============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. PHE 3 1.000 39.806 -9.501 25.726 -99.200 -91.000 TRP 16 1.040 19.114 -7.724 30.787 -99.200 -91.000 TRP6 16 1.020 18.338 -6.204 32.424 -99.200 -91.000 TRP 17 1.040 26.358 -10.905 26.685 -99.200 -91.000 TRP6 17 1.020 26.837 -8.680 26.051 -99.200 -91.000 HIS 18 0.900 19.247 -11.825 26.162 -99.200 -91.000 TYR 40 0.840 24.876 3.218 18.654 -99.200 -91.000 TYR 54 0.840 32.513 2.177 33.352 -99.200 -91.000 TYR 55 0.840 29.859 -5.170 37.234 -99.200 -91.000 PHE 58 1.000 21.979 -8.694 23.872 -99.200 -91.000 TYR 60 0.840 17.623 -6.667 24.697 -99.200 -91.000 TYR 74 0.840 2.458 -4.400 4.296 -99.200 -91.000 TYR 78 0.840 11.404 8.526 6.942 -99.200 -91.000 TRP 84 1.040 15.607 -2.061 24.009 -99.200 -91.000 TRP6 84 1.020 14.971 -3.211 22.038 -99.200 -91.000 PHE 87 1.000 21.324 1.329 33.567 -99.200 -91.000 TYR 89 0.840 19.209 4.090 38.046 -99.200 -91.000 HIS 91 0.900 25.387 5.086 44.243 -99.200 -91.000 PHE 117 1.000 20.179 12.176 33.050 -99.200 -91.000 TYR 121 0.840 31.535 13.979 24.180 -99.200 -91.000 TYR 127 0.840 33.783 7.056 29.997 -99.200 -91.000 TYR 132 0.840 17.176 5.150 42.511 -99.200 -91.000 TYR 137 0.840 16.197 10.217 35.267 -99.200 -91.000 PHE 139 1.000 19.643 8.353 29.014 -99.200 -91.000 PHE 143 1.000 27.335 8.216 19.658 -99.200 -91.000 PHE 165 1.000 13.993 2.090 26.866 -99.200 -91.000 PHE 169 1.000 18.300 -3.232 42.164 -99.200 -91.000 PHE 204 1.000 7.398 -16.355 29.480 -99.200 -91.000 TYR 209 0.840 11.862 -18.029 28.131 -99.200 -91.000 TYR 210 0.840 11.298 -20.512 19.523 -99.200 -91.000 PHE 211 1.000 4.475 -17.764 23.533 -99.200 -91.000 HIS 214 0.900 3.529 -21.284 13.292 -99.200 -91.000 HIS 216 0.900 -2.289 -14.979 20.443 -99.200 -91.000 TRP 225 1.040 2.826 -11.227 38.023 -99.200 -91.000 TRP6 225 1.020 3.661 -11.447 40.226 -99.200 -91.000 TYR 227 0.840 9.454 -11.385 36.762 -99.200 -91.000 PHE 228 1.000 6.629 -10.763 29.493 -99.200 -91.000 TYR 233 0.840 14.237 -10.402 22.491 -99.200 -91.000 PHE 240 1.000 -2.872 -10.715 30.941 -99.200 -91.000 HIS 252 0.900 12.082 -3.312 35.248 -99.200 -91.000 TYR 260 0.840 3.260 -12.712 16.548 -99.200 -91.000 TRP 262 1.040 1.233 -3.378 9.473 -99.200 -91.000 TRP6 262 1.020 -0.288 -2.760 7.767 -99.200 -91.000 TYR 263 0.840 -4.562 -4.765 9.738 -99.200 -91.000 TYR 270 0.840 -1.354 -16.364 15.044 -99.200 -91.000 TRP 284 1.040 1.080 -4.949 26.389 -99.200 -91.000 TRP6 284 1.020 2.185 -6.604 27.669 -99.200 -91.000 PHE 295 1.000 -2.441 -4.686 30.893 -99.200 -91.000 PHE 307 1.000 -3.926 -3.318 13.501 -99.200 -91.000 TRP 312 1.040 -8.638 -5.906 28.735 -99.200 -91.000 TRP6 312 1.020 -6.279 -5.844 28.576 -99.200 -91.000 TYR 327 0.840 4.500 -0.652 27.845 -99.200 -91.000 PHE 333 1.000 12.059 0.941 13.166 -99.200 -91.000 TYR 334 0.840 5.817 -4.055 10.360 -99.200 -91.000 TYR 343 0.840 -9.451 0.050 27.778 -99.200 -91.000 PHE 352 1.000 11.224 5.686 23.817 -99.200 -91.000 TYR 353 0.840 3.102 5.047 24.737 -99.200 -91.000 HIS 354 0.900 9.964 3.922 17.015 -99.200 -91.000 TYR 363 0.840 -9.329 6.945 21.479 -99.200 -91.000 TYR 364 0.840 -12.114 4.316 26.912 -99.200 -91.000 TRP 375 1.040 12.005 8.806 17.284 -99.200 -91.000 TRP6 375 1.020 14.301 8.470 17.755 -99.200 -91.000 PHE 385 1.000 -9.392 16.194 21.245 -99.200 -91.000 TRP 387 1.040 -9.294 7.812 14.973 -99.200 -91.000 TRP6 387 1.020 -9.245 7.761 12.611 -99.200 -91.000 PHE 397 1.000 -3.551 12.626 27.881 -99.200 -91.000 HIS 404 0.900 14.353 12.842 17.343 -99.200 -91.000 TYR 407 0.840 3.331 14.167 12.451 -99.200 -91.000 PHE 417 1.000 -1.703 19.492 22.977 -99.200 -91.000 TYR 423 0.840 -15.113 3.876 13.346 -99.200 -91.000 TYR 425 0.840 -20.881 8.702 9.090 -99.200 -91.000 HIS 434 0.900 -14.845 19.746 8.511 -99.200 -91.000 TRP 448 1.040 -4.466 17.580 26.291 -99.200 -91.000 TRP6 448 1.020 -5.732 18.616 24.580 -99.200 -91.000 PHE 451 1.000 1.413 17.199 26.040 -99.200 -91.000 PHE 461 1.000 -5.384 24.688 17.794 -99.200 -91.000 PHE 482 1.000 5.199 25.850 14.113 -99.200 -91.000 TRP 493 1.040 -6.476 22.034 10.338 -99.200 -91.000 TRP6 493 1.020 -7.723 20.194 11.158 -99.200 -91.000 TRP 497 1.040 -16.261 19.014 12.758 -99.200 -91.000 TRP6 497 1.020 -16.765 16.764 12.222 -99.200 -91.000 TYR 498 0.840 -22.729 23.365 11.127 -99.200 -91.000 PHE 511 1.000 -8.454 24.529 22.464 -99.200 -91.000 PHE 516 1.000 2.280 27.698 20.496 -99.200 -91.000 TYR 541 0.840 -16.236 25.892 16.735 -99.200 -91.000 HIS 546 0.900 -11.549 32.372 26.088 -99.200 -91.000 TYR 547 0.840 -4.223 32.481 21.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0cA1 ARG 16 HA -0.09 -0.09 0.16 -0.75 4.34 3.56 1x0cA1 ARG 16 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.83 1x0cA1 ARG 16 HB3 -0.05 -0.05 0.05 -0.04 1.80 1.71 1x0cA1 ARG 16 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.50 1x0cA1 ARG 16 HG3 -0.07 0.12 -0.17 -0.04 1.67 1.51 1x0cA1 ARG 16 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 1x0cA1 ARG 16 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 1x0cA1 GLU 17 H -0.09 0.02 0.08 -0.55 8.60 8.06 1x0cA1 GLU 17 HA -0.25 0.02 0.44 -0.75 4.29 3.75 1x0cA1 GLU 17 HB2 -0.04 0.00 0.05 -0.04 2.09 2.07 1x0cA1 GLU 17 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 1x0cA1 GLU 17 HG2 -0.08 0.00 0.04 -0.04 2.34 2.26 1x0cA1 GLU 17 HG3 -0.05 -0.03 0.08 -0.04 2.34 2.30 1x0cA1 PHE 18 H -0.17 0.02 0.17 -0.55 8.34 7.82 1x0cA1 PHE 18 HA -0.04 0.11 0.44 -0.75 4.62 4.37 1x0cA1 PHE 18 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.12 1x0cA1 PHE 18 HB3 -0.06 0.01 -0.01 -0.04 3.06 2.97 1x0cA1 PHE 18 HD2 -0.04 -0.00 0.04 -0.04 7.28 7.24 1x0cA1 PHE 18 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.30 1x0cA1 PHE 18 HZ -0.02 -0.02 0.00 -0.04 7.32 7.23 1x0cA1 MET 19 H 0.08 0.27 0.19 -0.55 8.47 8.46 1x0cA1 MET 19 HA -0.03 0.09 0.69 -0.75 4.52 4.51 1x0cA1 MET 19 HB2 -0.02 0.00 -0.01 -0.04 2.15 2.08 1x0cA1 MET 19 HB3 -0.06 0.01 0.04 -0.04 2.03 1.99 1x0cA1 MET 19 HG2 0.02 0.09 -0.04 -0.04 2.63 2.67 1x0cA1 MET 19 HG3 0.00 0.15 -0.41 -0.04 2.56 2.26 1x0cA1 MET 19 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1x0cA1 ALA 20 H -0.36 0.10 0.11 -0.55 8.40 7.70 1x0cA1 ALA 20 HA -0.48 0.05 0.44 -0.75 4.34 3.59 1x0cA1 ALA 20 HB3 -1.53 0.01 0.02 -0.04 1.41 -0.13 1x0cA1 VAL 21 H -0.24 0.15 0.21 -0.55 8.24 7.82 1x0cA1 VAL 21 HA -0.04 0.17 0.89 -0.75 4.13 4.40 1x0cA1 VAL 21 HB -0.08 -0.02 0.21 -0.04 2.12 2.19 1x0cA1 VAL 21 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 1x0cA1 VAL 21 HG23 -0.06 0.04 -0.07 -0.04 0.95 0.82 1x0cA1 THR 22 H 0.06 0.17 0.08 -0.55 8.28 8.04 1x0cA1 THR 22 HA 0.15 0.21 0.90 -0.75 4.39 4.90 1x0cA1 THR 22 HB 0.14 0.25 -0.12 -0.04 4.32 4.55 1x0cA1 THR 22 HG23 0.15 0.01 -0.30 -0.04 1.22 1.04 1x0cA1 ALA 23 H -0.05 0.13 0.16 -0.55 8.40 8.10 1x0cA1 ALA 23 HA -0.66 0.13 0.77 -0.75 4.34 3.83 1x0cA1 ALA 23 HB3 -0.70 -0.00 -0.03 -0.04 1.41 0.64 1x0cA1 ASN 24 H -0.16 0.12 0.04 -0.55 8.53 7.98 1x0cA1 ASN 24 HA 0.03 0.15 0.72 -0.75 4.76 4.90 1x0cA1 ASN 24 HB2 0.04 0.07 -0.14 -0.04 2.88 2.81 1x0cA1 ASN 24 HB3 0.02 -0.05 0.21 -0.04 2.79 2.94 1x0cA1 ASN 24 HD21 0.05 -0.01 0.03 -0.04 7.03 7.07 1x0cA1 ASN 24 HD22 0.06 -0.00 0.04 -0.04 7.74 7.79 1x0cA1 ASN 25 H 0.06 0.64 0.24 -0.55 8.53 8.91 1x0cA1 ASN 25 HA 0.06 0.22 0.80 -0.75 4.76 5.08 1x0cA1 ASN 25 HB2 0.02 -0.09 0.22 -0.04 2.88 2.99 1x0cA1 ASN 25 HB3 -0.02 0.09 -0.01 -0.04 2.79 2.82 1x0cA1 ASN 25 HD21 -0.16 0.04 0.01 -0.04 7.03 6.87 1x0cA1 ASN 25 HD22 -0.17 0.02 -0.01 -0.04 7.74 7.53 1x0cA1 SER 26 H 0.05 0.16 0.15 -0.55 8.46 8.27 1x0cA1 SER 26 HA 0.18 0.16 0.39 -0.75 4.49 4.47 1x0cA1 SER 26 HB2 -0.07 0.05 0.09 -0.04 3.95 3.98 1x0cA1 SER 26 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 1x0cA1 GLN 27 H 0.04 -0.05 -0.30 -0.55 8.47 7.62 1x0cA1 GLN 27 HA -0.16 0.21 0.89 -0.75 4.36 4.55 1x0cA1 GLN 27 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.08 1x0cA1 GLN 27 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1x0cA1 GLN 27 HG2 -0.12 0.08 -0.14 -0.04 2.40 2.18 1x0cA1 GLN 27 HG3 -0.08 -0.11 -0.12 -0.04 2.39 2.04 1x0cA1 GLN 27 HE21 -0.55 0.06 -0.02 -0.04 6.97 6.43 1x0cA1 GLN 27 HE22 -0.22 0.00 -0.04 -0.04 7.69 7.39 1x0cA1 LEU 28 H 0.20 0.04 -0.11 -0.55 8.37 7.95 1x0cA1 LEU 28 HA 0.41 0.38 0.84 -0.75 4.35 5.22 1x0cA1 LEU 28 HB2 0.12 0.07 -0.27 -0.04 1.64 1.51 1x0cA1 LEU 28 HB3 -0.00 -0.14 -0.05 -0.04 1.64 1.41 1x0cA1 LEU 28 HG -0.03 -0.04 -0.35 -0.04 1.64 1.18 1x0cA1 LEU 28 HD13 0.01 0.08 -0.05 -0.04 0.93 0.92 1x0cA1 LEU 28 HD23 -0.05 -0.02 -0.19 -0.04 0.89 0.59 1x0cA1 LEU 29 H 0.27 0.72 0.28 -0.55 8.37 9.09 1x0cA1 LEU 29 HA 0.09 0.25 0.83 -0.75 4.35 4.77 1x0cA1 LEU 29 HB2 -0.09 0.01 -0.06 -0.04 1.64 1.46 1x0cA1 LEU 29 HB3 0.08 -0.09 0.17 -0.04 1.64 1.75 1x0cA1 LEU 29 HG 0.54 0.03 -0.23 -0.04 1.64 1.94 1x0cA1 LEU 29 HD13 0.11 0.07 0.17 -0.04 0.93 1.23 1x0cA1 LEU 29 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1x0cA1 THR 30 H 0.11 0.61 0.39 -0.55 8.28 8.84 1x0cA1 THR 30 HA -0.27 0.21 1.02 -0.75 4.39 4.59 1x0cA1 THR 30 HB -0.12 0.06 0.29 -0.04 4.32 4.52 1x0cA1 THR 30 HG23 -0.09 -0.00 -0.17 -0.04 1.22 0.92 1x0cA1 TRP 31 H -0.46 0.21 0.35 -0.55 7.97 7.53 1x0cA1 TRP 31 HA 0.13 0.16 0.81 -0.75 4.62 4.96 1x0cA1 TRP 31 HB2 -0.02 0.04 0.14 -0.04 3.23 3.35 1x0cA1 TRP 31 HB3 0.07 0.13 -0.12 -0.04 3.23 3.28 1x0cA1 TRP 31 HD1 -0.03 0.01 -0.15 -0.04 7.22 7.02 1x0cA1 TRP 31 HE1 0.48 0.05 0.02 -0.04 10.20 10.71 1x0cA1 TRP 31 HE3 0.10 0.03 -0.51 -0.04 7.59 7.17 1x0cA1 TRP 31 HZ2 0.32 0.09 -0.01 -0.04 7.44 7.80 1x0cA1 TRP 31 HZ3 0.09 -0.02 -0.08 -0.04 7.13 7.08 1x0cA1 TRP 31 HH2 0.16 0.03 -0.21 -0.04 7.19 7.13 1x0cA1 TRP 32 H 0.33 0.29 0.23 -0.55 7.97 8.27 1x0cA1 TRP 32 HA 0.09 0.12 0.80 -0.75 4.62 4.87 1x0cA1 TRP 32 HB2 0.07 0.01 -0.27 -0.04 3.23 3.00 1x0cA1 TRP 32 HB3 0.04 0.02 -0.10 -0.04 3.23 3.15 1x0cA1 TRP 32 HD1 0.07 -0.03 -0.27 -0.04 7.22 6.96 1x0cA1 TRP 32 HE1 0.10 0.04 0.00 -0.04 10.20 10.30 1x0cA1 TRP 32 HE3 0.08 0.13 -0.14 -0.04 7.59 7.61 1x0cA1 TRP 32 HZ2 0.01 0.03 0.00 -0.04 7.44 7.44 1x0cA1 TRP 32 HZ3 -0.09 0.08 -0.24 -0.04 7.13 6.84 1x0cA1 TRP 32 HH2 -0.11 0.04 0.01 -0.04 7.19 7.08 1x0cA1 HIS 33 H -0.95 0.26 0.13 -0.55 8.41 7.30 1x0cA1 HIS 33 HA -0.13 0.19 0.80 -0.75 4.63 4.73 1x0cA1 HIS 33 HB2 -1.31 -0.01 0.07 -0.04 3.26 1.97 1x0cA1 HIS 33 HB3 -0.42 -0.05 -0.05 -0.04 3.20 2.63 1x0cA1 HIS 33 HD2 -2.16 -0.04 -0.19 -0.04 6.97 4.54 1x0cA1 HIS 33 HE1 0.12 0.21 -0.24 -0.04 7.75 7.79 1x0cA1 ASN 34 H 0.10 0.23 0.11 -0.55 8.53 8.43 1x0cA1 ASN 34 HA 0.25 0.13 0.60 -0.75 4.76 4.99 1x0cA1 ASN 34 HB2 0.10 0.02 0.10 -0.04 2.88 3.06 1x0cA1 ASN 34 HB3 0.11 0.04 0.14 -0.04 2.79 3.04 1x0cA1 ASN 34 HD21 0.12 0.03 0.00 -0.04 7.03 7.14 1x0cA1 ASN 34 HD22 0.10 0.02 0.03 -0.04 7.74 7.85 1x0cA1 THR 35 H 0.00 0.03 -0.33 -0.55 8.28 7.43 1x0cA1 THR 35 HA 0.01 0.25 0.87 -0.75 4.39 4.77 1x0cA1 THR 35 HB -0.04 -0.06 0.15 -0.04 4.32 4.33 1x0cA1 THR 35 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1x0cA1 GLY 36 H 0.01 0.22 -0.41 -0.55 8.43 7.70 1x0cA1 GLY 36 HA2 0.01 0.18 0.54 -0.51 4.01 4.23 1x0cA1 GLY 36 HA3 0.08 0.03 0.29 -0.51 4.01 3.90 1x0cA1 GLU 37 H -0.04 0.64 0.27 -0.55 8.60 8.93 1x0cA1 GLU 37 HA -0.03 0.16 0.92 -0.75 4.29 4.58 1x0cA1 GLU 37 HB2 -0.04 0.05 -0.17 -0.04 2.09 1.89 1x0cA1 GLU 37 HB3 -0.05 -0.05 -0.07 -0.04 1.99 1.78 1x0cA1 GLU 37 HG2 -0.03 0.06 -0.46 -0.04 2.34 1.86 1x0cA1 GLU 37 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.26 1x0cA1 ILE 38 H -0.04 0.18 0.09 -0.55 8.25 7.93 1x0cA1 ILE 38 HA -0.08 0.22 0.62 -0.75 4.18 4.19 1x0cA1 ILE 38 HB -0.04 -0.02 0.17 -0.04 1.89 1.96 1x0cA1 ILE 38 HG12 -0.05 -0.02 -0.02 -0.04 1.49 1.36 1x0cA1 ILE 38 HG13 -0.05 0.00 0.00 -0.04 1.21 1.13 1x0cA1 ILE 38 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1x0cA1 ILE 38 HD13 -0.11 0.01 -0.22 -0.04 0.88 0.52 1x0cA1 ASN 39 H -0.05 0.35 0.16 -0.55 8.53 8.45 1x0cA1 ASN 39 HA -0.03 0.02 0.61 -0.75 4.76 4.60 1x0cA1 ASN 39 HB2 -0.03 0.07 -0.42 -0.04 2.88 2.45 1x0cA1 ASN 39 HB3 -0.03 0.05 -0.07 -0.04 2.79 2.69 1x0cA1 ASN 39 HD21 -0.02 -0.00 -0.20 -0.04 7.03 6.77 1x0cA1 ASN 39 HD22 -0.02 -0.04 -0.17 -0.04 7.74 7.47 1x0cA1 THR 40 H -0.03 0.13 0.09 -0.55 8.28 7.92 1x0cA1 THR 40 HA -0.03 0.28 0.93 -0.75 4.39 4.82 1x0cA1 THR 40 HB -0.05 0.06 0.17 -0.04 4.32 4.47 1x0cA1 THR 40 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 1x0cA1 GLN 41 H -0.02 -0.07 0.02 -0.55 8.47 7.84 1x0cA1 GLN 41 HA -0.03 0.22 0.73 -0.75 4.36 4.53 1x0cA1 GLN 41 HB2 -0.02 0.01 0.05 -0.04 2.15 2.16 1x0cA1 GLN 41 HB3 -0.03 0.08 -0.14 -0.04 2.02 1.90 1x0cA1 GLN 41 HG2 -0.02 -0.18 -0.03 -0.04 2.40 2.12 1x0cA1 GLN 41 HG3 -0.02 0.06 -0.09 -0.04 2.39 2.30 1x0cA1 GLN 41 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1x0cA1 GLN 41 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1x0cA1 THR 42 H -0.01 -0.06 0.09 -0.55 8.28 7.75 1x0cA1 THR 42 HA 0.00 0.48 1.08 -0.75 4.39 5.20 1x0cA1 THR 42 HB -0.00 0.11 0.16 -0.04 4.32 4.54 1x0cA1 THR 42 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 1x0cA1 PRO 43 HA 0.01 0.15 0.51 -0.51 4.44 4.60 1x0cA1 PRO 43 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.18 1x0cA1 PRO 43 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1x0cA1 PRO 43 HG2 0.02 -0.04 0.01 -0.04 2.03 1.98 1x0cA1 PRO 43 HG3 0.03 0.14 -0.10 -0.04 2.03 2.06 1x0cA1 PRO 43 HD2 0.00 0.01 0.19 -0.04 3.68 3.84 1x0cA1 PRO 43 HD3 0.01 0.43 0.24 -0.04 3.65 4.29 1x0cA1 VAL 44 H -0.01 0.11 0.11 -0.55 8.24 7.91 1x0cA1 VAL 44 HA -0.03 0.09 0.56 -0.75 4.13 3.99 1x0cA1 VAL 44 HB -0.05 -0.08 -0.06 -0.04 2.12 1.89 1x0cA1 VAL 44 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 1x0cA1 VAL 44 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 1x0cA1 ALA 45 H -0.05 0.07 0.05 -0.55 8.40 7.92 1x0cA1 ALA 45 HA -0.07 0.09 0.40 -0.75 4.34 4.00 1x0cA1 ALA 45 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1x0cA1 ASP 46 H -0.18 0.11 0.14 -0.55 8.40 7.92 1x0cA1 ASP 46 HA -0.33 0.12 0.34 -0.75 4.63 4.01 1x0cA1 ASP 46 HB2 -0.42 -0.08 0.13 -0.04 2.71 2.30 1x0cA1 ASP 46 HB3 -1.68 0.03 -0.05 -0.04 2.70 0.96 1x0cA1 GLY 47 H -0.12 -0.00 -0.21 -0.55 8.43 7.56 1x0cA1 GLY 47 HA2 0.07 0.16 0.48 -0.51 4.01 4.21 1x0cA1 GLY 47 HA3 0.01 -0.05 0.26 -0.51 4.01 3.73 1x0cA1 ASN 48 H -0.08 0.43 -0.57 -0.55 8.53 7.76 1x0cA1 ASN 48 HA -0.09 0.20 0.84 -0.75 4.76 4.96 1x0cA1 ASN 48 HB2 -0.07 -0.05 0.01 -0.04 2.88 2.73 1x0cA1 ASN 48 HB3 -0.07 0.01 -0.03 -0.04 2.79 2.66 1x0cA1 ASN 48 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.92 1x0cA1 ASN 48 HD22 -0.04 -0.08 -0.03 -0.04 7.74 7.55 1x0cA1 VAL 49 H -0.15 0.50 0.13 -0.55 8.24 8.17 1x0cA1 VAL 49 HA -0.42 0.19 0.88 -0.75 4.13 4.03 1x0cA1 VAL 49 HB -0.43 -0.11 -0.02 -0.04 2.12 1.51 1x0cA1 VAL 49 HG13 -0.68 0.04 -0.15 -0.04 0.97 0.15 1x0cA1 VAL 49 HG23 -0.76 0.02 -0.24 -0.04 0.95 -0.07 1x0cA1 ARG 50 H -0.12 0.16 0.13 -0.55 8.46 8.08 1x0cA1 ARG 50 HA -0.05 0.17 0.57 -0.75 4.34 4.27 1x0cA1 ARG 50 HB2 0.00 -0.05 0.19 -0.04 1.90 2.00 1x0cA1 ARG 50 HB3 0.03 0.12 0.25 -0.04 1.80 2.15 1x0cA1 ARG 50 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.59 1x0cA1 ARG 50 HG3 -0.02 -0.01 0.13 -0.04 1.67 1.72 1x0cA1 ARG 50 HD2 0.06 0.15 -0.15 -0.04 3.22 3.23 1x0cA1 ARG 50 HD3 0.01 0.09 -0.04 -0.04 3.22 3.24 1x0cA1 GLN 51 H -0.09 0.56 0.37 -0.55 8.47 8.76 1x0cA1 GLN 51 HA -0.37 0.24 1.01 -0.75 4.36 4.49 1x0cA1 GLN 51 HB2 -0.16 -0.05 -0.01 -0.04 2.15 1.90 1x0cA1 GLN 51 HB3 -0.22 -0.08 -0.13 -0.04 2.02 1.55 1x0cA1 GLN 51 HG2 -0.52 0.22 -0.01 -0.04 2.40 2.05 1x0cA1 GLN 51 HG3 -1.45 0.07 0.15 -0.04 2.39 1.12 1x0cA1 GLN 51 HE21 -0.47 -0.04 0.03 -0.04 6.97 6.44 1x0cA1 GLN 51 HE22 -0.91 -0.00 0.08 -0.04 7.69 6.81 1x0cA1 SER 52 H -0.38 0.63 0.19 -0.55 8.46 8.34 1x0cA1 SER 52 HA -0.12 0.00 0.48 -0.75 4.49 4.09 1x0cA1 SER 52 HB2 -0.09 0.11 0.04 -0.04 3.95 3.97 1x0cA1 SER 52 HB3 -0.18 0.17 0.19 -0.04 3.93 4.07 1x0cA1 GLY 53 H -0.13 0.12 0.20 -0.55 8.43 8.07 1x0cA1 GLY 53 HA2 -0.13 0.22 0.73 -0.51 4.01 4.33 1x0cA1 GLY 53 HA3 -0.12 -0.01 0.31 -0.51 4.01 3.69 1x0cA1 LEU 54 H -0.23 -0.04 -0.03 -0.55 8.37 7.52 1x0cA1 LEU 54 HA -0.30 0.15 0.80 -0.75 4.35 4.25 1x0cA1 LEU 54 HB2 -0.34 -0.03 0.03 -0.04 1.64 1.25 1x0cA1 LEU 54 HB3 -0.75 0.02 0.06 -0.04 1.64 0.93 1x0cA1 LEU 54 HG -1.04 0.02 -0.08 -0.04 1.64 0.50 1x0cA1 LEU 54 HD13 -0.29 -0.01 0.05 -0.04 0.93 0.64 1x0cA1 LEU 54 HD23 -0.42 0.02 -0.01 -0.04 0.89 0.43 1x0cA1 TYR 55 H -0.18 -0.00 -0.05 -0.55 8.29 7.50 1x0cA1 TYR 55 HA -0.11 0.36 1.13 -0.75 4.56 5.20 1x0cA1 TYR 55 HB2 -0.10 -0.04 0.02 -0.04 3.06 2.89 1x0cA1 TYR 55 HB3 -0.05 0.06 -0.11 -0.04 2.98 2.84 1x0cA1 TYR 55 HD2 -0.10 0.02 -0.10 -0.04 7.15 6.93 1x0cA1 TYR 55 HE2 -0.34 0.03 -0.16 -0.04 6.85 6.34 1x0cA1 SER 56 H 0.04 0.76 0.36 -0.55 8.46 9.07 1x0cA1 SER 56 HA -0.02 0.12 0.87 -0.75 4.49 4.71 1x0cA1 SER 56 HB2 -0.03 -0.01 -0.06 -0.04 3.95 3.81 1x0cA1 SER 56 HB3 -0.04 0.08 0.11 -0.04 3.93 4.05 1x0cA1 VAL 57 H 0.00 0.25 0.21 -0.55 8.24 8.15 1x0cA1 VAL 57 HA -0.03 0.39 1.18 -0.75 4.13 4.92 1x0cA1 VAL 57 HB -0.04 0.10 0.06 -0.04 2.12 2.20 1x0cA1 VAL 57 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 1x0cA1 VAL 57 HG23 -0.03 -0.02 -0.30 -0.04 0.95 0.55 1x0cA1 LYS 58 H -0.03 0.64 0.35 -0.55 8.42 8.83 1x0cA1 LYS 58 HA 0.02 0.29 0.83 -0.75 4.32 4.71 1x0cA1 LYS 58 HB2 -0.03 -0.00 -0.03 -0.04 1.87 1.77 1x0cA1 LYS 58 HB3 0.17 -0.08 -0.22 -0.04 1.79 1.62 1x0cA1 LYS 58 HG2 -0.03 -0.02 -0.28 -0.04 1.46 1.09 1x0cA1 LYS 58 HG3 -0.05 -0.05 -0.42 -0.04 1.46 0.89 1x0cA1 LYS 58 HD2 -0.13 0.01 -0.15 -0.04 1.69 1.38 1x0cA1 LYS 58 HD3 -0.02 0.03 -0.20 -0.04 1.68 1.44 1x0cA1 LYS 58 HE2 -0.13 0.01 -0.08 -0.04 2.99 2.75 1x0cA1 LYS 58 HE3 -0.12 -0.03 -0.08 -0.04 2.99 2.71 1x0cA1 VAL 59 H 0.05 0.63 0.32 -0.55 8.24 8.70 1x0cA1 VAL 59 HA -0.01 0.33 1.15 -0.75 4.13 4.85 1x0cA1 VAL 59 HB -0.29 -0.03 -0.00 -0.04 2.12 1.76 1x0cA1 VAL 59 HG13 -0.56 -0.00 -0.23 -0.04 0.97 0.14 1x0cA1 VAL 59 HG23 -0.54 0.00 -0.30 -0.04 0.95 0.08 1x0cA1 GLN 60 H -0.16 0.64 0.30 -0.55 8.47 8.71 1x0cA1 GLN 60 HA -0.18 0.13 0.95 -0.75 4.36 4.51 1x0cA1 GLN 60 HB2 -1.71 -0.01 -0.11 -0.04 2.15 0.28 1x0cA1 GLN 60 HB3 -0.81 -0.08 0.03 -0.04 2.02 1.13 1x0cA1 GLN 60 HG2 -0.23 0.26 -0.30 -0.04 2.40 2.09 1x0cA1 GLN 60 HG3 -0.33 0.12 0.01 -0.04 2.39 2.15 1x0cA1 GLN 60 HE21 -0.02 0.32 -0.10 -0.04 6.97 7.12 1x0cA1 GLN 60 HE22 -0.21 0.13 -0.46 -0.04 7.69 7.11 1x0cA1 THR 61 H -0.04 0.12 0.10 -0.55 8.28 7.91 1x0cA1 THR 61 HA 0.07 0.15 0.60 -0.75 4.39 4.45 1x0cA1 THR 61 HB -0.06 -0.03 0.06 -0.04 4.32 4.25 1x0cA1 THR 61 HG23 -0.18 0.11 -0.05 -0.04 1.22 1.06 1x0cA1 THR 62 H 0.19 0.47 0.13 -0.55 8.28 8.51 1x0cA1 THR 62 HA 0.03 0.01 0.02 -0.75 4.39 3.69 1x0cA1 THR 62 HB 0.09 -0.09 0.03 -0.04 4.32 4.30 1x0cA1 THR 62 HG23 0.07 0.00 -0.27 -0.04 1.22 0.98 1x0cA1 PRO 63 HA 0.04 -0.05 0.33 -0.51 4.44 4.26 1x0cA1 PRO 63 HB2 0.01 0.11 -0.04 -0.04 2.28 2.32 1x0cA1 PRO 63 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 1x0cA1 PRO 63 HG2 -0.00 0.03 0.02 -0.04 2.03 2.03 1x0cA1 PRO 63 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1x0cA1 PRO 63 HD2 -0.02 0.14 0.34 -0.04 3.68 4.09 1x0cA1 PRO 63 HD3 0.04 0.04 0.14 -0.04 3.65 3.83 1x0cA1 ALA 64 H 0.01 0.06 0.07 -0.55 8.40 7.99 1x0cA1 ALA 64 HA -0.01 0.12 0.35 -0.75 4.34 4.04 1x0cA1 ALA 64 HB3 0.01 0.00 -0.00 -0.04 1.41 1.38 1x0cA1 SER 65 H 0.01 0.33 0.18 -0.55 8.46 8.44 1x0cA1 SER 65 HA -0.00 0.10 0.48 -0.75 4.49 4.32 1x0cA1 SER 65 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.92 1x0cA1 SER 65 HB3 -0.01 0.19 -0.24 -0.04 3.93 3.83 1x0cA1 SER 66 H 0.01 0.15 0.10 -0.55 8.46 8.17 1x0cA1 SER 66 HA 0.04 0.11 0.39 -0.75 4.49 4.28 1x0cA1 SER 66 HB2 0.01 0.03 0.13 -0.04 3.95 4.07 1x0cA1 SER 66 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1x0cA1 SER 67 H 0.00 -0.16 -1.00 -0.55 8.46 6.75 1x0cA1 SER 67 HA -0.02 0.00 0.28 -0.75 4.49 4.01 1x0cA1 SER 67 HB2 -0.02 -0.06 0.00 -0.04 3.95 3.83 1x0cA1 SER 67 HB3 -0.06 0.09 -0.08 -0.04 3.93 3.85 1x0cA1 LEU 68 H -0.08 0.02 0.10 -0.55 8.37 7.87 1x0cA1 LEU 68 HA -0.05 0.11 0.49 -0.75 4.35 4.15 1x0cA1 LEU 68 HB2 -0.13 -0.02 0.09 -0.04 1.64 1.54 1x0cA1 LEU 68 HB3 -0.28 -0.05 0.06 -0.04 1.64 1.32 1x0cA1 LEU 68 HG -0.60 0.12 -0.29 -0.04 1.64 0.84 1x0cA1 LEU 68 HD13 -0.13 -0.05 0.10 -0.04 0.93 0.80 1x0cA1 LEU 68 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.52 1x0cA1 TYR 69 H -0.00 0.16 0.17 -0.55 8.29 8.07 1x0cA1 TYR 69 HA -0.10 0.18 0.67 -0.75 4.56 4.55 1x0cA1 TYR 69 HB2 -0.09 -0.02 0.02 -0.04 3.06 2.93 1x0cA1 TYR 69 HB3 -0.08 -0.04 -0.19 -0.04 2.98 2.62 1x0cA1 TYR 69 HD2 -0.03 0.02 -0.38 -0.04 7.15 6.72 1x0cA1 TYR 69 HE2 0.06 0.06 -0.17 -0.04 6.85 6.76 1x0cA1 TYR 70 H 0.09 0.66 0.26 -0.55 8.29 8.75 1x0cA1 TYR 70 HA -0.04 0.26 1.03 -0.75 4.56 5.05 1x0cA1 TYR 70 HB2 -0.06 0.04 0.18 -0.04 3.06 3.17 1x0cA1 TYR 70 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.93 1x0cA1 TYR 70 HD2 -0.05 0.10 -0.31 -0.04 7.15 6.84 1x0cA1 TYR 70 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 1x0cA1 ASP 71 H -0.01 0.43 0.32 -0.55 8.40 8.59 1x0cA1 ASP 71 HA -0.01 0.15 0.57 -0.75 4.63 4.59 1x0cA1 ASP 71 HB2 -0.31 -0.08 -0.01 -0.04 2.71 2.27 1x0cA1 ASP 71 HB3 -0.37 0.03 -0.02 -0.04 2.70 2.30 1x0cA1 SER 72 H 0.10 0.66 0.37 -0.55 8.46 9.04 1x0cA1 SER 72 HA -0.03 0.05 0.95 -0.75 4.49 4.71 1x0cA1 SER 72 HB2 -0.10 -0.02 -0.11 -0.04 3.95 3.69 1x0cA1 SER 72 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.83 1x0cA1 PHE 73 H 0.06 0.51 0.32 -0.55 8.34 8.69 1x0cA1 PHE 73 HA -0.46 -0.04 0.47 -0.75 4.62 3.84 1x0cA1 PHE 73 HB2 -0.31 0.06 0.21 -0.04 3.15 3.06 1x0cA1 PHE 73 HB3 -0.50 -0.00 0.07 -0.04 3.06 2.58 1x0cA1 PHE 73 HD2 -1.96 -0.06 -0.11 -0.04 7.28 5.11 1x0cA1 PHE 73 HE2 -0.69 0.07 -0.05 -0.04 7.38 6.67 1x0cA1 PHE 73 HZ -0.40 0.04 -0.09 -0.04 7.32 6.83 1x0cA1 VAL 74 H -1.03 0.12 0.28 -0.55 8.24 7.06 1x0cA1 VAL 74 HA -0.45 0.30 1.05 -0.75 4.13 4.27 1x0cA1 VAL 74 HB -0.39 -0.01 0.32 -0.04 2.12 2.00 1x0cA1 VAL 74 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.69 1x0cA1 VAL 74 HG23 -0.16 0.03 -0.06 -0.04 0.95 0.71 1x0cA1 TYR 75 H -0.73 0.56 0.37 -0.55 8.29 7.93 1x0cA1 TYR 75 HA -0.36 0.21 0.68 -0.75 4.56 4.34 1x0cA1 TYR 75 HB2 -3.02 -0.03 0.05 -0.04 3.06 0.03 1x0cA1 TYR 75 HB3 -1.10 0.00 0.06 -0.04 2.98 1.90 1x0cA1 TYR 75 HD2 -0.56 0.06 -0.02 -0.04 7.15 6.59 1x0cA1 TYR 75 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.87 1x0cA1 LEU 76 H -0.10 0.45 0.15 -0.55 8.37 8.33 1x0cA1 LEU 76 HA 0.07 0.18 0.88 -0.75 4.35 4.73 1x0cA1 LEU 76 HB2 -0.08 -0.07 -0.38 -0.04 1.64 1.07 1x0cA1 LEU 76 HB3 -0.04 0.00 -0.29 -0.04 1.64 1.28 1x0cA1 LEU 76 HG 0.06 0.03 -0.46 -0.04 1.64 1.23 1x0cA1 LEU 76 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 1x0cA1 LEU 76 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1x0cA1 ALA 77 H 0.33 0.68 0.27 -0.55 8.40 9.13 1x0cA1 ALA 77 HA 0.28 0.15 0.91 -0.75 4.34 4.92 1x0cA1 ALA 77 HB3 0.38 0.01 0.08 -0.04 1.41 1.84 1x0cA1 ILE 78 H 0.14 0.21 0.16 -0.55 8.25 8.21 1x0cA1 ILE 78 HA -0.14 0.23 0.96 -0.75 4.18 4.48 1x0cA1 ILE 78 HB -0.11 0.15 -0.00 -0.04 1.89 1.88 1x0cA1 ILE 78 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.36 1x0cA1 ILE 78 HG13 -0.02 -0.16 -0.32 -0.04 1.21 0.67 1x0cA1 ILE 78 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1x0cA1 ILE 78 HD13 -0.02 0.04 -0.40 -0.04 0.88 0.46 1x0cA1 PRO 79 HA -0.27 -0.02 0.47 -0.51 4.44 4.12 1x0cA1 PRO 79 HB2 -0.25 0.01 0.00 -0.04 2.28 2.01 1x0cA1 PRO 79 HB3 -0.66 0.01 0.10 -0.04 2.02 1.44 1x0cA1 PRO 79 HG2 -0.26 -0.02 0.08 -0.04 2.03 1.79 1x0cA1 PRO 79 HG3 -0.40 0.21 0.06 -0.04 2.03 1.85 1x0cA1 PRO 79 HD2 -0.38 0.07 0.19 -0.04 3.68 3.52 1x0cA1 PRO 79 HD3 -1.24 0.37 0.23 -0.04 3.65 2.97 1x0cA1 GLY 80 H -0.30 0.17 0.10 -0.55 8.43 7.85 1x0cA1 GLY 80 HA2 0.11 0.06 0.23 -0.51 4.01 3.90 1x0cA1 GLY 80 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 1x0cA1 ASN 81 H -0.02 0.46 -0.54 -0.55 8.53 7.89 1x0cA1 ASN 81 HA 0.06 -0.01 0.24 -0.75 4.76 4.30 1x0cA1 ASN 81 HB2 0.14 0.19 -0.03 -0.04 2.88 3.15 1x0cA1 ASN 81 HB3 0.10 -0.02 0.23 -0.04 2.79 3.06 1x0cA1 ASN 81 HD21 0.11 0.01 0.05 -0.04 7.03 7.16 1x0cA1 ASN 81 HD22 0.12 -0.04 0.14 -0.04 7.74 7.91 1x0cA1 GLY 82 H 0.01 0.18 -0.65 -0.55 8.43 7.43 1x0cA1 GLY 82 HA2 0.00 0.07 -0.29 -0.51 4.01 3.29 1x0cA1 GLY 82 HA3 0.02 0.07 0.02 -0.51 4.01 3.62 1x0cA1 MET 83 H 0.07 0.66 -0.46 -0.55 8.47 8.19 1x0cA1 MET 83 HA 0.05 0.10 0.79 -0.75 4.52 4.71 1x0cA1 MET 83 HB2 0.16 0.07 0.21 -0.04 2.15 2.56 1x0cA1 MET 83 HB3 0.11 -0.12 0.06 -0.04 2.03 2.04 1x0cA1 MET 83 HG2 0.08 -0.05 -0.08 -0.04 2.63 2.54 1x0cA1 MET 83 HG3 0.10 0.15 -0.17 -0.04 2.56 2.60 1x0cA1 MET 83 HE3 0.07 0.05 -0.07 -0.04 2.10 2.12 1x0cA1 SER 84 H 0.02 0.32 0.07 -0.55 8.46 8.34 1x0cA1 SER 84 HA 0.01 0.09 0.31 -0.75 4.49 4.15 1x0cA1 SER 84 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1x0cA1 SER 84 HB3 -0.00 0.12 0.12 -0.04 3.93 4.12 1x0cA1 ASP 85 H 0.04 0.12 -0.23 -0.55 8.40 7.78 1x0cA1 ASP 85 HA -0.02 0.11 0.50 -0.75 4.63 4.48 1x0cA1 ASP 85 HB2 0.03 0.02 0.14 -0.04 2.71 2.87 1x0cA1 ASP 85 HB3 0.03 -0.01 0.09 -0.04 2.70 2.76 1x0cA1 GLN 86 H 0.08 0.57 -0.43 -0.55 8.47 8.14 1x0cA1 GLN 86 HA 0.14 0.16 0.83 -0.75 4.36 4.73 1x0cA1 GLN 86 HB2 0.29 0.23 0.14 -0.04 2.15 2.77 1x0cA1 GLN 86 HB3 0.53 -0.07 0.15 -0.04 2.02 2.59 1x0cA1 GLN 86 HG2 0.20 -0.10 -0.07 -0.04 2.40 2.39 1x0cA1 GLN 86 HG3 0.30 0.11 0.06 -0.04 2.39 2.82 1x0cA1 GLN 86 HE21 0.29 0.02 -0.01 -0.04 6.97 7.22 1x0cA1 GLN 86 HE22 0.20 -0.05 -0.14 -0.04 7.69 7.65 1x0cA1 LEU 87 H -0.00 0.40 -0.13 -0.55 8.37 8.10 1x0cA1 LEU 87 HA 0.01 0.01 0.30 -0.75 4.35 3.92 1x0cA1 LEU 87 HB2 -0.05 0.11 0.10 -0.04 1.64 1.76 1x0cA1 LEU 87 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 1x0cA1 LEU 87 HG -0.01 -0.01 0.02 -0.04 1.64 1.61 1x0cA1 LEU 87 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1x0cA1 LEU 87 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.60 1x0cA1 GLN 88 H -0.24 0.15 -0.43 -0.55 8.47 7.40 1x0cA1 GLN 88 HA -0.17 0.08 0.34 -0.75 4.36 3.86 1x0cA1 GLN 88 HB2 -0.26 0.00 0.06 -0.04 2.15 1.91 1x0cA1 GLN 88 HB3 -0.24 -0.03 0.04 -0.04 2.02 1.76 1x0cA1 GLN 88 HG2 -0.83 0.02 -0.08 -0.04 2.40 1.47 1x0cA1 GLN 88 HG3 -1.56 0.04 -0.28 -0.04 2.39 0.55 1x0cA1 GLN 88 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1x0cA1 GLN 88 HE22 -0.17 0.01 -0.06 -0.04 7.69 7.42 1x0cA1 TYR 89 H -0.27 0.42 -0.48 -0.55 8.29 7.41 1x0cA1 TYR 89 HA -0.45 0.13 0.68 -0.75 4.56 4.16 1x0cA1 TYR 89 HB2 -0.30 0.12 0.11 -0.04 3.06 2.95 1x0cA1 TYR 89 HB3 -1.62 -0.07 0.18 -0.04 2.98 1.44 1x0cA1 TYR 89 HD2 -0.16 0.02 0.03 -0.04 7.15 7.00 1x0cA1 TYR 89 HE2 0.14 -0.02 -0.00 -0.04 6.85 6.93 1x0cA1 THR 90 H -0.05 0.47 -0.30 -0.55 8.28 7.85 1x0cA1 THR 90 HA 0.02 0.27 0.88 -0.75 4.39 4.81 1x0cA1 THR 90 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1x0cA1 THR 90 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.01 1x0cA1 GLN 91 H -0.03 0.18 0.18 -0.55 8.47 8.25 1x0cA1 GLN 91 HA -0.14 0.17 0.51 -0.75 4.36 4.15 1x0cA1 GLN 91 HB2 -0.21 -0.08 0.09 -0.04 2.15 1.91 1x0cA1 GLN 91 HB3 -0.47 0.05 0.09 -0.04 2.02 1.65 1x0cA1 GLN 91 HG2 -0.01 0.06 0.05 -0.04 2.40 2.47 1x0cA1 GLN 91 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.32 1x0cA1 GLN 91 HE21 -0.00 0.02 -0.10 -0.04 6.97 6.84 1x0cA1 GLN 91 HE22 -0.01 0.04 -0.11 -0.04 7.69 7.57 1x0cA1 GLY 92 H -0.12 0.04 -0.23 -0.55 8.43 7.57 1x0cA1 GLY 92 HA2 -0.09 0.03 0.22 -0.51 4.01 3.66 1x0cA1 GLY 92 HA3 -0.14 0.15 0.58 -0.51 4.01 4.09 1x0cA1 TYR 93 H -0.09 -0.03 -0.10 -0.55 8.29 7.52 1x0cA1 TYR 93 HA -0.00 0.16 0.66 -0.75 4.56 4.62 1x0cA1 TYR 93 HB2 0.03 -0.01 0.04 -0.04 3.06 3.08 1x0cA1 TYR 93 HB3 0.03 -0.07 0.08 -0.04 2.98 2.97 1x0cA1 TYR 93 HD2 0.05 -0.01 -0.04 -0.04 7.15 7.11 1x0cA1 TYR 93 HE2 0.05 0.07 -0.01 -0.04 6.85 6.91 1x0cA1 ASN 94 H 0.10 0.14 0.13 -0.55 8.53 8.35 1x0cA1 ASN 94 HA -0.05 0.23 0.77 -0.75 4.76 4.96 1x0cA1 ASN 94 HB2 -0.02 0.01 0.17 -0.04 2.88 3.00 1x0cA1 ASN 94 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 1x0cA1 ASN 94 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1x0cA1 ASN 94 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1x0cA1 GLN 95 H 0.05 -0.06 -0.30 -0.55 8.47 7.61 1x0cA1 GLN 95 HA 0.00 0.31 0.63 -0.75 4.36 4.55 1x0cA1 GLN 95 HB2 0.13 -0.11 0.00 -0.04 2.15 2.14 1x0cA1 GLN 95 HB3 0.07 0.08 -0.04 -0.04 2.02 2.09 1x0cA1 GLN 95 HG2 0.05 0.20 0.10 -0.04 2.40 2.71 1x0cA1 GLN 95 HG3 0.02 -0.19 0.01 -0.04 2.39 2.19 1x0cA1 GLN 95 HE21 0.25 -0.07 -0.13 -0.04 6.97 6.98 1x0cA1 GLN 95 HE22 0.15 0.46 -0.12 -0.04 7.69 8.15 1x0cA1 THR 96 H 0.02 0.56 0.49 -0.55 8.28 8.80 1x0cA1 THR 96 HA -0.08 0.17 0.97 -0.75 4.39 4.70 1x0cA1 THR 96 HB 0.03 0.03 0.15 -0.04 4.32 4.48 1x0cA1 THR 96 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.12 1x0cA1 GLN 97 H 0.23 0.66 0.28 -0.55 8.47 9.10 1x0cA1 GLN 97 HA 0.02 0.13 0.99 -0.75 4.36 4.75 1x0cA1 GLN 97 HB2 -0.14 0.02 -0.23 -0.04 2.15 1.76 1x0cA1 GLN 97 HB3 -0.00 -0.11 0.12 -0.04 2.02 1.99 1x0cA1 GLN 97 HG2 -0.10 0.08 -0.22 -0.04 2.40 2.12 1x0cA1 GLN 97 HG3 -0.32 0.03 -0.04 -0.04 2.39 2.02 1x0cA1 GLN 97 HE21 -1.94 0.02 -0.06 -0.04 6.97 4.95 1x0cA1 GLN 97 HE22 -1.40 0.06 -0.10 -0.04 7.69 6.21 1x0cA1 ALA 98 H 0.11 0.70 0.19 -0.55 8.40 8.85 1x0cA1 ALA 98 HA 0.17 0.24 0.99 -0.75 4.34 4.99 1x0cA1 ALA 98 HB3 0.08 0.00 0.16 -0.04 1.41 1.61 1x0cA1 TRP 99 H -0.16 0.56 0.33 -0.55 7.97 8.15 1x0cA1 TRP 99 HA -0.29 0.18 0.74 -0.75 4.62 4.49 1x0cA1 TRP 99 HB2 -0.75 0.05 0.04 -0.04 3.23 2.53 1x0cA1 TRP 99 HB3 -0.26 -0.01 -0.38 -0.04 3.23 2.53 1x0cA1 TRP 99 HD1 0.04 0.06 -0.35 -0.04 7.22 6.94 1x0cA1 TRP 99 HE1 0.12 0.07 -0.16 -0.04 10.20 10.19 1x0cA1 TRP 99 HE3 0.02 0.02 -0.35 -0.04 7.59 7.24 1x0cA1 TRP 99 HZ2 -0.19 0.04 -0.15 -0.04 7.44 7.10 1x0cA1 TRP 99 HZ3 0.10 -0.01 -0.30 -0.04 7.13 6.88 1x0cA1 TRP 99 HH2 0.12 0.00 -0.17 -0.04 7.19 7.10 1x0cA1 THR 100 H -0.14 0.58 0.39 -0.55 8.28 8.56 1x0cA1 THR 100 HA -0.07 0.20 0.92 -0.75 4.39 4.68 1x0cA1 THR 100 HB -0.15 -0.06 -0.13 -0.04 4.32 3.93 1x0cA1 THR 100 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1x0cA1 SER 101 H 0.10 0.25 0.26 -0.55 8.46 8.52 1x0cA1 SER 101 HA 0.13 0.29 1.12 -0.75 4.49 5.28 1x0cA1 SER 101 HB2 0.79 -0.06 0.12 -0.04 3.95 4.76 1x0cA1 SER 101 HB3 0.58 0.09 0.10 -0.04 3.93 4.67 1x0cA1 PHE 102 H -0.20 0.63 0.44 -0.55 8.34 8.65 1x0cA1 PHE 102 HA -0.39 0.12 0.70 -0.75 4.62 4.29 1x0cA1 PHE 102 HB2 -0.09 0.12 0.19 -0.04 3.15 3.33 1x0cA1 PHE 102 HB3 -0.27 -0.01 -0.04 -0.04 3.06 2.70 1x0cA1 PHE 102 HD2 -0.03 0.06 -0.40 -0.04 7.28 6.86 1x0cA1 PHE 102 HE2 -0.27 -0.01 -0.20 -0.04 7.38 6.87 1x0cA1 PHE 102 HZ -0.13 -0.00 -0.15 -0.04 7.32 6.99 1x0cA1 LEU 103 H 0.40 0.46 0.38 -0.55 8.37 9.06 1x0cA1 LEU 103 HA 0.28 0.46 1.06 -0.75 4.35 5.39 1x0cA1 LEU 103 HB2 -0.09 -0.12 0.08 -0.04 1.64 1.47 1x0cA1 LEU 103 HB3 0.02 0.02 -0.11 -0.04 1.64 1.53 1x0cA1 LEU 103 HG 0.33 -0.05 -0.05 -0.04 1.64 1.83 1x0cA1 LEU 103 HD13 -0.16 -0.03 -0.00 -0.04 0.93 0.69 1x0cA1 LEU 103 HD23 -0.36 0.10 -0.19 -0.04 0.89 0.40 1x0cA1 TYR 104 H 0.82 0.66 0.32 -0.55 8.29 9.54 1x0cA1 TYR 104 HA 0.51 0.22 0.67 -0.75 4.56 5.21 1x0cA1 TYR 104 HB2 0.31 0.06 0.19 -0.04 3.06 3.58 1x0cA1 TYR 104 HB3 0.58 -0.01 -0.26 -0.04 2.98 3.25 1x0cA1 TYR 104 HD2 0.34 0.26 -0.08 -0.04 7.15 7.63 1x0cA1 TYR 104 HE2 0.24 0.08 -0.48 -0.04 6.85 6.64 1x0cA1 SER 105 H -0.04 0.40 0.32 -0.55 8.46 8.59 1x0cA1 SER 105 HA -1.29 0.12 0.72 -0.75 4.49 3.28 1x0cA1 SER 105 HB2 -0.61 -0.05 0.21 -0.04 3.95 3.45 1x0cA1 SER 105 HB3 -0.91 -0.00 -0.06 -0.04 3.93 2.92 1x0cA1 HIS 106 H -0.08 0.27 0.21 -0.55 8.41 8.26 1x0cA1 HIS 106 HA -0.16 0.08 0.71 -0.75 4.63 4.50 1x0cA1 HIS 106 HB2 -0.14 0.04 -0.15 -0.04 3.26 2.97 1x0cA1 HIS 106 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.16 1x0cA1 HIS 106 HD2 -0.07 0.00 0.05 -0.04 6.97 6.91 1x0cA1 HIS 106 HE1 0.00 -0.07 -0.19 -0.04 7.75 7.45 1x0cA1 ASP 107 H -0.46 0.08 0.17 -0.55 8.40 7.64 1x0cA1 ASP 107 HA 0.20 0.14 0.47 -0.75 4.63 4.69 1x0cA1 ASP 107 HB2 -0.08 -0.05 0.08 -0.04 2.71 2.62 1x0cA1 ASP 107 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 1x0cA1 ALA 108 H 0.19 0.72 0.33 -0.55 8.40 9.10 1x0cA1 ALA 108 HA 0.11 0.05 0.88 -0.75 4.34 4.63 1x0cA1 ALA 108 HB3 0.13 0.02 -0.14 -0.04 1.41 1.39 1x0cA1 THR 109 H 0.00 0.86 0.31 -0.55 8.28 8.90 1x0cA1 THR 109 HA 0.08 0.22 0.95 -0.75 4.39 4.89 1x0cA1 THR 109 HB 0.12 -0.01 0.09 -0.04 4.32 4.47 1x0cA1 THR 109 HG23 0.32 -0.00 -0.30 -0.04 1.22 1.20 1x0cA1 VAL 110 H 0.10 0.82 0.36 -0.55 8.24 8.97 1x0cA1 VAL 110 HA 0.03 0.20 0.95 -0.75 4.13 4.56 1x0cA1 VAL 110 HB 0.16 -0.03 0.18 -0.04 2.12 2.38 1x0cA1 VAL 110 HG13 0.07 -0.00 -0.19 -0.04 0.97 0.81 1x0cA1 VAL 110 HG23 0.14 0.00 -0.13 -0.04 0.95 0.93 1x0cA1 LYS 111 H 0.06 0.83 0.36 -0.55 8.42 9.12 1x0cA1 LYS 111 HA -0.33 0.27 0.98 -0.75 4.32 4.49 1x0cA1 LYS 111 HB2 -0.43 -0.04 -0.09 -0.04 1.87 1.27 1x0cA1 LYS 111 HB3 -0.27 -0.05 0.12 -0.04 1.79 1.55 1x0cA1 LYS 111 HG2 -0.41 -0.00 -0.37 -0.04 1.46 0.64 1x0cA1 LYS 111 HG3 -1.07 0.01 -0.17 -0.04 1.46 0.20 1x0cA1 LYS 111 HD2 -0.84 -0.01 -0.14 -0.04 1.69 0.65 1x0cA1 LYS 111 HD3 -0.59 -0.05 -0.13 -0.04 1.68 0.87 1x0cA1 LYS 111 HE2 -0.27 0.02 -0.16 -0.04 2.99 2.54 1x0cA1 LYS 111 HE3 -0.29 0.02 -0.15 -0.04 2.99 2.54 1x0cA1 ILE 112 H -0.16 0.74 0.38 -0.55 8.25 8.67 1x0cA1 ILE 112 HA -0.02 0.33 1.10 -0.75 4.18 4.84 1x0cA1 ILE 112 HB 0.11 -0.07 0.15 -0.04 1.89 2.03 1x0cA1 ILE 112 HG12 0.01 0.03 -0.16 -0.04 1.49 1.33 1x0cA1 ILE 112 HG13 0.01 -0.00 -0.25 -0.04 1.21 0.93 1x0cA1 ILE 112 HG23 0.19 -0.00 -0.15 -0.04 0.93 0.93 1x0cA1 ILE 112 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.74 1x0cA1 SER 113 H -0.00 0.74 0.40 -0.55 8.46 9.06 1x0cA1 SER 113 HA -0.01 0.19 1.12 -0.75 4.49 5.04 1x0cA1 SER 113 HB2 -0.07 -0.10 0.05 -0.04 3.95 3.80 1x0cA1 SER 113 HB3 -0.07 0.15 0.05 -0.04 3.93 4.02 1x0cA1 ARG 114 H -0.03 0.26 0.22 -0.55 8.46 8.36 1x0cA1 ARG 114 HA -0.14 0.41 0.94 -0.75 4.34 4.79 1x0cA1 ARG 114 HB2 -0.13 0.07 0.07 -0.04 1.90 1.87 1x0cA1 ARG 114 HB3 -0.23 -0.11 0.20 -0.04 1.80 1.62 1x0cA1 ARG 114 HG2 -0.20 0.07 -0.09 -0.04 1.67 1.42 1x0cA1 ARG 114 HG3 -0.21 -0.03 -0.13 -0.04 1.67 1.26 1x0cA1 ARG 114 HD2 -0.47 -0.02 -0.02 -0.04 3.22 2.67 1x0cA1 ARG 114 HD3 -1.29 -0.05 -0.08 -0.04 3.22 1.76 1x0cA1 ASN 115 H -0.15 0.10 0.18 -0.55 8.53 8.12 1x0cA1 ASN 115 HA -0.08 0.12 0.34 -0.75 4.76 4.39 1x0cA1 ASN 115 HB2 -0.07 -0.11 0.17 -0.04 2.88 2.82 1x0cA1 ASN 115 HB3 -0.10 0.14 0.16 -0.04 2.79 2.96 1x0cA1 ASN 115 HD21 -0.11 0.01 0.02 -0.04 7.03 6.90 1x0cA1 ASN 115 HD22 -0.12 0.10 0.08 -0.04 7.74 7.76 1x0cA1 GLY 116 H -0.06 0.11 0.17 -0.55 8.43 8.10 1x0cA1 GLY 116 HA2 -0.04 0.17 0.40 -0.51 4.01 4.03 1x0cA1 GLY 116 HA3 -0.04 -0.00 0.34 -0.51 4.01 3.80 1x0cA1 SER 117 H -0.05 -0.02 -0.24 -0.55 8.46 7.61 1x0cA1 SER 117 HA -0.03 0.18 0.62 -0.75 4.49 4.51 1x0cA1 SER 117 HB2 -0.03 0.01 0.06 -0.04 3.95 3.94 1x0cA1 SER 117 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1x0cA1 SER 118 H -0.06 0.22 -0.38 -0.55 8.46 7.69 1x0cA1 SER 118 HA -0.05 -0.03 0.42 -0.75 4.49 4.07 1x0cA1 SER 118 HB2 -0.09 0.03 0.01 -0.04 3.95 3.85 1x0cA1 SER 118 HB3 -0.11 -0.14 0.05 -0.04 3.93 3.70 1x0cA1 ALA 119 H -0.03 0.04 0.15 -0.55 8.40 8.02 1x0cA1 ALA 119 HA -0.01 0.10 0.54 -0.75 4.34 4.22 1x0cA1 ALA 119 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1x0cA1 ASN 120 H 0.00 0.06 0.12 -0.55 8.53 8.17 1x0cA1 ASN 120 HA 0.04 0.11 0.39 -0.75 4.76 4.55 1x0cA1 ASN 120 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 1x0cA1 ASN 120 HB3 -0.04 -0.00 -0.06 -0.04 2.79 2.65 1x0cA1 ASN 120 HD21 0.06 -0.14 -0.04 -0.04 7.03 6.87 1x0cA1 ASN 120 HD22 0.04 0.03 -0.07 -0.04 7.74 7.71 1x0cA1 SER 121 H 0.05 0.29 0.12 -0.55 8.46 8.37 1x0cA1 SER 121 HA -0.03 0.07 0.63 -0.75 4.49 4.40 1x0cA1 SER 121 HB2 0.09 0.14 -0.18 -0.04 3.95 3.95 1x0cA1 SER 121 HB3 0.30 0.03 -0.03 -0.04 3.93 4.18 1x0cA1 ASN 122 H -0.11 0.10 0.13 -0.55 8.53 8.11 1x0cA1 ASN 122 HA -0.51 0.10 0.51 -0.75 4.76 4.10 1x0cA1 ASN 122 HB2 -0.06 -0.04 0.08 -0.04 2.88 2.82 1x0cA1 ASN 122 HB3 -0.01 0.11 0.10 -0.04 2.79 2.95 1x0cA1 ASN 122 HD21 -0.08 0.01 0.01 -0.04 7.03 6.93 1x0cA1 ASN 122 HD22 -0.04 0.02 0.02 -0.04 7.74 7.71 1x0cA1 VAL 123 H 0.20 0.21 0.18 -0.55 8.24 8.28 1x0cA1 VAL 123 HA -0.12 0.27 0.98 -0.75 4.13 4.51 1x0cA1 VAL 123 HB -0.30 -0.02 -0.18 -0.04 2.12 1.58 1x0cA1 VAL 123 HG13 -0.81 0.00 -0.30 -0.04 0.97 -0.18 1x0cA1 VAL 123 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.66 1x0cA1 VAL 124 H -0.05 0.58 0.29 -0.55 8.24 8.51 1x0cA1 VAL 124 HA -0.02 0.14 0.87 -0.75 4.13 4.37 1x0cA1 VAL 124 HB -0.00 0.01 0.10 -0.04 2.12 2.19 1x0cA1 VAL 124 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 1x0cA1 VAL 124 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 1x0cA1 ILE 125 H -0.05 0.18 0.13 -0.55 8.25 7.97 1x0cA1 ILE 125 HA 0.04 0.37 1.03 -0.75 4.18 4.87 1x0cA1 ILE 125 HB -0.13 -0.05 0.10 -0.04 1.89 1.77 1x0cA1 ILE 125 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.33 1x0cA1 ILE 125 HG13 0.07 0.03 -0.12 -0.04 1.21 1.15 1x0cA1 ILE 125 HG23 -0.18 0.02 -0.22 -0.04 0.93 0.51 1x0cA1 ILE 125 HD13 -0.04 -0.06 -0.29 -0.04 0.88 0.45 1x0cA1 ARG 126 H 0.07 0.64 0.33 -0.55 8.46 8.95 1x0cA1 ARG 126 HA -0.08 -0.06 0.67 -0.75 4.34 4.13 1x0cA1 ARG 126 HB2 -0.06 0.01 0.12 -0.04 1.90 1.93 1x0cA1 ARG 126 HB3 -0.15 -0.01 0.07 -0.04 1.80 1.67 1x0cA1 ARG 126 HG2 -0.13 -0.04 -0.11 -0.04 1.67 1.35 1x0cA1 ARG 126 HG3 -0.07 -0.00 -0.36 -0.04 1.67 1.19 1x0cA1 ARG 126 HD2 -0.37 -0.00 -0.03 -0.04 3.22 2.78 1x0cA1 ARG 126 HD3 -0.49 0.11 0.05 -0.04 3.22 2.85 1x0cA1 PRO 127 HA -0.08 0.03 0.47 -0.51 4.44 4.35 1x0cA1 PRO 127 HB2 -0.07 -0.11 0.03 -0.04 2.28 2.10 1x0cA1 PRO 127 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 1x0cA1 PRO 127 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 1x0cA1 PRO 127 HG3 0.03 0.12 0.13 -0.04 2.03 2.27 1x0cA1 PRO 127 HD2 0.15 0.25 0.63 -0.04 3.68 4.67 1x0cA1 PRO 127 HD3 0.10 0.10 0.25 -0.04 3.65 4.06 1x0cA1 THR 128 H -0.10 0.15 0.22 -0.55 8.28 8.01 1x0cA1 THR 128 HA -0.12 0.34 0.61 -0.75 4.39 4.46 1x0cA1 THR 128 HB -0.08 0.02 0.17 -0.04 4.32 4.39 1x0cA1 THR 128 HG23 -0.08 0.01 0.10 -0.04 1.22 1.21 1x0cA1 SER 129 H -0.10 0.01 -0.35 -0.55 8.46 7.48 1x0cA1 SER 129 HA -0.08 0.12 0.41 -0.75 4.49 4.18 1x0cA1 SER 129 HB2 -0.05 0.05 0.05 -0.04 3.95 3.97 1x0cA1 SER 129 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 1x0cA1 LEU 130 H -0.26 0.30 -0.45 -0.55 8.37 7.41 1x0cA1 LEU 130 HA -0.33 0.08 0.39 -0.75 4.35 3.74 1x0cA1 LEU 130 HB2 -0.82 0.02 0.02 -0.04 1.64 0.82 1x0cA1 LEU 130 HB3 -2.11 -0.00 -0.06 -0.04 1.64 -0.57 1x0cA1 LEU 130 HG -0.28 -0.05 -0.01 -0.04 1.64 1.26 1x0cA1 LEU 130 HD13 -0.48 0.01 -0.11 -0.04 0.93 0.31 1x0cA1 LEU 130 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.64 1x0cA1 ASN 131 H -0.27 0.16 -0.17 -0.55 8.53 7.70 1x0cA1 ASN 131 HA -0.11 -0.00 0.28 -0.75 4.76 4.17 1x0cA1 ASN 131 HB2 -0.08 0.02 -0.20 -0.04 2.88 2.58 1x0cA1 ASN 131 HB3 -0.05 0.17 -0.02 -0.04 2.79 2.85 1x0cA1 ASN 131 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 1x0cA1 ASN 131 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 1x0cA1 PHE 132 H -0.28 -0.03 -0.20 -0.55 8.34 7.28 1x0cA1 PHE 132 HA -0.14 0.19 0.52 -0.75 4.62 4.44 1x0cA1 PHE 132 HB2 -0.27 -0.13 -0.02 -0.04 3.15 2.69 1x0cA1 PHE 132 HB3 -0.19 0.13 -0.07 -0.04 3.06 2.89 1x0cA1 PHE 132 HD2 -0.54 0.03 -0.15 -0.04 7.28 6.57 1x0cA1 PHE 132 HE2 -0.66 -0.00 -0.06 -0.04 7.38 6.61 1x0cA1 PHE 132 HZ -2.01 0.01 -0.06 -0.04 7.32 5.22 1x0cA1 PRO 133 HA -0.00 0.02 0.47 -0.51 4.44 4.42 1x0cA1 PRO 133 HB2 -0.01 -0.08 0.12 -0.04 2.28 2.26 1x0cA1 PRO 133 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1x0cA1 PRO 133 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1x0cA1 PRO 133 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1x0cA1 PRO 133 HD2 -0.03 0.22 0.33 -0.04 3.68 4.16 1x0cA1 PRO 133 HD3 0.07 0.24 0.33 -0.04 3.65 4.25 1x0cA1 VAL 134 H -0.05 0.18 0.24 -0.55 8.24 8.07 1x0cA1 VAL 134 HA -0.08 0.39 1.06 -0.75 4.13 4.74 1x0cA1 VAL 134 HB -0.11 -0.05 0.12 -0.04 2.12 2.03 1x0cA1 VAL 134 HG13 -0.42 -0.03 -0.18 -0.04 0.97 0.30 1x0cA1 VAL 134 HG23 -0.04 0.08 -0.20 -0.04 0.95 0.75 1x0cA1 ARG 135 H -0.13 0.61 0.34 -0.55 8.46 8.73 1x0cA1 ARG 135 HA -0.19 0.14 0.91 -0.75 4.34 4.45 1x0cA1 ARG 135 HB2 -0.04 0.01 0.04 -0.04 1.90 1.87 1x0cA1 ARG 135 HB3 -0.06 0.01 -0.15 -0.04 1.80 1.56 1x0cA1 ARG 135 HG2 0.03 0.05 0.02 -0.04 1.67 1.72 1x0cA1 ARG 135 HG3 -0.02 -0.02 -0.30 -0.04 1.67 1.30 1x0cA1 ARG 135 HD2 -0.12 0.01 -0.12 -0.04 3.22 2.95 1x0cA1 ARG 135 HD3 -0.09 -0.00 -0.12 -0.04 3.22 2.97 1x0cA1 TYR 136 H 0.06 0.19 0.17 -0.55 8.29 8.16 1x0cA1 TYR 136 HA 0.13 0.33 1.06 -0.75 4.56 5.32 1x0cA1 TYR 136 HB2 0.05 -0.04 0.13 -0.04 3.06 3.16 1x0cA1 TYR 136 HB3 0.06 0.01 0.01 -0.04 2.98 3.03 1x0cA1 TYR 136 HD2 0.04 0.06 -0.01 -0.04 7.15 7.20 1x0cA1 TYR 136 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.80 1x0cA1 ASP 137 H 0.27 0.65 0.21 -0.55 8.40 8.98 1x0cA1 ASP 137 HA 0.12 0.01 0.52 -0.75 4.63 4.52 1x0cA1 ASP 137 HB2 0.04 0.13 -0.35 -0.04 2.71 2.49 1x0cA1 ASP 137 HB3 0.08 0.02 -0.18 -0.04 2.70 2.58 1x0cA1 ASN 138 H 0.07 0.14 0.12 -0.55 8.53 8.32 1x0cA1 ASN 138 HA 0.04 0.03 0.33 -0.75 4.76 4.40 1x0cA1 ASN 138 HB2 0.12 0.14 -0.20 -0.04 2.88 2.90 1x0cA1 ASN 138 HB3 0.03 0.05 0.15 -0.04 2.79 2.98 1x0cA1 ASN 138 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1x0cA1 ASN 138 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 1x0cA1 GLN 139 H 0.06 -0.00 -0.14 -0.55 8.47 7.84 1x0cA1 GLN 139 HA 0.05 -0.05 0.22 -0.75 4.36 3.83 1x0cA1 GLN 139 HB2 0.00 0.11 -0.26 -0.04 2.15 1.96 1x0cA1 GLN 139 HB3 0.00 0.09 0.18 -0.04 2.02 2.25 1x0cA1 GLN 139 HG2 -0.00 0.09 -0.02 -0.04 2.40 2.42 1x0cA1 GLN 139 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 1x0cA1 GLN 139 