============================================================================= 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 -19.495 24.820 20.766 -99.200 -91.000 TRP6 4 1.020 -17.626 23.657 19.864 -99.200 -91.000 PHE 5 1.000 -16.500 30.938 21.969 -99.200 -91.000 PHE 15 1.000 -12.430 22.328 16.372 -99.200 -91.000 TYR 22 0.840 -17.930 12.807 0.608 -99.200 -91.000 HIS 30 0.900 -3.887 13.338 -4.488 -99.200 -91.000 PHE 33 1.000 -9.505 9.384 -9.153 -99.200 -91.000 TYR 38 0.840 -1.408 8.974 -1.839 -99.200 -91.000 PHE 45 1.000 -0.620 8.048 7.356 -99.200 -91.000 TYR 50 0.840 -14.308 9.897 12.717 -99.200 -91.000 TYR 52 0.840 -4.858 12.732 19.217 -99.200 -91.000 HIS 54 0.900 -6.073 17.611 24.890 -99.200 -91.000 TYR 63 0.840 5.198 8.120 7.854 -99.200 -91.000 TRP 71 1.040 11.533 13.025 5.254 -99.200 -91.000 TRP6 71 1.020 10.372 14.856 6.218 -99.200 -91.000 PHE 75 1.000 15.787 16.958 5.845 -99.200 -91.000 TYR 82 0.840 14.516 24.883 4.624 -99.200 -91.000 HIS 85 0.900 16.549 31.675 -0.849 -99.200 -91.000 TYR 88 0.840 18.591 34.098 14.597 -99.200 -91.000 TYR 90 0.840 12.874 26.523 8.526 -99.200 -91.000 HIS 92 0.900 17.825 29.230 18.086 -99.200 -91.000 PHE 94 1.000 15.980 21.854 9.159 -99.200 -91.000 TYR 100 0.840 17.733 17.575 21.647 -99.200 -91.000 PHE 103 1.000 11.976 18.102 11.372 -99.200 -91.000 HIS 104 0.900 19.386 11.342 7.833 -99.200 -91.000 PHE 117 1.000 12.319 20.687 19.473 -99.200 -91.000 PHE 124 1.000 1.137 26.724 18.651 -99.200 -91.000 PHE 138 1.000 -5.430 25.296 10.569 -99.200 -91.000 PHE 144 1.000 -8.875 26.134 23.324 -99.200 -91.000 PHE 147 1.000 -0.310 23.424 12.125 -99.200 -91.000 HIS 148 0.900 -7.097 20.659 14.826 -99.200 -91.000 TYR 152 0.840 -2.554 13.717 4.085 -99.200 -91.000 HIS 155 0.900 1.236 8.736 -6.257 -99.200 -91.000 TYR 161 0.840 1.016 19.254 -7.675 -99.200 -91.000 HIS 169 0.900 2.356 23.352 4.208 -99.200 -91.000 HIS 174 0.900 1.953 25.480 8.823 -99.200 -91.000 PHE 178 1.000 2.545 26.672 14.531 -99.200 -91.000 PHE 183 1.000 4.521 31.633 13.294 -99.200 -91.000 PHE 186 1.000 1.147 36.452 13.391 -99.200 -91.000 TYR 201 0.840 -15.849 41.193 10.991 -99.200 -91.000 TYR 209 0.840 -3.142 30.099 8.875 -99.200 -91.000 TRP 210 1.040 -2.845 32.636 1.096 -99.200 -91.000 TRP6 210 1.020 -3.139 30.328 0.677 -99.200 -91.000 PHE 211 1.000 -2.244 37.594 1.083 -99.200 -91.000 PHE 215 1.000 1.742 30.890 0.212 -99.200 -91.000 TYR 227 0.840 6.173 35.281 8.644 -99.200 -91.000 PHE 235 1.000 14.533 24.078 -5.343 -99.200 -91.000 TYR 240 0.840 7.529 34.614 -7.521 -99.200 -91.000 TYR 261 0.840 -6.129 33.359 -0.591 -99.200 -91.000 PHE 266 1.000 6.248 29.999 -7.934 -99.200 -91.000 TYR 270 0.840 5.331 36.311 -1.995 -99.200 -91.000 TYR 271 0.840 -0.372 42.231 2.175 -99.200 -91.000 PHE 276 1.000 8.055 35.654 13.198 -99.200 -91.000 PHE 286 1.000 -8.893 42.453 11.372 -99.200 -91.000 PHE 294 1.000 -17.780 36.152 22.865 -99.200 -91.000 TYR 298 0.840 -5.342 28.614 26.483 -99.200 -91.000 TYR 301 0.840 -0.872 29.631 35.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pahA1 THR 117 HA 0.07 -0.04 0.14 -0.75 4.39 3.81 1pahA1 THR 117 HB 0.06 -0.04 0.03 -0.04 4.32 4.32 1pahA1 THR 117 HG23 0.08 -0.01 -0.29 -0.04 1.22 0.96 1pahA1 VAL 118 H 0.12 0.14 0.10 -0.55 8.24 8.04 1pahA1 VAL 118 HA 0.15 0.26 0.86 -0.75 4.13 4.65 1pahA1 VAL 118 HB 0.22 -0.12 0.05 -0.04 2.12 2.23 1pahA1 VAL 118 HG13 0.43 -0.01 -0.14 -0.04 0.97 1.22 1pahA1 VAL 118 HG23 0.21 0.05 0.00 -0.04 0.95 1.16 1pahA1 PRO 119 HA 0.20 -0.01 0.54 -0.51 4.44 4.66 1pahA1 PRO 119 HB2 0.22 0.09 -0.05 -0.04 2.28 2.49 1pahA1 PRO 119 HB3 0.16 -0.05 0.07 -0.04 2.02 2.15 1pahA1 PRO 119 HG2 0.19 -0.00 -0.07 -0.04 2.03 2.11 1pahA1 PRO 119 HG3 0.13 0.01 -0.05 -0.04 2.03 2.08 1pahA1 PRO 119 HD2 0.18 0.30 0.15 -0.04 3.68 4.27 1pahA1 PRO 119 HD3 0.13 0.15 0.06 -0.04 3.65 3.95 1pahA1 TRP 120 H 0.36 0.04 0.14 -0.55 7.97 7.97 1pahA1 TRP 120 HA -0.02 0.08 0.40 -0.75 4.62 4.33 1pahA1 TRP 120 HB2 0.02 0.00 0.11 -0.04 3.23 3.32 1pahA1 TRP 120 HB3 0.07 -0.05 0.09 -0.04 3.23 3.30 1pahA1 TRP 120 HD1 -0.09 0.00 0.01 -0.04 7.22 7.10 1pahA1 TRP 120 HE1 -0.08 -0.05 -0.04 -0.04 10.20 9.99 1pahA1 TRP 120 HE3 0.16 -0.02 -0.26 -0.04 7.59 7.42 1pahA1 TRP 120 HZ2 -0.05 -0.07 -0.05 -0.04 7.44 7.23 1pahA1 TRP 120 HZ3 0.45 -0.03 -0.14 -0.04 7.13 7.37 1pahA1 TRP 120 HH2 -0.06 0.15 -0.06 -0.04 7.19 7.17 1pahA1 PHE 121 H -1.14 0.27 0.19 -0.55 8.34 7.10 1pahA1 PHE 121 HA -0.56 0.13 0.63 -0.75 4.62 4.06 1pahA1 PHE 121 HB2 -0.17 0.07 0.06 -0.04 3.15 3.08 1pahA1 PHE 121 HB3 -0.10 -0.05 -0.03 -0.04 3.06 2.84 1pahA1 PHE 121 HD2 -0.09 0.28 -0.19 -0.04 7.28 7.23 1pahA1 PHE 121 HE2 -0.10 0.00 -0.15 -0.04 7.38 7.09 1pahA1 PHE 121 HZ -0.70 -0.03 -0.16 -0.04 7.32 6.39 1pahA1 PRO 122 HA -0.57 -0.01 0.51 -0.51 4.44 3.86 1pahA1 PRO 122 HB2 -0.34 0.11 -0.13 -0.04 2.28 1.87 1pahA1 PRO 122 HB3 -0.26 0.02 -0.15 -0.04 2.02 1.59 1pahA1 PRO 122 HG2 0.13 0.09 -0.07 -0.04 2.03 2.14 1pahA1 PRO 122 HG3 -0.13 0.03 -0.09 -0.04 2.03 1.79 1pahA1 PRO 122 HD2 0.04 0.12 0.14 -0.04 3.68 3.94 1pahA1 PRO 122 HD3 -0.24 0.11 0.04 -0.04 3.65 3.52 1pahA1 ARG 123 H -0.07 0.01 0.23 -0.55 8.46 8.09 1pahA1 ARG 123 HA 0.17 0.25 0.91 -0.75 4.34 4.92 1pahA1 ARG 123 HB2 -0.07 -0.05 0.14 -0.04 1.90 1.88 1pahA1 ARG 123 HB3 0.00 0.01 0.11 -0.04 1.80 1.87 1pahA1 ARG 123 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 1pahA1 ARG 123 HG3 -0.21 0.11 -0.15 -0.04 1.67 1.38 1pahA1 ARG 123 HD2 -0.21 -0.04 0.02 -0.04 3.22 2.94 1pahA1 ARG 123 HD3 -0.14 -0.03 0.02 -0.04 3.22 3.03 1pahA1 THR 124 H 0.00 0.05 0.20 -0.55 8.28 7.98 1pahA1 THR 124 HA 0.24 0.40 1.02 -0.75 4.39 5.30 1pahA1 THR 124 HB 0.01 0.11 0.19 -0.04 4.32 4.59 1pahA1 THR 124 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1pahA1 ILE 125 H 0.05 0.56 0.26 -0.55 8.25 8.57 1pahA1 ILE 125 HA -0.99 0.10 0.32 -0.75 4.18 2.85 1pahA1 ILE 125 HB 0.12 0.12 0.15 -0.04 1.89 2.25 1pahA1 ILE 125 HG12 -0.57 -0.07 -0.06 -0.04 1.49 0.74 1pahA1 ILE 125 HG13 -0.30 -0.01 0.04 -0.04 1.21 0.90 1pahA1 ILE 125 HG23 -0.35 0.00 -0.02 -0.04 0.93 0.52 1pahA1 ILE 125 HD13 0.07 0.04 -0.02 -0.04 0.88 0.93 1pahA1 GLN 126 H -0.23 0.12 -0.17 -0.55 8.47 7.65 1pahA1 GLN 126 HA -0.30 0.12 0.47 -0.75 4.36 3.89 1pahA1 GLN 126 HB2 -0.07 0.06 0.08 -0.04 2.15 2.18 1pahA1 GLN 126 HB3 -0.08 -0.02 0.03 -0.04 2.02 1.91 1pahA1 GLN 126 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.19 1pahA1 GLN 126 HG3 0.01 0.02 0.09 -0.04 2.39 2.47 1pahA1 GLN 126 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1pahA1 GLN 126 HE22 0.00 0.05 0.01 -0.04 7.69 7.70 1pahA1 GLU 127 H -0.19 0.22 -0.29 -0.55 8.60 7.79 1pahA1 GLU 127 HA -0.02 0.07 0.39 -0.75 4.29 3.98 1pahA1 GLU 127 HB2 -0.09 0.11 0.21 -0.04 2.09 2.28 1pahA1 GLU 127 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 1pahA1 GLU 127 HG2 0.27 0.04 0.09 -0.04 2.34 2.70 1pahA1 GLU 127 HG3 0.06 0.01 0.06 -0.04 2.34 2.43 1pahA1 LEU 128 H -0.39 0.39 -0.66 -0.55 8.37 7.16 1pahA1 LEU 128 HA -0.98 0.03 0.39 -0.75 4.35 3.04 1pahA1 LEU 128 HB2 -0.32 0.13 0.03 -0.04 1.64 1.43 1pahA1 LEU 128 HB3 -0.34 -0.05 0.02 -0.04 1.64 1.24 1pahA1 LEU 128 HG -0.76 0.10 0.05 -0.04 1.64 0.99 1pahA1 LEU 128 HD13 -0.23 0.00 -0.02 -0.04 0.93 0.64 1pahA1 LEU 128 HD23 -0.54 -0.02 -0.12 -0.04 0.89 0.18 1pahA1 ASP 129 H -0.17 0.52 -0.38 -0.55 8.40 7.83 1pahA1 ASP 129 HA -0.05 0.09 0.41 -0.75 4.63 4.33 1pahA1 ASP 129 HB2 -0.08 0.12 0.16 -0.04 2.71 2.88 1pahA1 ASP 129 HB3 -0.07 -0.01 0.06 -0.04 2.70 2.64 1pahA1 ARG 130 H -0.08 0.45 -0.41 -0.55 8.46 7.86 1pahA1 ARG 130 HA -0.04 0.10 0.51 -0.75 4.34 4.16 1pahA1 ARG 130 HB2 0.01 0.03 -0.05 -0.04 1.90 1.85 1pahA1 ARG 130 HB3 -0.19 -0.04 0.07 -0.04 1.80 1.60 1pahA1 ARG 130 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 1pahA1 ARG 130 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1pahA1 ARG 130 HD2 -0.20 -0.01 0.00 -0.04 3.22 2.97 1pahA1 ARG 130 HD3 -0.09 -0.00 -0.05 -0.04 3.22 3.04 1pahA1 PHE 131 H 0.06 0.49 -0.27 -0.55 8.34 8.08 1pahA1 PHE 131 HA 0.07 0.02 0.36 -0.75 4.62 4.31 1pahA1 PHE 131 HB2 0.09 0.19 0.04 -0.04 3.15 3.43 1pahA1 PHE 131 HB3 -0.00 -0.10 -0.08 -0.04 3.06 2.84 1pahA1 PHE 131 HD2 0.04 -0.04 -0.10 -0.04 7.28 7.15 1pahA1 PHE 131 HE2 0.28 0.03 -0.02 -0.04 7.38 7.63 1pahA1 PHE 131 HZ 0.07 0.01 -0.01 -0.04 7.32 7.34 1pahA1 ALA 132 H 0.12 0.35 -0.31 -0.55 8.40 8.02 1pahA1 ALA 132 HA 0.14 -0.05 0.32 -0.75 4.34 3.99 1pahA1 ALA 132 HB3 -0.11 0.05 0.10 -0.04 1.41 1.41 1pahA1 ASN 133 H 0.07 0.36 -0.53 -0.55 8.53 7.88 1pahA1 ASN 133 HA 0.15 0.12 0.66 -0.75 4.76 4.93 1pahA1 ASN 133 HB2 0.01 0.08 0.04 -0.04 2.88 2.98 1pahA1 ASN 133 HB3 0.04 -0.06 0.16 -0.04 2.79 2.89 1pahA1 ASN 133 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.94 1pahA1 ASN 133 HD22 -0.04 0.05 0.08 -0.04 7.74 7.78 1pahA1 GLN 134 H 0.10 0.56 -0.38 -0.55 8.47 8.21 1pahA1 GLN 134 HA 0.05 0.19 0.87 -0.75 4.36 4.72 1pahA1 GLN 134 HB2 0.03 -0.13 0.25 -0.04 2.15 2.26 1pahA1 GLN 134 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 1pahA1 GLN 134 HG2 0.08 -0.02 -0.23 -0.04 2.40 2.19 1pahA1 GLN 134 HG3 0.12 0.04 0.08 -0.04 2.39 2.58 1pahA1 GLN 134 HE21 0.22 0.01 -0.06 -0.04 6.97 7.10 1pahA1 GLN 134 HE22 0.06 -0.09 -0.01 -0.04 7.69 7.62 1pahA1 ILE 135 H 0.07 0.20 -0.13 -0.55 8.25 7.85 1pahA1 ILE 135 HA 0.03 0.23 0.92 -0.75 4.18 4.60 1pahA1 ILE 135 HB 0.06 -0.06 -0.22 -0.04 1.89 1.63 1pahA1 ILE 135 HG12 0.13 0.19 -0.05 -0.04 1.49 1.72 1pahA1 ILE 135 HG13 0.05 -0.04 -0.32 -0.04 1.21 0.85 1pahA1 ILE 135 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.76 1pahA1 ILE 135 HD13 0.05 -0.07 -0.15 -0.04 0.88 0.66 1pahA1 LEU 136 H 0.03 0.48 0.19 -0.55 8.37 8.53 1pahA1 LEU 136 HA 0.05 0.08 0.54 -0.75 4.35 4.27 1pahA1 LEU 136 HB2 0.05 0.07 0.09 -0.04 1.64 1.82 1pahA1 LEU 136 HB3 0.05 -0.14 0.19 -0.04 1.64 1.69 1pahA1 LEU 136 HG 0.10 -0.16 -0.20 -0.04 1.64 1.34 1pahA1 LEU 136 HD13 0.14 0.01 0.03 -0.04 0.93 1.07 1pahA1 LEU 136 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1pahA1 SER 137 H -0.07 0.20 0.15 -0.55 8.46 8.19 1pahA1 SER 137 HA -0.19 0.12 0.43 -0.75 4.49 4.10 1pahA1 SER 137 HB2 -0.58 -0.02 0.07 -0.04 3.95 3.38 1pahA1 SER 137 HB3 -0.53 -0.01 0.09 -0.04 3.93 3.45 1pahA1 TYR 138 H -0.03 0.08 -0.36 -0.55 8.29 7.43 1pahA1 TYR 138 HA 0.01 0.17 0.90 -0.75 4.56 4.88 1pahA1 TYR 138 HB2 0.02 -0.02 0.12 -0.04 3.06 3.14 1pahA1 TYR 138 HB3 0.02 0.05 0.02 -0.04 2.98 3.02 1pahA1 TYR 138 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 1pahA1 TYR 138 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1pahA1 GLY 139 H -0.01 0.22 -0.03 -0.55 8.43 8.07 1pahA1 GLY 139 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 1pahA1 GLY 139 HA3 -0.01 0.03 0.29 -0.51 4.01 3.82 1pahA1 ALA 140 H 0.06 0.21 0.16 -0.55 8.40 8.29 1pahA1 ALA 140 HA 0.09 0.14 0.45 -0.75 4.34 4.26 1pahA1 ALA 140 HB3 0.16 0.03 0.08 -0.04 1.41 1.64 1pahA1 GLU 141 H -0.04 0.04 -0.41 -0.55 8.60 7.64 1pahA1 GLU 141 HA -0.59 0.06 0.38 -0.75 4.29 3.38 1pahA1 GLU 141 HB2 -0.27 -0.01 -0.00 -0.04 2.09 1.77 1pahA1 GLU 141 HB3 -0.23 -0.03 0.01 -0.04 1.99 1.69 1pahA1 GLU 141 HG2 -0.01 0.11 -0.51 -0.04 2.34 1.88 1pahA1 GLU 141 HG3 -0.08 0.01 -0.08 -0.04 2.34 2.15 1pahA1 LEU 142 H 0.07 0.48 -0.61 -0.55 8.37 7.76 1pahA1 LEU 142 HA 0.27 0.15 0.61 -0.75 4.35 4.63 1pahA1 LEU 142 HB2 0.12 0.15 -0.08 -0.04 1.64 1.78 1pahA1 LEU 142 HB3 0.17 -0.03 0.07 -0.04 1.64 1.81 1pahA1 LEU 142 HG 0.07 -0.10 -0.07 -0.04 1.64 1.50 1pahA1 LEU 142 HD13 0.17 -0.00 0.01 -0.04 0.93 1.07 1pahA1 LEU 142 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1pahA1 ASP 143 H 0.06 0.32 -0.37 -0.55 8.40 7.86 1pahA1 ASP 143 HA -0.18 0.09 0.60 -0.75 4.63 4.39 1pahA1 ASP 143 HB2 0.05 0.36 0.25 -0.04 2.71 3.32 1pahA1 ASP 143 HB3 -0.06 -0.19 0.02 -0.04 2.70 2.43 1pahA1 ALA 144 H -0.51 0.18 0.17 -0.55 8.40 7.70 1pahA1 ALA 144 HA -2.03 0.09 0.28 -0.75 4.34 1.92 1pahA1 ALA 144 HB3 -0.32 0.01 0.09 -0.04 1.41 1.15 1pahA1 ASP 145 H -0.17 -0.03 -0.49 -0.55 8.40 7.16 1pahA1 ASP 145 HA -0.05 0.13 0.48 -0.75 4.63 4.44 1pahA1 ASP 145 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1pahA1 ASP 145 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.60 1pahA1 HIS 146 H 0.04 0.57 -0.20 -0.55 8.41 8.28 1pahA1 HIS 146 HA 0.07 0.09 0.45 -0.75 4.63 4.49 1pahA1 HIS 146 HB2 0.06 0.25 0.17 -0.04 3.26 3.70 1pahA1 HIS 146 HB3 0.13 0.04 0.08 -0.04 3.20 3.41 1pahA1 HIS 146 HD2 0.09 0.04 -0.32 -0.04 6.97 6.73 1pahA1 HIS 146 HE1 0.08 -0.05 0.01 -0.04 7.75 7.76 1pahA1 PRO 147 HA -0.04 0.15 0.43 -0.51 4.44 4.48 1pahA1 PRO 147 HB2 -0.04 -0.10 0.05 -0.04 2.28 2.15 1pahA1 PRO 147 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1pahA1 PRO 147 HG2 0.09 0.07 0.09 -0.04 2.03 2.24 1pahA1 PRO 147 HG3 0.12 0.12 0.10 -0.04 2.03 2.32 1pahA1 PRO 147 HD2 -0.95 0.00 0.22 -0.04 3.68 2.91 1pahA1 PRO 147 HD3 -0.11 0.25 0.26 -0.04 3.65 4.01 1pahA1 GLY 148 H 0.73 0.11 -0.38 -0.55 8.43 8.34 1pahA1 GLY 148 HA2 -0.76 0.17 0.85 -0.51 