============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. HIS 16 0.900 4.464 -31.658 9.043 -99.200 -91.000 PHE 20 1.000 2.929 -30.323 -0.557 -99.200 -91.000 TRP 21 1.040 13.506 -32.571 -1.831 -99.200 -91.000 TRP6 21 1.020 14.649 -30.731 -0.917 -99.200 -91.000 TYR 33 0.840 19.741 -28.658 3.055 -99.200 -91.000 PHE 41 1.000 13.173 -28.978 12.416 -99.200 -91.000 PHE 46 1.000 11.538 -26.918 26.991 -99.200 -91.000 PHE 47 1.000 11.221 -22.627 22.721 -99.200 -91.000 PHE 48 1.000 2.326 -28.424 20.316 -99.200 -91.000 PHE 55 1.000 -3.940 -23.810 25.437 -99.200 -91.000 TRP 78 1.040 13.172 12.045 40.499 -99.200 -91.000 TRP6 78 1.020 10.845 11.825 40.873 -99.200 -91.000 PHE 84 1.000 26.247 13.904 35.757 -99.200 -91.000 TYR 103 0.840 3.660 1.992 5.557 -99.200 -91.000 TYR 108 0.840 0.048 5.228 9.134 -99.200 -91.000 PHE 119 1.000 11.466 3.980 11.705 -99.200 -91.000 TYR 136 0.840 19.985 22.776 30.917 -99.200 -91.000 TYR 137 0.840 24.879 18.380 32.987 -99.200 -91.000 TRP 145 1.040 16.596 4.946 17.700 -99.200 -91.000 TRP6 145 1.020 15.762 6.407 16.046 -99.200 -91.000 TYR 146 0.840 22.268 -0.235 21.070 -99.200 -91.000 PHE 160 1.000 11.405 6.185 5.920 -99.200 -91.000 PHE 161 1.000 16.055 4.998 10.593 -99.200 -91.000 HIS 164 0.900 13.189 10.206 4.985 -99.200 -91.000 TYR 166 0.840 21.943 6.701 8.308 -99.200 -91.000 PHE 167 1.000 14.531 9.692 9.909 -99.200 -91.000 PHE 176 1.000 18.798 0.667 11.159 -99.200 -91.000 PHE 177 1.000 18.457 -5.591 18.321 -99.200 -91.000 PHE 187 1.000 -5.411 -25.574 17.860 -99.200 -91.000 TYR 210 0.840 14.474 -9.406 27.184 -99.200 -91.000 TRP 228 1.040 23.576 2.537 34.886 -99.200 -91.000 TRP6 228 1.020 24.664 0.752 35.970 -99.200 -91.000 HIS 231 0.900 12.753 5.423 26.833 -99.200 -91.000 TYR 233 0.840 11.418 4.344 21.533 -99.200 -91.000 PHE 247 1.000 10.916 5.341 32.748 -99.200 -91.000 PHE 250 1.000 10.677 7.006 39.754 -99.200 -91.000 TYR 282 0.840 7.489 -5.130 42.387 -99.200 -91.000 TYR 287 0.840 -4.139 -6.342 25.530 -99.200 -91.000 PHE 306 1.000 -5.185 -5.499 40.412 -99.200 -91.000 HIS 314 0.900 8.687 -1.883 29.617 -99.200 -91.000 PHE 315 1.000 16.815 2.759 34.216 -99.200 -91.000 PHE 316 1.000 14.019 -3.606 30.347 -99.200 -91.000 PHE 320 1.000 16.929 -6.831 34.730 -99.200 -91.000 TYR 328 0.840 17.896 -13.433 35.716 -99.200 -91.000 HIS 334 0.900 8.021 -19.433 23.558 -99.200 -91.000 HIS 335 0.900 2.682 -14.363 28.149 -99.200 -91.000 TYR 343 0.840 -4.285 -26.004 6.642 -99.200 -91.000 PHE 364 1.000 3.009 -11.136 25.757 -99.200 -91.000 PHE 366 1.000 4.421 -7.593 29.485 -99.200 -91.000 PHE 369 1.000 8.576 -4.779 33.590 -99.200 -91.000 PHE 371 1.000 13.531 -13.923 35.673 -99.200 -91.000 PHE 375 1.000 8.760 -2.964 38.135 -99.200 -91.000 TYR 378 0.840 8.288 9.244 36.086 -99.200 -91.000 PHE 386 1.000 -0.528 4.411 25.667 -99.200 -91.000 HIS 406 0.900 -7.419 15.332 14.767 -99.200 -91.000 HIS 412 0.900 3.723 19.215 19.336 -99.200 -91.000 HIS 413 0.900 -4.694 24.610 21.151 -99.200 -91.000 TRP 415 1.040 3.743 21.130 24.881 -99.200 -91.000 TRP6 415 1.020 5.295 20.031 23.451 -99.200 -91.000 HIS 422 0.900 -3.492 34.348 23.894 -99.200 -91.000 PHE 423 1.000 -2.689 28.103 17.928 -99.200 -91.000 TYR 452 0.840 12.248 15.070 25.248 -99.200 -91.000 TYR 460 0.840 11.015 30.031 18.942 -99.200 -91.000 PHE 466 1.000 2.061 32.587 17.017 -99.200 -91.000 HIS 467 0.900 -4.216 34.604 11.067 -99.200 -91.000 HIS 478 0.900 8.429 28.339 9.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jvdA1 ASN 2 HA 0.06 -0.05 0.25 -0.75 4.76 4.27 1jvdA1 ASN 2 HB2 0.04 -0.17 0.13 -0.04 2.88 2.83 1jvdA1 ASN 2 HB3 0.04 0.08 0.10 -0.04 2.79 2.97 1jvdA1 ASN 2 HD21 0.10 0.06 0.03 -0.04 7.03 7.18 1jvdA1 ASN 2 HD22 0.07 0.02 0.05 -0.04 7.74 7.84 1jvdA1 ILE 3 H 0.09 0.21 0.12 -0.55 8.25 8.12 1jvdA1 ILE 3 HA 0.01 0.16 0.61 -0.75 4.18 4.20 1jvdA1 ILE 3 HB 0.10 0.08 0.11 -0.04 1.89 2.14 1jvdA1 ILE 3 HG12 -0.40 -0.13 0.21 -0.04 1.49 1.14 1jvdA1 ILE 3 HG13 -0.40 0.06 0.07 -0.04 1.21 0.89 1jvdA1 ILE 3 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.72 1jvdA1 ILE 3 HD13 -1.55 0.02 0.03 -0.04 0.88 -0.66 1jvdA1 ASN 4 H -0.01 0.10 -0.29 -0.55 8.53 7.78 1jvdA1 ASN 4 HA -0.08 0.15 0.62 -0.75 4.76 4.70 1jvdA1 ASN 4 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 1jvdA1 ASN 4 HB3 -0.04 0.06 0.03 -0.04 2.79 2.81 1jvdA1 ASN 4 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 1jvdA1 ASN 4 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1jvdA1 ASP 5 H -0.02 0.12 -0.16 -0.55 8.40 7.79 1jvdA1 ASP 5 HA -0.04 0.08 0.40 -0.75 4.63 4.31 1jvdA1 ASP 5 HB2 -0.00 0.20 0.17 -0.04 2.71 3.03 1jvdA1 ASP 5 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.67 1jvdA1 LEU 6 H -0.10 0.16 -0.31 -0.55 8.37 7.57 1jvdA1 LEU 6 HA -0.13 0.11 0.56 -0.75 4.35 4.14 1jvdA1 LEU 6 HB2 -0.24 0.09 0.04 -0.04 1.64 1.48 1jvdA1 LEU 6 HB3 -0.25 0.00 0.09 -0.04 1.64 1.44 1jvdA1 LEU 6 HG -0.27 -0.02 -0.27 -0.04 1.64 1.04 1jvdA1 LEU 6 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.69 1jvdA1 LEU 6 HD23 -0.55 0.01 -0.02 -0.04 0.89 0.30 1jvdA1 LYS 7 H -0.18 0.37 -0.21 -0.55 8.42 7.85 1jvdA1 LYS 7 HA -0.22 0.04 0.44 -0.75 4.32 3.83 1jvdA1 LYS 7 HB2 -0.22 0.16 0.22 -0.04 1.87 1.99 1jvdA1 LYS 7 HB3 -0.13 0.08 0.14 -0.04 1.79 1.83 1jvdA1 LYS 7 HG2 -0.17 -0.02 0.08 -0.04 1.46 1.31 1jvdA1 LYS 7 HG3 -0.14 0.01 0.04 -0.04 1.46 1.33 1jvdA1 LYS 7 HD2 -0.09 0.04 -0.14 -0.04 1.69 1.45 1jvdA1 LYS 7 HD3 -0.12 -0.10 -0.17 -0.04 1.68 1.25 1jvdA1 LYS 7 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.86 1jvdA1 LYS 7 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 1jvdA1 LEU 8 H -0.11 0.31 -0.41 -0.55 8.37 7.61 1jvdA1 LEU 8 HA -0.09 0.03 0.37 -0.75 4.35 3.90 1jvdA1 LEU 8 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 1jvdA1 LEU 8 HB3 -0.07 0.17 0.10 -0.04 1.64 1.81 1jvdA1 LEU 8 HG -0.05 -0.00 -0.17 -0.04 1.64 1.37 1jvdA1 LEU 8 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1jvdA1 LEU 8 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 1jvdA1 THR 9 H -0.11 0.33 -0.11 -0.55 8.28 7.85 1jvdA1 THR 9 HA -0.08 0.09 0.51 -0.75 4.39 4.15 1jvdA1 THR 9 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 1jvdA1 THR 9 HG23 -0.06 -0.02 0.16 -0.04 1.22 1.27 1jvdA1 LEU 10 H -0.23 0.44 -0.40 -0.55 8.37 7.63 1jvdA1 LEU 10 HA -0.60 0.09 0.43 -0.75 4.35 3.52 1jvdA1 LEU 10 HB2 -0.28 0.09 0.05 -0.04 1.64 1.46 1jvdA1 LEU 10 HB3 -0.38 -0.04 -0.30 -0.04 1.64 0.87 1jvdA1 LEU 10 HG -0.44 0.04 -0.01 -0.04 1.64 1.19 1jvdA1 LEU 10 HD13 -0.26 -0.03 -0.14 -0.04 0.93 0.47 1jvdA1 LEU 10 HD23 -0.83 0.00 -0.05 -0.04 0.89 -0.02 1jvdA1 SER 11 H -0.16 0.59 -0.06 -0.55 8.46 8.28 1jvdA1 SER 11 HA -0.10 -0.14 0.50 -0.75 4.49 3.99 1jvdA1 SER 11 HB2 -0.11 0.15 0.17 -0.04 3.95 4.12 1jvdA1 SER 11 HB3 -0.09 0.10 0.11 -0.04 3.93 4.01 1jvdA1 LYS 12 H -0.10 0.44 -0.25 -0.55 8.42 7.96 1jvdA1 LYS 12 HA -0.05 0.06 0.46 -0.75 4.32 4.04 1jvdA1 LYS 12 HB2 -0.06 0.08 0.06 -0.04 1.87 1.91 1jvdA1 LYS 12 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 1jvdA1 LYS 12 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.35 1jvdA1 LYS 12 HG3 -0.06 0.35 0.11 -0.04 1.46 1.82 1jvdA1 LYS 12 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1jvdA1 LYS 12 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 1jvdA1 LYS 12 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1jvdA1 LYS 12 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1jvdA1 ALA 13 H -0.12 0.16 -0.57 -0.55 8.40 7.32 1jvdA1 ALA 13 HA -0.02 0.15 0.68 -0.75 4.34 4.40 1jvdA1 ALA 13 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1jvdA1 GLY 14 H -0.07 0.28 -0.53 -0.55 8.43 7.57 1jvdA1 GLY 14 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1jvdA1 GLY 14 HA3 -0.04 0.13 0.45 -0.51 4.01 4.03 1jvdA1 GLN 15 H -0.11 0.70 0.03 -0.55 8.47 8.55 1jvdA1 GLN 15 HA 0.21 0.18 0.92 -0.75 4.36 4.92 1jvdA1 GLN 15 HB2 -0.37 -0.01 0.04 -0.04 2.15 1.77 1jvdA1 GLN 15 HB3 -0.15 -0.08 0.16 -0.04 2.02 1.91 1jvdA1 GLN 15 HG2 -0.06 0.19 -0.46 -0.04 2.40 2.03 1jvdA1 GLN 15 HG3 0.04 -0.06 -0.05 -0.04 2.39 2.28 1jvdA1 GLN 15 HE21 -0.07 0.37 0.25 -0.04 6.97 7.48 1jvdA1 GLN 15 HE22 0.01 0.08 0.03 -0.04 7.69 7.77 1jvdA1 GLU 16 H -0.02 0.24 -0.08 -0.55 8.60 8.19 1jvdA1 GLU 16 HA -0.16 0.10 0.33 -0.75 4.29 3.80 1jvdA1 GLU 16 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 1jvdA1 GLU 16 HB3 -0.10 0.01 0.07 -0.04 1.99 1.93 1jvdA1 GLU 16 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 1jvdA1 GLU 16 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 1jvdA1 HIS 17 H 0.21 0.14 -0.47 -0.55 8.41 7.74 1jvdA1 HIS 17 HA -0.07 0.09 0.40 -0.75 4.63 4.30 1jvdA1 HIS 17 HB2 -0.03 0.03 0.08 -0.04 3.26 3.30 1jvdA1 HIS 17 HB3 -0.05 0.01 0.04 -0.04 3.20 3.16 1jvdA1 HIS 17 HD2 0.03 -0.02 -0.12 -0.04 6.97 6.81 1jvdA1 HIS 17 HE1 -0.06 -0.04 0.16 -0.04 7.75 7.77 1jvdA1 LEU 18 H -0.49 0.46 -0.44 -0.55 8.37 7.36 1jvdA1 LEU 18 HA -0.19 0.10 0.38 -0.75 4.35 3.89 1jvdA1 LEU 18 HB2 -0.22 0.06 0.02 -0.04 1.64 1.46 1jvdA1 LEU 18 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.52 1jvdA1 LEU 18 HG -0.66 0.02 0.06 -0.04 1.64 1.02 1jvdA1 LEU 18 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.85 1jvdA1 LEU 18 HD23 -0.19 -0.00 -0.16 -0.04 0.89 0.50 1jvdA1 LEU 19 H -0.11 0.41 -0.49 -0.55 8.37 7.63 1jvdA1 LEU 19 HA 0.11 0.18 0.87 -0.75 4.35 4.76 1jvdA1 LEU 19 HB2 -0.13 0.13 0.07 -0.04 1.64 1.66 1jvdA1 LEU 19 HB3 -0.12 -0.07 0.16 -0.04 1.64 1.57 1jvdA1 LEU 19 HG -0.17 -0.02 -0.20 -0.04 1.64 1.21 1jvdA1 LEU 19 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.47 1jvdA1 LEU 19 HD23 -0.04 0.06 -0.07 -0.04 0.89 0.80 1jvdA1 ARG 20 H -0.05 0.45 -0.30 -0.55 8.46 8.00 1jvdA1 ARG 20 HA -0.14 0.02 0.35 -0.75 4.34 3.81 1jvdA1 ARG 20 HB2 -0.16 0.01 0.22 -0.04 1.90 1.93 1jvdA1 ARG 20 HB3 -0.47 0.05 0.08 -0.04 1.80 1.42 1jvdA1 ARG 20 HG2 -0.75 -0.02 -0.04 -0.04 1.67 0.82 1jvdA1 ARG 20 HG3 -0.29 -0.05 0.10 -0.04 1.67 1.39 1jvdA1 ARG 20 HD2 -1.35 0.01 -0.02 -0.04 3.22 1.82 1jvdA1 ARG 20 HD3 -0.41 0.12 0.10 -0.04 3.22 2.98 1jvdA1 PHE 21 H 0.22 0.15 -0.45 -0.55 8.34 7.71 1jvdA1 PHE 21 HA 0.08 0.25 1.01 -0.75 4.62 5.21 1jvdA1 PHE 21 HB2 0.06 0.17 -0.00 -0.04 3.15 3.34 1jvdA1 PHE 21 HB3 0.04 -0.07 0.11 -0.04 3.06 3.10 1jvdA1 PHE 21 HD2 0.04 0.05 -0.03 -0.04 7.28 7.31 1jvdA1 PHE 21 HE2 0.05 0.03 -0.09 -0.04 7.38 7.33 1jvdA1 PHE 21 HZ 0.05 0.14 -0.07 -0.04 7.32 7.39 1jvdA1 TRP 22 H 0.34 0.53 -0.11 -0.55 7.97 8.19 1jvdA1 TRP 22 HA 0.07 0.02 0.36 -0.75 4.62 4.32 1jvdA1 TRP 22 HB2 0.03 0.03 0.20 -0.04 3.23 3.45 1jvdA1 TRP 22 HB3 0.02 0.03 0.10 -0.04 3.23 3.34 1jvdA1 TRP 22 HD1 0.02 0.00 -0.16 -0.04 7.22 7.05 1jvdA1 TRP 22 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 1jvdA1 TRP 22 HE3 0.06 0.02 0.08 -0.04 7.59 7.72 1jvdA1 TRP 22 HZ2 0.06 -0.03 0.01 -0.04 7.44 7.44 1jvdA1 TRP 22 HZ3 0.13 0.06 0.14 -0.04 7.13 7.42 1jvdA1 TRP 22 HH2 0.19 0.02 0.03 -0.04 7.19 7.39 1jvdA1 ASN 23 H 0.22 0.14 -0.40 -0.55 8.53 7.95 1jvdA1 ASN 23 HA -0.02 0.11 0.52 -0.75 4.76 4.62 1jvdA1 ASN 23 HB2 0.10 0.04 0.02 -0.04 2.88 3.00 1jvdA1 ASN 23 HB3 0.06 0.00 0.10 -0.04 2.79 2.91 1jvdA1 ASN 23 HD21 0.12 -0.01 -0.01 -0.04 7.03 7.09 1jvdA1 ASN 23 HD22 0.09 0.04 -0.00 -0.04 7.74 7.82 1jvdA1 GLU 24 H 0.09 0.91 -0.20 -0.55 8.60 8.86 1jvdA1 GLU 24 HA 0.01 0.16 0.79 -0.75 4.29 4.49 1jvdA1 GLU 24 HB2 0.16 0.10 0.11 -0.04 2.09 2.42 1jvdA1 GLU 24 HB3 0.06 -0.07 0.15 -0.04 1.99 2.09 1jvdA1 GLU 24 HG2 0.07 0.00 -0.03 -0.04 2.34 2.35 1jvdA1 GLU 24 HG3 0.11 -0.07 -0.15 -0.04 2.34 2.19 1jvdA1 LEU 25 H -0.12 0.37 -0.27 -0.55 8.37 7.80 1jvdA1 LEU 25 HA -0.08 0.11 0.89 -0.75 4.35 4.51 1jvdA1 LEU 25 HB2 -0.31 0.07 0.02 -0.04 1.64 1.38 1jvdA1 LEU 25 HB3 -0.13 -0.13 -0.07 -0.04 1.64 1.27 1jvdA1 LEU 25 HG 0.02 0.15 -0.23 -0.04 1.64 1.54 1jvdA1 LEU 25 HD13 0.05 0.03 -0.15 -0.04 0.93 0.81 1jvdA1 LEU 25 HD23 -0.01 0.01 -0.32 -0.04 0.89 0.52 1jvdA1 GLU 26 H -0.09 0.10 0.17 -0.55 8.60 8.24 1jvdA1 GLU 26 HA -0.10 0.16 0.45 -0.75 4.29 4.05 1jvdA1 GLU 26 HB2 -0.06 -0.03 0.18 -0.04 2.09 2.14 1jvdA1 GLU 26 HB3 -0.07 -0.12 0.08 -0.04 1.99 1.84 1jvdA1 GLU 26 HG2 -0.05 0.08 0.07 -0.04 2.34 2.40 1jvdA1 GLU 26 HG3 -0.04 0.03 0.07 -0.04 2.34 2.35 1jvdA1 GLU 27 H -0.10 0.19 0.17 -0.55 8.60 8.31 1jvdA1 GLU 27 HA -0.20 0.12 0.30 -0.75 4.29 3.76 1jvdA1 GLU 27 HB2 -0.08 0.02 0.17 -0.04 2.09 2.16 1jvdA1 GLU 27 HB3 -0.07 0.01 -0.02 -0.04 1.99 1.87 1jvdA1 GLU 27 HG2 -0.08 0.00 0.03 -0.04 2.34 2.26 1jvdA1 GLU 27 HG3 -0.10 0.04 0.07 -0.04 2.34 2.31 1jvdA1 ALA 28 H -0.07 0.03 -0.37 -0.55 8.40 7.44 1jvdA1 ALA 28 HA -0.04 0.11 0.44 -0.75 4.34 4.09 1jvdA1 ALA 28 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 1jvdA1 GLN 29 H -0.07 0.03 -0.10 -0.55 8.47 7.78 1jvdA1 GLN 29 HA -0.03 0.01 0.31 -0.75 4.36 3.90 1jvdA1 GLN 29 HB2 -0.11 0.17 0.10 -0.04 2.15 2.27 1jvdA1 GLN 29 HB3 -0.06 0.02 -0.04 -0.04 2.02 1.90 1jvdA1 GLN 29 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 1jvdA1 GLN 29 HG3 -0.05 -0.07 0.11 -0.04 2.39 2.34 1jvdA1 GLN 29 HE21 -0.05 0.06 -0.01 -0.04 6.97 6.93 1jvdA1 GLN 29 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.58 1jvdA1 GLN 30 H -0.23 0.49 -0.31 -0.55 8.47 7.87 1jvdA1 GLN 30 HA -0.11 0.05 0.49 -0.75 4.36 4.04 1jvdA1 GLN 30 HB2 -2.38 -0.05 0.14 -0.04 2.15 -0.18 1jvdA1 GLN 30 HB3 -0.94 0.08 0.05 -0.04 2.02 1.17 1jvdA1 GLN 30 HG2 -0.42 -0.00 -0.08 -0.04 2.40 1.85 1jvdA1 GLN 30 HG3 -0.55 -0.03 -0.08 -0.04 2.39 1.69 1jvdA1 GLN 30 HE21 -0.34 0.01 -0.01 -0.04 6.97 6.58 1jvdA1 GLN 30 HE22 -0.27 -0.06 -0.01 -0.04 7.69 7.32 1jvdA1 VAL 31 H -0.04 0.68 -0.27 -0.55 8.24 8.06 1jvdA1 VAL 31 HA 0.17 0.06 0.76 -0.75 4.13 4.36 1jvdA1 VAL 31 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1jvdA1 VAL 31 HG13 -0.01 0.13 0.12 -0.04 0.97 1.17 1jvdA1 VAL 31 HG23 -0.00 -0.02 0.07 -0.04 0.95 0.95 1jvdA1 GLU 32 H 0.04 0.36 -0.05 -0.55 8.60 8.41 1jvdA1 GLU 32 HA 0.07 0.06 0.49 -0.75 4.29 4.15 1jvdA1 GLU 32 HB2 0.04 0.16 0.19 -0.04 2.09 2.44 1jvdA1 GLU 32 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1jvdA1 GLU 32 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 1jvdA1 GLU 32 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1jvdA1 LEU 33 H 0.13 0.41 -0.05 -0.55 8.37 8.32 1jvdA1 LEU 33 HA 0.13 0.06 0.42 -0.75 4.35 4.20 1jvdA1 LEU 33 HB2 0.16 0.11 0.15 -0.04 1.64 2.02 1jvdA1 LEU 33 HB3 0.35 0.03 0.11 -0.04 1.64 2.09 1jvdA1 LEU 33 HG 0.19 -0.06 -0.12 -0.04 1.64 1.60 1jvdA1 LEU 33 HD13 0.11 0.00 -0.17 -0.04 0.93 0.82 1jvdA1 LEU 33 HD23 0.29 0.06 0.03 -0.04 0.89 1.23 1jvdA1 TYR 34 H 0.42 0.42 -0.24 -0.55 8.29 8.33 1jvdA1 TYR 34 HA 0.14 -0.01 0.36 -0.75 4.56 4.30 1jvdA1 TYR 34 HB2 0.39 0.19 0.25 -0.04 3.06 3.84 1jvdA1 TYR 34 HB3 0.16 0.00 0.24 -0.04 2.98 3.34 1jvdA1 TYR 34 HD2 0.09 0.02 -0.15 -0.04 7.15 7.07 1jvdA1 TYR 34 HE2 0.01 -0.05 -0.14 -0.04 6.85 6.63 1jvdA1 ALA 35 H 0.31 0.50 -0.07 -0.55 8.40 8.60 1jvdA1 ALA 35 HA 0.22 -0.01 0.32 -0.75 4.34 4.12 1jvdA1 ALA 35 HB3 0.13 0.02 0.10 -0.04 1.41 1.61 1jvdA1 GLU 36 H 0.12 0.31 -0.67 -0.55 8.60 7.82 1jvdA1 GLU 36 HA 0.04 0.06 0.54 -0.75 4.29 4.18 1jvdA1 GLU 36 HB2 0.07 0.20 0.14 -0.04 2.09 2.46 1jvdA1 GLU 36 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 1jvdA1 GLU 36 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 1jvdA1 GLU 36 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1jvdA1 LEU 37 H 0.05 0.65 0.04 -0.55 8.37 8.56 1jvdA1 LEU 37 HA 0.10 0.03 0.52 -0.75 4.35 4.25 1jvdA1 LEU 37 HB2 -0.04 0.06 0.20 -0.04 1.64 1.83 1jvdA1 LEU 37 HB3 0.12 -0.07 0.01 -0.04 1.64 1.66 1jvdA1 LEU 37 HG 0.08 0.14 0.05 -0.04 1.64 1.86 1jvdA1 LEU 37 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1jvdA1 LEU 37 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.95 1jvdA1 GLN 38 H -0.10 0.73 0.14 -0.55 8.47 8.70 1jvdA1 GLN 38 HA -0.06 -0.03 0.33 -0.75 4.36 3.85 1jvdA1 GLN 38 HB2 -0.33 -0.02 0.04 -0.04 2.15 1.80 1jvdA1 GLN 38 HB3 0.02 0.05 -0.04 -0.04 2.02 2.01 1jvdA1 GLN 38 HG2 -0.01 0.02 0.13 -0.04 2.40 2.50 1jvdA1 GLN 38 HG3 -0.07 -0.05 0.03 -0.04 2.39 2.25 1jvdA1 GLN 38 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.00 1jvdA1 GLN 38 HE22 0.06 -0.02 0.00 -0.04 7.69 7.70 1jvdA1 ALA 39 H -0.01 0.15 -1.19 -0.55 8.40 6.79 1jvdA1 ALA 39 HA -0.02 0.11 0.74 -0.75 4.34 4.40 1jvdA1 ALA 39 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1jvdA1 MET 40 H -0.16 0.82 -0.06 -0.55 8.47 8.52 1jvdA1 MET 40 HA -0.22 0.15 0.99 -0.75 4.52 4.68 1jvdA1 MET 40 HB2 -0.82 0.07 0.16 -0.04 2.15 1.52 1jvdA1 MET 40 HB3 -0.74 -0.11 -0.03 -0.04 2.03 1.12 1jvdA1 MET 40 HG2 -0.15 -0.04 -0.01 -0.04 2.63 2.38 1jvdA1 MET 40 HG3 -0.12 0.21 -0.06 -0.04 2.56 2.55 1jvdA1 MET 40 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1jvdA1 ASN 41 H -0.24 0.20 0.10 -0.55 8.53 8.04 1jvdA1 ASN 41 HA -0.17 0.21 0.85 -0.75 4.76 4.90 1jvdA1 ASN 41 HB2 -0.11 0.12 0.10 -0.04 2.88 2.96 1jvdA1 ASN 41 HB3 -0.14 -0.03 0.27 -0.04 2.79 2.85 1jvdA1 ASN 41 HD21 -0.09 0.03 0.03 -0.04 7.03 6.96 1jvdA1 ASN 41 HD22 -0.08 0.07 0.04 -0.04 7.74 7.74 1jvdA1 PHE 42 H -0.27 0.39 -0.04 -0.55 8.34 7.87 1jvdA1 PHE 42 HA -0.03 0.07 0.38 -0.75 4.62 4.29 1jvdA1 PHE 42 HB2 -0.05 0.00 0.11 -0.04 3.15 3.17 1jvdA1 PHE 42 HB3 -0.04 0.07 0.03 -0.04 3.06 3.08 1jvdA1 PHE 42 HD2 -0.05 0.01 0.00 -0.04 7.28 7.20 1jvdA1 PHE 42 HE2 -0.07 0.02 -0.05 -0.04 7.38 7.25 1jvdA1 PHE 42 HZ -0.07 -0.03 0.01 -0.04 7.32 7.19 1jvdA1 GLU 43 H 0.06 0.12 -0.08 -0.55 8.60 8.16 1jvdA1 GLU 43 HA 0.04 0.13 0.41 -0.75 4.29 4.11 1jvdA1 GLU 43 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 1jvdA1 GLU 43 HB3 -0.04 0.06 0.00 -0.04 1.99 1.97 1jvdA1 GLU 43 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1jvdA1 GLU 43 HG3 0.00 0.00 0.05 -0.04 2.34 2.36 1jvdA1 GLU 44 H -0.10 0.06 -0.27 -0.55 8.60 7.75 1jvdA1 GLU 44 HA -0.19 0.06 0.40 -0.75 4.29 3.80 1jvdA1 GLU 44 HB2 -0.21 -0.03 0.10 -0.04 2.09 1.91 1jvdA1 GLU 44 HB3 -0.23 0.12 0.14 -0.04 1.99 1.98 1jvdA1 GLU 44 HG2 -1.37 -0.01 -0.11 -0.04 2.34 0.81 1jvdA1 GLU 44 HG3 -0.56 0.01 0.06 -0.04 2.34 1.81 1jvdA1 LEU 45 H -0.08 0.47 -0.06 -0.55 8.37 8.15 1jvdA1 LEU 45 HA 0.09 0.01 0.46 -0.75 4.35 4.16 1jvdA1 LEU 45 HB2 0.06 0.08 0.10 -0.04 1.64 1.84 1jvdA1 LEU 45 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 1jvdA1 LEU 45 HG -0.11 0.23 0.02 -0.04 1.64 1.74 1jvdA1 LEU 45 HD13 -0.20 -0.03 -0.11 -0.04 0.93 0.54 1jvdA1 LEU 45 HD23 0.10 -0.00 0.04 -0.04 0.89 0.99 1jvdA1 ASN 46 H 0.06 0.57 -0.11 -0.55 8.53 8.51 1jvdA1 ASN 46 HA 0.13 0.06 0.55 -0.75 4.76 4.75 1jvdA1 ASN 46 HB2 0.08 0.09 0.23 -0.04 2.88 3.23 1jvdA1 ASN 46 HB3 0.09 -0.04 0.09 -0.04 2.79 2.88 1jvdA1 ASN 46 HD21 0.04 0.18 0.16 -0.04 7.03 7.37 1jvdA1 ASN 46 HD22 0.05 -0.10 0.05 -0.04 7.74 7.70 1jvdA1 PHE 47 H 0.15 0.46 -0.07 -0.55 8.34 8.33 1jvdA1 PHE 47 HA 0.03 0.00 0.41 -0.75 4.62 4.31 1jvdA1 PHE 47 HB2 -0.05 -0.02 0.12 -0.04 3.15 3.15 1jvdA1 PHE 47 HB3 -0.19 0.11 0.22 -0.04 3.06 3.15 1jvdA1 PHE 47 HD2 -0.09 0.01 -0.00 -0.04 7.28 7.15 1jvdA1 PHE 47 HE2 0.12 0.03 -0.02 -0.04 7.38 7.47 1jvdA1 PHE 47 HZ 0.06 0.04 -0.02 -0.04 7.32 7.37 1jvdA1 PHE 48 H 0.11 0.61 -0.09 -0.55 8.34 8.42 1jvdA1 PHE 48 HA -0.20 0.01 0.39 -0.75 4.62 4.06 1jvdA1 PHE 48 HB2 0.01 0.09 0.20 -0.04 3.15 3.41 1jvdA1 PHE 48 HB3 -0.15 -0.08 -0.04 -0.04 3.06 2.76 1jvdA1 PHE 48 HD2 0.06 -0.02 -0.03 -0.04 7.28 7.25 1jvdA1 PHE 48 HE2 0.21 0.01 -0.02 -0.04 7.38 7.55 1jvdA1 PHE 48 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.39 1jvdA1 PHE 49 H 0.25 0.70 -0.11 -0.55 8.34 8.63 1jvdA1 PHE 49 HA -0.06 -0.05 0.40 -0.75 4.62 4.16 1jvdA1 PHE 49 HB2 0.01 0.01 0.09 -0.04 3.15 3.21 1jvdA1 PHE 49 HB3 0.00 0.13 0.19 -0.04 3.06 3.34 1jvdA1 PHE 49 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 1jvdA1 PHE 49 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.22 1jvdA1 PHE 49 HZ 0.03 0.10 -0.19 -0.04 7.32 7.22 1jvdA1 GLN 50 H 0.09 0.79 -0.07 -0.55 8.47 8.73 1jvdA1 GLN 50 HA -0.13 -0.01 0.41 -0.75 4.36 3.87 1jvdA1 GLN 50 HB2 -0.05 