1.51 1b6aA1 LEU 213 HD13 -0.13 0.01 -0.09 -0.04 0.93 0.68 1b6aA1 LEU 213 HD23 0.03 -0.01 -0.45 -0.04 0.89 0.42 1b6aA1 ASN 214 H 0.07 0.48 -0.00 -0.55 8.53 8.53 1b6aA1 ASN 214 HA 0.17 0.04 0.71 -0.75 4.76 4.93 1b6aA1 ASN 214 HB2 0.02 0.21 0.16 -0.04 2.88 3.22 1b6aA1 ASN 214 HB3 0.03 -0.03 0.08 -0.04 2.79 2.83 1b6aA1 ASN 214 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 1b6aA1 ASN 214 HD22 0.01 0.04 0.02 -0.04 7.74 7.78 1b6aA1 ALA 215 H -0.01 0.40 -0.16 -0.55 8.40 8.09 1b6aA1 ALA 215 HA -0.39 0.08 0.51 -0.75 4.34 3.79 1b6aA1 ALA 215 HB3 -0.11 0.06 0.04 -0.04 1.41 1.36 1b6aA1 GLY 216 H -0.71 0.52 0.21 -0.55 8.43 7.90 1b6aA1 GLY 216 HA2 -0.11 0.01 0.25 -0.51 4.01 3.64 1b6aA1 GLY 216 HA3 -0.05 0.17 0.51 -0.51 4.01 4.13 1b6aA1 LEU 217 H -0.01 0.20 0.12 -0.55 8.37 8.14 1b6aA1 LEU 217 HA 0.11 0.20 0.82 -0.75 4.35 4.72 1b6aA1 LEU 217 HB2 -0.14 0.01 0.08 -0.04 1.64 1.54 1b6aA1 LEU 217 HB3 0.24 0.07 0.08 -0.04 1.64 1.98 1b6aA1 LEU 217 HG -0.17 -0.02 0.04 -0.04 1.64 1.44 1b6aA1 LEU 217 HD13 -0.17 0.00 0.01 -0.04 0.93 0.73 1b6aA1 LEU 217 HD23 0.03 0.00 -0.21 -0.04 0.89 0.67 1b6aA1 ALA 218 H 0.09 0.40 -0.20 -0.55 8.40 8.15 1b6aA1 ALA 218 HA 0.29 0.12 0.16 -0.75 4.34 4.15 1b6aA1 ALA 218 HB3 0.19 -0.02 -0.26 -0.04 1.41 1.27 1b6aA1 PHE 219 H -0.02 0.22 -0.02 -0.55 8.34 7.97 1b6aA1 PHE 219 HA 0.14 0.29 0.22 -0.75 4.62 4.52 1b6aA1 PHE 219 HB2 -0.04 0.01 0.07 -0.04 3.15 3.15 1b6aA1 PHE 219 HB3 0.05 0.09 0.06 -0.04 3.06 3.22 1b6aA1 PHE 219 HD2 0.10 0.17 -0.31 -0.04 7.28 7.20 1b6aA1 PHE 219 HE2 0.12 0.04 -0.32 -0.04 7.38 7.18 1b6aA1 PHE 219 HZ 0.08 -0.01 -0.28 -0.04 7.32 7.08 1b6aA1 PRO 220 HA -0.60 0.04 0.39 -0.51 4.44 3.76 1b6aA1 PRO 220 HB2 -0.81 0.03 -0.28 -0.04 2.28 1.18 1b6aA1 PRO 220 HB3 -1.08 -0.07 -0.07 -0.04 2.02 0.76 1b6aA1 PRO 220 HG2 -1.04 0.07 -0.21 -0.04 2.03 0.81 1b6aA1 PRO 220 HG3 -1.07 -0.11 -0.48 -0.04 2.03 0.32 1b6aA1 PRO 220 HD2 -0.12 0.10 0.01 -0.04 3.68 3.63 1b6aA1 PRO 220 HD3 -0.22 0.30 -0.32 -0.04 3.65 3.36 1b6aA1 THR 221 H -0.04 0.05 0.12 -0.55 8.28 7.86 1b6aA1 THR 221 HA 0.19 0.20 0.54 -0.75 4.39 4.57 1b6aA1 THR 221 HB 0.05 -0.11 0.17 -0.04 4.32 4.40 1b6aA1 THR 221 HG23 0.06 0.03 -0.18 -0.04 1.22 1.08 1b6aA1 GLY 222 H 0.25 0.78 0.44 -0.55 8.43 9.35 1b6aA1 GLY 222 HA2 0.13 0.16 0.61 -0.51 4.01 4.41 1b6aA1 GLY 222 HA3 0.16 -0.06 0.43 -0.51 4.01 4.03 1b6aA1 CYS 223 H 0.09 0.50 0.25 -0.55 8.50 8.80 1b6aA1 CYS 223 HA 0.01 0.31 0.35 -0.75 4.58 4.49 1b6aA1 CYS 223 HB2 0.08 -0.08 0.09 -0.04 2.97 3.02 1b6aA1 CYS 223 HB3 0.04 0.08 -0.05 -0.04 2.97 3.00 1b6aA1 SER 224 H 0.07 0.21 0.04 -0.55 8.46 8.24 1b6aA1 SER 224 HA 0.17 -0.08 0.23 -0.75 4.49 4.05 1b6aA1 SER 224 HB2 -0.00 0.17 -0.27 -0.04 3.95 3.81 1b6aA1 SER 224 HB3 -0.02 -0.00 -0.53 -0.04 3.93 3.34 1b6aA1 LEU 225 H -0.14 0.01 0.17 -0.55 8.37 7.87 1b6aA1 LEU 225 HA -0.07 0.36 0.84 -0.75 4.35 4.74 1b6aA1 LEU 225 HB2 -0.15 -0.09 0.13 -0.04 1.64 1.48 1b6aA1 LEU 225 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.47 1b6aA1 LEU 225 HG -0.01 0.19 -0.03 -0.04 1.64 1.75 1b6aA1 LEU 225 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.74 1b6aA1 LEU 225 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1b6aA1 ASN 226 H -0.08 0.70 0.42 -0.55 8.53 9.03 1b6aA1 ASN 226 HA 0.02 0.00 0.54 -0.75 4.76 4.56 1b6aA1 ASN 226 HB2 -0.05 0.03 -0.14 -0.04 2.88 2.69 1b6aA1 ASN 226 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 1b6aA1 ASN 226 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 1b6aA1 ASN 226 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1b6aA1 ASN 227 H -0.09 0.04 0.25 -0.55 8.53 8.19 1b6aA1 ASN 227 HA -0.11 0.00 0.26 -0.75 4.76 4.17 1b6aA1 ASN 227 HB2 -0.10 0.02 -0.19 -0.04 2.88 2.56 1b6aA1 ASN 227 HB3 -0.14 0.02 0.09 -0.04 2.79 2.72 1b6aA1 ASN 227 HD21 -0.06 -0.09 -0.13 -0.04 7.03 6.71 1b6aA1 ASN 227 HD22 -0.06 0.52 -0.25 -0.04 7.74 7.91 1b6aA1 CYS 228 H -0.11 0.48 -0.15 -0.55 8.50 8.18 1b6aA1 CYS 228 HA -0.15 0.04 0.71 -0.75 4.58 4.42 1b6aA1 CYS 228 HB2 -0.15 -0.04 0.02 -0.04 2.97 2.77 1b6aA1 CYS 228 HB3 -0.13 -0.02 0.07 -0.04 2.97 2.86 1b6aA1 ALA 229 H -0.17 0.72 0.38 -0.55 8.40 8.79 1b6aA1 ALA 229 HA -0.04 0.21 0.55 -0.75 4.34 4.31 1b6aA1 ALA 229 HB3 -0.22 -0.00 -0.10 -0.04 1.41 1.05 1b6aA1 ALA 230 H -0.17 0.29 0.18 -0.55 8.40 8.14 1b6aA1 ALA 230 HA -0.06 0.10 0.65 -0.75 4.34 4.27 1b6aA1 ALA 230 HB3 -0.46 0.05 -0.15 -0.04 1.41 0.80 1b6aA1 HIS 231 H -0.02 0.20 0.09 -0.55 8.41 8.14 1b6aA1 HIS 231 HA -0.74 0.06 0.17 -0.75 4.63 3.36 1b6aA1 HIS 231 HB2 -0.24 0.15 -0.29 -0.04 3.26 2.85 1b6aA1 HIS 231 HB3 -0.48 0.15 0.01 -0.04 3.20 2.84 1b6aA1 HIS 231 HD2 -0.25 -0.02 -0.02 -0.04 6.97 6.63 1b6aA1 HIS 231 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.58 1b6aA1 TYR 232 H 0.07 0.04 -0.28 -0.55 8.29 7.57 1b6aA1 TYR 232 HA -0.01 0.22 0.90 -0.75 4.56 4.92 1b6aA1 TYR 232 HB2 -0.04 0.06 -0.03 -0.04 3.06 3.01 1b6aA1 TYR 232 HB3 -0.03 -0.11 -0.02 -0.04 2.98 2.78 1b6aA1 TYR 232 HD2 0.00 0.05 -0.28 -0.04 7.15 6.88 1b6aA1 TYR 232 HE2 0.02 -0.00 -0.13 -0.04 6.85 6.70 1b6aA1 THR 233 H -0.17 0.29 0.09 -0.55 8.28 7.94 1b6aA1 THR 233 HA -0.50 0.14 0.22 -0.75 4.39 3.50 1b6aA1 THR 233 HB -0.05 0.09 -0.14 -0.04 4.32 4.18 1b6aA1 THR 233 HG23 -0.30 -0.02 -0.19 -0.04 1.22 0.67 1b6aA1 PRO 234 HA -0.11 -0.00 0.54 -0.51 4.44 4.35 1b6aA1 PRO 234 HB2 0.01 0.10 -0.07 -0.04 2.28 2.29 1b6aA1 PRO 234 HB3 0.06 -0.05 0.05 -0.04 2.02 2.05 1b6aA1 PRO 234 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.95 1b6aA1 PRO 234 HG3 0.01 -0.07 -0.43 -0.04 2.03 1.50 1b6aA1 PRO 234 HD2 -0.20 0.20 0.13 -0.04 3.68 3.77 1b6aA1 PRO 234 HD3 -0.31 0.13 -0.01 -0.04 3.65 3.41 1b6aA1 ASN 235 H 0.03 0.09 0.18 -0.55 8.53 8.29 1b6aA1 ASN 235 HA 0.03 0.07 0.80 -0.75 4.76 4.90 1b6aA1 ASN 235 HB2 0.06 0.01 0.06 -0.04 2.88 2.98 1b6aA1 ASN 235 HB3 0.07 -0.01 0.12 -0.04 2.79 2.93 1b6aA1 ASN 235 HD21 0.10 0.43 -0.10 -0.04 7.03 7.42 1b6aA1 ASN 235 HD22 0.08 -0.07 -0.02 -0.04 7.74 7.69 1b6aA1 ALA 236 H 0.08 0.08 0.09 -0.55 8.40 8.10 1b6aA1 ALA 236 HA 0.06 0.05 0.40 -0.75 4.34 4.09 1b6aA1 ALA 236 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1b6aA1 GLY 237 H 0.05 0.14 0.16 -0.55 8.43 8.23 1b6aA1 GLY 237 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 1b6aA1 GLY 237 HA3 0.04 0.11 0.50 -0.51 4.01 4.15 1b6aA1 ASP 238 H 0.06 0.43 -0.29 -0.55 8.40 8.06 1b6aA1 ASP 238 HA 0.06 0.01 0.65 -0.75 4.63 4.60 1b6aA1 ASP 238 HB2 0.09 0.06 0.14 -0.04 2.71 2.95 1b6aA1 ASP 238 HB3 0.08 -0.01 0.18 -0.04 2.70 2.91 1b6aA1 THR 239 H 0.05 0.16 0.22 -0.55 8.28 8.16 1b6aA1 THR 239 HA 0.05 0.19 0.77 -0.75 4.39 4.65 1b6aA1 THR 239 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1b6aA1 THR 239 HG23 0.03 0.06 -0.00 -0.04 1.22 1.27 1b6aA1 THR 240 H 0.08 -0.01 -0.23 -0.55 8.28 7.57 1b6aA1 THR 240 HA 0.04 0.06 0.34 -0.75 4.39 4.07 1b6aA1 THR 240 HB 0.13 -0.07 0.04 -0.04 4.32 4.37 1b6aA1 THR 240 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 1b6aA1 VAL 241 H 0.04 0.16 0.20 -0.55 8.24 8.09 1b6aA1 VAL 241 HA 0.06 0.13 0.93 -0.75 4.13 4.50 1b6aA1 VAL 241 HB 0.04 -0.07 0.11 -0.04 2.12 2.15 1b6aA1 VAL 241 HG13 0.03 0.04 -0.23 -0.04 0.97 0.78 1b6aA1 VAL 241 HG23 0.04 0.06 -0.10 -0.04 0.95 0.91 1b6aA1 LEU 242 H 0.07 0.64 0.18 -0.55 8.37 8.72 1b6aA1 LEU 242 HA 0.08 -0.00 0.51 -0.75 4.35 4.19 1b6aA1 LEU 242 HB2 0.12 0.01 0.02 -0.04 1.64 1.75 1b6aA1 LEU 242 HB3 0.09 0.04 0.11 -0.04 1.64 1.84 1b6aA1 LEU 242 HG 0.23 0.04 -0.27 -0.04 1.64 1.59 1b6aA1 LEU 242 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1b6aA1 LEU 242 HD23 0.29 0.04 -0.31 -0.04 0.89 0.86 1b6aA1 GLN 243 H 0.09 0.12 0.19 -0.55 8.47 8.32 1b6aA1 GLN 243 HA 0.07 0.21 0.93 -0.75 4.36 4.82 1b6aA1 GLN 243 HB2 0.09 -0.05 0.03 -0.04 2.15 2.18 1b6aA1 GLN 243 HB3 0.10 -0.08 0.10 -0.04 2.02 2.11 1b6aA1 GLN 243 HG2 0.06 0.16 -0.01 -0.04 2.40 2.57 1b6aA1 GLN 243 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 1b6aA1 GLN 243 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.86 1b6aA1 GLN 243 HE22 0.04 0.28 -0.15 -0.04 7.69 7.81 1b6aA1 TYR 244 H 0.19 0.18 0.17 -0.55 8.29 8.27 1b6aA1 TYR 244 HA 0.06 0.15 0.37 -0.75 4.56 4.38 1b6aA1 TYR 244 HB2 -0.01 0.07 0.13 -0.04 3.06 3.20 1b6aA1 TYR 244 HB3 0.04 -0.05 0.15 -0.04 2.98 3.07 1b6aA1 TYR 244 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 1b6aA1 TYR 244 HE2 0.07 0.08 -0.04 -0.04 6.85 6.92 1b6aA1 ASP 245 H 0.16 0.03 -0.14 -0.55 8.40 7.91 1b6aA1 ASP 245 HA -0.04 0.12 0.65 -0.75 4.63 4.61 1b6aA1 ASP 245 HB2 0.13 -0.03 0.03 -0.04 2.71 2.80 1b6aA1 ASP 245 HB3 0.13 0.03 0.13 -0.04 2.70 2.95 1b6aA1 ASP 246 H 0.12 0.40 -0.52 -0.55 8.40 7.86 1b6aA1 ASP 246 HA 0.02 0.04 0.59 -0.75 4.63 4.53 1b6aA1 ASP 246 HB2 0.11 0.19 0.10 -0.04 2.71 3.07 1b6aA1 ASP 246 HB3 0.02 0.05 -0.07 -0.04 2.70 2.66 1b6aA1 ILE 247 H -0.13 0.06 0.24 -0.55 8.25 7.87 1b6aA1 ILE 247 HA -0.32 0.31 0.93 -0.75 4.18 4.35 1b6aA1 ILE 247 HB -1.02 -0.01 0.04 -0.04 1.89 0.86 1b6aA1 ILE 247 HG12 -0.25 0.21 -0.01 -0.04 1.49 1.40 1b6aA1 ILE 247 HG13 -0.33 0.03 -0.02 -0.04 1.21 0.85 1b6aA1 ILE 247 HG23 -0.23 -0.03 0.23 -0.04 0.93 0.86 1b6aA1 ILE 247 HD13 -0.39 -0.06 -0.13 -0.04 0.88 0.26 1b6aA1 CYS 248 H -0.21 0.74 0.25 -0.55 8.50 8.73 1b6aA1 CYS 248 HA -0.09 0.31 0.80 -0.75 4.58 4.84 1b6aA1 CYS 248 HB2 -0.03 -0.11 -0.16 -0.04 2.97 2.63 1b6aA1 CYS 248 HB3 -0.12 0.01 0.07 -0.04 2.97 2.89 1b6aA1 LYS 249 H -0.10 0.68 0.10 -0.55 8.42 8.55 1b6aA1 LYS 249 HA -0.31 0.18 0.90 -0.75 4.32 4.33 1b6aA1 LYS 249 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 1b6aA1 LYS 249 HB3 -0.14 -0.01 -0.13 -0.04 1.79 1.47 1b6aA1 LYS 249 HG2 -0.08 0.04 -0.17 -0.04 1.46 1.22 1b6aA1 LYS 249 HG3 -0.27 -0.07 -0.09 -0.04 1.46 1.00 1b6aA1 LYS 249 HD2 -0.14 0.04 -0.17 -0.04 1.69 1.37 1b6aA1 LYS 249 HD3 -0.17 -0.20 -0.36 -0.04 1.68 0.92 1b6aA1 LYS 249 HE2 -0.06 0.03 -0.07 -0.04 2.99 2.84 1b6aA1 LYS 249 HE3 -0.03 -0.12 -0.13 -0.04 2.99 2.66 1b6aA1 ILE 250 H -0.57 0.60 0.33 -0.55 8.25 8.06 1b6aA1 ILE 250 HA -0.14 0.33 0.71 -0.75 4.18 4.33 1b6aA1 ILE 250 HB -1.43 -0.01 0.17 -0.04 1.89 0.58 1b6aA1 ILE 250 HG12 -0.35 -0.01 -0.15 -0.04 1.49 0.95 1b6aA1 ILE 250 HG13 -0.28 -0.00 -0.06 -0.04 1.21 0.83 1b6aA1 ILE 250 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1b6aA1 ILE 250 