4.01 3.76 1pahA1 GLY 148 HA3 -0.43 -0.04 0.31 -0.51 4.01 3.34 1pahA1 PHE 149 H 0.23 0.57 -0.32 -0.55 8.34 8.27 1pahA1 PHE 149 HA 0.02 0.20 0.34 -0.75 4.62 4.43 1pahA1 PHE 149 HB2 0.08 0.13 0.02 -0.04 3.15 3.34 1pahA1 PHE 149 HB3 0.02 0.02 0.05 -0.04 3.06 3.11 1pahA1 PHE 149 HD2 0.02 0.09 -0.17 -0.04 7.28 7.18 1pahA1 PHE 149 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 1pahA1 PHE 149 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.22 1pahA1 LYS 150 H 0.05 0.16 -0.17 -0.55 8.42 7.91 1pahA1 LYS 150 HA -0.28 0.17 0.54 -0.75 4.32 3.99 1pahA1 LYS 150 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 1pahA1 LYS 150 HB3 -0.04 -0.01 0.16 -0.04 1.79 1.86 1pahA1 LYS 150 HG2 0.02 -0.00 0.02 -0.04 1.46 1.45 1pahA1 LYS 150 HG3 0.09 -0.00 -0.08 -0.04 1.46 1.42 1pahA1 LYS 150 HD2 0.16 0.08 0.00 -0.04 1.69 1.89 1pahA1 LYS 150 HD3 0.05 -0.02 0.00 -0.04 1.68 1.68 1pahA1 LYS 150 HE2 0.12 0.02 0.00 -0.04 2.99 3.09 1pahA1 LYS 150 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1pahA1 ASP 151 H -0.02 0.39 -0.77 -0.55 8.40 7.45 1pahA1 ASP 151 HA 0.04 0.22 0.89 -0.75 4.63 5.02 1pahA1 ASP 151 HB2 0.09 0.06 0.02 -0.04 2.71 2.84 1pahA1 ASP 151 HB3 0.16 0.09 0.23 -0.04 2.70 3.14 1pahA1 PRO 152 HA -0.01 0.12 0.37 -0.51 4.44 4.41 1pahA1 PRO 152 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 1pahA1 PRO 152 HB3 -0.02 0.10 0.09 -0.04 2.02 2.14 1pahA1 PRO 152 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 1pahA1 PRO 152 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1pahA1 PRO 152 HD2 0.03 0.06 0.32 -0.04 3.68 4.05 1pahA1 PRO 152 HD3 -0.02 0.37 0.13 -0.04 3.65 4.08 1pahA1 VAL 153 H 0.07 0.14 -0.15 -0.55 8.24 7.75 1pahA1 VAL 153 HA 0.03 0.12 0.49 -0.75 4.13 4.03 1pahA1 VAL 153 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 1pahA1 VAL 153 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1pahA1 VAL 153 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1pahA1 TYR 154 H 0.24 0.13 -0.19 -0.55 8.29 7.92 1pahA1 TYR 154 HA 0.11 0.01 0.42 -0.75 4.56 4.35 1pahA1 TYR 154 HB2 0.26 -0.09 0.15 -0.04 3.06 3.34 1pahA1 TYR 154 HB3 0.12 0.33 0.21 -0.04 2.98 3.60 1pahA1 TYR 154 HD2 0.11 0.07 -0.05 -0.04 7.15 7.24 1pahA1 TYR 154 HE2 0.07 0.10 -0.13 -0.04 6.85 6.85 1pahA1 ARG 155 H 0.13 0.63 -0.03 -0.55 8.46 8.64 1pahA1 ARG 155 HA -0.03 -0.00 0.36 -0.75 4.34 3.91 1pahA1 ARG 155 HB2 0.02 0.14 0.10 -0.04 1.90 2.11 1pahA1 ARG 155 HB3 -0.02 0.03 0.00 -0.04 1.80 1.78 1pahA1 ARG 155 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 1pahA1 ARG 155 HG3 -0.01 -0.10 0.00 -0.04 1.67 1.52 1pahA1 ARG 155 HD2 0.04 -0.06 -0.07 -0.04 3.22 3.09 1pahA1 ARG 155 HD3 0.05 0.05 0.03 -0.04 3.22 3.32 1pahA1 ALA 156 H -0.01 0.49 -0.26 -0.55 8.40 8.07 1pahA1 ALA 156 HA -0.04 0.03 0.44 -0.75 4.34 4.01 1pahA1 ALA 156 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 1pahA1 ARG 157 H -0.05 0.58 -0.10 -0.55 8.46 8.34 1pahA1 ARG 157 HA -0.12 0.01 0.51 -0.75 4.34 3.99 1pahA1 ARG 157 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 1pahA1 ARG 157 HB3 -0.11 0.10 0.25 -0.04 1.80 1.99 1pahA1 ARG 157 HG2 0.14 -0.07 0.04 -0.04 1.67 1.74 1pahA1 ARG 157 HG3 0.16 -0.03 -0.05 -0.04 1.67 1.72 1pahA1 ARG 157 HD2 -0.24 0.00 0.10 -0.04 3.22 3.04 1pahA1 ARG 157 HD3 -0.05 0.01 0.06 -0.04 3.22 3.20 1pahA1 ARG 158 H -0.21 0.72 -0.08 -0.55 8.46 8.35 1pahA1 ARG 158 HA 0.02 -0.03 0.44 -0.75 4.34 4.00 1pahA1 ARG 158 HB2 -0.19 0.17 0.16 -0.04 1.90 2.01 1pahA1 ARG 158 HB3 -0.22 -0.06 0.03 -0.04 1.80 1.51 1pahA1 ARG 158 HG2 -0.85 0.12 0.05 -0.04 1.67 0.95 1pahA1 ARG 158 HG3 -0.44 -0.06 -0.04 -0.04 1.67 1.09 1pahA1 ARG 158 HD2 -0.28 -0.05 0.03 -0.04 3.22 2.88 1pahA1 ARG 158 HD3 -0.40 0.04 -0.02 -0.04 3.22 2.79 1pahA1 LYS 159 H -0.08 0.51 -0.17 -0.55 8.42 8.12 1pahA1 LYS 159 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 1pahA1 LYS 159 HB2 -0.05 0.14 0.20 -0.04 1.87 2.11 1pahA1 LYS 159 HB3 -0.06 0.07 0.03 -0.04 1.79 1.80 1pahA1 LYS 159 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 1pahA1 LYS 159 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.39 1pahA1 LYS 159 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 1pahA1 LYS 159 HD3 -0.06 -0.03 0.06 -0.04 1.68 1.61 1pahA1 LYS 159 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 1pahA1 LYS 159 HE3 -0.06 0.01 0.00 -0.04 2.99 2.90 1pahA1 GLN 160 H -0.10 0.46 -0.28 -0.55 8.47 8.01 1pahA1 GLN 160 HA -0.10 0.02 0.46 -0.75 4.36 3.99 1pahA1 GLN 160 HB2 -0.16 0.04 0.16 -0.04 2.15 2.15 1pahA1 GLN 160 HB3 -0.34 0.15 0.22 -0.04 2.02 2.02 1pahA1 GLN 160 HG2 -0.39 -0.01 -0.15 -0.04 2.40 1.81 1pahA1 GLN 160 HG3 -0.17 -0.02 0.06 -0.04 2.39 2.21 1pahA1 GLN 160 HE21 -0.15 -0.02 0.01 -0.04 6.97 6.77 1pahA1 GLN 160 HE22 -0.15 0.01 0.00 -0.04 7.69 7.52 1pahA1 PHE 161 H -0.01 0.49 -0.09 -0.55 8.34 8.17 1pahA1 PHE 161 HA 0.03 0.04 0.45 -0.75 4.62 4.39 1pahA1 PHE 161 HB2 0.08 0.13 0.20 -0.04 3.15 3.52 1pahA1 PHE 161 HB3 0.18 -0.07 0.01 -0.04 3.06 3.13 1pahA1 PHE 161 HD2 0.05 0.03 -0.03 -0.04 7.28 7.28 1pahA1 PHE 161 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.27 1pahA1 PHE 161 HZ -0.25 -0.03 -0.05 -0.04 7.32 6.94 1pahA1 ALA 162 H 0.11 0.53 -0.15 -0.55 8.40 8.35 1pahA1 ALA 162 HA 0.15 0.00 0.43 -0.75 4.34 4.17 1pahA1 ALA 162 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1pahA1 ASP 163 H 0.03 0.54 -0.19 -0.55 8.40 8.24 1pahA1 ASP 163 HA 0.08 0.01 0.41 -0.75 4.63 4.38 1pahA1 ASP 163 HB2 -0.00 0.14 0.17 -0.04 2.71 2.98 1pahA1 ASP 163 HB3 0.03 -0.04 0.00 -0.04 2.70 2.65 1pahA1 ILE 164 H 0.08 0.40 -0.22 -0.55 8.25 7.96 1pahA1 ILE 164 HA 0.09 0.03 0.39 -0.75 4.18 3.94 1pahA1 ILE 164 HB 0.15 0.10 0.14 -0.04 1.89 2.24 1pahA1 ILE 164 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1pahA1 ILE 164 HG13 -0.01 0.09 0.07 -0.04 1.21 1.31 1pahA1 ILE 164 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.84 1pahA1 ILE 164 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 1pahA1 ALA 165 H 0.17 0.44 -0.22 -0.55 8.40 8.24 1pahA1 ALA 165 HA 0.14 0.07 0.32 -0.75 4.34 4.11 1pahA1 ALA 165 HB3 0.16 -0.02 -0.23 -0.04 1.41 1.28 1pahA1 TYR 166 H 0.26 0.56 -0.13 -0.55 8.29 8.42 1pahA1 TYR 166 HA 0.08 -0.01 0.42 -0.75 4.56 4.30 1pahA1 TYR 166 HB2 0.05 0.05 0.14 -0.04 3.06 3.25 1pahA1 TYR 166 HB3 0.04 0.05 0.11 -0.04 2.98 3.15 1pahA1 TYR 166 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.08 1pahA1 TYR 166 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 1pahA1 ASN 167 H 0.17 0.42 -0.24 -0.55 8.53 8.32 1pahA1 ASN 167 HA -0.04 0.08 0.63 -0.75 4.76 4.68 1pahA1 ASN 167 HB2 0.09 0.09 0.07 -0.04 2.88 3.08 1pahA1 ASN 167 HB3 0.03 -0.08 0.11 -0.04 2.79 2.81 1pahA1 ASN 167 HD21 0.10 -0.11 -0.01 -0.04 7.03 6.98 1pahA1 ASN 167 HD22 0.09 0.06 -0.02 -0.04 7.74 7.83 1pahA1 TYR 168 H 0.18 0.28 -0.50 -0.55 8.29 7.70 1pahA1 TYR 168 HA 0.00 -0.03 0.50 -0.75 4.56 4.28 1pahA1 TYR 168 HB2 0.04 0.07 0.15 -0.04 3.06 3.27 1pahA1 TYR 168 HB3 0.03 0.14 0.14 -0.04 2.98 3.25 1pahA1 TYR 168 HD2 0.01 -0.00 -0.12 -0.04 7.15 7.00 1pahA1 TYR 168 HE2 -0.01 0.01 -0.34 -0.04 6.85 6.46 1pahA1 ARG 169 H -0.80 0.19 0.23 -0.55 8.46 7.52 1pahA1 ARG 169 HA -0.23 0.12 0.86 -0.75 4.34 4.34 1pahA1 ARG 169 HB2 -0.22 0.04 0.07 -0.04 1.90 1.75 1pahA1 ARG 169 HB3 -0.23 0.05 -0.05 -0.04 1.80 1.53 1pahA1 ARG 169 HG2 -0.11 -0.05 0.01 -0.04 1.67 1.48 1pahA1 ARG 169 HG3 -0.11 -0.06 0.10 -0.04 1.67 1.55 1pahA1 ARG 169 HD2 -0.12 0.11 -0.17 -0.04 3.22 3.01 1pahA1 ARG 169 HD3 -0.09 -0.08 -0.03 -0.04 3.22 2.97 1pahA1 HIS 170 H -0.07 0.11 0.14 -0.55 8.41 8.05 1pahA1 HIS 170 HA -0.09 0.07 0.33 -0.75 4.63 4.18 1pahA1 HIS 170 HB2 -0.09 0.05 0.10 -0.04 3.26 3.29 1pahA1 HIS 170 HB3 -0.11 -0.05 0.16 -0.04 3.20 3.16 1pahA1 HIS 170 HD2 -0.06 -0.05 -0.20 -0.04 6.97 6.62 1pahA1 HIS 170 HE1 -0.01 0.08 -0.06 -0.04 7.75 7.71 1pahA1 GLY 171 H -0.64 0.16 0.14 -0.55 8.43 7.55 1pahA1 GLY 171 HA2 -0.42 -0.01 0.34 -0.51 4.01 3.41 1pahA1 GLY 171 HA3 -0.32 0.11 0.64 -0.51 4.01 3.93 1pahA1 GLN 172 H -0.32 0.39 -0.21 -0.55 8.47 7.78 1pahA1 GLN 172 HA -0.07 0.12 0.74 -0.75 4.36 4.39 1pahA1 GLN 172 HB2 -0.32 0.02 0.08 -0.04 2.15 1.88 1pahA1 GLN 172 HB3 -0.04 0.04 0.09 -0.04 2.02 2.06 1pahA1 GLN 172 HG2 -0.11 -0.05 -0.01 -0.04 2.40 2.19 1pahA1 GLN 172 HG3 -0.23 0.06 -0.11 -0.04 2.39 2.06 1pahA1 GLN 172 HE21 -0.10 0.04 0.04 -0.04 6.97 6.91 1pahA1 GLN 172 HE22 -0.10 -0.04 0.00 -0.04 7.69 7.51 1pahA1 PRO 173 HA 0.07 0.05 0.49 -0.51 4.44 4.54 1pahA1 PRO 173 HB2 0.04 0.03 -0.05 -0.04 2.28 2.26 1pahA1 PRO 173 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1pahA1 PRO 173 HG2 0.04 -0.00 0.01 -0.04 2.03 2.04 1pahA1 PRO 173 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 1pahA1 PRO 173 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1pahA1 PRO 173 HD3 -0.00 0.16 0.19 -0.04 3.65 3.96 1pahA1 ILE 174 H 0.06 0.04 0.13 -0.55 8.25 7.94 1pahA1 ILE 174 HA 0.07 0.19 0.52 -0.75 4.18 4.21 1pahA1 ILE 174 HB -0.02 -0.22 0.02 -0.04 1.89 1.62 1pahA1 ILE 174 HG12 -0.54 0.08 -0.02 -0.04 1.49 0.97 1pahA1 ILE 174 HG13 -0.05 0.01 0.06 -0.04 1.21 1.18 1pahA1 ILE 174 HG23 -0.12 0.04 -0.08 -0.04 0.93 0.73 1pahA1 ILE 174 HD13 -0.09 0.06 -0.24 -0.04 0.88 0.57 1pahA1 PRO 175 HA 0.04 -0.01 0.37 -0.51 4.44 4.33 1pahA1 PRO 175 HB2 0.04 -0.04 -0.04 -0.04 2.28 2.21 1pahA1 PRO 175 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1pahA1 PRO 175 HG2 0.10 0.04 0.06 -0.04 2.03 2.19 1pahA1 PRO 175 HG3 0.10 0.08 0.08 -0.04 2.03 2.25 1pahA1 PRO 175 HD2 0.06 0.03 0.15 -0.04 3.68 3.88 1pahA1 PRO 175 HD3 0.23 0.30 0.27 -0.04 3.65 4.41 1pahA1 ARG 176 H 0.01 0.11 0.18 -0.55 8.46 8.21 1pahA1 ARG 176 HA 0.01 0.04 0.70 -0.75 4.34 4.34 1pahA1 ARG 176 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.98 1pahA1 ARG 176 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 1pahA1 ARG 176 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1pahA1 ARG 176 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1pahA1 ARG 176 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1pahA1 ARG 176 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1pahA1 VAL 177 H -0.04 0.22 0.18 -0.55 8.24 8.05 1pahA1 VAL 177 HA -0.12 0.16 0.85 -0.75 4.13 4.27 1pahA1 VAL 177 HB -0.17 -0.00 0.01 -0.04 2.12 1.91 1pahA1 VAL 177 HG13 -0.41 -0.03 -0.30 -0.04 0.97 0.19 1pahA1 VAL 177 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.62 1pahA1 GLU 178 H -0.14 0.18 0.10 -0.55 8.60 8.19 1pahA1 GLU 178 HA -0.04 0.12 0.70 -0.75 4.29 4.32 1pahA1 GLU 178 HB2 -0.05 0.00 0.10 -0.04 2.09 2.10 1pahA1 GLU 178 HB3 -0.06 -0.04 0.12 -0.04 1.99 1.98 1pahA1 GLU 178 HG2 0.00 0.09 -0.03 -0.04 2.34 2.36 1pahA1 GLU 178 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1pahA1 TYR 179 H 0.12 0.21 0.16 -0.55 8.29 8.22 1pahA1 TYR 179 HA 0.07 0.05 0.60 -0.75 4.56 4.53 1pahA1 TYR 179 HB2 -0.03 0.03 0.12 -0.04 3.06 3.14 1pahA1 TYR 179 HB3 0.03 -0.04 0.01 -0.04 2.98 2.93 1pahA1 TYR 179 HD2 0.04 -0.03 0.05 -0.04 7.15 7.17 1pahA1 TYR 179 HE2 -0.04 0.02 0.02 -0.04 6.85 6.80 1pahA1 MET 180 H 0.18 0.07 0.18 -0.55 8.47 8.36 1pahA1 MET 180 HA 0.07 0.19 0.51 -0.75 4.52 4.53 1pahA1 MET 180 HB2 0.12 -0.11 0.14 -0.04 2.15 2.25 1pahA1 MET 180 HB3 0.07 -0.07 0.16 -0.04 2.03 2.15 1pahA1 MET 180 HG2 0.04 0.08 0.06 -0.04 2.63 2.76 1pahA1 MET 180 HG3 0.06 0.07 0.10 -0.04 2.56 2.75 1pahA1 MET 180 HE3 0.11 -0.03 0.02 -0.04 2.10 2.16 1pahA1 GLU 181 H 0.05 0.20 0.19 -0.55 8.60 8.50 1pahA1 GLU 181 HA 0.06 0.17 0.42 -0.75 4.29 4.19 1pahA1 GLU 181 HB2 0.04 -0.07 0.17 -0.04 2.09 2.19 1pahA1 GLU 181 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 1pahA1 GLU 181 HG2 0.04 -0.02 0.13 -0.04 2.34 2.45 1pahA1 GLU 181 HG3 0.03 0.05 0.07 -0.04 2.34 2.44 1pahA1 GLU 182 H 0.06 0.09 -0.08 -0.55 8.60 8.12 1pahA1 GLU 182 HA 0.05 0.12 0.37 -0.75 4.29 4.08 1pahA1 GLU 182 HB2 0.07 -0.07 0.06 -0.04 2.09 2.11 1pahA1 GLU 182 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1pahA1 GLU 182 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1pahA1 GLU 182 HG3 0.03 0.07 0.05 -0.04 2.34 2.45 1pahA1 GLU 183 H 0.12 0.04 -0.37 -0.55 8.60 7.84 1pahA1 GLU 183 HA 0.13 0.07 0.47 -0.75 4.29 4.21 1pahA1 GLU 183 HB2 0.22 0.13 0.12 -0.04 2.09 2.51 1pahA1 GLU 183 HB3 0.20 0.05 0.02 -0.04 1.99 2.21 1pahA1 GLU 183 HG2 0.25 0.07 0.04 -0.04 2.34 2.66 1pahA1 GLU 183 HG3 0.18 -0.11 0.04 -0.04 2.34 2.41 1pahA1 LYS 184 H 0.09 0.46 -0.17 -0.55 8.42 8.25 1pahA1 LYS 184 HA 0.06 0.02 0.37 -0.75 4.32 4.01 1pahA1 LYS 184 HB2 0.07 0.05 0.17 -0.04 1.87 2.12 1pahA1 LYS 184 HB3 0.07 0.04 -0.05 -0.04 1.79 1.81 1pahA1 LYS 184 HG2 0.00 0.10 -0.07 -0.04 1.46 1.45 1pahA1 LYS 184 HG3 -0.01 -0.11 -0.03 -0.04 1.46 1.27 1pahA1 LYS 184 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.67 1pahA1 LYS 184 HD3 0.08 0.04 -0.28 -0.04 1.68 1.48 1pahA1 LYS 184 HE2 0.05 -0.05 0.01 -0.04 2.99 2.95 1pahA1 LYS 184 HE3 0.03 0.18 0.05 -0.04 2.99 3.21 1pahA1 LYS 185 H 0.08 0.48 -0.18 -0.55 8.42 8.25 1pahA1 LYS 185 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1pahA1 