============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TRP 19 1.040 2.421 81.250 38.669 -99.200 -91.000 TRP6 19 1.020 4.263 82.361 37.699 -99.200 -91.000 HIS 21 0.900 -1.102 91.043 39.331 -99.200 -91.000 PHE 30 1.000 -4.478 87.645 37.096 -99.200 -91.000 TRP 45 1.040 3.983 95.176 34.214 -99.200 -91.000 TRP6 45 1.020 2.574 94.697 36.054 -99.200 -91.000 TRP 46 1.040 0.567 92.167 27.377 -99.200 -91.000 TRP6 46 1.020 0.278 89.875 26.771 -99.200 -91.000 TRP 47 1.040 -6.764 98.219 30.608 -99.200 -91.000 TRP6 47 1.020 -6.169 99.605 32.433 -99.200 -91.000 TRP 56 1.040 -1.688 99.598 33.423 -99.200 -91.000 TRP6 56 1.020 -1.318 99.472 31.086 -99.200 -91.000 PHE 57 1.000 -3.145 90.783 32.103 -99.200 -91.000 PHE 61 1.000 2.206 87.002 37.941 -99.200 -91.000 TYR 91 0.840 9.813 73.353 31.124 -99.200 -91.000 HIS 94 0.900 12.653 78.862 27.334 -99.200 -91.000 TYR 102 0.840 22.607 81.507 32.562 -99.200 -91.000 PHE 112 1.000 28.285 81.022 40.539 -99.200 -91.000 PHE 121 1.000 22.196 77.520 38.378 -99.200 -91.000 TYR 128 0.840 18.238 69.319 29.895 -99.200 -91.000 PHE 134 1.000 5.375 65.021 29.788 -99.200 -91.000 PHE 142 1.000 1.527 65.361 16.259 -99.200 -91.000 HIS 148 0.900 -8.688 64.085 14.494 -99.200 -91.000 PHE 156 1.000 0.488 66.090 30.385 -99.200 -91.000 HIS 159 0.900 6.871 60.723 32.022 -99.200 -91.000 PHE 163 1.000 4.440 66.183 34.666 -99.200 -91.000 TYR 166 0.840 8.088 70.772 37.070 -99.200 -91.000 TYR 169 0.840 13.145 75.215 39.865 -99.200 -91.000 HIS 173 0.900 11.599 80.949 41.652 -99.200 -91.000 TYR 189 0.840 29.399 86.045 42.084 -99.200 -91.000 TYR 191 0.840 31.603 93.331 34.879 -99.200 -91.000 PHE 192 1.000 30.175 82.592 35.616 -99.200 -91.000 PHE 193 1.000 25.160 84.449 37.097 -99.200 -91.000 PHE 209 1.000 17.246 81.354 29.873 -99.200 -91.000 TYR 220 0.840 3.084 70.563 32.272 -99.200 -91.000 TYR 230 0.840 -12.088 73.344 22.256 -99.200 -91.000 HIS 232 0.900 -13.980 63.649 19.442 -99.200 -91.000 HIS 235 0.900 -9.799 61.239 21.699 -99.200 -91.000 PHE 238 1.000 -14.244 62.727 28.759 -99.200 -91.000 HIS 246 0.900 -8.192 64.461 41.018 -99.200 -91.000 TRP 270 1.040 -0.486 99.279 49.776 -99.200 -91.000 TRP6 270 1.020 -1.956 99.589 51.604 -99.200 -91.000 TRP 277 1.040 1.463 102.161 59.246 -99.200 -91.000 TRP6 277 1.020 -0.219 101.245 57.864 -99.200 -91.000 TYR 291 0.840 -13.336 94.165 46.780 -99.200 -91.000 PHE 309 1.000 -12.838 102.868 54.031 -99.200 -91.000 PHE 310 1.000 -6.006 100.255 49.822 -99.200 -91.000 PHE 312 1.000 -4.321 94.833 54.042 -99.200 -91.000 HIS 314 0.900 -7.658 88.181 61.893 -99.200 -91.000 TYR 318 0.840 -10.189 105.203 57.874 -99.200 -91.000 TYR 330 0.840 0.005 112.135 51.554 -99.200 -91.000 TYR 331 0.840 -3.045 104.755 59.035 -99.200 -91.000 PHE 347 1.000 -17.227 97.856 58.644 -99.200 -91.000 HIS 350 0.900 -19.055 101.649 68.809 -99.200 -91.000 HIS 352 0.900 -16.814 102.401 62.800 -99.200 -91.000 TRP 365 1.040 -16.470 97.577 49.022 -99.200 -91.000 TRP6 365 1.020 -14.543 97.305 50.366 -99.200 -91.000 PHE 369 1.000 -16.792 94.791 54.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx1A1 LEU 114 HA 0.03 0.05 0.19 -0.75 4.35 3.86 2dx1A1 LEU 114 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 2dx1A1 LEU 114 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 2dx1A1 LEU 114 HG 0.06 0.04 0.04 -0.04 1.64 1.74 2dx1A1 LEU 114 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 2dx1A1 LEU 114 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 2dx1A1 ALA 115 H 0.00 0.32 0.11 -0.55 8.40 8.28 2dx1A1 ALA 115 HA -0.01 0.06 0.45 -0.75 4.34 4.08 2dx1A1 ALA 115 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 2dx1A1 ILE 116 H -0.05 0.19 -0.49 -0.55 8.25 7.36 2dx1A1 ILE 116 HA -0.08 0.03 0.32 -0.75 4.18 3.70 2dx1A1 ILE 116 HB -0.25 0.08 -0.10 -0.04 1.89 1.58 2dx1A1 ILE 116 HG12 -0.09 0.07 -0.05 -0.04 1.49 1.38 2dx1A1 ILE 116 HG13 -0.05 -0.00 -0.04 -0.04 1.21 1.08 2dx1A1 ILE 116 HG23 -0.29 0.01 -0.11 -0.04 0.93 0.49 2dx1A1 ILE 116 HD13 -0.00 -0.04 -0.00 -0.04 0.88 0.80 2dx1A1 ASN 117 H -0.08 0.45 -0.40 -0.55 8.53 7.95 2dx1A1 ASN 117 HA -0.12 0.04 0.27 -0.75 4.76 4.20 2dx1A1 ASN 117 HB2 -0.04 -0.04 0.06 -0.04 2.88 2.83 2dx1A1 ASN 117 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.67 2dx1A1 ASN 117 HD21 -0.04 0.05 0.01 -0.04 7.03 7.02 2dx1A1 ASN 117 HD22 -0.12 -0.05 -0.05 -0.04 7.74 7.48 2dx1A1 GLU 118 H -0.04 0.28 -0.24 -0.55 8.60 8.05 2dx1A1 GLU 118 HA -0.03 0.11 0.59 -0.75 4.29 4.21 2dx1A1 GLU 118 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2dx1A1 GLU 118 HB3 -0.02 0.06 0.04 -0.04 1.99 2.02 2dx1A1 GLU 118 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2dx1A1 GLU 118 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 2dx1A1 LEU 119 H -0.04 0.32 -0.04 -0.55 8.37 8.07 2dx1A1 LEU 119 HA -0.02 -0.00 0.40 -0.75 4.35 3.96 2dx1A1 LEU 119 HB2 -0.05 0.10 0.05 -0.04 1.64 1.70 2dx1A1 LEU 119 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 2dx1A1 LEU 119 HG -0.03 0.14 0.03 -0.04 1.64 1.74 2dx1A1 LEU 119 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2dx1A1 LEU 119 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2dx1A1 ILE 120 H -0.06 0.41 -0.28 -0.55 8.25 7.77 2dx1A1 ILE 120 HA -0.03 0.25 0.44 -0.75 4.18 4.08 2dx1A1 ILE 120 HB -0.04 0.00 0.10 -0.04 1.89 1.90 2dx1A1 ILE 120 HG12 -0.09 0.22 0.06 -0.04 1.49 1.63 2dx1A1 ILE 120 HG13 -0.06 0.03 -0.08 -0.04 1.21 1.06 2dx1A1 ILE 120 HG23 -0.09 0.03 0.04 -0.04 0.93 0.86 2dx1A1 ILE 120 HD13 -0.11 -0.02 -0.01 -0.04 0.88 0.69 2dx1A1 SER 121 H -0.04 0.21 -0.32 -0.55 8.46 7.77 2dx1A1 SER 121 HA -0.02 0.07 0.52 -0.75 4.49 4.31 2dx1A1 SER 121 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.90 2dx1A1 SER 121 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 2dx1A1 ASP 122 H -0.02 0.46 -0.08 -0.55 8.40 8.21 2dx1A1 ASP 122 HA -0.01 0.05 0.50 -0.75 4.63 4.41 2dx1A1 ASP 122 HB2 -0.02 0.03 0.12 -0.04 2.71 2.81 2dx1A1 ASP 122 HB3 -0.01 -0.05 0.10 -0.04 2.70 2.70 2dx1A1 GLY 123 H -0.02 0.21 -0.71 -0.55 8.43 7.36 2dx1A1 GLY 123 HA2 -0.01 0.09 0.24 -0.51 4.01 3.82 2dx1A1 GLY 123 HA3 -0.01 0.08 0.70 -0.51 4.01 4.27 2dx1A1 SER 124 H -0.01 0.10 -0.14 -0.55 8.46 7.86 2dx1A1 SER 124 HA -0.01 -0.04 0.31 -0.75 4.49 4.00 2dx1A1 SER 124 HB2 -0.02 0.04 0.01 -0.04 3.95 3.94 2dx1A1 SER 124 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 2dx1A1 VAL 125 H -0.01 0.05 0.10 -0.55 8.24 7.83 2dx1A1 VAL 125 HA -0.00 0.21 0.65 -0.75 4.13 4.23 2dx1A1 VAL 125 HB -0.00 -0.08 0.17 -0.04 2.12 2.17 2dx1A1 VAL 125 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 2dx1A1 VAL 125 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 2dx1A1 VAL 126 H -0.01 0.36 0.10 -0.55 8.24 8.14 2dx1A1 VAL 126 HA -0.01 0.07 0.75 -0.75 4.13 4.19 2dx1A1 VAL 126 HB -0.02 0.16 0.14 -0.04 2.12 2.36 2dx1A1 VAL 126 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2dx1A1 VAL 126 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.73 2dx1A1 CYS 127 H -0.00 0.15 0.20 -0.55 8.50 8.30 2dx1A1 CYS 127 HA -0.02 0.27 0.99 -0.75 4.58 5.07 2dx1A1 CYS 127 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.96 2dx1A1 CYS 127 HB3 -0.03 0.04 0.03 -0.04 2.97 2.97 2dx1A1 ALA 128 H -0.06 0.49 0.37 -0.55 8.40 8.64 2dx1A1 ALA 128 HA -0.02 -0.01 0.83 -0.75 4.34 4.38 2dx1A1 ALA 128 HB3 0.01 0.00 -0.20 -0.04 1.41 1.18 2dx1A1 GLU 129 H -0.09 0.63 0.33 -0.55 8.60 8.92 2dx1A1 GLU 129 HA -0.18 0.28 0.90 -0.75 4.29 4.54 2dx1A1 GLU 129 HB2 -0.10 -0.04 0.01 -0.04 2.09 1.92 2dx1A1 GLU 129 HB3 -0.10 0.09 -0.07 -0.04 1.99 1.87 2dx1A1 GLU 129 HG2 -0.09 0.07 -0.13 -0.04 2.34 2.14 2dx1A1 GLU 129 HG3 -0.07 -0.15 -0.56 -0.04 2.34 1.52 2dx1A1 ALA 130 H -0.26 0.59 0.14 -0.55 8.40 8.33 2dx1A1 ALA 130 HA -0.21 0.14 0.67 -0.75 4.34 4.19 2dx1A1 ALA 130 HB3 -0.29 0.05 0.02 -0.04 1.41 1.15 2dx1A1 LEU 131 H -0.16 0.56 0.33 -0.55 8.37 8.54 2dx1A1 LEU 131 HA -0.14 0.13 0.75 -0.75 4.35 4.34 2dx1A1 LEU 131 HB2 -0.47 0.01 -0.17 -0.04 1.64 0.97 2dx1A1 LEU 131 HB3 -0.30 -0.05 -0.08 -0.04 1.64 1.18 2dx1A1 LEU 131 HG -0.45 0.19 -0.32 -0.04 1.64 1.01 2dx1A1 LEU 131 HD13 -1.78 0.02 -0.16 -0.04 0.93 -1.03 2dx1A1 LEU 131 HD23 -0.46 0.01 -0.26 -0.04 0.89 0.14 2dx1A1 TRP 132 H 0.08 0.28 0.10 -0.55 7.97 7.88 2dx1A1 TRP 132 HA -0.04 0.16 0.85 -0.75 4.62 4.84 2dx1A1 TRP 132 HB2 -0.44 -0.01 -0.01 -0.04 3.23 2.73 2dx1A1 TRP 132 HB3 -0.22 0.07 0.10 -0.04 3.23 3.13 2dx1A1 TRP 132 HD1 -0.11 0.11 0.04 -0.04 7.22 7.22 2dx1A1 TRP 132 HE1 -0.12 0.13 -0.08 -0.04 10.20 10.09 2dx1A1 TRP 132 HE3 -2.08 -0.02 -0.08 -0.04 7.59 5.37 2dx1A1 TRP 132 HZ2 -0.13 -0.10 -0.51 -0.04 7.44 6.65 2dx1A1 TRP 132 HZ3 -0.33 -0.07 -0.13 -0.04 7.13 6.55 2dx1A1 TRP 132 HH2 -0.13 -0.03 -0.07 -0.04 7.19 6.92 2dx1A1 ASP 133 H 0.22 0.13 0.13 -0.55 8.40 8.33 2dx1A1 ASP 133 HA 0.23 0.04 0.54 -0.75 4.63 4.69 2dx1A1 ASP 133 HB2 0.08 -0.01 0.13 -0.04 2.71 2.87 2dx1A1 ASP 133 HB3 0.05 0.10 -0.02 -0.04 2.70 2.78 2dx1A1 HIS 134 H -0.19 0.79 0.28 -0.55 8.41 8.75 2dx1A1 HIS 134 HA 0.10 0.14 0.87 -0.75 4.63 4.98 2dx1A1 HIS 134 HB2 -0.98 0.02 -0.05 -0.04 3.26 2.22 2dx1A1 HIS 134 HB3 -1.38 -0.15 0.18 -0.04 3.20 1.81 2dx1A1 HIS 134 HD2 -0.33 -0.03 0.04 -0.04 6.97 6.60 2dx1A1 HIS 134 HE1 0.21 -0.03 -0.15 -0.04 7.75 7.74 2dx1A1 VAL 135 H -0.14 0.20 0.05 -0.55 8.24 7.79 2dx1A1 VAL 135 HA -0.24 0.19 0.91 -0.75 4.13 4.24 2dx1A1 VAL 135 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 2dx1A1 VAL 135 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.66 2dx1A1 VAL 135 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 2dx1A1 THR 136 H -0.24 0.30 0.01 -0.55 8.28 7.79 2dx1A1 THR 136 HA -0.14 0.13 0.49 -0.75 4.39 4.12 2dx1A1 THR 136 HB -0.36 0.05 -0.49 -0.04 4.32 3.47 2dx1A1 THR 136 HG23 -0.17 0.00 -0.51 -0.04 1.22 0.50 2dx1A1 ASP 138 HA 0.19 -0.04 0.25 -0.75 4.63 4.28 2dx1A1 ASP 138 HB2 0.11 0.07 0.06 -0.04 2.71 2.90 2dx1A1 ASP 138 HB3 0.09 0.01 0.06 -0.04 2.70 2.81 2dx1A1 ASP 139 H 0.15 0.12 0.08 -0.55 8.40 8.21 2dx1A1 ASP 139 HA -0.01 0.19 0.36 -0.75 4.63 4.43 2dx1A1 ASP 139 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2dx1A1 ASP 139 HB3 0.07 0.00 0.11 -0.04 2.70 2.84 2dx1A1 GLN 140 H 0.14 -0.02 -0.57 -0.55 8.47 7.48 2dx1A1 GLN 140 HA 0.19 0.19 0.74 -0.75 4.36 4.72 2dx1A1 GLN 140 HB2 0.26 -0.01 -0.06 -0.04 2.15 2.31 2dx1A1 GLN 140 HB3 0.50 -0.03 0.07 -0.04 2.02 2.52 2dx1A1 GLN 140 HG2 0.18 -0.06 -0.11 -0.04 2.40 2.37 2dx1A1 GLN 140 HG3 0.24 -0.03 -0.04 -0.04 2.39 2.52 2dx1A1 GLN 140 HE21 0.28 0.02 -0.01 -0.04 6.97 7.22 2dx1A1 GLN 140 HE22 0.34 -0.04 0.00 -0.04 7.69 7.95 2dx1A1 GLU 141 H 0.11 0.55 -0.17 -0.55 8.60 8.54 2dx1A1 GLU 141 HA 0.28 -0.00 0.88 -0.75 4.29 4.70 2dx1A1 GLU 141 HB2 0.14 0.11 -0.08 -0.04 2.09 2.23 2dx1A1 GLU 141 HB3 0.40 0.11 -0.10 -0.04 1.99 2.36 2dx1A1 GLU 141 HG2 0.27 -0.04 -0.15 -0.04 2.34 2.37 2dx1A1 GLU 141 HG3 0.15 -0.15 -0.17 -0.04 2.34 2.14 2dx1A1 LEU 142 H 0.26 1.11 -0.00 -0.55 8.37 9.19 2dx1A1 LEU 142 HA -0.01 0.14 0.58 -0.75 4.35 4.30 2dx1A1 LEU 142 HB2 -0.09 0.01 -0.39 -0.04 1.64 1.12 2dx1A1 LEU 142 HB3 0.24 -0.01 -0.25 -0.04 1.64 1.58 2dx1A1 LEU 142 HG 0.19 0.03 -0.57 -0.04 1.64 1.25 2dx1A1 LEU 142 HD13 -0.07 -0.04 -0.31 -0.04 0.93 0.47 2dx1A1 LEU 142 HD23 -0.13 -0.01 -0.42 -0.04 0.89 0.29 2dx1A1 GLY 143 H -0.03 0.18 0.04 -0.55 8.43 8.07 2dx1A1 GLY 143 HA2 -0.22 0.17 0.79 -0.51 4.01 4.24 2dx1A1 GLY 143 HA3 -0.16 0.02 0.21 -0.51 4.01 3.58 2dx1A1 PHE 144 H -0.48 0.36 0.29 -0.55 8.34 7.95 2dx1A1 PHE 144 HA -0.02 0.09 0.57 -0.75 4.62 4.50 2dx1A1 PHE 144 HB2 -0.04 -0.00 0.02 -0.04 3.15 3.09 2dx1A1 PHE 144 HB3 -0.06 0.08 -0.26 -0.04 3.06 2.78 2dx1A1 PHE 144 HD2 -0.03 0.03 -0.52 -0.04 7.28 6.72 2dx1A1 PHE 144 HE2 -0.01 0.11 -0.19 -0.04 7.38 7.25 2dx1A1 PHE 144 HZ 0.03 0.01 -0.18 -0.04 7.32 7.14 2dx1A1 LYS 145 H 0.19 0.15 0.14 -0.55 8.42 8.34 2dx1A1 LYS 145 HA 0.13 0.08 0.83 -0.75 4.32 4.60 2dx1A1 LYS 145 HB2 0.06 0.00 0.03 -0.04 1.87 1.92 2dx1A1 LYS 145 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 2dx1A1 LYS 145 HG2 0.02 0.04 -0.03 -0.04 1.46 1.44 2dx1A1 LYS 145 HG3 0.04 -0.08 -0.16 -0.04 1.46 1.22 2dx1A1 LYS 145 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2dx1A1 LYS 145 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2dx1A1 LYS 145 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dx1A1 LYS 145 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 2dx1A1 ALA 146 H 0.13 0.04 -0.05 -0.55 8.40 7.97 2dx1A1 ALA 146 HA 0.15 0.14 -0.09 -0.75 4.34 3.78 2dx1A1 ALA 146 HB3 0.09 -0.00 -0.16 -0.04 1.41 1.30 2dx1A1 GLY 147 H -0.02 0.93 0.28 -0.55 8.43 9.08 2dx1A1 GLY 147 HA2 -0.05 -0.00 0.34 -0.51 4.01 3.79 2dx1A1 GLY 147 HA3 -0.02 0.10 0.63 -0.51 4.01 4.20 2dx1A1 ASP 148 H -0.02 0.46 -0.12 -0.55 8.40 8.17 2dx1A1 ASP 148 HA -0.06 0.06 0.53 -0.75 4.63 4.41 2dx1A1 ASP 148 HB2 -0.08 -0.01 0.03 -0.04 2.71 2.61 2dx1A1 ASP 148 HB3 -0.07 0.02 0.05 -0.04 2.70 2.67 2dx1A1 VAL 149 H -0.09 0.09 0.21 -0.55 8.24 7.91 2dx1A1 VAL 149 HA -0.14 0.25 0.83 -0.75 4.13 4.32 2dx1A1 VAL 149 HB -0.07 -0.06 0.16 -0.04 2.12 2.10 2dx1A1 VAL 149 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.79 2dx1A1 VAL 149 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 2dx1A1 ILE 150 H -0.19 0.61 0.24 -0.55 8.25 8.36 2dx1A1 ILE 150 HA -0.21 0.25 0.98 -0.75 4.18 4.45 2dx1A1 ILE 150 HB -0.44 -0.07 -0.14 -0.04 1.89 1.20 2dx1A1 ILE 150 HG12 -0.49 0.04 -0.36 -0.04 1.49 0.63 2dx1A1 ILE 150 HG13 -0.48 -0.04 -0.71 -0.04 1.21 -0.06 2dx1A1 ILE 150 HG23 -0.64 0.01 -0.39 -0.04 0.93 -0.14 2dx1A1 ILE 150 HD13 -1.58 -0.01 -0.29 -0.04 0.88 -1.04 2dx1A1 GLU 151 H -0.09 0.61 0.29 -0.55 8.60 8.86 2dx1A1 GLU 151 HA -0.02 0.18 0.84 -0.75 4.29 4.54 2dx1A1 GLU 151 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2dx1A1 GLU 151 HB3 -0.01 -0.04 0.22 -0.04 1.99 2.12 2dx1A1 GLU 151 HG2 0.02 0.11 -0.10 -0.04 2.34 2.33 2dx1A1 GLU 151 HG3 -0.00 -0.04 -0.14 -0.04 2.34 2.12 2dx1A1 VAL 152 H 0.05 0.59 0.22 -0.55 8.24 8.55 2dx1A1 VAL 152 HA 0.28 0.21 0.55 -0.75 4.13 4.41 2dx1A1 VAL 152 HB 0.05 -0.05 -0.02 -0.04 2.12 2.06 2dx1A1 VAL 152 HG13 0.03 0.00 -0.37 -0.04 0.97 0.58 2dx1A1 VAL 152 HG23 0.41 0.00 -0.22 -0.04 0.95 1.10 2dx1A1 ASP 154 HA -0.02 -0.04 0.33 -0.75 4.63 4.14 2dx1A1 ASP 154 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 2dx1A1 ASP 154 HB3 0.16 -0.07 0.16 -0.04 2.70 2.91 2dx1A1 ALA 155 H -0.17 0.15 -0.02 -0.55 8.40 7.81 2dx1A1 ALA 155 HA -0.83 0.18 0.74 -0.75 4.34 3.68 2dx1A1 ALA 155 HB3 -1.21 0.02 -0.10 -0.04 1.41 0.09 2dx1A1 THR 156 H 0.08 0.10 -0.14 -0.55 8.28 7.76 2dx1A1 THR 156 HA 0.03 0.06 0.40 -0.75 4.39 4.12 2dx1A1 THR 156 HB 0.18 -0.03 0.06 -0.04 4.32 4.49 2dx1A1 THR 156 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.15 2dx1A1 ASN 157 H 0.31 0.09 -0.17 -0.55 8.53 8.21 2dx1A1 ASN 157 HA 0.16 0.06 0.45 -0.75 4.76 4.68 2dx1A1 ASN 157 HB2 0.40 0.41 -0.08 -0.04 2.88 3.57 2dx1A1 ASN 157 HB3 0.20 -0.32 -0.00 -0.04 2.79 2.63 2dx1A1 ASN 157 HD21 -0.25 -0.05 0.01 -0.04 7.03 6.70 2dx1A1 ASN 157 HD22 0.05 0.43 0.11 -0.04 7.74 8.29 2dx1A1 ARG 158 H 0.14 0.07 0.13 -0.55 8.46 8.25 2dx1A1 ARG 158 HA 0.22 0.17 0.36 -0.75 4.34 4.33 2dx1A1 ARG 158 HB2 0.08 0.04 0.13 -0.04 1.90 2.11 2dx1A1 ARG 158 HB3 0.07 -0.11 0.14 -0.04 1.80 1.86 2dx1A1 ARG 158 HG2 0.01 0.02 -0.21 -0.04 1.67 1.44 2dx1A1 ARG 158 HG3 0.05 0.04 0.03 -0.04 1.67 1.76 2dx1A1 ARG 158 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2dx1A1 ARG 158 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2dx1A1 GLU 159 H 0.05 -0.07 -0.09 -0.55 8.60 7.94 2dx1A1 GLU 159 HA -0.50 0.26 1.07 -0.75 4.29 4.36 2dx1A1 GLU 159 HB2 -0.16 0.04 -0.05 -0.04 2.09 1.88 2dx1A1 GLU 159 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 2dx1A1 GLU 159 HG2 -0.33 0.05 -0.06 -0.04 2.34 1.96 2dx1A1 GLU 159 HG3 -1.14 0.04 -0.38 -0.04 2.34 0.83 2dx1A1 TRP 160 H 0.18 -0.01 0.03 -0.55 7.97 7.62 2dx1A1 TRP 160 HA -0.23 0.30 0.77 -0.75 4.62 4.71 2dx1A1 TRP 160 HB2 -0.19 -0.08 0.14 -0.04 3.23 3.05 2dx1A1 TRP 160 HB3 -0.09 0.07 -0.03 -0.04 3.23 3.14 2dx1A1 TRP 160 HD1 -0.12 -0.08 -0.00 -0.04 7.22 6.96 2dx1A1 TRP 160 HE1 -0.08 0.01 -0.07 -0.04 10.20 10.02 2dx1A1 TRP 160 HE3 0.12 0.00 -0.24 -0.04 7.59 7.43 2dx1A1 TRP 160 HZ2 -0.05 0.01 -0.08 -0.04 7.44 7.28 2dx1A1 TRP 160 HZ3 0.11 0.13 -0.32 -0.04 7.13 7.01 2dx1A1 TRP 160 HH2 0.07 0.06 -0.10 -0.04 7.19 7.18 2dx1A1 