0.10 0.19 -0.04 2.15 2.34 1jvdA1 GLN 50 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.92 1jvdA1 GLN 50 HG2 0.12 -0.06 0.03 -0.04 2.40 2.45 1jvdA1 GLN 50 HG3 0.16 0.30 0.10 -0.04 2.39 2.92 1jvdA1 GLN 50 HE21 0.08 -0.05 -0.04 -0.04 6.97 6.92 1jvdA1 GLN 50 HE22 0.10 0.02 -0.04 -0.04 7.69 7.72 1jvdA1 LYS 51 H -0.29 0.59 -0.10 -0.55 8.42 8.07 1jvdA1 LYS 51 HA -0.21 0.02 0.40 -0.75 4.32 3.78 1jvdA1 LYS 51 HB2 -0.26 0.06 0.12 -0.04 1.87 1.75 1jvdA1 LYS 51 HB3 -0.20 -0.05 0.02 -0.04 1.79 1.52 1jvdA1 LYS 51 HG2 -0.83 0.15 0.08 -0.04 1.46 0.82 1jvdA1 LYS 51 HG3 -0.56 -0.02 0.01 -0.04 1.46 0.85 1jvdA1 LYS 51 HD2 -0.13 -0.00 0.00 -0.04 1.69 1.52 1jvdA1 LYS 51 HD3 -0.17 -0.01 -0.03 -0.04 1.68 1.42 1jvdA1 LYS 51 HE2 -0.11 -0.00 -0.01 -0.04 2.99 2.83 1jvdA1 LYS 51 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 1jvdA1 ALA 52 H -0.26 0.60 -0.13 -0.55 8.40 8.06 1jvdA1 ALA 52 HA -0.25 0.01 0.44 -0.75 4.34 3.78 1jvdA1 ALA 52 HB3 -0.30 -0.02 0.03 -0.04 1.41 1.08 1jvdA1 ILE 53 H -0.68 0.82 0.01 -0.55 8.25 7.85 1jvdA1 ILE 53 HA -0.84 -0.04 0.36 -0.75 4.18 2.91 1jvdA1 ILE 53 HB -1.00 0.21 0.09 -0.04 1.89 1.15 1jvdA1 ILE 53 HG12 -1.15 -0.05 -0.04 -0.04 1.49 0.21 1jvdA1 ILE 53 HG13 -0.34 0.01 -0.05 -0.04 1.21 0.80 1jvdA1 ILE 53 HG23 -0.22 -0.00 -0.24 -0.04 0.93 0.43 1jvdA1 ILE 53 HD13 -0.33 -0.02 -0.02 -0.04 0.88 0.47 1jvdA1 GLU 54 H -0.32 0.72 -0.13 -0.55 8.60 8.34 1jvdA1 GLU 54 HA -0.13 -0.08 0.39 -0.75 4.29 3.72 1jvdA1 GLU 54 HB2 -0.14 0.15 0.12 -0.04 2.09 2.18 1jvdA1 GLU 54 HB3 -0.15 0.01 0.08 -0.04 1.99 1.88 1jvdA1 GLU 54 HG2 -0.07 0.01 0.05 -0.04 2.34 2.29 1jvdA1 GLU 54 HG3 -0.06 -0.08 0.05 -0.04 2.34 2.21 1jvdA1 GLY 55 H -0.29 0.24 -0.82 -0.55 8.43 7.02 1jvdA1 GLY 55 HA2 -0.07 -0.03 0.39 -0.51 4.01 3.80 1jvdA1 GLY 55 HA3 -0.11 -0.04 0.37 -0.51 4.01 3.72 1jvdA1 PHE 56 H 0.36 0.03 0.04 -0.55 8.34 8.23 1jvdA1 PHE 56 HA -0.05 -0.05 0.21 -0.75 4.62 3.97 1jvdA1 PHE 56 HB2 -0.07 0.36 -0.27 -0.04 3.15 3.12 1jvdA1 PHE 56 HB3 -0.06 -0.09 0.06 -0.04 3.06 2.93 1jvdA1 PHE 56 HD2 -0.08 -0.04 0.04 -0.04 7.28 7.16 1jvdA1 PHE 56 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.19 1jvdA1 PHE 56 HZ 0.01 -0.08 -0.13 -0.04 7.32 7.08 1jvdA1 ARG 68 HA -0.01 0.00 0.21 -0.75 4.34 3.79 1jvdA1 ARG 68 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1jvdA1 ARG 68 HB3 0.03 0.03 -0.04 -0.04 1.80 1.79 1jvdA1 ARG 68 HG2 0.04 -0.00 0.02 -0.04 1.67 1.68 1jvdA1 ARG 68 HG3 0.06 0.03 0.06 -0.04 1.67 1.78 1jvdA1 ARG 68 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1jvdA1 ARG 68 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1jvdA1 MET 69 H -0.00 0.01 0.08 -0.55 8.47 8.01 1jvdA1 MET 69 HA 0.02 0.19 0.54 -0.75 4.52 4.51 1jvdA1 MET 69 HB2 -0.22 -0.05 0.01 -0.04 2.15 1.85 1jvdA1 MET 69 HB3 -0.22 0.01 -0.11 -0.04 2.03 1.67 1jvdA1 MET 69 HG2 -0.16 0.03 -0.11 -0.04 2.63 2.35 1jvdA1 MET 69 HG3 -0.14 -0.03 -0.01 -0.04 2.56 2.34 1jvdA1 MET 69 HE3 -0.16 -0.01 0.00 -0.04 2.10 1.89 1jvdA1 GLU 70 H 0.18 0.32 0.29 -0.55 8.60 8.84 1jvdA1 GLU 70 HA 0.15 0.10 0.75 -0.75 4.29 4.53 1jvdA1 GLU 70 HB2 0.06 0.05 -0.22 -0.04 2.09 1.94 1jvdA1 GLU 70 HB3 0.05 0.06 0.07 -0.04 1.99 2.12 1jvdA1 GLU 70 HG2 0.04 0.26 -0.14 -0.04 2.34 2.45 1jvdA1 GLU 70 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1jvdA1 PRO 71 HA 0.14 0.03 0.52 -0.51 4.44 4.63 1jvdA1 PRO 71 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 1jvdA1 PRO 71 HB3 -0.04 0.01 0.17 -0.04 2.02 2.12 1jvdA1 PRO 71 HG2 -0.17 -0.01 0.09 -0.04 2.03 1.89 1jvdA1 PRO 71 HG3 -0.44 0.15 0.06 -0.04 2.03 1.76 1jvdA1 PRO 71 HD2 -0.04 0.08 0.16 -0.04 3.68 3.84 1jvdA1 PRO 71 HD3 -0.13 0.13 0.20 -0.04 3.65 3.80 1jvdA1 VAL 72 H 0.14 0.06 0.11 -0.55 8.24 7.99 1jvdA1 VAL 72 HA 0.25 0.12 0.34 -0.75 4.13 4.09 1jvdA1 VAL 72 HB 0.29 0.08 -0.02 -0.04 2.12 2.43 1jvdA1 VAL 72 HG13 0.38 0.00 -0.15 -0.04 0.97 1.16 1jvdA1 VAL 72 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.77 1jvdA1 PRO 73 HA 0.06 0.09 0.49 -0.51 4.44 4.57 1jvdA1 PRO 73 HB2 0.08 -0.07 0.05 -0.04 2.28 2.30 1jvdA1 PRO 73 HB3 0.08 0.10 0.09 -0.04 2.02 2.26 1jvdA1 PRO 73 HG2 0.14 -0.10 0.08 -0.04 2.03 2.11 1jvdA1 PRO 73 HG3 0.20 0.13 0.05 -0.04 2.03 2.37 1jvdA1 PRO 73 HD2 0.38 0.08 0.15 -0.04 3.68 4.25 1jvdA1 PRO 73 HD3 0.22 0.20 0.13 -0.04 3.65 4.17 1jvdA1 ARG 74 H 0.04 0.18 0.16 -0.55 8.46 8.29 1jvdA1 ARG 74 HA 0.05 0.08 0.36 -0.75 4.34 4.07 1jvdA1 GLU 75 H 0.06 0.00 -0.45 -0.55 8.60 7.66 1jvdA1 GLU 75 HA 0.06 0.08 0.37 -0.75 4.29 4.04 1jvdA1 GLU 75 HB2 0.06 -0.02 -0.02 -0.04 2.09 2.06 1jvdA1 GLU 75 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 1jvdA1 GLU 75 HG2 0.04 0.04 0.01 -0.04 2.34 2.38 1jvdA1 GLU 75 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 1jvdA1 VAL 76 H 0.07 0.59 -0.32 -0.55 8.24 8.03 1jvdA1 VAL 76 HA -0.00 0.29 1.09 -0.75 4.13 4.75 1jvdA1 VAL 76 HB -0.12 0.09 0.30 -0.04 2.12 2.35 1jvdA1 VAL 76 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.91 1jvdA1 VAL 76 HG23 0.04 0.03 -0.11 -0.04 0.95 0.88 1jvdA1 LEU 77 H 0.07 0.34 -0.15 -0.55 8.37 8.08 1jvdA1 LEU 77 HA 0.06 0.29 1.07 -0.75 4.35 5.02 1jvdA1 LEU 77 HB2 0.04 -0.04 -0.09 -0.04 1.64 1.50 1jvdA1 LEU 77 HB3 0.04 0.00 0.09 -0.04 1.64 1.73 1jvdA1 LEU 77 HG -0.06 0.16 -0.13 -0.04 1.64 1.57 1jvdA1 LEU 77 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1jvdA1 LEU 77 HD23 -0.02 -0.03 -0.21 -0.04 0.89 0.58 1jvdA1 GLY 78 H -0.09 0.67 0.44 -0.55 8.43 8.91 1jvdA1 GLY 78 HA2 0.11 0.17 0.82 -0.51 4.01 4.60 1jvdA1 GLY 78 HA3 -0.35 0.03 0.28 -0.51 4.01 3.46 1jvdA1 SER 79 H 0.07 0.22 0.12 -0.55 8.46 8.32 1jvdA1 SER 79 HA -0.34 0.29 1.14 -0.75 4.49 4.83 1jvdA1 SER 79 HB2 -0.08 0.18 -0.08 -0.04 3.95 3.93 1jvdA1 SER 79 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.94 1jvdA1 ALA 80 H -0.43 0.78 0.28 -0.55 8.40 8.47 1jvdA1 ALA 80 HA 0.06 0.06 0.31 -0.75 4.34 4.01 1jvdA1 ALA 80 HB3 -0.12 0.00 0.12 -0.04 1.41 1.38 1jvdA1 THR 81 H -0.07 -0.03 -0.37 -0.55 8.28 7.27 1jvdA1 THR 81 HA -0.01 0.29 0.93 -0.75 4.39 4.85 1jvdA1 THR 81 HB -0.01 0.08 0.04 -0.04 4.32 4.38 1jvdA1 THR 81 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.05 1jvdA1 ARG 82 H -0.03 -0.02 -0.01 -0.55 8.46 7.85 1jvdA1 ARG 82 HA -0.01 0.19 0.57 -0.75 4.34 4.34 1jvdA1 ARG 82 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1jvdA1 ARG 82 HB3 0.01 0.07 0.08 -0.04 1.80 1.91 1jvdA1 ARG 82 HG2 -0.01 0.06 0.01 -0.04 1.67 1.69 1jvdA1 ARG 82 HG3 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1jvdA1 ARG 82 HD2 -0.01 0.04 -0.00 -0.04 3.22 3.21 1jvdA1 ARG 82 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1jvdA1 ASP 83 H 0.04 0.49 -0.19 -0.55 8.40 8.20 1jvdA1 ASP 83 HA 0.00 0.23 0.87 -0.75 4.63 4.99 1jvdA1 ASP 83 HB2 0.31 0.08 0.10 -0.04 2.71 3.16 1jvdA1 ASP 83 HB3 0.09 0.01 0.18 -0.04 2.70 2.94 1jvdA1 GLN 84 H -0.01 0.35 -0.48 -0.55 8.47 7.79 1jvdA1 GLN 84 HA -0.03 0.03 0.38 -0.75 4.36 3.99 1jvdA1 GLN 84 HB2 -0.02 0.21 0.07 -0.04 2.15 2.37 1jvdA1 GLN 84 HB3 -0.03 0.01 -0.05 -0.04 2.02 1.90 1jvdA1 GLN 84 HG2 -0.00 -0.11 0.16 -0.04 2.40 2.41 1jvdA1 GLN 84 HG3 0.01 0.25 0.21 -0.04 2.39 2.82 1jvdA1 GLN 84 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1jvdA1 GLN 84 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 1jvdA1 ASP 85 H -0.09 0.13 -0.54 -0.55 8.40 7.35 1jvdA1 ASP 85 HA -0.10 0.12 0.51 -0.75 4.63 4.40 1jvdA1 ASP 85 HB2 -0.10 0.03 0.10 -0.04 2.71 2.70 1jvdA1 ASP 85 HB3 -0.07 0.02 0.06 -0.04 2.70 2.66 1jvdA1 GLN 86 H -0.32 0.52 -0.31 -0.55 8.47 7.81 1jvdA1 GLN 86 HA -0.50 0.22 1.03 -0.75 4.36 4.35 1jvdA1 GLN 86 HB2 -1.67 0.13 0.04 -0.04 2.15 0.61 1jvdA1 GLN 86 HB3 -1.97 -0.05 0.06 -0.04 2.02 0.02 1jvdA1 GLN 86 HG2 -0.36 0.03 -0.38 -0.04 2.40 1.65 1jvdA1 GLN 86 HG3 -0.34 -0.01 -0.05 -0.04 2.39 1.95 1jvdA1 GLN 86 HE21 -0.05 0.06 -0.03 -0.04 6.97 6.90 1jvdA1 GLN 86 HE22 -0.40 -0.04 0.00 -0.04 7.69 7.22 1jvdA1 LEU 87 H -0.21 0.24 -0.05 -0.55 8.37 7.80 1jvdA1 LEU 87 HA 0.17 0.01 0.30 -0.75 4.35 4.08 1jvdA1 LEU 87 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 1jvdA1 LEU 87 HB3 0.09 -0.02 0.03 -0.04 1.64 1.69 1jvdA1 LEU 87 HG 0.04 -0.02 0.11 -0.04 1.64 1.72 1jvdA1 LEU 87 HD13 0.07 0.06 0.08 -0.04 0.93 1.10 1jvdA1 LEU 87 HD23 0.36 -0.04 -0.03 -0.04 0.89 1.14 1jvdA1 GLN 88 H -0.12 0.19 -0.38 -0.55 8.47 7.62 1jvdA1 GLN 88 HA -0.03 0.06 0.31 -0.75 4.36 3.95 1jvdA1 GLN 88 HB2 -0.06 0.03 0.04 -0.04 2.15 2.12 1jvdA1 GLN 88 HB3 -0.09 0.03 -0.00 -0.04 2.02 1.91 1jvdA1 GLN 88 HG2 -0.04 0.04 -0.03 -0.04 2.40 2.32 1jvdA1 GLN 88 HG3 -0.04 0.01 -0.16 -0.04 2.39 2.16 1jvdA1 GLN 88 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1jvdA1 GLN 88 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.61 1jvdA1 ALA 89 H -0.21 0.16 -0.17 -0.55 8.40 7.64 1jvdA1 ALA 89 HA -0.05 0.06 0.41 -0.75 4.34 4.01 1jvdA1 ALA 89 HB3 -0.23 0.04 0.09 -0.04 1.41 1.26 1jvdA1 TRP 90 H -0.10 0.52 -0.17 -0.55 7.97 7.67 1jvdA1 TRP 90 HA -0.00 0.06 0.31 -0.75 4.62 4.23 1jvdA1 TRP 90 HB2 0.05 0.02 0.07 -0.04 3.23 3.32 1jvdA1 TRP 90 HB3 0.01 0.02 0.02 -0.04 3.23 3.24 1jvdA1 TRP 90 HD1 0.01 0.03 -0.27 -0.04 7.22 6.96 1jvdA1 TRP 90 HE1 0.05 0.06 -0.09 -0.04 10.20 10.19 1jvdA1 TRP 90 HE3 0.17 -0.04 -0.21 -0.04 7.59 7.47 1jvdA1 TRP 90 HZ2 0.23 0.07 -0.06 -0.04 7.44 7.64 1jvdA1 TRP 90 HZ3 0.12 -0.06 -0.23 -0.04 7.13 6.93 1jvdA1 TRP 90 HH2 0.16 -0.06 -0.02 -0.04 7.19 7.23 1jvdA1 GLU 91 H 0.16 0.74 -0.06 -0.55 8.60 8.90 1jvdA1 GLU 91 HA 0.07 -0.07 0.07 -0.75 4.29 3.61 1jvdA1 GLU 91 HB2 0.07 -0.06 0.05 -0.04 2.09 2.11 1jvdA1 GLU 91 HB3 0.02 0.12 0.10 -0.04 1.99 2.19 1jvdA1 GLU 91 HG2 -0.08 0.06 -0.20 -0.04 2.34 2.09 1jvdA1 GLU 91 HG3 -0.02 -0.10 -0.01 -0.04 2.34 2.16 1jvdA1 SER 92 H 0.04 0.55 -0.26 -0.55 8.46 8.25 1jvdA1 SER 92 HA 0.02 0.02 0.35 -0.75 4.49 4.12 1jvdA1 SER 92 HB2 0.03 0.09 0.13 -0.04 3.95 4.16 1jvdA1 SER 92 HB3 0.06 -0.02 0.01 -0.04 3.93 3.94 1jvdA1 GLU 93 H 0.10 0.48 -0.15 -0.55 8.60 8.49 1jvdA1 GLU 93 HA 0.15 0.04 0.45 -0.75 4.29 4.17 1jvdA1 GLU 93 HB2 0.10 0.04 0.13 -0.04 2.09 2.32 1jvdA1 GLU 93 HB3 0.11 0.04 0.22 -0.04 1.99 2.32 1jvdA1 GLU 93 HG2 0.05 0.02 0.01 -0.04 2.34 2.37 1jvdA1 GLU 93 HG3 0.06 -0.04 -0.14 -0.04 2.34 2.18 1jvdA1 GLY 94 H 0.06 0.59 -0.04 -0.55 8.43 8.50 1jvdA1 GLY 94 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1jvdA1 GLY 94 HA3 0.00 0.10 0.40 -0.51 4.01 4.00 1jvdA1 LEU 95 H 0.02 0.63 -0.05 -0.55 8.37 8.42 1jvdA1 LEU 95 HA -0.02 0.02 0.42 -0.75 4.35 4.00 1jvdA1 LEU 95 HB2 0.06 0.11 0.12 -0.04 1.64 1.90 1jvdA1 LEU 95 HB3 0.13 0.01 -0.02 -0.04 1.64 1.72 1jvdA1 LEU 95 HG -0.06 -0.04 0.06 -0.04 1.64 1.55 1jvdA1 LEU 95 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.54 1jvdA1 LEU 95 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1jvdA1 PHE 96 H 0.11 0.52 -0.26 -0.55 8.34 8.16 1jvdA1 PHE 96 HA -0.94 0.04 0.43 -0.75 4.62 3.40 1jvdA1 PHE 96 HB2 -0.13 0.03 0.11 -0.04 3.15 3.11 1jvdA1 PHE 96 HB3 -0.11 0.10 0.19 -0.04 3.06 3.20 1jvdA1 PHE 96 HD2 -0.50 0.02 -0.02 -0.04 7.28 6.74 1jvdA1 PHE 96 HE2 -0.09 -0.00 -0.03 -0.04 7.38 7.21 1jvdA1 PHE 96 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.18 1jvdA1 GLN 97 H -0.06 0.59 -0.11 -0.55 8.47 8.34 1jvdA1 GLN 97 HA -0.32 0.02 0.36 -0.75 4.36 3.67 1jvdA1 GLN 97 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 1jvdA1 GLN 97 HB3 0.01 -0.09 -0.10 -0.04 2.02 1.80 1jvdA1 GLN 97 HG2 0.04 0.23 0.01 -0.04 2.40 2.64 1jvdA1 GLN 97 HG3 0.07 -0.09 -0.09 -0.04 2.39 2.25 1jvdA1 GLN 97 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1jvdA1 GLN 97 HE22 0.11 0.02 -0.04 -0.04 7.69 7.75 1jvdA1 ILE 98 H -0.11 0.55 -0.27 -0.55 8.25 7.87 1jvdA1 ILE 98 HA -0.04 -0.04 0.46 -0.75 4.18 3.80 1jvdA1 ILE 98 HB -0.05 0.10 0.17 -0.04 1.89 2.07 1jvdA1 ILE 98 HG12 -0.01 -0.07 -0.04 -0.04 1.49 1.33 1jvdA1 ILE 98 HG13 -0.03 0.13 0.01 -0.04 1.21 1.28 1jvdA1 ILE 98 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.59 1jvdA1 ILE 98 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 1jvdA1 SER 99 H -0.23 0.70 -0.04 -0.55 8.46 8.35 1jvdA1 SER 99 HA -0.06 0.01 0.29 -0.75 4.49 3.98 1jvdA1 SER 99 HB2 -0.03 -0.04 0.03 -0.04 3.95 3.87 1jvdA1 SER 99 HB3 -0.09 0.01 0.09 -0.04 3.93 3.90 1jvdA1 GLN 100 H -0.32 0.25 -0.71 -0.55 8.47 7.15 1jvdA1 GLN 100 HA -0.17 0.12 0.72 -0.75 4.36 4.27 1jvdA1 GLN 100 HB2 -0.29 0.05 0.07 -0.04 2.15 1.94 1jvdA1 GLN 100 HB3 -0.20 -0.04 0.17 -0.04 2.02 1.91 1jvdA1 GLN 100 HG2 -0.81 0.04 -0.07 -0.04 2.40 1.52 1jvdA1 GLN 100 HG3 -0.99 -0.06 -0.04 -0.04 2.39 1.26 1jvdA1 GLN 100 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 1jvdA1 GLN 100 HE22 -0.22 -0.02 -0.01 -0.04 7.69 7.40 1jvdA1 ASN 101 H -0.08 0.51 -0.31 -0.55 8.53 8.10 1jvdA1 ASN 101 HA -0.01 0.15 0.48 -0.75 4.76 4.63 1jvdA1 ASN 101 HB2 -0.01 0.18 0.07 -0.04 2.88 3.08 1jvdA1 ASN 101 HB3 0.02 -0.02 0.29 -0.04 2.79 3.03 1jvdA1 ASN 101 HD21 0.00 0.02 0.01 -0.04 7.03 7.01 1jvdA1 ASN 101 HD22 -0.00 0.04 -0.07 -0.04 7.74 7.66 1jvdA1 LYS 102 H -0.05 0.36 -0.14 -0.55 8.42 8.03 1jvdA1 LYS 102 HA 0.08 0.33 0.84 -0.75 4.32 4.82 1jvdA1 LYS 102 HB2 -0.04 0.13 0.13 -0.04 1.87 2.06 1jvdA1 LYS 102 HB3 0.12 -0.22 0.21 -0.04 1.79 1.85 1jvdA1 LYS 102 HG2 0.01 0.23 -0.02 -0.04 1.46 1.63 1jvdA1 LYS 102 HG3 -0.10 0.05 -0.06 -0.04 1.46 1.31 1jvdA1 LYS 102 HD2 -0.14 -0.06 0.02 -0.04 1.69 1.48 1jvdA1 LYS 102 HD3 -0.05 -0.12 0.04 -0.04 1.68 1.52 1jvdA1 LYS 102 HE2 -0.01 0.11 0.03 -0.04 2.99 3.08 1jvdA1 LYS 102 HE3 -0.07 0.04 0.03 -0.04 2.99 2.95 1jvdA1 VAL 103 H 0.04 0.25 -0.08 -0.55 8.24 7.90 1jvdA1 VAL 103 HA 0.10 0.17 1.17 -0.75 4.13 4.82 1jvdA1 VAL 103 HB 0.04 0.02 0.02 -0.04 2.12 2.15 1jvdA1 VAL 103 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 1jvdA1 VAL 103 HG23 0.06 0.00 -0.31 -0.04 0.95 0.67 1jvdA1 ALA 104 H 0.11 0.69 0.43 -0.55 8.40 9.09 1jvdA1 ALA 104 HA 0.17 0.23 0.88 -0.75 4.34 4.87 1jvdA1 ALA 104 HB3 0.29 -0.00 -0.05 -0.04 1.41 1.61 1jvdA1 VAL 105 H 0.30 0.77 0.32 -0.55 8.24 9.08 1jvdA1 VAL 105 HA 0.26 0.07 1.07 -0.75 4.13 4.78 1jvdA1 VAL 105 HB 0.12 0.13 0.09 -0.04 2.12 2.42 1jvdA1 VAL 105 HG13 0.31 -0.01 -0.13 -0.04 0.97 1.10 1jvdA1 VAL 105 HG23 0.15 -0.02 -0.17 -0.04 0.95 0.87 1jvdA1 LEU 106 H 0.28 0.84 0.33 -0.55 8.37 9.27 1jvdA1 LEU 106 HA 0.40 0.36 1.16 -0.75 4.35 5.51 1jvdA1 LEU 106 HB2 0.19 -0.01 -0.19 -0.04 1.64 1.59 1jvdA1 LEU 106 HB3 0.19 -0.11 0.07 -0.04 1.64 1.75 1jvdA1 LEU 106 HG 0.37 0.09 -0.07 -0.04 1.64 1.99 1jvdA1 LEU 106 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 1jvdA1 LEU 106 HD23 0.19 -0.02 -0.34 -0.04 0.89 0.68 1jvdA1 LEU 107 H 0.26 0.78 0.33 -0.55 8.37 9.20 1jvdA1 LEU 107 HA -0.53 0.21 0.88 -0.75 4.35 4.15 1jvdA1 LEU 107 HB2 0.23 0.04 -0.02 -0.04 1.64 1.84 1jvdA1 LEU 107 HB3 0.14 0.02 0.13 -0.04 1.64 1.89 1jvdA1 LEU 107 HG -0.02 -0.09 -0.49 -0.04 1.64 1.00 1jvdA1 LEU 107 HD13 -0.24 0.02 -0.13 -0.04 0.93 0.54 1jvdA1 LEU 107 HD23 0.41 -0.01 -0.10 -0.04 0.89 1.14 1jvdA1 LEU 108 H -0.24 0.75 0.41 -0.55 8.37 8.74 1jvdA1 LEU 108 HA -0.09 0.04 0.74 -0.75 4.35 4.29 1jvdA1 LEU 108 HB2 -0.07 -0.03 0.27 -0.04 1.64 1.77 1jvdA1 LEU 108 HB3 -0.05 -0.08 0.12 -0.04 1.64 1.59 1jvdA1 LEU 108 HG -0.03 0.13 0.03 -0.04 1.64 1.73 1jvdA1 LEU 108 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1jvdA1 LEU 108 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 1jvdA1 ALA 109 H -0.09 0.64 0.29 -0.55 8.40 8.69 1jvdA1 ALA 109 HA -0.03 0.13 0.89 -0.75 4.34 4.57 1jvdA1 ALA 109 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.40 1jvdA1 GLY 110 H -0.06 0.01 -0.04 -0.55 8.43 7.79 1jvdA1 GLY 110 HA2 -0.04 -0.08 0.37 -0.51 4.01 3.75 1jvdA1 GLY 110 HA3 -0.05 0.01 0.15 -0.51 4.01 3.61 1jvdA1 GLY 111 H -0.02 0.02 0.09 -0.55 8.43 7.98 1jvdA1 GLY 111 HA2 -0.00 0.01 0.39 -0.51 4.01 3.89 1jvdA1 GLY 111 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1jvdA1 GLN 112 H -0.01 0.01 -0.09 -0.55 8.47 7.83 1jvdA1 VAL 118 HA 0.07 -0.10 0.24 -0.75 4.13 3.58 1jvdA1 VAL 118 HB -0.10 -0.01 0.21 -0.04 2.12 2.18 1jvdA1 VAL 118 HG13 -0.85 -0.00 -0.08 -0.04 0.97 0.00 1jvdA1 VAL 118 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 1jvdA1 ALA 119 H 0.09 0.13 -0.04 -0.55 8.40 8.03 1jvdA1 ALA 119 HA -0.00 0.22 0.38 -0.75 4.34 4.19 1jvdA1 ALA 119 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1jvdA1 TYR 120 H -0.10 0.16 -0.58 -0.55 8.29 7.22 1jvdA1 TYR 120 HA -0.01 0.20 0.81 -0.75 4.56 4.81 1jvdA1 TYR 120 HB2 -0.04 0.03 0.05 -0.04 3.06 3.06 1jvdA1 TYR 120 HB3 -0.02 -0.02 -0.15 -0.04 2.98 2.75 1jvdA1 TYR 120 HD2 -0.06 0.05 -0.16 -0.04 7.15 6.93 1jvdA1 TYR 120 HE2 -0.15 -0.03 -0.21 -0.04 6.85 6.42 1jvdA1 PRO 121 HA 0.02 0.03 0.45 -0.51 4.44 4.43 1jvdA1 PRO 121 HB2 0.16 -0.03 0.08 -0.04 2.28 2.45 1jvdA1 PRO 121 HB3 0.16 0.06 0.09 -0.04 2.02 2.28 1jvdA1 PRO 121 HG2 0.10 0.07 0.05 -0.04 2.03 2.20 1jvdA1 PRO 121 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 1jvdA1 PRO 121 HD2 0.17 0.12 0.14 -0.04 3.68 4.07 1jvdA1 PRO 121 HD3 0.13 0.20 0.20 -0.04 3.65 4.14 1jvdA1 LYS 122 H -0.06 0.19 0.20 -0.55 8.42 8.18 1jvdA1 LYS 122 HA -0.07 0.13 0.37 -0.75 4.32 4.00 1jvdA1 LYS 122 HB2 -0.09 0.03 0.18 -0.04 1.87 1.95 1jvdA1 LYS 122 HB3 -0.11 -0.00 -0.03 -0.04 1.79 1.61 1jvdA1 LYS 122 HG2 -0.10 -0.02 0.06 -0.04 1.46 1.36 1jvdA1 LYS 122 HG3 -0.09 0.02 0.08 -0.04 1.46 1.42 1jvdA1 LYS 122 HD2 -0.09 -0.11 0.03 -0.04 1.69 1.48 1jvdA1 LYS 122 HD3 -0.14 0.19 0.06 -0.04 1.68 1.75 1jvdA1 LYS 122 HE2 -0.10 -0.02 0.03 -0.04 2.99 2.86 1jvdA1 LYS 122 HE3 -0.08 -0.07 0.09 -0.04 2.99 2.89 1jvdA1 GLY 123 H -0.35 0.07 -0.30 -0.55 8.43 7.31 1jvdA1 GLY 123 HA2 -0.52 0.15 0.38 -0.51 4.01 3.52 1jvdA1 GLY 123 HA3 -1.90 0.04 0.23 -0.51 4.01 1.88 1jvdA1 MET 124 H -0.10 0.49 -0.49 -0.55 8.47 7.82 1jvdA1 MET 124 HA -0.16 0.04 0.59 -0.75 4.52 4.24 1jvdA1 MET 124 HB2 0.12 0.16 -0.00 -0.04 2.15 2.39 1jvdA1 MET 124 HB3 -0.32 -0.01 0.07 -0.04 2.03 1.73 1jvdA1 MET 124 HG2 -1.33 -0.01 -0.04 -0.04 2.63 1.20 1jvdA1 MET 124 HG3 -0.09 -0.08 -0.05 -0.04 2.56 2.30 1jvdA1 MET 124 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.02 1jvdA1 TYR 125 H 0.12 0.45 -0.28 -0.55 8.29 8.03 1jvdA1 TYR 125 HA 0.20 0.01 0.30 -0.75 4.56 4.32 1jvdA1 TYR 125 HB2 -0.07 0.13 0.19 -0.04 3.06 3.27 1jvdA1 TYR 125 HB3 -0.05 -0.05 0.04 -0.04 2.98 2.88 1jvdA1 TYR 125 HD2 -0.11 -0.04 -0.33 -0.04 7.15 6.62 1jvdA1 TYR 125 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.75 1jvdA1 ASP 126 H -0.13 0.19 0.20 -0.55 8.40 8.12 1jvdA1 ASP 126 HA 0.09 0.18 0.70 -0.75 4.63 4.84 1jvdA1 ASP 126 HB2 0.05 0.11 0.04 -0.04 2.71 2.87 1jvdA1 ASP 126 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.82 1jvdA1 VAL 127 H 0.09 0.26 0.08 -0.55 8.24 8.12 1jvdA1 VAL 127 HA 0.18 0.12 0.47 -0.75 4.13 4.15 1jvdA1 VAL 127 HB 0.02 0.05 0.07 -0.04 2.12 2.22 1jvdA1 VAL 127 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.75 1jvdA1 VAL 127 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 1jvdA1 GLY 128 H 0.03 0.04 -0.22 -0.55 8.43 7.74 1jvdA1 GLY 128 HA2 0.00 0.05 0.24 -0.51 4.01 3.80 1jvdA1 GLY 128 HA3 -0.02 0.18 0.69 -0.51 4.01 4.35 1jvdA1 LEU 129 H -0.01 -0.08 -0.03 -0.55 8.37 7.71 1jvdA1 LEU 129 HA -0.07 0.22 0.45 -0.75 4.35 4.19 1jvdA1 LEU 129 HB2 -0.01 -0.14 0.07 -0.04 1.64 1.52 1jvdA1 LEU 129 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.63 1jvdA1 LEU 129 HG -0.05 -0.07 -0.02 -0.04 1.64 1.46 1jvdA1 LEU 129 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 1jvdA1 LEU 129 HD23 -0.13 0.04 0.02 -0.04 0.89 0.78 1jvdA1 PRO 130 HA 0.00 0.13 0.36 -0.51 4.44 4.42 1jvdA1 PRO 130 HB2 0.02 -0.01 -0.06 -0.04 2.28 2.19 1jvdA1 PRO 130 HB3 0.02 0.06 -0.02 -0.04 2.02 2.04 1jvdA1 PRO 130 HG2 -0.00 0.01 -0.12 -0.04 2.03 1.88 1jvdA1 PRO 130 HG3 -0.01 0.10 0.02 -0.04 2.03 2.09 1jvdA1 PRO 130 HD2 -0.03 0.08 0.10 -0.04 3.68 3.79 1jvdA1 PRO 130 HD3 -0.06 0.22 0.17 -0.04 3.65 3.94 1jvdA1 SER 131 H 0.02 0.02 -0.41 -0.55 8.46 7.54 1jvdA1 SER 131 HA 0.03 0.28 0.64 -0.75 4.49 4.68 1jvdA1 SER 131 HB2 0.04 0.05 0.03 -0.04 3.95 4.03 1jvdA1 SER 131 HB3 0.04 0.01 -0.07 -0.04 3.93 3.88 1jvdA1 ARG 132 H 0.02 0.36 -0.45 -0.55 8.46 7.84 1jvdA1 ARG 132 HA 0.03 -0.09 0.25 -0.75 4.34 3.77 1jvdA1 ARG 132 HB2 0.04 0.15 -0.00 -0.04 1.90 2.05 1jvdA1 ARG 132 HB3 0.04 -0.07 0.12 -0.04 1.80 1.85 1jvdA1 ARG 132 HG2 0.02 0.09 -0.42 -0.04 1.67 1.32 1jvdA1 ARG 132 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.51 1jvdA1 ARG 132 HD2 0.01 0.13 -0.08 -0.04 3.22 3.25 1jvdA1 ARG 132 HD3 0.01 0.05 -0.12 -0.04 3.22 3.12 1jvdA1 LYS 133 H 0.04 -0.06 -0.43 -0.55 8.42 7.41 1jvdA1 LYS 133 HA 0.07 0.10 0.47 -0.75 4.32 4.20 1jvdA1 LYS 133 HB2 0.03 -0.06 -0.00 -0.04 1.87 1.80 1jvdA1 LYS 133 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 1jvdA1 LYS 133 HG2 0.07 0.03 -0.02 -0.04 1.46 1.50 1jvdA1 LYS 133 HG3 0.05 0.04 -0.11 -0.04 1.46 1.40 1jvdA1 LYS 133 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.60 1jvdA1 LYS 133 HD3 0.05 0.02 -0.08 -0.04 1.68 1.63 1jvdA1 LYS 133 HE2 0.08 0.04 -0.03 -0.04 2.99 3.04 1jvdA1 LYS 133 HE3 0.06 0.02 -0.04 -0.04 2.99 3.00 1jvdA1 THR 134 H 0.06 0.05 0.19 -0.55 8.28 8.03 1jvdA1 THR 134 HA 0.07 0.32 0.60 -0.75 4.39 4.62 1jvdA1 THR 134 HB 0.10 0.12 0.10 -0.04 4.32 4.60 1jvdA1 THR 134 HG23 0.24 0.04 -0.02 -0.04 1.22 1.44 1jvdA1 LEU 135 H 0.00 0.41 0.11 -0.55 8.37 8.34 1jvdA1 LEU 135 HA -0.01 0.05 0.42 -0.75 4.35 4.06 1jvdA1 LEU 135 HB2 -0.16 -0.06 0.17 -0.04 1.64 1.55 1jvdA1 LEU 135 HB3 -0.04 0.06 0.05 -0.04 1.64 1.66 1jvdA1 LEU 135 HG 0.00 0.15 0.11 -0.04 1.64 1.86 1jvdA1 LEU 135 HD13 -0.08 0.05 -0.04 -0.04 0.93 0.82 1jvdA1 LEU 135 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1jvdA1 PHE 136 H -0.03 0.62 -0.02 -0.55 8.34 8.35 1jvdA1 PHE 136 HA 0.19 0.04 0.40 -0.75 4.62 4.49 1jvdA1 PHE 136 HB2 -0.01 0.01 0.04 -0.04 3.15 3.14 1jvdA1 PHE 136 HB3 -0.43 0.02 -0.12 -0.04 3.06 2.49 1jvdA1 PHE 136 HD2 0.16 0.05 -0.15 -0.04 7.28 7.30 1jvdA1 PHE 136 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 1jvdA1 PHE 136 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.31 1jvdA1 GLN 137 H -0.25 0.08 -0.19 -0.55 8.47 7.57 1jvdA1 GLN 137 HA -1.04 0.07 0.37 -0.75 4.36 3.00 1jvdA1 GLN 137 HB2 -0.23 -0.02 0.13 -0.04 2.15 1.99 1jvdA1 GLN 137 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 1jvdA1 GLN 137 HG2 0.03 0.00 -0.13 -0.04 2.40 2.26 1jvdA1 GLN 137 HG3 0.10 0.03 0.09 -0.04 2.39 2.57 1jvdA1 GLN 137 HE21 0.15 0.04 -0.00 -0.04 6.97 7.12 1jvdA1 GLN 137 HE22 0.14 -0.00 -0.00 -0.04 7.69 7.78 1jvdA1 ILE 138 H -0.04 0.53 -0.17 -0.55 8.25 8.02 1jvdA1 ILE 138 HA 0.01 -0.02 0.40 -0.75 4.18 3.82 1jvdA1 ILE 138 HB 0.01 0.11 0.12 -0.04 1.89 2.09 1jvdA1 ILE 138 HG12 0.02 -0.08 -0.01 -0.04 1.49 1.37 1jvdA1 ILE 138 HG13 -0.00 0.17 -0.06 -0.04 1.21 1.29 1jvdA1 ILE 138 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1jvdA1 ILE 138 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1jvdA1 GLN 139 H 0.05 0.50 -0.24 -0.55 8.47 8.24 1jvdA1 GLN 139 HA -0.04 0.06 0.47 -0.75 4.36 4.10 1jvdA1 GLN 139 HB2 0.39 0.10 0.15 -0.04 2.15 2.75 1jvdA1 GLN 139 HB3 0.06 -0.09 -0.02 -0.04 2.02 1.93 1jvdA1 GLN 139 HG2 0.15 -0.02 0.01 -0.04 2.40 2.49 1jvdA1 GLN 139 HG3 0.14 0.16 0.09 -0.04 2.39 2.74 1jvdA1 GLN 139 HE21 0.17 -0.14 -0.01 -0.04 6.97 6.94 1jvdA1 GLN 139 HE22 0.15 0.09 -0.03 -0.04 7.69 7.85 1jvdA1 ALA 140 H -0.01 0.53 -0.07 -0.55 8.40 8.30 1jvdA1 ALA 140 HA -0.36 0.01 0.42 -0.75 4.34 3.64 1jvdA1 ALA 140 HB3 0.25 0.03 0.08 -0.04 1.41 1.73 1jvdA1 GLU 141 H -0.00 0.63 -0.11 -0.55 8.60 8.57 1jvdA1 GLU 141 HA 0.07 0.04 0.44 -0.75 4.29 4.08 1jvdA1 GLU 141 HB2 0.04 0.14 0.18 -0.04 2.09 2.41 1jvdA1 GLU 141 HB3 0.07 -0.16 0.06 -0.04 1.99 1.91 1jvdA1 GLU 141 HG2 0.09 -0.00 0.05 -0.04 2.34 2.44 1jvdA1 GLU 141 HG3 0.09 0.08 0.07 -0.04 2.34 2.54 1jvdA1 ARG 142 H -0.01 0.42 -0.27 -0.55 8.46 8.05 1jvdA1 ARG 142 HA 0.19 0.02 0.51 -0.75 4.34 4.30 1jvdA1 ARG 142 HB2 0.01 0.05 0.18 -0.04 1.90 2.10 1jvdA1 ARG 142 HB3 0.24 -0.04 0.13 -0.04 1.80 2.10 1jvdA1 ARG 142 HG2 0.05 -0.12 0.08 -0.04 1.67 1.63 1jvdA1 ARG 142 HG3 -0.00 0.22 0.13 -0.04 1.67 1.98 1jvdA1 ARG 142 HD2 -0.30 -0.06 0.10 -0.04 3.22 2.92 1jvdA1 ARG 142 HD3 -0.05 0.01 0.08 -0.04 3.22 3.22 1jvdA1 ILE 143 H -0.10 0.42 -0.23 -0.55 8.25 7.79 1jvdA1 ILE 143 HA -0.05 0.03 0.42 -0.75 4.18 3.83 1jvdA1 ILE 143 HB -0.19 0.15 0.21 -0.04 1.89 2.01 1jvdA1 ILE 143 HG12 -0.25 -0.06 -0.08 -0.04 1.49 1.05 1jvdA1 ILE 143 HG13 -0.39 0.17 0.04 -0.04 1.21 0.99 1jvdA1 ILE 143 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1jvdA1 ILE 143 HD13 -1.12 -0.02 -0.08 -0.04 0.88 -0.39 1jvdA1 LEU 144 H 0.02 0.63 0.03 -0.55 8.37 8.50 1jvdA1 LEU 144 HA 0.04 0.01 0.36 -0.75 4.35 4.01 1jvdA1 LEU 144 HB2 0.07 0.03 0.14 -0.04 1.64 1.84 1jvdA1 LEU 144 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.58 1jvdA1 LEU 144 HG 0.10 -0.01 -0.05 -0.04 1.64 1.64 1jvdA1 LEU 144 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.91 1jvdA1 LEU 144 HD23 0.08 0.03 -0.04 -0.04 0.89 0.91 1jvdA1 LYS 145 H 0.06 0.54 -0.36 -0.55 8.42 8.11 1jvdA1 LYS 145 HA 0.05 0.02 0.36 -0.75 4.32 4.00 1jvdA1 LYS 145 HB2 0.11 0.01 -0.16 -0.04 1.87 1.78 1jvdA1 LYS 145 HB3 0.14 0.11 0.11 -0.04 1.79 2.11 1jvdA1 LYS 145 HG2 0.19 0.01 -0.09 -0.04 1.46 1.53 1jvdA1 LYS 145 HG3 0.03 -0.10 -0.33 -0.04 1.46 1.02 1jvdA1 LYS 145 HD2 0.06 -0.11 0.01 -0.04 1.69 1.60 1jvdA1 LYS 145 HD3 0.08 0.06 -0.03 -0.04 1.68 1.74 1jvdA1 LYS 145 HE2 0.08 -0.17 -0.24 -0.04 2.99 2.61 1jvdA1 LYS 145 HE3 0.05 -0.13 -0.12 -0.04 2.99 2.76 1jvdA1 LEU 146 H -0.02 0.53 -0.10 -0.55 8.37 8.23 1jvdA1 LEU 146 HA -0.12 -0.07 0.41 -0.75 4.35 3.82 1jvdA1 LEU 146 HB2 -0.08 0.13 0.13 -0.04 1.64 1.78 1jvdA1 LEU 146 HB3 -0.12 -0.05 -0.00 -0.04 1.64 1.43 1jvdA1 LEU 146 HG -0.41 0.14 0.10 -0.04 1.64 1.43 1jvdA1 LEU 146 HD13 -0.24 0.00 -0.10 -0.04 0.93 0.55 1jvdA1 LEU 146 HD23 -0.65 -0.05 -0.00 -0.04 0.89 0.14 1jvdA1 GLN 147 H 0.00 0.57 -0.21 -0.55 8.47 8.28 1jvdA1 GLN 147 HA 0.02 0.00 0.31 -0.75 4.36 3.93 1jvdA1 GLN 147 HB2 0.03 0.11 0.18 -0.04 2.15 2.43 1jvdA1 GLN 147 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1jvdA1 GLN 147 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.24 1jvdA1 GLN 147 HG3 0.01 0.07 0.02 -0.04 2.39 2.45 1jvdA1 GLN 147 HE21 0.05 -0.09 0.05 -0.04 6.97 6.94 1jvdA1 GLN 147 HE22 0.04 0.05 0.08 -0.04 7.69 7.82 1jvdA1 GLN 148 H 0.03 0.54 -0.19 -0.55 8.47 8.31 1jvdA1 GLN 148 HA 0.05 0.00 0.49 -0.75 4.36 4.15 1jvdA1 GLN 148 HB2 0.04 0.13 0.18 -0.04 2.15 2.46 1jvdA1 GLN 148 HB3 0.04 -0.09 0.06 -0.04 2.02 1.99 1jvdA1 GLN 148 HG2 0.04 -0.08 0.03 -0.04 2.40 2.35 1jvdA1 GLN 148 HG3 0.04 0.40 0.15 -0.04 2.39 2.94 1jvdA1 GLN 148 HE21 0.06 -0.07 -0.04 -0.04 6.97 6.88 1jvdA1 GLN 148 HE22 0.06 0.03 -0.05 -0.04 7.69 7.68 1jvdA1 VAL 149 H 0.04 0.66 0.03 -0.55 8.24 8.41 1jvdA1 VAL 149 HA 0.12 0.02 0.49 -0.75 4.13 4.00 1jvdA1 VAL 149 HB 0.02 0.07 0.12 -0.04 2.12 2.28 1jvdA1 VAL 149 HG13 0.23 -0.03 -0.09 -0.04 0.97 1.03 1jvdA1 VAL 149 HG23 0.05 0.04 -0.02 -0.04 0.95 0.97 1jvdA1 ALA 150 H 0.08 0.62 -0.21 -0.55 8.40 8.34 1jvdA1 ALA 150 HA 0.25 -0.04 0.34 -0.75 4.34 4.14 1jvdA1 ALA 150 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1jvdA1 GLU 151 H 0.10 0.44 -0.17 -0.55 8.60 8.43 1jvdA1 GLU 151 HA 0.12 0.12 0.31 -0.75 4.29 4.08 1jvdA1 GLU 151 HB2 0.06 0.08 0.09 -0.04 2.09 2.28 1jvdA1 GLU 151 HB3 0.05 0.03 0.08 -0.04 1.99 2.12 1jvdA1 GLU 151 HG2 0.04 -0.06 -0.34 -0.04 2.34 1.93 1jvdA1 GLU 151 HG3 0.05 0.07 -0.70 -0.04 2.34 1.71 1jvdA1 LYS 152 H 0.07 0.53 -0.18 -0.55 8.42 8.29 1jvdA1 LYS 152 HA -0.03 -0.01 0.40 -0.75 4.32 3.93 1jvdA1 LYS 152 HB2 -0.05 0.10 0.18 -0.04 1.87 2.06 1jvdA1 LYS 152 HB3 -0.18 -0.09 0.05 -0.04 1.79 1.53 1jvdA1 LYS 152 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.39 1jvdA1 LYS 152 HG3 0.01 0.32 0.10 -0.04 1.46 1.86 1jvdA1 LYS 152 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 1jvdA1 LYS 152 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.54 1jvdA1 LYS 152 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1jvdA1 LYS 152 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1jvdA1 TYR 153 H 0.24 0.50 -0.23 -0.55 8.29 8.25 1jvdA1 TYR 153 HA -0.14 0.07 0.57 -0.75 4.56 4.31 1jvdA1 TYR 153 HB2 -0.02 0.10 0.06 -0.04 3.06 3.15 1jvdA1 TYR 153 HB3 -0.49 -0.07 0.02 -0.04 2.98 2.40 1jvdA1 TYR 153 HD2 -0.07 0.27 0.05 -0.04 7.15 7.36 1jvdA1 TYR 153 HE2 -0.03 -0.05 -0.01 -0.04 6.85 6.71 1jvdA1 TYR 154 H 0.20 0.38 -0.11 -0.55 8.29 8.21 1jvdA1 TYR 154 HA 0.10 0.14 0.94 -0.75 4.56 4.99 1jvdA1 TYR 154 HB2 0.09 0.15 0.06 -0.04 3.06 3.32 1jvdA1 TYR 154 HB3 0.11 -0.07 0.15 -0.04 2.98 3.13 1jvdA1 TYR 154 HD2 0.17 0.08 0.00 -0.04 7.15 7.36 1jvdA1 TYR 154 HE2 0.08 -0.08 -0.10 -0.04 6.85 6.71 1jvdA1 GLY 155 H 0.09 0.74 0.07 -0.55 8.43 8.78 1jvdA1 GLY 155 HA2 0.04 0.00 0.39 -0.51 4.01 3.94 1jvdA1 GLY 155 HA3 0.06 0.02 0.43 -0.51 4.01 4.02 1jvdA1 ASN 156 H 0.11 0.19 -0.37 -0.55 8.53 7.92 1jvdA1 ASN 156 HA 0.05 0.09 0.88 -0.75 4.76 5.02 1jvdA1 ASN 156 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 1jvdA1 ASN 156 HB3 0.05 -0.06 0.07 -0.04 2.79 2.81 1jvdA1 ASN 156 HD21 -0.01 0.10 0.01 -0.04 7.03 7.09 1jvdA1 ASN 156 HD22 0.04 -0.11 0.04 -0.04 7.74 7.67 1jvdA1 LYS 157 H 0.03 0.04 0.19 -0.55 8.42 8.13 1jvdA1 LYS 157 HA 0.04 0.06 0.51 -0.75 4.32 4.17 1jvdA1 LYS 157 HB2 0.02 -0.04 0.16 -0.04 1.87 1.98 1jvdA1 LYS 157 HB3 0.02 0.01 -0.01 -0.04 1.79 1.78 1jvdA1 LYS 157 HG2 0.03 0.04 0.08 -0.04 1.46 1.57 1jvdA1 LYS 157 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1jvdA1 LYS 157 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1jvdA1 LYS 157 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1jvdA1 LYS 157 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1jvdA1 LYS 157 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1jvdA1 CYS 158 H 0.03 0.21 0.21 -0.55 8.50 8.40 1jvdA1 CYS 158 HA 0.01 0.12 0.60 -0.75 4.58 4.56 1jvdA1 CYS 158 HB2 -0.01 0.06 0.08 -0.04 2.97 3.06 1jvdA1 CYS 158 HB3 0.00 0.22 -0.20 -0.04 2.97 2.95 1jvdA1 ILE 159 H 0.01 0.29 0.18 -0.55 8.25 8.19 1jvdA1 ILE 159 HA 0.03 0.11 1.00 -0.75 4.18 4.56 1jvdA1 ILE 159 HB 0.03 0.07 0.08 -0.04 1.89 2.03 1jvdA1 ILE 159 HG12 0.02 -0.09 -0.53 -0.04 1.49 0.85 1jvdA1 ILE 159 HG13 0.02 0.00 -0.12 -0.04 1.21 1.08 1jvdA1 ILE 159 HG23 0.04 -0.00 -0.21 -0.04 0.93 0.71 1jvdA1 ILE 159 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1jvdA1 ILE 160 H 0.04 0.15 0.07 -0.55 8.25 7.96 1jvdA1 ILE 160 HA 0.06 0.51 0.96 -0.75 4.18 4.95 1jvdA1 ILE 160 HB 0.01 -0.07 0.17 -0.04 1.89 1.96 1jvdA1 ILE 160 HG12 0.02 0.03 -0.05 -0.04 1.49 1.46 1jvdA1 ILE 160 HG13 0.01 -0.03 -0.24 -0.04 1.21 0.91 1jvdA1 ILE 160 HG23 0.05 0.01 -0.19 -0.04 0.93 0.75 1jvdA1 ILE 160 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1jvdA1 PRO 161 HA 0.05 0.16 0.59 -0.51 4.44 4.73 1jvdA1 PRO 161 HB2 0.02 -0.10 -0.03 -0.04 2.28 2.13 1jvdA1 PRO 161 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 1jvdA1 PRO 161 HG2 0.12 0.04 -0.01 -0.04 2.03 2.14 1jvdA1 PRO 161 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 1jvdA1 PRO 161 HD2 0.12 0.23 0.29 -0.04 3.68 4.27 1jvdA1 PRO 161 HD3 0.07 0.32 -0.18 -0.04 3.65 3.82 1jvdA1 TRP 162 H 0.11 0.82 0.39 -0.55 7.97 8.74 1jvdA1 TRP 162 HA 0.11 0.22 1.08 -0.75 4.62 5.27 1jvdA1 TRP 162 HB2 0.09 0.09 0.00 -0.04 3.23 3.37 1jvdA1 TRP 162 HB3 0.01 -0.05 0.25 -0.04 3.23 3.39 1jvdA1 TRP 162 HD1 0.18 0.15 -0.14 -0.04 7.22 7.36 1jvdA1 TRP 162 HE1 0.30 -0.08 -0.14 -0.04 10.20 10.25 1jvdA1 TRP 162 HE3 0.27 0.04 -0.05 -0.04 7.59 7.81 1jvdA1 TRP 162 HZ2 0.43 -0.03 -0.08 -0.04 7.44 7.71 1jvdA1 TRP 162 HZ3 0.35 0.02 -0.07 -0.04 7.13 7.39 1jvdA1 TRP 162 HH2 0.24 0.11 0.00 -0.04 7.19 7.50 1jvdA1 TYR 163 H 0.55 0.74 0.33 -0.55 8.29 9.36 1jvdA1 TYR 163 HA 0.07 0.21 0.84 -0.75 4.56 4.92 1jvdA1 TYR 163 HB2 0.23 -0.04 0.19 -0.04 3.06 3.40 1jvdA1 TYR 163 HB3 0.33 -0.03 -0.04 -0.04 2.98 3.21 1jvdA1 TYR 163 HD2 0.10 0.08 -0.10 -0.04 7.15 7.19 1jvdA1 TYR 163 HE2 0.03 0.03 -0.12 -0.04 6.85 6.75 1jvdA1 ILE 164 H -0.10 0.85 0.29 -0.55 8.25 8.74 1jvdA1 ILE 164 HA -0.11 0.15 1.06 -0.75 4.18 4.53 1jvdA1 ILE 164 HB -0.56 -0.03 0.04 -0.04 1.89 1.29 1jvdA1 ILE 164 HG12 -0.80 0.00 -0.26 -0.04 1.49 0.39 1jvdA1 ILE 164 HG13 -0.93 0.10 -0.46 -0.04 1.21 -0.13 1jvdA1 ILE 164 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.53 1jvdA1 ILE 164 HD13 -1.60 -0.01 -0.14 -0.04 0.88 -0.90 1jvdA1 MET 165 H -0.22 0.69 0.28 -0.55 8.47 8.67 1jvdA1 MET 165 HA -1.13 0.30 0.83 -0.75 4.52 3.77 1jvdA1 MET 165 HB2 -0.80 0.03 -0.01 -0.04 2.15 1.34 1jvdA1 MET 165 HB3 -0.28 -0.10 0.24 -0.04 2.03 1.86 1jvdA1 MET 165 HG2 -0.28 -0.08 -0.32 -0.04 2.63 1.91 1jvdA1 MET 165 HG3 -0.67 0.10 -0.22 -0.04 2.56 1.73 1jvdA1 MET 165 HE3 -0.08 -0.04 -0.05 -0.04 2.10 1.89 1jvdA1 THR 166 H -0.29 0.79 0.41 -0.55 8.28 8.65 1jvdA1 THR 166 HA -0.07 0.16 0.54 -0.75 4.39 4.27 1jvdA1 THR 166 HB -0.03 0.06 -0.19 -0.04 4.32 4.12 1jvdA1 THR 166 HG23 -0.06 0.06 -0.24 -0.04 1.22 0.95 1jvdA1 SER 167 H -0.03 0.18 0.12 -0.55 8.46 8.19 1jvdA1 SER 167 HA -0.03 0.24 1.00 -0.75 4.49 4.94 1jvdA1 SER 167 HB2 -0.01 0.10 0.20 -0.04 3.95 4.19 1jvdA1 SER 167 HB3 -0.02 -0.28 0.20 -0.04 3.93 3.79 1jvdA1 GLY 168 H -0.01 0.27 0.14 -0.55 8.43 8.29 1jvdA1 GLY 168 HA2 -0.01 0.10 0.39 -0.51 4.01 3.98 1jvdA1 GLY 168 HA3 0.00 0.14 0.34 -0.51 4.01 3.98 1jvdA1 ARG 169 H -0.00 0.08 -0.13 -0.55 8.46 7.86 1jvdA1 ARG 169 HA 0.00 0.11 0.32 -0.75 4.34 4.02 1jvdA1 ARG 169 HB2 0.01 0.10 0.04 -0.04 1.90 2.01 1jvdA1 ARG 169 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 1jvdA1 ARG 169 HG2 0.00 -0.16 0.00 -0.04 1.67 1.48 1jvdA1 ARG 169 HG3 0.01 0.00 -0.14 -0.04 1.67 1.50 1jvdA1 ARG 169 HD2 0.00 -0.17 -0.01 -0.04 3.22 3.00 1jvdA1 ARG 169 HD3 0.01 0.14 -0.05 -0.04 3.22 3.27 1jvdA1 THR 170 H -0.01 0.21 -0.50 -0.55 8.28 7.43 1jvdA1 THR 170 HA 0.00 0.26 1.04 -0.75 4.39 4.94 1jvdA1 THR 170 HB 0.04 -0.01 0.14 -0.04 4.32 4.44 1jvdA1 THR 170 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1jvdA1 MET 171 H -0.03 0.43 -0.07 -0.55 8.47 8.26 1jvdA1 MET 171 HA -0.11 0.04 0.33 -0.75 4.52 4.03 1jvdA1 MET 171 HB2 -0.04 0.04 -0.00 -0.04 2.15 2.11 1jvdA1 MET 171 HB3 -0.05 0.03 0.17 -0.04 2.03 2.14 1jvdA1 MET 171 HG2 -0.04 0.04 -0.08 -0.04 2.63 2.51 1jvdA1 MET 171 HG3 -0.11 -0.00 -0.25 -0.04 2.56 2.16 1jvdA1 MET 171 HE3 0.04 0.04 -0.40 -0.04 2.10 1.75 1jvdA1 GLU 172 H -0.06 0.21 -0.02 -0.55 8.60 8.18 1jvdA1 GLU 172 HA -0.12 0.07 0.36 -0.75 4.29 3.85 1jvdA1 GLU 172 HB2 -0.03 0.02 0.07 -0.04 2.09 2.10 1jvdA1 GLU 172 HB3 -0.04 0.04 0.01 -0.04 1.99 1.95 1jvdA1 GLU 172 HG2 -0.04 -0.00 0.07 -0.04 2.34 2.33 1jvdA1 GLU 172 HG3 -0.03 0.05 0.02 -0.04 2.34 2.35 1jvdA1 SER 173 H -0.03 0.13 -0.27 -0.55 8.46 7.75 1jvdA1 SER 173 HA 0.00 0.05 0.41 -0.75 4.49 4.20 1jvdA1 SER 173 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 1jvdA1 SER 173 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 1jvdA1 THR 174 H -0.06 0.57 -0.21 -0.55 8.28 8.03 1jvdA1 THR 174 HA 0.09 -0.01 0.43 -0.75 4.39 4.15 1jvdA1 THR 174 HB -0.21 0.15 0.17 -0.04 4.32 4.40 1jvdA1 THR 174 HG23 -0.20 -0.02 -0.14 -0.04 1.22 0.81 1jvdA1 LYS 175 H -0.33 0.55 -0.05 -0.55 8.42 8.03 1jvdA1 LYS 175 HA -0.71 0.02 0.40 -0.75 4.32 3.28 1jvdA1 LYS 175 HB2 -0.25 0.10 0.15 -0.04 1.87 1.83 1jvdA1 LYS 175 HB3 -0.27 -0.03 -0.02 -0.04 1.79 1.44 1jvdA1 LYS 175 HG2 -1.22 -0.02 0.01 -0.04 1.46 0.19 1jvdA1 LYS 175 HG3 -0.59 0.17 -0.01 -0.04 1.46 0.99 1jvdA1 LYS 175 HD2 -0.18 -0.03 -0.06 -0.04 1.69 1.38 1jvdA1 LYS 175 HD3 -0.19 0.01 -0.02 -0.04 1.68 1.44 1jvdA1 LYS 175 HE2 -0.18 -0.07 -0.13 -0.04 2.99 2.58 1jvdA1 LYS 175 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.83 1jvdA1 GLU 176 H -0.07 0.58 -0.10 -0.55 8.60 8.47 1jvdA1 GLU 176 HA -0.06 0.02 0.46 -0.75 4.29 3.95 1jvdA1 GLU 176 HB2 -0.03 0.01 0.10 -0.04 2.09 2.14 1jvdA1 GLU 176 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 1jvdA1 GLU 176 HG2 0.00 0.01 -0.13 -0.04 2.34 2.18 1jvdA1 GLU 176 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 1jvdA1 PHE 177 H 0.19 0.53 -0.16 -0.55 8.34 8.35 1jvdA1 PHE 177 HA 0.05 0.00 0.34 -0.75 4.62 4.26 1jvdA1 PHE 177 HB2 0.10 0.09 0.17 -0.04 3.15 3.46 1jvdA1 PHE 177 HB3 0.18 0.15 0.15 -0.04 3.06 3.50 1jvdA1 PHE 177 HD2 0.11 0.02 -0.09 -0.04 7.28 7.28 1jvdA1 PHE 177 HE2 0.22 -0.02 -0.02 -0.04 7.38 7.51 1jvdA1 PHE 177 HZ 0.04 0.02 0.03 -0.04 7.32 7.37 1jvdA1 PHE 178 H 0.26 0.44 -0.29 -0.55 8.34 8.20 1jvdA1 PHE 178 HA -0.44 0.01 0.41 -0.75 4.62 3.84 1jvdA1 PHE 178 HB2 -0.21 0.12 0.12 -0.04 3.15 3.15 1jvdA1 PHE 178 HB3 -0.61 -0.05 -0.03 -0.04 3.06 2.32 1jvdA1 PHE 178 HD2 0.08 0.09 -0.04 -0.04 7.28 7.37 1jvdA1 PHE 178 HE2 -1.09 -0.01 -0.10 -0.04 7.38 6.14 1jvdA1 PHE 178 HZ -1.03 -0.02 -0.10 -0.04 7.32 6.13 1jvdA1 THR 179 H -0.20 0.52 -0.09 -0.55 8.28 7.97 1jvdA1 THR 179 HA -0.42 -0.01 0.42 -0.75 4.39 3.63 1jvdA1 THR 179 HB -0.10 0.08 0.19 -0.04 4.32 4.44 1jvdA1 THR 179 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1jvdA1 LYS 180 H -0.20 0.67 -0.07 -0.55 8.42 8.27 1jvdA1 LYS 180 HA -0.21 0.01 0.38 -0.75 4.32 3.75 1jvdA1 LYS 180 HB2 -0.37 0.13 0.11 -0.04 1.87 1.70 1jvdA1 LYS 180 HB3 -0.37 -0.04 0.04 -0.04 1.79 1.37 1jvdA1 LYS 180 HG2 -0.12 0.23 0.04 -0.04 1.46 1.57 1jvdA1 LYS 180 HG3 -0.11 -0.07 -0.05 -0.04 1.46 1.19 1jvdA1 LYS 180 HD2 -0.14 -0.00 0.03 -0.04 1.69 1.53 1jvdA1 LYS 180 HD3 -0.12 -0.01 0.00 -0.04 1.68 1.52 1jvdA1 LYS 180 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1jvdA1 LYS 180 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1jvdA1 HIS 181 H -0.41 0.31 -0.43 -0.55 8.41 7.34 1jvdA1 HIS 181 HA -0.31 0.22 0.87 -0.75 4.63 4.65 1jvdA1 HIS 181 HB2 -1.21 0.08 0.13 -0.04 3.26 2.22 1jvdA1 HIS 181 HB3 -0.88 -0.12 0.20 -0.04 3.20 2.36 1jvdA1 HIS 181 HD2 -0.07 -0.00 0.03 -0.04 6.97 6.89 1jvdA1 HIS 181 HE1 -0.64 -0.02 -0.00 -0.04 7.75 7.03 1jvdA1 LYS 182 H -0.22 0.52 -0.37 -0.55 8.42 7.78 1jvdA1 LYS 182 HA 0.06 0.07 0.34 -0.75 4.32 4.05 1jvdA1 LYS 182 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1jvdA1 LYS 182 HB3 0.06 -0.02 0.17 -0.04 1.79 1.96 1jvdA1 LYS 182 HG2 -0.09 0.01 -0.38 -0.04 1.46 0.97 1jvdA1 LYS 182 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.31 1jvdA1 LYS 182 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1jvdA1 LYS 182 HD3 -0.02 0.11 0.08 -0.04 1.68 1.81 1jvdA1 LYS 182 HE2 -0.11 0.19 0.00 -0.04 2.99 3.03 1jvdA1 LYS 182 HE3 -0.05 -0.07 0.00 -0.04 2.99 2.84 1jvdA1 TYR 183 H -0.47 0.67 -0.15 -0.55 8.29 7.78 1jvdA1 TYR 183 HA -0.01 -0.02 0.21 -0.75 4.56 3.99 1jvdA1 TYR 183 HB2 0.10 0.38 -0.10 -0.04 3.06 3.39 1jvdA1 TYR 183 HB3 0.24 -0.08 -0.03 -0.04 2.98 3.07 1jvdA1 TYR 183 HD2 0.17 0.01 -0.24 -0.04 7.15 7.06 1jvdA1 TYR 183 HE2 0.13 0.03 -0.03 -0.04 6.85 6.94 1jvdA1 PHE 184 H -0.44 0.46 -0.44 -0.55 8.34 7.37 1jvdA1 PHE 184 HA 0.07 0.09 0.29 -0.75 4.62 4.32 1jvdA1 PHE 184 HB2 0.16 0.11 -0.02 -0.04 3.15 3.36 1jvdA1 PHE 184 HB3 0.08 -0.03 0.17 -0.04 3.06 3.25 1jvdA1 PHE 184 HD2 -0.05 0.08 -0.17 -0.04 7.28 7.10 1jvdA1 PHE 184 HE2 -1.42 -0.00 -0.08 -0.04 7.38 5.83 1jvdA1 PHE 184 HZ -0.18 -0.01 -0.13 -0.04 7.32 6.96 1jvdA1 GLY 185 H 0.16 0.44 -0.40 -0.55 8.43 8.09 1jvdA1 GLY 185 HA2 0.12 -0.01 0.30 -0.51 4.01 3.90 1jvdA1 GLY 185 HA3 0.14 0.09 0.68 -0.51 4.01 4.41 1jvdA1 LEU 186 H 0.28 0.44 -0.23 -0.55 8.37 8.31 1jvdA1 LEU 186 HA 0.14 0.11 0.63 -0.75 4.35 4.49 1jvdA1 LEU 186 HB2 0.41 0.15 0.04 -0.04 1.64 2.19 1jvdA1 LEU 186 HB3 0.25 -0.05 0.02 -0.04 1.64 1.83 1jvdA1 LEU 186 HG 0.24 0.02 -0.12 -0.04 1.64 1.75 1jvdA1 LEU 186 HD13 0.38 0.00 0.01 -0.04 0.93 1.28 1jvdA1 LEU 186 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 1jvdA1 LYS 187 H 0.08 0.17 0.11 -0.55 8.42 8.23 1jvdA1 LYS 187 HA -0.06 0.21 0.88 -0.75 4.32 4.60 1jvdA1 LYS 187 HB2 0.00 -0.02 0.10 -0.04 1.87 1.92 1jvdA1 LYS 187 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 1jvdA1 LYS 187 HG2 0.01 0.07 -0.08 -0.04 1.46 1.42 1jvdA1 LYS 187 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 1jvdA1 LYS 187 