LYS 185 HB2 0.05 0.11 0.20 -0.04 1.87 2.19 1pahA1 LYS 185 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 1pahA1 LYS 185 HG2 0.04 -0.00 0.03 -0.04 1.46 1.48 1pahA1 LYS 185 HG3 0.05 0.09 0.01 -0.04 1.46 1.56 1pahA1 LYS 185 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1pahA1 LYS 185 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 1pahA1 LYS 185 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1pahA1 LYS 185 HE3 0.03 -0.05 -0.10 -0.04 2.99 2.84 1pahA1 THR 186 H 0.08 0.39 -0.13 -0.55 8.28 8.07 1pahA1 THR 186 HA 0.04 0.02 0.41 -0.75 4.39 4.11 1pahA1 THR 186 HB 0.12 0.09 0.12 -0.04 4.32 4.61 1pahA1 THR 186 HG23 0.07 0.00 -0.13 -0.04 1.22 1.12 1pahA1 TRP 187 H 0.24 0.47 -0.17 -0.55 7.97 7.97 1pahA1 TRP 187 HA -0.02 -0.05 0.40 -0.75 4.62 4.20 1pahA1 TRP 187 HB2 -0.13 -0.09 0.08 -0.04 3.23 3.05 1pahA1 TRP 187 HB3 -0.10 0.15 0.15 -0.04 3.23 3.39 1pahA1 TRP 187 HD1 -0.16 0.18 -0.24 -0.04 7.22 6.96 1pahA1 TRP 187 HE1 -0.50 0.41 -0.03 -0.04 10.20 10.04 1pahA1 TRP 187 HE3 -0.11 -0.11 -0.03 -0.04 7.59 7.30 1pahA1 TRP 187 HZ2 -0.49 -0.01 -0.02 -0.04 7.44 6.89 1pahA1 TRP 187 HZ3 -0.10 -0.03 -0.11 -0.04 7.13 6.84 1pahA1 TRP 187 HH2 -0.42 0.01 -0.07 -0.04 7.19 6.66 1pahA1 GLY 188 H 0.17 0.64 -0.15 -0.55 8.43 8.55 1pahA1 GLY 188 HA2 -0.09 -0.02 0.49 -0.51 4.01 3.88 1pahA1 GLY 188 HA3 0.04 0.07 0.38 -0.51 4.01 3.98 1pahA1 THR 189 H -0.02 0.56 -0.11 -0.55 8.28 8.17 1pahA1 THR 189 HA -0.06 -0.00 0.44 -0.75 4.39 4.01 1pahA1 THR 189 HB -0.03 0.11 0.17 -0.04 4.32 4.53 1pahA1 THR 189 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.94 1pahA1 VAL 190 H -0.11 0.55 -0.04 -0.55 8.24 8.09 1pahA1 VAL 190 HA -0.13 -0.01 0.39 -0.75 4.13 3.63 1pahA1 VAL 190 HB -0.24 0.08 0.17 -0.04 2.12 2.09 1pahA1 VAL 190 HG13 -0.11 -0.03 -0.11 -0.04 0.97 0.68 1pahA1 VAL 190 HG23 -0.03 0.03 0.08 -0.04 0.95 0.98 1pahA1 PHE 191 H -0.36 0.74 -0.07 -0.55 8.34 8.10 1pahA1 PHE 191 HA -0.37 0.02 0.34 -0.75 4.62 3.86 1pahA1 PHE 191 HB2 -1.21 0.11 0.05 -0.04 3.15 2.05 1pahA1 PHE 191 HB3 -0.41 0.02 0.12 -0.04 3.06 2.75 1pahA1 PHE 191 HD2 -0.25 -0.00 -0.14 -0.04 7.28 6.84 1pahA1 PHE 191 HE2 0.31 -0.01 -0.13 -0.04 7.38 7.51 1pahA1 PHE 191 HZ 0.40 0.12 -0.20 -0.04 7.32 7.60 1pahA1 LYS 192 H -0.02 0.57 -0.08 -0.55 8.42 8.34 1pahA1 LYS 192 HA -0.08 -0.02 0.37 -0.75 4.32 3.84 1pahA1 LYS 192 HB2 -0.01 0.21 0.20 -0.04 1.87 2.24 1pahA1 LYS 192 HB3 -0.07 0.03 0.06 -0.04 1.79 1.77 1pahA1 LYS 192 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1pahA1 LYS 192 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.43 1pahA1 LYS 192 HD2 0.08 -0.04 0.04 -0.04 1.69 1.72 1pahA1 LYS 192 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1pahA1 LYS 192 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1pahA1 LYS 192 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1pahA1 THR 193 H -0.16 0.54 -0.16 -0.55 8.28 7.95 1pahA1 THR 193 HA -0.19 0.01 0.45 -0.75 4.39 3.91 1pahA1 THR 193 HB -0.24 0.07 0.12 -0.04 4.32 4.22 1pahA1 THR 193 HG23 -0.74 -0.03 -0.04 -0.04 1.22 0.37 1pahA1 LEU 194 H -0.22 0.58 -0.11 -0.55 8.37 8.07 1pahA1 LEU 194 HA -0.11 0.03 0.53 -0.75 4.35 4.05 1pahA1 LEU 194 HB2 -0.24 0.17 0.12 -0.04 1.64 1.66 1pahA1 LEU 194 HB3 -0.44 0.04 -0.06 -0.04 1.64 1.13 1pahA1 LEU 194 HG -0.03 -0.10 -0.08 -0.04 1.64 1.39 1pahA1 LEU 194 HD13 -0.02 0.06 -0.13 -0.04 0.93 0.79 1pahA1 LEU 194 HD23 -0.06 -0.01 -0.31 -0.04 0.89 0.47 1pahA1 LYS 195 H -0.44 0.59 -0.06 -0.55 8.42 7.95 1pahA1 LYS 195 HA -0.77 0.00 0.34 -0.75 4.32 3.14 1pahA1 LYS 195 HB2 -0.60 0.23 0.12 -0.04 1.87 1.58 1pahA1 LYS 195 HB3 -0.28 0.02 0.01 -0.04 1.79 1.50 1pahA1 LYS 195 HG2 -0.21 -0.06 0.02 -0.04 1.46 1.16 1pahA1 LYS 195 HG3 -0.38 0.00 0.02 -0.04 1.46 1.06 1pahA1 LYS 195 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.42 1pahA1 LYS 195 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1pahA1 LYS 195 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1pahA1 LYS 195 HE3 0.31 0.02 -0.04 -0.04 2.99 3.24 1pahA1 SER 196 H -0.24 0.31 -0.40 -0.55 8.46 7.58 1pahA1 SER 196 HA -0.13 0.01 0.38 -0.75 4.49 4.00 1pahA1 SER 196 HB2 -0.07 -0.04 0.03 -0.04 3.95 3.82 1pahA1 SER 196 HB3 -0.08 -0.02 0.10 -0.04 3.93 3.89 1pahA1 LEU 197 H -0.39 0.44 -0.30 -0.55 8.37 7.58 1pahA1 LEU 197 HA -0.23 0.08 0.51 -0.75 4.35 3.96 1pahA1 LEU 197 HB2 -0.54 0.20 0.07 -0.04 1.64 1.33 1pahA1 LEU 197 HB3 -0.64 -0.05 -0.00 -0.04 1.64 0.91 1pahA1 LEU 197 HG -0.29 0.03 0.03 -0.04 1.64 1.37 1pahA1 LEU 197 HD13 -0.84 -0.01 -0.00 -0.04 0.93 0.03 1pahA1 LEU 197 HD23 -0.58 -0.01 -0.05 -0.04 0.89 0.21 1pahA1 TYR 198 H -0.49 0.37 -0.16 -0.55 8.29 7.46 1pahA1 TYR 198 HA -0.26 -0.02 0.40 -0.75 4.56 3.93 1pahA1 TYR 198 HB2 -0.31 0.10 0.13 -0.04 3.06 2.94 1pahA1 TYR 198 HB3 -0.27 -0.03 -0.04 -0.04 2.98 2.60 1pahA1 TYR 198 HD2 -0.59 -0.07 -0.02 -0.04 7.15 6.43 1pahA1 TYR 198 HE2 -0.34 0.02 -0.03 -0.04 6.85 6.47 1pahA1 LYS 199 H -0.02 0.24 -0.08 -0.55 8.42 8.01 1pahA1 LYS 199 HA 0.01 0.03 0.33 -0.75 4.32 3.93 1pahA1 LYS 199 HB2 0.01 -0.01 0.04 -0.04 1.87 1.86 1pahA1 LYS 199 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 1pahA1 LYS 199 HG2 -0.02 -0.07 0.00 -0.04 1.46 1.33 1pahA1 LYS 199 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1pahA1 LYS 199 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.60 1pahA1 LYS 199 HD3 -0.06 0.14 0.06 -0.04 1.68 1.78 1pahA1 LYS 199 HE2 -0.03 0.05 0.06 -0.04 2.99 3.04 1pahA1 LYS 199 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.88 1pahA1 THR 200 H 0.04 0.15 -0.45 -0.55 8.28 7.47 1pahA1 THR 200 HA -0.02 0.18 0.90 -0.75 4.39 4.70 1pahA1 THR 200 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 1pahA1 THR 200 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 1pahA1 HIS 201 H 0.13 0.35 0.14 -0.55 8.41 8.49 1pahA1 HIS 201 HA -0.10 0.24 1.11 -0.75 4.63 5.13 1pahA1 HIS 201 HB2 -0.14 0.04 -0.00 -0.04 3.26 3.12 1pahA1 HIS 201 HB3 -0.15 -0.05 -0.00 -0.04 3.20 2.95 1pahA1 HIS 201 HD2 -0.17 0.34 0.03 -0.04 6.97 7.13 1pahA1 HIS 201 HE1 -0.12 -0.06 -0.04 -0.04 7.75 7.49 1pahA1 ALA 202 H -0.01 0.42 0.21 -0.55 8.40 8.47 1pahA1 ALA 202 HA -0.14 0.12 0.67 -0.75 4.34 4.24 1pahA1 ALA 202 HB3 -0.35 0.00 0.09 -0.04 1.41 1.11 1pahA1 CYS 203 H -0.02 0.46 0.24 -0.55 8.50 8.64 1pahA1 CYS 203 HA 0.03 0.12 0.35 -0.75 4.58 4.33 1pahA1 CYS 203 HB2 0.05 -0.12 0.02 -0.04 2.97 2.88 1pahA1 CYS 203 HB3 0.09 0.13 -0.15 -0.04 2.97 3.00 1pahA1 TYR 204 H 0.14 0.15 0.11 -0.55 8.29 8.15 1pahA1 TYR 204 HA 0.03 0.16 0.35 -0.75 4.56 4.34 1pahA1 TYR 204 HB2 -0.02 0.08 0.13 -0.04 3.06 3.20 1pahA1 TYR 204 HB3 -0.03 -0.09 0.14 -0.04 2.98 2.96 1pahA1 TYR 204 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.05 1pahA1 TYR 204 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1pahA1 GLU 205 H 0.13 0.07 -0.15 -0.55 8.60 8.09 1pahA1 GLU 205 HA -0.11 0.05 0.32 -0.75 4.29 3.80 1pahA1 GLU 205 HB2 0.17 -0.00 0.01 -0.04 2.09 2.22 1pahA1 GLU 205 HB3 0.07 0.09 -0.02 -0.04 1.99 2.10 1pahA1 GLU 205 HG2 0.25 -0.05 0.04 -0.04 2.34 2.54 1pahA1 GLU 205 HG3 0.14 0.03 0.04 -0.04 2.34 2.51 1pahA1 TYR 206 H 0.10 0.19 -0.46 -0.55 8.29 7.57 1pahA1 TYR 206 HA -0.12 0.05 0.32 -0.75 4.56 4.06 1pahA1 TYR 206 HB2 -0.14 -0.06 0.05 -0.04 3.06 2.87 1pahA1 TYR 206 HB3 -0.15 0.15 0.01 -0.04 2.98 2.95 1pahA1 TYR 206 HD2 -0.30 -0.01 -0.24 -0.04 7.15 6.55 1pahA1 TYR 206 HE2 -0.81 0.11 -0.02 -0.04 6.85 6.09 1pahA1 ASN 207 H 0.04 0.44 -0.13 -0.55 8.53 8.34 1pahA1 ASN 207 HA 0.06 0.01 0.36 -0.75 4.76 4.44 1pahA1 ASN 207 HB2 -0.06 0.05 0.07 -0.04 2.88 2.90 1pahA1 ASN 207 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 1pahA1 ASN 207 HD21 0.01 0.28 -0.09 -0.04 7.03 7.19 1pahA1 ASN 207 HD22 0.03 -0.09 -0.18 -0.04 7.74 7.45 1pahA1 HIS 208 H -0.19 0.54 -0.19 -0.55 8.41 8.02 1pahA1 HIS 208 HA -0.16 0.02 0.39 -0.75 4.63 4.13 1pahA1 HIS 208 HB2 -0.60 -0.06 0.04 -0.04 3.26 2.60 1pahA1 HIS 208 HB3 -0.38 0.05 0.08 -0.04 3.20 2.90 1pahA1 HIS 208 HD2 -0.07 0.06 -0.19 -0.04 6.97 6.72 1pahA1 HIS 208 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 1pahA1 ILE 209 H -0.06 0.39 -0.21 -0.55 8.25 7.82 1pahA1 ILE 209 HA -0.23 0.13 0.81 -0.75 4.18 4.14 1pahA1 ILE 209 HB 0.06 0.03 0.06 -0.04 1.89 1.99 1pahA1 ILE 209 HG12 0.12 0.04 -0.02 -0.04 1.49 1.59 1pahA1 ILE 209 HG13 0.02 -0.14 0.07 -0.04 1.21 1.12 1pahA1 ILE 209 HG23 -0.21 0.06 -0.04 -0.04 0.93 0.69 1pahA1 ILE 209 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 1pahA1 PHE 210 H -0.05 0.46 -0.08 -0.55 8.34 8.11 1pahA1 PHE 210 HA -0.36 -0.02 0.33 -0.75 4.62 3.81 1pahA1 PHE 210 HB2 -0.25 0.18 0.12 -0.04 3.15 3.16 1pahA1 PHE 210 HB3 -0.08 0.06 0.06 -0.04 3.06 3.06 1pahA1 PHE 210 HD2 -0.24 0.03 -0.09 -0.04 7.28 6.93 1pahA1 PHE 210 HE2 0.21 0.02 -0.04 -0.04 7.38 7.53 1pahA1 PHE 210 HZ 0.12 -0.02 -0.07 -0.04 7.32 7.31 1pahA1 PRO 211 HA 0.06 0.03 0.46 -0.51 4.44 4.49 1pahA1 PRO 211 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1pahA1 PRO 211 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1pahA1 PRO 211 HG2 -0.03 0.09 0.05 -0.04 2.03 2.10 1pahA1 PRO 211 HG3 0.07 -0.01 0.06 -0.04 2.03 2.10 1pahA1 PRO 211 HD2 -0.08 0.21 -0.49 -0.04 3.68 3.28 1pahA1 PRO 211 HD3 0.10 0.21 0.06 -0.04 3.65 3.98 1pahA1 LEU 212 H -0.12 0.38 -0.28 -0.55 8.37 7.80 1pahA1 LEU 212 HA 0.07 -0.00 0.49 -0.75 4.35 4.15 1pahA1 LEU 212 HB2 -0.03 0.22 0.14 -0.04 1.64 1.92 1pahA1 LEU 212 HB3 0.05 -0.05 0.05 -0.04 1.64 1.64 1pahA1 LEU 212 HG -0.15 0.11 0.11 -0.04 1.64 1.66 1pahA1 LEU 212 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1pahA1 LEU 212 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 1pahA1 LEU 213 H -0.43 0.48 -0.13 -0.55 8.37 7.74 1pahA1 LEU 213 HA -0.84 0.01 0.46 -0.75 4.35 3.23 1pahA1 LEU 213 HB2 -1.12 0.17 0.15 -0.04 1.64 0.80 1pahA1 LEU 213 HB3 -1.95 -0.05 -0.04 -0.04 1.64 -0.45 1pahA1 LEU 213 HG -0.66 0.08 -0.09 -0.04 1.64 0.92 1pahA1 LEU 213 HD13 -0.79 -0.00 -0.11 -0.04 0.93 -0.01 1pahA1 LEU 213 HD23 -0.97 -0.01 -0.09 -0.04 0.89 -0.23 1pahA1 GLU 214 H -0.34 0.60 -0.10 -0.55 8.60 8.22 1pahA1 GLU 214 HA 0.04 -0.02 0.45 -0.75 4.29 4.02 1pahA1 GLU 214 HB2 0.01 0.15 0.22 -0.04 2.09 2.42 1pahA1 GLU 214 HB3 0.10 -0.06 0.02 -0.04 1.99 2.01 1pahA1 GLU 214 HG2 0.27 0.28 0.12 -0.04 2.34 2.97 1pahA1 GLU 214 HG3 -0.25 0.05 0.05 -0.04 2.34 2.14 1pahA1 LYS 215 H 0.00 0.41 -0.23 -0.55 8.42 8.05 1pahA1 LYS 215 HA -0.01 0.05 0.49 -0.75 4.32 4.10 1pahA1 LYS 215 HB2 0.14 0.16 0.21 -0.04 1.87 2.34 1pahA1 LYS 215 HB3 0.19 -0.00 0.06 -0.04 1.79 2.01 1pahA1 LYS 215 HG2 -0.10 -0.03 0.01 -0.04 1.46 1.30 1pahA1 LYS 215 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1pahA1 LYS 215 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1pahA1 LYS 215 HD3 0.16 0.02 -0.02 -0.04 1.68 1.80 1pahA1 LYS 215 HE2 0.09 0.02 -0.02 -0.04 2.99 3.04 1pahA1 LYS 215 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1pahA1 TYR 216 H 0.39 0.63 0.13 -0.55 8.29 8.88 1pahA1 TYR 216 HA 0.00 0.12 0.68 -0.75 4.56 4.61 1pahA1 TYR 216 HB2 0.06 0.07 0.07 -0.04 3.06 3.22 1pahA1 TYR 216 HB3 0.11 -0.03 0.08 -0.04 2.98 3.10 1pahA1 TYR 216 HD2 0.05 0.05 0.10 -0.04 7.15 7.31 1pahA1 TYR 216 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 1pahA1 CYS 217 H -0.06 0.42 -0.13 -0.55 8.50 8.18 1pahA1 CYS 217 HA 0.03 0.20 1.01 -0.75 4.58 5.07 1pahA1 CYS 217 HB2 -0.21 0.14 0.11 -0.04 2.97 2.97 1pahA1 CYS 217 HB3 0.13 -0.10 0.03 -0.04 2.97 2.98 1pahA1 GLY 218 H 0.03 0.28 -0.30 -0.55 8.43 7.88 1pahA1 GLY 218 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 1pahA1 GLY 218 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 1pahA1 PHE 219 H 0.24 0.27 -0.18 -0.55 8.34 8.12 1pahA1 PHE 219 HA 0.05 0.10 0.46 -0.75 4.62 4.47 1pahA1 PHE 219 HB2 -0.17 -0.05 -0.28 -0.04 3.15 2.61 1pahA1 PHE 219 HB3 0.08 -0.02 -0.05 -0.04 3.06 3.03 1pahA1 PHE 219 HD2 -0.02 0.01 -0.22 -0.04 7.28 7.01 1pahA1 PHE 219 HE2 0.01 0.07 -0.14 -0.04 7.38 7.28 1pahA1 PHE 219 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 1pahA1 HIS 220 H -0.05 0.58 0.30 -0.55 8.41 8.69 1pahA1 HIS 220 HA -0.21 0.10 0.63 -0.75 4.63 4.39 1pahA1 HIS 220 HB2 0.00 0.14 -0.25 -0.04 3.26 3.12 1pahA1 HIS 220 HB3 -0.05 0.08 -0.14 -0.04 3.20 3.05 1pahA1 HIS 220 HD2 0.07 0.10 0.03 -0.04 6.97 7.13 1pahA1 HIS 220 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 1pahA1 GLU 221 H -0.89 0.00 0.11 -0.55 8.60 7.28 1pahA1 GLU 221 HA -0.30 0.11 0.36 -0.75 4.29 3.71 1pahA1 GLU 221 HB2 -0.14 0.01 -0.03 -0.04 2.09 1.88 1pahA1 GLU 221 HB3 -0.04 0.08 0.16 -0.04 1.99 2.15 1pahA1 GLU 221 HG2 0.10 0.05 0.05 -0.04 2.34 2.50 1pahA1 GLU 221 HG3 -0.60 0.00 0.19 -0.04 2.34 1.89 1pahA1 ASP 222 H 0.30 0.05 -0.30 -0.55 8.40 7.89 1pahA1 ASP 222 HA 0.12 0.17 0.64 -0.75 4.63 4.80 1pahA1 ASP 222 HB2 0.27 0.03 -0.03 -0.04 2.71 2.95 1pahA1 ASP 222 HB3 0.12 -0.01 0.13 -0.04 2.70 2.89 1pahA1 ASN 223 H 0.11 0.51 -0.36 -0.55 8.53 8.23 1pahA1 ASN 223 HA -0.10 0.04 0.84 -0.75 4.76 4.78 1pahA1 ASN 223 HB2 -0.02 -0.03 -0.31 -0.04 