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.69 1b6aA1 ASP 251 H 0.08 0.50 0.22 -0.55 8.40 8.66 1b6aA1 ASP 251 HA 0.13 0.22 0.93 -0.75 4.63 5.16 1b6aA1 ASP 251 HB2 0.03 0.01 -0.23 -0.04 2.71 2.48 1b6aA1 ASP 251 HB3 0.18 -0.12 0.14 -0.04 2.70 2.85 1b6aA1 PHE 252 H 0.14 0.53 0.27 -0.55 8.34 8.73 1b6aA1 PHE 252 HA -0.01 0.21 0.76 -0.75 4.62 4.83 1b6aA1 PHE 252 HB2 -0.01 0.00 0.08 -0.04 3.15 3.18 1b6aA1 PHE 252 HB3 0.06 -0.04 -0.19 -0.04 3.06 2.85 1b6aA1 PHE 252 HD2 0.02 -0.01 -0.22 -0.04 7.28 7.04 1b6aA1 PHE 252 HE2 -0.03 -0.00 -0.10 -0.04 7.38 7.21 1b6aA1 PHE 252 HZ -0.50 0.09 0.01 -0.04 7.32 6.88 1b6aA1 GLY 253 H -0.45 0.26 0.18 -0.55 8.43 7.89 1b6aA1 GLY 253 HA2 -0.15 0.35 1.05 -0.51 4.01 4.75 1b6aA1 GLY 253 HA3 -0.90 -0.00 0.34 -0.51 4.01 2.95 1b6aA1 THR 254 H 0.06 0.35 0.34 -0.55 8.28 8.48 1b6aA1 THR 254 HA 0.08 0.22 1.02 -0.75 4.39 4.96 1b6aA1 THR 254 HB 0.04 0.06 0.14 -0.04 4.32 4.51 1b6aA1 THR 254 HG23 0.18 -0.01 -0.12 -0.04 1.22 1.23 1b6aA1 HIS 255 H -0.09 0.62 0.29 -0.55 8.41 8.69 1b6aA1 HIS 255 HA -0.07 0.32 0.54 -0.75 4.63 4.67 1b6aA1 HIS 255 HB2 -0.13 -0.06 -0.41 -0.04 3.26 2.62 1b6aA1 HIS 255 HB3 0.01 -0.01 -0.39 -0.04 3.20 2.76 1b6aA1 HIS 255 HD2 0.09 -0.01 -0.81 -0.04 6.97 6.18 1b6aA1 HIS 255 HE1 0.17 0.34 -0.48 -0.04 7.75 7.74 1b6aA1 ILE 256 H -0.11 0.48 0.16 -0.55 8.25 8.23 1b6aA1 ILE 256 HA -0.18 0.23 0.85 -0.75 4.18 4.33 1b6aA1 ILE 256 HB -0.16 0.03 0.22 -0.04 1.89 1.93 1b6aA1 ILE 256 HG12 -0.16 -0.13 -0.23 -0.04 1.49 0.92 1b6aA1 ILE 256 HG13 -0.22 -0.02 0.04 -0.04 1.21 0.97 1b6aA1 ILE 256 HG23 -0.09 0.02 0.01 -0.04 0.93 0.82 1b6aA1 ILE 256 HD13 -0.15 0.03 0.14 -0.04 0.88 0.85 1b6aA1 SER 257 H 0.03 0.88 0.17 -0.55 8.46 8.99 1b6aA1 SER 257 HA 0.13 0.10 0.40 -0.75 4.49 4.37 1b6aA1 SER 257 HB2 -0.08 0.06 -0.03 -0.04 3.95 3.85 1b6aA1 SER 257 HB3 -0.00 -0.03 0.21 -0.04 3.93 4.07 1b6aA1 GLY 258 H 0.30 0.09 -0.49 -0.55 8.43 7.79 1b6aA1 GLY 258 HA2 -1.09 0.02 0.21 -0.51 4.01 2.64 1b6aA1 GLY 258 HA3 -1.70 0.09 0.42 -0.51 4.01 2.31 1b6aA1 ARG 259 H -0.28 0.62 -0.45 -0.55 8.46 7.79 1b6aA1 ARG 259 HA -0.51 0.07 0.72 -0.75 4.34 3.88 1b6aA1 ARG 259 HB2 -0.65 -0.03 0.06 -0.04 1.90 1.24 1b6aA1 ARG 259 HB3 -2.33 -0.03 -0.01 -0.04 1.80 -0.61 1b6aA1 ARG 259 HG2 -0.32 0.21 0.03 -0.04 1.67 1.55 1b6aA1 ARG 259 HG3 -0.43 -0.02 0.09 -0.04 1.67 1.26 1b6aA1 ARG 259 HD2 -0.30 -0.03 0.00 -0.04 3.22 2.85 1b6aA1 ARG 259 HD3 -0.29 -0.01 -0.22 -0.04 3.22 2.66 1b6aA1 ILE 260 H 0.04 0.21 0.01 -0.55 8.25 7.96 1b6aA1 ILE 260 HA 0.11 0.23 0.52 -0.75 4.18 4.29 1b6aA1 ILE 260 HB 0.16 0.01 -0.05 -0.04 1.89 1.97 1b6aA1 ILE 260 HG12 0.07 0.01 -0.25 -0.04 1.49 1.28 1b6aA1 ILE 260 HG13 -0.06 -0.02 -0.41 -0.04 1.21 0.67 1b6aA1 ILE 260 HG23 0.27 -0.03 -0.39 -0.04 0.93 0.74 1b6aA1 ILE 260 HD13 0.08 0.02 -0.22 -0.04 0.88 0.72 1b6aA1 ILE 261 H 0.13 0.68 0.32 -0.55 8.25 8.83 1b6aA1 ILE 261 HA 0.13 0.09 0.80 -0.75 4.18 4.45 1b6aA1 ILE 261 HB 0.05 -0.06 0.15 -0.04 1.89 1.98 1b6aA1 ILE 261 HG12 0.15 0.01 -0.20 -0.04 1.49 1.41 1b6aA1 ILE 261 HG13 0.07 -0.01 -0.36 -0.04 1.21 0.86 1b6aA1 ILE 261 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1b6aA1 ILE 261 HD13 0.18 0.04 -0.12 -0.04 0.88 0.93 1b6aA1 ASP 262 H 0.08 0.22 0.03 -0.55 8.40 8.18 1b6aA1 ASP 262 HA 0.35 0.18 0.74 -0.75 4.63 5.15 1b6aA1 ASP 262 HB2 0.27 0.02 -0.09 -0.04 2.71 2.86 1b6aA1 ASP 262 HB3 0.09 -0.03 0.06 -0.04 2.70 2.78 1b6aA1 CYS 263 H -0.02 0.52 0.14 -0.55 8.50 8.59 1b6aA1 CYS 263 HA -0.04 0.14 0.46 -0.75 4.58 4.39 1b6aA1 CYS 263 HB2 -0.30 -0.10 -0.23 -0.04 2.97 2.31 1b6aA1 CYS 263 HB3 -1.29 0.01 0.00 -0.04 2.97 1.65 1b6aA1 ALA 264 H 0.07 0.49 0.30 -0.55 8.40 8.72 1b6aA1 ALA 264 HA 0.11 0.28 1.04 -0.75 4.34 5.01 1b6aA1 ALA 264 HB3 -0.09 -0.02 -0.20 -0.04 1.41 1.06 1b6aA1 PHE 265 H -0.52 0.58 0.37 -0.55 8.34 8.22 1b6aA1 PHE 265 HA -1.11 0.16 0.75 -0.75 4.62 3.66 1b6aA1 PHE 265 HB2 -0.50 0.02 0.16 -0.04 3.15 2.78 1b6aA1 PHE 265 HB3 -1.10 0.02 -0.07 -0.04 3.06 1.87 1b6aA1 PHE 265 HD2 -0.01 0.02 -0.22 -0.04 7.28 7.03 1b6aA1 PHE 265 HE2 0.11 0.00 -0.08 -0.04 7.38 7.37 1b6aA1 PHE 265 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1b6aA1 THR 266 H -0.95 0.16 0.24 -0.55 8.28 7.19 1b6aA1 THR 266 HA -0.42 0.24 1.13 -0.75 4.39 4.58 1b6aA1 THR 266 HB -0.35 -0.04 0.12 -0.04 4.32 4.02 1b6aA1 THR 266 HG23 -0.25 0.01 -0.17 -0.04 1.22 0.77 1b6aA1 VAL 267 H -0.27 0.83 0.36 -0.55 8.24 8.61 1b6aA1 VAL 267 HA -0.15 0.14 0.84 -0.75 4.13 4.20 1b6aA1 VAL 267 HB -0.20 -0.02 0.16 -0.04 2.12 2.02 1b6aA1 VAL 267 HG13 -0.40 0.00 -0.20 -0.04 0.97 0.33 1b6aA1 VAL 267 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.80 1b6aA1 THR 268 H -0.33 0.34 0.22 -0.55 8.28 7.95 1b6aA1 THR 268 HA -0.41 0.30 0.83 -0.75 4.39 4.36 1b6aA1 THR 268 HB -0.03 -0.09 0.14 -0.04 4.32 4.30 1b6aA1 THR 268 HG23 -0.24 -0.01 -0.16 -0.04 1.22 0.78 1b6aA1 PHE 269 H -0.15 0.14 0.26 -0.55 8.34 8.04 1b6aA1 PHE 269 HA 0.00 0.25 0.91 -0.75 4.62 5.02 1b6aA1 PHE 269 HB2 -0.25 0.16 0.17 -0.04 3.15 3.19 1b6aA1 PHE 269 HB3 0.12 -0.03 0.14 -0.04 3.06 3.24 1b6aA1 PHE 269 HD2 0.01 0.08 0.04 -0.04 7.28 7.36 1b6aA1 PHE 269 HE2 0.02 0.11 -0.14 -0.04 7.38 7.33 1b6aA1 PHE 269 HZ 0.02 -0.04 -0.44 -0.04 7.32 6.82 1b6aA1 ASN 270 H -0.14 0.07 0.25 -0.55 8.53 8.16 1b6aA1 ASN 270 HA -0.06 0.23 0.85 -0.75 4.76 5.02 1b6aA1 ASN 270 HB2 -0.69 0.11 0.09 -0.04 2.88 2.34 1b6aA1 ASN 270 HB3 -0.22 -0.03 0.19 -0.04 2.79 2.69 1b6aA1 ASN 270 HD21 0.01 0.00 0.02 -0.04 7.03 7.03 1b6aA1 ASN 270 HD22 -0.06 0.01 0.00 -0.04 7.74 7.65 1b6aA1 PRO 271 HA -0.00 0.10 0.23 -0.51 4.44 4.27 1b6aA1 PRO 271 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1b6aA1 PRO 271 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 1b6aA1 PRO 271 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1b6aA1 PRO 271 HG3 0.05 0.09 0.10 -0.04 2.03 2.23 1b6aA1 PRO 271 HD2 0.10 0.07 0.29 -0.04 3.68 4.10 1b6aA1 PRO 271 HD3 0.09 0.34 0.21 -0.04 3.65 4.25 1b6aA1 LYS 272 H -0.16 0.09 -0.41 -0.55 8.42 7.38 1b6aA1 LYS 272 HA -0.12 0.09 0.41 -0.75 4.32 3.95 1b6aA1 LYS 272 HB2 -0.24 -0.01 0.19 -0.04 1.87 1.77 1b6aA1 LYS 272 HB3 -0.20 -0.01 0.12 -0.04 1.79 1.65 1b6aA1 LYS 272 HG2 -0.80 0.00 -0.03 -0.04 1.46 0.59 1b6aA1 LYS 272 HG3 -1.16 0.04 -0.24 -0.04 1.46 0.06 1b6aA1 LYS 272 HD2 -0.31 -0.11 0.03 -0.04 1.69 1.26 1b6aA1 LYS 272 HD3 -0.25 -0.01 0.03 -0.04 1.68 1.41 1b6aA1 LYS 272 HE2 -0.57 0.03 0.02 -0.04 2.99 2.42 1b6aA1 LYS 272 HE3 -0.77 0.03 -0.03 -0.04 2.99 2.18 1b6aA1 TYR 273 H -0.16 0.41 -0.26 -0.55 8.29 7.73 1b6aA1 TYR 273 HA -0.10 0.14 0.71 -0.75 4.56 4.55 1b6aA1 TYR 273 HB2 -0.12 0.11 0.01 -0.04 3.06 3.01 1b6aA1 TYR 273 HB3 -0.12 -0.05 0.08 -0.04 2.98 2.85 1b6aA1 TYR 273 HD2 -0.24 0.03 0.00 -0.04 7.15 6.90 1b6aA1 TYR 273 HE2 -0.89 0.01 -0.06 -0.04 6.85 5.87 1b6aA1 ASP 274 H -0.00 0.61 -0.26 -0.55 8.40 8.20 1b6aA1 ASP 274 HA 0.03 0.05 0.09 -0.75 4.63 4.04 1b6aA1 ASP 274 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 1b6aA1 ASP 274 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.64 1b6aA1 THR 275 H 0.03 0.18 -0.12 -0.55 8.28 7.81 1b6aA1 THR 275 HA 0.03 0.10 0.56 -0.75 4.39 4.33 1b6aA1 THR 275 HB 0.07 -0.02 0.07 -0.04 4.32 4.39 1b6aA1 THR 275 HG23 0.18 0.05 -0.01 -0.04 1.22 1.40 1b6aA1 LEU 276 H 0.04 0.14 -0.29 -0.55 8.37 7.72 1b6aA1 LEU 276 HA -0.01 0.08 0.35 -0.75 4.35 4.01 1b6aA1 LEU 276 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.60 1b6aA1 LEU 276 HB3 0.07 0.12 0.06 -0.04 1.64 1.85 1b6aA1 LEU 276 HG -0.01 -0.00 -0.38 -0.04 1.64 1.21 1b6aA1 LEU 276 HD13 0.00 0.00 -0.21 -0.04 0.93 0.68 1b6aA1 LEU 276 HD23 0.02 0.00 -0.27 -0.04 0.89 0.61 1b6aA1 LEU 277 H 0.02 0.50 -0.21 -0.55 8.37 8.13 1b6aA1 LEU 277 HA 0.11 -0.01 0.32 -0.75 4.35 4.02 1b6aA1 LEU 277 HB2 0.04 0.09 0.06 -0.04 1.64 1.78 1b6aA1 LEU 277 HB3 0.10 0.02 -0.05 -0.04 1.64 1.68 1b6aA1 LEU 277 HG 0.12 -0.05 -0.03 -0.04 1.64 1.63 1b6aA1 LEU 277 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.68 1b6aA1 LEU 277 HD23 0.03 0.00 -0.13 -0.04 0.89 0.76 1b6aA1 LYS 278 H -0.07 0.53 -0.13 -0.55 8.42 8.20 1b6aA1 LYS 278 HA -0.18 0.01 0.41 -0.75 4.32 3.81 1b6aA1 LYS 278 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 1b6aA1 LYS 278 HB3 -0.08 0.08 0.17 -0.04 1.79 1.92 1b6aA1 LYS 278 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.18 1b6aA1 LYS 278 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 1b6aA1 LYS 278 HD2 0.16 -0.00 -0.03 -0.04 1.69 1.78 1b6aA1 LYS 278 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1b6aA1 LYS 278 HE2 0.11 -0.03 0.03 -0.04 2.99 3.07 1b6aA1 LYS 278 HE3 0.52 0.05 -0.03 -0.04 2.99 3.48 1b6aA1 ALA 279 H -0.37 0.59 -0.24 -0.55 8.40 7.84 1b6aA1 ALA 279 HA -1.78 0.04 0.33 -0.75 4.34 2.18 1b6aA1 ALA 279 HB3 -0.36 0.05 0.04 -0.04 1.41 1.10 1b6aA1 VAL 280 H -0.14 0.44 -0.27 -0.55 8.24 7.71 1b6aA1 VAL 280 HA -0.05 0.04 0.38 -0.75 4.13 3.75 1b6aA1 VAL 280 HB 0.12 0.08 -0.03 -0.04 2.12 2.25 1b6aA1 VAL 280 HG13 0.05 -0.03 -0.42 -0.04 0.97 0.53 1b6aA1 VAL 280 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.82 1b6aA1 LYS 281 H -0.22 0.69 -0.07 -0.55 8.42 8.27 1b6aA1 LYS 281 HA -0.41 -0.02 0.46 -0.75 4.32 3.60 1b6aA1 LYS 281 HB2 -1.08 0.04 0.10 -0.04 1.87 0.89 1b6aA1 LYS 281 HB3 -0.38 0.06 0.11 -0.04 1.79 1.54 1b6aA1 LYS 281 HG2 -0.28 -0.02 -0.13 -0.04 1.46 0.99 1b6aA1 LYS 281 HG3 -0.72 -0.03 0.05 -0.04 1.46 0.71 1b6aA1 LYS 281 HD2 -0.26 -0.01 -0.03 -0.04 1.69 1.35 1b6aA1 LYS 281 HD3 -0.20 0.03 -0.01 -0.04 1.68 1.46 1b6aA1 LYS 281 HE2 -0.73 -0.03 0.03 -0.04 2.99 2.22 1b6aA1 LYS 281 HE3 -0.74 0.00 -0.03 -0.04 2.99 2.18 1b6aA1 ASP 282 H -0.20 0.70 -0.17 -0.55 8.40 8.18 1b6aA1 ASP 282 HA -0.04 -0.00 0.46 -0.75 4.63 4.29 1b6aA1 ASP 282 HB2 -0.02 0.09 0.10 -0.04 2.71 2.84 1b6aA1 ASP 282 HB3 -0.00 0.12 0.05 -0.04 2.70 2.82 1b6aA1 ALA 283 H -0.07 0.59 -0.22 -0.55 8.40 8.16 1b6aA1 ALA 283 HA 0.01 0.00 0.46 -0.75 4.34 4.06 1b6aA1 ALA 283 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1b6aA1 THR 284 H -0.03 0.64 -0.14 -0.55 8.28 8.19 1b6aA1 THR 284 HA -0.00 -0.01 0.36 -0.75 4.39 3.98 1b6aA1 THR 284 HB 0.00 0.12 0.10 -0.04 4.32 4.50 1b6aA1 THR 284 HG23 0.05 -0.03 -0.26 -0.04 1.22 0.94 1b6aA1 ASN 285 H -0.02 0.59 -0.19 -0.55 8.53 8.36 1b6aA1 ASN 285 HA 0.02 -0.02 0.33 -0.75 4.76 4.34 1b6aA1 ASN 