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1x0cA1 GLN 139 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 1x0cA1 SER 140 H 0.10 0.18 -0.50 -0.55 8.46 7.69 1x0cA1 SER 140 HA 0.01 0.23 0.95 -0.75 4.49 4.91 1x0cA1 SER 140 HB2 -0.15 0.08 -0.05 -0.04 3.95 3.78 1x0cA1 SER 140 HB3 -0.41 -0.06 -0.05 -0.04 3.93 3.37 1x0cA1 VAL 141 H -0.10 0.68 0.34 -0.55 8.24 8.61 1x0cA1 VAL 141 HA 0.03 0.18 1.06 -0.75 4.13 4.65 1x0cA1 VAL 141 HB 0.05 -0.03 0.15 -0.04 2.12 2.24 1x0cA1 VAL 141 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.62 1x0cA1 VAL 141 HG23 0.27 0.00 -0.16 -0.04 0.95 1.02 1x0cA1 TYR 142 H 0.08 0.71 0.33 -0.55 8.29 8.86 1x0cA1 TYR 142 HA -0.00 0.30 1.00 -0.75 4.56 5.10 1x0cA1 TYR 142 HB2 -0.05 -0.06 0.12 -0.04 3.06 3.03 1x0cA1 TYR 142 HB3 0.01 -0.02 -0.12 -0.04 2.98 2.81 1x0cA1 TYR 142 HD2 0.01 0.05 -0.20 -0.04 7.15 6.97 1x0cA1 TYR 142 HE2 -0.21 0.10 -0.17 -0.04 6.85 6.53 1x0cA1 ILE 143 H 0.08 0.74 0.32 -0.55 8.25 8.84 1x0cA1 ILE 143 HA 0.02 0.36 1.04 -0.75 4.18 4.85 1x0cA1 ILE 143 HB 0.14 -0.04 0.12 -0.04 1.89 2.06 1x0cA1 ILE 143 HG12 0.01 0.03 -0.18 -0.04 1.49 1.31 1x0cA1 ILE 143 HG13 0.03 -0.03 -0.29 -0.04 1.21 0.88 1x0cA1 ILE 143 HG23 0.04 0.01 -0.26 -0.04 0.93 0.69 1x0cA1 ILE 143 HD13 0.17 -0.01 -0.14 -0.04 0.88 0.86 1x0cA1 THR 144 H -0.01 0.65 0.17 -0.55 8.28 8.54 1x0cA1 THR 144 HA -0.01 0.10 0.77 -0.75 4.39 4.51 1x0cA1 THR 144 HB -0.05 0.02 0.23 -0.04 4.32 4.48 1x0cA1 THR 144 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.96 1x0cA1 VAL 145 H -0.05 0.68 0.38 -0.55 8.24 8.70 1x0cA1 VAL 145 HA -1.01 0.17 0.78 -0.75 4.13 3.32 1x0cA1 VAL 145 HB 0.08 -0.03 0.12 -0.04 2.12 2.25 1x0cA1 VAL 145 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 1x0cA1 VAL 145 HG23 0.07 0.00 -0.14 -0.04 0.95 0.84 1x0cA1 PRO 146 HA 0.04 -0.08 0.50 -0.51 4.44 4.39 1x0cA1 PRO 146 HB2 0.07 0.07 -0.08 -0.04 2.28 2.30 1x0cA1 PRO 146 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1x0cA1 PRO 146 HG2 -0.09 0.08 0.06 -0.04 2.03 2.03 1x0cA1 PRO 146 HG3 -0.15 0.01 0.03 -0.04 2.03 1.88 1x0cA1 PRO 146 HD2 -1.07 0.08 0.17 -0.04 3.68 2.81 1x0cA1 PRO 146 HD3 -1.12 0.41 0.40 -0.04 3.65 3.29 1x0cA1 TYR 147 H 0.15 -0.00 0.09 -0.55 8.29 7.97 1x0cA1 TYR 147 HA -0.14 0.17 0.42 -0.75 4.56 4.26 1x0cA1 TYR 147 HB2 -0.28 -0.08 -0.42 -0.04 3.06 2.24 1x0cA1 TYR 147 HB3 -0.16 -0.05 -0.06 -0.04 2.98 2.67 1x0cA1 TYR 147 HD2 -0.93 -0.01 -0.28 -0.04 7.15 5.88 1x0cA1 TYR 147 HE2 -0.17 0.07 -0.07 -0.04 6.85 6.64 1x0cA1 SER 148 H -0.83 0.32 0.09 -0.55 8.46 7.49 1x0cA1 SER 148 HA -0.42 0.16 0.63 -0.75 4.49 4.11 1x0cA1 SER 148 HB2 -0.04 0.11 -0.16 -0.04 3.95 3.82 1x0cA1 SER 148 HB3 -0.42 0.05 -0.01 -0.04 3.93 3.51 1x0cA1 PRO 149 HA -0.15 0.10 0.47 -0.51 4.44 4.35 1x0cA1 PRO 149 HB2 -0.03 0.06 0.06 -0.04 2.28 2.33 1x0cA1 PRO 149 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1x0cA1 PRO 149 HG2 -0.10 0.05 0.05 -0.04 2.03 1.98 1x0cA1 PRO 149 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 1x0cA1 PRO 149 HD2 -0.21 0.12 0.22 -0.04 3.68 3.77 1x0cA1 PRO 149 HD3 -0.21 0.13 0.12 -0.04 3.65 3.65 1x0cA1 THR 150 H -0.23 0.00 -0.47 -0.55 8.28 7.03 1x0cA1 THR 150 HA -0.05 0.17 0.83 -0.75 4.39 4.59 1x0cA1 THR 150 HB -0.10 0.01 0.16 -0.04 4.32 4.35 1x0cA1 THR 150 HG23 -0.08 -0.03 -0.04 -0.04 1.22 1.04 1x0cA1 GLY 151 H -0.21 0.31 -0.15 -0.55 8.43 7.83 1x0cA1 GLY 151 HA2 0.15 -0.05 0.34 -0.51 4.01 3.94 1x0cA1 GLY 151 HA3 0.10 0.19 0.56 -0.51 4.01 4.35 1x0cA1 TYR 152 H 0.24 0.65 0.41 -0.55 8.29 9.03 1x0cA1 TYR 152 HA 0.19 0.15 0.76 -0.75 4.56 4.90 1x0cA1 TYR 152 HB2 0.41 -0.06 0.00 -0.04 3.06 3.37 1x0cA1 TYR 152 HB3 0.46 -0.04 -0.03 -0.04 2.98 3.33 1x0cA1 TYR 152 HD2 0.23 -0.03 -0.08 -0.04 7.15 7.23 1x0cA1 TYR 152 HE2 0.13 0.06 -0.14 -0.04 6.85 6.86 1x0cA1 ARG 153 H 0.38 0.23 0.11 -0.55 8.46 8.63 1x0cA1 ARG 153 HA 0.37 0.30 0.96 -0.75 4.34 5.21 1x0cA1 ARG 153 HB2 0.21 -0.03 0.09 -0.04 1.90 2.13 1x0cA1 ARG 153 HB3 0.19 -0.04 0.01 -0.04 1.80 1.92 1x0cA1 ARG 153 HG2 -0.39 -0.01 -0.11 -0.04 1.67 1.13 1x0cA1 ARG 153 HG3 0.08 0.10 -0.56 -0.04 1.67 1.25 1x0cA1 ARG 153 HD2 -0.05 -0.08 -0.34 -0.04 3.22 2.71 1x0cA1 ARG 153 HD3 -0.13 0.11 -0.23 -0.04 3.22 2.93 1x0cA1 PHE 154 H -0.12 0.52 0.32 -0.55 8.34 8.51 1x0cA1 PHE 154 HA 0.15 0.24 1.01 -0.75 4.62 5.26 1x0cA1 PHE 154 HB2 0.03 0.04 0.01 -0.04 3.15 3.18 1x0cA1 PHE 154 HB3 0.08 -0.00 -0.19 -0.04 3.06 2.91 1x0cA1 PHE 154 HD2 0.15 -0.02 -0.32 -0.04 7.28 7.05 1x0cA1 PHE 154 HE2 0.14 -0.01 -0.16 -0.04 7.38 7.31 1x0cA1 PHE 154 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.28 1x0cA1 SER 155 H 0.26 0.77 0.43 -0.55 8.46 9.37 1x0cA1 SER 155 HA 0.07 0.27 1.07 -0.75 4.49 5.15 1x0cA1 SER 155 HB2 0.35 0.00 -0.00 -0.04 3.95 4.26 1x0cA1 SER 155 HB3 0.15 -0.05 0.19 -0.04 3.93 4.18 1x0cA1 VAL 156 H 0.04 0.72 0.34 -0.55 8.24 8.78 1x0cA1 VAL 156 HA 0.07 0.12 0.81 -0.75 4.13 4.37 1x0cA1 VAL 156 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1x0cA1 VAL 156 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.55 1x0cA1 VAL 156 HG23 0.15 0.01 -0.17 -0.04 0.95 0.90 1x0cA1 GLU 157 H -0.01 0.67 0.23 -0.55 8.60 8.95 1x0cA1 GLU 157 HA 0.16 0.15 1.00 -0.75 4.29 4.85 1x0cA1 GLU 157 HB2 0.06 -0.05 0.10 -0.04 2.09 2.16 1x0cA1 GLU 157 HB3 0.13 0.01 -0.04 -0.04 1.99 2.05 1x0cA1 GLU 157 HG2 0.16 -0.04 -0.48 -0.04 2.34 1.93 1x0cA1 GLU 157 HG3 0.07 0.21 -0.10 -0.04 2.34 2.48 1x0cA1 PHE 158 H 0.44 0.21 0.10 -0.55 8.34 8.54 1x0cA1 PHE 158 HA 0.08 0.21 0.62 -0.75 4.62 4.77 1x0cA1 PHE 158 HB2 0.12 -0.01 0.10 -0.04 3.15 3.32 1x0cA1 PHE 158 HB3 0.08 -0.06 -0.06 -0.04 3.06 2.97 1x0cA1 PHE 158 HD2 0.09 0.02 -0.06 -0.04 7.28 7.28 1x0cA1 PHE 158 HE2 0.00 0.03 -0.12 -0.04 7.38 7.25 1x0cA1 PHE 158 HZ 0.09 0.02 -0.16 -0.04 7.32 7.23 1x0cA1 ASP 159 H 0.08 0.66 0.25 -0.55 8.40 8.84 1x0cA1 ASP 159 HA 0.07 0.07 0.31 -0.75 4.63 4.33 1x0cA1 ASP 159 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 1x0cA1 ASP 159 HB3 0.03 0.01 -0.01 -0.04 2.70 2.70 1x0cA1 ASP 160 H 0.13 0.10 -0.20 -0.55 8.40 7.89 1x0cA1 ASP 160 HA 0.05 0.17 0.54 -0.75 4.63 4.63 1x0cA1 ASP 160 HB2 0.03 0.03 0.13 -0.04 2.71 2.86 1x0cA1 ASP 160 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 1x0cA1 ASP 161 H 0.15 0.47 -0.64 -0.55 8.40 7.83 1x0cA1 ASP 161 HA 0.06 0.19 0.82 -0.75 4.63 4.95 1x0cA1 ASP 161 HB2 0.12 -0.02 -0.02 -0.04 2.71 2.75 1x0cA1 ASP 161 HB3 0.23 0.11 0.08 -0.04 2.70 3.07 1x0cA1 LEU 162 H 0.08 0.30 -0.17 -0.55 8.37 8.03 1x0cA1 LEU 162 HA 0.07 0.12 0.33 -0.75 4.35 4.12 1x0cA1 LEU 162 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 1x0cA1 LEU 162 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.51 1x0cA1 LEU 162 HG 0.08 0.06 -0.05 -0.04 1.64 1.70 1x0cA1 LEU 162 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 1x0cA1 LEU 162 HD23 0.09 -0.03 -0.41 -0.04 0.89 0.49 1x0cA1 ILE 163 H 0.03 0.66 0.33 -0.55 8.25 8.73 1x0cA1 ILE 163 HA 0.01 0.14 0.77 -0.75 4.18 4.35 1x0cA1 ILE 163 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 1x0cA1 ILE 163 HG12 0.02 0.14 -0.09 -0.04 1.49 1.53 1x0cA1 ILE 163 HG13 -0.03 -0.03 -0.32 -0.04 1.21 0.79 1x0cA1 ILE 163 HG23 0.02 0.02 -0.18 -0.04 0.93 0.74 1x0cA1 ILE 163 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1x0cA1 SER 164 H 0.00 0.14 0.12 -0.55 8.46 8.17 1x0cA1 SER 164 HA -0.01 0.39 0.73 -0.75 4.49 4.84 1x0cA1 SER 164 HB2 0.01 -0.06 0.06 -0.04 3.95 3.93 1x0cA1 SER 164 HB3 0.01 -0.02 -0.13 -0.04 3.93 3.75 1x0cA1 LEU 165 H -0.06 0.61 0.05 -0.55 8.37 8.42 1x0cA1 LEU 165 HA -0.20 0.11 0.79 -0.75 4.35 4.31 1x0cA1 LEU 165 HB2 -0.17 -0.08 0.15 -0.04 1.64 1.49 1x0cA1 LEU 165 HB3 -0.84 0.08 -0.01 -0.04 1.64 0.84 1x0cA1 LEU 165 HG -0.17 0.14 -0.10 -0.04 1.64 1.47 1x0cA1 LEU 165 HD13 -0.23 0.00 -0.10 -0.04 0.93 0.57 1x0cA1 LEU 165 HD23 -0.55 0.01 -0.17 -0.04 0.89 0.14 1x0cA1 ALA 166 H 0.11 0.20 0.14 -0.55 8.40 8.31 1x0cA1 ALA 166 HA 0.09 -0.03 0.50 -0.75 4.34 4.15 1x0cA1 ALA 166 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 1x0cA1 PRO 167 HA 0.08 -0.01 0.36 -0.51 4.44 4.36 1x0cA1 PRO 167 HB2 0.07 0.01 0.11 -0.04 2.28 2.42 1x0cA1 PRO 167 HB3 0.07 -0.00 0.09 -0.04 2.02 2.14 1x0cA1 PRO 167 HG2 0.10 0.10 0.09 -0.04 2.03 2.28 1x0cA1 PRO 167 HG3 0.08 0.07 0.13 -0.04 2.03 2.26 1x0cA1 PRO 167 HD2 0.15 0.16 0.38 -0.04 3.68 4.33 1x0cA1 PRO 167 HD3 0.11 0.10 0.08 -0.04 3.65 3.89 1x0cA1 SER 168 H 0.12 0.29 -0.02 -0.55 8.46 8.31 1x0cA1 SER 168 HA 0.09 0.05 0.55 -0.75 4.49 4.42 1x0cA1 SER 168 HB2 0.11 -0.09 0.04 -0.04 3.95 3.97 1x0cA1 SER 168 HB3 0.13 0.39 0.05 -0.04 3.93 4.47 1x0cA1 GLY 169 H 0.05 0.66 0.02 -0.55 8.43 8.61 1x0cA1 GLY 169 HA2 0.03 -0.06 0.08 -0.51 4.01 3.55 1x0cA1 GLY 169 HA3 0.04 0.10 0.47 -0.51 4.01 4.11 1x0cA1 ALA 170 H 0.04 0.08 -0.22 -0.55 8.40 7.75 1x0cA1 ALA 170 HA 0.04 -0.01 0.37 -0.75 4.34 3.98 1x0cA1 ALA 170 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1x0cA1 ARG 171 H 0.03 0.07 0.21 -0.55 8.46 8.22 1x0cA1 ARG 171 HA 0.01 0.36 0.80 -0.75 4.34 4.75 1x0cA1 ARG 171 HB2 0.03 -0.08 0.20 -0.04 1.90 2.02 1x0cA1 ARG 171 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 1x0cA1 ARG 171 HG2 0.02 0.10 0.04 -0.04 1.67 1.79 1x0cA1 ARG 171 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 1x0cA1 ARG 171 HD2 0.02 0.11 -0.27 -0.04 3.22 3.03 1x0cA1 ARG 171 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 1x0cA1 GLN 172 H -0.00 0.61 0.32 -0.55 8.47 8.85 1x0cA1 GLN 172 HA -0.04 0.16 0.83 -0.75 4.36 4.56 1x0cA1 GLN 172 HB2 0.01 -0.00 -0.13 -0.04 2.15 1.99 1x0cA1 GLN 172 HB3 -0.08 0.03 0.01 -0.04 2.02 1.94 1x0cA1 GLN 172 HG2 -0.24 0.10 -0.28 -0.04 2.40 1.94 1x0cA1 GLN 172 HG3 -0.05 -0.06 -0.56 -0.04 2.39 1.68 1x0cA1 GLN 172 HE21 0.14 0.03 -0.30 -0.04 6.97 6.80 1x0cA1 GLN 172 HE22 0.04 0.04 -0.09 -0.04 7.69 7.64 1x0cA1 PRO 173 HA 0.14 0.11 0.23 -0.51 4.44 4.40 1x0cA1 PRO 173 HB2 0.32 -0.01 -0.17 -0.04 2.28 2.38 1x0cA1 PRO 173 HB3 0.24 0.05 -0.11 -0.04 2.02 2.16 1x0cA1 PRO 173 HG2 0.32 0.03 -0.03 -0.04 2.03 2.31 1x0cA1 PRO 173 HG3 0.18 -0.00 -0.04 -0.04 2.03 2.13 1x0cA1 PRO 173 HD2 0.19 0.11 0.11 -0.04 3.68 4.05 1x0cA1 PRO 173 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 1x0cA1 GLU 174 H 0.10 0.54 0.27 -0.55 8.60 8.96 1x0cA1 GLU 174 HA 0.05 0.06 0.59 -0.75 4.29 4.24 1x0cA1 GLU 174 HB2 0.03 0.05 0.08 -0.04 2.09 2.22 1x0cA1 GLU 174 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 1x0cA1 GLU 174 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1x0cA1 GLU 174 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 1x0cA1 ASN 175 H 0.13 0.08 -0.04 -0.55 8.53 8.15 1x0cA1 ASN 175 HA 0.10 0.17 0.89 -0.75 4.76 5.16 1x0cA1 ASN 175 HB2 0.14 -0.04 0.17 -0.04 2.88 3.11 1x0cA1 ASN 175 HB3 0.12 0.00 0.04 -0.04 2.79 2.91 1x0cA1 ASN 175 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.95 1x0cA1 ASN 175 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70 1x0cA1 ALA 176 H 0.09 0.58 0.10 -0.55 8.40 8.62 1x0cA1 ALA 176 HA 0.21 0.05 0.47 -0.75 4.34 4.31 1x0cA1 ALA 176 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1x0cA1 LEU 177 H 0.06 0.24 0.20 -0.55 8.37 8.33 1x0cA1 LEU 177 HA -0.10 0.17 0.74 -0.75 4.35 4.40 1x0cA1 LEU 177 HB2 -0.95 0.02 -0.06 -0.04 1.64 0.61 1x0cA1 LEU 177 HB3 -0.29 0.06 0.20 -0.04 1.64 1.57 1x0cA1 LEU 177 HG -0.21 -0.00 -0.35 -0.04 1.64 1.03 1x0cA1 LEU 177 HD13 -0.17 -0.00 -0.16 -0.04 0.93 0.56 1x0cA1 LEU 177 HD23 -0.32 -0.01 -0.12 -0.04 0.89 0.39 1x0cA1 LEU 178 H -0.11 0.58 0.30 -0.55 8.37 8.59 1x0cA1 LEU 178 HA -0.24 0.28 1.13 -0.75 4.35 4.77 1x0cA1 LEU 178 HB2 -0.57 -0.05 0.10 -0.04 1.64 1.08 1x0cA1 LEU 178 HB3 -0.68 0.05 -0.02 -0.04 1.64 0.96 1x0cA1 LEU 178 HG -0.09 0.01 -0.14 -0.04 1.64 1.38 1x0cA1 LEU 178 HD13 -0.40 -0.01 -0.13 -0.04 0.93 0.35 1x0cA1 LEU 178 HD23 0.14 0.01 -0.17 -0.04 0.89 0.83 1x0cA1 ILE 179 H -0.61 0.71 0.36 -0.55 8.25 8.16 1x0cA1 ILE 179 HA -0.36 0.20 1.03 -0.75 4.18 4.30 1x0cA1 ILE 179 HB -1.86 -0.06 0.09 -0.04 1.89 0.02 1x0cA1 ILE 179 HG12 -0.48 -0.01 -0.24 -0.04 1.49 0.72 1x0cA1 ILE 179 HG13 -0.24 -0.02 -0.15 -0.04 1.21 0.76 1x0cA1 ILE 179 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 1x0cA1 ILE 179 HD13 -0.14 0.04 -0.25 -0.04 0.88 0.49 1x0cA1 PHE 180 H -0.15 0.74 0.33 -0.55 8.34 8.70 1x0cA1 PHE 180 HA -0.09 0.27 1.15 -0.75 4.62 5.20 1x0cA1 PHE 180 HB2 0.08 -0.04 0.25 -0.04 3.15 3.41 1x0cA1 PHE 180 HB3 0.03 0.09 0.05 -0.04 3.06 3.19 1x0cA1 PHE 180 HD2 -0.01 0.08 -0.13 -0.04 7.28 7.18 1x0cA1 PHE 180 HE2 -0.73 -0.03 -0.17 -0.04 7.38 6.41 1x0cA1 PHE 180 HZ -0.81 -0.03 -0.18 -0.04 7.32 6.26 1x0cA1 ALA 181 H 0.02 0.50 0.22 -0.55 8.40 8.59 1x0cA1 ALA 181 HA -1.10 0.16 0.84 -0.75 4.34 3.49 1x0cA1 ALA 181 HB3 -0.53 -0.04 0.05 -0.04 1.41 0.85 1x0cA1 SER 182 H -0.08 0.62 0.44 -0.55 8.46 8.90 1x0cA1 SER 182 HA 0.22 0.17 1.02 -0.75 4.49 5.15 1x0cA1 SER 182 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.93 1x0cA1 SER 182 HB3 0.28 0.07 0.10 -0.04 3.93 4.35 1x0cA1 PRO 183 HA 0.46 0.23 0.64 -0.51 4.44 5.26 1x0cA1 PRO 183 HB2 0.25 0.01 0.13 -0.04 2.28 2.63 1x0cA1 PRO 183 HB3 0.23 -0.04 0.16 -0.04 2.02 2.33 1x0cA1 PRO 183 HG2 0.22 0.01 0.03 -0.04 2.03 2.25 1x0cA1 PRO 183 HG3 0.13 0.27 0.13 -0.04 2.03 2.52 1x0cA1 PRO 183 HD2 0.22 0.11 0.19 -0.04 3.68 4.15 1x0cA1 PRO 183 HD3 0.16 0.11 -0.02 -0.04 3.65 3.86 1x0cA1 PHE 184 H 0.47 0.10 0.15 -0.55 8.34 8.51 1x0cA1 PHE 184 HA 0.11 0.05 0.38 -0.75 4.62 4.40 1x0cA1 PHE 184 HB2 0.07 -0.03 0.04 -0.04 3.15 3.19 1x0cA1 PHE 184 HB3 0.09 0.04 -0.06 -0.04 3.06 3.09 1x0cA1 PHE 184 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.21 1x0cA1 PHE 184 HE2 0.12 -0.01 -0.44 -0.04 7.38 7.01 1x0cA1 PHE 184 HZ 0.08 -0.04 -0.56 -0.04 7.32 6.75 1x0cA1 GLU 185 H 0.13 0.10 0.11 -0.55 8.60 8.39 1x0cA1 GLU 185 HA 0.24 0.13 0.66 -0.75 4.29 4.56 1x0cA1 GLU 185 HB2 0.17 -0.03 0.09 -0.04 2.09 2.28 1x0cA1 GLU 185 HB3 0.25 0.04 -0.16 -0.04 1.99 2.08 1x0cA1 GLU 185 HG2 0.46 0.06 -0.06 -0.04 2.34 2.75 1x0cA1 GLU 185 HG3 0.22 0.01 -0.02 -0.04 2.34 2.51 1x0cA1 ASN 186 H 0.15 0.13 0.13 -0.55 8.53 8.40 1x0cA1 ASN 186 HA 0.12 0.21 0.61 -0.75 4.76 4.95 1x0cA1 ASN 186 HB2 0.07 -0.08 0.17 -0.04 2.88 2.99 1x0cA1 ASN 186 HB3 0.09 0.12 0.05 -0.04 2.79 3.01 1x0cA1 ASN 186 HD21 0.04 0.06 -0.01 -0.04 7.03 7.08 1x0cA1 ASN 186 HD22 0.06 0.06 0.02 -0.04 7.74 7.84 1x0cA1 SER 187 H 0.07 0.16 0.13 -0.55 8.46 8.27 1x0cA1 SER 187 HA 0.10 0.28 0.39 -0.75 4.49 4.51 1x0cA1 SER 187 HB2 0.07 0.04 0.11 -0.04 3.95 4.12 1x0cA1 SER 187 HB3 0.06 0.01 0.12 -0.04 3.93 4.07 1x0cA1 SER 188 H 0.05 -0.03 -0.47 -0.55 8.46 7.46 1x0cA1 SER 188 HA -0.11 0.18 0.56 -0.75 4.49 4.37 1x0cA1 SER 188 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 1x0cA1 SER 188 HB3 -0.11 0.07 -0.00 -0.04 3.93 3.85 1x0cA1 THR 189 H 0.13 0.27 -0.25 -0.55 8.28 7.88 1x0cA1 THR 189 HA 0.18 0.26 0.88 -0.75 4.39 4.96 1x0cA1 THR 189 HB 0.23 -0.02 0.10 -0.04 4.32 4.58 1x0cA1 THR 189 HG23 0.06 -0.00 -0.17 -0.04 1.22 1.07 1x0cA1 LYS 190 H 0.26 0.24 -0.22 -0.55 8.42 8.14 1x0cA1 LYS 190 HA -0.32 0.19 0.73 -0.75 4.32 4.16 1x0cA1 LYS 190 HB2 0.14 -0.06 -0.22 -0.04 1.87 1.69 1x0cA1 LYS 190 HB3 0.07 0.03 -0.19 -0.04 1.79 1.67 1x0cA1 LYS 190 HG2 -0.16 0.13 -0.46 -0.04 1.46 0.93 1x0cA1 LYS 190 HG3 -0.47 -0.00 -0.08 -0.04 1.46 0.87 1x0cA1 LYS 190 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1x0cA1 LYS 190 HD3 0.12 -0.05 -0.06 -0.04 1.68 1.64 1x0cA1 LYS 190 HE2 0.08 0.10 -0.15 -0.04 2.99 2.98 1x0cA1 LYS 190 HE3 0.03 -0.03 -0.15 -0.04 2.99 2.80 1x0cA1 PRO 191 HA -0.13 0.01 0.36 -0.51 4.44 4.17 1x0cA1 PRO 191 HB2 -0.48 -0.02 -0.00 -0.04 2.28 1.74 1x0cA1 PRO 191 HB3 -0.54 0.02 -0.04 -0.04 2.02 1.42 1x0cA1 PRO 191 HG2 -0.97 0.01 -0.09 -0.04 2.03 0.93 1x0cA1 PRO 191 HG3 -2.32 0.07 -0.13 -0.04 2.03 -0.40 1x0cA1 PRO 191 HD2 -1.65 0.07 0.05 -0.04 3.68 2.11 1x0cA1 PRO 191 HD3 -1.08 0.20 -0.06 -0.04 3.65 2.67 1x0cA1 GLN 192 H 0.05 0.08 0.17 -0.55 8.47 8.22 1x0cA1 GLN 192 HA -0.02 0.12 0.48 -0.75 4.36 4.20 1x0cA1 GLN 192 HB2 0.04 -0.03 0.02 -0.04 2.15 2.15 1x0cA1 GLN 192 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1x0cA1 GLN 192 HG2 0.09 0.16 0.14 -0.04 2.40 2.75 1x0cA1 GLN 192 HG3 0.06 -0.07 0.06 -0.04 2.39 2.39 1x0cA1 GLN 192 HE21 0.05 -0.04 -0.22 -0.04 6.97 6.72 1x0cA1 GLN 192 HE22 0.07 0.56 -0.11 -0.04 7.69 8.17 1x0cA1 PRO 193 HA -0.03 0.01 0.44 -0.51 4.44 4.36 1x0cA1 PRO 193 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.25 1x0cA1 PRO 193 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1x0cA1 PRO 193 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1x0cA1 PRO 193 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1x0cA1 PRO 193 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1x0cA1 PRO 193 HD3 0.00 0.15 0.16 -0.04 3.65 3.91 1x0cA1 GLY 194 H -0.02 0.11 0.16 -0.55 8.43 8.13 1x0cA1 GLY 194 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1x0cA1 GLY 194 HA3 -0.00 0.07 0.45 -0.51 4.01 4.03 1x0cA1 SER 195 H -0.03 0.26 -0.16 -0.55 8.46 7.98 1x0cA1 SER 195 HA 0.03 0.04 0.31 -0.75 4.49 4.12 1x0cA1 SER 195 HB2 -0.07 0.20 0.01 -0.04 3.95 4.04 1x0cA1 SER 195 HB3 -0.10 -0.09 -0.04 -0.04 3.93 3.66 1x0cA1 PRO 196 HA 0.00 -0.01 0.46 -0.51 4.44 4.39 1x0cA1 PRO 196 HB2 0.03 0.01 -0.00 -0.04 2.28 2.27 1x0cA1 PRO 196 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1x0cA1 PRO 196 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 1x0cA1 PRO 196 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 1x0cA1 PRO 196 HD2 0.08 0.05 0.17 -0.04 3.68 3.93 1x0cA1 PRO 196 HD3 0.04 0.18 0.21 -0.04 3.65 4.03 1x0cA1 ASN 197 H -0.00 0.09 0.16 -0.55 8.53 8.23 1x0cA1 ASN 197 HA -0.01 0.02 0.40 -0.75 4.76 4.42 1x0cA1 ASN 197 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1x0cA1 ASN 197 HB3 0.02 0.08 -0.02 -0.04 2.79 2.83 1x0cA1 ASN 197 HD21 0.01 0.61 0.16 -0.04 7.03 7.77 1x0cA1 ASN 197 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 1x0cA1 SER 198 H -0.04 0.11 -0.01 -0.55 8.46 7.97 1x0cA1 SER 198 HA -0.06 0.20 1.12 -0.75 4.49 4.99 1x0cA1 SER 198 HB2 -0.15 0.01 -0.02 -0.04 3.95 3.75 1x0cA1 SER 198 HB3 -0.10 0.08 -0.21 -0.04 3.93 3.66 1x0cA1 ILE 199 H -0.13 0.62 0.38 -0.55 8.25 8.57 1x0cA1 ILE 199 HA -0.08 0.10 0.78 -0.75 4.18 4.22 1x0cA1 ILE 199 HB -0.07 -0.03 -0.09 -0.04 1.89 1.66 1x0cA1 ILE 199 HG12 -0.11 0.04 -0.22 -0.04 1.49 1.15 1x0cA1 ILE 199 HG13 -0.07 0.00 0.05 -0.04 1.21 1.15 1x0cA1 ILE 199 HG23 -0.13 0.03 0.04 -0.04 0.93 0.83 1x0cA1 ILE 199 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 1x0cA1 ALA 200 H -0.10 0.16 0.06 -0.55 8.40 7.98 1x0cA1 ALA 200 HA -0.24 0.41 1.11 -0.75 4.34 4.86 1x0cA1 ALA 200 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.34 1x0cA1 PRO 201 HA -0.04 -0.05 0.49 -0.51 4.44 4.33 1x0cA1 PRO 201 HB2 0.06 0.17 -0.04 -0.04 2.28 2.43 1x0cA1 PRO 201 HB3 -0.09 -0.06 0.07 -0.04 2.02 1.90 1x0cA1 PRO 201 HG2 -0.53 0.06 0.01 -0.04 2.03 1.53 1x0cA1 PRO 201 HG3 -0.59 -0.02 -0.04 -0.04 2.03 1.33 1x0cA1 PRO 201 HD2 -0.56 0.38 0.22 -0.04 3.68 3.68 1x0cA1 PRO 201 HD3 -0.34 0.01 -0.09 -0.04 3.65 3.20 1x0cA1 ALA 202 H 0.03 0.01 0.19 -0.55 8.40 8.08 1x0cA1 ALA 202 HA 0.09 0.12 0.59 -0.75 4.34 4.38 1x0cA1 ALA 202 HB3 0.00 -0.02 0.13 -0.04 1.41 1.49 1x0cA1 PRO 203 HA -0.77 0.12 0.36 -0.51 4.44 3.65 1x0cA1 PRO 203 HB2 -0.13 -0.06 0.09 -0.04 2.28 2.13 1x0cA1 PRO 203 HB3 -0.32 -0.03 0.23 -0.04 2.02 1.86 1x0cA1 PRO 203 HG2 -0.07 -0.01 0.14 -0.04 2.03 2.04 1x0cA1 PRO 203 HG3 -0.19 0.14 0.10 -0.04 2.03 2.04 1x0cA1 PRO 203 HD2 -0.03 0.02 0.22 -0.04 3.68 3.85 1x0cA1 PRO 203 HD3 0.03 0.14 0.25 -0.04 3.65 4.03 1x0cA1 GLY 204 H -0.30 0.54 0.47 -0.55 8.43 8.61 1x0cA1 GLY 204 HA2 -0.10 -0.06 0.32 -0.51 4.01 3.66 1x0cA1 GLY 204 HA3 -0.16 0.14 0.91 -0.51 4.01 4.38 1x0cA1 ARG 205 H -0.41 0.05 0.16 -0.55 8.46 7.71 1x0cA1 ARG 205 HA -1.02 0.26 0.59 -0.75 4.34 3.41 1x0cA1 ARG 205 HB2 -0.20 -0.06 0.11 -0.04 1.90 1.70 1x0cA1 ARG 205 HB3 -0.19 -0.03 0.12 -0.04 1.80 1.66 1x0cA1 ARG 205 HG2 -0.07 -0.05 -0.07 -0.04 1.67 1.44 1x0cA1 ARG 205 HG3 -0.20 0.01 -0.31 -0.04 1.67 1.13 1x0cA1 ARG 205 HD2 -0.32 0.25 0.11 -0.04 3.22 3.22 1x0cA1 ARG 205 HD3 0.03 -0.10 -0.10 -0.04 3.22 3.02 1x0cA1 VAL 206 H -0.67 0.42 0.31 -0.55 8.24 7.76 1x0cA1 VAL 206 HA -0.20 0.18 0.90 -0.75 4.13 4.25 1x0cA1 VAL 206 HB -1.39 -0.03 0.09 -0.04 2.12 0.74 1x0cA1 VAL 206 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.79 1x0cA1 VAL 206 HG23 -0.04 0.05 -0.07 -0.04 0.95 0.85 1x0cA1 LEU 207 H -0.10 0.26 0.18 -0.55 8.37 8.16 1x0cA1 LEU 207 HA -0.04 0.19 0.99 -0.75 4.35 4.75 1x0cA1 LEU 207 HB2 -0.05 0.03 0.02 -0.04 1.64 1.60 1x0cA1 LEU 207 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 1x0cA1 LEU 207 HG -0.10 0.00 -0.39 -0.04 1.64 1.11 1x0cA1 LEU 207 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 1x0cA1 LEU 207 HD23 -0.03 0.04 -0.05 -0.04 0.89 0.81 1x0cA1 GLY 208 H 0.01 0.18 0.16 -0.55 8.43 8.24 1x0cA1 GLY 208 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 1x0cA1 GLY 208 HA3 -0.01 0.20 0.50 -0.51 4.01 4.19 1x0cA1 LEU 209 H 0.05 