============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 2 1.000 11.991 13.862 2.113 -99.200 -91.000 TYR 12 0.840 17.688 15.990 23.982 -99.200 -91.000 TYR 17 0.840 13.195 20.230 17.820 -99.200 -91.000 PHE 37 1.000 -4.884 20.088 22.288 -99.200 -91.000 PHE 41 1.000 -6.730 16.959 23.723 -99.200 -91.000 TYR 43 0.840 -16.270 19.320 26.737 -99.200 -91.000 TYR 50 0.840 -10.014 17.164 27.405 -99.200 -91.000 TYR 51 0.840 -15.984 11.960 24.659 -99.200 -91.000 TYR 53 0.840 -15.302 9.137 36.252 -99.200 -91.000 TYR 59 0.840 -13.600 17.936 35.844 -99.200 -91.000 HIS 62 0.900 -11.983 16.884 30.965 -99.200 -91.000 TYR 63 0.840 -13.347 8.985 29.859 -99.200 -91.000 TRP 82 1.040 0.353 7.296 22.449 -99.200 -91.000 TRP6 82 1.020 -0.914 5.614 21.384 -99.200 -91.000 PHE 96 1.000 0.804 16.968 31.204 -99.200 -91.000 TRP 100 1.040 -0.083 13.422 36.317 -99.200 -91.000 TRP6 100 1.020 0.518 11.147 36.083 -99.200 -91.000 PHE 102 1.000 -9.806 8.544 33.935 -99.200 -91.000 TYR 106 0.840 -10.706 8.252 38.920 -99.200 -91.000 HIS 113 0.900 -2.353 -5.634 42.747 -99.200 -91.000 TYR 122 0.840 0.116 5.029 36.155 -99.200 -91.000 TRP 124 1.040 -4.719 -3.785 28.975 -99.200 -91.000 TRP6 124 1.020 -5.738 -3.558 26.852 -99.200 -91.000 PHE 133 1.000 -20.774 6.010 40.333 -99.200 -91.000 TYR 135 0.840 -15.591 -1.989 35.277 -99.200 -91.000 TYR 148 0.840 4.469 8.012 23.485 -99.200 -91.000 PHE 149 1.000 0.193 7.639 31.669 -99.200 -91.000 PHE 151 1.000 8.768 12.959 25.291 -99.200 -91.000 TRP 160 1.040 3.136 24.055 31.117 -99.200 -91.000 TRP6 160 1.020 1.984 22.031 30.708 -99.200 -91.000 PHE 166 1.000 -1.602 16.802 38.720 -99.200 -91.000 TYR 168 0.840 2.924 19.446 35.695 -99.200 -91.000 TYR 169 0.840 12.811 16.141 38.039 -99.200 -91.000 PHE 191 1.000 2.818 -8.044 24.781 -99.200 -91.000 TYR 194 0.840 2.125 -10.740 35.596 -99.200 -91.000 TYR 203 0.840 4.767 -2.002 24.151 -99.200 -91.000 HIS 204 0.900 12.685 -1.736 22.031 -99.200 -91.000 PHE 208 1.000 9.335 9.369 23.781 -99.200 -91.000 TYR 209 0.840 13.997 3.853 25.800 -99.200 -91.000 TYR 211 0.840 13.072 14.797 27.744 -99.200 -91.000 PHE 212 1.000 12.225 8.455 29.531 -99.200 -91.000 TYR 224 0.840 18.262 1.373 33.790 -99.200 -91.000 TRP 225 1.040 16.573 6.100 32.725 -99.200 -91.000 TRP6 225 1.020 14.886 4.655 31.901 -99.200 -91.000 HIS 239 0.900 11.510 -6.772 14.622 -99.200 -91.000 PHE 240 1.000 12.866 -1.761 11.149 -99.200 -91.000 HIS 248 0.900 9.437 -12.456 9.500 -99.200 -91.000 TRP 249 1.040 8.955 -11.259 1.349 -99.200 -91.000 TRP6 249 1.020 10.724 -10.933 -0.202 -99.200 -91.000 PHE 254 1.000 1.339 -8.367 19.214 -99.200 -91.000 TYR 266 0.840 -2.456 -16.784 18.047 -99.200 -91.000 PHE 268 1.000 0.651 -13.335 25.255 -99.200 -91.000 TRP 277 1.040 -0.824 -11.817 11.653 -99.200 -91.000 TRP6 277 1.020 -3.140 -11.392 11.918 -99.200 -91.000 TYR 278 0.840 2.771 -3.021 9.119 -99.200 -91.000 PHE 280 1.000 -5.310 -3.476 13.755 -99.200 -91.000 TRP 283 1.040 -0.854 -0.137 11.408 -99.200 -91.000 TRP6 283 1.020 -2.896 0.979 11.808 -99.200 -91.000 HIS 294 0.900 12.670 16.263 13.637 -99.200 -91.000 TRP 301 1.040 19.985 2.452 13.264 -99.200 -91.000 TRP6 301 1.020 17.754 2.272 14.018 -99.200 -91.000 HIS 302 0.900 18.179 6.136 12.991 -99.200 -91.000 PHE 312 1.000 5.256 -5.664 1.774 -99.200 -91.000 TYR 315 0.840 5.588 -6.114 -4.518 -99.200 -91.000 TYR 325 0.840 -0.109 1.895 2.862 -99.200 -91.000 TYR 329 0.840 0.296 -5.855 3.686 -99.200 -91.000 TYR 331 0.840 5.616 -15.910 8.062 -99.200 -91.000 PHE 364 1.000 4.309 5.523 1.714 -99.200 -91.000 PHE 365 1.000 3.544 15.991 4.559 -99.200 -91.000 PHE 368 1.000 -0.600 13.265 8.372 -99.200 -91.000 TRP 369 1.040 -1.114 19.048 4.240 -99.200 -91.000 TRP6 369 1.020 -0.353 19.470 6.433 -99.200 -91.000 TYR 378 0.840 -14.201 0.882 13.050 -99.200 -91.000 TYR 380 0.840 -7.757 4.713 21.578 -99.200 -91.000 TYR 381 0.840 -3.567 2.562 16.832 -99.200 -91.000 TYR 386 0.840 -5.096 13.927 11.177 -99.200 -91.000 HIS 392 0.900 6.308 12.821 16.244 -99.200 -91.000 PHE 397 1.000 6.879 14.118 20.036 -99.200 -91.000 PHE 399 1.000 13.183 14.295 22.744 -99.200 -91.000 TYR 400 0.840 9.299 22.286 24.864 -99.200 -91.000 PHE 404 1.000 18.003 18.500 36.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwtA1 ALA 1 HA -0.01 -0.08 0.24 -0.75 4.34 3.73 1xwtA1 ALA 1 HB3 -0.01 -0.04 0.00 -0.04 1.41 1.31 1xwtA1 PHE 2 H 0.12 0.02 0.02 -0.55 8.34 7.95 1xwtA1 PHE 2 HA -0.13 0.02 0.36 -0.75 4.62 4.11 1xwtA1 PHE 2 HB2 -0.10 0.04 0.00 -0.04 3.15 3.05 1xwtA1 PHE 2 HB3 -0.07 -0.10 0.04 -0.04 3.06 2.89 1xwtA1 PHE 2 HD2 -0.11 -0.08 -0.19 -0.04 7.28 6.86 1xwtA1 PHE 2 HE2 -0.09 -0.07 -0.32 -0.04 7.38 6.86 1xwtA1 PHE 2 HZ -0.09 0.18 -0.06 -0.04 7.32 7.32 1xwtA1 ASN 3 H -0.49 0.14 0.12 -0.55 8.53 7.76 1xwtA1 ASN 3 HA -0.31 0.09 0.65 -0.75 4.76 4.44 1xwtA1 ASN 3 HB2 -0.24 0.08 0.10 -0.04 2.88 2.78 1xwtA1 ASN 3 HB3 -0.38 -0.00 0.17 -0.04 2.79 2.54 1xwtA1 ASN 3 HD21 -0.14 0.07 -0.08 -0.04 7.03 6.84 1xwtA1 ASN 3 HD22 -0.16 -0.01 -0.01 -0.04 7.74 7.52 1xwtA1 ASN 4 H -0.28 0.24 0.05 -0.55 8.53 7.99 1xwtA1 ASN 4 HA -0.40 0.29 0.61 -0.75 4.76 4.50 1xwtA1 ASN 4 HB2 0.08 0.03 -0.06 -0.04 2.88 2.89 1xwtA1 ASN 4 HB3 0.12 -0.07 -0.13 -0.04 2.79 2.67 1xwtA1 ASN 4 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1xwtA1 ASN 4 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 1xwtA1 ASN 5 H -0.23 0.01 -0.55 -0.55 8.53 7.21 1xwtA1 ASN 5 HA -0.11 0.19 0.70 -0.75 4.76 4.79 1xwtA1 ASN 5 HB2 -0.09 -0.02 -0.12 -0.04 2.88 2.61 1xwtA1 ASN 5 HB3 -0.11 -0.04 0.08 -0.04 2.79 2.68 1xwtA1 ASN 5 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 1xwtA1 ASN 5 HD22 -0.07 -0.03 0.01 -0.04 7.74 7.61 1xwtA1 PRO 6 HA -0.16 -0.05 0.35 -0.51 4.44 4.07 1xwtA1 PRO 6 HB2 -0.16 0.04 -0.02 -0.04 2.28 2.10 1xwtA1 PRO 6 HB3 -0.17 0.11 0.07 -0.04 2.02 1.99 1xwtA1 PRO 6 HG2 -0.14 -0.07 -0.07 -0.04 2.03 1.71 1xwtA1 PRO 6 HG3 -0.13 0.09 -0.20 -0.04 2.03 1.76 1xwtA1 PRO 6 HD2 -0.12 0.12 -0.21 -0.04 3.68 3.43 1xwtA1 PRO 6 HD3 -0.20 0.25 -0.27 -0.04 3.65 3.39 1xwtA1 SER 7 H -0.11 0.08 0.22 -0.55 8.46 8.10 1xwtA1 SER 7 HA -0.08 0.05 0.42 -0.75 4.49 4.13 1xwtA1 SER 7 HB2 -0.08 0.01 0.19 -0.04 3.95 4.03 1xwtA1 SER 7 HB3 -0.09 0.18 0.19 -0.04 3.93 4.17 1xwtA1 SER 8 H -0.07 0.11 0.22 -0.55 8.46 8.18 1xwtA1 SER 8 HA -0.09 0.19 0.69 -0.75 4.49 4.53 1xwtA1 SER 8 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 1xwtA1 SER 8 HB3 -0.04 0.06 0.16 -0.04 3.93 4.07 1xwtA1 VAL 9 H -0.07 0.01 -0.19 -0.55 8.24 7.45 1xwtA1 VAL 9 HA -0.05 0.15 0.78 -0.75 4.13 4.26 1xwtA1 VAL 9 HB -0.06 0.00 0.11 -0.04 2.12 2.13 1xwtA1 VAL 9 HG13 -0.06 0.04 -0.13 -0.04 0.97 0.78 1xwtA1 VAL 9 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.84 1xwtA1 GLY 10 H -0.06 0.16 -0.13 -0.55 8.43 7.86 1xwtA1 GLY 10 HA2 -0.14 0.27 0.25 -0.51 4.01 3.89 1xwtA1 GLY 10 HA3 -0.10 0.06 -0.24 -0.51 4.01 3.22 1xwtA1 ALA 11 H -0.35 0.73 0.37 -0.55 8.40 8.60 1xwtA1 ALA 11 HA -0.40 0.00 0.50 -0.75 4.34 3.69 1xwtA1 ALA 11 HB3 -1.25 -0.01 0.02 -0.04 1.41 0.13 1xwtA1 TYR 12 H -0.17 0.55 -0.02 -0.55 8.29 8.10 1xwtA1 TYR 12 HA -0.12 0.05 0.42 -0.75 4.56 4.16 1xwtA1 TYR 12 HB2 -0.27 -0.05 0.10 -0.04 3.06 2.80 1xwtA1 TYR 12 HB3 -0.05 0.04 0.08 -0.04 2.98 3.00 1xwtA1 TYR 12 HD2 0.18 0.02 0.00 -0.04 7.15 7.31 1xwtA1 TYR 12 HE2 0.31 0.00 -0.17 -0.04 6.85 6.95 1xwtA1 SER 13 H -0.06 0.16 -0.26 -0.55 8.46 7.76 1xwtA1 SER 13 HA -0.15 0.10 0.59 -0.75 4.49 4.28 1xwtA1 SER 13 HB2 -0.06 0.00 0.11 -0.04 3.95 3.95 1xwtA1 SER 13 HB3 -0.06 0.00 -0.01 -0.04 3.93 3.81 1xwtA1 SER 14 H -0.11 0.44 -0.02 -0.55 8.46 8.23 1xwtA1 SER 14 HA -0.06 0.09 0.39 -0.75 4.49 4.16 1xwtA1 SER 14 HB2 -0.07 -0.03 0.05 -0.04 3.95 3.86 1xwtA1 SER 14 HB3 -0.08 -0.01 -0.00 -0.04 3.93 3.79 1xwtA1 GLY 15 H -0.11 0.47 -0.21 -0.55 8.43 8.04 1xwtA1 GLY 15 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 1xwtA1 GLY 15 HA3 0.00 0.07 0.66 -0.51 4.01 4.23 1xwtA1 THR 16 H -0.14 0.05 -0.26 -0.55 8.28 7.38 1xwtA1 THR 16 HA 0.01 0.13 0.60 -0.75 4.39 4.36 1xwtA1 THR 16 HB -0.09 -0.04 0.10 -0.04 4.32 4.25 1xwtA1 THR 16 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 1xwtA1 TYR 17 H 0.19 0.25 0.15 -0.55 8.29 8.32 1xwtA1 TYR 17 HA 0.05 0.06 0.80 -0.75 4.56 4.71 1xwtA1 TYR 17 HB2 0.01 0.02 0.12 -0.04 3.06 3.17 1xwtA1 TYR 17 HB3 0.09 0.07 0.01 -0.04 2.98 3.11 1xwtA1 TYR 17 HD2 -0.11 0.07 -0.07 -0.04 7.15 7.00 1xwtA1 TYR 17 HE2 -0.21 0.05 -0.03 -0.04 6.85 6.62 1xwtA1 ARG 18 H 0.63 0.14 0.17 -0.55 8.46 8.84 1xwtA1 ARG 18 HA 0.02 0.09 0.58 -0.75 4.34 4.27 1xwtA1 ARG 18 HB2 -0.40 0.01 0.10 -0.04 1.90 1.57 1xwtA1 ARG 18 HB3 -0.15 -0.03 -0.05 -0.04 1.80 1.53 1xwtA1 ARG 18 HG2 -0.09 0.01 0.03 -0.04 1.67 1.59 1xwtA1 ARG 18 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 1xwtA1 ARG 18 HD2 -0.13 -0.00 0.08 -0.04 3.22 3.12 1xwtA1 ARG 18 HD3 -0.27 0.02 0.09 -0.04 3.22 3.02 1xwtA1 ASN 19 H -0.03 0.21 0.03 -0.55 8.53 8.20 1xwtA1 ASN 19 HA 0.02 0.11 0.49 -0.75 4.76 4.63 1xwtA1 ASN 19 HB2 0.03 0.16 -0.10 -0.04 2.88 2.93 1xwtA1 ASN 19 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.87 1xwtA1 ASN 19 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.94 1xwtA1 ASN 19 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 1xwtA1 LEU 20 H -0.06 0.26 -0.10 -0.55 8.37 7.93 1xwtA1 LEU 20 HA -0.16 0.04 0.34 -0.75 4.35 3.82 1xwtA1 LEU 20 HB2 -0.10 0.03 0.07 -0.04 1.64 1.61 1xwtA1 LEU 20 HB3 -0.05 0.06 0.18 -0.04 1.64 1.79 1xwtA1 LEU 20 HG -0.58 -0.00 -0.20 -0.04 1.64 0.81 1xwtA1 LEU 20 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1xwtA1 LEU 20 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.87 1xwtA1 ALA 21 H -0.12 0.65 0.04 -0.55 8.40 8.42 1xwtA1 ALA 21 HA -0.76 0.07 0.34 -0.75 4.34 3.23 1xwtA1 ALA 21 HB3 -0.34 0.00 0.02 -0.04 1.41 1.04 1xwtA1 GLN 22 H -0.14 0.12 -0.39 -0.55 8.47 7.51 1xwtA1 GLN 22 HA -0.12 0.12 0.42 -0.75 4.36 4.03 1xwtA1 GLN 22 HB2 -0.05 -0.09 0.06 -0.04 2.15 2.04 1xwtA1 GLN 22 HB3 -0.07 0.13 0.13 -0.04 2.02 2.17 1xwtA1 GLN 22 HG2 -0.05 0.06 -0.15 -0.04 2.40 2.22 1xwtA1 GLN 22 HG3 -0.04 -0.00 0.03 -0.04 2.39 2.34 1xwtA1 GLN 22 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1xwtA1 GLN 22 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1xwtA1 GLU 23 H -0.15 0.45 -0.02 -0.55 8.60 8.34 1xwtA1 GLU 23 HA -0.09 0.13 0.43 -0.75 4.29 4.00 1xwtA1 GLU 23 HB2 -0.13 0.08 0.11 -0.04 2.09 2.11 1xwtA1 GLU 23 HB3 -0.07 -0.00 -0.14 -0.04 1.99 1.73 1xwtA1 GLU 23 HG2 -0.11 0.08 0.07 -0.04 2.34 2.34 1xwtA1 GLU 23 HG3 -0.11 0.05 0.04 -0.04 2.34 2.28 1xwtA1 MET 24 H -0.32 0.34 -0.50 -0.55 8.47 7.44 1xwtA1 MET 24 HA -0.15 0.02 0.41 -0.75 4.52 4.05 1xwtA1 MET 24 HB2 -0.69 0.07 0.06 -0.04 2.15 1.55 1xwtA1 MET 24 HB3 -0.29 0.00 0.09 -0.04 2.03 1.79 1xwtA1 MET 24 HG2 -0.53 0.00 -0.06 -0.04 2.63 1.99 1xwtA1 MET 24 HG3 -1.33 0.00 -0.09 -0.04 2.56 1.10 1xwtA1 MET 24 HE3 -0.35 0.02 -0.22 -0.04 2.10 1.52 1xwtA1 GLY 25 H -0.15 0.47 -0.51 -0.55 8.43 7.69 1xwtA1 GLY 25 HA2 -0.07 0.05 0.27 -0.51 4.01 3.74 1xwtA1 GLY 25 HA3 -0.06 0.01 0.30 -0.51 4.01 3.75 1xwtA1 LYS 26 H -0.22 0.44 -0.06 -0.55 8.42 8.02 1xwtA1 LYS 26 HA -0.04 0.09 0.50 -0.75 4.32 4.11 1xwtA1 LYS 26 HB2 -0.47 -0.09 -0.10 -0.04 1.87 1.16 1xwtA1 LYS 26 HB3 -0.23 0.01 0.01 -0.04 1.79 1.53 1xwtA1 LYS 26 HG2 -0.50 0.10 -0.08 -0.04 1.46 0.94 1xwtA1 LYS 26 HG3 -1.68 -0.05 -0.04 -0.04 1.46 -0.35 1xwtA1 LYS 26 HD2 -0.09 -0.03 -0.05 -0.04 1.69 1.48 1xwtA1 LYS 26 HD3 -0.12 0.06 -0.33 -0.04 1.68 1.25 1xwtA1 LYS 26 HE2 -0.00 0.04 -0.08 -0.04 2.99 2.90 1xwtA1 LYS 26 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1xwtA1 THR 27 H 0.15 0.19 0.15 -0.55 8.28 8.23 1xwtA1 THR 27 HA 0.06 0.15 0.83 -0.75 4.39 4.68 1xwtA1 THR 27 HB 0.07 -0.11 0.12 -0.04 4.32 4.35 1xwtA1 THR 27 HG23 0.04 0.05 -0.13 -0.04 1.22 1.14 1xwtA1 ASN 28 H 0.09 0.16 0.14 -0.55 8.53 8.38 1xwtA1 ASN 28 HA 0.10 -0.03 0.34 -0.75 4.76 4.42 1xwtA1 ASN 28 HB2 0.13 0.00 -0.12 -0.04 2.88 2.85 1xwtA1 ASN 28 HB3 0.09 0.00 0.18 -0.04 2.79 3.02 1xwtA1 ASN 28 HD21 0.05 0.05 0.03 -0.04 7.03 7.13 1xwtA1 ASN 28 HD22 0.06 -0.07 0.09 -0.04 7.74 7.78 1xwtA1 ILE 29 H 0.15 0.10 -0.24 -0.55 8.25 7.71 1xwtA1 ILE 29 HA 0.50 0.19 0.21 -0.75 4.18 4.33 1xwtA1 ILE 29 HB 0.12 -0.05 0.04 -0.04 1.89 1.96 1xwtA1 ILE 29 HG12 0.00 0.04 -0.22 -0.04 1.49 1.27 1xwtA1 ILE 29 HG13 0.12 -0.06 -0.47 -0.04 1.21 0.76 1xwtA1 ILE 29 HG23 0.22 0.02 -0.15 -0.04 0.93 0.98 1xwtA1 ILE 29 HD13 -0.04 0.03 -0.23 -0.04 0.88 0.61 1xwtA1 GLN 30 H 0.11 0.09 -0.03 -0.55 8.47 8.10 1xwtA1 GLN 30 HA 0.11 0.14 0.42 -0.75 4.36 4.28 1xwtA1 GLN 30 HB2 0.06 -0.04 0.06 -0.04 2.15 2.19 1xwtA1 GLN 30 HB3 0.06 0.07 0.04 -0.04 2.02 2.14 1xwtA1 GLN 30 HG2 0.07 -0.08 0.06 -0.04 2.40 2.41 1xwtA1 GLN 30 HG3 0.05 0.07 0.03 -0.04 2.39 2.49 1xwtA1 GLN 30 HE21 0.08 0.35 0.05 -0.04 6.97 7.41 1xwtA1 GLN 30 HE22 0.07 -0.10 0.00 -0.04 7.69 7.62 1xwtA1 GLN 31 H 0.09 0.02 -0.35 -0.55 8.47 7.68 1xwtA1 GLN 31 HA 0.06 0.05 0.41 -0.75 4.36 4.13 1xwtA1 GLN 31 HB2 0.06 -0.06 0.06 -0.04 2.15 2.17 1xwtA1 GLN 31 HB3 0.07 0.17 0.06 -0.04 2.02 2.27 1xwtA1 LYS 32 H 0.11 0.45 -0.23 -0.55 8.42 8.20 1xwtA1 LYS 32 HA 0.00 0.00 0.43 -0.75 4.32 4.00 1xwtA1 LYS 32 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 1xwtA1 LYS 32 HB3 0.08 0.12 0.15 -0.04 1.79 2.09 1xwtA1 LYS 32 HG2 -0.29 -0.02 -0.15 -0.04 1.46 0.96 1xwtA1 LYS 32 HG3 -0.19 -0.08 0.05 -0.04 1.46 1.20 1xwtA1 LYS 32 HD2 -0.48 -0.01 0.01 -0.04 1.69 1.16 1xwtA1 LYS 32 HD3 -1.31 -0.00 -0.01 -0.04 1.68 0.32 1xwtA1 LYS 32 HE2 -1.11 -0.05 -0.04 -0.04 2.99 1.74 1xwtA1 LYS 32 HE3 -0.51 -0.05 -0.01 -0.04 2.99 2.37 1xwtA1 VAL 33 H 0.13 0.50 -0.07 -0.55 8.24 8.25 1xwtA1 VAL 33 HA 0.12 0.02 0.44 -0.75 4.13 3.96 1xwtA1 VAL 33 HB 0.11 0.08 0.15 -0.04 2.12 2.42 1xwtA1 VAL 33 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.85 1xwtA1 VAL 33 HG23 0.20 0.07 -0.01 -0.04 0.95 1.17 1xwtA1 ASN 34 H 0.08 0.59 -0.16 -0.55 8.53 8.49 1xwtA1 ASN 34 HA 0.09 0.02 0.36 -0.75 4.76 4.47 1xwtA1 ASN 34 HB2 0.05 0.08 0.16 -0.04 2.88 3.13 1xwtA1 ASN 34 HB3 0.05 -0.06 0.02 -0.04 2.79 2.76 1xwtA1 ASN 34 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 1xwtA1 ASN 34 HD22 0.03 -0.06 -0.06 -0.04 7.74 7.62 1xwtA1 SER 35 H 0.07 0.64 -0.07 -0.55 8.46 8.55 1xwtA1 SER 35 HA 0.07 -0.02 0.44 -0.75 4.49 4.23 1xwtA1 SER 35 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 1xwtA1 SER 35 HB3 0.04 0.00 0.10 -0.04 3.93 4.03 1xwtA1 THR 36 H 0.11 0.54 -0.30 -0.55 8.28 8.08 1xwtA1 THR 36 HA 0.13 -0.02 0.44 -0.75 4.39 4.19 1xwtA1 THR 36 HB 0.17 0.19 0.19 -0.04 4.32 4.84 1xwtA1 THR 36 HG23 0.28 -0.03 -0.11 -0.04 1.22 1.33 1xwtA1 PHE 37 H 0.28 0.54 -0.08 -0.55 8.34 8.53 1xwtA1 PHE 37 HA 0.22 -0.01 0.41 -0.75 4.62 4.50 1xwtA1 PHE 37 HB2 0.04 0.05 0.08 -0.04 3.15 3.29 1xwtA1 PHE 37 HB3 0.01 0.11 0.12 -0.04 3.06 3.25 1xwtA1 PHE 37 HD2 -0.07 0.04 -0.22 -0.04 7.28 6.98 1xwtA1 PHE 37 HE2 -0.53 -0.03 -0.15 -0.04 7.38 6.63 1xwtA1 PHE 37 HZ -1.07 -0.08 -0.04 -0.04 7.32 6.08 1xwtA1 ASP 38 H 0.22 0.64 -0.12 -0.55 8.40 8.59 1xwtA1 ASP 38 HA 0.17 -0.01 0.19 -0.75 4.63 4.23 1xwtA1 ASP 38 HB2 0.09 0.06 0.13 -0.04 2.71 2.95 1xwtA1 ASP 38 HB3 0.07 -0.07 -0.02 -0.04 2.70 2.64 1xwtA1 ASN 39 H 0.07 0.66 -0.20 -0.55 8.53 8.52 1xwtA1 ASN 39 HA 0.02 -0.01 0.53 -0.75 4.76 4.56 1xwtA1 ASN 39 HB2 0.03 0.15 0.10 -0.04 2.88 3.13 1xwtA1 ASN 39 HB3 0.01 -0.15 0.00 -0.04 2.79 2.61 1xwtA1 ASN 39 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.91 1xwtA1 ASN 39 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.65 1xwtA1 MET 40 H 0.04 0.60 -0.10 -0.55 8.47 8.47 1xwtA1 MET 40 HA -0.05 0.09 0.39 -0.75 4.52 4.20 1xwtA1 MET 40 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 1xwtA1 MET 40 HB3 0.05 0.10 0.15 -0.04 2.03 2.29 1xwtA1 MET 40 HG2 -0.57 -0.08 -0.15 -0.04 2.63 1.79 1xwtA1 MET 40 HG3 -0.11 -0.01 0.06 -0.04 2.56 2.47 1xwtA1 MET 40 HE3 0.02 -0.03 -0.06 -0.04 2.10 2.00 1xwtA1 PHE 41 H 0.01 0.60 -0.23 -0.55 8.34 8.16 1xwtA1 PHE 41 HA -0.12 0.03 0.73 -0.75 4.62 4.51 1xwtA1 PHE 41 HB2 -0.66 0.16 0.03 -0.04 3.15 2.64 1xwtA1 PHE 41 HB3 -0.57 -0.09 0.14 -0.04 3.06 2.50 1xwtA1 PHE 41 HD2 -1.31 0.08 -0.01 -0.04 7.28 5.99 1xwtA1 PHE 41 HE2 -0.19 -0.01 -0.10 -0.04 7.38 7.04 1xwtA1 PHE 41 HZ 0.07 