285 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 1b6aA1 ASN 285 HB3 -0.01 -0.06 -0.00 -0.04 2.79 2.68 1b6aA1 ASN 285 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1b6aA1 ASN 285 HD22 -0.05 -0.03 -0.08 -0.04 7.74 7.54 1b6aA1 THR 286 H -0.00 0.60 -0.24 -0.55 8.28 8.09 1b6aA1 THR 286 HA -0.01 0.00 0.51 -0.75 4.39 4.14 1b6aA1 THR 286 HB 0.01 0.13 0.15 -0.04 4.32 4.57 1b6aA1 THR 286 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 1b6aA1 GLY 287 H -0.01 0.62 -0.11 -0.55 8.43 8.39 1b6aA1 GLY 287 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 1b6aA1 GLY 287 HA3 -0.02 0.04 0.26 -0.51 4.01 3.78 1b6aA1 ILE 288 H -0.01 0.59 -0.19 -0.55 8.25 8.09 1b6aA1 ILE 288 HA -0.03 -0.04 0.42 -0.75 4.18 3.77 1b6aA1 ILE 288 HB -0.01 0.13 0.13 -0.04 1.89 2.11 1b6aA1 ILE 288 HG12 0.01 -0.10 -0.03 -0.04 1.49 1.34 1b6aA1 ILE 288 HG13 0.02 0.10 0.01 -0.04 1.21 1.30 1b6aA1 ILE 288 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1b6aA1 ILE 288 HD13 0.12 -0.03 -0.12 -0.04 0.88 0.81 1b6aA1 LYS 289 H -0.02 0.54 -0.17 -0.55 8.42 8.21 1b6aA1 LYS 289 HA -0.04 0.03 0.33 -0.75 4.32 3.89 1b6aA1 LYS 289 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.86 1b6aA1 LYS 289 HB3 -0.02 0.07 0.15 -0.04 1.79 1.96 1b6aA1 LYS 289 HG2 -0.02 0.01 -0.21 -0.04 1.46 1.20 1b6aA1 LYS 289 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.37 1b6aA1 LYS 289 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1b6aA1 LYS 289 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1b6aA1 LYS 289 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1b6aA1 LYS 289 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1b6aA1 CYS 290 H -0.02 0.45 -0.22 -0.55 8.50 8.17 1b6aA1 CYS 290 HA -0.02 -0.00 0.41 -0.75 4.58 4.22 1b6aA1 CYS 290 HB2 -0.03 0.07 0.09 -0.04 2.97 3.07 1b6aA1 CYS 290 HB3 -0.03 -0.14 -0.04 -0.04 2.97 2.72 1b6aA1 ALA 291 H -0.04 0.34 -0.35 -0.55 8.40 7.80 1b6aA1 ALA 291 HA -0.08 -0.10 0.27 -0.75 4.34 3.68 1b6aA1 ALA 291 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.28 1b6aA1 GLY 292 H -0.06 0.15 0.17 -0.55 8.43 8.14 1b6aA1 GLY 292 HA2 0.26 0.00 0.36 -0.51 4.01 4.12 1b6aA1 GLY 292 HA3 0.10 0.20 0.29 -0.51 4.01 4.09 1b6aA1 ILE 293 H -0.65 0.15 0.05 -0.55 8.25 7.26 1b6aA1 ILE 293 HA -0.13 0.02 0.32 -0.75 4.18 3.64 1b6aA1 ILE 293 HB -0.59 0.05 0.10 -0.04 1.89 1.40 1b6aA1 ILE 293 HG12 -0.13 -0.07 -0.26 -0.04 1.49 0.99 1b6aA1 ILE 293 HG13 -0.39 -0.03 -0.07 -0.04 1.21 0.68 1b6aA1 ILE 293 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 1b6aA1 ILE 293 HD13 -0.26 0.03 -0.08 -0.04 0.88 0.53 1b6aA1 ASP 294 H -0.07 0.68 0.31 -0.55 8.40 8.78 1b6aA1 ASP 294 HA -0.04 0.01 0.38 -0.75 4.63 4.22 1b6aA1 ASP 294 HB2 -0.08 0.31 -0.09 -0.04 2.71 2.80 1b6aA1 ASP 294 HB3 -0.05 -0.05 0.18 -0.04 2.70 2.75 1b6aA1 VAL 295 H -0.07 0.37 -0.32 -0.55 8.24 7.68 1b6aA1 VAL 295 HA -0.04 0.09 0.73 -0.75 4.13 4.16 1b6aA1 VAL 295 HB -0.07 -0.04 0.14 -0.04 2.12 2.11 1b6aA1 VAL 295 HG13 -0.05 0.04 -0.15 -0.04 0.97 0.77 1b6aA1 VAL 295 HG23 -0.03 0.08 -0.20 -0.04 0.95 0.75 1b6aA1 ARG 296 H -0.03 0.13 0.15 -0.55 8.46 8.16 1b6aA1 ARG 296 HA -0.02 0.25 0.50 -0.75 4.34 4.32 1b6aA1 ARG 296 HB2 -0.02 -0.13 0.13 -0.04 1.90 1.84 1b6aA1 ARG 296 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.74 1b6aA1 ARG 296 HG2 -0.01 0.12 0.06 -0.04 1.67 1.79 1b6aA1 ARG 296 HG3 -0.02 0.05 0.04 -0.04 1.67 1.71 1b6aA1 ARG 296 HD2 -0.01 0.07 0.06 -0.04 3.22 3.29 1b6aA1 ARG 296 HD3 -0.01 -0.07 0.07 -0.04 3.22 3.16 1b6aA1 LEU 297 H -0.02 0.85 0.24 -0.55 8.37 8.89 1b6aA1 LEU 297 HA -0.07 0.03 0.35 -0.75 4.35 3.92 1b6aA1 LEU 297 HB2 0.00 0.07 0.21 -0.04 1.64 1.88 1b6aA1 LEU 297 HB3 -0.01 0.02 0.16 -0.04 1.64 1.77 1b6aA1 LEU 297 HG -0.04 0.07 -0.01 -0.04 1.64 1.61 1b6aA1 LEU 297 HD13 0.07 0.03 -0.07 -0.04 0.93 0.93 1b6aA1 LEU 297 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 1b6aA1 CYS 298 H -0.01 0.28 -0.16 -0.55 8.50 8.07 1b6aA1 CYS 298 HA -0.00 0.03 0.37 -0.75 4.58 4.22 1b6aA1 CYS 298 HB2 0.00 -0.12 -0.11 -0.04 2.97 2.70 1b6aA1 CYS 298 HB3 0.00 0.06 -0.62 -0.04 2.97 2.38 1b6aA1 ASP 299 H -0.02 0.29 -0.39 -0.55 8.40 7.73 1b6aA1 ASP 299 HA -0.01 0.02 0.47 -0.75 4.63 4.36 1b6aA1 ASP 299 HB2 -0.02 0.19 0.11 -0.04 2.71 2.94 1b6aA1 ASP 299 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 1b6aA1 VAL 300 H -0.03 0.34 -0.18 -0.55 8.24 7.81 1b6aA1 VAL 300 HA -0.03 0.05 0.37 -0.75 4.13 3.77 1b6aA1 VAL 300 HB -0.06 0.17 0.13 -0.04 2.12 2.32 1b6aA1 VAL 300 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1b6aA1 VAL 300 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.72 1b6aA1 GLY 301 H -0.02 0.39 -0.21 -0.55 8.43 8.04 1b6aA1 GLY 301 HA2 0.00 0.19 0.15 -0.51 4.01 3.84 1b6aA1 GLY 301 HA3 0.00 0.07 -0.02 -0.51 4.01 3.55 1b6aA1 GLU 302 H -0.00 0.49 -0.27 -0.55 8.60 8.27 1b6aA1 GLU 302 HA 0.01 -0.06 0.43 -0.75 4.29 3.91 1b6aA1 GLU 302 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1b6aA1 GLU 302 HB3 -0.00 0.12 0.11 -0.04 1.99 2.18 1b6aA1 GLU 302 HG2 0.00 0.04 -0.13 -0.04 2.34 2.21 1b6aA1 GLU 302 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1b6aA1 ALA 303 H -0.00 0.58 -0.24 -0.55 8.40 8.19 1b6aA1 ALA 303 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 1b6aA1 ALA 303 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1b6aA1 ILE 304 H 0.00 0.63 -0.15 -0.55 8.25 8.18 1b6aA1 ILE 304 HA 0.01 0.01 0.46 -0.75 4.18 3.90 1b6aA1 ILE 304 HB 0.01 0.12 0.12 -0.04 1.89 2.10 1b6aA1 ILE 304 HG12 -0.00 0.07 0.05 -0.04 1.49 1.56 1b6aA1 ILE 304 HG13 -0.01 0.07 0.04 -0.04 1.21 1.28 1b6aA1 ILE 304 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1b6aA1 ILE 304 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1b6aA1 GLN 305 H 0.02 0.52 -0.27 -0.55 8.47 8.19 1b6aA1 GLN 305 HA 0.03 0.02 0.53 -0.75 4.36 4.19 1b6aA1 GLN 305 HB2 0.02 0.17 0.24 -0.04 2.15 2.55 1b6aA1 GLN 305 HB3 0.02 0.03 0.15 -0.04 2.02 2.17 1b6aA1 GLN 305 HG2 0.02 0.00 -0.18 -0.04 2.40 2.21 1b6aA1 GLN 305 HG3 0.03 0.02 0.14 -0.04 2.39 2.53 1b6aA1 GLN 305 HE21 0.02 -0.03 0.07 -0.04 6.97 6.99 1b6aA1 GLN 305 HE22 0.02 0.06 0.08 -0.04 7.69 7.81 1b6aA1 GLU 306 H 0.02 0.52 -0.20 -0.55 8.60 8.40 1b6aA1 GLU 306 HA 0.02 0.00 0.35 -0.75 4.29 3.90 1b6aA1 GLU 306 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1b6aA1 GLU 306 HB3 0.01 0.11 0.12 -0.04 1.99 2.18 1b6aA1 GLU 306 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 1b6aA1 GLU 306 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1b6aA1 VAL 307 H 0.04 0.46 -0.20 -0.55 8.24 7.99 1b6aA1 VAL 307 HA 0.06 0.02 0.48 -0.75 4.13 3.94 1b6aA1 VAL 307 HB 0.05 0.11 0.14 -0.04 2.12 2.38 1b6aA1 VAL 307 HG13 0.14 0.00 -0.27 -0.04 0.97 0.81 1b6aA1 VAL 307 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.93 1b6aA1 MET 308 H 0.07 0.68 -0.00 -0.55 8.47 8.66 1b6aA1 MET 308 HA 0.12 0.00 0.26 -0.75 4.52 4.15 1b6aA1 MET 308 HB2 0.04 0.10 0.11 -0.04 2.15 2.36 1b6aA1 MET 308 HB3 0.05 0.05 0.03 -0.04 2.03 2.12 1b6aA1 MET 308 HG2 0.02 -0.05 -0.15 -0.04 2.63 2.42 1b6aA1 MET 308 HG3 -0.02 0.01 -0.21 -0.04 2.56 2.30 1b6aA1 MET 308 HE3 0.02 0.02 -0.16 -0.04 2.10 1.93 1b6aA1 GLU 309 H 0.07 0.56 -0.23 -0.55 8.60 8.46 1b6aA1 GLU 309 HA 0.08 0.26 0.34 -0.75 4.29 4.22 1b6aA1 GLU 309 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1b6aA1 GLU 309 HB3 0.04 -0.11 0.13 -0.04 1.99 2.01 1b6aA1 GLU 309 HG2 0.05 0.18 0.12 -0.04 2.34 2.65 1b6aA1 GLU 309 HG3 0.05 0.02 0.13 -0.04 2.34 2.50 1b6aA1 SER 310 H 0.10 0.40 -0.50 -0.55 8.46 7.91 1b6aA1 SER 310 HA -0.02 0.01 0.52 -0.75 4.49 4.25 1b6aA1 SER 310 HB2 -0.11 -0.14 0.15 -0.04 3.95 3.81 1b6aA1 SER 310 HB3 -0.02 0.12 0.17 -0.04 3.93 4.15 1b6aA1 TYR 311 H 0.24 0.43 -0.31 -0.55 8.29 8.10 1b6aA1 TYR 311 HA 0.02 0.05 0.75 -0.75 4.56 4.62 1b6aA1 TYR 311 HB2 0.02 0.22 0.16 -0.04 3.06 3.42 1b6aA1 TYR 311 HB3 0.03 -0.08 -0.10 -0.04 2.98 2.78 1b6aA1 TYR 311 HD2 0.01 0.15 0.02 -0.04 7.15 7.29 1b6aA1 TYR 311 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 1b6aA1 GLU 312 H 0.09 0.19 0.23 -0.55 8.60 8.57 1b6aA1 GLU 312 HA 0.11 0.29 1.10 -0.75 4.29 5.04 1b6aA1 GLU 312 HB2 0.06 -0.02 0.04 -0.04 2.09 2.12 1b6aA1 GLU 312 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 1b6aA1 GLU 312 HG2 0.02 0.03 0.10 -0.04 2.34 2.45 1b6aA1 GLU 312 HG3 0.04 -0.06 0.01 -0.04 2.34 2.28 1b6aA1 VAL 313 H 0.15 0.72 0.37 -0.55 8.24 8.92 1b6aA1 VAL 313 HA 0.09 0.18 0.97 -0.75 4.13 4.62 1b6aA1 VAL 313 HB 0.10 -0.01 -0.01 -0.04 2.12 2.16 1b6aA1 VAL 313 HG13 0.10 -0.01 -0.38 -0.04 0.97 0.63 1b6aA1 VAL 313 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 1b6aA1 GLU 314 H 0.06 0.22 0.15 -0.55 8.60 8.49 1b6aA1 GLU 314 HA 0.09 0.38 1.00 -0.75 4.29 5.01 1b6aA1 GLU 314 HB2 0.03 0.03 -0.11 -0.04 2.09 1.99 1b6aA1 GLU 314 HB3 0.02 -0.03 0.10 -0.04 1.99 2.05 1b6aA1 GLU 314 HG2 0.02 -0.17 -0.28 -0.04 2.34 1.86 1b6aA1 GLU 314 HG3 0.01 0.11 -0.37 -0.04 2.34 2.04 1b6aA1 ILE 315 H 0.18 0.76 0.18 -0.55 8.25 8.81 1b6aA1 ILE 315 HA -0.04 0.09 0.84 -0.75 4.18 4.32 1b6aA1 ILE 315 HB 0.28 0.06 0.07 -0.04 1.89 2.25 1b6aA1 ILE 315 HG12 -0.10 0.19 -0.10 -0.04 1.49 1.43 1b6aA1 ILE 315 HG13 0.11 -0.11 -0.52 -0.04 1.21 0.64 1b6aA1 ILE 315 HG23 -0.24 -0.01 -0.10 -0.04 0.93 0.54 1b6aA1 ILE 315 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1b6aA1 ASP 316 H -0.02 0.16 0.09 -0.55 8.40 8.08 1b6aA1 ASP 316 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1b6aA1 ASP 316 HB2 0.10 0.16 -0.14 -0.04 2.71 2.79 1b6aA1 ASP 316 HB3 0.05 0.03 0.17 -0.04 2.70 2.91 1b6aA1 GLY 317 H 0.02 0.04 -0.26 -0.55 8.43 7.68 1b6aA1 GLY 317 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1b6aA1 GLY 317 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 1b6aA1 LYS 318 H 0.03 0.37 -0.45 -0.55 8.42 7.83 1b6aA1 LYS 318 HA -0.10 0.17 0.98 -0.75 4.32 4.61 1b6aA1 LYS 318 HB2 -0.04 0.02 -0.00 -0.04 1.87 1.80 1b6aA1 LYS 318 HB3 -0.05 0.03 0.07 -0.04 1.79 1.80 1b6aA1 LYS 318 HG2 -0.86 0.12 -0.10 -0.04 1.46 0.59 1b6aA1 LYS 318 HG3 -0.25 -0.06 0.15 -0.04 1.46 1.26 1b6aA1 LYS 318 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1b6aA1 LYS 318 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 1b6aA1 LYS 318 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.89 1b6aA1 LYS 318 HE3 -0.22 0.08 0.04 -0.04 2.99 