============================================================================= 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. TYR 6 0.840 12.653 34.458 -48.014 -99.200 -91.000 HIS 18 0.900 14.591 32.387 -67.686 -99.200 -91.000 PHE 19 1.000 23.581 37.311 -65.142 -99.200 -91.000 HIS 25 0.900 26.270 48.653 -64.185 -99.200 -91.000 TYR 29 0.840 21.220 33.142 -61.679 -99.200 -91.000 PHE 32 1.000 7.082 41.588 -64.588 -99.200 -91.000 HIS 34 0.900 6.348 33.613 -56.464 -99.200 -91.000 PHE 38 1.000 4.368 34.947 -46.093 -99.200 -91.000 PHE 44 1.000 4.958 39.697 -37.291 -99.200 -91.000 PHE 54 1.000 8.883 42.571 -34.454 -99.200 -91.000 TRP 63 1.040 11.265 57.889 -39.419 -99.200 -91.000 TRP6 63 1.020 12.128 57.375 -41.562 -99.200 -91.000 PHE 64 1.000 8.520 53.429 -43.305 -99.200 -91.000 HIS 66 0.900 5.463 58.102 -34.556 -99.200 -91.000 PHE 73 1.000 10.898 57.602 -34.109 -99.200 -91.000 HIS 77 0.900 13.072 55.046 -31.226 -99.200 -91.000 HIS 80 0.900 22.875 53.890 -36.545 -99.200 -91.000 TRP 82 1.040 15.127 54.278 -43.963 -99.200 -91.000 TRP6 82 1.020 14.242 54.487 -46.140 -99.200 -91.000 TRP 85 1.040 18.788 55.836 -48.857 -99.200 -91.000 TRP6 85 1.020 19.005 55.739 -51.212 -99.200 -91.000 PHE 87 1.000 28.462 60.284 -44.801 -99.200 -91.000 TRP 90 1.040 27.408 65.475 -44.219 -99.200 -91.000 TRP6 90 1.020 27.954 67.713 -43.711 -99.200 -91.000 TYR 96 0.840 32.373 65.554 -46.242 -99.200 -91.000 HIS 97 0.900 33.898 72.845 -46.019 -99.200 -91.000 PHE 104 1.000 28.380 57.188 -48.937 -99.200 -91.000 HIS 106 0.900 29.581 49.947 -55.600 -99.200 -91.000 PHE 114 1.000 35.976 55.771 -48.306 -99.200 -91.000 TYR 118 0.840 30.482 55.096 -45.273 -99.200 -91.000 HIS 119 0.900 32.205 51.888 -41.851 -99.200 -91.000 PHE 125 1.000 24.277 62.953 -41.837 -99.200 -91.000 HIS 131 0.900 23.581 64.682 -29.731 -99.200 -91.000 PHE 135 1.000 24.537 68.359 -40.091 -99.200 -91.000 TYR 139 0.840 23.283 69.438 -44.641 -99.200 -91.000 TYR 146 0.840 8.402 53.122 -48.640 -99.200 -91.000 TRP 150 1.040 2.911 54.361 -46.495 -99.200 -91.000 TRP6 150 1.020 3.459 52.824 -44.774 -99.200 -91.000 TRP 153 1.040 -0.108 62.238 -53.104 -99.200 -91.000 TRP6 153 1.020 0.960 60.260 -53.817 -99.200 -91.000 HIS 154 0.900 3.842 67.776 -50.003 -99.200 -91.000 HIS 174 0.900 -18.910 53.564 -46.171 -99.200 -91.000 TYR 176 0.840 -18.260 43.579 -45.657 -99.200 -91.000 TRP 185 1.040 5.143 55.131 -59.453 -99.200 -91.000 TRP6 185 1.020 7.303 54.185 -59.306 -99.200 -91.000 HIS 199 0.900 8.843 47.841 -49.260 -99.200 -91.000 TYR 202 0.840 -0.054 50.150 -47.751 -99.200 -91.000 PHE 204 1.000 -4.857 48.243 -44.899 -99.200 -91.000 TYR 205 0.840 -11.290 40.909 -49.381 -99.200 -91.000 TYR 216 0.840 3.038 45.446 -58.410 -99.200 -91.000 PHE 223 1.000 20.692 36.287 -47.923 -99.200 -91.000 PHE 228 1.000 15.558 43.799 -42.157 -99.200 -91.000 TYR 233 0.840 4.367 47.030 -46.378 -99.200 -91.000 HIS 238 0.900 -0.532 40.532 -36.426 -99.200 -91.000 HIS 242 0.900 -4.733 46.785 -30.584 -99.200 -91.000 PHE 251 1.000 2.621 40.585 -46.454 -99.200 -91.000 HIS 253 0.900 6.270 40.605 -50.272 -99.200 -91.000 PHE 255 1.000 7.789 39.053 -53.887 -99.200 -91.000 HIS 259 0.900 16.181 42.104 -57.797 -99.200 -91.000 TYR 261 0.840 21.059 42.516 -56.197 -99.200 -91.000 HIS 264 0.900 22.861 39.064 -51.686 -99.200 -91.000 HIS 289 0.900 -8.115 50.325 -28.109 -99.200 -91.000 PHE 292 1.000 -2.321 57.242 -37.637 -99.200 -91.000 PHE 294 1.000 -0.097 50.205 -30.514 -99.200 -91.000 TYR 304 0.840 12.834 35.432 -34.513 -99.200 -91.000 TYR 307 0.840 17.916 26.583 -38.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1njaA1 MET 1 HA 0.06 0.00 0.16 -0.75 4.52 3.99 1njaA1 MET 1 HB2 0.08 -0.11 -0.07 -0.04 2.15 2.01 1njaA1 MET 1 HB3 0.08 0.01 -0.03 -0.04 2.03 2.05 1njaA1 MET 1 HG2 0.06 0.00 -0.03 -0.04 2.63 2.62 1njaA1 MET 1 HG3 0.06 0.11 -0.23 -0.04 2.56 2.46 1njaA1 MET 1 HE3 0.05 0.00 -0.13 -0.04 2.10 1.98 1njaA1 LEU 2 H 0.09 0.15 0.06 -0.55 8.37 8.13 1njaA1 LEU 2 HA 0.14 0.09 0.32 -0.75 4.35 4.15 1njaA1 LEU 2 HB2 0.10 0.06 0.03 -0.04 1.64 1.79 1njaA1 LEU 2 HB3 0.10 0.01 -0.03 -0.04 1.64 1.69 1njaA1 LEU 2 HG 0.23 -0.04 -0.18 -0.04 1.64 1.61 1njaA1 LEU 2 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.04 1njaA1 LEU 2 HD23 0.06 0.03 -0.47 -0.04 0.89 0.47 1njaA1 GLU 3 H 0.13 0.12 -0.27 -0.55 8.60 8.04 1njaA1 GLU 3 HA 0.33 0.15 0.47 -0.75 4.29 4.48 1njaA1 GLU 3 HB2 0.13 -0.04 0.06 -0.04 2.09 2.20 1njaA1 GLU 3 HB3 0.09 0.04 -0.06 -0.04 1.99 2.02 1njaA1 GLU 3 HG2 0.11 0.06 -0.09 -0.04 2.34 2.39 1njaA1 GLU 3 HG3 0.14 0.02 -0.25 -0.04 2.34 2.21 1njaA1 GLN 4 H 0.14 0.55 -0.36 -0.55 8.47 8.25 1njaA1 GLN 4 HA 0.11 -0.01 0.29 -0.75 4.36 3.99 1njaA1 GLN 4 HB2 0.07 0.22 0.13 -0.04 2.15 2.53 1njaA1 GLN 4 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1njaA1 GLN 4 HG2 0.03 0.06 0.00 -0.04 2.40 2.45 1njaA1 GLN 4 HG3 0.03 -0.10 -0.10 -0.04 2.39 2.18 1njaA1 GLN 4 HE21 0.05 0.04 0.02 -0.04 6.97 7.04 1njaA1 GLN 4 HE22 0.06 0.10 0.03 -0.04 7.69 7.83 1njaA1 PRO 5 HA 0.01 0.04 0.36 -0.51 4.44 4.35 1njaA1 PRO 5 HB2 -0.16 0.00 -0.03 -0.04 2.28 2.05 1njaA1 PRO 5 HB3 -0.20 -0.03 0.07 -0.04 2.02 1.81 1njaA1 PRO 5 HG2 -0.39 0.19 0.09 -0.04 2.03 1.88 1njaA1 PRO 5 HG3 -0.12 0.01 0.10 -0.04 2.03 1.97 1njaA1 PRO 5 HD2 0.21 0.23 -0.15 -0.04 3.68 3.93 1njaA1 PRO 5 HD3 0.06 0.17 0.06 -0.04 3.65 3.90 1njaA1 TYR 6 H 0.38 0.37 -0.33 -0.55 8.29 8.16 1njaA1 TYR 6 HA 0.13 0.00 0.35 -0.75 4.56 4.29 1njaA1 TYR 6 HB2 0.28 -0.02 0.03 -0.04 3.06 3.30 1njaA1 TYR 6 HB3 0.17 0.21 0.10 -0.04 2.98 3.41 1njaA1 TYR 6 HD2 0.13 0.01 -0.17 -0.04 7.15 7.08 1njaA1 TYR 6 HE2 0.10 0.03 -0.06 -0.04 6.85 6.88 1njaA1 LEU 7 H 0.19 0.39 -0.11 -0.55 8.37 8.29 1njaA1 LEU 7 HA -0.01 