TRP 161 H -0.38 0.56 0.32 -0.55 7.97 7.92 2dx1A1 TRP 161 HA 0.28 0.07 0.76 -0.75 4.62 4.98 2dx1A1 TRP 161 HB2 -0.88 -0.03 -0.06 -0.04 3.23 2.22 2dx1A1 TRP 161 HB3 -0.03 0.23 0.09 -0.04 3.23 3.48 2dx1A1 TRP 161 HD1 0.07 -0.10 -0.63 -0.04 7.22 6.51 2dx1A1 TRP 161 HE1 -0.00 0.56 -0.18 -0.04 10.20 10.54 2dx1A1 TRP 161 HE3 0.12 0.02 -0.16 -0.04 7.59 7.53 2dx1A1 TRP 161 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.39 2dx1A1 TRP 161 HZ3 0.06 -0.02 -0.12 -0.04 7.13 7.00 2dx1A1 TRP 161 HH2 -0.00 -0.03 -0.06 -0.04 7.19 7.06 2dx1A1 TRP 162 H 0.46 0.61 0.32 -0.55 7.97 8.81 2dx1A1 TRP 162 HA -0.07 0.12 0.73 -0.75 4.62 4.64 2dx1A1 TRP 162 HB2 -0.88 -0.10 0.00 -0.04 3.23 2.22 2dx1A1 TRP 162 HB3 -0.17 0.09 0.17 -0.04 3.23 3.28 2dx1A1 TRP 162 HD1 -0.10 0.04 -0.23 -0.04 7.22 6.88 2dx1A1 TRP 162 HE1 -0.11 -0.02 -0.10 -0.04 10.20 9.93 2dx1A1 TRP 162 HE3 -3.18 -0.01 -0.12 -0.04 7.59 4.24 2dx1A1 TRP 162 HZ2 -0.13 -0.01 -0.12 -0.04 7.44 7.15 2dx1A1 TRP 162 HZ3 -0.84 0.01 0.07 -0.04 7.13 6.32 2dx1A1 TRP 162 HH2 -0.13 0.01 -0.00 -0.04 7.19 7.02 2dx1A1 GLY 163 H -0.48 0.55 0.27 -0.55 8.43 8.23 2dx1A1 GLY 163 HA2 0.13 0.32 1.06 -0.51 4.01 5.02 2dx1A1 GLY 163 HA3 0.12 -0.03 0.18 -0.51 4.01 3.77 2dx1A1 ARG 164 H -0.07 0.47 0.31 -0.55 8.46 8.61 2dx1A1 ARG 164 HA -0.12 0.19 1.04 -0.75 4.34 4.69 2dx1A1 ARG 164 HB2 0.01 -0.03 -0.16 -0.04 1.90 1.68 2dx1A1 ARG 164 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 2dx1A1 ARG 164 HG2 -0.02 0.17 -0.18 -0.04 1.67 1.60 2dx1A1 ARG 164 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 2dx1A1 ARG 164 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2dx1A1 ARG 164 HD3 0.05 -0.05 -0.08 -0.04 3.22 3.10 2dx1A1 VAL 165 H -0.07 0.73 0.20 -0.55 8.24 8.55 2dx1A1 VAL 165 HA -0.07 0.22 0.92 -0.75 4.13 4.45 2dx1A1 VAL 165 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 2dx1A1 VAL 165 HG13 -0.05 -0.01 0.16 -0.04 0.97 1.03 2dx1A1 VAL 165 HG23 -0.10 0.04 -0.18 -0.04 0.95 0.67 2dx1A1 ALA 166 H -0.03 0.09 0.17 -0.55 8.40 8.09 2dx1A1 ALA 166 HA -0.02 0.25 0.88 -0.75 4.34 4.70 2dx1A1 ALA 166 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 2dx1A1 ASP 167 H -0.02 0.11 0.14 -0.55 8.40 8.08 2dx1A1 ASP 167 HA -0.00 0.11 0.50 -0.75 4.63 4.48 2dx1A1 ASP 167 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.76 2dx1A1 ASP 167 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 2dx1A1 GLY 168 H -0.02 0.06 -0.78 -0.55 8.43 7.14 2dx1A1 GLY 168 HA2 -0.01 0.05 0.23 -0.51 4.01 3.77 2dx1A1 GLY 168 HA3 -0.04 0.18 0.55 -0.51 4.01 4.19 2dx1A1 GLU 169 H -0.08 0.28 0.20 -0.55 8.60 8.46 2dx1A1 GLU 169 HA -0.25 0.14 0.78 -0.75 4.29 4.20 2dx1A1 GLU 169 HB2 -0.40 0.03 0.15 -0.04 2.09 1.82 2dx1A1 GLU 169 HB3 -0.09 -0.04 0.09 -0.04 1.99 1.91 2dx1A1 GLU 169 HG2 0.03 -0.16 -0.13 -0.04 2.34 2.04 2dx1A1 GLU 169 HG3 0.17 0.01 -0.07 -0.04 2.34 2.40 2dx1A1 GLY 170 H -1.32 0.46 0.31 -0.55 8.43 7.33 2dx1A1 GLY 170 HA2 -2.55 -0.01 0.29 -0.51 4.01 1.24 2dx1A1 GLY 170 HA3 -0.59 0.18 0.23 -0.51 4.01 3.32 2dx1A1 TRP 171 H -0.04 0.60 0.40 -0.55 7.97 8.38 2dx1A1 TRP 171 HA 0.25 0.31 0.66 -0.75 4.62 5.09 2dx1A1 TRP 171 HB2 0.26 -0.05 0.05 -0.04 3.23 3.44 2dx1A1 TRP 171 HB3 0.56 -0.03 -0.00 -0.04 3.23 3.72 2dx1A1 TRP 171 HD1 0.29 0.04 -0.02 -0.04 7.22 7.49 2dx1A1 TRP 171 HE1 0.29 -0.04 -0.02 -0.04 10.20 10.39 2dx1A1 TRP 171 HE3 0.43 0.17 -0.64 -0.04 7.59 7.52 2dx1A1 TRP 171 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 2dx1A1 TRP 171 HZ3 0.31 0.01 -0.11 -0.04 7.13 7.30 2dx1A1 TRP 171 HH2 0.09 -0.05 -0.05 -0.04 7.19 7.14 2dx1A1 PHE 172 H 0.30 0.58 0.32 -0.55 8.34 8.99 2dx1A1 PHE 172 HA -0.10 0.10 0.52 -0.75 4.62 4.38 2dx1A1 PHE 172 HB2 0.05 0.06 -0.01 -0.04 3.15 3.21 2dx1A1 PHE 172 HB3 0.15 0.04 -0.35 -0.04 3.06 2.85 2dx1A1 PHE 172 HD2 -0.01 0.16 -0.34 -0.04 7.28 7.04 2dx1A1 PHE 172 HE2 0.05 0.05 -0.44 -0.04 7.38 7.00 2dx1A1 PHE 172 HZ 0.36 -0.01 -0.29 -0.04 7.32 7.33 2dx1A1 PRO 173 HA -1.40 0.13 0.54 -0.51 4.44 3.20 2dx1A1 PRO 173 HB2 -0.72 -0.05 -0.08 -0.04 2.28 1.39 2dx1A1 PRO 173 HB3 -0.98 -0.01 0.01 -0.04 2.02 0.99 2dx1A1 PRO 173 HG2 -1.71 0.07 -0.00 -0.04 2.03 0.35 2dx1A1 PRO 173 HG3 -1.69 0.02 -0.03 -0.04 2.03 0.29 2dx1A1 PRO 173 HD2 -1.09 0.12 0.11 -0.04 3.68 2.78 2dx1A1 PRO 173 HD3 -1.48 0.17 0.14 -0.04 3.65 2.44 2dx1A1 ALA 174 H -0.99 0.58 0.36 -0.55 8.40 7.80 2dx1A1 ALA 174 HA -0.63 0.11 0.43 -0.75 4.34 3.49 2dx1A1 ALA 174 HB3 -2.07 0.01 0.11 -0.04 1.41 -0.57 2dx1A1 SER 175 H -0.38 0.06 -0.02 -0.55 8.46 7.57 2dx1A1 SER 175 HA -0.20 0.12 0.32 -0.75 4.49 3.98 2dx1A1 SER 175 HB2 -0.05 0.03 0.08 -0.04 3.95 3.98 2dx1A1 SER 175 HB3 -0.13 -0.02 0.09 -0.04 3.93 3.82 2dx1A1 PHE 176 H 0.08 0.17 -1.12 -0.55 8.34 6.92 2dx1A1 PHE 176 HA -0.31 0.10 0.58 -0.75 4.62 4.24 2dx1A1 PHE 176 HB2 0.08 0.29 -0.08 -0.04 3.15 3.40 2dx1A1 PHE 176 HB3 0.29 -0.04 -0.03 -0.04 3.06 3.24 2dx1A1 PHE 176 HD2 0.17 -0.06 -0.32 -0.04 7.28 7.02 2dx1A1 PHE 176 HE2 0.20 0.04 0.00 -0.04 7.38 7.58 2dx1A1 PHE 176 HZ 0.13 -0.02 -0.02 -0.04 7.32 7.37 2dx1A1 VAL 177 H -0.08 0.72 -0.03 -0.55 8.24 8.30 2dx1A1 VAL 177 HA -0.14 0.08 1.13 -0.75 4.13 4.45 2dx1A1 VAL 177 HB -0.11 -0.06 -0.16 -0.04 2.12 1.74 2dx1A1 VAL 177 HG13 -0.20 -0.01 -0.37 -0.04 0.97 0.35 2dx1A1 VAL 177 HG23 0.15 0.03 -0.18 -0.04 0.95 0.92 2dx1A1 ARG 178 H -0.11 0.68 0.31 -0.55 8.46 8.79 2dx1A1 ARG 178 HA -0.06 0.18 0.94 -0.75 4.34 4.65 2dx1A1 ARG 178 HB2 -0.14 0.02 -0.07 -0.04 1.90 1.67 2dx1A1 ARG 178 HB3 -0.11 0.01 0.05 -0.04 1.80 1.71 2dx1A1 ARG 178 HG2 -0.04 0.14 -0.53 -0.04 1.67 1.20 2dx1A1 ARG 178 HG3 -0.06 -0.02 -0.04 -0.04 1.67 1.51 2dx1A1 ARG 178 HD2 -0.10 -0.02 -0.10 -0.04 3.22 2.96 2dx1A1 ARG 178 HD3 -0.07 -0.03 -0.18 -0.04 3.22 2.89 2dx1A1 LEU 179 H 0.03 0.14 0.07 -0.55 8.37 8.06 2dx1A1 LEU 179 HA 0.03 0.09 0.71 -0.75 4.35 4.42 2dx1A1 LEU 179 HB2 0.05 -0.07 0.09 -0.04 1.64 1.67 2dx1A1 LEU 179 HB3 0.04 0.16 -0.02 -0.04 1.64 1.78 2dx1A1 LEU 179 HG 0.19 -0.04 -0.09 -0.04 1.64 1.67 2dx1A1 LEU 179 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 2dx1A1 LEU 179 HD23 0.09 0.01 -0.13 -0.04 0.89 0.81 2dx1A1 ARG 180 H 0.00 0.31 0.18 -0.55 8.46 8.40 2dx1A1 ARG 180 HA 0.01 0.00 0.31 -0.75 4.34 3.91 2dx1A1 ARG 180 HB2 0.01 0.03 -0.07 -0.04 1.90 1.83 2dx1A1 ARG 180 HB3 0.04 0.03 -0.19 -0.04 1.80 1.63 2dx1A1 ARG 180 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 2dx1A1 ARG 180 HG3 -0.02 -0.02 -0.16 -0.04 1.67 1.43 2dx1A1 ARG 180 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2dx1A1 ARG 180 HD3 0.03 0.09 -0.00 -0.04 3.22 3.29 2dx1A1 VAL 181 H 0.04 0.07 0.09 -0.55 8.24 7.89 2dx1A1 VAL 181 HA 0.01 0.13 0.40 -0.75 4.13 3.92 2dx1A1 VAL 181 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 2dx1A1 VAL 181 HG13 0.00 -0.02 -0.34 -0.04 0.97 0.57 2dx1A1 VAL 181 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2dx1A1 ASN 182 H 0.07 0.07 -0.08 -0.55 8.53 8.04 2dx1A1 ASN 182 HA -0.03 0.11 0.69 -0.75 4.76 4.78 2dx1A1 ASN 182 HB2 0.04 0.02 0.09 -0.04 2.88 3.00 2dx1A1 ASN 182 HB3 -0.12 0.05 -0.10 -0.04 2.79 2.58 2dx1A1 ASN 182 HD21 -0.35 -0.03 -0.14 -0.04 7.03 6.47 2dx1A1 ASN 182 HD22 -0.70 0.07 -0.05 -0.04 7.74 7.03 2dx1A1 GLN 183 H -0.01 0.17 -0.03 -0.55 8.47 8.06 2dx1A1 GLN 183 HA 0.02 0.12 0.57 -0.75 4.36 4.31 2dx1A1 GLN 183 HB2 -0.00 -0.07 0.20 -0.04 2.15 2.23 2dx1A1 GLN 183 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2dx1A1 GLN 183 HG2 0.00 0.10 -0.13 -0.04 2.40 2.34 2dx1A1 GLN 183 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.30 2dx1A1 GLN 183 HE21 0.01 0.24 0.12 -0.04 6.97 7.30 2dx1A1 GLN 183 HE22 0.01 0.32 -0.11 -0.04 7.69 7.86 2dx1A1 ASP 184 H -0.00 0.25 0.03 -0.55 8.40 8.12 2dx1A1 ASP 184 HA -0.00 0.23 0.50 -0.75 4.63 4.60 2dx1A1 ASP 184 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.67 2dx1A1 ASP 184 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.71 2dx1A1 ALA 206 HA -0.02 -0.03 0.22 -0.75 4.34 3.75 2dx1A1 ALA 206 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2dx1A1 GLN 207 H -0.03 0.18 0.19 -0.55 8.47 8.26 2dx1A1 GLN 207 HA -0.06 0.25 0.91 -0.75 4.36 4.71 2dx1A1 GLN 207 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 2dx1A1 GLN 207 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2dx1A1 GLN 207 HG2 -0.04 0.00 -0.01 -0.04 2.40 2.32 2dx1A1 GLN 207 HG3 -0.05 -0.01 -0.08 -0.04 2.39 2.21 2dx1A1 GLN 207 HE21 -0.21 0.01 0.01 -0.04 6.97 6.74 2dx1A1 GLN 207 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.59 2dx1A1 SER 208 H -0.04 0.10 0.17 -0.55 8.46 8.14 2dx1A1 SER 208 HA -0.08 0.16 0.56 -0.75 4.49 4.38 2dx1A1 SER 208 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 2dx1A1 SER 208 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 2dx1A1 SER 209 H -0.04 0.04 -0.11 -0.55 8.46 7.81 2dx1A1 SER 209 HA -0.05 0.11 0.47 -0.75 4.49 4.26 2dx1A1 SER 209 HB2 -0.03 0.04 0.04 -0.04 3.95 3.95 2dx1A1 SER 209 HB3 -0.04 0.07 0.21 -0.04 3.93 4.13 2dx1A1 LYS 210 H -0.04 0.11 -0.38 -0.55 8.42 7.56 2dx1A1 LYS 210 HA -0.02 0.08 0.30 -0.75 4.32 3.92 2dx1A1 LYS 210 HB2 -0.01 0.17 0.18 -0.04 1.87 2.16 2dx1A1 LYS 210 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.78 2dx1A1 LYS 210 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 2dx1A1 LYS 210 HG3 0.07 0.06 0.01 -0.04 1.46 1.55 2dx1A1 LYS 210 HD2 0.13 0.01 0.09 -0.04 1.69 1.88 2dx1A1 LYS 210 HD3 0.07 -0.04 0.05 -0.04 1.68 1.72 2dx1A1 LYS 210 HE2 0.08 -0.07 -0.00 -0.04 2.99 2.96 2dx1A1 LYS 210 HE3 0.23 0.04 0.02 -0.04 2.99 3.24 2dx1A1 ASP 211 H -0.06 0.09 -0.75 -0.55 8.40 7.13 2dx1A1 ASP 211 HA 0.08 0.15 0.67 -0.75 4.63 4.77 2dx1A1 ASP 211 HB2 -0.22 0.06 0.13 -0.04 2.71 2.65 2dx1A1 ASP 211 HB3 -0.57 -0.12 0.00 -0.04 2.70 1.97 2dx1A1 GLN 212 H -0.06 0.30 -0.17 -0.55 8.47 7.99 2dx1A1 GLN 212 HA -0.01 -0.03 0.32 -0.75 4.36 3.88 2dx1A1 GLN 212 HB2 -0.04 0.09 0.21 -0.04 2.15 2.37 2dx1A1 GLN 212 HB3 -0.06 0.16 0.23 -0.04 2.02 2.32 2dx1A1 GLN 212 HG2 -0.03 -0.03 0.07 -0.04 2.40 2.37 2dx1A1 GLN 212 HG3 -0.03 -0.03 0.10 -0.04 2.39 2.38 2dx1A1 GLN 212 HE21 0.02 0.01 0.01 -0.04 6.97 6.98 2dx1A1 GLN 212 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 2dx1A1 ARG 214 HA 0.14 -0.07 0.36 -0.75 4.34 4.02 2dx1A1 ARG 214 HB2 0.20 0.37 0.28 -0.04 1.90 2.71 2dx1A1 ARG 214 HB3 0.18 -0.01 0.16 -0.04 1.80 2.09 2dx1A1 ARG 214 HG2 0.10 -0.12 -0.09 -0.04 1.67 1.51 2dx1A1 ARG 214 HG3 0.09 -0.05 0.04 -0.04 1.67 1.71 2dx1A1 ARG 214 HD2 0.11 0.23 0.22 -0.04 3.22 3.74 2dx1A1 ARG 214 HD3 0.08 0.17 0.17 -0.04 3.22 3.60 2dx1A1 THR 215 H 0.07 0.61 -1.39 -0.55 8.28 7.03 2dx1A1 THR 215 HA 0.13 -0.05 0.37 -0.75 4.39 4.09 2dx1A1 THR 215 HB 0.06 0.22 0.19 -0.04 4.32 4.76 2dx1A1 THR 215 HG23 0.11 -0.03 -0.08 -0.04 1.22 1.17 2dx1A1 ASN 216 H 0.00 0.50 0.34 -0.55 8.53 8.83 2dx1A1 ASN 216 HA 0.02 0.05 0.44 -0.75 4.76 4.52 2dx1A1 ASN 216 HB2 -0.04 -0.03 -0.03 -0.04 2.88 2.74 2dx1A1 ASN 216 HB3 -0.01 -0.02 -0.09 -0.04 2.79 2.63 2dx1A1 ASN 216 HD21 -0.06 -0.06 -0.03 -0.04 7.03 6.84 2dx1A1 ASN 216 HD22 -0.10 -0.02 -0.14 -0.04 7.74 7.43 2dx1A1 VAL 217 H 0.04 0.22 -0.20 -0.55 8.24 7.75 2dx1A1 VAL 217 HA 0.04 -0.01 0.33 -0.75 4.13 3.74 2dx1A1 VAL 217 HB 0.09 0.18 0.07 -0.04 2.12 2.41 2dx1A1 VAL 217 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 2dx1A1 VAL 217 HG23 0.14 0.03 -0.06 -0.04 0.95 1.01 2dx1A1 ILE 218 H 0.08 0.64 -0.19 -0.55 8.25 8.23 2dx1A1 ILE 218 HA 0.07 -0.05 0.30 -0.75 4.18 3.75 2dx1A1 ILE 218 HB 0.14 0.09 0.09 -0.04 1.89 2.17 2dx1A1 ILE 218 HG12 0.09 -0.13 -0.03 -0.04 1.49 1.37 2dx1A1 ILE 218 HG13 0.08 0.23 0.04 -0.04 1.21 1.52 2dx1A1 ILE 218 HG23 0.24 -0.01 -0.20 -0.04 0.93 0.92 2dx1A1 ILE 218 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.78 2dx1A1 ASN 219 H 0.06 0.57 -0.30 -0.55 8.53 8.32 2dx1A1 ASN 219 HA -0.08 -0.01 0.45 -0.75 4.76 4.37 2dx1A1 ASN 219 HB2 0.03 0.17 0.17 -0.04 2.88 3.21 2dx1A1 ASN 219 HB3 -0.00 -0.08 0.01 -0.04 2.79 2.68 2dx1A1 ASN 219 HD21 0.22 -0.01 -0.01 -0.04 7.03 7.19 2dx1A1 ASN 219 HD22 -0.08 -0.05 0.02 -0.04 7.74 7.59 2dx1A1 GLU 220 H 0.02 0.54 -0.15 -0.55 8.60 8.46 2dx1A1 GLU 220 HA 0.00 0.02 0.50 -0.75 4.29 4.06 2dx1A1 GLU 220 HB2 0.01 0.03 0.07 -0.04 2.09 2.17 2dx1A1 GLU 220 HB3 0.02 0.08 0.17 -0.04 1.99 2.23 2dx1A1 GLU 220 HG2 0.01 -0.10 -0.05 -0.04 2.34 2.16 2dx1A1 GLU 220 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 2dx1A1 ILE 221 H 0.03 0.73 0.02 -0.55 8.25 8.48 2dx1A1 ILE 221 HA 0.09 -0.01 0.34 -0.75 4.18 3.84 2dx1A1 ILE 221 HB 0.06 0.17 0.12 -0.04 1.89 2.20 2dx1A1 ILE 221 HG12 0.10 -0.07 -0.04 -0.04 1.49 1.44 2dx1A1 ILE 221 HG13 0.05 0.12 0.01 -0.04 1.21 1.35 2dx1A1 ILE 221 HG23 0.20 -0.02 -0.17 -0.04 0.93 0.90 2dx1A1 ILE 221 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 2dx1A1 LEU 222 H -0.02 0.54 -0.24 -0.55 8.37 8.11 2dx1A1 LEU 222 HA -0.05 -0.02 0.32 -0.75 4.35 3.85 2dx1A1 LEU 222 HB2 -0.19 0.13 0.12 -0.04 1.64 1.65 2dx1A1 LEU 222 HB3 -0.21 -0.04 -0.03 -0.04 1.64 1.31 2dx1A1 LEU 222 HG -0.11 0.02 -0.02 -0.04 1.64 1.49 2dx1A1 LEU 222 HD13 -0.64 -0.00 -0.08 -0.04 0.93 0.16 2dx1A1 LEU 222 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 2dx1A1 SER 223 H -0.03 0.44 -0.36 -0.55 8.46 7.97 2dx1A1 SER 223 HA -0.03 0.00 0.55 -0.75 4.49 4.26 2dx1A1 SER 223 HB2 -0.03 0.13 0.18 -0.04 3.95 4.20 2dx1A1 SER 223 HB3 -0.00 0.05 0.23 -0.04 3.93 4.16 2dx1A1 THR 224 H 0.02 0.91 0.05 -0.55 8.28 8.71 2dx1A1 THR 224 HA 0.03 -0.00 0.42 -0.75 4.39 4.09 2dx1A1 THR 224 HB -0.01 -0.07 0.05 -0.04 4.32 4.26 2dx1A1 THR 224 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2dx1A1 GLU 225 H 0.07 0.45 -0.34 -0.55 8.60 8.24 2dx1A1 GLU 225 HA 0.26 0.02 0.51 -0.75 4.29 4.33 2dx1A1 GLU 225 HB2 0.04 0.11 0.07 -0.04 2.09 2.27 2dx1A1 GLU 225 HB3 0.14 -0.06 0.01 -0.04 1.99 2.04 2dx1A1 GLU 225 HG2 0.17 0.37 0.04 -0.04 2.34 2.88 2dx1A1 GLU 225 HG3 0.09 -0.05 -0.07 -0.04 2.34 2.27 2dx1A1 ARG 226 H 0.02 0.46 -0.12 -0.55 8.46 8.27 2dx1A1 ARG 226 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2dx1A1 ARG 226 HB2 -0.01 0.15 0.23 -0.04 1.90 2.22 2dx1A1 ARG 226 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 2dx1A1 ARG 226 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 2dx1A1 ARG 226 HG3 -0.04 0.30 0.15 -0.04 1.67 2.04 2dx1A1 ARG 226 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 2dx1A1 ARG 226 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.12 2dx1A1 ASP 227 H 0.02 0.55 -0.09 -0.55 8.40 8.32 2dx1A1 ASP 227 HA -0.10 0.05 0.44 -0.75 4.63 4.27 2dx1A1 ASP 227 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 2dx1A1 ASP 227 HB3 -0.08 -0.04 -0.02 -0.04 2.70 2.52 2dx1A1 TYR 228 H 0.18 0.63 -0.13 -0.55 8.29 8.41 2dx1A1 TYR 228 HA 0.16 -0.01 0.44 -0.75 4.56 4.40 2dx1A1 TYR 228 HB2 0.08 0.10 0.17 -0.04 3.06 3.37 2dx1A1 TYR 228 HB3 0.10 0.07 0.20 -0.04 2.98 3.31 2dx1A1 TYR 228 HD2 0.20 0.01 0.01 -0.04 7.15 7.34 2dx1A1 TYR 228 HE2 0.22 -0.02 -0.12 -0.04 6.85 6.88 2dx1A1 ILE 229 H 0.06 0.53 -0.37 -0.55 8.25 7.91 2dx1A1 ILE 229 HA -0.09 -0.01 0.42 -0.75 4.18 3.75 2dx1A1 ILE 229 HB 0.05 0.25 0.14 -0.04 1.89 2.29 2dx1A1 ILE 229 HG12 0.16 -0.05 0.03 -0.04 1.49 1.60 2dx1A1 ILE 229 HG13 0.05 -0.06 -0.06 -0.04 1.21 1.10 2dx1A1 ILE 229 HG23 0.04 0.02 -0.10 -0.04 0.93 0.84 2dx1A1 ILE 229 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 2dx1A1 LYS 230 H -0.07 0.38 -0.31 -0.55 8.42 7.86 2dx1A1 LYS 230 HA -0.03 0.03 0.51 -0.75 4.32 4.08 2dx1A1 LYS 230 HB2 -0.16 0.19 0.22 -0.04 1.87 2.08 2dx1A1 LYS 230 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.68 2dx1A1 LYS 230 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.43 2dx1A1 LYS 230 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 2dx1A1 LYS 230 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.60 2dx1A1 LYS 230 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.62 2dx1A1 LYS 230 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2dx1A1 LYS 230 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2dx1A1 HIS 231 H -0.09 0.39 -0.19 -0.55 8.41 7.97 2dx1A1 HIS 231 HA 0.24 0.09 0.49 -0.75 4.63 4.70 2dx1A1 HIS 231 HB2 0.16 0.10 0.20 -0.04 3.26 3.68 2dx1A1 HIS 231 HB3 0.35 -0.05 0.05 -0.04 3.20 3.51 2dx1A1 HIS 231 HD2 0.23 -0.05 -0.04 -0.04 6.97 7.07 2dx1A1 HIS 231 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.66 2dx1A1 LEU 232 H -0.08 0.55 -0.04 -0.55 8.37 8.25 2dx1A1 LEU 232 HA -0.20 -0.02 0.34 -0.75 4.35 3.71 