2.88 2.48 1pahA1 ASN 223 HB3 -0.02 0.07 -0.01 -0.04 2.79 2.79 1pahA1 ASN 223 HD21 -0.10 -0.08 -0.16 -0.04 7.03 6.66 1pahA1 ASN 223 HD22 -0.10 0.39 -0.01 -0.04 7.74 7.98 1pahA1 ILE 224 H -0.37 0.08 0.10 -0.55 8.25 7.50 1pahA1 ILE 224 HA -1.95 0.16 0.70 -0.75 4.18 2.34 1pahA1 ILE 224 HB -0.74 -0.07 0.15 -0.04 1.89 1.18 1pahA1 ILE 224 HG12 -1.19 0.04 -0.02 -0.04 1.49 0.28 1pahA1 ILE 224 HG13 -0.56 -0.05 -0.04 -0.04 1.21 0.52 1pahA1 ILE 224 HG23 -1.12 0.05 -0.09 -0.04 0.93 -0.27 1pahA1 ILE 224 HD13 -0.73 -0.00 -0.11 -0.04 0.88 -0.01 1pahA1 PRO 225 HA -0.20 0.09 0.40 -0.51 4.44 4.22 1pahA1 PRO 225 HB2 -0.26 -0.09 -0.13 -0.04 2.28 1.76 1pahA1 PRO 225 HB3 -0.08 0.24 0.00 -0.04 2.02 2.14 1pahA1 PRO 225 HG2 -1.17 -0.04 -0.04 -0.04 2.03 0.73 1pahA1 PRO 225 HG3 -0.47 0.16 -0.22 -0.04 2.03 1.46 1pahA1 PRO 225 HD2 -1.56 -0.03 0.17 -0.04 3.68 2.22 1pahA1 PRO 225 HD3 -1.24 0.39 0.36 -0.04 3.65 3.12 1pahA1 GLN 226 H -0.05 0.17 0.19 -0.55 8.47 8.23 1pahA1 GLN 226 HA 0.02 0.16 0.75 -0.75 4.36 4.53 1pahA1 GLN 226 HB2 0.01 -0.04 0.20 -0.04 2.15 2.27 1pahA1 GLN 226 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1pahA1 GLN 226 HG2 -0.01 0.09 0.06 -0.04 2.40 2.51 1pahA1 GLN 226 HG3 0.01 -0.00 0.07 -0.04 2.39 2.42 1pahA1 GLN 226 HE21 0.09 0.37 0.20 -0.04 6.97 7.59 1pahA1 GLN 226 HE22 0.06 0.02 0.06 -0.04 7.69 7.79 1pahA1 LEU 227 H 0.02 0.24 0.14 -0.55 8.37 8.23 1pahA1 LEU 227 HA 0.03 0.08 0.29 -0.75 4.35 3.99 1pahA1 LEU 227 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 1pahA1 LEU 227 HB3 0.00 0.02 -0.09 -0.04 1.64 1.53 1pahA1 LEU 227 HG 0.01 0.01 0.07 -0.04 1.64 1.69 1pahA1 LEU 227 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 1pahA1 LEU 227 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1pahA1 GLU 228 H 0.02 0.16 -0.22 -0.55 8.60 8.01 1pahA1 GLU 228 HA 0.03 0.07 0.46 -0.75 4.29 4.09 1pahA1 GLU 228 HB2 0.03 0.27 0.13 -0.04 2.09 2.48 1pahA1 GLU 228 HB3 0.03 -0.06 0.05 -0.04 1.99 1.96 1pahA1 GLU 228 HG2 0.03 0.05 -0.02 -0.04 2.34 2.36 1pahA1 GLU 228 HG3 0.04 0.01 -0.22 -0.04 2.34 2.12 1pahA1 ASP 229 H 0.04 0.13 -0.22 -0.55 8.40 7.80 1pahA1 ASP 229 HA 0.07 0.06 0.41 -0.75 4.63 4.41 1pahA1 ASP 229 HB2 0.04 0.12 0.18 -0.04 2.71 3.00 1pahA1 ASP 229 HB3 0.06 0.10 0.03 -0.04 2.70 2.85 1pahA1 VAL 230 H 0.07 0.41 -0.14 -0.55 8.24 8.03 1pahA1 VAL 230 HA 0.10 0.05 0.40 -0.75 4.13 3.93 1pahA1 VAL 230 HB 0.09 0.04 0.04 -0.04 2.12 2.25 1pahA1 VAL 230 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 1pahA1 VAL 230 HG23 0.13 0.04 -0.10 -0.04 0.95 0.98 1pahA1 SER 231 H 0.08 0.68 -0.17 -0.55 8.46 8.51 1pahA1 SER 231 HA 0.11 -0.01 0.40 -0.75 4.49 4.24 1pahA1 SER 231 HB2 0.05 0.06 0.15 -0.04 3.95 4.17 1pahA1 SER 231 HB3 0.06 0.11 0.22 -0.04 3.93 4.27 1pahA1 GLN 232 H 0.09 0.57 -0.07 -0.55 8.47 8.52 1pahA1 GLN 232 HA 0.06 0.01 0.37 -0.75 4.36 4.05 1pahA1 GLN 232 HB2 0.10 0.13 0.15 -0.04 2.15 2.49 1pahA1 GLN 232 HB3 0.07 -0.05 0.02 -0.04 2.02 2.02 1pahA1 GLN 232 HG2 0.06 0.26 0.12 -0.04 2.40 2.79 1pahA1 GLN 232 HG3 0.05 -0.07 0.01 -0.04 2.39 2.34 1pahA1 GLN 232 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1pahA1 GLN 232 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 1pahA1 PHE 233 H 0.23 0.42 -0.32 -0.55 8.34 8.12 1pahA1 PHE 233 HA -0.01 0.01 0.45 -0.75 4.62 4.32 1pahA1 PHE 233 HB2 0.01 0.04 0.05 -0.04 3.15 3.22 1pahA1 PHE 233 HB3 0.01 0.11 0.13 -0.04 3.06 3.27 1pahA1 PHE 233 HD2 -0.06 0.03 -0.19 -0.04 7.28 7.02 1pahA1 PHE 233 HE2 -0.26 -0.01 -0.09 -0.04 7.38 6.97 1pahA1 PHE 233 HZ -0.20 -0.03 -0.09 -0.04 7.32 6.96 1pahA1 LEU 234 H 0.22 0.59 -0.07 -0.55 8.37 8.57 1pahA1 LEU 234 HA 0.10 -0.02 0.39 -0.75 4.35 4.07 1pahA1 LEU 234 HB2 0.15 0.16 0.08 -0.04 1.64 1.99 1pahA1 LEU 234 HB3 0.18 -0.07 -0.11 -0.04 1.64 1.60 1pahA1 LEU 234 HG 0.22 0.10 -0.04 -0.04 1.64 1.87 1pahA1 LEU 234 HD13 0.14 -0.04 -0.21 -0.04 0.93 0.77 1pahA1 LEU 234 HD23 0.18 0.01 -0.24 -0.04 0.89 0.80 1pahA1 GLN 235 H 0.06 0.55 -0.16 -0.55 8.47 8.37 1pahA1 GLN 235 HA 0.04 -0.06 0.39 -0.75 4.36 3.98 1pahA1 GLN 235 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 1pahA1 GLN 235 HB3 0.01 -0.07 -0.03 -0.04 2.02 1.89 1pahA1 GLN 235 HG2 0.03 0.01 -0.15 -0.04 2.40 2.24 1pahA1 GLN 235 HG3 0.05 0.23 0.02 -0.04 2.39 2.66 1pahA1 GLN 235 HE21 0.04 -0.07 -0.09 -0.04 6.97 6.80 1pahA1 GLN 235 HE22 0.05 0.00 -0.18 -0.04 7.69 7.52 1pahA1 THR 236 H -0.08 0.43 -0.20 -0.55 8.28 7.88 1pahA1 THR 236 HA -0.06 0.05 0.46 -0.75 4.39 4.09 1pahA1 THR 236 HB -0.10 -0.08 0.13 -0.04 4.32 4.22 1pahA1 THR 236 HG23 -0.06 0.08 0.12 -0.04 1.22 1.31 1pahA1 CYS 237 H -0.13 0.27 -0.45 -0.55 8.50 7.64 1pahA1 CYS 237 HA -0.14 0.08 0.78 -0.75 4.58 4.55 1pahA1 CYS 237 HB2 -0.08 0.04 0.26 -0.04 2.97 3.15 1pahA1 CYS 237 HB3 -0.05 0.11 0.07 -0.04 2.97 3.06 1pahA1 THR 238 H 0.03 0.57 0.24 -0.55 8.28 8.57 1pahA1 THR 238 HA 0.05 0.15 0.86 -0.75 4.39 4.69 1pahA1 THR 238 HB 0.20 -0.09 0.06 -0.04 4.32 4.45 1pahA1 THR 238 HG23 0.10 -0.02 -0.55 -0.04 1.22 0.72 1pahA1 GLY 239 H 0.03 0.33 0.22 -0.55 8.43 8.45 1pahA1 GLY 239 HA2 0.00 0.05 0.43 -0.51 4.01 3.99 1pahA1 GLY 239 HA3 -0.01 0.05 0.59 -0.51 4.01 4.13 1pahA1 PHE 240 H 0.19 0.01 -0.34 -0.55 8.34 7.65 1pahA1 PHE 240 HA -0.06 0.36 0.66 -0.75 4.62 4.82 1pahA1 PHE 240 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.12 1pahA1 PHE 240 HB3 -0.09 -0.09 -0.18 -0.04 3.06 2.65 1pahA1 PHE 240 HD2 -0.18 0.02 -0.13 -0.04 7.28 6.95 1pahA1 PHE 240 HE2 -0.22 0.02 -0.23 -0.04 7.38 6.91 1pahA1 PHE 240 HZ -0.14 -0.03 -0.11 -0.04 7.32 7.01 1pahA1 ARG 241 H 0.00 0.58 0.36 -0.55 8.46 8.85 1pahA1 ARG 241 HA 0.10 0.12 0.74 -0.75 4.34 4.54 1pahA1 ARG 241 HB2 0.05 -0.07 0.09 -0.04 1.90 1.93 1pahA1 ARG 241 HB3 0.03 0.11 -0.28 -0.04 1.80 1.62 1pahA1 ARG 241 HG2 -0.02 0.08 -0.02 -0.04 1.67 1.67 1pahA1 ARG 241 HG3 0.03 0.00 -0.36 -0.04 1.67 1.30 1pahA1 ARG 241 HD2 0.15 -0.08 -0.10 -0.04 3.22 3.15 1pahA1 ARG 241 HD3 0.08 -0.04 -0.06 -0.04 3.22 3.16 1pahA1 LEU 242 H 0.06 0.11 0.16 -0.55 8.37 8.15 1pahA1 LEU 242 HA 0.07 0.36 1.01 -0.75 4.35 5.04 1pahA1 LEU 242 HB2 0.03 -0.05 -0.07 -0.04 1.64 1.51 1pahA1 LEU 242 HB3 0.08 0.01 -0.02 -0.04 1.64 1.67 1pahA1 LEU 242 HG 0.12 -0.03 -0.13 -0.04 1.64 1.55 1pahA1 LEU 242 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 1pahA1 LEU 242 HD23 0.27 0.02 -0.26 -0.04 0.89 0.87 1pahA1 ARG 243 H -0.11 0.51 0.28 -0.55 8.46 8.59 1pahA1 ARG 243 HA -0.33 0.16 0.71 -0.75 4.34 4.13 1pahA1 ARG 243 HB2 -0.14 0.01 -0.30 -0.04 1.90 1.42 1pahA1 ARG 243 HB3 -0.36 -0.09 -0.09 -0.04 1.80 1.22 1pahA1 ARG 243 HG2 0.01 0.21 -0.15 -0.04 1.67 1.69 1pahA1 ARG 243 HG3 0.22 -0.02 -0.08 -0.04 1.67 1.75 1pahA1 ARG 243 HD2 -0.37 -0.07 -0.18 -0.04 3.22 2.56 1pahA1 ARG 243 HD3 0.21 0.04 -0.15 -0.04 3.22 3.28 1pahA1 PRO 244 HA -0.04 0.29 0.56 -0.51 4.44 4.74 1pahA1 PRO 244 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.16 1pahA1 PRO 244 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.91 1pahA1 PRO 244 HG2 -0.14 0.09 0.08 -0.04 2.03 2.03 1pahA1 PRO 244 HG3 -0.31 0.05 0.01 -0.04 2.03 1.74 1pahA1 PRO 244 HD2 -1.18 0.13 0.15 -0.04 3.68 2.73 1pahA1 PRO 244 HD3 -0.68 0.09 0.08 -0.04 3.65 3.09 1pahA1 VAL 245 H 0.05 0.31 0.05 -0.55 8.24 8.11 1pahA1 VAL 245 HA 0.17 0.23 0.93 -0.75 4.13 4.70 1pahA1 VAL 245 HB 0.18 -0.03 -0.28 -0.04 2.12 1.95 1pahA1 VAL 245 HG13 0.11 -0.01 -0.40 -0.04 0.97 0.63 1pahA1 VAL 245 HG23 0.14 0.01 -0.17 -0.04 0.95 0.89 1pahA1 ALA 246 H 0.17 0.19 -0.01 -0.55 8.40 8.20 1pahA1 ALA 246 HA 0.17 0.03 0.44 -0.75 4.34 4.24 1pahA1 ALA 246 HB3 0.17 -0.01 0.09 -0.04 1.41 1.62 1pahA1 GLY 247 H 0.11 0.10 -0.07 -0.55 8.43 8.03 1pahA1 GLY 247 HA2 0.10 0.19 0.85 -0.51 4.01 4.64 1pahA1 GLY 247 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 1pahA1 LEU 248 H 0.06 0.16 0.13 -0.55 8.37 8.17 1pahA1 LEU 248 HA 0.05 0.11 0.53 -0.75 4.35 4.29 1pahA1 LEU 248 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 1pahA1 LEU 248 HB3 0.04 -0.08 0.13 -0.04 1.64 1.69 1pahA1 LEU 248 HG 0.01 0.18 0.00 -0.04 1.64 1.80 1pahA1 LEU 248 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 1pahA1 LEU 248 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1pahA1 LEU 249 H 0.02 0.16 0.18 -0.55 8.37 8.18 1pahA1 LEU 249 HA -0.02 0.17 0.67 -0.75 4.35 4.41 1pahA1 LEU 249 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1pahA1 LEU 249 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.50 1pahA1 LEU 249 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 1pahA1 LEU 249 HD13 -0.40 0.01 -0.14 -0.04 0.93 0.35 1pahA1 LEU 249 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.60 1pahA1 SER 250 H -0.08 0.20 0.18 -0.55 8.46 8.22 1pahA1 SER 250 HA -0.01 0.14 0.50 -0.75 4.49 4.37 1pahA1 SER 250 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 1pahA1 SER 250 HB3 -0.01 0.19 0.16 -0.04 3.93 4.22 1pahA1 SER 251 H 0.01 0.19 0.16 -0.55 8.46 8.27 1pahA1 SER 251 HA 0.02 0.12 0.39 -0.75 4.49 4.26 1pahA1 SER 251 HB2 0.03 -0.04 0.12 -0.04 3.95 4.01 1pahA1 SER 251 HB3 0.04 0.10 -0.08 -0.04 3.93 3.96 1pahA1 ARG 252 H 0.02 0.05 -0.13 -0.55 8.46 7.85 1pahA1 ARG 252 HA 0.04 0.15 0.37 -0.75 4.34 4.15 1pahA1 ARG 252 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 1pahA1 ARG 252 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 1pahA1 ARG 252 HG2 0.08 0.01 -0.20 -0.04 1.67 1.51 1pahA1 ARG 252 HG3 0.08 0.11 0.02 -0.04 1.67 1.84 1pahA1 ARG 252 HD2 0.13 -0.06 -0.02 -0.04 3.22 3.23 1pahA1 ARG 252 HD3 0.17 0.15 -0.04 -0.04 3.22 3.47 1pahA1 ASP 253 H -0.13 0.00 -0.27 -0.55 8.40 7.45 1pahA1 ASP 253 HA -0.51 0.12 0.38 -0.75 4.63 3.86 1pahA1 ASP 253 HB2 -0.41 -0.07 0.11 -0.04 2.71 2.30 1pahA1 ASP 253 HB3 -1.48 0.04 -0.03 -0.04 2.70 1.19 1pahA1 PHE 254 H -0.00 0.58 -0.17 -0.55 8.34 8.19 1pahA1 PHE 254 HA -0.16 0.03 0.37 -0.75 4.62 4.09 1pahA1 PHE 254 HB2 -0.13 -0.02 0.00 -0.04 3.15 2.96 1pahA1 PHE 254 HB3 -0.11 0.04 0.08 -0.04 3.06 3.03 1pahA1 PHE 254 HD2 -0.16 -0.00 -0.12 -0.04 7.28 6.96 1pahA1 PHE 254 HE2 -0.19 0.10 -0.02 -0.04 7.38 7.24 1pahA1 PHE 254 HZ 0.48 -0.01 -0.04 -0.04 7.32 7.72 1pahA1 LEU 255 H 0.11 0.56 -0.16 -0.55 8.37 8.33 1pahA1 LEU 255 HA 0.01 -0.00 0.37 -0.75 4.35 3.97 1pahA1 LEU 255 HB2 0.07 0.24 0.16 -0.04 1.64 2.06 1pahA1 LEU 255 HB3 0.05 0.04 -0.10 -0.04 1.64 1.59 1pahA1 LEU 255 HG 0.08 0.00 -0.13 -0.04 1.64 1.55 1pahA1 LEU 255 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1pahA1 LEU 255 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 1pahA1 GLY 256 H 0.05 0.48 -0.22 -0.55 8.43 8.20 1pahA1 GLY 256 HA2 0.09 0.09 0.36 -0.51 4.01 4.04 1pahA1 GLY 256 HA3 0.20 0.04 0.29 -0.51 4.01 4.03 1pahA1 GLY 257 H 0.19 0.43 -0.30 -0.55 8.43 8.20 1pahA1 GLY 257 HA2 0.19 -0.03 0.34 -0.51 4.01 4.00 1pahA1 GLY 257 HA3 0.22 0.07 0.27 -0.51 4.01 4.06 1pahA1 LEU 258 H 0.01 0.40 -0.32 -0.55 8.37 7.91 1pahA1 LEU 258 HA 0.03 0.03 0.35 -0.75 4.35 4.00 1pahA1 LEU 258 HB2 0.03 0.21 0.16 -0.04 1.64 2.00 1pahA1 LEU 258 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 1pahA1 LEU 258 HG -0.06 0.11 0.09 -0.04 1.64 1.75 1pahA1 LEU 258 HD13 0.26 -0.02 0.00 -0.04 0.93 1.13 1pahA1 LEU 258 HD23 0.33 0.00 -0.08 -0.04 0.89 1.10 1pahA1 ALA 259 H -0.00 0.48 -0.35 -0.55 8.40 7.98 1pahA1 ALA 259 HA -0.24 0.07 0.35 -0.75 4.34 3.76 1pahA1 ALA 259 HB3 -0.25 0.05 -0.14 -0.04 1.41 1.03 1pahA1 PHE 260 H 0.02 0.40 -0.43 -0.55 8.34 7.78 1pahA1 PHE 260 HA -1.08 0.09 0.58 -0.75 4.62 3.45 1pahA1 PHE 260 HB2 -0.23 0.11 0.00 -0.04 3.15 3.00 1pahA1 PHE 260 HB3 -0.22 -0.05 0.06 -0.04 3.06 2.80 1pahA1 PHE 260 HD2 -0.03 0.09 -0.12 -0.04 7.28 7.18 1pahA1 PHE 260 HE2 0.02 0.00 -0.38 -0.04 7.38 6.98 1pahA1 PHE 260 HZ -0.01 0.06 -0.63 -0.04 7.32 6.69 1pahA1 ARG 261 H -0.39 0.50 -0.46 -0.55 8.46 7.56 1pahA1 ARG 261 HA -1.31 0.02 0.26 -0.75 4.34 2.55 1pahA1 ARG 261 HB2 -0.46 0.23 -0.05 -0.04 1.90 1.57 1pahA1 ARG 261 HB3 -1.18 -0.09 0.09 -0.04 1.80 0.57 1pahA1 ARG 261 HG2 -0.54 0.02 -0.03 -0.04 1.67 1.09 1pahA1 ARG 261 HG3 -0.37 -0.02 -0.24 -0.04 1.67 1.00 1pahA1 ARG 261 HD2 -0.17 0.10 -0.11 -0.04 3.22 3.00 1pahA1 ARG 261 HD3 -0.17 -0.07 -0.12 -0.04 3.22 2.82 1pahA1 VAL 262 H -0.20 0.43 -0.15 -0.55 8.24 7.77 1pahA1 VAL 262 HA -0.10 0.23 0.87 -0.75 4.13 4.37 1pahA1 VAL 262 HB -0.09 0.03 -0.00 -0.04 2.12 2.01 1pahA1 VAL 262 HG13 -0.26 -0.04 -0.36 -0.04 0.97 0.27 1pahA1 VAL 262 HG23 -0.09 0.03 -0.23 -0.04 0.95 0.62 1pahA1 PHE 263 H 0.11 0.80 0.25 -0.55 8.34 8.95 1pahA1 PHE 263 HA -0.10 0.15 0.87 -0.75 4.62 4.79 1pahA1 PHE 263 HB2 -0.38 0.01 -0.15 -0.04 3.15 2.59 1pahA1 PHE 263 HB3 -0.08 -0.01 -0.01 -0.04 3.06 2.92 1pahA1 PHE 263 HD2 0.09 -0.01 -0.15 -0.04 7.28 7.16 1pahA1 PHE 263 HE2 0.30 -0.08 -0.09 -0.04 7.38 7.47 1pahA1 PHE 263 HZ -0.49 -0.07 -0.06 -0.04 7.32 6.66 1pahA1 HIS 264 H -0.38 0.19 0.05 -0.55 8.41 7.71 1pahA1 HIS 264 HA -0.13 0.23 0.62 -0.75 4.63 4.60 1pahA1 HIS 264 HB2 -0.08 -0.05 0.10 -0.04 3.26 3.20 1pahA1 HIS 264 HB3 0.01 -0.02 -0.11 -0.04 3.20 3.04 1pahA1 HIS 264 HD2 -0.20 0.09 -0.02 -0.04 6.97 