0.00 0.40 -0.75 4.35 3.98 1njaA1 LEU 7 HB2 0.07 0.14 0.19 -0.04 1.64 2.00 1njaA1 LEU 7 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 1njaA1 LEU 7 HG 0.21 0.00 -0.03 -0.04 1.64 1.78 1njaA1 LEU 7 HD13 0.08 0.01 -0.06 -0.04 0.93 0.91 1njaA1 LEU 7 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 1njaA1 ASP 8 H 0.01 0.63 -0.13 -0.55 8.40 8.36 1njaA1 ASP 8 HA -0.04 0.02 0.32 -0.75 4.63 4.17 1njaA1 ASP 8 HB2 0.00 0.09 0.09 -0.04 2.71 2.85 1njaA1 ASP 8 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1njaA1 LEU 9 H -0.14 0.43 -0.33 -0.55 8.37 7.78 1njaA1 LEU 9 HA -0.37 0.03 0.47 -0.75 4.35 3.73 1njaA1 LEU 9 HB2 -0.19 0.17 0.13 -0.04 1.64 1.71 1njaA1 LEU 9 HB3 -0.42 0.07 0.06 -0.04 1.64 1.31 1njaA1 LEU 9 HG -0.75 0.01 -0.07 -0.04 1.64 0.79 1njaA1 LEU 9 HD13 -0.57 -0.02 -0.11 -0.04 0.93 0.19 1njaA1 LEU 9 HD23 -0.62 -0.03 -0.12 -0.04 0.89 0.09 1njaA1 ALA 10 H -0.33 0.58 -0.10 -0.55 8.40 7.99 1njaA1 ALA 10 HA -0.21 -0.07 0.36 -0.75 4.34 3.67 1njaA1 ALA 10 HB3 -0.22 0.04 0.07 -0.04 1.41 1.25 1njaA1 LYS 11 H -0.12 0.64 -0.07 -0.55 8.42 8.33 1njaA1 LYS 11 HA -0.08 0.03 0.34 -0.75 4.32 3.86 1njaA1 LYS 11 HB2 -0.07 0.10 0.13 -0.04 1.87 2.00 1njaA1 LYS 11 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.67 1njaA1 LYS 11 HG2 -0.04 0.02 0.01 -0.04 1.46 1.40 1njaA1 LYS 11 HG3 -0.03 -0.00 -0.03 -0.04 1.46 1.36 1njaA1 LYS 11 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1njaA1 LYS 11 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.56 1njaA1 LYS 11 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.95 1njaA1 LYS 11 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1njaA1 LYS 12 H -0.12 0.51 -0.31 -0.55 8.42 7.95 1njaA1 LYS 12 HA -0.08 -0.02 0.28 -0.75 4.32 3.75 1njaA1 LYS 12 HB2 -0.10 0.24 0.21 -0.04 1.87 2.18 1njaA1 LYS 12 HB3 -0.20 0.08 0.16 -0.04 1.79 1.79 1njaA1 LYS 12 HG2 -0.08 -0.03 -0.18 -0.04 1.46 1.12 1njaA1 LYS 12 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.36 1njaA1 LYS 12 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1njaA1 LYS 12 HD3 -0.11 -0.03 -0.02 -0.04 1.68 1.48 1njaA1 LYS 12 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 1njaA1 LYS 12 HE3 0.14 -0.01 0.00 -0.04 2.99 3.08 1njaA1 VAL 13 H -0.16 0.59 -0.16 -0.55 8.24 7.96 1njaA1 VAL 13 HA -0.08 0.01 0.32 -0.75 4.13 3.63 1njaA1 VAL 13 HB -0.10 0.05 0.06 -0.04 2.12 2.09 1njaA1 VAL 13 HG13 -0.00 -0.06 -0.17 -0.04 0.97 0.70 1njaA1 VAL 13 HG23 -0.20 0.11 -0.05 -0.04 0.95 0.76 1njaA1 LEU 14 H -0.12 0.55 -0.18 -0.55 8.37 8.07 1njaA1 LEU 14 HA -0.24 -0.05 0.26 -0.75 4.35 3.57 1njaA1 LEU 14 HB2 -0.11 0.08 0.13 -0.04 1.64 1.70 1njaA1 LEU 14 HB3 -0.11 0.10 0.09 -0.04 1.64 1.68 1njaA1 LEU 14 HG -0.14 0.01 -0.02 -0.04 1.64 1.45 1njaA1 LEU 14 HD13 -0.20 -0.03 0.03 -0.04 0.93 0.69 1njaA1 LEU 14 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.70 1njaA1 ASP 15 H -0.11 0.36 -0.32 -0.55 8.40 7.78 1njaA1 ASP 15 HA -0.11 0.13 0.85 -0.75 4.63 4.74 1njaA1 ASP 15 HB2 -0.07 0.02 0.04 -0.04 2.71 2.65 1njaA1 ASP 15 HB3 -0.06 -0.06 -0.05 -0.04 2.70 2.49 1njaA1 GLU 16 H -0.08 0.72 0.17 -0.55 8.60 8.86 1njaA1 GLU 16 HA -0.11 0.14 0.88 -0.75 4.29 4.46 1njaA1 GLU 16 HB2 -0.03 0.06 0.03 -0.04 2.09 2.11 1njaA1 GLU 16 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 1njaA1 GLU 16 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.21 1njaA1 GLU 16 HG3 -0.05 -0.07 -0.10 -0.04 2.34 2.08 1njaA1 GLY 17 H -0.07 0.50 0.05 -0.55 8.43 8.36 1njaA1 GLY 17 HA2 0.06 0.03 0.35 -0.51 4.01 3.94 1njaA1 GLY 17 HA3 0.07 -0.03 0.27 -0.51 4.01 3.80 1njaA1 HIS 18 H 0.23 0.38 0.36 -0.55 8.41 8.83 1njaA1 HIS 18 HA 0.17 0.15 0.85 -0.75 4.63 5.04 1njaA1 HIS 18 HB2 0.05 -0.00 0.15 -0.04 3.26 3.42 1njaA1 HIS 18 HB3 0.07 0.00 0.14 -0.04 3.20 3.37 1njaA1 HIS 18 HD2 0.05 -0.05 0.06 -0.04 6.97 6.98 1njaA1 HIS 18 HE1 0.03 -0.03 0.06 -0.04 7.75 7.77 1njaA1 PHE 19 H 0.25 0.10 0.19 -0.55 8.34 8.32 1njaA1 PHE 19 HA -0.38 0.34 0.76 -0.75 4.62 4.58 1njaA1 PHE 19 HB2 -0.24 0.01 0.12 -0.04 3.15 3.00 1njaA1 PHE 19 HB3 -0.08 -0.04 0.10 -0.04 3.06 3.00 1njaA1 PHE 19 HD2 -0.39 0.01 -0.21 -0.04 7.28 6.64 1njaA1 PHE 19 HE2 -0.11 -0.03 -0.12 -0.04 7.38 7.09 1njaA1 PHE 19 HZ -0.06 -0.06 -0.03 -0.04 7.32 7.13 1njaA1 LYS 20 H -0.82 0.57 0.27 -0.55 8.42 7.89 1njaA1 LYS 20 HA -0.05 0.16 0.75 -0.75 4.32 4.42 1njaA1 LYS 20 HB2 -0.10 0.08 -0.21 -0.04 1.87 1.60 1njaA1 LYS 20 HB3 -0.24 -0.11 -0.02 -0.04 1.79 1.38 1njaA1 LYS 20 HG2 -0.16 0.11 -0.12 -0.04 1.46 1.24 1njaA1 LYS 20 HG3 -0.09 0.01 0.04 -0.04 1.46 1.39 1njaA1 LYS 20 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 1njaA1 LYS 20 HD3 -0.10 -0.03 -0.12 -0.04 1.68 1.39 1njaA1 LYS 20 HE2 -0.09 -0.03 -0.07 -0.04 2.99 2.77 1njaA1 LYS 20 HE3 -0.15 -0.05 -0.06 -0.04 2.99 2.69 1njaA1 PRO 21 HA -0.08 -0.05 0.59 -0.51 4.44 4.39 1njaA1 PRO 21 HB2 0.06 0.07 0.00 -0.04 2.28 2.37 1njaA1 PRO 21 HB3 0.14 0.03 0.11 -0.04 2.02 2.26 1njaA1 PRO 21 HG2 -0.00 0.03 0.02 -0.04 2.03 2.03 1njaA1 PRO 21 HG3 0.05 0.06 0.05 -0.04 2.03 2.16 1njaA1 PRO 21 HD2 -0.00 0.13 0.22 -0.04 3.68 3.99 1njaA1 PRO 21 HD3 0.14 0.15 0.09 -0.04 3.65 3.98 1njaA1 ASP 22 H -0.04 0.09 0.08 -0.55 8.40 7.98 1njaA1 ASP 22 HA -0.11 0.32 0.80 -0.75 4.63 4.88 1njaA1 ASP 22 HB2 -0.13 0.01 0.04 -0.04 2.71 2.59 1njaA1 ASP 22 HB3 -0.18 0.12 -0.31 -0.04 2.70 2.28 1njaA1 ARG 23 H -0.09 0.19 0.08 -0.55 8.46 8.10 1njaA1 ARG 23 HA -0.23 0.14 0.36 -0.75 4.34 3.86 1njaA1 ARG 23 HB2 -0.03 0.08 0.11 -0.04 1.90 2.01 1njaA1 ARG 23 HB3 -0.01 -0.09 0.16 -0.04 1.80 1.82 1njaA1 ARG 23 HG2 -0.01 -0.01 -0.24 -0.04 1.67 1.36 1njaA1 ARG 23 HG3 -0.03 0.06 -0.04 -0.04 1.67 1.62 1njaA1 ARG 23 HD2 0.05 0.07 0.01 -0.04 3.22 3.31 1njaA1 ARG 23 HD3 0.06 -0.04 0.02 -0.04 3.22 3.22 1njaA1 THR 24 