0.00 -0.01 -0.04 7.32 7.34 1xwtA1 GLY 42 H 0.01 0.22 -0.39 -0.55 8.43 7.72 1xwtA1 GLY 42 HA2 -0.06 0.13 0.88 -0.51 4.01 4.45 1xwtA1 GLY 42 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 1xwtA1 TYR 43 H -0.00 0.17 0.09 -0.55 8.29 8.00 1xwtA1 TYR 43 HA -0.11 0.12 0.53 -0.75 4.56 4.34 1xwtA1 TYR 43 HB2 -0.00 0.00 0.22 -0.04 3.06 3.24 1xwtA1 TYR 43 HB3 -0.03 0.01 0.16 -0.04 2.98 3.08 1xwtA1 TYR 43 HD2 -0.03 0.03 -0.16 -0.04 7.15 6.95 1xwtA1 TYR 43 HE2 0.04 0.03 -0.07 -0.04 6.85 6.82 1xwtA1 ASN 44 H 0.03 0.38 0.11 -0.55 8.53 8.51 1xwtA1 ASN 44 HA 0.04 0.27 0.87 -0.75 4.76 5.19 1xwtA1 ASN 44 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 1xwtA1 ASN 44 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 1xwtA1 ASN 44 HD21 0.01 0.49 0.23 -0.04 7.03 7.71 1xwtA1 ASN 44 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.64 1xwtA1 ASN 45 H -0.00 0.11 0.09 -0.55 8.53 8.18 1xwtA1 ASN 45 HA 0.09 0.07 0.26 -0.75 4.76 4.42 1xwtA1 ASN 45 HB2 0.05 0.00 -0.10 -0.04 2.88 2.79 1xwtA1 ASN 45 HB3 0.04 0.00 0.10 -0.04 2.79 2.89 1xwtA1 ASN 45 HD21 0.04 -0.02 0.03 -0.04 7.03 7.03 1xwtA1 ASN 45 HD22 0.04 0.01 0.07 -0.04 7.74 7.81 1xwtA1 THR 46 H 0.02 -0.17 -0.36 -0.55 8.28 7.22 1xwtA1 THR 46 HA 0.02 0.14 0.79 -0.75 4.39 4.58 1xwtA1 THR 46 HB 0.01 -0.15 0.11 -0.04 4.32 4.25 1xwtA1 THR 46 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1xwtA1 GLN 47 H 0.00 0.11 0.11 -0.55 8.47 8.15 1xwtA1 GLN 47 HA 0.00 0.33 0.87 -0.75 4.36 4.81 1xwtA1 GLN 47 HB2 -0.00 0.02 -0.16 -0.04 2.15 1.97 1xwtA1 GLN 47 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 1xwtA1 GLN 47 HG2 -0.04 -0.03 -0.08 -0.04 2.40 2.21 1xwtA1 GLN 47 HG3 -0.04 0.19 -0.17 -0.04 2.39 2.33 1xwtA1 GLN 47 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1xwtA1 GLN 47 HE22 -0.04 0.08 -0.08 -0.04 7.69 7.60 1xwtA1 GLN 48 H 0.01 -0.30 -0.07 -0.55 8.47 7.56 1xwtA1 GLN 48 HA -0.06 0.22 0.48 -0.75 4.36 4.25 1xwtA1 GLN 48 HB2 -0.05 -0.08 0.29 -0.04 2.15 2.27 1xwtA1 GLN 48 HB3 -0.04 -0.15 0.10 -0.04 2.02 1.89 1xwtA1 GLN 48 HG2 -0.69 -0.05 -0.38 -0.04 2.40 1.24 1xwtA1 GLN 48 HG3 -0.23 0.17 0.06 -0.04 2.39 2.36 1xwtA1 GLN 48 HE21 -0.65 -0.10 0.00 -0.04 6.97 6.18 1xwtA1 GLN 48 HE22 -0.81 0.59 0.03 -0.04 7.69 7.47 1xwtA1 LEU 49 H -0.11 0.56 0.44 -0.55 8.37 8.71 1xwtA1 LEU 49 HA 0.23 0.15 0.85 -0.75 4.35 4.83 1xwtA1 LEU 49 HB2 -0.07 0.04 0.10 -0.04 1.64 1.66 1xwtA1 LEU 49 HB3 0.11 -0.16 0.12 -0.04 1.64 1.68 1xwtA1 LEU 49 HG 0.07 0.26 -0.22 -0.04 1.64 1.70 1xwtA1 LEU 49 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 1xwtA1 LEU 49 HD23 0.21 -0.00 -0.02 -0.04 0.89 1.04 1xwtA1 TYR 50 H -0.14 0.32 0.26 -0.55 8.29 8.18 1xwtA1 TYR 50 HA -0.12 0.18 0.70 -0.75 4.56 4.56 1xwtA1 TYR 50 HB2 -0.78 -0.04 -0.00 -0.04 3.06 2.19 1xwtA1 TYR 50 HB3 -0.34 0.06 0.26 -0.04 2.98 2.92 1xwtA1 TYR 50 HD2 0.15 0.02 -0.14 -0.04 7.15 7.15 1xwtA1 TYR 50 HE2 0.11 0.02 -0.07 -0.04 6.85 6.87 1xwtA1 TYR 51 H -0.29 0.64 0.34 -0.55 8.29 8.43 1xwtA1 TYR 51 HA -0.32 0.19 0.89 -0.75 4.56 4.57 1xwtA1 TYR 51 HB2 -0.97 -0.03 -0.02 -0.04 3.06 1.99 1xwtA1 TYR 51 HB3 -0.47 0.12 -0.08 -0.04 2.98 2.50 1xwtA1 TYR 51 HD2 -0.22 0.08 -0.25 -0.04 7.15 6.71 1xwtA1 TYR 51 HE2 -0.07 0.05 -0.18 -0.04 6.85 6.61 1xwtA1 PRO 52 HA -0.77 0.14 0.69 -0.51 4.44 3.98 1xwtA1 PRO 52 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.13 1xwtA1 PRO 52 HB3 -0.30 0.01 0.03 -0.04 2.02 1.72 1xwtA1 PRO 52 HG2 -0.19 0.02 0.03 -0.04 2.03 1.86 1xwtA1 PRO 52 HG3 -0.34 0.04 0.03 -0.04 2.03 1.71 1xwtA1 PRO 52 HD2 -0.30 0.09 0.20 -0.04 3.68 3.63 1xwtA1 PRO 52 HD3 -0.53 0.16 0.13 -0.04 3.65 3.38 1xwtA1 TYR 53 H 0.08 0.76 0.41 -0.55 8.29 8.99 1xwtA1 TYR 53 HA 0.09 0.15 0.83 -0.75 4.56 4.87 1xwtA1 TYR 53 HB2 0.40 0.01 -0.10 -0.04 3.06 3.33 1xwtA1 TYR 53 HB3 0.25 -0.05 0.05 -0.04 2.98 3.19 1xwtA1 TYR 53 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.09 1xwtA1 TYR 53 HE2 -0.29 0.12 0.01 -0.04 6.85 6.65 1xwtA1 THR 54 H -0.31 0.26 0.12 -0.55 8.28 7.80 1xwtA1 THR 54 HA -0.28 0.24 0.88 -0.75 4.39 4.48 1xwtA1 THR 54 HB -0.09 -0.03 -0.37 -0.04 4.32 3.78 1xwtA1 THR 54 HG23 0.02 -0.00 -0.32 -0.04 1.22 0.88 1xwtA1 GLU 55 H -0.17 0.72 0.15 -0.55 8.60 8.75 1xwtA1 GLU 55 HA -0.17 0.15 0.81 -0.75 4.29 4.32 1xwtA1 GLU 55 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1xwtA1 GLU 55 HB3 0.21 0.01 0.00 -0.04 1.99 2.16 1xwtA1 GLU 55 HG2 0.06 0.05 -0.02 -0.04 2.34 2.38 1xwtA1 GLU 55 HG3 -0.44 -0.04 -0.37 -0.04 2.34 1.44 1xwtA1 ASN 56 H -0.05 0.22 0.06 -0.55 8.53 8.22 1xwtA1 ASN 56 HA 0.01 0.06 0.32 -0.75 4.76 4.38 1xwtA1 ASN 56 HB2 0.06 0.12 -0.04 -0.04 2.88 2.98 1xwtA1 ASN 56 HB3 0.04 0.02 0.20 -0.04 2.79 3.01 1xwtA1 ASN 56 HD21 0.18 0.02 -0.05 -0.04 7.03 7.13 1xwtA1 ASN 56 HD22 0.11 0.05 -0.15 -0.04 7.74 7.70 1xwtA1 GLY 57 H -0.06 0.05 -0.38 -0.55 8.43 7.49 1xwtA1 GLY 57 HA2 -0.03 -0.01 0.17 -0.51 4.01 3.64 1xwtA1 GLY 57 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 1xwtA1 VAL 58 H -0.02 0.48 -0.52 -0.55 8.24 7.63 1xwtA1 VAL 58 HA 0.04 0.10 0.72 -0.75 4.13 4.24 1xwtA1 VAL 58 HB 0.00 0.08 0.13 -0.04 2.12 2.29 1xwtA1 VAL 58 HG13 0.04 0.03 -0.08 -0.04 0.97 0.92 1xwtA1 VAL 58 HG23 0.02 0.03 -0.05 -0.04 0.95 0.90 1xwtA1 TYR 59 H 0.16 0.15 0.13 -0.55 8.29 8.19 1xwtA1 TYR 59 HA -0.01 0.02 0.49 -0.75 4.56 4.31 1xwtA1 TYR 59 HB2 0.04 -0.00 0.06 -0.04 3.06 3.12 1xwtA1 TYR 59 HB3 0.06 -0.00 0.10 -0.04 2.98 3.09 1xwtA1 TYR 59 HD2 0.07 -0.02 -0.14 -0.04 7.15 7.02 1xwtA1 TYR 59 HE2 0.11 -0.00 -0.16 -0.04 6.85 6.76 1xwtA1 LYS 60 H -0.59 0.48 0.40 -0.55 8.42 8.16 1xwtA1 LYS 60 HA -0.17 0.18 0.97 -0.75 4.32 4.55 1xwtA1 LYS 60 HB2 0.06 0.03 0.09 -0.04 1.87 2.01 1xwtA1 LYS 60 HB3 0.20 -0.03 -0.04 -0.04 1.79 1.88 1xwtA1 LYS 60 HG2 -0.13 0.08 -0.19 -0.04 1.46 1.17 1xwtA1 LYS 60 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.24 1xwtA1 LYS 60 HD2 0.10 -0.03 -0.04 -0.04 1.69 1.68 1xwtA1 LYS 60 HD3 0.00 0.11 -0.04 -0.04 1.68 1.71 1xwtA1 LYS 60 HE2 -0.00 0.04 -0.11 -0.04 2.99 2.88 1xwtA1 LYS 60 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.89 1xwtA1 ALA 61 H -0.21 0.39 0.36 -0.55 8.40 8.40 1xwtA1 ALA 61 HA 0.25 0.09 0.61 -0.75 4.34 4.54 1xwtA1 ALA 61 HB3 0.42 0.07 -0.05 -0.04 1.41 1.81 1xwtA1 HIS 62 H 0.48 0.55 0.15 -0.55 8.41 9.04 1xwtA1 HIS 62 HA 0.07 0.21 1.00 -0.75 4.63 5.16 1xwtA1 HIS 62 HB2 0.21 -0.10 -0.20 -0.04 3.26 3.13 1xwtA1 HIS 62 HB3 -0.25 0.03 -0.17 -0.04 3.20 2.76 1xwtA1 HIS 62 HD2 -2.10 0.02 -0.39 -0.04 6.97 4.46 1xwtA1 HIS 62 HE1 0.05 -0.00 -0.13 -0.04 7.75 7.62 1xwtA1 TYR 63 H -0.38 0.66 0.28 -0.55 8.29 8.29 1xwtA1 TYR 63 HA -0.20 0.10 0.69 -0.75 4.56 4.40 1xwtA1 TYR 63 HB2 -0.55 0.00 -0.01 -0.04 3.06 2.47 1xwtA1 TYR 63 HB3 -1.83 0.03 -0.17 -0.04 2.98 0.97 1xwtA1 TYR 63 HD2 -0.25 0.02 -0.46 -0.04 7.15 6.42 1xwtA1 TYR 63 HE2 -0.09 0.01 -0.22 -0.04 6.85 6.50 1xwtA1 ILE 64 H 0.12 0.10 0.10 -0.55 8.25 8.03 1xwtA1 ILE 64 HA 0.10 0.42 0.86 -0.75 4.18 4.81 1xwtA1 ILE 64 HB 0.21 -0.15 -0.10 -0.04 1.89 1.80 1xwtA1 ILE 64 HG12 0.21 -0.07 -0.06 -0.04 1.49 1.53 1xwtA1 ILE 64 HG13 0.21 0.16 -0.05 -0.04 1.21 1.49 1xwtA1 ILE 64 HG23 0.31 0.00 -0.15 -0.04 0.93 1.04 1xwtA1 ILE 64 HD13 0.00 0.03 -0.15 -0.04 0.88 0.71 1xwtA1 LYS 65 H 0.15 0.69 0.26 -0.55 8.42 8.96 1xwtA1 LYS 65 HA 0.16 0.11 0.60 -0.75 4.32 4.43 1xwtA1 LYS 65 HB2 -0.21 0.04 -0.03 -0.04 1.87 1.63 1xwtA1 LYS 65 HB3 -0.05 0.02 0.12 -0.04 1.79 1.84 1xwtA1 LYS 65 HG2 -0.11 -0.09 -0.37 -0.04 1.46 0.84 1xwtA1 LYS 65 HG3 -0.02 0.04 -0.13 -0.04 1.46 1.32 1xwtA1 LYS 65 HD2 -0.55 0.02 -0.08 -0.04 1.69 1.03 1xwtA1 LYS 65 HD3 -0.27 -0.05 -0.09 -0.04 1.68 1.23 1xwtA1 LYS 65 HE2 -0.23 0.01 -0.11 -0.04 2.99 2.62 1xwtA1 LYS 65 HE3 -1.45 0.03 -0.11 -0.04 2.99 1.42 1xwtA1 ALA 66 H -0.15 0.59 0.34 -0.55 8.40 8.62 1xwtA1 ALA 66 HA -0.55 0.02 0.70 -0.75 4.34 3.76 1xwtA1 ALA 66 HB3 -0.74 -0.02 0.03 -0.04 1.41 0.64 1xwtA1 ILE 67 H 0.03 0.34 0.04 -0.55 8.25 8.11 1xwtA1 ILE 67 HA -0.08 -0.03 0.41 -0.75 4.18 3.73 1xwtA1 ILE 67 HB 0.04 -0.10 0.11 -0.04 1.89 1.91 1xwtA1 ILE 67 HG12 -0.08 -0.02 -0.02 -0.04 1.49 1.33 1xwtA1 ILE 67 HG13 -0.02 0.04 -0.04 -0.04 1.21 1.15 1xwtA1 ILE 67 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.76 1xwtA1 ILE 67 HD13 0.06 0.01 -0.03 -0.04 0.88 0.89 1xwtA1 ASN 68 H -0.08 0.11 0.02 -0.55 8.53 8.03 1xwtA1 ASN 68 HA -0.06 0.17 0.76 -0.75 4.76 4.87 1xwtA1 ASN 68 HB2 -0.08 0.16 -0.34 -0.04 2.88 2.57 1xwtA1 ASN 68 HB3 -0.08 0.20 -0.26 -0.04 2.79 2.62 1xwtA1 ASN 68 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1xwtA1 ASN 68 HD22 -0.06 0.09 -0.06 -0.04 7.74 7.67 1xwtA1 PRO 69 HA -0.06 0.12 0.45 -0.51 4.44 4.43 1xwtA1 PRO 69 HB2 -0.06 0.08 0.02 -0.04 2.28 2.27 1xwtA1 PRO 69 HB3 -0.12 0.01 0.11 -0.04 2.02 1.98 1xwtA1 PRO 69 HG2 -0.09 0.04 0.05 -0.04 2.03 1.98 1xwtA1 PRO 69 HG3 -0.43 0.01 0.04 -0.04 2.03 1.62 1xwtA1 PRO 69 HD2 -0.13 0.10 0.21 -0.04 3.68 3.82 1xwtA1 PRO 69 HD3 -0.24 0.29 0.10 -0.04 3.65 3.76 1xwtA1 ASP 70 H -0.01 0.05 -0.18 -0.55 8.40 7.72 1xwtA1 ASP 70 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1xwtA1 ASP 70 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 1xwtA1 ASP 70 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 1xwtA1 GLU 71 H -0.02 0.01 -0.15 -0.55 8.60 7.89 1xwtA1 GLU 71 HA -0.01 0.23 0.85 -0.75 4.29 4.61 1xwtA1 GLU 71 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 1xwtA1 GLU 71 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 1xwtA1 GLY 72 H -0.04 0.12 -0.13 -0.55 8.43 7.84 1xwtA1 GLY 72 HA2 -0.05 -0.05 0.40 -0.51 4.01 3.80 1xwtA1 GLY 72 HA3 -0.05 0.17 0.70 -0.51 4.01 4.32 1xwtA1 ASP 73 H -0.08 0.05 0.15 -0.55 8.40 7.98 1xwtA1 ASP 73 HA -0.11 0.07 0.45 -0.75 4.63 4.28 1xwtA1 ASP 73 HB2 -0.10 0.00 0.08 -0.04 2.71 2.65 1xwtA1 ASP 73 HB3 -0.12 0.05 -0.09 -0.04 2.70 2.51 1xwtA1 ASP 74 H -0.17 0.47 0.28 -0.55 8.40 8.43 1xwtA1 ASP 74 HA -0.22 0.15 0.77 -0.75 4.63 4.57 1xwtA1 ASP 74 HB2 -0.31 0.08 0.28 -0.04 2.71 2.73 1xwtA1 ASP 74 HB3 -0.22 0.12 -0.07 -0.04 2.70 2.49 1xwtA1 ILE 75 H -0.27 0.55 0.35 -0.55 8.25 8.33 1xwtA1 ILE 75 HA -0.13 0.10 0.99 -0.75 4.18 4.38 1xwtA1 ILE 75 HB -0.20 -0.05 0.02 -0.04 1.89 1.62 1xwtA1 ILE 75 HG12 -0.37 0.06 -0.25 -0.04 1.49 0.90 1xwtA1 ILE 75 HG13 -0.33 -0.07 -0.58 -0.04 1.21 0.18 1xwtA1 ILE 75 HG23 -0.10 0.04 -0.11 -0.04 0.93 0.72 1xwtA1 ILE 75 HD13 -0.83 -0.00 -0.26 -0.04 0.88 -0.25 1xwtA1 ARG 76 H -0.04 0.20 0.24 -0.55 8.46 8.30 1xwtA1 ARG 76 HA -0.02 0.64 1.11 -0.75 4.34 5.32 1xwtA1 ARG 76 HB2 0.03 -0.14 0.12 -0.04 1.90 1.87 1xwtA1 ARG 76 HB3 0.15 -0.10 0.16 -0.04 1.80 1.97 1xwtA1 ARG 76 HG2 -0.10 0.22 0.02 -0.04 1.67 1.77 1xwtA1 ARG 76 HG3 -0.21 -0.09 -0.29 -0.04 1.67 1.03 1xwtA1 ARG 76 HD2 -0.19 -0.06 -0.02 -0.04 3.22 2.91 1xwtA1 ARG 76 HD3 0.28 -0.02 0.01 -0.04 3.22 3.45 1xwtA1 THR 77 H 0.14 0.40 0.29 -0.55 8.28 8.56 1xwtA1 THR 77 HA 0.15 0.12 0.49 -0.75 4.39 4.40 1xwtA1 THR 77 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 1xwtA1 THR 77 HG23 0.36 0.08 -0.16 -0.04 1.22 1.46 1xwtA1 GLU 78 H -0.14 0.14 -0.03 -0.55 8.60 8.03 1xwtA1 GLU 78 HA -0.88 0.09 0.44 -0.75 4.29 3.19 1xwtA1 GLU 78 HB2 -0.38 -0.02 0.12 -0.04 2.09 1.76 1xwtA1 GLU 78 HB3 -1.98 0.07 -0.03 -0.04 1.99 0.01 1xwtA1 GLU 78 HG2 -0.42 0.04 -0.05 -0.04 2.34 1.87 1xwtA1 GLU 78 HG3 -0.25 -0.05 0.06 -0.04 2.34 2.06 1xwtA1 GLY 79 H -0.06 0.09 -0.17 -0.55 8.43 7.74 1xwtA1 GLY 79 HA2 0.22 0.06 0.30 -0.51 4.01 4.08 1xwtA1 GLY 79 HA3 0.39 0.08 0.25 -0.51 4.01 4.22 1xwtA1 GLN 80 H 0.04 0.42 -0.20 -0.55 8.47 8.18 1xwtA1 GLN 80 HA 0.21 -0.01 0.49 -0.75 4.36 4.30 1xwtA1 GLN 80 HB2 0.21 0.12 0.15 -0.04 2.15 2.59 1xwtA1 GLN 80 HB3 0.28 0.05 0.12 -0.04 2.02 2.44 1xwtA1 GLN 80 HG2 0.49 0.01 -0.02 -0.04 2.40 2.84 1xwtA1 GLN 80 HG3 0.43 -0.04 -0.07 -0.04 2.39 2.67 1xwtA1 GLN 80 HE21 0.09 0.30 0.34 -0.04 6.97 7.66 1xwtA1 GLN 80 HE22 0.37 0.32 0.21 -0.04 7.69 8.55 1xwtA1 SER 81 H -0.31 0.60 -0.08 -0.55 8.46 8.12 1xwtA1 SER 81 HA 0.02 0.03 0.39 -0.75 4.49 4.17 1xwtA1 SER 81 HB2 -0.37 -0.10 -0.06 -0.04 3.95 3.39 1xwtA1 SER 81 HB3 -1.53 0.03 0.14 -0.04 3.93 2.53 1xwtA1 TRP 82 H -0.18 0.61 -0.06 -0.55 7.97 7.79 1xwtA1 TRP 82 HA -0.02 0.04 0.55 -0.75 4.62 4.43 1xwtA1 TRP 82 HB2 0.03 0.06 0.10 -0.04 3.23 3.37 1xwtA1 TRP 82 HB3 0.03 -0.00 -0.01 -0.04 3.23 3.21 1xwtA1 TRP 82 HD1 -1.21 -0.01 -0.06 -0.04 7.22 5.90 1xwtA1 TRP 82 HE1 -0.74 0.02 -0.06 -0.04 10.20 9.38 1xwtA1 TRP 82 HE3 -0.00 0.02 -0.14 -0.04 7.59 7.43 1xwtA1 TRP 82 HZ2 0.11 0.03 -0.06 -0.04 7.44 7.47 1xwtA1 TRP 82 HZ3 0.20 -0.02 -0.09 -0.04 7.13 7.18 1xwtA1 TRP 82 HH2 0.29 -0.01 -0.06 -0.04 7.19 7.36 1xwtA1 GLY 83 H 0.30 0.55 -0.19 -0.55 8.43 8.55 1xwtA1 GLY 83 HA2 0.46 0.01 0.41 -0.51 4.01 4.39 1xwtA1 GLY 83 HA3 0.37 0.08 0.27 -0.51 4.01 4.22 1xwtA1 MET 84 H 0.24 0.50 -0.15 -0.55 8.47 8.51 1xwtA1 MET 84 HA 0.12 -0.00 0.46 -0.75 4.52 4.34 1xwtA1 MET 84 HB2 0.11 0.12 0.14 -0.04 2.15 2.48 1xwtA1 MET 84 HB3 -0.38 -0.05 -0.01 -0.04 2.03 1.55 1xwtA1 MET 84 HG2 -0.47 0.01 0.07 -0.04 2.63 2.19 1xwtA1 MET 84 HG3 0.13 0.07 0.03 -0.04 2.56 2.75 1xwtA1 MET 84 HE3 -0.50 -0.00 -0.03 -0.04 2.10 1.52 1xwtA1 THR 85 H 0.30 0.47 -0.26 -0.55 8.28 8.24 1xwtA1 THR 85 HA 0.23 -0.00 0.43 -0.75 4.39 4.29 1xwtA1 THR 85 HB 0.46 0.12 0.19 -0.04 4.32 5.05 1xwtA1 THR 85 HG23 0.50 -0.02 -0.06 -0.04 1.22 1.60 1xwtA1 ALA 86 H 0.34 0.54 -0.15 -0.55 8.40 8.58 1xwtA1 ALA 86 HA 0.23 0.03 0.39 -0.75 4.34 4.23 1xwtA1 ALA 86 HB3 0.40 0.02 0.04 -0.04 1.41 1.82 1xwtA1 ALA 87 H 0.30 0.52 -0.20 -0.55 8.40 8.48 1xwtA1 ALA 87 HA -0.09 0.00 0.37 -0.75 4.34 3.86 1xwtA1 ALA 87 HB3 0.27 0.05 0.09 -0.04 1.41 1.79 1xwtA1 VAL 88 H 0.25 0.59 -0.12 -0.55 8.24 8.41 1xwtA1 VAL 88 HA -0.04 -0.06 0.40 -0.75 4.13 3.67 1xwtA1 VAL 88 HB -0.19 -0.02 0.09 -0.04 2.12 1.95 1xwtA1 VAL 88 HG13 -0.18 0.05 0.06 -0.04 0.97 0.86 1xwtA1 VAL 88 HG23 -1.23 -0.02 -0.14 -0.04 0.95 -0.48 1xwtA1 MET 89 H -0.05 0.44 -0.21 -0.55 8.47 8.11 1xwtA1 MET 89 HA -0.13 0.05 0.50 -0.75 4.52 4.18 1xwtA1 MET 89 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 1xwtA1 MET 89 HB3 -0.05 0.18 0.11 -0.04 2.03 2.23 1xwtA1 MET 89 HG2 -0.17 0.23 0.12 -0.04 2.63 2.78 1xwtA1 MET 89 HG3 -0.32 -0.12 0.03 -0.04 2.56 2.11 1xwtA1 MET 89 HE3 -0.51 -0.03 0.01 -0.04 2.10 1.52 1xwtA1 LEU 90 H -0.12 0.33 -0.29 -0.55 8.37 7.74 1xwtA1 LEU 90 HA -0.11 0.19 0.83 -0.75 4.35 4.51 1xwtA1 LEU 90 HB2 -0.53 0.01 0.06 -0.04 1.64 1.13 1xwtA1 LEU 90 HB3 -0.31 -0.07 0.12 -0.04 1.64 1.34 1xwtA1 LEU 90 HG -0.07 0.05 -0.13 -0.04 1.64 1.46 1xwtA1 LEU 90 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1xwtA1 LEU 90 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1xwtA1 ASN 91 H -0.06 0.37 -0.33 -0.55 8.53 7.96 1xwtA1 ASN 91 HA 0.31 0.02 0.26 -0.75 4.76 4.60 1xwtA1 ASN 91 HB2 -0.03 0.03 -0.38 -0.04 2.88 2.46 1xwtA1 ASN 91 HB3 -0.00 -0.01 0.26 -0.04 2.79 3.00 1xwtA1 ASN 91 HD21 0.08 0.00 0.03 -0.04 7.03 7.10 1xwtA1 ASN 91 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1xwtA1 LYS 92 H 0.06 0.64 -0.08 -0.55 8.42 8.50 1xwtA1 LYS 92 HA -0.15 0.14 0.65 -0.75 4.32 4.20 1xwtA1 LYS 92 HB2 -0.23 0.00 0.19 -0.04 1.87 1.78 1xwtA1 LYS 92 HB3 -0.17 0.00 0.06 -0.04 1.79 1.63 1xwtA1 LYS 92 HG2 -0.54 0.00 -0.35 -0.04 1.46 0.53 1xwtA1 LYS 92 HG3 -1.79 0.00 -0.06 -0.04 1.46 -0.44 1xwtA1 LYS 92 HD2 -0.22 0.00 -0.05 -0.04 1.69 1.38 1xwtA1 LYS 92 HD3 -0.22 0.00 -0.12 -0.04 1.68 1.30 1xwtA1 LYS 92 HE2 -0.34 0.19 -0.06 -0.04 2.99 2.75 1xwtA1 LYS 92 HE3 -0.62 -0.04 -0.06 -0.04 2.99 2.23 1xwtA1 GLN 93 H -0.31 0.32 0.08 -0.55 8.47 8.02 1xwtA1 GLN 93 HA -0.89 0.09 0.11 -0.75 4.36 2.92 1xwtA1 GLN 93 HB2 -1.49 0.13 0.01 -0.04 2.15 0.76 1xwtA1 GLN 93 HB3 -0.56 -0.00 0.08 -0.04 2.02 1.50 1xwtA1 GLN 93 HG2 -0.43 -0.07 -0.14 -0.04 2.40 1.72 1xwtA1 GLN 93 HG3 -1.74 0.00 0.00 -0.04 2.39 0.61 1xwtA1 GLN 93 HE21 -0.05 0.07 0.01 -0.04 6.97 6.96 1xwtA1 GLN 93 HE22 0.08 -0.07 -0.01 -0.04 7.69 7.64 1xwtA1 GLU 94 H -0.12 0.16 0.01 -0.55 8.60 8.10 1xwtA1 GLU 94 HA 0.06 0.08 0.45 -0.75 4.29 4.13 1xwtA1 GLU 94 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.11 1xwtA1 GLU 94 HB3 0.05 0.06 -0.06 -0.04 1.99 1.99 1xwtA1 GLU 94 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.25 1xwtA1 GLU 94 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 1xwtA1 