2dx1A1 LEU 232 HB2 -0.17 0.14 0.12 -0.04 1.64 1.69 2dx1A1 LEU 232 HB3 -0.31 -0.08 0.05 -0.04 1.64 1.26 2dx1A1 LEU 232 HG -0.57 0.24 0.11 -0.04 1.64 1.38 2dx1A1 LEU 232 HD13 -0.36 -0.03 -0.10 -0.04 0.93 0.40 2dx1A1 LEU 232 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 2dx1A1 ARG 233 H -0.22 0.46 -0.40 -0.55 8.46 7.75 2dx1A1 ARG 233 HA -0.84 -0.01 0.50 -0.75 4.34 3.23 2dx1A1 ARG 233 HB2 0.04 0.04 0.12 -0.04 1.90 2.05 2dx1A1 ARG 233 HB3 -0.08 0.12 0.13 -0.04 1.80 1.93 2dx1A1 ARG 233 HG2 -0.10 -0.04 -0.22 -0.04 1.67 1.26 2dx1A1 ARG 233 HG3 0.05 -0.06 0.03 -0.04 1.67 1.65 2dx1A1 ARG 233 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2dx1A1 ARG 233 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2dx1A1 ASP 234 H -0.16 0.52 -0.19 -0.55 8.40 8.02 2dx1A1 ASP 234 HA -0.21 0.05 0.43 -0.75 4.63 4.15 2dx1A1 ASP 234 HB2 -0.16 0.10 0.22 -0.04 2.71 2.83 2dx1A1 ASP 234 HB3 -0.35 -0.06 -0.03 -0.04 2.70 2.23 2dx1A1 ILE 235 H -0.31 0.59 -0.21 -0.55 8.25 7.77 2dx1A1 ILE 235 HA -0.14 0.03 0.45 -0.75 4.18 3.76 2dx1A1 ILE 235 HB -0.20 0.10 0.17 -0.04 1.89 1.91 2dx1A1 ILE 235 HG12 -0.06 -0.06 -0.04 -0.04 1.49 1.29 2dx1A1 ILE 235 HG13 -0.41 0.13 -0.01 -0.04 1.21 0.87 2dx1A1 ILE 235 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2dx1A1 ILE 235 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.72 2dx1A1 CYS 236 H -0.36 0.65 0.02 -0.55 8.50 8.26 2dx1A1 CYS 236 HA -0.25 -0.11 0.34 -0.75 4.58 3.81 2dx1A1 CYS 236 HB2 -0.44 0.12 0.15 -0.04 2.97 2.76 2dx1A1 CYS 236 HB3 -0.12 -0.06 0.03 -0.04 2.97 2.78 2dx1A1 GLU 237 H -0.23 0.69 -0.13 -0.55 8.60 8.38 2dx1A1 GLU 237 HA -0.10 0.06 0.79 -0.75 4.29 4.30 2dx1A1 GLU 237 HB2 -0.12 0.22 0.08 -0.04 2.09 2.22 2dx1A1 GLU 237 HB3 -0.08 -0.01 0.02 -0.04 1.99 1.88 2dx1A1 GLU 237 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 2dx1A1 GLU 237 HG3 -0.04 -0.10 -0.06 -0.04 2.34 2.10 2dx1A1 GLY 238 H -0.24 0.33 -0.21 -0.55 8.43 7.76 2dx1A1 GLY 238 HA2 -0.20 0.14 0.79 -0.51 4.01 4.23 2dx1A1 GLY 238 HA3 -0.37 0.11 0.37 -0.51 4.01 3.61 2dx1A1 TYR 239 H -0.18 0.57 0.09 -0.55 8.29 8.22 2dx1A1 TYR 239 HA 0.02 0.19 0.91 -0.75 4.56 4.93 2dx1A1 TYR 239 HB2 -0.18 0.11 0.26 -0.04 3.06 3.22 2dx1A1 TYR 239 HB3 0.09 -0.07 -0.01 -0.04 2.98 2.95 2dx1A1 TYR 239 HD2 -0.05 -0.02 0.02 -0.04 7.15 7.06 2dx1A1 TYR 239 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.80 2dx1A1 VAL 240 H -0.35 0.39 0.10 -0.55 8.24 7.84 2dx1A1 VAL 240 HA -0.65 -0.00 0.36 -0.75 4.13 3.08 2dx1A1 VAL 240 HB -0.29 0.16 0.24 -0.04 2.12 2.18 2dx1A1 VAL 240 HG13 -0.23 -0.01 -0.13 -0.04 0.97 0.57 2dx1A1 VAL 240 HG23 -0.99 0.00 -0.04 -0.04 0.95 -0.12 2dx1A1 ARG 241 H -0.14 0.53 -0.03 -0.55 8.46 8.27 2dx1A1 ARG 241 HA -0.04 -0.04 0.27 -0.75 4.34 3.77 2dx1A1 ARG 241 HB2 -0.06 0.04 0.15 -0.04 1.90 2.00 2dx1A1 ARG 241 HB3 -0.06 0.10 -0.08 -0.04 1.80 1.71 2dx1A1 ARG 241 HG2 -0.01 0.04 -0.27 -0.04 1.67 1.39 2dx1A1 ARG 241 HG3 -0.01 -0.08 -0.03 -0.04 1.67 1.52 2dx1A1 ARG 241 HD2 -0.04 0.16 0.04 -0.04 3.22 3.34 2dx1A1 ARG 241 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2dx1A1 GLN 242 H 0.01 0.14 -0.79 -0.55 8.47 7.29 2dx1A1 GLN 242 HA 0.11 0.02 0.38 -0.75 4.36 4.11 2dx1A1 GLN 242 HB2 0.21 0.14 0.11 -0.04 2.15 2.57 2dx1A1 GLN 242 HB3 0.22 -0.07 -0.02 -0.04 2.02 2.11 2dx1A1 GLN 242 HG2 -0.02 -0.07 -0.20 -0.04 2.40 2.07 2dx1A1 GLN 242 HG3 -0.05 0.25 0.06 -0.04 2.39 2.60 2dx1A1 GLN 242 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.80 2dx1A1 GLN 242 HE22 -0.07 0.12 0.03 -0.04 7.69 7.72 2dx1A1 CYS 243 H 0.15 0.60 0.11 -0.55 8.50 8.81 2dx1A1 CYS 243 HA -0.02 0.02 0.37 -0.75 4.58 4.20 2dx1A1 CYS 243 HB2 -0.11 0.01 0.14 -0.04 2.97 2.98 2dx1A1 CYS 243 HB3 -0.85 -0.07 -0.00 -0.04 2.97 2.01 2dx1A1 ARG 244 H -0.00 0.64 -0.20 -0.55 8.46 8.34 2dx1A1 ARG 244 HA 0.06 -0.00 0.24 -0.75 4.34 3.89 2dx1A1 ARG 244 HB2 0.00 -0.09 -0.03 -0.04 1.90 1.74 2dx1A1 ARG 244 HB3 0.00 0.14 -0.08 -0.04 1.80 1.82 2dx1A1 ARG 244 HG2 0.02 0.03 -0.07 -0.04 1.67 1.61 2dx1A1 ARG 244 HG3 0.04 -0.06 0.05 -0.04 1.67 1.66 2dx1A1 ARG 244 HD2 -0.00 0.03 -0.07 -0.04 3.22 3.13 2dx1A1 ARG 244 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2dx1A1 LYS 245 H 0.08 0.54 -0.77 -0.55 8.42 7.72 2dx1A1 LYS 245 HA 0.05 0.03 0.74 -0.75 4.32 4.39 2dx1A1 LYS 245 HB2 0.06 0.26 0.16 -0.04 1.87 2.31 2dx1A1 LYS 245 HB3 0.09 -0.01 0.07 -0.04 1.79 1.90 2dx1A1 LYS 245 HG2 0.04 -0.04 0.04 -0.04 1.46 1.47 2dx1A1 LYS 245 HG3 0.04 -0.08 0.14 -0.04 1.46 1.52 2dx1A1 LYS 245 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2dx1A1 LYS 245 HD3 0.03 0.06 -0.02 -0.04 1.68 1.70 2dx1A1 LYS 245 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2dx1A1 LYS 245 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 2dx1A1 ARG 246 H 0.11 0.73 -0.22 -0.55 8.46 8.52 2dx1A1 ARG 246 HA 0.05 0.05 0.88 -0.75 4.34 4.56 2dx1A1 ARG 246 HB2 0.08 0.11 0.20 -0.04 1.90 2.25 2dx1A1 ARG 246 HB3 -0.04 -0.12 0.13 -0.04 1.80 1.73 2dx1A1 ARG 246 HG2 0.19 0.12 -0.28 -0.04 1.67 1.67 2dx1A1 ARG 246 HG3 0.19 -0.06 -0.06 -0.04 1.67 1.70 2dx1A1 ARG 246 HD2 0.07 0.20 0.09 -0.04 3.22 3.54 2dx1A1 ARG 246 HD3 0.12 -0.03 -0.04 -0.04 3.22 3.23 2dx1A1 ALA 247 H 0.05 0.15 -0.13 -0.55 8.40 7.92 2dx1A1 ALA 247 HA 0.08 0.43 0.48 -0.75 4.34 4.58 2dx1A1 ALA 247 HB3 0.03 -0.04 0.08 -0.04 1.41 1.44 2dx1A1 ASP 248 H -0.00 -0.02 -0.60 -0.55 8.40 7.23 2dx1A1 ASP 248 HA -0.03 0.08 0.38 -0.75 4.63 4.30 2dx1A1 ASP 248 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.66 2dx1A1 ASP 248 HB3 -0.03 -0.04 0.01 -0.04 2.70 2.61 2dx1A1 PHE 250 HA 0.03 -0.20 0.28 -0.75 4.62 3.98 2dx1A1 PHE 250 HB2 0.04 0.15 -0.07 -0.04 3.15 3.23 2dx1A1 PHE 250 HB3 0.08 -0.12 -0.07 -0.04 3.06 2.91 2dx1A1 PHE 250 HD2 -0.05 0.06 0.02 -0.04 7.28 7.27 2dx1A1 PHE 250 HE2 -0.50 0.01 -0.03 -0.04 7.38 6.82 2dx1A1 PHE 250 HZ -0.37 0.01 -0.02 -0.04 7.32 6.90 2dx1A1 SER 251 H 0.10 -0.04 0.14 -0.55 8.46 8.12 2dx1A1 SER 251 HA 0.06 0.29 0.74 -0.75 4.49 4.82 2dx1A1 SER 251 HB2 0.03 -0.02 0.17 -0.04 3.95 4.09 2dx1A1 SER 251 HB3 0.02 0.16 0.10 -0.04 3.93 4.17 2dx1A1 GLU 252 H 0.05 0.22 0.17 -0.55 8.60 8.49 2dx1A1 GLU 252 HA 0.07 0.14 0.36 -0.75 4.29 4.11 2dx1A1 GLU 252 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 2dx1A1 GLU 252 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 2dx1A1 GLU 252 HG2 0.04 0.02 0.10 -0.04 2.34 2.46 2dx1A1 GLU 252 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 2dx1A1 GLU 253 H 0.04 0.07 -0.20 -0.55 8.60 7.96 2dx1A1 GLU 253 HA 0.03 0.12 0.33 -0.75 4.29 4.02 2dx1A1 GLU 253 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 2dx1A1 GLU 253 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 2dx1A1 GLU 253 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 2dx1A1 GLU 253 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 2dx1A1 GLN 254 H 0.07 0.07 -0.22 -0.55 8.47 7.84 2dx1A1 GLN 254 HA 0.03 0.09 0.48 -0.75 4.36 4.20 2dx1A1 GLN 254 HB2 0.18 0.00 0.19 -0.04 2.15 2.47 2dx1A1 GLN 254 HB3 0.22 0.08 0.01 -0.04 2.02 2.29 2dx1A1 GLN 254 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 2dx1A1 GLN 254 HG3 0.01 -0.08 0.06 -0.04 2.39 2.34 2dx1A1 GLN 254 HE21 -0.22 0.06 0.03 -0.04 6.97 6.80 2dx1A1 GLN 254 HE22 -0.13 -0.00 0.02 -0.04 7.69 7.53 2dx1A1 LEU 255 H 0.16 0.56 -0.12 -0.55 8.37 8.42 2dx1A1 LEU 255 HA 0.25 0.01 0.33 -0.75 4.35 4.19 2dx1A1 LEU 255 HB2 0.13 0.12 0.07 -0.04 1.64 1.92 2dx1A1 LEU 255 HB3 0.18 -0.04 -0.03 -0.04 1.64 1.71 2dx1A1 LEU 255 HG 0.19 0.16 -0.17 -0.04 1.64 1.79 2dx1A1 LEU 255 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.83 2dx1A1 LEU 255 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.79 2dx1A1 ARG 256 H 0.08 0.41 -0.37 -0.55 8.46 8.02 2dx1A1 ARG 256 HA 0.09 0.06 0.49 -0.75 4.34 4.23 2dx1A1 ARG 256 HB2 0.03 0.13 0.11 -0.04 1.90 2.14 2dx1A1 ARG 256 HB3 0.04 -0.06 0.02 -0.04 1.80 1.76 2dx1A1 ARG 256 HG2 0.06 -0.04 -0.00 -0.04 1.67 1.64 2dx1A1 ARG 256 HG3 0.06 0.33 0.09 -0.04 1.67 2.10 2dx1A1 ARG 256 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 2dx1A1 ARG 256 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.16 2dx1A1 THR 257 H 0.02 0.36 -0.15 -0.55 8.28 7.96 2dx1A1 THR 257 HA -0.04 0.05 0.48 -0.75 4.39 4.13 2dx1A1 THR 257 HB -0.02 -0.00 0.23 -0.04 4.32 4.48 2dx1A1 THR 257 HG23 -0.07 -0.03 -0.21 -0.04 1.22 0.88 2dx1A1 ILE 258 H -0.08 0.84 0.03 -0.55 8.25 8.49 2dx1A1 ILE 258 HA -0.24 0.05 0.53 -0.75 4.18 3.77 2dx1A1 ILE 258 HB -0.67 -0.03 0.10 -0.04 1.89 1.25 2dx1A1 ILE 258 HG12 -0.12 -0.03 -0.04 -0.04 1.49 1.27 2dx1A1 ILE 258 HG13 -0.05 0.20 0.03 -0.04 1.21 1.35 2dx1A1 ILE 258 HG23 -1.02 -0.01 -0.13 -0.04 0.93 -0.27 2dx1A1 ILE 258 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 2dx1A1 PHE 259 H -0.02 0.48 -0.01 -0.55 8.34 8.24 2dx1A1 PHE 259 HA 0.08 0.20 0.77 -0.75 4.62 4.91 2dx1A1 PHE 259 HB2 0.03 0.19 0.11 -0.04 3.15 3.44 2dx1A1 PHE 259 HB3 0.06 -0.16 0.06 -0.04 3.06 2.97 2dx1A1 PHE 259 HD2 0.01 0.06 0.02 -0.04 7.28 7.32 2dx1A1 PHE 259 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.14 2dx1A1 PHE 259 HZ -0.05 0.03 -0.15 -0.04 7.32 7.12 2dx1A1 GLY 260 H 0.08 0.40 -0.14 -0.55 8.43 8.22 2dx1A1 GLY 260 HA2 0.05 0.18 0.39 -0.51 4.01 4.11 2dx1A1 GLY 260 HA3 0.04 0.01 0.44 -0.51 4.01 3.99 2dx1A1 ASN 261 H 0.20 0.18 0.15 -0.55 8.53 8.52 2dx1A1 ASN 261 HA 0.09 0.19 0.78 -0.75 4.76 5.06 2dx1A1 ASN 261 HB2 0.06 -0.07 0.24 -0.04 2.88 3.06 2dx1A1 ASN 261 HB3 0.07 0.07 0.07 -0.04 2.79 2.95 2dx1A1 ASN 261 HD21 0.07 0.39 0.18 -0.04 7.03 7.62 2dx1A1 ASN 261 HD22 0.05 -0.03 0.10 -0.04 7.74 7.82 2dx1A1 ILE 262 H 0.23 0.61 -0.42 -0.55 8.25 8.12 2dx1A1 ILE 262 HA -0.06 0.02 0.35 -0.75 4.18 3.73 2dx1A1 ILE 262 HB 0.30 0.33 0.17 -0.04 1.89 2.65 2dx1A1 ILE 262 HG12 0.03 0.02 -0.00 -0.04 1.49 1.49 2dx1A1 ILE 262 HG13 -0.07 -0.08 0.04 -0.04 1.21 1.06 2dx1A1 ILE 262 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 2dx1A1 ILE 262 HD13 -0.23 0.01 0.04 -0.04 0.88 0.66 2dx1A1 GLU 263 H 0.05 0.18 -0.34 -0.55 8.60 7.94 2dx1A1 GLU 263 HA 0.07 0.12 0.55 -0.75 4.29 4.27 2dx1A1 GLU 263 HB2 0.03 0.02 0.04 -0.04 2.09 2.14 2dx1A1 GLU 263 HB3 0.04 0.03 -0.02 -0.04 1.99 1.99 2dx1A1 GLU 263 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2dx1A1 GLU 263 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2dx1A1 ASP 264 H 0.04 0.33 -0.15 -0.55 8.40 8.07 2dx1A1 ASP 264 HA 0.01 0.08 0.49 -0.75 4.63 4.45 2dx1A1 ASP 264 HB2 0.01 0.12 0.16 -0.04 2.71 2.96 2dx1A1 ASP 264 HB3 0.01 -0.01 0.06 -0.04 2.70 2.71 2dx1A1 ILE 265 H -0.02 0.45 -0.04 -0.55 8.25 8.09 2dx1A1 ILE 265 HA -0.04 0.04 0.40 -0.75 4.18 3.83 2dx1A1 ILE 265 HB -0.15 0.11 0.14 -0.04 1.89 1.95 2dx1A1 ILE 265 HG12 -0.31 -0.01 -0.03 -0.04 1.49 1.10 2dx1A1 ILE 265 HG13 -0.15 0.08 -0.02 -0.04 1.21 1.08 2dx1A1 ILE 265 HG23 -0.12 -0.00 -0.10 -0.04 0.93 0.67 2dx1A1 ILE 265 HD13 -0.75 0.00 -0.03 -0.04 0.88 0.06 2dx1A1 TYR 266 H 0.10 0.41 -0.36 -0.55 8.29 7.88 2dx1A1 TYR 266 HA -0.10 0.02 0.39 -0.75 4.56 4.12 2dx1A1 TYR 266 HB2 -0.09 0.07 0.13 -0.04 3.06 3.13 2dx1A1 TYR 266 HB3 -0.06 0.12 0.15 -0.04 2.98 3.14 2dx1A1 TYR 266 HD2 -0.08 -0.02 0.01 -0.04 7.15 7.01 2dx1A1 TYR 266 HE2 -0.06 0.04 -0.02 -0.04 6.85 6.77 2dx1A1 ARG 267 H 0.00 0.37 -0.21 -0.55 8.46 8.07 2dx1A1 ARG 267 HA -0.24 0.05 0.51 -0.75 4.34 3.90 2dx1A1 ARG 267 HB2 -0.08 -0.01 0.12 -0.04 1.90 1.88 2dx1A1 ARG 267 HB3 -0.03 0.10 0.25 -0.04 1.80 2.08 2dx1A1 ARG 267 HG2 -0.03 0.03 -0.23 -0.04 1.67 1.39 2dx1A1 ARG 267 HG3 -0.06 -0.05 -0.09 -0.04 1.67 1.43 2dx1A1 ARG 267 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 2dx1A1 ARG 267 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2dx1A1 CYS 268 H -0.01 0.61 -0.03 -0.55 8.50 8.52 2dx1A1 CYS 268 HA 0.01 0.02 0.45 -0.75 4.58 4.31 2dx1A1 CYS 268 HB2 0.02 0.10 0.16 -0.04 2.97 3.21 2dx1A1 CYS 268 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.90 2dx1A1 GLN 269 H 0.05 0.63 -0.14 -0.55 8.47 8.46 2dx1A1 GLN 269 HA 0.20 -0.02 0.39 -0.75 4.36 4.17 2dx1A1 GLN 269 HB2 0.12 0.23 0.13 -0.04 2.15 2.59 2dx1A1 GLN 269 HB3 0.07 0.05 -0.02 -0.04 2.02 2.07 2dx1A1 GLN 269 HG2 0.11 0.01 -0.06 -0.04 2.40 2.41 2dx1A1 GLN 269 HG3 0.30 -0.04 0.01 -0.04 2.39 2.62 2dx1A1 GLN 269 HE21 0.52 0.01 -0.05 -0.04 6.97 7.41 2dx1A1 GLN 269 HE22 0.71 -0.02 -0.03 -0.04 7.69 8.31 2dx1A1 LYS 270 H -0.08 0.45 -0.32 -0.55 8.42 7.92 2dx1A1 LYS 270 HA -0.04 0.03 0.48 -0.75 4.32 4.04 2dx1A1 LYS 270 HB2 -0.20 0.16 0.21 -0.04 1.87 1.99 2dx1A1 LYS 270 HB3 -0.13 -0.06 0.05 -0.04 1.79 1.61 2dx1A1 LYS 270 HG2 -0.15 -0.05 0.06 -0.04 1.46 1.28 2dx1A1 LYS 270 HG3 -0.50 0.22 0.11 -0.04 1.46 1.24 2dx1A1 LYS 270 HD2 -0.23 -0.04 0.02 -0.04 1.69 1.39 2dx1A1 LYS 270 HD3 -0.50 -0.01 -0.00 -0.04 1.68 1.13 2dx1A1 LYS 270 HE2 -1.16 0.04 -0.12 -0.04 2.99 1.71 2dx1A1 LYS 270 HE3 -0.37 0.00 0.05 -0.04 2.99 2.63 2dx1A1 ALA 271 H 0.00 0.39 -0.23 -0.55 8.40 8.02 2dx1A1 ALA 271 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2dx1A1 ALA 271 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 2dx1A1 PHE 272 H 0.14 0.57 -0.03 -0.55 8.34 8.47 2dx1A1 PHE 272 HA -0.48 0.01 0.36 -0.75 4.62 3.76 2dx1A1 PHE 272 HB2 -0.31 0.06 0.07 -0.04 3.15 2.94 2dx1A1 PHE 272 HB3 -0.10 0.08 0.12 -0.04 3.06 3.12 2dx1A1 PHE 272 HD2 -0.66 0.02 -0.06 -0.04 7.28 6.54 2dx1A1 PHE 272 HE2 -0.38 0.04 -0.19 -0.04 7.38 6.80 2dx1A1 PHE 272 HZ -2.16 -0.03 -0.11 -0.04 7.32 4.98 2dx1A1 VAL 273 H 0.03 0.69 -0.20 -0.55 8.24 8.21 2dx1A1 VAL 273 HA -0.21 -0.02 0.40 -0.75 4.13 3.55 2dx1A1 VAL 273 HB -0.02 0.15 0.17 -0.04 2.12 2.38 2dx1A1 VAL 273 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2dx1A1 VAL 273 HG23 0.07 0.02 0.00 -0.04 0.95 1.01 2dx1A1 LYS 274 H -0.06 0.50 -0.19 -0.55 8.42 8.12 2dx1A1 LYS 274 HA -0.05 -0.02 0.35 -0.75 4.32 3.84 2dx1A1 LYS 274 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 2dx1A1 LYS 274 HB3 -0.02 0.20 0.19 -0.04 1.79 2.11 2dx1A1 LYS 274 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 2dx1A1 LYS 274 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.23 2dx1A1 LYS 274 HD2 -0.03 -0.04 0.14 -0.04 1.69 1.73 2dx1A1 LYS 274 HD3 -0.02 0.01 0.04 -0.04 1.68 1.66 2dx1A1 LYS 274 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2dx1A1 LYS 274 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2dx1A1 ALA 275 H -0.12 0.52 -0.21 -0.55 8.40 8.04 2dx1A1 ALA 275 HA -0.04 0.02 0.47 -0.75 4.34 4.04 2dx1A1 ALA 275 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 2dx1A1 LEU 276 H -0.33 0.55 -0.18 -0.55 8.37 7.86 2dx1A1 LEU 276 HA -0.21 0.00 0.49 -0.75 4.35 3.88 2dx1A1 LEU 276 HB2 -0.34 0.13 0.21 -0.04 1.64 1.61 2dx1A1 LEU 276 HB3 -0.20 -0.07 -0.05 -0.04 1.64 1.28 2dx1A1 LEU 276 HG -1.44 0.16 -0.03 -0.04 1.64 0.29 2dx1A1 LEU 276 HD13 -0.32 -0.02 -0.10 -0.04 0.93 0.44 2dx1A1 LEU 276 HD23 -0.35 -0.03 -0.06 -0.04 0.89 0.41 2dx1A1 GLU 277 H -0.12 0.69 0.05 -0.55 8.60 8.67 2dx1A1 GLU 277 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 2dx1A1 GLU 277 HB2 -0.04 0.11 0.11 -0.04 2.09 2.23 2dx1A1 GLU 277 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2dx1A1 GLU 277 HG2 -0.10 -0.06 0.04 -0.04 2.34 2.18 2dx1A1 GLU 277 HG3 -0.10 0.17 0.10 -0.04 2.34 2.48 2dx1A1 GLN 278 H -0.03 0.38 -0.41 -0.55 8.47 7.87 2dx1A1 GLN 278 HA 0.03 0.05 0.45 -0.75 4.36 4.13 2dx1A1 GLN 278 HB2 -0.01 0.08 0.08 -0.04 2.15 2.26 2dx1A1 GLN 278 HB3 0.01 -0.08 0.10 -0.04 2.02 2.00 2dx1A1 GLN 278 HG2 -0.01 0.35 0.12 -0.04 2.40 2.82 2dx1A1 GLN 278 HG3 -0.00 -0.08 0.02 -0.04 2.39 2.29 2dx1A1 GLN 278 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 2dx1A1 GLN 278 HE22 0.01 -0.01 0.07 -0.04 7.69 7.71 2dx1A1 ARG 279 H 0.02 0.48 -0.45 -0.55 8.46 7.95 2dx1A1 ARG 279 HA 0.03 0.05 0.67 -0.75 4.34 4.33 2dx1A1 ARG 279 HB2 0.03 0.14 0.13 -0.04 1.90 2.17 2dx1A1 ARG 279 HB3 0.05 -0.07 0.17 -0.04 1.80 1.91 2dx1A1 ARG 279 HG2 0.00 0.08 0.03 -0.04 1.67 1.75 2dx1A1 ARG 279 HG3 0.01 -0.09 0.12 -0.04 1.67 1.67 2dx1A1 ARG 279 HD2 0.04 0.05 0.16 -0.04 3.22 3.42 2dx1A1 ARG 279 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2dx1A1 PHE 280 H 0.17 0.36 -0.33 -0.55 8.34 7.99 2dx1A1 PHE 280 HA -0.01 -0.05 0.41 -0.75 4.62 4.22 2dx1A1 PHE 280 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.15 2dx1A1 PHE 280 HB3 -0.02 0.15 0.17 -0.04 3.06 3.32 2dx1A1 PHE 280 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.15 2dx1A1 PHE 280 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 