H -0.01 0.07 -0.10 -0.55 8.28 7.68 1njaA1 THR 24 HA -0.01 0.10 0.26 -0.75 4.39 3.99 1njaA1 THR 24 HB 0.03 0.08 -0.07 -0.04 4.32 4.32 1njaA1 THR 24 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 1njaA1 HIS 25 H -0.12 -0.01 -0.81 -0.55 8.41 6.93 1njaA1 HIS 25 HA 0.03 0.09 0.24 -0.75 4.63 4.23 1njaA1 HIS 25 HB2 0.01 0.35 0.37 -0.04 3.26 3.95 1njaA1 HIS 25 HB3 0.02 -0.09 0.26 -0.04 3.20 3.35 1njaA1 HIS 25 HD2 0.02 -0.11 0.04 -0.04 6.97 6.88 1njaA1 HIS 25 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.64 1njaA1 THR 26 H 0.10 0.05 -0.30 -0.55 8.28 7.57 1njaA1 THR 26 HA 0.10 0.22 0.89 -0.75 4.39 4.85 1njaA1 THR 26 HB 0.05 0.10 -0.06 -0.04 4.32 4.37 1njaA1 THR 26 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1njaA1 GLY 27 H 0.09 0.22 -0.16 -0.55 8.43 8.04 1njaA1 GLY 27 HA2 -0.28 -0.01 0.43 -0.51 4.01 3.63 1njaA1 GLY 27 HA3 -0.26 0.07 0.25 -0.51 4.01 3.57 1njaA1 THR 28 H -0.74 0.64 0.30 -0.55 8.28 7.93 1njaA1 THR 28 HA -0.29 0.15 1.15 -0.75 4.39 4.65 1njaA1 THR 28 HB -0.28 0.01 -0.07 -0.04 4.32 3.94 1njaA1 THR 28 HG23 -0.57 -0.06 -0.26 -0.04 1.22 0.30 1njaA1 TYR 29 H -0.03 0.52 0.32 -0.55 8.29 8.55 1njaA1 TYR 29 HA -0.06 0.30 0.59 -0.75 4.56 4.64 1njaA1 TYR 29 HB2 -0.04 -0.11 0.11 -0.04 3.06 2.98 1njaA1 TYR 29 HB3 -0.03 0.13 -0.10 -0.04 2.98 2.93 1njaA1 TYR 29 HD2 0.02 0.07 -0.29 -0.04 7.15 6.91 1njaA1 TYR 29 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.83 1njaA1 SER 30 H 0.06 0.75 0.26 -0.55 8.46 8.98 1njaA1 SER 30 HA 0.04 0.21 1.08 -0.75 4.49 5.06 1njaA1 SER 30 HB2 0.04 0.10 -0.02 -0.04 3.95 4.02 1njaA1 SER 30 HB3 -0.06 -0.12 -0.25 -0.04 3.93 3.46 1njaA1 ILE 31 H 0.04 0.63 0.39 -0.55 8.25 8.76 1njaA1 ILE 31 HA 0.12 0.16 0.85 -0.75 4.18 4.55 1njaA1 ILE 31 HB 0.04 0.10 0.01 -0.04 1.89 2.00 1njaA1 ILE 31 HG12 -0.09 0.04 0.08 -0.04 1.49 1.48 1njaA1 ILE 31 HG13 -0.05 -0.04 -0.29 -0.04 1.21 0.79 1njaA1 ILE 31 HG23 0.01 0.00 -0.23 -0.04 0.93 0.66 1njaA1 ILE 31 HD13 -0.25 -0.00 -0.12 -0.04 0.88 0.47 1njaA1 PHE 32 H 0.20 0.24 0.18 -0.55 8.34 8.41 1njaA1 PHE 32 HA 0.04 0.35 1.04 -0.75 4.62 5.29 1njaA1 PHE 32 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 1njaA1 PHE 32 HB3 0.02 -0.01 0.15 -0.04 3.06 3.19 1njaA1 PHE 32 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 1njaA1 PHE 32 HE2 0.05 -0.04 -0.02 -0.04 7.38 7.33 1njaA1 PHE 32 HZ 0.06 -0.02 -0.00 -0.04 7.32 7.31 1njaA1 GLY 33 H -0.32 0.50 0.16 -0.55 8.43 8.22 1njaA1 GLY 33 HA2 -0.26 0.13 0.53 -0.51 4.01 3.89 1njaA1 GLY 33 HA3 -0.22 0.07 0.60 -0.51 4.01 3.95 1njaA1 HIS 34 H 0.04 0.35 0.31 -0.55 8.41 8.56 1njaA1 HIS 34 HA -0.03 0.13 0.50 -0.75 4.63 4.48 1njaA1 HIS 34 HB2 -0.08 0.12 -0.29 -0.04 3.26 2.98 1njaA1 HIS 34 HB3 0.02 -0.11 -0.12 -0.04 3.20 2.94 1njaA1 HIS 34 HD2 0.02 -0.05 -0.28 -0.04 6.97 6.62 1njaA1 HIS 34 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.63 1njaA1 GLN 35 H -0.67 0.34 0.20 -0.55 8.47 7.79 1njaA1 GLN 35 HA -0.04 0.37 0.97 -0.75 4.36 4.91 1njaA1 GLN 35 HB2 -0.10 -0.01 -0.20 -0.04 2.15 1.80 1njaA1 GLN 35 HB3 -0.17 -0.00 0.02 -0.04 2.02 1.82 1njaA1 GLN 35 HG2 -0.14 -0.01 -0.22 -0.04 2.40 1.99 1njaA1 GLN 35 HG3 -0.11 -0.00 -0.13 -0.04 2.39 2.11 1njaA1 GLN 35 HE21 -0.09 0.01 -0.09 -0.04 6.97 6.75 1njaA1 GLN 35 HE22 -0.12 -0.01 -0.14 -0.04 7.69 7.38 1njaA1 MET 36 H -0.08 0.49 0.30 -0.55 8.47 8.64 1njaA1 MET 36 HA -0.19 0.13 0.67 -0.75 4.52 4.37 1njaA1 MET 36 HB2 -0.23 0.01 0.07 -0.04 2.15 1.97 1njaA1 MET 36 HB3 0.05 0.07 -0.10 -0.04 2.03 2.01 1njaA1 MET 36 HG2 0.22 0.05 0.04 -0.04 2.63 2.89 1njaA1 MET 36 HG3 -0.12 -0.00 -0.17 -0.04 2.56 2.23 1njaA1 MET 36 HE3 0.64 -0.02 -0.13 -0.04 2.10 2.56 1njaA1 ARG 37 H -0.31 0.22 0.20 -0.55 8.46 8.01 1njaA1 ARG 37 HA -0.31 0.35 1.32 -0.75 4.34 4.94 1njaA1 ARG 37 HB2 -0.11 0.01 -0.04 -0.04 1.90 1.72 1njaA1 ARG 37 HB3 -0.16 -0.03 -0.06 -0.04 1.80 1.51 1njaA1 ARG 37 HG2 -0.16 -0.05 0.02 -0.04 1.67 1.44 1njaA1 ARG 37 HG3 -0.14 0.02 0.00 -0.04 1.67 1.51 1njaA1 ARG 37 HD2 -0.08 0.02 -0.06 -0.04 3.22 3.06 1njaA1 ARG 37 HD3 -0.07 0.00 -0.10 -0.04 3.22 3.01 1njaA1 PHE 38 H 0.08 0.67 0.43 -0.55 8.34 8.96 1njaA1 PHE 38 HA 0.03 0.20 0.98 -0.75 4.62 5.07 1njaA1 PHE 38 HB2 0.12 -0.04 0.18 -0.04 3.15 3.36 1njaA1 PHE 38 HB3 0.06 0.05 0.00 -0.04 3.06 3.12 1njaA1 PHE 38 HD2 -0.01 0.15 -0.00 -0.04 7.28 7.38 1njaA1 PHE 38 HE2 0.11 -0.05 -0.07 -0.04 7.38 7.33 1njaA1 PHE 38 HZ 0.22 -0.06 -0.12 -0.04 7.32 7.32 1njaA1 ASP 39 H 0.13 0.22 0.12 -0.55 8.40 8.32 1njaA1 ASP 39 HA 0.09 0.11 0.64 -0.75 4.63 4.71 1njaA1 ASP 39 HB2 0.05 0.03 0.08 -0.04 2.71 2.82 1njaA1 ASP 39 HB3 0.08 0.01 0.24 -0.04 2.70 2.98 1njaA1 LEU 40 H 0.10 0.40 0.39 -0.55 8.37 8.72 1njaA1 LEU 40 HA 0.11 0.12 0.31 -0.75 4.35 4.14 1njaA1 LEU 40 HB2 0.02 0.33 0.06 -0.04 1.64 2.01 1njaA1 LEU 40 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 1njaA1 LEU 40 HG -0.03 -0.00 0.07 -0.04 1.64 1.63 1njaA1 LEU 40 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.96 1njaA1 LEU 40 HD23 -0.19 -0.00 -0.09 -0.04 0.89 0.57 1njaA1 SER 41 H 0.09 0.02 -0.66 -0.55 8.46 7.37 1njaA1 SER 41 HA 0.12 0.14 0.65 -0.75 4.49 4.64 1njaA1 SER 41 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 1njaA1 SER 41 HB3 0.08 0.12 0.07 -0.04 3.93 4.16 1njaA1 LYS 42 H 0.10 0.54 0.00 -0.55 8.42 8.51 1njaA1 LYS 42 HA 0.07 0.15 0.82 -0.75 4.32 4.60 1njaA1 LYS 42 HB2 0.09 0.16 0.18 -0.04 1.87 2.25 1njaA1 LYS 42 HB3 0.08 -0.07 0.05 -0.04 1.79 1.80 1njaA1 LYS 42 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 1njaA1 LYS 42 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 1njaA1 LYS 42 HD2 0.06 0.16 -0.46 -0.04 1.69 1.41 1njaA1 LYS 42 HD3 0.06 -0.06 -0.12 -0.04 1.68 1.52 1njaA1 LYS 42 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1njaA1 LYS 