============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 -19.812 25.214 20.913 -99.200 -91.000 TRP6 4 1.020 -17.902 24.084 20.064 -99.200 -91.000 PHE 5 1.000 -16.551 31.072 22.077 -99.200 -91.000 PHE 15 1.000 -12.475 22.555 16.342 -99.200 -91.000 TYR 22 0.840 -18.171 12.864 0.488 -99.200 -91.000 HIS 30 0.900 -4.054 13.624 -4.516 -99.200 -91.000 PHE 33 1.000 -9.492 9.418 -9.280 -99.200 -91.000 TYR 38 0.840 -1.490 9.019 -1.863 -99.200 -91.000 PHE 45 1.000 -0.575 8.050 7.235 -99.200 -91.000 TYR 50 0.840 -14.447 9.794 12.842 -99.200 -91.000 TYR 52 0.840 -4.935 12.815 19.292 -99.200 -91.000 HIS 54 0.900 -6.243 17.715 25.359 -99.200 -91.000 TYR 63 0.840 5.230 8.171 7.977 -99.200 -91.000 TRP 71 1.040 11.742 13.053 5.284 -99.200 -91.000 TRP6 71 1.020 10.669 14.923 6.279 -99.200 -91.000 PHE 75 1.000 15.870 16.945 5.846 -99.200 -91.000 TYR 82 0.840 14.549 25.095 4.606 -99.200 -91.000 HIS 85 0.900 16.726 31.897 -0.886 -99.200 -91.000 TYR 88 0.840 18.554 34.239 14.746 -99.200 -91.000 TYR 90 0.840 12.950 26.715 8.565 -99.200 -91.000 HIS 92 0.900 18.182 29.717 18.095 -99.200 -91.000 PHE 94 1.000 16.065 22.085 9.300 -99.200 -91.000 TYR 100 0.840 17.943 17.726 21.489 -99.200 -91.000 PHE 103 1.000 11.956 18.139 11.691 -99.200 -91.000 HIS 104 0.900 19.602 11.654 8.053 -99.200 -91.000 PHE 117 1.000 12.371 20.855 19.724 -99.200 -91.000 PHE 124 1.000 1.285 26.887 18.743 -99.200 -91.000 PHE 138 1.000 -5.565 25.667 10.664 -99.200 -91.000 PHE 144 1.000 -8.828 26.399 23.253 -99.200 -91.000 PHE 147 1.000 -0.238 23.604 12.153 -99.200 -91.000 HIS 148 0.900 -7.091 20.924 14.899 -99.200 -91.000 TYR 152 0.840 -2.535 13.843 3.958 -99.200 -91.000 HIS 155 0.900 1.259 8.717 -6.252 -99.200 -91.000 TYR 161 0.840 1.080 19.579 -7.734 -99.200 -91.000 HIS 169 0.900 2.469 23.486 4.151 -99.200 -91.000 HIS 174 0.900 2.042 25.637 8.829 -99.200 -91.000 PHE 178 1.000 2.605 26.766 14.566 -99.200 -91.000 PHE 183 1.000 4.696 31.865 13.436 -99.200 -91.000 PHE 186 1.000 1.224 36.690 13.464 -99.200 -91.000 TYR 201 0.840 -15.894 41.365 10.983 -99.200 -91.000 TYR 209 0.840 -3.101 30.228 8.924 -99.200 -91.000 TRP 210 1.040 -2.773 33.004 1.149 -99.200 -91.000 TRP6 210 1.020 -2.911 30.707 0.547 -99.200 -91.000 PHE 211 1.000 -2.151 37.786 0.965 -99.200 -91.000 PHE 215 1.000 1.847 31.050 0.192 -99.200 -91.000 TYR 227 0.840 6.345 35.512 8.640 -99.200 -91.000 PHE 235 1.000 14.662 24.223 -5.376 -99.200 -91.000 TYR 240 0.840 7.648 34.891 -7.589 -99.200 -91.000 TYR 261 0.840 -6.003 33.683 -0.527 -99.200 -91.000 PHE 266 1.000 6.428 30.155 -8.226 -99.200 -91.000 TYR 270 0.840 5.335 36.507 -1.982 -99.200 -91.000 TYR 271 0.840 -0.368 42.559 2.142 -99.200 -91.000 PHE 276 1.000 8.057 36.003 13.154 -99.200 -91.000 PHE 286 1.000 -8.950 42.809 11.304 -99.200 -91.000 PHE 294 1.000 -17.937 36.535 22.968 -99.200 -91.000 TYR 298 0.840 -5.338 28.943 26.638 -99.200 -91.000 TYR 301 0.840 -0.874 29.797 35.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5pahA1 THR 117 HA 0.07 -0.07 0.15 -0.75 4.39 3.79 5pahA1 THR 117 HB 0.06 -0.05 0.05 -0.04 4.32 4.34 5pahA1 THR 117 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 5pahA1 VAL 118 H 0.12 0.01 0.06 -0.55 8.24 7.88 5pahA1 VAL 118 HA 0.15 0.11 0.36 -0.75 4.13 3.99 5pahA1 VAL 118 HB 0.22 -0.10 0.08 -0.04 2.12 2.28 5pahA1 VAL 118 HG13 0.45 0.09 -0.04 -0.04 0.97 1.43 5pahA1 VAL 118 HG23 0.22 -0.01 0.08 -0.04 0.95 1.20 5pahA1 PRO 119 HA 0.21 0.01 0.67 -0.51 4.44 4.81 5pahA1 PRO 119 HB2 0.21 0.04 0.04 -0.04 2.28 2.53 5pahA1 PRO 119 HB3 0.16 -0.04 0.14 -0.04 2.02 2.24 5pahA1 PRO 119 HG2 0.20 -0.05 0.01 -0.04 2.03 2.14 5pahA1 PRO 119 HG3 0.13 0.07 -0.05 -0.04 2.03 2.14 5pahA1 PRO 119 HD2 0.15 0.20 0.15 -0.04 3.68 4.14 5pahA1 PRO 119 HD3 0.13 0.12 0.13 -0.04 3.65 3.98 5pahA1 TRP 120 H 0.37 0.04 0.15 -0.55 7.97 7.98 5pahA1 TRP 120 HA -0.01 0.06 0.37 -0.75 4.62 4.29 5pahA1 TRP 120 HB2 0.02 0.01 0.11 -0.04 3.23 3.33 5pahA1 TRP 120 HB3 0.07 -0.05 0.05 -0.04 3.23 3.27 5pahA1 TRP 120 HD1 -0.09 0.00 0.01 -0.04 7.22 7.11 5pahA1 TRP 120 HE1 -0.09 -0.05 -0.04 -0.04 10.20 9.98 5pahA1 TRP 120 HE3 0.16 -0.01 -0.34 -0.04 7.59 7.36 5pahA1 TRP 120 HZ2 -0.06 -0.08 -0.07 -0.04 7.44 7.19 5pahA1 TRP 120 HZ3 0.35 -0.01 -0.16 -0.04 7.13 7.27 5pahA1 TRP 120 HH2 -0.08 0.10 -0.09 -0.04 7.19 7.08 5pahA1 PHE 121 H -1.40 0.28 0.17 -0.55 8.34 6.84 5pahA1 PHE 121 HA -0.58 0.10 0.48 -0.75 4.62 3.88 5pahA1 PHE 121 HB2 -0.18 0.07 0.01 -0.04 3.15 3.01 5pahA1 PHE 121 HB3 -0.11 -0.02 -0.01 -0.04 3.06 2.89 5pahA1 PHE 121 HD2 -0.10 0.27 -0.27 -0.04 7.28 7.14 5pahA1 PHE 121 HE2 -0.09 0.00 -0.15 -0.04 7.38 7.10 5pahA1 PHE 121 HZ -0.55 -0.03 -0.15 -0.04 7.32 6.55 5pahA1 PRO 122 HA -0.54 -0.05 0.46 -0.51 4.44 3.80 5pahA1 PRO 122 HB2 -0.33 0.10 -0.14 -0.04 2.28 1.87 5pahA1 PRO 122 HB3 -0.21 0.03 -0.14 -0.04 2.02 1.66 5pahA1 PRO 122 HG2 0.18 0.08 -0.02 -0.04 2.03 2.24 5pahA1 PRO 122 HG3 -0.02 0.05 -0.09 -0.04 2.03 1.92 5pahA1 PRO 122 HD2 0.05 0.12 0.14 -0.04 3.68 3.95 5pahA1 PRO 122 HD3 -0.19 0.11 0.03 -0.04 3.65 3.57 5pahA1 ARG 123 H -0.11 0.03 0.22 -0.55 8.46 8.05 5pahA1 ARG 123 HA 0.15 0.28 0.99 -0.75 4.34 5.01 5pahA1 ARG 123 HB2 -0.08 -0.05 0.14 -0.04 1.90 1.87 5pahA1 ARG 123 HB3 -0.02 0.02 0.15 -0.04 1.80 1.92 5pahA1 ARG 123 HG2 -0.09 0.06 -0.04 -0.04 1.67 1.56 5pahA1 ARG 123 HG3 -0.49 0.10 -0.15 -0.04 1.67 1.09 5pahA1 ARG 123 HD2 -0.18 -0.05 0.02 -0.04 3.22 2.98 5pahA1 ARG 123 HD3 -0.11 0.01 0.04 -0.04 3.22 3.11 5pahA1 THR 124 H -0.02 0.06 0.17 -0.55 8.28 7.94 5pahA1 THR 124 HA 0.19 0.40 1.05 -0.75 4.39 5.27 5pahA1 THR 124 HB -0.01 0.09 0.18 -0.04 4.32 4.53 5pahA1 THR 124 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 5pahA1 ILE 125 H 0.01 0.51 0.26 -0.55 8.25 8.49 5pahA1 ILE 125 HA -0.89 0.11 0.26 -0.75 4.18 2.90 5pahA1 ILE 125 HB 0.11 0.11 0.12 -0.04 1.89 2.19 5pahA1 ILE 125 HG12 -0.67 -0.08 -0.08 -0.04 1.49 0.62 5pahA1 ILE 125 HG13 -0.36 -0.03 0.06 -0.04 1.21 0.84 5pahA1 ILE 125 HG23 -0.34 0.01 0.02 -0.04 0.93 0.58 5pahA1 ILE 125 HD13 0.05 0.04 -0.02 -0.04 0.88 0.91 5pahA1 GLN 126 H -0.22 0.11 -0.17 -0.55 8.47 7.64 5pahA1 GLN 126 HA -0.28 0.12 0.48 -0.75 4.36 3.93 5pahA1 GLN 126 HB2 -0.08 -0.01 0.02 -0.04 2.15 2.04 5pahA1 GLN 126 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 5pahA1 GLN 126 HG2 0.04 0.06 0.00 -0.04 2.40 2.46 5pahA1 GLN 126 HG3 -0.04 0.02 -0.04 -0.04 2.39 2.29 5pahA1 GLN 126 HE21 0.02 0.07 0.02 -0.04 6.97 7.04 5pahA1 GLN 126 HE22 0.06 0.02 -0.01 -0.04 7.69 7.73 5pahA1 GLU 127 H -0.18 0.23 -0.31 -0.55 8.60 7.80 5pahA1 GLU 127 HA -0.04 0.08 0.43 -0.75 4.29 4.01 5pahA1 GLU 127 HB2 -0.09 0.10 0.13 -0.04 2.09 2.19 5pahA1 GLU 127 HB3 0.24 0.02 0.09 -0.04 1.99 2.30 5pahA1 GLU 127 HG2 0.12 0.06 0.06 -0.04 2.34 2.54 5pahA1 GLU 127 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 5pahA1 LEU 128 H -0.39 0.41 -0.58 -0.55 8.37 7.26 5pahA1 LEU 128 HA -0.91 0.04 0.46 -0.75 4.35 3.18 5pahA1 LEU 128 HB2 -0.29 0.09 0.01 -0.04 1.64 1.42 5pahA1 LEU 128 HB3 -0.31 -0.05 0.01 -0.04 1.64 1.25 5pahA1 LEU 128 HG -0.72 0.11 0.06 -0.04 1.64 1.04 5pahA1 LEU 128 HD13 -0.25 0.00 -0.02 -0.04 0.93 0.62 5pahA1 LEU 128 HD23 -0.52 -0.01 -0.11 -0.04 0.89 0.21 5pahA1 ASP 129 H -0.16 0.52 -0.31 -0.55 8.40 7.91 5pahA1 ASP 129 HA -0.03 0.08 0.42 -0.75 4.63 4.34 5pahA1 ASP 129 HB2 -0.07 0.05 0.10 -0.04 2.71 2.75 5pahA1 ASP 129 HB3 -0.07 0.02 0.08 -0.04 2.70 2.69 5pahA1 ARG 130 H -0.12 0.47 -0.48 -0.55 8.46 7.78 5pahA1 ARG 130 HA -0.05 0.05 0.43 -0.75 4.34 4.03 5pahA1 ARG 130 HB2 -0.09 -0.05 0.09 -0.04 1.90 1.81 5pahA1 ARG 130 HB3 0.03 0.17 0.08 -0.04 1.80 2.04 5pahA1 ARG 130 HG2 -0.16 -0.00 -0.09 -0.04 1.67 1.37 5pahA1 ARG 130 HG3 -0.17 -0.02 0.08 -0.04 1.67 1.51 5pahA1 ARG 130 HD2 -0.44 -0.03 0.00 -0.04 3.22 2.71 5pahA1 ARG 130 HD3 -0.84 0.01 -0.02 -0.04 3.22 2.33 5pahA1 PHE 131 H -0.01 0.57 -0.39 -0.55 8.34 7.95 5pahA1 PHE 131 HA 0.06 0.04 0.33 -0.75 4.62 4.30 5pahA1 PHE 131 HB2 0.10 0.15 0.02 -0.04 3.15 3.37 5pahA1 PHE 131 HB3 0.00 -0.12 -0.09 -0.04 3.06 2.81 5pahA1 PHE 131 HD2 0.06 -0.01 -0.14 -0.04 7.28 7.15 5pahA1 PHE 131 HE2 0.25 0.03 -0.04 -0.04 7.38 7.58 5pahA1 PHE 131 HZ 0.09 0.02 -0.03 -0.04 7.32 7.36 5pahA1 ALA 132 H 0.13 0.38 -0.15 -0.55 8.40 8.21 5pahA1 ALA 132 HA 0.15 -0.06 0.37 -0.75 4.34 4.05 5pahA1 ALA 132 HB3 -0.06 0.04 0.11 -0.04 1.41 1.47 5pahA1 ASN 133 H 0.06 0.29 -0.48 -0.55 8.53 7.85 5pahA1 ASN 133 HA 0.15 0.09 0.64 -0.75 4.76 4.89 5pahA1 ASN 133 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 5pahA1 ASN 133 HB3 0.05 -0.05 0.16 -0.04 2.79 2.92 5pahA1 ASN 133 HD21 -0.08 0.02 -0.01 -0.04 7.03 6.92 5pahA1 ASN 133 HD22 -0.03 0.08 0.02 -0.04 7.74 7.77 5pahA1 GLN 134 H 0.10 0.31 -0.59 -0.55 8.47 7.74 5pahA1 GLN 134 HA 0.05 0.13 0.72 -0.75 4.36 4.51 5pahA1 GLN 134 HB2 0.09 0.08 0.03 -0.04 2.15 2.30 5pahA1 GLN 134 HB3 0.04 -0.14 0.20 -0.04 2.02 2.08 5pahA1 GLN 134 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 5pahA1 GLN 134 HG3 0.07 -0.00 -0.66 -0.04 2.39 1.75 5pahA1 GLN 134 HE21 -0.03 -0.06 -0.09 -0.04 6.97 6.76 5pahA1 GLN 134 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 5pahA1 ILE 135 H 0.08 0.16 0.01 -0.55 8.25 7.95 5pahA1 ILE 135 HA 0.03 0.20 0.87 -0.75 4.18 4.52 5pahA1 ILE 135 HB 0.05 -0.07 -0.15 -0.04 1.89 1.67 5pahA1 ILE 135 HG12 0.11 0.24 0.06 -0.04 1.49 1.86 5pahA1 ILE 135 HG13 0.04 -0.06 -0.20 -0.04 1.21 0.95 5pahA1 ILE 135 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 5pahA1 ILE 135 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 5pahA1 LEU 136 H 0.03 0.49 0.19 -0.55 8.37 8.54 5pahA1 LEU 136 HA 0.04 0.07 0.52 -0.75 4.35 4.23 5pahA1 LEU 136 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 5pahA1 LEU 136 HB3 0.04 -0.13 0.20 -0.04 1.64 1.71 5pahA1 LEU 136 HG 0.07 -0.13 -0.39 -0.04 1.64 1.15 5pahA1 LEU 136 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 5pahA1 LEU 136 HD23 0.06 0.01 -0.03 -0.04 0.89 0.90 5pahA1 SER 137 H -0.04 0.20 0.14 -0.55 8.46 8.21 5pahA1 SER 137 HA -0.17 0.11 0.40 -0.75 4.49 4.08 5pahA1 SER 137 HB2 -0.92 -0.01 -0.05 -0.04 3.95 2.93 5pahA1 SER 137 HB3 -0.45 0.01 0.07 -0.04 3.93 3.52 5pahA1 TYR 138 H 0.03 0.10 -0.25 -0.55 8.29 7.61 5pahA1 TYR 138 HA 0.01 0.19 0.90 -0.75 4.56 4.90 5pahA1 TYR 138 HB2 0.01 -0.02 0.16 -0.04 3.06 3.17 5pahA1 TYR 138 HB3 0.01 0.04 0.04 -0.04 2.98 3.04 5pahA1 TYR 138 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 5pahA1 TYR 138 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 5pahA1 GLY 139 H 0.00 0.22 -0.12 -0.55 8.43 7.99 5pahA1 GLY 139 HA2 0.05 0.11 0.33 -0.51 4.01 4.00 5pahA1 GLY 139 HA3 0.01 0.04 0.27 -0.51 4.01 3.83 5pahA1 ALA 140 H 0.07 0.19 0.14 -0.55 8.40 8.25 5pahA1 ALA 140 HA 0.10 0.11 0.35 -0.75 4.34 4.15 5pahA1 ALA 140 HB3 0.19 0.03 0.06 -0.04 1.41 1.65 5pahA1 GLU 141 H -0.07 0.09 -0.35 -0.55 8.60 7.72 5pahA1 GLU 141 HA -0.74 0.04 0.39 -0.75 4.29 3.22 5pahA1 GLU 141 HB2 -0.22 -0.01 0.02 -0.04 2.09 1.85 5pahA1 GLU 141 HB3 -0.30 -0.03 0.02 -0.04 1.99 1.63 5pahA1 GLU 141 HG2 -0.03 0.11 -0.44 -0.04 2.34 1.93 5pahA1 GLU 141 HG3 -0.11 0.01 -0.08 -0.04 2.34 2.11 5pahA1 LEU 142 H 0.05 0.54 -0.39 -0.55 8.37 8.03 5pahA1 LEU 142 HA 0.25 0.16 0.70 -0.75 4.35 4.71 5pahA1 LEU 142 HB2 0.11 0.13 -0.05 -0.04 1.64 1.79 5pahA1 LEU 142 HB3 0.16 -0.03 0.08 -0.04 1.64 1.80 5pahA1 LEU 142 HG 0.06 -0.10 -0.07 -0.04 1.64 1.49 5pahA1 LEU 142 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 5pahA1 LEU 142 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 5pahA1 ASP 143 H 0.07 0.41 -0.26 -0.55 8.40 8.08 5pahA1 ASP 143 HA -0.17 0.13 0.58 -0.75 4.63 4.41 5pahA1 ASP 143 HB2 0.04 0.10 0.14 -0.04 2.71 2.95 5pahA1 ASP 143 HB3 -0.07 -0.13 0.03 -0.04 2.70 2.49 5pahA1 ALA 144 H -0.47 0.17 0.17 -0.55 8.40 7.73 5pahA1 ALA 144 HA -2.06 0.10 0.24 -0.75 4.34 1.87 5pahA1 ALA 144 HB3 -0.36 0.01 0.09 -0.04 1.41 1.11 5pahA1 ASP 145 H -0.18 -0.04 -0.41 -0.55 8.40 7.21 5pahA1 ASP 145 HA -0.04 0.11 0.47 -0.75 4.63 4.41 5pahA1 ASP 145 HB2 -0.06 -0.05 0.04 -0.04 2.71 2.59 5pahA1 ASP 145 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.59 5pahA1 HIS 146 H 0.08 0.48 -0.23 -0.55 8.41 8.20 5pahA1 HIS 146 HA 0.08 0.09 0.47 -0.75 4.63 4.52 5pahA1 HIS 146 HB2 0.07 0.20 0.18 -0.04 3.26 3.67 5pahA1 HIS 146 HB3 0.15 -0.00 0.08 -0.04 3.20 3.38 5pahA1 HIS 146 HD2 0.08 0.02 -0.33 -0.04 6.97 6.70 5pahA1 HIS 146 HE1 0.11 -0.05 0.01 -0.04 7.75 7.77 5pahA1 PRO 147 HA -0.01 0.14 0.36 -0.51 4.44 4.42 5pahA1 PRO 147 HB2 -0.02 -0.10 0.05 -0.04 2.28 2.18 5pahA1 PRO 147 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 5pahA1 PRO 147 HG2 0.10 0.09 0.08 -0.04 2.03 2.25 5pahA1 PRO 147 HG3 0.12 0.12 0.10 -0.04 2.03 2.33 5pahA1 PRO 147 HD2 -0.91 -0.00 0.20 -0.04 3.68 2.92 5pahA1 PRO 147 HD3 -0.22 0.19 0.27 -0.04 3.65 3.84 5pahA1 GLY 148 H 0.53 0.10 -0.41 -0.55 8.43 8.10 5pahA1 GLY 148 HA2 -0.86 0.13 0.81 -0.51 4.01 3.58 5pahA1 GLY 148 HA3 -0.45 -0.04 0.30 -0.51 4.01 3.31 5pahA1 PHE 149 H 0.23 