0.20 -0.34 -0.55 8.37 7.73 1x0cA1 LEU 209 HA 0.00 0.06 0.42 -0.75 4.35 4.07 1x0cA1 LEU 209 HB2 0.12 0.06 -0.02 -0.04 1.64 1.76 1x0cA1 LEU 209 HB3 0.04 0.03 0.03 -0.04 1.64 1.70 1x0cA1 LEU 209 HG 0.06 0.00 -0.15 -0.04 1.64 1.51 1x0cA1 LEU 209 HD13 0.21 0.02 -0.10 -0.04 0.93 1.01 1x0cA1 LEU 209 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 1x0cA1 ASN 210 H 0.02 -0.03 -0.29 -0.55 8.53 7.68 1x0cA1 ASN 210 HA -0.01 0.17 0.51 -0.75 4.76 4.67 1x0cA1 ASN 210 HB2 -0.02 0.00 0.05 -0.04 2.88 2.87 1x0cA1 ASN 210 HB3 -0.03 0.12 0.11 -0.04 2.79 2.94 1x0cA1 ASN 210 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 1x0cA1 ASN 210 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 1x0cA1 THR 211 H 0.00 0.32 -0.29 -0.55 8.28 7.76 1x0cA1 THR 211 HA 0.00 0.22 0.96 -0.75 4.39 4.82 1x0cA1 THR 211 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 1x0cA1 THR 211 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 1x0cA1 THR 212 H 0.00 0.12 -0.02 -0.55 8.28 7.83 1x0cA1 THR 212 HA -0.00 0.04 0.45 -0.75 4.39 4.13 1x0cA1 THR 212 HB -0.01 0.08 0.08 -0.04 4.32 4.43 1x0cA1 THR 212 HG23 -0.00 0.08 -0.02 -0.04 1.22 1.24 1x0cA1 SER 213 H -0.00 0.10 0.16 -0.55 8.46 8.17 1x0cA1 SER 213 HA 0.01 0.17 0.70 -0.75 4.49 4.62 1x0cA1 SER 213 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 1x0cA1 SER 213 HB3 0.00 0.02 0.07 -0.04 3.93 3.99 1x0cA1 ALA 214 H -0.00 -0.10 -0.26 -0.55 8.40 7.49 1x0cA1 ALA 214 HA -0.00 0.09 0.36 -0.75 4.34 4.03 1x0cA1 ALA 214 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.26 1x0cA1 SER 215 H 0.02 0.67 0.39 -0.55 8.46 8.99 1x0cA1 SER 215 HA 0.07 0.45 0.78 -0.75 4.49 5.04 1x0cA1 SER 215 HB2 0.07 0.11 0.09 -0.04 3.95 4.18 1x0cA1 SER 215 HB3 0.09 -0.06 0.15 -0.04 3.93 4.08 1x0cA1 THR 216 H 0.01 0.24 0.29 -0.55 8.28 8.27 1x0cA1 THR 216 HA 0.08 0.34 1.08 -0.75 4.39 5.13 1x0cA1 THR 216 HB -0.09 -0.04 0.01 -0.04 4.32 4.15 1x0cA1 THR 216 HG23 -0.55 -0.01 -0.23 -0.04 1.22 0.38 1x0cA1 VAL 217 H -0.09 0.77 0.40 -0.55 8.24 8.77 1x0cA1 VAL 217 HA -0.24 0.19 1.03 -0.75 4.13 4.36 1x0cA1 VAL 217 HB -0.13 -0.02 0.24 -0.04 2.12 2.17 1x0cA1 VAL 217 HG13 -0.58 -0.00 -0.14 -0.04 0.97 0.21 1x0cA1 VAL 217 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 1x0cA1 VAL 218 H -0.34 0.74 0.39 -0.55 8.24 8.47 1x0cA1 VAL 218 HA -0.20 0.16 1.03 -0.75 4.13 4.36 1x0cA1 VAL 218 HB -0.19 -0.03 0.05 -0.04 2.12 1.91 1x0cA1 VAL 218 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.68 1x0cA1 VAL 218 HG23 -0.31 -0.00 -0.23 -0.04 0.95 0.37 1x0cA1 PHE 219 H -0.12 0.67 0.25 -0.55 8.34 8.59 1x0cA1 PHE 219 HA -0.37 0.17 0.87 -0.75 4.62 4.54 1x0cA1 PHE 219 HB2 -0.42 0.09 0.33 -0.04 3.15 3.11 1x0cA1 PHE 219 HB3 -0.46 0.01 0.00 -0.04 3.06 2.58 1x0cA1 PHE 219 HD2 -1.29 0.11 -0.13 -0.04 7.28 5.92 1x0cA1 PHE 219 HE2 -0.29 -0.02 -0.13 -0.04 7.38 6.89 1x0cA1 PHE 219 HZ 0.10 -0.05 -0.13 -0.04 7.32 7.19 1x0cA1 ASN 220 H 0.08 0.21 -0.02 -0.55 8.53 8.25 1x0cA1 ASN 220 HA 0.10 0.06 0.51 -0.75 4.76 4.67 1x0cA1 ASN 220 HB2 0.12 0.04 0.02 -0.04 2.88 3.01 1x0cA1 ASN 220 HB3 0.09 0.04 0.08 -0.04 2.79 2.96 1x0cA1 ASN 220 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 1x0cA1 ASN 220 HD22 0.03 0.06 -0.03 -0.04 7.74 7.75 1x0cA1 PRO 221 HA 0.10 0.07 -0.11 -0.51 4.44 4.00 1x0cA1 PRO 221 HB2 0.06 -0.06 0.08 -0.04 2.28 2.32 1x0cA1 PRO 221 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1x0cA1 PRO 221 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 1x0cA1 PRO 221 HG3 -0.03 0.29 0.05 -0.04 2.03 2.30 1x0cA1 PRO 221 HD2 0.07 0.05 0.15 -0.04 3.68 3.90 1x0cA1 PRO 221 HD3 0.06 0.08 0.15 -0.04 3.65 3.90 1x0cA1 GLY 222 H 0.21 0.50 0.42 -0.55 8.43 9.02 1x0cA1 GLY 222 HA2 0.05 -0.08 0.40 -0.51 4.01 3.87 1x0cA1 GLY 222 HA3 -0.06 0.16 0.70 -0.51 4.01 4.30 1x0cA1 VAL 223 H -0.20 0.13 0.24 -0.55 8.24 7.87 1x0cA1 VAL 223 HA 0.11 0.31 1.15 -0.75 4.13 4.95 1x0cA1 VAL 223 HB -0.04 -0.07 0.18 -0.04 2.12 2.15 1x0cA1 VAL 223 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 1x0cA1 VAL 223 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.72 1x0cA1 TYR 224 H 0.28 0.78 0.49 -0.55 8.29 9.28 1x0cA1 TYR 224 HA -0.07 0.15 1.04 -0.75 4.56 4.92 1x0cA1 TYR 224 HB2 -0.10 -0.08 0.02 -0.04 3.06 2.86 1x0cA1 TYR 224 HB3 -0.07 0.05 0.05 -0.04 2.98 2.96 1x0cA1 TYR 224 HD2 0.07 0.08 -0.25 -0.04 7.15 7.01 1x0cA1 TYR 224 HE2 0.12 0.22 -0.45 -0.04 6.85 6.70 1x0cA1 TYR 225 H -0.39 0.57 0.28 -0.55 8.29 8.20 1x0cA1 TYR 225 HA 0.11 0.28 0.88 -0.75 4.56 5.06 1x0cA1 TYR 225 HB2 -0.01 -0.16 0.15 -0.04 3.06 3.00 1x0cA1 TYR 225 HB3 0.03 0.22 -0.07 -0.04 2.98 3.11 1x0cA1 TYR 225 HD2 -0.05 0.05 -0.34 -0.04 7.15 6.76 1x0cA1 TYR 225 HE2 -0.05 0.01 -0.12 -0.04 6.85 6.65 1x0cA1 PHE 226 H 0.31 0.43 0.31 -0.55 8.34 8.84 1x0cA1 PHE 226 HA -0.03 0.11 0.92 -0.75 4.62 4.86 1x0cA1 PHE 226 HB2 0.04 0.10 0.13 -0.04 3.15 3.38 1x0cA1 PHE 226 HB3 -0.00 -0.04 -0.16 -0.04 3.06 2.82 1x0cA1 PHE 226 HD2 -0.01 0.18 -0.12 -0.04 7.28 7.30 1x0cA1 PHE 226 HE2 -0.04 -0.03 -0.16 -0.04 7.38 7.11 1x0cA1 PHE 226 HZ 0.17 -0.01 -0.13 -0.04 7.32 7.31 1x0cA1 THR 227 H 0.16 -0.02 0.03 -0.55 8.28 7.90 1x0cA1 THR 227 HA -0.05 0.03 0.32 -0.75 4.39 3.94 1x0cA1 THR 227 HB -0.13 -0.06 0.16 -0.04 4.32 4.25 1x0cA1 THR 227 HG23 0.02 -0.00 -0.30 -0.04 1.22 0.90 1x0cA1 GLY 228 H -0.05 0.12 0.12 -0.55 8.43 8.08 1x0cA1 GLY 228 HA2 -0.44 0.10 0.36 -0.51 4.01 3.53 1x0cA1 GLY 228 HA3 -0.04 0.21 0.34 -0.51 4.01 4.01 1x0cA1 HIS 229 H -0.42 0.01 -0.45 -0.55 8.41 7.01 1x0cA1 HIS 229 HA -0.53 0.27 0.81 -0.75 4.63 4.43 1x0cA1 HIS 229 HB2 0.03 -0.01 0.14 -0.04 3.26 3.39 1x0cA1 HIS 229 HB3 0.01 0.05 -0.09 -0.04 3.20 3.13 1x0cA1 HIS 229 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 1x0cA1 HIS 229 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.67 1x0cA1 ASP 230 H -0.48 0.52 -0.13 -0.55 8.40 7.76 1x0cA1 ASP 230 HA -0.06 0.02 0.44 -0.75 4.63 4.27 1x0cA1 ASP 230 HB2 -0.14 0.01 -0.13 -0.04 2.71 2.42 1x0cA1 ASP 230 HB3 -0.06 0.40 0.07 -0.04 2.70 3.07 1x0cA1 HIS 231 H 0.06 0.21 0.21 -0.55 8.41 8.34 1x0cA1 HIS 231 HA -0.05 0.11 0.54 -0.75 4.63 4.48 1x0cA1 HIS 231 HB2 -0.13 -0.01 0.19 -0.04 3.26 3.26 1x0cA1 HIS 231 HB3 0.05 0.09 -0.20 -0.04 3.20 3.10 1x0cA1 HIS 231 HD2 -0.17 0.16 -0.44 -0.04 6.97 6.47 1x0cA1 HIS 231 HE1 -0.02 -0.01 -0.13 -0.04 7.75 7.54 1x0cA1 MET 232 H -0.45 0.44 0.25 -0.55 8.47 8.16 1x0cA1 MET 232 HA -0.50 0.06 0.58 -0.75 4.52 3.91 1x0cA1 MET 232 HB2 -1.09 -0.06 0.00 -0.04 2.15 0.96 1x0cA1 MET 232 HB3 -0.34 0.02 0.14 -0.04 2.03 1.81 1x0cA1 MET 232 HG2 -0.09 0.01 -0.26 -0.04 2.63 2.25 1x0cA1 MET 232 HG3 0.06 -0.02 -0.11 -0.04 2.56 2.45 1x0cA1 MET 232 HE3 0.02 0.00 -0.18 -0.04 2.10 1.90 1x0cA1 VAL 233 H -0.30 0.34 0.18 -0.55 8.24 7.92 1x0cA1 VAL 233 HA -0.23 0.19 0.62 -0.75 4.13 3.96 1x0cA1 VAL 233 HB -0.15 -0.12 0.16 -0.04 2.12 1.97 1x0cA1 VAL 233 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 1x0cA1 VAL 233 HG23 -0.52 0.02 -0.07 -0.04 0.95 0.34 1x0cA1 LEU 234 H -0.12 0.84 0.35 -0.55 8.37 8.89 1x0cA1 LEU 234 HA -0.02 0.11 0.71 -0.75 4.35 4.39 1x0cA1 LEU 234 HB2 -0.05 -0.04 0.20 -0.04 1.64 1.70 1x0cA1 LEU 234 HB3 0.05 0.02 0.03 -0.04 1.64 1.69 1x0cA1 LEU 234 HG -0.18 0.13 -0.17 -0.04 1.64 1.38 1x0cA1 LEU 234 HD13 -0.31 -0.01 -0.13 -0.04 0.93 0.43 1x0cA1 LEU 234 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1x0cA1 SER 235 H 0.01 0.51 0.31 -0.55 8.46 8.75 1x0cA1 SER 235 HA 0.01 0.12 0.35 -0.75 4.49 4.21 1x0cA1 SER 235 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 1x0cA1 SER 235 HB3 0.01 -0.03 -0.12 -0.04 3.93 3.75 1x0cA1 SER 236 H 0.02 0.16 0.14 -0.55 8.46 8.24 1x0cA1 SER 236 HA 0.06 0.03 0.15 -0.75 4.49 3.97 1x0cA1 SER 236 HB2 0.03 -0.02 0.05 -0.04 3.95 3.96 1x0cA1 SER 236 HB3 0.02 0.06 0.06 -0.04 3.93 4.02 1x0cA1 SER 237 H 0.04 0.06 -0.46 -0.55 8.46 7.56 1x0cA1 SER 237 HA 0.05 0.08 0.63 -0.75 4.49 4.49 1x0cA1 SER 237 HB2 0.04 0.02 -0.06 -0.04 3.95 3.90 1x0cA1 SER 237 HB3 0.03 -0.12 -0.01 -0.04 3.93 3.79 1x0cA1 VAL 238 H 0.09 0.30 -0.26 -0.55 8.24 7.82 1x0cA1 VAL 238 HA 0.12 0.10 0.53 -0.75 4.13 4.12 1x0cA1 VAL 238 HB 0.15 0.05 0.04 -0.04 2.12 2.31 1x0cA1 VAL 238 HG13 0.18 -0.02 -0.26 -0.04 0.97 0.83 1x0cA1 VAL 238 HG23 0.05 -0.03 -0.13 -0.04 0.95 0.79 1x0cA1 THR 239 H 0.19 0.64 0.45 -0.55 8.28 9.01 1x0cA1 THR 239 HA 0.15 0.16 1.06 -0.75 4.39 5.01 1x0cA1 THR 239 HB 0.06 0.10 0.27 -0.04 4.32 4.70 1x0cA1 THR 239 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.17 1x0cA1 TRP 240 H 0.35 0.23 0.18 -0.55 7.97 8.18 1x0cA1 TRP 240 HA 0.20 0.30 0.86 -0.75 4.62 5.23 1x0cA1 TRP 240 HB2 0.07 0.05 -0.21 -0.04 3.23 3.10 1x0cA1 TRP 240 HB3 0.06 -0.08 0.11 -0.04 3.23 3.29 1x0cA1 TRP 240 HD1 0.19 0.17 -0.14 -0.04 7.22 7.40 1x0cA1 TRP 240 HE1 0.19 0.00 -0.24 -0.04 10.20 10.12 1x0cA1 TRP 240 HE3 0.01 -0.01 -0.13 -0.04 7.59 7.42 1x0cA1 TRP 240 HZ2 -0.03 -0.05 -0.86 -0.04 7.44 6.46 1x0cA1 TRP 240 HZ3 -0.03 -0.05 -0.12 -0.04 7.13 6.89 1x0cA1 TRP 240 HH2 -0.07 0.10 -0.65 -0.04 7.19 6.53 1x0cA1 VAL 241 H 0.71 0.79 0.41 -0.55 8.24 9.60 1x0cA1 VAL 241 HA 0.02 0.14 1.06 -0.75 4.13 4.59 1x0cA1 VAL 241 HB 0.19 -0.04 -0.00 -0.04 2.12 2.22 1x0cA1 VAL 241 HG13 0.57 0.03 0.11 -0.04 0.97 1.64 1x0cA1 VAL 241 HG23 -0.13 -0.01 -0.11 -0.04 0.95 0.66 1x0cA1 TYR 242 H -0.16 0.70 0.36 -0.55 8.29 8.64 1x0cA1 TYR 242 HA 0.14 0.30 1.10 -0.75 4.56 5.35 1x0cA1 TYR 242 HB2 -0.58 0.01 -0.13 -0.04 3.06 2.32 1x0cA1 TYR 242 HB3 -0.44 -0.04 0.15 -0.04 2.98 2.61 1x0cA1 TYR 242 HD2 0.03 -0.02 -0.17 -0.04 7.15 6.95 1x0cA1 TYR 242 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 1x0cA1 PHE 243 H 0.01 0.88 0.38 -0.55 8.34 9.06 1x0cA1 PHE 243 HA -0.12 0.13 0.90 -0.75 4.62 4.78 1x0cA1 PHE 243 HB2 -0.06 0.05 0.01 -0.04 3.15 3.10 1x0cA1 PHE 243 HB3 -0.10 -0.03 -0.11 -0.04 3.06 2.78 1x0cA1 PHE 243 HD2 -0.02 0.12 -0.11 -0.04 7.28 7.23 1x0cA1 PHE 243 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.28 1x0cA1 PHE 243 HZ 0.07 -0.03 -0.14 -0.04 7.32 7.18 1x0cA1 ALA 244 H -0.30 0.61 0.15 -0.55 8.40 8.31 1x0cA1 ALA 244 HA -0.47 0.02 0.41 -0.75 4.34 3.55 1x0cA1 ALA 244 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1x0cA1 PRO 245 HA -0.81 0.15 0.28 -0.51 4.44 3.54 1x0cA1 PRO 245 HB2 -0.63 0.01 0.06 -0.04 2.28 1.68 1x0cA1 PRO 245 HB3 -1.59 0.08 0.01 -0.04 2.02 0.48 1x0cA1 PRO 245 HG2 -0.09 0.04 0.08 -0.04 2.03 2.01 1x0cA1 PRO 245 HG3 -0.05 0.01 0.09 -0.04 2.03 2.03 1x0cA1 PRO 245 HD2 -0.04 0.11 0.21 -0.04 3.68 3.92 1x0cA1 PRO 245 HD3 0.03 0.09 0.23 -0.04 3.65 3.96 1x0cA1 GLY 246 H -0.96 0.21 0.14 -0.55 8.43 7.28 1x0cA1 GLY 246 HA2 -0.43 -0.04 0.29 -0.51 4.01 3.33 1x0cA1 GLY 246 HA3 -0.33 0.15 0.76 -0.51 4.01 4.09 1x0cA1 ALA 247 H -0.09 0.56 -0.13 -0.55 8.40 8.19 1x0cA1 ALA 247 HA 0.29 0.15 0.87 -0.75 4.34 4.89 1x0cA1 ALA 247 HB3 0.13 -0.00 -0.16 -0.04 1.41 1.33 1x0cA1 TYR 248 H 0.37 0.69 0.33 -0.55 8.29 9.14 1x0cA1 TYR 248 HA 0.06 0.12 0.96 -0.75 4.56 4.94 1x0cA1 TYR 248 HB2 -0.07 -0.02 -0.13 -0.04 3.06 2.79 1x0cA1 TYR 248 HB3 -0.07 -0.03 0.19 -0.04 2.98 3.03 1x0cA1 TYR 248 HD2 -0.10 0.01 -0.12 -0.04 7.15 6.90 1x0cA1 TYR 248 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 1x0cA1 VAL 249 H -0.18 0.83 0.28 -0.55 8.24 8.62 1x0cA1 VAL 249 HA 0.13 0.18 1.06 -0.75 4.13 4.74 1x0cA1 VAL 249 HB -0.01 0.05 0.16 -0.04 2.12 2.27 1x0cA1 VAL 249 HG13 -0.06 -0.03 -0.34 -0.04 0.97 0.51 1x0cA1 VAL 249 HG23 -0.54 -0.01 -0.18 -0.04 0.95 0.18 1x0cA1 LYS 250 H 0.18 0.78 0.37 -0.55 8.42 9.20 1x0cA1 LYS 250 HA 0.01 0.22 0.94 -0.75 4.32 4.74 1x0cA1 LYS 250 HB2 0.20 -0.12 0.43 -0.04 1.87 2.34 1x0cA1 LYS 250 HB3 0.06 -0.07 0.14 -0.04 1.79 1.88 1x0cA1 LYS 250 HG2 0.24 -0.06 0.03 -0.04 1.46 1.62 1x0cA1 LYS 250 HG3 0.30 0.08 0.04 -0.04 1.46 1.84 1x0cA1 LYS 250 HD2 0.11 0.04 0.09 -0.04 1.69 1.90 1x0cA1 LYS 250 HD3 0.06 -0.11 0.02 -0.04 1.68 1.61 1x0cA1 LYS 250 HE2 0.17 -0.15 0.02 -0.04 2.99 2.99 1x0cA1 LYS 250 HE3 0.19 0.01 0.03 -0.04 2.99 3.17 1x0cA1 GLY 251 H 0.02 0.67 0.33 -0.55 8.43 8.91 1x0cA1 GLY 251 HA2 0.21 0.06 0.33 -0.51 4.01 4.10 1x0cA1 GLY 251 HA3 -0.02 -0.00 0.45 -0.51 4.01 3.93 1x0cA1 ALA 252 H -0.12 0.07 0.23 -0.55 8.40 8.03 1x0cA1 ALA 252 HA -0.26 0.19 0.74 -0.75 4.34 4.25 1x0cA1 ALA 252 HB3 -0.24 0.08 -0.07 -0.04 1.41 1.14 1x0cA1 VAL 253 H -0.37 0.68 0.25 -0.55 8.24 8.25 1x0cA1 VAL 253 HA -0.18 0.17 0.94 -0.75 4.13 4.30 1x0cA1 VAL 253 HB -0.07 0.14 0.22 -0.04 2.12 2.36 1x0cA1 VAL 253 HG13 -0.28 -0.02 -0.18 -0.04 0.97 0.44 1x0cA1 VAL 253 HG23 0.08 -0.02 -0.09 -0.04 0.95 0.88 1x0cA1 GLU 254 H -0.21 0.62 0.24 -0.55 8.60 8.72 1x0cA1 GLU 254 HA -0.18 0.29 0.89 -0.75 4.29 4.54 1x0cA1 GLU 254 HB2 0.05 0.03 -0.22 -0.04 2.09 1.91 1x0cA1 GLU 254 HB3 -0.01 -0.10 -0.03 -0.04 1.99 1.81 1x0cA1 GLU 254 HG2 -0.08 -0.01 -0.45 -0.04 2.34 1.77 1x0cA1 GLU 254 HG3 -0.14 0.06 -0.22 -0.04 2.34 1.99 1x0cA1 PHE 255 H -0.08 0.66 0.34 -0.55 8.34 8.70 1x0cA1 PHE 255 HA -0.01 0.09 0.79 -0.75 4.62 4.73 1x0cA1 PHE 255 HB2 -0.14 -0.04 0.19 -0.04 3.15 3.12 1x0cA1 PHE 255 HB3 0.02 0.00 0.10 -0.04 3.06 3.14 1x0cA1 PHE 255 HD2 -0.03 0.12 -0.03 -0.04 7.28 7.30 1x0cA1 PHE 255 HE2 0.27 -0.01 -0.19 -0.04 7.38 7.40 1x0cA1 PHE 255 HZ 0.44 0.04 -0.33 -0.04 7.32 7.43 1x0cA1 LEU 256 H 0.10 0.41 0.22 -0.55 8.37 8.56 1x0cA1 LEU 256 HA -0.01 0.13 0.80 -0.75 4.35 4.52 1x0cA1 LEU 256 HB2 0.03 0.06 -0.08 -0.04 1.64 1.61 1x0cA1 LEU 256 HB3 0.01 -0.10 0.07 -0.04 1.64 1.58 1x0cA1 LEU 256 HG -0.02 0.12 -0.16 -0.04 1.64 1.53 1x0cA1 LEU 256 HD13 -0.01 -0.05 -0.08 -0.04 0.93 0.75 1x0cA1 LEU 256 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 1x0cA1 SER 257 H 0.15 0.05 0.05 -0.55 8.46 8.17 1x0cA1 SER 257 HA 0.05 0.02 0.57 -0.75 4.49 4.38 1x0cA1 SER 257 HB2 0.10 0.21 0.01 -0.04 3.95 4.24 1x0cA1 SER 257 HB3 0.12 0.01 0.13 -0.04 3.93 4.15 1x0cA1 THR 258 H 0.03 0.10 0.19 -0.55 8.28 8.06 1x0cA1 THR 258 HA 0.05 0.29 0.81 -0.75 4.39 4.79 1x0cA1 THR 258 HB 0.02 -0.16 0.20 -0.04 4.32 4.34 1x0cA1 THR 258 HG23 0.02 0.10 -0.10 -0.04 1.22 1.20 1x0cA1 ALA 259 H 0.03 0.05 -0.26 -0.55 8.40 7.67 1x0cA1 ALA 259 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1x0cA1 ALA 259 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1x0cA1 SER 260 H -0.01 0.05 0.17 -0.55 8.46 8.13 1x0cA1 SER 260 HA -0.02 0.36 0.49 -0.75 4.49 4.57 1x0cA1 SER 260 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.95 1x0cA1 SER 260 HB3 -0.03 -0.00 0.05 -0.04 3.93 3.90 1x0cA1 GLU 261 H -0.02 0.09 -0.26 -0.55 8.60 7.86 1x0cA1 GLU 261 HA -0.06 0.23 0.83 -0.75 4.29 4.54 1x0cA1 GLU 261 HB2 -0.08 -0.01 -0.13 -0.04 2.09 1.83 1x0cA1 GLU 261 HB3 -0.07 -0.09 -0.00 -0.04 1.99 1.79 1x0cA1 GLU 261 HG2 -0.11 0.05 -0.34 -0.04 2.34 1.90 1x0cA1 GLU 261 HG3 -0.11 0.08 0.02 -0.04 2.34 2.29 1x0cA1 VAL 262 H -0.06 0.66 0.37 -0.55 8.24 8.66 1x0cA1 VAL 262 HA -0.13 0.21 0.89 -0.75 4.13 4.35 1x0cA1 VAL 262 HB -1.51 -0.02 0.01 -0.04 2.12 0.55 1x0cA1 VAL 262 HG13 -0.13 0.02 -0.10 -0.04 0.97 0.72 1x0cA1 VAL 262 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.83 1x0cA1 LYS 263 H 0.08 0.49 0.20 -0.55 8.42 8.63 1x0cA1 LYS 263 HA 0.04 0.31 1.18 -0.75 4.32 5.09 1x0cA1 LYS 263 HB2 -0.22 -0.04 -0.07 -0.04 1.87 1.50 1x0cA1 LYS 263 HB3 -0.27 0.03 0.14 -0.04 1.79 1.65 1x0cA1 LYS 263 HG2 -0.15 -0.08 -0.32 -0.04 1.46 0.87 1x0cA1 LYS 263 HG3 -0.15 0.10 -0.05 -0.04 1.46 1.32 1x0cA1 LYS 263 HD2 -0.43 0.05 -0.04 -0.04 1.69 1.23 1x0cA1 LYS 263 HD3 -0.41 -0.06 -0.04 -0.04 1.68 1.14 1x0cA1 LYS 263 HE2 -0.94 -0.02 -0.05 -0.04 2.99 1.94 1x0cA1 LYS 263 HE3 -3.00 -0.07 -0.11 -0.04 2.99 -0.23 1x0cA1 ALA 264 H 0.08 0.77 0.44 -0.55 8.40 9.14 1x0cA1 ALA 264 HA 0.61 0.32 1.04 -0.75 4.34 5.56 1x0cA1 ALA 264 HB3 0.43 -0.02 0.10 -0.04 1.41 1.87 1x0cA1 SER 265 H 0.59 0.49 0.43 -0.55 8.46 9.43 1x0cA1 SER 265 HA 0.18 0.35 1.04 -0.75 4.49 5.30 1x0cA1 SER 265 HB2 0.27 -0.08 0.28 -0.04 3.95 4.39 1x0cA1 SER 265 HB3 0.20 -0.04 -0.09 -0.04 3.93 3.96 1x0cA1 GLY 266 H 0.19 0.17 0.24 -0.55 8.43 8.48 1x0cA1 GLY 266 HA2 0.30 -0.05 0.40 -0.51 4.01 4.14 1x0cA1 GLY 266 HA3 -0.14 0.14 0.85 -0.51 4.01 4.35 1x0cA1 HIS 267 H 0.17 0.03 0.11 -0.55 8.41 8.17 1x0cA1 HIS 267 HA 0.12 0.44 0.68 -0.75 4.63 5.11 1x0cA1 HIS 267 HB2 0.05 -0.12 0.09 -0.04 3.26 3.24 1x0cA1 HIS 267 HB3 0.27 -0.01 0.18 -0.04 3.20 3.59 1x0cA1 HIS 267 HD2 0.18 0.04 0.05 -0.04 6.97 7.20 1x0cA1 HIS 267 HE1 0.16 -0.04 -0.11 -0.04 7.75 7.72 1x0cA1 GLY 268 H 0.02 0.41 -0.43 -0.55 8.43 7.89 1x0cA1 GLY 268 HA2 0.03 -0.08 0.56 -0.51 4.01 4.01 1x0cA1 GLY 268 HA3 0.05 0.04 0.17 -0.51 4.01 3.76 1x0cA1 VAL 269 H 0.01 0.53 0.33 -0.55 8.24 8.56 1x0cA1 VAL 269 HA -0.12 0.35 1.11 -0.75 4.13 4.71 1x0cA1 VAL 269 HB -0.39 -0.09 0.17 -0.04 2.12 1.76 1x0cA1 VAL 269 HG13 -0.21 -0.01 -0.26 -0.04 0.97 0.45 1x0cA1 VAL 269 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.84 1x0cA1 LEU 270 H -0.28 0.77 0.38 -0.55 8.37 8.68 1x0cA1 LEU 270 HA -0.32 0.23 0.96 -0.75 4.35 4.47 1x0cA1 LEU 270 HB2 -0.87 -0.02 -0.02 -0.04 1.64 0.68 1x0cA1 LEU 270 HB3 -0.44 -0.01 0.20 -0.04 1.64 1.35 1x0cA1 LEU 270 HG -0.35 0.09 -0.18 -0.04 1.64 1.16 1x0cA1 LEU 270 HD13 -0.13 -0.01 -0.23 -0.04 0.93 0.52 1x0cA1 LEU 270 HD23 -0.90 -0.04 -0.01 -0.04 0.89 -0.10 1x0cA1 SER 271 H -0.23 0.78 0.39 -0.55 8.46 8.85 1x0cA1 SER 271 HA -0.09 0.28 1.21 -0.75 4.49 5.13 1x0cA1 SER 271 HB2 -0.15 -0.01 -0.07 -0.04 3.95 3.68 1x0cA1 SER 271 HB3 -0.18 0.02 0.07 -0.04 3.93 3.80 1x0cA1 GLY 272 H 0.04 0.73 0.27 -0.55 8.43 8.92 1x0cA1 GLY 272 HA2 0.22 0.08 0.76 -0.51 4.01 4.56 1x0cA1 GLY 272 HA3 0.20 0.13 0.42 -0.51 4.01 4.26 1x0cA1 GLU 273 H 0.09 0.04 -0.35 -0.55 8.60 7.83 1x0cA1 GLU 273 HA 0.15 0.14 0.33 -0.75 4.29 4.15 1x0cA1 GLU 273 HB2 0.11 0.02 0.11 -0.04 2.09 2.29 1x0cA1 GLU 273 HB3 0.15 -0.04 0.08 -0.04 1.99 2.14 1x0cA1 GLU 273 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.30 1x0cA1 GLU 273 HG3 0.06 0.03 -0.22 -0.04 2.34 2.18 1x0cA1 GLN 274 H -0.13 0.07 -0.42 -0.55 8.47 7.45 1x0cA1 GLN 274 HA -0.04 0.14 0.61 -0.75 4.36 4.32 1x0cA1 GLN 274 HB2 -0.47 0.10 -0.21 -0.04 2.15 1.52 1x0cA1 GLN 274 HB3 -0.20 -0.14 -0.06 -0.04 2.02 1.58 1x0cA1 GLN 274 HG2 -0.06 0.07 -0.07 -0.04 2.40 2.29 1x0cA1 GLN 274 HG3 -0.06 0.01 -0.05 -0.04 2.39 2.24 1x0cA1 GLN 274 HE21 -0.23 -0.08 0.03 -0.04 6.97 6.66 1x0cA1 GLN 274 HE22 -0.13 0.09 -0.01 -0.04 7.69 7.61 1x0cA1 TYR 275 H 0.00 0.47 -0.19 -0.55 8.29 8.02 1x0cA1 TYR 275 HA 0.09 0.10 0.82 -0.75 4.56 4.82 1x0cA1 TYR 275 HB2 0.09 0.12 0.10 -0.04 3.06 3.33 1x0cA1 TYR 275 HB3 0.08 0.01 0.05 -0.04 2.98 3.08 1x0cA1 TYR 275 HD2 0.06 0.14 0.04 -0.04 7.15 7.35 1x0cA1 TYR 275 HE2 -0.12 0.01 -0.22 -0.04 6.85 6.48 1x0cA1 VAL 276 H 0.21 0.16 0.18 -0.55 8.24 8.25 1x0cA1 VAL 276 HA 0.22 0.08 0.50 -0.75 4.13 4.17 1x0cA1 VAL 276 HB 0.16 -0.06 0.11 -0.04 2.12 2.29 1x0cA1 VAL 276 HG13 0.14 0.00 0.06 -0.04 0.97 1.13 1x0cA1 VAL 276 HG23 0.08 0.04 -0.12 -0.04 0.95 0.91 1x0cA1 TRP 277 H 0.11 0.04 0.15 -0.55 7.97 7.72 1x0cA1 TRP 277 HA -0.38 0.19 0.49 -0.75 4.62 4.17 1x0cA1 TRP 277 HB2 -1.18 -0.01 0.17 -0.04 3.23 2.16 1x0cA1 TRP 277 HB3 -0.55 -0.08 0.13 -0.04 3.23 2.69 1x0cA1 TRP 277 HD1 -0.32 0.07 0.04 -0.04 7.22 6.97 1x0cA1 TRP 277 HE1 0.08 0.45 -0.06 -0.04 10.20 10.62 1x0cA1 TRP 277 HE3 -1.40 -0.05 -0.06 -0.04 7.59 6.04 1x0cA1 TRP 277 HZ2 0.15 -0.02 -0.14 -0.04 7.44 7.39 1x0cA1 TRP 277 HZ3 -0.25 -0.04 -0.04 -0.04 7.13 6.75 1x0cA1 TRP 277 HH2 0.17 -0.03 -0.04 -0.04 7.19 7.25 1x0cA1 TYR 278 H -0.65 0.78 0.29 -0.55 8.29 8.15 1x0cA1 TYR 278 HA -0.97 0.00 0.29 -0.75 4.56 3.13 1x0cA1 TYR 278 HB2 -1.98 0.00 -0.43 -0.04 3.06 0.62 1x0cA1 TYR 278 HB3 -0.81 -0.10 0.16 -0.04 2.98 2.19 1x0cA1 TYR 278 HD2 -1.55 0.06 -0.05 -0.04 7.15 5.58 1x0cA1 TYR 278 HE2 -0.45 -0.09 -0.07 -0.04 6.85 6.20 1x0cA1 ALA 279 H -0.15 0.37 -0.33 -0.55 8.40 7.74 1x0cA1 ALA 279 HA -0.07 0.08 -0.14 -0.75 4.34 3.46 1x0cA1 ALA 279 HB3 0.07 0.01 0.00 -0.04 1.41 1.46 1x0cA1 ASP 280 H -0.14 0.58 -0.08 -0.55 8.40 8.22 1x0cA1 ASP 280 HA -0.26 0.41 0.73 -0.75 4.63 4.75 1x0cA1 ASP 280 HB2 -0.22 0.02 -0.02 -0.04 2.71 2.45 1x0cA1 ASP 280 HB3 -0.18 0.00 0.09 -0.04 2.70 2.57 1x0cA1 PRO 281 HA -1.49 0.06 0.29 -0.51 4.44 2.79 1x0cA1 PRO 281 HB2 -0.29 0.03 -0.09 -0.04 2.28 1.89 1x0cA1 PRO 281 HB3 -0.44 0.02 -0.03 -0.04 2.02 1.52 1x0cA1 PRO 281 HG2 -0.40 0.07 -0.06 -0.04 2.03 1.60 1x0cA1 PRO 281 HG3 -0.52 0.04 -0.09 -0.04 2.03 1.42 1x0cA1 PRO 281 HD2 -0.29 0.16 0.14 -0.04 3.68 3.65 1x0cA1 PRO 281 HD3 -0.33 0.42 0.24 -0.04 3.65 3.94 1x0cA1 ASP 282 H -0.24 0.16 -0.39 -0.55 8.40 7.38 1x0cA1 ASP 282 HA -0.12 0.17 0.65 -0.75 4.63 4.58 1x0cA1 ASP 282 HB2 -0.12 0.00 -0.03 -0.04 2.71 2.52 1x0cA1 ASP 282 HB3 -0.08 0.00 0.09 -0.04 2.70 2.67 1x0cA1 GLU 283 H -0.20 0.41 -0.42 -0.55 8.60 7.85 1x0cA1 GLU 283 HA -0.06 0.21 0.81 -0.75 4.29 4.50 1x0cA1 GLU 283 HB2 -0.11 0.04 0.08 -0.04 2.09 2.06 1x0cA1 GLU 283 HB3 -0.07 0.00 0.14 -0.04 1.99 2.03 1x0cA1 GLU 283 HG2 -0.11 -0.09 -0.33 -0.04 2.34 1.77 1x0cA1 GLU 283 HG3 -0.09 -0.03 -0.06 -0.04 2.34 2.12 1x0cA1 GLY 284 H -0.03 0.23 -0.16 -0.55 8.43 