GLU 95 H 0.04 0.11 -0.28 -0.55 8.60 7.92 1xwtA1 GLU 95 HA 0.23 0.06 0.37 -0.75 4.29 4.20 1xwtA1 GLU 95 HB2 0.03 0.10 0.03 -0.04 2.09 2.21 1xwtA1 GLU 95 HB3 -0.05 0.03 -0.08 -0.04 1.99 1.85 1xwtA1 GLU 95 HG2 -0.28 0.08 -0.02 -0.04 2.34 2.08 1xwtA1 GLU 95 HG3 -0.20 0.01 -0.02 -0.04 2.34 2.09 1xwtA1 PHE 96 H 0.30 0.49 -0.15 -0.55 8.34 8.43 1xwtA1 PHE 96 HA 0.30 0.02 0.47 -0.75 4.62 4.65 1xwtA1 PHE 96 HB2 0.34 0.07 0.04 -0.04 3.15 3.56 1xwtA1 PHE 96 HB3 0.22 0.10 0.12 -0.04 3.06 3.46 1xwtA1 PHE 96 HD2 0.31 0.06 -0.18 -0.04 7.28 7.42 1xwtA1 PHE 96 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.20 1xwtA1 PHE 96 HZ -0.26 -0.03 -0.31 -0.04 7.32 6.69 1xwtA1 ASP 97 H 0.43 0.66 -0.09 -0.55 8.40 8.86 1xwtA1 ASP 97 HA 0.73 -0.02 0.34 -0.75 4.63 4.92 1xwtA1 ASP 97 HB2 0.33 0.09 0.16 -0.04 2.71 3.25 1xwtA1 ASP 97 HB3 0.56 -0.03 -0.00 -0.04 2.70 3.18 1xwtA1 ASN 98 H 0.35 0.64 -0.15 -0.55 8.53 8.83 1xwtA1 ASN 98 HA 0.41 0.06 0.51 -0.75 4.76 4.99 1xwtA1 ASN 98 HB2 0.31 0.11 0.10 -0.04 2.88 3.36 1xwtA1 ASN 98 HB3 0.45 -0.13 -0.02 -0.04 2.79 3.05 1xwtA1 ASN 98 HD21 0.07 -0.04 -0.11 -0.04 7.03 6.90 1xwtA1 ASN 98 HD22 -0.10 -0.02 -0.14 -0.04 7.74 7.44 1xwtA1 LEU 99 H 0.38 0.53 -0.18 -0.55 8.37 8.55 1xwtA1 LEU 99 HA 0.35 0.26 0.61 -0.75 4.35 4.82 1xwtA1 LEU 99 HB2 0.23 0.13 0.16 -0.04 1.64 2.12 1xwtA1 LEU 99 HB3 0.30 -0.06 0.01 -0.04 1.64 1.84 1xwtA1 LEU 99 HG 0.54 0.15 -0.03 -0.04 1.64 2.26 1xwtA1 LEU 99 HD13 0.42 0.00 -0.19 -0.04 0.93 1.12 1xwtA1 LEU 99 HD23 0.36 -0.00 -0.28 -0.04 0.89 0.92 1xwtA1 TRP 100 H 0.31 0.64 -0.01 -0.55 7.97 8.35 1xwtA1 TRP 100 HA -0.09 -0.01 0.39 -0.75 4.62 4.15 1xwtA1 TRP 100 HB2 -0.31 0.01 0.06 -0.04 3.23 2.95 1xwtA1 TRP 100 HB3 -0.20 0.06 0.11 -0.04 3.23 3.15 1xwtA1 TRP 100 HD1 -1.67 -0.01 -0.11 -0.04 7.22 5.39 1xwtA1 TRP 100 HE1 -0.27 -0.03 -0.09 -0.04 10.20 9.77 1xwtA1 TRP 100 HE3 -0.39 0.00 0.01 -0.04 7.59 7.18 1xwtA1 TRP 100 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.30 1xwtA1 TRP 100 HZ3 -1.27 -0.01 -0.08 -0.04 7.13 5.73 1xwtA1 TRP 100 HH2 -0.22 0.06 -0.07 -0.04 7.19 6.92 1xwtA1 ARG 101 H 0.25 0.65 -0.13 -0.55 8.46 8.68 1xwtA1 ARG 101 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 1xwtA1 ARG 101 HB2 0.44 0.12 0.17 -0.04 1.90 2.59 1xwtA1 ARG 101 HB3 0.26 0.05 0.12 -0.04 1.80 2.19 1xwtA1 ARG 101 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.56 1xwtA1 ARG 101 HG3 0.19 -0.06 0.03 -0.04 1.67 1.79 1xwtA1 ARG 101 HD2 0.14 0.31 0.10 -0.04 3.22 3.73 1xwtA1 ARG 101 HD3 0.08 -0.04 0.02 -0.04 3.22 3.24 1xwtA1 PHE 102 H 0.32 0.38 -0.28 -0.55 8.34 8.20 1xwtA1 PHE 102 HA 0.13 0.01 0.40 -0.75 4.62 4.41 1xwtA1 PHE 102 HB2 0.26 -0.03 0.15 -0.04 3.15 3.49 1xwtA1 PHE 102 HB3 0.21 0.18 0.23 -0.04 3.06 3.64 1xwtA1 PHE 102 HD2 0.22 -0.02 -0.30 -0.04 7.28 7.13 1xwtA1 PHE 102 HE2 -0.37 -0.01 -0.19 -0.04 7.38 6.76 1xwtA1 PHE 102 HZ -0.53 -0.02 -0.19 -0.04 7.32 6.54 1xwtA1 ALA 103 H 0.17 0.52 -0.10 -0.55 8.40 8.43 1xwtA1 ALA 103 HA 0.22 -0.05 0.34 -0.75 4.34 4.10 1xwtA1 ALA 103 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1xwtA1 LYS 104 H -0.74 0.63 -0.09 -0.55 8.42 7.67 1xwtA1 LYS 104 HA -0.36 0.01 0.33 -0.75 4.32 3.55 1xwtA1 LYS 104 HB2 -1.74 -0.00 0.08 -0.04 1.87 0.16 1xwtA1 LYS 104 HB3 -0.62 0.07 0.04 -0.04 1.79 1.24 1xwtA1 LYS 104 HG2 -0.24 0.03 -0.08 -0.04 1.46 1.12 1xwtA1 LYS 104 HG3 -0.26 -0.02 0.02 -0.04 1.46 1.15 1xwtA1 LYS 104 HD2 -0.28 -0.05 -0.04 -0.04 1.69 1.28 1xwtA1 LYS 104 HD3 -0.18 0.02 -0.06 -0.04 1.68 1.42 1xwtA1 LYS 104 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1xwtA1 LYS 104 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.04 1xwtA1 ALA 105 H -0.44 0.43 -0.25 -0.55 8.40 7.59 1xwtA1 ALA 105 HA -0.38 0.06 0.58 -0.75 4.34 3.84 1xwtA1 ALA 105 HB3 -0.94 -0.02 0.04 -0.04 1.41 0.45 1xwtA1 TYR 106 H -0.44 0.45 -0.05 -0.55 8.29 7.71 1xwtA1 TYR 106 HA -0.26 0.20 0.73 -0.75 4.56 4.48 1xwtA1 TYR 106 HB2 -1.05 0.05 -0.04 -0.04 3.06 1.98 1xwtA1 TYR 106 HB3 -0.53 -0.08 -0.10 -0.04 2.98 2.23 1xwtA1 TYR 106 HD2 -0.91 0.04 -0.08 -0.04 7.15 6.16 1xwtA1 TYR 106 HE2 -0.00 -0.03 -0.11 -0.04 6.85 6.67 1xwtA1 GLN 107 H -0.10 0.27 0.15 -0.55 8.47 8.25 1xwtA1 GLN 107 HA -0.01 0.11 0.76 -0.75 4.36 4.47 1xwtA1 GLN 107 HB2 0.30 0.06 0.14 -0.04 2.15 2.61 1xwtA1 GLN 107 HB3 0.30 -0.08 -0.03 -0.04 2.02 2.18 1xwtA1 GLN 107 HG2 0.18 0.07 -0.13 -0.04 2.40 2.48 1xwtA1 GLN 107 HG3 0.24 -0.02 -0.16 -0.04 2.39 2.41 1xwtA1 GLN 107 HE21 0.27 -0.02 -0.35 -0.04 6.97 6.83 1xwtA1 GLN 107 HE22 0.20 0.05 -0.38 -0.04 7.69 7.53 1xwtA1 LYS 108 H -0.31 0.35 -0.08 -0.55 8.42 7.82 1xwtA1 LYS 108 HA -1.07 -0.01 0.21 -0.75 4.32 2.70 1xwtA1 LYS 108 HB2 -0.69 -0.08 0.04 -0.04 1.87 1.09 1xwtA1 LYS 108 HB3 -0.34 0.13 0.00 -0.04 1.79 1.54 1xwtA1 LYS 108 HG2 -0.29 0.23 -0.30 -0.04 1.46 1.06 1xwtA1 LYS 108 HG3 -0.58 0.01 -0.11 -0.04 1.46 0.75 1xwtA1 LYS 108 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.49 1xwtA1 LYS 108 HD3 -0.15 0.04 -0.06 -0.04 1.68 1.47 1xwtA1 LYS 108 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.87 1xwtA1 LYS 108 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1xwtA1 ASN 109 H -0.26 0.72 0.31 -0.55 8.53 8.75 1xwtA1 ASN 109 HA -0.04 0.09 0.70 -0.75 4.76 4.75 1xwtA1 ASN 109 HB2 -0.08 0.18 0.22 -0.04 2.88 3.17 1xwtA1 ASN 109 HB3 -0.01 -0.09 0.03 -0.04 2.79 2.68 1xwtA1 ASN 109 HD21 -0.01 0.33 0.06 -0.04 7.03 7.37 1xwtA1 ASN 109 HD22 -0.05 0.04 -0.04 -0.04 7.74 7.65 1xwtA1 PRO 110 HA -0.04 0.09 0.31 -0.51 4.44 4.30 1xwtA1 PRO 110 HB2 0.01 -0.16 -0.09 -0.04 2.28 2.00 1xwtA1 PRO 110 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 1xwtA1 PRO 110 HG2 0.06 -0.05 0.04 -0.04 2.03 2.04 1xwtA1 PRO 110 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1xwtA1 PRO 110 HD2 0.14 0.06 0.22 -0.04 3.68 4.06 1xwtA1 PRO 110 HD3 -0.00 0.26 0.20 -0.04 3.65 4.07 1xwtA1 ASP 111 H -0.01 0.17 0.17 -0.55 8.40 8.18 1xwtA1 ASP 111 HA 0.02 0.08 0.40 -0.75 4.63 4.38 1xwtA1 ASP 111 HB2 0.01 -0.03 0.08 -0.04 2.71 2.72 1xwtA1 ASP 111 HB3 0.01 0.03 0.06 -0.04 2.70 2.77 1xwtA1 ASN 112 H 0.01 -0.00 -0.37 -0.55 8.53 7.62 1xwtA1 ASN 112 HA 0.03 0.26 0.75 -0.75 4.76 5.04 1xwtA1 ASN 112 HB2 0.00 0.02 0.09 -0.04 2.88 2.96 1xwtA1 ASN 112 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.68 1xwtA1 ASN 112 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1xwtA1 ASN 112 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1xwtA1 HIS 113 H 0.12 0.39 -0.41 -0.55 8.41 7.97 1xwtA1 HIS 113 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1xwtA1 HIS 113 HB2 -0.01 0.19 -0.01 -0.04 3.26 3.39 1xwtA1 HIS 113 HB3 0.01 0.06 -0.16 -0.04 3.20 3.07 1xwtA1 HIS 113 HD2 -0.01 0.04 0.03 -0.04 6.97 6.98 1xwtA1 HIS 113 HE1 0.03 -0.02 0.00 -0.04 7.75 7.72 1xwtA1 PRO 114 HA 0.03 0.13 0.36 -0.51 4.44 4.44 1xwtA1 PRO 114 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 1xwtA1 PRO 114 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1xwtA1 PRO 114 HG2 -0.16 -0.01 0.07 -0.04 2.03 1.88 1xwtA1 PRO 114 HG3 -0.15 0.04 0.08 -0.04 2.03 1.96 1xwtA1 PRO 114 HD2 -1.02 0.05 0.20 -0.04 3.68 2.88 1xwtA1 PRO 114 HD3 -0.24 0.17 0.19 -0.04 3.65 3.73 1xwtA1 ASP 115 H 0.72 0.09 -0.35 -0.55 8.40 8.32 1xwtA1 ASP 115 HA 0.12 0.12 0.74 -0.75 4.63 4.86 1xwtA1 ASP 115 HB2 0.20 0.04 0.02 -0.04 2.71 2.94 1xwtA1 ASP 115 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 1xwtA1 ALA 116 H 0.06 0.22 0.11 -0.55 8.40 8.24 1xwtA1 ALA 116 HA 0.04 0.16 0.27 -0.75 4.34 4.05 1xwtA1 ALA 116 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 1xwtA1 LYS 117 H 0.02 -0.00 -0.32 -0.55 8.42 7.56 1xwtA1 LYS 117 HA -0.08 0.18 0.44 -0.75 4.32 4.12 1xwtA1 LYS 117 HB2 -0.09 -0.08 -0.02 -0.04 1.87 1.64 1xwtA1 LYS 117 HB3 -0.38 0.03 0.04 -0.04 1.79 1.44 1xwtA1 LYS 117 HG2 -0.13 0.11 0.04 -0.04 1.46 1.44 1xwtA1 LYS 117 HG3 -0.05 -0.10 0.01 -0.04 1.46 1.28 1xwtA1 LYS 117 HD2 -0.13 -0.08 -0.05 -0.04 1.69 1.39 1xwtA1 LYS 117 HD3 -0.49 0.07 -0.11 -0.04 1.68 1.11 1xwtA1 LYS 117 HE2 -0.08 0.11 0.02 -0.04 2.99 2.99 1xwtA1 LYS 117 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1xwtA1 LYS 118 H -0.06 0.38 -0.39 -0.55 8.42 7.80 1xwtA1 LYS 118 HA -0.07 0.14 0.71 -0.75 4.32 4.35 1xwtA1 LYS 118 HB2 -0.57 0.05 0.02 -0.04 1.87 1.33 1xwtA1 LYS 118 HB3 -0.41 -0.01 0.03 -0.04 1.79 1.37 1xwtA1 LYS 118 HG2 -0.03 0.07 -0.12 -0.04 1.46 1.35 1xwtA1 LYS 118 HG3 0.04 -0.08 -0.19 -0.04 1.46 1.19 1xwtA1 LYS 118 HD2 -0.24 -0.04 -0.04 -0.04 1.69 1.33 1xwtA1 LYS 118 HD3 -0.29 0.02 -0.06 -0.04 1.68 1.30 1xwtA1 LYS 118 HE2 0.06 -0.06 -0.23 -0.04 2.99 2.71 1xwtA1 LYS 118 HE3 0.11 0.00 -0.09 -0.04 2.99 2.97 1xwtA1 GLN 119 H -0.02 0.33 -0.26 -0.55 8.47 7.97 1xwtA1 GLN 119 HA 0.02 0.14 0.19 -0.75 4.36 3.95 1xwtA1 GLN 119 HB2 0.01 0.07 0.17 -0.04 2.15 2.36 1xwtA1 GLN 119 HB3 0.02 0.00 0.06 -0.04 2.02 2.07 1xwtA1 GLN 119 HG2 0.08 -0.17 -0.23 -0.04 2.40 2.03 1xwtA1 GLN 119 HG3 0.06 0.02 -0.08 -0.04 2.39 2.34 1xwtA1 GLN 119 HE21 0.03 -0.13 -0.07 -0.04 6.97 6.77 1xwtA1 GLN 119 HE22 0.06 0.46 -0.26 -0.04 7.69 7.91 1xwtA1 GLY 120 H -0.02 0.38 -0.09 -0.55 8.43 8.16 1xwtA1 GLY 120 HA2 -0.03 0.06 0.32 -0.51 4.01 3.85 1xwtA1 GLY 120 HA3 0.04 -0.03 0.38 -0.51 4.01 3.89 1xwtA1 VAL 121 H 0.00 0.38 -0.61 -0.55 8.24 7.46 1xwtA1 VAL 121 HA 0.24 0.05 0.69 -0.75 4.13 4.36 1xwtA1 VAL 121 HB 0.12 -0.18 0.06 -0.04 2.12 2.08 1xwtA1 VAL 121 HG13 0.04 0.05 -0.17 -0.04 0.97 0.84 1xwtA1 VAL 121 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 1xwtA1 TYR 122 H 0.36 0.05 0.06 -0.55 8.29 8.20 1xwtA1 TYR 122 HA 0.08 0.25 0.55 -0.75 4.56 4.69 1xwtA1 TYR 122 HB2 0.28 -0.14 0.04 -0.04 3.06 3.19 1xwtA1 TYR 122 HB3 0.28 0.01 -0.14 -0.04 2.98 3.08 1xwtA1 TYR 122 HD2 0.12 -0.06 -0.15 -0.04 7.15 7.02 1xwtA1 TYR 122 HE2 -0.10 0.06 -0.24 -0.04 6.85 6.53 1xwtA1 ALA 123 H 0.02 0.68 0.23 -0.55 8.40 8.77 1xwtA1 ALA 123 HA 0.12 0.18 0.22 -0.75 4.34 4.11 1xwtA1 ALA 123 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1xwtA1 TRP 124 H 0.36 0.62 0.24 -0.55 7.97 8.64 1xwtA1 TRP 124 HA 0.03 -0.12 0.24 -0.75 4.62 4.02 1xwtA1 TRP 124 HB2 -0.01 -0.22 0.14 -0.04 3.23 3.09 1xwtA1 TRP 124 HB3 0.00 0.08 0.03 -0.04 3.23 3.31 1xwtA1 TRP 124 HD1 0.00 0.27 -0.03 -0.04 7.22 7.42 1xwtA1 TRP 124 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 1xwtA1 TRP 124 HE3 -0.03 -0.17 0.01 -0.04 7.59 7.37 1xwtA1 TRP 124 HZ2 0.02 0.04 -0.03 -0.04 7.44 7.43 1xwtA1 TRP 124 HZ3 -0.03 -0.06 -0.01 -0.04 7.13 6.98 1xwtA1 TRP 124 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.12 1xwtA1 LYS 125 H -0.47 0.34 -0.03 -0.55 8.42 7.71 1xwtA1 LYS 125 HA -0.54 0.30 1.08 -0.75 4.32 4.40 1xwtA1 LYS 125 HB2 -2.44 -0.03 -0.06 -0.04 1.87 -0.70 1xwtA1 LYS 125 HB3 -1.01 -0.10 0.16 -0.04 1.79 0.80 1xwtA1 LYS 125 HG2 -0.52 0.05 -0.21 -0.04 1.46 0.73 1xwtA1 LYS 125 HG3 -0.68 -0.01 0.05 -0.04 1.46 0.78 1xwtA1 LYS 125 HD2 -0.48 -0.04 -0.07 -0.04 1.69 1.07 1xwtA1 LYS 125 HD3 -0.35 0.08 -0.07 -0.04 1.68 1.30 1xwtA1 LYS 125 HE2 -0.48 -0.01 -0.03 -0.04 2.99 2.43 1xwtA1 LYS 125 HE3 -1.32 -0.04 -0.04 -0.04 2.99 1.55 1xwtA1 LEU 126 H -0.29 0.63 0.38 -0.55 8.37 8.55 1xwtA1 LEU 126 HA -0.39 0.10 1.04 -0.75 4.35 4.35 1xwtA1 LEU 126 HB2 -0.15 -0.04 0.03 -0.04 1.64 1.44 1xwtA1 LEU 126 HB3 -0.27 0.01 -0.02 -0.04 1.64 1.32 1xwtA1 LEU 126 HG -0.20 0.05 -0.24 -0.04 1.64 1.21 1xwtA1 LEU 126 HD13 -0.10 0.05 -0.24 -0.04 0.93 0.60 1xwtA1 LEU 126 HD23 -0.05 0.03 -0.32 -0.04 0.89 0.50 1xwtA1 LYS 127 H -0.71 0.61 0.35 -0.55 8.42 8.11 1xwtA1 LYS 127 HA -0.31 0.10 0.60 -0.75 4.32 3.95 1xwtA1 LYS 127 HB2 -0.63 -0.07 -0.09 -0.04 1.87 1.05 1xwtA1 LYS 127 HB3 -0.15 0.16 0.00 -0.04 1.79 1.76 1xwtA1 LYS 127 HG2 -0.21 0.21 0.20 -0.04 1.46 1.61 1xwtA1 LYS 127 HG3 -0.31 -0.11 -0.26 -0.04 1.46 0.74 1xwtA1 LYS 127 HD2 -0.09 -0.08 -0.08 -0.04 1.69 1.39 1xwtA1 LYS 127 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 1xwtA1 LYS 127 HE2 -0.12 0.18 -0.22 -0.04 2.99 2.79 1xwtA1 LYS 127 HE3 -0.15 -0.12 -0.10 -0.04 2.99 2.58 1xwtA1 LEU 128 H -0.16 0.19 0.05 -0.55 8.37 7.91 1xwtA1 LEU 128 HA -0.00 0.18 0.56 -0.75 4.35 4.34 1xwtA1 LEU 128 HB2 -0.05 0.01 0.02 -0.04 1.64 1.58 1xwtA1 LEU 128 HB3 -0.01 -0.03 -0.21 -0.04 1.64 1.34 1xwtA1 LEU 128 HG -0.20 -0.06 -0.12 -0.04 1.64 1.22 1xwtA1 LEU 128 HD13 0.04 0.04 -0.06 -0.04 0.93 0.91 1xwtA1 LEU 128 HD23 -0.25 0.01 -0.29 -0.04 0.89 0.32 1xwtA1 ASN 129 H 0.19 0.64 0.14 -0.55 8.53 8.95 1xwtA1 ASN 129 HA 0.13 0.18 0.51 -0.75 4.76 4.83 1xwtA1 ASN 129 HB2 -0.13 -0.06 0.17 -0.04 2.88 2.82 1xwtA1 ASN 129 HB3 -0.13 0.14 0.06 -0.04 2.79 2.81 1xwtA1 ASN 129 HD21 0.13 -0.00 -0.02 -0.04 7.03 7.10 1xwtA1 ASN 129 HD22 -0.07 0.08 -0.02 -0.04 7.74 7.69 1xwtA1 GLN 130 H -0.02 0.17 0.14 -0.55 8.47 8.22 1xwtA1 GLN 130 HA -0.01 0.16 0.38 -0.75 4.36 4.14 1xwtA1 GLN 130 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 1xwtA1 GLN 130 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1xwtA1 ASN 131 H 0.04 -0.02 -0.35 -0.55 8.53 7.66 1xwtA1 ASN 131 HA -0.01 0.25 0.84 -0.75 4.76 5.08 1xwtA1 ASN 131 HB2 0.28 -0.05 0.01 -0.04 2.88 3.07 1xwtA1 ASN 131 HB3 0.16 0.04 0.13 -0.04 2.79 3.07 1xwtA1 ASN 131 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 1xwtA1 ASN 131 HD22 0.09 0.00 -0.01 -0.04 7.74 7.78 1xwtA1 GLY 132 H -0.03 0.48 -0.33 -0.55 8.43 8.00 1xwtA1 GLY 132 HA2 -0.09 0.08 0.21 -0.51 4.01 3.70 1xwtA1 GLY 132 HA3 -0.26 0.13 0.57 -0.51 4.01 3.94 1xwtA1 PHE 133 H 0.11 -0.05 -0.10 -0.55 8.34 7.74 1xwtA1 PHE 133 HA 0.17 0.22 0.78 -0.75 4.62 5.03 1xwtA1 PHE 133 HB2 0.01 -0.09 0.02 -0.04 3.15 3.06 1xwtA1 PHE 133 HB3 0.04 0.12 0.00 -0.04 3.06 3.18 1xwtA1 PHE 133 HD2 0.01 -0.04 -0.06 -0.04 7.28 7.15 1xwtA1 PHE 133 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.26 1xwtA1 PHE 133 HZ -0.03 -0.02 -0.00 -0.04 7.32 7.23 1xwtA1 VAL 134 H 0.14 0.13 0.15 -0.55 8.24 8.10 1xwtA1 VAL 134 HA -0.13 0.23 0.53 -0.75 4.13 4.00 1xwtA1 VAL 134 HB -0.90 -0.03 0.02 -0.04 2.12 1.18 1xwtA1 VAL 134 HG13 -0.78 -0.00 -0.05 -0.04 0.97 0.09 1xwtA1 VAL 134 HG23 -0.41 0.00 -0.14 -0.04 0.95 0.37 1xwtA1 TYR 135 H -0.25 0.58 0.40 -0.55 8.29 8.48 1xwtA1 TYR 135 HA -0.09 0.12 0.54 -0.75 4.56 4.38 1xwtA1 TYR 135 HB2 -0.06 0.00 0.10 -0.04 3.06 3.07 1xwtA1 TYR 135 HB3 -0.05 0.05 -0.17 -0.04 2.98 2.77 1xwtA1 TYR 135 HD2 -0.06 0.14 -0.20 -0.04 7.15 6.99 1xwtA1 TYR 135 HE2 -0.07 0.03 -0.37 -0.04 6.85 6.41 1xwtA1 LYS 136 H 0.04 0.17 0.13 -0.55 8.42 8.20 1xwtA1 LYS 136 HA -0.22 0.12 0.79 -0.75 4.32 4.26 1xwtA1 LYS 136 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1xwtA1 LYS 136 HB3 -0.05 -0.03 -0.13 -0.04 1.79 1.54 1xwtA1 LYS 136 HG2 -0.08 0.08 -0.03 -0.04 1.46 1.40 1xwtA1 LYS 136 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.35 1xwtA1 LYS 136 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.56 1xwtA1 LYS 136 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 1xwtA1 LYS 136 HE2 -0.04 -0.03 -0.24 -0.04 2.99 2.63 1xwtA1 LYS 136 HE3 -0.06 0.13 -0.18 -0.04 2.99 2.83 1xwtA1 VAL 137 H -0.33 0.48 0.39 -0.55 8.24 8.23 1xwtA1 VAL 137 HA -0.03 0.10 0.69 -0.75 4.13 4.13 1xwtA1 VAL 137 HB -0.35 0.04 0.01 -0.04 2.12 1.78 1xwtA1 VAL 137 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 1xwtA1 VAL 137 HG23 -0.40 -0.01 -0.17 -0.04 0.95 0.34 1xwtA1 ASP 138 H -0.24 0.48 0.18 -0.55 8.40 8.28 1xwtA1 ASP 138 HA 0.02 0.12 0.79 -0.75 4.63 4.81 1xwtA1 ASP 138 HB2 -0.04 0.07 -0.10 -0.04 2.71 2.59 1xwtA1 ASP 138 HB3 -0.33 -0.06 0.16 -0.04 2.70 2.42 1xwtA1 GLU 139 H 0.05 0.18 0.08 -0.55 8.60 8.37 1xwtA1 GLU 139 HA 0.03 0.12 0.57 -0.75 4.29 4.26 1xwtA1 GLU 139 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 1xwtA1 GLU 139 HB3 0.00 0.05 0.05 -0.04 1.99 2.06 1xwtA1 GLU 139 HG2 0.05 0.06 -0.00 -0.04 2.34 2.41 1xwtA1 GLU 139 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 1xwtA1 GLY 140 H 0.18 -0.03 -0.16 -0.55 8.43 7.87 1xwtA1 GLY 140 HA2 0.14 0.13 0.45 -0.51 4.01 4.22 1xwtA1 GLY 140 HA3 0.18 0.01 0.29 -0.51 4.01 3.98 1xwtA1 PRO 141 HA 0.18 0.31 0.64 -0.51 4.44 5.06 1xwtA1 PRO 141 HB2 0.06 -0.09 -0.07 -0.04 2.28 2.14 1xwtA1 PRO 141 HB3 0.11 -0.00 0.03 -0.04 2.02 2.11 1xwtA1 PRO 141 HG2 -0.02 0.04 0.04 -0.04 2.03 2.04 1xwtA1 PRO 141 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 1xwtA1 PRO 141 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 