42 HE3 0.04 0.01 -0.03 -0.04 2.99 2.98 1njaA1 GLY 43 H 0.13 0.27 -0.12 -0.55 8.43 8.15 1njaA1 GLY 43 HA2 0.11 0.06 0.26 -0.51 4.01 3.92 1njaA1 GLY 43 HA3 0.09 0.10 0.48 -0.51 4.01 4.18 1njaA1 PHE 44 H 0.17 0.79 0.16 -0.55 8.34 8.91 1njaA1 PHE 44 HA 0.06 0.21 0.85 -0.75 4.62 4.98 1njaA1 PHE 44 HB2 -0.06 -0.02 -0.08 -0.04 3.15 2.94 1njaA1 PHE 44 HB3 -0.14 -0.03 -0.04 -0.04 3.06 2.81 1njaA1 PHE 44 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.11 1njaA1 PHE 44 HE2 0.22 0.01 -0.31 -0.04 7.38 7.26 1njaA1 PHE 44 HZ 0.12 0.07 -0.08 -0.04 7.32 7.39 1njaA1 PRO 45 HA -0.17 0.07 0.16 -0.51 4.44 3.99 1njaA1 PRO 45 HB2 -0.69 -0.03 0.07 -0.04 2.28 1.59 1njaA1 PRO 45 HB3 -0.44 0.02 -0.03 -0.04 2.02 1.53 1njaA1 PRO 45 HG2 -0.76 0.02 -0.13 -0.04 2.03 1.11 1njaA1 PRO 45 HG3 -0.42 0.03 0.00 -0.04 2.03 1.60 1njaA1 PRO 45 HD2 -1.20 0.08 0.11 -0.04 3.68 2.63 1njaA1 PRO 45 HD3 -0.24 0.24 0.13 -0.04 3.65 3.75 1njaA1 LEU 46 H -0.10 0.74 -0.04 -0.55 8.37 8.42 1njaA1 LEU 46 HA -0.16 0.05 0.67 -0.75 4.35 4.16 1njaA1 LEU 46 HB2 0.03 -0.06 -0.07 -0.04 1.64 1.50 1njaA1 LEU 46 HB3 -0.23 0.07 0.11 -0.04 1.64 1.54 1njaA1 LEU 46 HG -0.34 0.12 -0.07 -0.04 1.64 1.31 1njaA1 LEU 46 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 1njaA1 LEU 46 HD23 -0.94 -0.01 -0.01 -0.04 0.89 -0.10 1njaA1 LEU 47 H -0.11 0.13 0.09 -0.55 8.37 7.93 1njaA1 LEU 47 HA 0.02 -0.07 0.37 -0.75 4.35 3.92 1njaA1 LEU 47 HB2 -0.12 -0.01 0.13 -0.04 1.64 1.60 1njaA1 LEU 47 HB3 -0.02 0.07 -0.05 -0.04 1.64 1.60 1njaA1 LEU 47 HG -0.09 -0.05 -0.00 -0.04 1.64 1.46 1njaA1 LEU 47 HD13 -0.26 0.00 -0.01 -0.04 0.93 0.62 1njaA1 LEU 47 HD23 -0.52 0.00 -0.04 -0.04 0.89 0.29 1njaA1 THR 48 H 0.10 0.05 0.19 -0.55 8.28 8.07 1njaA1 THR 48 HA 0.10 0.24 0.82 -0.75 4.39 4.79 1njaA1 THR 48 HB 0.05 0.16 0.08 -0.04 4.32 4.56 1njaA1 THR 48 HG23 0.14 0.05 -0.10 -0.04 1.22 1.28 1njaA1 THR 49 H 0.08 0.01 -0.01 -0.55 8.28 7.81 1njaA1 THR 49 HA -0.04 0.16 0.52 -0.75 4.39 4.28 1njaA1 THR 49 HB -0.09 0.12 0.09 -0.04 4.32 4.39 1njaA1 THR 49 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 1njaA1 LYS 50 H 0.08 0.13 -0.78 -0.55 8.42 7.30 1njaA1 LYS 50 HA 0.08 0.35 0.37 -0.75 4.32 4.37 1njaA1 LYS 50 HB2 0.07 0.09 -0.30 -0.04 1.87 1.69 1njaA1 LYS 50 HB3 0.01 -0.10 -0.16 -0.04 1.79 1.49 1njaA1 LYS 50 HG2 0.03 0.10 -0.16 -0.04 1.46 1.39 1njaA1 LYS 50 HG3 0.09 -0.00 0.05 -0.04 1.46 1.55 1njaA1 LYS 50 HD2 -0.04 0.02 0.00 -0.04 1.69 1.62 1njaA1 LYS 50 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 1njaA1 LYS 50 HE2 -0.11 -0.07 -0.11 -0.04 2.99 2.65 1njaA1 LYS 50 HE3 -0.10 0.04 -0.14 -0.04 2.99 2.75 1njaA1 LYS 51 H 0.07 0.33 -0.25 -0.55 8.42 8.01 1njaA1 LYS 51 HA 0.12 0.07 0.39 -0.75 4.32 4.14 1njaA1 LYS 51 HB2 0.04 0.22 -0.10 -0.04 1.87 1.99 1njaA1 LYS 51 HB3 0.06 -0.15 0.02 -0.04 1.79 1.67 1njaA1 LYS 51 HG2 0.10 -0.06 -0.31 -0.04 1.46 1.15 1njaA1 LYS 51 HG3 0.08 0.07 -0.06 -0.04 1.46 1.51 1njaA1 LYS 51 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1njaA1 LYS 51 HD3 0.05 -0.07 -0.07 -0.04 1.68 1.55 1njaA1 LYS 51 HE2 0.07 -0.06 -0.07 -0.04 2.99 2.88 1njaA1 LYS 51 HE3 0.04 0.07 -0.04 -0.04 2.99 3.02 1njaA1 VAL 52 H 0.21 0.25 0.20 -0.55 8.24 8.35 1njaA1 VAL 52 HA -0.11 0.20 0.84 -0.75 4.13 4.31 1njaA1 VAL 52 HB -0.12 -0.02 0.09 -0.04 2.12 2.03 1njaA1 VAL 52 HG13 -0.60 -0.02 -0.18 -0.04 0.97 0.13 1njaA1 VAL 52 HG23 -0.11 0.09 -0.13 -0.04 0.95 0.76 1njaA1 PRO 53 HA 0.05 0.10 0.63 -0.51 4.44 4.71 1njaA1 PRO 53 HB2 0.07 -0.13 0.11 -0.04 2.28 2.29 1njaA1 PRO 53 HB3 0.07 0.11 0.08 -0.04 2.02 2.24 1njaA1 PRO 53 HG2 0.12 -0.04 0.15 -0.04 2.03 2.21 1njaA1 PRO 53 HG3 0.22 0.08 0.09 -0.04 2.03 2.37 1njaA1 PRO 53 HD2 -0.19 0.13 0.21 -0.04 3.68 3.79 1njaA1 PRO 53 HD3 0.04 0.23 0.07 -0.04 3.65 3.94 1njaA1 PHE 54 H 0.10 0.38 0.26 -0.55 8.34 8.53 1njaA1 PHE 54 HA -0.13 0.06 0.28 -0.75 4.62 4.07 1njaA1 PHE 54 HB2 -0.21 0.14 0.13 -0.04 3.15 3.17 1njaA1 PHE 54 HB3 -0.11 0.00 0.12 -0.04 3.06 3.03 1njaA1 PHE 54 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.08 1njaA1 PHE 54 HE2 -0.07 0.04 -0.17 -0.04 7.38 7.14 1njaA1 PHE 54 HZ -0.39 0.04 -0.14 -0.04 7.32 6.78 1njaA1 GLY 55 H 0.08 0.16 -0.10 -0.55 8.43 8.02 1njaA1 GLY 55 HA2 -0.08 0.08 0.36 -0.51 4.01 3.85 1njaA1 GLY 55 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 1njaA1 LEU 56 H 0.01 0.25 -0.38 -0.55 8.37 7.70 1njaA1 LEU 56 HA -0.00 0.09 0.55 -0.75 4.35 4.23 1njaA1 LEU 56 HB2 0.19 0.21 0.10 -0.04 1.64 2.10 1njaA1 LEU 56 HB3 0.16 -0.08 0.02 -0.04 1.64 1.70 1njaA1 LEU 56 HG 0.08 -0.01 0.02 -0.04 1.64 1.69 1njaA1 LEU 56 HD13 0.15 -0.01 0.04 -0.04 0.93 1.07 1njaA1 LEU 56 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1njaA1 ILE 57 H -0.09 0.32 -0.16 -0.55 8.25 7.77 1njaA1 ILE 57 HA 0.05 0.00 0.45 -0.75 4.18 3.92 1njaA1 ILE 57 HB -0.33 0.18 0.23 -0.04 1.89 1.93 1njaA1 ILE 57 HG12 0.09 -0.05 0.02 -0.04 1.49 1.52 1njaA1 ILE 57 HG13 -0.13 0.07 -0.02 -0.04 1.21 1.08 1njaA1 ILE 57 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.56 1njaA1 ILE 57 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.53 1njaA1 LYS 58 H -0.45 0.58 -0.01 -0.55 8.42 7.98 1njaA1 LYS 58 HA -0.23 0.05 0.39 -0.75 4.32 3.78 1njaA1 LYS 58 HB2 -0.18 0.00 -0.07 -0.04 1.87 1.58 1njaA1 LYS 58 HB3 -0.49 0.01 -0.01 -0.04 1.79 1.26 1njaA1 LYS 58 HG2 -0.64 0.10 -0.06 -0.04 1.46 0.82 1njaA1 LYS 58 HG3 -0.21 0.05 0.07 -0.04 1.46 1.33 1njaA1 LYS 58 HD2 -0.08 0.00 -0.03 -0.04 1.69 1.54 1njaA1 LYS 58 HD3 -0.17 -0.01 -0.09 -0.04 1.68 1.37 1njaA1 LYS 58 HE2 0.11 -0.09 -0.11 -0.04 2.99 2.86 1njaA1 LYS 58 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.87 1njaA1 SER 59 H -0.14 0.53 -0.09 -0.55 8.46 8.22 1njaA1 SER 59 HA -0.14 0.03 0.38 -0.75 4.49 4.00 1njaA1 SER 59 HB2 -0.28 -0.02 0.08 -0.04 3.95 3.68 1njaA1 SER 59 HB3 -0.14 0.05 0.17 -0.04 3.93 3.97 1njaA1 GLU 60 H -0.09 0.41 -0.44 -0.55 8.60 7.93 1njaA1 GLU 60 HA -0.05 -0.00 0.40 -0.75 4.29 3.89 1njaA1 GLU 60 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1njaA1 GLU 60 HB3 -0.07 0.18 0.11 -0.04 1.99 2.18 1njaA1 GLU 60 HG2 -0.61 -0.04 -0.10 -0.04 2.34 1.55 1njaA1 GLU 60 HG3 0.37 -0.08 -0.01 -0.04 2.34 2.58 1njaA1 LEU 61 H -0.16 0.43 -0.14 -0.55 8.37 7.95 1njaA1 LEU 61 HA -0.27 -0.02 0.46 -0.75 4.35 3.77 1njaA1 LEU 61 HB2 -0.10 0.05 0.10 -0.04 1.64 1.64 1njaA1 LEU 61 HB3 -0.09 0.08 0.13 -0.04 1.64 1.72 1njaA1 LEU 61 HG 0.07 -0.01 -0.23 -0.04 1.64 1.43 1njaA1 LEU 61 HD13 0.18 -0.02 0.00 -0.04 0.93 1.05 1njaA1 LEU 61 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 1njaA1 LEU 62 H -0.07 0.71 -0.07 -0.55 8.37 8.39 1njaA1 LEU 62 HA -0.08 0.05 0.32 -0.75 4.35 3.89 1njaA1 LEU 62 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 1njaA1 LEU 62 HB3 -0.20 0.04 -0.07 -0.04 1.64 1.36 1njaA1 LEU 62 HG 0.11 0.10 -0.19 -0.04 1.64 1.62 1njaA1 LEU 62 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 1njaA1 LEU 62 HD23 -0.01 0.07 -0.23 -0.04 0.89 0.68 1njaA1 TRP 63 H 0.03 0.36 -0.48 -0.55 7.97 7.32 1njaA1 TRP 63 HA -0.73 0.00 0.35 -0.75 4.62 3.49 1njaA1 TRP 63 HB2 -0.00 0.12 0.08 -0.04 3.23 3.38 1njaA1 TRP 63 HB3 -0.33 0.24 0.13 -0.04 3.23 3.23 1njaA1 TRP 63 HD1 -0.37 -0.00 -0.04 -0.04 7.22 6.76 1njaA1 TRP 63 HE1 -0.04 0.07 -0.14 -0.04 10.20 10.04 1njaA1 TRP 63 HE3 -0.41 0.13 -0.03 -0.04 7.59 7.24 1njaA1 TRP 63 HZ2 -0.18 -0.01 -0.78 -0.04 7.44 6.43 1njaA1 TRP 63 HZ3 -1.17 -0.04 -0.07 -0.04 7.13 5.81 1njaA1 TRP 63 HH2 -0.83 0.00 -0.12 -0.04 7.19 6.20 1njaA1 PHE 64 H -0.15 0.40 -0.26 -0.55 8.34 7.77 1njaA1 PHE 64 HA -0.57 -0.05 0.35 -0.75 4.62 3.60 1njaA1 PHE 64 HB2 -0.10 0.23 0.17 -0.04 3.15 3.40 1njaA1 PHE 64 HB3 -0.67 -0.05 -0.10 -0.04 3.06 2.19 1njaA1 PHE 64 HD2 -0.52 0.01 -0.07 -0.04 7.28 6.66 1njaA1 PHE 64 HE2 -0.06 -0.04 -0.05 -0.04 7.38 7.19 1njaA1 PHE 64 HZ 0.65 -0.04 -0.03 -0.04 7.32 7.86 1njaA1 LEU 65 H 0.13 0.58 -0.07 -0.55 8.37 8.46 1njaA1 LEU 65 HA 0.35 -0.03 0.35 -0.75 4.35 4.27 1njaA1 LEU 65 HB2 0.15 0.15 0.04 -0.04 1.64 1.93 1njaA1 LEU 65 HB3 0.44 -0.05 -0.02 -0.04 1.64 1.98 1njaA1 LEU 65 HG 0.23 0.16 -0.06 -0.04 1.64 1.92 1njaA1 LEU 65 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1njaA1 LEU 65 HD23 0.42 -0.04 -0.08 -0.04 0.89 1.15 1njaA1 HIS 66 H -0.10 0.31 -0.57 -0.55 8.41 7.51 1njaA1 HIS 66 HA -0.11 0.15 0.74 -0.75 4.63 4.65 1njaA1 HIS 66 HB2 -0.27 -0.01 0.09 -0.04 3.26 3.04 1njaA1 HIS 66 HB3 -0.16 -0.08 0.12 -0.04 3.20 3.03 1njaA1 HIS 66 HD2 0.07 -0.04 -0.24 -0.04 6.97 6.71 1njaA1 HIS 66 HE1 0.07 -0.09 -0.05 -0.04 7.75 7.64 1njaA1 GLY 67 H -0.08 0.54 -0.24 -0.55 8.43 8.10 1njaA1 GLY 67 HA2 -0.14 0.14 0.31 -0.51 4.01 3.81 1njaA1 GLY 67 HA3 -0.11 0.04 0.35 -0.51 4.01 3.78 1njaA1 ASP 68 H -0.33 0.27 -0.25 -0.55 8.40 7.55 1njaA1 ASP 68 HA -0.20 0.07 0.45 -0.75 4.63 4.20 1njaA1 ASP 68 HB2 -0.19 0.09 0.01 -0.04 2.71 2.58 1njaA1 ASP 68 HB3 -0.65 0.04 0.03 -0.04 2.70 2.07 1njaA1 THR 69 H -0.11 0.05 0.19 -0.55 8.28 7.87 1njaA1 THR 69 HA -0.68 0.15 0.75 -0.75 4.39 3.86 1njaA1 THR 69 HB -0.17 -0.14 0.15 -0.04 4.32 4.11 1njaA1 THR 69 HG23 -0.31 0.07 -0.18 -0.04 1.22 0.75 1njaA1 ASN 70 H 0.25 0.03 0.13 -0.55 8.53 8.39 1njaA1 ASN 70 HA 0.20 0.33 0.78 -0.75 4.76 5.31 1njaA1 ASN 70 HB2 0.11 0.05 0.04 -0.04 2.88 3.04 1njaA1 ASN 70 HB3 0.21 -0.05 0.04 -0.04 2.79 2.95 1njaA1 ASN 70 HD21 0.03 0.05 -0.36 -0.04 7.03 6.71 1njaA1 ASN 70 HD22 0.05 0.03 -0.13 -0.04 7.74 7.65 1njaA1 ILE 71 H 0.16 0.77 0.27 -0.55 8.25 8.90 1njaA1 ILE 71 HA -0.19 0.02 0.36 -0.75 4.18 3.61 1njaA1 ILE 71 HB 0.12 0.06 0.18 -0.04 1.89 2.21 1njaA1 ILE 71 HG12 0.21 0.24 0.09 -0.04 1.49 1.98 1njaA1 ILE 71 HG13 0.28 0.01 -0.03 -0.04 1.21 1.43 1njaA1 ILE 71 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1njaA1 ILE 71 HD13 -0.01 -0.04 -0.14 -0.04 0.88 0.66 1njaA1 ARG 72 H 0.06 0.09 -0.29 -0.55 8.46 7.77 1njaA1 ARG 72 HA -0.05 0.06 0.16 -0.75 4.34 3.76 1njaA1 ARG 72 HB2 -0.01 0.07 -0.02 -0.04 1.90 1.90 1njaA1 ARG 72 HB3 0.07 -0.05 -0.03 -0.04 1.80 1.75 1njaA1 ARG 72 HG2 0.00 -0.02 -0.38 -0.04 1.67 1.24 1njaA1 ARG 72 HG3 -0.08 0.02 -0.05 -0.04 1.67 1.52 1njaA1 ARG 72 HD2 0.03 -0.06 -0.09 -0.04 3.22 3.07 1njaA1 ARG 72 HD3 -0.03 0.05 -0.06 -0.04 3.22 3.14 1njaA1 PHE 73 H 0.22 0.19 -0.31 -0.55 8.34 7.89 1njaA1 PHE 73 HA 0.05 0.09 0.32 -0.75 4.62 4.33 1njaA1 PHE 73 HB2 0.18 -0.01 0.04 -0.04 3.15 3.32 1njaA1 PHE 73 HB3 0.08 0.05 0.02 -0.04 3.06 3.17 1njaA1 PHE 73 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 1njaA1 PHE 73 HE2 0.01 0.10 -0.04 -0.04 7.38 7.40 1njaA1 PHE 73 HZ -0.18 -0.01 -0.08 -0.04 7.32 7.01 1njaA1 LEU 74 H -0.24 0.22 -0.22 -0.55 8.37 7.58 1njaA1 LEU 74 HA -0.31 0.07 0.42 -0.75 4.35 3.78 1njaA1 LEU 74 HB2 -0.38 0.12 0.11 -0.04 1.64 1.45 1njaA1 LEU 74 HB3 -0.29 -0.01 -0.04 -0.04 1.64 1.27 1njaA1 LEU 74 HG -1.32 0.02 -0.05 -0.04 1.64 0.25 1njaA1 LEU 74 HD13 -1.02 -0.04 -0.09 -0.04 0.93 -0.26 1njaA1 LEU 74 HD23 -0.28 -0.00 -0.14 -0.04 0.89 0.43 1njaA1 LEU 75 H -0.19 0.43 -0.13 -0.55 8.37 7.93 1njaA1 LEU 75 HA -0.34 0.04 0.30 -0.75 4.35 3.60 1njaA1 LEU 75 HB2 -0.13 0.15 0.11 -0.04 1.64 1.73 1njaA1 LEU 75 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 1njaA1 LEU 75 HG -0.11 0.08 -0.03 -0.04 1.64 1.54 1njaA1 LEU 75 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 1njaA1 LEU 75 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.70 1njaA1 GLN 76 H -0.18 0.46 -0.23 -0.55 8.47 7.98 1njaA1 GLN 76 HA -0.18 0.06 0.47 -0.75 4.36 3.95 1njaA1 GLN 76 HB2 -0.24 -0.04 0.16 -0.04 2.15 1.99 1njaA1 GLN 76 HB3 -0.16 -0.00 0.09 -0.04 2.02 