6.79 1pahA1 HIS 264 HE1 0.21 0.05 -0.11 -0.04 7.75 7.85 1pahA1 CYS 265 H -0.07 0.69 0.28 -0.55 8.50 8.85 1pahA1 CYS 265 HA -0.07 0.11 0.87 -0.75 4.58 4.73 1pahA1 CYS 265 HB2 0.29 -0.06 -0.03 -0.04 2.97 3.13 1pahA1 CYS 265 HB3 0.07 0.03 -0.45 -0.04 2.97 2.59 1pahA1 THR 266 H 0.01 0.10 0.04 -0.55 8.28 7.89 1pahA1 THR 266 HA -0.08 0.17 0.52 -0.75 4.39 4.24 1pahA1 THR 266 HB -1.06 -0.11 0.02 -0.04 4.32 3.12 1pahA1 THR 266 HG23 0.02 0.09 -0.07 -0.04 1.22 1.21 1pahA1 GLN 267 H -0.22 0.11 0.24 -0.55 8.47 8.05 1pahA1 GLN 267 HA -0.15 0.20 0.84 -0.75 4.36 4.50 1pahA1 GLN 267 HB2 -0.02 0.05 0.03 -0.04 2.15 2.17 1pahA1 GLN 267 HB3 -0.16 -0.01 0.01 -0.04 2.02 1.82 1pahA1 GLN 267 HG2 0.06 -0.04 0.05 -0.04 2.40 2.43 1pahA1 GLN 267 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 1pahA1 GLN 267 HE21 0.08 0.31 -0.01 -0.04 6.97 7.31 1pahA1 GLN 267 HE22 0.09 -0.16 0.05 -0.04 7.69 7.63 1pahA1 TYR 268 H -0.64 -0.02 0.13 -0.55 8.29 7.20 1pahA1 TYR 268 HA -0.98 0.17 0.68 -0.75 4.56 3.68 1pahA1 TYR 268 HB2 -0.08 0.03 0.11 -0.04 3.06 3.09 1pahA1 TYR 268 HB3 -0.32 0.04 0.11 -0.04 2.98 2.77 1pahA1 TYR 268 HD2 0.05 0.05 -0.21 -0.04 7.15 7.00 1pahA1 TYR 268 HE2 0.10 0.14 -0.02 -0.04 6.85 7.02 1pahA1 ILE 269 H 0.23 0.19 0.19 -0.55 8.25 8.32 1pahA1 ILE 269 HA 0.13 -0.02 0.98 -0.75 4.18 4.52 1pahA1 ILE 269 HB 0.05 0.04 -0.02 -0.04 1.89 1.92 1pahA1 ILE 269 HG12 0.18 0.19 -0.02 -0.04 1.49 1.80 1pahA1 ILE 269 HG13 0.17 -0.20 0.14 -0.04 1.21 1.28 1pahA1 ILE 269 HG23 0.26 0.03 0.01 -0.04 0.93 1.19 1pahA1 ILE 269 HD13 0.17 0.04 -0.01 -0.04 0.88 1.04 1pahA1 ARG 270 H 0.21 0.06 0.12 -0.55 8.46 8.30 1pahA1 ARG 270 HA 0.37 0.02 0.41 -0.75 4.34 4.39 1pahA1 ARG 270 HB2 0.11 0.13 0.16 -0.04 1.90 2.26 1pahA1 ARG 270 HB3 0.14 -0.03 0.11 -0.04 1.80 1.98 1pahA1 ARG 270 HG2 0.14 -0.21 0.01 -0.04 1.67 1.57 1pahA1 ARG 270 HG3 0.11 0.11 -0.38 -0.04 1.67 1.47 1pahA1 ARG 270 HD2 0.07 0.08 0.03 -0.04 3.22 3.35 1pahA1 ARG 270 HD3 0.06 0.28 -0.03 -0.04 3.22 3.48 1pahA1 HIS 271 H 0.15 0.10 0.15 -0.55 8.41 8.26 1pahA1 HIS 271 HA -0.20 0.05 0.44 -0.75 4.63 4.16 1pahA1 HIS 271 HB2 -0.45 -0.02 0.05 -0.04 3.26 2.81 1pahA1 HIS 271 HB3 -0.11 0.03 0.01 -0.04 3.20 3.08 1pahA1 HIS 271 HD2 -0.72 0.01 0.06 -0.04 6.97 6.27 1pahA1 HIS 271 HE1 -0.00 0.08 0.00 -0.04 7.75 7.78 1pahA1 GLY 272 H -0.49 0.10 0.13 -0.55 8.43 7.62 1pahA1 GLY 272 HA2 -0.02 0.12 0.28 -0.51 4.01 3.87 1pahA1 GLY 272 HA3 -0.13 0.01 0.30 -0.51 4.01 3.68 1pahA1 SER 273 H -0.02 -0.00 -0.41 -0.55 8.46 7.48 1pahA1 SER 273 HA 0.06 0.09 0.44 -0.75 4.49 4.32 1pahA1 SER 273 HB2 0.13 0.04 0.06 -0.04 3.95 4.14 1pahA1 SER 273 HB3 0.34 -0.05 0.06 -0.04 3.93 4.24 1pahA1 LYS 274 H 0.12 0.25 -0.33 -0.55 8.42 7.90 1pahA1 LYS 274 HA 0.06 0.17 0.75 -0.75 4.32 4.54 1pahA1 LYS 274 HB2 0.21 0.03 0.17 -0.04 1.87 2.24 1pahA1 LYS 274 HB3 0.14 -0.03 0.08 -0.04 1.79 1.94 1pahA1 LYS 274 HG2 0.03 0.14 -0.16 -0.04 1.46 1.43 1pahA1 LYS 274 HG3 0.08 -0.10 -0.24 -0.04 1.46 1.16 1pahA1 LYS 274 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1pahA1 LYS 274 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.51 1pahA1 LYS 274 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1pahA1 LYS 274 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1pahA1 PRO 275 HA 0.05 0.10 0.37 -0.51 4.44 4.45 1pahA1 PRO 275 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.24 1pahA1 PRO 275 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1pahA1 PRO 275 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1pahA1 PRO 275 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 1pahA1 PRO 275 HD2 0.02 0.12 0.06 -0.04 3.68 3.84 1pahA1 PRO 275 HD3 0.03 0.35 -0.21 -0.04 3.65 3.78 1pahA1 MET 276 H 0.04 0.10 -0.27 -0.55 8.47 7.79 1pahA1 MET 276 HA 0.02 0.20 0.73 -0.75 4.52 4.72 1pahA1 MET 276 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 1pahA1 MET 276 HB3 0.03 -0.04 0.16 -0.04 2.03 2.14 1pahA1 MET 276 HG2 -0.05 -0.03 -0.06 -0.04 2.63 2.45 1pahA1 MET 276 HG3 -0.12 0.01 -0.02 -0.04 2.56 2.39 1pahA1 MET 276 HE3 -0.15 0.00 0.01 -0.04 2.10 1.92 1pahA1 TYR 277 H 0.14 0.48 -0.40 -0.55 8.29 7.96 1pahA1 TYR 277 HA 0.04 0.18 0.95 -0.75 4.56 4.98 1pahA1 TYR 277 HB2 0.02 0.01 -0.13 -0.04 3.06 2.91 1pahA1 TYR 277 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 1pahA1 TYR 277 HD2 0.00 0.00 -0.05 -0.04 7.15 7.06 1pahA1 TYR 277 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1pahA1 THR 278 H -0.54 0.30 0.11 -0.55 8.28 7.60 1pahA1 THR 278 HA -0.48 0.09 0.61 -0.75 4.39 3.85 1pahA1 THR 278 HB -0.05 0.07 -0.11 -0.04 4.32 4.19 1pahA1 THR 278 HG23 -0.06 -0.02 -0.00 -0.04 1.22 1.10 1pahA1 PRO 279 HA -0.12 0.18 0.55 -0.51 4.44 4.54 1pahA1 PRO 279 HB2 0.03 0.01 0.10 -0.04 2.28 2.37 1pahA1 PRO 279 HB3 0.05 0.05 0.09 -0.04 2.02 2.16 1pahA1 PRO 279 HG2 -0.08 -0.01 -0.03 -0.04 2.03 1.86 1pahA1 PRO 279 HG3 -0.23 0.03 0.06 -0.04 2.03 1.85 1pahA1 PRO 279 HD2 -0.21 0.06 0.19 -0.04 3.68 3.68 1pahA1 PRO 279 HD3 -0.53 0.15 0.13 -0.04 3.65 3.35 1pahA1 GLU 280 H -0.05 0.18 -0.46 -0.55 8.60 7.73 1pahA1 GLU 280 HA 0.07 0.17 0.64 -0.75 4.29 4.42 1pahA1 GLU 280 HB2 0.18 0.07 0.06 -0.04 2.09 2.35 1pahA1 GLU 280 HB3 0.14 0.00 -0.26 -0.04 1.99 1.83 1pahA1 GLU 280 HG2 0.14 -0.15 -0.12 -0.04 2.34 2.17 1pahA1 GLU 280 HG3 0.28 0.19 -0.38 -0.04 2.34 2.38 1pahA1 PRO 281 HA -0.07 0.08 0.54 -0.51 4.44 4.49 1pahA1 PRO 281 HB2 0.22 0.00 -0.01 -0.04 2.28 2.45 1pahA1 PRO 281 HB3 0.07 0.07 0.06 -0.04 2.02 2.17 1pahA1 PRO 281 HG2 0.14 0.00 0.03 -0.04 2.03 2.16 1pahA1 PRO 281 HG3 0.10 0.08 0.04 -0.04 2.03 2.20 1pahA1 PRO 281 HD2 0.13 0.05 0.18 -0.04 3.68 4.01 1pahA1 PRO 281 HD3 0.07 0.17 0.13 -0.04 3.65 3.98 1pahA1 ASP 282 H 0.15 0.17 0.26 -0.55 8.40 8.43 1pahA1 ASP 282 HA -0.34 0.20 0.52 -0.75 4.63 4.25 1pahA1 ASP 282 HB2 0.13 0.01 0.05 -0.04 2.71 2.85 1pahA1 ASP 282 HB3 0.21 0.13 -0.24 -0.04 2.70 2.76 1pahA1 ILE 283 H -0.14 0.85 0.20 -0.55 8.25 8.62 1pahA1 ILE 283 HA 0.00 0.12 0.31 -0.75 4.18 3.86 1pahA1 ILE 283 HB -0.16 0.11 -0.21 -0.04 1.89 1.59 1pahA1 ILE 283 HG12 -0.22 -0.00 -0.12 -0.04 1.49 1.11 1pahA1 ILE 283 HG13 -0.03 -0.11 0.10 -0.04 1.21 1.13 1pahA1 ILE 283 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.73 1pahA1 ILE 283 HD13 -0.14 0.05 0.02 -0.04 0.88 0.77 1pahA1 CYS 284 H 0.17 0.04 -0.21 -0.55 8.50 7.95 1pahA1 CYS 284 HA 0.44 0.12 0.40 -0.75 4.58 4.79 1pahA1 CYS 284 HB2 0.13 -0.04 0.05 -0.04 2.97 3.07 1pahA1 CYS 284 HB3 0.04 0.12 -0.01 -0.04 2.97 3.08 1pahA1 HIS 285 H 0.23 0.03 -0.14 -0.55 8.41 7.98 1pahA1 HIS 285 HA 0.05 0.16 0.45 -0.75 4.63 4.54 1pahA1 HIS 285 HB2 0.05 0.09 0.10 -0.04 3.26 3.46 1pahA1 HIS 285 HB3 0.10 -0.15 0.23 -0.04 3.20 3.34 1pahA1 HIS 285 HD2 0.26 -0.04 -0.11 -0.04 6.97 7.04 1pahA1 HIS 285 HE1 -0.27 -0.05 -0.40 -0.04 7.75 6.98 1pahA1 GLU 286 H 0.22 0.38 -0.12 -0.55 8.60 8.53 1pahA1 GLU 286 HA 0.29 0.02 0.38 -0.75 4.29 4.22 1pahA1 GLU 286 HB2 0.18 0.10 0.06 -0.04 2.09 2.38 1pahA1 GLU 286 HB3 0.36 -0.01 -0.02 -0.04 1.99 2.28 1pahA1 GLU 286 HG2 0.18 0.24 -0.06 -0.04 2.34 2.65 1pahA1 GLU 286 HG3 0.11 0.13 -0.05 -0.04 2.34 2.49 1pahA1 LEU 287 H 0.19 0.64 -0.03 -0.55 8.37 8.62 1pahA1 LEU 287 HA 0.25 0.01 0.48 -0.75 4.35 4.33 1pahA1 LEU 287 HB2 0.31 0.05 0.09 -0.04 1.64 2.05 1pahA1 LEU 287 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1pahA1 LEU 287 HG 0.05 0.06 0.06 -0.04 1.64 1.78 1pahA1 LEU 287 HD13 -0.41 0.00 -0.06 -0.04 0.93 0.42 1pahA1 LEU 287 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.81 1pahA1 LEU 288 H 0.21 0.52 -0.07 -0.55 8.37 8.48 1pahA1 LEU 288 HA 0.42 0.12 0.64 -0.75 4.35 4.77 1pahA1 LEU 288 HB2 0.14 0.11 0.03 -0.04 1.64 1.88 1pahA1 LEU 288 HB3 0.29 0.03 0.01 -0.04 1.64 1.92 1pahA1 LEU 288 HG 0.14 -0.05 0.01 -0.04 1.64 1.69 1pahA1 LEU 288 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1pahA1 LEU 288 HD23 0.57 0.00 -0.12 -0.04 0.89 1.30 1pahA1 GLY 289 H -0.02 0.25 -0.23 -0.55 8.43 7.88 1pahA1 GLY 289 HA2 -0.13 0.10 0.65 -0.51 4.01 4.12 1pahA1 GLY 289 HA3 -0.35 0.13 0.35 -0.51 4.01 3.63 1pahA1 HIS 290 H -0.16 0.31 0.12 -0.55 8.41 8.14 1pahA1 HIS 290 HA -0.45 0.12 0.65 -0.75 4.63 4.20 1pahA1 HIS 290 HB2 -0.14 0.14 0.24 -0.04 3.26 3.46 1pahA1 HIS 290 HB3 -0.52 -0.03 -0.11 -0.04 3.20 2.50 1pahA1 HIS 290 HD2 -0.04 -0.05 -0.11 -0.04 6.97 6.72 1pahA1 HIS 290 HE1 0.15 -0.04 -0.13 -0.04 7.75 7.69 1pahA1 VAL 291 H 0.07 0.54 0.11 -0.55 8.24 8.41 1pahA1 VAL 291 HA 0.11 -0.04 0.26 -0.75 4.13 3.71 1pahA1 VAL 291 HB 0.15 0.28 0.14 -0.04 2.12 2.64 1pahA1 VAL 291 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 1pahA1 VAL 291 HG23 0.19 0.00 -0.09 -0.04 0.95 1.02 1pahA1 PRO 292 HA -0.23 0.03 0.32 -0.51 4.44 4.04 1pahA1 PRO 292 HB2 -0.67 0.02 -0.06 -0.04 2.28 1.53 1pahA1 PRO 292 HB3 -0.70 0.01 0.04 -0.04 2.02 1.33 1pahA1 PRO 292 HG2 -0.56 0.15 -0.06 -0.04 2.03 1.52 1pahA1 PRO 292 HG3 -0.37 -0.02 -0.02 -0.04 2.03 1.58 1pahA1 PRO 292 HD2 -0.11 0.14 -0.66 -0.04 3.68 3.01 1pahA1 PRO 292 HD3 0.01 0.34 -0.08 -0.04 3.65 3.88 1pahA1 LEU 293 H -0.40 0.42 -0.31 -0.55 8.37 7.53 1pahA1 LEU 293 HA -0.39 -0.04 0.40 -0.75 4.35 3.56 1pahA1 LEU 293 HB2 -0.96 0.26 0.14 -0.04 1.64 1.04 1pahA1 LEU 293 HB3 -2.29 -0.11 -0.02 -0.04 1.64 -0.82 1pahA1 LEU 293 HG -0.74 0.12 0.06 -0.04 1.64 1.04 1pahA1 LEU 293 HD13 -0.37 -0.06 -0.02 -0.04 0.93 0.44 1pahA1 LEU 293 HD23 -0.14 0.02 -0.04 -0.04 0.89 0.69 1pahA1 PHE 294 H -0.35 0.46 -0.20 -0.55 8.34 7.70 1pahA1 PHE 294 HA -0.13 -0.01 0.34 -0.75 4.62 4.07 1pahA1 PHE 294 HB2 -0.24 0.13 -0.01 -0.04 3.15 2.99 1pahA1 PHE 294 HB3 -0.41 -0.03 -0.02 -0.04 3.06 2.56 1pahA1 PHE 294 HD2 -0.54 -0.02 -0.20 -0.04 7.28 6.48 1pahA1 PHE 294 HE2 -1.15 -0.04 -0.13 -0.04 7.38 6.02 1pahA1 PHE 294 HZ -0.17 -0.02 -0.10 -0.04 7.32 6.99 1pahA1 SER 295 H -0.03 0.37 -0.73 -0.55 8.46 7.52 1pahA1 SER 295 HA 0.08 0.08 0.54 -0.75 4.49 4.44 1pahA1 SER 295 HB2 0.12 -0.06 0.07 -0.04 3.95 4.03 1pahA1 SER 295 HB3 0.10 0.01 -0.01 -0.04 3.93 3.99 1pahA1 ASP 296 H 0.03 0.50 -0.30 -0.55 8.40 8.07 1pahA1 ASP 296 HA 0.06 0.17 0.84 -0.75 4.63 4.94 1pahA1 ASP 296 HB2 0.05 0.09 0.06 -0.04 2.71 2.87 1pahA1 ASP 296 HB3 0.05 0.11 0.20 -0.04 2.70 3.03 1pahA1 ARG 297 H 0.07 0.21 0.17 -0.55 8.46 8.36 1pahA1 ARG 297 HA 0.11 0.20 0.35 -0.75 4.34 4.25 1pahA1 ARG 297 HB2 0.06 -0.09 0.18 -0.04 1.90 2.01 1pahA1 ARG 297 HB3 0.06 -0.00 0.00 -0.04 1.80 1.82 1pahA1 ARG 297 HG2 0.05 0.09 0.10 -0.04 1.67 1.87 1pahA1 ARG 297 HG3 0.04 0.11 0.11 -0.04 1.67 1.90 1pahA1 ARG 297 HD2 0.02 0.11 0.07 -0.04 3.22 3.38 1pahA1 ARG 297 HD3 0.02 -0.05 0.07 -0.04 3.22 3.22 1pahA1 SER 298 H 0.14 0.09 -0.08 -0.55 8.46 8.05 1pahA1 SER 298 HA 0.13 0.13 0.39 -0.75 4.49 4.39 1pahA1 SER 298 HB2 0.22 0.02 0.11 -0.04 3.95 4.26 1pahA1 SER 298 HB3 0.34 -0.09 -0.11 -0.04 3.93 4.03 1pahA1 PHE 299 H 0.22 0.13 -0.21 -0.55 8.34 7.92 1pahA1 PHE 299 HA -0.17 -0.02 0.47 -0.75 4.62 4.14 1pahA1 PHE 299 HB2 -0.86 -0.13 0.09 -0.04 3.15 2.21 1pahA1 PHE 299 HB3 -0.24 0.37 0.12 -0.04 3.06 3.27 1pahA1 PHE 299 HD2 -0.91 0.01 -0.25 -0.04 7.28 6.09 1pahA1 PHE 299 HE2 -0.53 0.01 -0.13 -0.04 7.38 6.69 1pahA1 PHE 299 HZ -0.26 -0.00 -0.00 -0.04 7.32 7.02 1pahA1 ALA 300 H 0.20 0.65 -0.13 -0.55 8.40 8.57 1pahA1 ALA 300 HA 0.30 0.01 0.32 -0.75 4.34 4.21 1pahA1 ALA 300 HB3 0.31 0.08 0.04 -0.04 1.41 1.80 1pahA1 GLN 301 H 0.12 0.47 -0.24 -0.55 8.47 8.28 1pahA1 GLN 301 HA 0.07 0.08 0.42 -0.75 4.36 4.18 1pahA1 GLN 301 HB2 0.10 0.05 0.18 -0.04 2.15 2.44 1pahA1 GLN 301 HB3 0.08 -0.06 -0.03 -0.04 2.02 1.97 1pahA1 GLN 301 HG2 0.05 -0.01 0.03 -0.04 2.40 2.44 1pahA1 GLN 301 HG3 0.07 0.09 0.05 -0.04 2.39 2.56 1pahA1 GLN 301 HE21 0.04 -0.06 -0.03 -0.04 6.97 6.87 1pahA1 GLN 301 HE22 0.05 0.07 -0.01 -0.04 7.69 7.76 1pahA1 PHE 302 H 0.13 0.46 -0.15 -0.55 8.34 8.23 1pahA1 PHE 302 HA -0.03 -0.04 0.45 -0.75 4.62 4.25 1pahA1 PHE 302 HB2 -0.05 0.04 0.15 -0.04 3.15 3.25 1pahA1 PHE 302 HB3 -0.35 0.10 0.26 -0.04 3.06 3.02 1pahA1 PHE 302 HD2 -0.40 -0.00 -0.07 -0.04 7.28 6.76 1pahA1 PHE 302 HE2 0.04 0.00 -0.13 -0.04 7.38 7.25 1pahA1 PHE 302 HZ 0.08 0.01 -0.10 -0.04 7.32 7.27 1pahA1 SER 303 H -0.36 0.79 -0.07 -0.55 8.46 8.28 1pahA1 SER 303 HA -0.58 -0.06 0.36 -0.75 4.49 3.45 1pahA1 SER 303 HB2 0.08 0.19 0.11 -0.04 3.95 4.29 1pahA1 SER 303 HB3 0.19 -0.02 -0.09 -0.04 3.93 3.97 1pahA1 GLN 304 H 0.01 0.55 -0.20 -0.55 8.47 8.28 1pahA1 GLN 304 HA -0.05 0.14 0.36 -0.75 4.36 4.07 1pahA1 GLN 304 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 1pahA1 GLN 304 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 1pahA1 GLN 304 HG2 -0.14 -0.13 -0.03 -0.04 2.40 2.05 1pahA1 GLN 304 HG3 -0.25 0.14 0.11 -0.04 2.39 2.34 1pahA1 GLN 304 HE21 -0.02 -0.10 -0.05 -0.04 6.97 6.76 1pahA1 GLN 304 HE22 -0.56 0.48 0.07 -0.04 7.69 7.64 1pahA1 GLU 305 H -0.04 0.48 -0.27 -0.55 8.60 8.22 1pahA1 GLU 305 HA -0.01 0.02 0.41 -0.75 4.29 3.97 1pahA1 GLU 305 HB2 0.05 0.16 0.22 -0.04 2.09 2.48 1pahA1 GLU 305 HB3 0.05 -0.00 0.05 -0.04 1.99 2.05 1pahA1 GLU 305 HG2 0.09 0.03 0.07 -0.04 2.34 2.48 