1xwtA1 PRO 141 HD3 0.07 0.19 0.19 -0.04 3.65 4.06 1xwtA1 ALA 142 H 0.09 0.19 0.11 -0.55 8.40 8.25 1xwtA1 ALA 142 HA -0.17 0.29 0.70 -0.75 4.34 4.41 1xwtA1 ALA 142 HB3 -0.08 -0.02 0.20 -0.04 1.41 1.47 1xwtA1 PRO 143 HA -0.03 -0.03 0.24 -0.51 4.44 4.12 1xwtA1 PRO 143 HB2 -0.04 0.09 0.06 -0.04 2.28 2.34 1xwtA1 PRO 143 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1xwtA1 PRO 143 HG2 0.04 0.29 -0.10 -0.04 2.03 2.22 1xwtA1 PRO 143 HG3 -0.01 -0.01 -0.05 -0.04 2.03 1.92 1xwtA1 PRO 143 HD2 0.03 0.15 0.16 -0.04 3.68 3.98 1xwtA1 PRO 143 HD3 -0.11 0.32 -0.31 -0.04 3.65 3.51 1xwtA1 ASP 144 H -0.94 0.14 -0.24 -0.55 8.40 6.81 1xwtA1 ASP 144 HA -0.02 0.13 0.70 -0.75 4.63 4.69 1xwtA1 ASP 144 HB2 0.26 0.05 0.09 -0.04 2.71 3.07 1xwtA1 ASP 144 HB3 -0.28 0.04 0.09 -0.04 2.70 2.51 1xwtA1 GLY 145 H -0.18 0.58 -0.06 -0.55 8.43 8.22 1xwtA1 GLY 145 HA2 -0.36 0.05 0.48 -0.51 4.01 3.67 1xwtA1 GLY 145 HA3 -0.25 0.04 0.20 -0.51 4.01 3.49 1xwtA1 GLU 146 H 0.02 0.20 -0.11 -0.55 8.60 8.16 1xwtA1 GLU 146 HA 0.24 0.03 0.41 -0.75 4.29 4.22 1xwtA1 GLU 146 HB2 0.11 0.14 0.11 -0.04 2.09 2.40 1xwtA1 GLU 146 HB3 0.13 0.05 -0.05 -0.04 1.99 2.08 1xwtA1 GLU 146 HG2 0.21 0.11 0.01 -0.04 2.34 2.62 1xwtA1 GLU 146 HG3 0.22 0.00 0.03 -0.04 2.34 2.55 1xwtA1 GLU 147 H 0.11 0.39 -0.23 -0.55 8.60 8.33 1xwtA1 GLU 147 HA 0.25 0.03 0.48 -0.75 4.29 4.29 1xwtA1 GLU 147 HB2 0.22 0.08 0.17 -0.04 2.09 2.52 1xwtA1 GLU 147 HB3 0.31 -0.04 0.01 -0.04 1.99 2.23 1xwtA1 GLU 147 HG2 0.37 -0.04 0.02 -0.04 2.34 2.65 1xwtA1 GLU 147 HG3 0.17 0.21 0.09 -0.04 2.34 2.78 1xwtA1 TYR 148 H 0.30 0.57 -0.12 -0.55 8.29 8.48 1xwtA1 TYR 148 HA 0.26 0.02 0.52 -0.75 4.56 4.61 1xwtA1 TYR 148 HB2 0.00 0.10 0.15 -0.04 3.06 3.28 1xwtA1 TYR 148 HB3 0.18 0.01 -0.13 -0.04 2.98 2.99 1xwtA1 TYR 148 HD2 0.41 0.12 0.02 -0.04 7.15 7.66 1xwtA1 TYR 148 HE2 0.49 0.02 -0.04 -0.04 6.85 7.28 1xwtA1 PHE 149 H 0.02 0.66 -0.06 -0.55 8.34 8.40 1xwtA1 PHE 149 HA -0.06 0.00 0.46 -0.75 4.62 4.27 1xwtA1 PHE 149 HB2 -0.13 0.10 0.14 -0.04 3.15 3.22 1xwtA1 PHE 149 HB3 -0.30 -0.03 -0.07 -0.04 3.06 2.62 1xwtA1 PHE 149 HD2 -0.16 -0.02 -0.09 -0.04 7.28 6.97 1xwtA1 PHE 149 HE2 0.05 -0.02 -0.17 -0.04 7.38 7.20 1xwtA1 PHE 149 HZ 0.16 -0.03 -0.04 -0.04 7.32 7.38 1xwtA1 ALA 150 H 0.08 0.64 -0.15 -0.55 8.40 8.43 1xwtA1 ALA 150 HA -0.18 -0.01 0.45 -0.75 4.34 3.84 1xwtA1 ALA 150 HB3 -0.32 0.03 0.05 -0.04 1.41 1.13 1xwtA1 PHE 151 H 0.19 0.53 -0.15 -0.55 8.34 8.36 1xwtA1 PHE 151 HA 0.04 0.01 0.41 -0.75 4.62 4.33 1xwtA1 PHE 151 HB2 -0.66 0.02 0.11 -0.04 3.15 2.58 1xwtA1 PHE 151 HB3 -0.38 0.06 0.18 -0.04 3.06 2.88 1xwtA1 PHE 151 HD2 -0.59 0.01 -0.05 -0.04 7.28 6.60 1xwtA1 PHE 151 HE2 -1.29 0.00 -0.07 -0.04 7.38 5.98 1xwtA1 PHE 151 HZ -0.26 0.08 -0.14 -0.04 7.32 6.96 1xwtA1 ALA 152 H 0.11 0.73 -0.09 -0.55 8.40 8.61 1xwtA1 ALA 152 HA -0.20 0.02 0.39 -0.75 4.34 3.80 1xwtA1 ALA 152 HB3 0.22 0.01 0.01 -0.04 1.41 1.60 1xwtA1 LEU 153 H -0.12 0.67 -0.18 -0.55 8.37 8.20 1xwtA1 LEU 153 HA -0.10 -0.04 0.42 -0.75 4.35 3.87 1xwtA1 LEU 153 HB2 -0.25 0.11 0.12 -0.04 1.64 1.57 1xwtA1 LEU 153 HB3 -0.19 0.04 0.00 -0.04 1.64 1.45 1xwtA1 LEU 153 HG -0.53 0.05 0.02 -0.04 1.64 1.14 1xwtA1 LEU 153 HD13 -1.05 -0.02 -0.24 -0.04 0.93 -0.43 1xwtA1 LEU 153 HD23 -0.97 -0.03 -0.03 -0.04 0.89 -0.18 1xwtA1 LEU 154 H -0.17 0.64 -0.09 -0.55 8.37 8.21 1xwtA1 LEU 154 HA -0.06 -0.06 0.50 -0.75 4.35 3.98 1xwtA1 LEU 154 HB2 0.01 0.15 0.14 -0.04 1.64 1.89 1xwtA1 LEU 154 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.49 1xwtA1 LEU 154 HG -0.20 0.06 0.06 -0.04 1.64 1.51 1xwtA1 LEU 154 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.62 1xwtA1 LEU 154 HD23 -0.13 -0.03 0.02 -0.04 0.89 0.71 1xwtA1 ASN 155 H -0.35 0.50 -0.19 -0.55 8.53 7.93 1xwtA1 ASN 155 HA -0.24 0.15 0.58 -0.75 4.76 4.50 1xwtA1 ASN 155 HB2 -0.57 0.11 0.17 -0.04 2.88 2.56 1xwtA1 ASN 155 HB3 -0.54 -0.01 0.00 -0.04 2.79 2.20 1xwtA1 ASN 155 HD21 -2.15 -0.10 0.01 -0.04 7.03 4.75 1xwtA1 ASN 155 HD22 -1.57 0.36 0.02 -0.04 7.74 6.51 1xwtA1 ALA 156 H -0.58 0.54 -0.09 -0.55 8.40 7.72 1xwtA1 ALA 156 HA -1.72 0.04 0.45 -0.75 4.34 2.35 1xwtA1 ALA 156 HB3 -1.45 0.01 0.09 -0.04 1.41 0.02 1xwtA1 SER 157 H -0.26 0.61 -0.19 -0.55 8.46 8.07 1xwtA1 SER 157 HA 0.15 -0.02 0.37 -0.75 4.49 4.23 1xwtA1 SER 157 HB2 0.19 -0.20 -0.03 -0.04 3.95 3.87 1xwtA1 SER 157 HB3 0.04 0.29 0.13 -0.04 3.93 4.35 1xwtA1 ALA 158 H -0.21 0.47 -0.29 -0.55 8.40 7.82 1xwtA1 ALA 158 HA -0.13 -0.08 0.31 -0.75 4.34 3.69 1xwtA1 ALA 158 HB3 -0.09 0.04 -0.16 -0.04 1.41 1.16 1xwtA1 ARG 159 H -0.58 0.45 -0.15 -0.55 8.46 7.62 1xwtA1 ARG 159 HA -0.32 0.09 0.59 -0.75 4.34 3.95 1xwtA1 ARG 159 HB2 -1.66 -0.01 0.12 -0.04 1.90 0.30 1xwtA1 ARG 159 HB3 -0.77 -0.06 0.05 -0.04 1.80 0.98 1xwtA1 ARG 159 HG2 -0.91 -0.04 -0.03 -0.04 1.67 0.65 1xwtA1 ARG 159 HG3 -0.99 0.19 0.05 -0.04 1.67 0.88 1xwtA1 ARG 159 HD2 -1.68 -0.01 -0.03 -0.04 3.22 1.47 1xwtA1 ARG 159 HD3 -1.01 0.00 0.03 -0.04 3.22 2.20 1xwtA1 TRP 160 H -0.24 0.48 -0.03 -0.55 7.97 7.63 1xwtA1 TRP 160 HA -0.07 0.17 0.80 -0.75 4.62 4.76 1xwtA1 TRP 160 HB2 -0.10 0.13 0.08 -0.04 3.23 3.29 1xwtA1 TRP 160 HB3 0.02 -0.12 0.10 -0.04 3.23 3.19 1xwtA1 TRP 160 HD1 -0.14 0.18 -0.27 -0.04 7.22 6.95 1xwtA1 TRP 160 HE1 -0.21 0.04 -0.06 -0.04 10.20 9.93 1xwtA1 TRP 160 HE3 -0.92 0.01 -0.02 -0.04 7.59 6.63 1xwtA1 TRP 160 HZ2 -0.25 -0.06 -0.21 -0.04 7.44 6.88 1xwtA1 TRP 160 HZ3 -1.65 -0.04 -0.05 -0.04 7.13 5.35 1xwtA1 TRP 160 HH2 -0.32 -0.00 -0.26 -0.04 7.19 6.57 1xwtA1 GLY 161 H 0.06 0.45 0.08 -0.55 8.43 8.47 1xwtA1 GLY 161 HA2 0.07 0.08 0.45 -0.51 4.01 4.10 1xwtA1 GLY 161 HA3 0.10 0.04 0.62 -0.51 4.01 4.25 1xwtA1 ASN 162 H 0.08 0.15 0.20 -0.55 8.53 8.42 1xwtA1 ASN 162 HA 0.10 0.25 0.83 -0.75 4.76 5.19 1xwtA1 ASN 162 HB2 0.07 0.08 0.14 -0.04 2.88 3.12 1xwtA1 ASN 162 HB3 0.09 -0.06 0.26 -0.04 2.79 3.05 1xwtA1 ASN 162 HD21 0.08 0.07 -0.01 -0.04 7.03 7.12 1xwtA1 ASN 162 HD22 0.03 0.08 0.04 -0.04 7.74 7.84 1xwtA1 SER 163 H 0.06 0.16 -0.01 -0.55 8.46 8.13 1xwtA1 SER 163 HA 0.02 0.21 0.66 -0.75 4.49 4.62 1xwtA1 SER 163 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1xwtA1 SER 163 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1xwtA1 GLY 164 H 0.01 0.06 -0.18 -0.55 8.43 7.78 1xwtA1 GLY 164 HA2 -0.02 0.17 0.58 -0.51 4.01 4.23 1xwtA1 GLY 164 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 1xwtA1 GLU 165 H -0.09 0.10 0.10 -0.55 8.60 8.16 1xwtA1 GLU 165 HA -0.22 0.10 0.35 -0.75 4.29 3.77 1xwtA1 GLU 165 HB2 -0.19 0.01 0.11 -0.04 2.09 1.97 1xwtA1 GLU 165 HB3 -0.36 -0.06 0.09 -0.04 1.99 1.61 1xwtA1 GLU 165 HG2 -1.50 -0.00 -0.23 -0.04 2.34 0.57 1xwtA1 GLU 165 HG3 -0.41 0.03 0.03 -0.04 2.34 1.95 1xwtA1 PHE 166 H -0.18 0.03 -0.24 -0.55 8.34 7.40 1xwtA1 PHE 166 HA -0.02 0.23 0.84 -0.75 4.62 4.92 1xwtA1 PHE 166 HB2 -0.73 -0.03 -0.04 -0.04 3.15 2.30 1xwtA1 PHE 166 HB3 -0.04 -0.01 -0.23 -0.04 3.06 2.74 1xwtA1 PHE 166 HD2 0.26 -0.01 -0.07 -0.04 7.28 7.42 1xwtA1 PHE 166 HE2 0.12 0.04 -0.04 -0.04 7.38 7.46 1xwtA1 PHE 166 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 1xwtA1 ASN 167 H 0.14 0.24 0.02 -0.55 8.53 8.38 1xwtA1 ASN 167 HA 0.05 0.19 0.82 -0.75 4.76 5.06 1xwtA1 ASN 167 HB2 0.07 0.19 0.14 -0.04 2.88 3.24 1xwtA1 ASN 167 HB3 0.12 -0.04 0.23 -0.04 2.79 3.06 1xwtA1 ASN 167 HD21 0.10 -0.02 0.05 -0.04 7.03 7.13 1xwtA1 ASN 167 HD22 0.07 0.10 0.07 -0.04 7.74 7.94 1xwtA1 TYR 168 H -0.05 0.42 -0.21 -0.55 8.29 7.90 1xwtA1 TYR 168 HA 0.07 0.06 0.29 -0.75 4.56 4.22 1xwtA1 TYR 168 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.01 1xwtA1 TYR 168 HB3 -0.06 0.14 0.04 -0.04 2.98 3.06 1xwtA1 TYR 168 HD2 0.11 0.07 -0.10 -0.04 7.15 7.19 1xwtA1 TYR 168 HE2 0.44 0.05 -0.06 -0.04 6.85 7.24 1xwtA1 TYR 169 H 0.28 0.10 -0.21 -0.55 8.29 7.90 1xwtA1 TYR 169 HA 0.02 0.14 0.40 -0.75 4.56 4.37 1xwtA1 TYR 169 HB2 0.04 0.04 0.08 -0.04 3.06 3.17 1xwtA1 TYR 169 HB3 0.06 -0.04 0.06 -0.04 2.98 3.02 1xwtA1 TYR 169 HD2 0.03 -0.00 -0.06 -0.04 7.15 7.08 1xwtA1 TYR 169 HE2 0.13 0.07 0.02 -0.04 6.85 7.04 1xwtA1 ASN 170 H 0.18 0.10 -0.16 -0.55 8.53 8.10 1xwtA1 ASN 170 HA 0.00 0.04 0.44 -0.75 4.76 4.50 1xwtA1 ASN 170 HB2 0.12 0.00 0.12 -0.04 2.88 3.08 1xwtA1 ASN 170 HB3 0.08 0.00 0.02 -0.04 2.79 2.85 1xwtA1 ASN 170 HD21 0.10 0.01 0.02 -0.04 7.03 7.13 1xwtA1 ASN 170 HD22 0.09 0.05 0.04 -0.04 7.74 7.87 1xwtA1 ASP 171 H 0.11 0.51 -0.21 -0.55 8.40 8.26 1xwtA1 ASP 171 HA 0.14 0.04 0.45 -0.75 4.63 4.51 1xwtA1 ASP 171 HB2 0.08 0.07 0.09 -0.04 2.71 2.92 1xwtA1 ASP 171 HB3 0.20 -0.02 -0.02 -0.04 2.70 2.82 1xwtA1 ALA 172 H -0.11 0.52 -0.23 -0.55 8.40 8.03 1xwtA1 ALA 172 HA -0.21 0.01 0.45 -0.75 4.34 3.84 1xwtA1 ALA 172 HB3 -0.26 0.03 0.05 -0.04 1.41 1.18 1xwtA1 ILE 173 H -0.29 0.59 -0.01 -0.55 8.25 7.99 1xwtA1 ILE 173 HA -0.20 0.02 0.49 -0.75 4.18 3.74 1xwtA1 ILE 173 HB -0.15 0.07 0.14 -0.04 1.89 1.91 1xwtA1 ILE 173 HG12 -0.91 0.23 0.09 -0.04 1.49 0.86 1xwtA1 ILE 173 HG13 -0.34 -0.07 0.02 -0.04 1.21 0.78 1xwtA1 ILE 173 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1xwtA1 ILE 173 HD13 -0.29 0.01 0.01 -0.04 0.88 0.57 1xwtA1 THR 174 H -0.04 0.55 -0.18 -0.55 8.28 8.06 1xwtA1 THR 174 HA 0.02 -0.00 0.48 -0.75 4.39 4.14 1xwtA1 THR 174 HB 0.08 0.14 0.16 -0.04 4.32 4.65 1xwtA1 THR 174 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 1xwtA1 MET 175 H -0.02 0.51 -0.18 -0.55 8.47 8.22 1xwtA1 MET 175 HA 0.08 0.06 0.46 -0.75 4.52 4.36 1xwtA1 MET 175 HB2 -0.04 0.09 0.11 -0.04 2.15 2.27 1xwtA1 MET 175 HB3 -0.12 0.09 0.17 -0.04 2.03 2.13 1xwtA1 MET 175 HG2 -0.02 -0.07 -0.01 -0.04 2.63 2.49 1xwtA1 MET 175 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.42 1xwtA1 MET 175 HE3 -0.26 0.00 -0.07 -0.04 2.10 1.73 1xwtA1 LEU 176 H -0.13 0.63 -0.08 -0.55 8.37 8.24 1xwtA1 LEU 176 HA -0.05 -0.01 0.44 -0.75 4.35 3.98 1xwtA1 LEU 176 HB2 -0.08 0.10 0.16 -0.04 1.64 1.78 1xwtA1 LEU 176 HB3 0.13 -0.07 -0.02 -0.04 1.64 1.64 1xwtA1 LEU 176 HG -0.50 0.19 0.03 -0.04 1.64 1.33 1xwtA1 LEU 176 HD13 -0.49 -0.02 -0.07 -0.04 0.93 0.32 1xwtA1 LEU 176 HD23 -1.63 -0.02 -0.03 -0.04 0.89 -0.84 1xwtA1 ASN 177 H 0.03 0.56 -0.19 -0.55 8.53 8.38 1xwtA1 ASN 177 HA 0.05 -0.03 0.43 -0.75 4.76 4.46 1xwtA1 ASN 177 HB2 0.03 0.00 0.17 -0.04 2.88 3.04 1xwtA1 ASN 177 HB3 0.02 0.00 0.01 -0.04 2.79 2.77 1xwtA1 ASN 177 HD21 0.01 -0.10 -0.03 -0.04 7.03 6.87 1xwtA1 ASN 177 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1xwtA1 THR 178 H 0.07 0.55 -0.16 -0.55 8.28 8.19 1xwtA1 THR 178 HA 0.06 0.05 0.45 -0.75 4.39 4.20 1xwtA1 THR 178 HB 0.12 0.09 0.17 -0.04 4.32 4.66 1xwtA1 THR 178 HG23 0.14 0.04 -0.22 -0.04 1.22 1.14 1xwtA1 ILE 179 H 0.13 0.55 -0.17 -0.55 8.25 8.22 1xwtA1 ILE 179 HA 0.14 -0.01 0.33 -0.75 4.18 3.89 1xwtA1 ILE 179 HB 0.36 0.11 0.13 -0.04 1.89 2.45 1xwtA1 ILE 179 HG12 0.17 -0.08 -0.07 -0.04 1.49 1.46 1xwtA1 ILE 179 HG13 0.13 0.19 0.01 -0.04 1.21 1.49 1xwtA1 ILE 179 HG23 0.38 -0.02 -0.19 -0.04 0.93 1.06 1xwtA1 ILE 179 HD13 0.09 -0.01 -0.23 -0.04 0.88 0.69 1xwtA1 LYS 180 H 0.19 0.60 -0.13 -0.55 8.42 8.52 1xwtA1 LYS 180 HA 0.01 -0.05 0.29 -0.75 4.32 3.82 1xwtA1 LYS 180 HB2 -0.16 -0.01 0.08 -0.04 1.87 1.74 1xwtA1 LYS 180 HB3 -0.09 0.12 0.14 -0.04 1.79 1.92 1xwtA1 LYS 180 HG2 -0.32 0.04 -0.20 -0.04 1.46 0.93 1xwtA1 LYS 180 HG3 -0.79 -0.07 -0.02 -0.04 1.46 0.54 1xwtA1 LYS 180 HD2 -0.98 -0.02 -0.04 -0.04 1.69 0.60 1xwtA1 LYS 180 HD3 -0.36 0.01 -0.04 -0.04 1.68 1.26 1xwtA1 LYS 180 HE2 -0.46 0.02 -0.06 -0.04 2.99 2.45 1xwtA1 LYS 180 HE3 -1.51 -0.02 -0.05 -0.04 2.99 1.37 1xwtA1 ASN 181 H 0.01 0.54 -0.21 -0.55 8.53 8.32 1xwtA1 ASN 181 HA -0.04 0.05 0.50 -0.75 4.76 4.52 1xwtA1 ASN 181 HB2 0.00 0.11 0.09 -0.04 2.88 3.04 1xwtA1 ASN 181 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1xwtA1 ASN 181 HD21 -0.03 -0.12 -0.01 -0.04 7.03 6.83 1xwtA1 ASN 181 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.65 1xwtA1 LYS 182 H 0.03 0.41 -0.08 -0.55 8.42 8.23 1xwtA1 LYS 182 HA -0.02 0.17 0.96 -0.75 4.32 4.67 1xwtA1 LYS 182 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 1xwtA1 LYS 182 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1xwtA1 LYS 182 HG2 0.02 -0.11 -0.08 -0.04 1.46 1.25 1xwtA1 LYS 182 HG3 0.02 0.11 -0.06 -0.04 1.46 1.50 1xwtA1 LYS 182 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1xwtA1 LYS 182 HD3 -0.02 0.05 -0.16 -0.04 1.68 1.51 1xwtA1 LYS 182 HE2 0.01 -0.12 -0.07 -0.04 2.99 2.77 1xwtA1 LYS 182 HE3 0.01 0.16 0.03 -0.04 2.99 3.15 1xwtA1 LEU 183 H 0.05 0.48 0.09 -0.55 8.37 8.44 1xwtA1 LEU 183 HA 0.01 0.18 0.84 -0.75 4.35 4.63 1xwtA1 LEU 183 HB2 0.11 0.02 0.14 -0.04 1.64 1.87 1xwtA1 LEU 183 HB3 0.07 -0.10 0.18 -0.04 1.64 1.75 1xwtA1 LEU 183 HG 0.07 0.09 -0.22 -0.04 1.64 1.54 1xwtA1 LEU 183 HD13 0.10 -0.05 -0.03 -0.04 0.93 0.91 1xwtA1 LEU 183 HD23 0.02 0.06 -0.16 -0.04 0.89 0.77 1xwtA1 MET 184 H 0.03 0.27 -0.09 -0.55 8.47 8.12 1xwtA1 MET 184 HA 0.04 0.17 0.79 -0.75 4.52 4.76 1xwtA1 MET 184 HB2 0.04 0.00 0.05 -0.04 2.15 2.20 1xwtA1 MET 184 HB3 0.03 0.00 -0.17 -0.04 2.03 1.85 1xwtA1 MET 184 HG2 0.12 0.00 -0.47 -0.04 2.63 2.24 1xwtA1 MET 184 HG3 0.09 0.00 -0.22 -0.04 2.56 2.39 1xwtA1 MET 184 HE3 0.10 -0.00 -0.18 -0.04 2.10 1.98 1xwtA1 GLU 185 H 0.01 0.73 0.14 -0.55 8.60 8.94 1xwtA1 GLU 185 HA -0.00 0.17 0.68 -0.75 4.29 4.38 1xwtA1 GLU 185 HB2 0.00 0.10 0.01 -0.04 2.09 2.16 1xwtA1 GLU 185 HB3 0.01 -0.00 0.11 -0.04 1.99 2.06 1xwtA1 GLU 185 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 1xwtA1 GLU 185 HG3 -0.01 0.05 0.07 -0.04 2.34 2.42 1xwtA1 ASN 186 H -0.01 0.21 0.04 -0.55 8.53 8.23 1xwtA1 ASN 186 HA -0.02 0.04 0.31 -0.75 4.76 4.33 1xwtA1 ASN 186 HB2 -0.02 0.09 -0.13 -0.04 2.88 2.78 1xwtA1 ASN 186 HB3 -0.03 0.03 0.16 -0.04 2.79 2.91 1xwtA1 ASN 186 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1xwtA1 ASN 186 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.60 1xwtA1 GLN 187 H -0.03 0.06 -0.37 -0.55 8.47 7.58 1xwtA1 GLN 187 HA -0.17 -0.00 0.14 -0.75 4.36 3.57 1xwtA1 GLN 187 HB2 -0.15 0.22 -0.22 -0.04 2.15 1.95 1xwtA1 GLN 187 HB3 -0.32 -0.04 0.08 -0.04 2.02 1.71 1xwtA1 GLN 187 HG2 -0.65 0.01 -0.05 -0.04 2.40 1.68 1xwtA1 GLN 187 HG3 -0.12 -0.09 -0.21 -0.04 2.39 1.93 1xwtA1 GLN 187 HE21 -0.26 -0.01 0.00 -0.04 6.97 6.66 1xwtA1 GLN 187 HE22 -0.93 -0.00 0.02 -0.04 7.69 6.74 1xwtA1 ILE 188 H -0.03 0.41 -0.45 -0.55 8.25 7.64 1xwtA1 ILE 188 HA 0.00 0.10 0.78 -0.75 4.18 4.31 1xwtA1 ILE 188 HB 0.03 0.04 0.03 -0.04 1.89 1.95 1xwtA1 ILE 188 HG12 -0.02 0.11 -0.35 -0.04 1.49 1.19 1xwtA1 ILE 188 HG13 0.00 0.00 -0.05 -0.04 1.21 1.12 1xwtA1 ILE 188 HG23 0.18 0.00 -0.15 -0.04 0.93 0.92 1xwtA1 ILE 188 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.79 1xwtA1 ILE 189 H -0.06 0.10 0.03 -0.55 8.25 7.77 1xwtA1 ILE 189 HA 0.07 0.17 0.46 -0.75 4.18 4.13 1xwtA1 ILE 189 HB 0.05 -0.03 0.05 -0.04 1.89 1.91 1xwtA1 ILE 189 HG12 0.18 -0.07 -0.09 -0.04 1.49 1.46 1xwtA1 ILE 189 HG13 0.19 0.19 -0.07 -0.04 1.21 1.49 1xwtA1 ILE 189 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1xwtA1 ILE 189 HD13 0.17 0.03 -0.00 -0.04 0.88 1.04 1xwtA1 ARG 190 H 0.09 0.69 0.30 -0.55 8.46 8.99 1xwtA1 ARG 190 HA 0.09 0.20 0.66 -0.75 4.34 4.54 1xwtA1 ARG 190 HB2 0.04 0.03 -0.10 -0.04 1.90 1.83 1xwtA1 ARG 190 HB3 0.03 -0.10 -0.22 -0.04 1.80 1.47 1xwtA1 ARG 190 HG2 0.02 0.00 -0.10 -0.04 1.67 1.55 1xwtA1 ARG 190 HG3 0.03 -0.11 -0.41 -0.04 1.67 1.14 1xwtA1 ARG 190 HD2 -0.01 -0.04 -0.35 -0.04 3.22 2.78 1xwtA1 ARG 190 HD3 -0.04 0.06 -0.27 -0.04 3.22 2.92 1xwtA1 PHE 191 H 0.18 0.48 0.17 -0.55 8.34 8.63 1xwtA1 PHE 191 HA 0.14 0.03 0.74 -0.75 4.62 4.78 1xwtA1 PHE 191 HB2 -0.14 0.00 -0.20 -0.04 3.15 2.77 1xwtA1 PHE 191 HB3 -0.10 0.00 -0.07 -0.04 3.06 2.85 1xwtA1 PHE 191 HD2 -0.24 -0.02 -0.10 -0.04 7.28 6.88 1xwtA1 PHE 191 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 1xwtA1 PHE 191 HZ 0.27 -0.05 -0.03 -0.04 7.32 7.48 1xwtA1 SER 192 H 0.05 0.27 0.05 -0.55 8.46 8.29 1xwtA1 SER 192 HA -0.13 0.27 0.71 -0.75 4.49 4.58 1xwtA1 SER 192 HB2 -0.21 0.11 -0.17 -0.04 3.95 3.63 1xwtA1 SER 192 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 1xwtA1 PRO 193 HA -0.17 0.17 0.58 -0.51 4.44 4.52 1xwtA1 PRO 193 HB2 -1.06 -0.08 -0.01 -0.04 2.28 1.09 1xwtA1 PRO 193 HB3 -0.36 0.13 0.18 -0.04 2.02 1.93 1xwtA1 PRO 193 HG2 -0.20 