0.57 -0.24 -0.55 8.34 8.34 5pahA1 PHE 149 HA 0.02 0.16 0.31 -0.75 4.62 4.35 5pahA1 PHE 149 HB2 0.08 0.12 0.05 -0.04 3.15 3.35 5pahA1 PHE 149 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 5pahA1 PHE 149 HD2 0.02 0.10 -0.18 -0.04 7.28 7.18 5pahA1 PHE 149 HE2 0.02 0.03 -0.06 -0.04 7.38 7.32 5pahA1 PHE 149 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.23 5pahA1 LYS 150 H 0.03 0.14 -0.18 -0.55 8.42 7.86 5pahA1 LYS 150 HA -0.32 0.20 0.60 -0.75 4.32 4.04 5pahA1 LYS 150 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.78 5pahA1 LYS 150 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 5pahA1 LYS 150 HG2 0.08 0.02 -0.02 -0.04 1.46 1.50 5pahA1 LYS 150 HG3 0.15 0.02 -0.00 -0.04 1.46 1.58 5pahA1 LYS 150 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 5pahA1 LYS 150 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 5pahA1 LYS 150 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 5pahA1 LYS 150 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.98 5pahA1 ASP 151 H -0.05 0.38 -0.55 -0.55 8.40 7.62 5pahA1 ASP 151 HA 0.03 0.18 0.78 -0.75 4.63 4.86 5pahA1 ASP 151 HB2 0.06 0.06 0.04 -0.04 2.71 2.83 5pahA1 ASP 151 HB3 0.06 0.13 0.23 -0.04 2.70 3.08 5pahA1 PRO 152 HA -0.01 0.12 0.42 -0.51 4.44 4.45 5pahA1 PRO 152 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 5pahA1 PRO 152 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 5pahA1 PRO 152 HG2 0.02 -0.08 0.09 -0.04 2.03 2.01 5pahA1 PRO 152 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 5pahA1 PRO 152 HD2 0.01 0.06 0.33 -0.04 3.68 4.05 5pahA1 PRO 152 HD3 -0.03 0.32 0.16 -0.04 3.65 4.06 5pahA1 VAL 153 H 0.07 0.13 -0.18 -0.55 8.24 7.71 5pahA1 VAL 153 HA 0.03 0.14 0.58 -0.75 4.13 4.13 5pahA1 VAL 153 HB 0.11 -0.05 0.09 -0.04 2.12 2.23 5pahA1 VAL 153 HG13 0.08 0.01 -0.11 -0.04 0.97 0.90 5pahA1 VAL 153 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 5pahA1 TYR 154 H 0.24 0.12 -0.13 -0.55 8.29 7.97 5pahA1 TYR 154 HA 0.12 0.01 0.42 -0.75 4.56 4.36 5pahA1 TYR 154 HB2 0.27 -0.08 0.16 -0.04 3.06 3.37 5pahA1 TYR 154 HB3 0.11 0.32 0.21 -0.04 2.98 3.58 5pahA1 TYR 154 HD2 0.11 0.07 -0.05 -0.04 7.15 7.24 5pahA1 TYR 154 HE2 0.07 0.09 -0.11 -0.04 6.85 6.86 5pahA1 ARG 155 H 0.12 0.57 -0.08 -0.55 8.46 8.52 5pahA1 ARG 155 HA -0.05 0.00 0.35 -0.75 4.34 3.88 5pahA1 ARG 155 HB2 -0.00 0.15 0.05 -0.04 1.90 2.05 5pahA1 ARG 155 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 5pahA1 ARG 155 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.56 5pahA1 ARG 155 HG3 -0.03 -0.05 -0.19 -0.04 1.67 1.35 5pahA1 ARG 155 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 5pahA1 ARG 155 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.03 5pahA1 ALA 156 H -0.01 0.44 -0.28 -0.55 8.40 8.00 5pahA1 ALA 156 HA -0.05 0.03 0.46 -0.75 4.34 4.04 5pahA1 ALA 156 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 5pahA1 ARG 157 H -0.05 0.58 -0.10 -0.55 8.46 8.34 5pahA1 ARG 157 HA -0.10 0.03 0.55 -0.75 4.34 4.06 5pahA1 ARG 157 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 5pahA1 ARG 157 HB3 -0.09 0.11 0.24 -0.04 1.80 2.02 5pahA1 ARG 157 HG2 0.19 -0.07 0.04 -0.04 1.67 1.79 5pahA1 ARG 157 HG3 0.27 -0.02 -0.08 -0.04 1.67 1.81 5pahA1 ARG 157 HD2 -0.25 -0.00 0.11 -0.04 3.22 3.04 5pahA1 ARG 157 HD3 -0.04 0.01 0.07 -0.04 3.22 3.22 5pahA1 ARG 158 H -0.21 0.61 -0.10 -0.55 8.46 8.21 5pahA1 ARG 158 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 5pahA1 ARG 158 HB2 -0.21 0.19 0.16 -0.04 1.90 2.00 5pahA1 ARG 158 HB3 -0.22 -0.05 0.02 -0.04 1.80 1.51 5pahA1 ARG 158 HG2 -0.93 0.08 0.04 -0.04 1.67 0.82 5pahA1 ARG 158 HG3 -0.51 -0.05 -0.03 -0.04 1.67 1.04 5pahA1 ARG 158 HD2 -0.31 -0.06 0.03 -0.04 3.22 2.84 5pahA1 ARG 158 HD3 -0.42 0.04 -0.02 -0.04 3.22 2.77 5pahA1 LYS 159 H -0.07 0.40 -0.23 -0.55 8.42 7.96 5pahA1 LYS 159 HA -0.04 0.01 0.37 -0.75 4.32 3.90 5pahA1 LYS 159 HB2 -0.05 0.11 0.18 -0.04 1.87 2.06 5pahA1 LYS 159 HB3 -0.05 0.12 0.12 -0.04 1.79 1.93 5pahA1 LYS 159 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.40 5pahA1 LYS 159 HG3 -0.05 -0.00 0.00 -0.04 1.46 1.37 5pahA1 LYS 159 HD2 -0.05 -0.03 -0.08 -0.04 1.69 1.49 5pahA1 LYS 159 HD3 -0.06 -0.02 0.07 -0.04 1.68 1.62 5pahA1 LYS 159 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 5pahA1 LYS 159 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.89 5pahA1 GLN 160 H -0.08 0.46 -0.24 -0.55 8.47 8.07 5pahA1 GLN 160 HA -0.09 0.01 0.45 -0.75 4.36 3.98 5pahA1 GLN 160 HB2 -0.14 0.01 0.14 -0.04 2.15 2.12 5pahA1 GLN 160 HB3 -0.25 0.14 0.26 -0.04 2.02 2.14 5pahA1 GLN 160 HG2 -0.48 -0.00 -0.15 -0.04 2.40 1.73 5pahA1 GLN 160 HG3 -0.20 -0.02 0.04 -0.04 2.39 2.16 5pahA1 GLN 160 HE21 -0.15 -0.03 0.01 -0.04 6.97 6.77 5pahA1 GLN 160 HE22 -0.16 0.01 0.01 -0.04 7.69 7.51 5pahA1 PHE 161 H 0.05 0.49 -0.09 -0.55 8.34 8.24 5pahA1 PHE 161 HA 0.03 0.04 0.44 -0.75 4.62 4.37 5pahA1 PHE 161 HB2 0.08 0.10 0.18 -0.04 3.15 3.47 5pahA1 PHE 161 HB3 0.16 -0.07 0.02 -0.04 3.06 3.13 5pahA1 PHE 161 HD2 0.04 0.04 -0.07 -0.04 7.28 7.24 5pahA1 PHE 161 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.23 5pahA1 PHE 161 HZ -0.24 -0.04 -0.04 -0.04 7.32 6.96 5pahA1 ALA 162 H 0.11 0.56 -0.16 -0.55 8.40 8.37 5pahA1 ALA 162 HA 0.15 0.00 0.45 -0.75 4.34 4.19 5pahA1 ALA 162 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 5pahA1 ASP 163 H 0.03 0.56 -0.14 -0.55 8.40 8.30 5pahA1 ASP 163 HA 0.08 0.01 0.44 -0.75 4.63 4.41 5pahA1 ASP 163 HB2 -0.00 0.09 0.15 -0.04 2.71 2.90 5pahA1 ASP 163 HB3 0.03 -0.04 0.03 -0.04 2.70 2.69 5pahA1 ILE 164 H 0.07 0.41 -0.21 -0.55 8.25 7.97 5pahA1 ILE 164 HA 0.09 0.03 0.39 -0.75 4.18 3.93 5pahA1 ILE 164 HB 0.14 0.11 0.15 -0.04 1.89 2.25 5pahA1 ILE 164 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 5pahA1 ILE 164 HG13 -0.01 0.05 0.06 -0.04 1.21 1.26 5pahA1 ILE 164 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 5pahA1 ILE 164 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 5pahA1 ALA 165 H 0.16 0.42 -0.22 -0.55 8.40 8.22 5pahA1 ALA 165 HA 0.14 0.05 0.23 -0.75 4.34 4.00 5pahA1 ALA 165 HB3 0.16 -0.02 -0.23 -0.04 1.41 1.27 5pahA1 TYR 166 H 0.26 0.52 -0.13 -0.55 8.29 8.39 5pahA1 TYR 166 HA 0.08 -0.04 0.33 -0.75 4.56 4.18 5pahA1 TYR 166 HB2 0.04 0.04 0.15 -0.04 3.06 3.25 5pahA1 TYR 166 HB3 0.04 0.07 0.14 -0.04 2.98 3.20 5pahA1 TYR 166 HD2 0.03 -0.00 -0.03 -0.04 7.15 7.10 5pahA1 TYR 166 HE2 0.01 0.01 -0.06 -0.04 6.85 6.78 5pahA1 ASN 167 H 0.16 0.42 -0.22 -0.55 8.53 8.35 5pahA1 ASN 167 HA -0.06 0.06 0.56 -0.75 4.76 4.58 5pahA1 ASN 167 HB2 0.08 0.10 0.08 -0.04 2.88 3.11 5pahA1 ASN 167 HB3 0.03 -0.08 0.11 -0.04 2.79 2.80 5pahA1 ASN 167 HD21 0.14 -0.11 0.00 -0.04 7.03 7.02 5pahA1 ASN 167 HD22 0.10 0.10 -0.01 -0.04 7.74 7.89 5pahA1 TYR 168 H 0.18 0.37 -0.37 -0.55 8.29 7.92 5pahA1 TYR 168 HA -0.00 -0.03 0.44 -0.75 4.56 4.21 5pahA1 TYR 168 HB2 0.04 0.05 0.12 -0.04 3.06 3.23 5pahA1 TYR 168 HB3 0.03 0.15 0.14 -0.04 2.98 3.25 5pahA1 TYR 168 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.97 5pahA1 TYR 168 HE2 -0.01 -0.01 -0.37 -0.04 6.85 6.41 5pahA1 ARG 169 H -0.92 0.19 0.22 -0.55 8.46 7.40 5pahA1 ARG 169 HA -0.20 0.15 0.94 -0.75 4.34 4.48 5pahA1 ARG 169 HB2 -0.25 -0.04 0.08 -0.04 1.90 1.66 5pahA1 ARG 169 HB3 -0.16 0.01 0.03 -0.04 1.80 1.63 5pahA1 ARG 169 HG2 -0.14 0.18 -0.34 -0.04 1.67 1.33 5pahA1 ARG 169 HG3 -0.11 -0.07 -0.03 -0.04 1.67 1.42 5pahA1 ARG 169 HD2 -0.09 -0.09 0.03 -0.04 3.22 3.02 5pahA1 ARG 169 HD3 -0.11 -0.08 0.20 -0.04 3.22 3.19 5pahA1 HIS 170 H -0.03 0.11 0.15 -0.55 8.41 8.09 5pahA1 HIS 170 HA -0.01 0.06 0.28 -0.75 4.63 4.22 5pahA1 HIS 170 HB2 -0.07 0.05 0.11 -0.04 3.26 3.31 5pahA1 HIS 170 HB3 -0.09 -0.05 0.10 -0.04 3.20 3.13 5pahA1 HIS 170 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 5pahA1 HIS 170 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.66 5pahA1 GLY 171 H -0.77 0.14 0.13 -0.55 8.43 7.38 5pahA1 GLY 171 HA2 -0.42 -0.01 0.37 -0.51 4.01 3.44 5pahA1 GLY 171 HA3 -0.31 0.11 0.73 -0.51 4.01 4.03 5pahA1 GLN 172 H -0.34 0.50 -0.22 -0.55 8.47 7.86 5pahA1 GLN 172 HA -0.09 0.08 0.61 -0.75 4.36 4.20 5pahA1 GLN 172 HB2 -0.36 -0.03 0.06 -0.04 2.15 1.79 5pahA1 GLN 172 HB3 -0.09 0.01 0.14 -0.04 2.02 2.03 5pahA1 GLN 172 HG2 -0.16 -0.05 0.00 -0.04 2.40 2.15 5pahA1 GLN 172 HG3 -0.33 0.21 0.01 -0.04 2.39 2.24 5pahA1 GLN 172 HE21 -0.11 0.04 0.05 -0.04 6.97 6.91 5pahA1 GLN 172 HE22 -0.11 -0.04 0.02 -0.04 7.69 7.52 5pahA1 PRO 173 HA 0.07 0.06 0.58 -0.51 4.44 4.64 5pahA1 PRO 173 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 5pahA1 PRO 173 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 5pahA1 PRO 173 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 5pahA1 PRO 173 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 5pahA1 PRO 173 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 5pahA1 PRO 173 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 5pahA1 ILE 174 H 0.08 0.04 0.11 -0.55 8.25 7.93 5pahA1 ILE 174 HA 0.17 0.18 0.49 -0.75 4.18 4.26 5pahA1 ILE 174 HB 0.01 -0.22 0.04 -0.04 1.89 1.67 5pahA1 ILE 174 HG12 -0.42 0.08 -0.05 -0.04 1.49 1.06 5pahA1 ILE 174 HG13 -0.01 0.03 0.02 -0.04 1.21 1.21 5pahA1 ILE 174 HG23 -0.05 0.04 -0.13 -0.04 0.93 0.75 5pahA1 ILE 174 HD13 -0.08 0.05 -0.26 -0.04 0.88 0.55 5pahA1 PRO 175 HA 0.04 0.00 0.39 -0.51 4.44 4.36 5pahA1 PRO 175 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.22 5pahA1 PRO 175 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 5pahA1 PRO 175 HG2 0.10 0.05 0.05 -0.04 2.03 2.19 5pahA1 PRO 175 HG3 0.08 0.08 0.06 -0.04 2.03 2.21 5pahA1 PRO 175 HD2 0.10 0.04 0.14 -0.04 3.68 3.92 5pahA1 PRO 175 HD3 0.26 0.25 0.26 -0.04 3.65 4.37 5pahA1 ARG 176 H 0.01 0.11 0.18 -0.55 8.46 8.21 5pahA1 ARG 176 HA 0.02 0.05 0.62 -0.75 4.34 4.27 5pahA1 ARG 176 HB2 -0.00 -0.00 0.09 -0.04 1.90 1.95 5pahA1 ARG 176 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 5pahA1 ARG 176 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 5pahA1 ARG 176 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 5pahA1 ARG 176 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 5pahA1 ARG 176 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 5pahA1 VAL 177 H -0.03 0.21 0.21 -0.55 8.24 8.08 5pahA1 VAL 177 HA -0.13 0.15 0.83 -0.75 4.13 4.23 5pahA1 VAL 177 HB -0.25 -0.01 0.02 -0.04 2.12 1.84 5pahA1 VAL 177 HG13 -0.43 -0.02 -0.28 -0.04 0.97 0.20 5pahA1 VAL 177 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.64 5pahA1 GLU 178 H -0.14 0.19 0.10 -0.55 8.60 8.20 5pahA1 GLU 178 HA -0.02 0.13 0.72 -0.75 4.29 4.37 5pahA1 GLU 178 HB2 -0.04 0.01 0.07 -0.04 2.09 2.08 5pahA1 GLU 178 HB3 -0.06 -0.03 0.16 -0.04 1.99 2.02 5pahA1 GLU 178 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 5pahA1 GLU 178 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 5pahA1 TYR 179 H 0.17 0.20 0.16 -0.55 8.29 8.27 5pahA1 TYR 179 HA 0.08 0.05 0.61 -0.75 4.56 4.55 5pahA1 TYR 179 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 5pahA1 TYR 179 HB3 0.04 -0.05 0.02 -0.04 2.98 2.95 5pahA1 TYR 179 HD2 0.05 -0.03 0.05 -0.04 7.15 7.18 5pahA1 TYR 179 HE2 -0.03 0.02 0.01 -0.04 6.85 6.80 5pahA1 MET 180 H 0.18 0.07 0.19 -0.55 8.47 8.37 5pahA1 MET 180 HA 0.07 0.20 0.57 -0.75 4.52 4.61 5pahA1 MET 180 HB2 0.12 -0.08 0.15 -0.04 2.15 2.29 5pahA1 MET 180 HB3 0.07 -0.08 0.15 -0.04 2.03 2.13 5pahA1 MET 180 HG2 0.04 0.08 0.06 -0.04 2.63 2.76 5pahA1 MET 180 HG3 0.06 0.07 0.08 -0.04 2.56 2.73 5pahA1 MET 180 HE3 0.11 -0.02 0.04 -0.04 2.10 2.19 5pahA1 GLU 181 H 0.06 0.21 0.19 -0.55 8.60 8.51 5pahA1 GLU 181 HA 0.06 0.17 0.36 -0.75 4.29 4.13 5pahA1 GLU 181 HB2 0.04 -0.03 0.13 -0.04 2.09 2.18 5pahA1 GLU 181 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 5pahA1 GLU 181 HG2 0.04 -0.03 0.13 -0.04 2.34 2.44 5pahA1 GLU 181 HG3 0.03 0.05 0.06 -0.04 2.34 2.44 5pahA1 GLU 182 H 0.07 0.06 -0.16 -0.55 8.60 8.02 5pahA1 GLU 182 HA 0.05 0.14 0.36 -0.75 4.29 4.09 5pahA1 GLU 182 HB2 0.07 -0.05 0.07 -0.04 2.09 2.14 5pahA1 GLU 182 HB3 0.03 0.03 0.02 -0.04 1.99 2.04 5pahA1 GLU 182 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 5pahA1 GLU 182 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 5pahA1 GLU 183 H 0.12 0.09 -0.29 -0.55 8.60 7.97 5pahA1 GLU 183 HA 0.13 0.09 0.48 -0.75 4.29 4.24 5pahA1 GLU 183 HB2 0.22 0.13 0.13 -0.04 2.09 2.53 5pahA1 GLU 183 HB3 0.20 0.05 0.02 -0.04 1.99 2.22 5pahA1 GLU 183 HG2 0.25 0.07 0.03 -0.04 2.34 2.65 5pahA1 GLU 183 HG3 0.19 -0.11 0.04 -0.04 2.34 2.41 5pahA1 LYS 184 H 0.09 0.49 -0.11 -0.55 8.42 8.34 5pahA1 LYS 184 HA 0.07 0.03 0.39 -0.75 4.32 4.05 5pahA1 LYS 184 HB2 0.07 0.05 0.12 -0.04 1.87 2.07 5pahA1 LYS 184 HB3 0.07 0.09 -0.04 -0.04 1.79 1.86 5pahA1 LYS 184 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.34 5pahA1 LYS 184 HG3 0.06 -0.03 -0.08 -0.04 1.46 1.37 5pahA1 LYS 184 HD2 0.06 -0.10 -0.15 -0.04 1.69 1.46 5pahA1 LYS 184 HD3 0.04 0.07 0.01 -0.04 1.68 1.77 5pahA1 LYS 184 HE2 0.02 0.04 0.07 -0.04 2.99 3.07 5pahA1 LYS 184 HE3 0.07 