2dx1A1 PHE 280 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 2dx1A1 ASN 281 H -0.30 0.16 0.13 -0.55 8.53 7.99 2dx1A1 ASN 281 HA -0.23 0.11 0.56 -0.75 4.76 4.45 2dx1A1 ASN 281 HB2 -0.15 0.09 -0.00 -0.04 2.88 2.77 2dx1A1 ASN 281 HB3 -0.26 0.10 0.01 -0.04 2.79 2.59 2dx1A1 ASN 281 HD21 -0.11 -0.05 -0.01 -0.04 7.03 6.83 2dx1A1 ASN 281 HD22 -0.12 0.07 -0.05 -0.04 7.74 7.60 2dx1A1 ARG 282 H -0.35 0.37 0.03 -0.55 8.46 7.95 2dx1A1 ARG 282 HA -0.64 0.06 0.21 -0.75 4.34 3.22 2dx1A1 ARG 282 HB2 -0.04 0.09 0.08 -0.04 1.90 1.99 2dx1A1 ARG 282 HB3 -0.08 -0.08 0.08 -0.04 1.80 1.68 2dx1A1 ARG 282 HG2 -0.00 -0.01 -0.18 -0.04 1.67 1.44 2dx1A1 ARG 282 HG3 0.09 0.01 0.01 -0.04 1.67 1.74 2dx1A1 ARG 282 HD2 0.10 0.03 -0.00 -0.04 3.22 3.31 2dx1A1 ARG 282 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2dx1A1 GLU 283 H -0.14 0.02 -0.22 -0.55 8.60 7.72 2dx1A1 GLU 283 HA -0.04 0.07 0.41 -0.75 4.29 3.97 2dx1A1 GLU 283 HB2 -0.06 -0.07 0.07 -0.04 2.09 1.99 2dx1A1 GLU 283 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2dx1A1 GLU 283 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.22 2dx1A1 GLU 283 HG3 -0.04 0.02 0.02 -0.04 2.34 2.29 2dx1A1 ARG 284 H -0.13 0.02 -0.17 -0.55 8.46 7.63 2dx1A1 ARG 284 HA 0.05 0.25 0.92 -0.75 4.34 4.80 2dx1A1 ARG 284 HB2 -0.14 -0.03 0.16 -0.04 1.90 1.84 2dx1A1 ARG 284 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.77 2dx1A1 ARG 284 HG2 0.08 0.10 -0.12 -0.04 1.67 1.69 2dx1A1 ARG 284 HG3 -0.01 -0.07 -0.13 -0.04 1.67 1.42 2dx1A1 ARG 284 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2dx1A1 ARG 284 HD3 0.16 0.01 -0.01 -0.04 3.22 3.35 2dx1A1 PRO 285 HA -0.27 0.03 0.38 -0.51 4.44 4.07 2dx1A1 PRO 285 HB2 0.14 -0.05 0.12 -0.04 2.28 2.44 2dx1A1 PRO 285 HB3 0.25 0.01 0.04 -0.04 2.02 2.27 2dx1A1 PRO 285 HG2 0.10 0.01 0.05 -0.04 2.03 2.15 2dx1A1 PRO 285 HG3 -0.11 0.07 -0.01 -0.04 2.03 1.94 2dx1A1 PRO 285 HD2 0.08 0.02 0.15 -0.04 3.68 3.88 2dx1A1 PRO 285 HD3 -0.06 0.44 -0.60 -0.04 3.65 3.39 2dx1A1 HIS 286 H 0.30 0.15 -0.13 -0.55 8.41 8.19 2dx1A1 HIS 286 HA 0.08 0.07 0.20 -0.75 4.63 4.23 2dx1A1 HIS 286 HB2 0.12 0.05 0.16 -0.04 3.26 3.55 2dx1A1 HIS 286 HB3 0.07 0.18 0.12 -0.04 3.20 3.53 2dx1A1 HIS 286 HD2 0.13 -0.01 -0.10 -0.04 6.97 6.94 2dx1A1 HIS 286 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2dx1A1 LEU 287 H -0.42 0.46 -0.66 -0.55 8.37 7.21 2dx1A1 LEU 287 HA -0.06 0.08 0.81 -0.75 4.35 4.42 2dx1A1 LEU 287 HB2 -0.26 0.14 0.10 -0.04 1.64 1.59 2dx1A1 LEU 287 HB3 -0.18 -0.10 0.13 -0.04 1.64 1.46 2dx1A1 LEU 287 HG -1.17 -0.03 -0.07 -0.04 1.64 0.33 2dx1A1 LEU 287 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 2dx1A1 LEU 287 HD23 -0.15 0.00 -0.02 -0.04 0.89 0.68 2dx1A1 SER 288 H -0.04 0.80 0.13 -0.55 8.46 8.80 2dx1A1 SER 288 HA 0.01 0.09 0.48 -0.75 4.49 4.32 2dx1A1 SER 288 HB2 0.12 0.01 0.06 -0.04 3.95 4.10 2dx1A1 SER 288 HB3 0.13 0.02 -0.11 -0.04 3.93 3.93 2dx1A1 GLU 289 H 0.05 0.31 0.22 -0.55 8.60 8.63 2dx1A1 GLU 289 HA 0.08 0.04 0.92 -0.75 4.29 4.57 2dx1A1 GLU 289 HB2 0.05 0.07 0.23 -0.04 2.09 2.41 2dx1A1 GLU 289 HB3 0.07 -0.13 0.05 -0.04 1.99 1.93 2dx1A1 GLU 289 HG2 0.15 -0.17 -0.03 -0.04 2.34 2.25 2dx1A1 GLU 289 HG3 0.10 0.32 -0.10 -0.04 2.34 2.62 2dx1A1 LEU 290 H 0.06 0.13 0.12 -0.55 8.37 8.13 2dx1A1 LEU 290 HA 0.11 0.28 0.94 -0.75 4.35 4.93 2dx1A1 LEU 290 HB2 0.12 0.02 -0.05 -0.04 1.64 1.68 2dx1A1 LEU 290 HB3 0.25 0.02 -0.01 -0.04 1.64 1.86 2dx1A1 LEU 290 HG 0.09 0.01 -0.38 -0.04 1.64 1.31 2dx1A1 LEU 290 HD13 0.11 0.01 -0.10 -0.04 0.93 0.91 2dx1A1 LEU 290 HD23 0.07 0.04 -0.19 -0.04 0.89 0.77 2dx1A1 GLY 291 H 0.06 0.08 0.10 -0.55 8.43 8.12 2dx1A1 GLY 291 HA2 0.09 0.15 0.35 -0.51 4.01 4.08 2dx1A1 GLY 291 HA3 0.04 0.02 0.12 -0.51 4.01 3.68 2dx1A1 ALA 292 H 0.09 0.12 -0.20 -0.55 8.40 7.86 2dx1A1 ALA 292 HA 0.09 0.05 0.30 -0.75 4.34 4.03 2dx1A1 ALA 292 HB3 0.07 0.04 -0.02 -0.04 1.41 1.46 2dx1A1 CYS 293 H 0.15 0.13 -0.59 -0.55 8.50 7.64 2dx1A1 CYS 293 HA 0.14 0.05 0.38 -0.75 4.58 4.40 2dx1A1 CYS 293 HB2 0.05 0.02 0.06 -0.04 2.97 3.05 2dx1A1 CYS 293 HB3 0.09 0.16 0.07 -0.04 2.97 3.24 2dx1A1 PHE 294 H 0.44 0.44 -0.07 -0.55 8.34 8.60 2dx1A1 PHE 294 HA 0.37 0.05 0.45 -0.75 4.62 4.73 2dx1A1 PHE 294 HB2 0.08 0.08 0.22 -0.04 3.15 3.49 2dx1A1 PHE 294 HB3 0.09 0.01 -0.00 -0.04 3.06 3.11 2dx1A1 PHE 294 HD2 -0.09 0.12 -0.04 -0.04 7.28 7.22 2dx1A1 PHE 294 HE2 -0.53 -0.01 -0.07 -0.04 7.38 6.73 2dx1A1 PHE 294 HZ 0.15 -0.01 -0.07 -0.04 7.32 7.35 2dx1A1 LEU 295 H 0.24 0.59 -0.05 -0.55 8.37 8.61 2dx1A1 LEU 295 HA 0.14 0.01 0.31 -0.75 4.35 4.07 2dx1A1 LEU 295 HB2 0.11 0.05 0.13 -0.04 1.64 1.88 2dx1A1 LEU 295 HB3 0.08 -0.03 0.00 -0.04 1.64 1.65 2dx1A1 LEU 295 HG 0.10 0.08 -0.04 -0.04 1.64 1.73 2dx1A1 LEU 295 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.88 2dx1A1 LEU 295 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 2dx1A1 GLU 296 H 0.16 0.45 -0.36 -0.55 8.60 8.30 2dx1A1 GLU 296 HA 0.03 0.04 0.49 -0.75 4.29 4.09 2dx1A1 GLU 296 HB2 0.18 0.07 0.02 -0.04 2.09 2.33 2dx1A1 GLU 296 HB3 -0.00 -0.08 0.13 -0.04 1.99 1.99 2dx1A1 GLU 296 HG2 0.05 -0.10 0.01 -0.04 2.34 2.26 2dx1A1 GLU 296 HG3 0.10 0.72 0.17 -0.04 2.34 3.29 2dx1A1 HIS 297 H 0.16 0.61 -0.39 -0.55 8.41 8.24 2dx1A1 HIS 297 HA -0.17 0.14 0.97 -0.75 4.63 4.82 2dx1A1 HIS 297 HB2 -0.47 0.16 0.11 -0.04 3.26 3.02 2dx1A1 HIS 297 HB3 -0.86 -0.14 0.15 -0.04 3.20 2.31 2dx1A1 HIS 297 HD2 0.05 0.12 -0.14 -0.04 6.97 6.96 2dx1A1 HIS 297 HE1 0.01 -0.04 -0.12 -0.04 7.75 7.56 2dx1A1 GLN 298 H 0.04 0.39 -0.22 -0.55 8.47 8.14 2dx1A1 GLN 298 HA 0.18 0.07 0.33 -0.75 4.36 4.19 2dx1A1 GLN 298 HB2 0.08 0.19 0.17 -0.04 2.15 2.55 2dx1A1 GLN 298 HB3 0.03 -0.13 0.14 -0.04 2.02 2.03 2dx1A1 GLN 298 HG2 0.06 -0.04 -0.14 -0.04 2.40 2.24 2dx1A1 GLN 298 HG3 0.10 0.01 0.01 -0.04 2.39 2.48 2dx1A1 GLN 298 HE21 0.05 -0.00 0.00 -0.04 6.97 6.98 2dx1A1 GLN 298 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.64 2dx1A1 ALA 299 H -0.02 0.17 -0.09 -0.55 8.40 7.91 2dx1A1 ALA 299 HA 0.02 0.05 0.38 -0.75 4.34 4.03 2dx1A1 ALA 299 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2dx1A1 ASP 300 H -0.14 0.16 -0.36 -0.55 8.40 7.51 2dx1A1 ASP 300 HA -0.06 -0.02 0.41 -0.75 4.63 4.20 2dx1A1 ASP 300 HB2 -0.44 0.22 0.14 -0.04 2.71 2.59 2dx1A1 ASP 300 HB3 -0.16 -0.07 0.08 -0.04 2.70 2.51 2dx1A1 PHE 301 H -0.13 0.62 -0.11 -0.55 8.34 8.17 2dx1A1 PHE 301 HA 0.18 0.02 0.52 -0.75 4.62 4.57 2dx1A1 PHE 301 HB2 -0.04 0.18 0.11 -0.04 3.15 3.36 2dx1A1 PHE 301 HB3 -0.08 -0.06 0.09 -0.04 3.06 2.97 2dx1A1 PHE 301 HD2 -0.13 -0.01 -0.06 -0.04 7.28 7.04 2dx1A1 PHE 301 HE2 -0.48 -0.02 -0.04 -0.04 7.38 6.79 2dx1A1 PHE 301 HZ -2.29 -0.02 -0.06 -0.04 7.32 4.90 2dx1A1 GLN 302 H 0.12 0.52 -0.40 -0.55 8.47 8.16 2dx1A1 GLN 302 HA 0.14 0.04 0.47 -0.75 4.36 4.26 2dx1A1 GLN 302 HB2 0.07 0.26 0.20 -0.04 2.15 2.63 2dx1A1 GLN 302 HB3 0.07 -0.10 0.11 -0.04 2.02 2.06 2dx1A1 GLN 302 HG2 0.08 0.12 0.03 -0.04 2.40 2.59 2dx1A1 GLN 302 HG3 0.05 -0.08 0.06 -0.04 2.39 2.38 2dx1A1 GLN 302 HE21 0.06 0.02 -0.04 -0.04 6.97 6.97 2dx1A1 GLN 302 HE22 0.08 0.03 -0.11 -0.04 7.69 7.65 2dx1A1 ILE 303 H 0.15 0.45 -0.31 -0.55 8.25 7.99 2dx1A1 ILE 303 HA 0.09 0.03 0.45 -0.75 4.18 4.00 2dx1A1 ILE 303 HB 0.04 -0.11 0.14 -0.04 1.89 1.92 2dx1A1 ILE 303 HG12 0.13 0.77 0.22 -0.04 1.49 2.57 2dx1A1 ILE 303 HG13 0.02 -0.07 -0.22 -0.04 1.21 0.90 2dx1A1 ILE 303 HG23 0.04 0.02 0.05 -0.04 0.93 0.99 2dx1A1 ILE 303 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.73 2dx1A1 TYR 304 H 0.41 0.50 -0.55 -0.55 8.29 8.10 2dx1A1 TYR 304 HA 0.17 0.01 0.51 -0.75 4.56 4.49 2dx1A1 TYR 304 HB2 0.14 0.26 0.13 -0.04 3.06 3.56 2dx1A1 TYR 304 HB3 0.13 -0.02 0.01 -0.04 2.98 3.07 2dx1A1 TYR 304 HD2 0.17 0.05 0.04 -0.04 7.15 7.37 2dx1A1 TYR 304 HE2 0.20 0.02 0.06 -0.04 6.85 7.09 2dx1A1 SER 305 H 0.19 0.44 -0.18 -0.55 8.46 8.37 2dx1A1 SER 305 HA 0.12 0.06 0.38 -0.75 4.49 4.30 2dx1A1 SER 305 HB2 0.10 0.24 0.21 -0.04 3.95 4.46 2dx1A1 SER 305 HB3 0.07 -0.02 -0.04 -0.04 3.93 3.90 2dx1A1 GLU 306 H 0.10 0.20 -0.18 -0.55 8.60 8.17 2dx1A1 GLU 306 HA 0.04 0.07 0.41 -0.75 4.29 4.05 2dx1A1 GLU 306 HB2 0.06 0.01 0.13 -0.04 2.09 2.24 2dx1A1 GLU 306 HB3 0.08 0.05 0.13 -0.04 1.99 2.21 2dx1A1 GLU 306 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.26 2dx1A1 GLU 306 HG3 0.03 0.02 0.04 -0.04 2.34 2.38 2dx1A1 TYR 307 H 0.17 0.31 -0.16 -0.55 8.29 8.05 2dx1A1 TYR 307 HA 0.02 -0.06 0.39 -0.75 4.56 4.16 2dx1A1 TYR 307 HB2 -0.07 -0.04 0.13 -0.04 3.06 3.04 2dx1A1 TYR 307 HB3 -0.02 0.13 0.18 -0.04 2.98 3.23 2dx1A1 TYR 307 HD2 0.00 -0.11 -0.10 -0.04 7.15 6.90 2dx1A1 TYR 307 HE2 -0.03 0.14 0.04 -0.04 6.85 6.97 2dx1A1 CYS 308 H 0.21 0.76 0.02 -0.55 8.50 8.93 2dx1A1 CYS 308 HA 0.04 0.01 0.46 -0.75 4.58 4.34 2dx1A1 CYS 308 HB2 0.12 0.06 0.12 -0.04 2.97 3.22 2dx1A1 CYS 308 HB3 0.06 -0.00 0.08 -0.04 2.97 3.07 2dx1A1 ASN 309 H 0.03 0.56 -0.23 -0.55 8.53 8.34 2dx1A1 ASN 309 HA -0.00 0.02 0.50 -0.75 4.76 4.53 2dx1A1 ASN 309 HB2 0.01 0.12 0.26 -0.04 2.88 3.24 2dx1A1 ASN 309 HB3 -0.00 -0.08 -0.01 -0.04 2.79 2.66 2dx1A1 ASN 309 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 2dx1A1 ASN 309 HD22 0.03 -0.07 -0.12 -0.04 7.74 7.53 2dx1A1 ASN 310 H -0.07 0.52 -0.09 -0.55 8.53 8.35 2dx1A1 ASN 310 HA -0.06 0.04 0.68 -0.75 4.76 4.67 2dx1A1 ASN 310 HB2 -0.05 -0.06 0.12 -0.04 2.88 2.85 2dx1A1 ASN 310 HB3 -0.13 0.10 0.15 -0.04 2.79 2.87 2dx1A1 ASN 310 HD21 -0.08 0.15 0.08 -0.04 7.03 7.14 2dx1A1 ASN 310 HD22 -0.14 -0.05 -0.09 -0.04 7.74 7.42 2dx1A1 HIS 311 H -0.07 0.28 -0.37 -0.55 8.41 7.71 2dx1A1 HIS 311 HA -0.25 0.03 0.36 -0.75 4.63 4.02 2dx1A1 HIS 311 HB2 -0.24 0.04 0.16 -0.04 3.26 3.18 2dx1A1 HIS 311 HB3 -0.13 0.15 0.12 -0.04 3.20 3.31 2dx1A1 HIS 311 HD2 -0.10 0.03 0.04 -0.04 6.97 6.90 2dx1A1 HIS 311 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 2dx1A1 PRO 312 HA -0.23 0.03 0.52 -0.51 4.44 4.24 2dx1A1 PRO 312 HB2 -0.08 0.02 0.07 -0.04 2.28 2.25 2dx1A1 PRO 312 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.96 2dx1A1 PRO 312 HG2 -0.06 0.06 0.08 -0.04 2.03 2.07 2dx1A1 PRO 312 HG3 -0.08 0.00 0.06 -0.04 2.03 1.97 2dx1A1 PRO 312 HD2 -0.05 0.34 -0.15 -0.04 3.68 3.78 2dx1A1 PRO 312 HD3 0.00 0.25 0.10 -0.04 3.65 3.96 2dx1A1 ASN 313 H -0.11 0.32 -0.24 -0.55 8.53 7.95 2dx1A1 ASN 313 HA -0.09 -0.03 0.42 -0.75 4.76 4.30 2dx1A1 ASN 313 HB2 -0.08 0.28 0.19 -0.04 2.88 3.22 2dx1A1 ASN 313 HB3 -0.07 -0.10 0.06 -0.04 2.79 2.65 2dx1A1 ASN 313 HD21 -0.04 -0.01 0.06 -0.04 7.03 7.00 2dx1A1 ASN 313 HD22 -0.06 0.06 0.15 -0.04 7.74 7.85 2dx1A1 ALA 314 H -0.16 0.41 -0.06 -0.55 8.40 8.04 2dx1A1 ALA 314 HA -0.13 0.00 0.42 -0.75 4.34 3.88 2dx1A1 ALA 314 HB3 -0.15 0.06 0.20 -0.04 1.41 1.48 2dx1A1 CYS 315 H -0.30 0.58 -0.14 -0.55 8.50 8.09 2dx1A1 CYS 315 HA -0.15 -0.04 0.41 -0.75 4.58 4.05 2dx1A1 CYS 315 HB2 -0.23 0.19 0.18 -0.04 2.97 3.07 2dx1A1 CYS 315 HB3 -0.15 -0.09 0.02 -0.04 2.97 2.72 2dx1A1 VAL 316 H -0.13 0.49 -0.17 -0.55 8.24 7.88 2dx1A1 VAL 316 HA -0.07 0.00 0.48 -0.75 4.13 3.78 2dx1A1 VAL 316 HB -0.08 0.13 0.19 -0.04 2.12 2.32 2dx1A1 VAL 316 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.74 2dx1A1 VAL 316 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 2dx1A1 GLU 317 H -0.09 0.63 -0.06 -0.55 8.60 8.53 2dx1A1 GLU 317 HA -0.08 -0.02 0.37 -0.75 4.29 3.81 2dx1A1 GLU 317 HB2 -0.07 0.01 0.09 -0.04 2.09 2.07 2dx1A1 GLU 317 HB3 -0.09 0.15 0.09 -0.04 1.99 2.10 2dx1A1 GLU 317 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 2dx1A1 GLU 317 HG3 -0.06 -0.01 -0.16 -0.04 2.34 2.06 2dx1A1 LEU 318 H -0.09 0.68 -0.23 -0.55 8.37 8.19 2dx1A1 LEU 318 HA 0.00 -0.03 0.40 -0.75 4.35 3.96 2dx1A1 LEU 318 HB2 -0.08 0.13 0.18 -0.04 1.64 1.83 2dx1A1 LEU 318 HB3 -0.05 -0.11 -0.06 -0.04 1.64 1.39 2dx1A1 LEU 318 HG -0.12 0.12 0.03 -0.04 1.64 1.62 2dx1A1 LEU 318 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 2dx1A1 LEU 318 HD23 -0.10 -0.04 -0.04 -0.04 0.89 0.67 2dx1A1 SER 319 H -0.05 0.81 0.00 -0.55 8.46 8.68 2dx1A1 SER 319 HA -0.01 -0.05 0.39 -0.75 4.49 4.07 2dx1A1 SER 319 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 2dx1A1 SER 319 HB3 -0.05 0.11 0.21 -0.04 3.93 4.17 2dx1A1 ARG 320 H -0.05 0.59 -0.20 -0.55 8.46 8.24 2dx1A1 ARG 320 HA -0.05 -0.03 0.34 -0.75 4.34 3.85 2dx1A1 ARG 320 HB2 -0.07 0.06 0.13 -0.04 1.90 1.97 2dx1A1 ARG 320 HB3 -0.10 0.14 0.19 -0.04 1.80 1.99 2dx1A1 ARG 320 HG2 -0.11 -0.02 -0.17 -0.04 1.67 1.32 2dx1A1 ARG 320 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.54 2dx1A1 ARG 320 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 2dx1A1 ARG 320 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.11 2dx1A1 LEU 321 H -0.10 0.67 0.02 -0.55 8.37 8.42 2dx1A1 LEU 321 HA -0.25 -0.05 0.38 -0.75 4.35 3.67 2dx1A1 LEU 321 HB2 0.04 0.09 0.10 -0.04 1.64 1.84 2dx1A1 LEU 321 HB3 -0.19 -0.10 0.04 -0.04 1.64 1.34 2dx1A1 LEU 321 HG -0.19 0.32 0.12 -0.04 1.64 1.85 2dx1A1 LEU 321 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2dx1A1 LEU 321 HD23 -1.03 -0.04 0.02 -0.04 0.89 -0.19 2dx1A1 THR 322 H 0.02 0.77 -0.30 -0.55 8.28 8.22 2dx1A1 THR 322 HA 0.14 -0.08 0.35 -0.75 4.39 4.04 2dx1A1 THR 322 HB 0.03 0.33 0.17 -0.04 4.32 4.81 2dx1A1 THR 322 HG23 0.06 -0.05 -0.07 -0.04 1.22 1.12 2dx1A1 LYS 323 H -0.00 0.60 -0.34 -0.55 8.42 8.13 2dx1A1 LYS 323 HA 0.02 0.04 0.54 -0.75 4.32 4.16 2dx1A1 LYS 323 HB2 -0.02 0.11 0.12 -0.04 1.87 2.04 2dx1A1 LYS 323 HB3 -0.01 -0.11 0.20 -0.04 1.79 1.83 2dx1A1 LYS 323 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 2dx1A1 LYS 323 HG3 -0.01 0.26 0.09 -0.04 1.46 1.76 2dx1A1 LYS 323 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 2dx1A1 LYS 323 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 2dx1A1 LYS 323 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 2dx1A1 LYS 323 HE3 -0.02 0.04 -0.20 -0.04 2.99 2.77 2dx1A1 LEU 324 H 0.04 0.70 -0.50 -0.55 8.37 8.06 2dx1A1 LEU 324 HA -0.00 0.14 1.08 -0.75 4.35 4.82 2dx1A1 LEU 324 HB2 0.16 0.01 0.25 -0.04 1.64 2.01 2dx1A1 LEU 324 HB3 0.09 -0.10 0.08 -0.04 1.64 1.68 2dx1A1 LEU 324 HG -0.06 0.18 -0.17 -0.04 1.64 1.55 2dx1A1 LEU 324 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 2dx1A1 LEU 324 HD23 -0.02 0.10 -0.17 -0.04 0.89 0.76 2dx1A1 SER 325 H -0.06 0.26 0.10 -0.55 8.46 8.20 2dx1A1 SER 325 HA -0.18 0.08 0.34 -0.75 4.49 3.98 2dx1A1 SER 325 HB2 -0.39 0.03 0.10 -0.04 3.95 3.65 2dx1A1 SER 325 HB3 -0.13 0.06 0.17 -0.04 3.93 3.99 2dx1A1 LYS 326 H -0.21 0.11 -0.19 -0.55 8.42 7.59 2dx1A1 LYS 326 HA -0.34 0.04 0.41 -0.75 4.32 3.68 2dx1A1 LYS 326 HB2 -0.29 0.05 0.06 -0.04 1.87 1.65 2dx1A1 LYS 326 HB3 -0.20 -0.01 0.10 -0.04 1.79 1.65 2dx1A1 LYS 326 HG2 -0.07 -0.10 -0.01 -0.04 1.46 1.24 2dx1A1 LYS 326 HG3 -0.51 0.08 -0.11 -0.04 1.46 0.87 2dx1A1 LYS 326 HD2 -0.26 0.06 -0.01 -0.04 1.69 1.44 2dx1A1 LYS 326 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.51 2dx1A1 LYS 326 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 2dx1A1 LYS 326 HE3 0.26 0.04 -0.00 -0.04 2.99 3.24 2dx1A1 TYR 327 H 0.04 0.53 -0.08 -0.55 8.29 8.23 2dx1A1 TYR 327 HA -0.18 0.08 0.68 -0.75 4.56 4.39 2dx1A1 TYR 327 HB2 -0.08 0.29 0.20 -0.04 3.06 3.42 2dx1A1 TYR 327 HB3 -0.17 -0.04 -0.02 -0.04 2.98 2.71 2dx1A1 TYR 327 HD2 -0.34 -0.02 0.04 -0.04 7.15 6.79 2dx1A1 TYR 327 HE2 -0.91 0.02 0.01 -0.04 6.85 5.92 2dx1A1 VAL 328 H 0.09 0.41 -0.07 -0.55 8.24 8.12 2dx1A1 VAL 328 HA 0.32 0.03 0.40 -0.75 4.13 4.13 2dx1A1 VAL 328 HB 0.14 0.05 0.14 -0.04 2.12 2.41 2dx1A1 VAL 328 HG13 0.30 -0.02 -0.11 -0.04 0.97 1.10 2dx1A1 VAL 328 HG23 0.15 0.00 0.01 -0.04 0.95 1.07 2dx1A1 TYR 329 H 0.18 0.56 -0.13 -0.55 8.29 8.35 2dx1A1 TYR 329 HA 0.09 0.04 0.45 -0.75 4.56 4.39 2dx1A1 TYR 329 HB2 0.04 0.07 0.15 -0.04 3.06 3.28 2dx1A1 TYR 329 HB3 0.05 -0.02 0.01 -0.04 2.98 2.97 2dx1A1 TYR 329 HD2 0.05 -0.08 -0.08 -0.04 7.15 6.99 2dx1A1 TYR 329 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2dx1A1 PHE 330 H 0.23 0.48 -0.05 -0.55 8.34 8.45 2dx1A1 PHE 330 HA 0.08 0.01 0.38 -0.75 4.62 4.34 2dx1A1 PHE 330 HB2 -0.09 0.01 0.16 -0.04 3.15 3.18 2dx1A1 PHE 330 HB3 -0.20 0.07 0.23 -0.04 3.06 3.12 2dx1A1 PHE 330 HD2 -0.20 0.00 -0.10 -0.04 7.28 6.94 2dx1A1 PHE 330 HE2 0.22 0.00 -0.09 -0.04 7.38 7.47 2dx1A1 PHE 330 HZ 0.14 -0.05 -0.28 -0.04 7.32 7.09 2dx1A1 PHE 331 H 0.32 0.59 -0.30 -0.55 8.34 8.40 2dx1A1 PHE 331 HA 0.17 0.05 0.45 -0.75 4.62 4.54 2dx1A1 PHE 331 HB2 0.26 0.17 0.14 -0.04 