2.85 1b6aA1 THR 319 H -0.19 0.15 0.16 -0.55 8.28 7.86 1b6aA1 THR 319 HA -0.03 0.28 1.20 -0.75 4.39 5.09 1b6aA1 THR 319 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1b6aA1 THR 319 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1b6aA1 TYR 320 H 0.15 0.67 0.38 -0.55 8.29 8.93 1b6aA1 TYR 320 HA 0.04 0.16 0.79 -0.75 4.56 4.79 1b6aA1 TYR 320 HB2 0.07 -0.12 -0.05 -0.04 3.06 2.92 1b6aA1 TYR 320 HB3 0.05 0.15 -0.05 -0.04 2.98 3.09 1b6aA1 TYR 320 HD2 0.06 0.03 -0.06 -0.04 7.15 7.14 1b6aA1 TYR 320 HE2 0.07 0.01 -0.01 -0.04 6.85 6.88 1b6aA1 GLN 321 H 0.12 0.15 0.13 -0.55 8.47 8.33 1b6aA1 GLN 321 HA 0.10 0.19 1.03 -0.75 4.36 4.93 1b6aA1 GLN 321 HB2 0.06 -0.08 0.10 -0.04 2.15 2.19 1b6aA1 GLN 321 HB3 0.07 -0.07 0.15 -0.04 2.02 2.13 1b6aA1 GLN 321 HG2 0.07 0.22 -0.19 -0.04 2.40 2.46 1b6aA1 GLN 321 HG3 0.06 0.15 0.08 -0.04 2.39 2.65 1b6aA1 GLN 321 HE21 0.03 -0.08 0.01 -0.04 6.97 6.90 1b6aA1 GLN 321 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 1b6aA1 VAL 322 H 0.12 0.53 0.18 -0.55 8.24 8.52 1b6aA1 VAL 322 HA 0.07 -0.00 0.28 -0.75 4.13 3.72 1b6aA1 VAL 322 HB 0.09 0.27 0.08 -0.04 2.12 2.53 1b6aA1 VAL 322 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 1b6aA1 VAL 322 HG23 0.08 -0.01 -0.15 -0.04 0.95 0.83 1b6aA1 LYS 323 H 0.04 0.37 0.32 -0.55 8.42 8.59 1b6aA1 LYS 323 HA 0.04 0.24 0.95 -0.75 4.32 4.80 1b6aA1 LYS 323 HB2 0.02 -0.15 0.07 -0.04 1.87 1.77 1b6aA1 LYS 323 HB3 0.03 0.10 -0.00 -0.04 1.79 1.87 1b6aA1 LYS 323 HG2 0.05 0.01 -0.06 -0.04 1.46 1.42 1b6aA1 LYS 323 HG3 0.06 0.13 -0.02 -0.04 1.46 1.59 1b6aA1 LYS 323 HD2 0.03 -0.09 -0.33 -0.04 1.69 1.25 1b6aA1 LYS 323 HD3 0.03 0.01 -0.09 -0.04 1.68 1.58 1b6aA1 LYS 323 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.93 1b6aA1 LYS 323 HE3 0.07 0.03 -0.02 -0.04 2.99 3.03 1b6aA1 PRO 324 HA 0.05 0.25 0.79 -0.51 4.44 5.02 1b6aA1 PRO 324 HB2 0.03 -0.04 -0.12 -0.04 2.28 2.12 1b6aA1 PRO 324 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1b6aA1 PRO 324 HG2 0.03 0.00 0.17 -0.04 2.03 2.20 1b6aA1 PRO 324 HG3 0.04 0.03 0.12 -0.04 2.03 2.18 1b6aA1 PRO 324 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 1b6aA1 PRO 324 HD3 0.04 0.24 0.19 -0.04 3.65 4.08 1b6aA1 ILE 325 H 0.07 0.43 0.15 -0.55 8.25 8.36 1b6aA1 ILE 325 HA -0.01 0.13 0.68 -0.75 4.18 4.22 1b6aA1 ILE 325 HB -0.06 0.01 0.03 -0.04 1.89 1.83 1b6aA1 ILE 325 HG12 -0.03 -0.09 -0.27 -0.04 1.49 1.06 1b6aA1 ILE 325 HG13 0.04 0.11 -0.36 -0.04 1.21 0.96 1b6aA1 ILE 325 HG23 -0.13 -0.07 -0.41 -0.04 0.93 0.28 1b6aA1 ILE 325 HD13 -0.09 -0.00 -0.25 -0.04 0.88 0.50 1b6aA1 ARG 326 H -0.01 0.73 0.25 -0.55 8.46 8.88 1b6aA1 ARG 326 HA 0.01 0.04 0.07 -0.75 4.34 3.70 1b6aA1 ARG 326 HB2 0.00 -0.04 0.07 -0.04 1.90 1.90 1b6aA1 ARG 326 HB3 0.00 0.10 0.12 -0.04 1.80 1.98 1b6aA1 ARG 326 HG2 -0.01 0.10 0.18 -0.04 1.67 1.90 1b6aA1 ARG 326 HG3 -0.01 -0.05 -0.14 -0.04 1.67 1.43 1b6aA1 ARG 326 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1b6aA1 ARG 326 HD3 0.00 0.08 0.03 -0.04 3.22 3.30 1b6aA1 ASN 327 H -0.04 0.01 -0.24 -0.55 8.53 7.72 1b6aA1 ASN 327 HA -0.02 0.25 0.86 -0.75 4.76 5.10 1b6aA1 ASN 327 HB2 -0.03 0.03 0.15 -0.04 2.88 2.99 1b6aA1 ASN 327 HB3 -0.02 0.01 0.01 -0.04 2.79 2.75 1b6aA1 ASN 327 HD21 -0.04 0.43 0.13 -0.04 7.03 7.50 1b6aA1 ASN 327 HD22 -0.03 0.00 0.04 -0.04 7.74 7.71 1b6aA1 LEU 328 H -0.05 0.47 -0.31 -0.55 8.37 7.93 1b6aA1 LEU 328 HA -0.11 0.17 0.72 -0.75 4.35 4.38 1b6aA1 LEU 328 HB2 -0.22 0.05 -0.00 -0.04 1.64 1.42 1b6aA1 LEU 328 HB3 -0.38 0.03 -0.01 -0.04 1.64 1.24 1b6aA1 LEU 328 HG -0.31 -0.15 -0.36 -0.04 1.64 0.78 1b6aA1 LEU 328 HD13 -1.19 -0.01 -0.18 -0.04 0.93 -0.49 1b6aA1 LEU 328 HD23 -0.36 0.05 -0.07 -0.04 0.89 0.47 1b6aA1 ASN 329 H 0.04 0.24 0.11 -0.55 8.53 8.37 1b6aA1 ASN 329 HA 0.08 0.18 0.84 -0.75 4.76 5.11 1b6aA1 ASN 329 HB2 0.08 -0.01 -0.09 -0.04 2.88 2.81 1b6aA1 ASN 329 HB3 0.07 0.01 -0.07 -0.04 2.79 2.76 1b6aA1 ASN 329 HD21 0.03 0.02 -0.29 -0.04 7.03 6.74 1b6aA1 ASN 329 HD22 0.04 -0.00 -0.24 -0.04 7.74 7.50 1b6aA1 GLY 330 H 0.07 0.52 0.29 -0.55 8.43 8.76 1b6aA1 GLY 330 HA2 0.10 0.11 0.81 -0.51 4.01 4.51 1b6aA1 GLY 330 HA3 0.01 0.06 0.58 -0.51 4.01 4.15 1b6aA1 HIS 331 H -0.25 0.54 0.35 -0.55 8.41 8.50 1b6aA1 HIS 331 HA -0.08 0.18 0.94 -0.75 4.63 4.92 1b6aA1 HIS 331 HB2 -0.79 -0.01 0.14 -0.04 3.26 2.56 1b6aA1 HIS 331 HB3 -0.57 0.07 -0.23 -0.04 3.20 2.42 1b6aA1 HIS 331 HD2 -0.08 0.09 -0.09 -0.04 6.97 6.84 1b6aA1 HIS 331 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.60 1b6aA1 SER 332 H -0.01 0.44 0.28 -0.55 8.46 8.63 1b6aA1 SER 332 HA -0.56 0.19 1.07 -0.75 4.49 4.43 1b6aA1 SER 332 HB2 -0.40 0.10 0.18 -0.04 3.95 3.79 1b6aA1 SER 332 HB3 -0.62 -0.03 0.14 -0.04 3.93 3.38 1b6aA1 ILE 333 H -0.22 0.64 0.40 -0.55 8.25 8.52 1b6aA1 ILE 333 HA 0.05 0.27 0.80 -0.75 4.18 4.55 1b6aA1 ILE 333 HB -0.01 -0.08 0.00 -0.04 1.89 1.76 1b6aA1 ILE 333 HG12 0.13 0.22 0.01 -0.04 1.49 1.81 1b6aA1 ILE 333 HG13 -0.08 -0.06 -0.35 -0.04 1.21 0.68 1b6aA1 ILE 333 HG23 0.16 0.02 -0.14 -0.04 0.93 0.93 1b6aA1 ILE 333 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 1b6aA1 GLY 334 H 0.01 0.76 0.21 -0.55 8.43 8.86 1b6aA1 GLY 334 HA2 0.04 0.17 0.86 -0.51 4.01 4.57 1b6aA1 GLY 334 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 1b6aA1 GLN 335 H 0.05 0.11 0.14 -0.55 8.47 8.22 1b6aA1 GLN 335 HA -0.07 0.25 0.47 -0.75 4.36 4.26 1b6aA1 GLN 335 HB2 0.04 -0.04 0.15 -0.04 2.15 2.25 1b6aA1 GLN 335 HB3 0.14 -0.02 0.15 -0.04 2.02 2.24 1b6aA1 GLN 335 HG2 -0.09 0.00 -0.07 -0.04 2.40 2.20 1b6aA1 GLN 335 HG3 -0.19 0.05 -0.04 -0.04 2.39 2.18 1b6aA1 GLN 335 HE21 0.06 -0.11 0.04 -0.04 6.97 6.92 1b6aA1 GLN 335 HE22 -0.06 0.65 0.16 -0.04 7.69 8.39 1b6aA1 TYR 336 H -0.30 0.58 0.36 -0.55 8.29 8.38 1b6aA1 TYR 336 HA 0.00 -0.02 0.28 -0.75 4.56 4.06 1b6aA1 TYR 336 HB2 0.17 0.16 0.00 -0.04 3.06 3.35 1b6aA1 TYR 336 HB3 0.11 -0.07 0.18 -0.04 2.98 3.16 1b6aA1 TYR 336 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.97 1b6aA1 TYR 336 HE2 -0.02 0.08 -0.08 -0.04 6.85 6.79 1b6aA1 ARG 337 H 0.06 0.58 -0.46 -0.55 8.46 8.09 1b6aA1 ARG 337 HA 0.07 0.22 0.80 -0.75 4.34 4.68 1b6aA1 ARG 337 HB2 -0.38 0.16 -0.37 -0.04 1.90 1.27 1b6aA1 ARG 337 HB3 -0.17 -0.22 -0.13 -0.04 1.80 1.24 1b6aA1 ARG 337 HG2 -0.20 -0.08 -0.57 -0.04 1.67 0.78 1b6aA1 ARG 337 HG3 -0.42 0.06 -0.08 -0.04 1.67 1.19 1b6aA1 ARG 337 HD2 -1.83 0.05 -0.09 -0.04 3.22 1.30 1b6aA1 ARG 337 HD3 -0.45 -0.09 -0.08 -0.04 3.22 2.56 1b6aA1 ILE 338 H 0.07 0.28 0.05 -0.55 8.25 8.09 1b6aA1 ILE 338 HA 0.11 0.03 0.30 -0.75 4.18 3.87 1b6aA1 ILE 338 HB 0.09 0.03 0.05 -0.04 1.89 2.02 1b6aA1 ILE 338 HG12 -0.33 -0.01 -0.09 -0.04 1.49 1.02 1b6aA1 ILE 338 HG13 -0.15 0.02 -0.17 -0.04 1.21 0.88 1b6aA1 ILE 338 HG23 -0.11 0.02 -0.00 -0.04 0.93 0.80 1b6aA1 ILE 338 HD13 0.17 -0.01 -0.08 -0.04 0.88 0.92 1b6aA1 HIS 339 H 0.04 0.13 -0.26 -0.55 8.41 7.77 1b6aA1 HIS 339 HA 0.05 0.34 0.91 -0.75 4.63 5.17 1b6aA1 HIS 339 HB2 -0.26 0.01 -0.10 -0.04 3.26 2.87 1b6aA1 HIS 339 HB3 -0.09 -0.01 0.12 -0.04 3.20 3.18 1b6aA1 HIS 339 HD2 -0.10 0.01 -0.08 -0.04 6.97 6.75 1b6aA1 HIS 339 HE1 0.05 -0.04 -0.43 -0.04 7.75 7.29 1b6aA1 ALA 340 H 0.12 0.71 -0.06 -0.55 8.40 8.62 1b6aA1 ALA 340 HA -0.09 0.15 0.38 -0.75 4.34 4.03 1b6aA1 ALA 340 HB3 -0.05 -0.02 -0.20 -0.04 1.41 1.10 1b6aA1 GLY 341 H 0.59 0.12 -0.31 -0.55 8.43 8.28 1b6aA1 GLY 341 HA2 -0.01 0.04 0.15 -0.51 4.01 3.68 1b6aA1 GLY 341 HA3 0.03 0.20 0.38 -0.51 4.01 4.11 1b6aA1 LYS 342 H 0.11 0.06 -0.11 -0.55 8.42 7.92 1b6aA1 LYS 342 HA 0.13 0.22 1.00 -0.75 4.32 4.91 1b6aA1 LYS 342 HB2 0.11 -0.09 0.09 -0.04 1.87 1.94 1b6aA1 LYS 342 HB3 0.21 0.08 -0.05 -0.04 1.79 1.99 1b6aA1 LYS 342 HG2 0.09 0.03 0.02 -0.04 1.46 1.55 1b6aA1 LYS 342 HG3 0.07 0.02 -0.07 -0.04 1.46 1.44 1b6aA1 LYS 342 HD2 0.18 -0.05 -0.02 -0.04 1.69 1.76 1b6aA1 LYS 342 HD3 0.17 0.02 -0.09 -0.04 1.68 1.74 1b6aA1 LYS 342 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.96 1b6aA1 LYS 342 HE3 0.06 -0.00 -0.01 -0.04 2.99 2.99 1b6aA1 THR 343 H 0.13 0.16 0.14 -0.55 8.28 8.15 1b6aA1 THR 343 HA 0.10 0.31 1.03 -0.75 4.39 5.08 1b6aA1 THR 343 HB 0.10 0.10 -0.01 -0.04 4.32 4.47 1b6aA1 THR 343 HG23 0.24 0.02 -0.18 -0.04 1.22 1.25 1b6aA1 VAL 344 H 0.07 0.64 -0.15 -0.55 8.24 8.25 1b6aA1 VAL 344 HA 0.01 0.17 0.87 -0.75 4.13 4.42 1b6aA1 VAL 344 HB 0.02 -0.14 0.16 -0.04 2.12 2.11 1b6aA1 VAL 344 HG13 -0.06 0.05 -0.08 -0.04 0.97 0.84 1b6aA1 VAL 344 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.63 1b6aA1 PRO 345 HA 0.03 0.13 0.50 -0.51 4.44 4.59 1b6aA1 PRO 345 HB2 0.02 0.17 0.10 -0.04 2.28 2.53 1b6aA1 PRO 345 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1b6aA1 PRO 345 HG2 0.00 -0.00 0.08 -0.04 2.03 2.06 1b6aA1 PRO 345 HG3 0.01 -0.13 -0.03 -0.04 2.03 1.83 1b6aA1 PRO 345 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 1b6aA1 PRO 345 HD3 0.02 0.17 0.03 -0.04 3.65 3.84 1b6aA1 ILE 346 H 0.03 0.24 0.24 -0.55 8.25 8.21 1b6aA1 ILE 346 HA 0.02 0.20 0.87 -0.75 4.18 4.51 1b6aA1 ILE 346 HB 0.04 -0.07 0.19 -0.04 1.89 2.01 1b6aA1 ILE 346 HG12 0.06 0.26 0.09 -0.04 1.49 1.87 1b6aA1 ILE 346 HG13 0.05 -0.05 -0.19 -0.04 1.21 0.98 1b6aA1 ILE 346 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.92 1b6aA1 ILE 346 HD13 0.14 0.01 0.07 -0.04 0.88 1.07 1b6aA1 VAL 347 H 0.02 0.09 0.10 -0.55 8.24 7.90 1b6aA1 VAL 347 HA 0.02 0.20 0.64 -0.75 4.13 4.24 1b6aA1 VAL 347 HB 0.01 -0.05 0.18 -0.04 2.12 2.23 1b6aA1 VAL 347 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 1b6aA1 VAL 347 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 1b6aA1 LYS 348 H 0.01 0.13 0.07 -0.55 8.42 8.08 1b6aA1 LYS 348 HA 0.01 0.06 0.52 -0.75 4.32 4.15 1b6aA1 LYS 348 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 1b6aA1 LYS 348 HB3 0.01 0.04 0.13 -0.04 1.79 1.92 1b6aA1 LYS 348 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1b6aA1 LYS 348 HG3 0.01 0.03 -0.28 -0.04 1.46 1.18 1b6aA1 LYS 348 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1b6aA1 LYS 348 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1b6aA1 LYS 348 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1b6aA1 LYS 348 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1b6aA1 GLY 349 H 0.00 0.10 0.15 -0.55 8.43 8.14 1b6aA1 GLY 349 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 