0.04 -0.01 -0.04 2.99 3.04 5pahA1 LYS 185 H 0.08 0.39 -0.24 -0.55 8.42 8.09 5pahA1 LYS 185 HA 0.06 0.06 0.43 -0.75 4.32 4.13 5pahA1 LYS 185 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 5pahA1 LYS 185 HB3 0.05 0.07 0.16 -0.04 1.79 2.02 5pahA1 LYS 185 HG2 0.02 0.03 -0.25 -0.04 1.46 1.22 5pahA1 LYS 185 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 5pahA1 LYS 185 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 5pahA1 LYS 185 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 5pahA1 LYS 185 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 5pahA1 LYS 185 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 5pahA1 THR 186 H 0.08 0.37 -0.14 -0.55 8.28 8.04 5pahA1 THR 186 HA 0.04 0.04 0.50 -0.75 4.39 4.21 5pahA1 THR 186 HB 0.11 0.09 0.16 -0.04 4.32 4.64 5pahA1 THR 186 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 5pahA1 TRP 187 H 0.24 0.51 -0.12 -0.55 7.97 8.05 5pahA1 TRP 187 HA -0.01 -0.04 0.43 -0.75 4.62 4.24 5pahA1 TRP 187 HB2 -0.13 -0.08 0.06 -0.04 3.23 3.04 5pahA1 TRP 187 HB3 -0.09 0.12 0.12 -0.04 3.23 3.34 5pahA1 TRP 187 HD1 -0.16 0.18 -0.25 -0.04 7.22 6.95 5pahA1 TRP 187 HE1 -0.52 0.52 0.02 -0.04 10.20 10.18 5pahA1 TRP 187 HE3 -0.10 -0.11 -0.03 -0.04 7.59 7.31 5pahA1 TRP 187 HZ2 -0.44 -0.02 -0.01 -0.04 7.44 6.93 5pahA1 TRP 187 HZ3 -0.10 -0.04 -0.06 -0.04 7.13 6.90 5pahA1 TRP 187 HH2 -0.39 0.01 -0.07 -0.04 7.19 6.71 5pahA1 GLY 188 H 0.17 0.67 -0.06 -0.55 8.43 8.66 5pahA1 GLY 188 HA2 -0.14 -0.01 0.56 -0.51 4.01 3.92 5pahA1 GLY 188 HA3 0.02 0.08 0.35 -0.51 4.01 3.96 5pahA1 THR 189 H -0.02 0.56 -0.14 -0.55 8.28 8.13 5pahA1 THR 189 HA -0.06 -0.00 0.47 -0.75 4.39 4.04 5pahA1 THR 189 HB -0.03 0.15 0.20 -0.04 4.32 4.60 5pahA1 THR 189 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.96 5pahA1 VAL 190 H -0.11 0.54 -0.07 -0.55 8.24 8.05 5pahA1 VAL 190 HA -0.13 0.00 0.40 -0.75 4.13 3.65 5pahA1 VAL 190 HB -0.22 0.07 0.18 -0.04 2.12 2.11 5pahA1 VAL 190 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 5pahA1 VAL 190 HG23 -0.02 0.03 0.08 -0.04 0.95 1.00 5pahA1 PHE 191 H -0.37 0.68 -0.04 -0.55 8.34 8.06 5pahA1 PHE 191 HA -0.37 0.01 0.39 -0.75 4.62 3.90 5pahA1 PHE 191 HB2 -1.34 0.10 0.07 -0.04 3.15 1.94 5pahA1 PHE 191 HB3 -0.48 0.06 0.14 -0.04 3.06 2.74 5pahA1 PHE 191 HD2 -0.32 0.00 -0.14 -0.04 7.28 6.78 5pahA1 PHE 191 HE2 0.25 -0.01 -0.13 -0.04 7.38 7.45 5pahA1 PHE 191 HZ 0.34 0.12 -0.21 -0.04 7.32 7.52 5pahA1 LYS 192 H -0.05 0.64 -0.12 -0.55 8.42 8.33 5pahA1 LYS 192 HA -0.09 -0.00 0.32 -0.75 4.32 3.79 5pahA1 LYS 192 HB2 -0.06 0.12 0.15 -0.04 1.87 2.04 5pahA1 LYS 192 HB3 -0.06 -0.05 -0.02 -0.04 1.79 1.61 5pahA1 LYS 192 HG2 0.02 -0.06 0.03 -0.04 1.46 1.42 5pahA1 LYS 192 HG3 0.09 -0.03 0.07 -0.04 1.46 1.55 5pahA1 LYS 192 HD2 -0.02 0.09 -0.05 -0.04 1.69 1.67 5pahA1 LYS 192 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 5pahA1 LYS 192 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 5pahA1 LYS 192 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 5pahA1 THR 193 H -0.17 0.46 -0.19 -0.55 8.28 7.83 5pahA1 THR 193 HA -0.20 0.03 0.51 -0.75 4.39 3.98 5pahA1 THR 193 HB -0.25 0.08 0.13 -0.04 4.32 4.24 5pahA1 THR 193 HG23 -0.72 -0.03 -0.03 -0.04 1.22 0.40 5pahA1 LEU 194 H -0.22 0.61 -0.04 -0.55 8.37 8.18 5pahA1 LEU 194 HA -0.14 0.03 0.52 -0.75 4.35 4.00 5pahA1 LEU 194 HB2 -0.24 0.11 0.12 -0.04 1.64 1.58 5pahA1 LEU 194 HB3 -0.47 0.03 -0.03 -0.04 1.64 1.13 5pahA1 LEU 194 HG -0.06 -0.05 -0.02 -0.04 1.64 1.46 5pahA1 LEU 194 HD13 -0.01 0.07 -0.10 -0.04 0.93 0.85 5pahA1 LEU 194 HD23 -0.05 -0.01 -0.26 -0.04 0.89 0.52 5pahA1 LYS 195 H -0.40 0.53 -0.19 -0.55 8.42 7.80 5pahA1 LYS 195 HA -0.58 -0.00 0.23 -0.75 4.32 3.22 5pahA1 LYS 195 HB2 -0.59 0.20 0.12 -0.04 1.87 1.56 5pahA1 LYS 195 HB3 -0.27 0.06 0.05 -0.04 1.79 1.58 5pahA1 LYS 195 HG2 -0.16 -0.04 -0.10 -0.04 1.46 1.13 5pahA1 LYS 195 HG3 -0.27 -0.03 0.04 -0.04 1.46 1.16 5pahA1 LYS 195 HD2 -0.29 0.00 -0.05 -0.04 1.69 1.30 5pahA1 LYS 195 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 5pahA1 LYS 195 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 5pahA1 LYS 195 HE3 0.26 0.01 -0.03 -0.04 2.99 3.18 5pahA1 SER 196 H -0.24 0.32 -0.41 -0.55 8.46 7.58 5pahA1 SER 196 HA -0.13 0.01 0.39 -0.75 4.49 4.00 5pahA1 SER 196 HB2 -0.07 -0.06 0.08 -0.04 3.95 3.86 5pahA1 SER 196 HB3 -0.09 0.02 0.11 -0.04 3.93 3.93 5pahA1 LEU 197 H -0.45 0.65 -0.23 -0.55 8.37 7.79 5pahA1 LEU 197 HA -0.25 0.12 0.67 -0.75 4.35 4.14 5pahA1 LEU 197 HB2 -0.57 0.15 0.06 -0.04 1.64 1.25 5pahA1 LEU 197 HB3 -0.65 -0.06 0.04 -0.04 1.64 0.92 5pahA1 LEU 197 HG -0.28 0.07 0.02 -0.04 1.64 1.42 5pahA1 LEU 197 HD13 -0.86 -0.02 0.00 -0.04 0.93 0.01 5pahA1 LEU 197 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.28 5pahA1 TYR 198 H -0.43 0.38 -0.13 -0.55 8.29 7.57 5pahA1 TYR 198 HA -0.24 -0.01 0.21 -0.75 4.56 3.77 5pahA1 TYR 198 HB2 -0.29 0.06 0.08 -0.04 3.06 2.86 5pahA1 TYR 198 HB3 -0.26 -0.04 -0.01 -0.04 2.98 2.63 5pahA1 TYR 198 HD2 -0.56 -0.05 -0.04 -0.04 7.15 6.46 5pahA1 TYR 198 HE2 -0.35 0.02 -0.04 -0.04 6.85 6.44 5pahA1 LYS 199 H -0.02 0.21 -0.16 -0.55 8.42 7.89 5pahA1 LYS 199 HA 0.02 0.04 0.32 -0.75 4.32 3.94 5pahA1 LYS 199 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.90 5pahA1 LYS 199 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 5pahA1 LYS 199 HG2 0.01 0.03 -0.23 -0.04 1.46 1.22 5pahA1 LYS 199 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 5pahA1 LYS 199 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 5pahA1 LYS 199 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 5pahA1 LYS 199 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 5pahA1 LYS 199 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 5pahA1 THR 200 H 0.04 0.19 -0.32 -0.55 8.28 7.64 5pahA1 THR 200 HA -0.01 0.17 0.86 -0.75 4.39 4.65 5pahA1 THR 200 HB -0.03 -0.01 0.04 -0.04 4.32 4.29 5pahA1 THR 200 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 5pahA1 HIS 201 H 0.14 0.37 0.09 -0.55 8.41 8.46 5pahA1 HIS 201 HA -0.09 0.25 1.04 -0.75 4.63 5.08 5pahA1 HIS 201 HB2 -0.15 0.04 -0.00 -0.04 3.26 3.11 5pahA1 HIS 201 HB3 -0.15 -0.05 -0.01 -0.04 3.20 2.95 5pahA1 HIS 201 HD2 -0.17 0.29 -0.06 -0.04 6.97 6.99 5pahA1 HIS 201 HE1 -0.12 -0.05 -0.04 -0.04 7.75 7.50 5pahA1 ALA 202 H 0.00 0.38 0.13 -0.55 8.40 8.37 5pahA1 ALA 202 HA -0.13 0.09 0.59 -0.75 4.34 4.14 5pahA1 ALA 202 HB3 -0.32 0.01 0.07 -0.04 1.41 1.13 5pahA1 CYS 203 H -0.01 0.49 0.25 -0.55 8.50 8.68 5pahA1 CYS 203 HA 0.04 0.11 0.33 -0.75 4.58 4.31 5pahA1 CYS 203 HB2 0.06 -0.12 0.04 -0.04 2.97 2.91 5pahA1 CYS 203 HB3 0.10 0.15 -0.12 -0.04 2.97 3.06 5pahA1 TYR 204 H 0.16 0.16 0.11 -0.55 8.29 8.17 5pahA1 TYR 204 HA 0.04 0.15 0.40 -0.75 4.56 4.40 5pahA1 TYR 204 HB2 -0.02 0.09 0.12 -0.04 3.06 3.21 5pahA1 TYR 204 HB3 -0.03 -0.07 0.14 -0.04 2.98 2.98 5pahA1 TYR 204 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 5pahA1 TYR 204 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.71 5pahA1 GLU 205 H 0.13 0.06 -0.20 -0.55 8.60 8.05 5pahA1 GLU 205 HA -0.07 0.06 0.31 -0.75 4.29 3.84 5pahA1 GLU 205 HB2 0.17 0.01 0.01 -0.04 2.09 2.24 5pahA1 GLU 205 HB3 0.08 0.09 0.00 -0.04 1.99 2.12 5pahA1 GLU 205 HG2 0.27 -0.06 0.04 -0.04 2.34 2.56 5pahA1 GLU 205 HG3 0.18 0.04 0.04 -0.04 2.34 2.55 5pahA1 TYR 206 H 0.10 0.18 -0.40 -0.55 8.29 7.61 5pahA1 TYR 206 HA -0.11 0.06 0.29 -0.75 4.56 4.04 5pahA1 TYR 206 HB2 -0.13 -0.06 0.04 -0.04 3.06 2.87 5pahA1 TYR 206 HB3 -0.14 0.15 0.02 -0.04 2.98 2.97 5pahA1 TYR 206 HD2 -0.29 -0.01 -0.23 -0.04 7.15 6.58 5pahA1 TYR 206 HE2 -0.84 0.11 -0.04 -0.04 6.85 6.03 5pahA1 ASN 207 H 0.05 0.41 -0.12 -0.55 8.53 8.32 5pahA1 ASN 207 HA 0.06 0.03 0.38 -0.75 4.76 4.47 5pahA1 ASN 207 HB2 -0.04 0.04 0.06 -0.04 2.88 2.90 5pahA1 ASN 207 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.71 5pahA1 ASN 207 HD21 0.02 0.38 -0.05 -0.04 7.03 7.34 5pahA1 ASN 207 HD22 0.03 -0.06 -0.17 -0.04 7.74 7.50 5pahA1 HIS 208 H -0.19 0.51 -0.24 -0.55 8.41 7.95 5pahA1 HIS 208 HA -0.16 -0.00 0.37 -0.75 4.63 4.08 5pahA1 HIS 208 HB2 -0.78 -0.03 0.06 -0.04 3.26 2.47 5pahA1 HIS 208 HB3 -0.30 0.12 0.12 -0.04 3.20 3.10 5pahA1 HIS 208 HD2 -0.03 0.03 -0.09 -0.04 6.97 6.84 5pahA1 HIS 208 HE1 0.05 -0.02 0.01 -0.04 7.75 7.74 5pahA1 ILE 209 H -0.10 0.35 -0.26 -0.55 8.25 7.69 5pahA1 ILE 209 HA -0.22 0.11 0.66 -0.75 4.18 3.97 5pahA1 ILE 209 HB -0.02 0.02 0.05 -0.04 1.89 1.90 5pahA1 ILE 209 HG12 0.07 0.04 -0.02 -0.04 1.49 1.55 5pahA1 ILE 209 HG13 -0.02 -0.13 0.04 -0.04 1.21 1.05 5pahA1 ILE 209 HG23 -0.23 0.06 -0.01 -0.04 0.93 0.71 5pahA1 ILE 209 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 5pahA1 PHE 210 H -0.04 0.43 -0.13 -0.55 8.34 8.04 5pahA1 PHE 210 HA -0.33 -0.03 0.30 -0.75 4.62 3.81 5pahA1 PHE 210 HB2 -0.26 0.20 0.12 -0.04 3.15 3.16 5pahA1 PHE 210 HB3 -0.08 0.05 0.07 -0.04 3.06 3.05 5pahA1 PHE 210 HD2 -0.28 0.03 -0.08 -0.04 7.28 6.91 5pahA1 PHE 210 HE2 0.14 0.02 -0.04 -0.04 7.38 7.46 5pahA1 PHE 210 HZ 0.14 -0.02 -0.07 -0.04 7.32 7.34 5pahA1 PRO 211 HA 0.00 0.02 0.49 -0.51 4.44 4.44 5pahA1 PRO 211 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 5pahA1 PRO 211 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 5pahA1 PRO 211 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 5pahA1 PRO 211 HG3 0.10 -0.02 0.04 -0.04 2.03 2.11 5pahA1 PRO 211 HD2 -0.07 0.28 -0.25 -0.04 3.68 3.60 5pahA1 PRO 211 HD3 0.09 0.21 0.06 -0.04 3.65 3.97 5pahA1 LEU 212 H -0.11 0.37 -0.22 -0.55 8.37 7.86 5pahA1 LEU 212 HA 0.09 0.00 0.52 -0.75 4.35 4.21 5pahA1 LEU 212 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 5pahA1 LEU 212 HB3 0.26 -0.05 0.05 -0.04 1.64 1.86 5pahA1 LEU 212 HG -0.05 0.10 0.09 -0.04 1.64 1.73 5pahA1 LEU 212 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 5pahA1 LEU 212 HD23 0.20 -0.02 -0.01 -0.04 0.89 1.01 5pahA1 LEU 213 H -0.45 0.47 -0.14 -0.55 8.37 7.71 5pahA1 LEU 213 HA -0.81 0.00 0.44 -0.75 4.35 3.22 5pahA1 LEU 213 HB2 -1.14 0.16 0.10 -0.04 1.64 0.72 5pahA1 LEU 213 HB3 -2.05 -0.06 -0.04 -0.04 1.64 -0.56 5pahA1 LEU 213 HG -0.63 0.09 -0.08 -0.04 1.64 0.97 5pahA1 LEU 213 HD13 -0.73 -0.00 -0.12 -0.04 0.93 0.03 5pahA1 LEU 213 HD23 -0.92 -0.01 -0.09 -0.04 0.89 -0.18 5pahA1 GLU 214 H -0.36 0.57 -0.06 -0.55 8.60 8.20 5pahA1 GLU 214 HA 0.02 0.03 0.59 -0.75 4.29 4.18 5pahA1 GLU 214 HB2 -0.04 0.10 0.21 -0.04 2.09 2.32 5pahA1 GLU 214 HB3 0.06 -0.06 0.04 -0.04 1.99 2.00 5pahA1 GLU 214 HG2 0.24 0.22 0.10 -0.04 2.34 2.86 5pahA1 GLU 214 HG3 -0.24 0.06 0.04 -0.04 2.34 2.16 5pahA1 LYS 215 H -0.15 0.54 -0.06 -0.55 8.42 8.20 5pahA1 LYS 215 HA -0.19 0.04 0.43 -0.75 4.32 3.84 5pahA1 LYS 215 HB2 -0.43 0.04 0.19 -0.04 1.87 1.63 5pahA1 LYS 215 HB3 -0.64 -0.05 0.03 -0.04 1.79 1.08 5pahA1 LYS 215 HG2 -0.15 -0.06 0.01 -0.04 1.46 1.23 5pahA1 LYS 215 HG3 -0.11 0.16 0.09 -0.04 1.46 1.56 5pahA1 LYS 215 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.56 5pahA1 LYS 215 HD3 -0.12 -0.04 -0.01 -0.04 1.68 1.47 5pahA1 LYS 215 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.87 5pahA1 LYS 215 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.90 5pahA1 TYR 216 H -0.06 0.75 0.09 -0.55 8.29 8.52 5pahA1 TYR 216 HA -0.03 0.25 1.04 -0.75 4.56 5.07 5pahA1 TYR 216 HB2 -0.09 0.05 0.03 -0.04 3.06 3.01 5pahA1 TYR 216 HB3 0.05 -0.04 0.12 -0.04 2.98 3.06 5pahA1 TYR 216 HD2 0.00 0.16 0.09 -0.04 7.15 7.36 5pahA1 TYR 216 HE2 0.03 -0.03 0.01 -0.04 6.85 6.82 5pahA1 CYS 217 H -0.12 0.46 -0.07 -0.55 8.50 8.23 5pahA1 CYS 217 HA 0.03 0.23 1.06 -0.75 4.58 5.14 5pahA1 CYS 217 HB2 -0.22 0.09 0.08 -0.04 2.97 2.88 5pahA1 CYS 217 HB3 0.17 -0.09 0.06 -0.04 2.97 3.07 5pahA1 GLY 218 H -0.00 0.23 -0.22 -0.55 8.43 7.89 5pahA1 GLY 218 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 5pahA1 GLY 218 HA3 -0.01 0.01 0.38 -0.51 4.01 3.88 5pahA1 PHE 219 H 0.27 0.34 -0.13 -0.55 8.34 8.27 5pahA1 PHE 219 HA 0.07 0.08 0.45 -0.75 4.62 4.46 5pahA1 PHE 219 HB2 -0.16 -0.03 -0.27 -0.04 3.15 2.65 5pahA1 PHE 219 HB3 0.15 -0.02 -0.08 -0.04 3.06 3.08 5pahA1 PHE 219 HD2 -0.03 -0.00 -0.23 -0.04 7.28 6.98 5pahA1 PHE 219 HE2 0.00 0.11 -0.12 -0.04 7.38 7.33 5pahA1 PHE 219 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 5pahA1 HIS 220 H -0.03 0.56 0.35 -0.55 8.41 8.74 5pahA1 HIS 220 HA -0.18 0.12 0.68 -0.75 4.63 4.49 5pahA1 HIS 220 HB2 -0.01 0.16 -0.35 -0.04 3.26 3.03 5pahA1 HIS 220 HB3 -0.06 0.04 -0.14 -0.04 3.20 3.00 5pahA1 HIS 220 HD2 0.07 0.11 0.04 -0.04 6.97 7.14 5pahA1 HIS 220 HE1 0.02 0.03 -0.00 -0.04 7.75 7.76 5pahA1 GLU 221 H -1.01 0.16 0.13 -0.55 8.60 7.33 5pahA1 GLU 221 HA -0.36 0.10 0.29 -0.75 4.29 3.56 5pahA1 GLU 221 HB2 -0.13 0.01 -0.03 -0.04 2.09 1.89 5pahA1 GLU 221 HB3 -0.04 0.06 0.12 -0.04 1.99 2.08 5pahA1 GLU 221 HG2 0.08 0.05 0.04 -0.04 2.34 2.48 5pahA1 GLU 221 HG3 -0.78 -0.08 0.18 -0.04 2.34 1.61 5pahA1 ASP 222 H 0.43 0.04 -0.26 -0.55 8.40 8.06 5pahA1 ASP 222 HA 0.12 0.20 0.73 -0.75 4.63 4.93 5pahA1 ASP 222 HB2 0.25 0.02 -0.00 -0.04 2.71 2.94 5pahA1 ASP 222 HB3 0.10 -0.00 0.10 -0.04 2.70 2.86 5pahA1 ASN 223 H 0.08 0.47 -0.28 -0.55 8.53 8.24 5pahA1 ASN 223 HA -0.11 0.06 0.85 -0.75 4.76 4.80 5pahA1 ASN 223 HB2 -0.04 -0.06 -0.28 -0.04 2.88 2.46 5pahA1 ASN 223 HB3 -0.05 0.10 0.02 -0.04 2.79 2.82 5pahA1 ASN 223 HD21 -0.10 -0.07 -0.18 -0.04 7.03 6.64 5pahA1 ASN 223 HD22 -0.11 0.38 -0.05 -0.04 7.74 7.92 5pahA1 ILE 224 H -0.39 0.06 0.10 -0.55 8.25 7.48 5pahA1 ILE 224 HA -1.77 0.18 0.75 -0.75 4.18 2.59 5pahA1 ILE 224 HB -0.83 -0.08 0.14 -0.04 1.89 1.08 5pahA1 ILE 224 HG12 -1.12 0.04 -0.03 -0.04 1.49 0.34 5pahA1 ILE 224 HG13 -0.70 -0.03 -0.09 -0.04 1.21 0.34 5pahA1 ILE 224 HG23 -1.03 0.05 -0.09 -0.04 0.93 -0.18 5pahA1 ILE 224 HD13 -0.62 -0.01 -0.14 -0.04 0.88 0.07 5pahA1 PRO 225 HA -0.19 0.07 0.42 -0.51 4.44 4.23 5pahA1 PRO 225 HB2 -0.29 -0.10 -0.08 -0.04 2.28 1.77 5pahA1 PRO 225 HB3 -0.06 0.24 0.04 -0.04 2.02 2.20 5pahA1 PRO 225 HG2 -1.26 -0.05 -0.06 -0.04 2.03 0.62 5pahA1 PRO 225 HG3 -0.38 0.22 -0.29 -0.04 2.03 1.54 5pahA1 PRO 225 HD2 -1.32 -0.01 0.15 -0.04 3.68 2.45 5pahA1 PRO 225 HD3 -1.45 0.29 0.34 -0.04 3.65 2.79 5pahA1 GLN 226 H -0.04 0.15 0.19 -0.55 8.47 8.22 5pahA1 GLN 226 HA 0.04 0.14 0.69 -0.75 4.36 4.49 5pahA1 GLN 226 HB2 0.02 -0.05 0.16 -0.04 2.15 2.23 5pahA1 GLN 226 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 5pahA1 GLN 226 HG2 0.00 0.09 0.08 -0.04 2.40 2.53 5pahA1 GLN 226 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 5pahA1 GLN 226 HE21 0.15 0.28 0.19 -0.04 6.97 7.55 5pahA1 GLN 226 HE22 0.08 0.03 0.07 -0.04 7.69 7.83 5pahA1 LEU 227 H 0.04 0.23 0.12 -0.55 8.37 8.21 5pahA1 LEU 227 HA 0.05 0.09 0.25 -0.75 4.35 3.99 5pahA1 LEU 227 HB2 0.02 0.03 0.02 -0.04 1.64 1.66 5pahA1 LEU 227 HB3 0.02 0.02 -0.09 -0.04 1.64 1.54 5pahA1 LEU 227 HG 0.04 0.01 0.04 -0.04 1.64 1.68 5pahA1 LEU 227 HD13 0.00 0.02 -0.21 -0.04 0.93 0.70 5pahA1 LEU 227 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 5pahA1 GLU 228 H 0.03 0.16 -0.17 -0.55 8.60 8.09 5pahA1 GLU 228 HA 0.04 0.07 0.48 -0.75 4.29 4.13 5pahA1 GLU 228 HB2 0.04 0.21 0.14 -0.04 2.09 2.44 5pahA1 GLU 228 HB3 0.04 -0.04 0.04 -0.04 1.99 1.98 5pahA1 GLU 228 HG2 0.04 0.04 0.00 -0.04 2.34 2.38 5pahA1 GLU 228 HG3 0.04 0.01 -0.15 -0.04 2.34 2.20 5pahA1 ASP 229 H 0.05 0.16 -0.24 -0.55 8.40 7.82 5pahA1 ASP 229 HA 0.07 0.06 0.36 -0.75 4.63 4.36 5pahA1 ASP 229 HB2 0.05 0.10 0.11 -0.04 2.71 2.93 5pahA1 ASP 229 HB3 0.07 0.09 0.07 -0.04 2.70 2.89 5pahA1 VAL 230 H 0.08 0.32 -0.22 -0.55 8.24 7.87 5pahA1 VAL 230 HA 0.13 0.07 0.47 -0.75 4.13 4.05 5pahA1 VAL 230 HB 0.12 0.03 0.04 -0.04 2.12 2.26 5pahA1 VAL 230 HG13 0.18 -0.01 -0.15 -0.04 0.97 0.95 5pahA1 VAL 230 HG23 0.18 0.04 -0.10 -0.04 0.95 1.02 5pahA1 SER 231 H 0.09 0.72 -0.05 -0.55 8.46 8.68 5pahA1 SER 231 HA 0.12 0.02 0.37 -0.75 4.49 4.25 5pahA1 SER 231 HB2 0.06 -0.00 0.14 -0.04 3.95 4.11 5pahA1 SER 231 HB3 0.06 0.08 0.19 -0.04 3.93 4.22 5pahA1 GLN 232 H 0.09 0.49 -0.18 -0.55 8.47 8.33 5pahA1 GLN 232 HA 0.05 0.04 0.40 -0.75 4.36 4.09 5pahA1 GLN 232 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 5pahA1 GLN 232 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 5pahA1 GLN 232 HG2 0.05 0.14 0.10 -0.04 2.40 2.65 5pahA1 GLN 232 HG3 0.04 -0.06 0.01 -0.04 2.39 2.35 5pahA1 GLN 232 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 5pahA1 GLN 232 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 5pahA1 PHE 233 H 0.21 0.49 -0.20 -0.55 8.34 8.28 5pahA1 PHE 233 HA -0.03 -0.01 0.38 -0.75 4.62 4.20 5pahA1 PHE 233 HB2 -0.00 0.05 0.09 -0.04 3.15 3.25 5pahA1 PHE 233 HB3 0.00 0.13 0.15 -0.04 3.06 3.30 5pahA1 PHE 233 HD2 -0.08 0.03 -0.14 -0.04 7.28 7.05 5pahA1 PHE 233 HE2 -0.17 -0.01 -0.09 -0.04 7.38 7.07 5pahA1 PHE 233 HZ -0.12 -0.02 -0.07 -0.04 7.32 7.07 5pahA1 LEU 234 H 0.21 0.58 -0.11 -0.55 8.37 8.50 5pahA1 LEU 234 HA 0.04 -0.03 0.35 -0.75 4.35 3.96 5pahA1 LEU 234 HB2 0.15 0.14 0.02 -0.04 1.64 1.90 5pahA1 LEU 234 HB3 0.19 -0.06 -0.17 -0.04 1.64 1.56 5pahA1 LEU 234 HG 0.23 0.09 -0.06 -0.04 1.64 1.86 5pahA1 LEU 234 HD13 0.16 -0.05 -0.22 -0.04 0.93 0.79 5pahA1 LEU 234 HD23 0.17 0.02 -0.21 -0.04 0.89 0.83 5pahA1 GLN 235 H 0.04 0.59 -0.19 -0.55 8.47 8.37 5pahA1 GLN 235 HA 0.02 -0.05 0.50 -0.75 4.36 4.08 5pahA1 GLN 235 HB2 0.01 0.12 0.23 -0.04 2.15 2.47 5pahA1 GLN 235 HB3 0.00 -0.10 0.03 -0.04 2.02 1.91 5pahA1 GLN 235 HG2 0.02 0.01 -0.12 -0.04 2.40 2.28 5pahA1 GLN 235 HG3 0.05 0.25 0.10 -0.04 2.39 2.74 5pahA1 GLN 235 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.81 5pahA1 GLN 235 HE22 0.05 -0.01 -0.21 -0.04 7.69 7.48 5pahA1 THR 236 H -0.10 0.48 -0.15 -0.55 8.28 7.96 5pahA1 THR 236 HA -0.08 0.01 0.34 -0.75 4.39 3.90 5pahA1 THR 236 HB -0.33 0.13 0.09 -0.04 4.32 4.17 5pahA1 THR 236 HG23 -0.16 -0.04 0.00 -0.04 1.22 0.99 5pahA1 CYS 237 H -0.20 0.30 -0.25 -0.55 8.50 7.80 5pahA1 CYS 237 HA -0.15 0.09 0.88 -0.75 4.58 4.65 5pahA1 CYS 237 HB2 -0.09 0.04 0.18 -0.04 2.97 3.05 5pahA1 CYS 237 HB3 -0.07 0.09 0.08 -0.04 2.97 3.03 5pahA1 THR 238 H 0.02 0.55 0.17 -0.55 8.28 8.47 5pahA1 THR 238 HA 0.05 0.13 0.83 -0.75 4.39 4.63 5pahA1 THR 238 HB 0.20 -0.10 0.05 -0.04 4.32 4.43 5pahA1 THR 238 HG23 0.10 -0.03 -0.53 -0.04 1.22 0.72 5pahA1 GLY 239 H 0.02 0.32 0.23 -0.55 8.43 8.46 5pahA1 GLY 239 HA2 -0.00 0.04 0.43 -0.51 4.01 3.98 5pahA1 GLY 239 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 5pahA1 PHE 240 H 0.21 0.02 -0.33 -0.55 8.34 7.68 5pahA1 PHE 240 HA -0.04 0.31 0.57 -0.75 4.62 4.71 5pahA1 PHE 240 HB2 0.01 0.03 -0.02 -0.04 3.15 3.13 5pahA1 PHE 240 HB3 -0.08 -0.08 -0.22 -0.04 3.06 2.63 5pahA1 PHE 240 HD2 -0.16 0.03 -0.13 -0.04 7.28 6.98 5pahA1 PHE 240 HE2 -0.17 0.01 -0.19 -0.04 7.38 6.98 5pahA1 PHE 240 HZ -0.05 -0.03 -0.09 -0.04 7.32 7.11 5pahA1 ARG 241 H -0.01 0.51 0.35 -0.55 8.46 8.76 5pahA1 ARG 241 HA 0.09 0.13 0.75 -0.75 4.34 4.56 5pahA1 ARG 241 HB2 0.05 -0.08 0.10 -0.04 1.90 1.92 5pahA1 ARG 241 HB3 0.03 0.11 -0.20 -0.04 1.80 1.70 5pahA1 ARG 241 HG2 -0.01 0.11 0.02 -0.04 1.67 1.75 5pahA1 ARG 241 HG3 0.03 -0.00 -0.33 -0.04 1.67 1.31 5pahA1 ARG 241 HD2 0.15 -0.09 -0.08 -0.04 3.22 3.16 5pahA1 ARG 241 HD3 0.07 -0.04 -0.04 -0.04 3.22 3.17 5pahA1 LEU 242 H 0.06 0.10 0.15 -0.55 8.37 8.13 5pahA1 LEU 242 HA 0.09 0.32 1.02 -0.75 4.35 5.02 5pahA1 LEU 242 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.55 5pahA1 LEU 242 HB3 0.08 0.03 0.01 -0.04 1.64 1.72 5pahA1 LEU 242 HG 0.14 -0.05 -0.18 -0.04 1.64 1.51 5pahA1 LEU 242 HD13 0.13 0.01 -0.12 -0.04 0.93 0.92 5pahA1 LEU 242 HD23 0.29 0.02 -0.21 -0.04 0.89 0.95 5pahA1 ARG 243 H -0.12 0.56 0.26 -0.55 8.46 8.61 5pahA1 ARG 243 HA -0.36 0.13 0.27 -0.75 4.34 3.62 5pahA1 ARG 243 HB2 -0.25 0.07 0.03 -0.04 1.90 1.72 5pahA1 ARG 243 HB3 -0.09 0.05 0.02 -0.04 1.80 1.74 5pahA1 ARG 243 HG2 -0.45 -0.04 -0.23 -0.04 1.67 0.91 5pahA1 ARG 243 HG3 -0.35 -0.01 -0.18 -0.04 1.67 1.08 5pahA1 ARG 243 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.03 5pahA1 ARG 243 HD3 -0.27 -0.03 -0.16 -0.04 3.22 2.72 5pahA1 PRO 244 HA -0.03 0.31 0.62 -0.51 4.44 4.83 5pahA1 PRO 244 HB2 0.03 -0.00 -0.08 -0.04 2.28 2.18 5pahA1 PRO 244 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 5pahA1 PRO 244 HG2 -0.18 0.10 0.08 -0.04 2.03 1.98 5pahA1 PRO 244 HG3 -0.28 0.06 -0.01 -0.04 2.03 1.75 5pahA1 PRO 244 HD2 -1.09 0.14 0.14 -0.04 3.68 2.83 5pahA1 PRO 244 HD3 -0.46 0.07 0.01 -0.04 3.65 3.24 5pahA1 VAL 245 H 0.06 0.37 0.15 -0.55 8.24 8.27 5pahA1 VAL 245 HA 0.16 0.24 1.02 -0.75 4.13 4.80 5pahA1 VAL 245 HB 0.22 0.01 -0.28 -0.04 2.12 2.03 5pahA1 VAL 245 HG13 0.09 0.00 -0.40 -0.04 0.97 0.62 5pahA1 VAL 245 HG23 0.11 -0.00 -0.13 -0.04 0.95 0.88 5pahA1 ALA 246 H 0.16 0.19 0.01 -0.55 8.40 8.21 5pahA1 ALA 246 HA 0.16 0.04 0.46 -0.75 4.34 4.25 5pahA1 ALA 246 HB3 0.14 -0.00 0.10 -0.04 1.41 1.61 5pahA1 GLY 247 H 0.10 0.09 -0.10 -0.55 8.43 7.98 5pahA1 GLY 247 HA2 0.13 0.18 0.75 -0.51 4.01 4.56 5pahA1 GLY 247 HA3 0.06 0.03 0.29 -0.51 4.01 3.89 5pahA1 LEU 248 H 0.05 0.15 0.13 -0.55 8.37 8.15 5pahA1 LEU 248 HA 0.04 0.11 0.47 -0.75 4.35 4.21 5pahA1 LEU 248 HB2 0.05 -0.06 0.18 -0.04 1.64 1.77 5pahA1 LEU 248 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 5pahA1 LEU 248 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 5pahA1 LEU 248 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 5pahA1 LEU 248 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 5pahA1 LEU 249 H 0.01 0.17 0.19 -0.55 8.37 8.19 5pahA1 LEU 249 HA -0.03 0.14 0.61 -0.75 4.35 4.32 5pahA1 LEU 249 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 5pahA1 LEU 249 HB3 -0.14 0.00 -0.03 -0.04 1.64 1.43 5pahA1 LEU 249 HG -0.04 0.02 -0.08 -0.04 1.64 1.49 5pahA1 LEU 249 HD13 -0.49 0.01 -0.16 -0.04 0.93 0.25 5pahA1 LEU 249 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.59 5pahA1 SER 250 H -0.07 0.22 0.17 -0.55 8.46 8.24 5pahA1 SER 250 HA -0.00 0.12 0.48 -0.75 4.49 4.34 5pahA1 SER 250 HB2 0.00 -0.03 0.15 -0.04 3.95 4.04 5pahA1 SER 250 HB3 -0.01 0.18 0.17 -0.04 3.93 4.22 5pahA1 SER 251 H 0.02 0.18 0.16 -0.55 8.46 8.27 5pahA1 SER 251 HA 0.07 0.11 0.35 -0.75 4.49 4.26 5pahA1 SER 251 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 5pahA1 SER 251 HB3 0.06 0.08 -0.02 -0.04 3.93 4.01 5pahA1 ARG 252 H 0.02 0.05 -0.18 -0.55 8.46 7.80 5pahA1 ARG 252 HA 0.04 0.14 0.39 -0.75 4.34 4.16 5pahA1 ARG 252 HB2 0.06 -0.00 0.07 -0.04 1.90 1.99 5pahA1 ARG 252 HB3 0.03 -0.06 0.05 -0.04 1.80 1.77 5pahA1 ARG 252 HG2 0.09 0.00 -0.21 -0.04 1.67 1.51 5pahA1 ARG 252 HG3 0.08 0.10 0.02 -0.04 1.67 1.83 5pahA1 ARG 252 HD2 0.14 -0.06 -0.02 -0.04 3.22 3.24 5pahA1 ARG 252 HD3 0.18 0.18 -0.02 -0.04 3.22 3.52 5pahA1 ASP 253 H -0.16 0.05 -0.25 -0.55 8.40 7.49 5pahA1 ASP 253 HA -0.50 0.13 0.38 -0.75 4.63 3.88 5pahA1 ASP 253 HB2 -0.59 -0.03 0.04 -0.04 2.71 2.08 5pahA1 ASP 253 HB3 -2.44 0.03 -0.02 -0.04 2.70 0.23 5pahA1 PHE 254 H -0.05 0.51 -0.20 -0.55 8.34 8.05 5pahA1 PHE 254 HA -0.16 0.02 0.35 -0.75 4.62 4.07 5pahA1 PHE 254 HB2 -0.15 -0.02 -0.01 -0.04 3.15 2.93 5pahA1 PHE 254 HB3 -0.12 0.03 0.10 -0.04 3.06 3.03 5pahA1 PHE 254 HD2 -0.20 -0.01 -0.08 -0.04 7.28 6.95 5pahA1 PHE 254 HE2 -0.33 0.12 -0.02 -0.04 7.38 7.11 5pahA1 PHE 254 HZ 0.48 -0.01 -0.03 -0.04 7.32 7.71 5pahA1 LEU 255 H 0.04 0.63 -0.08 -0.55 8.37 8.42 5pahA1 LEU 255 HA -0.10 0.01 0.38 -0.75 4.35 3.88 5pahA1 LEU 255 HB2 0.04 0.09 0.04 -0.04 1.64 1.77 5pahA1 LEU 255 HB3 0.05 0.01 -0.08 -0.04 1.64 1.57 5pahA1 LEU 255 HG 0.11 0.10 0.07 -0.04 1.64 1.87 5pahA1 LEU 255 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 5pahA1 LEU 255 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 5pahA1 GLY 256 H 0.01 0.49 -0.23 -0.55 8.43 8.16 5pahA1 GLY 256 HA2 0.09 0.08 0.36 -0.51 4.01 4.04 5pahA1 GLY 256 HA3 0.20 0.05 0.28 -0.51 4.01 4.02 5pahA1 GLY 257 H 0.12 0.46 -0.31 -0.55 8.43 8.15 5pahA1 GLY 257 HA2 0.20 -0.04 0.35 -0.51 4.01 4.01 5pahA1 GLY 257 HA3 0.19 0.06 0.30 -0.51 4.01 4.06 5pahA1 LEU 258 H -0.02 0.35 -0.24 -0.55 8.37 7.91 5pahA1 LEU 258 HA 0.04 0.01 0.32 -0.75 4.35 3.96 5pahA1 LEU 258 HB2 0.03 0.14 0.12 -0.04 1.64 1.89 5pahA1 LEU 258 HB3 0.11 -0.03 -0.09 -0.04 1.64 1.59 5pahA1 LEU 258 HG -0.11 0.14 0.11 -0.04 1.64 1.74 5pahA1 LEU 258 HD13 0.28 -0.03 0.00 -0.04 0.93 1.14 5pahA1 LEU 258 HD23 0.36 0.00 -0.08 -0.04 0.89 1.14 5pahA1 ALA 259 H 0.00 0.43 -0.35 -0.55 8.40 7.93 5pahA1 ALA 259 HA -0.24 0.07 0.41 -0.75 4.34 3.82 5pahA1 ALA 259 HB3 -0.27 0.04 -0.15 -0.04 1.41 0.98 5pahA1 PHE 260 H 0.04 0.43 -0.42 -0.55 8.34 7.83 5pahA1 PHE 260 HA -0.98 0.10 0.59 -0.75 4.62 3.57 5pahA1 PHE 260 HB2 -0.21 0.11 -0.02 -0.04 3.15 2.99 5pahA1 PHE 260 HB3 -0.21 -0.06 0.05 -0.04 3.06 2.80 5pahA1 PHE 260 HD2 -0.04 0.10 -0.11 -0.04 7.28 7.19 5pahA1 PHE 260 HE2 0.02 -0.01 -0.37 -0.04 7.38 6.98 5pahA1 PHE 260 HZ -0.01 0.15 -0.48 -0.04 7.32 6.94 5pahA1 ARG 261 H -0.36 0.51 -0.39 -0.55 8.46 7.67 5pahA1 ARG 261 HA -1.18 0.01 0.25 -0.75 4.34 2.67 5pahA1 ARG 261 HB2 -0.44 0.20 -0.00 -0.04 1.90 1.62 5pahA1 ARG 261 HB3 -1.21 -0.10 0.05 -0.04 1.80 0.50 5pahA1 ARG 261 HG2 -0.50 0.00 -0.02 -0.04 1.67 1.12 5pahA1 ARG 261 HG3 -0.35 -0.01 -0.22 -0.04 1.67 1.05 5pahA1 ARG 261 HD2 -0.14 0.06 -0.08 -0.04 3.22 3.02 5pahA1 ARG 261 HD3 -0.10 -0.02 -0.10 -0.04 3.22 2.96 5pahA1 VAL 262 H -0.16 0.40 -0.18 -0.55 8.24 7.76 5pahA1 VAL 262 HA -0.09 0.24 0.89 -0.75 4.13 4.42 5pahA1 VAL 262 HB -0.06 0.03 0.01 -0.04 2.12 2.06 5pahA1 VAL 262 HG13 -0.21 -0.03 -0.34 -0.04 0.97 0.34 5pahA1 VAL 262 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.63 5pahA1 PHE 263 H 0.16 0.68 0.13 -0.55 8.34 8.76 5pahA1 PHE 263 HA -0.02 0.17 0.86 -0.75 4.62 4.87 5pahA1 PHE 263 HB2 -0.42 0.01 -0.09 -0.04 3.15 2.61 5pahA1 PHE 263 HB3 -0.07 -0.01 0.05 -0.04 3.06 2.98 5pahA1 PHE 263 HD2 0.15 -0.01 -0.12 -0.04 7.28 7.25 5pahA1 PHE 263 HE2 0.28 -0.08 -0.08 -0.04 7.38 7.46 5pahA1 PHE 263 HZ -0.60 -0.08 -0.06 -0.04 7.32 6.55 5pahA1 HIS 264 H -0.12 0.20 -0.01 -0.55 8.41 7.94 5pahA1 HIS 264 HA -0.11 0.26 0.73 -0.75 4.63 4.76 5pahA1 HIS 264 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 