3.15 3.68 2dx1A1 PHE 331 HB3 0.23 -0.10 0.01 -0.04 3.06 3.16 2dx1A1 PHE 331 HD2 0.34 0.01 -0.05 -0.04 7.28 7.54 2dx1A1 PHE 331 HE2 0.28 -0.01 -0.05 -0.04 7.38 7.56 2dx1A1 PHE 331 HZ 0.31 -0.02 -0.05 -0.04 7.32 7.52 2dx1A1 GLU 332 H 0.26 0.43 -0.21 -0.55 8.60 8.53 2dx1A1 GLU 332 HA 0.17 0.01 0.55 -0.75 4.29 4.26 2dx1A1 GLU 332 HB2 0.16 0.11 0.19 -0.04 2.09 2.51 2dx1A1 GLU 332 HB3 0.09 0.06 0.15 -0.04 1.99 2.24 2dx1A1 GLU 332 HG2 0.07 -0.06 0.09 -0.04 2.34 2.40 2dx1A1 GLU 332 HG3 0.08 -0.02 0.05 -0.04 2.34 2.40 2dx1A1 ALA 333 H 0.05 0.73 -0.02 -0.55 8.40 8.62 2dx1A1 ALA 333 HA -0.01 -0.03 0.34 -0.75 4.34 3.88 2dx1A1 ALA 333 HB3 -0.06 0.03 0.08 -0.04 1.41 1.41 2dx1A1 CYS 334 H -0.06 0.28 -0.53 -0.55 8.50 7.64 2dx1A1 CYS 334 HA -0.16 0.04 0.42 -0.75 4.58 4.13 2dx1A1 CYS 334 HB2 0.21 0.15 0.22 -0.04 2.97 3.51 2dx1A1 CYS 334 HB3 -0.21 0.01 -0.02 -0.04 2.97 2.71 2dx1A1 ARG 335 H 0.04 0.37 -0.10 -0.55 8.46 8.21 2dx1A1 ARG 335 HA -0.11 0.05 0.55 -0.75 4.34 4.08 2dx1A1 ARG 335 HB2 0.08 0.10 0.21 -0.04 1.90 2.25 2dx1A1 ARG 335 HB3 0.06 -0.04 0.06 -0.04 1.80 1.83 2dx1A1 ARG 335 HG2 0.07 0.02 0.04 -0.04 1.67 1.76 2dx1A1 ARG 335 HG3 0.21 0.07 0.10 -0.04 1.67 2.01 2dx1A1 ARG 335 HD2 0.17 0.04 0.07 -0.04 3.22 3.47 2dx1A1 ARG 335 HD3 0.32 -0.04 0.07 -0.04 3.22 3.52 2dx1A1 LEU 336 H -0.00 0.54 -0.10 -0.55 8.37 8.26 2dx1A1 LEU 336 HA -0.00 0.00 0.39 -0.75 4.35 3.98 2dx1A1 LEU 336 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2dx1A1 LEU 336 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 2dx1A1 LEU 336 HG -0.01 -0.00 0.15 -0.04 1.64 1.74 2dx1A1 LEU 336 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2dx1A1 LEU 336 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2dx1A1 LEU 337 H -0.06 0.13 -0.90 -0.55 8.37 7.00 2dx1A1 LEU 337 HA -0.03 0.13 0.91 -0.75 4.35 4.60 2dx1A1 LEU 337 HB2 -0.07 0.16 0.06 -0.04 1.64 1.75 2dx1A1 LEU 337 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.55 2dx1A1 LEU 337 HG -0.05 0.26 -0.15 -0.04 1.64 1.67 2dx1A1 LEU 337 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.79 2dx1A1 LEU 337 HD23 -0.02 0.07 -0.06 -0.04 0.89 0.84 2dx1A1 GLN 338 H -0.09 0.22 0.16 -0.55 8.47 8.22 2dx1A1 GLN 338 HA -0.07 0.15 0.83 -0.75 4.36 4.52 2dx1A1 GLN 338 HB2 -0.17 0.04 0.14 -0.04 2.15 2.12 2dx1A1 GLN 338 HB3 -0.18 0.01 0.15 -0.04 2.02 1.96 2dx1A1 GLN 338 HG2 -0.22 -0.03 0.06 -0.04 2.40 2.17 2dx1A1 GLN 338 HG3 -0.10 0.06 0.03 -0.04 2.39 2.34 2dx1A1 GLN 338 HE21 -0.09 -0.05 -0.07 -0.04 6.97 6.72 2dx1A1 GLN 338 HE22 -0.12 -0.05 -0.04 -0.04 7.69 7.45 2dx1A1 LYS 339 H -0.03 0.26 -0.11 -0.55 8.42 7.99 2dx1A1 LYS 339 HA 0.00 0.01 0.18 -0.75 4.32 3.76 2dx1A1 LYS 339 HB2 -0.01 -0.02 -0.21 -0.04 1.87 1.59 2dx1A1 LYS 339 HB3 -0.01 0.23 -0.03 -0.04 1.79 1.94 2dx1A1 LYS 339 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.38 2dx1A1 LYS 339 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2dx1A1 LYS 339 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2dx1A1 LYS 339 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 2dx1A1 LYS 339 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2dx1A1 LYS 339 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2dx1A1 ILE 341 HA 0.08 -0.06 0.19 -0.75 4.18 3.63 2dx1A1 ILE 341 HB 0.17 -0.04 -0.01 -0.04 1.89 1.96 2dx1A1 ILE 341 HG12 0.12 -0.00 0.06 -0.04 1.49 1.62 2dx1A1 ILE 341 HG13 0.21 0.07 0.14 -0.04 1.21 1.58 2dx1A1 ILE 341 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 2dx1A1 ILE 341 HD13 0.34 -0.01 -0.06 -0.04 0.88 1.12 2dx1A1 ASP 342 H 0.02 0.09 0.03 -0.55 8.40 8.00 2dx1A1 ASP 342 HA 0.03 0.25 0.89 -0.75 4.63 5.04 2dx1A1 ASP 342 HB2 0.02 -0.01 0.10 -0.04 2.71 2.79 2dx1A1 ASP 342 HB3 0.01 -0.03 0.22 -0.04 2.70 2.86 2dx1A1 ILE 343 H -0.09 0.69 0.16 -0.55 8.25 8.46 2dx1A1 ILE 343 HA -0.12 0.07 0.66 -0.75 4.18 4.03 2dx1A1 ILE 343 HB -0.84 0.08 -0.12 -0.04 1.89 0.97 2dx1A1 ILE 343 HG12 -0.16 0.02 0.00 -0.04 1.49 1.31 2dx1A1 ILE 343 HG13 -0.18 -0.02 -0.56 -0.04 1.21 0.41 2dx1A1 ILE 343 HG23 -0.37 0.05 -0.05 -0.04 0.93 0.51 2dx1A1 ILE 343 HD13 -0.30 0.00 -0.12 -0.04 0.88 0.42 2dx1A1 SER 344 H -0.07 0.07 0.13 -0.55 8.46 8.05 2dx1A1 SER 344 HA 0.08 0.26 0.65 -0.75 4.49 4.73 2dx1A1 SER 344 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 2dx1A1 SER 344 HB3 0.03 0.12 0.10 -0.04 3.93 4.14 2dx1A1 LEU 345 H 0.02 0.23 0.16 -0.55 8.37 8.24 2dx1A1 LEU 345 HA 0.16 0.13 0.38 -0.75 4.35 4.27 2dx1A1 LEU 345 HB2 -0.53 0.09 0.13 -0.04 1.64 1.28 2dx1A1 LEU 345 HB3 -0.28 -0.01 0.09 -0.04 1.64 1.39 2dx1A1 LEU 345 HG -0.35 0.02 -0.14 -0.04 1.64 1.12 2dx1A1 LEU 345 HD13 -0.42 -0.01 0.08 -0.04 0.93 0.53 2dx1A1 LEU 345 HD23 -1.28 0.02 -0.02 -0.04 0.89 -0.43 2dx1A1 ASP 346 H 0.00 0.03 -0.30 -0.55 8.40 7.59 2dx1A1 ASP 346 HA 0.04 0.15 0.37 -0.75 4.63 4.43 2dx1A1 ASP 346 HB2 0.02 -0.07 0.00 -0.04 2.71 2.62 2dx1A1 ASP 346 HB3 0.04 0.07 -0.08 -0.04 2.70 2.69 2dx1A1 GLY 347 H 0.01 0.08 -0.32 -0.55 8.43 7.65 2dx1A1 GLY 347 HA2 0.02 0.10 0.43 -0.51 4.01 4.06 2dx1A1 GLY 347 HA3 -0.09 -0.00 0.26 -0.51 4.01 3.67 2dx1A1 PHE 348 H 0.06 0.49 -0.14 -0.55 8.34 8.19 2dx1A1 PHE 348 HA -0.05 0.02 0.35 -0.75 4.62 4.20 2dx1A1 PHE 348 HB2 0.06 0.09 0.12 -0.04 3.15 3.38 2dx1A1 PHE 348 HB3 0.10 -0.02 -0.05 -0.04 3.06 3.05 2dx1A1 PHE 348 HD2 0.10 -0.07 -0.13 -0.04 7.28 7.14 2dx1A1 PHE 348 HE2 0.18 0.04 -0.03 -0.04 7.38 7.53 2dx1A1 PHE 348 HZ 0.07 0.20 -0.02 -0.04 7.32 7.53 2dx1A1 LEU 349 H 0.21 0.50 -0.20 -0.55 8.37 8.34 2dx1A1 LEU 349 HA 0.25 -0.01 0.26 -0.75 4.35 4.10 2dx1A1 LEU 349 HB2 0.18 0.03 0.05 -0.04 1.64 1.86 2dx1A1 LEU 349 HB3 0.27 0.01 0.11 -0.04 1.64 1.99 2dx1A1 LEU 349 HG 0.11 0.17 0.11 -0.04 1.64 1.99 2dx1A1 LEU 349 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.75 2dx1A1 LEU 349 HD23 0.28 -0.02 -0.03 -0.04 0.89 1.08 2dx1A1 LEU 350 H 0.14 0.33 -0.77 -0.55 8.37 7.52 2dx1A1 LEU 350 HA -0.05 0.09 0.77 -0.75 4.35 4.41 2dx1A1 LEU 350 HB2 0.13 0.19 0.15 -0.04 1.64 2.07 2dx1A1 LEU 350 HB3 0.18 -0.04 -0.03 -0.04 1.64 1.71 2dx1A1 LEU 350 HG 0.23 0.02 -0.02 -0.04 1.64 1.83 2dx1A1 LEU 350 HD13 0.21 -0.01 -0.04 -0.04 0.93 1.04 2dx1A1 LEU 350 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.88 2dx1A1 THR 351 H 0.12 0.62 0.01 -0.55 8.28 8.47 2dx1A1 THR 351 HA 0.04 0.00 0.36 -0.75 4.39 4.04 2dx1A1 THR 351 HB 0.24 -0.09 0.07 -0.04 4.32 4.50 2dx1A1 THR 351 HG23 -0.12 0.04 0.08 -0.04 1.22 1.17 2dx1A1 PRO 352 HA 0.28 0.01 0.42 -0.51 4.44 4.64 2dx1A1 PRO 352 HB2 -0.38 0.07 -0.03 -0.04 2.28 1.89 2dx1A1 PRO 352 HB3 -0.27 -0.03 0.06 -0.04 2.02 1.73 2dx1A1 PRO 352 HG2 -0.50 0.07 0.02 -0.04 2.03 1.58 2dx1A1 PRO 352 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 2dx1A1 PRO 352 HD2 0.09 0.28 -0.38 -0.04 3.68 3.63 2dx1A1 PRO 352 HD3 0.14 0.25 0.05 -0.04 3.65 4.06 2dx1A1 VAL 353 H 0.14 0.30 -0.27 -0.55 8.24 7.86 2dx1A1 VAL 353 HA 0.24 0.00 0.46 -0.75 4.13 4.08 2dx1A1 VAL 353 HB 0.25 0.13 0.06 -0.04 2.12 2.52 2dx1A1 VAL 353 HG13 0.05 -0.01 0.00 -0.04 0.97 0.96 2dx1A1 VAL 353 HG23 -0.13 -0.00 0.08 -0.04 0.95 0.86 2dx1A1 GLN 354 H 0.16 0.45 -0.17 -0.55 8.47 8.37 2dx1A1 GLN 354 HA -0.27 0.08 0.44 -0.75 4.36 3.85 2dx1A1 GLN 354 HB2 -0.19 0.02 0.08 -0.04 2.15 2.03 2dx1A1 GLN 354 HB3 -0.45 0.01 -0.01 -0.04 2.02 1.53 2dx1A1 GLN 354 HG2 -0.24 0.00 -0.02 -0.04 2.40 2.10 2dx1A1 GLN 354 HG3 0.14 0.28 -0.05 -0.04 2.39 2.73 2dx1A1 GLN 354 HE21 -0.14 -0.09 0.01 -0.04 6.97 6.70 2dx1A1 GLN 354 HE22 -0.35 0.23 0.05 -0.04 7.69 7.58 2dx1A1 LYS 355 H -0.20 0.72 0.05 -0.55 8.42 8.43 2dx1A1 LYS 355 HA -0.52 0.01 0.39 -0.75 4.32 3.44 2dx1A1 LYS 355 HB2 -0.81 0.09 0.13 -0.04 1.87 1.23 2dx1A1 LYS 355 HB3 -0.48 0.01 0.17 -0.04 1.79 1.45 2dx1A1 LYS 355 HG2 -1.37 -0.02 -0.03 -0.04 1.46 0.00 2dx1A1 LYS 355 HG3 -0.98 -0.03 -0.15 -0.04 1.46 0.26 2dx1A1 LYS 355 HD2 -0.54 0.03 0.01 -0.04 1.69 1.15 2dx1A1 LYS 355 HD3 -0.37 0.01 -0.07 -0.04 1.68 1.21 2dx1A1 LYS 355 HE2 -1.48 -0.02 -0.04 -0.04 2.99 1.40 2dx1A1 LYS 355 HE3 -0.80 -0.05 0.13 -0.04 2.99 2.23 2dx1A1 ILE 356 H -0.18 0.51 -0.08 -0.55 8.25 7.95 2dx1A1 ILE 356 HA -0.26 -0.02 0.36 -0.75 4.18 3.51 2dx1A1 ILE 356 HB -0.63 -0.01 0.14 -0.04 1.89 1.36 2dx1A1 ILE 356 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.32 2dx1A1 ILE 356 HG13 -0.12 -0.01 -0.09 -0.04 1.21 0.95 2dx1A1 ILE 356 HG23 0.12 0.04 0.02 -0.04 0.93 1.07 2dx1A1 ILE 356 HD13 -0.58 -0.01 0.05 -0.04 0.88 0.30 2dx1A1 CYS 357 H -0.08 0.34 -0.41 -0.55 8.50 7.80 2dx1A1 CYS 357 HA -0.04 -0.00 0.54 -0.75 4.58 4.32 2dx1A1 CYS 357 HB2 -0.06 0.12 0.11 -0.04 2.97 3.09 2dx1A1 CYS 357 HB3 -0.04 0.15 0.12 -0.04 2.97 3.16 2dx1A1 LYS 358 H -0.32 0.32 -0.35 -0.55 8.42 7.52 2dx1A1 LYS 358 HA -0.23 0.06 0.63 -0.75 4.32 4.03 2dx1A1 LYS 358 HB2 -0.34 0.12 0.02 -0.04 1.87 1.63 2dx1A1 LYS 358 HB3 -0.42 0.08 0.19 -0.04 1.79 1.60 2dx1A1 LYS 358 HG2 -0.19 -0.10 -0.18 -0.04 1.46 0.95 2dx1A1 LYS 358 HG3 -0.19 -0.03 -0.02 -0.04 1.46 1.18 2dx1A1 LYS 358 HD2 -0.23 0.06 -0.09 -0.04 1.69 1.39 2dx1A1 LYS 358 HD3 -0.25 -0.02 -0.06 -0.04 1.68 1.31 2dx1A1 LYS 358 HE2 -0.10 -0.05 -0.07 -0.04 2.99 2.73 2dx1A1 LYS 358 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.77 2dx1A1 TYR 359 H -0.41 0.58 0.04 -0.55 8.29 7.94 2dx1A1 TYR 359 HA -0.13 -0.11 0.34 -0.75 4.56 3.90 2dx1A1 TYR 359 HB2 -0.26 0.28 0.13 -0.04 3.06 3.17 2dx1A1 TYR 359 HB3 -0.22 -0.06 -0.03 -0.04 2.98 2.63 2dx1A1 TYR 359 HD2 -0.24 -0.02 0.04 -0.04 7.15 6.88 2dx1A1 TYR 359 HE2 -0.11 -0.04 -0.08 -0.04 6.85 6.58 2dx1A1 PRO 360 HA -0.10 0.02 0.41 -0.51 4.44 4.27 2dx1A1 PRO 360 HB2 -0.07 0.06 -0.02 -0.04 2.28 2.22 2dx1A1 PRO 360 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 2dx1A1 PRO 360 HG2 -0.05 0.00 0.08 -0.04 2.03 2.02 2dx1A1 PRO 360 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 2dx1A1 PRO 360 HD2 -0.09 0.37 -0.54 -0.04 3.68 3.39 2dx1A1 PRO 360 HD3 -0.04 0.29 -0.04 -0.04 3.65 3.82 2dx1A1 LEU 361 H -0.09 0.77 -0.24 -0.55 8.37 8.26 2dx1A1 LEU 361 HA -0.08 0.07 0.51 -0.75 4.35 4.10 2dx1A1 LEU 361 HB2 -0.10 0.07 0.09 -0.04 1.64 1.66 2dx1A1 LEU 361 HB3 -0.08 -0.08 -0.03 -0.04 1.64 1.41 2dx1A1 LEU 361 HG -0.11 0.15 0.06 -0.04 1.64 1.69 2dx1A1 LEU 361 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2dx1A1 LEU 361 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2dx1A1 GLN 362 H -0.06 0.41 -0.08 -0.55 8.47 8.19 2dx1A1 GLN 362 HA -0.03 0.02 0.42 -0.75 4.36 4.01 2dx1A1 GLN 362 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 2dx1A1 GLN 362 HB3 0.01 -0.06 -0.04 -0.04 2.02 1.89 2dx1A1 GLN 362 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 2dx1A1 GLN 362 HG3 -0.05 0.06 -0.09 -0.04 2.39 2.26 2dx1A1 GLN 362 HE21 0.03 0.02 -0.07 -0.04 6.97 6.91 2dx1A1 GLN 362 HE22 0.01 -0.03 -0.17 -0.04 7.69 7.46 2dx1A1 LEU 363 H -0.13 0.70 -0.01 -0.55 8.37 8.38 2dx1A1 LEU 363 HA -0.19 -0.06 0.31 -0.75 4.35 3.66 2dx1A1 LEU 363 HB2 -0.20 0.17 0.01 -0.04 1.64 1.58 2dx1A1 LEU 363 HB3 -0.24 -0.05 -0.02 -0.04 1.64 1.29 2dx1A1 LEU 363 HG -0.48 0.04 0.01 -0.04 1.64 1.17 2dx1A1 LEU 363 HD13 -0.51 -0.00 -0.27 -0.04 0.93 0.11 2dx1A1 LEU 363 HD23 -0.85 -0.04 -0.05 -0.04 0.89 -0.09 2dx1A1 ALA 364 H -0.10 0.33 -0.67 -0.55 8.40 7.41 2dx1A1 ALA 364 HA -0.10 0.01 0.48 -0.75 4.34 3.98 2dx1A1 ALA 364 HB3 -0.08 0.07 0.14 -0.04 1.41 1.50 2dx1A1 GLU 365 H -0.05 0.54 -0.02 -0.55 8.60 8.52 2dx1A1 GLU 365 HA -0.09 0.07 0.50 -0.75 4.29 4.01 2dx1A1 GLU 365 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 2dx1A1 GLU 365 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 2dx1A1 GLU 365 HG2 0.27 0.01 0.07 -0.04 2.34 2.64 2dx1A1 GLU 365 HG3 0.07 0.06 0.08 -0.04 2.34 2.51 2dx1A1 LEU 366 H -0.04 0.42 -0.35 -0.55 8.37 7.85 2dx1A1 LEU 366 HA 0.06 0.03 0.42 -0.75 4.35 4.11 2dx1A1 LEU 366 HB2 -0.03 0.01 0.00 -0.04 1.64 1.58 2dx1A1 LEU 366 HB3 -0.08 0.13 0.11 -0.04 1.64 1.75 2dx1A1 LEU 366 HG -0.07 -0.02 -0.23 -0.04 1.64 1.28 2dx1A1 LEU 366 HD13 0.02 0.00 -0.00 -0.04 0.93 0.90 2dx1A1 LEU 366 HD23 -0.05 -0.04 -0.07 -0.04 0.89 0.69 2dx1A1 LEU 367 H -0.09 0.52 -0.14 -0.55 8.37 8.11 2dx1A1 LEU 367 HA -0.07 -0.05 0.39 -0.75 4.35 3.87 2dx1A1 LEU 367 HB2 -0.14 0.05 0.12 -0.04 1.64 1.62 2dx1A1 LEU 367 HB3 -0.10 0.15 0.14 -0.04 1.64 1.79 2dx1A1 LEU 367 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 2dx1A1 LEU 367 HD13 -0.52 -0.04 0.02 -0.04 0.93 0.35 2dx1A1 LEU 367 HD23 -0.13 -0.00 -0.00 -0.04 0.89 0.71 2dx1A1 LYS 368 H -0.14 0.45 -0.22 -0.55 8.42 7.96 2dx1A1 LYS 368 HA -0.16 -0.01 0.34 -0.75 4.32 3.74 2dx1A1 LYS 368 HB2 -0.25 0.03 0.14 -0.04 1.87 1.76 2dx1A1 LYS 368 HB3 -0.57 0.11 0.11 -0.04 1.79 1.40 2dx1A1 LYS 368 HG2 -0.85 0.01 -0.03 -0.04 1.46 0.55 2dx1A1 LYS 368 HG3 -0.28 -0.05 0.09 -0.04 1.46 1.18 2dx1A1 LYS 368 HD2 -0.22 -0.01 0.02 -0.04 1.69 1.44 2dx1A1 LYS 368 HD3 -0.53 0.00 0.00 -0.04 1.68 1.12 2dx1A1 LYS 368 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.90 2dx1A1 LYS 368 HE3 -0.09 -0.01 0.00 -0.04 2.99 2.86 2dx1A1 TYR 369 H -0.05 0.31 -0.69 -0.55 8.29 7.31 2dx1A1 TYR 369 HA 0.07 0.15 0.94 -0.75 4.56 4.96 2dx1A1 TYR 369 HB2 0.04 0.00 0.17 -0.04 3.06 3.22 2dx1A1 TYR 369 HB3 0.06 0.08 0.29 -0.04 2.98 3.38 2dx1A1 TYR 369 HD2 0.02 0.03 0.04 -0.04 7.15 7.20 2dx1A1 TYR 369 HE2 0.01 -0.08 -0.01 -0.04 6.85 6.72 2dx1A1 THR 370 H 0.10 0.64 -0.13 -0.55 8.28 8.34 2dx1A1 THR 370 HA 0.10 0.08 0.95 -0.75 4.39 4.77 2dx1A1 THR 370 HB 0.15 0.08 0.20 -0.04 4.32 4.71 2dx1A1 THR 370 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 2dx1A1 HIS 371 H 0.36 0.11 0.16 -0.55 8.41 8.49 2dx1A1 HIS 371 HA 0.05 0.16 0.36 -0.75 4.63 4.44 2dx1A1 HIS 371 HB2 0.13 -0.17 -0.05 -0.04 3.26 3.14 2dx1A1 HIS 371 HB3 0.04 0.03 0.05 -0.04 3.20 3.28 2dx1A1 HIS 371 HD2 0.06 -0.03 -0.01 -0.04 6.97 6.96 2dx1A1 HIS 371 HE1 0.19 0.10 0.04 -0.04 7.75 8.03 2dx1A1 PRO 372 HA -0.99 0.13 0.41 -0.51 4.44 3.48 2dx1A1 PRO 372 HB2 -0.25 0.01 0.07 -0.04 2.28 2.07 2dx1A1 PRO 372 HB3 -0.20 0.07 0.15 -0.04 2.02 2.01 2dx1A1 PRO 372 HG2 -0.08 0.00 -0.02 -0.04 2.03 1.89 2dx1A1 PRO 372 HG3 -0.07 0.05 0.07 -0.04 2.03 2.03 2dx1A1 PRO 372 HD2 0.04 0.03 0.18 -0.04 3.68 3.88 2dx1A1 PRO 372 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 2dx1A1 GLN 373 H -0.01 -0.01 -0.71 -0.55 8.47 7.20 2dx1A1 GLN 373 HA -0.07 0.23 0.81 -0.75 4.36 4.57 2dx1A1 GLN 373 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2dx1A1 GLN 373 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 2dx1A1 GLN 373 HG2 -0.09 0.14 -0.27 -0.04 2.40 2.14 2dx1A1 GLN 373 HG3 -0.08 -0.09 -0.30 -0.04 2.39 1.88 2dx1A1 GLN 373 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2dx1A1 GLN 373 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2dx1A1 HIS 374 H 0.17 0.48 -0.09 -0.55 8.41 8.42 2dx1A1 HIS 374 HA -0.03 0.13 0.60 -0.75 4.63 4.57 2dx1A1 HIS 374 HB2 -0.08 0.04 0.17 -0.04 3.26 3.36 2dx1A1 HIS 374 HB3 0.10 -0.14 0.11 -0.04 3.20 3.23 2dx1A1 HIS 374 HD2 -0.73 0.01 0.15 -0.04 6.97 6.36 2dx1A1 HIS 374 HE1 -0.05 0.21 -0.03 -0.04 7.75 7.84 2dx1A1 ARG 375 H -0.26 0.22 0.20 -0.55 8.46 8.07 2dx1A1 ARG 375 HA 0.06 0.12 0.44 -0.75 4.34 4.21 2dx1A1 ARG 375 HB2 -0.03 0.03 0.20 -0.04 1.90 2.05 2dx1A1 ARG 375 HB3 0.05 0.00 0.02 -0.04 1.80 1.83 2dx1A1 ARG 375 HG2 -0.01 0.01 0.08 -0.04 1.67 1.71 2dx1A1 ARG 375 HG3 -0.08 0.01 0.11 -0.04 1.67 1.67 2dx1A1 ARG 375 HD2 -0.07 0.02 0.07 -0.04 3.22 3.20 2dx1A1 ARG 375 HD3 -0.03 0.03 0.06 -0.04 3.22 3.24 2dx1A1 ASP 376 H 0.91 0.14 -0.11 -0.55 8.40 8.79 2dx1A1 ASP 376 HA 0.10 0.02 0.48 -0.75 4.63 4.47 2dx1A1 ASP 376 HB2 0.13 0.18 0.14 -0.04 2.71 3.12 2dx1A1 ASP 376 HB3 -0.24 0.13 0.00 -0.04 2.70 2.55 2dx1A1 PHE 377 H 0.30 0.13 -0.41 -0.55 8.34 7.81 2dx1A1 PHE 377 HA -0.03 0.04 0.24 -0.75 4.62 4.12 2dx1A1 PHE 377 HB2 0.07 0.02 0.07 -0.04 3.15 3.26 2dx1A1 PHE 377 HB3 0.05 0.06 0.04 -0.04 3.06 3.17 2dx1A1 PHE 377 HD2 0.02 0.02 -0.15 -0.04 7.28 7.12 2dx1A1 PHE 377 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 2dx1A1 PHE 377 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2dx1A1 LYS 378 H 0.23 0.25 -0.14 -0.55 8.42 8.20 2dx1A1 LYS 378 HA -0.02 0.10 0.41 -0.75 4.32 4.05 2dx1A1 LYS 378 HB2 0.11 0.06 0.12 -0.04 1.87 2.12 2dx1A1 LYS 378 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.76 2dx1A1 LYS 378 HG2 0.09 0.01 0.05 -0.04 1.46 1.56 2dx1A1 LYS 378 HG3 0.20 0.05 0.05 -0.04 1.46 1.71 2dx1A1 LYS 378 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 2dx1A1 LYS 378 