1b6aA1 GLY 349 HA3 0.01 0.17 0.51 -0.51 4.01 4.18 1b6aA1 GLY 350 H 0.01 -0.00 -0.04 -0.55 8.43 7.84 1b6aA1 GLY 350 HA2 0.01 0.17 0.41 -0.51 4.01 4.09 1b6aA1 GLY 350 HA3 0.01 0.03 0.31 -0.51 4.01 3.86 1b6aA1 GLU 351 H 0.02 0.16 0.15 -0.55 8.60 8.39 1b6aA1 GLU 351 HA 0.01 0.17 0.62 -0.75 4.29 4.34 1b6aA1 GLU 351 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 1b6aA1 GLU 351 HB3 0.02 -0.10 0.09 -0.04 1.99 1.95 1b6aA1 GLU 351 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1b6aA1 GLU 351 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1b6aA1 ALA 352 H 0.01 0.21 0.17 -0.55 8.40 8.24 1b6aA1 ALA 352 HA -0.00 -0.01 0.65 -0.75 4.34 4.22 1b6aA1 ALA 352 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1b6aA1 THR 353 H 0.01 -0.00 -0.37 -0.55 8.28 7.38 1b6aA1 THR 353 HA 0.02 0.02 0.44 -0.75 4.39 4.11 1b6aA1 THR 353 HB 0.03 -0.00 0.05 -0.04 4.32 4.36 1b6aA1 THR 353 HG23 0.04 0.05 -0.04 -0.04 1.22 1.24 1b6aA1 ARG 354 H 0.01 0.08 0.20 -0.55 8.46 8.20 1b6aA1 ARG 354 HA -0.01 0.25 0.81 -0.75 4.34 4.64 1b6aA1 ARG 354 HB2 0.00 -0.08 0.09 -0.04 1.90 1.87 1b6aA1 ARG 354 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1b6aA1 ARG 354 HG2 -0.02 0.05 -0.47 -0.04 1.67 1.19 1b6aA1 ARG 354 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 1b6aA1 ARG 354 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1b6aA1 ARG 354 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.15 1b6aA1 MET 355 H -0.04 0.62 0.28 -0.55 8.47 8.79 1b6aA1 MET 355 HA 0.12 0.06 0.66 -0.75 4.52 4.61 1b6aA1 MET 355 HB2 -0.07 0.21 0.22 -0.04 2.15 2.47 1b6aA1 MET 355 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 1b6aA1 MET 355 HG2 -0.47 -0.03 -0.03 -0.04 2.63 2.06 1b6aA1 MET 355 HG3 -0.18 0.08 0.02 -0.04 2.56 2.44 1b6aA1 MET 355 HE3 -0.75 0.01 -0.10 -0.04 2.10 1.22 1b6aA1 GLU 356 H 0.15 0.18 0.16 -0.55 8.60 8.55 1b6aA1 GLU 356 HA 0.01 0.12 0.99 -0.75 4.29 4.66 1b6aA1 GLU 356 HB2 0.06 0.01 0.03 -0.04 2.09 2.15 1b6aA1 GLU 356 HB3 0.03 0.06 0.05 -0.04 1.99 2.09 1b6aA1 GLU 356 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 1b6aA1 GLU 356 HG3 0.05 0.08 -0.31 -0.04 2.34 2.11 1b6aA1 GLU 357 H -0.00 0.11 0.16 -0.55 8.60 8.33 1b6aA1 GLU 357 HA 0.02 0.09 0.47 -0.75 4.29 4.12 1b6aA1 GLU 357 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.16 1b6aA1 GLU 357 HB3 0.03 -0.02 0.14 -0.04 1.99 2.10 1b6aA1 GLU 357 HG2 0.09 0.04 -0.16 -0.04 2.34 2.27 1b6aA1 GLU 357 HG3 0.04 0.07 -0.06 -0.04 2.34 2.35 1b6aA1 GLY 358 H 0.09 0.74 0.39 -0.55 8.43 9.10 1b6aA1 GLY 358 HA2 0.30 -0.02 0.37 -0.51 4.01 4.16 1b6aA1 GLY 358 HA3 0.17 0.07 0.52 -0.51 4.01 4.26 1b6aA1 GLU 359 H 0.09 0.39 -0.18 -0.55 8.60 8.36 1b6aA1 GLU 359 HA 0.01 0.13 0.66 -0.75 4.29 4.34 1b6aA1 GLU 359 HB2 0.16 -0.00 0.11 -0.04 2.09 2.31 1b6aA1 GLU 359 HB3 -0.24 -0.01 0.12 -0.04 1.99 1.82 1b6aA1 GLU 359 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1b6aA1 GLU 359 HG3 0.06 0.08 -0.06 -0.04 2.34 2.38 1b6aA1 VAL 360 H -0.16 0.26 0.33 -0.55 8.24 8.12 1b6aA1 VAL 360 HA -0.08 0.24 1.04 -0.75 4.13 4.58 1b6aA1 VAL 360 HB -0.05 0.11 0.25 -0.04 2.12 2.39 1b6aA1 VAL 360 HG13 -0.23 0.01 -0.06 -0.04 0.97 0.65 1b6aA1 VAL 360 HG23 -0.13 -0.00 -0.07 -0.04 0.95 0.71 1b6aA1 TYR 361 H 0.02 0.59 0.37 -0.55 8.29 8.72 1b6aA1 TYR 361 HA -0.11 0.21 1.19 -0.75 4.56 5.09 1b6aA1 TYR 361 HB2 -0.07 -0.03 -0.00 -0.04 3.06 2.92 1b6aA1 TYR 361 HB3 -0.10 0.05 -0.25 -0.04 2.98 2.65 1b6aA1 TYR 361 HD2 -0.05 0.03 -0.35 -0.04 7.15 6.73 1b6aA1 TYR 361 HE2 -0.01 -0.04 -0.16 -0.04 6.85 6.59 1b6aA1 ALA 362 H -0.27 0.71 0.33 -0.55 8.40 8.63 1b6aA1 ALA 362 HA -0.09 0.24 0.97 -0.75 4.34 4.71 1b6aA1 ALA 362 HB3 -0.54 -0.01 0.15 -0.04 1.41 0.97 1b6aA1 ILE 363 H -0.02 0.60 0.19 -0.55 8.25 8.48 1b6aA1 ILE 363 HA -0.03 0.07 0.84 -0.75 4.18 4.31 1b6aA1 ILE 363 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 1b6aA1 ILE 363 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 1b6aA1 ILE 363 HG13 -0.03 0.04 -0.12 -0.04 1.21 1.06 1b6aA1 ILE 363 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 1b6aA1 ILE 363 HD13 -0.10 0.01 -0.19 -0.04 0.88 0.57 1b6aA1 GLU 364 H -0.02 0.25 0.16 -0.55 8.60 8.43 1b6aA1 GLU 364 HA -0.10 0.29 1.07 -0.75 4.29 4.79 1b6aA1 GLU 364 HB2 -0.29 0.05 -0.10 -0.04 2.09 1.71 1b6aA1 GLU 364 HB3 -0.08 -0.04 -0.20 -0.04 1.99 1.63 1b6aA1 GLU 364 HG2 0.05 -0.06 -0.01 -0.04 2.34 2.27 1b6aA1 GLU 364 HG3 0.15 -0.02 -0.37 -0.04 2.34 2.06 1b6aA1 THR 365 H -0.19 0.55 0.30 -0.55 8.28 8.40 1b6aA1 THR 365 HA 0.01 0.22 0.71 -0.75 4.39 4.56 1b6aA1 THR 365 HB 0.01 0.02 0.10 -0.04 4.32 4.40 1b6aA1 THR 365 HG23 -0.01 0.02 -0.32 -0.04 1.22 0.87 1b6aA1 PHE 366 H 0.16 0.25 0.14 -0.55 8.34 8.34 1b6aA1 PHE 366 HA -0.05 0.40 0.99 -0.75 4.62 5.20 1b6aA1 PHE 366 HB2 -0.05 -0.09 0.07 -0.04 3.15 3.04 1b6aA1 PHE 366 HB3 -0.07 0.02 -0.03 -0.04 3.06 2.94 1b6aA1 PHE 366 HD2 -0.08 0.02 -0.24 -0.04 7.28 6.94 1b6aA1 PHE 366 HE2 -0.09 0.14 -0.20 -0.04 7.38 7.19 1b6aA1 PHE 366 HZ -0.11 -0.02 -0.17 -0.04 7.32 6.97 1b6aA1 GLY 367 H 0.05 0.49 0.28 -0.55 8.43 8.70 1b6aA1 GLY 367 HA2 0.04 0.33 0.88 -0.51 4.01 4.75 1b6aA1 GLY 367 HA3 0.02 0.01 0.22 -0.51 4.01 3.74 1b6aA1 SER 368 H 0.01 0.58 0.31 -0.55 8.46 8.82 1b6aA1 SER 368 HA -0.02 0.39 1.07 -0.75 4.49 5.17 1b6aA1 SER 368 HB2 -0.02 0.05 -0.26 -0.04 3.95 3.67 1b6aA1 SER 368 HB3 -0.01 0.10 -0.10 -0.04 3.93 3.88 1b6aA1 THR 369 H -0.09 0.42 0.27 -0.55 8.28 8.33 1b6aA1 THR 369 HA -0.12 0.27 0.80 -0.75 4.39 4.58 1b6aA1 THR 369 HB -1.43 0.07 0.14 -0.04 4.32 3.05 1b6aA1 THR 369 HG23 -0.23 0.03 -0.08 -0.04 1.22 0.90 1b6aA1 GLY 370 H -0.06 -0.04 -0.20 -0.55 8.43 7.58 1b6aA1 GLY 370 HA2 -0.02 0.27 0.66 -0.51 4.01 4.41 1b6aA1 GLY 370 HA3 -0.05 -0.15 0.38 -0.51 4.01 3.68 1b6aA1 LYS 371 H -0.01 0.00 0.18 -0.55 8.42 8.04 1b6aA1 LYS 371 HA 0.01 0.21 0.45 -0.75 4.32 4.25 1b6aA1 LYS 371 HB2 0.00 -0.07 0.14 -0.04 1.87 1.90 1b6aA1 LYS 371 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 1b6aA1 LYS 371 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1b6aA1 LYS 371 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1b6aA1 LYS 371 HD2 0.01 0.08 0.03 -0.04 1.69 1.77 1b6aA1 LYS 371 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1b6aA1 LYS 371 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1b6aA1 LYS 371 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 1b6aA1 GLY 372 H -0.01 -0.10 -0.25 -0.55 8.43 7.52 1b6aA1 GLY 372 HA2 -0.01 0.01 0.15 -0.51 4.01 3.65 1b6aA1 GLY 372 HA3 0.00 0.29 0.54 -0.51 4.01 4.33 1b6aA1 VAL 373 H -0.02 0.08 -0.11 -0.55 8.24 7.65 1b6aA1 VAL 373 HA -0.04 0.03 0.55 -0.75 4.13 3.92 1b6aA1 VAL 373 HB 0.01 -0.08 -0.08 -0.04 2.12 1.92 1b6aA1 VAL 373 HG13 -0.00 0.05 -0.12 -0.04 0.97 0.85 1b6aA1 VAL 373 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.71 1b6aA1 VAL 374 H -0.08 0.15 -0.02 -0.55 8.24 7.74 1b6aA1 VAL 374 HA -0.12 0.31 0.71 -0.75 4.13 4.27 1b6aA1 VAL 374 HB -0.23 -0.02 -0.19 -0.04 2.12 1.64 1b6aA1 VAL 374 HG13 -0.21 -0.03 -0.47 -0.04 0.97 0.22 1b6aA1 VAL 374 HG23 -0.19 -0.00 -0.21 -0.04 0.95 0.51 1b6aA1 HIS 375 H -0.45 0.65 0.29 -0.55 8.41 8.35 1b6aA1 HIS 375 HA -0.06 0.14 0.62 -0.75 4.63 4.57 1b6aA1 HIS 375 HB2 -0.04 0.02 0.09 -0.04 3.26 3.28 1b6aA1 HIS 375 HB3 -0.05 -0.01 -0.04 -0.04 3.20 3.06 1b6aA1 HIS 375 HD2 -0.04 0.35 -0.32 -0.04 6.97 6.91 1b6aA1 HIS 375 HE1 -0.05 -0.07 -0.32 -0.04 7.75 7.26 1b6aA1 ASP 376 H 0.04 0.09 0.11 -0.55 8.40 8.09 1b6aA1 ASP 376 HA -0.07 0.33 0.59 -0.75 4.63 4.73 1b6aA1 ASP 376 HB2 0.01 -0.08 0.08 -0.04 2.71 2.68 1b6aA1 ASP 376 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.64 1b6aA1 ASP 377 H -0.05 0.66 0.26 -0.55 8.40 8.72 1b6aA1 ASP 377 HA 0.05 0.06 0.73 -0.75 4.63 4.71 1b6aA1 ASP 377 HB2 -0.03 0.10 -0.45 -0.04 2.71 2.29 1b6aA1 ASP 377 HB3 -0.10 -0.04 -0.14 -0.04 2.70 2.38 1b6aA1 MET 378 H 0.01 0.06 0.11 -0.55 8.47 8.10 1b6aA1 MET 378 HA 0.01 -0.04 0.35 -0.75 4.52 4.09 1b6aA1 MET 378 HB2 0.01 0.28 0.06 -0.04 2.15 2.45 1b6aA1 MET 378 HB3 0.03 -0.15 0.21 -0.04 2.03 2.07 1b6aA1 MET 378 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 1b6aA1 MET 378 HG3 -0.04 -0.04 -0.27 -0.04 2.56 2.17 1b6aA1 MET 378 HE3 -0.15 0.02 -0.07 -0.04 2.10 1.86 1b6aA1 GLU 379 H 0.05 0.02 0.16 -0.55 8.60 8.28 1b6aA1 GLU 379 HA 0.04 0.05 0.49 -0.75 4.29 4.12 1b6aA1 GLU 379 HB2 0.06 -0.05 0.14 -0.04 2.09 2.20 1b6aA1 GLU 379 HB3 0.08 -0.02 0.03 -0.04 1.99 2.04 1b6aA1 GLU 379 HG2 0.08 0.19 -0.01 -0.04 2.34 2.56 1b6aA1 GLU 379 HG3 0.06 -0.02 0.09 -0.04 2.34 2.43 1b6aA1 CYS 380 H 0.05 0.08 0.18 -0.55 8.50 8.25 1b6aA1 CYS 380 HA -0.03 0.18 0.74 -0.75 4.58 4.72 1b6aA1 CYS 380 HB2 -0.04 0.05 0.06 -0.04 2.97 2.99 1b6aA1 CYS 380 HB3 0.04 -0.05 0.03 -0.04 2.97 2.95 1b6aA1 SER 381 H -0.04 0.16 0.27 -0.55 8.46 8.31 1b6aA1 SER 381 HA 0.12 0.09 0.96 -0.75 4.49 4.90 1b6aA1 SER 381 HB2 -0.07 -0.13 -0.02 -0.04 3.95 3.69 1b6aA1 SER 381 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 1b6aA1 HIS 382 H -0.08 0.12 0.21 -0.55 8.41 8.11 1b6aA1 HIS 382 HA -0.33 0.26 0.88 -0.75 4.63 4.68 1b6aA1 HIS 382 HB2 -0.30 0.29 0.29 -0.04 3.26 3.51 1b6aA1 HIS 382 HB3 -0.39 0.06 0.07 -0.04 3.20 2.89 1b6aA1 HIS 382 HD2 -0.36 0.05 -0.07 -0.04 6.97 6.55 1b6aA1 HIS 382 HE1 -0.14 -0.05 -0.72 -0.04 7.75 6.80 1b6aA1 TYR 383 H -0.46 0.68 0.39 -0.55 8.29 8.35 1b6aA1 TYR 383 HA -0.09 0.26 0.74 -0.75 4.56 4.72 1b6aA1 TYR 383 HB2 -1.45 -0.05 -0.15 -0.04 3.06 1.36 1b6aA1 TYR 383 HB3 -0.35 0.01 -0.13 -0.04 2.98 2.47 1b6aA1 TYR 383 HD2 -0.17 0.05 -0.34 -0.04 7.15 6.65 1b6aA1 TYR 383 HE2 -0.01 -0.02 -0.26 -0.04 6.85 6.52 1b6aA1 MET 384 H 0.11 0.49 0.18 -0.55 8.47 8.70 1b6aA1 MET 384 HA 0.08 0.12 0.51 -0.75 4.52 4.48 1b6aA1 MET 384 HB2 -0.15 -0.05 -0.28 -0.04 2.15 1.63 1b6aA1 MET 384 HB3 0.12 -0.04 -0.09 -0.04 2.03 1.98 1b6aA1 MET 384 HG2 0.13 0.27 -0.18 -0.04 2.63 2.81 1b6aA1 MET 384 HG3 0.13 0.08 -0.44 -0.04 2.56 2.28 1b6aA1 MET 384 HE3 -0.12 -0.03 -0.05 -0.04 2.10 1.86 1b6aA1 LYS 385 H 0.30 0.25 0.02 -0.55 8.42 8.44 1b6aA1 LYS 385 HA 0.16 0.08 0.69 -0.75 4.32 4.50 1b6aA1 LYS 385 HB2 0.20 -0.08 0.07 -0.04 1.87 2.02 1b6aA1 LYS 385 HB3 0.16 0.08 0.05 -0.04 1.79 2.04 1b6aA1 LYS 385 HG2 0.06 0.16 -0.13 -0.04 1.46 1.52 1b6aA1 LYS 385 HG3 0.09 0.11 0.08 -0.04 1.46 1.70 1b6aA1 LYS 385 HD2 0.07 -0.12 -0.08 -0.04 1.69 1.52 1b6aA1 LYS 385 HD3 0.05 0.04 -0.15 -0.04 1.68 1.58 1b6aA1 LYS 385 HE2 0.01 0.20 -0.08 -0.04 2.99 3.07 1b6aA1 LYS 385 HE3 0.02 -0.09 -0.08 -0.04 2.99 2.80 1b6aA1 ASN 386 H 0.10 0.59 0.27 -0.55 8.53 8.95 1b6aA1 ASN 386 HA 0.13 -0.00 0.61 -0.75 4.76 4.75 1b6aA1 ASN 386 HB2 0.07 0.07 0.03 -0.04 2.88 3.00 1b6aA1 ASN 386 HB3 0.06 0.07 0.19 -0.04 2.79 3.07 1b6aA1 ASN 386 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1b6aA1 ASN 386 HD22 0.03 0.11 -0.00 -0.04 7.74 7.84 1b6aA1 PHE 387 H 0.25 0.12 0.19 -0.55 8.34 8.34 1b6aA1 PHE 387 HA 0.06 0.13 0.12 -0.75 4.62 4.17 1b6aA1 PHE 387 HB2 0.05 0.05 0.14 -0.04 3.15 3.36 1b6aA1 PHE 387 HB3 0.04 -0.07 0.06 -0.04 3.06 3.05 1b6aA1 PHE 387 HD2 0.06 0.04 -0.11 -0.04 7.28 7.22 1b6aA1 PHE 387 HE2 0.08 0.03 -0.09 -0.04 7.38 7.36 1b6aA1 PHE 387 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.31 1b6aA1 ASP 388 H 0.16 -0.02 -0.27 -0.55 8.40 7.72 1b6aA1 ASP 388 HA 0.08 0.13 0.48 -0.75 4.63 4.57 1b6aA1 ASP 388 HB2 0.08 -0.01 -0.02 -0.04 2.71 2.72 1b6aA1 ASP 388 HB3 0.07 -0.01 0.04 -0.04 2.70 2.75 1b6aA1 VAL 389 H 0.03 0.32 -0.32 -0.55 8.24 7.73 1b6aA1 VAL 389 HA 0.01 -0.02 0.60 -0.75 4.13 3.97 1b6aA1 VAL 389 HB 0.02 0.12 0.16 -0.04 2.12 2.38 1b6aA1 VAL 389 HG13 0.00 0.04 -0.06 -0.04 0.97 0.91 1b6aA1 VAL 389 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 1b6aA1 GLY 390 H 0.00 0.04 0.11 -0.55 8.43 8.03 1b6aA1 GLY 390 HA2 -0.01 0.18 0.60 -0.51 4.01 4.26 1b6aA1 GLY 390 HA3 0.01 -0.04 0.33 -0.51 4.01 3.81 1b6aA1 HIS 391 H 0.11 0.07 0.10 -0.55 8.41 8.14 1b6aA1 HIS 391 HA -0.02 0.04 0.46 -0.75 4.63 4.36 1b6aA1 HIS 391 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 1b6aA1 HIS 391 HB3 -0.02 -0.03 0.11 -0.04 3.20 3.22 1b6aA1 HIS 391 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.74 1b6aA1 HIS 391 HE1 -0.01 -0.01 -0.11 -0.04 7.75 7.57 1b6aA1 VAL 392 H -0.33 0.19 0.12 -0.55 8.24 7.67 1b6aA1 VAL 392 HA -0.24 0.20 0.85 -0.75 4.13 4.18 1b6aA1 VAL 392 HB -0.12 -0.07 0.08 -0.04 2.12 1.97 1b6aA1 VAL 392 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.72 1b6aA1 VAL 392 HG23 -0.06 0.07 -0.15 -0.04 0.95 0.77 1b6aA1 PRO 393 HA -0.12 0.05 0.55 -0.51 4.44 4.41 1b6aA1 PRO 393 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1b6aA1 PRO 393 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1b6aA1 PRO 393 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1b6aA1 PRO 393 HG3 0.10 0.04 -0.01 -0.04 2.03 2.12 1b6aA1 PRO 393 HD2 -0.10 0.10 0.18 -0.04 3.68 3.81 1b6aA1 PRO 393 HD3 -0.22 0.26 0.02 -0.04 3.65 3.67 1b6aA1 ILE 394 H -0.03 0.25 0.18 -0.55 8.25 8.10 1b6aA1 ILE 394 HA -0.02 0.15 0.87 -0.75 4.18 4.42 1b6aA1 ILE 394 HB -0.01 0.02 0.05 -0.04 1.89 1.91 1b6aA1 ILE 394 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.33 1b6aA1 ILE 394 HG13 -0.06 0.18 -0.51 -0.04 1.21 0.78 1b6aA1 ILE 394 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.69 1b6aA1 ILE 394 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1b6aA1 ARG 395 H -0.00 0.11 0.10 -0.55 8.46 8.12 1b6aA1 ARG 395 HA 0.01 0.25 0.90 -0.75 4.34 4.75 1b6aA1 ARG 395 HB2 0.00 -0.02 0.07 -0.04 1.90 1.92 1b6aA1 ARG 395 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1b6aA1 ARG 395 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 1b6aA1 ARG 395 HG3 0.01 -0.04 -0.29 -0.04 1.67 1.31 1b6aA1 ARG 395 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1b6aA1 ARG 395 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 1b6aA1 LEU 396 H 0.01 0.04 0.06 -0.55 8.37 7.93 1b6aA1 LEU 396 HA 0.01 0.14 0.41 -0.75 4.35 4.15 1b6aA1 LEU 396 HB2 0.01 -0.06 0.12 -0.04 1.64 1.68 1b6aA1 LEU 396 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 1b6aA1 LEU 396 HG 0.01 -0.03 0.11 -0.04 1.64 1.69 1b6aA1 LEU 396 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1b6aA1 LEU 396 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1b6aA1 PRO 397 HA 0.03 0.18 0.10 -0.51 4.44 4.23 1b6aA1 PRO 397 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1b6aA1 PRO 397 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1b6aA1 PRO 397 HG2 0.01 0.02 0.13 -0.04 2.03 2.14 1b6aA1 PRO 397 HG3 0.01 0.11 0.13 -0.04 2.03 2.24 1b6aA1 PRO 397 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 1b6aA1 PRO 397 HD3 0.01 0.27 0.28 -0.04 3.65 4.17 1b6aA1 ARG 398 H 0.03 0.12 0.01 -0.55 8.46 8.07 1b6aA1 ARG 398 HA 0.08 0.15 0.53 -0.75 4.34 4.35 1b6aA1 ARG 398 HB2 0.04 -0.07 0.09 -0.04 1.90 1.92 1b6aA1 ARG 398 HB3 0.07 0.07 0.10 -0.04 1.80 2.00 1b6aA1 ARG 398 HG2 0.02 0.09 0.06 -0.04 1.67 1.80 1b6aA1 ARG 398 HG3 0.02 -0.06 0.07 -0.04 1.67 1.67 1b6aA1 ARG 398 HD2 0.02 -0.07 0.03 -0.04 3.22 3.17 1b6aA1 ARG 398 HD3 0.02 0.10 0.07 -0.04 3.22 3.37 1b6aA1 THR 399 H 0.04 0.06 -0.27 -0.55 8.28 7.56 1b6aA1 THR 399 HA 0.04 0.04 0.43 -0.75 4.39 4.14 1b6aA1 THR 399 HB 0.02 0.05 0.03 -0.04 4.32 4.38 1b6aA1 THR 399 HG23 0.02 0.05 -0.08 -0.04 1.22 1.16 1b6aA1 LYS 400 H 0.03 0.67 -0.14 -0.55 8.42 8.43 1b6aA1 LYS 400 HA 0.01 0.04 0.38 -0.75 4.32 3.99 1b6aA1 LYS 400 HB2 0.02 0.02 -0.21 -0.04 1.87 1.66 1b6aA1 LYS 400 HB3 0.04 0.05 -0.00 -0.04 1.79 1.85 1b6aA1 LYS 400 HG2 0.04 -0.05 -0.25 -0.04 1.46 1.16 1b6aA1 LYS 400 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1b6aA1 LYS 400 HD2 0.02 0.08 -0.03 -0.04 1.69 1.73 1b6aA1 LYS 400 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 1b6aA1 LYS 400 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1b6aA1 LYS 400 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1b6aA1 HIS 401 H 0.13 0.56 -0.18 -0.55 8.41 8.37 1b6aA1 HIS 401 HA -0.01 0.04 0.41 -0.75 4.63 4.32 1b6aA1 HIS 401 HB2 0.00 0.02 0.13 -0.04 3.26 3.38 1b6aA1 HIS 401 HB3 0.01 0.06 0.19 -0.04 3.20 3.42 1b6aA1 HIS 401 HD2 0.02 -0.02 -0.10 -0.04 6.97 6.83 1b6aA1 HIS 401 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 1b6aA1 LEU 402 H 0.06 0.52 -0.14 -0.55 8.37 8.26 1b6aA1 LEU 402 HA -0.16 0.01 0.34 -0.75 4.35 3.78 1b6aA1 LEU 402 HB2 0.06 -0.01 0.09 -0.04 1.64 1.75 1b6aA1 LEU 402 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 1b6aA1 LEU 402 HG -0.05 0.03 -0.27 -0.04 1.64 1.31 1b6aA1 LEU 402 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 1b6aA1 LEU 402 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.69 1b6aA1 LEU 403 H -0.03 0.59 -0.14 -0.55 8.37 8.25 1b6aA1 LEU 403 HA -0.04 -0.00 0.44 -0.75 4.35 3.99 1b6aA1 LEU 403 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1b6aA1 LEU 403 HB3 -0.02 0.10 0.14 -0.04 1.64 1.81 1b6aA1 LEU 403 HG -0.02 -0.00 -0.13 -0.04 1.64 1.45 1b6aA1 LEU 403 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1b6aA1 LEU 403 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1b6aA1 ASN 404 H -0.09 0.54 -0.20 -0.55 8.53 8.23 1b6aA1 ASN 404 HA -0.07 0.01 0.44 -0.75 4.76 4.38 1b6aA1 ASN 404 HB2 -0.12 0.12 0.20 -0.04 2.88 3.04 1b6aA1 ASN 404 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.65 1b6aA1 ASN 404 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 1b6aA1 ASN 404 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.65 1b6aA1 VAL 405 H -0.30 0.59 -0.05 -0.55 8.24 7.93 1b6aA1 VAL 405 HA -0.23 0.01 0.41 -0.75 4.13 3.57 1b6aA1 VAL 405 HB -0.25 0.09 0.17 -0.04 2.12 2.09 1b6aA1 VAL 405 HG13 -0.19 -0.02 -0.10 -0.04 0.97 0.62 1b6aA1 VAL 405 HG23 -0.47 0.04 0.02 -0.04 0.95 0.50 1b6aA1 ILE 406 H -0.16 0.57 -0.19 -0.55 8.25 7.92 1b6aA1 ILE 406 HA -0.12 -0.02 0.31 -0.75 4.18 3.60 1b6aA1 ILE 406 HB -0.06 0.11 0.13 -0.04 1.89 2.03 1b6aA1 ILE 406 HG12 -0.78 -0.05 -0.09 -0.04 1.49 0.54 1b6aA1 ILE 406 HG13 -0.23 0.01 -0.03 -0.04 1.21 0.92 1b6aA1 ILE 406 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 1b6aA1 ILE 406 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 1b6aA1 ASN 407 H -0.09 0.62 -0.07 -0.55 8.53 8.44 1b6aA1 ASN 407 HA -0.04 0.02 0.39 -0.75 4.76 4.38 1b6aA1 ASN 407 HB2 -0.06 0.08 0.16 -0.04 2.88 3.01 1b6aA1 ASN 407 HB3 -0.05 -0.05 0.00 -0.04 2.79 2.65 1b6aA1 ASN 407 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 1b6aA1 ASN 407 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 1b6aA1 GLU 408 H -0.15 0.57 -0.15 -0.55 8.60 8.32 1b6aA1 GLU 408 HA -0.11 0.02 0.48 -0.75 4.29 3.93 1b6aA1 GLU 408 HB2 -0.18 0.08 0.13 -0.04 2.09 2.08 1b6aA1 GLU 408 HB3 -0.13 -0.07 0.03 -0.04 1.99 1.77 1b6aA1 GLU 408 HG2 -0.08 -0.07 0.02 -0.04 2.34 2.17 1b6aA1 GLU 408 HG3 -0.10 0.18 0.09 -0.04 2.34 2.46 1b6aA1 ASN 409 H -0.37 0.37 -0.15 -0.55 8.53 7.83 1b6aA1 ASN 409 HA -0.32 0.08 0.48 -0.75 4.76 4.24 1b6aA1 ASN 409 HB2 -1.19 0.09 0.05 -0.04 2.88 1.78 1b6aA1 ASN 409 HB3 -1.09 -0.05 -0.07 -0.04 2.79 1.54 1b6aA1 ASN 409 HD21 -0.22 -0.08 0.01 -0.04 7.03 6.70 1b6aA1 ASN 409 HD22 -0.34 0.49 0.17 -0.04 7.74 8.02 1b6aA1 PHE 410 H -0.29 0.49 0.12 -0.55 8.34 8.10 1b6aA1 PHE 410 HA 0.08 0.20 0.91 -0.75 4.62 5.06 1b6aA1 PHE 410 HB2 0.03 0.06 -0.03 -0.04 3.15 3.17 1b6aA1 PHE 410 HB3 0.25 0.17 -0.12 -0.04 3.06 3.32 1b6aA1 PHE 410 HD2 -0.20 0.06 -0.09 -0.04 7.28 7.01 1b6aA1 PHE 410 HE2 -0.16 -0.05 -0.14 -0.04 7.38 6.98 1b6aA1 PHE 410 HZ 0.10 0.01 -0.23 -0.04 7.32 7.17 1b6aA1 GLY 411 H 0.00 0.28 0.11 -0.55 8.43 8.28 1b6aA1 GLY 411 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 1b6aA1 GLY 411 HA3 -0.03 -0.02 0.55 -0.51 4.01 4.00 1b6aA1 THR 412 H 0.05 0.11 0.22 -0.55 8.28 8.12 1b6aA1 THR 412 HA 0.17 0.11 0.76 -0.75 4.39 4.67 1b6aA1 THR 412 HB 0.37 -0.04 0.19 -0.04 4.32 4.80 1b6aA1 THR 412 HG23 -0.14 -0.01 -0.08 -0.04 1.22 0.94 1b6aA1 LEU 413 H 0.23 0.53 -0.12 -0.55 8.37 8.46 1b6aA1 LEU 413 HA 0.21 0.00 0.70 -0.75 4.35 4.51 1b6aA1 LEU 413 HB2 0.33 0.07 0.10 -0.04 1.64 2.10 1b6aA1 LEU 413 HB3 0.28 0.20 0.12 -0.04 1.64 2.20 1b6aA1 LEU 413 HG 0.25 -0.05 0.06 -0.04 1.64 1.86 1b6aA1 LEU 413 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 1b6aA1 LEU 413 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 1b6aA1 ALA 414 H 0.17 0.14 0.24 -0.55 8.40 8.41 1b6aA1 ALA 414 HA -0.00 0.11 0.61 -0.75 4.34 4.31 1b6aA1 ALA 414 HB3 -0.10 -0.03 0.14 -0.04 1.41 1.38 1b6aA1 PHE 415 H -0.53 0.64 0.42 -0.55 8.34 8.33 1b6aA1 PHE 415 HA -0.39 0.12 0.63 -0.75 4.62 4.22 1b6aA1 PHE 415 HB2 -0.84 -0.12 0.08 -0.04 3.15 2.23 1b6aA1 PHE 415 HB3 -1.53 0.18 -0.17 -0.04 3.06 1.50 1b6aA1 PHE 415 HD2 -0.16 0.14 -0.20 -0.04 7.28 7.01 