7.93 1x0cA1 GLY 284 HA2 0.20 0.06 0.29 -0.51 4.01 4.05 1x0cA1 GLY 284 HA3 0.09 0.04 0.36 -0.51 4.01 3.98 1x0cA1 TYR 285 H -0.17 0.27 -0.38 -0.55 8.29 7.46 1x0cA1 TYR 285 HA -0.03 -0.07 -0.14 -0.75 4.56 3.58 1x0cA1 TYR 285 HB2 0.14 0.22 0.05 -0.04 3.06 3.42 1x0cA1 TYR 285 HB3 0.15 0.05 0.20 -0.04 2.98 3.33 1x0cA1 TYR 285 HD2 0.03 -0.02 -0.37 -0.04 7.15 6.75 1x0cA1 TYR 285 HE2 -0.02 0.03 -0.26 -0.04 6.85 6.56 1x0cA1 GLN 286 H 0.01 0.33 -0.32 -0.55 8.47 7.95 1x0cA1 GLN 286 HA 0.05 0.08 0.57 -0.75 4.36 4.31 1x0cA1 GLN 286 HB2 -0.03 0.05 0.01 -0.04 2.15 2.14 1x0cA1 GLN 286 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 1x0cA1 GLN 286 HG2 0.04 0.11 -0.05 -0.04 2.40 2.47 1x0cA1 GLN 286 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 1x0cA1 GLN 286 HE21 0.07 -0.07 -0.04 -0.04 6.97 6.88 1x0cA1 GLN 286 HE22 0.10 0.31 -0.10 -0.04 7.69 7.96 1x0cA1 LYS 287 H -0.01 0.05 0.08 -0.55 8.42 7.98 1x0cA1 LYS 287 HA -0.17 0.19 0.14 -0.75 4.32 3.72 1x0cA1 LYS 287 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.88 1x0cA1 LYS 287 HB3 -0.06 -0.10 0.07 -0.04 1.79 1.67 1x0cA1 LYS 287 HG2 -0.31 0.19 -0.23 -0.04 1.46 1.07 1x0cA1 LYS 287 HG3 -0.32 0.10 -0.02 -0.04 1.46 1.18 1x0cA1 LYS 287 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1x0cA1 LYS 287 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 1x0cA1 LYS 287 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.79 1x0cA1 LYS 287 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.86 1x0cA1 ALA 288 H -0.40 0.50 0.17 -0.55 8.40 8.12 1x0cA1 ALA 288 HA -0.27 0.01 0.36 -0.75 4.34 3.69 1x0cA1 ALA 288 HB3 -0.67 -0.01 -0.02 -0.04 1.41 0.68 1x0cA1 SER 289 H -0.22 0.12 0.14 -0.55 8.46 7.96 1x0cA1 SER 289 HA -0.17 0.14 0.67 -0.75 4.49 4.37 1x0cA1 SER 289 HB2 -0.11 -0.01 0.08 -0.04 3.95 3.86 1x0cA1 SER 289 HB3 -0.09 -0.01 0.03 -0.04 3.93 3.82 1x0cA1 GLY 290 H -0.12 0.16 0.12 -0.55 8.43 8.04 1x0cA1 GLY 290 HA2 -0.07 0.04 0.28 -0.51 4.01 3.74 1x0cA1 GLY 290 HA3 -0.08 0.06 0.29 -0.51 4.01 3.77 1x0cA1 ALA 291 H -0.32 0.13 -0.32 -0.55 8.40 7.35 1x0cA1 ALA 291 HA -0.55 -0.01 0.20 -0.75 4.34 3.22 1x0cA1 ALA 291 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 1x0cA1 ASN 292 H -0.29 0.14 -0.34 -0.55 8.53 7.49 1x0cA1 ASN 292 HA -0.04 0.22 0.42 -0.75 4.76 4.61 1x0cA1 ASN 292 HB2 -0.08 -0.00 0.12 -0.04 2.88 2.88 1x0cA1 ASN 292 HB3 -0.11 0.16 0.04 -0.04 2.79 2.83 1x0cA1 ASN 292 HD21 -0.19 -0.08 0.01 -0.04 7.03 6.73 1x0cA1 ASN 292 HD22 -0.14 0.07 0.03 -0.04 7.74 7.66 1x0cA1 ASN 293 H 0.17 0.03 -0.63 -0.55 8.53 7.55 1x0cA1 ASN 293 HA 0.17 -0.01 0.23 -0.75 4.76 4.39 1x0cA1 ASN 293 HB2 0.05 0.03 -0.20 -0.04 2.88 2.72 1x0cA1 ASN 293 HB3 0.02 0.21 0.07 -0.04 2.79 3.05 1x0cA1 ASN 293 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1x0cA1 ASN 293 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1x0cA1 ASN 294 H -0.05 -0.04 -0.52 -0.55 8.53 7.36 1x0cA1 ASN 294 HA -0.09 0.30 0.78 -0.75 4.76 5.00 1x0cA1 ASN 294 HB2 -0.10 0.08 -0.10 -0.04 2.88 2.72 1x0cA1 ASN 294 HB3 -0.15 -0.09 -0.02 -0.04 2.79 2.48 1x0cA1 ASN 294 HD21 -0.15 -0.02 -0.02 -0.04 7.03 6.80 1x0cA1 ASN 294 HD22 -0.17 -0.13 -0.01 -0.04 7.74 7.39 1x0cA1 GLY 295 H -0.78 -0.03 -0.48 -0.55 8.43 6.59 1x0cA1 GLY 295 HA2 -0.43 0.25 0.06 -0.51 4.01 3.37 1x0cA1 GLY 295 HA3 -1.39 -0.07 0.10 -0.51 4.01 2.14 1x0cA1 LEU 296 H -0.28 0.39 0.06 -0.55 8.37 8.00 1x0cA1 LEU 296 HA -0.26 -0.01 0.36 -0.75 4.35 3.68 1x0cA1 LEU 296 HB2 -0.37 0.01 -0.01 -0.04 1.64 1.23 1x0cA1 LEU 296 HB3 -0.35 -0.06 0.04 -0.04 1.64 1.22 1x0cA1 LEU 296 HG -0.43 0.16 -0.39 -0.04 1.64 0.94 1x0cA1 LEU 296 HD13 -0.66 -0.04 -0.13 -0.04 0.93 0.06 1x0cA1 LEU 296 HD23 -0.98 -0.04 -0.15 -0.04 0.89 -0.31 1x0cA1 ARG 297 H -0.16 0.08 0.06 -0.55 8.46 7.89 1x0cA1 ARG 297 HA -0.03 0.35 0.45 -0.75 4.34 4.35 1x0cA1 ARG 297 HB2 -0.06 -0.06 -0.04 -0.04 1.90 1.71 1x0cA1 ARG 297 HB3 0.02 0.05 -0.20 -0.04 1.80 1.63 1x0cA1 ARG 297 HG2 0.07 -0.07 -0.14 -0.04 1.67 1.49 1x0cA1 ARG 297 HG3 0.04 0.05 -0.40 -0.04 1.67 1.32 1x0cA1 ARG 297 HD2 0.10 0.04 -0.32 -0.04 3.22 2.99 1x0cA1 ARG 297 HD3 0.01 0.01 -0.08 -0.04 3.22 3.11 1x0cA1 MET 298 H -0.08 0.37 0.17 -0.55 8.47 8.39 1x0cA1 MET 298 HA -0.32 -0.00 0.60 -0.75 4.52 4.04 1x0cA1 MET 298 HB2 -0.29 0.17 0.21 -0.04 2.15 2.20 1x0cA1 MET 298 HB3 -0.71 -0.06 0.09 -0.04 2.03 1.31 1x0cA1 MET 298 HG2 -0.09 0.03 0.04 -0.04 2.63 2.57 1x0cA1 MET 298 HG3 -0.12 -0.03 0.01 -0.04 2.56 2.39 1x0cA1 MET 298 HE3 -0.21 0.03 -0.09 -0.04 2.10 1.79 1x0cA1 TRP 299 H 0.08 0.39 0.12 -0.55 7.97 8.01 1x0cA1 TRP 299 HA 0.04 0.18 0.86 -0.75 4.62 4.95 1x0cA1 TRP 299 HB2 0.27 -0.08 0.11 -0.04 3.23 3.49 1x0cA1 TRP 299 HB3 0.27 -0.02 -0.05 -0.04 3.23 3.39 1x0cA1 TRP 299 HD1 0.19 -0.00 -0.13 -0.04 7.22 7.23 1x0cA1 TRP 299 HE1 0.31 -0.00 -0.10 -0.04 10.20 10.37 1x0cA1 TRP 299 HE3 0.28 -0.00 0.03 -0.04 7.59 7.86 1x0cA1 TRP 299 HZ2 0.15 0.00 -0.14 -0.04 7.44 7.41 1x0cA1 TRP 299 HZ3 0.36 -0.04 -0.03 -0.04 7.13 7.39 1x0cA1 TRP 299 HH2 -0.02 -0.00 -0.09 -0.04 7.19 7.03 1x0cA1 ARG 300 H -0.05 0.44 0.20 -0.55 8.46 8.50 1x0cA1 ARG 300 HA -0.36 0.26 0.87 -0.75 4.34 4.36 1x0cA1 ARG 300 HB2 -0.12 -0.00 -0.13 -0.04 1.90 1.61 1x0cA1 ARG 300 HB3 -0.17 0.03 0.04 -0.04 1.80 1.66 1x0cA1 ARG 300 HG2 -0.16 -0.08 -0.11 -0.04 1.67 1.27 1x0cA1 ARG 300 HG3 -0.35 0.05 -0.14 -0.04 1.67 1.19 1x0cA1 ARG 300 HD2 -0.12 0.37 0.14 -0.04 3.22 3.57 1x0cA1 ARG 300 HD3 -0.10 -0.06 -0.02 -0.04 3.22 3.00 1x0cA1 GLY 301 H -1.38 0.27 0.34 -0.55 8.43 7.12 1x0cA1 GLY 301 HA2 -0.60 0.31 0.77 -0.51 4.01 3.99 1x0cA1 GLY 301 HA3 -1.95 0.03 0.29 -0.51 4.01 1.87 1x0cA1 THR 302 H -0.24 0.39 0.07 -0.55 8.28 7.95 1x0cA1 THR 302 HA -0.14 0.15 0.96 -0.75 4.39 4.61 1x0cA1 THR 302 HB -0.08 0.05 0.06 -0.04 4.32 4.31 1x0cA1 THR 302 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.01 1x0cA1 LEU 303 H 0.06 0.47 0.22 -0.55 8.37 8.58 1x0cA1 LEU 303 HA 0.09 0.12 0.49 -0.75 4.35 4.29 1x0cA1 LEU 303 HB2 0.04 -0.10 0.14 -0.04 1.64 1.68 1x0cA1 LEU 303 HB3 0.03 0.11 0.06 -0.04 1.64 1.80 1x0cA1 LEU 303 HG 0.25 -0.02 -0.07 -0.04 1.64 1.75 1x0cA1 LEU 303 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1x0cA1 LEU 303 HD23 0.07 0.04 -0.12 -0.04 0.89 0.84 1x0cA1 GLY 304 H 0.03 0.20 0.12 -0.55 8.43 8.24 1x0cA1 GLY 304 HA2 0.01 0.17 0.81 -0.51 4.01 4.49 1x0cA1 GLY 304 HA3 0.01 -0.01 0.44 -0.51 4.01 3.95 1x0cA1 ASN 305 H 0.01 0.14 0.15 -0.55 8.53 8.28 1x0cA1 ASN 305 HA 0.00 0.20 0.81 -0.75 4.76 5.02 1x0cA1 ASN 305 HB2 0.00 0.00 0.18 -0.04 2.88 3.02 1x0cA1 ASN 305 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 1x0cA1 ASN 305 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 1x0cA1 ASN 305 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1x0cA1 SER 306 H 0.00 0.11 -0.21 -0.55 8.46 7.82 1x0cA1 SER 306 HA -0.01 0.15 0.92 -0.75 4.49 4.80 1x0cA1 SER 306 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1x0cA1 SER 306 HB3 -0.00 -0.04 -0.07 -0.04 3.93 3.78 1x0cA1 SER 307 H -0.02 0.03 0.14 -0.55 8.46 8.06 1x0cA1 SER 307 HA -0.04 0.21 0.50 -0.75 4.49 4.41 1x0cA1 SER 307 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 1x0cA1 SER 307 HB3 -0.04 0.11 0.04 -0.04 3.93 4.00 1x0cA1 GLN 308 H -0.07 0.67 0.40 -0.55 8.47 8.93 1x0cA1 GLN 308 HA -0.03 0.24 0.83 -0.75 4.36 4.65 1x0cA1 GLN 308 HB2 0.02 0.10 -0.22 -0.04 2.15 2.01 1x0cA1 GLN 308 HB3 -0.01 -0.15 -0.03 -0.04 2.02 1.80 1x0cA1 GLN 308 HG2 0.01 -0.10 -0.43 -0.04 2.40 1.84 1x0cA1 GLN 308 HG3 0.01 0.11 -0.24 -0.04 2.39 2.23 1x0cA1 GLN 308 HE21 0.08 0.40 -0.09 -0.04 6.97 7.32 1x0cA1 GLN 308 HE22 0.04 0.37 -0.36 -0.04 7.69 7.70 1x0cA1 THR 309 H -0.06 0.59 0.27 -0.55 8.28 8.54 1x0cA1 THR 309 HA -0.12 0.22 1.06 -0.75 4.39 4.80 1x0cA1 THR 309 HB -0.09 -0.02 0.18 -0.04 4.32 4.35 1x0cA1 THR 309 HG23 -0.12 -0.02 -0.26 -0.04 1.22 0.78 1x0cA1 PHE 310 H -0.12 0.73 0.39 -0.55 8.34 8.78 1x0cA1 PHE 310 HA -0.22 0.31 1.00 -0.75 4.62 4.94 1x0cA1 PHE 310 HB2 -0.67 -0.03 -0.02 -0.04 3.15 2.39 1x0cA1 PHE 310 HB3 -0.53 -0.03 0.17 -0.04 3.06 2.62 1x0cA1 PHE 310 HD2 -0.31 0.09 -0.07 -0.04 7.28 6.95 1x0cA1 PHE 310 HE2 -0.10 -0.02 -0.14 -0.04 7.38 7.08 1x0cA1 PHE 310 HZ -0.98 -0.00 -0.10 -0.04 7.32 6.19 1x0cA1 VAL 311 H -0.14 0.63 0.38 -0.55 8.24 8.56 1x0cA1 VAL 311 HA -0.39 0.21 0.98 -0.75 4.13 4.18 1x0cA1 VAL 311 HB -0.22 -0.04 0.20 -0.04 2.12 2.02 1x0cA1 VAL 311 HG13 -0.22 0.01 -0.09 -0.04 0.97 0.63 1x0cA1 VAL 311 HG23 -0.18 0.00 -0.08 -0.04 0.95 0.65 1x0cA1 LEU 312 H -0.57 0.66 0.36 -0.55 8.37 8.28 1x0cA1 LEU 312 HA -0.54 0.29 1.04 -0.75 4.35 4.38 1x0cA1 LEU 312 HB2 -1.65 -0.02 -0.08 -0.04 1.64 -0.16 1x0cA1 LEU 312 HB3 -0.87 -0.06 0.16 -0.04 1.64 0.83 1x0cA1 LEU 312 HG -0.74 -0.01 -0.18 -0.04 1.64 0.66 1x0cA1 LEU 312 HD13 -0.84 0.03 -0.01 -0.04 0.93 0.07 1x0cA1 LEU 312 HD23 -1.39 -0.02 -0.08 -0.04 0.89 -0.63 1x0cA1 ASN 313 H -0.13 0.64 0.46 -0.55 8.53 8.95 1x0cA1 ASN 313 HA -0.11 0.36 1.13 -0.75 4.76 5.38 1x0cA1 ASN 313 HB2 -0.11 -0.01 -0.21 -0.04 2.88 2.51 1x0cA1 ASN 313 HB3 -0.01 -0.07 0.15 -0.04 2.79 2.82 1x0cA1 ASN 313 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 1x0cA1 ASN 313 HD22 -0.07 -0.00 -0.06 -0.04 7.74 7.57 1x0cA1 GLY 314 H -0.06 0.58 0.21 -0.55 8.43 8.62 1x0cA1 GLY 314 HA2 -0.29 0.18 0.56 -0.51 4.01 3.96 1x0cA1 GLY 314 HA3 -0.60 -0.13 0.35 -0.51 4.01 3.12 1x0cA1 VAL 315 H 0.02 0.02 -0.42 -0.55 8.24 7.32 1x0cA1 VAL 315 HA 0.01 0.21 0.40 -0.75 4.13 3.99 1x0cA1 VAL 315 HB 0.34 -0.12 -0.08 -0.04 2.12 2.22 1x0cA1 VAL 315 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 1x0cA1 VAL 315 HG23 0.20 0.02 -0.15 -0.04 0.95 0.98 1x0cA1 THR 316 H -0.02 0.55 0.28 -0.55 8.28 8.54 1x0cA1 THR 316 HA -0.25 0.14 1.00 -0.75 4.39 4.52 1x0cA1 THR 316 HB 0.09 -0.02 0.09 -0.04 4.32 4.44 1x0cA1 THR 316 HG23 -0.33 -0.05 -0.29 -0.04 1.22 0.51 1x0cA1 VAL 317 H -0.27 0.86 0.39 -0.55 8.24 8.67 1x0cA1 VAL 317 HA -0.14 0.31 1.05 -0.75 4.13 4.60 1x0cA1 VAL 317 HB 0.08 0.04 0.24 -0.04 2.12 2.44 1x0cA1 VAL 317 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1x0cA1 VAL 317 HG23 0.21 -0.00 -0.03 -0.04 0.95 1.08 1x0cA1 SER 318 H -0.13 0.60 0.39 -0.55 8.46 8.77 1x0cA1 SER 318 HA -0.19 0.33 0.99 -0.75 4.49 4.86 1x0cA1 SER 318 HB2 -0.32 -0.00 -0.21 -0.04 3.95 3.38 1x0cA1 SER 318 HB3 0.04 -0.06 -0.02 -0.04 3.93 3.86 1x0cA1 ALA 319 H -0.03 0.38 0.15 -0.55 8.40 8.35 1x0cA1 ALA 319 HA 0.06 0.23 0.35 -0.75 4.34 4.23 1x0cA1 ALA 319 HB3 0.13 -0.04 -0.05 -0.04 1.41 1.41 1x0cA1 PRO 320 HA 0.07 0.12 0.48 -0.51 4.44 4.60 1x0cA1 PRO 320 HB2 0.06 0.22 -0.08 -0.04 2.28 2.44 1x0cA1 PRO 320 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 1x0cA1 PRO 320 HG2 0.09 -0.01 0.03 -0.04 2.03 2.09 1x0cA1 PRO 320 HG3 0.03 0.09 -0.01 -0.04 2.03 2.09 1x0cA1 PRO 320 HD2 0.02 -0.02 -0.02 -0.04 3.68 3.62 1x0cA1 PRO 320 HD3 0.00 0.11 -0.23 -0.04 3.65 3.49 1x0cA1 PRO 321 HA 0.41 0.07 0.53 -0.51 4.44 4.93 1x0cA1 PRO 321 HB2 0.03 -0.16 0.03 -0.04 2.28 2.14 1x0cA1 PRO 321 HB3 0.25 0.17 -0.06 -0.04 2.02 2.34 1x0cA1 PRO 321 HG2 -0.04 0.25 0.01 -0.04 2.03 2.20 1x0cA1 PRO 321 HG3 -0.08 -0.03 0.01 -0.04 2.03 1.89 1x0cA1 PRO 321 HD2 0.03 0.07 0.17 -0.04 3.68 3.91 1x0cA1 PRO 321 HD3 0.20 0.21 0.23 -0.04 3.65 4.25 1x0cA1 PHE 322 H 0.11 0.22 -0.32 -0.55 8.34 7.79 1x0cA1 PHE 322 HA -0.14 0.13 0.36 -0.75 4.62 4.22 1x0cA1 PHE 322 HB2 -0.39 -0.12 -0.43 -0.04 3.15 2.17 1x0cA1 PHE 322 HB3 -0.25 0.25 -0.33 -0.04 3.06 2.69 1x0cA1 PHE 322 HD2 -0.56 0.20 -0.05 -0.04 7.28 6.84 1x0cA1 PHE 322 HE2 -0.66 0.08 -0.05 -0.04 7.38 6.71 1x0cA1 PHE 322 HZ -0.45 -0.02 -0.01 -0.04 7.32 6.80 1x0cA1 ASN 323 H -1.10 0.02 0.03 -0.55 8.53 6.94 1x0cA1 ASN 323 HA -0.28 -0.08 0.47 -0.75 4.76 4.12 1x0cA1 ASN 323 HB2 -0.18 0.01 -0.05 -0.04 2.88 2.62 1x0cA1 ASN 323 HB3 -0.15 0.03 -0.04 -0.04 2.79 2.59 1x0cA1 ASN 323 HD21 -0.35 -0.04 -0.00 -0.04 7.03 6.61 1x0cA1 ASN 323 HD22 -0.17 0.04 -0.03 -0.04 7.74 7.54 1x0cA1 SER 324 H -0.03 0.45 0.10 -0.55 8.46 8.43 1x0cA1 SER 324 HA 0.04 0.00 0.40 -0.75 4.49 4.18 1x0cA1 SER 324 HB2 0.25 -0.12 0.04 -0.04 3.95 4.09 1x0cA1 SER 324 HB3 0.09 0.15 0.09 -0.04 3.93 4.22 1x0cA1 MET 325 H 0.09 0.21 -0.22 -0.55 8.47 8.00 1x0cA1 MET 325 HA 0.24 0.22 0.72 -0.75 4.52 4.94 1x0cA1 MET 325 HB2 0.57 0.10 -0.27 -0.04 2.15 2.51 1x0cA1 MET 325 HB3 0.27 -0.14 -0.11 -0.04 2.03 2.01 1x0cA1 MET 325 HG2 0.63 0.22 -0.05 -0.04 2.63 3.38 1x0cA1 MET 325 HG3 0.55 -0.03 -0.12 -0.04 2.56 2.93 1x0cA1 MET 325 HE3 0.00 0.02 -0.11 -0.04 2.10 1.98 1x0cA1 ASP 326 H 0.29 0.60 0.26 -0.55 8.40 9.00 1x0cA1 ASP 326 HA 0.36 0.01 0.51 -0.75 4.63 4.76 1x0cA1 ASP 326 HB2 0.11 -0.02 -0.09 -0.04 2.71 2.67 1x0cA1 ASP 326 HB3 0.17 0.08 -0.06 -0.04 2.70 2.85 1x0cA1 TRP 327 H 0.65 0.13 0.13 -0.55 7.97 8.33 1x0cA1 TRP 327 HA 0.03 0.03 0.92 -0.75 4.62 4.84 1x0cA1 TRP 327 HB2 -0.06 -0.05 0.03 -0.04 3.23 3.11 1x0cA1 TRP 327 HB3 -0.15 0.06 -0.16 -0.04 3.23 2.94 1x0cA1 TRP 327 HD1 -0.13 0.01 -0.22 -0.04 7.22 6.85 1x0cA1 TRP 327 HE1 -0.11 0.09 -0.19 -0.04 10.20 9.94 1x0cA1 TRP 327 HE3 0.10 -0.12 -0.50 -0.04 7.59 7.02 1x0cA1 TRP 327 HZ2 -0.44 0.05 -0.16 -0.04 7.44 6.85 1x0cA1 TRP 327 HZ3 -0.23 0.02 -0.37 -0.04 7.13 6.51 1x0cA1 TRP 327 HH2 -1.60 0.03 -0.23 -0.04 7.19 5.34 1x0cA1 SER 328 H -0.15 0.85 0.45 -0.55 8.46 9.05 1x0cA1 SER 328 HA 0.04 0.14 0.81 -0.75 4.49 4.72 1x0cA1 SER 328 HB2 -0.09 0.02 0.21 -0.04 3.95 4.05 1x0cA1 SER 328 HB3 -0.03 -0.06 0.05 -0.04 3.93 3.85 1x0cA1 GLY 329 H 0.03 0.22 0.11 -0.55 8.43 8.25 1x0cA1 GLY 329 HA2 0.02 0.04 0.32 -0.51 4.01 3.87 1x0cA1 GLY 329 HA3 0.03 0.15 0.54 -0.51 4.01 4.21 1x0cA1 ASN 330 H 0.02 0.17 0.12 -0.55 8.53 8.28 1x0cA1 ASN 330 HA 0.03 0.15 0.59 -0.75 4.76 4.77 1x0cA1 ASN 330 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 1x0cA1 ASN 330 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1x0cA1 ASN 330 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1x0cA1 ASN 330 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 1x0cA1 SER 331 H 0.01 0.12 -0.07 -0.55 8.46 7.97 1x0cA1 SER 331 HA 0.03 0.21 0.94 -0.75 4.49 4.91 1x0cA1 SER 331 HB2 0.00 0.05 0.14 -0.04 3.95 4.11 1x0cA1 SER 331 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 1x0cA1 LEU 332 H 0.03 0.28 -0.00 -0.55 8.37 8.14 1x0cA1 LEU 332 HA -0.18 0.15 0.52 -0.75 4.35 4.08 1x0cA1 LEU 332 HB2 0.07 0.03 0.03 -0.04 1.64 1.72 1x0cA1 LEU 332 HB3 -0.44 0.02 0.11 -0.04 1.64 1.28 1x0cA1 LEU 332 HG 0.05 0.04 -0.20 -0.04 1.64 1.48 1x0cA1 LEU 332 HD13 0.25 0.02 -0.03 -0.04 0.93 1.13 1x0cA1 LEU 332 HD23 -0.11 0.01 -0.32 -0.04 0.89 0.43 1x0cA1 ASP 333 H -0.01 0.02 -0.42 -0.55 8.40 7.43 1x0cA1 ASP 333 HA -0.03 0.18 0.56 -0.75 4.63 4.59 1x0cA1 ASP 333 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1x0cA1 ASP 333 HB3 0.05 -0.02 0.08 -0.04 2.70 2.78 1x0cA1 LEU 334 H -0.08 0.14 -0.42 -0.55 8.37 7.46 1x0cA1 LEU 334 HA -0.06 0.17 0.67 -0.75 4.35 4.38 1x0cA1 LEU 334 HB2 -0.05 0.10 -0.07 -0.04 1.64 1.58 1x0cA1 LEU 334 HB3 -0.04 -0.02 -0.13 -0.04 1.64 1.41 1x0cA1 LEU 334 HG -0.02 -0.00 -0.12 -0.04 1.64 1.45 1x0cA1 LEU 334 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1x0cA1 LEU 334 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.50 1x0cA1 ILE 335 H -0.23 0.24 -0.32 -0.55 8.25 7.39 1x0cA1 ILE 335 HA -0.20 0.39 1.06 -0.75 4.18 4.68 1x0cA1 ILE 335 HB -0.34 -0.05 -0.05 -0.04 1.89 1.40 1x0cA1 ILE 335 HG12 -1.11 -0.11 -0.13 -0.04 1.49 0.09 1x0cA1 ILE 335 HG13 -0.42 0.03 -0.28 -0.04 1.21 0.51 1x0cA1 ILE 335 HG23 -0.91 -0.05 0.01 -0.04 0.93 -0.05 1x0cA1 ILE 335 HD13 -0.51 0.10 -0.11 -0.04 0.88 0.32 1x0cA1 THR 336 H -0.18 0.53 0.41 -0.55 8.28 8.49 1x0cA1 THR 336 HA -0.06 0.14 0.54 -0.75 4.39 4.26 1x0cA1 THR 336 HB -0.07 0.10 -0.17 -0.04 4.32 4.14 1x0cA1 THR 336 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.91 1x0cA1 CYS 337 H -0.09 0.23 0.13 -0.55 8.50 8.23 1x0cA1 CYS 337 HA -0.18 0.28 1.19 -0.75 4.58 5.10 1x0cA1 CYS 337 HB2 -0.15 -0.05 0.05 -0.04 2.97 2.78 1x0cA1 CYS 337 HB3 -0.25 0.06 0.05 -0.04 2.97 2.79 1x0cA1 ARG 338 H -0.31 0.72 0.32 -0.55 8.46 8.64 1x0cA1 ARG 338 HA -0.15 0.24 0.98 -0.75 4.34 4.66 1x0cA1 ARG 338 HB2 -0.21 -0.06 0.22 -0.04 1.90 1.81 1x0cA1 ARG 338 HB3 -0.15 -0.00 0.11 -0.04 1.80 1.71 1x0cA1 ARG 338 HG2 -0.14 -0.05 -0.40 -0.04 1.67 1.03 1x0cA1 ARG 338 HG3 -0.12 -0.04 -0.07 -0.04 1.67 1.39 1x0cA1 ARG 338 HD2 -0.09 -0.04 0.06 -0.04 3.22 3.10 1x0cA1 ARG 338 HD3 -0.10 0.13 0.20 -0.04 3.22 3.40 1x0cA1 VAL 339 H -0.19 0.55 0.36 -0.55 8.24 8.41 1x0cA1 VAL 339 HA -0.34 0.38 1.19 -0.75 4.13 4.61 1x0cA1 VAL 339 HB -0.19 -0.10 0.19 -0.04 2.12 1.97 1x0cA1 VAL 339 HG13 -0.32 0.01 -0.09 -0.04 0.97 0.53 1x0cA1 VAL 339 HG23 -0.37 -0.01 -0.09 -0.04 0.95 0.43 1x0cA1 ASP 340 H -0.17 0.62 0.46 -0.55 8.40 8.76 1x0cA1 ASP 340 HA -0.08 0.37 0.99 -0.75 4.63 5.16 1x0cA1 ASP 340 HB2 -0.07 -0.05 0.08 -0.04 2.71 2.62 1x0cA1 ASP 340 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 1x0cA1 ASP 341 H -0.04 0.40 0.41 -0.55 8.40 8.63 1x0cA1 ASP 341 HA -0.02 0.23 0.53 -0.75 4.63 4.61 1x0cA1 ASP 341 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 1x0cA1 ASP 341 HB3 0.03 -0.06 -0.06 -0.04 2.70 2.57 1x0cA1 TYR 342 H -0.02 0.24 0.06 -0.55 8.29 8.01 1x0cA1 TYR 342 HA -0.15 0.37 0.82 -0.75 4.56 4.85 1x0cA1 TYR 342 HB2 -0.18 0.03 -0.20 -0.04 3.06 2.67 1x0cA1 TYR 342 HB3 -0.20 -0.10 -0.08 -0.04 2.98 2.56 1x0cA1 TYR 342 HD2 -0.14 -0.01 -0.15 -0.04 7.15 6.81 1x0cA1 TYR 342 HE2 0.34 -0.06 -0.15 -0.04 6.85 6.94 1x0cA1 LYS 343 H -0.73 0.63 0.35 -0.55 8.42 8.11 1x0cA1 LYS 343 HA -0.46 0.24 1.15 -0.75 4.32 4.49 1x0cA1 LYS 343 HB2 -0.57 -0.05 0.02 -0.04 1.87 1.23 1x0cA1 LYS 343 HB3 -0.58 -0.05 0.00 -0.04 1.79 1.13 1x0cA1 LYS 343 HG2 -2.20 -0.06 -0.14 -0.04 1.46 -0.97 1x0cA1 LYS 343 HG3 -0.61 0.06 -0.44 -0.04 1.46 0.43 1x0cA1 LYS 343 HD2 -0.35 0.10 -0.16 -0.04 1.69 1.24 1x0cA1 LYS 343 HD3 -0.42 -0.03 -0.12 -0.04 1.68 1.07 1x0cA1 LYS 343 HE2 -0.33 -0.10 -0.18 -0.04 2.99 2.34 1x0cA1 LYS 343 HE3 -0.21 -0.06 -0.48 -0.04 2.99 2.20 1x0cA1 GLN 344 H -0.08 0.59 0.33 -0.55 8.47 8.77 1x0cA1 GLN 344 HA -0.17 0.31 1.04 -0.75 4.36 4.79 1x0cA1 GLN 344 HB2 0.13 0.00 0.07 -0.04 2.15 2.30 1x0cA1 GLN 344 HB3 0.20 -0.11 0.29 -0.04 2.02 2.36 1x0cA1 GLN 344 HG2 0.03 0.02 -0.11 -0.04 2.40 2.30 1x0cA1 GLN 344 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 1x0cA1 GLN 344 HE21 -0.04 0.28 -0.04 -0.04 6.97 7.12 1x0cA1 GLN 344 HE22 -0.04 0.38 0.19 -0.04 7.69 8.18 1x0cA1 VAL 345 H -0.23 0.80 0.38 -0.55 8.24 8.64 1x0cA1 VAL 345 HA 0.00 0.15 0.94 -0.75 4.13 4.46 1x0cA1 VAL 345 HB -0.46 -0.08 -0.00 -0.04 2.12 1.53 1x0cA1 VAL 345 HG13 -0.27 0.01 -0.30 -0.04 0.97 0.37 1x0cA1 VAL 345 HG23 -1.44 0.03 -0.21 -0.04 0.95 -0.70 1x0cA1 GLY 346 H -0.35 0.18 0.08 -0.55 8.43 7.79 1x0cA1 GLY 346 HA2 -0.55 0.06 0.23 -0.51 4.01 3.24 1x0cA1 GLY 346 HA3 -0.05 0.02 0.37 -0.51 4.01 3.84 1x0cA1 ALA 347 H 0.20 0.11 -0.40 -0.55 8.40 7.76 1x0cA1 ALA 347 HA -0.06 0.17 0.60 -0.75 4.34 4.29 1x0cA1 ALA 347 HB3 -0.16 0.04 -0.02 -0.04 1.41 1.23 1x0cA1 PHE 348 H -0.11 0.33 -0.28 -0.55 8.34 7.73 1x0cA1 PHE 348 HA -0.05 0.10 0.37 -0.75 4.62 4.29 1x0cA1 PHE 348 HB2 -0.22 -0.05 0.01 -0.04 3.15 2.85 1x0cA1 PHE 348 HB3 -0.08 -0.06 0.07 -0.04 3.06 2.95 1x0cA1 PHE 348 HD2 -0.01 0.04 -0.20 -0.04 7.28 7.07 1x0cA1 PHE 348 HE2 -0.04 -0.02 -0.37 -0.04 7.38 6.90 1x0cA1 PHE 348 HZ -0.12 -0.08 -0.29 -0.04 7.32 6.79 1x0cA1 TYR 349 H 0.06 0.09 -0.25 -0.55 8.29 7.64 1x0cA1 TYR 349 HA -0.05 0.11 0.51 -0.75 4.56 4.38 1x0cA1 TYR 349 HB2 0.25 0.11 -0.06 -0.04 3.06 3.31 1x0cA1 TYR 349 HB3 0.15 0.12 -0.01 -0.04 2.98 3.20 1x0cA1 TYR 349 HD2 0.11 0.19 -0.15 -0.04 7.15 7.27 1x0cA1 TYR 349 HE2 0.21 0.17 -0.08 -0.04 6.85 7.10 1x0cA1 GLY 350 H -0.18 0.41 0.25 -0.55 8.43 8.38 1x0cA1 GLY 350 HA2 0.07 0.09 0.49 -0.51 4.01 4.14 1x0cA1 GLY 350 HA3 0.04 0.03 0.33 -0.51 4.01 3.91 1x0cA1 GLN 351 H 0.11 0.22 0.04 -0.55 8.47 8.29 1x0cA1 GLN 351 HA -0.02 -0.03 0.21 -0.75 4.36 3.76 1x0cA1 GLN 351 HB2 0.27 0.19 -0.23 -0.04 2.15 2.34 1x0cA1 GLN 351 HB3 -0.41 -0.06 0.12 -0.04 2.02 1.63 1x0cA1 GLN 351 HG2 0.08 0.01 0.01 -0.04 2.40 2.46 1x0cA1 GLN 351 HG3 0.28 -0.04 -0.15 -0.04 2.39 2.45 1x0cA1 GLN 351 HE21 0.29 -0.03 -0.02 -0.04 6.97 7.17 1x0cA1 GLN 351 HE22 -0.08 -0.01 -0.00 -0.04 7.69 7.56 1x0cA1 THR 352 H 0.02 0.07 -0.54 -0.55 8.28 7.29 1x0cA1 THR 352 HA -0.04 0.42 0.41 -0.75 4.39 4.43 1x0cA1 THR 352 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 1x0cA1 THR 352 HG23 0.19 0.02 -0.34 -0.04 1.22 1.05 1x0cA1 ASP 353 H -0.16 0.19 -0.47 -0.55 8.40 7.42 1x0cA1 ASP 353 HA -0.11 0.10 0.16 -0.75 4.63 4.03 1x0cA1 ASP 353 HB2 -0.12 -0.13 0.05 -0.04 2.71 2.47 1x0cA1 ASP 353 HB3 -0.09 0.18 0.03 -0.04 2.70 2.78 1x0cA1 GLY 354 H -0.24 0.54 0.28 -0.55 8.43 8.46 1x0cA1 GLY 354 HA2 -0.32 0.03 0.54 -0.51 4.01 3.75 1x0cA1 GLY 354 HA3 -0.72 0.17 0.43 -0.51 4.01 3.38 1x0cA1 LEU 355 H 0.15 0.05 0.08 -0.55 8.37 8.10 1x0cA1 LEU 355 HA 0.10 0.05 0.29 -0.75 4.35 4.04 1x0cA1 LEU 355 HB2 0.07 -0.02 -0.10 -0.04 1.64 1.55 1x0cA1 LEU 355 