5pahA1 HIS 264 HB3 0.01 -0.03 -0.17 -0.04 3.20 2.98 5pahA1 HIS 264 HD2 0.10 0.05 -0.18 -0.04 6.97 6.90 5pahA1 HIS 264 HE1 0.29 0.02 -0.05 -0.04 7.75 7.96 5pahA1 CYS 265 H -0.04 0.74 0.26 -0.55 8.50 8.91 5pahA1 CYS 265 HA -0.06 0.00 0.55 -0.75 4.58 4.32 5pahA1 CYS 265 HB2 0.14 0.08 -0.18 -0.04 2.97 2.97 5pahA1 CYS 265 HB3 0.03 -0.01 -0.07 -0.04 2.97 2.89 5pahA1 THR 266 H 0.02 0.09 0.04 -0.55 8.28 7.88 5pahA1 THR 266 HA -0.07 0.20 0.66 -0.75 4.39 4.42 5pahA1 THR 266 HB -0.97 -0.08 -0.03 -0.04 4.32 3.20 5pahA1 THR 266 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 5pahA1 GLN 267 H -0.20 0.12 0.22 -0.55 8.47 8.06 5pahA1 GLN 267 HA -0.12 0.20 0.82 -0.75 4.36 4.51 5pahA1 GLN 267 HB2 0.01 0.05 -0.06 -0.04 2.15 2.11 5pahA1 GLN 267 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 5pahA1 GLN 267 HG2 0.12 -0.05 -0.00 -0.04 2.40 2.43 5pahA1 GLN 267 HG3 0.09 -0.02 0.07 -0.04 2.39 2.49 5pahA1 GLN 267 HE21 0.09 0.31 -0.01 -0.04 6.97 7.31 5pahA1 GLN 267 HE22 0.11 -0.15 0.04 -0.04 7.69 7.64 5pahA1 TYR 268 H -0.62 0.00 0.10 -0.55 8.29 7.23 5pahA1 TYR 268 HA -1.19 0.16 0.63 -0.75 4.56 3.41 5pahA1 TYR 268 HB2 -0.15 0.03 0.10 -0.04 3.06 3.00 5pahA1 TYR 268 HB3 -0.37 0.03 0.10 -0.04 2.98 2.70 5pahA1 TYR 268 HD2 0.04 0.06 -0.23 -0.04 7.15 6.98 5pahA1 TYR 268 HE2 0.09 0.13 -0.02 -0.04 6.85 7.01 5pahA1 ILE 269 H 0.19 0.18 0.18 -0.55 8.25 8.26 5pahA1 ILE 269 HA 0.12 -0.03 1.00 -0.75 4.18 4.53 5pahA1 ILE 269 HB 0.06 0.04 -0.03 -0.04 1.89 1.92 5pahA1 ILE 269 HG12 0.17 0.22 0.01 -0.04 1.49 1.85 5pahA1 ILE 269 HG13 0.16 -0.19 0.14 -0.04 1.21 1.27 5pahA1 ILE 269 HG23 0.25 0.02 0.01 -0.04 0.93 1.17 5pahA1 ILE 269 HD13 0.17 0.04 -0.01 -0.04 0.88 1.03 5pahA1 ARG 270 H 0.21 0.05 0.11 -0.55 8.46 8.28 5pahA1 ARG 270 HA 0.36 0.04 0.48 -0.75 4.34 4.46 5pahA1 ARG 270 HB2 0.11 0.14 0.11 -0.04 1.90 2.21 5pahA1 ARG 270 HB3 0.13 -0.04 0.09 -0.04 1.80 1.95 5pahA1 ARG 270 HG2 0.13 -0.20 -0.02 -0.04 1.67 1.55 5pahA1 ARG 270 HG3 0.10 0.10 -0.43 -0.04 1.67 1.40 5pahA1 ARG 270 HD2 0.06 0.12 -0.01 -0.04 3.22 3.35 5pahA1 ARG 270 HD3 0.06 0.25 -0.13 -0.04 3.22 3.35 5pahA1 HIS 271 H 0.13 0.10 0.13 -0.55 8.41 8.22 5pahA1 HIS 271 HA -0.19 0.04 0.38 -0.75 4.63 4.11 5pahA1 HIS 271 HB2 -0.61 -0.01 0.06 -0.04 3.26 2.66 5pahA1 HIS 271 HB3 -0.14 0.03 0.01 -0.04 3.20 3.07 5pahA1 HIS 271 HD2 -0.61 -0.00 0.08 -0.04 6.97 6.39 5pahA1 HIS 271 HE1 -0.01 0.08 0.03 -0.04 7.75 7.80 5pahA1 GLY 272 H -0.47 0.09 0.14 -0.55 8.43 7.65 5pahA1 GLY 272 HA2 -0.04 0.12 0.33 -0.51 4.01 3.92 5pahA1 GLY 272 HA3 -0.14 0.02 0.32 -0.51 4.01 3.70 5pahA1 SER 273 H -0.10 -0.01 -0.39 -0.55 8.46 7.41 5pahA1 SER 273 HA 0.04 0.08 0.37 -0.75 4.49 4.23 5pahA1 SER 273 HB2 0.12 0.03 0.08 -0.04 3.95 4.15 5pahA1 SER 273 HB3 0.33 -0.06 0.08 -0.04 3.93 4.23 5pahA1 LYS 274 H 0.11 0.29 -0.38 -0.55 8.42 7.88 5pahA1 LYS 274 HA 0.06 0.19 0.81 -0.75 4.32 4.62 5pahA1 LYS 274 HB2 0.18 0.02 0.15 -0.04 1.87 2.19 5pahA1 LYS 274 HB3 0.16 -0.06 0.10 -0.04 1.79 1.95 5pahA1 LYS 274 HG2 0.04 0.16 -0.08 -0.04 1.46 1.53 5pahA1 LYS 274 HG3 0.09 -0.13 -0.45 -0.04 1.46 0.92 5pahA1 LYS 274 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 5pahA1 LYS 274 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 5pahA1 LYS 274 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 5pahA1 LYS 274 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 5pahA1 PRO 275 HA 0.04 0.08 0.31 -0.51 4.44 4.37 5pahA1 PRO 275 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 5pahA1 PRO 275 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 5pahA1 PRO 275 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 5pahA1 PRO 275 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 5pahA1 PRO 275 HD2 0.02 0.14 0.02 -0.04 3.68 3.83 5pahA1 PRO 275 HD3 0.02 0.43 -0.10 -0.04 3.65 3.96 5pahA1 MET 276 H 0.05 0.09 -0.31 -0.55 8.47 7.75 5pahA1 MET 276 HA 0.02 0.22 0.70 -0.75 4.52 4.71 5pahA1 MET 276 HB2 0.03 0.00 0.05 -0.04 2.15 2.20 5pahA1 MET 276 HB3 0.03 -0.04 0.17 -0.04 2.03 2.14 5pahA1 MET 276 HG2 -0.05 -0.05 -0.10 -0.04 2.63 2.39 5pahA1 MET 276 HG3 -0.11 0.01 -0.02 -0.04 2.56 2.40 5pahA1 MET 276 HE3 -0.17 -0.01 0.02 -0.04 2.10 1.89 5pahA1 TYR 277 H 0.13 0.55 -0.31 -0.55 8.29 8.10 5pahA1 TYR 277 HA 0.04 0.16 0.99 -0.75 4.56 5.01 5pahA1 TYR 277 HB2 0.02 -0.01 -0.20 -0.04 3.06 2.83 5pahA1 TYR 277 HB3 0.01 0.01 0.03 -0.04 2.98 2.99 5pahA1 TYR 277 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 5pahA1 TYR 277 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 5pahA1 THR 278 H -0.45 0.32 0.16 -0.55 8.28 7.75 5pahA1 THR 278 HA -0.43 0.13 0.60 -0.75 4.39 3.94 5pahA1 THR 278 HB -0.04 0.05 -0.07 -0.04 4.32 4.21 5pahA1 THR 278 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 5pahA1 PRO 279 HA -0.13 0.20 0.70 -0.51 4.44 4.70 5pahA1 PRO 279 HB2 0.03 0.00 0.13 -0.04 2.28 2.40 5pahA1 PRO 279 HB3 0.03 0.05 0.08 -0.04 2.02 2.13 5pahA1 PRO 279 HG2 -0.04 -0.00 -0.08 -0.04 2.03 1.86 5pahA1 PRO 279 HG3 -0.28 0.00 0.03 -0.04 2.03 1.74 5pahA1 PRO 279 HD2 -0.24 0.05 0.21 -0.04 3.68 3.66 5pahA1 PRO 279 HD3 -0.46 0.15 0.05 -0.04 3.65 3.35 5pahA1 GLU 280 H -0.05 0.20 -0.34 -0.55 8.60 7.86 5pahA1 GLU 280 HA 0.07 0.17 0.64 -0.75 4.29 4.41 5pahA1 GLU 280 HB2 0.18 0.05 0.06 -0.04 2.09 2.33 5pahA1 GLU 280 HB3 0.13 0.01 -0.26 -0.04 1.99 1.83 5pahA1 GLU 280 HG2 0.15 -0.16 -0.14 -0.04 2.34 2.15 5pahA1 GLU 280 HG3 0.28 0.22 -0.36 -0.04 2.34 2.44 5pahA1 PRO 281 HA -0.06 0.06 0.53 -0.51 4.44 4.46 5pahA1 PRO 281 HB2 0.18 0.00 -0.01 -0.04 2.28 2.42 5pahA1 PRO 281 HB3 0.12 0.06 0.07 -0.04 2.02 2.23 5pahA1 PRO 281 HG2 0.13 -0.00 0.03 -0.04 2.03 2.16 5pahA1 PRO 281 HG3 0.09 0.08 0.02 -0.04 2.03 2.18 5pahA1 PRO 281 HD2 0.11 0.06 0.20 -0.04 3.68 4.01 5pahA1 PRO 281 HD3 0.06 0.17 0.09 -0.04 3.65 3.93 5pahA1 ASP 282 H 0.15 0.18 0.25 -0.55 8.40 8.43 5pahA1 ASP 282 HA -0.35 0.21 0.44 -0.75 4.63 4.17 5pahA1 ASP 282 HB2 0.13 0.00 0.02 -0.04 2.71 2.82 5pahA1 ASP 282 HB3 0.21 0.14 -0.23 -0.04 2.70 2.78 5pahA1 ILE 283 H -0.11 0.62 0.20 -0.55 8.25 8.41 5pahA1 ILE 283 HA 0.01 0.13 0.22 -0.75 4.18 3.78 5pahA1 ILE 283 HB -0.14 0.12 -0.22 -0.04 1.89 1.60 5pahA1 ILE 283 HG12 -0.11 -0.03 -0.10 -0.04 1.49 1.20 5pahA1 ILE 283 HG13 -0.02 -0.02 0.08 -0.04 1.21 1.21 5pahA1 ILE 283 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 5pahA1 ILE 283 HD13 -0.13 0.02 0.01 -0.04 0.88 0.73 5pahA1 CYS 284 H 0.16 0.04 -0.14 -0.55 8.50 8.01 5pahA1 CYS 284 HA 0.44 0.13 0.42 -0.75 4.58 4.81 5pahA1 CYS 284 HB2 0.13 -0.02 0.03 -0.04 2.97 3.06 5pahA1 CYS 284 HB3 0.06 0.11 -0.00 -0.04 2.97 3.09 5pahA1 HIS 285 H 0.23 0.02 -0.18 -0.55 8.41 7.93 5pahA1 HIS 285 HA 0.07 0.15 0.46 -0.75 4.63 4.55 5pahA1 HIS 285 HB2 0.06 0.07 0.10 -0.04 3.26 3.45 5pahA1 HIS 285 HB3 0.10 -0.12 0.22 -0.04 3.20 3.36 5pahA1 HIS 285 HD2 0.26 -0.03 -0.11 -0.04 6.97 7.05 5pahA1 HIS 285 HE1 -0.24 -0.04 -0.37 -0.04 7.75 7.06 5pahA1 GLU 286 H 0.22 0.40 -0.11 -0.55 8.60 8.55 5pahA1 GLU 286 HA 0.31 0.01 0.36 -0.75 4.29 4.22 5pahA1 GLU 286 HB2 0.18 0.12 0.05 -0.04 2.09 2.39 5pahA1 GLU 286 HB3 0.35 -0.01 -0.02 -0.04 1.99 2.26 5pahA1 GLU 286 HG2 0.16 0.23 -0.08 -0.04 2.34 2.61 5pahA1 GLU 286 HG3 0.11 0.13 -0.01 -0.04 2.34 2.53 5pahA1 LEU 287 H 0.19 0.66 -0.05 -0.55 8.37 8.61 5pahA1 LEU 287 HA 0.25 0.03 0.45 -0.75 4.35 4.32 5pahA1 LEU 287 HB2 0.28 0.03 0.08 -0.04 1.64 1.98 5pahA1 LEU 287 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.51 5pahA1 LEU 287 HG 0.04 0.11 0.05 -0.04 1.64 1.81 5pahA1 LEU 287 HD13 -0.42 0.00 -0.06 -0.04 0.93 0.41 5pahA1 LEU 287 HD23 0.14 -0.03 -0.13 -0.04 0.89 0.83 5pahA1 LEU 288 H 0.21 0.51 -0.03 -0.55 8.37 8.52 5pahA1 LEU 288 HA 0.39 0.11 0.63 -0.75 4.35 4.73 5pahA1 LEU 288 HB2 0.14 0.09 0.00 -0.04 1.64 1.83 5pahA1 LEU 288 HB3 0.26 0.05 -0.03 -0.04 1.64 1.87 5pahA1 LEU 288 HG 0.18 -0.06 0.01 -0.04 1.64 1.72 5pahA1 LEU 288 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.63 5pahA1 LEU 288 HD23 0.51 0.01 -0.09 -0.04 0.89 1.27 5pahA1 GLY 289 H -0.01 0.25 -0.25 -0.55 8.43 7.88 5pahA1 GLY 289 HA2 -0.14 0.10 0.65 -0.51 4.01 4.10 5pahA1 GLY 289 HA3 -0.36 0.10 0.35 -0.51 4.01 3.59 5pahA1 HIS 290 H -0.09 0.30 0.12 -0.55 8.41 8.19 5pahA1 HIS 290 HA -0.43 0.15 0.67 -0.75 4.63 4.26 5pahA1 HIS 290 HB2 -0.14 0.11 0.19 -0.04 3.26 3.38 5pahA1 HIS 290 HB3 -0.51 -0.03 -0.12 -0.04 3.20 2.49 5pahA1 HIS 290 HD2 -0.13 -0.03 -0.11 -0.04 6.97 6.66 5pahA1 HIS 290 HE1 0.20 -0.03 -0.12 -0.04 7.75 7.77 5pahA1 VAL 291 H 0.09 0.57 0.12 -0.55 8.24 8.47 5pahA1 VAL 291 HA 0.13 -0.03 0.29 -0.75 4.13 3.77 5pahA1 VAL 291 HB 0.19 0.27 0.14 -0.04 2.12 2.68 5pahA1 VAL 291 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.75 5pahA1 VAL 291 HG23 0.21 -0.00 -0.09 -0.04 0.95 1.03 5pahA1 PRO 292 HA -0.21 0.06 0.40 -0.51 4.44 4.19 5pahA1 PRO 292 HB2 -0.66 0.02 -0.06 -0.04 2.28 1.54 5pahA1 PRO 292 HB3 -0.65 0.01 0.03 -0.04 2.02 1.37 5pahA1 PRO 292 HG2 -0.40 0.12 -0.06 -0.04 2.03 1.65 5pahA1 PRO 292 HG3 -0.27 -0.01 -0.05 -0.04 2.03 1.66 5pahA1 PRO 292 HD2 -0.10 0.19 -0.62 -0.04 3.68 3.11 5pahA1 PRO 292 HD3 0.04 0.26 -0.20 -0.04 3.65 3.70 5pahA1 LEU 293 H -0.41 0.43 -0.28 -0.55 8.37 7.57 5pahA1 LEU 293 HA -0.39 -0.03 0.35 -0.75 4.35 3.52 5pahA1 LEU 293 HB2 -1.01 0.23 0.15 -0.04 1.64 0.97 5pahA1 LEU 293 HB3 -2.31 -0.10 -0.01 -0.04 1.64 -0.82 5pahA1 LEU 293 HG -0.67 0.19 0.07 -0.04 1.64 1.19 5pahA1 LEU 293 HD13 -0.41 -0.06 -0.01 -0.04 0.93 0.41 5pahA1 LEU 293 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 5pahA1 PHE 294 H -0.41 0.42 -0.19 -0.55 8.34 7.60 5pahA1 PHE 294 HA -0.12 0.01 0.30 -0.75 4.62 4.06 5pahA1 PHE 294 HB2 -0.25 0.10 -0.03 -0.04 3.15 2.94 5pahA1 PHE 294 HB3 -0.53 -0.02 0.00 -0.04 3.06 2.48 5pahA1 PHE 294 HD2 -0.59 -0.01 -0.18 -0.04 7.28 6.46 5pahA1 PHE 294 HE2 -1.07 -0.04 -0.12 -0.04 7.38 6.11 5pahA1 PHE 294 HZ -0.13 -0.02 -0.08 -0.04 7.32 7.04 5pahA1 SER 295 H -0.03 0.32 -0.80 -0.55 8.46 7.41 5pahA1 SER 295 HA 0.07 0.08 0.46 -0.75 4.49 4.36 5pahA1 SER 295 HB2 0.01 0.19 -0.00 -0.04 3.95 4.11 5pahA1 SER 295 HB3 0.07 -0.08 0.03 -0.04 3.93 3.91 5pahA1 ASP 296 H 0.03 0.56 -0.21 -0.55 8.40 8.24 5pahA1 ASP 296 HA 0.09 0.13 0.81 -0.75 4.63 4.91 5pahA1 ASP 296 HB2 0.07 0.08 0.08 -0.04 2.71 2.90 5pahA1 ASP 296 HB3 0.08 0.13 0.20 -0.04 2.70 3.06 5pahA1 ARG 297 H 0.09 0.20 0.17 -0.55 8.46 8.37 5pahA1 ARG 297 HA 0.12 0.21 0.33 -0.75 4.34 4.25 5pahA1 ARG 297 HB2 0.06 0.17 0.17 -0.04 1.90 2.26 5pahA1 ARG 297 HB3 0.07 -0.12 0.14 -0.04 1.80 1.86 5pahA1 ARG 297 HG2 0.07 -0.09 -0.13 -0.04 1.67 1.48 5pahA1 ARG 297 HG3 0.07 0.12 0.08 -0.04 1.67 1.89 5pahA1 ARG 297 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 5pahA1 ARG 297 HD3 0.04 0.06 0.05 -0.04 3.22 3.33 5pahA1 SER 298 H 0.13 0.09 -0.02 -0.55 8.46 8.12 5pahA1 SER 298 HA 0.11 0.15 0.50 -0.75 4.49 4.50 5pahA1 SER 298 HB2 0.26 -0.02 0.05 -0.04 3.95 4.20 5pahA1 SER 298 HB3 0.19 -0.10 -0.09 -0.04 3.93 3.89 5pahA1 PHE 299 H 0.21 0.12 -0.26 -0.55 8.34 7.85 5pahA1 PHE 299 HA -0.26 -0.05 0.40 -0.75 4.62 3.96 5pahA1 PHE 299 HB2 -0.65 -0.13 0.09 -0.04 3.15 2.41 5pahA1 PHE 299 HB3 -0.20 0.38 0.07 -0.04 3.06 3.26 5pahA1 PHE 299 HD2 -1.04 0.02 -0.26 -0.04 7.28 5.95 5pahA1 PHE 299 HE2 -0.48 0.01 -0.12 -0.04 7.38 6.75 5pahA1 PHE 299 HZ -0.22 -0.00 -0.00 -0.04 7.32 7.06 5pahA1 ALA 300 H 0.18 0.50 -0.26 -0.55 8.40 8.28 5pahA1 ALA 300 HA 0.29 0.00 0.31 -0.75 4.34 4.19 5pahA1 ALA 300 HB3 0.31 0.08 0.03 -0.04 1.41 1.79 5pahA1 GLN 301 H 0.11 0.49 -0.10 -0.55 8.47 8.43 5pahA1 GLN 301 HA 0.07 0.09 0.49 -0.75 4.36 4.25 5pahA1 GLN 301 HB2 0.09 0.00 0.15 -0.04 2.15 2.36 5pahA1 GLN 301 HB3 0.07 -0.05 0.01 -0.04 2.02 2.01 5pahA1 GLN 301 HG2 0.06 0.01 0.05 -0.04 2.40 2.47 5pahA1 GLN 301 HG3 0.08 0.20 0.12 -0.04 2.39 2.75 5pahA1 GLN 301 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 5pahA1 GLN 301 HE22 0.05 0.07 -0.00 -0.04 7.69 7.76 5pahA1 PHE 302 H 0.11 0.51 -0.13 -0.55 8.34 8.28 5pahA1 PHE 302 HA -0.04 -0.02 0.49 -0.75 4.62 4.30 5pahA1 PHE 302 HB2 -0.07 0.03 0.13 -0.04 3.15 3.20 5pahA1 PHE 302 HB3 -0.38 0.10 0.21 -0.04 3.06 2.94 5pahA1 PHE 302 HD2 -0.48 0.02 -0.11 -0.04 7.28 6.67 5pahA1 PHE 302 HE2 0.00 0.00 -0.12 -0.04 7.38 7.22 5pahA1 PHE 302 HZ 0.08 0.00 -0.09 -0.04 7.32 7.27 5pahA1 SER 303 H -0.34 0.72 -0.08 -0.55 8.46 8.22 5pahA1 SER 303 HA -0.54 -0.05 0.38 -0.75 4.49 3.52 5pahA1 SER 303 HB2 0.18 0.18 0.06 -0.04 3.95 4.34 5pahA1 SER 303 HB3 0.23 -0.05 -0.08 -0.04 3.93 3.99 5pahA1 GLN 304 H 0.02 0.50 -0.21 -0.55 8.47 8.23 5pahA1 GLN 304 HA -0.03 0.14 0.40 -0.75 4.36 4.11 5pahA1 GLN 304 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 5pahA1 GLN 304 HB3 -0.01 0.03 0.16 -0.04 2.02 2.17 5pahA1 GLN 304 HG2 -0.11 -0.11 -0.15 -0.04 2.40 1.99 5pahA1 GLN 304 HG3 -0.23 0.09 0.11 -0.04 2.39 2.32 5pahA1 GLN 304 HE21 -0.05 -0.11 -0.04 -0.04 6.97 6.73 5pahA1 GLN 304 HE22 -0.60 0.54 0.09 -0.04 7.69 7.69 5pahA1 GLU 305 H -0.06 0.51 -0.22 -0.55 8.60 8.28 5pahA1 GLU 305 HA -0.02 0.02 0.40 -0.75 4.29 3.93 5pahA1 GLU 305 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 5pahA1 GLU 305 HB3 -0.00 0.06 0.10 -0.04 1.99 2.10 5pahA1 GLU 305 HG2 0.08 0.08 0.07 -0.04 2.34 2.52 5pahA1 GLU 305 HG3 0.05 -0.04 -0.10 -0.04 2.34 2.20 5pahA1 ILE 306 H -0.16 0.35 -0.30 -0.55 8.25 7.59 5pahA1 ILE 306 HA 0.01 0.01 0.38 -0.75 4.18 3.82 5pahA1 ILE 306 HB -0.06 0.23 0.15 -0.04 1.89 2.17 5pahA1 ILE 306 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.32 5pahA1 ILE 306 HG13 -0.43 0.13 0.05 -0.04 1.21 0.92 5pahA1 ILE 306 HG23 0.13 -0.03 -0.11 -0.04 0.93 0.88 5pahA1 ILE 306 HD13 -0.32 -0.03 -0.04 -0.04 0.88 0.45 5pahA1 GLY 307 H -0.02 0.42 -0.19 -0.55 8.43 8.09 5pahA1 GLY 307 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 5pahA1 GLY 307 HA3 -0.03 -0.01 0.21 -0.51 4.01 3.67 5pahA1 LEU 308 H -0.06 0.52 -0.26 -0.55 8.37 8.02 5pahA1 LEU 308 HA -0.11 0.02 0.42 -0.75 4.35 3.92 5pahA1 LEU 308 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 5pahA1 LEU 308 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.47 5pahA1 LEU 308 HG -0.16 0.07 0.03 -0.04 1.64 1.54 5pahA1 LEU 308 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 5pahA1 LEU 308 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 5pahA1 ALA 309 H -0.01 0.51 -0.17 -0.55 8.40 8.18 5pahA1 ALA 309 HA -0.02 0.05 0.45 -0.75 4.34 4.07 5pahA1 ALA 309 HB3 0.08 0.00 0.07 -0.04 1.41 1.53 5pahA1 SER 310 H -0.00 0.31 -0.53 -0.55 8.46 7.70 5pahA1 SER 310 HA 0.03 0.03 0.39 -0.75 4.49 4.19 5pahA1 SER 310 HB2 0.05 -0.16 0.02 -0.04 3.95 3.82 5pahA1 SER 310 HB3 0.05 0.06 0.01 -0.04 3.93 4.00 5pahA1 LEU 311 H -0.11 0.33 -0.33 -0.55 8.37 7.72 5pahA1 LEU 311 HA -0.20 -0.07 0.35 -0.75 4.35 3.67 5pahA1 LEU 311 HB2 -0.37 0.08 0.06 -0.04 1.64 1.37 5pahA1 LEU 311 HB3 -1.08 -0.04 -0.08 -0.04 1.64 0.40 5pahA1 LEU 311 HG -0.13 0.20 0.11 -0.04 1.64 1.78 5pahA1 LEU 311 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 5pahA1 LEU 311 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 5pahA1 GLY 312 H -0.08 0.10 0.14 -0.55 8.43 8.04 5pahA1 GLY 312 HA2 0.21 0.11 0.28 -0.51 4.01 4.10 5pahA1 GLY 312 HA3 0.17 0.02 0.39 -0.51 4.01 4.07 5pahA1 ALA 313 H -0.02 0.38 -0.43 -0.55 8.40 7.78 5pahA1 ALA 313 HA -0.08 0.15 0.43 -0.75 4.34 4.09 5pahA1 ALA 313 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 5pahA1 PRO 314 HA 0.10 0.11 0.48 -0.51 4.44 4.63 5pahA1 PRO 314 HB2 0.31 -0.17 0.05 -0.04 2.28 2.43 5pahA1 PRO 314 HB3 0.12 0.01 0.13 -0.04 2.02 2.25 5pahA1 PRO 314 HG2 0.04 0.06 0.14 -0.04 2.03 2.22 5pahA1 PRO 314 HG3 0.03 0.13 0.13 -0.04 2.03 2.28 5pahA1 PRO 314 HD2 -0.00 -0.02 0.17 -0.04 3.68 3.78 5pahA1 PRO 314 HD3 -0.10 0.34 0.19 -0.04 3.65 4.04 5pahA1 ASP 315 H 0.09 0.20 0.19 -0.55 8.40 8.34 5pahA1 ASP 315 HA 0.09 0.07 0.29 -0.75 4.63 4.32 5pahA1 ASP 315 HB2 0.05 -0.00 0.16 -0.04 2.71 2.88 5pahA1 ASP 315 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 5pahA1 GLU 316 H 0.06 0.12 -0.16 -0.55 8.60 8.08 5pahA1 GLU 316 HA -0.02 0.06 0.36 -0.75 4.29 3.93 5pahA1 GLU 316 HB2 -0.14 0.05 0.08 -0.04 2.09 2.03 5pahA1 GLU 316 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.00 5pahA1 GLU 316 HG2 -0.19 0.05 -0.08 -0.04 2.34 2.08 5pahA1 GLU 316 HG3 -0.11 0.05 -0.01 -0.04 2.34 2.22 5pahA1 TYR 317 H 0.21 0.37 -0.31 -0.55 8.29 8.02 5pahA1 TYR 317 HA 0.11 0.10 0.76 -0.75 4.56 4.77 5pahA1 TYR 317 HB2 0.04 0.15 -0.01 -0.04 3.06 3.19 5pahA1 TYR 317 HB3 0.09 0.01 -0.05 -0.04 2.98 2.99 5pahA1 TYR 317 HD2 0.03 -0.03 0.01 -0.04 7.15 7.12 5pahA1 TYR 317 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 5pahA1 ILE 318 H 0.15 0.41 -0.15 -0.55 8.25 8.12 5pahA1 ILE 318 HA 0.13 0.10 0.44 -0.75 4.18 4.10 5pahA1 ILE 318 HB 0.08 0.11 0.12 -0.04 1.89 2.17 5pahA1 ILE 318 HG12 0.11 0.19 -0.24 -0.04 1.49 1.50 5pahA1 ILE 318 HG13 0.08 -0.09 -0.05 -0.04 1.21 1.12 5pahA1 ILE 318 HG23 0.07 -0.04 -0.25 -0.04 0.93 0.67 5pahA1 ILE 318 HD13 0.08 0.03 0.01 -0.04 0.88 0.96 5pahA1 GLU 319 H 0.06 0.48 -0.18 -0.55 8.60 8.42 5pahA1 GLU 319 HA 0.08 -0.04 0.41 -0.75 4.29 3.99 5pahA1 GLU 319 HB2 0.03 -0.01 0.10 -0.04 2.09 2.18 5pahA1 GLU 319 HB3 0.02 0.16 0.07 -0.04 1.99 2.19 5pahA1 GLU 319 HG2 0.04 -0.07 0.07 -0.04 2.34 2.34 5pahA1 GLU 319 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 5pahA1 LYS 320 H 0.07 0.24 -0.31 -0.55 8.42 7.87 5pahA1 LYS 320 HA 0.10 0.26 0.57 -0.75 4.32 4.49 5pahA1 LYS 320 HB2 0.23 0.13 0.18 -0.04 1.87 2.37 5pahA1 LYS 320 HB3 0.20 -0.07 0.01 -0.04 1.79 1.89 5pahA1 LYS 320 HG2 0.06 0.09 0.00 -0.04 1.46 1.57 5pahA1 LYS 320 HG3 -0.03 0.10 0.11 -0.04 1.46 1.59 5pahA1 LYS 320 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 5pahA1 LYS 320 HD3 0.24 -0.03 -0.03 -0.04 1.68 1.82 5pahA1 LYS 320 HE2 -0.31 0.02 -0.06 -0.04 2.99 2.60 5pahA1 LYS 320 HE3 -0.26 -0.02 -0.04 -0.04 2.99 2.62 5pahA1 LEU 321 H 0.18 0.59 -0.13 -0.55 8.37 8.46 5pahA1 LEU 321 HA 0.11 0.00 0.48 -0.75 4.35 4.19 5pahA1 LEU 321 HB2 0.15 0.09 0.11 -0.04 1.64 1.96 5pahA1 LEU 321 HB3 0.14 -0.05 -0.03 -0.04 1.64 1.66 5pahA1 LEU 321 HG 0.32 0.08 -0.00 -0.04 1.64 2.00 5pahA1 LEU 321 HD13 0.15 0.03 -0.21 -0.04 0.93 0.85 5pahA1 LEU 321 HD23 0.22 -0.02 -0.05 -0.04 0.89 1.00 5pahA1 ALA 322 H 0.14 0.57 -0.19 -0.55 8.40 8.38 5pahA1 ALA 322 HA 0.18 -0.00 0.44 -0.75 4.34 4.20 5pahA1 ALA 322 HB3 0.12 0.02 0.05 -0.04 1.41 1.57 5pahA1 THR 323 H 0.19 0.52 -0.27 -0.55 8.28 8.16 5pahA1 THR 323 HA 0.27 -0.02 0.46 -0.75 4.39 4.34 5pahA1 THR 323 HB 0.19 0.17 0.20 -0.04 4.32 4.84 5pahA1 THR 323 HG23 0.44 -0.01 -0.13 -0.04 1.22 1.48 5pahA1 ILE 324 H 0.17 0.57 -0.15 -0.55 8.25 8.29 5pahA1 ILE 324 HA 0.20 -0.00 0.28 -0.75 4.18 3.90 5pahA1 ILE 324 HB 0.08 0.12 0.15 -0.04 1.89 2.20 5pahA1 ILE 324 HG12 -0.13 -0.15 -0.07 -0.04 1.49 1.10 5pahA1 ILE 324 HG13 -0.05 0.14 -0.04 -0.04 1.21 1.22 5pahA1 ILE 324 HG23 0.11 -0.04 -0.18 -0.04 0.93 0.78 5pahA1 ILE 324 HD13 -0.57 -0.01 -0.10 -0.04 0.88 0.15 5pahA1 TYR 325 H 0.34 0.67 -0.26 -0.55 8.29 8.49 5pahA1 TYR 325 HA 0.18 -0.09 0.41 -0.75 4.56 4.30 5pahA1 TYR 325 HB2 0.17 0.06 0.10 -0.04 3.06 3.36 5pahA1 TYR 325 HB3 0.22 0.16 0.19 -0.04 2.98 3.52 5pahA1 TYR 325 HD2 0.24 0.07 -0.15 -0.04 7.15 7.27 5pahA1 TYR 325 HE2 0.37 0.02 -0.08 -0.04 6.85 7.12 5pahA1 TRP 326 H 0.49 0.58 -0.26 -0.55 7.97 8.23 5pahA1 TRP 326 HA 0.05 -0.08 0.37 -0.75 4.62 4.20 5pahA1 TRP 326 HB2 -0.17 0.03 0.10 -0.04 3.23 3.14 5pahA1 TRP 326 HB3 -0.42 0.22 0.14 -0.04 3.23 3.13 5pahA1 TRP 326 HD1 -2.08 0.08 -0.29 -0.04 7.22 4.88 5pahA1 TRP 326 HE1 -0.79 0.02 -0.07 -0.04 10.20 9.32 5pahA1 TRP 326 HE3 0.04 -0.00 -0.03 -0.04 7.59 7.56 5pahA1 TRP 326 HZ2 -0.32 0.13 -0.03 -0.04 7.44 7.18 5pahA1 TRP 326 HZ3 0.14 -0.03 -0.05 -0.04 7.13 7.16 5pahA1 TRP 326 HH2 0.14 0.02 -0.02 -0.04 7.19 7.30 5pahA1 PHE 327 H 0.33 0.56 -0.26 -0.55 8.34 8.43 5pahA1 PHE 327 HA 0.20 0.09 0.54 -0.75 4.62 4.71 5pahA1 PHE 327 HB2 0.18 0.13 0.06 -0.04 3.15 3.47 5pahA1 PHE 327 HB3 0.31 -0.12 0.10 -0.04 3.06 3.30 5pahA1 PHE 327 HD2 0.31 0.06 -0.00 -0.04 7.28 7.60 5pahA1 PHE 327 HE2 0.27 0.17 -0.07 -0.04 7.38 7.70 5pahA1 PHE 327 HZ 0.30 0.09 -0.15 -0.04 7.32 7.53 5pahA1 THR 328 H 0.11 0.30 -0.58 -0.55 8.28 7.57 5pahA1 THR 328 HA 0.21 0.16 0.91 -0.75 4.39 4.92 5pahA1 THR 328 HB 0.59 -0.06 0.01 -0.04 4.32 4.81 5pahA1 THR 328 HG23 0.32 0.00 -0.18 -0.04 1.22 1.32 5pahA1 VAL 329 H 0.04 0.21 0.17 -0.55 8.24 8.11 5pahA1 VAL 329 HA 0.22 0.05 0.32 -0.75 4.13 3.96 5pahA1 VAL 329 HB -1.13 0.08 0.10 -0.04 2.12 1.13 5pahA1 VAL 329 HG13 0.09 -0.00 -0.05 -0.04 0.97 0.97 5pahA1 VAL 329 HG23 -0.05 0.00 0.07 -0.04 0.95 0.93 5pahA1 GLU 330 H -0.38 0.40 -0.13 -0.55 8.60 7.95 5pahA1 GLU 330 HA -0.53 -0.00 0.94 -0.75 4.29 3.94 5pahA1 GLU 330 HB2 -0.63 0.17 0.20 -0.04 2.09 1.79 5pahA1 GLU 330 HB3 -1.09 -0.02 -0.01 -0.04 1.99 0.82 5pahA1 GLU 330 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.14 5pahA1 GLU 330 HG3 0.07 0.03 -0.05 -0.04 2.34 2.35 5pahA1 PHE 331 H -0.37 0.36 -0.06 -0.55 8.34 7.73 5pahA1 PHE 331 HA -0.31 0.08 0.89 -0.75 4.62 4.54 5pahA1 PHE 331 HB2 -0.43 0.16 0.12 -0.04 3.15 2.95 5pahA1 PHE 331 HB3 0.10 0.00 0.19 -0.04 3.06 3.32 5pahA1 PHE 331 HD2 -1.09 0.08 -0.06 -0.04 7.28 6.16 5pahA1 PHE 331 HE2 -0.89 -0.00 -0.14 -0.04 7.38 6.30 5pahA1 PHE 331 HZ -0.17 0.03 -0.08 -0.04 7.32 7.06 5pahA1 GLY 332 H -0.46 0.42 -0.11 -0.55 8.43 7.73 5pahA1 GLY 332 HA2 -0.04 0.26 0.56 -0.51 4.01 4.28 5pahA1 GLY 332 HA3 -0.74 -0.02 0.39 -0.51 4.01 3.13 5pahA1 LEU 333 H 0.04 0.52 0.43 -0.55 8.37 8.82 5pahA1 LEU 333 HA -0.06 0.17 0.84 -0.75 4.35 4.54 5pahA1 LEU 333 HB2 0.03 0.07 0.01 -0.04 1.64 1.70 5pahA1 LEU 333 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 5pahA1 LEU 333 HG -0.13 0.01 -0.15 -0.04 1.64 1.34 5pahA1 LEU 333 HD13 -0.32 0.00 -0.15 -0.04 0.93 0.42 5pahA1 LEU 333 HD23 -0.13 0.04 -0.11 -0.04 0.89 0.65 5pahA1 CYS 334 H 0.11 0.83 0.34 -0.55 8.50 9.22 5pahA1 CYS 334 HA 0.07 0.15 1.01 -0.75 4.58 5.06 5pahA1 CYS 334 HB2 -0.26 -0.04 -0.03 -0.04 2.97 2.61 5pahA1 CYS 334 HB3 0.18 -0.06 -0.28 -0.04 2.97 2.76 5pahA1 LYS 335 H -0.06 0.61 0.27 -0.55 8.42 8.68 5pahA1 LYS 335 HA -0.04 0.22 0.62 -0.75 4.32 4.36 5pahA1 LYS 335 HB2 -0.04 0.02 0.15 -0.04 1.87 1.95 5pahA1 LYS 335 HB3 -0.07 0.02 0.16 -0.04 1.79 1.85 5pahA1 LYS 335 HG2 -0.04 0.12 0.01 -0.04 1.46 1.50 5pahA1 LYS 335 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.37 5pahA1 LYS 335 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.60 5pahA1 LYS 335 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 5pahA1 LYS 335 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 5pahA1 LYS 335 HE3 -0.02 -0.06 -0.10 -0.04 2.99 2.78 5pahA1 GLN 336 H -0.06 0.75 0.05 -0.55 8.47 8.67 5pahA1 GLN 336 HA -0.09 0.03 0.65 -0.75 4.36 4.20 5pahA1 GLN 336 HB2 -0.06 0.02 -0.24 -0.04 2.15 1.83 5pahA1 GLN 336 HB3 -0.04 0.04 -0.08 -0.04 2.02 1.89 5pahA1 GLN 336 HG2 -0.05 0.01 -0.18 -0.04 2.40 2.14 5pahA1 GLN 336 HG3 -0.06 -0.04 0.03 -0.04 2.39 2.27 5pahA1 GLN 336 HE21 0.09 0.11 -0.02 -0.04 6.97 7.10 5pahA1 GLN 336 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 5pahA1 GLY 337 H -0.08 0.12 0.11 -0.55 8.43 8.04 5pahA1 GLY 337 HA2 -0.06 0.03 0.37 -0.51 4.01 3.84 5pahA1 GLY 337 HA3 -0.06 0.05 0.58 -0.51 4.01 4.07 5pahA1 ASP 338 H -0.04 0.13 0.21 -0.55 8.40 8.15 5pahA1 ASP 338 HA -0.04 0.20 0.85 -0.75 4.63 4.89 5pahA1 ASP 338 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.74 5pahA1 ASP 338 HB3 -0.03 0.02 0.20 -0.04 2.70 2.85 5pahA1 SER 339 H -0.05 0.49 -0.18 -0.55 8.46 8.18 5pahA1 SER 339 HA -0.05 0.22 0.90 -0.75 4.49 4.81 5pahA1 SER 339 HB2 -0.05 -0.10 0.05 -0.04 3.95 3.81 5pahA1 SER 339 HB3 -0.05 0.07 0.06 -0.04 3.93 3.97 5pahA1 ILE 340 H -0.07 0.28 0.21 -0.55 8.25 8.12 5pahA1 ILE 340 HA -0.04 0.19 0.92 -0.75 4.18 4.49 5pahA1 ILE 340 HB -0.07 0.04 0.07 -0.04 1.89 1.89 5pahA1 ILE 340 HG12 -0.05 -0.07 -0.27 -0.04 1.49 1.07 5pahA1 ILE 340 HG13 -0.04 0.04 -0.09 -0.04 1.21 1.08 5pahA1 ILE 340 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 5pahA1 ILE 340 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.67 5pahA1 LYS 341 H -0.03 0.58 0.30 -0.55 8.42 8.71 5pahA1 LYS 341 HA -0.08 0.33 0.88 -0.75 4.32 4.70 5pahA1 LYS 341 HB2 -0.00 -0.17 -0.13 -0.04 1.87 1.53 5pahA1 LYS 341 HB3 -0.02 0.07 -0.32 -0.04 1.79 1.48 5pahA1 LYS 341 HG2 -0.04 -0.11 -0.51 -0.04 1.46 0.76 5pahA1 LYS 341 HG3 -0.00 -0.18 -0.19 -0.04 1.46 1.04 5pahA1 LYS 341 HD2 -0.04 0.14 -0.43 -0.04 1.69 1.32 5pahA1 LYS 341 HD3 -0.09 0.21 0.00 -0.04 1.68 1.76 5pahA1 LYS 341 HE2 -0.04 -0.15 -0.12 -0.04 2.99 2.64 5pahA1 LYS 341 HE3 -0.01 -0.07 -0.10 -0.04 2.99 2.76 5pahA1 ALA 342 H -0.07 0.73 0.31 -0.55 8.40 8.82 5pahA1 ALA 342 HA -0.12 0.13 0.85 -0.75 4.34 4.45 5pahA1 ALA 342 HB3 -0.18 0.02 0.04 -0.04 1.41 1.24 5pahA1 TYR 343 H -0.27 0.49 0.31 -0.55 8.29 8.27 5pahA1 TYR 343 HA -0.11 0.12 0.59 -0.75 4.56 4.40 5pahA1 TYR 343 HB2 0.05 -0.05 0.09 -0.04 3.06 3.10 5pahA1 TYR 343 HB3 0.15 -0.06 -0.12 -0.04 2.98 2.91 5pahA1 TYR 343 HD2 0.02 0.00 -0.34 -0.04 7.15 6.79 5pahA1 TYR 343 HE2 0.20 0.09 -0.36 -0.04 6.85 6.74 5pahA1 GLY 344 H -0.51 0.27 0.19 -0.55 8.43 7.83 5pahA1 GLY 344 HA2 -0.48 0.23 0.29 -0.51 4.01 3.54 5pahA1 GLY 344 HA3 -0.55 -0.06 -0.05 -0.51 4.01 2.84 5pahA1 ALA 345 H -0.50 0.68 0.43 -0.55 8.40 8.46 5pahA1 ALA 345 HA -0.44 0.17 0.33 -0.75 4.34 3.65 5pahA1 ALA 345 HB3 -1.07 -0.01 -0.07 -0.04 1.41 0.21 5pahA1 GLY 346 H -0.71 0.45 0.08 -0.55 8.43 7.71 5pahA1 GLY 346 HA2 -0.11 0.01 0.43 -0.51 4.01 3.83 5pahA1 GLY 346 HA3 -0.94 0.04 0.25 -0.51 4.01 2.86 5pahA1 LEU 347 H -0.52 0.38 -0.35 -0.55 8.37 7.33 5pahA1 LEU 347 HA -0.11 0.03 0.49 -0.75 4.35 4.01 5pahA1 LEU 347 HB2 -0.29 0.13 0.06 -0.04 1.64 1.50 5pahA1 LEU 347 HB3 -0.20 -0.02 -0.11 -0.04 1.64 1.27 5pahA1 LEU 347 HG -0.25 -0.03 -0.01 -0.04 1.64 1.31 5pahA1 LEU 347 HD13 -0.34 0.03 -0.12 -0.04 0.93 0.46 5pahA1 LEU 347 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 5pahA1 LEU 348 H -0.27 0.58 -0.04 -0.55 8.37 8.10 5pahA1 LEU 