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1jvdA1 LYS 187 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1jvdA1 LYS 187 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1jvdA1 LYS 187 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1jvdA1 LYS 188 H -0.44 0.24 0.12 -0.55 8.42 7.78 1jvdA1 LYS 188 HA -0.36 0.08 0.35 -0.75 4.32 3.63 1jvdA1 LYS 188 HB2 -1.32 0.04 0.09 -0.04 1.87 0.64 1jvdA1 LYS 188 HB3 -0.34 -0.05 0.10 -0.04 1.79 1.46 1jvdA1 LYS 188 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 1jvdA1 LYS 188 HG3 -0.05 -0.01 -0.02 -0.04 1.46 1.34 1jvdA1 LYS 188 HD2 -0.08 -0.04 -0.13 -0.04 1.69 1.40 1jvdA1 LYS 188 HD3 -0.06 0.08 -0.75 -0.04 1.68 0.91 1jvdA1 LYS 188 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1jvdA1 LYS 188 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 1jvdA1 GLU 189 H -0.12 0.03 -0.23 -0.55 8.60 7.73 1jvdA1 GLU 189 HA -0.04 0.06 0.39 -0.75 4.29 3.94 1jvdA1 GLU 189 HB2 -0.05 -0.08 0.04 -0.04 2.09 1.97 1jvdA1 GLU 189 HB3 -0.03 0.04 -0.11 -0.04 1.99 1.85 1jvdA1 GLU 189 HG2 -0.01 0.06 -0.08 -0.04 2.34 2.27 1jvdA1 GLU 189 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1jvdA1 ASN 190 H -0.03 0.59 -0.42 -0.55 8.53 8.13 1jvdA1 ASN 190 HA -0.04 0.21 0.86 -0.75 4.76 5.03 1jvdA1 ASN 190 HB2 0.06 0.04 0.06 -0.04 2.88 2.99 1jvdA1 ASN 190 HB3 0.03 -0.06 0.12 -0.04 2.79 2.84 1jvdA1 ASN 190 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1jvdA1 ASN 190 HD22 0.04 -0.06 0.02 -0.04 7.74 7.69 1jvdA1 VAL 191 H -0.05 0.57 -0.13 -0.55 8.24 8.08 1jvdA1 VAL 191 HA -0.05 0.20 1.06 -0.75 4.13 4.58 1jvdA1 VAL 191 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 1jvdA1 VAL 191 HG13 -0.87 -0.03 -0.13 -0.04 0.97 -0.10 1jvdA1 VAL 191 HG23 0.36 0.01 -0.13 -0.04 0.95 1.14 1jvdA1 ILE 192 H -0.33 0.70 0.19 -0.55 8.25 8.26 1jvdA1 ILE 192 HA -0.13 0.23 1.11 -0.75 4.18 4.64 1jvdA1 ILE 192 HB -0.24 -0.12 0.06 -0.04 1.89 1.55 1jvdA1 ILE 192 HG12 -0.20 0.00 -0.14 -0.04 1.49 1.11 1jvdA1 ILE 192 HG13 -0.16 0.15 -0.37 -0.04 1.21 0.79 1jvdA1 ILE 192 HG23 0.12 0.00 -0.21 -0.04 0.93 0.80 1jvdA1 ILE 192 HD13 -0.71 -0.01 -0.36 -0.04 0.88 -0.24 1jvdA1 PHE 193 H 0.07 0.21 0.13 -0.55 8.34 8.20 1jvdA1 PHE 193 HA -0.09 0.23 0.80 -0.75 4.62 4.80 1jvdA1 PHE 193 HB2 -0.06 -0.00 0.11 -0.04 3.15 3.16 1jvdA1 PHE 193 HB3 -0.11 -0.03 -0.03 -0.04 3.06 2.84 1jvdA1 PHE 193 HD2 -0.22 0.04 -0.03 -0.04 7.28 7.03 1jvdA1 PHE 193 HE2 -0.60 -0.00 -0.10 -0.04 7.38 6.64 1jvdA1 PHE 193 HZ -1.74 -0.01 -0.10 -0.04 7.32 5.43 1jvdA1 PHE 194 H -0.04 0.67 0.42 -0.55 8.34 8.82 1jvdA1 PHE 194 HA 0.06 0.13 0.59 -0.75 4.62 4.64 1jvdA1 PHE 194 HB2 0.04 0.03 0.07 -0.04 3.15 3.25 1jvdA1 PHE 194 HB3 0.07 0.10 -0.23 -0.04 3.06 2.96 1jvdA1 PHE 194 HD2 0.06 0.13 -0.29 -0.04 7.28 7.14 1jvdA1 PHE 194 HE2 0.03 -0.02 -0.26 -0.04 7.38 7.09 1jvdA1 PHE 194 HZ -0.02 -0.04 -0.16 -0.04 7.32 7.06 1jvdA1 GLN 195 H 0.17 0.21 0.12 -0.55 8.47 8.42 1jvdA1 GLN 195 HA -0.12 0.25 1.41 -0.75 4.36 5.14 1jvdA1 GLN 195 HB2 -0.01 -0.07 -0.08 -0.04 2.15 1.94 1jvdA1 GLN 195 HB3 0.00 -0.05 -0.16 -0.04 2.02 1.77 1jvdA1 GLN 195 HG2 0.06 0.00 0.01 -0.04 2.40 2.43 1jvdA1 GLN 195 HG3 0.04 0.13 -0.23 -0.04 2.39 2.29 1jvdA1 GLN 195 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 1jvdA1 GLN 195 HE22 0.01 0.07 -0.01 -0.04 7.69 7.72 1jvdA1 GLN 196 H -0.06 0.64 0.38 -0.55 8.47 8.88 1jvdA1 GLN 196 HA 0.02 0.07 0.50 -0.75 4.36 4.20 1jvdA1 GLN 196 HB2 -0.07 0.01 0.01 -0.04 2.15 2.06 1jvdA1 GLN 196 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.92 1jvdA1 GLN 196 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 1jvdA1 GLN 196 HG3 -0.03 0.00 -0.14 -0.04 2.39 2.19 1jvdA1 GLN 196 HE21 0.00 -0.18 -0.24 -0.04 6.97 6.50 1jvdA1 GLN 196 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 1jvdA1 GLY 197 H 0.03 0.09 0.15 -0.55 8.43 8.16 1jvdA1 GLY 197 HA2 0.03 0.17 0.60 -0.51 4.01 4.30 1jvdA1 GLY 197 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 1jvdA1 MET 198 H 0.03 0.27 0.23 -0.55 8.47 8.45 1jvdA1 MET 198 HA 0.02 0.18 0.98 -0.75 4.52 4.94 1jvdA1 MET 198 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1jvdA1 MET 198 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 1jvdA1 MET 198 HG2 0.01 0.05 -0.43 -0.04 2.63 2.22 1jvdA1 MET 198 HG3 0.01 0.01 -0.18 -0.04 2.56 2.36 1jvdA1 MET 198 HE3 0.01 0.01 -0.33 -0.04 2.10 1.75 1jvdA1 LEU 199 H 0.01 0.65 0.35 -0.55 8.37 8.84 1jvdA1 LEU 199 HA 0.03 0.14 0.75 -0.75 4.35 4.51 1jvdA1 LEU 199 HB2 -0.01 0.03 0.03 -0.04 1.64 1.64 1jvdA1 LEU 199 HB3 -0.02 0.12 0.05 -0.04 1.64 1.74 1jvdA1 LEU 199 HG 0.03 -0.13 -0.26 -0.04 1.64 1.24 1jvdA1 LEU 199 HD13 -0.15 0.07 -0.05 -0.04 0.93 0.75 1jvdA1 LEU 199 HD23 0.12 0.03 0.08 -0.04 0.89 1.08 1jvdA1 PRO 200 HA 0.02 0.24 0.82 -0.51 4.44 5.00 1jvdA1 PRO 200 HB2 0.03 0.11 0.09 -0.04 2.28 2.48 1jvdA1 PRO 200 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1jvdA1 PRO 200 HG2 0.04 0.06 0.06 -0.04 2.03 2.14 1jvdA1 PRO 200 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 1jvdA1 PRO 200 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 1jvdA1 PRO 200 HD3 0.00 0.11 0.12 -0.04 3.65 3.84 1jvdA1 ALA 201 H 0.02 0.58 0.33 -0.55 8.40 8.78 1jvdA1 ALA 201 HA -0.00 0.20 0.68 -0.75 4.34 4.46 1jvdA1 ALA 201 HB3 -0.01 -0.03 0.01 -0.04 1.41 1.34 1jvdA1 MET 202 H -0.02 0.40 0.29 -0.55 8.47 8.59 1jvdA1 MET 202 HA -0.06 0.18 1.05 -0.75 4.52 4.93 1jvdA1 MET 202 HB2 0.10 -0.03 -0.02 -0.04 2.15 2.15 1jvdA1 MET 202 HB3 -0.15 0.03 -0.19 -0.04 2.03 1.68 1jvdA1 MET 202 HG2 -0.02 -0.07 -0.32 -0.04 2.63 2.18 1jvdA1 MET 202 HG3 0.02 0.06 -0.82 -0.04 2.56 1.78 1jvdA1 MET 202 HE3 -0.19 -0.03 -0.22 -0.04 2.10 1.62 1jvdA1 SER 203 H -0.16 0.52 0.22 -0.55 8.46 8.49 1jvdA1 SER 203 HA -0.40 0.17 0.72 -0.75 4.49 4.23 1jvdA1 SER 203 HB2 -0.21 -0.07 0.23 -0.04 3.95 3.86 1jvdA1 SER 203 HB3 -0.28 0.10 0.15 -0.04 3.93 3.85 1jvdA1 PHE 204 H -0.45 0.32 0.25 -0.55 8.34 7.90 1jvdA1 PHE 204 HA 0.21 0.14 0.41 -0.75 4.62 4.62 1jvdA1 PHE 204 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 1jvdA1 PHE 204 HB3 0.09 0.04 0.10 -0.04 3.06 3.25 1jvdA1 PHE 204 HD2 0.08 0.01 -0.03 -0.04 7.28 7.30 1jvdA1 PHE 204 HE2 0.08 0.22 -0.15 -0.04 7.38 7.49 1jvdA1 PHE 204 HZ 0.06 -0.05 -0.20 -0.04 7.32 7.09 1jvdA1 ASP 205 H -0.02 -0.03 -0.45 -0.55 8.40 7.35 1jvdA1 ASP 205 HA 0.06 0.22 0.74 -0.75 4.63 4.90 1jvdA1 ASP 205 HB2 -0.07 0.04 0.10 -0.04 2.71 2.74 1jvdA1 ASP 205 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 1jvdA1 GLY 206 H -0.31 0.54 -0.25 -0.55 8.43 7.87 1jvdA1 GLY 206 HA2 -2.18 0.04 0.21 -0.51 4.01 1.58 1jvdA1 GLY 206 HA3 -0.77 0.17 0.60 -0.51 4.01 3.51 1jvdA1 LYS 207 H -0.28 -0.06 -0.14 -0.55 8.42 7.38 1jvdA1 LYS 207 HA -0.11 0.27 0.89 -0.75 4.32 4.62 1jvdA1 LYS 207 HB2 -0.29 -0.13 0.04 -0.04 1.87 1.45 1jvdA1 LYS 207 HB3 -0.52 0.06 0.02 -0.04 1.79 1.31 1jvdA1 LYS 207 HG2 -0.22 0.27 0.05 -0.04 1.46 1.52 1jvdA1 LYS 207 HG3 -0.22 0.01 -0.17 -0.04 1.46 1.03 1jvdA1 LYS 207 HD2 -0.37 -0.06 -0.02 -0.04 1.69 1.20 1jvdA1 LYS 207 HD3 -0.74 -0.07 0.00 -0.04 1.68 0.82 1jvdA1 LYS 207 HE2 -0.17 -0.07 -0.01 -0.04 2.99 2.70 1jvdA1 LYS 207 HE3 -0.15 0.11 -0.01 -0.04 2.99 2.90 1jvdA1 ILE 208 H 0.14 0.12 0.15 -0.55 8.25 8.12 1jvdA1 ILE 208 HA 0.02 0.24 0.59 -0.75 4.18 4.27 1jvdA1 ILE 208 HB 0.10 -0.08 0.10 -0.04 1.89 1.97 1jvdA1 ILE 208 HG12 0.07 0.07 -0.02 -0.04 1.49 1.57 1jvdA1 ILE 208 HG13 0.07 0.01 0.01 -0.04 1.21 1.26 1jvdA1 ILE 208 HG23 0.07 0.03 -0.06 -0.04 0.93 0.92 1jvdA1 ILE 208 HD13 0.24 -0.02 0.00 -0.04 0.88 1.06 1jvdA1 ILE 209 H 0.03 0.57 0.28 -0.55 8.25 8.58 1jvdA1 ILE 209 HA 0.08 0.12 0.76 -0.75 4.18 4.38 1jvdA1 ILE 209 HB 0.00 -0.02 0.02 -0.04 1.89 1.85 1jvdA1 ILE 209 HG12 -0.16 0.03 -0.09 -0.04 1.49 1.23 1jvdA1 ILE 209 HG13 -0.08 -0.02 -0.17 -0.04 1.21 0.90 1jvdA1 ILE 209 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.70 1jvdA1 ILE 209 HD13 -0.13 -0.01 -0.38 -0.04 0.88 0.32 1jvdA1 LEU 210 H 0.16 0.21 0.17 -0.55 8.37 8.36 1jvdA1 LEU 210 HA 0.08 0.04 0.90 -0.75 4.35 4.61 1jvdA1 LEU 210 HB2 0.18 -0.00 0.09 -0.04 1.64 1.87 1jvdA1 LEU 210 HB3 0.10 0.22 -0.05 -0.04 1.64 1.87 1jvdA1 LEU 210 HG 0.09 -0.03 -0.12 -0.04 1.64 1.53 1jvdA1 LEU 210 HD13 0.25 0.01 -0.05 -0.04 0.93 1.10 1jvdA1 LEU 210 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.73 1jvdA1 GLU 211 H 0.05 0.60 0.35 -0.55 8.60 9.06 1jvdA1 GLU 211 HA 0.06 0.23 0.49 -0.75 4.29 4.31 1jvdA1 GLU 211 HB2 0.04 -0.03 -0.12 -0.04 2.09 1.93 1jvdA1 GLU 211 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.87 1jvdA1 GLU 211 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.17 1jvdA1 GLU 211 HG3 0.03 0.09 0.01 -0.04 2.34 2.43 1jvdA1 GLU 212 H 0.02 0.40 0.21 -0.55 8.60 8.68 1jvdA1 GLU 212 HA -0.07 0.26 0.75 -0.75 4.29 4.47 1jvdA1 GLU 212 HB2 -0.02 -0.07 -0.02 -0.04 2.09 1.94 1jvdA1 GLU 212 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1jvdA1 GLU 212 HG2 -0.02 0.01 -0.36 -0.04 2.34 1.93 1jvdA1 GLU 212 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 1jvdA1 LYS 213 H -0.21 0.21 0.08 -0.55 8.42 7.95 1jvdA1 LYS 213 HA -0.38 0.12 0.30 -0.75 4.32 3.61 1jvdA1 LYS 213 HB2 -0.23 -0.02 0.00 -0.04 1.87 1.58 1jvdA1 LYS 213 HB3 -0.36 0.02 0.01 -0.04 1.79 1.41 1jvdA1 LYS 213 HG2 -1.57 0.04 -0.00 -0.04 1.46 -0.12 1jvdA1 LYS 213 HG3 -0.46 -0.02 0.05 -0.04 1.46 0.99 1jvdA1 LYS 213 HD2 -0.24 -0.00 -0.00 -0.04 1.69 1.40 1jvdA1 LYS 213 HD3 -0.46 -0.00 -0.01 -0.04 1.68 1.18 1jvdA1 LYS 213 HE2 -0.42 -0.04 0.02 -0.04 2.99 2.51 1jvdA1 LYS 213 HE3 -0.25 0.04 0.03 -0.04 2.99 2.77 1jvdA1 ASN 214 H -0.03 -0.06 -0.59 -0.55 8.53 7.29 1jvdA1 ASN 214 HA 0.09 0.32 0.93 -0.75 4.76 5.35 1jvdA1 ASN 214 HB2 0.04 0.05 0.06 -0.04 2.88 2.98 1jvdA1 ASN 214 HB3 -0.00 -0.02 -0.27 -0.04 2.79 2.45 1jvdA1 ASN 214 HD21 -0.00 -0.00 -0.04 -0.04 7.03 6.94 1jvdA1 ASN 214 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 1jvdA1 LYS 215 H 0.03 0.39 -0.11 -0.55 8.42 8.17 1jvdA1 LYS 215 HA 0.05 0.20 0.88 -0.75 4.32 4.69 1jvdA1 LYS 215 HB2 0.02 0.06 -0.23 -0.04 1.87 1.67 1jvdA1 LYS 215 HB3 0.01 -0.14 -0.01 -0.04 1.79 1.61 1jvdA1 LYS 215 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.30 1jvdA1 LYS 215 HG3 0.03 0.23 -0.31 -0.04 1.46 1.37 1jvdA1 LYS 215 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1jvdA1 LYS 215 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1jvdA1 LYS 215 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1jvdA1 LYS 215 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1jvdA1 VAL 216 H 0.05 0.18 0.10 -0.55 8.24 8.02 1jvdA1 VAL 216 HA 0.05 0.12 0.65 -0.75 4.13 4.20 1jvdA1 VAL 216 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 1jvdA1 VAL 216 HG13 0.04 0.04 -0.18 -0.04 0.97 0.83 1jvdA1 VAL 216 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 1jvdA1 SER 217 H 0.05 0.69 0.35 -0.55 8.46 9.01 1jvdA1 SER 217 HA 0.03 0.02 0.55 -0.75 4.49 4.34 1jvdA1 SER 217 HB2 0.05 0.06 -0.06 -0.04 3.95 3.96 1jvdA1 SER 217 HB3 0.03 -0.00 0.18 -0.04 3.93 4.10 1jvdA1 MET 218 H 0.02 0.19 0.28 -0.55 8.47 8.41 1jvdA1 MET 218 HA 0.02 0.22 0.89 -0.75 4.52 4.90 1jvdA1 MET 218 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 1jvdA1 MET 218 HB3 0.01 -0.06 -0.08 -0.04 2.03 1.87 1jvdA1 MET 218 HG2 0.02 0.12 -0.30 -0.04 2.63 2.43 1jvdA1 MET 218 HG3 0.02 -0.03 -0.09 -0.04 2.56 2.42 1jvdA1 MET 218 HE3 -0.00 0.00 -0.14 -0.04 2.10 1.92 1jvdA1 ALA 219 H 0.01 0.63 0.35 -0.55 8.40 8.84 1jvdA1 ALA 219 HA 0.01 0.07 0.70 -0.75 4.34 4.37 1jvdA1 ALA 219 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1jvdA1 PRO 220 HA 0.01 0.30 0.63 -0.51 4.44 4.87 1jvdA1 PRO 220 HB2 0.01 -0.00 0.09 -0.04 2.28 2.33 1jvdA1 PRO 220 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 1jvdA1 PRO 220 HG2 0.00 -0.07 0.18 -0.04 2.03 2.10 1jvdA1 PRO 220 HG3 0.00 -0.01 0.14 -0.04 2.03 2.12 1jvdA1 PRO 220 HD2 0.01 0.16 0.24 -0.04 3.68 4.05 1jvdA1 PRO 220 HD3 0.01 0.17 0.25 -0.04 3.65 4.03 1jvdA1 ASP 221 H 0.02 0.36 0.14 -0.55 8.40 8.37 1jvdA1 ASP 221 HA 0.02 0.36 0.62 -0.75 4.63 4.87 1jvdA1 ASP 221 HB2 0.05 -0.02 0.14 -0.04 2.71 2.84 1jvdA1 ASP 221 HB3 0.04 0.08 -0.15 -0.04 2.70 2.63 1jvdA1 GLY 222 H 0.02 0.09 -0.70 -0.55 8.43 7.30 1jvdA1 GLY 222 HA2 0.06 0.06 0.30 -0.51 4.01 3.93 1jvdA1 GLY 222 HA3 0.06 0.20 0.65 -0.51 4.01 4.41 1jvdA1 ASN 223 H 0.04 0.21 0.14 -0.55 8.53 8.37 1jvdA1 ASN 223 HA -0.03 0.08 0.39 -0.75 4.76 4.45 1jvdA1 ASN 223 HB2 -0.02 0.03 0.14 -0.04 2.88 2.98 1jvdA1 ASN 223 HB3 -0.02 0.08 0.10 -0.04 2.79 2.91 1jvdA1 ASN 223 HD21 -0.08 0.00 0.03 -0.04 7.03 6.94 1jvdA1 ASN 223 HD22 -0.02 0.08 0.04 -0.04 7.74 7.80 1jvdA1 GLY 224 H 0.03 0.70 -0.53 -0.55 8.43 8.08 1jvdA1 GLY 224 HA2 -0.04 0.08 0.19 -0.51 4.01 3.73 1jvdA1 GLY 224 HA3 0.02 -0.01 -0.63 -0.51 4.01 2.89 1jvdA1 GLY 225 H -0.02 0.77 -0.43 -0.55 8.43 8.19 1jvdA1 GLY 225 HA2 0.00 0.12 0.54 -0.51 4.01 4.17 1jvdA1 GLY 225 HA3 0.00 0.04 0.21 -0.51 4.01 3.75 1jvdA1 LEU 226 H -0.19 0.27 -0.73 -0.55 8.37 7.17 1jvdA1 LEU 226 HA 0.00 0.04 0.35 -0.75 4.35 3.98 1jvdA1 LEU 226 HB2 -0.14 0.02 0.05 -0.04 1.64 1.54 1jvdA1 LEU 226 HB3 -0.59 0.04 0.05 -0.04 1.64 1.11 1jvdA1 LEU 226 HG -0.38 0.00 -0.47 -0.04 1.64 0.75 1jvdA1 LEU 226 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 1jvdA1 LEU 226 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 1jvdA1 TYR 227 H -0.57 0.29 -0.29 -0.55 8.29 7.17 1jvdA1 TYR 227 HA -0.05 0.05 0.36 -0.75 4.56 4.16 1jvdA1 TYR 227 HB2 -0.04 0.09 0.03 -0.04 3.06 3.09 1jvdA1 TYR 227 HB3 -0.07 0.05 -0.09 -0.04 2.98 2.83 1jvdA1 TYR 227 HD2 -0.10 0.09 -0.01 -0.04 7.15 7.09 1jvdA1 TYR 227 HE2 -0.19 0.02 0.00 -0.04 6.85 6.64 1jvdA1 ARG 228 H 0.07 0.16 -0.20 -0.55 8.46 7.94 1jvdA1 ARG 228 HA 0.05 0.13 0.51 -0.75 4.34 4.27 1jvdA1 ARG 228 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 1jvdA1 ARG 228 HB3 0.06 0.01 -0.01 -0.04 1.80 1.82 1jvdA1 ARG 228 HG2 0.07 0.04 0.03 -0.04 1.67 1.76 1jvdA1 ARG 228 HG3 0.07 -0.00 -0.03 -0.04 1.67 1.67 1jvdA1 ARG 228 HD2 0.11 0.07 -0.05 -0.04 3.22 3.30 1jvdA1 ARG 228 HD3 0.09 -0.05 0.00 -0.04 3.22 3.22 1jvdA1 ALA 229 H 0.05 0.36 -0.38 -0.55 8.40 7.89 1jvdA1 ALA 229 HA 0.10 0.06 0.42 -0.75 4.34 4.17 1jvdA1 ALA 229 HB3 0.25 -0.00 0.06 -0.04 1.41 1.67 1jvdA1 LEU 230 H 0.00 0.75 -0.07 -0.55 8.37 8.51 1jvdA1 LEU 230 HA -0.41 -0.02 0.33 -0.75 4.35 3.49 1jvdA1 LEU 230 HB2 -0.05 0.15 0.12 -0.04 1.64 1.82 1jvdA1 LEU 230 HB3 -0.16 -0.16 -0.04 -0.04 1.64 1.24 1jvdA1 LEU 230 HG -0.07 0.20 -0.06 -0.04 1.64 1.67 1jvdA1 LEU 230 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1jvdA1 LEU 230 HD23 -0.43 -0.02 -0.12 -0.04 0.89 0.28 1jvdA1 ALA 231 H -0.02 0.46 -0.26 -0.55 8.40 8.04 1jvdA1 ALA 231 HA -0.05 -0.05 0.42 -0.75 4.34 3.90 1jvdA1 ALA 231 HB3 -0.01 0.05 0.15 -0.04 1.41 1.55 1jvdA1 ALA 232 H 0.01 0.65 0.01 -0.55 8.40 8.53 1jvdA1 ALA 232 HA 0.00 0.01 0.33 -0.75 4.34 3.92 1jvdA1 ALA 232 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1jvdA1 GLN 233 H -0.04 0.30 -0.55 -0.55 8.47 7.63 1jvdA1 GLN 233 HA 0.00 0.25 1.07 -0.75 4.36 4.93 1jvdA1 GLN 233 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 1jvdA1 GLN 233 HB3 0.05 -0.02 0.09 -0.04 2.02 2.10 1jvdA1 GLN 233 HG2 -0.03 0.39 0.07 -0.04 2.40 2.79 1jvdA1 GLN 233 HG3 0.03 -0.13 -0.03 -0.04 2.39 2.22 1jvdA1 GLN 233 HE21 0.17 0.08 0.10 -0.04 6.97 7.27 1jvdA1 GLN 233 HE22 0.44 -0.05 -0.01 -0.04 7.69 8.02 1jvdA1 ASN 234 H -0.05 0.60 -0.01 -0.55 8.53 8.52 1jvdA1 ASN 234 HA -0.06 -0.02 0.39 -0.75 4.76 4.31 1jvdA1 ASN 234 HB2 -0.02 0.17 -0.05 -0.04 2.88 2.94 1jvdA1 ASN 234 HB3 -0.02 -0.12 0.16 -0.04 2.79 2.77 1jvdA1 ASN 234 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.98 1jvdA1 ASN 234 HD22 -0.02 -0.08 0.04 -0.04 7.74 7.63 1jvdA1 ILE 235 H -0.18 0.52 -0.06 -0.55 8.25 7.98 1jvdA1 ILE 235 HA -0.09 0.16 0.39 -0.75 4.18 3.89 1jvdA1 ILE 235 HB -0.40 -0.08 0.04 -0.04 1.89 1.42 1jvdA1 ILE 235 HG12 -0.48 0.10 -0.03 -0.04 1.49 1.03 1jvdA1 ILE 235 HG13 -1.55 -0.05 -0.12 -0.04 1.21 -0.55 1jvdA1 ILE 235 HG23 -0.44 -0.00 -0.18 -0.04 0.93 0.26 1jvdA1 ILE 235 HD13 -0.17 0.03 -0.15 -0.04 0.88 0.55 1jvdA1 VAL 236 H -0.14 0.16 -0.15 -0.55 8.24 7.56 1jvdA1 VAL 236 HA -0.14 0.08 0.27 -0.75 4.13 3.58 1jvdA1 VAL 236 HB -0.08 0.02 -0.02 -0.04 2.12 1.99 1jvdA1 VAL 236 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 1jvdA1 VAL 236 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.69 1jvdA1 GLU 237 H -0.05 0.13 -0.34 -0.55 8.60 7.78 1jvdA1 GLU 237 HA -0.01 0.04 0.33 -0.75 4.29 3.90 1jvdA1 GLU 237 HB2 -0.01 0.20 0.06 -0.04 2.09 2.28 1jvdA1 GLU 237 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 1jvdA1 GLU 237 HG2 -0.01 0.04 0.02 -0.04 2.34 2.34 1jvdA1 GLU 237 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 1jvdA1 ASP 238 H -0.01 0.30 -0.43 -0.55 8.40 7.71 1jvdA1 ASP 238 HA 0.05 0.03 0.39 -0.75 4.63 4.35 1jvdA1 ASP 238 HB2 0.06 0.07 0.14 -0.04 2.71 2.94 1jvdA1 ASP 238 HB3 0.15 0.17 0.14 -0.04 2.70 3.11 1jvdA1 MET 239 H -0.01 0.42 -0.13 -0.55 8.47 8.20 1jvdA1 MET 239 HA 0.14 0.05 0.35 -0.75 4.52 4.31 1jvdA1 MET 239 HB2 -0.08 0.10 0.10 -0.04 2.15 2.24 1jvdA1 MET 239 HB3 -0.02 -0.02 -0.08 -0.04 2.03 1.87 1jvdA1 MET 239 HG2 -0.19 -0.01 -0.11 -0.04 2.63 2.28 1jvdA1 MET 239 HG3 -0.28 0.05 -0.06 -0.04 2.56 2.22 1jvdA1 MET 239 HE3 -0.13 0.01 -0.15 -0.04 2.10 1.79 1jvdA1 GLU 240 H 0.01 0.47 -0.21 -0.55 8.60 8.32 1jvdA1 GLU 240 HA 0.04 0.08 0.43 -0.75 4.29 4.10 1jvdA1 GLU 240 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1jvdA1 GLU 240 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1jvdA1 GLU 240 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1jvdA1 GLU 240 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.27 1jvdA1 GLN 241 H 0.03 0.66 -0.07 -0.55 8.47 8.54 1jvdA1 GLN 241 HA 0.03 -0.02 0.38 -0.75 4.36 3.99 1jvdA1 GLN 241 HB2 0.03 0.14 0.18 -0.04 2.15 2.46 1jvdA1 GLN 241 HB3 0.04 0.09 0.05 -0.04 2.02 2.16 1jvdA1 GLN 241 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 1jvdA1 GLN 241 HG3 0.03 0.00 0.00 -0.04 2.39 2.38 1jvdA1 GLN 241 HE21 0.02 -0.04 0.02 -0.04 6.97 6.92 1jvdA1 GLN 241 HE22 0.02 0.00 0.04 -0.04 7.69 7.70 1jvdA1 ARG 242 H 0.07 0.34 -0.36 -0.55 8.46 7.95 1jvdA1 ARG 242 HA 0.05 0.06 0.62 -0.75 4.34 4.32 1jvdA1 ARG 242 HB2 0.10 -0.00 0.06 -0.04 1.90 2.03 1jvdA1 ARG 242 HB3 0.07 0.01 0.09 -0.04 1.80 1.93 1jvdA1 ARG 242 HG2 0.05 -0.05 -0.02 -0.04 1.67 1.62 1jvdA1 ARG 242 HG3 0.08 0.14 0.01 -0.04 1.67 1.86 1jvdA1 ARG 242 HD2 0.18 -0.05 -0.11 -0.04 3.22 3.19 1jvdA1 ARG 242 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.22 1jvdA1 GLY 243 H 0.06 0.28 -0.52 -0.55 8.43 7.71 1jvdA1 GLY 243 HA2 0.08 -0.02 0.33 -0.51 4.01 3.89 1jvdA1 GLY 243 HA3 0.06 0.02 0.43 -0.51 4.01 4.01 1jvdA1 ILE 244 H 0.09 0.49 -0.00 -0.55 8.25 8.27 1jvdA1 ILE 244 HA 0.12 0.18 0.46 -0.75 4.18 4.18 1jvdA1 ILE 244 HB 0.07 -0.12 -0.06 -0.04 1.89 1.74 1jvdA1 ILE 244 HG12 0.12 0.03 -0.08 -0.04 1.49 1.53 1jvdA1 ILE 244 HG13 0.20 -0.14 -0.12 -0.04 1.21 1.12 1jvdA1 ILE 244 HG23 0.08 -0.06 -0.31 -0.04 0.93 0.60 1jvdA1 ILE 244 HD13 0.10 0.07 -0.27 -0.04 0.88 0.74 1jvdA1 TRP 245 H 0.23 0.57 0.33 -0.55 7.97 8.56 1jvdA1 TRP 245 HA 0.01 0.08 0.95 -0.75 4.62 4.91 1jvdA1 TRP 245 HB2 0.01 0.07 0.05 -0.04 3.23 3.33 1jvdA1 TRP 245 HB3 0.01 0.11 0.22 -0.04 3.23 3.53 1jvdA1 TRP 245 HD1 0.09 0.01 -0.14 -0.04 7.22 7.13 1jvdA1 TRP 245 HE1 0.14 0.05 -0.06 -0.04 10.20 10.29 1jvdA1 TRP 245 HE3 0.02 0.10 0.07 -0.04 7.59 7.75 1jvdA1 TRP 245 HZ2 0.06 0.07 -0.01 -0.04 7.44 7.52 1jvdA1 TRP 245 HZ3 0.03 -0.00 0.04 -0.04 7.13 7.16 1jvdA1 TRP 245 HH2 0.04 -0.01 0.02 -0.04 7.19 7.20 1jvdA1 SER 246 H 0.14 0.56 0.40 -0.55 8.46 9.01 1jvdA1 SER 246 HA -0.47 0.17 1.01 -0.75 4.49 4.45 1jvdA1 SER 246 HB2 0.14 0.01 0.09 -0.04 3.95 4.15 1jvdA1 SER 246 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.71 1jvdA1 ILE 247 H -0.37 0.58 0.31 -0.55 8.25 8.22 1jvdA1 ILE 247 HA 0.06 0.34 0.94 -0.75 4.18 4.77 1jvdA1 ILE 247 HB 0.08 -0.06 0.06 -0.04 1.89 1.93 1jvdA1 ILE 247 HG12 -0.10 0.08 -0.30 -0.04 1.49 1.12 1jvdA1 ILE 247 HG13 -0.04 -0.07 -0.23 -0.04 1.21 0.84 1jvdA1 ILE 247 HG23 0.13 -0.02 -0.35 -0.04 0.93 0.65 1jvdA1 ILE 247 HD13 -0.03 0.05 -0.37 -0.04 0.88 0.49 1jvdA1 HIS 248 H 0.23 0.62 0.38 -0.55 8.41 9.10 1jvdA1 HIS 248 HA 0.12 0.27 1.00 -0.75 4.63 5.27 1jvdA1 HIS 248 HB2 0.14 0.03 0.06 -0.04 3.26 3.46 1jvdA1 HIS 248 HB3 0.16 -0.03 0.28 -0.04 3.20 3.57 1jvdA1 HIS 248 HD2 0.29 0.29 -0.00 -0.04 6.97 7.50 1jvdA1 HIS 248 HE1 -0.06 0.22 -0.11 -0.04 7.75 7.75 1jvdA1 VAL 249 H 0.19 0.67 0.26 -0.55 8.24 8.80 1jvdA1 VAL 249 HA 0.15 0.29 0.95 -0.75 4.13 4.77 1jvdA1 VAL 249 HB 0.13 -0.08 0.10 -0.04 2.12 2.22 1jvdA1 VAL 249 HG13 0.20 -0.00 -0.11 -0.04 0.97 1.02 1jvdA1 VAL 249 HG23 0.39 0.01 -0.14 -0.04 0.95 1.17 1jvdA1 TYR 250 H -0.06 0.60 0.42 -0.55 8.29 8.70 1jvdA1 TYR 250 HA -0.07 0.33 0.90 -0.75 4.56 4.96 1jvdA1 TYR 250 HB2 -0.04 0.03 0.14 -0.04 3.06 3.15 1jvdA1 TYR 250 HB3 -0.40 -0.00 -0.29 -0.04 2.98 2.24 1jvdA1 TYR 250 HD2 -0.11 0.15 -0.20 -0.04 7.15 6.95 1jvdA1 TYR 250 HE2 0.14 0.03 -0.18 -0.04 6.85 6.79 1jvdA1 CYS 251 H 0.13 0.35 0.32 -0.55 8.50 8.75 1jvdA1 CYS 251 HA -0.06 0.10 0.75 -0.75 4.58 4.61 1jvdA1 CYS 251 HB2 0.03 -0.02 0.15 -0.04 2.97 3.10 1jvdA1 CYS 251 HB3 0.10 0.14 0.24 -0.04 2.97 3.41 1jvdA1 VAL 252 H -0.05 0.35 0.29 -0.55 8.24 8.28 1jvdA1 VAL 252 HA 0.06 0.12 0.31 -0.75 4.13 3.87 1jvdA1 VAL 252 HB -0.10 -0.01 -0.30 -0.04 2.12 1.68 1jvdA1 VAL 252 HG13 -0.11 -0.03 -0.02 -0.04 0.97 0.77 1jvdA1 VAL 252 HG23 -0.06 0.07 0.17 -0.04 0.95 1.10 1jvdA1 ASP 253 H 0.00 0.05 -0.20 -0.55 8.40 7.70 1jvdA1 ASP 253 HA -0.06 0.24 0.56 -0.75 4.63 4.62 1jvdA1 ASP 253 HB2 -0.09 0.22 0.23 -0.04 2.71 3.02 1jvdA1 ASP 253 HB3 -0.06 -0.01 0.10 -0.04 2.70 2.69 1jvdA1 ASN 254 H 0.06 0.27 -0.37 -0.55 8.53 7.95 1jvdA1 ASN 254 HA -0.07 0.14 0.56 -0.75 4.76 4.64 1jvdA1 ASN 254 HB2 0.13 -0.00 -0.04 -0.04 2.88 2.92 1jvdA1 ASN 254 HB3 0.13 0.13 0.13 -0.04 2.79 3.13 1jvdA1 ASN 254 HD21 0.17 0.78 0.04 -0.04 7.03 7.97 1jvdA1 ASN 254 HD22 0.20 0.01 0.03 -0.04 7.74 7.94 1jvdA1 ILE 255 H -0.09 0.38 0.17 -0.55 8.25 8.16 1jvdA1 ILE 255 HA -0.03 0.13 0.30 -0.75 4.18 3.83 1jvdA1 ILE 255 HB -0.09 0.00 0.06 -0.04 1.89 1.83 1jvdA1 ILE 255 HG12 -0.08 0.04 0.04 -0.04 1.49 1.45 1jvdA1 ILE 255 HG13 -0.05 -0.00 0.05 -0.04 1.21 1.17 1jvdA1 ILE 255 HG23 -0.12 0.05 -0.04 -0.04 0.93 0.79 1jvdA1 ILE 255 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.68 1jvdA1 LEU 256 H -0.03 -0.11 -0.47 -0.55 8.37 7.22 1jvdA1 LEU 256 HA -0.03 0.23 0.55 -0.75 4.35 4.35 1jvdA1 LEU 256 HB2 0.01 -0.15 -0.50 -0.04 1.64 0.96 1jvdA1 LEU 256 HB3 0.01 0.16 -0.22 -0.04 1.64 1.56 1jvdA1 LEU 256 HG -0.09 -0.12 -0.24 -0.04 1.64 1.15 1jvdA1 LEU 256 HD13 -0.03 -0.00 -0.47 -0.04 0.93 0.39 1jvdA1 LEU 256 HD23 -0.12 0.04 -0.29 -0.04 0.89 0.47 1jvdA1 VAL 257 H 0.03 0.33 -0.42 -0.55 8.24 7.62 1jvdA1 VAL 257 HA 0.05 0.03 0.26 -0.75 4.13 3.72 1jvdA1 VAL 257 HB 0.11 -0.04 0.09 -0.04 2.12 2.25 1jvdA1 VAL 257 HG13 0.05 0.05 0.02 -0.04 0.97 1.04 1jvdA1 VAL 257 HG23 -0.03 -0.04 -0.26 -0.04 0.95 0.59 1jvdA1 LYS 258 H 0.04 0.09 0.14 -0.55 8.42 8.12 1jvdA1 LYS 258 HA -0.10 0.22 0.64 -0.75 4.32 4.31 1jvdA1 LYS 258 HB2 0.06 -0.11 0.20 -0.04 1.87 1.99 1jvdA1 LYS 258 HB3 0.15 -0.08 0.08 -0.04 1.79 1.91 1jvdA1 LYS 258 HG2 -0.17 0.13 0.04 -0.04 1.46 1.41 1jvdA1 LYS 258 HG3 0.00 0.22 0.09 -0.04 1.46 1.73 1jvdA1 LYS 258 HD2 0.07 0.12 0.00 -0.04 1.69 1.85 1jvdA1 LYS 258 HD3 0.08 -0.13 0.01 -0.04 1.68 1.59 1jvdA1 LYS 258 HE2 0.21 -0.15 0.00 -0.04 2.99 3.01 1jvdA1 LYS 258 HE3 0.09 0.11 -0.02 -0.04 2.99 3.12 1jvdA1 VAL 259 H -0.04 0.41 0.11 -0.55 8.24 8.17 1jvdA1 VAL 259 HA -0.14 -0.04 0.27 -0.75 4.13 3.46 1jvdA1 VAL 259 HB -0.08 0.04 0.02 -0.04 2.12 2.05 1jvdA1 VAL 259 HG13 -0.33 0.00 -0.14 -0.04 0.97 0.46 1jvdA1 VAL 259 HG23 -0.39 0.05 0.01 -0.04 0.95 0.58 1jvdA1 ALA 260 H 0.80 0.09 0.11 -0.55 8.40 8.85 1jvdA1 ALA 260 HA 0.19 -0.01 0.22 -0.75 4.34 3.98 1jvdA1 ALA 260 HB3 0.06 0.06 -0.13 -0.04 1.41 1.35 1jvdA1 ASP 261 H 0.06 0.33 -0.46 -0.55 8.40 7.78 1jvdA1 ASP 261 HA 0.18 0.16 0.24 -0.75 4.63 4.46 1jvdA1 ASP 261 HB2 0.13 0.25 0.08 -0.04 2.71 3.13 1jvdA1 ASP 261 HB3 0.06 -0.11 0.08 -0.04 2.70 2.69 1jvdA1 PRO 262 HA -0.02 0.09 0.39 -0.51 4.44 4.39 1jvdA1 PRO 262 HB2 -0.02 0.08 0.08 -0.04 2.28 2.38 1jvdA1 PRO 262 HB3 -0.06 0.11 -0.01 -0.04 2.02 2.01 1jvdA1 PRO 262 HG2 -0.03 -0.10 0.08 -0.04 2.03 1.95 1jvdA1 PRO 262 HG3 -0.19 0.10 0.05 -0.04 2.03 1.95 1jvdA1 PRO 262 HD2 -0.08 0.04 0.16 -0.04 3.68 3.75 1jvdA1 PRO 262 HD3 -0.20 0.35 0.12 -0.04 3.65 3.87 1jvdA1 ARG 263 H 0.07 0.12 -0.30 -0.55 8.46 7.80 1jvdA1 ARG 263 HA 0.13 0.09 0.20 -0.75 4.34 4.00 1jvdA1 ARG 263 HB2 0.16 -0.03 0.04 -0.04 1.90 2.02 1jvdA1 ARG 263 HB3 0.23 0.01 -0.11 -0.04 1.80 1.89 1jvdA1 ARG 263 HG2 0.21 0.05 0.02 -0.04 1.67 1.91 1jvdA1 ARG 263 HG3 0.12 -0.01 -0.03 -0.04 1.67 1.70 1jvdA1 ARG 263 HD2 0.16 0.01 -0.01 -0.04 3.22 3.34 1jvdA1 ARG 263 HD3 0.19 -0.02 -0.01 -0.04 3.22 3.35 1jvdA1 PHE 264 H 0.05 0.11 -0.17 -0.55 8.34 7.77 1jvdA1 PHE 264 HA -1.13 0.02 0.24 -0.75 4.62 3.00 1jvdA1 PHE 264 HB2 -0.19 -0.03 0.00 -0.04 3.15 2.90 1jvdA1 PHE 264 HB3 -0.23 0.11 -0.01 -0.04 3.06 2.89 1jvdA1 PHE 264 HD2 -0.48 0.00 -0.13 -0.04 7.28 6.62 1jvdA1 PHE 264 HE2 0.00 0.02 -0.41 -0.04 7.38 6.95 1jvdA1 PHE 264 HZ 0.04 0.00 -0.47 -0.04 7.32 6.85 1jvdA1 ILE 265 H -0.11 0.57 -0.35 -0.55 8.25 7.81 1jvdA1 ILE 265 HA -0.53 0.00 0.30 -0.75 4.18 3.20 1jvdA1 ILE 265 HB -0.05 0.08 -0.04 -0.04 1.89 1.84 1jvdA1 ILE 265 HG12 0.09 -0.05 -0.16 -0.04 1.49 1.32 1jvdA1 ILE 265 HG13 -0.10 -0.05 -0.19 -0.04 1.21 0.83 1jvdA1 ILE 265 HG23 0.07 0.01 -0.24 -0.04 0.93 0.73 1jvdA1 ILE 265 HD13 0.05 0.04 -0.27 -0.04 0.88 0.65 1jvdA1 GLY 266 H -0.10 0.52 -0.26 -0.55 8.43 8.04 1jvdA1 GLY 266 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.77 1jvdA1 GLY 266 HA3 0.05 0.38 0.44 -0.51 4.01 4.37 1jvdA1 PHE 267 H -0.32 0.60 -0.22 -0.55 8.34 7.84 1jvdA1 PHE 267 HA -1.56 -0.01 0.32 -0.75 4.62 2.62 1jvdA1 PHE 267 HB2 -1.38 -0.06 -0.01 -0.04 3.15 1.66 1jvdA1 PHE 267 HB3 -0.94 0.25 0.06 -0.04 3.06 2.40 1jvdA1 PHE 267 HD2 -1.54 0.01 -0.15 -0.04 7.28 5.55 1jvdA1 PHE 267 HE2 -0.24 -0.02 -0.23 -0.04 7.38 6.84 1jvdA1 PHE 267 HZ -0.15 0.12 -0.14 -0.04 7.32 7.11 1jvdA1 CYS 268 H -0.66 0.42 -0.32 -0.55 8.50 7.39 1jvdA1 CYS 268 HA -0.86 0.01 0.30 -0.75 4.58 3.28 1jvdA1 CYS 268 HB2 -1.61 0.11 0.03 -0.04 2.97 1.46 1jvdA1 CYS 268 HB3 -1.82 -0.01 -0.17 -0.04 2.97 0.93 1jvdA1 ILE 269 H -0.43 0.60 -0.15 -0.55 8.25 7.71 1jvdA1 ILE 269 HA -0.04 0.05 0.36 -0.75 4.18 3.80 1jvdA1 ILE 269 HB -0.08 0.06 0.12 -0.04 1.89 1.95 1jvdA1 ILE 269 HG12 -0.11 0.21 0.04 -0.04 1.49 1.58 1jvdA1 ILE 269 HG13 0.05 -0.05 -0.14 -0.04 1.21 1.03 1jvdA1 ILE 269 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1jvdA1 ILE 269 HD13 0.36 -0.01 -0.07 -0.04 0.88 1.12 1jvdA1 GLN 270 H -0.20 0.69 -0.12 -0.55 8.47 8.29 1jvdA1 GLN 270 HA -0.04 0.03 0.42 -0.75 4.36 4.02 1jvdA1 GLN 270 HB2 -0.09 0.07 0.06 -0.04 2.15 2.15 1jvdA1 GLN 270 HB3 0.14 -0.07 -0.03 -0.04 2.02 2.02 1jvdA1 GLN 270 HG2 0.06 -0.06 0.02 -0.04 2.40 2.38 1jvdA1 GLN 270 HG3 0.25 0.05 -0.09 -0.04 2.39 2.57 1jvdA1 GLN 270 HE21 0.09 -0.05 -0.07 -0.04 6.97 6.90 1jvdA1 GLN 270 HE22 0.13 0.01 -0.04 -0.04 7.69 7.74 1jvdA1 LYS 271 H -0.45 0.44 -0.27 -0.55 8.42 7.58 1jvdA1 LYS 271 HA -0.18 0.08 0.64 -0.75 4.32 4.10 1jvdA1 LYS 271 HB2 -0.65 -0.02 0.00 -0.04 1.87 1.16 1jvdA1 LYS 271 HB3 -0.36 -0.02 0.09 -0.04 1.79 1.45 1jvdA1 LYS 271 HG2 -0.87 0.14 -0.01 -0.04 1.46 0.68 1jvdA1 LYS 271 HG3 -1.40 -0.10 -0.08 -0.04 1.46 -0.16 1jvdA1 LYS 271 HD2 -0.17 0.04 -0.03 -0.04 1.69 1.50 1jvdA1 LYS 271 HD3 -0.13 0.05 -0.05 -0.04 1.68 1.51 1jvdA1 LYS 271 HE2 0.22 -0.02 -0.11 -0.04 2.99 3.04 1jvdA1 LYS 271 HE3 0.13 -0.08 -0.09 -0.04 2.99 2.91 1jvdA1 GLY 272 H -0.16 0.32 -0.67 -0.55 8.43 7.37 1jvdA1 GLY 272 HA2 -0.02 0.07 0.28 -0.51 4.01 3.84 1jvdA1 GLY 272 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.72 1jvdA1 ALA 273 H -0.23 0.43 -0.17 -0.55 8.40 7.89 1jvdA1 ALA 273 HA -0.07 0.12 0.57 -0.75 4.34 4.21 1jvdA1 ALA 273 HB3 -0.27 -0.00 -0.02 -0.04 1.41 1.08 1jvdA1 ASP 274 H -0.04 0.40 0.39 -0.55 8.40 8.60 1jvdA1 ASP 274 HA 0.10 0.18 0.87 -0.75 4.63 5.03 1jvdA1 ASP 274 HB2 -0.14 -0.12 0.22 -0.04 2.71 2.62 1jvdA1 ASP 274 HB3 -0.02 0.12 0.11 -0.04 2.70 2.87 1jvdA1 CYS 275 H 0.01 0.37 0.25 -0.55 8.50 8.58 1jvdA1 CYS 275 HA 0.35 0.41 0.96 -0.75 4.58 5.54 1jvdA1 CYS 275 HB2 -0.19 -0.04 -0.21 -0.04 2.97 2.48 1jvdA1 CYS 275 HB3 0.09 -0.01 0.06 -0.04 2.97 3.07 1jvdA1 GLY 276 H 0.15 0.53 0.43 -0.55 8.43 8.99 1jvdA1 GLY 276 HA2 -0.51 0.30 0.95 -0.51 4.01 4.24 1jvdA1 GLY 276 HA3 -0.15 0.01 0.33 -0.51 4.01 3.69 1jvdA1 ALA 277 H -0.20 0.54 0.38 -0.55 8.40 8.58 1jvdA1 ALA 277 HA 0.40 0.24 1.07 -0.75 4.34 5.29 1jvdA1 ALA 277 HB3 0.13 -0.01 0.01 -0.04 1.41 1.49 1jvdA1 LYS 278 H 0.04 0.59 0.37 -0.55 8.42 8.87 1jvdA1 LYS 278 HA -0.24 0.22 0.86 -0.75 4.32 4.41 1jvdA1 LYS 278 HB2 -1.23 -0.02 0.05 -0.04 1.87 0.63 1jvdA1 LYS 278 HB3 -0.31 -0.06 0.14 -0.04 1.79 1.52 1jvdA1 LYS 278 HG2 -0.20 -0.01 -0.22 -0.04 1.46 0.99 1jvdA1 LYS 278 HG3 -0.25 0.08 0.08 -0.04 1.46 1.33 1jvdA1 LYS 278 HD2 -0.21 0.00 -0.05 -0.04 1.69 1.40 1jvdA1 LYS 278 HD3 -0.12 0.00 -0.07 -0.04 1.68 1.45 1jvdA1 LYS 278 HE2 -0.16 -0.02 -0.06 -0.04 2.99 2.70 1jvdA1 LYS 278 HE3 -0.92 0.00 -0.06 -0.04 2.99 1.98 1jvdA1 VAL 279 H -0.16 0.71 0.48 -0.55 8.24 8.72 1jvdA1 VAL 279 HA -0.12 0.27 0.91 -0.75 4.13 4.43 1jvdA1 VAL 279 HB -0.05 -0.01 -0.35 -0.04 2.12 1.67 1jvdA1 VAL 279 HG13 -0.07 -0.02 -0.26 -0.04 0.97 0.58 1jvdA1 VAL 279 HG23 0.01 0.02 -0.54 -0.04 0.95 0.40 1jvdA1 VAL 280 H -0.14 0.58 0.31 -0.55 8.24 8.44 1jvdA1 VAL 280 HA -0.09 0.26 0.92 -0.75 4.13 4.46 1jvdA1 VAL 280 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 1jvdA1 VAL 280 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.67 1jvdA1 VAL 280 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.65 1jvdA1 GLU 281 H -0.03 0.09 0.20 -0.55 8.60 8.32 1jvdA1 GLU 281 HA -0.02 0.43 0.80 -0.75 4.29 4.75 1jvdA1 GLU 281 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 1jvdA1 GLU 281 HB3 -0.02 -0.10 0.18 -0.04 1.99 2.01 1jvdA1 GLU 281 HG2 -0.00 -0.09 -0.34 -0.04 2.34 1.87 1jvdA1 GLU 281 HG3 -0.00 0.24 -0.09 -0.04 2.34 2.44 1jvdA1 LYS 282 H 0.01 0.53 0.37 -0.55 8.42 8.78 1jvdA1 LYS 282 HA 0.02 0.01 0.66 -0.75 4.32 4.25 1jvdA1 LYS 282 HB2 0.02 -0.04 -0.00 -0.04 1.87 1.81 1jvdA1 LYS 282 HB3 0.04 0.03 0.16 -0.04 1.79 1.97 1jvdA1 LYS 282 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.21 1jvdA1 LYS 282 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 1jvdA1 LYS 282 HD2 0.05 -0.06 -0.07 -0.04 1.69 1.57 1jvdA1 LYS 282 HD3 0.06 0.14 -0.01 -0.04 1.68 1.83 1jvdA1 LYS 282 HE2 0.04 0.06 -0.02 -0.04 2.99 3.03 1jvdA1 LYS 282 HE3 0.04 0.08 0.06 -0.04 2.99 3.13 1jvdA1 THR 283 H 0.02 0.00 0.21 -0.55 8.28 7.97 1jvdA1 THR 283 HA 0.01 0.22 0.96 -0.75 4.39 4.83 1jvdA1 THR 283 HB 0.01 0.03 0.07 -0.04 4.32 4.38 1jvdA1 THR 283 HG23 0.00 0.01 -0.18 -0.04 1.22 1.02 1jvdA1 ASN 284 H 0.01 -0.02 0.16 -0.55 8.53 8.13 1jvdA1 ASN 284 HA 0.01 0.26 0.84 -0.75 4.76 5.11 1jvdA1 ASN 284 HB2 0.00 0.03 0.07 -0.04 2.88 2.95 1jvdA1 ASN 284 HB3 0.01 -0.06 0.18 -0.04 2.79 2.87 1jvdA1 ASN 284 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 1jvdA1 ASN 284 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1jvdA1 PRO 285 HA 0.04 0.20 0.30 -0.51 4.44 4.47 1jvdA1 PRO 285 HB2 0.02 -0.07 -0.04 -0.04 2.28 2.15 1jvdA1 PRO 285 HB3 0.04 0.13 -0.24 -0.04 2.02 1.91 1jvdA1 PRO 285 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1jvdA1 PRO 285 HG3 0.03 0.15 0.06 -0.04 2.03 2.23 1jvdA1 PRO 285 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 1jvdA1 PRO 285 HD3 0.01 0.27 0.30 -0.04 3.65 4.19 1jvdA1 THR 286 H 0.01 0.02 -0.36 -0.55 8.28 7.40 1jvdA1 THR 286 HA 0.03 0.33 0.96 -0.75 4.39 4.96 1jvdA1 THR 286 HB 0.02 0.01 0.11 -0.04 4.32 4.41 1jvdA1 THR 286 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1jvdA1 GLU 287 H 0.01 0.50 -0.22 -0.55 8.60 8.35 1jvdA1 GLU 287 HA -0.04 0.06 0.51 -0.75 4.29 4.06 1jvdA1 GLU 287 HB2 -0.00 -0.08 0.13 -0.04 2.09 2.10 1jvdA1 GLU 287 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 1jvdA1 GLU 287 HG2 -0.02 -0.00 -0.44 -0.04 2.34 1.84 1jvdA1 GLU 287 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 1jvdA1 PRO 288 HA -0.63 0.06 0.35 -0.51 4.44 3.70 1jvdA1 PRO 288 HB2 -0.89 -0.05 0.18 -0.04 2.28 1.48 1jvdA1 PRO 288 HB3 -0.45 0.07 0.11 -0.04 2.02 1.71 1jvdA1 PRO 288 HG2 -0.20 -0.02 0.08 -0.04 2.03 1.84 1jvdA1 PRO 288 HG3 -0.17 0.05 0.10 -0.04 2.03 1.96 1jvdA1 PRO 288 HD2 -0.09 0.00 0.18 -0.04 3.68 3.73 1jvdA1 PRO 288 HD3 -0.11 0.26 0.28 -0.04 3.65 4.03 1jvdA1 VAL 289 H -0.05 0.74 0.33 -0.55 8.24 8.71 1jvdA1 VAL 289 HA 0.04 0.07 0.85 -0.75 4.13 4.34 1jvdA1 VAL 289 HB 0.01 -0.06 -0.32 -0.04 2.12 1.71 1jvdA1 VAL 289 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 1jvdA1 VAL 289 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 1jvdA1 GLY 290 H 0.14 0.11 0.16 -0.55 8.43 8.30 1jvdA1 GLY 290 HA2 0.08 0.07 0.66 -0.51 4.01 4.30 1jvdA1 GLY 290 HA3 -0.04 -0.08 0.27 -0.51 4.01 3.65 1jvdA1 VAL 291 H -0.06 0.58 0.17 -0.55 8.24 8.38 1jvdA1 VAL 291 HA 0.03 0.31 1.03 -0.75 4.13 4.74 1jvdA1 VAL 291 HB 0.01 0.05 -0.06 -0.04 2.12 2.09 1jvdA1 VAL 291 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 1jvdA1 VAL 291 HG23 0.11 0.02 -0.26 -0.04 0.95 0.77 1jvdA1 VAL 292 H 0.06 0.53 0.25 -0.55 8.24 8.52 1jvdA1 VAL 292 HA 0.07 0.15 0.74 -0.75 4.13 4.34 1jvdA1 VAL 292 HB 0.14 -0.03 0.07 -0.04 2.12 2.26 1jvdA1 VAL 292 HG13 0.30 0.01 -0.12 -0.04 0.97 1.11 1jvdA1 VAL 292 HG23 0.19 -0.02 -0.09 -0.04 0.95 0.99 1jvdA1 CYS 293 H 0.11 0.73 0.40 -0.55 8.50 9.19 1jvdA1 CYS 293 HA 0.20 -0.02 0.46 -0.75 4.58 4.47 1jvdA1 CYS 293 HB2 0.20 0.12 0.13 -0.04 2.97 3.37 1jvdA1 CYS 293 HB3 0.21 0.06 -0.30 -0.04 2.97 2.89 1jvdA1 ARG 294 H 0.08 0.56 0.23 -0.55 8.46 8.77 1jvdA1 ARG 294 HA -0.12 0.28 0.71 -0.75 4.34 4.46 1jvdA1 ARG 294 HB2 -0.46 -0.02 -0.54 -0.04 1.90 0.84 1jvdA1 ARG 294 HB3 -0.47 -0.03 -0.37 -0.04 1.80 0.90 1jvdA1 ARG 294 HG2 -0.02 0.14 -0.20 -0.04 1.67 1.54 1jvdA1 ARG 294 HG3 -0.10 -0.07 -0.27 -0.04 1.67 1.19 1jvdA1 ARG 294 HD2 -0.27 -0.05 -0.21 -0.04 3.22 2.65 1jvdA1 ARG 294 HD3 -0.39 0.00 -0.17 -0.04 3.22 2.61 1jvdA1 VAL 295 H -0.12 0.82 0.17 -0.55 8.24 8.57 1jvdA1 VAL 295 HA -0.04 0.30 0.93 -0.75 4.13 4.57 1jvdA1 VAL 295 HB -0.06 0.02 0.03 -0.04 2.12 2.07 1jvdA1 VAL 295 HG13 -0.04 0.05 -0.15 -0.04 0.97 0.79 1jvdA1 VAL 295 HG23 -0.05 -0.02 -0.31 -0.04 0.95 0.52 1jvdA1 ASP 296 H -0.04 0.31 0.12 -0.55 8.40 8.24 1jvdA1 ASP 296 HA -0.04 0.04 0.34 -0.75 4.63 4.22 1jvdA1 ASP 296 HB2 -0.05 0.17 -0.04 -0.04 2.71 2.75 1jvdA1 ASP 296 HB3 -0.03 -0.00 0.24 -0.04 2.70 2.86 1jvdA1 GLY 297 H -0.09 0.08 -0.34 -0.55 8.43 7.52 1jvdA1 GLY 297 HA2 -0.16 -0.02 0.17 -0.51 4.01 3.49 1jvdA1 GLY 297 HA3 -0.09 0.08 0.29 -0.51 4.01 3.78 1jvdA1 VAL 298 H -0.15 0.52 -0.77 -0.55 8.24 7.29 1jvdA1 VAL 298 HA -0.19 0.13 0.78 -0.75 4.13 4.09 1jvdA1 VAL 298 HB -0.11 0.15 0.14 -0.04 2.12 2.26 1jvdA1 VAL 298 HG13 -0.14 0.00 -0.08 -0.04 0.97 0.72 1jvdA1 VAL 298 HG23 -0.08 0.05 -0.03 -0.04 0.95 0.85 1jvdA1 TYR 299 H -0.14 0.21 0.12 -0.55 8.29 7.93 1jvdA1 TYR 299 HA -0.14 0.19 0.73 -0.75 4.56 4.59 1jvdA1 TYR 299 HB2 -0.49 0.07 -0.01 -0.04 3.06 2.59 1jvdA1 TYR 299 HB3 -0.95 -0.05 -0.07 -0.04 2.98 1.87 1jvdA1 TYR 299 HD2 -0.04 0.07 -0.05 -0.04 7.15 7.09 1jvdA1 TYR 299 HE2 0.10 -0.03 -0.04 -0.04 6.85 6.83 1jvdA1 GLN 300 H 0.02 0.72 0.36 -0.55 8.47 9.03 1jvdA1 GLN 300 HA 0.07 0.02 0.44 -0.75 4.36 4.13 1jvdA1 GLN 300 HB2 -0.02 -0.06 0.06 -0.04 2.15 2.09 1jvdA1 GLN 300 HB3 -0.04 0.18 -0.24 -0.04 2.02 1.88 1jvdA1 GLN 300 HG2 -0.04 0.02 -0.26 -0.04 2.40 2.07 1jvdA1 GLN 300 HG3 -0.04 -0.05 -0.52 -0.04 2.39 1.75 1jvdA1 GLN 300 HE21 -0.07 0.01 -0.08 -0.04 6.97 6.79 1jvdA1 GLN 300 HE22 -0.09 0.31 -0.20 -0.04 7.69 7.67 1jvdA1 VAL 301 H -0.17 0.21 0.10 -0.55 8.24 7.84 1jvdA1 VAL 301 HA -0.15 0.30 0.75 -0.75 4.13 4.27 1jvdA1 VAL 301 HB -1.74 -0.07 -0.01 -0.04 2.12 0.26 1jvdA1 VAL 301 HG13 -0.69 -0.03 -0.42 -0.04 0.97 -0.21 1jvdA1 VAL 301 HG23 -0.16 -0.00 -0.21 -0.04 0.95 0.54 1jvdA1 VAL 302 H -0.13 0.75 0.14 -0.55 8.24 8.46 1jvdA1 VAL 302 HA -0.04 0.16 0.79 -0.75 4.13 4.29 1jvdA1 VAL 302 HB -0.13 0.03 0.12 -0.04 2.12 2.09 1jvdA1 VAL 302 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 1jvdA1 VAL 302 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.67 1jvdA1 GLU 303 H 0.04 0.22 -0.06 -0.55 8.60 8.26 1jvdA1 GLU 303 HA -0.08 -0.06 0.38 -0.75 4.29 3.78 1jvdA1 GLU 303 HB2 0.14 0.03 0.03 -0.04 2.09 2.24 1jvdA1 GLU 303 HB3 0.04 0.08 -0.01 -0.04 1.99 2.06 1jvdA1 GLU 303 HG2 -0.27 0.09 -0.07 -0.04 2.34 2.05 1jvdA1 GLU 303 HG3 -0.66 -0.18 -0.13 -0.04 2.34 1.33 1jvdA1 TYR 304 H 0.08 0.08 -0.02 -0.55 8.29 7.88 1jvdA1 TYR 304 HA -0.01 0.16 0.31 -0.75 4.56 4.28 1jvdA1 TYR 304 HB2 0.01 0.12 -0.01 -0.04 3.06 3.14 1jvdA1 TYR 304 HB3 0.00 0.22 -0.13 -0.04 2.98 3.03 1jvdA1 TYR 304 HD2 0.01 -0.02 -0.37 -0.04 7.15 6.73 1jvdA1 TYR 304 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 1jvdA1 SER 305 H -0.61 -0.02 -0.45 -0.55 8.46 6.83 1jvdA1 SER 305 HA 0.04 0.18 0.54 -0.75 4.49 4.50 1jvdA1 SER 305 HB2 -0.03 0.06 0.13 -0.04 3.95 4.07 1jvdA1 SER 305 HB3 -0.14 -0.00 0.02 -0.04 3.93 3.77 1jvdA1 GLU 306 H -0.03 0.47 -0.53 -0.55 8.60 7.97 1jvdA1 GLU 306 HA 0.01 0.21 0.86 -0.75 4.29 4.62 1jvdA1 GLU 306 HB2 0.03 0.01 -0.04 -0.04 2.09 2.06 1jvdA1 GLU 306 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 1jvdA1 GLU 306 HG2 0.08 0.15 -0.17 -0.04 2.34 2.36 1jvdA1 GLU 306 HG3 0.05 -0.20 -0.48 -0.04 2.34 1.67 1jvdA1 ILE 307 H 0.01 0.22 -0.06 -0.55 8.25 7.87 1jvdA1 ILE 307 HA -0.05 0.08 0.66 -0.75 4.18 4.12 1jvdA1 ILE 307 HB -0.01 0.10 -0.09 -0.04 1.89 1.85 1jvdA1 ILE 307 HG12 0.03 -0.11 0.07 -0.04 1.49 1.45 1jvdA1 ILE 307 HG13 0.04 0.06 0.06 -0.04 1.21 1.33 1jvdA1 ILE 307 HG23 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1jvdA1 ILE 307 HD13 0.06 0.00 0.04 -0.04 0.88 0.93 1jvdA1 SER 308 H -0.03 0.07 0.16 -0.55 8.46 8.11 1jvdA1 SER 308 HA -0.00 0.22 0.59 -0.75 4.49 4.55 1jvdA1 SER 308 HB2 -0.00 0.06 0.13 -0.04 3.95 4.10 1jvdA1 SER 308 HB3 -0.01 0.12 0.11 -0.04 3.93 4.11 1jvdA1 LEU 309 H 0.01 0.20 0.15 -0.55 8.37 8.18 1jvdA1 LEU 309 HA 0.02 0.19 0.41 -0.75 4.35 4.21 1jvdA1 LEU 309 HB2 0.02 0.07 0.09 -0.04 1.64 1.78 1jvdA1 LEU 309 HB3 0.01 -0.03 0.06 -0.04 1.64 1.65 1jvdA1 LEU 309 HG 0.02 -0.00 -0.22 -0.04 1.64 1.39 1jvdA1 LEU 309 HD13 0.02 0.01 -0.03 -0.04 0.93 0.90 1jvdA1 LEU 309 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1jvdA1 ALA 310 H 0.01 0.06 -0.10 -0.55 8.40 7.83 1jvdA1 ALA 310 HA 0.03 0.13 0.35 -0.75 4.34 4.09 1jvdA1 ALA 310 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 1jvdA1 THR 311 H 0.02 0.02 -0.37 -0.55 8.28 7.41 1jvdA1 THR 311 HA 0.12 0.10 0.49 -0.75 4.39 4.34 1jvdA1 THR 311 HB -0.04 0.05 0.10 -0.04 4.32 4.40 1jvdA1 THR 311 HG23 -0.12 0.02 -0.08 -0.04 1.22 1.00 1jvdA1 ALA 312 H 0.03 0.50 -0.06 -0.55 8.40 8.32 1jvdA1 ALA 312 HA 0.08 0.02 0.37 -0.75 4.34 4.06 1jvdA1 ALA 312 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 1jvdA1 GLN 313 H 0.06 0.23 -0.72 -0.55 8.47 7.50 1jvdA1 GLN 313 HA 0.05 0.13 0.74 -0.75 4.36 4.52 1jvdA1 GLN 313 HB2 0.03 0.09 0.06 -0.04 2.15 2.30 1jvdA1 GLN 313 HB3 0.03 -0.08 0.04 -0.04 2.02 1.96 1jvdA1 GLN 313 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1jvdA1 GLN 313 HG3 0.03 -0.00 -0.10 -0.04 2.39 2.28 1jvdA1 GLN 313 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1jvdA1 GLN 313 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1jvdA1 LYS 314 H 0.11 0.32 -0.13 -0.55 8.42 8.17 1jvdA1 LYS 314 HA 0.04 0.00 0.43 -0.75 4.32 4.04 1jvdA1 LYS 314 HB2 0.14 0.06 0.17 -0.04 1.87 2.20 1jvdA1 LYS 314 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1jvdA1 LYS 314 