1.91 1njaA1 GLN 76 HG2 -0.19 0.17 0.10 -0.04 2.40 2.44 1njaA1 GLN 76 HG3 -0.31 -0.02 -0.04 -0.04 2.39 1.97 1njaA1 GLN 76 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 1njaA1 GLN 76 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1njaA1 HIS 77 H -0.19 0.43 -0.90 -0.55 8.41 7.20 1njaA1 HIS 77 HA -0.19 0.13 0.84 -0.75 4.63 4.65 1njaA1 HIS 77 HB2 -0.40 0.09 0.19 -0.04 3.26 3.10 1njaA1 HIS 77 HB3 -0.23 -0.13 0.22 -0.04 3.20 3.02 1njaA1 HIS 77 HD2 -0.15 -0.06 0.07 -0.04 6.97 6.79 1njaA1 HIS 77 HE1 -0.52 -0.03 -0.03 -0.04 7.75 7.13 1njaA1 ARG 78 H -0.17 0.50 -0.16 -0.55 8.46 8.08 1njaA1 ARG 78 HA -0.16 0.07 0.27 -0.75 4.34 3.77 1njaA1 ARG 78 HB2 -0.04 0.07 -0.37 -0.04 1.90 1.52 1njaA1 ARG 78 HB3 0.02 -0.08 0.16 -0.04 1.80 1.86 1njaA1 ARG 78 HG2 0.02 -0.05 0.00 -0.04 1.67 1.60 1njaA1 ARG 78 HG3 -0.01 0.07 0.03 -0.04 1.67 1.72 1njaA1 ARG 78 HD2 -0.05 -0.01 -0.16 -0.04 3.22 2.96 1njaA1 ARG 78 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 1njaA1 ASN 79 H -0.23 0.50 -0.53 -0.55 8.53 7.72 1njaA1 ASN 79 HA -0.06 0.06 0.64 -0.75 4.76 4.64 1njaA1 ASN 79 HB2 -0.10 0.17 0.01 -0.04 2.88 2.92 1njaA1 ASN 79 HB3 -0.18 -0.06 0.04 -0.04 2.79 2.55 1njaA1 ASN 79 HD21 0.02 0.09 0.08 -0.04 7.03 7.18 1njaA1 ASN 79 HD22 -0.06 0.02 0.06 -0.04 7.74 7.72 1njaA1 HIS 80 H 0.07 0.22 0.13 -0.55 8.41 8.28 1njaA1 HIS 80 HA 0.00 0.21 0.85 -0.75 4.63 4.94 1njaA1 HIS 80 HB2 -0.03 0.05 0.04 -0.04 3.26 3.28 1njaA1 HIS 80 HB3 -0.03 -0.07 0.14 -0.04 3.20 3.19 1njaA1 HIS 80 HD2 -0.03 0.15 -0.14 -0.04 6.97 6.91 1njaA1 HIS 80 HE1 -0.05 0.03 -0.09 -0.04 7.75 7.59 1njaA1 ILE 81 H 0.04 0.14 -0.09 -0.55 8.25 7.79 1njaA1 ILE 81 HA -0.05 0.10 0.32 -0.75 4.18 3.79 1njaA1 ILE 81 HB 0.10 -0.00 0.04 -0.04 1.89 1.98 1njaA1 ILE 81 HG12 -0.12 0.05 0.04 -0.04 1.49 1.43 1njaA1 ILE 81 HG13 0.01 -0.11 0.09 -0.04 1.21 1.15 1njaA1 ILE 81 HG23 -0.49 0.02 -0.11 -0.04 0.93 0.31 1njaA1 ILE 81 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 1njaA1 TRP 82 H 0.31 0.09 -0.36 -0.55 7.97 7.46 1njaA1 TRP 82 HA 0.37 0.26 0.99 -0.75 4.62 5.48 1njaA1 TRP 82 HB2 -0.02 0.03 -0.05 -0.04 3.23 3.16 1njaA1 TRP 82 HB3 0.30 0.01 0.11 -0.04 3.23 3.61 1njaA1 TRP 82 HD1 -0.14 -0.05 -0.13 -0.04 7.22 6.86 1njaA1 TRP 82 HE1 0.26 0.03 -0.07 -0.04 10.20 10.38 1njaA1 TRP 82 HE3 0.07 -0.03 0.02 -0.04 7.59 7.61 1njaA1 TRP 82 HZ2 0.69 0.00 -0.02 -0.04 7.44 8.06 1njaA1 TRP 82 HZ3 -0.38 0.06 0.01 -0.04 7.13 6.79 1njaA1 TRP 82 HH2 0.14 -0.02 0.02 -0.04 7.19 7.29 1njaA1 ASP 83 H 0.21 0.41 -0.21 -0.55 8.40 8.26 1njaA1 ASP 83 HA 0.29 0.06 0.33 -0.75 4.63 4.57 1njaA1 ASP 83 HB2 0.08 0.09 0.10 -0.04 2.71 2.94 1njaA1 ASP 83 HB3 0.09 0.01 -0.04 -0.04 2.70 2.70 1njaA1 GLU 84 H 0.09 0.20 -0.21 -0.55 8.60 8.13 1njaA1 GLU 84 HA 0.16 0.04 0.29 -0.75 4.29 4.02 1njaA1 GLU 84 HB2 -0.36 0.02 -0.01 -0.04 2.09 1.70 1njaA1 GLU 84 HB3 -0.14 0.01 -0.06 -0.04 1.99 1.76 1njaA1 GLU 84 HG2 0.17 -0.00 -0.01 -0.04 2.34 2.45 1njaA1 GLU 84 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1njaA1 TRP 85 H 0.26 0.21 -0.28 -0.55 7.97 7.62 1njaA1 TRP 85 HA 0.21 0.05 0.46 -0.75 4.62 4.58 1njaA1 TRP 85 HB2 0.36 0.11 0.09 -0.04 3.23 3.74 1njaA1 TRP 85 HB3 0.25 0.05 0.03 -0.04 3.23 3.52 1njaA1 TRP 85 HD1 0.38 0.00 0.07 -0.04 7.22 7.64 1njaA1 TRP 85 HE1 -0.14 0.02 0.01 -0.04 10.20 10.05 1njaA1 TRP 85 HE3 0.14 0.03 0.03 -0.04 7.59 7.75 1njaA1 TRP 85 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1njaA1 TRP 85 HZ3 0.07 0.05 -0.08 -0.04 7.13 7.13 1njaA1 TRP 85 HH2 0.05 0.06 -0.11 -0.04 7.19 7.15 1njaA1 ALA 86 H 0.43 0.27 -0.13 -0.55 8.40 8.43 1njaA1 ALA 86 HA 0.34 0.16 0.48 -0.75 4.34 4.57 1njaA1 ALA 86 HB3 0.53 0.04 0.11 -0.04 1.41 2.04 1njaA1 PHE 87 H 0.13 0.57 -0.04 -0.55 8.34 8.44 1njaA1 PHE 87 HA -0.79 -0.00 0.30 -0.75 4.62 3.38 1njaA1 PHE 87 HB2 -0.31 0.03 0.01 -0.04 3.15 2.84 1njaA1 PHE 87 HB3 -0.20 0.08 0.04 -0.04 3.06 2.94 1njaA1 PHE 87 HD2 -1.11 -0.00 -0.07 -0.04 7.28 6.05 1njaA1 PHE 87 HE2 -0.17 0.03 -0.16 -0.04 7.38 7.04 1njaA1 PHE 87 HZ -0.14 -0.02 -0.11 -0.04 7.32 7.00 1njaA1 GLU 88 H 0.23 0.52 -0.26 -0.55 8.60 8.55 1njaA1 GLU 88 HA 0.21 -0.07 0.36 -0.75 4.29 4.04 1njaA1 GLU 88 HB2 0.18 -0.04 0.14 -0.04 2.09 2.34 1njaA1 GLU 88 HB3 0.24 0.26 0.21 -0.04 1.99 2.66 1njaA1 GLU 88 HG2 0.12 0.07 -0.26 -0.04 2.34 2.23 1njaA1 GLU 88 HG3 0.08 -0.10 0.02 -0.04 2.34 2.29 1njaA1 LYS 89 H 0.17 0.38 -0.11 -0.55 8.42 8.31 1njaA1 LYS 89 HA 0.10 0.03 0.36 -0.75 4.32 4.07 1njaA1 LYS 89 HB2 0.25 0.13 0.17 -0.04 1.87 2.39 1njaA1 LYS 89 HB3 0.22 -0.02 0.02 -0.04 1.79 1.97 1njaA1 LYS 89 HG2 0.21 0.04 0.14 -0.04 1.46 1.81 1njaA1 LYS 89 HG3 0.18 0.04 0.08 -0.04 1.46 1.72 1njaA1 LYS 89 HD2 0.11 0.01 0.06 -0.04 1.69 1.82 1njaA1 LYS 89 HD3 0.12 -0.03 0.04 -0.04 1.68 1.76 1njaA1 LYS 89 HE2 0.10 0.04 0.05 -0.04 2.99 3.14 1njaA1 LYS 89 HE3 0.08 -0.01 0.04 -0.04 2.99 3.06 1njaA1 TRP 90 H 0.17 0.45 -0.16 -0.55 7.97 7.88 1njaA1 TRP 90 HA -0.28 -0.02 0.34 -0.75 4.62 3.90 1njaA1 TRP 90 HB2 -0.24 -0.05 0.04 -0.04 3.23 2.93 1njaA1 TRP 90 HB3 -0.51 0.10 0.13 -0.04 3.23 2.91 1njaA1 TRP 90 HD1 -1.00 -0.04 -0.02 -0.04 7.22 6.12 1njaA1 TRP 90 HE1 -0.10 -0.03 -0.07 -0.04 10.20 9.96 1njaA1 TRP 90 HE3 -1.40 0.03 -0.02 -0.04 7.59 6.16 1njaA1 TRP 90 HZ2 0.27 0.01 -0.06 -0.04 7.44 7.62 1njaA1 TRP 90 HZ3 -0.00 -0.06 -0.09 -0.04 7.13 6.94 1njaA1 TRP 90 HH2 0.12 0.06 -0.19 -0.04 7.19 7.13 1njaA1 VAL 91 H -0.64 0.77 -0.02 -0.55 8.24 7.80 1njaA1 VAL 91 HA -1.53 -0.03 0.43 -0.75 4.13 2.25 1njaA1 VAL 91 HB -0.60 0.09 0.09 -0.04 2.12 1.66 1njaA1 VAL 91 HG13 -0.28 0.04 -0.20 -0.04 0.97 0.49 1njaA1 VAL 91 HG23 -1.89 -0.03 0.00 -0.04 0.95 -1.02 1njaA1 LYS 92 H -0.19 0.55 -0.18 -0.55 8.42 8.06 1njaA1 LYS 92 HA -0.06 0.06 0.72 -0.75 4.32 4.28 1njaA1 LYS 92 