348 HA -0.11 0.02 0.29 -0.75 4.35 3.80 5pahA1 LEU 348 HB2 -0.23 0.06 0.07 -0.04 1.64 1.50 5pahA1 LEU 348 HB3 -0.28 0.08 0.06 -0.04 1.64 1.45 5pahA1 LEU 348 HG -0.27 0.00 -0.24 -0.04 1.64 1.09 5pahA1 LEU 348 HD13 -0.22 0.01 -0.21 -0.04 0.93 0.48 5pahA1 LEU 348 HD23 -0.54 -0.01 -0.09 -0.04 0.89 0.21 5pahA1 SER 349 H -0.08 0.21 -0.69 -0.55 8.46 7.36 5pahA1 SER 349 HA 0.05 0.21 0.76 -0.75 4.49 4.75 5pahA1 SER 349 HB2 0.12 -0.14 0.03 -0.04 3.95 3.91 5pahA1 SER 349 HB3 0.03 0.02 -0.08 -0.04 3.93 3.87 5pahA1 SER 350 H -0.04 0.48 -0.40 -0.55 8.46 7.96 5pahA1 SER 350 HA 0.06 0.13 0.93 -0.75 4.49 4.86 5pahA1 SER 350 HB2 0.07 0.07 -0.01 -0.04 3.95 4.03 5pahA1 SER 350 HB3 0.01 0.28 0.22 -0.04 3.93 4.40 5pahA1 PHE 351 H 0.16 0.24 0.08 -0.55 8.34 8.26 5pahA1 PHE 351 HA -0.15 0.13 0.21 -0.75 4.62 4.06 5pahA1 PHE 351 HB2 -0.11 0.05 0.04 -0.04 3.15 3.09 5pahA1 PHE 351 HB3 -0.04 -0.04 0.12 -0.04 3.06 3.06 5pahA1 PHE 351 HD2 -0.12 0.00 -0.17 -0.04 7.28 6.95 5pahA1 PHE 351 HE2 -0.11 0.05 -0.02 -0.04 7.38 7.26 5pahA1 PHE 351 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.16 5pahA1 GLY 352 H 0.18 0.09 -0.13 -0.55 8.43 8.01 5pahA1 GLY 352 HA2 -0.00 0.13 0.38 -0.51 4.01 4.01 5pahA1 GLY 352 HA3 0.26 0.05 0.28 -0.51 4.01 4.08 5pahA1 GLU 353 H -0.16 0.11 -0.14 -0.55 8.60 7.87 5pahA1 GLU 353 HA -1.04 0.06 0.52 -0.75 4.29 3.07 5pahA1 GLU 353 HB2 -0.39 -0.04 0.06 -0.04 2.09 1.68 5pahA1 GLU 353 HB3 -0.12 0.14 0.03 -0.04 1.99 2.01 5pahA1 GLU 353 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 5pahA1 GLU 353 HG3 -0.92 -0.04 0.06 -0.04 2.34 1.40 5pahA1 LEU 354 H -0.20 0.61 -0.16 -0.55 8.37 8.08 5pahA1 LEU 354 HA -0.16 0.00 0.35 -0.75 4.35 3.79 5pahA1 LEU 354 HB2 -0.19 0.34 0.05 -0.04 1.64 1.80 5pahA1 LEU 354 HB3 -0.33 0.01 0.01 -0.04 1.64 1.28 5pahA1 LEU 354 HG -0.28 -0.02 -0.23 -0.04 1.64 1.06 5pahA1 LEU 354 HD13 -0.12 -0.02 -0.19 -0.04 0.93 0.56 5pahA1 LEU 354 HD23 -0.24 -0.01 -0.14 -0.04 0.89 0.45 5pahA1 GLN 355 H -0.30 0.30 -0.26 -0.55 8.47 7.66 5pahA1 GLN 355 HA -0.05 0.07 0.47 -0.75 4.36 4.09 5pahA1 GLN 355 HB2 -0.22 0.09 0.17 -0.04 2.15 2.14 5pahA1 GLN 355 HB3 -0.12 -0.05 0.01 -0.04 2.02 1.82 5pahA1 GLN 355 HG2 -0.46 -0.02 0.02 -0.04 2.40 1.90 5pahA1 GLN 355 HG3 -0.69 0.10 0.07 -0.04 2.39 1.83 5pahA1 GLN 355 HE21 -0.18 -0.04 -0.01 -0.04 6.97 6.69 5pahA1 GLN 355 HE22 -0.25 0.01 -0.01 -0.04 7.69 7.40 5pahA1 TYR 356 H -0.04 0.36 -0.15 -0.55 8.29 7.91 5pahA1 TYR 356 HA -0.01 -0.02 0.34 -0.75 4.56 4.11 5pahA1 TYR 356 HB2 0.02 -0.04 0.10 -0.04 3.06 3.09 5pahA1 TYR 356 HB3 -0.43 0.03 0.22 -0.04 2.98 2.75 5pahA1 TYR 356 HD2 0.08 0.00 -0.08 -0.04 7.15 7.12 5pahA1 TYR 356 HE2 0.20 0.08 -0.11 -0.04 6.85 6.98 5pahA1 CYS 357 H -0.05 0.56 -0.21 -0.55 8.50 8.26 5pahA1 CYS 357 HA -0.17 0.05 0.27 -0.75 4.58 3.97 5pahA1 CYS 357 HB2 -0.92 -0.04 0.02 -0.04 2.97 1.99 5pahA1 CYS 357 HB3 -0.30 -0.01 0.06 -0.04 2.97 2.68 5pahA1 LEU 358 H -0.12 0.26 -0.45 -0.55 8.37 7.52 5pahA1 LEU 358 HA -0.15 0.17 0.82 -0.75 4.35 4.44 5pahA1 LEU 358 HB2 -0.19 0.04 0.09 -0.04 1.64 1.54 5pahA1 LEU 358 HB3 -0.21 -0.04 0.19 -0.04 1.64 1.54 5pahA1 LEU 358 HG -0.14 -0.02 -0.14 -0.04 1.64 1.29 5pahA1 LEU 358 HD13 -0.25 -0.00 0.13 -0.04 0.93 0.76 5pahA1 LEU 358 HD23 -0.15 0.02 -0.19 -0.04 0.89 0.54 5pahA1 SER 359 H -0.18 0.39 -0.28 -0.55 8.46 7.84 5pahA1 SER 359 HA -0.08 0.11 0.71 -0.75 4.49 4.48 5pahA1 SER 359 HB2 -0.05 -0.19 0.19 -0.04 3.95 3.87 5pahA1 SER 359 HB3 -0.05 0.09 0.10 -0.04 3.93 4.03 5pahA1 GLU 360 H -0.05 0.05 0.14 -0.55 8.60 8.20 5pahA1 GLU 360 HA -0.06 0.20 0.41 -0.75 4.29 4.09 5pahA1 GLU 360 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 5pahA1 GLU 360 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 5pahA1 GLU 360 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 5pahA1 GLU 360 HG3 -0.02 0.08 -0.36 -0.04 2.34 2.01 5pahA1 LYS 361 H -0.11 -0.03 -0.26 -0.55 8.42 7.47 5pahA1 LYS 361 HA -0.01 0.02 0.34 -0.75 4.32 3.92 5pahA1 LYS 361 HB2 -0.19 0.12 0.03 -0.04 1.87 1.79 5pahA1 LYS 361 HB3 0.13 -0.04 -0.04 -0.04 1.79 1.80 5pahA1 LYS 361 HG2 0.01 -0.12 0.03 -0.04 1.46 1.35 5pahA1 LYS 361 HG3 0.13 0.00 0.02 -0.04 1.46 1.57 5pahA1 LYS 361 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.78 5pahA1 LYS 361 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 5pahA1 LYS 361 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 5pahA1 LYS 361 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 5pahA1 PRO 362 HA 0.02 0.10 0.54 -0.51 4.44 4.59 5pahA1 PRO 362 HB2 0.13 0.02 -0.18 -0.04 2.28 2.21 5pahA1 PRO 362 HB3 0.05 0.02 -0.06 -0.04 2.02 1.99 5pahA1 PRO 362 HG2 -0.05 0.06 -0.11 -0.04 2.03 1.89 5pahA1 PRO 362 HG3 -0.12 0.02 -0.01 -0.04 2.03 1.88 5pahA1 PRO 362 HD2 -0.29 0.05 -0.22 -0.04 3.68 3.18 5pahA1 PRO 362 HD3 -0.97 0.04 0.00 -0.04 3.65 2.68 5pahA1 LYS 363 H -0.03 0.54 0.37 -0.55 8.42 8.75 5pahA1 LYS 363 HA -0.03 0.13 0.83 -0.75 4.32 4.49 5pahA1 LYS 363 HB2 -0.03 0.01 0.13 -0.04 1.87 1.94 5pahA1 LYS 363 HB3 -0.06 -0.02 0.21 -0.04 1.79 1.88 5pahA1 LYS 363 HG2 -0.08 -0.02 -0.25 -0.04 1.46 1.06 5pahA1 LYS 363 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 5pahA1 LYS 363 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 5pahA1 LYS 363 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.55 5pahA1 LYS 363 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 5pahA1 LYS 363 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 5pahA1 LEU 364 H -0.03 0.17 0.16 -0.55 8.37 8.12 5pahA1 LEU 364 HA -0.02 0.29 1.03 -0.75 4.35 4.89 5pahA1 LEU 364 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 5pahA1 LEU 364 HB3 -0.00 -0.06 -0.08 -0.04 1.64 1.45 5pahA1 LEU 364 HG 0.05 -0.05 -0.11 -0.04 1.64 1.49 5pahA1 LEU 364 HD13 0.10 0.09 -0.32 -0.04 0.93 0.76 5pahA1 LEU 364 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 5pahA1 LEU 365 H -0.15 0.61 0.35 -0.55 8.37 8.63 5pahA1 LEU 365 HA -0.04 0.19 0.91 -0.75 4.35 4.66 5pahA1 LEU 365 HB2 -0.48 -0.03 -0.02 -0.04 1.64 1.07 5pahA1 LEU 365 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 5pahA1 LEU 365 HG -0.17 -0.03 -0.47 -0.04 1.64 0.93 5pahA1 LEU 365 HD13 -0.18 -0.01 -0.10 -0.04 0.93 0.59 5pahA1 LEU 365 HD23 -0.04 0.03 0.03 -0.04 0.89 0.88 5pahA1 PRO 366 HA 0.08 0.12 0.60 -0.51 4.44 4.74 5pahA1 PRO 366 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 5pahA1 PRO 366 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 5pahA1 PRO 366 HG2 0.08 -0.02 0.07 -0.04 2.03 2.12 5pahA1 PRO 366 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 5pahA1 PRO 366 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 5pahA1 PRO 366 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 5pahA1 LEU 367 H 0.12 0.49 0.27 -0.55 8.37 8.70 5pahA1 LEU 367 HA 0.15 0.04 0.45 -0.75 4.35 4.24 5pahA1 LEU 367 HB2 0.15 0.06 -0.17 -0.04 1.64 1.63 5pahA1 LEU 367 HB3 0.07 -0.07 0.17 -0.04 1.64 1.76 5pahA1 LEU 367 HG 0.01 -0.07 -0.27 -0.04 1.64 1.27 5pahA1 LEU 367 HD13 0.00 0.03 -0.11 -0.04 0.93 0.80 5pahA1 LEU 367 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 5pahA1 GLU 368 H -0.08 0.24 0.13 -0.55 8.60 8.34 5pahA1 GLU 368 HA 0.02 0.15 0.73 -0.75 4.29 4.43 5pahA1 GLU 368 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 5pahA1 GLU 368 HB3 0.03 -0.09 0.02 -0.04 1.99 1.90 5pahA1 GLU 368 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 5pahA1 GLU 368 HG3 0.06 0.09 -0.38 -0.04 2.34 2.07 5pahA1 LEU 369 H 0.00 0.24 0.06 -0.55 8.37 8.13 5pahA1 LEU 369 HA -0.16 0.03 0.07 -0.75 4.35 3.53 5pahA1 LEU 369 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 5pahA1 LEU 369 HB3 -0.43 0.09 -0.02 -0.04 1.64 1.24 5pahA1 LEU 369 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 5pahA1 LEU 369 HD13 -0.01 0.08 -0.20 -0.04 0.93 0.76 5pahA1 LEU 369 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 5pahA1 GLU 370 H 0.06 0.09 -0.13 -0.55 8.60 8.07 5pahA1 GLU 370 HA 0.19 0.12 0.35 -0.75 4.29 4.20 5pahA1 GLU 370 HB2 0.11 -0.05 0.08 -0.04 2.09 2.20 5pahA1 GLU 370 HB3 0.07 0.02 -0.03 -0.04 1.99 2.01 5pahA1 GLU 370 HG2 0.10 0.04 0.02 -0.04 2.34 2.46 5pahA1 GLU 370 HG3 0.15 0.04 0.03 -0.04 2.34 2.51 5pahA1 LYS 371 H -0.01 0.19 -0.27 -0.55 8.42 7.78 5pahA1 LYS 371 HA 0.02 0.10 0.52 -0.75 4.32 4.21 5pahA1 LYS 371 HB2 0.03 -0.08 0.03 -0.04 1.87 1.81 5pahA1 LYS 371 HB3 0.00 0.13 0.19 -0.04 1.79 2.07 5pahA1 LYS 371 HG2 0.09 0.02 -0.08 -0.04 1.46 1.45 5pahA1 LYS 371 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 5pahA1 LYS 371 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 5pahA1 LYS 371 HD3 0.12 0.02 0.01 -0.04 1.68 1.79 5pahA1 LYS 371 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.96 5pahA1 LYS 371 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 5pahA1 THR 372 H -0.23 0.52 0.07 -0.55 8.28 8.09 5pahA1 THR 372 HA -0.56 0.06 0.29 -0.75 4.39 3.42 5pahA1 THR 372 HB -0.31 -0.04 -0.04 -0.04 4.32 3.89 5pahA1 THR 372 HG23 -0.31 0.02 -0.15 -0.04 1.22 0.74 5pahA1 ALA 373 H -0.11 0.64 -0.29 -0.55 8.40 8.09 5pahA1 ALA 373 HA 0.02 0.02 0.24 -0.75 4.34 3.87 5pahA1 ALA 373 HB3 -0.08 -0.03 0.03 -0.04 1.41 1.30 5pahA1 ILE 374 H 0.03 0.36 -0.45 -0.55 8.25 7.64 5pahA1 ILE 374 HA 0.07 0.23 1.06 -0.75 4.18 4.78 5pahA1 ILE 374 HB 0.04 -0.08 0.13 -0.04 1.89 1.93 5pahA1 ILE 374 HG12 0.04 0.15 0.10 -0.04 1.49 1.73 5pahA1 ILE 374 HG13 0.04 0.02 -0.12 -0.04 1.21 1.11 5pahA1 ILE 374 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.81 5pahA1 ILE 374 HD13 0.04 -0.04 0.01 -0.04 0.88 0.84 5pahA1 GLN 375 H 0.09 0.38 -0.11 -0.55 8.47 8.28 5pahA1 GLN 375 HA 0.09 -0.06 0.45 -0.75 4.36 4.09 5pahA1 GLN 375 HB2 0.05 -0.02 0.06 -0.04 2.15 2.19 5pahA1 GLN 375 HB3 0.07 0.10 0.10 -0.04 2.02 2.25 5pahA1 GLN 375 HG2 -0.21 -0.07 -0.08 -0.04 2.40 1.99 5pahA1 GLN 375 HG3 0.27 0.27 -0.28 -0.04 2.39 2.60 5pahA1 GLN 375 HE21 0.04 -0.08 0.01 -0.04 6.97 6.91 5pahA1 GLN 375 HE22 0.11 0.24 0.07 -0.04 7.69 8.07 5pahA1 ASN 376 H 0.10 0.03 0.19 -0.55 8.53 8.30 5pahA1 ASN 376 HA -0.00 0.13 0.58 -0.75 4.76 4.71 5pahA1 ASN 376 HB2 0.02 -0.05 0.11 -0.04 2.88 2.92 5pahA1 ASN 376 HB3 -0.06 -0.01 0.06 -0.04 2.79 2.74 5pahA1 ASN 376 HD21 -0.01 0.00 0.03 -0.04 7.03 7.02 5pahA1 ASN 376 HD22 0.01 -0.04 0.06 -0.04 7.74 7.72 5pahA1 TYR 377 H -0.42 0.25 0.22 -0.55 8.29 7.79 5pahA1 TYR 377 HA 0.07 0.13 0.63 -0.75 4.56 4.63 5pahA1 TYR 377 HB2 -0.09 0.03 0.06 -0.04 3.06 3.02 5pahA1 TYR 377 HB3 0.17 0.13 -0.19 -0.04 2.98 3.05 5pahA1 TYR 377 HD2 -0.47 0.13 -0.35 -0.04 7.15 6.43 5pahA1 TYR 377 HE2 -0.82 -0.01 -0.09 -0.04 6.85 5.89 5pahA1 THR 378 H 0.13 0.23 0.15 -0.55 8.28 8.24 5pahA1 THR 378 HA -0.11 0.24 1.07 -0.75 4.39 4.83 5pahA1 THR 378 HB 0.01 0.06 0.04 -0.04 4.32 4.38 5pahA1 THR 378 HG23 0.03 -0.18 -0.10 -0.04 1.22 0.93 5pahA1 VAL 379 H -0.01 0.13 0.14 -0.55 8.24 7.95 5pahA1 VAL 379 HA 0.29 0.29 0.92 -0.75 4.13 4.88 5pahA1 VAL 379 HB 0.25 0.04 0.12 -0.04 2.12 2.49 5pahA1 VAL 379 HG13 -0.13 0.01 -0.07 -0.04 0.97 0.73 5pahA1 VAL 379 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 5pahA1 THR 380 H 0.05 -0.06 -0.07 -0.55 8.28 7.66 5pahA1 THR 380 HA 0.11 0.37 1.13 -0.75 4.39 5.25 5pahA1 THR 380 HB 0.04 0.02 0.05 -0.04 4.32 4.39 5pahA1 THR 380 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 5pahA1 GLU 381 H 0.05 0.07 -0.14 -0.55 8.60 8.04 5pahA1 GLU 381 HA -0.04 0.25 1.01 -0.75 4.29 4.76 5pahA1 GLU 381 HB2 -0.01 0.13 -0.11 -0.04 2.09 2.05 5pahA1 GLU 381 HB3 -0.12 -0.09 0.14 -0.04 1.99 1.87 5pahA1 GLU 381 HG2 -0.08 0.02 -0.06 -0.04 2.34 2.18 5pahA1 GLU 381 HG3 -0.02 -0.13 -0.22 -0.04 2.34 1.92 5pahA1 PHE 382 H -0.16 0.07 0.06 -0.55 8.34 7.77 5pahA1 PHE 382 HA -0.07 0.05 0.37 -0.75 4.62 4.22 5pahA1 PHE 382 HB2 -0.47 -0.02 -0.01 -0.04 3.15 2.61 5pahA1 PHE 382 HB3 -0.62 0.14 -0.06 -0.04 3.06 2.49 5pahA1 PHE 382 HD2 -0.61 0.04 -0.10 -0.04 7.28 6.57 5pahA1 PHE 382 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.23 5pahA1 PHE 382 HZ -0.00 -0.07 -0.16 -0.04 7.32 7.04 5pahA1 GLN 383 H 0.06 0.09 0.11 -0.55 8.47 8.18 5pahA1 GLN 383 HA -0.00 0.07 0.51 -0.75 4.36 4.18 5pahA1 GLN 383 HB2 -0.60 -0.01 0.06 -0.04 2.15 1.56 5pahA1 GLN 383 HB3 -0.25 0.15 0.09 -0.04 2.02 1.97 5pahA1 GLN 383 HG2 -0.39 -0.06 0.09 -0.04 2.40 2.00 5pahA1 GLN 383 HG3 -0.27 0.04 0.06 -0.04 2.39 2.19 5pahA1 GLN 383 HE21 0.22 0.42 0.14 -0.04 6.97 7.70 5pahA1 GLN 383 HE22 -0.25 -0.04 0.02 -0.04 7.69 7.37 5pahA1 PRO 384 HA 0.09 0.09 0.48 -0.51 4.44 4.59 5pahA1 PRO 384 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 5pahA1 PRO 384 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 5pahA1 PRO 384 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 5pahA1 PRO 384 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 5pahA1 PRO 384 HD2 0.04 0.04 0.29 -0.04 3.68 4.02 5pahA1 PRO 384 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 5pahA1 LEU 385 H -0.15 0.14 -0.12 -0.55 8.37 7.70 5pahA1 LEU 385 HA -0.19 0.31 0.85 -0.75 4.35 4.57 5pahA1 LEU 385 HB2 -0.13 0.04 -0.02 -0.04 1.64 1.50 5pahA1 