0.05 0.09 -0.04 2.03 1.93 1xwtA1 PRO 193 HG3 -0.13 0.21 0.13 -0.04 2.03 2.20 1xwtA1 PRO 193 HD2 -0.09 0.03 0.22 -0.04 3.68 3.81 1xwtA1 PRO 193 HD3 -0.09 0.14 0.13 -0.04 3.65 3.80 1xwtA1 TYR 194 H -0.05 -0.00 -0.44 -0.55 8.29 7.24 1xwtA1 TYR 194 HA -0.02 0.18 0.49 -0.75 4.56 4.46 1xwtA1 TYR 194 HB2 -0.06 -0.01 -0.02 -0.04 3.06 2.92 1xwtA1 TYR 194 HB3 -0.02 0.01 0.09 -0.04 2.98 3.01 1xwtA1 TYR 194 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.07 1xwtA1 TYR 194 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 1xwtA1 ILE 195 H -0.00 0.39 -0.24 -0.55 8.25 7.85 1xwtA1 ILE 195 HA 0.02 0.14 0.85 -0.75 4.18 4.44 1xwtA1 ILE 195 HB -0.01 -0.06 -0.01 -0.04 1.89 1.76 1xwtA1 ILE 195 HG12 -0.03 0.10 -0.15 -0.04 1.49 1.36 1xwtA1 ILE 195 HG13 -0.05 -0.17 -0.45 -0.04 1.21 0.51 1xwtA1 ILE 195 HG23 0.00 0.05 -0.10 -0.04 0.93 0.84 1xwtA1 ILE 195 HD13 -0.46 -0.01 -0.13 -0.04 0.88 0.24 1xwtA1 ASP 196 H 0.01 0.14 0.10 -0.55 8.40 8.10 1xwtA1 ASP 196 HA -0.00 0.21 0.83 -0.75 4.63 4.92 1xwtA1 ASP 196 HB2 0.00 0.01 0.04 -0.04 2.71 2.73 1xwtA1 ASP 196 HB3 -0.00 -0.08 0.10 -0.04 2.70 2.68 1xwtA1 ASN 197 H -0.00 0.14 0.13 -0.55 8.53 8.25 1xwtA1 ASN 197 HA -0.01 -0.01 0.33 -0.75 4.76 4.31 1xwtA1 ASN 197 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 1xwtA1 ASN 197 HB3 -0.01 0.18 0.12 -0.04 2.79 3.04 1xwtA1 ASN 197 HD21 -0.02 -0.04 0.08 -0.04 7.03 7.01 1xwtA1 ASN 197 HD22 -0.01 0.07 0.07 -0.04 7.74 7.83 1xwtA1 LEU 198 H 0.00 0.17 -0.17 -0.55 8.37 7.82 1xwtA1 LEU 198 HA -0.06 0.26 0.86 -0.75 4.35 4.66 1xwtA1 LEU 198 HB2 -0.03 0.15 -0.43 -0.04 1.64 1.29 1xwtA1 LEU 198 HB3 0.01 -0.04 -0.14 -0.04 1.64 1.43 1xwtA1 LEU 198 HG -0.14 -0.03 -0.23 -0.04 1.64 1.19 1xwtA1 LEU 198 HD13 -0.20 0.04 -0.02 -0.04 0.93 0.71 1xwtA1 LEU 198 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 1xwtA1 THR 199 H -0.09 0.76 0.28 -0.55 8.28 8.69 1xwtA1 THR 199 HA 0.07 0.06 0.66 -0.75 4.39 4.43 1xwtA1 THR 199 HB 0.08 -0.00 -0.25 -0.04 4.32 4.11 1xwtA1 THR 199 HG23 -0.03 0.01 -0.33 -0.04 1.22 0.83 1xwtA1 ASP 200 H -0.07 0.24 -0.01 -0.55 8.40 8.02 1xwtA1 ASP 200 HA -0.28 0.39 0.95 -0.75 4.63 4.94 1xwtA1 ASP 200 HB2 -0.29 0.02 0.05 -0.04 2.71 2.46 1xwtA1 ASP 200 HB3 -1.25 -0.07 0.14 -0.04 2.70 1.48 1xwtA1 PRO 201 HA -0.00 0.06 0.38 -0.51 4.44 4.36 1xwtA1 PRO 201 HB2 -0.12 0.03 -0.02 -0.04 2.28 2.13 1xwtA1 PRO 201 HB3 -0.30 0.02 0.02 -0.04 2.02 1.72 1xwtA1 PRO 201 HG2 -0.76 0.11 -0.08 -0.04 2.03 1.26 1xwtA1 PRO 201 HG3 -0.71 0.02 -0.11 -0.04 2.03 1.19 1xwtA1 PRO 201 HD2 -0.20 0.40 0.01 -0.04 3.68 3.85 1xwtA1 PRO 201 HD3 -0.28 0.11 -0.10 -0.04 3.65 3.33 1xwtA1 SER 202 H 0.05 0.15 -0.40 -0.55 8.46 7.72 1xwtA1 SER 202 HA 0.21 0.10 0.27 -0.75 4.49 4.31 1xwtA1 SER 202 HB2 0.28 0.00 0.02 -0.04 3.95 4.21 1xwtA1 SER 202 HB3 0.18 0.02 -0.17 -0.04 3.93 3.92 1xwtA1 TYR 203 H 0.25 0.56 -0.41 -0.55 8.29 8.15 1xwtA1 TYR 203 HA 0.19 0.05 0.57 -0.75 4.56 4.62 1xwtA1 TYR 203 HB2 0.10 0.16 -0.00 -0.04 3.06 3.28 1xwtA1 TYR 203 HB3 0.10 -0.05 0.02 -0.04 2.98 3.01 1xwtA1 TYR 203 HD2 0.16 0.11 -0.25 -0.04 7.15 7.12 1xwtA1 TYR 203 HE2 0.10 0.10 0.05 -0.04 6.85 7.06 1xwtA1 HIS 204 H 0.35 0.48 -0.33 -0.55 8.41 8.36 1xwtA1 HIS 204 HA 0.29 -0.00 0.49 -0.75 4.63 4.66 1xwtA1 HIS 204 HB2 0.12 0.23 0.20 -0.04 3.26 3.78 1xwtA1 HIS 204 HB3 0.16 -0.04 -0.01 -0.04 3.20 3.26 1xwtA1 HIS 204 HD2 0.06 0.07 -0.11 -0.04 6.97 6.95 1xwtA1 HIS 204 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 1xwtA1 ILE 205 H -0.09 0.21 0.02 -0.55 8.25 7.83 1xwtA1 ILE 205 HA -0.17 0.25 0.81 -0.75 4.18 4.32 1xwtA1 ILE 205 HB -0.92 -0.05 0.12 -0.04 1.89 1.00 1xwtA1 ILE 205 HG12 -0.21 0.10 -0.23 -0.04 1.49 1.11 1xwtA1 ILE 205 HG13 -0.12 0.02 -0.69 -0.04 1.21 0.38 1xwtA1 ILE 205 HG23 -1.14 -0.04 -0.02 -0.04 0.93 -0.32 1xwtA1 ILE 205 HD13 -0.42 -0.00 -0.09 -0.04 0.88 0.33 1xwtA1 PRO 206 HA 0.23 0.06 0.32 -0.51 4.44 4.53 1xwtA1 PRO 206 HB2 0.22 0.04 0.05 -0.04 2.28 2.56 1xwtA1 PRO 206 HB3 0.26 0.15 0.12 -0.04 2.02 2.51 1xwtA1 PRO 206 HG2 0.32 0.08 -0.06 -0.04 2.03 2.33 1xwtA1 PRO 206 HG3 0.28 0.00 -0.16 -0.04 2.03 2.11 1xwtA1 PRO 206 HD2 0.12 0.15 0.07 -0.04 3.68 3.97 1xwtA1 PRO 206 HD3 0.16 0.29 -0.42 -0.04 3.65 3.63 1xwtA1 ALA 207 H -0.01 0.17 -0.20 -0.55 8.40 7.82 1xwtA1 ALA 207 HA 0.18 0.07 0.34 -0.75 4.34 4.18 1xwtA1 ALA 207 HB3 0.17 0.04 -0.02 -0.04 1.41 1.55 1xwtA1 PHE 208 H -0.27 0.28 -0.29 -0.55 8.34 7.52 1xwtA1 PHE 208 HA -0.60 0.05 0.44 -0.75 4.62 3.76 1xwtA1 PHE 208 HB2 -0.86 0.20 0.12 -0.04 3.15 2.56 1xwtA1 PHE 208 HB3 -1.09 -0.01 -0.05 -0.04 3.06 1.87 1xwtA1 PHE 208 HD2 -0.50 -0.04 -0.12 -0.04 7.28 6.58 1xwtA1 PHE 208 HE2 -1.06 0.01 -0.10 -0.04 7.38 6.19 1xwtA1 PHE 208 HZ -0.57 0.01 -0.06 -0.04 7.32 6.67 1xwtA1 TYR 209 H -0.53 0.35 -0.18 -0.55 8.29 7.39 1xwtA1 TYR 209 HA -0.25 0.01 0.43 -0.75 4.56 4.01 1xwtA1 TYR 209 HB2 0.19 0.07 0.09 -0.04 3.06 3.37 1xwtA1 TYR 209 HB3 0.47 0.04 0.09 -0.04 2.98 3.54 1xwtA1 TYR 209 HD2 0.22 -0.01 -0.07 -0.04 7.15 7.25 1xwtA1 TYR 209 HE2 0.21 -0.02 -0.09 -0.04 6.85 6.90 1xwtA1 ASP 210 H 0.18 0.36 -0.11 -0.55 8.40 8.28 1xwtA1 ASP 210 HA 0.27 0.03 0.47 -0.75 4.63 4.64 1xwtA1 ASP 210 HB2 0.29 0.08 0.12 -0.04 2.71 3.15 1xwtA1 ASP 210 HB3 0.35 0.01 -0.04 -0.04 2.70 2.98 1xwtA1 TYR 211 H 0.14 0.51 -0.20 -0.55 8.29 8.18 1xwtA1 TYR 211 HA 0.17 0.04 0.44 -0.75 4.56 4.45 1xwtA1 TYR 211 HB2 -0.68 0.00 0.05 -0.04 3.06 2.40 1xwtA1 TYR 211 HB3 -0.48 0.12 0.17 -0.04 2.98 2.74 1xwtA1 TYR 211 HD2 -0.21 0.01 -0.09 -0.04 7.15 6.82 1xwtA1 TYR 211 HE2 -0.22 0.01 -0.27 -0.04 6.85 6.33 1xwtA1 PHE 212 H -0.14 0.60 -0.10 -0.55 8.34 8.14 1xwtA1 PHE 212 HA -0.35 0.00 0.33 -0.75 4.62 3.85 1xwtA1 PHE 212 HB2 -0.44 0.13 0.15 -0.04 3.15 2.95 1xwtA1 PHE 212 HB3 -1.14 -0.08 -0.03 -0.04 3.06 1.77 1xwtA1 PHE 212 HD2 -0.72 -0.03 -0.07 -0.04 7.28 6.41 1xwtA1 PHE 212 HE2 -0.03 -0.04 -0.11 -0.04 7.38 7.16 1xwtA1 PHE 212 HZ -0.05 0.12 0.03 -0.04 7.32 7.37 1xwtA1 ALA 213 H 0.24 0.54 -0.24 -0.55 8.40 8.40 1xwtA1 ALA 213 HA 0.33 -0.05 0.39 -0.75 4.34 4.25 1xwtA1 ALA 213 HB3 0.28 0.02 0.09 -0.04 1.41 1.76 1xwtA1 ASN 214 H 0.15 0.41 -0.34 -0.55 8.53 8.20 1xwtA1 ASN 214 HA 0.10 0.06 0.57 -0.75 4.76 4.73 1xwtA1 ASN 214 HB2 0.23 0.09 0.09 -0.04 2.88 3.26 1xwtA1 ASN 214 HB3 0.16 -0.06 0.12 -0.04 2.79 2.97 1xwtA1 ASN 214 HD21 0.09 -0.06 -0.04 -0.04 7.03 6.97 1xwtA1 ASN 214 HD22 0.25 -0.01 -0.04 -0.04 7.74 7.90 1xwtA1 ASN 215 H 0.02 0.42 -0.46 -0.55 8.53 7.96 1xwtA1 ASN 215 HA 0.31 0.13 0.87 -0.75 4.76 5.32 1xwtA1 ASN 215 HB2 -0.23 0.11 0.05 -0.04 2.88 2.77 1xwtA1 ASN 215 HB3 0.08 -0.12 0.14 -0.04 2.79 2.84 1xwtA1 ASN 215 HD21 -0.27 -0.08 -0.11 -0.04 7.03 6.53 1xwtA1 ASN 215 HD22 -0.53 0.53 -0.08 -0.04 7.74 7.62 1xwtA1 VAL 216 H 0.03 0.32 -0.10 -0.55 8.24 7.94 1xwtA1 VAL 216 HA 0.07 0.08 0.77 -0.75 4.13 4.30 1xwtA1 VAL 216 HB 0.09 -0.22 0.05 -0.04 2.12 2.00 1xwtA1 VAL 216 HG13 0.08 0.05 -0.09 -0.04 0.97 0.97 1xwtA1 VAL 216 HG23 0.19 0.05 -0.23 -0.04 0.95 0.91 1xwtA1 THR 217 H -0.00 0.02 0.11 -0.55 8.28 7.86 1xwtA1 THR 217 HA -0.31 0.26 0.58 -0.75 4.39 4.17 1xwtA1 THR 217 HB -0.11 -0.01 0.02 -0.04 4.32 4.18 1xwtA1 THR 217 HG23 -0.34 0.02 -0.16 -0.04 1.22 0.70 1xwtA1 ASN 218 H 0.01 -0.01 0.08 -0.55 8.53 8.06 1xwtA1 ASN 218 HA -0.01 0.17 0.34 -0.75 4.76 4.51 1xwtA1 ASN 218 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 1xwtA1 ASN 218 HB3 0.01 0.07 0.08 -0.04 2.79 2.91 1xwtA1 ASN 218 HD21 0.04 0.08 0.03 -0.04 7.03 7.14 1xwtA1 ASN 218 HD22 0.03 -0.01 0.10 -0.04 7.74 7.82 1xwtA1 GLN 219 H 0.01 0.18 0.18 -0.55 8.47 8.30 1xwtA1 GLN 219 HA 0.03 0.16 0.32 -0.75 4.36 4.11 1xwtA1 GLN 219 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 1xwtA1 GLN 219 HB3 0.02 -0.04 0.15 -0.04 2.02 2.10 1xwtA1 GLN 219 HG2 0.03 -0.02 -0.19 -0.04 2.40 2.17 1xwtA1 GLN 219 HG3 0.02 0.04 0.04 -0.04 2.39 2.46 1xwtA1 GLN 219 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1xwtA1 GLN 219 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1xwtA1 ALA 220 H 0.02 0.09 -0.08 -0.55 8.40 7.88 1xwtA1 ALA 220 HA 0.03 0.11 0.36 -0.75 4.34 4.09 1xwtA1 ALA 220 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1xwtA1 ASP 221 H 0.05 0.08 -0.30 -0.55 8.40 7.68 1xwtA1 ASP 221 HA 0.05 0.07 0.36 -0.75 4.63 4.36 1xwtA1 ASP 221 HB2 0.11 0.02 0.05 -0.04 2.71 2.84 1xwtA1 ASP 221 HB3 0.24 0.00 -0.02 -0.04 2.70 2.88 1xwtA1 LYS 222 H 0.11 0.44 -0.16 -0.55 8.42 8.25 1xwtA1 LYS 222 HA 0.24 0.10 0.52 -0.75 4.32 4.42 1xwtA1 LYS 222 HB2 0.08 0.00 0.10 -0.04 1.87 2.01 1xwtA1 LYS 222 HB3 0.10 0.00 -0.03 -0.04 1.79 1.82 1xwtA1 LYS 222 HG2 0.07 0.31 0.02 -0.04 1.46 1.83 1xwtA1 LYS 222 HG3 0.04 0.03 -0.29 -0.04 1.46 1.20 1xwtA1 LYS 222 HD2 0.02 -0.13 -0.10 -0.04 1.69 1.43 1xwtA1 LYS 222 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1xwtA1 LYS 222 HE2 -0.09 0.07 -0.08 -0.04 2.99 2.85 1xwtA1 LYS 222 HE3 -0.05 -0.13 -0.01 -0.04 2.99 2.76 1xwtA1 ASN 223 H 0.09 0.54 -0.12 -0.55 8.53 8.49 1xwtA1 ASN 223 HA 0.08 0.03 0.47 -0.75 4.76 4.58 1xwtA1 ASN 223 HB2 0.05 0.10 0.16 -0.04 2.88 3.15 1xwtA1 ASN 223 HB3 0.04 -0.03 0.01 -0.04 2.79 2.76 1xwtA1 ASN 223 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.97 1xwtA1 ASN 223 HD22 0.05 0.38 0.06 -0.04 7.74 8.18 1xwtA1 TYR 224 H 0.13 0.52 -0.10 -0.55 8.29 8.30 1xwtA1 TYR 224 HA -0.13 0.00 0.41 -0.75 4.56 4.09 1xwtA1 TYR 224 HB2 -0.18 0.03 0.10 -0.04 3.06 2.96 1xwtA1 TYR 224 HB3 -0.30 0.08 0.17 -0.04 2.98 2.89 1xwtA1 TYR 224 HD2 -1.09 0.02 -0.11 -0.04 7.15 5.92 1xwtA1 TYR 224 HE2 -1.07 -0.00 -0.08 -0.04 6.85 5.66 1xwtA1 TRP 225 H 0.27 0.56 -0.15 -0.55 7.97 8.10 1xwtA1 TRP 225 HA 0.05 -0.00 0.41 -0.75 4.62 4.32 1xwtA1 TRP 225 HB2 0.21 0.10 0.11 -0.04 3.23 3.61 1xwtA1 TRP 225 HB3 0.29 0.14 0.10 -0.04 3.23 3.72 1xwtA1 TRP 225 HD1 0.18 0.11 -0.11 -0.04 7.22 7.36 1xwtA1 TRP 225 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 1xwtA1 TRP 225 HE3 0.29 -0.06 0.05 -0.04 7.59 7.82 1xwtA1 TRP 225 HZ2 0.05 0.12 -0.01 -0.04 7.44 7.56 1xwtA1 TRP 225 HZ3 0.21 -0.01 -0.07 -0.04 7.13 7.22 1xwtA1 TRP 225 HH2 0.20 -0.01 -0.09 -0.04 7.19 7.26 1xwtA1 ARG 226 H 0.22 0.52 -0.14 -0.55 8.46 8.50 1xwtA1 ARG 226 HA 0.20 0.00 0.49 -0.75 4.34 4.28 1xwtA1 ARG 226 HB2 0.10 0.10 0.18 -0.04 1.90 2.24 1xwtA1 ARG 226 HB3 0.10 -0.06 0.03 -0.04 1.80 1.84 1xwtA1 GLN 227 H -0.02 0.60 -0.16 -0.55 8.47 8.35 1xwtA1 GLN 227 HA -0.02 -0.01 0.51 -0.75 4.36 4.09 1xwtA1 GLN 227 HB2 -0.22 0.18 0.18 -0.04 2.15 2.25 1xwtA1 GLN 227 HB3 -0.13 -0.05 0.03 -0.04 2.02 1.83 1xwtA1 GLN 227 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.28 1xwtA1 GLN 227 HG3 -0.02 0.01 0.05 -0.04 2.39 2.40 1xwtA1 GLN 227 HE21 0.00 -0.06 -0.09 -0.04 6.97 6.78 1xwtA1 GLN 227 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1xwtA1 VAL 228 H -0.23 0.50 -0.07 -0.55 8.24 7.89 1xwtA1 VAL 228 HA -0.22 0.18 0.50 -0.75 4.13 3.82 1xwtA1 VAL 228 HB 0.01 0.11 0.19 -0.04 2.12 2.38 1xwtA1 VAL 228 HG13 -0.61 0.00 -0.08 -0.04 0.97 0.24 1xwtA1 VAL 228 HG23 -0.82 0.06 0.02 -0.04 0.95 0.16 1xwtA1 ALA 229 H 0.17 0.52 -0.26 -0.55 8.40 8.28 1xwtA1 ALA 229 HA 0.44 -0.06 0.42 -0.75 4.34 4.39 1xwtA1 ALA 229 HB3 0.26 0.03 0.08 -0.04 1.41 1.74 1xwtA1 THR 230 H 0.08 0.54 -0.05 -0.55 8.28 8.29 1xwtA1 THR 230 HA 0.07 -0.01 0.48 -0.75 4.39 4.18 1xwtA1 THR 230 HB 0.02 0.10 0.18 -0.04 4.32 4.58 1xwtA1 THR 230 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1xwtA1 LYS 231 H -0.01 0.72 -0.06 -0.55 8.42 8.52 1xwtA1 LYS 231 HA -0.03 -0.02 0.47 -0.75 4.32 3.98 1xwtA1 LYS 231 HB2 -0.06 0.17 0.17 -0.04 1.87 2.11 1xwtA1 LYS 231 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.71 1xwtA1 LYS 231 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.33 1xwtA1 LYS 231 HG3 -0.05 0.02 0.06 -0.04 1.46 1.44 1xwtA1 LYS 231 HD2 -0.12 -0.02 -0.09 -0.04 1.69 1.42 1xwtA1 LYS 231 HD3 -0.07 0.12 -0.01 -0.04 1.68 1.67 1xwtA1 LYS 231 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 1xwtA1 LYS 231 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 1xwtA1 SER 232 H 0.09 0.53 -0.28 -0.55 8.46 8.26 1xwtA1 SER 232 HA 0.22 0.02 0.51 -0.75 4.49 4.48 1xwtA1 SER 232 HB2 0.29 0.09 0.11 -0.04 3.95 4.40 1xwtA1 SER 232 HB3 0.36 0.09 0.18 -0.04 3.93 4.52 1xwtA1 ARG 233 H 0.08 0.59 0.01 -0.55 8.46 8.59 1xwtA1 ARG 233 HA -0.18 -0.01 0.47 -0.75 4.34 3.86 1xwtA1 ARG 233 HB2 -0.01 0.14 0.16 -0.04 1.90 2.16 1xwtA1 ARG 233 HB3 -0.15 -0.07 0.05 -0.04 1.80 1.58 1xwtA1 ARG 233 HG2 0.36 -0.08 0.04 -0.04 1.67 1.95 1xwtA1 ARG 233 HG3 0.20 0.22 0.11 -0.04 1.67 2.16 1xwtA1 ARG 233 HD2 0.25 0.02 -0.02 -0.04 3.22 3.43 1xwtA1 ARG 233 HD3 0.54 -0.04 -0.01 -0.04 3.22 3.67 1xwtA1 THR 234 H -0.11 0.55 -0.19 -0.55 8.28 7.98 1xwtA1 THR 234 HA -0.26 -0.03 0.47 -0.75 4.39 3.81 1xwtA1 THR 234 HB -0.09 0.14 0.16 -0.04 4.32 4.49 1xwtA1 THR 234 HG23 -0.10 -0.01 -0.07 -0.04 1.22 1.00 1xwtA1 LEU 235 H -0.13 0.58 -0.13 -0.55 8.37 8.14 1xwtA1 LEU 235 HA -0.15 0.04 0.35 -0.75 4.35 3.84 1xwtA1 LEU 235 HB2 -0.12 0.10 0.12 -0.04 1.64 1.70 1xwtA1 LEU 235 HB3 -0.29 0.07 0.19 -0.04 1.64 1.57 1xwtA1 LEU 235 HG -0.32 -0.03 -0.07 -0.04 1.64 1.17 1xwtA1 LEU 235 HD13 -0.69 -0.02 -0.30 -0.04 0.93 -0.13 1xwtA1 LEU 235 HD23 -0.15 0.04 -0.10 -0.04 0.89 0.64 1xwtA1 LEU 236 H -0.24 0.64 -0.10 -0.55 8.37 8.13 1xwtA1 LEU 236 HA -0.06 0.00 0.44 -0.75 4.35 3.99 1xwtA1 LEU 236 HB2 -0.28 0.06 0.14 -0.04 1.64 1.52 1xwtA1 LEU 236 HB3 0.28 -0.06 0.01 -0.04 1.64 1.84 1xwtA1 LEU 236 HG -0.05 0.08 0.05 -0.04 1.64 1.68 1xwtA1 LEU 236 HD13 0.32 0.01 -0.06 -0.04 0.93 1.16 1xwtA1 LEU 236 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 1xwtA1 LYS 237 H -0.61 0.72 -0.09 -0.55 8.42 7.88 1xwtA1 LYS 237 HA -0.22 -0.04 0.41 -0.75 4.32 3.71 1xwtA1 LYS 237 HB2 -0.42 0.13 0.18 -0.04 1.87 1.72 1xwtA1 LYS 237 HB3 -0.27 -0.06 -0.02 -0.04 1.79 1.40 1xwtA1 LYS 237 HG2 -1.09 -0.13 0.02 -0.04 1.46 0.22 1xwtA1 LYS 237 HG3 -1.77 0.20 0.05 -0.04 1.46 -0.11 1xwtA1 LYS 237 HD2 -0.33 0.04 -0.03 -0.04 1.69 1.33 1xwtA1 LYS 237 HD3 -0.32 -0.10 -0.01 -0.04 1.68 1.21 1xwtA1 LYS 237 HE2 -0.74 -0.07 -0.06 -0.04 2.99 2.07 1xwtA1 LYS 237 HE3 -0.50 0.04 -0.30 -0.04 2.99 2.19 1xwtA1 ASN 238 H -0.17 0.70 -0.16 -0.55 8.53 8.35 1xwtA1 ASN 238 HA -0.07 -0.03 0.45 -0.75 4.76 4.36 1xwtA1 ASN 238 HB2 -0.10 0.09 0.06 -0.04 2.88 2.89 1xwtA1 ASN 238 HB3 -0.07 0.15 0.03 -0.04 2.79 2.87 1xwtA1 ASN 238 HD21 -0.08 -0.11 -0.04 -0.04 7.03 6.77 1xwtA1 ASN 238 HD22 -0.08 0.00 -0.12 -0.04 7.74 7.51 1xwtA1 HIS 239 H -0.02 0.61 -0.08 -0.55 8.41 8.37 1xwtA1 HIS 239 HA -0.18 0.26 0.52 -0.75 4.63 4.48 1xwtA1 HIS 239 HB2 -0.22 0.02 0.13 -0.04 3.26 3.16 1xwtA1 HIS 239 HB3 -0.28 0.02 0.17 -0.04 3.20 3.06 1xwtA1 HIS 239 HD2 -0.62 -0.01 -0.07 -0.04 6.97 6.23 1xwtA1 HIS 239 HE1 -0.23 0.02 -0.04 -0.04 7.75 7.46 1xwtA1 PHE 240 H 0.09 0.64 -0.12 -0.55 8.34 8.40 1xwtA1 PHE 240 HA -0.10 -0.00 0.32 -0.75 4.62 4.08 1xwtA1 PHE 240 HB2 0.06 0.13 0.13 -0.04 3.15 3.43 1xwtA1 PHE 240 HB3 0.05 -0.05 -0.02 -0.04 3.06 3.00 1xwtA1 PHE 240 HD2 0.09 0.10 -0.04 -0.04 7.28 7.39 1xwtA1 PHE 240 HE2 0.13 0.04 -0.05 -0.04 7.38 7.45 1xwtA1 PHE 240 HZ 0.13 -0.09 -0.12 -0.04 7.32 7.20 1xwtA1 THR 241 H 0.03 0.53 -0.18 -0.55 8.28 8.11 1xwtA1 THR 241 HA 0.01 -0.03 0.52 -0.75 4.39 4.14 1xwtA1 THR 241 HB -0.04 0.18 0.19 -0.04 4.32 4.61 1xwtA1 THR 241 HG23 -0.03 -0.03 -0.07 -0.04 1.22 1.05 1xwtA1 LYS 242 H -0.11 0.53 -0.16 -0.55 8.42 8.13 1xwtA1 LYS 242 HA -0.08 0.01 0.38 -0.75 4.32 3.88 1xwtA1 LYS 242 HB2 -0.19 0.19 0.16 -0.04 1.87 1.99 1xwtA1 LYS 242 HB3 -0.11 -0.11 0.07 -0.04 1.79 1.60 1xwtA1 LYS 242 HG2 -0.06 -0.08 -0.02 -0.04 1.46 1.27 1xwtA1 LYS 242 HG3 -0.07 0.18 0.04 -0.04 1.46 1.57 1xwtA1 LYS 242 HD2 -0.05 0.01 -0.50 -0.04 1.69 1.10 1xwtA1 LYS 242 HD3 -0.05 -0.13 -0.19 -0.04 1.68 1.27 1xwtA1 LYS 242 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1xwtA1 LYS 242 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.79 1xwtA1 VAL 243 H -0.25 0.41 -0.24 -0.55 8.24 7.61 1xwtA1 VAL 243 HA -0.09 0.09 0.62 -0.75 4.13 4.00 1xwtA1 VAL 243 HB -0.17 -0.06 -0.03 -0.04 2.12 1.81 1xwtA1 VAL 243 HG13 -0.71 0.00 -0.02 -0.04 0.97 0.20 1xwtA1 VAL 243 HG23 -0.29 -0.01 -0.34 -0.04 0.95 0.28 1xwtA1 SER 244 H -0.08 0.37 -0.47 -0.55 8.46 7.74 1xwtA1 SER 244 HA -0.04 -0.10 0.41 -0.75 4.49 4.01 1xwtA1 SER 244 