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 1x0cA1 LEU 355 HG 0.40 -0.04 -0.00 -0.04 1.64 1.96 1x0cA1 LEU 355 HD13 -0.31 0.00 -0.08 -0.04 0.93 0.50 1x0cA1 LEU 355 HD23 0.23 0.00 -0.13 -0.04 0.89 0.95 1x0cA1 GLU 356 H -0.03 0.10 0.06 -0.55 8.60 8.18 1x0cA1 GLU 356 HA -0.18 0.14 0.66 -0.75 4.29 4.15 1x0cA1 GLU 356 HB2 -0.56 -0.07 -0.00 -0.04 2.09 1.42 1x0cA1 GLU 356 HB3 -0.80 -0.01 -0.07 -0.04 1.99 1.07 1x0cA1 GLU 356 HG2 0.03 0.29 0.04 -0.04 2.34 2.67 1x0cA1 GLU 356 HG3 0.12 -0.11 0.04 -0.04 2.34 2.35 1x0cA1 MET 357 H -0.14 0.26 0.03 -0.55 8.47 8.07 1x0cA1 MET 357 HA -0.16 0.12 0.77 -0.75 4.52 4.50 1x0cA1 MET 357 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 1x0cA1 MET 357 HB3 0.02 0.03 0.00 -0.04 2.03 2.04 1x0cA1 MET 357 HG2 -0.06 0.02 -0.18 -0.04 2.63 2.36 1x0cA1 MET 357 HG3 -0.06 0.04 -0.37 -0.04 2.56 2.13 1x0cA1 MET 357 HE3 -0.07 -0.01 -0.15 -0.04 2.10 1.83 1x0cA1 TYR 358 H -0.28 0.11 -0.15 -0.55 8.29 7.43 1x0cA1 TYR 358 HA -0.64 0.04 0.39 -0.75 4.56 3.60 1x0cA1 TYR 358 HB2 -0.28 -0.13 -0.20 -0.04 3.06 2.40 1x0cA1 TYR 358 HB3 -0.38 0.38 0.10 -0.04 2.98 3.04 1x0cA1 TYR 358 HD2 -0.89 0.03 -0.13 -0.04 7.15 6.12 1x0cA1 TYR 358 HE2 -0.09 -0.01 -0.09 -0.04 6.85 6.63 1x0cA1 PRO 359 HA 0.10 0.26 0.46 -0.51 4.44 4.75 1x0cA1 PRO 359 HB2 -0.00 0.11 0.13 -0.04 2.28 2.48 1x0cA1 PRO 359 HB3 0.06 -0.04 0.14 -0.04 2.02 2.13 1x0cA1 PRO 359 HG2 0.06 -0.04 0.18 -0.04 2.03 2.19 1x0cA1 PRO 359 HG3 0.25 -0.11 0.20 -0.04 2.03 2.33 1x0cA1 PRO 359 HD2 -0.15 0.39 0.29 -0.04 3.68 4.16 1x0cA1 PRO 359 HD3 -0.58 0.00 0.23 -0.04 3.65 3.26 1x0cA1 GLY 360 H 0.04 0.45 0.20 -0.55 8.43 8.57 1x0cA1 GLY 360 HA2 0.00 0.15 0.51 -0.51 4.01 4.16 1x0cA1 GLY 360 HA3 -0.01 -0.03 0.54 -0.51 4.01 4.00 1x0cA1 THR 361 H 0.01 0.40 -0.23 -0.55 8.28 7.91 1x0cA1 THR 361 HA -0.06 0.17 0.51 -0.75 4.39 4.26 1x0cA1 THR 361 HB 0.00 -0.02 0.00 -0.04 4.32 4.27 1x0cA1 THR 361 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.87 1x0cA1 ILE 362 H -0.08 0.50 0.41 -0.55 8.25 8.54 1x0cA1 ILE 362 HA -0.02 0.24 1.04 -0.75 4.18 4.69 1x0cA1 ILE 362 HB -0.07 -0.06 0.30 -0.04 1.89 2.02 1x0cA1 ILE 362 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.50 1x0cA1 ILE 362 HG13 -0.03 0.20 -0.10 -0.04 1.21 1.23 1x0cA1 ILE 362 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.76 1x0cA1 ILE 362 HD13 -0.04 -0.04 0.03 -0.04 0.88 0.80 1x0cA1 LEU 363 H -0.03 0.72 0.42 -0.55 8.37 8.93 1x0cA1 LEU 363 HA -0.11 0.28 1.07 -0.75 4.35 4.84 1x0cA1 LEU 363 HB2 -0.09 -0.03 -0.07 -0.04 1.64 1.42 1x0cA1 LEU 363 HB3 -0.06 -0.03 0.13 -0.04 1.64 1.64 1x0cA1 LEU 363 HG -0.12 0.06 -0.06 -0.04 1.64 1.48 1x0cA1 LEU 363 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1x0cA1 LEU 363 HD23 -0.10 -0.02 -0.29 -0.04 0.89 0.44 1x0cA1 GLN 364 H -0.09 0.62 0.33 -0.55 8.47 8.78 1x0cA1 GLN 364 HA -0.07 0.31 0.90 -0.75 4.36 4.75 1x0cA1 GLN 364 HB2 -0.05 -0.02 0.07 -0.04 2.15 2.12 1x0cA1 GLN 364 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.97 1x0cA1 GLN 364 HG2 -0.06 -0.05 -0.29 -0.04 2.40 1.96 1x0cA1 GLN 364 HG3 -0.06 0.02 0.09 -0.04 2.39 2.40 1x0cA1 GLN 364 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1x0cA1 GLN 364 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 1x0cA1 ASP 365 H -0.06 0.43 0.45 -0.55 8.40 8.68 1x0cA1 ASP 365 HA -0.05 0.17 0.59 -0.75 4.63 4.59 1x0cA1 ASP 365 HB2 -0.05 -0.16 0.33 -0.04 2.71 2.80 1x0cA1 ASP 365 HB3 -0.04 0.17 0.30 -0.04 2.70 3.09 1x0cA1 VAL 366 H -0.11 0.38 0.29 -0.55 8.24 8.26 1x0cA1 VAL 366 HA -0.16 0.35 1.09 -0.75 4.13 4.65 1x0cA1 VAL 366 HB -0.27 -0.08 -0.08 -0.04 2.12 1.65 1x0cA1 VAL 366 HG13 -0.73 0.01 -0.22 -0.04 0.97 -0.01 1x0cA1 VAL 366 HG23 -0.11 -0.01 -0.36 -0.04 0.95 0.42 1x0cA1 PHE 367 H -0.23 0.64 0.43 -0.55 8.34 8.62 1x0cA1 PHE 367 HA -0.10 0.27 1.13 -0.75 4.62 5.16 1x0cA1 PHE 367 HB2 -0.14 0.01 0.02 -0.04 3.15 3.00 1x0cA1 PHE 367 HB3 -0.43 -0.03 0.16 -0.04 3.06 2.72 1x0cA1 PHE 367 HD2 0.04 -0.02 -0.16 -0.04 7.28 7.09 1x0cA1 PHE 367 HE2 0.19 -0.03 -0.14 -0.04 7.38 7.36 1x0cA1 PHE 367 HZ 0.35 -0.06 -0.14 -0.04 7.32 7.44 1x0cA1 TYR 368 H -0.58 0.66 0.39 -0.55 8.29 8.20 1x0cA1 TYR 368 HA -0.21 0.20 1.19 -0.75 4.56 4.99 1x0cA1 TYR 368 HB2 -0.21 -0.05 0.09 -0.04 3.06 2.85 1x0cA1 TYR 368 HB3 -0.14 0.03 -0.17 -0.04 2.98 2.66 1x0cA1 TYR 368 HD2 -0.08 0.01 -0.06 -0.04 7.15 6.98 1x0cA1 TYR 368 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.78 1x0cA1 HIS 369 H 0.09 0.51 0.21 -0.55 8.41 8.68 1x0cA1 HIS 369 HA -0.03 0.18 0.84 -0.75 4.63 4.87 1x0cA1 HIS 369 HB2 0.15 -0.02 0.11 -0.04 3.26 3.46 1x0cA1 HIS 369 HB3 -0.07 -0.00 0.13 -0.04 3.20 3.21 1x0cA1 HIS 369 HD2 -0.34 0.14 0.03 -0.04 6.97 6.75 1x0cA1 HIS 369 HE1 -1.31 -0.02 -0.37 -0.04 7.75 6.01 1x0cA1 THR 370 H -0.16 0.47 0.14 -0.55 8.28 8.17 1x0cA1 THR 370 HA -0.23 0.23 0.77 -0.75 4.39 4.41 1x0cA1 THR 370 HB -0.18 0.04 -0.28 -0.04 4.32 3.85 1x0cA1 THR 370 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.89 1x0cA1 ASP 371 H -0.12 0.28 0.04 -0.55 8.40 8.05 1x0cA1 ASP 371 HA -0.07 -0.00 0.97 -0.75 4.63 4.77 1x0cA1 ASP 371 HB2 -0.10 0.14 -0.05 -0.04 2.71 2.66 1x0cA1 ASP 371 HB3 -0.01 0.18 0.04 -0.04 2.70 2.87 1x0cA1 ASP 372 H -0.05 0.24 -0.34 -0.55 8.40 7.69 1x0cA1 ASP 372 HA 0.07 0.21 0.08 -0.75 4.63 4.23 1x0cA1 ASP 372 HB2 0.03 -0.19 -0.26 -0.04 2.71 2.25 1x0cA1 ASP 372 HB3 -0.02 0.03 -0.18 -0.04 2.70 2.49 1x0cA1 ASP 373 H 0.09 0.04 -0.02 -0.55 8.40 7.97 1x0cA1 ASP 373 HA 0.06 0.17 0.21 -0.75 4.63 4.32 1x0cA1 ASP 373 HB2 0.09 -0.05 0.04 -0.04 2.71 2.75 1x0cA1 ASP 373 HB3 0.08 0.03 -0.18 -0.04 2.70 2.58 1x0cA1 GLY 374 H -0.03 0.37 0.05 -0.55 8.43 8.27 1x0cA1 GLY 374 HA2 -0.28 0.01 0.57 -0.51 4.01 3.80 1x0cA1 GLY 374 HA3 -0.14 0.09 0.41 -0.51 4.01 3.85 1x0cA1 LEU 375 H -0.07 0.76 0.30 -0.55 8.37 8.81 1x0cA1 LEU 375 HA -0.17 0.14 0.70 -0.75 4.35 4.27 1x0cA1 LEU 375 HB2 -0.02 -0.06 0.23 -0.04 1.64 1.75 1x0cA1 LEU 375 HB3 -0.50 0.00 -0.01 -0.04 1.64 1.09 1x0cA1 LEU 375 HG -0.09 0.05 -0.06 -0.04 1.64 1.51 1x0cA1 LEU 375 HD13 -0.24 -0.02 -0.11 -0.04 0.93 0.53 1x0cA1 LEU 375 HD23 -0.10 0.02 -0.18 -0.04 0.89 0.60 1x0cA1 LYS 376 H -0.16 0.35 -0.05 -0.55 8.42 8.00 1x0cA1 LYS 376 HA -0.20 0.12 0.68 -0.75 4.32 4.16 1x0cA1 LYS 376 HB2 -0.39 0.06 0.13 -0.04 1.87 1.62 1x0cA1 LYS 376 HB3 -1.40 -0.01 -0.04 -0.04 1.79 0.30 1x0cA1 LYS 376 HG2 -0.12 -0.08 -0.22 -0.04 1.46 1.01 1x0cA1 LYS 376 HG3 -0.17 0.00 -0.50 -0.04 1.46 0.76 1x0cA1 LYS 376 HD2 -0.08 -0.00 -0.14 -0.04 1.69 1.42 1x0cA1 LYS 376 HD3 -0.14 0.19 -0.22 -0.04 1.68 1.47 1x0cA1 LYS 376 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.80 1x0cA1 LYS 376 HE3 0.15 -0.06 -0.09 -0.04 2.99 2.94 1x0cA1 MET 377 H 0.16 0.53 0.22 -0.55 8.47 8.84 1x0cA1 MET 377 HA 0.25 0.07 0.57 -0.75 4.52 4.65 1x0cA1 MET 377 HB2 0.40 -0.03 -0.02 -0.04 2.15 2.45 1x0cA1 MET 377 HB3 0.28 0.04 0.13 -0.04 2.03 2.44 1x0cA1 MET 377 HG2 0.03 0.01 -0.14 -0.04 2.63 2.49 1x0cA1 MET 377 HG3 -0.04 0.02 -0.08 -0.04 2.56 2.42 1x0cA1 MET 377 HE3 -0.38 -0.00 -0.11 -0.04 2.10 1.56 1x0cA1 TYR 378 H 0.09 0.33 0.10 -0.55 8.29 8.26 1x0cA1 TYR 378 HA -0.07 0.22 0.84 -0.75 4.56 4.79 1x0cA1 TYR 378 HB2 -0.33 0.02 -0.07 -0.04 3.06 2.64 1x0cA1 TYR 378 HB3 -0.45 -0.02 0.03 -0.04 2.98 2.50 1x0cA1 TYR 378 HD2 0.08 0.09 -0.42 -0.04 7.15 6.86 1x0cA1 TYR 378 HE2 0.12 -0.03 -0.22 -0.04 6.85 6.68 1x0cA1 TYR 379 H 0.18 0.15 0.10 -0.55 8.29 8.17 1x0cA1 TYR 379 HA 0.11 0.17 1.00 -0.75 4.56 5.10 1x0cA1 TYR 379 HB2 0.09 0.31 0.04 -0.04 3.06 3.46 1x0cA1 TYR 379 HB3 0.11 -0.01 0.07 -0.04 2.98 3.11 1x0cA1 TYR 379 HD2 0.10 0.03 -0.06 -0.04 7.15 7.18 1x0cA1 TYR 379 HE2 0.18 -0.06 -0.09 -0.04 6.85 6.84 1x0cA1 SER 380 H 0.19 0.11 0.22 -0.55 8.46 8.44 1x0cA1 SER 380 HA 0.04 0.15 0.61 -0.75 4.49 4.54 1x0cA1 SER 380 HB2 0.07 -0.01 0.17 -0.04 3.95 4.14 1x0cA1 SER 380 HB3 0.02 0.14 0.24 -0.04 3.93 4.29 1x0cA1 ASN 381 H -0.00 0.60 0.44 -0.55 8.53 9.03 1x0cA1 ASN 381 HA -0.01 0.22 0.56 -0.75 4.76 4.79 1x0cA1 ASN 381 HB2 0.02 0.00 0.09 -0.04 2.88 2.95 1x0cA1 ASN 381 HB3 0.00 0.00 0.28 -0.04 2.79 3.03 1x0cA1 ASN 381 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1x0cA1 ASN 381 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1x0cA1 VAL 382 H 0.03 0.14 0.02 -0.55 8.24 7.88 1x0cA1 VAL 382 HA 0.06 0.34 0.87 -0.75 4.13 4.64 1x0cA1 VAL 382 HB 0.14 -0.07 0.04 -0.04 2.12 2.20 1x0cA1 VAL 382 HG13 0.22 -0.02 -0.22 -0.04 0.97 0.90 1x0cA1 VAL 382 HG23 0.13 0.03 -0.27 -0.04 0.95 0.80 1x0cA1 THR 383 H 0.06 0.74 0.31 -0.55 8.28 8.84 1x0cA1 THR 383 HA 0.13 0.21 1.06 -0.75 4.39 5.05 1x0cA1 THR 383 HB 0.02 0.02 0.23 -0.04 4.32 4.56 1x0cA1 THR 383 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.13 1x0cA1 ALA 384 H 0.25 0.72 0.43 -0.55 8.40 9.26 1x0cA1 ALA 384 HA -0.01 0.43 1.10 -0.75 4.34 5.11 1x0cA1 ALA 384 HB3 -0.14 -0.03 0.02 -0.04 1.41 1.22 1x0cA1 ARG 385 H -0.03 0.63 0.46 -0.55 8.46 8.97 1x0cA1 ARG 385 HA -0.01 0.33 0.97 -0.75 4.34 4.87 1x0cA1 ARG 385 HB2 0.00 -0.02 0.16 -0.04 1.90 2.00 1x0cA1 ARG 385 HB3 0.03 -0.03 -0.10 -0.04 1.80 1.66 1x0cA1 ARG 385 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 1x0cA1 ARG 385 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1x0cA1 ARG 385 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1x0cA1 ARG 385 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1x0cA1 ASN 386 H -0.05 0.48 0.47 -0.55 8.53 8.89 1x0cA1 ASN 386 HA -0.05 0.10 0.59 -0.75 4.76 4.65 1x0cA1 ASN 386 HB2 -0.05 -0.11 0.32 -0.04 2.88 3.00 1x0cA1 ASN 386 HB3 -0.04 0.03 0.28 -0.04 2.79 3.02 1x0cA1 ASN 386 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 1x0cA1 ASN 386 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 1x0cA1 ILE 387 H -0.11 0.57 0.40 -0.55 8.25 8.56 1x0cA1 ILE 387 HA -0.10 0.31 1.14 -0.75 4.18 4.78 1x0cA1 ILE 387 HB -0.16 -0.09 0.02 -0.04 1.89 1.61 1x0cA1 ILE 387 HG12 -0.14 0.02 -0.22 -0.04 1.49 1.11 1x0cA1 ILE 387 HG13 -0.11 -0.06 -0.73 -0.04 1.21 0.27 1x0cA1 ILE 387 HG23 -0.08 -0.00 -0.27 -0.04 0.93 0.54 1x0cA1 ILE 387 HD13 -0.15 -0.00 -0.22 -0.04 0.88 0.47 1x0cA1 VAL 388 H -0.06 0.73 0.47 -0.55 8.24 8.83 1x0cA1 VAL 388 HA -0.03 0.19 1.12 -0.75 4.13 4.65 1x0cA1 VAL 388 HB 0.25 0.01 0.28 -0.04 2.12 2.61 1x0cA1 VAL 388 HG13 0.22 -0.01 -0.04 -0.04 0.97 1.10 1x0cA1 VAL 388 HG23 0.11 0.04 0.07 -0.04 0.95 1.14 1x0cA1 MET 389 H -0.07 0.64 0.44 -0.55 8.47 8.93 1x0cA1 MET 389 HA -0.22 0.28 1.22 -0.75 4.52 5.04 1x0cA1 MET 389 HB2 -0.03 -0.00 -0.15 -0.04 2.15 1.93 1x0cA1 MET 389 HB3 -0.05 -0.08 0.09 -0.04 2.03 1.95 1x0cA1 MET 389 HG2 0.01 -0.06 -0.38 -0.04 2.63 2.16 1x0cA1 MET 389 HG3 -0.02 0.09 -0.07 -0.04 2.56 2.52 1x0cA1 MET 389 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.94 1x0cA1 TRP 390 H -0.01 0.86 0.32 -0.55 7.97 8.59 1x0cA1 TRP 390 HA 0.10 0.03 0.87 -0.75 4.62 4.86 1x0cA1 TRP 390 HB2 0.21 -0.03 0.02 -0.04 3.23 3.38 1x0cA1 TRP 390 HB3 0.25 -0.05 0.26 -0.04 3.23 3.65 1x0cA1 TRP 390 HD1 0.14 0.20 -0.61 -0.04 7.22 6.91 1x0cA1 TRP 390 HE1 -0.01 0.02 -0.19 -0.04 10.20 9.98 1x0cA1 TRP 390 HE3 0.34 0.00 -0.09 -0.04 7.59 7.80 1x0cA1 TRP 390 HZ2 -0.24 0.05 -0.08 -0.04 7.44 7.13 1x0cA1 TRP 390 HZ3 0.12 -0.05 -0.07 -0.04 7.13 7.09 1x0cA1 TRP 390 HH2 -0.01 -0.04 -0.04 -0.04 7.19 7.07 1x0cA1 LYS 391 H 0.11 0.34 0.04 -0.55 8.42 8.35 1x0cA1 LYS 391 HA 0.03 0.11 0.60 -0.75 4.32 4.30 1x0cA1 LYS 391 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1x0cA1 LYS 391 HB3 0.01 0.16 0.26 -0.04 1.79 2.18 1x0cA1 LYS 391 HG2 -0.01 -0.08 -0.13 -0.04 1.46 1.19 1x0cA1 LYS 391 HG3 -0.29 -0.00 -0.42 -0.04 1.46 0.71 1x0cA1 LYS 391 HD2 -0.11 0.03 -0.35 -0.04 1.69 1.23 1x0cA1 LYS 391 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1x0cA1 LYS 391 HE2 0.00 -0.15 -0.13 -0.04 2.99 2.68 1x0cA1 LYS 391 HE3 0.12 -0.12 -0.39 -0.04 2.99 2.56 1x0cA1 GLU 392 H -0.04 0.56 0.25 -0.55 8.60 8.82 1x0cA1 GLU 392 HA 0.16 0.12 0.59 -0.75 4.29 4.40 1x0cA1 GLU 392 HB2 -0.08 0.05 0.19 -0.04 2.09 2.21 1x0cA1 GLU 392 HB3 0.04 -0.07 0.11 -0.04 1.99 2.03 1x0cA1 GLU 392 HG2 0.07 -0.05 -0.16 -0.04 2.34 2.16 1x0cA1 GLU 392 HG3 -0.17 0.09 -0.23 -0.04 2.34 1.99 1x0cA1 SER 393 H -0.02 0.10 0.12 -0.55 8.46 8.12 1x0cA1 SER 393 HA -0.26 0.16 0.77 -0.75 4.49 4.41 1x0cA1 SER 393 HB2 0.03 -0.02 0.02 -0.04 3.95 3.93 1x0cA1 SER 393 HB3 0.07 -0.09 0.13 -0.04 3.93 4.00 1x0cA1 VAL 394 H -0.01 0.09 -0.01 -0.55 8.24 7.76 1x0cA1 VAL 394 HA 0.24 0.20 1.02 -0.75 4.13 4.83 1x0cA1 VAL 394 HB 0.08 0.31 0.08 -0.04 2.12 2.55 1x0cA1 VAL 394 HG13 0.16 -0.01 -0.00 -0.04 0.97 1.07 1x0cA1 VAL 394 HG23 0.08 -0.05 -0.17 -0.04 0.95 0.78 1x0cA1 ALA 395 H 0.21 0.73 0.15 -0.55 8.40 8.94 1x0cA1 ALA 395 HA 0.12 0.14 0.37 -0.75 4.34 4.21 1x0cA1 ALA 395 HB3 0.14 0.00 -0.24 -0.04 1.41 1.27 1x0cA1 PRO 396 HA 0.01 0.14 0.37 -0.51 4.44 4.46 1x0cA1 PRO 396 HB2 -0.07 0.06 -0.12 -0.04 2.28 2.10 1x0cA1 PRO 396 HB3 -0.12 0.03 -0.19 -0.04 2.02 1.70 1x0cA1 PRO 396 HG2 0.02 -0.07 -0.36 -0.04 2.03 1.57 1x0cA1 PRO 396 HG3 -0.07 -0.11 -0.08 -0.04 2.03 1.73 1x0cA1 PRO 396 HD2 0.06 -0.06 0.08 -0.04 3.68 3.72 1x0cA1 PRO 396 HD3 -0.04 0.24 0.13 -0.04 3.65 3.94 1x0cA1 VAL 397 H -0.05 0.51 0.31 -0.55 8.24 8.46 1x0cA1 VAL 397 HA -0.00 0.03 0.50 -0.75 4.13 3.90 1x0cA1 VAL 397 HB -0.16 0.19 0.36 -0.04 2.12 2.47 1x0cA1 VAL 397 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 1x0cA1 VAL 397 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 1x0cA1 VAL 398 H -0.12 0.62 0.22 -0.55 8.24 8.41 1x0cA1 VAL 398 HA 0.07 0.20 0.94 -0.75 4.13 4.59 1x0cA1 VAL 398 HB -0.19 -0.03 0.22 -0.04 2.12 2.07 1x0cA1 VAL 398 HG13 0.11 0.01 -0.17 -0.04 0.97 0.87 1x0cA1 VAL 398 HG23 0.08 -0.02 -0.07 -0.04 0.95 0.90 1x0cA1 GLU 399 H 0.15 0.63 0.25 -0.55 8.60 9.08 1x0cA1 GLU 399 HA 0.12 0.39 1.09 -0.75 4.29 5.13 1x0cA1 GLU 399 HB2 0.12 0.04 -0.17 -0.04 2.09 2.04 1x0cA1 GLU 399 HB3 0.16 -0.02 -0.02 -0.04 1.99 2.07 1x0cA1 GLU 399 HG2 0.49 0.02 -0.12 -0.04 2.34 2.68 1x0cA1 GLU 399 HG3 0.41 0.01 -0.34 -0.04 2.34 2.38 1x0cA1 PHE 400 H 0.01 0.39 0.36 -0.55 8.34 8.55 1x0cA1 PHE 400 HA 0.33 0.21 0.52 -0.75 4.62 4.92 1x0cA1 PHE 400 HB2 0.14 0.06 0.22 -0.04 3.15 3.52 1x0cA1 PHE 400 HB3 0.22 0.03 -0.03 -0.04 3.06 3.24 1x0cA1 PHE 400 HD2 0.08 0.01 -0.14 -0.04 7.28 7.19 1x0cA1 PHE 400 HE2 0.08 -0.04 -0.25 -0.04 7.38 7.12 1x0cA1 PHE 400 HZ 0.22 -0.05 -0.22 -0.04 7.32 7.24 1x0cA1 GLY 401 H -0.08 -0.01 0.09 -0.55 8.43 7.88 1x0cA1 GLY 401 HA2 -0.25 0.23 0.76 -0.51 4.01 4.23 1x0cA1 GLY 401 HA3 -0.37 0.00 0.39 -0.51 4.01 3.52 1x0cA1 TRP 402 H -0.22 0.52 -0.08 -0.55 7.97 7.65 1x0cA1 TRP 402 HA 0.10 0.17 0.48 -0.75 4.62 4.62 1x0cA1 TRP 402 HB2 -0.15 0.32 0.18 -0.04 3.23 3.54 1x0cA1 TRP 402 HB3 -0.08 -0.06 0.01 -0.04 3.23 3.07 1x0cA1 TRP 402 HD1 0.10 0.05 -0.19 -0.04 7.22 7.14 1x0cA1 TRP 402 HE1 0.08 -0.02 -0.07 -0.04 10.20 10.15 1x0cA1 TRP 402 HE3 0.18 -0.12 0.04 -0.04 7.59 7.65 1x0cA1 TRP 402 HZ2 0.07 -0.01 -0.06 -0.04 7.44 7.40 1x0cA1 TRP 402 HZ3 0.15 0.02 -0.17 -0.04 7.13 7.09 1x0cA1 TRP 402 HH2 0.11 0.05 -0.29 -0.04 7.19 7.01 1x0cA1 THR 403 H 0.08 0.65 -0.45 -0.55 8.28 8.01 1x0cA1 THR 403 HA 0.17 0.06 0.73 -0.75 4.39 4.60 1x0cA1 THR 403 HB -0.02 0.03 -0.04 -0.04 4.32 4.26 1x0cA1 THR 403 HG23 0.08 0.05 -0.11 -0.04 1.22 1.20 1x0cA1 PRO 404 HA -0.02 0.05 0.36 -0.51 4.44 4.32 1x0cA1 PRO 404 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 1x0cA1 PRO 404 HB3 -0.00 0.16 -0.01 -0.04 2.02 2.13 1x0cA1 PRO 404 HG2 0.06 0.01 0.07 -0.04 2.03 2.14 1x0cA1 PRO 404 HG3 0.09 0.03 0.03 -0.04 2.03 2.14 1x0cA1 PRO 404 HD2 0.11 0.07 0.20 -0.04 3.68 4.03 1x0cA1 PRO 404 HD3 0.08 0.10 0.07 -0.04 3.65 3.87 1x0cA1 ARG 405 H 0.00 0.21 0.13 -0.55 8.46 8.24 1x0cA1 ARG 405 HA 0.01 0.14 0.78 -0.75 4.34 4.50 1x0cA1 ARG 405 HB2 0.00 -0.01 -0.17 -0.04 1.90 1.68 1x0cA1 ARG 405 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.73 1x0cA1 ARG 405 HG2 -0.06 -0.01 -0.29 -0.04 1.67 1.28 1x0cA1 ARG 405 HG3 -0.04 0.29 -0.36 -0.04 1.67 1.52 1x0cA1 ARG 405 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 1x0cA1 ARG 405 HD3 -0.18 0.15 0.03 -0.04 3.22 3.18 1x0cA1 ASN 406 H 0.01 0.23 0.10 -0.55 8.53 8.32 1x0cA1 ASN 406 HA -0.00 0.21 0.83 -0.75 4.76 5.04 1x0cA1 ASN 406 HB2 0.02 -0.01 0.23 -0.04 2.88 3.07 1x0cA1 ASN 406 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 1x0cA1 ASN 406 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 1x0cA1 ASN 406 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1x0cA1 THR 407 H -0.02 0.49 0.21 -0.55 8.28 8.42 1x0cA1 THR 407 HA 0.01 0.11 0.81 -0.75 4.39 4.56 1x0cA1 THR 407 HB -0.02 -0.04 -0.07 -0.04 4.32 4.16 1x0cA1 THR 407 HG23 -0.00 -0.02 -0.50 -0.04 1.22 0.65 1x0cA1 GLU 408 H -0.02 0.19 0.18 -0.55 8.60 8.41 1x0cA1 GLU 408 HA -0.10 0.46 0.84 -0.75 4.29 4.73 1x0cA1 GLU 408 HB2 -0.07 -0.00 0.07 -0.04 2.09 2.05 1x0cA1 GLU 408 HB3 -0.05 0.01 -0.17 -0.04 1.99 1.73 1x0cA1 GLU 408 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1x0cA1 GLU 408 HG3 -0.03 0.02 -0.14 -0.04 2.34 2.15 1x0cA1 ASN 409 H -0.12 0.45 0.36 -0.55 8.53 8.67 1x0cA1 ASN 409 HA -0.11 0.16 0.57 -0.75 4.76 4.62 1x0cA1 ASN 409 HB2 -0.04 -0.03 0.36 -0.04 2.88 3.14 1x0cA1 ASN 409 HB3 -0.05 0.02 0.18 -0.04 2.79 2.89 1x0cA1 ASN 409 HD21 -0.03 -0.02 -0.06 -0.04 7.03 6.87 1x0cA1 ASN 409 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.65 1x0cA1 VAL 410 H -0.21 0.47 0.38 -0.55 8.24 8.34 1x0cA1 VAL 410 HA -0.07 0.38 1.12 -0.75 4.13 4.81 1x0cA1 VAL 410 HB -0.36 -0.11 0.05 -0.04 2.12 1.66 1x0cA1 VAL 410 HG13 -0.40 0.01 -0.14 -0.04 0.97 0.39 1x0cA1 VAL 410 HG23 -0.09 -0.03 -0.26 -0.04 0.95 0.53 1x0cA1 LEU 411 H 0.01 0.69 0.36 -0.55 8.37 8.88 1x0cA1 LEU 411 HA -0.07 0.25 1.05 -0.75 4.35 4.82 1x0cA1 LEU 411 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1x0cA1 LEU 411 HB3 0.03 0.02 0.18 -0.04 1.64 1.83 1x0cA1 LEU 411 HG 0.11 -0.01 -0.32 -0.04 1.64 1.37 1x0cA1 LEU 411 HD13 0.04 0.02 -0.05 -0.04 0.93 0.89 1x0cA1 LEU 411 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1x0cA1 PHE 412 H 0.27 0.67 0.38 -0.55 8.34 9.10 1x0cA1 PHE 412 HA 0.16 0.31 1.02 -0.75 4.62 5.35 1x0cA1 PHE 412 HB2 0.71 -0.07 0.25 -0.04 3.15 4.00 1x0cA1 PHE 412 HB3 0.46 -0.00 0.02 -0.04 3.06 3.49 1x0cA1 PHE 412 HD2 0.23 0.07 -0.17 -0.04 7.28 7.37 1x0cA1 PHE 412 HE2 0.13 0.03 -0.16 -0.04 7.38 7.34 1x0cA1 PHE 412 HZ 0.11 0.00 -0.26 -0.04 7.32 7.13 1x0cA1 ASP 413 H 0.17 0.70 0.41 -0.55 8.40 9.13 1x0cA1 ASP 413 HA 0.22 0.36 1.13 -0.75 4.63 5.60 1x0cA1 ASP 413 HB2 0.11 -0.03 -0.12 -0.04 2.71 2.63 1x0cA1 ASP 413 HB3 0.07 -0.01 0.07 -0.04 2.70 2.80 1x0cA1 ASN 414 H 0.06 0.47 0.32 -0.55 8.53 8.83 1x0cA1 ASN 414 HA -0.04 0.25 0.57 -0.75 4.76 4.79 1x0cA1 ASN 414 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 1x0cA1 ASN 414 HB3 -0.03 -0.12 0.35 -0.04 2.79 2.94 1x0cA1 ASN 414 HD21 -0.00 0.03 0.06 -0.04 7.03 7.07 1x0cA1 ASN 414 HD22 -0.01 -0.01 0.10 -0.04 7.74 7.79 1x0cA1 VAL 415 H -0.37 0.43 0.21 -0.55 8.24 7.96 1x0cA1 VAL 415 HA -0.28 0.25 1.06 -0.75 4.13 4.41 1x0cA1 VAL 415 HB -2.02 -0.06 0.08 -0.04 2.12 0.08 1x0cA1 VAL 415 HG13 -0.36 -0.01 -0.21 -0.04 0.97 0.35 1x0cA1 VAL 415 HG23 -0.44 -0.01 -0.33 -0.04 0.95 0.14 1x0cA1 ASP 416 H -0.14 0.81 0.41 -0.55 8.40 8.94 1x0cA1 ASP 416 HA -0.10 0.17 1.17 -0.75 4.63 5.12 1x0cA1 ASP 416 HB2 -0.06 0.00 0.08 -0.04 2.71 2.69 1x0cA1 ASP 416 HB3 -0.05 0.00 0.32 -0.04 2.70 2.93 1x0cA1 VAL 417 H -0.07 0.75 0.39 -0.55 8.24 8.75 1x0cA1 VAL 417 HA -0.07 0.16 0.91 -0.75 4.13 4.38 1x0cA1 VAL 417 HB -0.04 -0.05 0.34 -0.04 2.12 2.33 1x0cA1 VAL 417 HG13 -0.02 0.01 0.05 -0.04 0.97 0.96 1x0cA1 VAL 417 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 1x0cA1 ILE 418 H -0.12 0.42 0.29 -0.55 8.25 8.29 1x0cA1 ILE 418 HA -0.27 -0.04 0.56 -0.75 4.18 3.67 1x0cA1 ILE 418 HB -0.47 -0.05 0.07 -0.04 1.89 1.40 1x0cA1 ILE 418 HG12 -0.05 0.14 -0.06 -0.04 1.49 1.48 1x0cA1 ILE 418 HG13 -0.45 0.04 -0.12 -0.04 1.21 0.63 1x0cA1 ILE 418 HG23 -0.07 0.01 -0.05 -0.04 0.93 0.77 1x0cA1 ILE 418 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.89 1x0cA1 HIS 419 H -0.20 0.25 0.06 -0.55 8.41 7.97 1x0cA1 HIS 419 HA -0.23 0.19 0.63 -0.75 4.63 4.46 1x0cA1 HIS 419 HB2 -1.29 -0.11 -0.04 -0.04 3.26 1.78 1x0cA1 HIS 419 HB3 -0.37 0.08 -0.05 -0.04 3.20 2.81 1x0cA1 HIS 419 HD2 -2.49 -0.08 -0.16 -0.04 6.97 4.20 1x0cA1 HIS 419 HE1 -0.20 0.02 0.08 -0.04 7.75 7.61 1x0cA1 GLN 420 H 0.06 0.35 0.23 -0.55 8.47 8.56 1x0cA1 GLN 420 HA -0.04 0.28 0.59 -0.75 4.36 4.44 1x0cA1 GLN 420 HB2 0.09 0.19 0.07 -0.04 2.15 2.46 1x0cA1 GLN 420 HB3 0.09 -0.13 0.01 -0.04 2.02 1.94 1x0cA1 GLN 420 HG2 0.07 0.04 0.02 -0.04 2.40 2.50 1x0cA1 GLN 420 HG3 0.02 0.02 -0.43 -0.04 2.39 1.96 1x0cA1 GLN 420 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.91 1x0cA1 GLN 420 HE22 0.01 0.10 -0.09 -0.04 7.69 7.67 1x0cA1 ALA 421 H -0.23 0.58 0.06 -0.55 8.40 8.26 1x0cA1 ALA 421 HA 0.07 0.04 0.60 -0.75 4.34 4.30 1x0cA1 ALA 421 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.40 1x0cA1 TYR 422 H 0.14 0.02 -0.04 -0.55 8.29 7.86 1x0cA1 TYR 422 HA 0.10 0.22 