LEU 385 HB3 -0.08 -0.13 -0.15 -0.04 1.64 1.24 5pahA1 LEU 385 HG -0.41 0.06 -0.19 -0.04 1.64 1.06 5pahA1 LEU 385 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 5pahA1 LEU 385 HD23 -0.23 -0.01 -0.24 -0.04 0.89 0.37 5pahA1 TYR 386 H -0.09 0.63 0.32 -0.55 8.29 8.59 5pahA1 TYR 386 HA 0.17 0.16 0.94 -0.75 4.56 5.08 5pahA1 TYR 386 HB2 -0.00 -0.02 -0.04 -0.04 3.06 2.96 5pahA1 TYR 386 HB3 0.08 0.06 0.05 -0.04 2.98 3.13 5pahA1 TYR 386 HD2 0.09 0.11 -0.02 -0.04 7.15 7.29 5pahA1 TYR 386 HE2 0.10 -0.03 -0.05 -0.04 6.85 6.82 5pahA1 TYR 387 H 0.40 0.24 0.20 -0.55 8.29 8.59 5pahA1 TYR 387 HA 0.06 0.31 0.94 -0.75 4.56 5.12 5pahA1 TYR 387 HB2 0.14 0.09 0.10 -0.04 3.06 3.35 5pahA1 TYR 387 HB3 0.07 -0.10 -0.10 -0.04 2.98 2.80 5pahA1 TYR 387 HD2 -0.19 0.12 -0.20 -0.04 7.15 6.84 5pahA1 TYR 387 HE2 -0.62 0.04 -0.09 -0.04 6.85 6.14 5pahA1 VAL 388 H 0.15 0.59 0.30 -0.55 8.24 8.73 5pahA1 VAL 388 HA 0.14 0.30 0.89 -0.75 4.13 4.70 5pahA1 VAL 388 HB 0.05 -0.07 0.02 -0.04 2.12 2.08 5pahA1 VAL 388 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 5pahA1 VAL 388 HG23 0.04 0.03 -0.20 -0.04 0.95 0.77 5pahA1 ALA 389 H 0.18 0.78 0.44 -0.55 8.40 9.25 5pahA1 ALA 389 HA 0.05 0.08 0.90 -0.75 4.34 4.62 5pahA1 ALA 389 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 5pahA1 GLU 390 H -0.03 0.13 0.24 -0.55 8.60 8.39 5pahA1 GLU 390 HA -0.05 0.15 0.53 -0.75 4.29 4.16 5pahA1 GLU 390 HB2 -0.05 -0.11 0.12 -0.04 2.09 2.01 5pahA1 GLU 390 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 5pahA1 GLU 390 HG2 -0.01 -0.02 0.14 -0.04 2.34 2.41 5pahA1 GLU 390 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 5pahA1 SER 391 H -0.14 0.25 0.15 -0.55 8.46 8.17 5pahA1 SER 391 HA -0.42 0.23 0.35 -0.75 4.49 3.89 5pahA1 SER 391 HB2 -0.18 -0.07 0.19 -0.04 3.95 3.85 5pahA1 SER 391 HB3 -0.15 0.33 0.10 -0.04 3.93 4.17 5pahA1 PHE 392 H -0.41 0.24 0.13 -0.55 8.34 7.75 5pahA1 PHE 392 HA -0.43 0.14 0.44 -0.75 4.62 4.02 5pahA1 PHE 392 HB2 -0.05 -0.05 -0.04 -0.04 3.15 2.97 5pahA1 PHE 392 HB3 -0.09 0.14 -0.14 -0.04 3.06 2.92 5pahA1 PHE 392 HD2 -0.28 -0.04 -0.07 -0.04 7.28 6.85 5pahA1 PHE 392 HE2 -1.07 0.03 -0.07 -0.04 7.38 6.22 5pahA1 PHE 392 HZ -0.31 0.06 -0.06 -0.04 7.32 6.97 5pahA1 ASN 393 H 0.01 0.08 -0.09 -0.55 8.53 7.98 5pahA1 ASN 393 HA 0.06 0.17 0.43 -0.75 4.76 4.67 5pahA1 ASN 393 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.87 5pahA1 ASN 393 HB3 0.02 0.09 -0.02 -0.04 2.79 2.83 5pahA1 ASN 393 HD21 0.03 0.04 0.03 -0.04 7.03 7.09 5pahA1 ASN 393 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 5pahA1 ASP 394 H -0.04 0.03 -0.31 -0.55 8.40 7.53 5pahA1 ASP 394 HA 0.00 0.13 0.38 -0.75 4.63 4.39 5pahA1 ASP 394 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 5pahA1 ASP 394 HB3 -0.05 -0.04 0.14 -0.04 2.70 2.70 5pahA1 ALA 395 H -0.10 0.41 -0.11 -0.55 8.40 8.05 5pahA1 ALA 395 HA -0.03 0.02 0.40 -0.75 4.34 3.98 5pahA1 ALA 395 HB3 -0.48 0.02 0.09 -0.04 1.41 1.00 5pahA1 LYS 396 H 0.02 0.50 -0.31 -0.55 8.42 8.09 5pahA1 LYS 396 HA 0.39 0.05 0.46 -0.75 4.32 4.47 5pahA1 LYS 396 HB2 0.19 0.02 0.12 -0.04 1.87 2.16 5pahA1 LYS 396 HB3 0.10 0.11 0.15 -0.04 1.79 2.11 5pahA1 LYS 396 HG2 0.10 -0.02 -0.26 -0.04 1.46 1.24 5pahA1 LYS 396 HG3 0.14 0.04 -0.02 -0.04 1.46 1.59 5pahA1 LYS 396 HD2 0.07 0.05 -0.11 -0.04 1.69 1.66 5pahA1 LYS 396 HD3 0.10 -0.07 -0.19 -0.04 1.68 1.48 5pahA1 LYS 396 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 5pahA1 LYS 396 HE3 0.06 0.01 -0.06 -0.04 2.99 2.95 5pahA1 GLU 397 H 0.06 0.42 -0.16 -0.55 8.60 8.38 5pahA1 GLU 397 HA 0.06 0.05 0.55 -0.75 4.29 4.20 5pahA1 GLU 397 HB2 0.04 0.10 0.24 -0.04 2.09 2.42 5pahA1 GLU 397 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 5pahA1 GLU 397 HG2 0.04 0.07 0.07 -0.04 2.34 2.47 5pahA1 GLU 397 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 5pahA1 LYS 398 H 0.07 0.50 -0.07 -0.55 8.42 8.37 5pahA1 LYS 398 HA 0.09 0.01 0.45 -0.75 4.32 4.11 5pahA1 LYS 398 HB2 0.07 0.13 0.17 -0.04 1.87 2.21 5pahA1 LYS 398 HB3 0.08 -0.11 0.02 -0.04 1.79 1.73 5pahA1 LYS 398 HG2 0.05 -0.04 0.06 -0.04 1.46 1.49 5pahA1 LYS 398 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 5pahA1 LYS 398 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 5pahA1 LYS 398 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 5pahA1 LYS 398 HE2 0.03 0.07 0.08 -0.04 2.99 3.13 5pahA1 LYS 398 HE3 0.03 -0.02 0.08 -0.04 2.99 3.04 5pahA1 VAL 399 H 0.16 0.49 -0.21 -0.55 8.24 8.13 5pahA1 VAL 399 HA 0.18 0.00 0.53 -0.75 4.13 4.10 5pahA1 VAL 399 HB 0.17 0.13 0.13 -0.04 2.12 2.51 5pahA1 VAL 399 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.72 5pahA1 VAL 399 HG23 0.24 0.03 -0.01 -0.04 0.95 1.17 5pahA1 ARG 400 H 0.11 0.50 -0.10 -0.55 8.46 8.41 5pahA1 ARG 400 HA 0.06 0.06 0.44 -0.75 4.34 4.15 5pahA1 ARG 400 HB2 0.06 0.05 0.17 -0.04 1.90 2.15 5pahA1 ARG 400 HB3 0.06 0.07 0.22 -0.04 1.80 2.11 5pahA1 ARG 400 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 5pahA1 ARG 400 HG3 0.03 0.02 0.07 -0.04 1.67 1.75 5pahA1 ARG 400 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 5pahA1 ARG 400 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 5pahA1 ASN 401 H 0.09 0.45 -0.20 -0.55 8.53 8.33 5pahA1 ASN 401 HA 0.04 0.05 0.31 -0.75 4.76 4.41 5pahA1 ASN 401 HB2 0.09 0.03 0.15 -0.04 2.88 3.11 5pahA1 ASN 401 HB3 0.06 -0.04 0.03 -0.04 2.79 2.79 5pahA1 ASN 401 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 5pahA1 ASN 401 HD22 0.05 -0.06 -0.03 -0.04 7.74 7.67 5pahA1 PHE 402 H 0.23 0.51 -0.12 -0.55 8.34 8.41 5pahA1 PHE 402 HA 0.04 -0.03 0.42 -0.75 4.62 4.29 5pahA1 PHE 402 HB2 0.06 -0.07 0.13 -0.04 3.15 3.23 5pahA1 PHE 402 HB3 0.06 0.13 0.17 -0.04 3.06 3.38 5pahA1 PHE 402 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.16 5pahA1 PHE 402 HE2 0.12 0.00 -0.11 -0.04 7.38 7.35 5pahA1 PHE 402 HZ 0.15 0.00 -0.07 -0.04 7.32 7.36 5pahA1 ALA 403 H 0.14 0.64 -0.19 -0.55 8.40 8.45 5pahA1 ALA 403 HA -0.04 0.00 0.39 -0.75 4.34 3.94 5pahA1 ALA 403 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 5pahA1 ALA 404 H -0.04 0.35 -0.34 -0.55 8.40 7.82 5pahA1 ALA 404 HA -0.08 0.04 0.48 -0.75 4.34 4.03 5pahA1 ALA 404 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 5pahA1 THR 405 H -0.22 0.43 -0.33 -0.55 8.28 7.62 5pahA1 THR 405 HA -0.15 0.08 0.63 -0.75 4.39 4.20 5pahA1 THR 405 HB -0.14 -0.10 0.13 -0.04 4.32 4.17 5pahA1 THR 405 HG23 -0.11 0.01 0.03 -0.04 1.22 1.10 5pahA1 ILE 406 H -0.29 0.44 -0.33 -0.55 8.25 7.52 5pahA1 ILE 406 HA -0.79 0.02 0.62 -0.75 4.18 3.28 5pahA1 ILE 406 HB -0.27 0.18 0.17 -0.04 1.89 1.93 5pahA1 ILE 406 HG12 -0.33 -0.10 -0.03 -0.04 1.49 0.99 5pahA1 ILE 406 HG13 -0.37 0.07 0.05 -0.04 1.21 0.91 5pahA1 ILE 406 HG23 -0.47 -0.02 -0.17 -0.04 0.93 0.23 5pahA1 ILE 406 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 5pahA1 PRO 407 HA -0.20 0.11 0.51 -0.51 4.44 4.35 5pahA1 PRO 407 HB2 -0.11 -0.03 0.14 -0.04 2.28 2.24 5pahA1 PRO 407 HB3 -0.12 0.00 0.11 -0.04 2.02 1.97 5pahA1 PRO 407 HG2 -0.24 -0.02 0.19 -0.04 2.03 1.92 5pahA1 PRO 407 HG3 -0.06 -0.04 0.13 -0.04 2.03 2.01 5pahA1 PRO 407 HD2 -1.33 -0.01 0.27 -0.04 3.68 2.57 5pahA1 PRO 407 HD3 -0.35 0.25 0.27 -0.04 3.65 3.77 5pahA1 ARG 408 H -0.25 0.42 0.36 -0.55 8.46 8.44 5pahA1 ARG 408 HA -0.32 0.20 0.94 -0.75 4.34 4.40 5pahA1 ARG 408 HB2 -0.47 0.10 0.13 -0.04 1.90 1.62 5pahA1 ARG 408 HB3 -1.17 -0.07 -0.01 -0.04 1.80 0.50 5pahA1 ARG 408 HG2 -0.35 0.11 -0.18 -0.04 1.67 1.22 5pahA1 ARG 408 HG3 -0.31 -0.09 -0.40 -0.04 1.67 0.83 5pahA1 ARG 408 HD2 -0.50 -0.03 -0.13 -0.04 3.22 2.53 5pahA1 ARG 408 HD3 -0.22 0.03 -0.34 -0.04 3.22 2.65 5pahA1 PRO 409 HA -0.07 0.10 0.53 -0.51 4.44 4.49 5pahA1 PRO 409 HB2 0.08 -0.03 0.21 -0.04 2.28 2.50 5pahA1 PRO 409 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 5pahA1 PRO 409 HG2 0.36 0.03 -0.14 -0.04 2.03 2.24 5pahA1 PRO 409 HG3 0.14 -0.03 0.05 -0.04 2.03 2.15 5pahA1 PRO 409 HD2 -0.39 0.18 0.15 -0.04 3.68 3.57 5pahA1 PRO 409 HD3 -0.10 0.11 0.13 -0.04 3.65 3.74 5pahA1 PHE 410 H -0.45 0.40 -0.71 -0.55 8.34 7.03 5pahA1 PHE 410 HA -0.00 0.07 0.33 -0.75 4.62 4.26 5pahA1 PHE 410 HB2 0.02 -0.13 0.12 -0.04 3.15 3.12 5pahA1 PHE 410 HB3 0.03 0.11 0.01 -0.04 3.06 3.17 5pahA1 PHE 410 HD2 0.02 0.02 -0.47 -0.04 7.28 6.80 5pahA1 PHE 410 HE2 -0.05 0.03 -0.16 -0.04 7.38 7.16 5pahA1 PHE 410 HZ -0.02 0.03 -0.13 -0.04 7.32 7.16 5pahA1 SER 411 H 0.28 0.32 0.19 -0.55 8.46 8.71 5pahA1 SER 411 HA 0.08 0.23 0.88 -0.75 4.49 4.93 5pahA1 SER 411 HB2 0.06 0.03 -0.06 -0.04 3.95 3.95 5pahA1 SER 411 HB3 0.06 -0.11 -0.02 -0.04 3.93 3.82 5pahA1 VAL 412 H 0.05 0.24 0.19 -0.55 8.24 8.17 5pahA1 VAL 412 HA 0.05 0.34 1.20 -0.75 4.13 4.97 5pahA1 VAL 412 HB -0.02 -0.04 -0.01 -0.04 2.12 2.02 5pahA1 VAL 412 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.74 5pahA1 VAL 412 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 5pahA1 ARG 413 H 0.02 0.46 0.32 -0.55 8.46 8.70 5pahA1 ARG 413 HA 0.02 0.13 0.75 -0.75 4.34 4.48 5pahA1 ARG 413 HB2 0.01 -0.05 0.02 -0.04 1.90 1.83 5pahA1 ARG 413 HB3 0.01 0.05 -0.00 -0.04 1.80 1.82 5pahA1 ARG 413 HG2 0.01 0.05 0.07 -0.04 1.67 1.77 5pahA1 ARG 413 HG3 0.02 0.00 -0.45 -0.04 1.67 1.20 5pahA1 ARG 413 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 5pahA1 ARG 413 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 5pahA1 TYR 414 H 0.08 0.16 0.17 -0.55 8.29 8.15 5pahA1 TYR 414 HA -0.14 0.22 0.99 -0.75 4.56 4.86 5pahA1 TYR 414 HB2 -0.22 0.07 0.03 -0.04 3.06 2.90 5pahA1 TYR 414 HB3 -0.13 -0.04 0.11 -0.04 2.98 2.88 5pahA1 TYR 414 HD2 -0.25 -0.02 -0.19 -0.04 7.15 6.65 5pahA1 TYR 414 HE2 -0.10 -0.00 -0.27 -0.04 6.85 6.43 5pahA1 ASP 415 H -0.54 0.69 0.23 -0.55 8.40 8.22 5pahA1 ASP 415 HA -0.17 0.21 0.90 -0.75 4.63 4.82 5pahA1 ASP 415 HB2 -0.08 0.07 0.00 -0.04 2.71 2.66 5pahA1 ASP 415 HB3 -0.16 0.04 0.19 -0.04 2.70 2.73 5pahA1 PRO 416 HA -0.39 0.12 0.44 -0.51 4.44 4.10 5pahA1 PRO 416 HB2 -0.23 0.07 0.03 -0.04 2.28 2.12 5pahA1 PRO 416 HB3 -0.06 0.10 0.06 -0.04 2.02 2.07 5pahA1 PRO 416 HG2 -0.43 -0.02 0.06 -0.04 2.03 1.60 5pahA1 PRO 416 HG3 -0.15 0.07 0.05 -0.04 2.03 1.96 5pahA1 PRO 416 HD2 -0.12 0.07 0.23 -0.04 3.68 3.82 5pahA1 PRO 416 HD3 -0.16 0.25 -0.05 -0.04 3.65 3.66 5pahA1 TYR 417 H -0.06 0.05 -0.29 -0.55 8.29 7.44 5pahA1 TYR 417 HA -0.05 0.14 0.35 -0.75 4.56 4.24 5pahA1 TYR 417 HB2 -0.07 -0.05 0.05 -0.04 3.06 2.94 5pahA1 TYR 417 HB3 -0.05 0.03 0.01 -0.04 2.98 2.93 5pahA1 TYR 417 HD2 -0.05 -0.00 0.03 -0.04 7.15 7.08 5pahA1 TYR 417 HE2 -0.03 0.01 0.00 -0.04 6.85 6.79 5pahA1 THR 418 H -0.04 0.11 -0.14 -0.55 8.28 7.67 5pahA1 THR 418 HA 0.01 0.27 0.97 -0.75 4.39 4.89 5pahA1 THR 418 HB -0.01 0.00 0.09 -0.04 4.32 4.36 5pahA1 THR 418 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 5pahA1 GLN 419 H -0.19 0.25 -0.12 -0.55 8.47 7.87 5pahA1 GLN 419 HA -0.14 0.07 0.30 -0.75 4.36 3.83 5pahA1 GLN 419 HB2 0.05 0.12 -0.02 -0.04 2.15 2.25 5pahA1 GLN 419 HB3 0.16 -0.12 0.21 -0.04 2.02 2.23 5pahA1 GLN 419 HG2 0.08 0.08 0.01 -0.04 2.40 2.53 5pahA1 GLN 419 HG3 0.01 0.03 -0.34 -0.04 2.39 2.04 5pahA1 GLN 419 HE21 0.09 -0.03 -0.01 -0.04 6.97 6.98 5pahA1 GLN 419 HE22 0.08 0.09 0.01 -0.04 7.69 7.83 5pahA1 ARG 420 H -0.21 0.22 0.07 -0.55 8.46 7.98 5pahA1 ARG 420 HA 0.19 0.20 1.06 -0.75 4.34 5.04 5pahA1 ARG 420 HB2 -0.02 -0.13 -0.06 -0.04 1.90 1.64 5pahA1 ARG 420 HB3 0.03 0.15 0.05 -0.04 1.80 1.98 5pahA1 ARG 420 HG2 0.04 -0.03 0.03 -0.04 1.67 1.68 5pahA1 ARG 420 HG3 0.01 0.09 -0.23 -0.04 1.67 1.50 5pahA1 ARG 420 HD2 0.01 0.05 -0.01 -0.04 3.22 3.22 5pahA1 ARG 420 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 5pahA1 ILE 421 H 0.14 0.67 0.30 -0.55 8.25 8.81 5pahA1 ILE 421 HA 0.06 0.18 0.89 -0.75 4.18 4.56 5pahA1 ILE 421 HB 0.14 -0.03 0.14 -0.04 1.89 2.09 5pahA1 ILE 421 HG12 0.01 -0.07 -0.18 -0.04 1.49 1.21 5pahA1 ILE 421 HG13 0.05 0.11 -0.07 -0.04 1.21 1.26 5pahA1 ILE 421 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.69 5pahA1 ILE 421 HD13 -0.31 -0.01 -0.20 -0.04 0.88 0.32 5pahA1 GLU 422 H 0.01 0.70 0.35 -0.55 8.60 9.12 5pahA1 GLU 422 HA -0.00 0.11 0.80 -0.75 4.29 4.44 5pahA1 GLU 422 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 5pahA1 GLU 422 HB3 -0.01 0.01 -0.07 -0.04 1.99 1.88 5pahA1 GLU 422 HG2 -0.03 0.02 -0.21 -0.04 2.34 2.07 5pahA1 GLU 422 HG3 -0.02 -0.03 -0.10 -0.04 2.34 2.15 5pahA1 VAL 423 H -0.02 0.16 0.12 -0.55 8.24 7.95 5pahA1 VAL 423 HA -0.01 0.35 0.91 -0.75 4.13 4.63 5pahA1 VAL 423 HB -0.09 -0.06 0.17 -0.04 2.12 2.09 5pahA1 VAL 423 HG13 -0.32 -0.00 -0.09 -0.04 0.97 0.52 5pahA1 VAL 423 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.75 5pahA1 LEU 424 H 0.06 0.77 0.14 -0.55 8.37 8.79 5pahA1 LEU 424 HA 0.02 0.14 0.50 -0.75 4.35 4.26 5pahA1 LEU 424 HB2 0.05 -0.02 0.02 -0.04 1.64 1.66 5pahA1 LEU 424 HB3 0.03 -0.00 0.01 -0.04 1.64 1.64 5pahA1 LEU 424 HG 0.03 0.10 -0.29 -0.04 1.64 1.44 5pahA1 LEU 424 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 5pahA1 LEU 424 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66