HB2 -0.03 -0.08 0.12 -0.04 1.87 1.84 1njaA1 LYS 92 HB3 -0.01 0.06 0.23 -0.04 1.79 2.03 1njaA1 LYS 92 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1njaA1 LYS 92 HG3 0.00 -0.08 0.05 -0.04 1.46 1.39 1njaA1 LYS 92 HD2 0.01 -0.03 0.06 -0.04 1.69 1.70 1njaA1 LYS 92 HD3 0.00 0.08 0.04 -0.04 1.68 1.76 1njaA1 LYS 92 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1njaA1 LYS 92 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1njaA1 SER 93 H -0.16 0.52 -0.39 -0.55 8.46 7.89 1njaA1 SER 93 HA 0.02 -0.01 0.49 -0.75 4.49 4.24 1njaA1 SER 93 HB2 0.10 0.39 -0.12 -0.04 3.95 4.27 1njaA1 SER 93 HB3 0.03 0.07 -0.01 -0.04 3.93 3.97 1njaA1 ASP 94 H 0.06 0.12 0.12 -0.55 8.40 8.14 1njaA1 ASP 94 HA 0.05 0.05 0.33 -0.75 4.63 4.31 1njaA1 ASP 94 HB2 0.11 -0.08 0.14 -0.04 2.71 2.84 1njaA1 ASP 94 HB3 0.08 0.03 -0.02 -0.04 2.70 2.76 1njaA1 GLU 95 H 0.13 0.03 -0.11 -0.55 8.60 8.10 1njaA1 GLU 95 HA -0.17 0.02 0.30 -0.75 4.29 3.69 1njaA1 GLU 95 HB2 0.37 -0.05 0.09 -0.04 2.09 2.46 1njaA1 GLU 95 HB3 0.66 0.04 -0.01 -0.04 1.99 2.63 1njaA1 GLU 95 HG2 0.14 -0.01 0.04 -0.04 2.34 2.47 1njaA1 GLU 95 HG3 0.41 -0.04 -0.00 -0.04 2.34 2.66 1njaA1 TYR 96 H -0.47 0.35 -0.15 -0.55 8.29 7.47 1njaA1 TYR 96 HA -0.84 -0.14 0.27 -0.75 4.56 3.10 1njaA1 TYR 96 HB2 -1.81 0.12 0.11 -0.04 3.06 1.45 1njaA1 TYR 96 HB3 -0.61 0.19 0.27 -0.04 2.98 2.78 1njaA1 TYR 96 HD2 -0.31 0.09 0.01 -0.04 7.15 6.90 1njaA1 TYR 96 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.74 1njaA1 HIS 97 H -0.16 0.14 0.23 -0.55 8.41 8.08 1njaA1 HIS 97 HA -0.35 0.14 0.88 -0.75 4.63 4.55 1njaA1 HIS 97 HB2 -0.04 -0.06 0.25 -0.04 3.26 3.37 1njaA1 HIS 97 HB3 -0.10 -0.08 0.11 -0.04 3.20 3.09 1njaA1 HIS 97 HD2 0.02 -0.11 0.03 -0.04 6.97 6.87 1njaA1 HIS 97 HE1 -0.02 0.07 -0.01 -0.04 7.75 7.75 1njaA1 GLY 98 H -0.45 0.38 0.15 -0.55 8.43 7.96 1njaA1 GLY 98 HA2 -0.09 -0.00 0.22 -0.51 4.01 3.62 1njaA1 GLY 98 HA3 -0.19 0.08 0.64 -0.51 4.01 4.04 1njaA1 PRO 99 HA 0.07 0.08 0.40 -0.51 4.44 4.48 1njaA1 PRO 99 HB2 0.26 0.00 -0.08 -0.04 2.28 2.42 1njaA1 PRO 99 HB3 0.18 -0.01 0.08 -0.04 2.02 2.23 1njaA1 PRO 99 HG2 0.14 0.04 0.06 -0.04 2.03 2.22 1njaA1 PRO 99 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 1njaA1 PRO 99 HD2 0.22 0.13 0.17 -0.04 3.68 4.16 1njaA1 PRO 99 HD3 0.07 0.15 0.21 -0.04 3.65 4.03 1njaA1 ASP 100 H 0.14 0.12 0.09 -0.55 8.40 8.19 1njaA1 ASP 100 HA 0.11 0.21 0.53 -0.75 4.63 4.72 1njaA1 ASP 100 HB2 0.05 0.02 0.17 -0.04 2.71 2.91 1njaA1 ASP 100 HB3 0.04 -0.02 0.26 -0.04 2.70 2.94 1njaA1 MET 101 H 0.34 0.66 -0.10 -0.55 8.47 8.82 1njaA1 MET 101 HA 0.53 0.03 0.32 -0.75 4.52 4.65 1njaA1 MET 101 HB2 -0.01 0.15 0.05 -0.04 2.15 2.30 1njaA1 MET 101 HB3 0.03 -0.07 0.15 -0.04 2.03 2.11 1njaA1 MET 101 HG2 0.37 0.05 -0.14 -0.04 2.63 2.87 1njaA1 MET 101 HG3 0.18 0.01 -0.04 -0.04 2.56 2.68 1njaA1 MET 101 HE3 0.15 -0.00 -0.34 -0.04 2.10 1.87 1njaA1 THR 102 H 0.12 0.48 -0.94 -0.55 8.28 7.39 1njaA1 THR 102 HA 0.10 0.12 0.69 -0.75 4.39 4.55 1njaA1 THR 102 HB 0.04 0.05 -0.07 -0.04 4.32 4.30 1njaA1 THR 102 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1njaA1 ASP 103 H -0.03 0.21 0.17 -0.55 8.40 8.21 1njaA1 ASP 103 HA -0.17 0.04 0.32 -0.75 4.63 4.07 1njaA1 ASP 103 HB2 -0.08 0.02 -0.17 -0.04 2.71 2.44 1njaA1 ASP 103 HB3 -0.10 0.32 0.16 -0.04 2.70 3.04 1njaA1 PHE 104 H 0.10 0.23 -0.34 -0.55 8.34 7.79 1njaA1 PHE 104 HA 0.16 0.06 0.06 -0.75 4.62 4.15 1njaA1 PHE 104 HB2 -0.38 -0.03 -0.06 -0.04 3.15 2.63 1njaA1 PHE 104 HB3 0.25 0.10 -0.12 -0.04 3.06 3.24 1njaA1 PHE 104 HD2 -0.46 0.19 -0.15 -0.04 7.28 6.82 1njaA1 PHE 104 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 1njaA1 PHE 104 HZ 0.08 0.13 0.00 -0.04 7.32 7.49 1njaA1 GLY 105 H -0.83 0.07 -0.37 -0.55 8.43 6.75 1njaA1 GLY 105 HA2 -0.26 0.05 0.31 -0.51 4.01 3.61 1njaA1 GLY 105 HA3 -0.36 0.05 0.21 -0.51 4.01 3.40 1njaA1 HIS 106 H 0.03 0.33 -0.15 -0.55 8.41 8.07 1njaA1 HIS 106 HA -0.05 0.22 0.98 -0.75 4.63 5.02 1njaA1 HIS 106 HB2 -0.09 0.03 0.15 -0.04 3.26 3.32 1njaA1 HIS 106 HB3 -0.05 0.02 0.01 -0.04 3.20 3.13 1njaA1 HIS 106 HD2 -0.15 -0.16 -0.14 -0.04 6.97 6.47 1njaA1 HIS 106 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 1njaA1 ARG 107 H 0.01 0.35 0.07 -0.55 8.46 8.35 1njaA1 ARG 107 HA 0.01 0.05 0.33 -0.75 4.34 3.97 1njaA1 ARG 107 HB2 -0.32 0.02 -0.03 -0.04 1.90 1.53 1njaA1 ARG 107 HB3 -0.40 -0.05 0.01 -0.04 1.80 1.32 1njaA1 ARG 107 HG2 -0.17 -0.02 0.05 -0.04 1.67 1.49 1njaA1 ARG 107 HG3 -0.10 -0.04 0.09 -0.04 1.67 1.58 1njaA1 ARG 107 HD2 -0.18 -0.02 0.04 -0.04 3.22 3.03 1njaA1 ARG 107 HD3 -0.23 0.07 -0.14 -0.04 3.22 2.87 1njaA1 SER 108 H 0.19 0.39 -0.45 -0.55 8.46 8.04 1njaA1 SER 108 HA 0.38 -0.05 0.30 -0.75 4.49 4.36 1njaA1 SER 108 HB2 0.31 -0.04 -0.04 -0.04 3.95 4.15 1njaA1 SER 108 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 1njaA1 GLN 109 H 0.05 0.17 -0.26 -0.55 8.47 7.89 1njaA1 GLN 109 HA 0.06 0.02 0.32 -0.75 4.36 4.00 1njaA1 GLN 109 HB2 -0.05 0.08 0.20 -0.04 2.15 2.34 1njaA1 GLN 109 HB3 -0.02 0.03 0.01 -0.04 2.02 1.99 1njaA1 GLN 109 HG2 0.02 -0.06 0.06 -0.04 2.40 2.37 1njaA1 GLN 109 HG3 -0.05 0.01 0.10 -0.04 2.39 2.41 1njaA1 GLN 109 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1njaA1 GLN 109 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 1njaA1 LYS 110 H 0.06 0.39 -0.25 -0.55 8.42 8.06 1njaA1 LYS 110 HA 0.03 -0.00 0.31 -0.75 4.32 3.91 1njaA1 LYS 110 HB2 0.05 0.05 0.15 -0.04 1.87 2.07 1njaA1 LYS 110 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1njaA1 LYS 110 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 1njaA1 LYS 110 HG3 0.05 0.26 -0.13 -0.04 1.46 1.60 1njaA1 LYS 110 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.53 1njaA1 LYS 110 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1njaA1 