1pahA1 GLU 305 HG3 0.07 -0.04 -0.06 -0.04 2.34 2.27 1pahA1 ILE 306 H -0.14 0.38 -0.23 -0.55 8.25 7.71 1pahA1 ILE 306 HA 0.02 0.01 0.40 -0.75 4.18 3.85 1pahA1 ILE 306 HB -0.07 0.24 0.15 -0.04 1.89 2.16 1pahA1 ILE 306 HG12 -0.03 -0.04 -0.01 -0.04 1.49 1.36 1pahA1 ILE 306 HG13 -0.39 0.12 0.03 -0.04 1.21 0.93 1pahA1 ILE 306 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.86 1pahA1 ILE 306 HD13 -0.28 -0.03 -0.05 -0.04 0.88 0.48 1pahA1 GLY 307 H -0.03 0.41 -0.27 -0.55 8.43 7.99 1pahA1 GLY 307 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 1pahA1 GLY 307 HA3 -0.03 -0.01 0.14 -0.51 4.01 3.59 1pahA1 LEU 308 H -0.05 0.53 -0.19 -0.55 8.37 8.11 1pahA1 LEU 308 HA -0.11 0.01 0.49 -0.75 4.35 4.00 1pahA1 LEU 308 HB2 -0.04 0.05 0.12 -0.04 1.64 1.74 1pahA1 LEU 308 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1pahA1 LEU 308 HG -0.16 0.03 0.01 -0.04 1.64 1.48 1pahA1 LEU 308 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1pahA1 LEU 308 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 1pahA1 ALA 309 H 0.00 0.47 -0.27 -0.55 8.40 8.06 1pahA1 ALA 309 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1pahA1 ALA 309 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1pahA1 SER 310 H -0.01 0.30 -0.61 -0.55 8.46 7.60 1pahA1 SER 310 HA 0.03 0.06 0.37 -0.75 4.49 4.20 1pahA1 SER 310 HB2 0.05 -0.14 0.01 -0.04 3.95 3.82 1pahA1 SER 310 HB3 0.06 -0.02 -0.06 -0.04 3.93 3.86 1pahA1 LEU 311 H -0.12 0.33 -0.22 -0.55 8.37 7.82 1pahA1 LEU 311 HA -0.25 -0.07 0.43 -0.75 4.35 3.70 1pahA1 LEU 311 HB2 -0.35 0.10 0.10 -0.04 1.64 1.45 1pahA1 LEU 311 HB3 -1.20 -0.04 -0.04 -0.04 1.64 0.32 1pahA1 LEU 311 HG -0.14 0.17 0.12 -0.04 1.64 1.76 1pahA1 LEU 311 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 1pahA1 LEU 311 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1pahA1 GLY 312 H -0.05 0.09 0.17 -0.55 8.43 8.09 1pahA1 GLY 312 HA2 0.26 0.06 0.27 -0.51 4.01 4.09 1pahA1 GLY 312 HA3 0.27 0.01 0.32 -0.51 4.01 4.11 1pahA1 ALA 313 H -0.01 0.47 -0.39 -0.55 8.40 7.92 1pahA1 ALA 313 HA -0.07 0.18 0.49 -0.75 4.34 4.19 1pahA1 ALA 313 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 1pahA1 PRO 314 HA 0.10 0.10 0.52 -0.51 4.44 4.65 1pahA1 PRO 314 HB2 0.25 -0.19 0.07 -0.04 2.28 2.37 1pahA1 PRO 314 HB3 0.11 0.05 0.18 -0.04 2.02 2.32 1pahA1 PRO 314 HG2 0.05 0.03 0.17 -0.04 2.03 2.23 1pahA1 PRO 314 HG3 0.02 0.20 0.19 -0.04 2.03 2.40 1pahA1 PRO 314 HD2 -0.03 -0.02 0.19 -0.04 3.68 3.79 1pahA1 PRO 314 HD3 -0.09 0.37 0.25 -0.04 3.65 4.13 1pahA1 ASP 315 H 0.09 0.20 0.20 -0.55 8.40 8.35 1pahA1 ASP 315 HA 0.09 0.07 0.38 -0.75 4.63 4.41 1pahA1 ASP 315 HB2 0.06 0.00 0.15 -0.04 2.71 2.89 1pahA1 ASP 315 HB3 0.05 -0.00 0.02 -0.04 2.70 2.73 1pahA1 GLU 316 H 0.07 0.14 -0.16 -0.55 8.60 8.11 1pahA1 GLU 316 HA -0.01 0.07 0.46 -0.75 4.29 4.06 1pahA1 GLU 316 HB2 -0.13 0.05 0.07 -0.04 2.09 2.05 1pahA1 GLU 316 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 1pahA1 GLU 316 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 1pahA1 GLU 316 HG3 -0.14 0.06 -0.03 -0.04 2.34 2.19 1pahA1 TYR 317 H 0.21 0.45 -0.31 -0.55 8.29 8.09 1pahA1 TYR 317 HA 0.11 0.10 0.69 -0.75 4.56 4.71 1pahA1 TYR 317 HB2 0.04 0.16 0.08 -0.04 3.06 3.30 1pahA1 TYR 317 HB3 0.08 0.04 -0.02 -0.04 2.98 3.03 1pahA1 TYR 317 HD2 0.04 -0.05 0.01 -0.04 7.15 7.12 1pahA1 TYR 317 HE2 -0.06 -0.00 0.00 -0.04 6.85 6.74 1pahA1 ILE 318 H 0.15 0.41 -0.11 -0.55 8.25 8.15 1pahA1 ILE 318 HA 0.13 0.10 0.37 -0.75 4.18 4.02 1pahA1 ILE 318 HB 0.08 0.12 0.12 -0.04 1.89 2.18 1pahA1 ILE 318 HG12 0.11 0.20 -0.21 -0.04 1.49 1.55 1pahA1 ILE 318 HG13 0.08 -0.10 -0.04 -0.04 1.21 1.12 1pahA1 ILE 318 HG23 0.07 -0.04 -0.24 -0.04 0.93 0.67 1pahA1 ILE 318 HD13 0.08 0.04 -0.00 -0.04 0.88 0.96 1pahA1 GLU 319 H 0.07 0.41 -0.31 -0.55 8.60 8.23 1pahA1 GLU 319 HA 0.07 -0.02 0.46 -0.75 4.29 4.04 1pahA1 GLU 319 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1pahA1 GLU 319 HB3 0.02 0.16 0.02 -0.04 1.99 2.15 1pahA1 GLU 319 HG2 0.04 -0.08 0.06 -0.04 2.34 2.32 1pahA1 GLU 319 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1pahA1 LYS 320 H 0.08 0.25 -0.29 -0.55 8.42 7.89 1pahA1 LYS 320 HA 0.09 0.26 0.55 -0.75 4.32 4.47 1pahA1 LYS 320 HB2 0.23 0.11 0.18 -0.04 1.87 2.35 1pahA1 LYS 320 HB3 0.22 -0.07 0.03 -0.04 1.79 1.93 1pahA1 LYS 320 HG2 0.04 0.08 0.01 -0.04 1.46 1.55 1pahA1 LYS 320 HG3 -0.05 0.16 0.15 -0.04 1.46 1.68 1pahA1 LYS 320 HD2 -0.50 -0.02 -0.02 -0.04 1.69 1.10 1pahA1 LYS 320 HD3 0.23 -0.01 -0.00 -0.04 1.68 1.85 1pahA1 LYS 320 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1pahA1 LYS 320 HE3 0.05 0.02 -0.07 -0.04 2.99 2.94 1pahA1 LEU 321 H 0.16 0.57 -0.20 -0.55 8.37 8.35 1pahA1 LEU 321 HA 0.08 -0.01 0.40 -0.75 4.35 4.06 1pahA1 LEU 321 HB2 0.14 0.08 0.14 -0.04 1.64 1.95 1pahA1 LEU 321 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.63 1pahA1 LEU 321 HG 0.29 0.07 -0.03 -0.04 1.64 1.93 1pahA1 LEU 321 HD13 0.14 0.03 -0.26 -0.04 0.93 0.80 1pahA1 LEU 321 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.96 1pahA1 ALA 322 H 0.12 0.62 -0.17 -0.55 8.40 8.42 1pahA1 ALA 322 HA 0.14 -0.02 0.41 -0.75 4.34 4.11 1pahA1 ALA 322 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1pahA1 THR 323 H 0.15 0.50 -0.38 -0.55 8.28 8.00 1pahA1 THR 323 HA 0.17 -0.03 0.42 -0.75 4.39 4.19 1pahA1 THR 323 HB 0.18 0.18 0.18 -0.04 4.32 4.82 1pahA1 THR 323 HG23 0.42 0.00 -0.09 -0.04 1.22 1.51 1pahA1 ILE 324 H 0.15 0.43 -0.23 -0.55 8.25 8.05 1pahA1 ILE 324 HA 0.19 0.02 0.35 -0.75 4.18 3.99 1pahA1 ILE 324 HB 0.05 0.14 0.13 -0.04 1.89 2.18 1pahA1 ILE 324 HG12 -0.13 -0.16 -0.07 -0.04 1.49 1.09 1pahA1 ILE 324 HG13 -0.06 0.15 -0.06 -0.04 1.21 1.20 1pahA1 ILE 324 HG23 0.10 -0.04 -0.16 -0.04 0.93 0.78 1pahA1 ILE 324 HD13 -0.58 0.00 -0.08 -0.04 0.88 0.18 1pahA1 TYR 325 H 0.32 0.64 -0.19 -0.55 8.29 8.52 1pahA1 TYR 325 HA 0.16 -0.09 0.38 -0.75 4.56 4.25 1pahA1 TYR 325 HB2 0.15 0.07 0.10 -0.04 3.06 3.34 1pahA1 TYR 325 HB3 0.19 0.25 0.20 -0.04 2.98 3.58 1pahA1 TYR 325 HD2 0.20 0.06 -0.13 -0.04 7.15 7.24 1pahA1 TYR 325 HE2 0.33 0.02 -0.08 -0.04 6.85 7.07 1pahA1 TRP 326 H 0.46 0.59 -0.21 -0.55 7.97 8.26 1pahA1 TRP 326 HA 0.03 -0.07 0.37 -0.75 4.62 4.21 1pahA1 TRP 326 HB2 -0.26 0.07 0.10 -0.04 3.23 3.09 1pahA1 TRP 326 HB3 -0.48 0.23 0.08 -0.04 3.23 3.03 1pahA1 TRP 326 HD1 -1.82 0.07 -0.24 -0.04 7.22 5.19 1pahA1 TRP 326 HE1 -0.65 0.01 -0.04 -0.04 10.20 9.48 1pahA1 TRP 326 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.52 1pahA1 TRP 326 HZ2 -0.15 0.15 0.05 -0.04 7.44 7.45 1pahA1 TRP 326 HZ3 0.10 -0.03 -0.03 -0.04 7.13 7.13 1pahA1 TRP 326 HH2 0.15 0.01 0.00 -0.04 7.19 7.32 1pahA1 PHE 327 H 0.34 0.48 -0.37 -0.55 8.34 8.25 1pahA1 PHE 327 HA 0.23 0.09 0.50 -0.75 4.62 4.68 1pahA1 PHE 327 HB2 0.13 0.11 0.07 -0.04 3.15 3.42 1pahA1 PHE 327 HB3 0.29 -0.12 0.11 -0.04 3.06 3.31 1pahA1 PHE 327 HD2 0.29 0.12 0.02 -0.04 7.28 7.68 1pahA1 PHE 327 HE2 0.27 0.13 -0.10 -0.04 7.38 7.64 1pahA1 PHE 327 HZ 0.32 0.13 -0.21 -0.04 7.32 7.53 1pahA1 THR 328 H 0.13 0.32 -0.65 -0.55 8.28 7.54 1pahA1 THR 328 HA 0.22 0.15 0.92 -0.75 4.39 4.93 1pahA1 THR 328 HB 0.66 -0.06 0.00 -0.04 4.32 4.88 1pahA1 THR 328 HG23 0.33 0.00 -0.17 -0.04 1.22 1.34 1pahA1 VAL 329 H 0.01 0.22 0.19 -0.55 8.24 8.11 1pahA1 VAL 329 HA 0.25 0.06 0.32 -0.75 4.13 4.00 1pahA1 VAL 329 HB -1.07 0.06 0.09 -0.04 2.12 1.17 1pahA1 VAL 329 HG13 0.10 -0.00 -0.06 -0.04 0.97 0.97 1pahA1 VAL 329 HG23 -0.12 0.00 0.06 -0.04 0.95 0.84 1pahA1 GLU 330 H -0.36 0.42 -0.13 -0.55 8.60 7.98 1pahA1 GLU 330 HA -0.51 -0.01 0.86 -0.75 4.29 3.87 1pahA1 GLU 330 HB2 -0.55 0.20 0.26 -0.04 2.09 1.96 1pahA1 GLU 330 HB3 -1.08 -0.01 -0.00 -0.04 1.99 0.86 1pahA1 GLU 330 HG2 -0.07 -0.01 -0.12 -0.04 2.34 2.09 1pahA1 GLU 330 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 1pahA1 PHE 331 H -0.29 0.43 -0.03 -0.55 8.34 7.90 1pahA1 PHE 331 HA -0.27 0.06 0.89 -0.75 4.62 4.54 1pahA1 PHE 331 HB2 -0.34 0.15 0.11 -0.04 3.15 3.03 1pahA1 PHE 331 HB3 0.12 0.00 0.20 -0.04 3.06 3.34 1pahA1 PHE 331 HD2 -0.94 0.08 -0.06 -0.04 7.28 6.32 1pahA1 PHE 331 HE2 -0.95 0.00 -0.14 -0.04 7.38 6.25 1pahA1 PHE 331 HZ -0.19 0.04 -0.10 -0.04 7.32 7.03 1pahA1 GLY 332 H -0.46 0.37 -0.16 -0.55 8.43 7.64 1pahA1 GLY 332 HA2 -0.02 0.29 0.61 -0.51 4.01 4.38 1pahA1 GLY 332 HA3 -0.78 -0.01 0.39 -0.51 4.01 3.10 1pahA1 LEU 333 H 0.08 0.53 0.46 -0.55 8.37 8.89 1pahA1 LEU 333 HA -0.04 0.16 0.94 -0.75 4.35 4.66 1pahA1 LEU 333 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1pahA1 LEU 333 HB3 0.01 -0.06 -0.08 -0.04 1.64 1.47 1pahA1 LEU 333 HG -0.12 0.02 -0.16 -0.04 1.64 1.33 1pahA1 LEU 333 HD13 -0.34 0.00 -0.14 -0.04 0.93 0.41 1pahA1 LEU 333 HD23 -0.16 0.04 -0.12 -0.04 0.89 0.62 1pahA1 CYS 334 H 0.10 0.87 0.38 -0.55 8.50 9.30 1pahA1 CYS 334 HA 0.08 0.10 0.96 -0.75 4.58 4.97 1pahA1 CYS 334 HB2 -0.20 0.03 -0.03 -0.04 2.97 2.73 1pahA1 CYS 334 HB3 0.07 -0.07 -0.22 -0.04 2.97 2.71 1pahA1 LYS 335 H -0.05 0.55 0.27 -0.55 8.42 8.63 1pahA1 LYS 335 HA -0.04 0.22 0.69 -0.75 4.32 4.43 1pahA1 LYS 335 HB2 -0.07 0.02 0.26 -0.04 1.87 2.04 1pahA1 LYS 335 HB3 -0.05 0.05 0.02 -0.04 1.79 1.76 1pahA1 LYS 335 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.36 1pahA1 LYS 335 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.27 1pahA1 LYS 335 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.62 1pahA1 LYS 335 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.59 1pahA1 LYS 335 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 1pahA1 LYS 335 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.79 1pahA1 GLN 336 H -0.06 0.90 0.16 -0.55 8.47 8.92 1pahA1 GLN 336 HA -0.09 0.03 0.74 -0.75 4.36 4.29 1pahA1 GLN 336 HB2 -0.06 0.02 -0.30 -0.04 2.15 1.77 1pahA1 GLN 336 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.90 1pahA1 GLN 336 HG2 -0.05 0.01 -0.16 -0.04 2.40 2.17 1pahA1 GLN 336 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 1pahA1 GLN 336 HE21 0.09 0.12 -0.02 -0.04 6.97 7.11 1pahA1 GLN 336 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1pahA1 GLY 337 H -0.08 0.12 0.13 -0.55 8.43 8.05 1pahA1 GLY 337 HA2 -0.06 0.04 0.37 -0.51 4.01 3.84 1pahA1 GLY 337 HA3 -0.06 0.05 0.57 -0.51 4.01 4.07 1pahA1 ASP 338 H -0.04 0.14 0.22 -0.55 8.40 8.17 1pahA1 ASP 338 HA -0.04 0.19 0.83 -0.75 4.63 4.85 1pahA1 ASP 338 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.73 1pahA1 ASP 338 HB3 -0.03 0.03 0.21 -0.04 2.70 2.86 1pahA1 SER 339 H -0.05 0.58 -0.12 -0.55 8.46 8.33 1pahA1 SER 339 HA -0.05 0.19 0.90 -0.75 4.49 4.78 1pahA1 SER 339 HB2 -0.05 -0.12 0.05 -0.04 3.95 3.78 1pahA1 SER 339 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 1pahA1 ILE 340 H -0.07 0.28 0.20 -0.55 8.25 8.11 1pahA1 ILE 340 HA -0.04 0.20 0.96 -0.75 4.18 4.54 1pahA1 ILE 340 HB -0.07 0.03 0.08 -0.04 1.89 1.89 1pahA1 ILE 340 HG12 -0.03 -0.04 -0.16 -0.04 1.49 1.22 1pahA1 ILE 340 HG13 -0.04 -0.03 -0.50 -0.04 1.21 0.59 1pahA1 ILE 340 HG23 -0.05 -0.00 -0.18 -0.04 0.93 0.66 1pahA1 ILE 340 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 1pahA1 LYS 341 H -0.03 0.62 0.31 -0.55 8.42 8.77 1pahA1 LYS 341 HA -0.08 0.33 0.85 -0.75 4.32 4.67 1pahA1 LYS 341 HB2 -0.00 -0.16 -0.09 -0.04 1.87 1.58 1pahA1 LYS 341 HB3 -0.02 0.08 -0.33 -0.04 1.79 1.48 1pahA1 LYS 341 HG2 -0.04 -0.13 -0.61 -0.04 1.46 0.63 1pahA1 LYS 341 HG3 -0.01 -0.18 -0.18 -0.04 1.46 1.05 1pahA1 LYS 341 HD2 -0.04 0.18 -0.40 -0.04 1.69 1.39 1pahA1 LYS 341 HD3 -0.09 0.21 -0.03 -0.04 1.68 1.73 1pahA1 LYS 341 HE2 -0.05 -0.16 -0.15 -0.04 2.99 2.59 1pahA1 LYS 341 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1pahA1 ALA 342 H -0.07 0.72 0.31 -0.55 8.40 8.82 1pahA1 ALA 342 HA -0.11 0.14 0.91 -0.75 4.34 4.53 1pahA1 ALA 342 HB3 -0.17 0.02 0.03 -0.04 1.41 1.25 1pahA1 TYR 343 H -0.23 0.49 0.27 -0.55 8.29 8.27 1pahA1 TYR 343 HA -0.11 0.13 0.73 -0.75 4.56 4.56 1pahA1 TYR 343 HB2 0.03 -0.05 0.07 -0.04 3.06 3.06 1pahA1 TYR 343 HB3 0.15 -0.07 -0.18 -0.04 2.98 2.85 1pahA1 TYR 343 HD2 0.02 0.00 -0.34 -0.04 7.15 6.79 1pahA1 TYR 343 HE2 0.25 0.06 -0.34 -0.04 6.85 6.79 1pahA1 GLY 344 H -0.47 0.25 0.18 -0.55 8.43 7.84 1pahA1 GLY 344 HA2 -0.49 0.21 0.23 -0.51 4.01 3.45 1pahA1 GLY 344 HA3 -0.52 -0.05 -0.01 -0.51 4.01 2.92 1pahA1 ALA 345 H -0.48 0.77 0.47 -0.55 8.40 8.61 1pahA1 ALA 345 HA -0.45 0.18 0.39 -0.75 4.34 3.70 1pahA1 ALA 345 HB3 -1.03 -0.02 -0.03 -0.04 1.41 0.28 1pahA1 GLY 346 H -0.75 0.62 0.12 -0.55 8.43 7.87 1pahA1 GLY 346 HA2 -0.18 0.02 0.39 -0.51 4.01 3.73 1pahA1 GLY 346 HA3 -1.11 0.04 0.22 -0.51 4.01 2.64 1pahA1 LEU 347 H -0.53 0.29 -0.33 -0.55 8.37 7.25 1pahA1 LEU 347 HA -0.12 0.04 0.52 -0.75 4.35 4.03 1pahA1 LEU 347 HB2 -0.28 0.12 0.04 -0.04 1.64 1.47 1pahA1 LEU 347 HB3 -0.20 0.00 -0.11 -0.04 1.64 1.29 1pahA1 LEU 347 HG -0.20 -0.04 0.00 -0.04 1.64 1.36 1pahA1 LEU 347 HD13 -0.32 0.03 -0.11 -0.04 0.93 0.49 1pahA1 LEU 347 HD23 0.07 0.01 -0.13 -0.04 0.89 0.81 1pahA1 LEU 348 H -0.27 0.59 -0.09 -0.55 8.37 8.06 1pahA1 LEU 348 HA -0.11 0.04 0.33 -0.75 4.35 