HG2 0.05 -0.02 0.08 -0.04 1.46 1.53 1jvdA1 LYS 314 HG3 0.10 0.10 0.11 -0.04 1.46 1.73 1jvdA1 LYS 314 HD2 0.18 -0.02 0.02 -0.04 1.69 1.83 1jvdA1 LYS 314 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1jvdA1 LYS 314 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 1jvdA1 LYS 314 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1jvdA1 ARG 315 H 0.00 0.16 0.24 -0.55 8.46 8.31 1jvdA1 ARG 315 HA -0.02 0.14 0.84 -0.75 4.34 4.55 1jvdA1 ARG 315 HB2 -0.00 -0.09 0.03 -0.04 1.90 1.80 1jvdA1 ARG 315 HB3 -0.01 0.05 -0.12 -0.04 1.80 1.69 1jvdA1 ARG 315 HG2 0.00 -0.02 -0.30 -0.04 1.67 1.31 1jvdA1 ARG 315 HG3 0.01 0.15 -0.28 -0.04 1.67 1.51 1jvdA1 ARG 315 HD2 0.00 -0.10 -0.03 -0.04 3.22 3.06 1jvdA1 ARG 315 HD3 0.00 0.25 -0.02 -0.04 3.22 3.41 1jvdA1 SER 316 H -0.03 0.70 0.09 -0.55 8.46 8.67 1jvdA1 SER 316 HA -0.04 0.18 0.80 -0.75 4.49 4.67 1jvdA1 SER 316 HB2 -0.04 -0.14 0.13 -0.04 3.95 3.85 1jvdA1 SER 316 HB3 -0.08 0.08 0.00 -0.04 3.93 3.89 1jvdA1 SER 317 H -0.02 0.16 0.14 -0.55 8.46 8.18 1jvdA1 SER 317 HA -0.01 0.11 0.34 -0.75 4.49 4.18 1jvdA1 SER 317 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.94 1jvdA1 SER 317 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 1jvdA1 ASP 318 H -0.02 0.04 -0.21 -0.55 8.40 7.67 1jvdA1 ASP 318 HA -0.01 0.11 0.37 -0.75 4.63 4.35 1jvdA1 ASP 318 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 1jvdA1 ASP 318 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 1jvdA1 GLY 319 H -0.01 0.52 -0.66 -0.55 8.43 7.73 1jvdA1 GLY 319 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 1jvdA1 GLY 319 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 1jvdA1 ARG 320 H -0.02 -0.05 -0.37 -0.55 8.46 7.48 1jvdA1 ARG 320 HA -0.01 0.26 0.83 -0.75 4.34 4.68 1jvdA1 ARG 320 HB2 -0.01 0.05 0.11 -0.04 1.90 2.00 1jvdA1 ARG 320 HB3 -0.01 0.02 0.00 -0.04 1.80 1.77 1jvdA1 ARG 320 HG2 -0.02 -0.16 -0.07 -0.04 1.67 1.38 1jvdA1 ARG 320 HG3 -0.02 0.06 -0.08 -0.04 1.67 1.59 1jvdA1 ARG 320 HD2 -0.01 0.08 -0.09 -0.04 3.22 3.16 1jvdA1 ARG 320 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.07 1jvdA1 LEU 321 H -0.00 0.14 0.13 -0.55 8.37 8.10 1jvdA1 LEU 321 HA 0.00 0.31 0.58 -0.75 4.35 4.48 1jvdA1 LEU 321 HB2 0.02 -0.05 -0.08 -0.04 1.64 1.49 1jvdA1 LEU 321 HB3 0.05 0.06 -0.13 -0.04 1.64 1.58 1jvdA1 LEU 321 HG 0.02 -0.08 0.05 -0.04 1.64 1.58 1jvdA1 LEU 321 HD13 0.04 0.03 -0.36 -0.04 0.93 0.60 1jvdA1 LEU 321 HD23 0.03 0.05 -0.04 -0.04 0.89 0.89 1jvdA1 LEU 322 H -0.05 0.66 -0.06 -0.55 8.37 8.37 1jvdA1 LEU 322 HA -0.20 -0.02 0.24 -0.75 4.35 3.62 1jvdA1 LEU 322 HB2 -0.15 0.02 -0.22 -0.04 1.64 1.25 1jvdA1 LEU 322 HB3 -0.67 0.03 -0.14 -0.04 1.64 0.82 1jvdA1 LEU 322 HG -0.18 0.01 -0.13 -0.04 1.64 1.30 1jvdA1 LEU 322 HD13 -0.47 0.00 -0.07 -0.04 0.93 0.34 1jvdA1 LEU 322 HD23 -0.32 -0.02 0.02 -0.04 0.89 0.53 1jvdA1 PHE 323 H 0.05 0.27 -0.29 -0.55 8.34 7.82 1jvdA1 PHE 323 HA 0.02 0.07 0.72 -0.75 4.62 4.68 1jvdA1 PHE 323 HB2 0.01 0.11 0.09 -0.04 3.15 3.31 1jvdA1 PHE 323 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.99 1jvdA1 PHE 323 HD2 0.01 0.12 -0.11 -0.04 7.28 7.26 1jvdA1 PHE 323 HE2 0.01 -0.03 -0.29 -0.04 7.38 7.03 1jvdA1 PHE 323 HZ 0.00 0.23 -0.42 -0.04 7.32 7.10 1jvdA1 ASN 324 H 0.04 0.22 -0.08 -0.55 8.53 8.16 1jvdA1 ASN 324 HA 0.06 0.26 0.92 -0.75 4.76 5.25 1jvdA1 ASN 324 HB2 0.01 -0.00 0.23 -0.04 2.88 3.07 1jvdA1 ASN 324 HB3 0.01 0.16 -0.12 -0.04 2.79 2.80 1jvdA1 ASN 324 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.86 1jvdA1 ASN 324 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1jvdA1 ALA 325 H 0.09 0.17 -0.04 -0.55 8.40 8.07 1jvdA1 ALA 325 HA 0.01 0.11 0.62 -0.75 4.34 4.33 1jvdA1 ALA 325 HB3 0.07 0.05 0.10 -0.04 1.41 1.58 1jvdA1 GLY 326 H -0.02 0.77 0.26 -0.55 8.43 8.89 1jvdA1 GLY 326 HA2 -0.01 0.22 0.47 -0.51 4.01 4.19 1jvdA1 GLY 326 HA3 -0.05 0.03 0.27 -0.51 4.01 3.74 1jvdA1 ASN 327 H -0.01 0.74 0.28 -0.55 8.53 8.99 1jvdA1 ASN 327 HA 0.03 0.12 0.52 -0.75 4.76 4.68 1jvdA1 ASN 327 HB2 0.03 0.05 -0.02 -0.04 2.88 2.90 1jvdA1 ASN 327 HB3 0.02 -0.07 0.17 -0.04 2.79 2.86 1jvdA1 ASN 327 HD21 0.40 -0.03 -0.03 -0.04 7.03 7.33 1jvdA1 ASN 327 HD22 0.15 -0.02 -0.01 -0.04 7.74 7.81 1jvdA1 ILE 328 H -0.10 0.43 0.27 -0.55 8.25 8.29 1jvdA1 ILE 328 HA -0.48 0.24 0.94 -0.75 4.18 4.13 1jvdA1 ILE 328 HB -0.59 -0.01 0.10 -0.04 1.89 1.35 1jvdA1 ILE 328 HG12 -0.21 0.13 -0.21 -0.04 1.49 1.17 1jvdA1 ILE 328 HG13 -0.12 -0.06 -0.20 -0.04 1.21 0.79 1jvdA1 ILE 328 HG23 -1.16 0.04 -0.18 -0.04 0.93 -0.42 1jvdA1 ILE 328 HD13 -0.10 0.01 -0.19 -0.04 0.88 0.56 1jvdA1 ALA 329 H 0.07 0.03 -0.20 -0.55 8.40 7.75 1jvdA1 ALA 329 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 1jvdA1 ALA 329 HB3 0.06 0.04 -0.06 -0.04 1.41 1.40 1jvdA1 ASN 330 H -0.07 0.10 -0.06 -0.55 8.53 7.95 1jvdA1 ASN 330 HA 0.05 0.34 0.99 -0.75 4.76 5.39 1jvdA1 ASN 330 HB2 -0.06 -0.07 0.02 -0.04 2.88 2.74 1jvdA1 ASN 330 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 1jvdA1 ASN 330 HD21 0.15 -0.04 0.01 -0.04 7.03 7.11 1jvdA1 ASN 330 HD22 0.06 0.15 -0.50 -0.04 7.74 7.42 1jvdA1 HIS 331 H 0.09 0.69 0.31 -0.55 8.41 8.96 1jvdA1 HIS 331 HA 0.29 0.30 1.32 -0.75 4.63 5.79 1jvdA1 HIS 331 HB2 -0.47 -0.06 -0.02 -0.04 3.26 2.67 1jvdA1 HIS 331 HB3 -0.21 0.14 0.13 -0.04 3.20 3.21 1jvdA1 HIS 331 HD2 0.45 0.02 -0.18 -0.04 6.97 7.21 1jvdA1 HIS 331 HE1 0.39 -0.07 -0.04 -0.04 7.75 7.99 1jvdA1 PHE 332 H 0.15 0.57 0.37 -0.55 8.34 8.88 1jvdA1 PHE 332 HA -0.09 0.34 0.97 -0.75 4.62 5.10 1jvdA1 PHE 332 HB2 -0.74 -0.01 -0.12 -0.04 3.15 2.24 1jvdA1 PHE 332 HB3 -0.38 -0.11 0.08 -0.04 3.06 2.62 1jvdA1 PHE 332 HD2 -0.22 -0.11 -0.34 -0.04 7.28 6.57 1jvdA1 PHE 332 HE2 -0.06 0.10 -0.33 -0.04 7.38 7.04 1jvdA1 PHE 332 HZ 0.08 0.08 -0.20 -0.04 7.32 7.24 1jvdA1 PHE 333 H -0.37 0.66 0.34 -0.55 8.34 8.41 1jvdA1 PHE 333 HA 0.02 0.33 1.05 -0.75 4.62 5.27 1jvdA1 PHE 333 HB2 0.00 -0.05 0.03 -0.04 3.15 3.09 1jvdA1 PHE 333 HB3 0.15 0.03 0.05 -0.04 3.06 3.26 1jvdA1 PHE 333 HD2 0.33 0.07 0.02 -0.04 7.28 7.65 1jvdA1 PHE 333 HE2 0.53 -0.04 -0.09 -0.04 7.38 7.74 1jvdA1 PHE 333 HZ 0.46 -0.05 -0.13 -0.04 7.32 7.56 1jvdA1 THR 334 H -0.03 0.45 0.31 -0.55 8.28 8.46 1jvdA1 THR 334 HA -0.72 0.31 0.95 -0.75 4.39 4.17 1jvdA1 THR 334 HB -1.58 0.10 0.25 -0.04 4.32 3.05 1jvdA1 THR 334 HG23 -0.21 0.02 0.08 -0.04 1.22 1.06 1jvdA1 VAL 335 H -0.62 0.66 0.26 -0.55 8.24 7.99 1jvdA1 VAL 335 HA -0.16 -0.03 0.39 -0.75 4.13 3.58 1jvdA1 VAL 335 HB -0.18 0.15 0.14 -0.04 2.12 2.18 1jvdA1 VAL 335 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1jvdA1 VAL 335 HG23 -0.11 0.03 -0.33 -0.04 0.95 0.50 1jvdA1 PRO 336 HA -0.04 0.08 0.40 -0.51 4.44 4.38 1jvdA1 PRO 336 HB2 -0.02 0.01 0.01 -0.04 2.28 2.25 1jvdA1 PRO 336 HB3 0.04 0.06 0.06 -0.04 2.02 2.15 1jvdA1 PRO 336 HG2 -0.02 0.10 0.07 -0.04 2.03 2.14 1jvdA1 PRO 336 HG3 0.05 0.09 0.06 -0.04 2.03 2.19 1jvdA1 PRO 336 HD2 -0.84 0.05 0.10 -0.04 3.68 2.94 1jvdA1 PRO 336 HD3 -0.44 0.21 0.21 -0.04 3.65 3.58 1jvdA1 PHE 337 H 0.00 0.18 -0.35 -0.55 8.34 7.62 1jvdA1 PHE 337 HA 0.00 0.08 0.50 -0.75 4.62 4.44 1jvdA1 PHE 337 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.21 1jvdA1 PHE 337 HB3 -0.08 0.14 0.20 -0.04 3.06 3.29 1jvdA1 PHE 337 HD2 0.10 0.03 0.06 -0.04 7.28 7.43 1jvdA1 PHE 337 HE2 0.09 0.04 -0.21 -0.04 7.38 7.26 1jvdA1 PHE 337 HZ 0.08 0.22 -0.13 -0.04 7.32 7.45 1jvdA1 LEU 338 H -0.07 0.63 -0.06 -0.55 8.37 8.32 1jvdA1 LEU 338 HA -0.40 -0.03 0.31 -0.75 4.35 3.48 1jvdA1 LEU 338 HB2 -0.11 0.16 0.06 -0.04 1.64 1.70 1jvdA1 LEU 338 HB3 -0.11 -0.10 -0.04 -0.04 1.64 1.35 1jvdA1 LEU 338 HG -0.01 0.20 -0.11 -0.04 1.64 1.67 1jvdA1 LEU 338 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1jvdA1 LEU 338 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.58 1jvdA1 ARG 339 H -0.10 0.53 -0.45 -0.55 8.46 7.89 1jvdA1 ARG 339 HA -0.09 -0.05 0.42 -0.75 4.34 3.86 1jvdA1 ARG 339 HB2 -0.06 0.03 0.05 -0.04 1.90 1.88 1jvdA1 ARG 339 HB3 -0.05 0.32 0.22 -0.04 1.80 2.25 1jvdA1 ARG 339 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.56 1jvdA1 ARG 339 HG3 -0.06 -0.03 -0.21 -0.04 1.67 1.33 1jvdA1 ARG 339 HD2 -0.06 -0.08 -0.01 -0.04 3.22 3.03 1jvdA1 ARG 339 HD3 -0.04 0.02 -0.06 -0.04 3.22 3.10 1jvdA1 ASP 340 H -0.07 0.51 -0.10 -0.55 8.40 8.19 1jvdA1 ASP 340 HA -0.18 0.04 0.44 -0.75 4.63 4.17 1jvdA1 ASP 340 HB2 0.13 0.12 0.22 -0.04 2.71 3.14 1jvdA1 ASP 340 HB3 -0.07 -0.05 -0.03 -0.04 2.70 2.50 1jvdA1 VAL 341 H -0.26 0.59 -0.14 -0.55 8.24 7.87 1jvdA1 VAL 341 HA -0.09 -0.06 0.48 -0.75 4.13 3.71 1jvdA1 VAL 341 HB -0.42 0.13 0.16 -0.04 2.12 1.95 1jvdA1 VAL 341 HG13 -0.76 -0.02 -0.11 -0.04 0.97 0.04 1jvdA1 VAL 341 HG23 -0.81 0.06 -0.01 -0.04 0.95 0.15 1jvdA1 VAL 342 H -0.16 0.60 -0.09 -0.55 8.24 8.04 1jvdA1 VAL 342 HA -0.06 -0.01 0.33 -0.75 4.13 3.65 1jvdA1 VAL 342 HB -0.09 0.09 0.12 -0.04 2.12 2.20 1jvdA1 VAL 342 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.81 1jvdA1 VAL 342 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 1jvdA1 ASN 343 H -0.15 0.45 -0.26 -0.55 8.53 8.02 1jvdA1 ASN 343 HA -0.10 0.11 0.62 -0.75 4.76 4.64 1jvdA1 ASN 343 HB2 -0.14 0.12 0.14 -0.04 2.88 2.96 1jvdA1 ASN 343 HB3 -0.12 -0.04 0.03 -0.04 2.79 2.62 1jvdA1 ASN 343 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.87 1jvdA1 ASN 343 HD22 -0.07 -0.01 -0.01 -0.04 7.74 7.61 1jvdA1 VAL 344 H -0.28 0.30 -0.20 -0.55 8.24 7.51 1jvdA1 VAL 344 HA -0.21 0.18 0.99 -0.75 4.13 4.33 1jvdA1 VAL 344 HB -0.78 0.08 0.13 -0.04 2.12 1.52 1jvdA1 VAL 344 HG13 -0.46 -0.01 -0.15 -0.04 0.97 0.31 1jvdA1 VAL 344 HG23 -0.24 -0.03 -0.24 -0.04 0.95 0.40 1jvdA1 TYR 345 H -0.49 0.29 0.26 -0.55 8.29 7.80 1jvdA1 TYR 345 HA -0.42 0.14 0.55 -0.75 4.56 4.07 1jvdA1 TYR 345 HB2 -0.46 -0.07 0.11 -0.04 3.06 2.60 1jvdA1 TYR 345 HB3 -1.08 -0.00 0.01 -0.04 2.98 1.87 1jvdA1 TYR 345 HD2 -0.56 -0.03 -0.15 -0.04 7.15 6.37 1jvdA1 TYR 345 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1jvdA1 GLU 346 H -0.12 0.59 0.01 -0.55 8.60 8.54 1jvdA1 GLU 346 HA -0.05 -0.08 0.24 -0.75 4.29 3.64 1jvdA1 GLU 346 HB2 -0.04 0.16 0.02 -0.04 2.09 2.19 1jvdA1 GLU 346 HB3 -0.01 0.10 -0.00 -0.04 1.99 2.03 1jvdA1 GLU 346 HG2 0.10 -0.08 -0.04 -0.04 2.34 2.28 1jvdA1 GLU 346 HG3 0.09 -0.09 -0.23 -0.04 2.34 2.07 1jvdA1 PRO 347 HA 0.09 0.01 0.39 -0.51 4.44 4.42 1jvdA1 PRO 347 HB2 0.01 0.08 -0.08 -0.04 2.28 2.25 1jvdA1 PRO 347 HB3 0.04 -0.03 0.06 -0.04 2.02 2.06 1jvdA1 PRO 347 HG2 -0.03 0.09 -0.03 -0.04 2.03 2.01 1jvdA1 PRO 347 HG3 0.01 -0.03 -0.00 -0.04 2.03 1.96 1jvdA1 PRO 347 HD2 -0.07 0.34 -0.43 -0.04 3.68 3.48 1jvdA1 PRO 347 HD3 -0.04 0.05 -0.09 -0.04 3.65 3.53 1jvdA1 GLN 348 H 0.00 0.49 -0.45 -0.55 8.47 7.97 1jvdA1 GLN 348 HA 0.09 0.09 0.63 -0.75 4.36 4.41 1jvdA1 GLN 348 HB2 0.03 0.15 0.08 -0.04 2.15 2.37 1jvdA1 GLN 348 HB3 0.19 -0.08 0.10 -0.04 2.02 2.20 1jvdA1 GLN 348 HG2 0.06 -0.04 -0.01 -0.04 2.40 2.37 1jvdA1 GLN 348 HG3 -0.01 0.04 -0.01 -0.04 2.39 2.37 1jvdA1 GLN 348 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.85 1jvdA1 GLN 348 HE22 -0.05 0.14 -0.04 -0.04 7.69 7.69 1jvdA1 LEU 349 H 0.03 0.57 -0.16 -0.55 8.37 8.27 1jvdA1 LEU 349 HA 0.06 0.01 0.56 -0.75 4.35 4.22 1jvdA1 LEU 349 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 1jvdA1 LEU 349 HB3 -0.03 -0.12 0.04 -0.04 1.64 1.49 1jvdA1 LEU 349 HG 0.05 0.14 -0.03 -0.04 1.64 1.75 1jvdA1 LEU 349 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 1jvdA1 LEU 349 HD23 0.15 -0.04 -0.17 -0.04 0.89 0.79 1jvdA1 GLN 350 H -0.07 0.05 0.18 -0.55 8.47 8.09 1jvdA1 GLN 350 HA -0.19 0.23 0.84 -0.75 4.36 4.49 1jvdA1 GLN 350 HB2 -0.18 -0.09 0.06 -0.04 2.15 1.91 1jvdA1 GLN 350 HB3 -0.20 0.09 0.01 -0.04 2.02 1.88 1jvdA1 GLN 350 HG2 -0.04 0.11 -0.19 -0.04 2.40 2.24 1jvdA1 GLN 350 HG3 -0.08 -0.02 -0.01 -0.04 2.39 2.24 1jvdA1 GLN 350 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1jvdA1 GLN 350 HE22 -0.01 0.17 -0.32 -0.04 7.69 7.49 1jvdA1 HIS 351 H -0.17 0.18 0.10 -0.55 8.41 7.98 1jvdA1 HIS 351 HA -0.21 0.13 0.54 -0.75 4.63 4.34 1jvdA1 HIS 351 HB2 -0.24 0.04 0.05 -0.04 3.26 3.07 1jvdA1 HIS 351 HB3 -0.20 -0.03 -0.10 -0.04 3.20 2.83 1jvdA1 HIS 351 HD2 -0.21 -0.11 -0.50 -0.04 6.97 6.11 1jvdA1 HIS 351 HE1 -2.50 0.01 -0.06 -0.04 7.75 5.15 1jvdA1 HIS 352 H -0.11 0.82 0.40 -0.55 8.41 8.98 1jvdA1 HIS 352 HA -0.15 0.13 0.81 -0.75 4.63 4.66 1jvdA1 HIS 352 HB2 -0.89 0.01 0.15 -0.04 3.26 2.50 1jvdA1 HIS 352 HB3 -0.32 0.01 0.00 -0.04 3.20 2.85 1jvdA1 HIS 352 HD2 -0.58 0.10 0.07 -0.04 6.97 6.51 1jvdA1 HIS 352 HE1 0.13 0.00 -0.00 -0.04 7.75 7.84 1jvdA1 VAL 353 H 0.02 0.18 0.14 -0.55 8.24 8.04 1jvdA1 VAL 353 HA 0.02 0.36 1.15 -0.75 4.13 4.90 1jvdA1 VAL 353 HB 0.20 -0.00 0.04 -0.04 2.12 2.32 1jvdA1 VAL 353 HG13 0.12 -0.01 -0.26 -0.04 0.97 0.78 1jvdA1 VAL 353 HG23 -0.10 0.03 -0.16 -0.04 0.95 0.68 1jvdA1 ALA 354 H 0.07 0.51 0.33 -0.55 8.40 8.76 1jvdA1 ALA 354 HA 0.09 0.17 0.93 -0.75 4.34 4.78 1jvdA1 ALA 354 HB3 0.07 -0.00 -0.02 -0.04 1.41 1.42 1jvdA1 GLN 355 H 0.11 0.18 0.14 -0.55 8.47 8.36 1jvdA1 GLN 355 HA 0.22 0.35 0.86 -0.75 4.36 5.03 1jvdA1 GLN 355 HB2 0.13 -0.04 0.15 -0.04 2.15 2.35 1jvdA1 GLN 355 HB3 0.31 0.02 0.02 -0.04 2.02 2.33 1jvdA1 GLN 355 HG2 0.45 0.05 -0.08 -0.04 2.40 2.77 1jvdA1 GLN 355 HG3 0.24 -0.08 -0.11 -0.04 2.39 2.40 1jvdA1 GLN 355 HE21 -0.30 -0.00 -0.02 -0.04 6.97 6.61 1jvdA1 GLN 355 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 1jvdA1 LYS 356 H 0.06 0.56 0.25 -0.55 8.42 8.74 1jvdA1 LYS 356 HA 0.06 0.20 0.85 -0.75 4.32 4.68 1jvdA1 LYS 356 HB2 0.05 0.02 -0.41 -0.04 1.87 1.49 1jvdA1 LYS 356 HB3 0.02 -0.03 -0.21 -0.04 1.79 1.53 1jvdA1 LYS 356 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.29 1jvdA1 LYS 356 HG3 0.04 0.09 -0.14 -0.04 1.46 1.40 1jvdA1 LYS 356 HD2 0.05 -0.00 0.04 -0.04 1.69 1.73 1jvdA1 LYS 356 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 1jvdA1 LYS 356 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.93 1jvdA1 LYS 356 HE3 0.03 0.05 0.01 -0.04 2.99 3.05 1jvdA1 LYS 357 H 0.05 0.26 0.06 -0.55 8.42 8.23 1jvdA1 LYS 357 HA 0.05 -0.04 0.75 -0.75 4.32 4.32 1jvdA1 LYS 357 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1jvdA1 LYS 357 HB3 0.05 0.17 -0.07 -0.04 1.79 1.90 1jvdA1 LYS 357 HG2 0.07 -0.03 -0.57 -0.04 1.46 0.89 1jvdA1 LYS 357 HG3 0.06 -0.05 -0.18 -0.04 1.46 1.25 1jvdA1 LYS 357 HD2 0.04 0.03 -0.09 -0.04 1.69 1.63 1jvdA1 LYS 357 HD3 0.05 -0.04 -0.47 -0.04 1.68 1.18 1jvdA1 LYS 357 HE2 0.05 -0.05 -0.14 -0.04 2.99 2.80 1jvdA1 LYS 357 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 1jvdA1 ILE 358 H 0.03 0.12 0.02 -0.55 8.25 7.88 1jvdA1 ILE 358 HA 0.05 0.25 0.96 -0.75 4.18 4.69 1jvdA1 ILE 358 HB -0.02 -0.06 -0.04 -0.04 1.89 1.74 1jvdA1 ILE 358 HG12 0.01 0.03 -0.22 -0.04 1.49 1.27 1jvdA1 ILE 358 HG13 0.02 -0.00 -0.70 -0.04 1.21 0.48 1jvdA1 ILE 358 HG23 0.04 0.05 -0.19 -0.04 0.93 0.79 1jvdA1 ILE 358 HD13 -0.04 0.02 -0.30 -0.04 0.88 0.52 1jvdA1 PRO 359 HA 0.07 0.26 0.63 -0.51 4.44 4.89 1jvdA1 PRO 359 HB2 0.04 -0.05 0.09 -0.04 2.28 2.32 1jvdA1 PRO 359 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1jvdA1 PRO 359 HG2 0.02 -0.00 0.08 -0.04 2.03 2.10 1jvdA1 PRO 359 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1jvdA1 PRO 359 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 1jvdA1 PRO 359 HD3 0.05 0.26 0.05 -0.04 3.65 3.97 1jvdA1 TYR 360 H -0.10 0.56 0.43 -0.55 8.29 8.64 1jvdA1 TYR 360 HA 0.01 0.25 0.75 -0.75 4.56 4.82 1jvdA1 TYR 360 HB2 0.03 -0.01 0.12 -0.04 3.06 3.16 1jvdA1 TYR 360 HB3 0.01 0.14 -0.34 -0.04 2.98 2.74 1jvdA1 TYR 360 HD2 0.02 0.29 -0.24 -0.04 7.15 7.19 1jvdA1 TYR 360 HE2 0.02 -0.09 -0.10 -0.04 6.85 6.64 1jvdA1 VAL 361 H 0.15 0.42 0.10 -0.55 8.24 8.35 1jvdA1 VAL 361 HA -0.10 0.17 0.75 -0.75 4.13 4.19 1jvdA1 VAL 361 HB 0.11 0.03 -0.07 -0.04 2.12 2.15 1jvdA1 VAL 361 HG13 -0.21 -0.04 -0.24 -0.04 0.97 0.44 1jvdA1 VAL 361 HG23 -0.05 0.01 -0.46 -0.04 0.95 0.40 1jvdA1 ASP 362 H -0.07 0.57 0.18 -0.55 8.40 8.54 1jvdA1 ASP 362 HA 0.37 0.19 0.49 -0.75 4.63 4.93 1jvdA1 ASP 362 HB2 0.16 -0.07 0.19 -0.04 2.71 2.96 1jvdA1 ASP 362 HB3 -0.03 0.12 0.07 -0.04 2.70 2.81 1jvdA1 THR 363 H 0.14 0.14 0.16 -0.55 8.28 8.17 1jvdA1 THR 363 HA 0.12 0.22 0.64 -0.75 4.39 4.61 1jvdA1 THR 363 HB 0.05 0.04 0.10 -0.04 4.32 4.48 1jvdA1 THR 363 HG23 0.05 0.00 0.03 -0.04 1.22 1.27 1jvdA1 GLN 364 H 0.10 0.01 -0.06 -0.55 8.47 7.97 1jvdA1 GLN 364 HA 0.08 0.20 0.51 -0.75 4.36 4.40 1jvdA1 GLN 364 HB2 0.05 -0.07 0.08 -0.04 2.15 2.17 1jvdA1 GLN 364 HB3 0.05 0.05 0.14 -0.04 2.02 2.21 1jvdA1 GLN 364 HG2 0.04 0.06 0.00 -0.04 2.40 2.45 1jvdA1 GLN 364 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 1jvdA1 GLN 364 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 1jvdA1 GLN 364 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 1jvdA1 GLY 365 H 0.29 0.25 -0.95 -0.55 8.43 7.48 1jvdA1 GLY 365 HA2 0.13 0.07 0.13 -0.51 4.01 3.83 1jvdA1 GLY 365 HA3 0.16 0.09 0.26 -0.51 4.01 4.01 1jvdA1 GLN 366 H 0.03 -0.09 -0.48 -0.55 8.47 7.39 1jvdA1 GLN 366 HA -0.04 0.18 0.69 -0.75 4.36 4.44 1jvdA1 GLN 366 HB2 -0.04 -0.12 -0.03 -0.04 2.15 1.92 1jvdA1 GLN 366 HB3 -0.05 0.10 -0.06 -0.04 2.02 1.97 1jvdA1 GLN 366 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.24 1jvdA1 GLN 366 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.31 1jvdA1 GLN 366 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1jvdA1 GLN 366 HE22 0.02 0.23 -0.06 -0.04 7.69 7.85 1jvdA1 LEU 367 H -0.07 0.15 0.15 -0.55 8.37 8.05 1jvdA1 LEU 367 HA -0.14 0.18 0.72 -0.75 4.35 4.36 1jvdA1 LEU 367 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.57 1jvdA1 LEU 367 HB3 -0.07 -0.05 0.19 -0.04 1.64 1.67 1jvdA1 LEU 367 HG -0.07 -0.03 -0.27 -0.04 1.64 1.22 1jvdA1 LEU 367 HD13 -0.07 0.05 -0.10 -0.04 0.93 0.77 1jvdA1 LEU 367 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 1jvdA1 ILE 368 H -0.39 1.01 0.43 -0.55 8.25 8.74 1jvdA1 ILE 368 HA -0.15 0.18 1.06 -0.75 4.18 4.51 1jvdA1 ILE 368 HB -1.11 0.05 0.05 -0.04 1.89 0.83 1jvdA1 ILE 368 HG12 -0.18 -0.04 -0.08 -0.04 1.49 1.15 1jvdA1 ILE 368 HG13 -0.17 0.03 -0.27 -0.04 1.21 0.76 1jvdA1 ILE 368 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 1jvdA1 ILE 368 HD13 -0.40 -0.01 -0.10 -0.04 0.88 0.33 1jvdA1 LYS 369 H -0.05 0.23 0.07 -0.55 8.42 8.11 1jvdA1 LYS 369 HA 0.02 0.13 0.66 -0.75 4.32 4.38 1jvdA1 LYS 369 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1jvdA1 LYS 369 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 1jvdA1 LYS 369 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 1jvdA1 LYS 369 HG3 -0.03 -0.04 -0.20 -0.04 1.46 1.15 1jvdA1 LYS 369 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1jvdA1 LYS 369 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1jvdA1 LYS 369 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1jvdA1 LYS 369 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1jvdA1 PRO 370 HA 0.08 0.02 0.50 -0.51 4.44 4.54 1jvdA1 PRO 370 HB2 0.11 0.23 0.06 -0.04 2.28 2.64 1jvdA1 PRO 370 HB3 0.24 0.01 0.03 -0.04 2.02 2.25 1jvdA1 PRO 370 HG2 0.09 -0.06 -0.08 -0.04 2.03 1.94 1jvdA1 PRO 370 HG3 0.17 0.08 -0.04 -0.04 2.03 2.19 1jvdA1 PRO 370 HD2 0.08 0.08 -0.12 -0.04 3.68 3.68 1jvdA1 PRO 370 HD3 0.16 0.30 -0.16 -0.04 3.65 3.90 1jvdA1 ASP 371 H 0.06 0.06 0.18 -0.55 8.40 8.16 1jvdA1 ASP 371 HA 0.04 0.25 0.88 -0.75 4.63 5.05 1jvdA1 ASP 371 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 1jvdA1 ASP 371 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 1jvdA1 LYS 372 H 0.07 0.03 0.07 -0.55 8.42 8.04 1jvdA1 LYS 372 HA 0.06 0.20 0.71 -0.75 4.32 4.54 1jvdA1 LYS 372 HB2 0.08 -0.12 0.08 -0.04 1.87 1.86 1jvdA1 LYS 372 HB3 0.09 0.14 -0.06 -0.04 1.79 1.92 1jvdA1 LYS 372 HG2 0.05 0.06 0.03 -0.04 1.46 1.56 1jvdA1 LYS 372 HG3 0.05 -0.05 -0.10 -0.04 1.46 1.32 1jvdA1 LYS 372 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.64 1jvdA1 LYS 372 HD3 0.06 0.05 -0.02 -0.04 1.68 1.74 1jvdA1 LYS 372 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1jvdA1 LYS 372 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 1jvdA1 PRO 