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2dx1A1 LYS 378 HE2 0.07 0.02 0.01 -0.04 2.99 3.06 2dx1A1 LYS 378 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2dx1A1 ASP 379 H 0.02 0.18 -0.13 -0.55 8.40 7.92 2dx1A1 ASP 379 HA -0.01 0.08 0.37 -0.75 4.63 4.32 2dx1A1 ASP 379 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 2dx1A1 ASP 379 HB3 0.04 -0.12 -0.21 -0.04 2.70 2.36 2dx1A1 VAL 380 H -0.09 0.67 -0.03 -0.55 8.24 8.24 2dx1A1 VAL 380 HA -0.11 -0.06 0.46 -0.75 4.13 3.67 2dx1A1 VAL 380 HB -0.22 0.16 0.09 -0.04 2.12 2.11 2dx1A1 VAL 380 HG13 -0.17 0.00 -0.14 -0.04 0.97 0.62 2dx1A1 VAL 380 HG23 -0.09 0.00 0.01 -0.04 0.95 0.83 2dx1A1 GLU 381 H -0.33 0.58 -0.10 -0.55 8.60 8.20 2dx1A1 GLU 381 HA -0.21 0.03 0.34 -0.75 4.29 3.70 2dx1A1 GLU 381 HB2 -0.67 0.08 0.16 -0.04 2.09 1.61 2dx1A1 GLU 381 HB3 -0.27 0.13 0.14 -0.04 1.99 1.95 2dx1A1 GLU 381 HG2 -0.11 -0.03 0.00 -0.04 2.34 2.15 2dx1A1 GLU 381 HG3 -0.18 -0.00 0.07 -0.04 2.34 2.18 2dx1A1 ALA 382 H -0.10 0.25 -0.48 -0.55 8.40 7.53 2dx1A1 ALA 382 HA -0.03 0.04 0.49 -0.75 4.34 4.09 2dx1A1 ALA 382 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2dx1A1 ALA 383 H -0.03 0.84 0.17 -0.55 8.40 8.83 2dx1A1 ALA 383 HA 0.05 -0.05 0.36 -0.75 4.34 3.95 2dx1A1 ALA 383 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 2dx1A1 LEU 384 H -0.10 0.71 -0.25 -0.55 8.37 8.18 2dx1A1 LEU 384 HA -0.13 -0.02 0.32 -0.75 4.35 3.76 2dx1A1 LEU 384 HB2 -0.13 -0.05 -0.03 -0.04 1.64 1.38 2dx1A1 LEU 384 HB3 -0.08 0.11 0.11 -0.04 1.64 1.73 2dx1A1 LEU 384 HG -0.06 0.03 -0.29 -0.04 1.64 1.28 2dx1A1 LEU 384 HD13 -0.10 -0.04 -0.01 -0.04 0.93 0.74 2dx1A1 LEU 384 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 2dx1A1 HIS 385 H 0.06 0.41 -0.08 -0.55 8.41 8.25 2dx1A1 HIS 385 HA -0.04 -0.02 0.39 -0.75 4.63 4.21 2dx1A1 HIS 385 HB2 -0.04 -0.01 0.16 -0.04 3.26 3.34 2dx1A1 HIS 385 HB3 -0.03 0.11 0.22 -0.04 3.20 3.45 2dx1A1 HIS 385 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.93 2dx1A1 HIS 385 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 2dx1A1 ALA 386 H 0.10 0.50 -0.21 -0.55 8.40 8.24 2dx1A1 ALA 386 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 2dx1A1 ALA 386 HB3 0.09 -0.00 0.09 -0.04 1.41 1.54 2dx1A1 LYS 388 HA -0.07 -0.08 0.37 -0.75 4.32 3.78 2dx1A1 LYS 388 HB2 -0.15 0.14 0.11 -0.04 1.87 1.93 2dx1A1 LYS 388 HB3 -0.08 -0.09 0.01 -0.04 1.79 1.59 2dx1A1 LYS 388 HG2 -0.07 -0.09 0.08 -0.04 1.46 1.34 2dx1A1 LYS 388 HG3 -0.08 0.49 0.15 -0.04 1.46 1.97 2dx1A1 LYS 388 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.47 2dx1A1 LYS 388 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 2dx1A1 LYS 388 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2dx1A1 LYS 388 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2dx1A1 ASN 389 H -0.15 0.54 -0.69 -0.55 8.53 7.68 2dx1A1 ASN 389 HA -0.08 -0.03 0.38 -0.75 4.76 4.27 2dx1A1 ASN 389 HB2 -0.06 0.15 0.14 -0.04 2.88 3.06 2dx1A1 ASN 389 HB3 -0.06 -0.11 0.09 -0.04 2.79 2.67 2dx1A1 ASN 389 HD21 -0.47 -0.02 0.00 -0.04 7.03 6.50 2dx1A1 ASN 389 HD22 -0.16 -0.08 0.03 -0.04 7.74 7.49 2dx1A1 VAL 390 H -0.04 0.39 0.05 -0.55 8.24 8.09 2dx1A1 VAL 390 HA 0.02 0.07 0.66 -0.75 4.13 4.12 2dx1A1 VAL 390 HB -0.03 0.06 0.02 -0.04 2.12 2.14 2dx1A1 VAL 390 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2dx1A1 VAL 390 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 2dx1A1 ALA 391 H -0.03 0.23 -0.06 -0.55 8.40 7.99 2dx1A1 ALA 391 HA 0.03 0.00 0.38 -0.75 4.34 3.99 2dx1A1 ALA 391 HB3 -0.02 0.08 0.11 -0.04 1.41 1.55 2dx1A1 GLN 392 H -0.01 0.75 -0.12 -0.55 8.47 8.53 2dx1A1 GLN 392 HA 0.01 0.02 0.40 -0.75 4.36 4.05 2dx1A1 GLN 392 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 2dx1A1 GLN 392 HB3 -0.01 -0.07 -0.02 -0.04 2.02 1.88 2dx1A1 GLN 392 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.30 2dx1A1 GLN 392 HG3 -0.03 0.27 0.03 -0.04 2.39 2.61 2dx1A1 GLN 392 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 2dx1A1 GLN 392 HE22 -0.04 0.02 -0.06 -0.04 7.69 7.58 2dx1A1 LEU 393 H 0.01 0.36 -0.24 -0.55 8.37 7.96 2dx1A1 LEU 393 HA 0.01 0.03 0.49 -0.75 4.35 4.12 2dx1A1 LEU 393 HB2 0.02 0.09 0.21 -0.04 1.64 1.92 2dx1A1 LEU 393 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 2dx1A1 LEU 393 HG 0.00 0.13 0.16 -0.04 1.64 1.89 2dx1A1 LEU 393 HD13 0.01 -0.02 0.09 -0.04 0.93 0.97 2dx1A1 LEU 393 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 2dx1A1 ILE 394 H 0.04 0.50 -0.03 -0.55 8.25 8.20 2dx1A1 ILE 394 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 2dx1A1 ILE 394 HB 0.07 0.11 0.17 -0.04 1.89 2.20 2dx1A1 ILE 394 HG12 0.09 -0.08 0.02 -0.04 1.49 1.48 2dx1A1 ILE 394 HG13 0.07 0.23 0.13 -0.04 1.21 1.59 2dx1A1 ILE 394 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 2dx1A1 ILE 394 HD13 0.15 -0.03 -0.12 -0.04 0.88 0.83 2dx1A1 ASN 395 H 0.04 0.72 -0.18 -0.55 8.53 8.57 2dx1A1 ASN 395 HA -0.02 -0.00 0.44 -0.75 4.76 4.43 2dx1A1 ASN 395 HB2 0.12 0.12 0.17 -0.04 2.88 3.24 2dx1A1 ASN 395 HB3 0.05 0.05 0.17 -0.04 2.79 3.02 2dx1A1 ASN 395 HD21 0.08 -0.17 -0.03 -0.04 7.03 6.87 2dx1A1 ASN 395 HD22 0.05 0.08 -0.11 -0.04 7.74 7.72 2dx1A1 GLU 396 H 0.01 0.73 0.01 -0.55 8.60 8.80 2dx1A1 GLU 396 HA 0.00 -0.02 0.50 -0.75 4.29 4.02 2dx1A1 GLU 396 HB2 0.01 0.01 0.17 -0.04 2.09 2.23 2dx1A1 GLU 396 HB3 0.00 0.12 0.25 -0.04 1.99 2.32 2dx1A1 GLU 396 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2dx1A1 GLU 396 HG3 -0.00 -0.02 -0.28 -0.04 2.34 1.99 2dx1A1 ARG 397 H -0.01 0.60 -0.14 -0.55 8.46 8.36 2dx1A1 ARG 397 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 2dx1A1 ARG 397 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 2dx1A1 ARG 397 HB3 -0.02 0.17 0.18 -0.04 1.80 2.10 2dx1A1 ARG 397 HG2 -0.03 0.03 -0.12 -0.04 1.67 1.51 2dx1A1 ARG 397 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 2dx1A1 ARG 397 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2dx1A1 ARG 397 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 2dx1A1 LYS 398 H -0.07 0.55 -0.04 -0.55 8.42 8.31 2dx1A1 LYS 398 HA -0.11 -0.03 0.42 -0.75 4.32 3.85 2dx1A1 LYS 398 HB2 -0.22 0.03 0.16 -0.04 1.87 1.80 2dx1A1 LYS 398 HB3 -0.21 0.12 0.22 -0.04 1.79 1.88 2dx1A1 LYS 398 HG2 -0.31 -0.01 -0.13 -0.04 1.46 0.96 2dx1A1 LYS 398 HG3 -0.33 -0.06 0.06 -0.04 1.46 1.09 2dx1A1 LYS 398 HD2 -0.95 -0.01 0.01 -0.04 1.69 0.70 2dx1A1 LYS 398 HD3 -1.03 0.02 0.03 -0.04 1.68 0.66 2dx1A1 LYS 398 HE2 -2.84 0.01 -0.02 -0.04 2.99 0.10 2dx1A1 LYS 398 HE3 -0.76 0.01 -0.01 -0.04 2.99 2.18 2dx1A1 ARG 399 H -0.05 0.57 -0.27 -0.55 8.46 8.15 2dx1A1 ARG 399 HA -0.03 -0.02 0.44 -0.75 4.34 3.97 2dx1A1 ARG 399 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 2dx1A1 ARG 399 HB3 -0.01 0.12 0.23 -0.04 1.80 2.10 2dx1A1 ARG 399 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.49 2dx1A1 ARG 399 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 2dx1A1 ARG 399 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2dx1A1 ARG 399 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2dx1A1 ARG 400 H -0.02 0.73 0.09 -0.55 8.46 8.71 2dx1A1 ARG 400 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2dx1A1 ARG 400 HB2 -0.01 0.11 0.24 -0.04 1.90 2.19 2dx1A1 ARG 400 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.75 2dx1A1 ARG 400 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 2dx1A1 ARG 400 HG3 -0.01 0.14 0.10 -0.04 1.67 1.86 2dx1A1 ARG 400 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2dx1A1 ARG 400 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 2dx1A1 LEU 401 H -0.03 0.60 -0.11 -0.55 8.37 8.28 2dx1A1 LEU 401 HA -0.02 0.00 0.47 -0.75 4.35 4.04 2dx1A1 LEU 401 HB2 -0.05 0.12 0.15 -0.04 1.64 1.82 2dx1A1 LEU 401 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 2dx1A1 LEU 401 HG -0.03 0.16 0.08 -0.04 1.64 1.81 2dx1A1 LEU 401 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.85 2dx1A1 LEU 401 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2dx1A1 GLU 402 H -0.04 0.57 -0.09 -0.55 8.60 8.50 2dx1A1 GLU 402 HA -0.02 -0.02 0.49 -0.75 4.29 3.99 2dx1A1 GLU 402 HB2 -0.02 0.12 0.17 -0.04 2.09 2.32 2dx1A1 GLU 402 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 2dx1A1 GLU 402 HG2 -0.03 -0.10 0.05 -0.04 2.34 2.21 2dx1A1 GLU 402 HG3 -0.08 0.37 0.16 -0.04 2.34 2.75 2dx1A1 ASN 403 H -0.01 0.58 -0.15 -0.55 8.53 8.41 2dx1A1 ASN 403 HA 0.00 -0.04 0.43 -0.75 4.76 4.40 2dx1A1 ASN 403 HB2 0.01 0.22 0.28 -0.04 2.88 3.34 2dx1A1 ASN 403 HB3 0.03 0.12 0.10 -0.04 2.79 3.01 2dx1A1 ASN 403 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.92 2dx1A1 ASN 403 HD22 -0.02 0.30 0.08 -0.04 7.74 8.06 2dx1A1 ILE 404 H 0.00 0.46 -0.09 -0.55 8.25 8.08 2dx1A1 ILE 404 HA 0.01 0.01 0.37 -0.75 4.18 3.81 2dx1A1 ILE 404 HB -0.01 0.18 0.19 -0.04 1.89 2.21 2dx1A1 ILE 404 HG12 -0.00 0.31 0.22 -0.04 1.49 1.98 2dx1A1 ILE 404 HG13 -0.01 -0.06 0.07 -0.04 1.21 1.17 2dx1A1 ILE 404 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2dx1A1 ILE 404 HD13 0.00 -0.02 0.09 -0.04 0.88 0.90 2dx1A1 ASP 405 H -0.01 0.42 -0.19 -0.55 8.40 8.08 2dx1A1 ASP 405 HA -0.01 0.03 0.59 -0.75 4.63 4.47 2dx1A1 ASP 405 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 2dx1A1 ASP 405 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 2dx1A1 LYS 406 H 0.02 0.77 -0.02 -0.55 8.42 8.64 2dx1A1 LYS 406 HA 0.05 0.01 0.44 -0.75 4.32 4.07 2dx1A1 LYS 406 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 2dx1A1 LYS 406 HB3 0.02 -0.07 -0.06 -0.04 1.79 1.64 2dx1A1 LYS 406 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 2dx1A1 LYS 406 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.27 2dx1A1 LYS 406 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2dx1A1 LYS 406 HD3 0.04 -0.09 0.02 -0.04 1.68 1.62 2dx1A1 LYS 406 HE2 0.07 -0.09 0.02 -0.04 2.99 2.95 2dx1A1 LYS 406 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 2dx1A1 ILE 407 H 0.05 0.82 -0.10 -0.55 8.25 8.47 2dx1A1 ILE 407 HA 0.20 -0.00 0.34 -0.75 4.18 3.97 2dx1A1 ILE 407 HB 0.03 0.17 0.05 -0.04 1.89 2.09 2dx1A1 ILE 407 HG12 0.34 -0.09 -0.11 -0.04 1.49 1.58 2dx1A1 ILE 407 HG13 0.11 0.23 0.03 -0.04 1.21 1.53 2dx1A1 ILE 407 HG23 -0.06 -0.03 -0.22 -0.04 0.93 0.58 2dx1A1 ILE 407 HD13 0.13 -0.03 -0.42 -0.04 0.88 0.52 2dx1A1 ALA 408 H -0.00 0.44 -0.23 -0.55 8.40 8.07 2dx1A1 ALA 408 HA -0.12 -0.06 0.40 -0.75 4.34 3.81 2dx1A1 ALA 408 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 2dx1A1 GLN 409 H 0.01 0.73 -0.04 -0.55 8.47 8.62 2dx1A1 GLN 409 HA -0.04 -0.03 0.39 -0.75 4.36 3.93 2dx1A1 GLN 409 HB2 0.05 0.11 0.20 -0.04 2.15 2.47 2dx1A1 GLN 409 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 2dx1A1 GLN 409 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2dx1A1 GLN 409 HG3 -0.01 0.07 0.11 -0.04 2.39 2.53 2dx1A1 GLN 409 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2dx1A1 GLN 409 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2dx1A1 TRP 410 H 0.20 0.81 -0.23 -0.55 7.97 8.20 2dx1A1 TRP 410 HA -0.05 -0.02 0.32 -0.75 4.62 4.12 2dx1A1 TRP 410 HB2 0.00 0.10 0.06 -0.04 3.23 3.35 2dx1A1 TRP 410 HB3 -0.04 0.00 0.15 -0.04 3.23 3.31 2dx1A1 TRP 410 HD1 0.00 0.00 -0.05 -0.04 7.22 7.14 2dx1A1 TRP 410 HE1 -0.03 -0.02 -0.11 -0.04 10.20 10.00 2dx1A1 TRP 410 HE3 -0.02 0.02 -0.07 -0.04 7.59 7.47 2dx1A1 TRP 410 HZ2 -1.50 -0.02 -0.16 -0.04 7.44 5.72 2dx1A1 TRP 410 HZ3 0.21 -0.03 -0.09 -0.04 7.13 7.18 2dx1A1 TRP 410 HH2 -0.51 -0.04 -0.17 -0.04 7.19 6.44 2dx1A1 GLN 411 H 0.03 0.62 0.01 -0.55 8.47 8.58 2dx1A1 GLN 411 HA -0.77 -0.06 0.31 -0.75 4.36 3.09 2dx1A1 GLN 411 HB2 -0.57 -0.04 0.14 -0.04 2.15 1.64 2dx1A1 GLN 411 HB3 -0.47 0.11 0.14 -0.04 2.02 1.76 2dx1A1 GLN 411 HG2 -1.12 0.08 -0.23 -0.04 2.40 1.09 2dx1A1 GLN 411 HG3 -2.73 -0.05 0.01 -0.04 2.39 -0.42 2dx1A1 GLN 411 HE21 -0.59 -0.09 -0.03 -0.04 6.97 6.22 2dx1A1 GLN 411 HE22 -0.93 0.08 -0.09 -0.04 7.69 6.71 2dx1A1 SER 412 H -0.24 0.47 -0.36 -0.55 8.46 7.78 2dx1A1 SER 412 HA -0.23 -0.03 0.44 -0.75 4.49 3.92 2dx1A1 SER 412 HB2 -0.16 -0.04 0.10 -0.04 3.95 3.81 2dx1A1 SER 412 HB3 -0.12 0.18 0.16 -0.04 3.93 4.11 2dx1A1 SER 413 H -0.20 0.56 0.04 -0.55 8.46 8.32 2dx1A1 SER 413 HA -0.13 -0.05 0.43 -0.75 4.49 3.99 2dx1A1 SER 413 HB2 -0.10 -0.11 0.14 -0.04 3.95 3.84 2dx1A1 SER 413 HB3 -0.09 0.00 0.15 -0.04 3.93 3.96 2dx1A1 ILE 414 H -0.39 0.33 -0.54 -0.55 8.25 7.11 2dx1A1 ILE 414 HA -0.29 0.01 0.53 -0.75 4.18 3.68 2dx1A1 ILE 414 HB -0.24 0.22 0.09 -0.04 1.89 1.92 2dx1A1 ILE 414 HG12 -0.84 -0.06 -0.11 -0.04 1.49 0.45 2dx1A1 ILE 414 HG13 -1.20 0.29 -0.13 -0.04 1.21 0.12 2dx1A1 ILE 414 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.62 2dx1A1 ILE 414 HD13 -1.94 -0.05 -0.15 -0.04 0.88 -1.30 2dx1A1 GLU 415 H -0.18 0.60 0.41 -0.55 8.60 8.88 2dx1A1 GLU 415 HA -0.01 0.13 0.82 -0.75 4.29 4.47 2dx1A1 GLU 415 HB2 -0.52 0.08 0.21 -0.04 2.09 1.82 2dx1A1 GLU 415 HB3 0.18 -0.06 0.04 -0.04 1.99 2.11 2dx1A1 GLU 415 HG2 -0.23 0.14 0.06 -0.04 2.34 2.26 2dx1A1 GLU 415 HG3 -0.33 -0.07 0.02 -0.04 2.34 1.91 2dx1A1 ASP 416 H 0.09 0.16 0.22 -0.55 8.40 8.31 2dx1A1 ASP 416 HA 0.09 0.05 0.37 -0.75 4.63 4.38 2dx1A1 ASP 416 HB2 0.18 0.13 0.10 -0.04 2.71 3.08 2dx1A1 ASP 416 HB3 0.09 0.01 0.14 -0.04 2.70 2.89 2dx1A1 TRP 417 H 0.18 0.13 -0.06 -0.55 7.97 7.67 2dx1A1 TRP 417 HA -0.33 -0.02 0.38 -0.75 4.62 3.90 2dx1A1 TRP 417 HB2 -0.23 0.16 -0.01 -0.04 3.23 3.10 2dx1A1 TRP 417 HB3 -0.19 -0.01 0.02 -0.04 3.23 3.01 2dx1A1 TRP 417 HD1 -0.22 0.07 -0.38 -0.04 7.22 6.65 2dx1A1 TRP 417 HE1 -0.23 0.16 -0.63 -0.04 10.20 9.45 2dx1A1 TRP 417 HE3 -0.34 0.07 -0.05 -0.04 7.59 7.22 2dx1A1 TRP 417 HZ2 -0.19 0.16 -0.13 -0.04 7.44 7.24 2dx1A1 TRP 417 HZ3 -0.18 -0.00 -0.06 -0.04 7.13 6.85 2dx1A1 TRP 417 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.08 2dx1A1 GLU 418 H -2.13 -0.01 0.07 -0.55 8.60 5.98 2dx1A1 GLU 418 HA -0.20 0.32 1.26 -0.75 4.29 4.92 2dx1A1 GLU 418 HB2 0.02 -0.07 0.08 -0.04 2.09 2.07 2dx1A1 GLU 418 HB3 -0.09 -0.02 -0.04 -0.04 1.99 1.80 2dx1A1 GLU 418 HG2 0.07 0.19 -0.24 -0.04 2.34 2.31 2dx1A1 GLU 418 HG3 0.03 -0.04 -0.08 -0.04 2.34 2.21 2dx1A1 GLY 419 H -0.60 0.01 0.04 -0.55 8.43 7.33 2dx1A1 GLY 419 HA2 -0.08 0.06 0.27 -0.51 4.01 3.76 2dx1A1 GLY 419 HA3 -0.13 -0.03 0.35 -0.51 4.01 3.69 2dx1A1 GLU 420 H 0.03 0.06 0.07 -0.55 8.60 8.22 2dx1A1 GLU 420 HA 0.09 0.09 0.47 -0.75 4.29 4.18 2dx1A1 GLU 420 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 2dx1A1 GLU 420 HB3 0.05 0.02 0.02 -0.04 1.99 2.03 2dx1A1 GLU 420 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 2dx1A1 GLU 420 HG3 0.03 0.19 -0.09 -0.04 2.34 2.43 2dx1A1 ASP 421 H 0.05 0.08 0.12 -0.55 8.40 8.10 2dx1A1 ASP 421 HA -0.12 0.10 0.36 -0.75 4.63 4.22 2dx1A1 ASP 421 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.65 2dx1A1 ASP 421 HB3 -0.16 -0.06 0.03 -0.04 2.70 2.47 2dx1A1 LEU 422 H -0.26 0.16 0.12 -0.55 8.37 7.84 2dx1A1 LEU 422 HA -0.05 0.13 0.35 -0.75 4.35 4.03 2dx1A1 LEU 422 HB2 -0.25 -0.03 0.05 -0.04 1.64 1.38 2dx1A1 LEU 422 HB3 -0.35 0.02 -0.10 -0.04 1.64 1.17 2dx1A1 LEU 422 HG -0.15 -0.00 0.03 -0.04 1.64 1.48 2dx1A1 LEU 422 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 2dx1A1 LEU 422 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.52 2dx1A1 LEU 423 H -0.12 0.06 -0.13 -0.55 8.37 7.63 2dx1A1 LEU 423 HA -0.04 0.36 0.37 -0.75 4.35 4.29 2dx1A1 LEU 423 HB2 -0.07 -0.07 0.00 -0.04 1.64 1.46 2dx1A1 LEU 423 HB3 -0.04 0.06 0.06 -0.04 1.64 1.67 2dx1A1 LEU 423 HG -0.09 -0.13 -0.02 -0.04 1.64 1.36 2dx1A1 LEU 423 HD13 -0.06 0.03 0.04 -0.04 0.93 0.91 2dx1A1 LEU 423 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.84 2dx1A1 VAL 424 H -0.04 0.15 -0.69 -0.55 8.24 7.12 2dx1A1 VAL 424 HA -0.02 0.02 0.36 -0.75 4.13 3.73 2dx1A1 VAL 424 HB -0.00 0.28 0.05 -0.04 2.12 2.40 2dx1A1 VAL 424 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2dx1A1 VAL 424 HG23 -0.02 -0.05 -0.00 -0.04 0.95 0.84 2dx1A1 ARG 425 H -0.00 0.24 -0.06 -0.55 8.46 8.09 2dx1A1 ARG 425 HA -0.04 0.23 1.01 -0.75 4.34 4.79 2dx1A1 ARG 425 HB2 0.03 0.02 -0.03 -0.04 1.90 1.88 2dx1A1 ARG 425 HB3 -0.06 -0.00 0.09 -0.04 1.80 1.80 2dx1A1 ARG 425 HG2 -0.03 0.04 -0.18 -0.04 1.67 1.45 2dx1A1 ARG 425 HG3 -0.00 -0.07 -0.17 -0.04 1.67 1.39 2dx1A1 ARG 425 HD2 -0.00 -0.06 -0.06 -0.04 3.22 3.06 2dx1A1 ARG 425 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 2dx1A1 SER 426 H 0.01 0.44 0.04 -0.55 8.46 8.41 2dx1A1 SER 426 HA 0.18 0.23 1.04 -0.75 4.49 5.18 2dx1A1 SER 426 HB2 -0.06 0.01 -0.07 -0.04 3.95 3.79 2dx1A1 SER 426 HB3 0.11 -0.24 0.05 -0.04 3.93 3.81 2dx1A1 SER 427 H 0.12 -0.11 0.25 -0.55 8.46 8.18 2dx1A1 SER 427 HA 0.05 0.14 0.63 -0.75 4.49 4.55 2dx1A1 SER 427 HB2 0.04 -0.01 0.10 -0.04 3.95 4.03 2dx1A1 SER 427 HB3 0.04 0.12 -0.18 -0.04 3.93 3.88 2dx1A1 GLU 428 H 0.15 -0.08 0.23 -0.55 8.60 8.36 2dx1A1 GLU 428 HA 0.08 0.15 0.80 -0.75 4.29 4.56 2dx1A1 GLU 428 HB2 0.04 0.07 -0.36 -0.04 2.09 1.79 2dx1A1 GLU 428 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.93 2dx1A1 GLU 428 HG2 -0.01 0.14 -0.26 -0.04 2.34 2.17 2dx1A1 GLU 428 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 2dx1A1 LEU 429 H -0.01 0.18 0.09 -0.55 8.37 8.08 2dx1A1 LEU 429 HA -0.47 0.08 0.63 -0.75 4.35 3.83 2dx1A1 LEU 429 HB2 -0.35 -0.04 -0.02 -0.04 1.64 1.19 2dx1A1 LEU 429 HB3 -0.21 -0.01 0.10 -0.04 1.64 1.48 2dx1A1 LEU 429 HG -0.36 -0.00 -0.42 -0.04 1.64 0.82 2dx1A1 LEU 429 HD13 -0.94 0.03 -0.22 -0.04 0.93 -0.24 2dx1A1 LEU 429 HD23 -0.33 -0.02 -0.14 -0.04 0.89 0.36 2dx1A1 ILE 430 H -0.17 0.55 0.43 -0.55 8.25 8.51 2dx1A1 ILE 430 HA -0.08 0.07 0.53 -0.75 4.18 3.95 2dx1A1 ILE 430 HB -0.06 0.06 -0.03 -0.04 1.89 1.82 2dx1A1 ILE 430 HG12 -0.01 -0.04 -0.25 -0.04 1.49 1.15 2dx1A1 ILE 430 HG13 -0.01 -0.01 -0.19 -0.04 1.21 0.95 2dx1A1 ILE 430 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 2dx1A1 ILE 430 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.61 2dx1A1 TYR 431 H -0.19 0.47 0.20 -0.55 8.29 8.23 2dx1A1 TYR 431 HA -0.34 0.09 0.47 -0.75 4.56 4.02 2dx1A1 TYR 431 HB2 -0.39 0.13 -0.22 -0.04 3.06 2.54 2dx1A1 TYR 431 HB3 -0.59 -0.09 -0.10 -0.04 2.98 2.17 2dx1A1 TYR 431 HD2 -1.34 -0.01 -0.05 -0.04 7.15 5.71 2dx1A1 TYR 431 HE2 -1.19 -0.04 -0.04 -0.04 6.85 5.53 2dx1A1 SER 432 H -1.13 0.28 0.21 -0.55 8.46 7.27 2dx1A1 SER 432 HA -0.39 0.17 0.95 -0.75 4.49 4.47 2dx1A1 SER 432 HB2 -0.99 0.06 0.17 -0.04 3.95 3.14 2dx1A1 SER 432 HB3 -0.47 -0.06 -0.18 -0.04 3.93 3.18 2dx1A1 GLY 433 H -0.39 0.57 0.23 -0.55 8.43 8.28 2dx1A1 GLY 433 HA2 -0.17 -0.12 0.40 -0.51 4.01 3.62 2dx1A1 GLY 433 HA3 -0.18 0.18 0.89 -0.51 4.01 4.39 2dx1A1 GLU 434 H 0.06 0.01 0.14 -0.55 8.60 8.26 2dx1A1 GLU 434 HA 0.15 0.22 0.34 -0.75 4.29 4.24 2dx1A1 GLU 434 HB2 0.09 -0.04 0.16 -0.04 2.09 2.26 2dx1A1 GLU 434 HB3 0.10 -0.06 0.09 -0.04 1.99 2.08 2dx1A1 GLU 434 HG2 0.06 -0.02 -0.08 -0.04 2.34 2.26 2dx1A1 GLU 434 HG3 0.10 0.04 0.09 -0.04 2.34 2.53 2dx1A1 LEU 435 H 0.07 0.57 0.44 -0.55 8.37 8.91 2dx1A1 LEU 435 HA -0.16 0.02 0.59 -0.75 4.35 4.05 2dx1A1 LEU 435 HB2 -0.42 0.28 -0.24 -0.04 1.64 1.22 2dx1A1 LEU 435 HB3 -0.87 -0.02 -0.04 -0.04 1.64 0.67 2dx1A1 LEU 435 HG -0.74 -0.05 -0.08 -0.04 1.64 0.73 2dx1A1 LEU 435 HD13 -0.67 0.01 -0.11 -0.04 0.93 0.12 2dx1A1 LEU 435 HD23 -1.57 -0.01 -0.15 -0.04 0.89 -0.89 2dx1A1 THR 436 H -0.20 0.72 0.40 -0.55 8.28 8.65 2dx1A1 THR 436 HA -0.06 0.15 1.31 -0.75 4.39 5.04 2dx1A1 THR 436 HB -0.05 0.04 -0.14 -0.04 4.32 4.13 2dx1A1 THR 436 HG23 -0.02 -0.05 -0.06 -0.04 1.22 1.05 2dx1A1 ARG 437 H -0.05 0.36 0.34 -0.55 8.46 8.56 2dx1A1 ARG 437 HA -0.16 0.38 1.02 -0.75 4.34 4.82 2dx1A1 ARG 437 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.86 2dx1A1 ARG 437 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.77 2dx1A1 ARG 437 HG2 0.03 0.07 0.08 -0.04 1.67 1.81 2dx1A1 ARG 437 HG3 -0.08 -0.11 -0.09 -0.04 1.67 1.36 2dx1A1 ARG 437 HD2 -0.14 0.02 -0.12 -0.04 3.22 2.94 2dx1A1 ARG 437 HD3 -0.53 -0.01 -0.12 -0.04 3.22 2.51 2dx1A1 VAL 438 H -0.07 0.44 0.22 -0.55 8.24 8.28 2dx1A1 VAL 438 HA -0.04 0.09 1.15 -0.75 4.13 4.58 2dx1A1 VAL 438 HB -0.05 -0.05 0.05 -0.04 2.12 2.03 2dx1A1 VAL 438 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.64 2dx1A1 VAL 438 HG23 -0.06 0.02 -0.26 -0.04 0.95 0.60 2dx1A1 THR 439 H -0.03 0.32 0.18 -0.55 8.28 8.19 2dx1A1 THR 439 HA -0.02 -0.03 0.40 -0.75 4.39 3.98 2dx1A1 THR 439 HB -0.02 0.07 0.19 -0.04 4.32 4.52 2dx1A1 THR 439 HG23 -0.01 -0.07 -0.07 -0.04 1.22 1.03 2dx1A1 GLN 440 H -0.02 0.09 0.27 -0.55 8.47 8.26 2dx1A1 GLN 440 HA -0.03 0.17 0.48 -0.75 4.36 4.22 2dx1A1 GLN 440 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.14 2dx1A1 GLN 440 HB3 -0.05 0.03 0.15 -0.04 2.02 2.11 2dx1A1 GLN 440 HG2 -0.05 -0.08 0.12 -0.04 2.40 2.35 2dx1A1 GLN 440 HG3 -0.05 -0.03 -0.22 -0.04 2.39 2.06 2dx1A1 GLN 440 HE21 -0.28 0.33 0.19 -0.04 6.97 7.17 2dx1A1 GLN 440 HE22 -0.22 -0.18 0.11 -0.04 7.69 7.36 2dx1A1 PRO 441 HA -0.02 0.07 0.42 -0.51 4.44 4.40 2dx1A1 PRO 441 HB2 -0.01 -0.10 0.06 -0.04 2.28 2.20 2dx1A1 PRO 441 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 2dx1A1 PRO 441 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2dx1A1 PRO 441 HG3 0.00 0.08 0.08 -0.04 2.03 2.14 2dx1A1 PRO 441 HD2 -0.01 -0.04 0.01 -0.04 3.68 3.60 2dx1A1 PRO 441 HD3 -0.01 0.07 0.18 -0.04 3.65 3.84 2dx1A1 GLN 442 H -0.01 -0.01 -0.33 -0.55 8.47 7.57 2dx1A1 GLN 442 HA -0.01 0.16 0.67 -0.75 4.36 4.42 2dx1A1 GLN 442 HB2 -0.01 -0.15 0.20 -0.04 2.15 2.15 2dx1A1 GLN 442 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2dx1A1 GLN 442 HG2 -0.01 0.07 -0.05 -0.04 2.40 2.37 2dx1A1 GLN 442 HG3 -0.01 -0.03 -0.06 -0.04 2.39 2.25 2dx1A1 GLN 442 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 2dx1A1 GLN 442 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2dx1A1 ALA 443 H -0.02 -0.32 0.20 -0.55 8.40 7.72 2dx1A1 ALA 443 HA -0.02 0.25 0.32 -0.75 4.34 4.13 2dx1A1 ALA 443 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 2dx1A1 LYS 444 H -0.02 -0.24 0.20 -0.55 8.42 7.82 2dx1A1 LYS 444 HA -0.02 0.09 0.48 -0.75 4.32 4.11 2dx1A1 LYS 444 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.87 2dx1A1 LYS 444 HB3 -0.01 0.09 0.04 -0.04 1.79 1.86 2dx1A1 LYS 444 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 2dx1A1 LYS 444 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2dx1A1 LYS 444 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 2dx1A1 LYS 444 HD3 -0.01 0.03 0.06 -0.04 1.68 1.72 2dx1A1 LYS 444 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dx1A1 LYS 444 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2dx1A1 SER 445 H -0.02 0.18 0.24 -0.55 8.46 8.32 2dx1A1 SER 445 HA -0.03 0.11 1.13 -0.75 4.49 4.95 2dx1A1 SER 445 HB2 -0.04 0.12 -0.05 -0.04 3.95 3.94 2dx1A1 SER 445 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.85 2dx1A1 GLN 446 H -0.03 0.68 0.34 -0.55 8.47 8.91 2dx1A1 GLN 446 HA -0.00 0.13 0.95 -0.75 4.36 4.68 2dx1A1 GLN 446 HB2 0.00 0.08 0.02 -0.04 2.15 2.21 2dx1A1 GLN 446 HB3 -0.01 -0.01 -0.10 -0.04 2.02 1.85 2dx1A1 GLN 446 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.32 2dx1A1 GLN 446 HG3 -0.04 0.00 -0.11 -0.04 2.39 2.20 2dx1A1 GLN 446 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 2dx1A1 GLN 446 HE22 -0.03 -0.04 -0.13 -0.04 7.69 7.45 2dx1A1 GLN 447 H 0.02 0.14 0.21 -0.55 8.47 8.29 2dx1A1 GLN 447 HA 0.02 0.16 1.00 -0.75 4.36 4.78 2dx1A1 GLN 447 HB2 0.04 0.03 0.04 -0.04 2.15 2.21 2dx1A1 GLN 447 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 2dx1A1 GLN 447 HG2 0.04 -0.03 0.13 -0.04 2.40 2.50 2dx1A1 GLN 447 HG3 0.06 0.01 0.06 -0.04 2.39 2.48 2dx1A1 GLN 447 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2dx1A1 GLN 447 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 2dx1A1 ARG 448 H 0.14 0.91 0.41 -0.55 8.46 9.36 2dx1A1 ARG 448 HA 0.17 0.13 0.80 -0.75 4.34 4.68 2dx1A1 ARG 448 HB2 0.40 0.01 0.00 -0.04 1.90 2.28 2dx1A1 ARG 448 HB3 0.19 0.12 0.09 -0.04 1.80 2.15 2dx1A1 ARG 448 HG2 0.06 -0.06 -0.79 -0.04 1.67 0.84 2dx1A1 ARG 448 HG3 -0.05 -0.05 -0.23 -0.04 1.67 1.30 2dx1A1 ARG 448 HD2 0.09 -0.05 -0.58 -0.04 3.22 2.63 2dx1A1 ARG 448 HD3 0.10 0.02 0.02 -0.04 3.22 3.31 2dx1A1 PHE 450 HA 0.47 -0.00 0.41 -0.75 4.62 4.74 2dx1A1 PHE 450 HB2 0.07 0.15 0.03 -0.04 3.15 3.36 2dx1A1 PHE 450 HB3 0.23 -0.05 -0.11 -0.04 3.06 3.09 2dx1A1 PHE 450 HD2 0.12 0.02 -0.68 -0.04 7.28 6.70 2dx1A1 PHE 450 HE2 0.01 -0.02 -0.17 -0.04 7.38 7.17 2dx1A1 PHE 450 HZ -0.23 -0.03 -0.15 -0.04 7.32 6.87 2dx1A1 PHE 451 H 0.59 0.66 0.21 -0.55 8.34 9.25 2dx1A1 PHE 451 HA 0.05 0.16 0.93 -0.75 4.62 5.01 2dx1A1 PHE 451 HB2 0.36 -0.10 0.10 -0.04 3.15 3.46 2dx1A1 PHE 451 HB3 -0.36 0.00 -0.03 -0.04 3.06 2.63 2dx1A1 PHE 451 HD2 -0.16 -0.03 -0.28 -0.04 7.28 6.76 2dx1A1 PHE 451 HE2 0.12 -0.02 -0.13 -0.04 7.38 7.31 2dx1A1 PHE 451 HZ 0.34 -0.05 -0.11 -0.04 7.32 7.45 2dx1A1 LEU 452 H 0.12 0.60 0.27 -0.55 8.37 8.82 2dx1A1 LEU 452 HA 0.33 0.12 0.85 -0.75 4.35 4.89 2dx1A1 LEU 452 HB2 0.41 -0.04 0.01 -0.04 1.64 1.98 2dx1A1 LEU 452 HB3 0.07 0.04 0.20 -0.04 1.64 1.91 2dx1A1 LEU 452 HG 0.10 0.11 -0.27 -0.04 1.64 1.53 2dx1A1 LEU 452 HD13 0.34 -0.01 -0.15 -0.04 0.93 1.07 2dx1A1 LEU 452 HD23 -0.16 -0.01 -0.24 -0.04 0.89 0.44 2dx1A1 PHE 453 H 0.45 0.73 0.40 -0.55 8.34 9.37 2dx1A1 PHE 453 HA 0.04 0.04 1.07 -0.75 4.62 5.01 2dx1A1 PHE 453 HB2 0.12 0.08 0.06 -0.04 3.15 3.36 2dx1A1 PHE 453 HB3 0.06 -0.12 0.15 -0.04 3.06 3.11 2dx1A1 PHE 453 HD2 0.10 0.07 -0.17 -0.04 7.28 7.24 2dx1A1 PHE 453 HE2 0.05 -0.01 -0.11 -0.04 7.38 7.27 2dx1A1 PHE 453 HZ -0.53 -0.00 -0.12 -0.04 7.32 6.62 2dx1A1 ASP 454 H 0.19 0.18 0.32 -0.55 8.40 8.54 2dx1A1 ASP 454 HA -0.05 0.09 0.63 -0.75 4.63 4.54 2dx1A1 ASP 454 HB2 -0.29 0.11 0.10 -0.04 2.71 2.59 2dx1A1 ASP 454 HB3 -0.03 0.03 0.14 -0.04 2.70 2.79 2dx1A1 HIS 455 H -0.13 0.15 0.19 -0.55 8.41 8.07 2dx1A1 HIS 455 HA 0.06 0.03 0.41 -0.75 4.63 4.38 2dx1A1 HIS 455 HB2 0.07 0.28 0.10 -0.04 3.26 3.67 2dx1A1 HIS 455 HB3 0.05 -0.06 0.12 -0.04 3.20 3.26 2dx1A1 HIS 455 HD2 0.05 0.20 -0.00 -0.04 6.97 7.17 2dx1A1 HIS 455 HE1 0.03 0.02 0.04 -0.04 7.75 7.80 2dx1A1 GLN 456 H 0.23 0.27 -0.53 -0.55 8.47 7.90 2dx1A1 GLN 456 HA 0.16 0.16 0.75 -0.75 4.36 4.68 2dx1A1 GLN 456 HB2 0.14 -0.01 0.02 -0.04 2.15 2.26 2dx1A1 GLN 456 HB3 0.13 0.10 -0.18 -0.04 2.02 2.03 2dx1A1 GLN 456 HG2 0.16 0.09 -0.14 -0.04 2.40 2.46 2dx1A1 GLN 456 HG3 0.17 -0.07 -0.14 -0.04 2.39 2.30 2dx1A1 GLN 456 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2dx1A1 GLN 456 HE22 0.05 0.07 -0.13 -0.04 7.69 7.63 2dx1A1 LEU 457 H 0.20 0.47 0.25 -0.55 8.37 8.74 2dx1A1 LEU 457 HA 0.41 0.23 0.97 -0.75 4.35 5.21 2dx1A1 LEU 457 HB2 0.43 0.01 -0.09 -0.04 1.64 1.95 2dx1A1 LEU 457 HB3 0.36 -0.10 0.10 -0.04 1.64 1.97 2dx1A1 LEU 457 HG 0.58 0.03 -0.30 -0.04 1.64 1.91 2dx1A1 LEU 457 HD13 0.59 0.02 -0.26 -0.04 0.93 1.23 2dx1A1 LEU 457 HD23 0.84 -0.01 -0.17 -0.04 0.89 1.51 2dx1A1 ILE 458 H 0.47 0.68 0.30 -0.55 8.25 9.14 2dx1A1 ILE 458 HA 0.01 0.18 1.01 -0.75 4.18 4.62 2dx1A1 ILE 458 HB 0.60 -0.02 0.06 -0.04 1.89 2.49 2dx1A1 ILE 458 HG12 0.50 0.08 -0.03 -0.04 1.49 1.99 2dx1A1 ILE 458 HG13 0.58 -0.03 -0.03 -0.04 1.21 1.70 2dx1A1 ILE 458 HG23 0.32 0.02 0.03 -0.04 0.93 1.26 2dx1A1 ILE 458 HD13 0.23 -0.00 -0.12 -0.04 0.88 0.95 2dx1A1 TYR 459 H -0.39 0.48 0.20 -0.55 8.29 8.03 2dx1A1 TYR 459 HA -0.11 0.16 0.78 -0.75 4.56 4.64 2dx1A1 TYR 459 HB2 -0.74 0.04 -0.04 -0.04 3.06 2.27 2dx1A1 TYR 459 HB3 -2.05 0.07 -0.20 -0.04 2.98 0.77 2dx1A1 TYR 459 HD2 -0.36 0.00 -0.29 -0.04 7.15 6.46 2dx1A1 TYR 459 HE2 -0.09 0.17 -0.35 -0.04 6.85 6.54 2dx1A1 CYS 460 H 0.32 0.28 0.18 -0.55 8.50 8.73 2dx1A1 CYS 460 HA 0.10 0.21 0.91 -0.75 4.58 5.04 2dx1A1 CYS 460 HB2 0.30 -0.01 -0.11 -0.04 2.97 3.11 2dx1A1 CYS 460 HB3 0.14 0.00 -0.12 -0.04 2.97 2.95 2dx1A1 LYS 461 H 0.15 0.56 0.26 -0.55 8.42 8.83 2dx1A1 LYS 461 HA 0.15 0.13 1.00 -0.75 4.32 4.85 2dx1A1 LYS 461 HB2 0.09 0.01 0.01 -0.04 1.87 1.94 2dx1A1 LYS 461 HB3 0.13 0.04 0.14 -0.04 1.79 2.06 2dx1A1 LYS 461 HG2 0.14 0.09 -0.37 -0.04 1.46 1.27 2dx1A1 LYS 461 HG3 0.09 0.02 0.06 -0.04 1.46 1.59 2dx1A1 LYS 461 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 2dx1A1 LYS 461 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 2dx1A1 LYS 461 HE2 0.07 0.00 -0.06 -0.04 2.99 2.97 2dx1A1 LYS 461 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2dx1A1 LYS 462 H 0.15 0.13 0.16 -0.55 8.42 8.30 2dx1A1 LYS 462 HA 0.13 0.23 0.60 -0.75 4.32 4.52 2dx1A1 LYS 462 HB2 0.11 -0.05 -0.10 -0.04 1.87 1.79 2dx1A1 LYS 462 HB3 0.14 0.08 0.06 -0.04 1.79 2.04 2dx1A1 LYS 462 HG2 0.15 0.01 0.13 -0.04 1.46 1.71 2dx1A1 LYS 462 HG3 0.12 -0.03 0.15 -0.04 1.46 1.66 2dx1A1 LYS 462 HD2 0.11 0.00 0.02 -0.04 1.69 1.78 2dx1A1 LYS 462 HD3 0.10 -0.05 -0.00 -0.04 1.68 1.68 2dx1A1 LYS 462 HE2 0.13 0.05 0.01 -0.04 2.99 3.14 2dx1A1 LYS 462 HE3 0.15 0.02 0.00 -0.04 2.99 3.12 2dx1A1 ASP 463 H 0.09 0.94 0.27 -0.55 8.40 9.16 2dx1A1 ASP 463 HA 0.23 0.01 0.36 -0.75 4.63 4.48 2dx1A1 ASP 463 HB2 0.18 0.01 -0.01 -0.04 2.71 2.86 2dx1A1 ASP 463 HB3 0.07 0.07 0.10 -0.04 2.70 2.90 2dx1A1 LEU 464 H 0.10 0.19 0.21 -0.55 8.37 8.33 2dx1A1 LEU 464 HA 0.07 -0.07 0.38 -0.75 4.35 3.97 2dx1A1 LEU 464 HB2 0.05 0.00 0.16 -0.04 1.64 1.80 2dx1A1 LEU 464 HB3 0.05 -0.02 0.06 -0.04 1.64 1.69 2dx1A1 LEU 464 HG 0.06 0.04 0.14 -0.04 1.64 1.83 2dx1A1 LEU 464 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 2dx1A1 LEU 464 HD23 0.07 0.02 0.03 -0.04 0.89 0.97 2dx1A1 LEU 465 H 0.06 0.01 0.26 -0.55 8.37 8.14 2dx1A1 LEU 465 HA 0.04 -0.04 0.34 -0.75 4.35 3.93 2dx1A1 LEU 465 HB2 0.05 0.35 0.54 -0.04 1.64 2.53 2dx1A1 LEU 465 HB3 0.04 -0.05 0.27 -0.04 1.64 1.85 2dx1A1 LEU 465 HG 0.04 -0.05 -0.41 -0.04 1.64 1.17 2dx1A1 LEU 465 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 2dx1A1 LEU 465 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2dx1A1 ARG 466 H 0.06 0.11 0.13 -0.55 8.46 8.21 2dx1A1 ARG 466 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 2dx1A1 ARG 466 HB2 0.05 0.14 -0.60 -0.04 1.90 1.45 2dx1A1 ARG 466 HB3 0.04 -0.06 0.13 -0.04 1.80 1.87 2dx1A1 ARG 466 HG2 0.03 0.08 0.20 -0.04 1.67 1.93 2dx1A1 ARG 466 HG3 0.03 -0.00 0.05 -0.04 1.67 1.70 2dx1A1 ARG 466 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 2dx1A1 ARG 466 HD3 0.02 -0.08 0.02 -0.04 3.22 3.14 2dx1A1 ARG 467 H 0.06 0.08 0.15 -0.55 8.46 8.19 2dx1A1 ARG 467 HA 0.08 0.06 0.31 -0.75 4.34 4.04 2dx1A1 ARG 467 HB2 0.10 0.05 0.01 -0.04 1.90 2.01 2dx1A1 ARG 467 HB3 0.08 -0.01 0.13 -0.04 1.80 1.95 2dx1A1 ARG 467 HG2 0.07 -0.08 0.01 -0.04 1.67 1.63 2dx1A1 ARG 467 HG3 0.08 0.07 -0.14 -0.04 1.67 1.65 2dx1A1 ARG 467 HD2 0.12 0.03 -0.06 -0.04 3.22 3.26 2dx1A1 ARG 467 HD3 0.09 0.00 -0.01 -0.04 3.22 3.26 2dx1A1 ASP 468 H 0.05 0.01 -0.42 -0.55 8.40 7.49 2dx1A1 ASP 468 HA 0.07 0.02 0.38 -0.75 4.63 4.35 2dx1A1 ASP 468 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 2dx1A1 ASP 468 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2dx1A1 VAL 469 H 0.02 0.75 -0.20 -0.55 8.24 8.25 2dx1A1 VAL 469 HA -0.11 0.20 1.04 -0.75 4.13 4.51 2dx1A1 VAL 469 HB -0.04 0.01 0.15 -0.04 2.12 2.20 2dx1A1 VAL 469 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 2dx1A1 VAL 469 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 2dx1A1 LEU 470 H -0.19 0.28 0.20 -0.55 8.37 8.12 2dx1A1 LEU 470 HA -0.01 0.23 0.94 -0.75 4.35 4.76 2dx1A1 LEU 470 HB2 -0.11 0.03 0.01 -0.04 1.64 1.54 2dx1A1 LEU 470 HB3 0.00 -0.03 -0.17 -0.04 1.64 1.40 2dx1A1 LEU 470 HG 0.13 0.06 -0.33 -0.04 1.64 1.47 2dx1A1 LEU 470 HD13 0.32 -0.00 -0.14 -0.04 0.93 1.07 2dx1A1 LEU 470 HD23 0.23 -0.01 -0.29 -0.04 0.89 0.78 2dx1A1 TYR 471 H 0.14 0.48 0.25 -0.55 8.29 8.60 2dx1A1 TYR 471 HA 0.03 0.24 1.05 -0.75 4.56 5.12 2dx1A1 TYR 471 HB2 0.03 -0.03 0.16 -0.04 3.06 3.18 2dx1A1 TYR 471 HB3 0.02 0.12 0.02 -0.04 2.98 3.10 2dx1A1 TYR 471 HD2 0.03 0.07 -0.10 -0.04 7.15 7.10 2dx1A1 TYR 471 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.72 2dx1A1 TYR 472 H 0.20 0.66 0.17 -0.55 8.29 8.76 2dx1A1 TYR 472 HA -0.07 -0.04 0.47 -0.75 4.56 4.17 2dx1A1 TYR 472 HB2 -0.11 -0.03 -0.04 -0.04 3.06 2.84 2dx1A1 TYR 472 HB3 -0.13 0.43 0.03 -0.04 2.98 3.27 2dx1A1 TYR 472 HD2 -0.41 0.14 -0.00 -0.04 7.15 6.84 2dx1A1 TYR 472 HE2 -0.52 0.06 0.02 -0.04 6.85 6.37 2dx1A1 LYS 473 H -0.69 0.26 0.46 -0.55 8.42 7.89 2dx1A1 LYS 473 HA -0.23 0.20 0.98 -0.75 4.32 4.51 2dx1A1 LYS 473 HB2 0.19 0.07 -0.09 -0.04 1.87 2.01 2dx1A1 LYS 473 HB3 0.08 -0.07 0.04 -0.04 1.79 1.81 2dx1A1 LYS 473 HG2 0.03 0.22 -0.37 -0.04 1.46 1.29 2dx1A1 LYS 473 HG3 0.06 -0.09 -0.16 -0.04 1.46 1.23 2dx1A1 LYS 473 HD2 -0.02 0.10 0.04 -0.04 1.69 1.77 2dx1A1 LYS 473 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2dx1A1 LYS 473 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2dx1A1 LYS 473 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 2dx1A1 GLY 474 H -1.58 