0.51 -0.75 4.56 4.63 1x0cA1 TYR 422 HB2 0.07 -0.06 -0.08 -0.04 3.06 2.95 1x0cA1 TYR 422 HB3 0.06 -0.03 0.01 -0.04 2.98 2.98 1x0cA1 TYR 422 HD2 0.05 0.07 -0.15 -0.04 7.15 7.08 1x0cA1 TYR 422 HE2 0.02 0.09 -0.37 -0.04 6.85 6.55 1x0cA1 ALA 423 H 0.23 0.06 0.23 -0.55 8.40 8.38 1x0cA1 ALA 423 HA 0.14 0.16 0.95 -0.75 4.34 4.83 1x0cA1 ALA 423 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 1x0cA1 ASN 424 H 0.14 0.10 0.23 -0.55 8.53 8.46 1x0cA1 ASN 424 HA 0.07 0.47 0.54 -0.75 4.76 5.09 1x0cA1 ASN 424 HB2 0.06 -0.11 0.17 -0.04 2.88 2.96 1x0cA1 ASN 424 HB3 0.07 0.21 -0.03 -0.04 2.79 2.99 1x0cA1 ASN 424 HD21 0.07 0.06 -0.08 -0.04 7.03 7.04 1x0cA1 ASN 424 HD22 0.07 0.10 -0.20 -0.04 7.74 7.66 1x0cA1 ALA 425 H 0.06 0.23 0.18 -0.55 8.40 8.32 1x0cA1 ALA 425 HA 0.06 0.15 0.48 -0.75 4.34 4.28 1x0cA1 ALA 425 HB3 0.10 0.04 0.14 -0.04 1.41 1.65 1x0cA1 GLY 426 H 0.08 0.06 -0.21 -0.55 8.43 7.81 1x0cA1 GLY 426 HA2 0.09 0.08 0.38 -0.51 4.01 4.06 1x0cA1 GLY 426 HA3 0.09 0.02 0.26 -0.51 4.01 3.87 1x0cA1 ASN 427 H 0.10 0.37 -0.46 -0.55 8.53 7.99 1x0cA1 ASN 427 HA 0.14 0.09 0.54 -0.75 4.76 4.78 1x0cA1 ASN 427 HB2 0.20 0.06 0.09 -0.04 2.88 3.18 1x0cA1 ASN 427 HB3 0.28 0.10 0.28 -0.04 2.79 3.41 1x0cA1 ASN 427 HD21 0.10 -0.01 -0.01 -0.04 7.03 7.06 1x0cA1 ASN 427 HD22 0.12 0.05 -0.04 -0.04 7.74 7.83 1x0cA1 ASN 428 H 0.07 0.40 -0.41 -0.55 8.53 8.05 1x0cA1 ASN 428 HA 0.02 0.07 0.29 -0.75 4.76 4.38 1x0cA1 ASN 428 HB2 0.05 0.07 0.01 -0.04 2.88 2.96 1x0cA1 ASN 428 HB3 -0.05 -0.07 0.15 -0.04 2.79 2.77 1x0cA1 ASN 428 HD21 0.10 0.30 0.09 -0.04 7.03 7.48 1x0cA1 ASN 428 HD22 0.12 -0.07 -0.09 -0.04 7.74 7.65 1x0cA1 PRO 429 HA -0.88 0.17 0.13 -0.51 4.44 3.35 1x0cA1 PRO 429 HB2 -0.78 -0.04 -0.01 -0.04 2.28 1.41 1x0cA1 PRO 429 HB3 -0.95 -0.02 -0.06 -0.04 2.02 0.94 1x0cA1 PRO 429 HG2 -0.24 0.05 -0.07 -0.04 2.03 1.73 1x0cA1 PRO 429 HG3 -0.15 -0.02 -0.03 -0.04 2.03 1.79 1x0cA1 PRO 429 HD2 -0.05 0.14 0.19 -0.04 3.68 3.92 1x0cA1 PRO 429 HD3 -0.05 0.08 0.03 -0.04 3.65 3.67 1x0cA1 GLY 430 H -0.57 0.06 -0.06 -0.55 8.43 7.32 1x0cA1 GLY 430 HA2 -0.24 0.15 0.11 -0.51 4.01 3.52 1x0cA1 GLY 430 HA3 -0.28 0.18 0.56 -0.51 4.01 3.97 1x0cA1 ILE 431 H -0.21 0.67 0.03 -0.55 8.25 8.18 1x0cA1 ILE 431 HA -0.26 -0.02 0.61 -0.75 4.18 3.76 1x0cA1 ILE 431 HB -0.57 0.22 0.26 -0.04 1.89 1.76 1x0cA1 ILE 431 HG12 -0.14 -0.05 -0.02 -0.04 1.49 1.23 1x0cA1 ILE 431 HG13 -0.13 0.14 -0.07 -0.04 1.21 1.10 1x0cA1 ILE 431 HG23 -1.06 -0.02 -0.08 -0.04 0.93 -0.28 1x0cA1 ILE 431 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 1x0cA1 PHE 432 H -0.25 0.59 0.15 -0.55 8.34 8.28 1x0cA1 PHE 432 HA -0.40 0.14 0.87 -0.75 4.62 4.47 1x0cA1 PHE 432 HB2 -0.11 -0.03 0.17 -0.04 3.15 3.14 1x0cA1 PHE 432 HB3 -0.66 0.01 -0.06 -0.04 3.06 2.31 1x0cA1 PHE 432 HD2 -0.95 0.05 -0.06 -0.04 7.28 6.29 1x0cA1 PHE 432 HE2 -1.01 -0.02 -0.07 -0.04 7.38 6.24 1x0cA1 PHE 432 HZ -1.08 -0.00 -0.10 -0.04 7.32 6.10 1x0cA1 GLY 433 H -0.01 0.74 0.18 -0.55 8.43 8.79 1x0cA1 GLY 433 HA2 -0.14 0.18 0.91 -0.51 4.01 4.44 1x0cA1 GLY 433 HA3 -0.16 0.09 0.20 -0.51 4.01 3.62 1x0cA1 ALA 434 H -0.30 0.67 0.26 -0.55 8.40 8.48 1x0cA1 ALA 434 HA -0.49 -0.15 0.74 -0.75 4.34 3.68 1x0cA1 ALA 434 HB3 -1.10 -0.01 -0.00 -0.04 1.41 0.25 1x0cA1 VAL 435 H -0.47 0.03 0.11 -0.55 8.24 7.36 1x0cA1 VAL 435 HA -0.13 0.16 0.58 -0.75 4.13 3.99 1x0cA1 VAL 435 HB -0.53 0.12 0.29 -0.04 2.12 1.96 1x0cA1 VAL 435 HG13 -0.33 0.01 0.04 -0.04 0.97 0.65 1x0cA1 VAL 435 HG23 -1.95 0.01 -0.03 -0.04 0.95 -1.06 1x0cA1 ASN 436 H -0.07 0.61 0.27 -0.55 8.53 8.80 1x0cA1 ASN 436 HA 0.20 0.08 0.33 -0.75 4.76 4.61 1x0cA1 ASN 436 HB2 0.20 0.12 -0.01 -0.04 2.88 3.15 1x0cA1 ASN 436 HB3 0.21 -0.00 -0.17 -0.04 2.79 2.79 1x0cA1 ASN 436 HD21 0.26 0.40 0.03 -0.04 7.03 7.68 1x0cA1 ASN 436 HD22 0.35 -0.02 0.05 -0.04 7.74 8.08 1x0cA1 ASN 437 H 0.43 0.11 0.06 -0.55 8.53 8.59 1x0cA1 ASN 437 HA 0.29 0.27 0.48 -0.75 4.76 5.04 1x0cA1 ASN 437 HB2 0.40 0.04 0.06 -0.04 2.88 3.34 1x0cA1 ASN 437 HB3 0.49 -0.11 0.14 -0.04 2.79 3.27 1x0cA1 ASN 437 HD21 0.31 -0.02 0.07 -0.04 7.03 7.36 1x0cA1 ASN 437 HD22 0.37 0.30 0.12 -0.04 7.74 8.49 1x0cA1 TYR 438 H 0.63 0.69 0.35 -0.55 8.29 9.41 1x0cA1 TYR 438 HA 0.41 0.11 0.08 -0.75 4.56 4.41 1x0cA1 TYR 438 HB2 -0.04 0.04 0.08 -0.04 3.06 3.10 1x0cA1 TYR 438 HB3 0.39 0.04 0.17 -0.04 2.98 3.54 1x0cA1 TYR 438 HD2 0.00 0.13 -0.03 -0.04 7.15 7.21 1x0cA1 TYR 438 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 1x0cA1 LEU 439 H -0.37 0.12 -0.26 -0.55 8.37 7.31 1x0cA1 LEU 439 HA -0.70 0.12 0.39 -0.75 4.35 3.40 1x0cA1 LEU 439 HB2 -0.83 -0.03 0.02 -0.04 1.64 0.75 1x0cA1 LEU 439 HB3 -0.90 0.01 0.04 -0.04 1.64 0.75 1x0cA1 LEU 439 HG -0.75 -0.00 0.04 -0.04 1.64 0.88 1x0cA1 LEU 439 HD13 -0.15 0.00 0.02 -0.04 0.93 0.76 1x0cA1 LEU 439 HD23 -0.57 0.01 -0.00 -0.04 0.89 0.29 1x0cA1 TYR 440 H -0.01 0.25 -0.33 -0.55 8.29 7.64 1x0cA1 TYR 440 HA 0.02 0.23 0.95 -0.75 4.56 5.00 1x0cA1 TYR 440 HB2 0.09 -0.01 -0.01 -0.04 3.06 3.08 1x0cA1 TYR 440 HB3 0.03 -0.03 0.06 -0.04 2.98 3.01 1x0cA1 TYR 440 HD2 0.05 0.00 -0.02 -0.04 7.15 7.14 1x0cA1 TYR 440 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1x0cA1 ALA 441 H 0.20 0.46 -0.11 -0.55 8.40 8.40 1x0cA1 ALA 441 HA 0.16 0.16 0.68 -0.75 4.34 4.59 1x0cA1 ALA 441 HB3 0.21 -0.02 -0.15 -0.04 1.41 1.41 1x0cA1 PRO 442 HA 0.29 0.12 0.45 -0.51 4.44 4.78 1x0cA1 PRO 442 HB2 0.14 0.02 -0.03 -0.04 2.28 2.37 1x0cA1 PRO 442 HB3 0.12 0.11 0.09 -0.04 2.02 2.30 1x0cA1 PRO 442 HG2 0.13 -0.06 0.02 -0.04 2.03 2.08 1x0cA1 PRO 442 HG3 0.09 0.06 0.00 -0.04 2.03 2.14 1x0cA1 PRO 442 HD2 0.12 0.12 -0.03 -0.04 3.68 3.86 1x0cA1 PRO 442 HD3 0.09 0.23 -0.18 -0.04 3.65 3.74 1x0cA1 ASP 443 H 0.23 0.06 -0.34 -0.55 8.40 7.81 1x0cA1 ASP 443 HA 0.34 0.22 0.75 -0.75 4.63 5.19 1x0cA1 ASP 443 HB2 0.19 0.06 0.15 -0.04 2.71 3.07 1x0cA1 ASP 443 HB3 0.17 -0.02 0.04 -0.04 2.70 2.85 1x0cA1 GLY 444 H 0.41 0.62 -0.35 -0.55 8.43 8.57 1x0cA1 GLY 444 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 1x0cA1 GLY 444 HA3 -0.20 0.12 0.37 -0.51 4.01 3.79 1x0cA1 LEU 445 H 0.14 0.13 -0.39 -0.55 8.37 7.70 1x0cA1 LEU 445 HA 0.12 0.16 1.00 -0.75 4.35 4.88 1x0cA1 LEU 445 HB2 0.11 0.12 -0.09 -0.04 1.64 1.74 1x0cA1 LEU 445 HB3 0.10 -0.02 0.06 -0.04 1.64 1.74 1x0cA1 LEU 445 HG 0.06 -0.07 -0.29 -0.04 1.64 1.30 1x0cA1 LEU 445 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1x0cA1 LEU 445 HD23 0.09 0.02 -0.15 -0.04 0.89 0.80 1x0cA1 SER 446 H 0.11 0.35 0.10 -0.55 8.46 8.47 1x0cA1 SER 446 HA 0.01 0.09 0.58 -0.75 4.49 4.42 1x0cA1 SER 446 HB2 0.07 0.14 -0.11 -0.04 3.95 4.01 1x0cA1 SER 446 HB3 0.09 0.03 -0.09 -0.04 3.93 3.92 1x0cA1 SER 447 H -0.11 0.17 0.11 -0.55 8.46 8.08 1x0cA1 SER 447 HA -0.37 0.15 0.46 -0.75 4.49 3.98 1x0cA1 SER 447 HB2 -0.25 0.02 0.11 -0.04 3.95 3.79 1x0cA1 SER 447 HB3 -0.15 0.02 0.07 -0.04 3.93 3.83 1x0cA1 ASN 448 H -0.23 0.01 -0.44 -0.55 8.53 7.32 1x0cA1 ASN 448 HA -0.39 0.08 0.57 -0.75 4.76 4.27 1x0cA1 ASN 448 HB2 -0.16 0.02 0.04 -0.04 2.88 2.74 1x0cA1 ASN 448 HB3 -0.13 0.02 0.07 -0.04 2.79 2.71 1x0cA1 ASN 448 HD21 -0.15 0.06 -0.05 -0.04 7.03 6.85 1x0cA1 ASN 448 HD22 -0.11 0.02 -0.02 -0.04 7.74 7.58 1x0cA1 HIS 449 H -0.59 0.23 0.11 -0.55 8.41 7.61 1x0cA1 HIS 449 HA -2.35 0.19 0.82 -0.75 4.63 2.54 1x0cA1 HIS 449 HB2 -0.76 0.06 0.17 -0.04 3.26 2.69 1x0cA1 HIS 449 HB3 -2.72 0.00 0.14 -0.04 3.20 0.57 1x0cA1 HIS 449 HD2 -0.26 -0.03 0.01 -0.04 6.97 6.65 1x0cA1 HIS 449 HE1 -0.16 0.07 -0.04 -0.04 7.75 7.58 1x0cA1 SER 450 H -0.41 0.13 -0.30 -0.55 8.46 7.33 1x0cA1 SER 450 HA 0.01 0.20 0.96 -0.75 4.49 4.90 1x0cA1 SER 450 HB2 -0.15 -0.00 0.04 -0.04 3.95 3.80 1x0cA1 SER 450 HB3 -0.05 0.08 0.08 -0.04 3.93 4.00 1x0cA1 THR 451 H 0.10 0.12 -0.24 -0.55 8.28 7.71 1x0cA1 THR 451 HA -0.00 0.20 0.93 -0.75 4.39 4.76 1x0cA1 THR 451 HB -0.05 0.02 0.18 -0.04 4.32 4.43 1x0cA1 THR 451 HG23 -0.35 -0.02 -0.19 -0.04 1.22 0.62 1x0cA1 GLY 452 H 0.43 0.47 -0.03 -0.55 8.43 8.75 1x0cA1 GLY 452 HA2 0.21 0.21 0.66 -0.51 4.01 4.57 1x0cA1 GLY 452 HA3 0.33 0.07 0.24 -0.51 4.01 4.14 1x0cA1 ASN 453 H 0.06 0.77 0.26 -0.55 8.53 9.08 1x0cA1 ASN 453 HA 0.08 0.01 0.94 -0.75 4.76 5.04 1x0cA1 ASN 453 HB2 0.07 0.12 -0.03 -0.04 2.88 3.00 1x0cA1 ASN 453 HB3 0.04 0.05 0.20 -0.04 2.79 3.04 1x0cA1 ASN 453 HD21 0.04 0.02 -0.05 -0.04 7.03 7.01 1x0cA1 ASN 453 HD22 0.06 0.09 -0.03 -0.04 7.74 7.83 1x0cA1 SER 454 H 0.07 0.10 0.06 -0.55 8.46 8.14 1x0cA1 SER 454 HA 0.04 0.14 0.45 -0.75 4.49 4.37 1x0cA1 SER 454 HB2 0.05 0.08 0.02 -0.04 3.95 4.06 1x0cA1 SER 454 HB3 0.07 0.05 -0.07 -0.04 3.93 3.95 1x0cA1 ASN 455 H 0.04 -0.02 -0.43 -0.55 8.53 7.57 1x0cA1 ASN 455 HA 0.02 0.21 0.73 -0.75 4.76 4.97 1x0cA1 ASN 455 HB2 0.03 0.01 -0.02 -0.04 2.88 2.85 1x0cA1 ASN 455 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 1x0cA1 ASN 455 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.99 1x0cA1 ASN 455 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76 1x0cA1 MET 456 H 0.02 0.28 -0.21 -0.55 8.47 8.01 1x0cA1 MET 456 HA 0.01 0.19 0.90 -0.75 4.52 4.86 1x0cA1 MET 456 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 1x0cA1 MET 456 HB3 0.01 0.18 -0.32 -0.04 2.03 1.86 1x0cA1 MET 456 HG2 0.02 0.07 -0.17 -0.04 2.63 2.51 1x0cA1 MET 456 HG3 0.03 -0.15 -0.34 -0.04 2.56 2.06 1x0cA1 MET 456 HE3 0.04 0.02 -0.15 -0.04 2.10 1.97 1x0cA1 THR 457 H -0.01 0.19 0.18 -0.55 8.28 8.09 1x0cA1 THR 457 HA -0.03 0.29 0.87 -0.75 4.39 4.77 1x0cA1 THR 457 HB -0.03 -0.05 -0.07 -0.04 4.32 4.13 1x0cA1 THR 457 HG23 -0.05 -0.01 -0.40 -0.04 1.22 0.72 1x0cA1 VAL 458 H -0.04 0.73 0.30 -0.55 8.24 8.68 1x0cA1 VAL 458 HA -0.05 0.19 0.95 -0.75 4.13 4.47 1x0cA1 VAL 458 HB -0.02 -0.02 0.21 -0.04 2.12 2.26 1x0cA1 VAL 458 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.59 1x0cA1 VAL 458 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 1x0cA1 ARG 459 H -0.10 0.74 0.42 -0.55 8.46 8.96 1x0cA1 ARG 459 HA -0.16 0.42 1.07 -0.75 4.34 4.93 1x0cA1 ARG 459 HB2 -0.08 -0.04 -0.23 -0.04 1.90 1.51 1x0cA1 ARG 459 HB3 -0.08 -0.02 -0.01 -0.04 1.80 1.65 1x0cA1 ARG 459 HG2 -0.10 -0.00 -0.10 -0.04 1.67 1.43 1x0cA1 ARG 459 HG3 -0.10 0.03 0.04 -0.04 1.67 1.60 1x0cA1 ARG 459 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1x0cA1 ARG 459 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.03 1x0cA1 ASN 460 H -0.18 0.40 0.38 -0.55 8.53 8.58 1x0cA1 ASN 460 HA -0.21 0.14 0.57 -0.75 4.76 4.51 1x0cA1 ASN 460 HB2 -0.12 -0.01 0.06 -0.04 2.88 2.77 1x0cA1 ASN 460 HB3 -0.13 -0.14 0.18 -0.04 2.79 2.66 1x0cA1 ASN 460 HD21 -0.09 0.03 0.05 -0.04 7.03 6.98 1x0cA1 ASN 460 HD22 -0.09 -0.03 0.11 -0.04 7.74 7.69 1x0cA1 ILE 461 H -0.41 0.57 0.34 -0.55 8.25 8.20 1x0cA1 ILE 461 HA -0.47 0.19 1.05 -0.75 4.18 4.19 1x0cA1 ILE 461 HB -0.94 -0.11 0.06 -0.04 1.89 0.86 1x0cA1 ILE 461 HG12 -0.40 -0.05 -0.50 -0.04 1.49 0.50 1x0cA1 ILE 461 HG13 -0.54 0.01 -0.22 -0.04 1.21 0.42 1x0cA1 ILE 461 HG23 -1.35 0.00 -0.18 -0.04 0.93 -0.64 1x0cA1 ILE 461 HD13 -0.31 0.03 -0.27 -0.04 0.88 0.28 1x0cA1 THR 462 H -0.51 0.67 0.34 -0.55 8.28 8.22 1x0cA1 THR 462 HA -0.51 0.21 1.11 -0.75 4.39 4.45 1x0cA1 THR 462 HB -0.17 0.03 0.22 -0.04 4.32 4.35 1x0cA1 THR 462 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.92 1x0cA1 TRP 463 H -0.31 0.74 0.32 -0.55 7.97 8.17 1x0cA1 TRP 463 HA 0.09 0.24 1.01 -0.75 4.62 5.20 1x0cA1 TRP 463 HB2 -0.76 -0.05 0.22 -0.04 3.23 2.60 1x0cA1 TRP 463 HB3 -0.56 0.01 0.05 -0.04 3.23 2.68 1x0cA1 TRP 463 HD1 -0.15 0.06 -0.03 -0.04 7.22 7.05 1x0cA1 TRP 463 HE1 -0.60 0.03 -0.15 -0.04 10.20 9.44 1x0cA1 TRP 463 HE3 -1.40 -0.03 -0.14 -0.04 7.59 5.99 1x0cA1 TRP 463 HZ2 -0.81 0.05 -0.17 -0.04 7.44 6.47 1x0cA1 TRP 463 HZ3 -0.42 -0.02 -0.17 -0.04 7.13 6.48 1x0cA1 TRP 463 HH2 -0.43 0.01 -0.19 -0.04 7.19 6.54 1x0cA1 SER 464 H 0.39 0.70 0.37 -0.55 8.46 9.37 1x0cA1 SER 464 HA 0.20 0.28 1.28 -0.75 4.49 5.49 1x0cA1 SER 464 HB2 0.10 0.01 0.15 -0.04 3.95 4.17 1x0cA1 SER 464 HB3 0.06 -0.07 0.01 -0.04 3.93 3.89 1x0cA1 ASN 465 H 0.18 0.69 0.57 -0.55 8.53 9.43 1x0cA1 ASN 465 HA 0.15 0.09 0.52 -0.75 4.76 4.76 1x0cA1 ASN 465 HB2 0.09 -0.14 0.13 -0.04 2.88 2.92 1x0cA1 ASN 465 HB3 0.06 -0.01 0.26 -0.04 2.79 3.06 1x0cA1 ASN 465 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 1x0cA1 ASN 465 HD22 0.07 -0.03 -0.07 -0.04 7.74 7.66 1x0cA1 PHE 466 H 0.41 0.52 0.21 -0.55 8.34 8.93 1x0cA1 PHE 466 HA 0.05 0.23 0.95 -0.75 4.62 5.10 1x0cA1 PHE 466 HB2 0.19 -0.01 0.11 -0.04 3.15 3.40 1x0cA1 PHE 466 HB3 0.01 -0.02 -0.02 -0.04 3.06 2.99 1x0cA1 PHE 466 HD2 0.02 -0.01 -0.29 -0.04 7.28 6.96 1x0cA1 PHE 466 HE2 0.13 0.08 -0.11 -0.04 7.38 7.44 1x0cA1 PHE 466 HZ 0.31 0.00 -0.09 -0.04 7.32 7.50 1x0cA1 ARG 467 H -0.01 0.66 0.46 -0.55 8.46 9.02 1x0cA1 ARG 467 HA 0.06 0.11 1.02 -0.75 4.34 4.77 1x0cA1 ARG 467 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.92 1x0cA1 ARG 467 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 1x0cA1 ARG 467 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 1x0cA1 ARG 467 HG3 0.03 0.03 -0.52 -0.04 1.67 1.16 1x0cA1 ARG 467 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1x0cA1 ARG 467 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 1x0cA1 ALA 468 H 0.01 0.86 0.36 -0.55 8.40 9.08 1x0cA1 ALA 468 HA -0.04 0.25 1.07 -0.75 4.34 4.86 1x0cA1 ALA 468 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 1x0cA1 GLU 469 H -0.11 0.61 0.22 -0.55 8.60 8.77 1x0cA1 GLU 469 HA -0.09 -0.02 0.72 -0.75 4.29 4.15 1x0cA1 GLU 469 HB2 -0.25 0.17 0.19 -0.04 2.09 2.16 1x0cA1 GLU 469 HB3 -0.17 -0.05 0.12 -0.04 1.99 1.86 1x0cA1 GLU 469 HG2 -0.09 -0.02 -0.02 -0.04 2.34 2.17 1x0cA1 GLU 469 HG3 -0.11 0.05 -0.10 -0.04 2.34 2.13 1x0cA1 GLY 470 H -0.08 -0.00 0.18 -0.55 8.43 7.98 1x0cA1 GLY 470 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.77 1x0cA1 GLY 470 HA3 -0.04 0.15 0.47 -0.51 4.01 4.07 1x0cA1 SER 471 H 0.02 0.06 0.12 -0.55 8.46 8.12 1x0cA1 SER 471 HA 0.02 0.12 0.24 -0.75 4.49 4.12 1x0cA1 SER 471 HB2 0.09 0.01 -0.38 -0.04 3.95 3.63 1x0cA1 SER 471 HB3 0.05 -0.02 -0.11 -0.04 3.93 3.81 1x0cA1 SER 472 H 0.05 0.43 0.33 -0.55 8.46 8.72 1x0cA1 SER 472 HA 0.11 0.15 0.89 -0.75 4.49 4.88 1x0cA1 SER 472 HB2 -0.01 0.04 -0.16 -0.04 3.95 3.78 1x0cA1 SER 472 HB3 -0.08 0.03 0.07 -0.04 3.93 3.91 1x0cA1 SER 473 H 0.15 0.10 0.04 -0.55 8.46 8.20 1x0cA1 SER 473 HA 0.08 0.06 0.40 -0.75 4.49 4.27 1x0cA1 SER 473 HB2 -0.30 0.13 0.06 -0.04 3.95 3.80 1x0cA1 SER 473 HB3 -0.17 -0.03 -0.00 -0.04 3.93 3.68 1x0cA1 ALA 474 H -0.12 0.56 0.15 -0.55 8.40 8.44 1x0cA1 ALA 474 HA 0.08 0.21 0.29 -0.75 4.34 4.17 1x0cA1 ALA 474 HB3 -0.27 -0.06 -0.48 -0.04 1.41 0.55 1x0cA1 LEU 475 H 0.02 0.24 0.10 -0.55 8.37 8.19 1x0cA1 LEU 475 HA -0.06 0.06 0.42 -0.75 4.35 4.02 1x0cA1 LEU 475 HB2 -0.18 0.08 0.10 -0.04 1.64 1.59 1x0cA1 LEU 475 HB3 -0.06 -0.04 0.10 -0.04 1.64 1.60 1x0cA1 LEU 475 HG 0.33 -0.00 -0.25 -0.04 1.64 1.69 1x0cA1 LEU 475 HD13 -0.19 -0.00 -0.01 -0.04 0.93 0.69 1x0cA1 LEU 475 HD23 -0.52 -0.01 -0.07 -0.04 0.89 0.25 1x0cA1 PHE 476 H -0.41 0.14 -0.07 -0.55 8.34 7.44 1x0cA1 PHE 476 HA -0.14 0.19 0.55 -0.75 4.62 4.47 1x0cA1 PHE 476 HB2 0.06 0.12 0.01 -0.04 3.15 3.29 1x0cA1 PHE 476 HB3 0.19 0.02 -0.21 -0.04 3.06 3.01 1x0cA1 PHE 476 HD2 -0.01 0.04 -0.26 -0.04 7.28 7.00 1x0cA1 PHE 476 HE2 0.06 -0.01 -0.30 -0.04 7.38 7.09 1x0cA1 PHE 476 HZ 0.06 -0.03 -0.21 -0.04 7.32 7.10 1x0cA1 ARG 477 H -0.21 0.57 0.05 -0.55 8.46 8.33 1x0cA1 ARG 477 HA -1.39 0.05 0.73 -0.75 4.34 2.97 1x0cA1 ARG 477 HB2 -0.71 0.11 0.08 -0.04 1.90 1.33 1x0cA1 ARG 477 HB3 -2.08 -0.02 0.03 -0.04 1.80 -0.31 1x0cA1 ARG 477 HG2 -1.78 -0.04 0.09 -0.04 1.67 -0.10 1x0cA1 ARG 477 HG3 -0.72 -0.11 -0.42 -0.04 1.67 0.38 1x0cA1 ARG 477 HD2 -0.38 0.18 -0.13 -0.04 3.22 2.85 1x0cA1 ARG 477 HD3 -0.40 -0.07 -0.06 -0.04 3.22 2.66 1x0cA1 ILE 478 H 0.04 0.57 0.14 -0.55 8.25 8.45 1x0cA1 ILE 478 HA -0.16 0.06 1.12 -0.75 4.18 4.44 1x0cA1 ILE 478 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 1x0cA1 ILE 478 HG12 0.11 0.01 -0.36 -0.04 1.49 1.21 1x0cA1 ILE 478 HG13 0.16 -0.09 -0.33 -0.04 1.21 0.91 1x0cA1 ILE 478 HG23 -0.10 -0.01 -0.37 -0.04 0.93 0.41 1x0cA1 ILE 478 HD13 0.26 -0.01 -0.19 -0.04 0.88 0.91 1x0cA1 ASN 479 H -0.16 0.49 0.25 -0.55 8.53 8.56 1x0cA1 ASN 479 HA 0.05 0.17 0.70 -0.75 4.76 4.92 1x0cA1 ASN 479 HB2 -0.25 0.22 0.04 -0.04 2.88 2.85 1x0cA1 ASN 479 HB3 -0.73 -0.09 -0.13 -0.04 2.79 1.79 1x0cA1 ASN 479 HD21 0.37 -0.06 -0.02 -0.04 7.03 7.28 1x0cA1 ASN 479 HD22 0.13 0.18 0.08 -0.04 7.74 8.09 1x0cA1 PRO 480 HA -0.29 0.14 0.56 -0.51 4.44 4.33 1x0cA1 PRO 480 HB2 -0.09 -0.08 0.09 -0.04 2.28 2.16 1x0cA1 PRO 480 HB3 -0.22 0.08 -0.00 -0.04 2.02 1.84 1x0cA1 PRO 480 HG2 -0.09 -0.00 -0.06 -0.04 2.03 1.84 1x0cA1 PRO 480 HG3 -0.19 0.00 -0.15 -0.04 2.03 1.66 1x0cA1 PRO 480 HD2 0.17 0.19 0.10 -0.04 3.68 4.11 1x0cA1 PRO 480 HD3 0.06 0.35 0.16 -0.04 3.65 4.18 1x0cA1 ILE 481 H -0.59 0.51 0.03 -0.55 8.25 7.65 1x0cA1 ILE 481 HA -0.88 -0.01 0.30 -0.75 4.18 2.85 1x0cA1 ILE 481 HB -0.30 -0.06 -0.02 -0.04 1.89 1.47 1x0cA1 ILE 481 HG12 -0.33 0.15 0.02 -0.04 1.49 1.29 1x0cA1 ILE 481 HG13 -0.17 -0.06 -0.29 -0.04 1.21 0.65 1x0cA1 ILE 481 HG23 -1.17 0.03 -0.19 -0.04 0.93 -0.44 1x0cA1 ILE 481 HD13 -0.12 0.05 -0.44 -0.04 0.88 0.33 1x0cA1 GLN 482 H -0.19 0.33 -0.33 -0.55 8.47 7.74 1x0cA1 GLN 482 HA -0.02 0.14 0.51 -0.75 4.36 4.24 1x0cA1 GLN 482 HB2 -0.01 0.06 0.04 -0.04 2.15 2.19 1x0cA1 GLN 482 HB3 -0.03 -0.13 -0.10 -0.04 2.02 1.72 1x0cA1 GLN 482 HG2 -0.02 0.23 -0.37 -0.04 2.40 2.19 1x0cA1 GLN 482 HG3 -0.01 0.23 -0.17 -0.04 2.39 2.40 1x0cA1 GLN 482 HE21 0.04 0.10 0.01 -0.04 6.97 7.07 1x0cA1 GLN 482 HE22 -0.00 0.04 -0.13 -0.04 7.69 7.55 1x0cA1 ASN 483 H -0.02 0.46 0.28 -0.55 8.53 8.70 1x0cA1 ASN 483 HA -0.07 0.14 0.52 -0.75 4.76 4.59 1x0cA1 ASN 483 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.91 1x0cA1 ASN 483 HB3 -0.04 -0.00 0.07 -0.04 2.79 2.78 1x0cA1 ASN 483 HD21 0.01 0.38 0.08 -0.04 7.03 7.46 1x0cA1 ASN 483 HD22 -0.01 -0.02 -0.17 -0.04 7.74 7.51 1x0cA1 LEU 484 H -0.12 0.64 0.45 -0.55 8.37 8.80 1x0cA1 LEU 484 HA -0.07 0.27 1.04 -0.75 4.35 4.84 1x0cA1 LEU 484 HB2 -0.16 -0.12 0.21 -0.04 1.64 1.53 1x0cA1 LEU 484 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 1x0cA1 LEU 484 HG -0.12 0.08 -0.06 -0.04 1.64 1.50 1x0cA1 LEU 484 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1x0cA1 LEU 484 HD23 0.09 0.04 -0.10 -0.04 0.89 0.88 1x0cA1 ASP 485 H -0.11 0.67 0.29 -0.55 8.40 8.70 1x0cA1 ASP 485 HA -0.09 0.26 0.90 -0.75 4.63 4.95 1x0cA1 ASP 485 HB2 -0.07 0.02 -0.23 -0.04 2.71 2.39 1x0cA1 ASP 485 HB3 -0.08 -0.01 -0.00 -0.04 2.70 2.57 1x0cA1 ASN 486 H -0.11 0.57 0.30 -0.55 8.53 8.74 1x0cA1 ASN 486 HA -0.16 0.18 0.53 -0.75 4.76 4.56 1x0cA1 ASN 486 HB2 -0.11 -0.01 -0.01 -0.04 2.88 2.71 1x0cA1 ASN 486 HB3 -0.15 -0.13 0.29 -0.04 2.79 2.75 1x0cA1 ASN 486 HD21 -0.12 0.02 0.05 -0.04 7.03 6.94 1x0cA1 ASN 486 HD22 -0.11 -0.02 0.10 -0.04 7.74 7.66 1x0cA1 ILE 487 H -0.28 0.41 0.23 -0.55 8.25 8.07 1x0cA1 ILE 487 HA -0.62 0.19 0.98 -0.75 4.18 3.98 1x0cA1 ILE 487 HB -0.38 -0.07 0.09 -0.04 1.89 1.50 1x0cA1 ILE 487 HG12 -0.48 0.05 -0.20 -0.04 1.49 0.82 1x0cA1 ILE 487 HG13 -0.24 -0.09 -0.40 -0.04 1.21 0.44 1x0cA1 ILE 487 HG23 -1.09 -0.00 -0.19 -0.04 0.93 -0.39 1x0cA1 ILE 487 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 1x0cA1 SER 488 H -0.65 0.78 0.35 -0.55 8.46 8.39 1x0cA1 SER 488 HA -0.50 0.22 1.23 -0.75 4.49 4.68 1x0cA1 SER 488 HB2 -0.30 -0.01 0.13 -0.04 3.95 3.73 1x0cA1 SER 488 HB3 -0.24 -0.01 -0.07 -0.04 3.93 3.57 1x0cA1 ILE 489 H -0.40 0.75 0.35 -0.55 8.25 8.40 1x0cA1 ILE 489 HA -0.21 0.30 0.94 -0.75 4.18 4.46 1x0cA1 ILE 489 HB -0.26 -0.02 0.33 -0.04 1.89 1.90 1x0cA1 ILE 489 HG12 -0.56 0.05 -0.02 -0.04 1.49 0.92 1x0cA1 ILE 489 HG13 -0.48 -0.03 -0.20 -0.04 1.21 0.46 1x0cA1 ILE 489 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1x0cA1 ILE 489 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.56 1x0cA1 LYS 490 H -0.01 0.65 0.25 -0.55 8.42 8.75 1x0cA1 LYS 490 HA 0.01 0.13 0.99 -0.75 4.32 4.69 1x0cA1 LYS 490 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1x0cA1 LYS 490 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1x0cA1 LYS 490 HG2 -0.06 0.02 -0.15 -0.04 1.46 1.23 1x0cA1 LYS 490 HG3 -0.11 -0.04 -0.49 -0.04 1.46 0.79 1x0cA1 LYS 490 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.53 1x0cA1 LYS 490 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1x0cA1 LYS 490 HE2 -0.12 0.01 -0.11 -0.04 2.99 2.73 1x0cA1 LYS 490 HE3 -0.07 0.00 -0.07 -0.04 2.99 2.81 1x0cA1 ASN 491 H 0.08 0.68 0.19 -0.55 8.53 8.94 1x0cA1 ASN 491 HA 0.12 0.21 0.58 -0.75 4.76 4.91 1x0cA1 ASN 491 HB2 0.11 0.02 0.56 -0.04 2.88 3.53 1x0cA1 ASN 491 HB3 0.10 0.02 0.20 -0.04 2.79 3.06 1x0cA1 ASN 491 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 1x0cA1 ASN 491 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1x0cA1 VAL 492 H 0.20 0.64 0.24 -0.55 8.24 8.77 1x0cA1 VAL 492 HA 0.22 0.37 0.85 -0.75 4.13 4.81 1x0cA1 VAL 492 HB 0.20 0.03 -0.14 -0.04 2.12 2.17 1x0cA1 VAL 