373 HA 0.10 -0.05 0.19 -0.51 4.44 4.17 1jvdA1 PRO 373 HB2 0.24 0.01 0.01 -0.04 2.28 2.50 1jvdA1 PRO 373 HB3 0.17 0.03 -0.24 -0.04 2.02 1.94 1jvdA1 PRO 373 HG2 0.08 0.05 -0.01 -0.04 2.03 2.11 1jvdA1 PRO 373 HG3 0.08 0.04 -0.11 -0.04 2.03 1.99 1jvdA1 PRO 373 HD2 0.08 0.09 0.15 -0.04 3.68 3.96 1jvdA1 PRO 373 HD3 0.07 0.19 0.11 -0.04 3.65 3.98 1jvdA1 ASN 374 H 0.03 0.32 0.45 -0.55 8.53 8.78 1jvdA1 ASN 374 HA -0.07 0.07 0.58 -0.75 4.76 4.59 1jvdA1 ASN 374 HB2 0.02 0.01 0.25 -0.04 2.88 3.12 1jvdA1 ASN 374 HB3 -0.06 -0.07 0.21 -0.04 2.79 2.83 1jvdA1 ASN 374 HD21 -0.59 -0.03 0.02 -0.04 7.03 6.39 1jvdA1 ASN 374 HD22 -0.17 0.01 0.15 -0.04 7.74 7.69 1jvdA1 GLY 375 H -0.21 0.38 0.20 -0.55 8.43 8.25 1jvdA1 GLY 375 HA2 -1.43 0.01 0.47 -0.51 4.01 2.55 1jvdA1 GLY 375 HA3 -0.41 0.07 0.32 -0.51 4.01 3.48 1jvdA1 ILE 376 H -0.09 0.58 0.32 -0.55 8.25 8.51 1jvdA1 ILE 376 HA 0.07 0.37 1.36 -0.75 4.18 5.22 1jvdA1 ILE 376 HB 0.07 -0.01 -0.10 -0.04 1.89 1.82 1jvdA1 ILE 376 HG12 0.15 0.07 -0.02 -0.04 1.49 1.65 1jvdA1 ILE 376 HG13 0.08 -0.08 -0.00 -0.04 1.21 1.17 1jvdA1 ILE 376 HG23 0.31 -0.02 -0.31 -0.04 0.93 0.86 1jvdA1 ILE 376 HD13 0.02 0.00 -0.16 -0.04 0.88 0.70 1jvdA1 LYS 377 H 0.05 0.60 0.37 -0.55 8.42 8.88 1jvdA1 LYS 377 HA -0.00 0.17 0.86 -0.75 4.32 4.59 1jvdA1 LYS 377 HB2 0.02 -0.00 -0.05 -0.04 1.87 1.80 1jvdA1 LYS 377 HB3 0.04 -0.01 0.08 -0.04 1.79 1.85 1jvdA1 LYS 377 HG2 0.02 -0.04 -0.49 -0.04 1.46 0.91 1jvdA1 LYS 377 HG3 0.01 0.09 -0.14 -0.04 1.46 1.37 1jvdA1 LYS 377 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 1jvdA1 LYS 377 HD3 0.04 -0.05 -0.12 -0.04 1.68 1.51 1jvdA1 LYS 377 HE2 0.03 -0.05 -0.13 -0.04 2.99 2.80 1jvdA1 LYS 377 HE3 0.02 0.10 -0.09 -0.04 2.99 2.97 1jvdA1 MET 378 H -0.06 0.24 0.07 -0.55 8.47 8.18 1jvdA1 MET 378 HA -0.07 0.28 0.92 -0.75 4.52 4.89 1jvdA1 MET 378 HB2 -0.32 0.00 0.04 -0.04 2.15 1.83 1jvdA1 MET 378 HB3 -0.66 -0.01 -0.10 -0.04 2.03 1.22 1jvdA1 MET 378 HG2 -0.18 0.03 -0.20 -0.04 2.63 2.24 1jvdA1 MET 378 HG3 -0.10 -0.06 -0.34 -0.04 2.56 2.02 1jvdA1 MET 378 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 1jvdA1 GLU 379 H -0.02 0.52 0.27 -0.55 8.60 8.82 1jvdA1 GLU 379 HA 0.04 0.28 0.79 -0.75 4.29 4.65 1jvdA1 GLU 379 HB2 -0.12 -0.02 -0.06 -0.04 2.09 1.84 1jvdA1 GLU 379 HB3 0.04 -0.11 -0.09 -0.04 1.99 1.79 1jvdA1 GLU 379 HG2 0.04 0.10 -0.29 -0.04 2.34 2.15 1jvdA1 GLU 379 HG3 0.03 0.05 -0.43 -0.04 2.34 1.95 1jvdA1 LYS 380 H -0.01 0.64 0.29 -0.55 8.42 8.79 1jvdA1 LYS 380 HA -0.18 0.33 0.79 -0.75 4.32 4.50 1jvdA1 LYS 380 HB2 -0.06 -0.01 -0.18 -0.04 1.87 1.58 1jvdA1 LYS 380 HB3 -0.04 0.01 -0.10 -0.04 1.79 1.61 1jvdA1 LYS 380 HG2 -0.32 0.16 -0.29 -0.04 1.46 0.97 1jvdA1 LYS 380 HG3 -0.57 -0.06 -0.33 -0.04 1.46 0.46 1jvdA1 LYS 380 HD2 -0.18 -0.07 -0.15 -0.04 1.69 1.24 1jvdA1 LYS 380 HD3 -0.10 -0.00 -0.14 -0.04 1.68 1.40 1jvdA1 LYS 380 HE2 -0.30 0.20 -0.26 -0.04 2.99 2.60 1jvdA1 LYS 380 HE3 -1.13 -0.06 -0.27 -0.04 2.99 1.49 1jvdA1 PHE 381 H -0.07 0.35 0.17 -0.55 8.34 8.24 1jvdA1 PHE 381 HA -0.35 0.04 0.84 -0.75 4.62 4.40 1jvdA1 PHE 381 HB2 -0.54 0.11 0.11 -0.04 3.15 2.79 1jvdA1 PHE 381 HB3 -1.60 -0.12 -0.01 -0.04 3.06 1.29 1jvdA1 PHE 381 HD2 -0.45 0.01 -0.12 -0.04 7.28 6.68 1jvdA1 PHE 381 HE2 -0.28 0.02 -0.09 -0.04 7.38 7.00 1jvdA1 PHE 381 HZ -0.15 0.07 -0.10 -0.04 7.32 7.10 1jvdA1 VAL 382 H -0.20 0.14 -0.02 -0.55 8.24 7.60 1jvdA1 VAL 382 HA 0.12 0.12 0.28 -0.75 4.13 3.90 1jvdA1 VAL 382 HB 0.02 0.02 -0.12 -0.04 2.12 2.00 1jvdA1 VAL 382 HG13 0.17 0.01 -0.07 -0.04 0.97 1.04 1jvdA1 VAL 382 HG23 0.30 0.02 -0.06 -0.04 0.95 1.17 1jvdA1 PHE 383 H -0.73 0.04 -0.25 -0.55 8.34 6.85 1jvdA1 PHE 383 HA -0.62 0.18 0.47 -0.75 4.62 3.90 1jvdA1 PHE 383 HB2 -1.17 0.05 0.08 -0.04 3.15 2.07 1jvdA1 PHE 383 HB3 -0.44 0.01 0.00 -0.04 3.06 2.58 1jvdA1 PHE 383 HD2 -0.06 0.05 -0.29 -0.04 7.28 6.94 1jvdA1 PHE 383 HE2 -0.08 0.08 -0.06 -0.04 7.38 7.28 1jvdA1 PHE 383 HZ -0.43 0.01 -0.07 -0.04 7.32 6.78 1jvdA1 ASP 384 H -0.05 0.41 -0.48 -0.55 8.40 7.73 1jvdA1 ASP 384 HA 0.08 0.12 0.61 -0.75 4.63 4.69 1jvdA1 ASP 384 HB2 0.05 0.14 0.15 -0.04 2.71 3.01 1jvdA1 ASP 384 HB3 0.05 0.07 0.15 -0.04 2.70 2.93 1jvdA1 ILE 385 H -0.02 0.19 -0.36 -0.55 8.25 7.51 1jvdA1 ILE 385 HA 0.10 0.26 0.77 -0.75 4.18 4.56 1jvdA1 ILE 385 HB -0.14 -0.00 0.05 -0.04 1.89 1.76 1jvdA1 ILE 385 HG12 -0.02 0.11 0.02 -0.04 1.49 1.56 1jvdA1 ILE 385 HG13 0.31 0.01 -0.38 -0.04 1.21 1.11 1jvdA1 ILE 385 HG23 -0.61 0.01 -0.05 -0.04 0.93 0.23 1jvdA1 ILE 385 HD13 -1.13 -0.01 -0.07 -0.04 0.88 -0.37 1jvdA1 PHE 386 H 0.04 0.35 -0.28 -0.55 8.34 7.89 1jvdA1 PHE 386 HA 0.16 -0.01 0.31 -0.75 4.62 4.32 1jvdA1 PHE 386 HB2 -0.11 0.09 0.00 -0.04 3.15 3.10 1jvdA1 PHE 386 HB3 -0.48 0.01 -0.18 -0.04 3.06 2.36 1jvdA1 PHE 386 HD2 0.13 -0.03 -0.15 -0.04 7.28 7.20 1jvdA1 PHE 386 HE2 0.19 -0.02 -0.09 -0.04 7.38 7.41 1jvdA1 PHE 386 HZ -0.73 -0.07 -0.07 -0.04 7.32 6.41 1jvdA1 GLN 387 H -0.15 0.10 -0.45 -0.55 8.47 7.43 1jvdA1 GLN 387 HA -0.14 0.06 0.35 -0.75 4.36 3.87 1jvdA1 GLN 387 HB2 -0.35 -0.02 0.07 -0.04 2.15 1.81 1jvdA1 GLN 387 HB3 -0.26 0.01 0.06 -0.04 2.02 1.80 1jvdA1 GLN 387 HG2 -0.94 0.02 -0.03 -0.04 2.40 1.41 1jvdA1 GLN 387 HG3 -1.96 0.01 -0.29 -0.04 2.39 0.10 1jvdA1 GLN 387 HE21 -0.11 -0.07 0.05 -0.04 6.97 6.80 1jvdA1 GLN 387 HE22 -0.26 0.45 0.17 -0.04 7.69 8.01 1jvdA1 PHE 388 H -0.09 0.45 -0.55 -0.55 8.34 7.60 1jvdA1 PHE 388 HA -0.16 0.21 0.82 -0.75 4.62 4.74 1jvdA1 PHE 388 HB2 -0.23 0.02 0.02 -0.04 3.15 2.92 1jvdA1 PHE 388 HB3 -1.09 -0.06 0.05 -0.04 3.06 1.92 1jvdA1 PHE 388 HD2 -0.30 -0.02 -0.01 -0.04 7.28 6.90 1jvdA1 PHE 388 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.19 1jvdA1 PHE 388 HZ -0.03 0.07 -0.09 -0.04 7.32 7.24 1jvdA1 ALA 389 H 0.10 0.30 -0.13 -0.55 8.40 8.12 1jvdA1 ALA 389 HA -0.60 -0.05 0.38 -0.75 4.34 3.32 1jvdA1 ALA 389 HB3 -0.15 -0.01 -0.03 -0.04 1.41 1.18 1jvdA1 LYS 390 H -0.19 0.03 0.19 -0.55 8.42 7.89 1jvdA1 LYS 390 HA 0.03 0.19 0.59 -0.75 4.32 4.37 1jvdA1 LYS 390 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.90 1jvdA1 LYS 390 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 1jvdA1 LYS 390 HG2 0.07 0.04 0.04 -0.04 1.46 1.58 1jvdA1 LYS 390 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 1jvdA1 LYS 390 HD2 0.09 -0.05 0.03 -0.04 1.69 1.71 1jvdA1 LYS 390 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 1jvdA1 LYS 390 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 1jvdA1 LYS 390 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1jvdA1 LYS 391 H -0.08 -0.04 -0.10 -0.55 8.42 7.64 1jvdA1 LYS 391 HA 0.00 0.17 0.72 -0.75 4.32 4.46 1jvdA1 LYS 391 HB2 -0.01 -0.01 -0.26 -0.04 1.87 1.55 1jvdA1 LYS 391 HB3 -0.05 -0.16 0.18 -0.04 1.79 1.71 1jvdA1 LYS 391 HG2 -0.02 0.01 0.01 -0.04 1.46 1.41 1jvdA1 LYS 391 HG3 -0.06 0.19 -0.15 -0.04 1.46 1.40 1jvdA1 LYS 391 HD2 -0.11 -0.07 -0.32 -0.04 1.69 1.15 1jvdA1 LYS 391 HD3 -0.03 -0.05 0.08 -0.04 1.68 1.64 1jvdA1 LYS 391 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1jvdA1 LYS 391 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 1jvdA1 PHE 392 H 0.01 0.25 0.10 -0.55 8.34 8.14 1jvdA1 PHE 392 HA -0.22 0.36 0.99 -0.75 4.62 5.00 1jvdA1 PHE 392 HB2 -0.22 0.02 -0.02 -0.04 3.15 2.89 1jvdA1 PHE 392 HB3 -0.67 0.01 0.10 -0.04 3.06 2.46 1jvdA1 PHE 392 HD2 -0.80 -0.03 -0.16 -0.04 7.28 6.25 1jvdA1 PHE 392 HE2 -0.96 -0.07 -0.19 -0.04 7.38 6.12 1jvdA1 PHE 392 HZ -0.35 -0.09 -0.12 -0.04 7.32 6.71 1jvdA1 VAL 393 H -0.78 0.42 0.46 -0.55 8.24 7.80 1jvdA1 VAL 393 HA -0.38 0.29 1.13 -0.75 4.13 4.41 1jvdA1 VAL 393 HB -0.13 0.07 0.08 -0.04 2.12 2.10 1jvdA1 VAL 393 HG13 -0.36 0.00 -0.20 -0.04 0.97 0.37 1jvdA1 VAL 393 HG23 -0.37 -0.02 -0.09 -0.04 0.95 0.43 1jvdA1 VAL 394 H -0.04 0.91 0.39 -0.55 8.24 8.95 1jvdA1 VAL 394 HA -0.15 0.17 1.08 -0.75 4.13 4.48 1jvdA1 VAL 394 HB -0.02 -0.00 -0.02 -0.04 2.12 2.04 1jvdA1 VAL 394 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 1jvdA1 VAL 394 HG23 -0.07 -0.00 -0.29 -0.04 0.95 0.54 1jvdA1 TYR 395 H 0.03 0.75 0.36 -0.55 8.29 8.88 1jvdA1 TYR 395 HA -0.46 0.23 1.08 -0.75 4.56 4.66 1jvdA1 TYR 395 HB2 -0.14 0.04 -0.13 -0.04 3.06 2.78 1jvdA1 TYR 395 HB3 -0.28 -0.07 0.09 -0.04 2.98 2.69 1jvdA1 TYR 395 HD2 -1.17 0.01 -0.13 -0.04 7.15 5.82 1jvdA1 TYR 395 HE2 -0.37 -0.01 -0.21 -0.04 6.85 6.22 1jvdA1 GLU 396 H -0.45 0.73 0.35 -0.55 8.60 8.68 1jvdA1 GLU 396 HA -0.22 0.26 0.91 -0.75 4.29 4.48 1jvdA1 GLU 396 HB2 -0.15 0.03 -0.01 -0.04 2.09 1.92 1jvdA1 GLU 396 HB3 -0.22 -0.06 0.23 -0.04 1.99 1.89 1jvdA1 GLU 396 HG2 -0.14 -0.07 -0.24 -0.04 2.34 1.86 1jvdA1 GLU 396 HG3 -0.11 0.04 -0.12 -0.04 2.34 2.10 1jvdA1 VAL 397 H -0.19 0.85 0.47 -0.55 8.24 8.81 1jvdA1 VAL 397 HA -0.20 0.06 1.00 -0.75 4.13 4.24 1jvdA1 VAL 397 HB -0.05 -0.01 0.08 -0.04 2.12 2.11 1jvdA1 VAL 397 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1jvdA1 VAL 397 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.73 1jvdA1 LEU 398 H -0.03 0.18 0.14 -0.55 8.37 8.11 1jvdA1 LEU 398 HA -0.02 0.17 1.01 -0.75 4.35 4.75 1jvdA1 LEU 398 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 1jvdA1 LEU 398 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1jvdA1 LEU 398 HG -0.02 -0.08 -0.05 -0.04 1.64 1.45 1jvdA1 LEU 398 HD13 0.01 0.03 -0.02 -0.04 0.93 0.92 1jvdA1 LEU 398 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1jvdA1 ARG 399 H 0.02 0.20 0.23 -0.55 8.46 8.36 1jvdA1 ARG 399 HA 0.12 0.07 0.40 -0.75 4.34 4.17 1jvdA1 ARG 399 HB2 0.05 0.04 0.22 -0.04 1.90 2.18 1jvdA1 ARG 399 HB3 0.04 -0.08 0.21 -0.04 1.80 1.92 1jvdA1 ARG 399 HG2 0.05 0.08 -0.11 -0.04 1.67 1.65 1jvdA1 ARG 399 HG3 0.19 0.03 0.08 -0.04 1.67 1.94 1jvdA1 ARG 399 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 1jvdA1 ARG 399 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 1jvdA1 GLU 400 H 0.02 0.10 -0.02 -0.55 8.60 8.15 1jvdA1 GLU 400 HA -0.00 0.11 0.32 -0.75 4.29 3.96 1jvdA1 GLU 400 HB2 -0.01 0.09 0.08 -0.04 2.09 2.22 1jvdA1 GLU 400 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1jvdA1 GLU 400 HG2 0.04 0.04 -0.21 -0.04 2.34 2.17 1jvdA1 GLU 400 HG3 0.02 0.07 -0.06 -0.04 2.34 2.33 1jvdA1 ASP 401 H 0.05 0.18 -0.62 -0.55 8.40 7.46 1jvdA1 ASP 401 HA 0.08 0.22 0.84 -0.75 4.63 5.02 1jvdA1 ASP 401 HB2 0.07 -0.01 0.07 -0.04 2.71 2.80 1jvdA1 ASP 401 HB3 0.13 0.02 0.04 -0.04 2.70 2.85 1jvdA1 GLU 402 H 0.06 0.29 0.07 -0.55 8.60 8.49 1jvdA1 GLU 402 HA 0.06 0.42 1.05 -0.75 4.29 5.06 1jvdA1 GLU 402 HB2 0.04 -0.05 -0.15 -0.04 2.09 1.89 1jvdA1 GLU 402 HB3 0.05 -0.07 0.04 -0.04 1.99 1.96 1jvdA1 GLU 402 HG2 0.07 0.23 -0.61 -0.04 2.34 1.99 1jvdA1 GLU 402 HG3 0.04 -0.05 -0.14 -0.04 2.34 2.14 1jvdA1 PHE 403 H 0.12 0.72 0.12 -0.55 8.34 8.75 1jvdA1 PHE 403 HA -0.02 0.06 0.86 -0.75 4.62 4.77 1jvdA1 PHE 403 HB2 -0.02 0.03 -0.32 -0.04 3.15 2.80 1jvdA1 PHE 403 HB3 -0.02 -0.06 0.08 -0.04 3.06 3.01 1jvdA1 PHE 403 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1jvdA1 PHE 403 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.26 1jvdA1 PHE 403 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 1jvdA1 SER 404 H -0.19 0.06 -0.11 -0.55 8.46 7.68 1jvdA1 SER 404 HA -0.38 0.18 0.61 -0.75 4.49 4.14 1jvdA1 SER 404 HB2 -0.13 0.12 -0.18 -0.04 3.95 3.72 1jvdA1 SER 404 HB3 -0.15 -0.10 0.07 -0.04 3.93 3.72 1jvdA1 PRO 405 HA -0.20 0.15 0.38 -0.51 4.44 4.26 1jvdA1 PRO 405 HB2 -0.16 0.06 -0.12 -0.04 2.28 2.03 1jvdA1 PRO 405 HB3 -0.26 -0.00 -0.04 -0.04 2.02 1.68 1jvdA1 PRO 405 HG2 -0.31 0.00 0.05 -0.04 2.03 1.73 1jvdA1 PRO 405 HG3 -0.49 0.08 -0.01 -0.04 2.03 1.57 1jvdA1 PRO 405 HD2 -0.60 0.11 0.06 -0.04 3.68 3.21 1jvdA1 PRO 405 HD3 -1.99 0.11 -0.14 -0.04 3.65 1.59 1jvdA1 LEU 406 H -0.14 0.45 0.13 -0.55 8.37 8.26 1jvdA1 LEU 406 HA -0.19 0.12 0.48 -0.75 4.35 4.01 1jvdA1 LEU 406 HB2 -0.20 0.03 0.06 -0.04 1.64 1.50 1jvdA1 LEU 406 HB3 -0.20 -0.02 0.24 -0.04 1.64 1.62 1jvdA1 LEU 406 HG -0.33 -0.06 -0.32 -0.04 1.64 0.89 1jvdA1 LEU 406 HD13 -0.59 -0.01 -0.04 -0.04 0.93 0.25 1jvdA1 LEU 406 HD23 -0.36 0.02 -0.33 -0.04 0.89 0.17 1jvdA1 LYS 407 H -0.13 0.64 0.10 -0.55 8.42 8.47 1jvdA1 LYS 407 HA -0.08 0.07 0.76 -0.75 4.32 4.31 1jvdA1 LYS 407 HB2 -0.08 0.12 0.14 -0.04 1.87 2.00 1jvdA1 LYS 407 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.67 1jvdA1 LYS 407 HG2 -0.10 -0.05 -0.15 -0.04 1.46 1.12 1jvdA1 LYS 407 HG3 -0.07 0.03 -0.01 -0.04 1.46 1.37 1jvdA1 LYS 407 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 1jvdA1 LYS 407 HD3 -0.04 0.00 -0.12 -0.04 1.68 1.48 1jvdA1 LYS 407 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1jvdA1 LYS 407 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 1jvdA1 ASN 408 H -0.10 0.54 0.21 -0.55 8.53 8.64 1jvdA1 ASN 408 HA -0.07 0.12 0.89 -0.75 4.76 4.95 1jvdA1 ASN 408 HB2 -0.04 -0.09 0.03 -0.04 2.88 2.73 1jvdA1 ASN 408 HB3 -0.04 0.05 -0.01 -0.04 2.79 2.74 1jvdA1 ASN 408 HD21 -0.07 0.34 -0.27 -0.04 7.03 7.00 1jvdA1 ASN 408 HD22 -0.07 -0.09 -0.02 -0.04 7.74 7.52 1jvdA1 ALA 409 H -0.06 0.20 0.10 -0.55 8.40 8.09 1jvdA1 ALA 409 HA -0.15 0.04 0.42 -0.75 4.34 3.89 1jvdA1 ALA 409 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 1jvdA1 ASP 410 H -0.03 0.06 -0.22 -0.55 8.40 7.67 1jvdA1 ASP 410 HA 0.00 0.15 0.69 -0.75 4.63 4.71 1jvdA1 ASP 410 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 1jvdA1 ASP 410 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 1jvdA1 SER 411 H -0.01 0.21 0.16 -0.55 8.46 8.28 1jvdA1 SER 411 HA -0.03 0.13 0.42 -0.75 4.49 4.26 1jvdA1 SER 411 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.97 1jvdA1 SER 411 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 1jvdA1 GLN 412 H -0.01 0.01 -0.67 -0.55 8.47 7.26 1jvdA1 GLN 412 HA -0.01 0.26 0.90 -0.75 4.36 4.75 1jvdA1 GLN 412 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.06 1jvdA1 GLN 412 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 1jvdA1 GLN 412 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 1jvdA1 GLN 412 HG3 -0.01 -0.03 -0.13 -0.04 2.39 2.18 1jvdA1 GLN 412 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1jvdA1 GLN 412 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1jvdA1 ASN 413 H -0.02 0.33 -0.34 -0.55 8.53 7.95 1jvdA1 ASN 413 HA -0.02 0.17 0.74 -0.75 4.76 4.90 1jvdA1 ASN 413 HB2 -0.03 0.13 0.02 -0.04 2.88 2.95 1jvdA1 ASN 413 HB3 -0.02 0.00 0.15 -0.04 2.79 2.88 1jvdA1 ASN 413 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1jvdA1 ASN 413 HD22 -0.01 0.04 0.01 -0.04 7.74 7.75 1jvdA1 GLY 414 H -0.02 0.10 -0.45 -0.55 8.43 7.51 1jvdA1 GLY 414 HA2 -0.03 0.02 0.23 -0.51 4.01 3.73 1jvdA1 GLY 414 HA3 -0.03 0.10 0.66 -0.51 4.01 4.23 1jvdA1 LYS 415 H -0.05 0.22 0.13 -0.55 8.42 8.17 1jvdA1 LYS 415 HA -0.05 0.16 0.83 -0.75 4.32 4.50 1jvdA1 LYS 415 HB2 -0.06 0.05 0.05 -0.04 1.87 1.87 1jvdA1 LYS 415 HB3 -0.07 -0.13 0.20 -0.04 1.79 1.75 1jvdA1 LYS 415 HG2 -0.04 0.06 -0.06 -0.04 1.46 1.38 1jvdA1 LYS 415 HG3 -0.04 -0.06 -0.21 -0.04 1.46 1.12 1jvdA1 LYS 415 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1jvdA1 LYS 415 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1jvdA1 LYS 415 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 1jvdA1 LYS 415 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 1jvdA1 ASP 416 H -0.10 0.12 0.15 -0.55 8.40 8.03 1jvdA1 ASP 416 HA -0.15 0.18 0.42 -0.75 4.63 4.33 1jvdA1 ASP 416 HB2 -0.10 0.14 0.08 -0.04 2.71 2.79 1jvdA1 ASP 416 HB3 -0.14 -0.08 0.14 -0.04 2.70 2.58 1jvdA1 ASN 417 H -0.10 -0.09 -0.10 -0.55 8.53 7.69 1jvdA1 ASN 417 HA -0.14 0.48 0.75 -0.75 4.76 5.09 1jvdA1 ASN 417 HB2 -0.07 0.05 -0.12 -0.04 2.88 2.70 1jvdA1 ASN 417 HB3 -0.07 0.23 -0.30 -0.04 2.79 2.61 1jvdA1 ASN 417 HD21 -0.04 0.06 0.03 -0.04 7.03 7.04 1jvdA1 ASN 417 HD22 -0.05 0.17 -0.26 -0.04 7.74 7.56 1jvdA1 PRO 418 HA -0.22 0.06 0.42 -0.51 4.44 4.19 1jvdA1 PRO 418 HB2 -0.01 0.06 0.05 -0.04 2.28 2.35 1jvdA1 PRO 418 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 1jvdA1 PRO 418 HG2 -0.02 0.13 0.15 -0.04 2.03 2.26 1jvdA1 PRO 418 HG3 -0.65 -0.00 0.06 -0.04 2.03 1.40 1jvdA1 PRO 418 HD2 -0.07 0.11 0.17 -0.04 3.68 3.85 1jvdA1 PRO 418 HD3 -0.16 0.25 0.23 -0.04 3.65 3.93 1jvdA1 THR 419 H -0.05 0.12 -0.23 -0.55 8.28 7.58 1jvdA1 THR 419 HA -0.08 0.24 0.72 -0.75 4.39 4.52 1jvdA1 THR 419 HB 0.02 0.10 0.07 -0.04 4.32 4.47 1jvdA1 THR 419 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 1jvdA1 THR 420 H -0.05 0.12 -0.17 -0.55 8.28 7.63 1jvdA1 THR 420 HA 0.03 0.16 0.51 -0.75 4.39 4.34 1jvdA1 THR 420 HB -0.07 0.05 0.07 -0.04 4.32 4.33 1jvdA1 THR 420 HG23 -0.04 0.00 0.07 -0.04 1.22 1.21 1jvdA1 ALA 421 H -0.11 0.36 -0.19 -0.55 8.40 7.91 1jvdA1 ALA 421 HA -0.13 0.05 0.40 -0.75 4.34 3.90 1jvdA1 ALA 421 HB3 -0.15 0.04 0.01 -0.04 1.41 1.27 1jvdA1 ARG 422 H -0.14 0.43 -0.21 -0.55 8.46 7.99 1jvdA1 ARG 422 HA -0.17 -0.01 0.35 -0.75 4.34 3.75 1jvdA1 ARG 422 HB2 -0.16 0.25 0.16 -0.04 1.90 2.10 1jvdA1 ARG 422 HB3 -0.39 0.05 0.09 -0.04 1.80 1.51 1jvdA1 ARG 422 HG2 -0.25 -0.10 -0.12 -0.04 1.67 1.16 1jvdA1 ARG 422 HG3 -0.14 -0.15 -0.36 -0.04 1.67 0.98 1jvdA1 ARG 422 HD2 -0.39 -0.04 -0.12 -0.04 3.22 2.63 1jvdA1 ARG 422 HD3 -0.15 0.26 -0.21 -0.04 3.22 3.08 1jvdA1 HIS 423 H -0.14 0.39 -0.27 -0.55 8.41 7.84 1jvdA1 HIS 423 HA -0.11 0.07 0.44 -0.75 4.63 4.27 1jvdA1 HIS 423 HB2 -0.09 0.06 0.15 -0.04 3.26 3.35 1jvdA1 HIS 423 HB3 -0.09 -0.03 0.05 -0.04 3.20 3.09 1jvdA1 HIS 423 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.79 1jvdA1 HIS 423 HE1 -0.05 -0.05 0.01 -0.04 7.75 7.63 1jvdA1 ALA 424 H -0.08 0.35 -0.39 -0.55 8.40 7.74 1jvdA1 ALA 424 HA -0.08 0.01 0.41 -0.75 4.34 3.93 1jvdA1 ALA 424 HB3 -0.11 0.03 0.09 -0.04 1.41 1.39 1jvdA1 LEU 425 H -0.18 0.50 -0.11 -0.55 8.37 8.03 1jvdA1 LEU 425 HA -0.36 0.08 0.43 -0.75 4.35 3.75 1jvdA1 LEU 425 HB2 -0.22 0.00 0.07 -0.04 1.64 1.45 1jvdA1 LEU 425 HB3 -0.26 0.06 0.16 -0.04 1.64 1.55 1jvdA1 LEU 425 HG -0.92 -0.04 -0.14 -0.04 1.64 0.50 1jvdA1 LEU 425 HD13 -0.26 0.03 0.01 -0.04 0.93 0.66 1jvdA1 LEU 425 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.66 1jvdA1 MET 426 H -0.23 0.53 -0.00 -0.55 8.47 8.22 1jvdA1 MET 426 HA -0.24 0.21 0.59 -0.75 4.52 4.32 1jvdA1 MET 426 HB2 -0.12 0.04 0.14 -0.04 2.15 2.17 1jvdA1 MET 426 HB3 -0.12 -0.07 0.24 -0.04 2.03 2.04 1jvdA1 MET 426 HG2 -0.15 0.01 0.14 -0.04 2.63 2.59 1jvdA1 MET 426 HG3 -0.19 0.29 0.16 -0.04 2.56 2.78 1jvdA1 MET 426 HE3 -0.17 0.03 -0.13 -0.04 2.10 1.79 1jvdA1 SER 427 H -0.13 0.60 -0.21 -0.55 8.46 8.17 1jvdA1 SER 427 HA -0.03 0.03 0.52 -0.75 4.49 4.26 1jvdA1 SER 427 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.97 1jvdA1 SER 427 HB3 -0.07 0.14 0.25 -0.04 3.93 4.21 1jvdA1 LEU 428 H -0.22 0.50 -0.15 -0.55 8.37 7.95 1jvdA1 LEU 428 HA -0.20 -0.04 0.35 -0.75 4.35 3.70 1jvdA1 LEU 428 HB2 -0.21 0.16 0.22 -0.04 1.64 1.76 1jvdA1 LEU 428 HB3 -0.46 0.13 0.25 -0.04 1.64 1.52 1jvdA1 LEU 428 HG -1.08 -0.08 -0.18 -0.04 1.64 0.26 1jvdA1 LEU 428 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1jvdA1 LEU 428 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 1jvdA1 HIS 429 H -0.43 0.63 -0.03 -0.55 8.41 8.04 1jvdA1 HIS 429 HA -0.87 -0.03 0.39 -0.75 4.63 3.37 1jvdA1 HIS 429 HB2 -0.22 0.22 0.03 -0.04 3.26 3.24 1jvdA1 HIS 429 HB3 -0.15 -0.12 -0.15 -0.04 3.20 2.74 1jvdA1 HIS 429 HD2 -1.70 -0.10 -0.10 -0.04 6.97 5.03 1jvdA1 HIS 429 HE1 -0.07 0.09 0.07 -0.04 7.75 7.80 1jvdA1 HIS 430 H 0.01 0.66 -0.21 -0.55 8.41 8.33 1jvdA1 HIS 430 HA 0.07 -0.05 0.38 -0.75 4.63 4.27 1jvdA1 HIS 430 HB2 -0.18 0.07 0.13 -0.04 3.26 3.24 1jvdA1 HIS 430 HB3 -0.11 0.23 0.24 -0.04 3.20 3.52 1jvdA1 HIS 430 HD2 -0.06 0.00 0.02 -0.04 6.97 6.89 1jvdA1 HIS 430 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1jvdA1 CYS 431 H -0.07 0.64 -0.16 -0.55 8.50 8.36 1jvdA1 CYS 431 HA -0.20 -0.02 0.54 -0.75 4.58 4.15 1jvdA1 CYS 431 HB2 -0.02 0.18 0.14 -0.04 2.97 3.23 1jvdA1 CYS 431 HB3 0.05 -0.11 0.02 -0.04 2.97 2.88 1jvdA1 TRP 432 H 0.00 0.48 -0.14 -0.55 7.97 7.77 1jvdA1 TRP 432 HA -0.01 -0.00 0.38 -0.75 4.62 4.24 1jvdA1 TRP 432 HB2 -0.02 0.12 0.11 -0.04 3.23 3.40 1jvdA1 TRP 