0.15 0.36 -0.55 8.43 6.81 2dx1A1 GLY 474 HA2 -0.63 0.01 0.33 -0.51 4.01 3.21 2dx1A1 GLY 474 HA3 -0.72 0.17 0.75 -0.51 4.01 3.69 2dx1A1 ARG 475 H -0.46 0.32 0.27 -0.55 8.46 8.03 2dx1A1 ARG 475 HA -0.42 0.17 0.58 -0.75 4.34 3.91 2dx1A1 ARG 475 HB2 0.01 0.09 0.08 -0.04 1.90 2.05 2dx1A1 ARG 475 HB3 -0.08 0.07 -0.07 -0.04 1.80 1.68 2dx1A1 ARG 475 HG2 -0.05 -0.06 -0.24 -0.04 1.67 1.28 2dx1A1 ARG 475 HG3 0.01 0.06 -0.24 -0.04 1.67 1.46 2dx1A1 ARG 475 HD2 0.03 -0.02 -0.20 -0.04 3.22 2.99 2dx1A1 ARG 475 HD3 -0.01 -0.07 -0.11 -0.04 3.22 2.99 2dx1A1 LEU 476 H 0.05 0.50 0.36 -0.55 8.37 8.74 2dx1A1 LEU 476 HA 0.01 0.14 0.80 -0.75 4.35 4.55 2dx1A1 LEU 476 HB2 0.15 -0.02 0.01 -0.04 1.64 1.73 2dx1A1 LEU 476 HB3 -0.05 0.02 0.05 -0.04 1.64 1.63 2dx1A1 LEU 476 HG 0.12 -0.07 -0.62 -0.04 1.64 1.03 2dx1A1 LEU 476 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.87 2dx1A1 LEU 476 HD23 -0.10 0.03 0.06 -0.04 0.89 0.84 2dx1A1 ASP 477 H -0.01 0.18 0.11 -0.55 8.40 8.13 2dx1A1 ASP 477 HA 0.05 0.32 0.83 -0.75 4.63 5.08 2dx1A1 ASP 477 HB2 0.02 -0.11 0.01 -0.04 2.71 2.59 2dx1A1 ASP 477 HB3 0.00 0.05 0.07 -0.04 2.70 2.79 2dx1A1 ASP 479 HA 0.05 -0.08 0.38 -0.75 4.63 4.23 2dx1A1 ASP 479 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.67 2dx1A1 ASP 479 HB3 0.03 -0.01 -0.03 -0.04 2.70 2.64 2dx1A1 GLY 480 H -0.00 0.11 0.13 -0.55 8.43 8.12 2dx1A1 GLY 480 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.83 2dx1A1 GLY 480 HA3 -0.02 0.15 0.76 -0.51 4.01 4.39 2dx1A1 LEU 481 H -0.09 0.26 -0.42 -0.55 8.37 7.57 2dx1A1 LEU 481 HA -0.11 0.18 0.51 -0.75 4.35 4.18 2dx1A1 LEU 481 HB2 -0.31 0.03 -0.18 -0.04 1.64 1.14 2dx1A1 LEU 481 HB3 -0.58 -0.08 -0.14 -0.04 1.64 0.80 2dx1A1 LEU 481 HG -0.14 0.36 -0.04 -0.04 1.64 1.78 2dx1A1 LEU 481 HD13 -0.32 -0.07 -0.11 -0.04 0.93 0.38 2dx1A1 LEU 481 HD23 -0.07 -0.02 -0.25 -0.04 0.89 0.51 2dx1A1 GLU 482 H -0.07 0.10 0.37 -0.55 8.60 8.45 2dx1A1 GLU 482 HA -0.07 0.17 0.89 -0.75 4.29 4.53 2dx1A1 GLU 482 HB2 -0.02 0.11 -0.04 -0.04 2.09 2.10 2dx1A1 GLU 482 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.95 2dx1A1 GLU 482 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 2dx1A1 GLU 482 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.35 2dx1A1 VAL 483 H -0.02 0.19 0.16 -0.55 8.24 8.02 2dx1A1 VAL 483 HA 0.05 0.42 1.10 -0.75 4.13 4.95 2dx1A1 VAL 483 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 2dx1A1 VAL 483 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 2dx1A1 VAL 483 HG23 -0.35 0.00 -0.19 -0.04 0.95 0.37 2dx1A1 VAL 484 H 0.01 0.45 0.18 -0.55 8.24 8.34 2dx1A1 VAL 484 HA 0.01 0.17 0.43 -0.75 4.13 3.99 2dx1A1 VAL 484 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 2dx1A1 VAL 484 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 2dx1A1 VAL 484 HG23 0.01 -0.00 -0.30 -0.04 0.95 0.62 2dx1A1 ILE 498 HA 0.01 -0.05 0.12 -0.75 4.18 3.51 2dx1A1 ILE 498 HB -0.00 0.07 -0.08 -0.04 1.89 1.83 2dx1A1 ILE 498 HG12 0.00 0.11 -0.12 -0.04 1.49 1.44 2dx1A1 ILE 498 HG13 0.02 -0.10 -0.47 -0.04 1.21 0.62 2dx1A1 ILE 498 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.61 2dx1A1 ILE 498 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2dx1A1 LYS 499 H -0.02 0.19 0.84 -0.55 8.42 8.88 2dx1A1 LYS 499 HA -0.08 0.18 1.35 -0.75 4.32 5.01 2dx1A1 LYS 499 HB2 -0.05 -0.06 -0.19 -0.04 1.87 1.54 2dx1A1 LYS 499 HB3 -0.07 0.11 0.08 -0.04 1.79 1.86 2dx1A1 LYS 499 HG2 -0.04 0.05 -0.32 -0.04 1.46 1.11 2dx1A1 LYS 499 HG3 -0.03 0.04 -0.16 -0.04 1.46 1.27 2dx1A1 LYS 499 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.49 2dx1A1 LYS 499 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 2dx1A1 LYS 499 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 2dx1A1 LYS 499 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 2dx1A1 ASN 500 H -0.13 0.84 0.53 -0.55 8.53 9.23 2dx1A1 ASN 500 HA -0.06 0.12 0.72 -0.75 4.76 4.79 2dx1A1 ASN 500 HB2 -0.06 0.06 0.17 -0.04 2.88 3.02 2dx1A1 ASN 500 HB3 -0.03 0.01 -0.12 -0.04 2.79 2.61 2dx1A1 ASN 500 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.79 2dx1A1 ASN 500 HD22 0.03 -0.03 -0.27 -0.04 7.74 7.43 2dx1A1 ALA 501 H -0.06 0.37 0.28 -0.55 8.40 8.44 2dx1A1 ALA 501 HA -0.21 0.29 1.06 -0.75 4.34 4.73 2dx1A1 ALA 501 HB3 -0.03 -0.04 0.01 -0.04 1.41 1.31 2dx1A1 PHE 502 H 0.07 0.29 0.40 -0.55 8.34 8.55 2dx1A1 PHE 502 HA -0.08 0.47 0.97 -0.75 4.62 5.23 2dx1A1 PHE 502 HB2 0.13 -0.10 0.15 -0.04 3.15 3.29 2dx1A1 PHE 502 HB3 0.00 0.00 -0.07 -0.04 3.06 2.96 2dx1A1 PHE 502 HD2 -0.21 0.09 -0.18 -0.04 7.28 6.94 2dx1A1 PHE 502 HE2 -0.56 -0.02 -0.20 -0.04 7.38 6.57 2dx1A1 PHE 502 HZ 0.20 0.00 -0.19 -0.04 7.32 7.30 2dx1A1 ARG 503 H 0.06 0.32 0.37 -0.55 8.46 8.67 2dx1A1 ARG 503 HA 0.07 0.16 1.05 -0.75 4.34 4.85 2dx1A1 ARG 503 HB2 0.05 0.01 -0.18 -0.04 1.90 1.74 2dx1A1 ARG 503 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 2dx1A1 ARG 503 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.53 2dx1A1 ARG 503 HG3 0.02 0.09 -0.35 -0.04 1.67 1.38 2dx1A1 ARG 503 HD2 0.05 -0.13 0.01 -0.04 3.22 3.12 2dx1A1 ARG 503 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2dx1A1 LEU 504 H -0.03 0.12 -0.09 -0.55 8.37 7.82 2dx1A1 LEU 504 HA -0.03 0.26 0.69 -0.75 4.35 4.53 2dx1A1 LEU 504 HB2 -0.08 0.12 -0.36 -0.04 1.64 1.27 2dx1A1 LEU 504 HB3 -0.23 -0.14 -0.12 -0.04 1.64 1.11 2dx1A1 LEU 504 HG -0.06 -0.02 -0.20 -0.04 1.64 1.31 2dx1A1 LEU 504 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2dx1A1 LEU 504 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 2dx1A1 HIS 505 H -0.41 0.15 -0.55 -0.55 8.41 7.05 2dx1A1 HIS 505 HA 0.03 0.06 0.31 -0.75 4.63 4.28 2dx1A1 HIS 505 HB2 0.03 0.02 -0.43 -0.04 3.26 2.84 2dx1A1 HIS 505 HB3 0.02 0.01 -0.07 -0.04 3.20 3.11 2dx1A1 HIS 505 HD2 0.04 -0.02 0.17 -0.04 6.97 7.11 2dx1A1 HIS 505 HE1 -0.02 0.08 0.09 -0.04 7.75 7.86 2dx1A1 SER 512 HA 0.15 0.17 0.36 -0.75 4.49 4.42 2dx1A1 SER 512 HB2 0.03 -0.06 0.02 -0.04 3.95 3.90 2dx1A1 SER 512 HB3 0.05 -0.03 0.06 -0.04 3.93 3.97 2dx1A1 HIS 513 H 0.20 0.14 0.34 -0.55 8.41 8.55 2dx1A1 HIS 513 HA 0.02 0.19 0.97 -0.75 4.63 5.06 2dx1A1 HIS 513 HB2 -0.00 -0.09 0.08 -0.04 3.26 3.21 2dx1A1 HIS 513 HB3 -0.00 0.03 0.01 -0.04 3.20 3.19 2dx1A1 HIS 513 HD2 0.15 -0.03 -0.02 -0.04 6.97 7.03 2dx1A1 HIS 513 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.70 2dx1A1 LEU 514 H -0.03 0.20 0.22 -0.55 8.37 8.21 2dx1A1 LEU 514 HA -0.12 0.29 1.21 -0.75 4.35 4.97 2dx1A1 LEU 514 HB2 -0.06 0.00 0.01 -0.04 1.64 1.56 2dx1A1 LEU 514 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.62 2dx1A1 LEU 514 HG -0.10 0.08 -0.06 -0.04 1.64 1.52 2dx1A1 LEU 514 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.78 2dx1A1 LEU 514 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 2dx1A1 LEU 515 H -0.20 0.74 0.49 -0.55 8.37 8.86 2dx1A1 LEU 515 HA -0.25 0.38 1.03 -0.75 4.35 4.75 2dx1A1 LEU 515 HB2 -0.45 -0.04 -0.09 -0.04 1.64 1.03 2dx1A1 LEU 515 HB3 -0.56 -0.01 -0.02 -0.04 1.64 1.01 2dx1A1 LEU 515 HG -0.36 -0.17 -0.91 -0.04 1.64 0.15 2dx1A1 LEU 515 HD13 -0.81 -0.01 -0.24 -0.04 0.93 -0.16 2dx1A1 LEU 515 HD23 -0.42 0.02 -0.14 -0.04 0.89 0.31 2dx1A1 CYS 516 H -0.26 0.42 0.40 -0.55 8.50 8.51 2dx1A1 CYS 516 HA -0.14 0.07 0.73 -0.75 4.58 4.49 2dx1A1 CYS 516 HB2 -0.06 0.21 0.03 -0.04 2.97 3.11 2dx1A1 CYS 516 HB3 -0.09 -0.01 -0.04 -0.04 2.97 2.78 2dx1A1 THR 517 H -0.04 0.54 0.25 -0.55 8.28 8.48 2dx1A1 THR 517 HA -0.03 0.17 0.93 -0.75 4.39 4.70 2dx1A1 THR 517 HB 0.07 -0.30 0.27 -0.04 4.32 4.31 2dx1A1 THR 517 HG23 0.08 0.05 -0.10 -0.04 1.22 1.21 2dx1A1 ARG 518 H 0.04 0.05 0.20 -0.55 8.46 8.20 2dx1A1 ARG 518 HA 0.01 0.29 0.96 -0.75 4.34 4.84 2dx1A1 ARG 518 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 2dx1A1 ARG 518 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 2dx1A1 ARG 518 HG2 0.04 -0.08 0.09 -0.04 1.67 1.68 2dx1A1 ARG 518 HG3 0.03 0.00 -0.16 -0.04 1.67 1.50 2dx1A1 ARG 518 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2dx1A1 ARG 518 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 2dx1A1 LYS 519 H 0.05 0.02 0.14 -0.55 8.42 8.07 2dx1A1 LYS 519 HA 0.02 0.36 1.01 -0.75 4.32 4.96 2dx1A1 LYS 519 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 2dx1A1 LYS 519 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2dx1A1 LYS 519 HG2 0.02 0.19 -0.07 -0.04 1.46 1.57 2dx1A1 LYS 519 HG3 0.03 -0.12 -0.44 -0.04 1.46 0.89 2dx1A1 LYS 519 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2dx1A1 LYS 519 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 2dx1A1 LYS 519 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2dx1A1 LYS 519 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2dx1A1 PRO 520 HA 0.03 0.07 0.38 -0.51 4.44 4.41 2dx1A1 PRO 520 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 2dx1A1 PRO 520 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 2dx1A1 PRO 520 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 2dx1A1 PRO 520 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2dx1A1 PRO 520 HD2 0.02 0.10 0.23 -0.04 3.68 4.00 2dx1A1 PRO 520 HD3 0.02 0.28 0.21 -0.04 3.65 4.13 2dx1A1 GLU 521 H 0.03 0.08 -0.47 -0.55 8.60 7.69 2dx1A1 GLU 521 HA 0.02 0.08 0.41 -0.75 4.29 4.05 2dx1A1 GLU 521 HB2 0.02 0.07 0.01 -0.04 2.09 2.14 2dx1A1 GLU 521 HB3 0.02 0.02 0.06 -0.04 1.99 2.04 2dx1A1 GLU 521 HG2 0.03 -0.14 -0.02 -0.04 2.34 2.17 2dx1A1 GLU 521 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 2dx1A1 GLN 522 H 0.07 0.35 -0.02 -0.55 8.47 8.33 2dx1A1 GLN 522 HA 0.10 0.11 0.47 -0.75 4.36 4.28 2dx1A1 GLN 522 HB2 0.13 -0.06 0.18 -0.04 2.15 2.36 2dx1A1 GLN 522 HB3 0.22 0.10 0.09 -0.04 2.02 2.40 2dx1A1 GLN 522 HG2 0.08 0.10 0.07 -0.04 2.40 2.61 2dx1A1 GLN 522 HG3 0.07 -0.09 0.16 -0.04 2.39 2.49 2dx1A1 GLN 522 HE21 0.07 -0.00 0.05 -0.04 6.97 7.04 2dx1A1 GLN 522 HE22 0.07 0.09 0.06 -0.04 7.69 7.87 2dx1A1 LYS 523 H 0.10 0.25 -0.20 -0.55 8.42 8.02 2dx1A1 LYS 523 HA 0.25 0.09 0.37 -0.75 4.32 4.28 2dx1A1 LYS 523 HB2 0.06 0.04 -0.15 -0.04 1.87 1.79 2dx1A1 LYS 523 HB3 0.07 0.03 0.06 -0.04 1.79 1.90 2dx1A1 LYS 523 HG2 0.07 0.02 -0.33 -0.04 1.46 1.18 2dx1A1 LYS 523 HG3 0.09 -0.05 -0.36 -0.04 1.46 1.10 2dx1A1 LYS 523 HD2 0.02 0.04 -0.55 -0.04 1.69 1.16 2dx1A1 LYS 523 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.54 2dx1A1 LYS 523 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 2dx1A1 LYS 523 HE3 0.04 -0.02 -0.18 -0.04 2.99 2.79 2dx1A1 GLN 524 H 0.06 0.53 -0.03 -0.55 8.47 8.48 2dx1A1 GLN 524 HA 0.05 0.00 0.34 -0.75 4.36 4.00 2dx1A1 GLN 524 HB2 0.02 0.13 0.13 -0.04 2.15 2.39 2dx1A1 GLN 524 HB3 0.01 -0.02 0.01 -0.04 2.02 1.97 2dx1A1 GLN 524 HG2 0.03 0.03 0.08 -0.04 2.40 2.50 2dx1A1 GLN 524 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2dx1A1 GLN 524 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 2dx1A1 GLN 524 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2dx1A1 ARG 525 H 0.02 0.29 -0.65 -0.55 8.46 7.57 2dx1A1 ARG 525 HA -0.18 0.04 0.56 -0.75 4.34 4.01 2dx1A1 ARG 525 HB2 -0.07 0.15 0.16 -0.04 1.90 2.09 2dx1A1 ARG 525 HB3 -0.40 0.00 -0.02 -0.04 1.80 1.35 2dx1A1 ARG 525 HG2 -0.07 -0.02 0.00 -0.04 1.67 1.54 2dx1A1 ARG 525 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.59 2dx1A1 ARG 525 HD2 -0.27 0.03 0.06 -0.04 3.22 3.00 2dx1A1 ARG 525 HD3 -0.18 -0.02 0.07 -0.04 3.22 3.04 2dx1A1 TRP 526 H 0.15 0.43 -0.07 -0.55 7.97 7.93 2dx1A1 TRP 526 HA -0.33 0.04 0.45 -0.75 4.62 4.04 2dx1A1 TRP 526 HB2 0.06 0.11 0.20 -0.04 3.23 3.56 2dx1A1 TRP 526 HB3 0.23 -0.06 -0.10 -0.04 3.23 3.25 2dx1A1 TRP 526 HD1 0.05 0.08 -0.08 -0.04 7.22 7.23 2dx1A1 TRP 526 HE1 0.06 0.15 -0.09 -0.04 10.20 10.28 2dx1A1 TRP 526 HE3 -0.77 -0.09 -0.10 -0.04 7.59 6.60 2dx1A1 TRP 526 HZ2 -0.03 0.52 -0.11 -0.04 7.44 7.79 2dx1A1 TRP 526 HZ3 -0.16 -0.06 -0.15 -0.04 7.13 6.71 2dx1A1 TRP 526 HH2 0.08 -0.04 -0.27 -0.04 7.19 6.92 2dx1A1 LEU 527 H 0.22 0.60 -0.12 -0.55 8.37 8.52 2dx1A1 LEU 527 HA 0.37 -0.01 0.23 -0.75 4.35 4.20 2dx1A1 LEU 527 HB2 0.08 0.16 0.01 -0.04 1.64 1.85 2dx1A1 LEU 527 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 2dx1A1 LEU 527 HG 0.15 0.23 -0.14 -0.04 1.64 1.84 2dx1A1 LEU 527 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 2dx1A1 LEU 527 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.86 2dx1A1 LYS 528 H -0.05 0.28 -0.61 -0.55 8.42 7.48 2dx1A1 LYS 528 HA -0.03 0.00 0.41 -0.75 4.32 3.95 2dx1A1 LYS 528 HB2 -0.24 0.29 0.21 -0.04 1.87 2.09 2dx1A1 LYS 528 HB3 -0.17 -0.03 -0.01 -0.04 1.79 1.54 2dx1A1 LYS 528 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 2dx1A1 LYS 528 HG3 -0.07 0.17 0.10 -0.04 1.46 1.62 2dx1A1 LYS 528 HD2 -0.15 0.01 0.07 -0.04 1.69 1.58 2dx1A1 LYS 528 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 2dx1A1 LYS 528 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 2dx1A1 LYS 528 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 2dx1A1 ALA 529 H -0.42 0.55 0.02 -0.55 8.40 8.00 2dx1A1 ALA 529 HA -0.28 0.02 0.29 -0.75 4.34 3.61 2dx1A1 ALA 529 HB3 -0.71 0.04 0.05 -0.04 1.41 0.75 2dx1A1 PHE 530 H -0.01 0.60 -0.38 -0.55 8.34 7.99 2dx1A1 PHE 530 HA 0.10 0.01 0.37 -0.75 4.62 4.35 2dx1A1 PHE 530 HB2 0.13 0.13 0.03 -0.04 3.15 3.40 2dx1A1 PHE 530 HB3 0.11 -0.05 -0.08 -0.04 3.06 3.00 2dx1A1 PHE 530 HD2 0.23 -0.01 -0.26 -0.04 7.28 7.20 2dx1A1 PHE 530 HE2 0.34 -0.03 -0.19 -0.04 7.38 7.46 2dx1A1 PHE 530 HZ 0.19 -0.00 -0.18 -0.04 7.32 7.29 2dx1A1 ALA 531 H 0.13 0.59 -0.02 -0.55 8.40 8.55 2dx1A1 ALA 531 HA 0.08 -0.01 0.49 -0.75 4.34 4.14 2dx1A1 ALA 531 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 2dx1A1 ARG 532 H -0.01 0.76 -0.14 -0.55 8.46 8.52 2dx1A1 ARG 532 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2dx1A1 ARG 532 HB2 -0.06 -0.02 -0.01 -0.04 1.90 1.76 2dx1A1 ARG 532 HB3 -0.07 0.16 0.02 -0.04 1.80 1.87 2dx1A1 ARG 532 HG2 -0.03 -0.05 -0.05 -0.04 1.67 1.49 2dx1A1 ARG 532 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.57 2dx1A1 ARG 532 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.06 2dx1A1 ARG 532 HD3 -0.07 0.09 -0.03 -0.04 3.22 3.16 2dx1A1 GLU 533 H 0.02 0.45 -0.30 -0.55 8.60 8.23 2dx1A1 GLU 533 HA -0.01 -0.01 0.40 -0.75 4.29 3.92 2dx1A1 GLU 533 HB2 0.04 -0.04 0.02 -0.04 2.09 2.07 2dx1A1 GLU 533 HB3 0.10 0.11 0.26 -0.04 1.99 2.41 2dx1A1 GLU 533 HG2 0.20 -0.04 -0.06 -0.04 2.34 2.39 2dx1A1 GLU 533 HG3 0.08 0.07 -0.29 -0.04 2.34 2.16 2dx1A1 ARG 534 H 0.05 0.49 -0.18 -0.55 8.46 8.27 2dx1A1 ARG 534 HA 0.01 0.06 0.58 -0.75 4.34 4.23 2dx1A1 ARG 534 HB2 0.04 0.11 0.14 -0.04 1.90 2.14 2dx1A1 ARG 534 HB3 0.02 -0.06 0.12 -0.04 1.80 1.84 2dx1A1 ARG 534 HG2 0.07 0.07 0.04 -0.04 1.67 1.80 2dx1A1 ARG 534 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 2dx1A1 ARG 534 HD2 0.00 0.10 0.03 -0.04 3.22 3.31 2dx1A1 ARG 534 HD3 0.02 -0.05 0.06 -0.04 3.22 3.20 2dx1A1 GLU 535 H 0.01 0.31 -0.46 -0.55 8.60 7.91 2dx1A1 GLU 535 HA 0.01 0.04 0.60 -0.75 4.29 4.18 2dx1A1 GLU 535 HB2 0.00 -0.01 0.08 -0.04 2.09 2.13 2dx1A1 GLU 535 HB3 -0.00 0.09 0.18 -0.04 1.99 2.22 2dx1A1 GLU 535 HG2 -0.00 0.03 -0.28 -0.04 2.34 2.04 2dx1A1 GLU 535 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 2dx1A1 GLN 536 H -0.02 0.45 -0.10 -0.55 8.47 8.26 2dx1A1 GLN 536 HA -0.01 0.05 0.50 -0.75 4.36 4.15 2dx1A1 GLN 536 HB2 -0.03 0.18 0.15 -0.04 2.15 2.41 2dx1A1 GLN 536 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 2dx1A1 GLN 536 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 2dx1A1 GLN 536 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 2dx1A1 GLN 536 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2dx1A1 GLN 536 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 2dx1A1 VAL 537 H -0.03 0.10 -0.48 -0.55 8.24 7.28 2dx1A1 VAL 537 HA -0.03 0.10 0.60 -0.75 4.13 4.04 2dx1A1 VAL 537 HB -0.02 0.02 0.18 -0.04 2.12 2.26 2dx1A1 VAL 537 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.91 2dx1A1 VAL 537 HG23 -0.33 0.03 0.09 -0.04 0.95 0.71 2dx1A1 GLN 538 H 0.01 0.42 -0.15 -0.55 8.47 8.21 2dx1A1 GLN 538 HA 0.03 0.04 0.25 -0.75 4.36 3.92 2dx1A1 GLN 538 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2dx1A1 GLN 538 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2dx1A1 GLN 538 HG2 0.02 -0.01 0.05 -0.04 2.40 2.41 2dx1A1 GLN 538 HG3 0.02 -0.04 0.05 -0.04 2.39 2.38 2dx1A1 GLN 538 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 2dx1A1 GLN 538 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67