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1xwtA1 SER 244 HB3 -0.05 0.00 0.13 -0.04 3.93 3.97 1xwtA1 GLY 245 H -0.11 0.03 0.14 -0.55 8.43 7.95 1xwtA1 GLY 245 HA2 -0.56 -0.02 0.32 -0.51 4.01 3.25 1xwtA1 GLY 245 HA3 -0.40 0.07 0.35 -0.51 4.01 3.52 1xwtA1 SER 246 H -0.93 0.07 0.16 -0.55 8.46 7.22 1xwtA1 SER 246 HA -1.49 0.01 0.44 -0.75 4.49 2.69 1xwtA1 SER 246 HB2 -0.36 -0.02 0.13 -0.04 3.95 3.65 1xwtA1 SER 246 HB3 -0.31 0.01 0.11 -0.04 3.93 3.71 1xwtA1 PRO 247 HA -0.39 0.01 0.40 -0.51 4.44 3.95 1xwtA1 PRO 247 HB2 -0.24 -0.00 0.07 -0.04 2.28 2.07 1xwtA1 PRO 247 HB3 -0.23 0.00 0.09 -0.04 2.02 1.84 1xwtA1 PRO 247 HG2 -0.69 0.03 0.00 -0.04 2.03 1.33 1xwtA1 PRO 247 HG3 -0.23 -0.00 0.06 -0.04 2.03 1.82 1xwtA1 PRO 247 HD2 -0.19 0.21 0.31 -0.04 3.68 3.96 1xwtA1 PRO 247 HD3 -0.19 0.09 0.22 -0.04 3.65 3.72 1xwtA1 HIS 248 H -0.29 0.38 -0.00 -0.55 8.41 7.95 1xwtA1 HIS 248 HA 0.05 -0.03 0.71 -0.75 4.63 4.60 1xwtA1 HIS 248 HB2 -0.17 0.16 0.13 -0.04 3.26 3.35 1xwtA1 HIS 248 HB3 -0.11 0.05 0.14 -0.04 3.20 3.23 1xwtA1 HIS 248 HD2 -0.10 0.30 0.04 -0.04 6.97 7.16 1xwtA1 HIS 248 HE1 -0.03 -0.08 -0.03 -0.04 7.75 7.56 1xwtA1 TRP 249 H -0.55 0.64 -0.09 -0.55 7.97 7.42 1xwtA1 TRP 249 HA -0.08 -0.06 0.21 -0.75 4.62 3.94 1xwtA1 TRP 249 HB2 -0.31 0.01 -0.38 -0.04 3.23 2.50 1xwtA1 TRP 249 HB3 -0.20 -0.03 0.09 -0.04 3.23 3.05 1xwtA1 TRP 249 HD1 0.01 0.25 -0.45 -0.04 7.22 6.98 1xwtA1 TRP 249 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.13 1xwtA1 TRP 249 HE3 -0.02 0.02 -0.05 -0.04 7.59 7.49 1xwtA1 TRP 249 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.39 1xwtA1 TRP 249 HZ3 -0.05 0.00 -0.01 -0.04 7.13 7.04 1xwtA1 TRP 249 HH2 -0.03 0.00 0.01 -0.04 7.19 7.13 1xwtA1 ASN 250 H -0.06 0.78 -0.12 -0.55 8.53 8.58 1xwtA1 ASN 250 HA 0.02 0.04 0.05 -0.75 4.76 4.12 1xwtA1 ASN 250 HB2 0.10 0.22 -0.20 -0.04 2.88 2.96 1xwtA1 ASN 250 HB3 0.08 -0.10 -0.16 -0.04 2.79 2.57 1xwtA1 ASN 250 HD21 0.27 -0.07 -0.05 -0.04 7.03 7.14 1xwtA1 ASN 250 HD22 0.28 0.15 -0.18 -0.04 7.74 7.94 1xwtA1 LEU 251 H -0.16 0.32 -0.35 -0.55 8.37 7.63 1xwtA1 LEU 251 HA -0.04 0.14 0.93 -0.75 4.35 4.63 1xwtA1 LEU 251 HB2 -0.24 -0.01 0.05 -0.04 1.64 1.40 1xwtA1 LEU 251 HB3 -0.30 0.02 0.02 -0.04 1.64 1.35 1xwtA1 LEU 251 HG -0.55 0.11 -0.10 -0.04 1.64 1.06 1xwtA1 LEU 251 HD13 -0.71 -0.04 -0.07 -0.04 0.93 0.07 1xwtA1 LEU 251 HD23 -0.32 0.02 0.02 -0.04 0.89 0.56 1xwtA1 PRO 252 HA -0.17 0.11 0.46 -0.51 4.44 4.34 1xwtA1 PRO 252 HB2 0.09 0.02 -0.02 -0.04 2.28 2.33 1xwtA1 PRO 252 HB3 -0.36 0.03 0.02 -0.04 2.02 1.67 1xwtA1 PRO 252 HG2 0.35 0.03 -0.01 -0.04 2.03 2.36 1xwtA1 PRO 252 HG3 0.32 -0.05 0.03 -0.04 2.03 2.29 1xwtA1 PRO 252 HD2 0.19 0.06 0.20 -0.04 3.68 4.09 1xwtA1 PRO 252 HD3 0.27 0.21 0.16 -0.04 3.65 4.25 1xwtA1 THR 253 H 0.47 0.14 0.11 -0.55 8.28 8.45 1xwtA1 THR 253 HA 0.17 0.22 0.70 -0.75 4.39 4.73 1xwtA1 THR 253 HB 0.06 0.03 0.10 -0.04 4.32 4.47 1xwtA1 THR 253 HG23 -0.12 0.02 -0.11 -0.04 1.22 0.97 1xwtA1 PHE 254 H 0.22 0.57 0.22 -0.55 8.34 8.79 1xwtA1 PHE 254 HA -0.06 -0.18 0.45 -0.75 4.62 4.07 1xwtA1 PHE 254 HB2 -0.02 -0.12 0.16 -0.04 3.15 3.13 1xwtA1 PHE 254 HB3 -0.07 0.19 0.24 -0.04 3.06 3.38 1xwtA1 PHE 254 HD2 -0.15 0.08 -0.07 -0.04 7.28 7.10 1xwtA1 PHE 254 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.28 1xwtA1 PHE 254 HZ 0.03 -0.03 0.00 -0.04 7.32 7.28 1xwtA1 LEU 255 H -0.19 0.58 0.22 -0.55 8.37 8.42 1xwtA1 LEU 255 HA -0.48 0.25 1.14 -0.75 4.35 4.51 1xwtA1 LEU 255 HB2 -0.49 -0.06 0.15 -0.04 1.64 1.20 1xwtA1 LEU 255 HB3 -0.47 0.04 0.06 -0.04 1.64 1.23 1xwtA1 LEU 255 HG -2.29 -0.10 -0.24 -0.04 1.64 -1.04 1xwtA1 LEU 255 HD13 -0.68 -0.01 -0.04 -0.04 0.93 0.15 1xwtA1 LEU 255 HD23 -1.39 0.03 -0.05 -0.04 0.89 -0.55 1xwtA1 SER 256 H -0.26 0.67 0.35 -0.55 8.46 8.67 1xwtA1 SER 256 HA -0.13 0.17 0.75 -0.75 4.49 4.53 1xwtA1 SER 256 HB2 -0.40 0.01 -0.30 -0.04 3.95 3.22 1xwtA1 SER 256 HB3 -0.26 -0.08 -0.17 -0.04 3.93 3.38 1xwtA1 ARG 257 H -0.08 0.67 0.12 -0.55 8.46 8.62 1xwtA1 ARG 257 HA -0.06 0.32 0.65 -0.75 4.34 4.49 1xwtA1 ARG 257 HB2 -0.04 -0.12 0.08 -0.04 1.90 1.77 1xwtA1 ARG 257 HB3 -0.04 -0.09 0.16 -0.04 1.80 1.79 1xwtA1 ARG 257 HG2 -0.05 0.11 -0.03 -0.04 1.67 1.66 1xwtA1 ARG 257 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 1xwtA1 ARG 257 HD2 -0.03 0.08 0.16 -0.04 3.22 3.38 1xwtA1 ARG 257 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.10 1xwtA1 LEU 258 H -0.04 0.18 0.04 -0.55 8.37 8.01 1xwtA1 LEU 258 HA -0.04 0.16 0.25 -0.75 4.35 3.97 1xwtA1 LEU 258 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.60 1xwtA1 LEU 258 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 1xwtA1 LEU 258 HG -0.02 -0.12 -0.05 -0.04 1.64 1.41 1xwtA1 LEU 258 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.88 1xwtA1 LEU 258 HD23 0.01 0.02 -0.30 -0.04 0.89 0.58 1xwtA1 ASP 259 H -0.04 0.01 -0.33 -0.55 8.40 7.48 1xwtA1 ASP 259 HA -0.05 0.22 0.72 -0.75 4.63 4.77 1xwtA1 ASP 259 HB2 -0.04 0.06 0.12 -0.04 2.71 2.81 1xwtA1 ASP 259 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 1xwtA1 GLY 260 H -0.06 0.44 -0.44 -0.55 8.43 7.81 1xwtA1 GLY 260 HA2 -0.05 0.04 0.18 -0.51 4.01 3.67 1xwtA1 GLY 260 HA3 -0.04 0.13 0.40 -0.51 4.01 3.99 1xwtA1 SER 261 H -0.04 -0.09 -0.33 -0.55 8.46 7.46 1xwtA1 SER 261 HA -0.05 0.20 0.40 -0.75 4.49 4.29 1xwtA1 SER 261 HB2 -0.03 -0.18 0.06 -0.04 3.95 3.76 1xwtA1 SER 261 HB3 -0.02 0.14 -0.04 -0.04 3.93 3.97 1xwtA1 PRO 262 HA -0.05 0.19 0.65 -0.51 4.44 4.72 1xwtA1 PRO 262 HB2 -0.18 -0.06 -0.05 -0.04 2.28 1.95 1xwtA1 PRO 262 HB3 -0.24 0.04 0.07 -0.04 2.02 1.85 1xwtA1 PRO 262 HG2 -0.98 0.05 0.02 -0.04 2.03 1.08 1xwtA1 PRO 262 HG3 -0.42 0.05 0.08 -0.04 2.03 1.70 1xwtA1 PRO 262 HD2 -0.12 0.05 0.18 -0.04 3.68 3.76 1xwtA1 PRO 262 HD3 -0.19 0.31 0.29 -0.04 3.65 4.02 1xwtA1 VAL 263 H -0.12 0.51 0.08 -0.55 8.24 8.16 1xwtA1 VAL 263 HA -0.06 0.08 0.59 -0.75 4.13 3.98 1xwtA1 VAL 263 HB -0.20 -0.05 0.00 -0.04 2.12 1.83 1xwtA1 VAL 263 HG13 -0.13 -0.01 -0.25 -0.04 0.97 0.54 1xwtA1 VAL 263 HG23 -0.14 -0.00 -0.21 -0.04 0.95 0.56 1xwtA1 ILE 264 H -0.02 0.20 0.08 -0.55 8.25 7.96 1xwtA1 ILE 264 HA -0.00 0.04 0.74 -0.75 4.18 4.20 1xwtA1 ILE 264 HB 0.04 0.01 0.12 -0.04 1.89 2.02 1xwtA1 ILE 264 HG12 0.06 0.10 -0.06 -0.04 1.49 1.55 1xwtA1 ILE 264 HG13 0.11 0.01 -0.02 -0.04 1.21 1.27 1xwtA1 ILE 264 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.93 1xwtA1 ILE 264 HD13 0.21 0.01 -0.23 -0.04 0.88 0.84 1xwtA1 GLY 265 H -0.10 0.01 0.17 -0.55 8.43 7.97 1xwtA1 GLY 265 HA2 -0.21 0.00 0.35 -0.51 4.01 3.64 1xwtA1 GLY 265 HA3 -0.05 0.17 0.41 -0.51 4.01 4.02 1xwtA1 TYR 266 H 0.03 0.16 0.17 -0.55 8.29 8.10 1xwtA1 TYR 266 HA -0.18 0.06 0.72 -0.75 4.56 4.40 1xwtA1 TYR 266 HB2 -0.09 0.03 0.09 -0.04 3.06 3.05 1xwtA1 TYR 266 HB3 -0.15 0.01 -0.04 -0.04 2.98 2.77 1xwtA1 TYR 266 HD2 -0.18 -0.02 -0.03 -0.04 7.15 6.88 1xwtA1 TYR 266 HE2 -0.18 0.09 -0.26 -0.04 6.85 6.45 1xwtA1 ILE 267 H -0.09 0.02 0.17 -0.55 8.25 7.80 1xwtA1 ILE 267 HA 0.04 0.23 0.79 -0.75 4.18 4.48 1xwtA1 ILE 267 HB 0.08 0.02 0.08 -0.04 1.89 2.02 1xwtA1 ILE 267 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.32 1xwtA1 ILE 267 HG13 0.28 -0.01 -0.15 -0.04 1.21 1.29 1xwtA1 ILE 267 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.62 1xwtA1 ILE 267 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1xwtA1 PHE 268 H -0.23 0.07 0.15 -0.55 8.34 7.78 1xwtA1 PHE 268 HA 0.04 0.17 0.61 -0.75 4.62 4.69 1xwtA1 PHE 268 HB2 0.06 0.06 0.05 -0.04 3.15 3.28 1xwtA1 PHE 268 HB3 0.04 0.12 -0.17 -0.04 3.06 3.01 1xwtA1 PHE 268 HD2 0.04 0.18 -0.31 -0.04 7.28 7.15 1xwtA1 PHE 268 HE2 -0.03 0.05 -0.22 -0.04 7.38 7.13 1xwtA1 PHE 268 HZ 0.35 -0.01 -0.08 -0.04 7.32 7.54 1xwtA1 ASN 269 H 0.17 0.18 0.11 -0.55 8.53 8.45 1xwtA1 ASN 269 HA -0.01 0.03 0.52 -0.75 4.76 4.55 1xwtA1 ASN 269 HB2 0.09 0.01 0.16 -0.04 2.88 3.10 1xwtA1 ASN 269 HB3 0.05 0.05 0.00 -0.04 2.79 2.86 1xwtA1 ASN 269 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 1xwtA1 ASN 269 HD22 0.04 0.02 0.03 -0.04 7.74 7.78 1xwtA1 GLY 270 H -0.03 0.16 0.18 -0.55 8.43 8.19 1xwtA1 GLY 270 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 1xwtA1 GLY 270 HA3 0.20 0.17 0.71 -0.51 4.01 4.57 1xwtA1 GLN 271 H -0.37 0.33 -0.10 -0.55 8.47 7.79 1xwtA1 GLN 271 HA -0.12 -0.00 0.37 -0.75 4.36 3.85 1xwtA1 GLN 271 HB2 -1.86 0.02 0.11 -0.04 2.15 0.38 1xwtA1 GLN 271 HB3 -0.24 -0.01 0.12 -0.04 2.02 1.85 1xwtA1 GLN 271 HG2 -0.07 0.04 -0.19 -0.04 2.40 2.14 1xwtA1 GLN 271 HG3 -0.22 -0.02 0.03 -0.04 2.39 2.15 1xwtA1 GLN 271 HE21 -0.33 0.18 0.17 -0.04 6.97 6.95 1xwtA1 GLN 271 HE22 -0.28 0.46 0.07 -0.04 7.69 7.91 1xwtA1 ALA 272 H 0.15 0.07 0.19 -0.55 8.40 8.26 1xwtA1 ALA 272 HA 0.04 0.15 0.30 -0.75 4.34 4.07 1xwtA1 ALA 272 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1xwtA1 ASN 273 H -0.00 0.18 -0.03 -0.55 8.53 8.13 1xwtA1 ASN 273 HA -0.43 0.19 0.72 -0.75 4.76 4.48 1xwtA1 ASN 273 HB2 -0.40 -0.08 -0.08 -0.04 2.88 2.28 1xwtA1 ASN 273 HB3 -0.69 0.07 -0.01 -0.04 2.79 2.12 1xwtA1 ASN 273 HD21 0.05 0.02 -0.10 -0.04 7.03 6.96 1xwtA1 ASN 273 HD22 -0.31 -0.08 -0.11 -0.04 7.74 7.20 1xwtA1 PRO 274 HA -0.94 0.12 0.24 -0.51 4.44 3.35 1xwtA1 PRO 274 HB2 -0.79 -0.04 0.02 -0.04 2.28 1.43 1xwtA1 PRO 274 HB3 -0.50 -0.05 0.10 -0.04 2.02 1.53 1xwtA1 PRO 274 HG2 -0.76 0.09 0.05 -0.04 2.03 1.37 1xwtA1 PRO 274 HG3 -0.75 0.06 0.03 -0.04 2.03 1.33 1xwtA1 PRO 274 HD2 -2.91 0.10 0.16 -0.04 3.68 0.98 1xwtA1 PRO 274 HD3 -1.03 0.20 0.17 -0.04 3.65 2.94 1xwtA1 GLY 275 H -0.32 0.58 0.17 -0.55 8.43 8.31 1xwtA1 GLY 275 HA2 -0.19 -0.02 0.36 -0.51 4.01 3.65 1xwtA1 GLY 275 HA3 -0.22 0.10 0.31 -0.51 4.01 3.69 1xwtA1 GLN 276 H -0.09 -0.11 -0.13 -0.55 8.47 7.59 1xwtA1 GLN 276 HA -0.02 0.19 0.69 -0.75 4.36 4.46 1xwtA1 GLN 276 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 1xwtA1 GLN 276 HB3 -0.03 0.08 0.06 -0.04 2.02 2.08 1xwtA1 GLN 276 HG2 -0.15 -0.02 -0.22 -0.04 2.40 1.97 1xwtA1 GLN 276 HG3 -0.85 0.04 -0.01 -0.04 2.39 1.53 1xwtA1 GLN 276 HE21 0.08 -0.03 0.01 -0.04 6.97 6.99 1xwtA1 GLN 276 HE22 0.04 0.06 -0.06 -0.04 7.69 7.69 1xwtA1 TRP 277 H 0.23 0.30 -0.33 -0.55 7.97 7.62 1xwtA1 TRP 277 HA 0.01 0.17 0.70 -0.75 4.62 4.75 1xwtA1 TRP 277 HB2 -0.02 0.07 0.04 -0.04 3.23 3.28 1xwtA1 TRP 277 HB3 -0.04 -0.01 -0.27 -0.04 3.23 2.87 1xwtA1 TRP 277 HD1 -0.07 -0.09 -0.16 -0.04 7.22 6.86 1xwtA1 TRP 277 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.12 1xwtA1 TRP 277 HE3 -0.08 -0.08 -0.06 -0.04 7.59 7.33 1xwtA1 TRP 277 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 1xwtA1 TRP 277 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.10 1xwtA1 TRP 277 HH2 0.05 0.04 0.00 -0.04 7.19 7.24 1xwtA1 TYR 278 H 0.26 0.54 0.34 -0.55 8.29 8.88 1xwtA1 TYR 278 HA 0.14 0.07 0.81 -0.75 4.56 4.84 1xwtA1 TYR 278 HB2 0.10 0.26 0.09 -0.04 3.06 3.47 1xwtA1 TYR 278 HB3 0.16 -0.10 0.23 -0.04 2.98 3.23 1xwtA1 TYR 278 HD2 0.26 0.00 -0.08 -0.04 7.15 7.29 1xwtA1 TYR 278 HE2 0.29 0.03 -0.17 -0.04 6.85 6.97 1xwtA1 GLU 279 H -0.15 0.04 0.02 -0.55 8.60 7.97 1xwtA1 GLU 279 HA -0.42 0.36 0.79 -0.75 4.29 4.27 1xwtA1 GLU 279 HB2 -0.35 -0.15 0.17 -0.04 2.09 1.72 1xwtA1 GLU 279 HB3 0.09 0.11 -0.12 -0.04 1.99 2.03 1xwtA1 GLU 279 HG2 -0.12 0.05 -0.04 -0.04 2.34 2.19 1xwtA1 GLU 279 HG3 0.09 0.18 -0.15 -0.04 2.34 2.42 1xwtA1 PHE 280 H -0.74 0.18 0.13 -0.55 8.34 7.35 1xwtA1 PHE 280 HA -2.14 0.11 0.22 -0.75 4.62 2.06 1xwtA1 PHE 280 HB2 -0.48 -0.01 0.10 -0.04 3.15 2.72 1xwtA1 PHE 280 HB3 -0.74 0.01 0.05 -0.04 3.06 2.35 1xwtA1 PHE 280 HD2 -0.48 -0.03 0.05 -0.04 7.28 6.78 1xwtA1 PHE 280 HE2 0.12 0.05 0.01 -0.04 7.38 7.52 1xwtA1 PHE 280 HZ 0.07 0.07 0.01 -0.04 7.32 7.43 1xwtA1 ASN 281 H -0.19 0.07 -0.10 -0.55 8.53 7.77 1xwtA1 ASN 281 HA 0.10 0.10 0.49 -0.75 4.76 4.70 1xwtA1 ASN 281 HB2 0.02 0.00 0.10 -0.04 2.88 2.97 1xwtA1 ASN 281 HB3 0.16 0.00 -0.05 -0.04 2.79 2.86 1xwtA1 ASN 281 HD21 0.27 0.01 0.01 -0.04 7.03 7.28 1xwtA1 ASN 281 HD22 0.27 0.04 0.01 -0.04 7.74 8.01 1xwtA1 ALA 282 H -0.09 0.02 -0.24 -0.55 8.40 7.54 1xwtA1 ALA 282 HA 0.12 0.03 0.17 -0.75 4.34 3.91 1xwtA1 ALA 282 HB3 0.04 0.04 -0.08 -0.04 1.41 1.37 1xwtA1 TRP 283 H -0.07 0.36 -0.46 -0.55 7.97 7.26 1xwtA1 TRP 283 HA 0.03 0.06 0.30 -0.75 4.62 4.26 1xwtA1 TRP 283 HB2 0.12 0.11 -0.03 -0.04 3.23 3.40 1xwtA1 TRP 283 HB3 0.08 -0.06 -0.06 -0.04 3.23 3.15 1xwtA1 TRP 283 HD1 -0.76 -0.00 -0.13 -0.04 7.22 6.29 1xwtA1 TRP 283 HE1 -0.18 0.53 0.00 -0.04 10.20 10.51 1xwtA1 TRP 283 HE3 0.01 0.07 -0.21 -0.04 7.59 7.42 1xwtA1 TRP 283 HZ2 0.17 0.04 -0.01 -0.04 7.44 7.60 1xwtA1 TRP 283 HZ3 0.04 -0.10 -0.11 -0.04 7.13 6.91 1xwtA1 TRP 283 HH2 0.36 -0.02 -0.01 -0.04 7.19 7.48 1xwtA1 ARG 284 H 0.27 0.52 -0.33 -0.55 8.46 8.36 1xwtA1 ARG 284 HA 0.15 0.03 0.49 -0.75 4.34 4.25 1xwtA1 ARG 284 HB2 0.24 0.11 0.09 -0.04 1.90 2.29 1xwtA1 ARG 284 HB3 0.15 -0.02 0.09 -0.04 1.80 1.98 1xwtA1 ARG 284 HG2 0.14 -0.05 -0.01 -0.04 1.67 1.71 1xwtA1 ARG 284 HG3 0.32 0.11 0.09 -0.04 1.67 2.15 1xwtA1 ARG 284 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 1xwtA1 ARG 284 HD3 0.20 -0.06 -0.01 -0.04 3.22 3.30 1xwtA1 VAL 285 H 0.23 0.52 -0.32 -0.55 8.24 8.13 1xwtA1 VAL 285 HA 0.19 0.10 0.26 -0.75 4.13 3.93 1xwtA1 VAL 285 HB 0.28 0.09 0.08 -0.04 2.12 2.54 1xwtA1 VAL 285 HG13 0.32 0.01 -0.15 -0.04 0.97 1.11 1xwtA1 VAL 285 HG23 0.14 0.00 -0.18 -0.04 0.95 0.87 1xwtA1 ILE 286 H 0.22 0.27 -0.09 -0.55 8.25 8.10 1xwtA1 ILE 286 HA 0.10 0.06 0.51 -0.75 4.18 4.09 1xwtA1 ILE 286 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 1xwtA1 ILE 286 HG12 0.13 0.06 0.01 -0.04 1.49 1.65 1xwtA1 ILE 286 HG13 -0.00 0.04 -0.20 -0.04 1.21 1.00 1xwtA1 ILE 286 HG23 0.16 0.02 -0.03 -0.04 0.93 1.04 1xwtA1 ILE 286 HD13 -0.09 0.00 -0.03 -0.04 0.88 0.73 1xwtA1 MET 287 H 0.05 0.19 -0.37 -0.55 8.47 7.79 1xwtA1 MET 287 HA -0.12 0.05 0.51 -0.75 4.52 4.20 1xwtA1 MET 287 HB2 -0.05 0.00 0.17 -0.04 2.15 2.23 1xwtA1 MET 287 HB3 -0.05 0.00 0.14 -0.04 2.03 2.08 1xwtA1 MET 287 HG2 -0.34 -0.05 -0.05 -0.04 2.63 2.14 1xwtA1 MET 287 HG3 -0.24 0.03 0.11 -0.04 2.56 2.42 1xwtA1 MET 287 HE3 -0.23 0.00 -0.11 -0.04 2.10 1.72 1xwtA1 ASN 288 H 0.03 0.62 -0.07 -0.55 8.53 8.56 1xwtA1 ASN 288 HA -0.10 -0.05 0.42 -0.75 4.76 4.27 1xwtA1 ASN 288 HB2 0.11 0.18 0.20 -0.04 2.88 3.33 1xwtA1 ASN 288 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 1xwtA1 ASN 288 HD21 0.18 0.18 -0.04 -0.04 7.03 7.30 1xwtA1 ASN 288 HD22 0.16 0.02 -0.06 -0.04 7.74 7.82 1xwtA1 VAL 289 H 0.05 0.45 -0.13 -0.55 8.24 8.06 1xwtA1 VAL 289 HA 0.06 -0.01 0.51 -0.75 4.13 3.94 1xwtA1 VAL 289 HB -0.05 0.09 0.17 -0.04 2.12 2.29 1xwtA1 VAL 289 HG13 -0.33 -0.01 -0.01 -0.04 0.97 0.58 1xwtA1 VAL 289 HG23 0.19 0.06 -0.00 -0.04 0.95 1.15 1xwtA1 GLY 290 H -0.07 0.58 -0.17 -0.55 8.43 8.22 1xwtA1 GLY 290 HA2 -0.11 -0.01 0.35 -0.51 4.01 3.73 1xwtA1 GLY 290 HA3 -0.11 0.20 0.24 -0.51 4.01 3.83 1xwtA1 LEU 291 H -0.12 0.60 -0.13 -0.55 8.37 8.17 1xwtA1 LEU 291 HA 0.02 0.03 0.44 -0.75 4.35 4.08 1xwtA1 LEU 291 HB2 -0.19 0.07 0.09 -0.04 1.64 1.57 1xwtA1 LEU 291 HB3 -0.13 0.11 0.16 -0.04 1.64 1.74 1xwtA1 LEU 291 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1xwtA1 LEU 291 HD13 -0.23 -0.00 -0.05 -0.04 0.93 0.60 1xwtA1 LEU 291 HD23 -0.04 -0.04 -0.28 -0.04 0.89 0.49 1xwtA1 ASP 292 H -0.03 0.64 -0.18 -0.55 8.40 8.29 1xwtA1 ASP 292 HA 0.00 -0.11 0.39 -0.75 4.63 4.16 1xwtA1 ASP 292 HB2 0.09 0.04 0.15 -0.04 2.71 2.95 1xwtA1 ASP 292 HB3 0.18 0.13 0.11 -0.04 2.70 3.08 1xwtA1 ALA 293 H -0.13 0.61 -0.20 -0.55 8.40 8.14 1xwtA1 ALA 293 HA -0.62 0.19 0.10 -0.75 4.34 3.25 1xwtA1 ALA 293 HB3 -0.37 0.02 -0.03 -0.04 1.41 0.99 1xwtA1 HIS 294 H -0.02 0.60 -0.18 -0.55 8.41 8.26 1xwtA1 HIS 294 HA -0.16 0.06 0.53 -0.75 4.63 4.32 1xwtA1 HIS 294 HB2 -0.08 0.08 0.17 -0.04 3.26 3.39 1xwtA1 HIS 294 HB3 -0.07 0.05 0.22 -0.04 3.20 3.35 1xwtA1 HIS 294 HD2 -0.14 0.03 0.20 -0.04 6.97 7.02 1xwtA1 HIS 294 HE1 0.20 0.09 0.10 -0.04 7.75 8.09 1xwtA1 LEU 295 H -0.13 0.65 -0.01 -0.55 8.37 8.34 1xwtA1 LEU 295 HA -0.46 -0.04 0.46 -0.75 4.35 3.55 1xwtA1 LEU 295 HB2 -0.21 0.15 0.12 -0.04 1.64 1.66 1xwtA1 LEU 295 HB3 -0.48 -0.06 -0.04 -0.04 1.64 1.01 1xwtA1 LEU 295 HG -0.66 -0.04 -0.08 -0.04 1.64 0.82 1xwtA1 LEU 295 HD13 -1.02 -0.02 -0.04 -0.04 0.93 -0.18 1xwtA1 LEU 295 HD23 -0.20 0.05 -0.02 -0.04 0.89 0.68 