1b6aA1 PHE 415 HE2 -0.05 -0.06 -0.22 -0.04 7.38 7.01 1b6aA1 PHE 415 HZ 0.01 -0.04 -0.22 -0.04 7.32 7.02 1b6aA1 CYS 416 H -0.35 0.14 0.16 -0.55 8.50 7.90 1b6aA1 CYS 416 HA -0.19 0.44 0.80 -0.75 4.58 4.88 1b6aA1 CYS 416 HB2 -0.35 -0.01 0.14 -0.04 2.97 2.72 1b6aA1 CYS 416 HB3 -0.78 0.09 -0.10 -0.04 2.97 2.14 1b6aA1 ARG 417 H 0.04 0.40 0.23 -0.55 8.46 8.58 1b6aA1 ARG 417 HA 0.08 0.09 0.41 -0.75 4.34 4.16 1b6aA1 ARG 417 HB2 0.14 0.01 0.23 -0.04 1.90 2.23 1b6aA1 ARG 417 HB3 0.27 -0.05 0.11 -0.04 1.80 2.09 1b6aA1 ARG 417 HG2 0.26 -0.05 -0.01 -0.04 1.67 1.83 1b6aA1 ARG 417 HG3 0.22 0.07 -0.01 -0.04 1.67 1.92 1b6aA1 ARG 417 HD2 0.30 0.01 -0.04 -0.04 3.22 3.45 1b6aA1 ARG 417 HD3 0.27 0.15 0.15 -0.04 3.22 3.75 1b6aA1 ARG 418 H -0.01 0.20 -0.05 -0.55 8.46 8.04 1b6aA1 ARG 418 HA 0.14 0.01 0.37 -0.75 4.34 4.11 1b6aA1 ARG 418 HB2 -0.00 0.02 0.02 -0.04 1.90 1.89 1b6aA1 ARG 418 HB3 0.20 0.06 -0.06 -0.04 1.80 1.95 1b6aA1 ARG 418 HG2 0.08 -0.09 -0.03 -0.04 1.67 1.59 1b6aA1 ARG 418 HG3 0.02 0.03 0.10 -0.04 1.67 1.78 1b6aA1 ARG 418 HD2 0.08 -0.02 -0.06 -0.04 3.22 3.19 1b6aA1 ARG 418 HD3 0.02 -0.04 -0.15 -0.04 3.22 3.01 1b6aA1 TRP 419 H 0.17 0.12 -0.39 -0.55 7.97 7.33 1b6aA1 TRP 419 HA 0.08 0.10 0.61 -0.75 4.62 4.65 1b6aA1 TRP 419 HB2 0.01 0.01 0.10 -0.04 3.23 3.31 1b6aA1 TRP 419 HB3 0.23 0.11 0.01 -0.04 3.23 3.54 1b6aA1 TRP 419 HD1 0.04 -0.06 -0.30 -0.04 7.22 6.86 1b6aA1 TRP 419 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 1b6aA1 TRP 419 HE3 -0.16 0.04 0.01 -0.04 7.59 7.44 1b6aA1 TRP 419 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.36 1b6aA1 TRP 419 HZ3 0.07 0.34 -0.19 -0.04 7.13 7.31 1b6aA1 TRP 419 HH2 0.04 0.11 -0.49 -0.04 7.19 6.81 1b6aA1 LEU 420 H 0.15 0.30 -0.17 -0.55 8.37 8.10 1b6aA1 LEU 420 HA 0.06 0.16 0.71 -0.75 4.35 4.52 1b6aA1 LEU 420 HB2 -0.46 0.05 0.11 -0.04 1.64 1.30 1b6aA1 LEU 420 HB3 -0.55 -0.06 -0.05 -0.04 1.64 0.94 1b6aA1 LEU 420 HG 0.03 0.10 -0.07 -0.04 1.64 1.66 1b6aA1 LEU 420 HD13 -0.38 -0.03 -0.12 -0.04 0.93 0.36 1b6aA1 LEU 420 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 1b6aA1 ASP 421 H 0.12 0.43 -0.01 -0.55 8.40 8.39 1b6aA1 ASP 421 HA 0.17 0.20 0.42 -0.75 4.63 4.67 1b6aA1 ASP 421 HB2 0.15 0.12 0.17 -0.04 2.71 3.10 1b6aA1 ASP 421 HB3 0.13 -0.01 0.05 -0.04 2.70 2.82 1b6aA1 ARG 422 H 0.15 0.39 -0.24 -0.55 8.46 8.21 1b6aA1 ARG 422 HA 0.07 0.04 0.36 -0.75 4.34 4.06 1b6aA1 ARG 422 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 1b6aA1 ARG 422 HB3 0.11 -0.03 0.10 -0.04 1.80 1.94 1b6aA1 ARG 422 HG2 0.16 0.01 0.14 -0.04 1.67 1.94 1b6aA1 ARG 422 HG3 0.02 0.06 -0.15 -0.04 1.67 1.56 1b6aA1 ARG 422 HD2 0.09 -0.06 -0.03 -0.04 3.22 3.17 1b6aA1 ARG 422 HD3 -0.22 -0.01 0.00 -0.04 3.22 2.94 1b6aA1 LEU 423 H 0.07 0.23 -0.51 -0.55 8.37 7.61 1b6aA1 LEU 423 HA -0.00 0.13 0.71 -0.75 4.35 4.43 1b6aA1 LEU 423 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 1b6aA1 LEU 423 HB3 -0.03 -0.04 0.14 -0.04 1.64 1.67 1b6aA1 LEU 423 HG 0.04 0.14 0.04 -0.04 1.64 1.82 1b6aA1 LEU 423 HD13 -0.10 -0.03 0.00 -0.04 0.93 0.76 1b6aA1 LEU 423 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 1b6aA1 GLY 424 H 0.06 0.47 -0.45 -0.55 8.43 7.96 1b6aA1 GLY 424 HA2 0.05 0.01 0.25 -0.51 4.01 3.82 1b6aA1 GLY 424 HA3 0.04 0.07 0.40 -0.51 4.01 4.00 1b6aA1 GLU 425 H 0.07 0.34 -0.18 -0.55 8.60 8.28 1b6aA1 GLU 425 HA 0.13 0.11 0.70 -0.75 4.29 4.47 1b6aA1 GLU 425 HB2 -0.03 -0.03 -0.12 -0.04 2.09 1.87 1b6aA1 GLU 425 HB3 0.15 -0.08 -0.10 -0.04 1.99 1.93 1b6aA1 GLU 425 HG2 0.02 0.10 -0.13 -0.04 2.34 2.29 1b6aA1 GLU 425 HG3 -0.05 -0.05 -0.05 -0.04 2.34 2.15 1b6aA1 SER 426 H 0.16 0.31 0.17 -0.55 8.46 8.56 1b6aA1 SER 426 HA 0.18 0.06 0.49 -0.75 4.49 4.47 1b6aA1 SER 426 HB2 0.03 -0.11 0.13 -0.04 3.95 3.96 1b6aA1 SER 426 HB3 0.08 0.14 -0.11 -0.04 3.93 4.01 1b6aA1 LYS 427 H -0.11 0.14 0.12 -0.55 8.42 8.02 1b6aA1 LYS 427 HA -0.09 -0.03 0.39 -0.75 4.32 3.84 1b6aA1 LYS 427 HB2 0.02 0.25 -0.16 -0.04 1.87 1.94 1b6aA1 LYS 427 HB3 -0.00 -0.03 0.18 -0.04 1.79 1.90 1b6aA1 LYS 427 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1b6aA1 LYS 427 HG3 -0.00 -0.03 -0.15 -0.04 1.46 1.24 1b6aA1 LYS 427 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1b6aA1 LYS 427 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 1b6aA1 LYS 427 HE2 0.01 0.02 -0.06 -0.04 2.99 2.91 1b6aA1 LYS 427 HE3 0.01 0.05 -0.08 -0.04 2.99 2.92 1b6aA1 TYR 428 H -0.50 0.06 -0.11 -0.55 8.29 7.19 1b6aA1 TYR 428 HA 0.03 0.27 0.93 -0.75 4.56 5.04 1b6aA1 TYR 428 HB2 0.03 0.01 0.02 -0.04 3.06 3.07 1b6aA1 TYR 428 HB3 0.05 0.16 -0.21 -0.04 2.98 2.93 1b6aA1 TYR 428 HD2 0.02 -0.02 -0.52 -0.04 7.15 6.59 1b6aA1 TYR 428 HE2 0.03 0.10 -0.13 -0.04 6.85 6.81 1b6aA1 LEU 429 H -0.23 0.08 0.00 -0.55 8.37 7.68 1b6aA1 LEU 429 HA 0.05 0.14 0.04 -0.75 4.35 3.82 1b6aA1 LEU 429 HB2 -0.10 -0.01 0.10 -0.04 1.64 1.59 1b6aA1 LEU 429 HB3 -0.03 0.09 0.01 -0.04 1.64 1.67 1b6aA1 LEU 429 HG -0.48 -0.12 0.04 -0.04 1.64 1.04 1b6aA1 LEU 429 HD13 -0.09 0.03 0.02 -0.04 0.93 0.85 1b6aA1 LEU 429 HD23 0.05 0.03 -0.03 -0.04 0.89 0.90 1b6aA1 MET 430 H -0.02 0.08 -0.16 -0.55 8.47 7.83 1b6aA1 MET 430 HA 0.02 0.14 0.49 -0.75 4.52 4.41 1b6aA1 MET 430 HB2 -0.00 0.02 0.05 -0.04 2.15 2.17 1b6aA1 MET 430 HB3 0.01 0.01 -0.04 -0.04 2.03 1.98 1b6aA1 MET 430 HG2 0.01 0.04 -0.04 -0.04 2.63 2.60 1b6aA1 MET 430 HG3 0.02 -0.01 -0.14 -0.04 2.56 2.38 1b6aA1 MET 430 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1b6aA1 ALA 431 H 0.05 0.10 -0.38 -0.55 8.40 7.63 1b6aA1 ALA 431 HA 0.04 0.01 0.44 -0.75 4.34 4.08 1b6aA1 ALA 431 HB3 0.08 0.03 -0.08 -0.04 1.41 1.40 1b6aA1 LEU 432 H 0.09 0.55 -0.21 -0.55 8.37 8.25 1b6aA1 LEU 432 HA 0.03 0.05 0.28 -0.75 4.35 3.96 1b6aA1 LEU 432 HB2 0.09 0.01 -0.02 -0.04 1.64 1.68 1b6aA1 LEU 432 HB3 0.02 0.05 0.07 -0.04 1.64 1.75 1b6aA1 LEU 432 HG -0.28 0.01 -0.21 -0.04 1.64 1.12 1b6aA1 LEU 432 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.69 1b6aA1 LEU 432 HD23 -0.70 -0.01 -0.16 -0.04 0.89 -0.01 1b6aA1 LYS 433 H 0.03 0.54 -0.11 -0.55 8.42 8.33 1b6aA1 LYS 433 HA 0.05 0.04 0.32 -0.75 4.32 3.97 1b6aA1 LYS 433 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 1b6aA1 LYS 433 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 1b6aA1 LYS 433 HG2 0.03 -0.00 -0.12 -0.04 1.46 1.32 1b6aA1 LYS 433 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1b6aA1 LYS 433 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 1b6aA1 LYS 433 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1b6aA1 LYS 433 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1b6aA1 LYS 433 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1b6aA1 ASN 434 H 0.03 0.54 -0.20 -0.55 8.53 8.35 1b6aA1 ASN 434 HA 0.02 0.01 0.45 -0.75 4.76 4.48 1b6aA1 ASN 434 HB2 0.03 0.17 0.19 -0.04 2.88 3.22 1b6aA1 ASN 434 HB3 0.02 -0.05 0.00 -0.04 2.79 2.73 1b6aA1 ASN 434 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.88 1b6aA1 ASN 434 HD22 0.02 -0.09 -0.02 -0.04 7.74 7.62 1b6aA1 LEU 435 H 0.04 0.52 -0.14 -0.55 8.37 8.24 1b6aA1 LEU 435 HA 0.03 0.03 0.46 -0.75 4.35 4.11 1b6aA1 LEU 435 HB2 0.06 0.11 0.05 -0.04 1.64 1.82 1b6aA1 LEU 435 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 1b6aA1 LEU 435 HG 0.03 0.14 0.03 -0.04 1.64 1.79 1b6aA1 LEU 435 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 1b6aA1 LEU 435 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1b6aA1 CYS 436 H 0.05 0.45 -0.20 -0.55 8.50 8.26 1b6aA1 CYS 436 HA 0.06 0.44 0.64 -0.75 4.58 4.97 1b6aA1 CYS 436 HB2 0.07 0.03 0.16 -0.04 2.97 3.19 1b6aA1 CYS 436 HB3 0.06 -0.02 0.03 -0.04 2.97 3.00 1b6aA1 ASP 437 H 0.03 0.62 0.01 -0.55 8.40 8.51 1b6aA1 ASP 437 HA 0.01 0.04 0.40 -0.75 4.63 4.33 1b6aA1 ASP 437 HB2 0.02 0.04 0.17 -0.04 2.71 2.91 1b6aA1 ASP 437 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 1b6aA1 LEU 438 H 0.02 0.47 -0.19 -0.55 8.37 8.12 1b6aA1 LEU 438 HA 0.01 0.06 0.60 -0.75 4.35 4.26 1b6aA1 LEU 438 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1b6aA1 LEU 438 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1b6aA1 LEU 438 HG 0.01 0.08 0.05 -0.04 1.64 1.74 1b6aA1 LEU 438 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.78 1b6aA1 LEU 438 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1b6aA1 GLY 439 H 0.02 0.40 -0.54 -0.55 8.43 7.76 1b6aA1 GLY 439 HA2 0.01 0.11 0.28 -0.51 4.01 3.91 1b6aA1 GLY 439 HA3 0.01 0.02 0.48 -0.51 4.01 4.01 1b6aA1 ILE 440 H 0.03 0.24 -0.14 -0.55 8.25 7.82 1b6aA1 ILE 440 HA 0.03 0.10 0.54 -0.75 4.18 4.10 1b6aA1 ILE 440 HB 0.04 -0.03 0.11 -0.04 1.89 1.97 1b6aA1 ILE 440 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.45 1b6aA1 ILE 440 HG13 0.01 0.06 -0.17 -0.04 1.21 1.06 1b6aA1 ILE 440 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1b6aA1 ILE 440 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.77 1b6aA1 VAL 441 H 0.07 0.44 -0.08 -0.55 8.24 8.11 1b6aA1 VAL 441 HA 0.14 0.17 0.73 -0.75 4.13 4.41 1b6aA1 VAL 441 HB 0.13 -0.07 -0.30 -0.04 2.12 1.83 1b6aA1 VAL 441 HG13 0.24 -0.02 -0.37 -0.04 0.97 0.78 1b6aA1 VAL 441 HG23 0.20 -0.01 -0.27 -0.04 0.95 0.83 1b6aA1 ASP 442 H 0.13 0.68 0.16 -0.55 8.40 8.82 1b6aA1 ASP 442 HA -0.03 0.22 0.96 -0.75 4.63 5.03 1b6aA1 ASP 442 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 1b6aA1 ASP 442 HB3 -0.32 0.08 -0.01 -0.04 2.70 2.41 1b6aA1 PRO 443 HA -0.37 0.16 0.76 -0.51 4.44 4.48 1b6aA1 PRO 443 HB2 -0.19 -0.00 -0.02 -0.04 2.28 2.03 1b6aA1 PRO 443 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1b6aA1 PRO 443 HG2 -0.14 0.04 0.08 -0.04 2.03 1.97 1b6aA1 PRO 443 HG3 -0.02 0.00 0.04 -0.04 2.03 2.02 1b6aA1 PRO 443 HD2 -0.13 0.13 0.25 -0.04 3.68 3.88 1b6aA1 PRO 443 HD3 0.00 0.19 0.14 -0.04 3.65 3.94 1b6aA1 TYR 444 H -0.30 0.61 0.12 -0.55 8.29 8.17 1b6aA1 TYR 444 HA -0.14 0.18 0.72 -0.75 4.56 4.57 1b6aA1 TYR 444 HB2 -0.36 -0.08 0.01 -0.04 3.06 2.58 1b6aA1 TYR 444 HB3 -0.49 -0.01 0.03 -0.04 2.98 2.47 1b6aA1 TYR 444 HD2 -0.16 -0.02 -0.25 -0.04 7.15 6.68 1b6aA1 TYR 444 HE2 -0.07 0.02 -0.12 -0.04 6.85 6.64 1b6aA1 PRO 445 HA -0.08 -0.05 0.48 -0.51 4.44 4.27 1b6aA1 PRO 445 HB2 -0.04 0.14 -0.04 -0.04 2.28 2.30 1b6aA1 PRO 445 HB3 -0.06 -0.07 0.01 -0.04 2.02 1.86 1b6aA1 PRO 445 HG2 -0.06 0.02 -0.04 -0.04 2.03 1.92 1b6aA1 PRO 445 HG3 -0.07 0.00 -0.03 -0.04 2.03 1.90 1b6aA1 PRO 445 