3.85 1pahA1 LEU 348 HB2 -0.22 0.07 0.07 -0.04 1.64 1.52 1pahA1 LEU 348 HB3 -0.29 0.05 0.06 -0.04 1.64 1.42 1pahA1 LEU 348 HG -0.26 0.02 -0.22 -0.04 1.64 1.14 1pahA1 LEU 348 HD13 -0.20 0.01 -0.15 -0.04 0.93 0.55 1pahA1 LEU 348 HD23 -0.48 -0.00 -0.08 -0.04 0.89 0.28 1pahA1 SER 349 H -0.09 0.20 -0.72 -0.55 8.46 7.30 1pahA1 SER 349 HA 0.04 0.19 0.73 -0.75 4.49 4.70 1pahA1 SER 349 HB2 0.10 -0.14 0.00 -0.04 3.95 3.87 1pahA1 SER 349 HB3 -0.00 0.05 -0.06 -0.04 3.93 3.87 1pahA1 SER 350 H -0.04 0.48 -0.47 -0.55 8.46 7.88 1pahA1 SER 350 HA 0.07 0.14 0.89 -0.75 4.49 4.83 1pahA1 SER 350 HB2 0.06 0.16 -0.02 -0.04 3.95 4.10 1pahA1 SER 350 HB3 -0.01 0.07 0.22 -0.04 3.93 4.16 1pahA1 PHE 351 H 0.16 0.22 0.04 -0.55 8.34 8.21 1pahA1 PHE 351 HA -0.14 0.14 0.31 -0.75 4.62 4.18 1pahA1 PHE 351 HB2 -0.09 0.05 0.04 -0.04 3.15 3.12 1pahA1 PHE 351 HB3 -0.02 -0.06 0.09 -0.04 3.06 3.02 1pahA1 PHE 351 HD2 -0.11 -0.01 -0.17 -0.04 7.28 6.95 1pahA1 PHE 351 HE2 -0.11 0.06 0.00 -0.04 7.38 7.29 1pahA1 PHE 351 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.16 1pahA1 GLY 352 H 0.23 0.10 -0.08 -0.55 8.43 8.14 1pahA1 GLY 352 HA2 0.12 0.10 0.42 -0.51 4.01 4.14 1pahA1 GLY 352 HA3 0.38 0.04 0.30 -0.51 4.01 4.21 1pahA1 GLU 353 H -0.10 0.11 -0.12 -0.55 8.60 7.94 1pahA1 GLU 353 HA -1.00 0.03 0.47 -0.75 4.29 3.04 1pahA1 GLU 353 HB2 -0.31 -0.02 0.07 -0.04 2.09 1.79 1pahA1 GLU 353 HB3 -0.13 0.14 -0.02 -0.04 1.99 1.94 1pahA1 GLU 353 HG2 -0.08 0.02 0.08 -0.04 2.34 2.31 1pahA1 GLU 353 HG3 -1.67 -0.05 0.04 -0.04 2.34 0.62 1pahA1 LEU 354 H -0.19 0.53 -0.24 -0.55 8.37 7.93 1pahA1 LEU 354 HA -0.16 -0.01 0.35 -0.75 4.35 3.78 1pahA1 LEU 354 HB2 -0.18 0.42 0.10 -0.04 1.64 1.94 1pahA1 LEU 354 HB3 -0.32 0.01 0.05 -0.04 1.64 1.33 1pahA1 LEU 354 HG -0.33 -0.02 -0.21 -0.04 1.64 1.03 1pahA1 LEU 354 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.56 1pahA1 LEU 354 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.48 1pahA1 GLN 355 H -0.26 0.32 -0.28 -0.55 8.47 7.70 1pahA1 GLN 355 HA -0.09 0.11 0.49 -0.75 4.36 4.12 1pahA1 GLN 355 HB2 -0.23 0.13 0.17 -0.04 2.15 2.18 1pahA1 GLN 355 HB3 -0.11 -0.06 -0.02 -0.04 2.02 1.79 1pahA1 GLN 355 HG2 -0.46 -0.00 0.01 -0.04 2.40 1.90 1pahA1 GLN 355 HG3 -0.73 0.08 0.04 -0.04 2.39 1.73 1pahA1 GLN 355 HE21 -0.12 -0.05 -0.01 -0.04 6.97 6.74 1pahA1 GLN 355 HE22 -0.20 0.02 -0.01 -0.04 7.69 7.45 1pahA1 TYR 356 H -0.02 0.31 -0.12 -0.55 8.29 7.91 1pahA1 TYR 356 HA 0.00 0.01 0.48 -0.75 4.56 4.30 1pahA1 TYR 356 HB2 0.10 -0.04 0.06 -0.04 3.06 3.13 1pahA1 TYR 356 HB3 -0.41 0.00 0.19 -0.04 2.98 2.72 1pahA1 TYR 356 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1pahA1 TYR 356 HE2 0.18 0.08 -0.10 -0.04 6.85 6.97 1pahA1 CYS 357 H -0.05 0.70 -0.04 -0.55 8.50 8.55 1pahA1 CYS 357 HA -0.24 0.02 0.27 -0.75 4.58 3.87 1pahA1 CYS 357 HB2 -1.06 -0.05 0.03 -0.04 2.97 1.85 1pahA1 CYS 357 HB3 -0.27 0.04 0.10 -0.04 2.97 2.80 1pahA1 LEU 358 H -0.12 0.20 -0.73 -0.55 8.37 7.17 1pahA1 LEU 358 HA -0.15 0.19 0.88 -0.75 4.35 4.51 1pahA1 LEU 358 HB2 -0.15 0.05 0.05 -0.04 1.64 1.55 1pahA1 LEU 358 HB3 -0.19 -0.04 0.20 -0.04 1.64 1.56 1pahA1 LEU 358 HG -0.15 -0.05 -0.21 -0.04 1.64 1.19 1pahA1 LEU 358 HD13 -0.24 -0.01 0.13 -0.04 0.93 0.77 1pahA1 LEU 358 HD23 -0.14 0.01 -0.18 -0.04 0.89 0.54 1pahA1 SER 359 H -0.19 0.53 -0.17 -0.55 8.46 8.08 1pahA1 SER 359 HA -0.07 0.10 0.77 -0.75 4.49 4.54 1pahA1 SER 359 HB2 -0.03 -0.16 0.20 -0.04 3.95 3.92 1pahA1 SER 359 HB3 -0.04 0.16 0.16 -0.04 3.93 4.17 1pahA1 GLU 360 H -0.04 0.06 0.14 -0.55 8.60 8.21 1pahA1 GLU 360 HA -0.05 0.18 0.45 -0.75 4.29 4.11 1pahA1 GLU 360 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1pahA1 GLU 360 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.00 1pahA1 GLU 360 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 1pahA1 GLU 360 HG3 -0.01 0.07 -0.29 -0.04 2.34 2.08 1pahA1 LYS 361 H -0.06 -0.05 -0.22 -0.55 8.42 7.54 1pahA1 LYS 361 HA 0.01 0.02 0.33 -0.75 4.32 3.92 1pahA1 LYS 361 HB2 0.02 0.09 -0.02 -0.04 1.87 1.91 1pahA1 LYS 361 HB3 0.14 -0.06 0.01 -0.04 1.79 1.84 1pahA1 LYS 361 HG2 0.02 -0.15 0.08 -0.04 1.46 1.37 1pahA1 LYS 361 HG3 0.09 0.04 0.04 -0.04 1.46 1.59 1pahA1 LYS 361 HD2 0.18 0.00 -0.01 -0.04 1.69 1.81 1pahA1 LYS 361 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 1pahA1 LYS 361 HE2 0.07 -0.02 0.01 -0.04 2.99 3.00 1pahA1 LYS 361 HE3 0.12 0.02 0.02 -0.04 2.99 3.11 1pahA1 PRO 362 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1pahA1 PRO 362 HB2 0.15 0.01 -0.21 -0.04 2.28 2.19 1pahA1 PRO 362 HB3 0.01 0.02 -0.09 -0.04 2.02 1.92 1pahA1 PRO 362 HG2 -0.08 0.13 -0.12 -0.04 2.03 1.92 1pahA1 PRO 362 HG3 -0.27 -0.04 -0.08 -0.04 2.03 1.61 1pahA1 PRO 362 HD2 -0.23 0.17 -0.34 -0.04 3.68 3.23 1pahA1 PRO 362 HD3 -0.80 0.00 -0.04 -0.04 3.65 2.78 1pahA1 LYS 363 H -0.03 0.53 0.34 -0.55 8.42 8.70 1pahA1 LYS 363 HA -0.03 0.12 0.80 -0.75 4.32 4.46 1pahA1 LYS 363 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1pahA1 LYS 363 HB3 -0.05 0.09 0.26 -0.04 1.79 2.05 1pahA1 LYS 363 HG2 -0.07 -0.07 -0.08 -0.04 1.46 1.20 1pahA1 LYS 363 HG3 -0.08 0.02 -0.40 -0.04 1.46 0.96 1pahA1 LYS 363 HD2 -0.03 0.00 0.01 -0.04 1.69 1.64 1pahA1 LYS 363 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.49 1pahA1 LYS 363 HE2 -0.04 0.09 -0.01 -0.04 2.99 2.99 1pahA1 LYS 363 HE3 -0.03 0.03 0.06 -0.04 2.99 3.02 1pahA1 LEU 364 H -0.03 0.20 0.13 -0.55 8.37 8.13 1pahA1 LEU 364 HA -0.03 0.24 1.00 -0.75 4.35 4.80 1pahA1 LEU 364 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.67 1pahA1 LEU 364 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.45 1pahA1 LEU 364 HG 0.03 -0.05 -0.14 -0.04 1.64 1.45 1pahA1 LEU 364 HD13 0.10 0.07 -0.37 -0.04 0.93 0.69 1pahA1 LEU 364 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1pahA1 LEU 365 H -0.22 0.70 0.37 -0.55 8.37 8.67 1pahA1 LEU 365 HA -0.06 0.18 0.90 -0.75 4.35 4.61 1pahA1 LEU 365 HB2 -0.62 -0.03 -0.02 -0.04 1.64 0.93 1pahA1 LEU 365 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 1pahA1 LEU 365 HG -0.26 0.01 -0.25 -0.04 1.64 1.10 1pahA1 LEU 365 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 1pahA1 LEU 365 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.72 1pahA1 PRO 366 HA 0.08 0.12 0.69 -0.51 4.44 4.83 1pahA1 PRO 366 HB2 0.06 0.03 -0.05 -0.04 2.28 2.28 1pahA1 PRO 366 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1pahA1 PRO 366 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 1pahA1 PRO 366 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1pahA1 PRO 366 HD2 0.05 0.06 0.19 -0.04 3.68 3.95 1pahA1 PRO 366 HD3 0.00 0.17 0.25 -0.04 3.65 4.04 1pahA1 LEU 367 H 0.12 0.57 0.26 -0.55 8.37 8.78 1pahA1 LEU 367 HA 0.18 0.01 0.34 -0.75 4.35 4.13 1pahA1 LEU 367 HB2 0.14 0.07 -0.17 -0.04 1.64 1.64 1pahA1 LEU 367 HB3 0.06 -0.08 0.17 -0.04 1.64 1.74 1pahA1 LEU 367 HG 0.01 -0.08 -0.25 -0.04 1.64 1.27 1pahA1 LEU 367 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 1pahA1 LEU 367 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1pahA1 GLU 368 H -0.07 0.20 0.10 -0.55 8.60 8.29 1pahA1 GLU 368 HA 0.03 0.13 0.72 -0.75 4.29 4.42 1pahA1 GLU 368 HB2 0.07 0.04 0.18 -0.04 2.09 2.33 1pahA1 GLU 368 HB3 0.04 -0.11 0.09 -0.04 1.99 1.97 1pahA1 GLU 368 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 1pahA1 GLU 368 HG3 0.07 0.14 -0.46 -0.04 2.34 2.05 1pahA1 LEU 369 H 0.00 0.24 0.04 -0.55 8.37 8.11 1pahA1 LEU 369 HA -0.15 0.02 0.26 -0.75 4.35 3.74 1pahA1 LEU 369 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 1pahA1 LEU 369 HB3 -0.28 0.11 -0.04 -0.04 1.64 1.39 1pahA1 LEU 369 HG -0.19 0.03 -0.03 -0.04 1.64 1.40 1pahA1 LEU 369 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1pahA1 LEU 369 HD23 -0.03 0.04 -0.24 -0.04 0.89 0.63 1pahA1 GLU 370 H 0.08 0.05 -0.28 -0.55 8.60 7.91 1pahA1 GLU 370 HA 0.21 0.12 0.36 -0.75 4.29 4.23 1pahA1 GLU 370 HB2 0.08 -0.08 0.07 -0.04 2.09 2.12 1pahA1 GLU 370 HB3 0.07 0.05 -0.06 -0.04 1.99 2.01 1pahA1 GLU 370 HG2 0.11 0.06 0.03 -0.04 2.34 2.49 1pahA1 GLU 370 HG3 0.11 0.00 0.02 -0.04 2.34 2.43 1pahA1 LYS 371 H 0.02 0.16 -0.13 -0.55 8.42 7.91 1pahA1 LYS 371 HA 0.03 0.14 0.62 -0.75 4.32 4.36 1pahA1 LYS 371 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 1pahA1 LYS 371 HB3 0.05 0.05 0.13 -0.04 1.79 1.97 1pahA1 LYS 371 HG2 0.08 -0.00 -0.18 -0.04 1.46 1.31 1pahA1 LYS 371 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.45 1pahA1 LYS 371 HD2 0.16 0.00 -0.03 -0.04 1.69 1.79 1pahA1 LYS 371 HD3 0.37 0.01 -0.15 -0.04 1.68 1.87 1pahA1 LYS 371 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1pahA1 LYS 371 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 1pahA1 THR 372 H -0.19 0.62 0.09 -0.55 8.28 8.25 1pahA1 THR 372 HA -0.64 0.06 0.33 -0.75 4.39 3.38 1pahA1 THR 372 HB -0.30 -0.06 -0.06 -0.04 4.32 3.85 1pahA1 THR 372 HG23 -0.34 0.02 -0.17 -0.04 1.22 0.70 1pahA1 ALA 373 H -0.09 0.48 -0.32 -0.55 8.40 7.93 1pahA1 ALA 373 HA 0.04 0.04 0.28 -0.75 4.34 3.95 1pahA1 ALA 373 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1pahA1 ILE 374 H 0.03 0.27 -0.46 -0.55 8.25 7.54 1pahA1 ILE 374 HA 0.06 0.11 0.72 -0.75 4.18 4.32 1pahA1 ILE 374 HB 0.05 0.10 0.11 -0.04 1.89 2.10 1pahA1 ILE 374 HG12 0.03 -0.03 0.09 -0.04 1.49 1.54 1pahA1 ILE 374 HG13 0.03 0.01 -0.00 -0.04 1.21 1.21 1pahA1 ILE 374 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 1pahA1 ILE 374 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1pahA1 GLN 375 H 0.07 0.30 -0.24 -0.55 8.47 8.06 1pahA1 GLN 375 HA 0.09 -0.08 0.41 -0.75 4.36 4.04 1pahA1 GLN 375 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 1pahA1 GLN 375 HB3 0.09 0.10 0.06 -0.04 2.02 2.22 1pahA1 GLN 375 HG2 -0.10 -0.08 -0.05 -0.04 2.40 2.13 1pahA1 GLN 375 HG3 0.24 0.22 -0.10 -0.04 2.39 2.70 1pahA1 GLN 375 HE21 0.05 -0.05 -0.03 -0.04 6.97 6.90 1pahA1 GLN 375 HE22 0.09 0.04 -0.05 -0.04 7.69 7.73 1pahA1 ASN 376 H 0.12 0.05 0.19 -0.55 8.53 8.34 1pahA1 ASN 376 HA 0.01 0.17 0.77 -0.75 4.76 4.96 1pahA1 ASN 376 HB2 0.03 -0.05 0.11 -0.04 2.88 2.92 1pahA1 ASN 376 HB3 -0.06 -0.01 0.03 -0.04 2.79 2.71 1pahA1 ASN 376 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.98 1pahA1 ASN 376 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1pahA1 TYR 377 H -0.51 0.23 0.19 -0.55 8.29 7.65 1pahA1 TYR 377 HA 0.08 0.12 0.69 -0.75 4.56 4.71 1pahA1 TYR 377 HB2 -0.06 0.04 0.10 -0.04 3.06 3.10 1pahA1 TYR 377 HB3 0.04 0.09 -0.16 -0.04 2.98 2.92 1pahA1 TYR 377 HD2 -0.48 0.20 -0.28 -0.04 7.15 6.55 1pahA1 TYR 377 HE2 -0.78 0.01 -0.08 -0.04 6.85 5.96 1pahA1 THR 378 H 0.14 0.18 0.15 -0.55 8.28 8.20 1pahA1 THR 378 HA -0.07 0.16 0.81 -0.75 4.39 4.53 1pahA1 THR 378 HB 0.05 -0.28 0.02 -0.04 4.32 4.08 1pahA1 THR 378 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 1pahA1 VAL 379 H 0.03 0.02 0.20 -0.55 8.24 7.94 1pahA1 VAL 379 HA 0.35 0.29 0.88 -0.75 4.13 4.89 1pahA1 VAL 379 HB 0.10 0.06 0.00 -0.04 2.12 2.24 1pahA1 VAL 379 HG13 -0.06 -0.00 -0.06 -0.04 0.97 0.81 1pahA1 VAL 379 HG23 0.14 0.00 -0.04 -0.04 0.95 1.01 1pahA1 THR 380 H 0.07 -0.15 0.16 -0.55 8.28 7.81 1pahA1 THR 380 HA 0.12 0.29 0.98 -0.75 4.39 5.02 1pahA1 THR 380 HB 0.02 0.01 -0.03 -0.04 4.32 4.28 1pahA1 THR 380 HG23 0.06 0.01 0.05 -0.04 1.22 1.30 1pahA1 GLU 381 H 0.06 -0.08 0.01 -0.55 8.60 8.04 1pahA1 GLU 381 HA -0.04 0.20 0.83 -0.75 4.29 4.53 1pahA1 GLU 381 HB2 -0.02 -0.06 -0.03 -0.04 2.09 1.93 1pahA1 GLU 381 HB3 0.01 0.03 0.01 -0.04 1.99 1.99 1pahA1 GLU 381 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 1pahA1 GLU 381 HG3 -0.04 0.22 0.04 -0.04 2.34 2.51 1pahA1 PHE 382 H -0.10 0.07 0.07 -0.55 8.34 7.83 1pahA1 PHE 382 HA -0.04 0.06 0.41 -0.75 4.62 4.30 1pahA1 PHE 382 HB2 -0.42 -0.03 -0.01 -0.04 3.15 2.66 1pahA1 PHE 382 HB3 -0.55 0.15 -0.07 -0.04 3.06 2.54 1pahA1 PHE 382 HD2 -0.68 0.05 -0.12 -0.04 7.28 6.49 1pahA1 PHE 382 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.22 1pahA1 PHE 382 HZ -0.00 -0.12 -0.18 -0.04 7.32 6.98 1pahA1 GLN 383 H 0.10 0.10 0.09 -0.55 8.47 8.21 1pahA1 GLN 383 HA 0.00 0.07 0.51 -0.75 4.36 4.19 1pahA1 GLN 383 HB2 -0.56 -0.01 0.09 -0.04 2.15 1.63 1pahA1 GLN 383 HB3 -0.27 0.16 0.09 -0.04 2.02 1.96 1pahA1 GLN 383 HG2 -0.46 -0.06 0.04 -0.04 2.40 1.89 1pahA1 GLN 383 HG3 -0.32 0.05 0.05 -0.04 2.39 2.13 1pahA1 GLN 383 HE21 0.32 0.23 0.10 -0.04 6.97 7.58 1pahA1 GLN 383 HE22 -0.26 -0.02 -0.04 -0.04 7.69 7.33 1pahA1 PRO 384 HA 0.10 0.09 0.48 -0.51 4.44 4.60 1pahA1 PRO 384 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1pahA1 PRO 384 HB3 0.04 -0.00 0.08 -0.04 2.02 2.10 1pahA1 PRO 384 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1pahA1 PRO 384 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 1pahA1 PRO 384 HD2 0.05 0.07 0.28 -0.04 3.68 4.04 1pahA1 PRO 384 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 1pahA1 LEU 385 H -0.16 0.15 -0.17 -0.55 8.37 7.64 1pahA1 LEU 385 HA -0.19 0.24 0.72 -0.75 4.35 4.37 1pahA1 LEU 385 HB2 -0.17 0.12 0.10 -0.04 1.64 1.64 1pahA1 LEU 385 HB3 -0.09 -0.07 -0.29 -0.04 1.64 1.15 