492 HG13 0.11 -0.03 -0.01 -0.04 0.97 1.00 1x0cA1 VAL 492 HG23 0.12 -0.00 -0.15 -0.04 0.95 0.88 1x0cA1 SER 493 H 0.13 0.49 0.32 -0.55 8.46 8.86 1x0cA1 SER 493 HA 0.15 0.24 1.19 -0.75 4.49 5.31 1x0cA1 SER 493 HB2 0.03 0.04 -0.00 -0.04 3.95 3.98 1x0cA1 SER 493 HB3 0.07 -0.01 0.01 -0.04 3.93 3.96 1x0cA1 ILE 494 H 0.06 0.76 0.37 -0.55 8.25 8.89 1x0cA1 ILE 494 HA -0.04 0.18 0.95 -0.75 4.18 4.52 1x0cA1 ILE 494 HB -0.11 0.01 0.18 -0.04 1.89 1.93 1x0cA1 ILE 494 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.41 1x0cA1 ILE 494 HG13 0.15 -0.08 -0.28 -0.04 1.21 0.96 1x0cA1 ILE 494 HG23 -0.52 -0.02 -0.21 -0.04 0.93 0.14 1x0cA1 ILE 494 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 1x0cA1 GLU 495 H -0.07 0.66 0.25 -0.55 8.60 8.89 1x0cA1 GLU 495 HA -0.06 -0.05 0.49 -0.75 4.29 3.92 1x0cA1 GLU 495 HB2 -0.06 -0.02 0.22 -0.04 2.09 2.19 1x0cA1 GLU 495 HB3 -0.06 0.27 0.21 -0.04 1.99 2.37 1x0cA1 GLU 495 HG2 -0.04 0.02 -0.21 -0.04 2.34 2.08 1x0cA1 GLU 495 HG3 -0.04 -0.04 0.08 -0.04 2.34 2.30 1x0cA1 SER 496 H -0.11 0.50 0.06 -0.55 8.46 8.37 1x0cA1 SER 496 HA -0.10 0.09 0.44 -0.75 4.49 4.16 1x0cA1 SER 496 HB2 0.02 0.00 0.08 -0.04 3.95 4.00 1x0cA1 SER 496 HB3 -0.02 0.04 -0.22 -0.04 3.93 3.69 1x0cA1 PHE 497 H 0.13 0.14 0.11 -0.55 8.34 8.17 1x0cA1 PHE 497 HA 0.04 0.20 0.95 -0.75 4.62 5.06 1x0cA1 PHE 497 HB2 0.03 -0.07 0.07 -0.04 3.15 3.13 1x0cA1 PHE 497 HB3 0.03 0.13 -0.04 -0.04 3.06 3.14 1x0cA1 PHE 497 HD2 0.03 0.08 -0.08 -0.04 7.28 7.27 1x0cA1 PHE 497 HE2 0.05 0.11 -0.09 -0.04 7.38 7.40 1x0cA1 PHE 497 HZ 0.23 0.05 -0.04 -0.04 7.32 7.53 1x0cA1 GLU 498 H 0.27 0.54 0.13 -0.55 8.60 8.99 1x0cA1 GLU 498 HA 0.11 0.10 0.36 -0.75 4.29 4.12 1x0cA1 GLU 498 HB2 0.14 -0.04 -0.15 -0.04 2.09 1.99 1x0cA1 GLU 498 HB3 0.11 0.04 -0.06 -0.04 1.99 2.05 1x0cA1 GLU 498 HG2 0.13 0.04 -0.17 -0.04 2.34 2.30 1x0cA1 GLU 498 HG3 0.15 -0.03 -0.48 -0.04 2.34 1.94 1x0cA1 PRO 499 HA 0.05 0.06 0.47 -0.51 4.44 4.51 1x0cA1 PRO 499 HB2 0.04 -0.15 0.01 -0.04 2.28 2.14 1x0cA1 PRO 499 HB3 0.05 0.10 0.12 -0.04 2.02 2.25 1x0cA1 PRO 499 HG2 0.07 -0.11 0.05 -0.04 2.03 2.00 1x0cA1 PRO 499 HG3 0.06 0.28 0.14 -0.04 2.03 2.48 1x0cA1 PRO 499 HD2 0.09 0.03 0.21 -0.04 3.68 3.97 1x0cA1 PRO 499 HD3 0.07 0.32 0.23 -0.04 3.65 4.24 1x0cA1 LEU 500 H 0.02 0.19 0.16 -0.55 8.37 8.20 1x0cA1 LEU 500 HA -0.02 0.05 0.38 -0.75 4.35 4.01 1x0cA1 LEU 500 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1x0cA1 LEU 500 HB3 -0.01 0.02 0.01 -0.04 1.64 1.63 1x0cA1 LEU 500 HG -0.00 0.04 0.08 -0.04 1.64 1.71 1x0cA1 LEU 500 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1x0cA1 LEU 500 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.78 1x0cA1 SER 501 H 0.02 0.07 -0.23 -0.55 8.46 7.78 1x0cA1 SER 501 HA 0.02 0.09 0.32 -0.75 4.49 4.16 1x0cA1 SER 501 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1x0cA1 SER 501 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 1x0cA1 ILE 502 H 0.04 0.31 -0.45 -0.55 8.25 7.61 1x0cA1 ILE 502 HA 0.05 0.21 0.74 -0.75 4.18 4.42 1x0cA1 ILE 502 HB 0.07 0.23 -0.04 -0.04 1.89 2.12 1x0cA1 ILE 502 HG12 0.06 0.16 -0.10 -0.04 1.49 1.57 1x0cA1 ILE 502 HG13 0.06 -0.18 -0.44 -0.04 1.21 0.61 1x0cA1 ILE 502 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 1x0cA1 ILE 502 HD13 0.11 -0.02 -0.28 -0.04 0.88 0.65 1x0cA1 ASN 503 H 0.02 0.41 -0.38 -0.55 8.53 8.03 1x0cA1 ASN 503 HA 0.01 -0.01 0.29 -0.75 4.76 4.31 1x0cA1 ASN 503 HB2 0.03 0.07 -0.08 -0.04 2.88 2.86 1x0cA1 ASN 503 HB3 0.05 0.02 -0.14 -0.04 2.79 2.68 1x0cA1 ASN 503 HD21 0.07 0.01 0.02 -0.04 7.03 7.09 1x0cA1 ASN 503 HD22 0.05 -0.04 0.05 -0.04 7.74 7.76 1x0cA1 THR 504 H 0.00 0.09 -0.19 -0.55 8.28 7.63 1x0cA1 THR 504 HA -0.04 0.29 0.79 -0.75 4.39 4.67 1x0cA1 THR 504 HB -0.10 -0.06 -0.07 -0.04 4.32 4.05 1x0cA1 THR 504 HG23 0.06 0.06 -0.57 -0.04 1.22 0.73 1x0cA1 THR 505 H -0.06 -0.01 -0.03 -0.55 8.28 7.63 1x0cA1 THR 505 HA -0.08 0.13 0.91 -0.75 4.39 4.59 1x0cA1 THR 505 HB -0.64 0.06 -0.07 -0.04 4.32 3.63 1x0cA1 THR 505 HG23 0.09 0.08 -0.17 -0.04 1.22 1.18 1x0cA1 GLU 506 H -0.09 -0.01 -0.08 -0.55 8.60 7.87 1x0cA1 GLU 506 HA -0.17 0.29 0.71 -0.75 4.29 4.37 1x0cA1 GLU 506 HB2 0.04 -0.03 0.02 -0.04 2.09 2.08 1x0cA1 GLU 506 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 1x0cA1 GLU 506 HG2 -0.07 0.06 0.01 -0.04 2.34 2.30 1x0cA1 GLU 506 HG3 -0.07 -0.11 -0.00 -0.04 2.34 2.11 1x0cA1 SER 507 H -0.20 0.55 0.41 -0.55 8.46 8.67 1x0cA1 SER 507 HA -0.60 0.31 0.77 -0.75 4.49 4.21 1x0cA1 SER 507 HB2 -0.52 -0.11 0.15 -0.04 3.95 3.42 1x0cA1 SER 507 HB3 -1.85 0.07 0.07 -0.04 3.93 2.18 1x0cA1 TRP 508 H -0.61 0.51 0.34 -0.55 7.97 7.66 1x0cA1 TRP 508 HA -0.02 -0.11 0.35 -0.75 4.62 4.09 1x0cA1 TRP 508 HB2 0.01 0.07 0.04 -0.04 3.23 3.31 1x0cA1 TRP 508 HB3 -0.03 -0.00 -0.11 -0.04 3.23 3.05 1x0cA1 TRP 508 HD1 -0.05 -0.01 -0.26 -0.04 7.22 6.85 1x0cA1 TRP 508 HE1 -0.03 0.01 -0.08 -0.04 10.20 10.06 1x0cA1 TRP 508 HE3 0.03 0.10 -0.66 -0.04 7.59 7.02 1x0cA1 TRP 508 HZ2 -0.02 0.03 -0.06 -0.04 7.44 7.35 1x0cA1 TRP 508 HZ3 -0.02 0.03 -0.58 -0.04 7.13 6.53 1x0cA1 TRP 508 HH2 -0.02 0.04 -0.13 -0.04 7.19 7.04 1x0cA1 MET 509 H 0.38 0.60 -0.08 -0.55 8.47 8.83 1x0cA1 MET 509 HA 0.44 0.49 0.62 -0.75 4.52 5.31 1x0cA1 MET 509 HB2 0.27 0.02 -0.18 -0.04 2.15 2.22 1x0cA1 MET 509 HB3 0.24 -0.20 0.10 -0.04 2.03 2.13 1x0cA1 MET 509 HG2 0.22 0.01 -0.11 -0.04 2.63 2.72 1x0cA1 MET 509 HG3 -0.00 0.18 0.01 -0.04 2.56 2.71 1x0cA1 MET 509 HE3 -1.02 0.01 -0.12 -0.04 2.10 0.92 1x0cA1 PRO 510 HA 0.01 -0.04 0.65 -0.51 4.44 4.56 1x0cA1 PRO 510 HB2 -0.28 0.11 0.04 -0.04 2.28 2.11 1x0cA1 PRO 510 HB3 -0.20 -0.01 0.09 -0.04 2.02 1.86 1x0cA1 PRO 510 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 1x0cA1 PRO 510 HG3 -0.59 0.03 -0.02 -0.04 2.03 1.41 1x0cA1 PRO 510 HD2 0.37 0.38 0.13 -0.04 3.68 4.51 1x0cA1 PRO 510 HD3 0.11 0.04 -0.02 -0.04 3.65 3.74 1x0cA1 VAL 511 H -0.10 0.02 0.22 -0.55 8.24 7.83 1x0cA1 VAL 511 HA -0.22 0.10 0.52 -0.75 4.13 3.78 1x0cA1 VAL 511 HB -0.43 -0.13 0.15 -0.04 2.12 1.67 1x0cA1 VAL 511 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.94 1x0cA1 VAL 511 HG23 -0.44 0.04 -0.02 -0.04 0.95 0.49 1x0cA1 TRP 512 H 0.20 0.19 0.25 -0.55 7.97 8.06 1x0cA1 TRP 512 HA -0.03 0.31 1.03 -0.75 4.62 5.17 1x0cA1 TRP 512 HB2 -0.00 0.07 0.06 -0.04 3.23 3.31 1x0cA1 TRP 512 HB3 -0.01 -0.06 -0.06 -0.04 3.23 3.05 1x0cA1 TRP 512 HD1 -0.11 0.29 -0.36 -0.04 7.22 7.00 1x0cA1 TRP 512 HE1 -0.36 0.00 -0.09 -0.04 10.20 9.71 1x0cA1 TRP 512 HE3 0.05 0.01 -0.13 -0.04 7.59 7.48 1x0cA1 TRP 512 HZ2 0.12 0.03 -0.06 -0.04 7.44 7.49 1x0cA1 TRP 512 HZ3 0.07 -0.08 -0.35 -0.04 7.13 6.73 1x0cA1 TRP 512 HH2 0.11 -0.14 -0.02 -0.04 7.19 7.10 1x0cA1 TYR 513 H 0.18 0.61 0.38 -0.55 8.29 8.92 1x0cA1 TYR 513 HA 0.12 0.19 0.86 -0.75 4.56 4.98 1x0cA1 TYR 513 HB2 -0.03 -0.05 -0.02 -0.04 3.06 2.92 1x0cA1 TYR 513 HB3 0.02 0.01 -0.13 -0.04 2.98 2.84 1x0cA1 TYR 513 HD2 -0.04 0.09 -0.26 -0.04 7.15 6.91 1x0cA1 TYR 513 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.67 1x0cA1 ASP 514 H 0.21 0.60 -0.01 -0.55 8.40 8.65 1x0cA1 ASP 514 HA 0.15 0.12 0.18 -0.75 4.63 4.33 1x0cA1 ASP 514 HB2 0.10 0.16 0.07 -0.04 2.71 3.01 1x0cA1 ASP 514 HB3 0.10 -0.28 0.14 -0.04 2.70 2.61 1x0cA1 LEU 515 H 0.11 0.71 0.17 -0.55 8.37 8.80 1x0cA1 LEU 515 HA 0.01 0.42 0.47 -0.75 4.35 4.49 1x0cA1 LEU 515 HB2 0.05 -0.05 0.10 -0.04 1.64 1.70 1x0cA1 LEU 515 HB3 0.06 -0.05 0.12 -0.04 1.64 1.73 1x0cA1 LEU 515 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 1x0cA1 LEU 515 HD13 -0.28 0.01 0.12 -0.04 0.93 0.73 1x0cA1 LEU 515 HD23 0.09 0.00 0.00 -0.04 0.89 0.95 1x0cA1 ASN 516 H 0.05 -0.06 -0.13 -0.55 8.53 7.84 1x0cA1 ASN 516 HA 0.01 0.30 0.91 -0.75 4.76 5.23 1x0cA1 ASN 516 HB2 0.04 -0.08 0.07 -0.04 2.88 2.86 1x0cA1 ASN 516 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 1x0cA1 ASN 516 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 1x0cA1 ASN 516 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1x0cA1 ASN 517 H 0.04 -0.10 -0.04 -0.55 8.53 7.89 1x0cA1 ASN 517 HA 0.02 0.35 1.02 -0.75 4.76 5.39 1x0cA1 ASN 517 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 1x0cA1 ASN 517 HB3 0.03 0.06 -0.06 -0.04 2.79 2.77 1x0cA1 ASN 517 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1x0cA1 ASN 517 HD22 0.03 0.07 -0.04 -0.04 7.74 7.77 1x0cA1 GLY 518 H 0.05 0.31 -0.07 -0.55 8.43 8.18 1x0cA1 GLY 518 HA2 0.07 0.13 0.26 -0.51 4.01 3.96 1x0cA1 GLY 518 HA3 0.01 0.11 0.36 -0.51 4.01 3.97 1x0cA1 LYS 519 H 0.09 -0.08 -0.36 -0.55 8.42 7.52 1x0cA1 LYS 519 HA 0.11 0.11 0.46 -0.75 4.32 4.25 1x0cA1 LYS 519 HB2 0.06 0.03 0.02 -0.04 1.87 1.94 1x0cA1 LYS 519 HB3 0.08 -0.15 0.03 -0.04 1.79 1.71 1x0cA1 LYS 519 HG2 0.07 0.17 -0.16 -0.04 1.46 1.50 1x0cA1 LYS 519 HG3 0.06 0.00 0.04 -0.04 1.46 1.53 1x0cA1 LYS 519 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1x0cA1 LYS 519 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 1x0cA1 LYS 519 HE2 0.04 0.06 -0.02 -0.04 2.99 3.03 1x0cA1 LYS 519 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1x0cA1 GLN 520 H 0.15 0.11 0.19 -0.55 8.47 8.37 1x0cA1 GLN 520 HA -0.11 0.15 0.63 -0.75 4.36 4.28 1x0cA1 GLN 520 HB2 0.19 -0.02 0.16 -0.04 2.15 2.43 1x0cA1 GLN 520 HB3 0.06 -0.05 0.10 -0.04 2.02 2.09 1x0cA1 GLN 520 HG2 -0.08 0.23 -0.05 -0.04 2.40 2.46 1x0cA1 GLN 520 HG3 -0.60 0.03 0.07 -0.04 2.39 1.85 1x0cA1 GLN 520 HE21 0.03 -0.05 0.01 -0.04 6.97 6.93 1x0cA1 GLN 520 HE22 0.10 0.02 -0.00 -0.04 7.69 7.77 1x0cA1 ILE 521 H -0.04 0.64 0.22 -0.55 8.25 8.53 1x0cA1 ILE 521 HA 0.05 -0.02 0.40 -0.75 4.18 3.85 1x0cA1 ILE 521 HB 0.15 -0.03 -0.00 -0.04 1.89 1.97 1x0cA1 ILE 521 HG12 0.16 -0.04 -0.53 -0.04 1.49 1.04 1x0cA1 ILE 521 HG13 0.19 0.15 -0.33 -0.04 1.21 1.18 1x0cA1 ILE 521 HG23 -0.03 0.07 -0.40 -0.04 0.93 0.53 1x0cA1 ILE 521 HD13 0.09 -0.03 -0.48 -0.04 0.88 0.42 1x0cA1 THR 522 H 0.00 0.09 0.18 -0.55 8.28 8.00 1x0cA1 THR 522 HA 0.07 0.20 0.88 -0.75 4.39 4.78 1x0cA1 THR 522 HB -0.01 0.01 -0.00 -0.04 4.32 4.28 1x0cA1 THR 522 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1x0cA1 VAL 523 H -0.14 0.26 0.18 -0.55 8.24 7.99 1x0cA1 VAL 523 HA -0.24 0.19 0.93 -0.75 4.13 4.26 1x0cA1 VAL 523 HB -0.58 -0.05 0.13 -0.04 2.12 1.59 1x0cA1 VAL 523 HG13 -0.31 -0.01 -0.18 -0.04 0.97 0.43 1x0cA1 VAL 523 HG23 -1.04 0.01 -0.17 -0.04 0.95 -0.29 1x0cA1 THR 524 H -0.11 0.72 0.26 -0.55 8.28 8.60 1x0cA1 THR 524 HA -0.05 0.15 1.05 -0.75 4.39 4.79 1x0cA1 THR 524 HB -0.05 -0.01 0.19 -0.04 4.32 4.41 1x0cA1 THR 524 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1x0cA1 ASP 525 H -0.03 0.19 0.20 -0.55 8.40 8.22 1x0cA1 ASP 525 HA 0.01 0.10 0.40 -0.75 4.63 4.39 1x0cA1 ASP 525 HB2 0.01 0.02 0.03 -0.04 2.71 2.72 1x0cA1 ASP 525 HB3 -0.06 -0.07 0.10 -0.04 2.70 2.63 1x0cA1 PHE 526 H -0.13 0.73 0.13 -0.55 8.34 8.51 1x0cA1 PHE 526 HA -0.27 0.21 0.88 -0.75 4.62 4.69 1x0cA1 PHE 526 HB2 -0.26 -0.05 -0.10 -0.04 3.15 2.69 1x0cA1 PHE 526 HB3 -0.29 -0.00 0.10 -0.04 3.06 2.83 1x0cA1 PHE 526 HD2 -0.31 -0.06 -0.14 -0.04 7.28 6.73 1x0cA1 PHE 526 HE2 -0.41 -0.02 -0.17 -0.04 7.38 6.73 1x0cA1 PHE 526 HZ -0.44 -0.01 -0.17 -0.04 7.32 6.66 1x0cA1 SER 527 H -0.46 0.59 0.32 -0.55 8.46 8.36 1x0cA1 SER 527 HA -0.19 0.25 1.23 -0.75 4.49 5.03 1x0cA1 SER 527 HB2 -0.09 -0.02 0.02 -0.04 3.95 3.81 1x0cA1 SER 527 HB3 -0.06 -0.05 -0.07 -0.04 3.93 3.71 1x0cA1 ILE 528 H -0.19 0.70 0.45 -0.55 8.25 8.67 1x0cA1 ILE 528 HA -0.16 0.20 1.04 -0.75 4.18 4.51 1x0cA1 ILE 528 HB -0.24 -0.05 0.10 -0.04 1.89 1.65 1x0cA1 ILE 528 HG12 -0.15 0.05 -0.12 -0.04 1.49 1.24 1x0cA1 ILE 528 HG13 -0.25 -0.02 -0.46 -0.04 1.21 0.44 1x0cA1 ILE 528 HG23 0.21 -0.02 -0.15 -0.04 0.93 0.93 1x0cA1 ILE 528 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.76 1x0cA1 GLU 529 H -0.00 0.71 0.35 -0.55 8.60 9.11 1x0cA1 GLU 529 HA 0.10 0.23 1.02 -0.75 4.29 4.89 1x0cA1 GLU 529 HB2 0.00 -0.06 -0.04 -0.04 2.09 1.95 1x0cA1 GLU 529 HB3 0.00 0.00 0.18 -0.04 1.99 2.13 1x0cA1 GLU 529 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.28 1x0cA1 GLU 529 HG3 0.04 0.34 0.20 -0.04 2.34 2.89 1x0cA1 GLY 530 H 0.11 0.28 0.24 -0.55 8.43 8.51 1x0cA1 GLY 530 HA2 0.09 0.09 0.37 -0.51 4.01 4.06 1x0cA1 GLY 530 HA3 0.10 -0.00 0.49 -0.51 4.01 4.08 1x0cA1 PHE 531 H 0.27 0.10 -0.12 -0.55 8.34 8.04 1x0cA1 PHE 531 HA 0.10 0.36 0.89 -0.75 4.62 5.21 1x0cA1 PHE 531 HB2 0.15 -0.01 -0.05 -0.04 3.15 3.20 1x0cA1 PHE 531 HB3 0.17 -0.05 0.05 -0.04 3.06 3.19 1x0cA1 PHE 531 HD2 0.18 0.11 0.04 -0.04 7.28 7.57 1x0cA1 PHE 531 HE2 0.13 0.02 -0.05 -0.04 7.38 7.43 1x0cA1 PHE 531 HZ 0.25 0.10 -0.01 -0.04 7.32 7.62 1x0cA1 THR 532 H 0.29 0.65 0.45 -0.55 8.28 9.13 1x0cA1 THR 532 HA -0.23 0.13 1.00 -0.75 4.39 4.54 1x0cA1 THR 532 HB -0.05 0.15 -0.14 -0.04 4.32 4.25 1x0cA1 THR 532 HG23 0.01 -0.05 -0.30 -0.04 1.22 0.85 1x0cA1 VAL 533 H -0.20 0.61 0.15 -0.55 8.24 8.25 1x0cA1 VAL 533 HA -0.16 0.27 0.94 -0.75 4.13 4.43 1x0cA1 VAL 533 HB -0.13 -0.07 0.08 -0.04 2.12 1.95 1x0cA1 VAL 533 HG13 -0.12 0.01 -0.14 -0.04 0.97 0.69 1x0cA1 VAL 533 HG23 -0.24 0.01 -0.16 -0.04 0.95 0.51 1x0cA1 GLY 534 H -0.09 0.65 0.24 -0.55 8.43 8.69 1x0cA1 GLY 534 HA2 -0.05 0.05 0.45 -0.51 4.01 3.95 1x0cA1 GLY 534 HA3 -0.04 -0.01 0.52 -0.51 4.01 3.97 1x0cA1 ASN 535 H -0.03 0.12 0.21 -0.55 8.53 8.29 1x0cA1 ASN 535 HA -0.02 0.16 0.63 -0.75 4.76 4.78 1x0cA1 ASN 535 HB2 -0.01 -0.02 0.21 -0.04 2.88 3.02 1x0cA1 ASN 535 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.82 1x0cA1 ASN 535 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 1x0cA1 ASN 535 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 1x0cA1 THR 536 H -0.05 0.58 -0.48 -0.55 8.28 7.78 1x0cA1 THR 536 HA -0.03 0.16 1.08 -0.75 4.39 4.85 1x0cA1 THR 536 HB -0.06 0.07 0.07 -0.04 4.32 4.36 1x0cA1 THR 536 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.00 1x0cA1 THR 537 H -0.04 0.14 0.13 -0.55 8.28 7.96 1x0cA1 THR 537 HA -0.06 0.14 0.63 -0.75 4.39 4.35 1x0cA1 THR 537 HB -0.02 -0.06 0.11 -0.04 4.32 4.32 1x0cA1 THR 537 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1x0cA1 ILE 538 H -0.12 0.70 0.35 -0.55 8.25 8.62 1x0cA1 ILE 538 HA -0.10 0.03 0.65 -0.75 4.18 4.00 1x0cA1 ILE 538 HB -0.17 0.04 0.04 -0.04 1.89 1.77 1x0cA1 ILE 538 HG12 -0.66 0.07 -0.17 -0.04 1.49 0.69 1x0cA1 ILE 538 HG13 -1.37 0.01 -0.19 -0.04 1.21 -0.38 1x0cA1 ILE 538 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.75 1x0cA1 ILE 538 HD13 -0.19 0.00 -0.32 -0.04 0.88 0.33 1x0cA1 THR 539 H -0.07 0.05 0.13 -0.55 8.28 7.84 1x0cA1 THR 539 HA 0.03 0.28 0.77 -0.75 4.39 4.72 1x0cA1 THR 539 HB -0.00 -0.03 0.18 -0.04 4.32 4.43 1x0cA1 THR 539 HG23 0.01 0.07 -0.24 -0.04 1.22 1.02 1x0cA1 ALA 540 H -0.07 0.23 0.17 -0.55 8.40 8.19 1x0cA1 ALA 540 HA -0.78 0.12 0.45 -0.75 4.34 3.38 1x0cA1 ALA 540 HB3 0.03 0.04 0.16 -0.04 1.41 1.59 1x0cA1 SER 541 H -0.07 0.02 -0.25 -0.55 8.46 7.61 1x0cA1 SER 541 HA -0.04 0.16 0.45 -0.75 4.49 4.30 1x0cA1 SER 541 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1x0cA1 SER 541 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 1x0cA1 ASN 542 H -0.08 0.08 -0.15 -0.55 8.53 7.83 1x0cA1 ASN 542 HA -0.03 0.23 0.98 -0.75 4.76 5.19 1x0cA1 ASN 542 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.92 1x0cA1 ASN 542 HB3 -0.03 0.07 -0.03 -0.04 2.79 2.76 1x0cA1 ASN 542 HD21 -0.05 0.45 0.05 -0.04 7.03 7.44 1x0cA1 ASN 542 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.65 1x0cA1 ALA 543 H -0.14 0.35 -0.28 -0.55 8.40 7.78 1x0cA1 ALA 543 HA 0.02 0.01 0.35 -0.75 4.34 3.98 1x0cA1 ALA 543 HB3 -0.22 0.05 0.05 -0.04 1.41 1.26 1x0cA1 ALA 544 H 0.00 0.14 -0.24 -0.55 8.40 7.75 1x0cA1 ALA 544 HA 0.05 0.04 0.39 -0.75 4.34 4.06 1x0cA1 ALA 544 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1x0cA1 SER 545 H 0.00 0.08 -0.06 -0.55 8.46 7.94 1x0cA1 SER 545 HA 0.00 0.10 0.33 -0.75 4.49 4.17 1x0cA1 SER 545 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1x0cA1 SER 545 HB3 0.00 0.00 0.11 -0.04 3.93 4.01 1x0cA1 VAL 546 H 0.01 0.39 -0.20 -0.55 8.24 7.90 1x0cA1 VAL 546 HA 0.05 0.25 1.00 -0.75 4.13 4.67 1x0cA1 VAL 546 HB -0.02 0.02 0.02 -0.04 2.12 2.10 1x0cA1 VAL 546 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 1x0cA1 VAL 546 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.77 1x0cA1 GLY 547 H 0.06 0.27 -0.01 -0.55 8.43 8.20 1x0cA1 GLY 547 HA2 0.28 0.10 0.47 -0.51 4.01 4.35 1x0cA1 GLY 547 HA3 0.26 -0.03 0.34 -0.51 4.01 4.07 1x0cA1 ARG 548 H 0.05 0.15 -0.47 -0.55 8.46 7.63 1x0cA1 ARG 548 HA -0.05 0.21 0.26 -0.75 4.34 4.00 1x0cA1 ARG 548 HB2 -0.46 0.24 -0.06 -0.04 1.90 1.58 1x0cA1 ARG 548 HB3 -0.28 -0.16 0.10 -0.04 1.80 1.41 1x0cA1 ARG 548 HG2 -0.19 0.02 -0.12 -0.04 1.67 1.34 1x0cA1 ARG 548 HG3 -0.29 0.12 -0.40 -0.04 1.67 1.06 1x0cA1 ARG 548 HD2 -1.48 0.05 -0.18 -0.04 3.22 1.57 1x0cA1 ARG 548 HD3 -0.41 -0.13 -0.16 -0.04 3.22 2.48 1x0cA1 ILE 549 H 0.10 0.61 -0.19 -0.55 8.25 8.22 1x0cA1 ILE 549 HA -0.08 0.03 0.70 -0.75 4.18 4.08 1x0cA1 ILE 549 HB 0.23 -0.08 -0.06 -0.04 1.89 1.94 1x0cA1 ILE 549 HG12 0.07 -0.03 -0.06 -0.04 1.49 1.43 1x0cA1 ILE 549 HG13 0.31 0.15 -0.17 -0.04 1.21 1.45 1x0cA1 ILE 549 HG23 0.27 -0.01 -0.16 -0.04 0.93 0.98 1x0cA1 ILE 549 HD13 0.60 -0.02 -0.06 -0.04 0.88 1.36 1x0cA1 ASP 550 H 0.01 0.36 0.11 -0.55 8.40 8.33 1x0cA1 ASP 550 HA 0.07 0.19 0.93 -0.75 4.63 5.06 1x0cA1 ASP 550 HB2 0.03 -0.01 0.10 -0.04 2.71 2.80 1x0cA1 ASP 550 HB3 0.02 -0.04 -0.19 -0.04 2.70 2.45 1x0cA1 GLY 551 H 0.09 0.38 0.13 -0.55 8.43 8.48 1x0cA1 GLY 551 HA2 0.10 0.23 0.82 -0.51 4.01 4.65 1x0cA1 GLY 551 HA3 0.23 0.03 0.38 -0.51 4.01 4.14 1x0cA1 VAL 552 H 0.16 0.12 -0.28 -0.55 8.24 7.69 1x0cA1 VAL 552 HA 0.23 0.07 0.51 -0.75 4.13 4.19 1x0cA1 VAL 552 HB 0.17 -0.00 -0.03 -0.04 2.12 2.22 1x0cA1 VAL 552 HG13 0.14 0.05 -0.25 -0.04 0.97 0.87 1x0cA1 VAL 552 HG23 0.33 -0.00 -0.17 -0.04 0.95 1.06 1x0cA1 ASP 553 H 0.14 0.68 0.27 -0.55 8.40 8.94 1x0cA1 ASP 553 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1x0cA1 ASP 553 HB2 -0.08 0.15 0.34 -0.04 2.71 3.08 1x0cA1 ASP 553 HB3 -0.38 -0.11 0.13 -0.04 2.70 2.30 1x0cA1 PRO 554 HA 0.03 0.09 0.45 -0.51 4.44 4.49 1x0cA1 PRO 554 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 1x0cA1 PRO 554 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 1x0cA1 PRO 554 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.04 1x0cA1 PRO 554 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 1x0cA1 PRO 554 HD2 -0.04 0.05 0.27 -0.04 3.68 3.92 1x0cA1 PRO 554 HD3 -0.00 0.22 0.20 -0.04 3.65 4.02 1x0cA1 ALA 555 H -0.15 0.07 -0.36 -0.55 8.40 7.42 1x0cA1 ALA 555 HA -0.03 0.11 0.49 -0.75 4.34 4.15 1x0cA1 ALA 555 HB3 -0.26 0.01 0.06 -0.04 1.41 1.18 1x0cA1 TYR 556 H -0.06 0.40 -0.25 -0.55 8.29 7.84 1x0cA1 TYR 556 HA -0.02 0.20 0.82 -0.75 4.56 4.80 1x0cA1 TYR 556 HB2 -0.02 0.08 0.01 -0.04 3.06 3.10 1x0cA1 TYR 556 HB3 -0.07 -0.03 0.02 -0.04 2.98 2.86 1x0cA1 TYR 556 HD2 -0.02 0.11 -0.15 -0.04 7.15 7.05 1x0cA1 TYR 556 HE2 -0.00 0.24 -0.06 -0.04 6.85 6.99 1x0cA1 ALA 557 H 0.08 0.31 -0.17 -0.55 8.40 8.08 1x0cA1 ALA 557 HA 0.11 0.02 0.29 -0.75 4.34 4.00 1x0cA1 ALA 557 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 1x0cA1 GLY 558 H 0.08 0.18 -0.38 -0.55 8.43 7.75 1x0cA1 GLY 558 HA2 0.11 0.09 0.45 -0.51 4.01 4.15 1x0cA1 GLY 558 HA3 0.09 0.01 0.27 -0.51 4.01 3.86 1x0cA1 SER 559 H 0.01 0.67 -0.33 -0.55 8.46 8.27 1x0cA1 SER 559 HA -0.18 0.07 0.81 -0.75 4.49 4.44 1x0cA1 SER 559 HB2 -0.07 0.11 0.07 -0.04 3.95 4.02 1x0cA1 SER 559 HB3 -0.12 -0.24 -0.04 -0.04 3.93 3.49 1x0cA1 VAL 560 H -0.09 0.34 -0.19 -0.55 8.24 7.75 1x0cA1 VAL 560 HA -0.11 0.30 0.85 -0.75 4.13 4.41 1x0cA1 VAL 560 HB 0.05 0.06 0.14 -0.04 2.12 2.32 1x0cA1 VAL 560 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.67 1x0cA1 VAL 560 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.68 1x0cA1 HIS 561 H -0.21 0.69 0.29 -0.55 8.41 8.64 1x0cA1 HIS 561 HA 0.03 0.17 0.97 -0.75 4.63 5.04 1x0cA1 HIS 561 HB2 -0.06 -0.06 -0.00 -0.04 3.26 3.10 1x0cA1 HIS 561 HB3 -0.00 -0.03 -0.08 -0.04 3.20 3.05 1x0cA1 HIS 561 HD2 0.04 0.08 -0.27 -0.04 6.97 6.78 1x0cA1 HIS 561 HE1 -0.01 -0.10 0.05 -0.04 7.75 7.65 1x0cA1 TYR 562 H 0.30 0.19 0.15 -0.55 8.29 8.37 1x0cA1 TYR 562 HA 0.10 0.32 0.98 -0.75 4.56 5.20 1x0cA1 TYR 562 HB2 0.10 -0.10 0.23 -0.04 3.06 3.24 1x0cA1 TYR 562 HB3 0.10 0.00 0.01 -0.04 2.98 3.05 1x0cA1 TYR 562 HD2 0.16 0.05 -0.08 -0.04 7.15 7.24 1x0cA1 TYR 562 HE2 0.23 0.05 -0.10 -0.04 6.85 6.99 1x0cA1 ILE 563 H 0.07 0.53 0.20 -0.55 8.25 8.50 1x0cA1 ILE 563 HA 0.06 0.04 0.67 -0.75 4.18 4.19 1x0cA1 ILE 563 HB 0.02 -0.00 0.15 -0.04 1.89 2.02 1x0cA1 ILE 563 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 1x0cA1 ILE 563 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.11 1x0cA1 ILE 563 HG23 0.01 0.01 -0.07 -0.04 0.93 0.83 1x0cA1 ILE 563 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.66 1x0cA1 ASP 564 H 0.06 0.16 0.14 -0.55 8.40 8.22 1x0cA1 ASP 564 HA 0.06 0.22 0.80 -0.75 4.63 4.96 1x0cA1 ASP 564 HB2 0.05 0.02 0.12 -0.04 2.71 2.85 1x0cA1 ASP 564 HB3 0.05 0.03 0.08 -0.04 2.70 2.81