HD2 -0.13 0.15 0.04 -0.04 3.68 3.71 1b6aA1 PRO 445 HD3 -0.16 0.08 -0.25 -0.04 3.65 3.27 1b6aA1 PRO 446 HA -0.04 0.14 0.45 -0.51 4.44 4.47 1b6aA1 PRO 446 HB2 -0.04 0.05 0.00 -0.04 2.28 2.25 1b6aA1 PRO 446 HB3 0.02 -0.13 -0.06 -0.04 2.02 1.81 1b6aA1 PRO 446 HG2 0.08 -0.04 0.11 -0.04 2.03 2.14 1b6aA1 PRO 446 HG3 0.11 -0.03 0.13 -0.04 2.03 2.20 1b6aA1 PRO 446 HD2 -0.01 0.27 0.09 -0.04 3.68 3.99 1b6aA1 PRO 446 HD3 -0.01 -0.08 0.30 -0.04 3.65 3.81 1b6aA1 LEU 447 H -0.16 0.52 0.26 -0.55 8.37 8.45 1b6aA1 LEU 447 HA -0.20 0.29 0.78 -0.75 4.35 4.47 1b6aA1 LEU 447 HB2 -0.32 -0.13 0.11 -0.04 1.64 1.27 1b6aA1 LEU 447 HB3 -0.25 -0.04 -0.09 -0.04 1.64 1.22 1b6aA1 LEU 447 HG -0.14 0.18 -0.19 -0.04 1.64 1.45 1b6aA1 LEU 447 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 1b6aA1 LEU 447 HD23 -0.09 0.02 -0.27 -0.04 0.89 0.51 1b6aA1 CYS 448 H -0.42 0.71 0.30 -0.55 8.50 8.54 1b6aA1 CYS 448 HA -0.22 0.11 1.16 -0.75 4.58 4.88 1b6aA1 CYS 448 HB2 -0.44 0.02 -0.09 -0.04 2.97 2.42 1b6aA1 CYS 448 HB3 -0.20 0.05 -0.23 -0.04 2.97 2.55 1b6aA1 ASP 449 H -0.15 0.67 0.22 -0.55 8.40 8.59 1b6aA1 ASP 449 HA -0.04 0.31 0.76 -0.75 4.63 4.90 1b6aA1 ASP 449 HB2 -0.09 0.04 0.02 -0.04 2.71 2.63 1b6aA1 ASP 449 HB3 -0.08 0.04 0.05 -0.04 2.70 2.67 1b6aA1 ILE 450 H -0.00 -0.06 0.17 -0.55 8.25 7.81 1b6aA1 ILE 450 HA 0.09 0.10 0.26 -0.75 4.18 3.88 1b6aA1 ILE 450 HB -0.01 0.08 0.08 -0.04 1.89 1.99 1b6aA1 ILE 450 HG12 -0.02 -0.28 0.15 -0.04 1.49 1.29 1b6aA1 ILE 450 HG13 -0.04 0.10 -0.24 -0.04 1.21 0.99 1b6aA1 ILE 450 HG23 0.01 0.01 0.07 -0.04 0.93 0.97 1b6aA1 ILE 450 HD13 -0.00 0.04 -0.01 -0.04 0.88 0.86 1b6aA1 LYS 451 H 0.00 0.10 0.15 -0.55 8.42 8.12 1b6aA1 LYS 451 HA -0.05 -0.00 0.45 -0.75 4.32 3.96 1b6aA1 LYS 451 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 1b6aA1 LYS 451 HB3 -0.02 0.03 0.13 -0.04 1.79 1.88 1b6aA1 LYS 451 HG2 -0.03 -0.03 0.10 -0.04 1.46 1.46 1b6aA1 LYS 451 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 1b6aA1 LYS 451 HD2 -0.02 0.02 -0.13 -0.04 1.69 1.51 1b6aA1 LYS 451 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1b6aA1 LYS 451 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1b6aA1 LYS 451 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1b6aA1 GLY 452 H -0.11 0.10 0.20 -0.55 8.43 8.08 1b6aA1 GLY 452 HA2 -0.15 -0.02 0.33 -0.51 4.01 3.66 1b6aA1 GLY 452 HA3 -0.10 0.15 0.50 -0.51 4.01 4.05 1b6aA1 SER 453 H -0.18 0.44 -0.25 -0.55 8.46 7.92 1b6aA1 SER 453 HA -0.39 0.19 0.57 -0.75 4.49 4.11 1b6aA1 SER 453 HB2 -0.15 -0.17 0.01 -0.04 3.95 3.60 1b6aA1 SER 453 HB3 -0.12 0.01 -0.04 -0.04 3.93 3.74 1b6aA1 TYR 454 H -0.21 0.08 0.12 -0.55 8.29 7.73 1b6aA1 TYR 454 HA -0.10 0.20 0.71 -0.75 4.56 4.61 1b6aA1 TYR 454 HB2 -0.08 -0.06 0.04 -0.04 3.06 2.91 1b6aA1 TYR 454 HB3 -0.12 0.07 -0.05 -0.04 2.98 2.84 1b6aA1 TYR 454 HD2 -0.09 -0.02 -0.02 -0.04 7.15 6.98 1b6aA1 TYR 454 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.83 1b6aA1 THR 455 H -0.02 0.51 0.17 -0.55 8.28 8.38 1b6aA1 THR 455 HA -0.01 0.31 1.12 -0.75 4.39 5.05 1b6aA1 THR 455 HB 0.01 0.04 -0.03 -0.04 4.32 4.30 1b6aA1 THR 455 HG23 -0.07 -0.06 -0.27 -0.04 1.22 0.79 1b6aA1 ALA 456 H -0.01 0.54 0.32 -0.55 8.40 8.71 1b6aA1 ALA 456 HA -0.15 0.18 0.69 -0.75 4.34 4.31 1b6aA1 ALA 456 HB3 -0.07 -0.01 -0.11 -0.04 1.41 1.18 1b6aA1 GLN 457 H -0.38 0.23 0.06 -0.55 8.47 7.84 1b6aA1 GLN 457 HA -0.39 0.37 0.89 -0.75 4.36 4.47 1b6aA1 GLN 457 HB2 -0.35 0.02 -0.19 -0.04 2.15 1.59 1b6aA1 GLN 457 HB3 -0.37 -0.06 -0.11 -0.04 2.02 1.44 1b6aA1 GLN 457 HG2 -0.52 0.01 -0.43 -0.04 2.40 1.41 1b6aA1 GLN 457 HG3 -1.52 0.05 -0.14 -0.04 2.39 0.74 1b6aA1 GLN 457 HE21 -0.00 -0.05 -0.20 -0.04 6.97 6.68 1b6aA1 GLN 457 HE22 -0.31 0.02 -0.24 -0.04 7.69 7.12 1b6aA1 PHE 458 H -0.16 0.40 0.22 -0.55 8.34 8.24 1b6aA1 PHE 458 HA -0.23 0.28 0.44 -0.75 4.62 4.35 1b6aA1 PHE 458 HB2 -0.15 -0.03 -0.03 -0.04 3.15 2.91 1b6aA1 PHE 458 HB3 -0.14 0.05 0.08 -0.04 3.06 3.01 1b6aA1 PHE 458 HD2 -0.36 -0.01 -0.11 -0.04 7.28 6.76 1b6aA1 PHE 458 HE2 -0.25 -0.01 0.06 -0.04 7.38 7.14 1b6aA1 PHE 458 HZ -0.13 0.06 0.07 -0.04 7.32 7.29 1b6aA1 GLU 459 H -0.01 0.54 0.34 -0.55 8.60 8.92 1b6aA1 GLU 459 HA -0.05 0.36 1.01 -0.75 4.29 4.85 1b6aA1 GLU 459 HB2 -0.15 -0.00 -0.29 -0.04 2.09 1.61 1b6aA1 GLU 459 HB3 -0.06 -0.16 -0.10 -0.04 1.99 1.63 1b6aA1 GLU 459 HG2 -0.03 0.12 -0.40 -0.04 2.34 2.00 1b6aA1 GLU 459 HG3 -0.05 -0.00 -0.41 -0.04 2.34 1.83 1b6aA1 HIS 460 H 0.04 0.58 0.35 -0.55 8.41 8.84 1b6aA1 HIS 460 HA -0.01 0.12 0.87 -0.75 4.63 4.86 1b6aA1 HIS 460 HB2 -0.01 0.02 0.03 -0.04 3.26 3.26 1b6aA1 HIS 460 HB3 -0.05 -0.00 -0.03 -0.04 3.20 3.07 1b6aA1 HIS 460 HD2 0.04 0.01 -0.12 -0.04 6.97 6.86 1b6aA1 HIS 460 HE1 -0.47 0.03 -0.07 -0.04 7.75 7.20 1b6aA1 THR 461 H 0.06 0.06 0.23 -0.55 8.28 8.08 1b6aA1 THR 461 HA -0.02 0.34 1.16 -0.75 4.39 5.11 1b6aA1 THR 461 HB -0.01 -0.10 0.19 -0.04 4.32 4.36 1b6aA1 THR 461 HG23 -0.06 0.04 -0.06 -0.04 1.22 1.10 1b6aA1 ILE 462 H -0.03 0.76 0.45 -0.55 8.25 8.88 1b6aA1 ILE 462 HA -0.12 0.18 1.21 -0.75 4.18 4.70 1b6aA1 ILE 462 HB -0.08 0.05 -0.04 -0.04 1.89 1.78 1b6aA1 ILE 462 HG12 0.03 0.07 0.07 -0.04 1.49 1.62 1b6aA1 ILE 462 HG13 0.05 -0.12 -0.09 -0.04 1.21 1.01 1b6aA1 ILE 462 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 1b6aA1 ILE 462 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 1b6aA1 LEU 463 H -0.20 0.69 0.40 -0.55 8.37 8.71 1b6aA1 LEU 463 HA -0.21 0.21 1.06 -0.75 4.35 4.66 1b6aA1 LEU 463 HB2 -0.46 -0.10 0.20 -0.04 1.64 1.24 1b6aA1 LEU 463 HB3 -0.59 0.05 0.02 -0.04 1.64 1.08 1b6aA1 LEU 463 HG -0.28 -0.01 0.02 -0.04 1.64 1.32 1b6aA1 LEU 463 HD13 -0.18 -0.00 -0.01 -0.04 0.93 0.70 1b6aA1 LEU 463 HD23 -0.70 0.03 -0.11 -0.04 0.89 0.07 1b6aA1 LEU 464 H -0.05 0.79 0.20 -0.55 8.37 8.77 1b6aA1 LEU 464 HA 0.08 0.13 0.78 -0.75 4.35 4.58 1b6aA1 LEU 464 HB2 0.09 0.00 0.27 -0.04 1.64 1.96 1b6aA1 LEU 464 HB3 0.11 -0.06 0.01 -0.04 1.64 1.66 1b6aA1 LEU 464 HG 0.17 0.08 -0.16 -0.04 1.64 1.69 1b6aA1 LEU 464 HD13 0.13 -0.01 -0.23 -0.04 0.93 0.78 1b6aA1 LEU 464 HD23 0.14 -0.01 -0.27 -0.04 0.89 0.71 1b6aA1 ARG 465 H -0.22 0.41 0.15 -0.55 8.46 8.24 1b6aA1 ARG 465 HA -0.28 0.09 0.42 -0.75 4.34 3.82 1b6aA1 ARG 465 HB2 -0.36 0.23 0.13 -0.04 1.90 1.86 1b6aA1 ARG 465 HB3 -0.34 -0.12 0.09 -0.04 1.80 1.40 1b6aA1 ARG 465 HG2 -2.32 0.03 0.00 -0.04 1.67 -0.66 1b6aA1 ARG 465 HG3 -1.15 -0.05 -0.09 -0.04 1.67 0.34 1b6aA1 ARG 465 HD2 -1.23 0.00 -0.03 -0.04 3.22 1.92 1b6aA1 ARG 465 HD3 -0.59 0.01 -0.06 -0.04 3.22 2.54 1b6aA1 PRO 466 HA 0.07 0.08 0.48 -0.51 4.44 4.56 1b6aA1 PRO 466 HB2 0.09 0.11 0.09 -0.04 2.28 2.53 1b6aA1 PRO 466 HB3 0.08 -0.03 0.13 -0.04 2.02 2.15 1b6aA1 PRO 466 HG2 0.19 0.05 -0.17 -0.04 2.03 2.06 1b6aA1 PRO 466 HG3 0.15 0.05 0.03 -0.04 2.03 2.22 1b6aA1 PRO 466 HD2 0.16 0.07 0.24 -0.04 3.68 4.10 1b6aA1 PRO 466 HD3 0.22 0.17 0.24 -0.04 3.65 4.24 1b6aA1 THR 467 H 0.00 0.08 -0.21 -0.55 8.28 7.60 1b6aA1 THR 467 HA 0.05 0.14 0.42 -0.75 4.39 4.25 1b6aA1 THR 467 HB -0.01 0.02 0.04 -0.04 4.32 4.33 1b6aA1 THR 467 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 1b6aA1 CYS 468 H -0.01 0.34 -0.29 -0.55 8.50 7.99 1b6aA1 CYS 468 HA -0.39 0.06 0.54 -0.75 4.58 4.04 1b6aA1 CYS 468 HB2 -0.25 0.15 0.02 -0.04 2.97 2.85 1b6aA1 CYS 468 HB3 -0.14 0.18 -0.33 -0.04 2.97 2.64 1b6aA1 LYS 469 H -0.68 0.67 0.26 -0.55 8.42 8.12 1b6aA1 LYS 469 HA -0.32 0.16 0.95 -0.75 4.32 4.35 1b6aA1 LYS 469 HB2 -0.59 -0.04 0.04 -0.04 1.87 1.23 1b6aA1 LYS 469 HB3 -0.46 0.10 0.08 -0.04 1.79 1.46 1b6aA1 LYS 469 HG2 -0.18 -0.07 -0.32 -0.04 1.46 0.84 1b6aA1 LYS 469 HG3 -0.12 -0.07 -0.15 -0.04 1.46 1.08 1b6aA1 LYS 469 HD2 -0.07 0.02 -0.10 -0.04 1.69 1.50 1b6aA1 LYS 469 HD3 -0.01 -0.01 -0.17 -0.04 1.68 1.45 1b6aA1 LYS 469 HE2 -0.18 -0.07 -0.08 -0.04 2.99 2.62 1b6aA1 LYS 469 HE3 -0.12 -0.15 -0.09 -0.04 2.99 2.58 1b6aA1 GLU 470 H -0.25 0.57 0.31 -0.55 8.60 8.69 1b6aA1 GLU 470 HA -0.20 0.39 1.01 -0.75 4.29 4.74 1b6aA1 GLU 470 HB2 -0.27 -0.01 -0.12 -0.04 2.09 1.66 1b6aA1 GLU 470 HB3 -0.28 -0.09 0.17 -0.04 1.99 1.75 1b6aA1 GLU 470 HG2 -0.15 -0.08 -0.40 -0.04 2.34 1.67 1b6aA1 GLU 470 HG3 -0.15 0.14 -0.41 -0.04 2.34 1.88 1b6aA1 VAL 471 H -0.17 0.76 0.20 -0.55 8.24 8.48 1b6aA1 VAL 471 HA -0.15 0.12 0.84 -0.75 4.13 4.19 1b6aA1 VAL 471 HB -0.21 -0.06 0.29 -0.04 2.12 2.10 1b6aA1 VAL 471 HG13 -0.34 -0.02 -0.00 -0.04 0.97 0.56 1b6aA1 VAL 471 HG23 -0.14 0.05 -0.04 -0.04 0.95 0.78 1b6aA1 VAL 472 H -0.13 0.44 0.27 -0.55 8.24 8.26 1b6aA1 VAL 472 HA -0.09 -0.05 0.11 -0.75 4.13 3.35 1b6aA1 VAL 472 HB -0.12 -0.02 0.00 -0.04 2.12 1.94 1b6aA1 VAL 472 HG13 -0.07 0.05 -0.11 -0.04 0.97 0.80 1b6aA1 VAL 472 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 1b6aA1 SER 473 H -0.10 0.17 -0.05 -0.55 8.46 7.93 1b6aA1 SER 473 HA -0.04 0.23 0.69 -0.75 4.49 4.61 1b6aA1 SER 473 HB2 -0.04 0.03 0.16 -0.04 3.95 4.06 1b6aA1 SER 473 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 1b6aA1 ARG 474 H -0.27 0.32 -0.33 -0.55 8.46 7.62 1b6aA1 ARG 474 HA -0.56 -0.03 0.39 -0.75 4.34 3.39 1b6aA1 ARG 474 HB2 -0.39 -0.04 0.16 -0.04 1.90 1.60 1b6aA1 ARG 474 HB3 -0.20 -0.05 0.14 -0.04 1.80 1.65 1b6aA1 ARG 474 HG2 -0.15 -0.04 -0.01 -0.04 1.67 1.42 1b6aA1 ARG 474 HG3 -0.15 0.15 -0.14 -0.04 1.67 1.48 1b6aA1 ARG 474 HD2 -0.10 0.04 0.02 -0.04 3.22 3.14 1b6aA1 ARG 474 HD3 -0.29 -0.05 0.08 -0.04 3.22 2.92 1b6aA1 GLY 475 H -0.18 -0.07 0.20 -0.55 8.43 7.83 1b6aA1 GLY 475 HA2 -0.07 0.32 0.86 -0.51 4.01 4.61 1b6aA1 GLY 475 HA3 -0.10 -0.04 0.37 -0.51 4.01 3.73 1b6aA1 ASP 476 H -0.03 0.21 0.14 -0.55 8.40 8.17 1b6aA1 ASP 476 HA -0.03 0.20 0.64 -0.75 4.63 4.68 1b6aA1 ASP 476 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 1b6aA1 ASP 476 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 1b6aA1 ASP 477 H -0.05 -0.08 -0.23 -0.55 8.40 7.49 1b6aA1 ASP 477 HA 0.03 0.20 0.66 -0.75 4.63 4.76 1b6aA1 ASP 477 HB2 0.10 0.06 -0.03 -0.04 2.71 2.80 1b6aA1 ASP 477 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 1b6aA1 TYR 478 H -0.14 -0.08 -0.11 -0.55 8.29 7.42 1b6aA1 TYR 478 HA -0.00 0.21 0.26 -0.75 4.56 4.27 1b6aA1 TYR 478 HB2 -0.03 0.00 0.07 -0.04 3.06 3.06 1b6aA1 TYR 478 HB3 0.00 0.13 -0.11 -0.04 2.98 2.96 1b6aA1 TYR 478 HD2 -0.05 -0.03 -0.11 -0.04 7.15 6.93 1b6aA1 TYR 478 HE2 -0.29 0.08 0.01 -0.04 6.85 6.60