432 HB3 -0.03 -0.03 -0.01 -0.04 3.23 3.12 1jvdA1 TRP 432 HD1 0.01 -0.05 -0.12 -0.04 7.22 7.02 1jvdA1 TRP 432 HE1 0.03 -0.02 -0.14 -0.04 10.20 10.03 1jvdA1 TRP 432 HE3 -0.26 0.01 -0.08 -0.04 7.59 7.22 1jvdA1 TRP 432 HZ2 0.01 0.07 -0.08 -0.04 7.44 7.40 1jvdA1 TRP 432 HZ3 -0.42 0.15 -0.12 -0.04 7.13 6.70 1jvdA1 TRP 432 HH2 -0.05 0.20 -0.15 -0.04 7.19 7.16 1jvdA1 VAL 433 H 0.19 0.57 -0.21 -0.55 8.24 8.24 1jvdA1 VAL 433 HA 0.10 -0.01 0.26 -0.75 4.13 3.73 1jvdA1 VAL 433 HB 0.28 0.18 0.08 -0.04 2.12 2.63 1jvdA1 VAL 433 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.59 1jvdA1 VAL 433 HG23 0.09 0.02 -0.09 -0.04 0.95 0.92 1jvdA1 LEU 434 H 0.00 0.46 -0.16 -0.55 8.37 8.12 1jvdA1 LEU 434 HA -0.09 0.26 0.34 -0.75 4.35 4.11 1jvdA1 LEU 434 HB2 -0.12 0.05 0.18 -0.04 1.64 1.71 1jvdA1 LEU 434 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.51 1jvdA1 LEU 434 HG 0.00 0.07 0.07 -0.04 1.64 1.74 1jvdA1 LEU 434 HD13 0.12 0.03 -0.10 -0.04 0.93 0.93 1jvdA1 LEU 434 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.79 1jvdA1 ASN 435 H 0.04 0.68 -0.13 -0.55 8.53 8.58 1jvdA1 ASN 435 HA 0.01 -0.00 0.45 -0.75 4.76 4.47 1jvdA1 ASN 435 HB2 0.10 0.16 0.15 -0.04 2.88 3.25 1jvdA1 ASN 435 HB3 0.04 -0.09 0.08 -0.04 2.79 2.78 1jvdA1 ASN 435 HD21 0.07 -0.10 -0.02 -0.04 7.03 6.95 1jvdA1 ASN 435 HD22 0.15 0.01 -0.09 -0.04 7.74 7.78 1jvdA1 ALA 436 H 0.04 0.49 -0.45 -0.55 8.40 7.93 1jvdA1 ALA 436 HA 0.01 0.04 0.67 -0.75 4.34 4.30 1jvdA1 ALA 436 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.33 1jvdA1 GLY 437 H -0.04 0.50 -0.45 -0.55 8.43 7.90 1jvdA1 GLY 437 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 1jvdA1 GLY 437 HA3 -0.01 -0.02 0.67 -0.51 4.01 4.14 1jvdA1 GLY 438 H -0.07 0.49 -0.04 -0.55 8.43 8.27 1jvdA1 GLY 438 HA2 -0.02 0.29 0.72 -0.51 4.01 4.49 1jvdA1 GLY 438 HA3 0.04 -0.08 0.19 -0.51 4.01 3.64 1jvdA1 HIS 439 H 0.03 0.42 0.27 -0.55 8.41 8.58 1jvdA1 HIS 439 HA 0.11 0.11 0.70 -0.75 4.63 4.79 1jvdA1 HIS 439 HB2 -0.05 -0.03 -0.09 -0.04 3.26 3.05 1jvdA1 HIS 439 HB3 0.04 -0.03 0.05 -0.04 3.20 3.22 1jvdA1 HIS 439 HD2 -0.04 0.13 -0.24 -0.04 6.97 6.78 1jvdA1 HIS 439 HE1 0.02 -0.09 -0.05 -0.04 7.75 7.59 1jvdA1 PHE 440 H 0.40 0.24 0.21 -0.55 8.34 8.63 1jvdA1 PHE 440 HA 0.15 0.26 1.13 -0.75 4.62 5.40 1jvdA1 PHE 440 HB2 0.15 -0.00 0.10 -0.04 3.15 3.35 1jvdA1 PHE 440 HB3 0.10 0.02 0.08 -0.04 3.06 3.22 1jvdA1 PHE 440 HD2 0.19 -0.00 -0.09 -0.04 7.28 7.33 1jvdA1 PHE 440 HE2 0.13 0.02 -0.10 -0.04 7.38 7.39 1jvdA1 PHE 440 HZ 0.07 -0.03 -0.12 -0.04 7.32 7.20 1jvdA1 ILE 441 H 0.09 0.62 0.28 -0.55 8.25 8.69 1jvdA1 ILE 441 HA 0.06 0.18 1.03 -0.75 4.18 4.70 1jvdA1 ILE 441 HB -0.07 -0.12 -0.30 -0.04 1.89 1.36 1jvdA1 ILE 441 HG12 -0.24 -0.01 -0.31 -0.04 1.49 0.88 1jvdA1 ILE 441 HG13 -0.53 0.04 -0.33 -0.04 1.21 0.34 1jvdA1 ILE 441 HG23 -0.05 -0.01 -0.60 -0.04 0.93 0.22 1jvdA1 ILE 441 HD13 -0.39 -0.00 -0.24 -0.04 0.88 0.21 1jvdA1 ASP 442 H 0.05 0.62 0.21 -0.55 8.40 8.73 1jvdA1 ASP 442 HA 0.13 0.20 0.62 -0.75 4.63 4.83 1jvdA1 ASP 442 HB2 0.07 -0.04 0.19 -0.04 2.71 2.89 1jvdA1 ASP 442 HB3 0.06 0.11 0.09 -0.04 2.70 2.92 1jvdA1 GLU 443 H 0.10 0.17 0.16 -0.55 8.60 8.48 1jvdA1 GLU 443 HA 0.17 0.17 0.36 -0.75 4.29 4.24 1jvdA1 GLU 443 HB2 0.05 -0.04 0.09 -0.04 2.09 2.15 1jvdA1 GLU 443 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 1jvdA1 GLU 443 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1jvdA1 GLU 443 HG3 0.04 0.07 0.06 -0.04 2.34 2.48 1jvdA1 ASN 444 H 0.07 -0.01 -0.29 -0.55 8.53 7.76 1jvdA1 ASN 444 HA 0.05 0.24 0.78 -0.75 4.76 5.07 1jvdA1 ASN 444 HB2 0.03 -0.06 -0.04 -0.04 2.88 2.76 1jvdA1 ASN 444 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 1jvdA1 ASN 444 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 1jvdA1 ASN 444 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1jvdA1 GLY 445 H 0.09 0.44 -0.35 -0.55 8.43 8.07 1jvdA1 GLY 445 HA2 -0.03 0.09 0.13 -0.51 4.01 3.69 1jvdA1 GLY 445 HA3 0.00 0.13 0.47 -0.51 4.01 4.10 1jvdA1 SER 446 H 0.03 -0.10 -0.16 -0.55 8.46 7.69 1jvdA1 SER 446 HA -0.01 0.16 0.71 -0.75 4.49 4.60 1jvdA1 SER 446 HB2 0.02 -0.12 0.05 -0.04 3.95 3.86 1jvdA1 SER 446 HB3 0.01 0.11 0.01 -0.04 3.93 4.01 1jvdA1 ARG 447 H -0.01 0.13 0.14 -0.55 8.46 8.16 1jvdA1 ARG 447 HA 0.04 0.18 0.53 -0.75 4.34 4.33 1jvdA1 ARG 447 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.91 1jvdA1 ARG 447 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1jvdA1 ARG 447 HG2 0.08 0.14 0.01 -0.04 1.67 1.86 1jvdA1 ARG 447 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 1jvdA1 ARG 447 HD2 -0.12 -0.07 -0.02 -0.04 3.22 2.98 1jvdA1 ARG 447 HD3 -0.21 0.02 -0.03 -0.04 3.22 2.97 1jvdA1 LEU 448 H 0.13 0.77 0.42 -0.55 8.37 9.14 1jvdA1 LEU 448 HA 0.06 0.05 0.68 -0.75 4.35 4.39 1jvdA1 LEU 448 HB2 0.16 -0.00 0.04 -0.04 1.64 1.81 1jvdA1 LEU 448 HB3 0.06 0.05 0.05 -0.04 1.64 1.77 1jvdA1 LEU 448 HG 0.10 -0.04 -0.16 -0.04 1.64 1.50 1jvdA1 LEU 448 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 1jvdA1 LEU 448 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1jvdA1 PRO 449 HA 0.08 0.16 0.57 -0.51 4.44 4.74 1jvdA1 PRO 449 HB2 0.05 -0.07 -0.01 -0.04 2.28 2.20 1jvdA1 PRO 449 HB3 0.04 0.05 0.04 -0.04 2.02 2.10 1jvdA1 PRO 449 HG2 0.03 -0.01 -0.30 -0.04 2.03 1.71 1jvdA1 PRO 449 HG3 0.02 0.00 -0.00 -0.04 2.03 2.01 1jvdA1 PRO 449 HD2 0.03 0.07 0.17 -0.04 3.68 3.92 1jvdA1 PRO 449 HD3 0.04 0.16 0.14 -0.04 3.65 3.94 1jvdA1 ALA 450 H 0.08 0.09 0.10 -0.55 8.40 8.13 1jvdA1 ALA 450 HA 0.21 0.14 0.49 -0.75 4.34 4.43 1jvdA1 ALA 450 HB3 0.07 -0.00 0.08 -0.04 1.41 1.52 1jvdA1 ILE 451 H 0.05 0.03 -0.28 -0.55 8.25 7.50 1jvdA1 ILE 451 HA 0.01 0.22 0.75 -0.75 4.18 4.42 1jvdA1 ILE 451 HB 0.02 -0.07 0.13 -0.04 1.89 1.93 1jvdA1 ILE 451 HG12 0.03 0.10 -0.13 -0.04 1.49 1.45 1jvdA1 ILE 451 HG13 0.04 -0.14 -0.32 -0.04 1.21 0.76 1jvdA1 ILE 451 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1jvdA1 ILE 451 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1jvdA1 PRO 452 HA 0.00 -0.04 0.43 -0.51 4.44 4.32 1jvdA1 PRO 452 HB2 -0.02 0.07 0.01 -0.04 2.28 2.30 1jvdA1 PRO 452 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1jvdA1 PRO 452 HG2 -0.07 0.07 0.02 -0.04 2.03 2.02 1jvdA1 PRO 452 HG3 -0.07 0.05 0.02 -0.04 2.03 1.99 1jvdA1 PRO 452 HD2 -0.06 0.07 0.08 -0.04 3.68 3.72 1jvdA1 PRO 452 HD3 -0.02 0.33 -0.25 -0.04 3.65 3.66 1jvdA1 ARG 453 H -0.00 0.07 0.11 -0.55 8.46 8.08 1jvdA1 ARG 453 HA -0.01 0.10 0.38 -0.75 4.34 4.05 1jvdA1 ARG 453 HB2 -0.00 0.02 0.00 -0.04 1.90 1.88 1jvdA1 ARG 453 HB3 -0.01 -0.09 -0.04 -0.04 1.80 1.62 1jvdA1 ARG 453 HG2 -0.00 0.06 0.06 -0.04 1.67 1.75 1jvdA1 ARG 453 HG3 0.00 0.03 0.06 -0.04 1.67 1.71 1jvdA1 ARG 453 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 1jvdA1 ARG 453 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 1jvdA1 SER 454 H -0.02 0.14 0.16 -0.55 8.46 8.19 1jvdA1 SER 454 HA -0.04 0.16 0.37 -0.75 4.49 4.23 1jvdA1 SER 454 HB2 -0.02 -0.07 0.17 -0.04 3.95 3.99 1jvdA1 SER 454 HB3 -0.03 0.06 0.09 -0.04 3.93 4.01 1jvdA1 ALA 455 H -0.02 0.67 -0.21 -0.55 8.40 8.29 1jvdA1 ALA 455 HA -0.01 0.03 1.27 -0.75 4.34 4.87 1jvdA1 ALA 455 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.31 1jvdA1 THR 456 H -0.01 -0.07 -0.98 -0.55 8.28 6.68 1jvdA1 THR 456 HA -0.01 -0.06 -0.00 -0.75 4.39 3.56 1jvdA1 THR 456 HB -0.00 0.00 0.02 -0.04 4.32 4.30 1jvdA1 THR 456 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1jvdA1 VAL 477 HA -0.03 -0.06 0.18 -0.75 4.13 3.46 1jvdA1 VAL 477 HB -0.06 0.28 -0.33 -0.04 2.12 1.98 1jvdA1 VAL 477 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 1jvdA1 VAL 477 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.77 1jvdA1 PRO 478 HA -0.13 0.10 0.32 -0.51 4.44 4.22 1jvdA1 PRO 478 HB2 -0.07 0.05 -0.09 -0.04 2.28 2.13 1jvdA1 PRO 478 HB3 -0.16 -0.00 0.08 -0.04 2.02 1.90 1jvdA1 PRO 478 HG2 0.06 -0.01 -0.03 -0.04 2.03 2.02 1jvdA1 PRO 478 HG3 -0.35 -0.03 0.04 -0.04 2.03 1.65 1jvdA1 PRO 478 HD2 -0.05 0.13 -0.01 -0.04 3.68 3.71 1jvdA1 PRO 478 HD3 -0.15 0.04 0.37 -0.04 3.65 3.87 1jvdA1 ILE 479 H -0.29 0.14 0.09 -0.55 8.25 7.65 1jvdA1 ILE 479 HA -0.19 0.01 0.35 -0.75 4.18 3.60 1jvdA1 ILE 479 HB -0.83 0.01 0.10 -0.04 1.89 1.13 1jvdA1 ILE 479 HG12 -0.24 0.01 0.01 -0.04 1.49 1.24 1jvdA1 ILE 479 HG13 -0.40 0.02 0.10 -0.04 1.21 0.89 1jvdA1 ILE 479 HG23 -0.95 -0.01 -0.15 -0.04 0.93 -0.22 1jvdA1 ILE 479 HD13 -0.32 0.01 -0.01 -0.04 0.88 0.52 1jvdA1 GLN 480 H -0.09 0.11 0.21 -0.55 8.47 8.15 1jvdA1 GLN 480 HA -0.08 0.12 0.72 -0.75 4.36 4.36 1jvdA1 GLN 480 HB2 -0.01 -0.04 0.22 -0.04 2.15 2.28 1jvdA1 GLN 480 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 1jvdA1 GLN 480 HG2 -0.04 0.00 0.02 -0.04 2.40 2.34 1jvdA1 GLN 480 HG3 -0.03 0.16 -0.02 -0.04 2.39 2.47 1jvdA1 GLN 480 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1jvdA1 GLN 480 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.61 1jvdA1 CYS 481 H -0.07 0.29 0.27 -0.55 8.50 8.45 1jvdA1 CYS 481 HA 0.08 0.27 0.91 -0.75 4.58 5.08 1jvdA1 CYS 481 HB2 -0.02 0.01 -0.31 -0.04 2.97 2.62 1jvdA1 CYS 481 HB3 0.01 0.09 0.01 -0.04 2.97 3.03 1jvdA1 GLU 482 H 0.07 0.74 0.36 -0.55 8.60 9.22 1jvdA1 GLU 482 HA 0.24 0.16 0.83 -0.75 4.29 4.77 1jvdA1 GLU 482 HB2 0.02 -0.01 -0.11 -0.04 2.09 1.94 1jvdA1 GLU 482 HB3 0.06 -0.03 0.07 -0.04 1.99 2.04 1jvdA1 GLU 482 HG2 0.14 0.08 -0.34 -0.04 2.34 2.17 1jvdA1 GLU 482 HG3 0.05 0.06 0.01 -0.04 2.34 2.42 1jvdA1 ILE 483 H 0.48 0.25 0.10 -0.55 8.25 8.53 1jvdA1 ILE 483 HA -0.01 0.17 1.16 -0.75 4.18 4.74 1jvdA1 ILE 483 HB -0.40 -0.01 0.07 -0.04 1.89 1.51 1jvdA1 ILE 483 HG12 -0.05 0.03 -0.07 -0.04 1.49 1.36 1jvdA1 ILE 483 HG13 0.01 -0.12 -0.50 -0.04 1.21 0.55 1jvdA1 ILE 483 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 1jvdA1 ILE 483 HD13 0.12 0.01 -0.12 -0.04 0.88 0.84 1jvdA1 SER 484 H 0.01 0.65 0.33 -0.55 8.46 8.90 1jvdA1 SER 484 HA 0.08 0.10 0.50 -0.75 4.49 4.42 1jvdA1 SER 484 HB2 0.05 0.02 0.20 -0.04 3.95 4.18 1jvdA1 SER 484 HB3 0.02 -0.01 0.24 -0.04 3.93 4.15 1jvdA1 PRO 485 HA 0.12 0.37 0.38 -0.51 4.44 4.79 1jvdA1 PRO 485 HB2 0.09 -0.02 -0.27 -0.04 2.28 2.04 1jvdA1 PRO 485 HB3 0.11 0.06 -0.00 -0.04 2.02 2.14 1jvdA1 PRO 485 HG2 0.06 0.12 0.12 -0.04 2.03 2.29 1jvdA1 PRO 485 HG3 0.11 0.14 0.11 -0.04 2.03 2.34 1jvdA1 PRO 485 HD2 0.07 0.02 0.21 -0.04 3.68 3.95 1jvdA1 PRO 485 HD3 0.10 0.14 0.25 -0.04 3.65 4.10 1jvdA1 LEU 486 H 0.07 0.01 -0.36 -0.55 8.37 7.55 1jvdA1 LEU 486 HA 0.07 0.12 0.28 -0.75 4.35 4.07 1jvdA1 LEU 486 HB2 0.06 -0.12 -0.02 -0.04 1.64 1.52 1jvdA1 LEU 486 HB3 0.06 0.06 0.00 -0.04 1.64 1.73 1jvdA1 LEU 486 HG 0.07 -0.06 0.02 -0.04 1.64 1.63 1jvdA1 LEU 486 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 1jvdA1 LEU 486 HD23 0.07 0.03 -0.06 -0.04 0.89 0.89 1jvdA1 ILE 487 H 0.04 0.20 -0.53 -0.55 8.25 7.40 1jvdA1 ILE 487 HA 0.04 0.13 0.59 -0.75 4.18 4.20 1jvdA1 ILE 487 HB -0.04 0.13 -0.01 -0.04 1.89 1.93 1jvdA1 ILE 487 HG12 -0.01 -0.22 -0.24 -0.04 1.49 0.98 1jvdA1 ILE 487 HG13 -0.15 0.01 -0.40 -0.04 1.21 0.63 1jvdA1 ILE 487 HG23 -0.15 -0.00 -0.23 -0.04 0.93 0.50 1jvdA1 ILE 487 HD13 -0.00 0.05 -0.31 -0.04 0.88 0.59 1jvdA1 SER 488 H 0.04 0.42 -0.12 -0.55 8.46 8.25 1jvdA1 SER 488 HA -0.05 0.09 0.63 -0.75 4.49 4.41 1jvdA1 SER 488 HB2 -0.08 0.13 -0.33 -0.04 3.95 3.63 1jvdA1 SER 488 HB3 -0.06 -0.00 -0.05 -0.04 3.93 3.77 1jvdA1 TYR 489 H 0.06 0.12 0.07 -0.55 8.29 7.99 1jvdA1 TYR 489 HA 0.02 0.17 0.61 -0.75 4.56 4.61 1jvdA1 TYR 489 HB2 -0.01 0.08 0.07 -0.04 3.06 3.16 1jvdA1 TYR 489 HB3 -0.06 -0.11 0.09 -0.04 2.98 2.85 1jvdA1 TYR 489 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 1jvdA1 TYR 489 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1jvdA1 ALA 490 H -0.26 -0.08 -0.04 -0.55 8.40 7.47 1jvdA1 ALA 490 HA -0.31 0.32 0.76 -0.75 4.34 4.35 1jvdA1 ALA 490 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.36 1jvdA1 GLY 491 H -1.55 0.15 -0.15 -0.55 8.43 6.34 1jvdA1 GLY 491 HA2 -1.78 0.05 0.24 -0.51 4.01 2.02 1jvdA1 GLY 491 HA3 -1.58 0.22 0.74 -0.51 4.01 2.88 1jvdA1 GLU 492 H -0.40 -0.11 -0.16 -0.55 8.60 7.37 1jvdA1 GLU 492 HA -0.14 0.13 0.57 -0.75 4.29 4.11 1jvdA1 GLU 492 HB2 -0.06 0.01 0.10 -0.04 2.09 2.10 1jvdA1 GLU 492 HB3 -0.12 0.01 0.00 -0.04 1.99 1.84 1jvdA1 GLU 492 HG2 -0.03 0.13 -0.38 -0.04 2.34 2.02 1jvdA1 GLU 492 HG3 -0.01 0.05 -0.05 -0.04 2.34 2.30 1jvdA1 GLY 493 H -0.03 0.11 0.16 -0.55 8.43 8.12 1jvdA1 GLY 493 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1jvdA1 GLY 493 HA3 0.02 0.20 0.41 -0.51 4.01 4.13 1jvdA1 LEU 494 H 0.01 0.08 -0.14 -0.55 8.37 7.78 1jvdA1 LEU 494 HA 0.25 0.32 1.07 -0.75 4.35 5.25 1jvdA1 LEU 494 HB2 0.03 0.09 -0.11 -0.04 1.64 1.62 1jvdA1 LEU 494 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.61 1jvdA1 LEU 494 HG -0.02 0.15 -0.50 -0.04 1.64 1.23 1jvdA1 LEU 494 HD13 0.12 0.03 -0.22 -0.04 0.93 0.82 1jvdA1 LEU 494 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.68 1jvdA1 GLU 495 H 0.03 0.01 0.05 -0.55 8.60 8.14 1jvdA1 GLU 495 HA 0.04 0.24 0.43 -0.75 4.29 4.25 1jvdA1 GLU 495 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.11 1jvdA1 GLU 495 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1jvdA1 GLU 495 HG2 0.00 0.03 0.08 -0.04 2.34 2.40 1jvdA1 GLU 495 HG3 0.01 0.26 0.16 -0.04 2.34 2.73 1jvdA1 SER 496 H -0.03 0.08 -0.24 -0.55 8.46 7.71 1jvdA1 SER 496 HA -0.05 0.13 0.32 -0.75 4.49 4.13 1jvdA1 SER 496 HB2 -0.16 0.04 0.06 -0.04 3.95 3.85 1jvdA1 SER 496 HB3 -0.11 -0.05 0.04 -0.04 3.93 3.78 1jvdA1 TYR 497 H 0.13 0.19 -0.45 -0.55 8.29 7.61 1jvdA1 TYR 497 HA 0.04 0.14 0.65 -0.75 4.56 4.63 1jvdA1 TYR 497 HB2 -0.01 0.09 0.00 -0.04 3.06 3.10 1jvdA1 TYR 497 HB3 -0.02 -0.05 -0.02 -0.04 2.98 2.86 1jvdA1 TYR 497 HD2 -0.01 -0.00 0.01 -0.04 7.15 7.11 1jvdA1 TYR 497 HE2 -0.01 0.07 -0.00 -0.04 6.85 6.86 1jvdA1 VAL 498 H 0.15 0.24 -0.11 -0.55 8.24 7.97 1jvdA1 VAL 498 HA 0.38 0.17 0.87 -0.75 4.13 4.80 1jvdA1 VAL 498 HB 0.11 0.16 -0.05 -0.04 2.12 2.30 1jvdA1 VAL 498 HG13 0.09 0.00 -0.32 -0.04 0.97 0.70 1jvdA1 VAL 498 HG23 -0.02 -0.04 -0.25 -0.04 0.95 0.60 1jvdA1 ALA 499 H 0.07 0.48 0.17 -0.55 8.40 8.57 1jvdA1 ALA 499 HA 0.03 0.05 0.21 -0.75 4.34 3.88 1jvdA1 ALA 499 HB3 0.02 -0.02 0.15 -0.04 1.41 1.53 1jvdA1 ASP 500 H 0.05 0.51 0.29 -0.55 8.40 8.70 1jvdA1 ASP 500 HA 0.12 0.03 0.40 -0.75 4.63 4.41 1jvdA1 ASP 500 HB2 0.01 0.15 0.00 -0.04 2.71 2.84 1jvdA1 ASP 500 HB3 0.01 -0.08 0.18 -0.04 2.70 2.78 1jvdA1 LYS 501 H 0.03 0.55 -0.43 -0.55 8.42 8.02 1jvdA1 LYS 501 HA -0.17 0.08 0.77 -0.75 4.32 4.24 1jvdA1 LYS 501 HB2 -0.09 0.06 0.01 -0.04 1.87 1.80 1jvdA1 LYS 501 HB3 -0.62 -0.07 0.03 -0.04 1.79 1.09 1jvdA1 LYS 501 HG2 -0.07 -0.05 -0.18 -0.04 1.46 1.12 1jvdA1 LYS 501 HG3 0.03 0.18 -0.40 -0.04 1.46 1.23 1jvdA1 LYS 501 HD2 0.17 0.26 -0.11 -0.04 1.69 1.97 1jvdA1 LYS 501 HD3 -0.03 -0.08 -0.02 -0.04 1.68 1.51 1jvdA1 LYS 501 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1jvdA1 LYS 501 HE3 0.03 0.03 -0.09 -0.04 2.99 2.92 1jvdA1 GLU 502 H -0.48 0.21 0.16 -0.55 8.60 7.95 1jvdA1 GLU 502 HA -0.20 0.30 0.92 -0.75 4.29 4.55 1jvdA1 GLU 502 HB2 -0.23 -0.04 -0.02 -0.04 2.09 1.76 1jvdA1 GLU 502 HB3 -0.16 -0.04 -0.21 -0.04 1.99 1.54 1jvdA1 GLU 502 HG2 -0.10 0.04 -0.26 -0.04 2.34 1.98 1jvdA1 GLU 502 HG3 -0.13 0.01 -0.31 -0.04 2.34 1.86 1jvdA1 PHE 503 H -0.16 0.65 0.42 -0.55 8.34 8.69 1jvdA1 PHE 503 HA -0.09 0.20 1.04 -0.75 4.62 5.02 1jvdA1 PHE 503 HB2 -0.47 -0.03 -0.07 -0.04 3.15 2.54 1jvdA1 PHE 503 HB3 -0.05 0.03 -0.08 -0.04 3.06 2.91 1jvdA1 PHE 503 HD2 -0.24 0.03 -0.10 -0.04 7.28 6.93 1jvdA1 PHE 503 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 1jvdA1 PHE 503 HZ -0.01 0.31 0.03 -0.04 7.32 7.61 1jvdA1 HIS 504 H 0.27 0.19 0.11 -0.55 8.41 8.44 1jvdA1 HIS 504 HA 0.18 0.21 0.83 -0.75 4.63 5.09 1jvdA1 HIS 504 HB2 0.11 -0.02 0.14 -0.04 3.26 3.45 1jvdA1 HIS 504 HB3 0.10 0.11 -0.01 -0.04 3.20 3.36 1jvdA1 HIS 504 HD2 0.07 -0.03 -0.30 -0.04 6.97 6.66 1jvdA1 HIS 504 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 1jvdA1 ALA 505 H 0.33 0.11 0.14 -0.55 8.40 8.43 1jvdA1 ALA 505 HA 0.27 -0.01 0.30 -0.75 4.34 4.14 1jvdA1 ALA 505 HB3 0.08 -0.00 0.16 -0.04 1.41 1.60 1jvdA1 PRO 506 HA 0.08 0.28 0.51 -0.51 4.44 4.80 1jvdA1 PRO 506 HB2 0.06 -0.06 0.07 -0.04 2.28 2.30 1jvdA1 PRO 506 HB3 0.03 -0.02 0.04 -0.04 2.02 2.04 1jvdA1 PRO 506 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 1jvdA1 PRO 506 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1jvdA1 PRO 506 HD2 0.07 0.10 0.27 -0.04 3.68 4.08 1jvdA1 PRO 506 HD3 0.06 0.17 0.41 -0.04 3.65 4.25 1jvdA1 LEU 507 H 0.15 0.53 0.33 -0.55 8.37 8.83 1jvdA1 LEU 507 HA 0.10 0.32 1.03 -0.75 4.35 5.05 1jvdA1 LEU 507 HB2 0.26 0.02 -0.13 -0.04 1.64 1.75 1jvdA1 LEU 507 HB3 0.26 -0.06 0.13 -0.04 1.64 1.93 1jvdA1 LEU 507 HG -0.28 0.02 -0.14 -0.04 1.64 1.20 1jvdA1 LEU 507 HD13 -0.46 -0.01 -0.17 -0.04 0.93 0.26 1jvdA1 LEU 507 HD23 -0.20 -0.00 -0.31 -0.04 0.89 0.33 1jvdA1 ILE 508 H 0.05 0.84 0.37 -0.55 8.25 8.96 1jvdA1 ILE 508 HA 0.04 0.31 1.11 -0.75 4.18 4.89 1jvdA1 ILE 508 HB 0.16 0.02 0.07 -0.04 1.89 2.10 1jvdA1 ILE 508 HG12 0.06 -0.05 -0.13 -0.04 1.49 1.32 1jvdA1 ILE 508 HG13 0.07 -0.01 -0.40 -0.04 1.21 0.83 1jvdA1 ILE 508 HG23 0.09 -0.02 -0.25 -0.04 0.93 0.71 1jvdA1 ILE 508 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 1jvdA1 ILE 509 H -0.03 0.50 0.35 -0.55 8.25 8.53 1jvdA1 ILE 509 HA -0.20 0.34 1.12 -0.75 4.18 4.68 1jvdA1 ILE 509 HB -0.19 -0.07 0.12 -0.04 1.89 1.71 1jvdA1 ILE 509 HG12 -0.28 0.05 -0.14 -0.04 1.49 1.07 1jvdA1 ILE 509 HG13 -0.20 -0.08 -0.39 -0.04 1.21 0.50 1jvdA1 ILE 509 HG23 -0.58 0.01 -0.14 -0.04 0.93 0.18 1jvdA1 ILE 509 HD13 -0.31 0.01 -0.15 -0.04 0.88 0.38 1jvdA1 ASP 510 H -0.10 0.76 0.21 -0.55 8.40 8.73 1jvdA1 ASP 510 HA -0.01 0.11 0.80 -0.75 4.63 4.77 1jvdA1 ASP 510 HB2 0.07 -0.20 0.21 -0.04 2.71 2.75 1jvdA1 ASP 510 HB3 0.07 0.05 -0.11 -0.04 2.70 2.66 1jvdA1 GLU 511 H 0.06 0.13 0.13 -0.55 8.60 8.37 1jvdA1 GLU 511 HA 0.06 0.14 0.36 -0.75 4.29 4.09 1jvdA1 GLU 511 HB2 0.07 0.01 0.01 -0.04 2.09 2.14 1jvdA1 GLU 511 HB3 0.06 0.08 0.06 -0.04 1.99 2.15 1jvdA1 GLU 511 HG2 0.07 0.09 0.03 -0.04 2.34 2.48 1jvdA1 GLU 511 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1jvdA1 ASN 512 H 0.13 0.01 -0.30 -0.55 8.53 7.82 1jvdA1 ASN 512 HA 0.10 0.20 0.72 -0.75 4.76 5.03 1jvdA1 ASN 512 HB2 0.22 -0.03 -0.03 -0.04 2.88 3.01 1jvdA1 ASN 512 HB3 0.17 0.04 0.12 -0.04 2.79 3.07 1jvdA1 ASN 512 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 1jvdA1 ASN 512 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.71 1jvdA1 GLY 513 H 0.04 0.43 -0.48 -0.55 8.43 7.88 1jvdA1 GLY 513 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 1jvdA1 GLY 513 HA3 -0.04 0.16 0.72 -0.51 4.01 4.35 1jvdA1 VAL 514 H -0.14 0.18 0.18 -0.55 8.24 7.91 1jvdA1 VAL 514 HA -0.32 0.19 0.99 -0.75 4.13 4.23 1jvdA1 VAL 514 HB 0.01 -0.00 0.18 -0.04 2.12 2.27 1jvdA1 VAL 514 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1jvdA1 VAL 514 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1jvdA1 HIS 515 H -0.18 0.68 0.35 -0.55 8.41 8.72 1jvdA1 HIS 515 HA 0.06 0.17 0.99 -0.75 4.63 5.09 1jvdA1 HIS 515 HB2 0.03 -0.08 -0.01 -0.04 3.26 3.16 1jvdA1 HIS 515 HB3 0.04 0.03 -0.10 -0.04 3.20 3.12 1jvdA1 HIS 515 HD2 0.01 -0.07 -0.20 -0.04 6.97 6.66 1jvdA1 HIS 515 HE1 0.04 0.18 -0.16 -0.04 7.75 7.76 1jvdA1 GLU 516 H 0.15 0.20 0.15 -0.55 8.60 8.56 1jvdA1 GLU 516 HA 0.14 0.25 0.94 -0.75 4.29 4.86 1jvdA1 GLU 516 HB2 0.16 -0.10 0.21 -0.04 2.09 2.32 1jvdA1 GLU 516 HB3 0.19 0.25 0.10 -0.04 1.99 2.50 1jvdA1 GLU 516 HG2 0.25 0.07 -0.02 -0.04 2.34 2.60 1jvdA1 GLU 516 HG3 0.21 -0.12 -0.15 -0.04 2.34 2.24 1jvdA1 LEU 517 H 0.10 0.64 0.17 -0.55 8.37 8.73 1jvdA1 LEU 517 HA 0.06 0.10 0.46 -0.75 4.35 4.22 1jvdA1 LEU 517 HB2 0.05 0.00 0.10 -0.04 1.64 1.75 1jvdA1 LEU 517 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 1jvdA1 LEU 517 HG 0.08 0.12 -0.11 -0.04 1.64 1.69 1jvdA1 LEU 517 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 1jvdA1 LEU 517 HD23 0.06 -0.02 -0.26 -0.04 0.89 0.63