1xwtA1 MET 296 H -0.10 0.66 -0.05 -0.55 8.47 8.44 1xwtA1 MET 296 HA 0.02 0.05 0.94 -0.75 4.52 4.78 1xwtA1 MET 296 HB2 0.07 0.00 0.10 -0.04 2.15 2.28 1xwtA1 MET 296 HB3 0.10 0.00 0.12 -0.04 2.03 2.21 1xwtA1 MET 296 HG2 0.13 0.00 -0.22 -0.04 2.63 2.50 1xwtA1 MET 296 HG3 0.19 -0.08 -0.03 -0.04 2.56 2.60 1xwtA1 MET 296 HE3 0.15 0.00 0.04 -0.04 2.10 2.25 1xwtA1 GLY 297 H -0.14 0.28 -0.22 -0.55 8.43 7.80 1xwtA1 GLY 297 HA2 -0.14 0.17 -0.00 -0.51 4.01 3.53 1xwtA1 GLY 297 HA3 -0.09 0.27 0.46 -0.51 4.01 4.14 1xwtA1 ALA 298 H -0.19 0.66 0.20 -0.55 8.40 8.52 1xwtA1 ALA 298 HA -0.74 -0.05 0.75 -0.75 4.34 3.54 1xwtA1 ALA 298 HB3 -0.23 0.05 -0.04 -0.04 1.41 1.15 1xwtA1 GLN 299 H -0.12 0.07 0.20 -0.55 8.47 8.07 1xwtA1 GLN 299 HA -0.01 0.27 0.83 -0.75 4.36 4.70 1xwtA1 GLN 299 HB2 0.14 -0.10 0.08 -0.04 2.15 2.23 1xwtA1 GLN 299 HB3 0.18 -0.09 0.17 -0.04 2.02 2.23 1xwtA1 GLN 299 HG2 0.11 0.14 -0.26 -0.04 2.40 2.35 1xwtA1 GLN 299 HG3 0.25 -0.01 -0.02 -0.04 2.39 2.57 1xwtA1 GLN 299 HE21 0.04 0.02 0.05 -0.04 6.97 7.04 1xwtA1 GLN 299 HE22 0.09 -0.15 0.10 -0.04 7.69 7.69 1xwtA1 ALA 300 H 0.06 0.21 0.15 -0.55 8.40 8.28 1xwtA1 ALA 300 HA -0.01 0.13 0.36 -0.75 4.34 4.06 1xwtA1 ALA 300 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1xwtA1 TRP 301 H 0.24 0.08 -0.18 -0.55 7.97 7.57 1xwtA1 TRP 301 HA -0.06 0.11 0.38 -0.75 4.62 4.29 1xwtA1 TRP 301 HB2 -0.08 0.07 0.05 -0.04 3.23 3.22 1xwtA1 TRP 301 HB3 -0.05 0.01 0.07 -0.04 3.23 3.22 1xwtA1 TRP 301 HD1 -0.03 -0.03 0.01 -0.04 7.22 7.13 1xwtA1 TRP 301 HE1 -0.08 0.05 -0.02 -0.04 10.20 10.11 1xwtA1 TRP 301 HE3 -0.21 -0.01 -0.27 -0.04 7.59 7.06 1xwtA1 TRP 301 HZ2 -0.23 0.00 -0.00 -0.04 7.44 7.17 1xwtA1 TRP 301 HZ3 -0.09 0.02 -0.11 -0.04 7.13 6.91 1xwtA1 TRP 301 HH2 -0.10 0.01 -0.03 -0.04 7.19 7.03 1xwtA1 HIS 302 H -0.85 0.12 -0.21 -0.55 8.41 6.92 1xwtA1 HIS 302 HA -1.01 0.04 0.42 -0.75 4.63 3.33 1xwtA1 HIS 302 HB2 -0.51 0.12 0.14 -0.04 3.26 2.97 1xwtA1 HIS 302 HB3 -0.52 0.05 -0.01 -0.04 3.20 2.68 1xwtA1 HIS 302 HD2 -0.56 0.14 0.08 -0.04 6.97 6.58 1xwtA1 HIS 302 HE1 -0.07 0.05 0.00 -0.04 7.75 7.68 1xwtA1 LYS 303 H -0.16 0.34 -0.17 -0.55 8.42 7.87 1xwtA1 LYS 303 HA -0.12 0.34 0.42 -0.75 4.32 4.21 1xwtA1 LYS 303 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 1xwtA1 LYS 303 HB3 -0.06 -0.08 0.03 -0.04 1.79 1.64 1xwtA1 LYS 303 HG2 -0.10 0.18 -0.05 -0.04 1.46 1.46 1xwtA1 LYS 303 HG3 -0.13 -0.01 -0.01 -0.04 1.46 1.27 1xwtA1 LYS 303 HD2 -0.06 -0.11 -0.14 -0.04 1.69 1.34 1xwtA1 LYS 303 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.50 1xwtA1 LYS 303 HE2 -0.10 0.10 -0.14 -0.04 2.99 2.80 1xwtA1 LYS 303 HE3 -0.10 -0.03 -0.35 -0.04 2.99 2.46 1xwtA1 SER 304 H -0.06 0.54 -0.06 -0.55 8.46 8.33 1xwtA1 SER 304 HA -0.04 -0.01 0.44 -0.75 4.49 4.13 1xwtA1 SER 304 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 1xwtA1 SER 304 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 1xwtA1 ALA 305 H -0.18 0.55 -0.17 -0.55 8.40 8.05 1xwtA1 ALA 305 HA -0.33 0.04 0.38 -0.75 4.34 3.67 1xwtA1 ALA 305 HB3 -1.05 0.02 0.10 -0.04 1.41 0.43 1xwtA1 VAL 306 H -0.23 0.57 -0.13 -0.55 8.24 7.90 1xwtA1 VAL 306 HA -0.15 0.02 0.51 -0.75 4.13 3.75 1xwtA1 VAL 306 HB -0.15 0.00 -0.03 -0.04 2.12 1.90 1xwtA1 VAL 306 HG13 -0.16 0.05 0.05 -0.04 0.97 0.86 1xwtA1 VAL 306 HG23 -0.12 0.02 -0.21 -0.04 0.95 0.60 1xwtA1 ASN 307 H -0.10 0.73 -0.01 -0.55 8.53 8.60 1xwtA1 ASN 307 HA -0.08 -0.07 0.37 -0.75 4.76 4.23 1xwtA1 ASN 307 HB2 -0.04 0.13 0.17 -0.04 2.88 3.09 1xwtA1 ASN 307 HB3 -0.03 -0.07 0.01 -0.04 2.79 2.66 1xwtA1 ASN 307 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.93 1xwtA1 ASN 307 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.61 1xwtA1 LYS 308 H -0.04 0.64 -0.19 -0.55 8.42 8.27 1xwtA1 LYS 308 HA 0.02 -0.01 0.48 -0.75 4.32 4.06 1xwtA1 LYS 308 HB2 0.03 0.18 0.12 -0.04 1.87 2.16 1xwtA1 LYS 308 HB3 0.06 -0.07 0.03 -0.04 1.79 1.77 1xwtA1 LYS 308 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 1xwtA1 LYS 308 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1xwtA1 LYS 308 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1xwtA1 LYS 308 HD3 0.02 0.08 -0.07 -0.04 1.68 1.67 1xwtA1 LYS 308 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1xwtA1 LYS 308 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 1xwtA1 ALA 309 H -0.02 0.47 -0.06 -0.55 8.40 8.24 1xwtA1 ALA 309 HA 0.04 0.16 0.54 -0.75 4.34 4.32 1xwtA1 ALA 309 HB3 0.03 0.00 0.19 -0.04 1.41 1.59 1xwtA1 LEU 310 H -0.14 0.69 0.01 -0.55 8.37 8.38 1xwtA1 LEU 310 HA -0.34 -0.01 0.50 -0.75 4.35 3.74 1xwtA1 LEU 310 HB2 -0.24 0.10 0.09 -0.04 1.64 1.55 1xwtA1 LEU 310 HB3 -0.58 -0.08 0.01 -0.04 1.64 0.95 1xwtA1 LEU 310 HG -0.33 0.11 0.06 -0.04 1.64 1.44 1xwtA1 LEU 310 HD13 -0.42 -0.01 -0.12 -0.04 0.93 0.34 1xwtA1 LEU 310 HD23 -1.06 -0.01 -0.02 -0.04 0.89 -0.24 1xwtA1 GLY 311 H -0.03 0.52 -0.28 -0.55 8.43 8.09 1xwtA1 GLY 311 HA2 0.03 -0.05 0.44 -0.51 4.01 3.92 1xwtA1 GLY 311 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 1xwtA1 PHE 312 H 0.12 0.58 -0.18 -0.55 8.34 8.32 1xwtA1 PHE 312 HA -0.02 -0.01 0.48 -0.75 4.62 4.32 1xwtA1 PHE 312 HB2 -0.01 0.07 0.14 -0.04 3.15 3.30 1xwtA1 PHE 312 HB3 -0.11 0.12 0.17 -0.04 3.06 3.19 1xwtA1 PHE 312 HD2 -0.21 -0.02 -0.09 -0.04 7.28 6.92 1xwtA1 PHE 312 HE2 -0.68 -0.04 -0.05 -0.04 7.38 6.58 1xwtA1 PHE 312 HZ -0.19 0.12 -0.06 -0.04 7.32 7.15 1xwtA1 LEU 313 H -0.04 0.55 -0.10 -0.55 8.37 8.24 1xwtA1 LEU 313 HA -0.37 -0.02 0.39 -0.75 4.35 3.59 1xwtA1 LEU 313 HB2 -0.19 0.09 0.13 -0.04 1.64 1.63 1xwtA1 LEU 313 HB3 -0.87 -0.09 0.01 -0.04 1.64 0.65 1xwtA1 LEU 313 HG -0.15 0.21 0.05 -0.04 1.64 1.70 1xwtA1 LEU 313 HD13 -0.38 -0.02 -0.07 -0.04 0.93 0.42 1xwtA1 LEU 313 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1xwtA1 SER 314 H 0.02 0.62 -0.18 -0.55 8.46 8.37 1xwtA1 SER 314 HA -0.01 -0.01 0.43 -0.75 4.49 4.14 1xwtA1 SER 314 HB2 0.05 0.00 0.14 -0.04 3.95 4.10 1xwtA1 SER 314 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 1xwtA1 TYR 315 H -0.02 0.58 -0.11 -0.55 8.29 8.18 1xwtA1 TYR 315 HA -0.14 -0.01 0.49 -0.75 4.56 4.14 1xwtA1 TYR 315 HB2 -0.15 -0.03 0.12 -0.04 3.06 2.96 1xwtA1 TYR 315 HB3 -0.35 0.16 0.24 -0.04 2.98 3.00 1xwtA1 TYR 315 HD2 -0.37 0.03 -0.03 -0.04 7.15 6.74 1xwtA1 TYR 315 HE2 -0.16 0.00 -0.02 -0.04 6.85 6.62 1xwtA1 ALA 316 H -0.48 0.72 -0.09 -0.55 8.40 8.00 1xwtA1 ALA 316 HA -0.44 0.03 0.37 -0.75 4.34 3.54 1xwtA1 ALA 316 HB3 -0.55 -0.00 0.08 -0.04 1.41 0.90 1xwtA1 LYS 317 H -0.10 0.53 -0.28 -0.55 8.42 8.02 1xwtA1 LYS 317 HA -0.00 0.13 0.14 -0.75 4.32 3.83 1xwtA1 LYS 317 HB2 0.13 -0.11 -0.08 -0.04 1.87 1.77 1xwtA1 LYS 317 HB3 -0.02 0.20 0.07 -0.04 1.79 2.00 1xwtA1 LYS 317 HG2 -0.05 0.04 -0.37 -0.04 1.46 1.04 1xwtA1 LYS 317 HG3 -0.04 -0.13 -0.57 -0.04 1.46 0.69 1xwtA1 LYS 317 HD2 -0.01 -0.14 -0.07 -0.04 1.69 1.43 1xwtA1 LYS 317 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.53 1xwtA1 LYS 317 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.77 1xwtA1 LYS 317 HE3 -0.08 0.34 -0.02 -0.04 2.99 3.19 1xwtA1 THR 318 H -0.17 0.42 -0.21 -0.55 8.28 7.77 1xwtA1 THR 318 HA -0.10 0.03 0.43 -0.75 4.39 3.99 1xwtA1 THR 318 HB -0.12 -0.07 0.11 -0.04 4.32 4.20 1xwtA1 THR 318 HG23 -0.08 0.06 0.05 -0.04 1.22 1.20 1xwtA1 ASN 319 H -0.29 0.33 -0.48 -0.55 8.53 7.54 1xwtA1 ASN 319 HA -0.16 0.14 0.85 -0.75 4.76 4.83 1xwtA1 ASN 319 HB2 -0.44 0.08 0.13 -0.04 2.88 2.61 1xwtA1 ASN 319 HB3 -0.19 -0.09 0.24 -0.04 2.79 2.72 1xwtA1 ASN 319 HD21 -0.46 -0.06 -0.04 -0.04 7.03 6.43 1xwtA1 ASN 319 HD22 -1.38 0.09 -0.05 -0.04 7.74 6.36 1xwtA1 ASN 320 H -0.09 0.46 -0.35 -0.55 8.53 8.01 1xwtA1 ASN 320 HA -0.04 0.09 0.99 -0.75 4.76 5.05 1xwtA1 ASN 320 HB2 -0.01 0.27 0.10 -0.04 2.88 3.20 1xwtA1 ASN 320 HB3 -0.03 -0.10 0.22 -0.04 2.79 2.83 1xwtA1 ASN 320 HD21 -0.01 -0.15 -0.02 -0.04 7.03 6.81 1xwtA1 ASN 320 HD22 0.05 0.09 0.02 -0.04 7.74 7.87 1xwtA1 SER 321 H -0.03 0.16 0.15 -0.55 8.46 8.20 1xwtA1 SER 321 HA -0.03 0.15 0.35 -0.75 4.49 4.20 1xwtA1 SER 321 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 1xwtA1 SER 321 HB3 -0.02 0.03 0.12 -0.04 3.93 4.02 1xwtA1 LYS 322 H -0.03 0.01 -0.30 -0.55 8.42 7.54 1xwtA1 LYS 322 HA -0.03 0.21 0.78 -0.75 4.32 4.53 1xwtA1 LYS 322 HB2 -0.04 -0.04 -0.04 -0.04 1.87 1.71 1xwtA1 LYS 322 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 1xwtA1 LYS 322 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.42 1xwtA1 LYS 322 HG3 -0.02 -0.08 -0.09 -0.04 1.46 1.23 1xwtA1 LYS 322 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1xwtA1 LYS 322 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1xwtA1 LYS 322 HE2 -0.03 0.05 -0.10 -0.04 2.99 2.87 1xwtA1 LYS 322 HE3 -0.03 -0.13 -0.09 -0.04 2.99 2.71 1xwtA1 ASN 323 H -0.04 0.50 -0.26 -0.55 8.53 8.18 1xwtA1 ASN 323 HA -0.05 0.23 0.32 -0.75 4.76 4.51 1xwtA1 ASN 323 HB2 -0.04 -0.01 -0.11 -0.04 2.88 2.68 1xwtA1 ASN 323 HB3 -0.05 0.08 0.07 -0.04 2.79 2.85 1xwtA1 ASN 323 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.92 1xwtA1 ASN 323 HD22 -0.05 -0.01 0.05 -0.04 7.74 7.70 1xwtA1 CYS 324 H -0.04 0.13 -0.12 -0.55 8.50 7.92 1xwtA1 CYS 324 HA -0.13 0.14 0.68 -0.75 4.58 4.52 1xwtA1 CYS 324 HB2 -0.19 0.03 0.10 -0.04 2.97 2.87 1xwtA1 CYS 324 HB3 -0.10 0.15 -0.21 -0.04 2.97 2.77 1xwtA1 TYR 325 H -0.21 0.16 0.11 -0.55 8.29 7.80 1xwtA1 TYR 325 HA 0.11 0.19 0.70 -0.75 4.56 4.80 1xwtA1 TYR 325 HB2 0.13 0.00 0.07 -0.04 3.06 3.22 1xwtA1 TYR 325 HB3 -0.01 0.21 0.13 -0.04 2.98 3.26 1xwtA1 TYR 325 HD2 0.05 0.12 -0.16 -0.04 7.15 7.11 1xwtA1 TYR 325 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.60 1xwtA1 GLU 326 H 0.51 0.15 -0.00 -0.55 8.60 8.71 1xwtA1 GLU 326 HA 0.03 0.15 0.61 -0.75 4.29 4.33 1xwtA1 GLU 326 HB2 -0.33 0.04 -0.00 -0.04 2.09 1.75 1xwtA1 GLU 326 HB3 -0.12 -0.15 0.04 -0.04 1.99 1.73 1xwtA1 GLU 326 HG2 -0.03 0.02 -0.38 -0.04 2.34 1.92 1xwtA1 GLU 326 HG3 0.01 0.10 -0.17 -0.04 2.34 2.24 1xwtA1 GLN 327 H 0.06 0.48 0.03 -0.55 8.47 8.49 1xwtA1 GLN 327 HA 0.32 0.07 0.36 -0.75 4.36 4.34 1xwtA1 GLN 327 HB2 0.19 0.14 -0.05 -0.04 2.15 2.39 1xwtA1 GLN 327 HB3 0.47 -0.10 -0.03 -0.04 2.02 2.32 1xwtA1 GLN 327 HG2 0.21 -0.16 -0.09 -0.04 2.40 2.32 1xwtA1 GLN 327 HG3 0.14 0.20 -0.47 -0.04 2.39 2.21 1xwtA1 GLN 327 HE21 0.25 -0.10 0.04 -0.04 6.97 7.11 1xwtA1 GLN 327 HE22 0.26 0.46 0.12 -0.04 7.69 8.50 1xwtA1 VAL 328 H -0.12 0.01 -0.15 -0.55 8.24 7.44 1xwtA1 VAL 328 HA -0.02 0.52 1.02 -0.75 4.13 4.90 1xwtA1 VAL 328 HB -0.37 -0.16 0.04 -0.04 2.12 1.58 1xwtA1 VAL 328 HG13 -0.92 0.02 -0.15 -0.04 0.97 -0.12 1xwtA1 VAL 328 HG23 -0.33 -0.03 -0.17 -0.04 0.95 0.38 1xwtA1 TYR 329 H 0.26 0.59 0.28 -0.55 8.29 8.87 1xwtA1 TYR 329 HA -0.07 0.27 0.80 -0.75 4.56 4.81 1xwtA1 TYR 329 HB2 0.09 0.02 -0.02 -0.04 3.06 3.11 1xwtA1 TYR 329 HB3 0.04 -0.05 -0.18 -0.04 2.98 2.75 1xwtA1 TYR 329 HD2 0.25 0.02 -0.54 -0.04 7.15 6.84 1xwtA1 TYR 329 HE2 0.19 0.11 -0.09 -0.04 6.85 7.03 1xwtA1 SER 330 H 0.03 0.67 0.19 -0.55 8.46 8.80 1xwtA1 SER 330 HA 0.01 0.18 0.74 -0.75 4.49 4.67 1xwtA1 SER 330 HB2 -0.45 -0.02 -0.13 -0.04 3.95 3.31 1xwtA1 SER 330 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99 1xwtA1 TYR 331 H -0.04 0.25 0.13 -0.55 8.29 8.09 1xwtA1 TYR 331 HA 0.07 0.19 0.43 -0.75 4.56 4.50 1xwtA1 TYR 331 HB2 0.11 0.06 0.01 -0.04 3.06 3.20 1xwtA1 TYR 331 HB3 0.09 0.07 0.28 -0.04 2.98 3.38 1xwtA1 TYR 331 HD2 -0.11 0.07 -0.13 -0.04 7.15 6.94 1xwtA1 TYR 331 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.71 1xwtA1 GLY 332 H 0.13 0.04 -0.35 -0.55 8.43 7.71 1xwtA1 GLY 332 HA2 -0.12 0.03 0.18 -0.51 4.01 3.60 1xwtA1 GLY 332 HA3 0.23 0.12 0.40 -0.51 4.01 4.25 1xwtA1 GLY 333 H 0.24 0.46 -0.38 -0.55 8.43 8.20 1xwtA1 GLY 333 HA2 0.23 0.12 0.80 -0.51 4.01 4.66 1xwtA1 GLY 333 HA3 0.16 0.08 0.26 -0.51 4.01 3.99 1xwtA1 ALA 334 H 0.15 0.18 0.19 -0.55 8.40 8.38 1xwtA1 ALA 334 HA -0.67 0.12 0.59 -0.75 4.34 3.62 1xwtA1 ALA 334 HB3 -0.08 -0.01 0.14 -0.04 1.41 1.42 1xwtA1 GLN 335 H -0.41 0.45 0.30 -0.55 8.47 8.26 1xwtA1 GLN 335 HA -0.16 0.24 0.74 -0.75 4.36 4.42 1xwtA1 GLN 335 HB2 -0.56 -0.05 0.00 -0.04 2.15 1.50 1xwtA1 GLN 335 HB3 -0.44 0.00 0.10 -0.04 2.02 1.64 1xwtA1 GLN 335 HG2 -0.50 0.08 -0.21 -0.04 2.40 1.73 1xwtA1 GLN 335 HG3 -1.33 -0.05 -0.20 -0.04 2.39 0.77 1xwtA1 GLN 335 HE21 0.01 -0.01 -0.13 -0.04 6.97 6.80 1xwtA1 GLN 335 HE22 -0.10 0.31 -0.28 -0.04 7.69 7.57 1xwtA1 ASN 336 H -0.16 0.06 -0.16 -0.55 8.53 7.72 1xwtA1 ASN 336 HA -0.07 -0.05 0.29 -0.75 4.76 4.17 1xwtA1 ASN 336 HB2 -0.03 0.03 -0.15 -0.04 2.88 2.69 1xwtA1 ASN 336 HB3 -0.02 0.17 0.08 -0.04 2.79 2.99 1xwtA1 ASN 336 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1xwtA1 ASN 336 HD22 0.01 0.04 0.04 -0.04 7.74 7.80 1xwtA1 ARG 337 H -0.11 0.01 -0.16 -0.55 8.46 7.65 1xwtA1 ARG 337 HA 0.03 0.27 0.80 -0.75 4.34 4.69 1xwtA1 ARG 337 HB2 -0.06 -0.11 0.03 -0.04 1.90 1.72 1xwtA1 ARG 337 HB3 0.13 0.00 0.15 -0.04 1.80 2.04 1xwtA1 ARG 337 HG2 -0.12 0.09 -0.30 -0.04 1.67 1.31 1xwtA1 ARG 337 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.52 1xwtA1 ARG 337 HD2 0.14 -0.05 0.01 -0.04 3.22 3.28 1xwtA1 ARG 337 HD3 0.06 0.17 -0.16 -0.04 3.22 3.25 1xwtA1 GLY 338 H -0.02 0.01 -0.30 -0.55 8.43 7.58 1xwtA1 GLY 338 HA2 -0.00 0.02 0.27 -0.51 4.01 3.78 1xwtA1 GLY 338 HA3 0.03 0.22 0.45 -0.51 4.01 4.19 1xwtA1 CYS 339 H -0.02 0.12 0.07 -0.55 8.50 8.12 1xwtA1 CYS 339 HA -0.06 0.06 0.42 -0.75 4.58 4.25 1xwtA1 CYS 339 HB2 -0.05 -0.03 0.04 -0.04 2.97 2.88 1xwtA1 CYS 339 HB3 -0.11 0.16 -0.01 -0.04 2.97 2.96 1xwtA1 ALA 340 H -0.21 0.62 0.26 -0.55 8.40 8.53 1xwtA1 ALA 340 HA -0.13 -0.10 0.32 -0.75 4.34 3.68 1xwtA1 ALA 340 HB3 -0.41 0.01 -0.01 -0.04 1.41 0.96 1xwtA1 GLY 341 H -0.10 -0.02 0.15 -0.55 8.43 7.92 1xwtA1 GLY 341 HA2 -0.04 0.31 0.82 -0.51 4.01 4.60 1xwtA1 GLY 341 HA3 0.03 -0.05 0.41 -0.51 4.01 3.89 1xwtA1 GLU 342 H 0.03 0.16 0.16 -0.55 8.60 8.40 1xwtA1 GLU 342 HA 0.05 0.20 0.17 -0.75 4.29 3.95 1xwtA1 GLU 342 HB2 0.04 -0.10 0.06 -0.04 2.09 2.05 1xwtA1 GLU 342 HB3 0.10 0.12 0.01 -0.04 1.99 2.18 1xwtA1 GLU 342 HG2 -0.11 0.25 0.02 -0.04 2.34 2.45 1xwtA1 GLU 342 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1xwtA1 GLY 343 H 0.08 0.00 -0.05 -0.55 8.43 7.91 1xwtA1 GLY 343 HA2 0.05 0.17 0.47 -0.51 4.01 4.19 1xwtA1 GLY 343 HA3 0.06 0.03 0.30 -0.51 4.01 3.89 1xwtA1 GLN 344 H -0.44 0.07 -0.26 -0.55 8.47 7.29 1xwtA1 GLN 344 HA -0.52 0.08 0.40 -0.75 4.36 3.56 1xwtA1 GLN 344 HB2 -2.48 -0.07 0.04 -0.04 2.15 -0.40 1xwtA1 GLN 344 HB3 -0.61 0.07 0.02 -0.04 2.02 1.46 1xwtA1 GLN 344 HG2 -0.21 0.03 -0.16 -0.04 2.40 2.01 1xwtA1 GLN 344 HG3 -1.36 -0.01 -0.01 -0.04 2.39 0.98 1xwtA1 GLN 344 HE21 0.47 0.44 -0.04 -0.04 6.97 7.80 1xwtA1 GLN 344 HE22 0.32 -0.05 -0.10 -0.04 7.69 7.82 1xwtA1 LYS 345 H -0.10 0.42 -0.18 -0.55 8.42 8.01 1xwtA1 LYS 345 HA 0.15 0.03 0.39 -0.75 4.32 4.14 1xwtA1 LYS 345 HB2 0.11 0.06 0.03 -0.04 1.87 2.03 1xwtA1 LYS 345 HB3 0.16 0.04 -0.12 -0.04 1.79 1.83 1xwtA1 LYS 345 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.34 1xwtA1 LYS 345 HG3 -0.07 -0.01 -0.11 -0.04 1.46 1.23 1xwtA1 LYS 345 HD2 -0.03 -0.06 -0.24 -0.04 1.69 1.32 1xwtA1 LYS 345 HD3 0.00 0.14 -0.16 -0.04 1.68 1.62 1xwtA1 LYS 345 HE2 -0.17 -0.05 -0.06 -0.04 2.99 2.66 1xwtA1 LYS 345 HE3 -0.20 0.07 -0.12 -0.04 2.99 2.71 1xwtA1 ALA 346 H 0.07 0.42 -0.36 -0.55 8.40 7.97 1xwtA1 ALA 346 HA -0.52 0.05 0.38 -0.75 4.34 3.49 1xwtA1 ALA 346 HB3 0.06 0.04 -0.00 -0.04 1.41 1.47 1xwtA1 ALA 347 H -0.07 0.54 -0.08 -0.55 8.40 8.25 1xwtA1 ALA 347 HA -0.13 -0.02 0.41 -0.75 4.34 3.85 1xwtA1 ALA 347 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1xwtA1 ASN 348 H -0.04 0.54 -0.27 -0.55 8.53 8.22 1xwtA1 ASN 348 HA -0.11 -0.02 0.37 -0.75 4.76 4.24 1xwtA1 ASN 348 HB2 0.13 0.13 0.08 -0.04 2.88 3.18 1xwtA1 ASN 348 HB3 -0.18 -0.06 0.00 -0.04 2.79 2.51 1xwtA1 ASN 348 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.87 1xwtA1 ASN 348 HD22 0.29 -0.02 -0.11 -0.04 7.74 7.86 1xwtA1 ALA 349 H -0.13 0.46 -0.27 -0.55 8.40 7.92 1xwtA1 ALA 349 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1xwtA1 ALA 349 HB3 -0.33 0.04 0.06 -0.04 1.41 1.13 1xwtA1 VAL 350 H -0.22 0.46 -0.16 -0.55 8.24 7.77 1xwtA1 VAL 350 HA -0.12 0.04 0.41 -0.75 4.13 3.71 1xwtA1 VAL 350 HB -0.25 0.09 0.17 -0.04 2.12 2.10 1xwtA1 VAL 350 HG13 -0.43 -0.02 -0.03 -0.04 0.97 0.44 1xwtA1 VAL 350 HG23 -0.30 0.05 0.03 -0.04 0.95 0.69 1xwtA1 ALA 351 H -0.13 0.41 -0.28 -0.55 8.40 7.85 1xwtA1 ALA 351 HA -0.11 0.06 0.45 -0.75 4.34 3.98 1xwtA1 ALA 351 HB3 -0.13 0.04 -0.05 -0.04 1.41 1.22 1xwtA1 LEU 352 H -0.08 0.41 -0.62 -0.55 8.37 7.53 1xwtA1 LEU 352 HA -0.05 -0.08 0.36 -0.75 4.35 3.83 1xwtA1 LEU 352 HB2 0.02 0.23 0.07 -0.04 1.64 1.91 1xwtA1 LEU 352 HB3 -0.05 -0.08 0.06 -0.04 1.64 1.52 1xwtA1 LEU 352 HG -0.06 0.21 0.08 -0.04 1.64 1.83 1xwtA1 LEU 352 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 1xwtA1 LEU 352 HD23 -0.16 -0.05 -0.10 -0.04 0.89 0.54 1xwtA1 LEU 353 H -0.06 0.52 -0.33 -0.55 8.37 7.96 1xwtA1 LEU 353 HA -0.07 0.05 0.55 -0.75 4.35 4.13 1xwtA1 LEU 353 HB2 -0.10 0.05 0.08 -0.04 1.64 1.64 1xwtA1 LEU 353 HB3 -0.14 -0.05 0.14 -0.04 1.64 1.55 1xwtA1 LEU 353 HG -0.09 -0.01 0.06 -0.04 1.64 1.55 1xwtA1 LEU 353 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1xwtA1 LEU 353 HD23 -0.40 -0.02 0.05 -0.04 0.89 0.48 1xwtA1 ALA 354 H -0.08 0.50 -0.31 -0.55 8.40 7.97 1xwtA1 ALA 354 HA -0.14 0.18 0.78 -0.75 4.34 4.40 1xwtA1 ALA 354 HB3 -0.16 -0.02 -0.13 -0.04 1.41 1.06 1xwtA1 SER 355 H 0.03 0.34 -0.12 -0.55 8.46 8.15 1xwtA1 SER 355 HA -0.03 0.01 0.50 -0.75 4.49 4.22 1xwtA1 SER 355 HB2 -0.05 0.00 0.01 -0.04 3.95 3.87 1xwtA1 SER 355 HB3 0.14 0.20 0.13 -0.04 3.93 4.36 1xwtA1 THR 356 H 0.02 0.07 0.17 -0.55 8.28 7.99 1xwtA1 THR 356 HA 0.07 0.33 0.91 -0.75 4.39 4.94 1xwtA1 THR 356 HB -0.01 0.06 0.28 -0.04 4.32 4.61 1xwtA1 THR 356 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 1xwtA1 ASN 357 H 0.10 0.13 -0.08 -0.55 8.53 8.13 1xwtA1 ASN 357 HA 0.05 0.21 0.91 -0.75 4.76 5.18 1xwtA1 ASN 357 HB2 0.01 0.10 0.00 -0.04 2.88 2.95 1xwtA1 ASN 357 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.91 1xwtA1 ASN 357 HD21 0.01 0.04 0.00 -0.04 7.03 7.05 1xwtA1 ASN 357 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 1xwtA1 ALA 358 H 0.09 0.28 0.10 -0.55 8.40 8.32 1xwtA1 ALA 358 HA -0.07 0.11 0.31 -0.75 4.34 3.93 1xwtA1 ALA 358 HB3 0.12 0.05 0.06 -0.04 1.41 1.59 1xwtA1 GLY 359 H 0.00 0.10 -0.09 -0.55 8.43 7.90 1xwtA1 GLY 359 HA2 -0.02 0.13 0.54 -0.51 4.01 4.15 1xwtA1 GLY 359 HA3 -0.00 0.08 0.26 -0.51 4.01 3.83 1xwtA1 GLN 360 H -0.01 0.08 -0.20 -0.55 8.47 7.80 1xwtA1 GLN 360 HA 0.13 0.07 0.41 -0.75 4.36 4.21 1xwtA1 GLN 360 HB2 -0.03 0.14 0.12 -0.04 2.15 2.33 1xwtA1 GLN 360 HB3 0.02 0.02 -0.12 -0.04 2.02 1.91 1xwtA1 GLN 360 HG2 0.11 0.04 -0.03 -0.04 2.40 2.47 1xwtA1 GLN 360 HG3 0.03 -0.05 0.02 -0.04 2.39 2.34 1xwtA1 GLN 360 HE21 -0.04 0.26 0.17 -0.04 6.97 7.32 1xwtA1 GLN 360 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1xwtA1 ALA 361 H -0.22 0.45 -0.18 -0.55 8.40 7.91 1xwtA1 ALA 361 HA -0.20 0.02 0.37 -0.75 4.34 3.77 1xwtA1 ALA 361 HB3 -1.10 0.03 0.03 -0.04 1.41 0.33 1xwtA1 ASN 362 H -0.12 0.57 -0.12 -0.55 8.53 8.31 1xwtA1 ASN 362 HA -0.00 0.03 0.43 -0.75 4.76 4.47 1xwtA1 ASN 362 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 1xwtA1 ASN 362 HB3 -0.02 0.12 0.20 -0.04 2.79 3.04 1xwtA1 ASN 362 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.90 1xwtA1 ASN 362 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 1xwtA1 GLU 363 H 0.00 0.43 -0.17 -0.55 8.60 8.31 1xwtA1 GLU 363 HA -0.04 0.03 0.33 -0.75 4.29 3.86 1xwtA1 PHE 364 H 0.20 0.65 0.02 -0.55 8.34 8.65 1xwtA1 PHE 364 HA 0.06 0.01 0.37 -0.75 4.62 4.31 1xwtA1 PHE 364 HB2 -0.03 0.10 0.06 -0.04 3.15 3.24 1xwtA1 PHE 364 HB3 0.01 -0.02 -0.14 -0.04 3.06 2.87 1xwtA1 PHE 364 HD2 -0.00 0.09 0.01 -0.04 7.28 7.34 1xwtA1 PHE 364 HE2 -0.21 -0.02 -0.04 -0.04 7.38 7.06 1xwtA1 PHE 364 HZ -0.23 0.00 -0.01 -0.04 7.32 7.04 1xwtA1 PHE 365 H 0.23 0.72 -0.14 -0.55 8.34 8.59 1xwtA1 PHE 365 HA 0.16 -0.00 0.37 -0.75 4.62 4.40 1xwtA1 PHE 365 HB2 -0.03 -0.00 0.10 -0.04 3.15 3.17 1xwtA1 PHE 365 HB3 -0.02 0.08 0.08 -0.04 3.06 3.17 1xwtA1 PHE 365 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.14 1xwtA1 PHE 365 HE2 -0.36 -0.01 -0.07 -0.04 7.38 6.90 1xwtA1 PHE 365 HZ -0.43 -0.04 -0.06 -0.04 7.32 6.75 1xwtA1 ASN 366 H 0.16 0.60 -0.10 -0.55 8.53 8.65 1xwtA1 ASN 366 HA 0.17 -0.00 0.43 -0.75 4.76 4.61 1xwtA1 ASN 366 HB2 0.06 0.16 0.16 -0.04 2.88 3.23 1xwtA1 ASN 366 HB3 0.08 -0.06 0.02 -0.04 2.79 2.79 1xwtA1 ASN 366 HD21 0.06 -0.03 0.03 -0.04 7.03 7.03 1xwtA1 ASN 366 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1xwtA1 GLU 367 H 0.04 0.50 -0.21 -0.55 8.60 8.38 1xwtA1 GLU 367 HA -0.00 0.02 0.43 -0.75 4.29 3.99 1xwtA1 GLU 367 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 1xwtA1 GLU 367 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.91 1xwtA1 GLU 367 HG2 -0.06 0.00 0.02 -0.04 2.34 2.26 1xwtA1 GLU 367 HG3 -0.07 0.16 0.06 -0.04 2.34 2.46 1xwtA1 PHE 368 H 0.13 0.39 -0.34 -0.55 8.34 7.97 1xwtA1 PHE 368 HA -0.01 0.01 0.61 -0.75 4.62 4.48 1xwtA1 PHE 368 HB2 -0.04 0.03 -0.06 -0.04 3.15 3.05 1xwtA1 PHE 368 HB3 -0.23 0.16 0.16 -0.04 3.06 3.11 1xwtA1 PHE 368 HD2 -0.19 0.00 -0.13 -0.04 7.28 6.92 1xwtA1 PHE 368 HE2 -0.07 -0.04 -0.09 -0.04 7.38 7.14 1xwtA1 PHE 368 HZ -0.41 -0.01 -0.15 -0.04 7.32 6.72 1xwtA1 TRP 369 H -0.00 0.58 0.04 -0.55 7.97 8.05 1xwtA1 TRP 369 HA -0.52 0.02 0.26 -0.75 4.62 3.62 1xwtA1 TRP 369 HB2 -0.53 0.04 0.08 -0.04 3.23 2.78 1xwtA1 TRP 369 HB3 -0.09 0.03 0.05 -0.04 3.23 3.17 1xwtA1 TRP 369 HD1 0.03 0.02 -0.09 -0.04 7.22 7.14 1xwtA1 TRP 369 HE1 0.06 -0.03 -0.01 -0.04 10.20 10.18 1xwtA1 TRP 369 HE3 -0.08 0.01 -0.08 -0.04 7.59 7.41 1xwtA1 TRP 369 HZ2 0.08 0.05 -0.10 -0.04 7.44 7.43 1xwtA1 TRP 369 HZ3 0.22 -0.01 -0.08 -0.04 7.13 7.22 1xwtA1 TRP 369 HH2 0.12 -0.04 -0.03 -0.04 7.19 7.20 1xwtA1 SER 370 H -0.01 0.39 -0.40 -0.55 8.46 7.89 1xwtA1 SER 370 HA -0.07 0.05 0.47 -0.75 4.49 4.19 1xwtA1 SER 370 HB2 -0.02 0.00 0.07 -0.04 3.95 3.96 1xwtA1 SER 370 HB3 0.03 0.00 0.06 -0.04 3.93 3.98 1xwtA1 LEU 371 H -0.19 0.35 -0.46 -0.55 8.37 7.52 1xwtA1 LEU 371 HA -0.10 -0.05 0.34 -0.75 4.35 3.78 1xwtA1 LEU 371 HB2 -0.12 0.10 0.00 -0.04 1.64 1.58 1xwtA1 LEU 371 HB3 -0.12 0.03 -0.02 -0.04 1.64 1.48 1xwtA1 LEU 371 HG -0.06 0.27 0.13 -0.04 1.64 1.94 1xwtA1 LEU 371 HD13 0.09 -0.06 0.03 -0.04 0.93 0.95 1xwtA1 LEU 371 HD23 -0.05 -0.05 -0.02 -0.04 0.89 0.74 1xwtA1 SER 372 H -0.12 0.04 0.14 -0.55 8.46 7.97 1xwtA1 SER 372 HA -0.17 0.12 0.72 -0.75 4.49 4.41 1xwtA1 SER 372 HB2 -0.11 -0.06 0.03 -0.04 3.95 3.77 1xwtA1 SER 372 HB3 -0.12 0.02 0.02 -0.04 3.93 3.82 1xwtA1 GLN 373 H -0.22 0.08 0.06 -0.55 8.47 7.84 1xwtA1 GLN 373 HA -1.09 0.08 0.37 -0.75 4.36 2.96 1xwtA1 GLN 373 HB2 -0.17 0.01 0.08 -0.04 2.15 2.03 1xwtA1 GLN 373 HB3 -0.15 -0.06 0.05 -0.04 2.02 1.82 1xwtA1 GLN 373 HG2 -0.15 0.14 -0.13 -0.04 2.40 2.22 1xwtA1 GLN 373 HG3 -0.29 -0.02 0.05 -0.04 2.39 2.09 1xwtA1 GLN 373 HE21 0.09 0.28 0.14 -0.04 6.97 7.43 1xwtA1 GLN 373 HE22 0.08 -0.00 0.02 -0.04 7.69 7.74 1xwtA1 PRO 374 HA -0.10 -0.00 0.40 -0.51 4.44 4.22 1xwtA1 PRO 374 HB2 -0.03 0.04 0.05 -0.04 2.28 2.30 1xwtA1 PRO 374 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.91 1xwtA1 PRO 374 HG2 -0.05 0.00 -0.38 -0.04 2.03 1.56 1xwtA1 PRO 374 HG3 -0.14 -0.01 -0.01 -0.04 2.03 1.84 1xwtA1 PRO 374 HD2 -0.48 0.09 0.17 -0.04 3.68 3.42 1xwtA1 PRO 374 HD3 -1.08 0.21 0.17 -0.04 3.65 2.91 1xwtA1 THR 375 H -0.02 0.12 0.20 -0.55 8.28 8.04 1xwtA1 THR 375 HA 0.00 0.37 0.70 -0.75 4.39 4.71 1xwtA1 THR 375 HB -0.00 -0.04 0.13 -0.04 4.32 4.36 1xwtA1 THR 375 HG23 -0.03 0.05 -0.28 -0.04 1.22 0.91 1xwtA1 GLY 376 H 0.02 0.29 0.19 -0.55 8.43 8.38 1xwtA1 GLY 376 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 1xwtA1 GLY 376 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 1xwtA1 ASP 377 H -0.05 0.17 0.20 -0.55 8.40 8.17 1xwtA1 ASP 377 HA -0.12 0.12 0.11 -0.75 4.63 3.98 1xwtA1 ASP 377 HB2 -0.41 0.02 0.12 -0.04 2.71 2.39 1xwtA1 ASP 377 HB3 -0.48 -0.01 0.08 -0.04 2.70 2.24 1xwtA1 TYR 378 H 0.06 0.16 -0.24 -0.55 8.29 7.73 1xwtA1 TYR 378 HA 0.11 0.22 0.85 -0.75 4.56 4.98 1xwtA1 TYR 378 HB2 0.09 0.06 0.09 -0.04 3.06 3.25 1xwtA1 TYR 378 HB3 0.13 -0.07 0.20 -0.04 2.98 3.21 1xwtA1 TYR 378 HD2 0.06 0.00 0.03 -0.04 7.15 7.21 1xwtA1 TYR 378 HE2 0.04 0.02 -0.00 -0.04 6.85 6.87 1xwtA1 ARG 379 H 0.10 0.46 -0.30 -0.55 8.46 8.16 1xwtA1 ARG 379 HA 0.13 -0.05 0.13 -0.75 4.34 3.80 1xwtA1 ARG 379 HB2 0.06 0.05 -0.16 -0.04 1.90 1.81 1xwtA1 ARG 379 HB3 0.06 0.07 -0.37 -0.04 1.80 1.52 1xwtA1 ARG 379 HG2 0.08 0.07 -0.06 -0.04 1.67 1.71 1xwtA1 ARG 379 HG3 0.12 -0.03 -0.32 -0.04 1.67 1.40 1xwtA1 ARG 379 HD2 0.05 0.11 -0.13 -0.04 3.22 3.20 1xwtA1 ARG 379 HD3 0.04 -0.12 -0.06 -0.04 3.22 3.04 1xwtA1 TYR 380 H 0.27 0.18 -0.24 -0.55 8.29 7.94 1xwtA1 TYR 380 HA 0.15 0.18 0.41 -0.75 4.56 4.53 1xwtA1 TYR 380 HB2 0.10 0.06 0.28 -0.04 3.06 3.47 1xwtA1 TYR 380 HB3 0.14 0.05 0.15 -0.04 2.98 3.28 1xwtA1 TYR 380 HD2 0.17 0.08 -0.10 -0.04 7.15 7.26 1xwtA1 TYR 380 HE2 0.15 -0.03 -0.07 -0.04 6.85 6.86 1xwtA1 TYR 381 H 0.37 0.19 -0.05 -0.55 8.29 8.25 1xwtA1 TYR 381 HA -0.22 0.11 0.41 -0.75 4.56 4.11 1xwtA1 TYR 381 HB2 0.23 0.03 0.07 -0.04 3.06 3.34 1xwtA1 TYR 381 HB3 0.18 0.02 0.12 -0.04 2.98 3.26 1xwtA1 TYR 381 HD2 0.14 -0.01 -0.01 -0.04 7.15 7.24 1xwtA1 TYR 381 HE2 -0.24 0.02 -0.02 -0.04 6.85 6.57 1xwtA1 ASN 382 H 0.23 0.30 0.00 -0.55 8.53 8.51 1xwtA1 ASN 382 HA 0.07 -0.09 0.47 -0.75 4.76 4.47 1xwtA1 ASN 382 HB2 0.14 0.18 0.09 -0.04 2.88 3.26 1xwtA1 ASN 382 HB3 0.09 0.01 0.03 -0.04 2.79 2.88 1xwtA1 ASN 382 HD21 0.23 0.01 0.09 -0.04 7.03 7.32 1xwtA1 ASN 382 HD22 0.23 0.20 0.04 -0.04 7.74 8.17 1xwtA1 GLY 383 H 0.08 0.52 -0.21 -0.55 8.43 8.28 1xwtA1 GLY 383 HA2 0.07 0.02 0.47 -0.51 4.01 4.07 1xwtA1 GLY 383 HA3 0.06 0.26 0.33 -0.51 4.01 4.16 1xwtA1 SER 384 H 0.01 0.48 -0.16 -0.55 8.46 8.23 1xwtA1 SER 384 HA 0.11 0.05 0.50 -0.75 4.49 4.40 1xwtA1 SER 384 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 1xwtA1 SER 384 HB3 0.28 -0.09 -0.02 -0.04 3.93 4.06 1xwtA1 LEU 385 H -0.14 0.51 -0.09 -0.55 8.37 8.10 1xwtA1 LEU 385 HA -0.27 0.03 0.54 -0.75 4.35 3.89 1xwtA1 LEU 385 HB2 -0.15 0.01 0.18 -0.04 1.64 1.64 1xwtA1 LEU 385 HB3 -0.14 0.02 0.05 -0.04 1.64 1.53 1xwtA1 LEU 385 HG -0.60 0.04 0.06 -0.04 1.64 1.10 1xwtA1 LEU 385 HD13 -0.26 -0.01 -0.08 -0.04 0.93 0.53 1xwtA1 LEU 385 HD23 -0.46 -0.01 -0.02 -0.04 0.89 0.36 1xwtA1 TYR 386 H 0.16 0.46 -0.22 -0.55 8.29 8.14 1xwtA1 TYR 386 HA 0.20 0.01 0.39 -0.75 4.56 4.41 1xwtA1 TYR 386 HB2 0.07 0.05 0.09 -0.04 3.06 3.22 1xwtA1 TYR 386 HB3 0.06 0.10 0.18 -0.04 2.98 3.28 1xwtA1 TYR 386 HD2 0.09 0.00 -0.11 -0.04 7.15 7.08 1xwtA1 TYR 386 HE2 -0.26 0.07 -0.10 -0.04 6.85 6.52 1xwtA1 MET 387 H 0.22 0.53 -0.21 -0.55 8.47 8.46 1xwtA1 MET 387 HA 0.19 0.02 0.37 -0.75 4.52 4.35 1xwtA1 MET 387 HB2 0.23 0.06 0.09 -0.04 2.15 2.49 1xwtA1 MET 387 HB3 0.19 0.11 0.15 -0.04 2.03 2.44 1xwtA1 MET 387 HG2 0.34 -0.03 -0.06 -0.04 2.63 2.85 1xwtA1 MET 387 HG3 0.28 -0.03 -0.25 -0.04 2.56 2.52 1xwtA1 MET 387 HE3 0.26 0.01 -0.00 -0.04 2.10 2.33 1xwtA1 LEU 388 H 0.07 0.46 -0.11 -0.55 8.37 8.24 1xwtA1 LEU 388 HA 0.26 0.02 0.43 -0.75 4.35 4.30 1xwtA1 LEU 388 HB2 -0.09 0.07 0.12 -0.04 1.64 1.71 1xwtA1 LEU 388 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.66 1xwtA1 LEU 388 HG -0.00 0.14 0.07 -0.04 1.64 1.81 1xwtA1 LEU 388 HD13 -0.70 -0.03 -0.03 -0.04 0.93 0.12 1xwtA1 LEU 388 HD23 0.34 -0.01 0.00 -0.04 0.89 1.18 1xwtA1 ALA 389 H -0.01 0.63 -0.22 -0.55 8.40 8.25 1xwtA1 ALA 389 HA -0.08 -0.03 0.37 -0.75 4.34 3.85 1xwtA1 ALA 389 HB3 -0.35 0.02 0.03 -0.04 1.41 1.07 1xwtA1 MET 390 H 0.05 0.60 -0.16 -0.55 8.47 8.41 1xwtA1 MET 390 HA 0.27 -0.00 0.37 -0.75 4.52 4.40 1xwtA1 MET 390 HB2 0.08 0.14 0.16 -0.04 2.15 2.48 1xwtA1 MET 390 HB3 0.13 -0.08 -0.01 -0.04 2.03 2.02 1xwtA1 MET 390 HG2 -0.43 0.13 0.01 -0.04 2.63 2.29 1xwtA1 MET 390 HG3 -0.15 -0.03 -0.05 -0.04 2.56 2.28 1xwtA1 MET 390 HE3 0.13 -0.01 -0.10 -0.04 2.10 2.07 1xwtA1 LEU 391 H 0.20 0.45 -0.29 -0.55 8.37 8.18 1xwtA1 LEU 391 HA 0.17 0.03 0.46 -0.75 4.35 4.26 1xwtA1 LEU 391 HB2 0.33 0.15 0.11 -0.04 1.64 2.20 1xwtA1 LEU 391 HB3 0.22 -0.05 -0.18 -0.04 1.64 1.60 1xwtA1 LEU 391 HG 0.21 0.14 0.03 -0.04 1.64 1.97 1xwtA1 LEU 391 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1xwtA1 LEU 391 HD23 0.12 0.01 -0.10 -0.04 0.89 0.87 1xwtA1 HIS 392 H 0.30 0.55 -0.02 -0.55 8.41 8.69 1xwtA1 HIS 392 HA 0.17 -0.02 0.36 -0.75 4.63 4.39 1xwtA1 HIS 392 HB2 -0.05 0.09 0.16 -0.04 3.26 3.43 1xwtA1 HIS 392 HB3 -0.04 -0.02 0.02 -0.04 3.20 3.11 1xwtA1 HIS 392 HD2 -0.15 0.01 0.04 -0.04 6.97 6.84 1xwtA1 HIS 392 HE1 -0.62 -0.05 -0.07 -0.04 7.75 6.98 1xwtA1 VAL 393 H 0.20 0.57 -0.28 -0.55 8.24 8.18 1xwtA1 VAL 393 HA 0.10 0.13 0.75 -0.75 4.13 4.35 1xwtA1 VAL 393 HB 0.36 -0.14 0.11 -0.04 2.12 2.41 1xwtA1 VAL 393 HG13 0.07 0.05 -0.13 -0.04 0.97 0.92 1xwtA1 VAL 393 HG23 0.49 0.05 -0.12 -0.04 0.95 1.33 1xwtA1 SER 394 H 0.17 0.36 -0.34 -0.55 8.46 8.11 1xwtA1 SER 394 HA 0.11 0.01 0.85 -0.75 4.49 4.71 1xwtA1 SER 394 HB2 0.15 -0.10 0.09 -0.04 3.95 4.06 1xwtA1 SER 394 HB3 0.25 0.04 -0.02 -0.04 3.93 4.15 1xwtA1 GLY 395 H 0.13 0.18 -0.10 -0.55 8.43 8.09 1xwtA1 GLY 395 HA2 0.20 0.16 0.30 -0.51 4.01 4.16 1xwtA1 GLY 395 HA3 0.10 0.06 0.42 -0.51 4.01 4.08 1xwtA1 ASN 396 H 0.11 0.33 -0.09 -0.55 8.53 8.33 1xwtA1 ASN 396 HA -0.03 0.23 0.68 -0.75 4.76 4.89 1xwtA1 ASN 396 HB2 0.09 -0.02 0.05 -0.04 2.88 2.97 1xwtA1 ASN 396 HB3 0.04 0.02 0.04 -0.04 2.79 2.84 1xwtA1 ASN 396 HD21 0.07 -0.07 -0.06 -0.04 7.03 6.93 1xwtA1 ASN 396 HD22 0.10 -0.02 -0.08 -0.04 7.74 7.70 1xwtA1 PHE 397 H 0.15 0.14 -0.20 -0.55 8.34 7.87 1xwtA1 PHE 397 HA -0.03 0.14 0.74 -0.75 4.62 4.71 1xwtA1 PHE 397 HB2 -0.31 -0.07 -0.23 -0.04 3.15 2.50 1xwtA1 PHE 397 HB3 -0.27 -0.00 0.09 -0.04 3.06 2.83 1xwtA1 PHE 397 HD2 -0.04 -0.00 -0.18 -0.04 7.28 7.01 1xwtA1 PHE 397 HE2 0.32 -0.04 -0.10 -0.04 7.38 7.51 1xwtA1 PHE 397 HZ 0.30 -0.05 -0.07 -0.04 7.32 7.46 1xwtA1 LYS 398 H -0.19 0.29 0.07 -0.55 8.42 8.04 1xwtA1 LYS 398 HA -0.26 0.15 0.81 -0.75 4.32 4.27 1xwtA1 LYS 398 HB2 -0.57 0.02 -0.11 -0.04 1.87 1.17 1xwtA1 LYS 398 HB3 -0.76 0.03 -0.08 -0.04 1.79 0.94 1xwtA1 LYS 398 HG2 -1.78 0.01 -0.25 -0.04 1.46 -0.60 1xwtA1 LYS 398 HG3 -0.47 -0.04 -0.54 -0.04 1.46 0.36 1xwtA1 LYS 398 HD2 -0.31 0.00 -0.06 -0.04 1.69 1.29 1xwtA1 LYS 398 HD3 -0.60 -0.02 -0.06 -0.04 1.68 0.96 1xwtA1 LYS 398 HE2 -0.49 -0.02 -0.00 -0.04 2.99 2.44 1xwtA1 LYS 398 HE3 -0.22 0.14 0.06 -0.04 2.99 2.93 1xwtA1 PHE 399 H 0.06 0.19 0.06 -0.55 8.34 8.10 1xwtA1 PHE 399 HA -0.41 0.13 0.80 -0.75 4.62 4.40 1xwtA1 PHE 399 HB2 -0.17 0.02 0.10 -0.04 3.15 3.06 1xwtA1 PHE 399 HB3 -0.35 0.02 -0.11 -0.04 3.06 2.58 1xwtA1 PHE 399 HD2 -0.86 0.06 -0.33 -0.04 7.28 6.11 1xwtA1 PHE 399 HE2 0.04 0.03 -0.16 -0.04 7.38 7.25 1xwtA1 PHE 399 HZ 0.05 -0.14 -0.29 -0.04 7.32 6.90 1xwtA1 TYR 400 H -0.03 0.19 0.02 -0.55 8.29 7.92 1xwtA1 TYR 400 HA 0.03 0.16 0.76 -0.75 4.56 4.75 1xwtA1 TYR 400 HB2 -0.23 -0.05 0.15 -0.04 3.06 2.89 1xwtA1 TYR 400 HB3 -0.15 0.06 -0.05 -0.04 2.98 2.81 1xwtA1 TYR 400 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.83 1xwtA1 TYR 400 HE2 -0.18 0.01 -0.04 -0.04 6.85 6.59 1xwtA1 ASN 401 H 0.19 0.18 0.06 -0.55 8.53 8.42 1xwtA1 ASN 401 HA 0.20 0.03 0.50 -0.75 4.76 4.74 1xwtA1 ASN 401 HB2 0.14 -0.03 0.08 -0.04 2.88 3.03 1xwtA1 ASN 401 HB3 0.11 0.19 -0.04 -0.04 2.79 3.00 1xwtA1 ASN 401 HD21 0.13 -0.01 -0.01 -0.04 7.03 7.11 1xwtA1 ASN 401 HD22 0.12 -0.01 0.01 -0.04 7.74 7.82 1xwtA1 ASN 402 H -0.02 0.11 0.15 -0.55 8.53 8.23 1xwtA1 ASN 402 HA -0.20 0.11 0.69 -0.75 4.76 4.61 1xwtA1 ASN 402 HB2 -0.20 0.03 0.09 -0.04 2.88 2.76 1xwtA1 ASN 402 HB3 -0.70 -0.02 0.00 -0.04 2.79 2.03 1xwtA1 ASN 402 HD21 0.04 0.23 0.13 -0.04 7.03 7.39 1xwtA1 ASN 402 HD22 0.04 -0.02 0.08 -0.04 7.74 7.80 1xwtA1 THR 403 H -0.40 0.18 0.16 -0.55 8.28 7.67 1xwtA1 THR 403 HA -0.22 0.19 0.83 -0.75 4.39 4.44 1xwtA1 THR 403 HB -0.11 -0.11 0.02 -0.04 4.32 4.08 1xwtA1 THR 403 HG23 -0.08 0.06 -0.07 -0.04 1.22 1.09 1xwtA1 PHE 404 H 0.02 0.24 0.03 -0.55 8.34 8.09 1xwtA1 PHE 404 HA -0.06 0.20 0.65 -0.75 4.62 4.66 1xwtA1 PHE 404 HB2 -0.01 0.04 0.03 -0.04 3.15 3.16 1xwtA1 PHE 404 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 1xwtA1 PHE 404 HD2 -0.06 -0.02 -0.10 -0.04 7.28 7.06 1xwtA1 PHE 404 HE2 -0.16 0.08 -0.07 -0.04 7.38 7.19 1xwtA1 PHE 404 HZ 0.06 0.09 -0.08 -0.04 7.32 7.35