1pahA1 LEU 385 HG -0.11 -0.01 -0.23 -0.04 1.64 1.25 1pahA1 LEU 385 HD13 -0.48 0.00 -0.19 -0.04 0.93 0.22 1pahA1 LEU 385 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1pahA1 TYR 386 H -0.06 0.60 0.35 -0.55 8.29 8.63 1pahA1 TYR 386 HA 0.19 0.16 0.93 -0.75 4.56 5.08 1pahA1 TYR 386 HB2 -0.00 -0.02 -0.04 -0.04 3.06 2.96 1pahA1 TYR 386 HB3 0.08 0.09 0.08 -0.04 2.98 3.19 1pahA1 TYR 386 HD2 0.08 0.11 -0.03 -0.04 7.15 7.26 1pahA1 TYR 386 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 1pahA1 TYR 387 H 0.42 0.27 0.23 -0.55 8.29 8.66 1pahA1 TYR 387 HA 0.05 0.38 0.91 -0.75 4.56 5.14 1pahA1 TYR 387 HB2 0.14 0.11 0.13 -0.04 3.06 3.39 1pahA1 TYR 387 HB3 0.06 -0.12 -0.10 -0.04 2.98 2.79 1pahA1 TYR 387 HD2 -0.18 0.08 -0.26 -0.04 7.15 6.75 1pahA1 TYR 387 HE2 -0.66 0.04 -0.10 -0.04 6.85 6.09 1pahA1 VAL 388 H 0.13 0.54 0.31 -0.55 8.24 8.68 1pahA1 VAL 388 HA 0.14 0.32 0.89 -0.75 4.13 4.73 1pahA1 VAL 388 HB 0.05 -0.07 0.02 -0.04 2.12 2.07 1pahA1 VAL 388 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 1pahA1 VAL 388 HG23 0.03 0.04 -0.20 -0.04 0.95 0.78 1pahA1 ALA 389 H 0.17 0.70 0.45 -0.55 8.40 9.17 1pahA1 ALA 389 HA 0.04 0.07 0.84 -0.75 4.34 4.53 1pahA1 ALA 389 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1pahA1 GLU 390 H -0.04 0.13 0.23 -0.55 8.60 8.37 1pahA1 GLU 390 HA -0.05 0.14 0.53 -0.75 4.29 4.15 1pahA1 GLU 390 HB2 -0.05 -0.11 0.17 -0.04 2.09 2.05 1pahA1 GLU 390 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 1pahA1 GLU 390 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1pahA1 GLU 390 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1pahA1 SER 391 H -0.13 0.21 0.14 -0.55 8.46 8.13 1pahA1 SER 391 HA -0.40 0.23 0.42 -0.75 4.49 3.99 1pahA1 SER 391 HB2 -0.19 -0.02 0.18 -0.04 3.95 3.88 1pahA1 SER 391 HB3 -0.14 0.31 -0.10 -0.04 3.93 3.96 1pahA1 PHE 392 H -0.44 0.23 0.13 -0.55 8.34 7.71 1pahA1 PHE 392 HA -0.39 0.15 0.45 -0.75 4.62 4.07 1pahA1 PHE 392 HB2 -0.03 -0.06 -0.04 -0.04 3.15 2.97 1pahA1 PHE 392 HB3 -0.02 0.14 -0.20 -0.04 3.06 2.94 1pahA1 PHE 392 HD2 -0.24 -0.05 -0.06 -0.04 7.28 6.89 1pahA1 PHE 392 HE2 -0.95 0.03 -0.07 -0.04 7.38 6.35 1pahA1 PHE 392 HZ -0.25 0.06 -0.06 -0.04 7.32 7.02 1pahA1 ASN 393 H 0.01 0.08 -0.07 -0.55 8.53 8.00 1pahA1 ASN 393 HA 0.06 0.18 0.45 -0.75 4.76 4.69 1pahA1 ASN 393 HB2 -0.01 -0.06 0.09 -0.04 2.88 2.87 1pahA1 ASN 393 HB3 0.01 0.09 -0.03 -0.04 2.79 2.82 1pahA1 ASN 393 HD21 0.03 0.05 0.03 -0.04 7.03 7.09 1pahA1 ASN 393 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1pahA1 ASP 394 H -0.05 0.01 -0.31 -0.55 8.40 7.50 1pahA1 ASP 394 HA -0.01 0.12 0.40 -0.75 4.63 4.39 1pahA1 ASP 394 HB2 -0.04 0.04 0.08 -0.04 2.71 2.74 1pahA1 ASP 394 HB3 -0.07 -0.06 0.16 -0.04 2.70 2.70 1pahA1 ALA 395 H -0.14 0.43 -0.12 -0.55 8.40 8.03 1pahA1 ALA 395 HA -0.08 0.01 0.41 -0.75 4.34 3.93 1pahA1 ALA 395 HB3 -0.59 0.03 0.11 -0.04 1.41 0.91 1pahA1 LYS 396 H -0.03 0.49 -0.26 -0.55 8.42 8.07 1pahA1 LYS 396 HA 0.37 0.06 0.44 -0.75 4.32 4.43 1pahA1 LYS 396 HB2 0.21 -0.01 0.10 -0.04 1.87 2.13 1pahA1 LYS 396 HB3 0.09 0.10 0.18 -0.04 1.79 2.12 1pahA1 LYS 396 HG2 0.10 -0.02 -0.32 -0.04 1.46 1.17 1pahA1 LYS 396 HG3 0.13 0.05 -0.02 -0.04 1.46 1.58 1pahA1 LYS 396 HD2 0.07 0.06 -0.10 -0.04 1.69 1.68 1pahA1 LYS 396 HD3 0.10 -0.05 -0.14 -0.04 1.68 1.55 1pahA1 LYS 396 HE2 0.06 -0.03 0.01 -0.04 2.99 3.00 1pahA1 LYS 396 HE3 0.06 0.00 -0.08 -0.04 2.99 2.93 1pahA1 GLU 397 H 0.05 0.45 -0.15 -0.55 8.60 8.41 1pahA1 GLU 397 HA 0.06 0.05 0.47 -0.75 4.29 4.11 1pahA1 GLU 397 HB2 0.03 0.10 0.25 -0.04 2.09 2.43 1pahA1 GLU 397 HB3 0.03 -0.03 0.01 -0.04 1.99 1.97 1pahA1 GLU 397 HG2 0.03 0.04 0.04 -0.04 2.34 2.42 1pahA1 GLU 397 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1pahA1 LYS 398 H 0.05 0.52 -0.10 -0.55 8.42 8.34 1pahA1 LYS 398 HA 0.08 0.01 0.41 -0.75 4.32 4.06 1pahA1 LYS 398 HB2 0.05 0.15 0.19 -0.04 1.87 2.22 1pahA1 LYS 398 HB3 0.06 -0.10 -0.01 -0.04 1.79 1.70 1pahA1 LYS 398 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 1pahA1 LYS 398 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1pahA1 LYS 398 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.49 1pahA1 LYS 398 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1pahA1 LYS 398 HE2 0.02 0.17 0.07 -0.04 2.99 3.20 1pahA1 LYS 398 HE3 0.03 -0.04 0.06 -0.04 2.99 3.00 1pahA1 VAL 399 H 0.15 0.46 -0.26 -0.55 8.24 8.04 1pahA1 VAL 399 HA 0.16 -0.01 0.43 -0.75 4.13 3.95 1pahA1 VAL 399 HB 0.18 0.14 0.13 -0.04 2.12 2.53 1pahA1 VAL 399 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.75 1pahA1 VAL 399 HG23 0.30 0.07 -0.00 -0.04 0.95 1.28 1pahA1 ARG 400 H 0.11 0.58 -0.06 -0.55 8.46 8.54 1pahA1 ARG 400 HA 0.07 0.05 0.38 -0.75 4.34 4.09 1pahA1 ARG 400 HB2 0.07 0.12 0.26 -0.04 1.90 2.32 1pahA1 ARG 400 HB3 0.06 0.00 0.08 -0.04 1.80 1.90 1pahA1 ARG 400 HG2 0.04 -0.00 0.02 -0.04 1.67 1.68 1pahA1 ARG 400 HG3 0.05 0.01 0.07 -0.04 1.67 1.75 1pahA1 ARG 400 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1pahA1 ARG 400 HD3 0.04 -0.03 0.01 -0.04 3.22 3.19 1pahA1 ASN 401 H 0.09 0.52 -0.14 -0.55 8.53 8.46 1pahA1 ASN 401 HA 0.04 0.04 0.40 -0.75 4.76 4.49 1pahA1 ASN 401 HB2 0.10 0.05 0.16 -0.04 2.88 3.14 1pahA1 ASN 401 HB3 0.06 -0.04 0.02 -0.04 2.79 2.78 1pahA1 ASN 401 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 1pahA1 ASN 401 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.68 1pahA1 PHE 402 H 0.24 0.54 -0.11 -0.55 8.34 8.46 1pahA1 PHE 402 HA 0.04 -0.03 0.37 -0.75 4.62 4.24 1pahA1 PHE 402 HB2 0.06 -0.07 0.13 -0.04 3.15 3.22 1pahA1 PHE 402 HB3 0.07 0.11 0.19 -0.04 3.06 3.38 1pahA1 PHE 402 HD2 0.07 -0.01 -0.20 -0.04 7.28 7.10 1pahA1 PHE 402 HE2 0.12 0.02 -0.12 -0.04 7.38 7.36 1pahA1 PHE 402 HZ 0.15 -0.00 -0.07 -0.04 7.32 7.35 1pahA1 ALA 403 H 0.19 0.74 -0.15 -0.55 8.40 8.63 1pahA1 ALA 403 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 1pahA1 ALA 403 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1pahA1 ALA 404 H -0.01 0.35 -0.50 -0.55 8.40 7.69 1pahA1 ALA 404 HA -0.07 0.02 0.44 -0.75 4.34 3.99 1pahA1 ALA 404 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 1pahA1 THR 405 H -0.22 0.52 -0.36 -0.55 8.28 7.67 1pahA1 THR 405 HA -0.15 0.09 0.65 -0.75 4.39 4.23 1pahA1 THR 405 HB -0.15 -0.11 0.13 -0.04 4.32 4.15 1pahA1 THR 405 HG23 -0.14 0.00 0.02 -0.04 1.22 1.06 1pahA1 ILE 406 H -0.27 0.50 -0.27 -0.55 8.25 7.67 1pahA1 ILE 406 HA -0.85 0.02 0.64 -0.75 4.18 3.24 1pahA1 ILE 406 HB -0.24 0.17 0.19 -0.04 1.89 1.96 1pahA1 ILE 406 HG12 -0.22 -0.11 -0.01 -0.04 1.49 1.11 1pahA1 ILE 406 HG13 -0.27 0.03 0.04 -0.04 1.21 0.97 1pahA1 ILE 406 HG23 -0.40 -0.01 -0.17 -0.04 0.93 0.31 1pahA1 ILE 406 HD13 0.09 -0.02 0.01 -0.04 0.88 0.93 1pahA1 PRO 407 HA -0.19 0.06 0.43 -0.51 4.44 4.23 1pahA1 PRO 407 HB2 -0.11 -0.01 0.17 -0.04 2.28 2.29 1pahA1 PRO 407 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.99 1pahA1 PRO 407 HG2 -0.25 -0.02 0.20 -0.04 2.03 1.93 1pahA1 PRO 407 HG3 -0.06 -0.04 0.14 -0.04 2.03 2.03 1pahA1 PRO 407 HD2 -1.62 -0.01 0.27 -0.04 3.68 2.28 1pahA1 PRO 407 HD3 -0.52 0.26 0.30 -0.04 3.65 3.65 1pahA1 ARG 408 H -0.24 0.41 0.37 -0.55 8.46 8.45 1pahA1 ARG 408 HA -0.32 0.20 0.90 -0.75 4.34 4.36 1pahA1 ARG 408 HB2 -0.36 0.13 0.11 -0.04 1.90 1.74 1pahA1 ARG 408 HB3 -0.81 -0.05 0.03 -0.04 1.80 0.92 1pahA1 ARG 408 HG2 -0.38 0.13 -0.08 -0.04 1.67 1.30 1pahA1 ARG 408 HG3 -0.28 -0.10 -0.29 -0.04 1.67 0.95 1pahA1 ARG 408 HD2 -0.60 -0.08 -0.11 -0.04 3.22 2.39 1pahA1 ARG 408 HD3 -0.21 0.04 -0.37 -0.04 3.22 2.65 1pahA1 PRO 409 HA -0.07 0.06 0.44 -0.51 4.44 4.36 1pahA1 PRO 409 HB2 0.12 -0.03 0.08 -0.04 2.28 2.41 1pahA1 PRO 409 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1pahA1 PRO 409 HG2 0.23 0.01 -0.03 -0.04 2.03 2.20 1pahA1 PRO 409 HG3 0.09 0.02 0.01 -0.04 2.03 2.10 1pahA1 PRO 409 HD2 -0.39 0.20 0.21 -0.04 3.68 3.66 1pahA1 PRO 409 HD3 -0.12 0.17 0.11 -0.04 3.65 3.76 1pahA1 PHE 410 H -0.71 0.25 -0.63 -0.55 8.34 6.69 1pahA1 PHE 410 HA 0.00 0.12 0.59 -0.75 4.62 4.57 1pahA1 PHE 410 HB2 0.03 -0.09 0.05 -0.04 3.15 3.10 1pahA1 PHE 410 HB3 0.03 0.02 -0.20 -0.04 3.06 2.87 1pahA1 PHE 410 HD2 0.03 -0.01 -0.50 -0.04 7.28 6.76 1pahA1 PHE 410 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.17 1pahA1 PHE 410 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 1pahA1 SER 411 H 0.25 0.43 0.21 -0.55 8.46 8.80 1pahA1 SER 411 HA 0.06 0.22 0.88 -0.75 4.49 4.89 1pahA1 SER 411 HB2 0.03 0.01 -0.04 -0.04 3.95 3.91 1pahA1 SER 411 HB3 0.06 -0.08 0.06 -0.04 3.93 3.94 1pahA1 VAL 412 H 0.06 0.22 0.18 -0.55 8.24 8.15 1pahA1 VAL 412 HA 0.07 0.33 1.11 -0.75 4.13 4.88 1pahA1 VAL 412 HB -0.02 -0.07 -0.00 -0.04 2.12 1.99 1pahA1 VAL 412 HG13 0.05 0.00 -0.20 -0.04 0.97 0.78 1pahA1 VAL 412 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.88 1pahA1 ARG 413 H 0.01 0.33 0.31 -0.55 8.46 8.56 1pahA1 ARG 413 HA 0.01 0.12 0.69 -0.75 4.34 4.41 1pahA1 ARG 413 HB2 0.02 0.07 -0.15 -0.04 1.90 1.79 1pahA1 ARG 413 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1pahA1 ARG 413 HG2 0.01 0.15 -0.08 -0.04 1.67 1.70 1pahA1 ARG 413 HG3 0.01 0.00 0.09 -0.04 1.67 1.74 1pahA1 ARG 413 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1pahA1 ARG 413 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 1pahA1 TYR 414 H 0.07 0.18 0.17 -0.55 8.29 8.16 1pahA1 TYR 414 HA -0.15 0.22 0.96 -0.75 4.56 4.84 1pahA1 TYR 414 HB2 -0.23 0.06 0.01 -0.04 3.06 2.86 1pahA1 TYR 414 HB3 -0.14 -0.03 0.09 -0.04 2.98 2.86 1pahA1 TYR 414 HD2 -0.28 -0.03 -0.24 -0.04 7.15 6.56 1pahA1 TYR 414 HE2 -0.10 0.01 -0.28 -0.04 6.85 6.43 1pahA1 ASP 415 H -0.56 0.71 0.27 -0.55 8.40 8.27 1pahA1 ASP 415 HA -0.17 0.23 0.93 -0.75 4.63 4.86 1pahA1 ASP 415 HB2 -0.09 0.09 0.01 -0.04 2.71 2.68 1pahA1 ASP 415 HB3 -0.18 -0.02 0.24 -0.04 2.70 2.69 1pahA1 PRO 416 HA -0.38 0.13 0.36 -0.51 4.44 4.04 1pahA1 PRO 416 HB2 -0.30 0.06 -0.03 -0.04 2.28 1.97 1pahA1 PRO 416 HB3 -0.09 0.11 0.06 -0.04 2.02 2.07 1pahA1 PRO 416 HG2 -0.38 -0.01 0.07 -0.04 2.03 1.68 1pahA1 PRO 416 HG3 -0.13 0.09 0.05 -0.04 2.03 2.00 1pahA1 PRO 416 HD2 -0.13 0.05 0.25 -0.04 3.68 3.82 1pahA1 PRO 416 HD3 -0.16 0.33 0.00 -0.04 3.65 3.79 1pahA1 TYR 417 H -0.12 0.06 -0.28 -0.55 8.29 7.40 1pahA1 TYR 417 HA -0.05 0.12 0.39 -0.75 4.56 4.26 1pahA1 TYR 417 HB2 -0.08 -0.06 0.06 -0.04 3.06 2.93 1pahA1 TYR 417 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.91 1pahA1 TYR 417 HD2 -0.05 0.01 0.03 -0.04 7.15 7.10 1pahA1 TYR 417 HE2 -0.02 0.01 0.00 -0.04 6.85 6.80 1pahA1 THR 418 H -0.04 0.08 -0.15 -0.55 8.28 7.62 1pahA1 THR 418 HA 0.01 0.23 0.86 -0.75 4.39 4.74 1pahA1 THR 418 HB -0.01 0.00 0.05 -0.04 4.32 4.33 1pahA1 THR 418 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1pahA1 GLN 419 H -0.22 0.44 0.01 -0.55 8.47 8.15 1pahA1 GLN 419 HA -0.24 0.05 0.28 -0.75 4.36 3.70 1pahA1 GLN 419 HB2 0.06 0.09 0.24 -0.04 2.15 2.50 1pahA1 GLN 419 HB3 0.19 -0.08 0.18 -0.04 2.02 2.27 1pahA1 GLN 419 HG2 0.02 0.16 -0.08 -0.04 2.40 2.46 1pahA1 GLN 419 HG3 0.01 -0.01 -0.59 -0.04 2.39 1.76 1pahA1 GLN 419 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.98 1pahA1 GLN 419 HE22 0.09 0.09 -0.00 -0.04 7.69 7.83 1pahA1 ARG 420 H -0.28 0.20 0.13 -0.55 8.46 7.95 1pahA1 ARG 420 HA 0.19 0.23 1.06 -0.75 4.34 5.06 1pahA1 ARG 420 HB2 -0.04 -0.14 -0.09 -0.04 1.90 1.60 1pahA1 ARG 420 HB3 0.01 0.11 -0.10 -0.04 1.80 1.78 1pahA1 ARG 420 HG2 0.06 0.05 0.13 -0.04 1.67 1.87 1pahA1 ARG 420 HG3 0.02 0.07 -0.22 -0.04 1.67 1.50 1pahA1 ARG 420 HD2 0.01 0.04 -0.02 -0.04 3.22 3.22 1pahA1 ARG 420 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1pahA1 ILE 421 H 0.13 0.74 0.32 -0.55 8.25 8.89 1pahA1 ILE 421 HA 0.03 0.18 0.81 -0.75 4.18 4.44 1pahA1 ILE 421 HB 0.13 -0.03 0.20 -0.04 1.89 2.16 1pahA1 ILE 421 HG12 -0.27 -0.08 -0.23 -0.04 1.49 0.86 1pahA1 ILE 421 HG13 -0.08 0.11 -0.10 -0.04 1.21 1.10 1pahA1 ILE 421 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 1pahA1 ILE 421 HD13 -0.25 -0.00 -0.20 -0.04 0.88 0.39 1pahA1 GLU 422 H 0.00 1.03 0.43 -0.55 8.60 9.52 1pahA1 GLU 422 HA -0.00 0.09 0.82 -0.75 4.29 4.45 1pahA1 GLU 422 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 1pahA1 GLU 422 HB3 -0.00 0.00 -0.09 -0.04 1.99 1.86 1pahA1 GLU 422 HG2 -0.02 0.01 -0.28 -0.04 2.34 2.00 1pahA1 GLU 422 HG3 -0.02 -0.02 -0.13 -0.04 2.34 2.12 1pahA1 VAL 423 H -0.02 0.15 0.11 -0.55 8.24 7.94 1pahA1 VAL 423 HA 0.00 0.31 0.85 -0.75 4.13 4.53 1pahA1 VAL 423 HB -0.08 -0.06 0.15 -0.04 2.12 2.09 1pahA1 VAL 423 HG13 -0.29 -0.00 -0.14 -0.04 0.97 0.49 1pahA1 VAL 423 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.73 1pahA1 LEU 424 H 0.09 0.94 0.27 -0.55 8.37 9.12 1pahA1 LEU 424 HA 0.04 0.20 0.72 -0.75 4.35 4.56 1pahA1 LEU 424 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 1pahA1 LEU 424 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 1pahA1 LEU 424 HG 0.05 0.24 -0.15 -0.04 1.64 1.74 1pahA1 LEU 424 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 1pahA1 LEU 424 HD23 0.02 -0.02 -0.32 -0.04 0.89 0.53