LYS 110 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 1njaA1 LYS 110 HE3 0.08 -0.08 -0.14 -0.04 2.99 2.82 1njaA1 ASP 111 H 0.08 0.19 -0.05 -0.55 8.40 8.07 1njaA1 ASP 111 HA 0.04 0.08 0.32 -0.75 4.63 4.32 1njaA1 PRO 112 HA 0.06 0.10 0.42 -0.51 4.44 4.51 1njaA1 PRO 112 HB2 0.18 -0.29 0.11 -0.04 2.28 2.24 1njaA1 PRO 112 HB3 0.07 0.10 0.17 -0.04 2.02 2.32 1njaA1 PRO 112 HG2 0.24 0.07 0.07 -0.04 2.03 2.36 1njaA1 PRO 112 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1njaA1 PRO 112 HD2 0.08 -0.24 0.28 -0.04 3.68 3.77 1njaA1 PRO 112 HD3 0.05 0.14 0.14 -0.04 3.65 3.94 1njaA1 GLU 113 H 0.08 0.19 0.21 -0.55 8.60 8.53 1njaA1 GLU 113 HA 0.03 0.16 0.49 -0.75 4.29 4.22 1njaA1 GLU 113 HB2 0.05 -0.00 0.07 -0.04 2.09 2.16 1njaA1 GLU 113 HB3 0.04 0.08 0.15 -0.04 1.99 2.22 1njaA1 GLU 113 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 1njaA1 GLU 113 HG3 0.06 -0.00 0.16 -0.04 2.34 2.51 1njaA1 PHE 114 H 0.24 0.01 -0.55 -0.55 8.34 7.49 1njaA1 PHE 114 HA 0.08 0.01 0.31 -0.75 4.62 4.26 1njaA1 PHE 114 HB2 0.06 0.01 0.02 -0.04 3.15 3.19 1njaA1 PHE 114 HB3 0.06 0.14 -0.10 -0.04 3.06 3.12 1njaA1 PHE 114 HD2 0.09 0.06 -0.34 -0.04 7.28 7.04 1njaA1 PHE 114 HE2 0.08 0.04 -0.18 -0.04 7.38 7.28 1njaA1 PHE 114 HZ 0.18 -0.05 -0.13 -0.04 7.32 7.28 1njaA1 ALA 115 H 0.10 0.58 -0.40 -0.55 8.40 8.13 1njaA1 ALA 115 HA 0.00 -0.03 0.32 -0.75 4.34 3.88 1njaA1 ALA 115 HB3 -0.13 0.07 0.05 -0.04 1.41 1.36 1njaA1 ALA 116 H -0.07 0.42 -0.25 -0.55 8.40 7.95 1njaA1 ALA 116 HA -0.12 0.05 0.36 -0.75 4.34 3.88 1njaA1 ALA 116 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1njaA1 VAL 117 H -0.06 0.26 -0.12 -0.55 8.24 7.77 1njaA1 VAL 117 HA 0.00 0.03 0.34 -0.75 4.13 3.76 1njaA1 VAL 117 HB -0.08 0.05 0.10 -0.04 2.12 2.15 1njaA1 VAL 117 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.01 1njaA1 VAL 117 HG23 0.08 0.03 -0.01 -0.04 0.95 1.00 1njaA1 TYR 118 H -0.40 0.85 -0.08 -0.55 8.29 8.10 1njaA1 TYR 118 HA -0.21 -0.01 0.33 -0.75 4.56 3.92 1njaA1 TYR 118 HB2 -0.92 -0.04 -0.01 -0.04 3.06 2.06 1njaA1 TYR 118 HB3 -0.27 0.12 0.12 -0.04 2.98 2.91 1njaA1 TYR 118 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 1njaA1 TYR 118 HE2 -0.68 0.01 -0.10 -0.04 6.85 6.03 1njaA1 HIS 119 H 0.11 0.78 0.01 -0.55 8.41 8.76 1njaA1 HIS 119 HA -0.65 -0.07 0.27 -0.75 4.63 3.42 1njaA1 HIS 119 HB2 -0.16 0.11 0.14 -0.04 3.26 3.31 1njaA1 HIS 119 HB3 -0.21 -0.06 0.06 -0.04 3.20 2.95 1njaA1 HIS 119 HD2 -0.12 -0.01 -0.02 -0.04 6.97 6.78 1njaA1 HIS 119 HE1 0.19 -0.02 -0.05 -0.04 7.75 7.82 1njaA1 GLU 120 H -0.07 0.45 -0.61 -0.55 8.60 7.83 1njaA1 GLU 120 HA -0.06 0.03 0.53 -0.75 4.29 4.05 1njaA1 GLU 120 HB2 -0.00 0.11 0.20 -0.04 2.09 2.35 1njaA1 GLU 120 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 1njaA1 GLU 120 HG2 -0.03 0.15 0.00 -0.04 2.34 2.43 1njaA1 GLU 120 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.18 1njaA1 GLU 121 H -0.00 0.75 0.17 -0.55 8.60 8.97 1njaA1 GLU 121 HA 0.19 0.01 0.42 -0.75 4.29 4.16 1njaA1 GLU 121 HB2 0.24 0.09 0.22 -0.04 2.09 2.60 1njaA1 GLU 121 HB3 0.50 -0.05 0.03 -0.04 1.99 2.43 1njaA1 GLU 121 HG2 0.19 0.09 0.11 -0.04 2.34 2.69 1njaA1 GLU 121 HG3 0.35 -0.06 -0.00 -0.04 2.34 2.59 1njaA1 MET 122 H -0.44 0.77 -0.15 -0.55 8.47 8.10 1njaA1 MET 122 HA -0.74 -0.02 0.36 -0.75 4.52 3.36 1njaA1 MET 122 HB2 -1.44 -0.01 -0.04 -0.04 2.15 0.62 1njaA1 MET 122 HB3 -0.74 0.13 0.02 -0.04 2.03 1.40 1njaA1 MET 122 HG2 -0.65 -0.01 -0.10 -0.04 2.63 1.83 1njaA1 MET 122 HG3 -0.37 0.02 -0.26 -0.04 2.56 1.91 1njaA1 MET 122 HE3 -0.58 -0.00 -0.17 -0.04 2.10 1.31 1njaA1 ALA 123 H -0.21 0.51 -0.24 -0.55 8.40 7.91 1njaA1 ALA 123 HA -0.10 -0.04 0.34 -0.75 4.34 3.79 1njaA1 ALA 123 HB3 -0.08 0.06 0.16 -0.04 1.41 1.50 1njaA1 LYS 124 H 0.01 0.46 -0.44 -0.55 8.42 7.90 1njaA1 LYS 124 HA -0.01 0.01 0.43 -0.75 4.32 3.99 1njaA1 LYS 124 HB2 0.08 0.15 0.16 -0.04 1.87 2.23 1njaA1 LYS 124 HB3 0.17 0.07 0.18 -0.04 1.79 2.18 1njaA1 LYS 124 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.43 1njaA1 LYS 124 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1njaA1 LYS 124 HD2 0.14 0.00 0.00 -0.04 1.69 1.80 1njaA1 LYS 124 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.69 1njaA1 LYS 124 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 1njaA1 LYS 124 HE3 0.05 0.13 -0.08 -0.04 2.99 3.05 1njaA1 PHE 125 H 0.25 0.72 0.10 -0.55 8.34 8.86 1njaA1 PHE 125 HA -0.27 -0.03 0.37 -0.75 4.62 3.93 1njaA1 PHE 125 HB2 0.16 0.03 0.10 -0.04 3.15 3.40 1njaA1 PHE 125 HB3 0.11 0.11 0.20 -0.04 3.06 3.44 1njaA1 PHE 125 HD2 -0.56 0.03 -0.09 -0.04 7.28 6.62 1njaA1 PHE 125 HE2 -0.04 -0.00 -0.11 -0.04 7.38 7.18 1njaA1 PHE 125 HZ 0.13 0.16 -0.23 -0.04 7.32 7.34 1njaA1 ASP 126 H 0.11 0.74 -0.25 -0.55 8.40 8.45 1njaA1 ASP 126 HA -0.11 -0.07 0.25 -0.75 4.63 3.95 1njaA1 ASP 126 HB2 0.00 0.17 0.08 -0.04 2.71 2.92 1njaA1 ASP 126 HB3 0.03 -0.02 -0.06 -0.04 2.70 2.60 1njaA1 ASP 127 H -0.05 0.47 -0.27 -0.55 8.40 8.00 1njaA1 ASP 127 HA 0.03 0.04 0.47 -0.75 4.63 4.41 1njaA1 ASP 127 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 1njaA1 ASP 127 HB3 -0.04 0.04 0.08 -0.04 2.70 2.75 1njaA1 ARG 128 H -0.22 0.53 -0.10 -0.55 8.46 8.12 1njaA1 ARG 128 HA -0.23 -0.00 0.44 -0.75 4.34 3.80 1njaA1 ARG 128 HB2 -0.70 0.20 0.23 -0.04 1.90 1.58 1njaA1 ARG 128 HB3 -1.35 -0.09 0.01 -0.04 1.80 0.33 1njaA1 ARG 128 HG2 -0.38 0.02 0.02 -0.04 1.67 1.28 1njaA1 ARG 128 HG3 -0.78 0.02 -0.03 -0.04 1.67 0.84 1njaA1 ARG 128 HD2 -0.84 -0.09 0.03 -0.04 3.22 2.27 1njaA1 ARG 128 HD3 -0.37 -0.00 0.01 -0.04 3.22 2.82 1njaA1 VAL 129 H -0.30 0.67 -0.03 -0.55 8.24 8.03 1njaA1 VAL 129 HA 0.03 -0.09 0.21 -0.75 4.13 3.53 1njaA1 VAL 129 HB -0.26 0.19 0.04 -0.04 2.12 2.05 1njaA1 VAL 129 HG13 -0.09 -0.04 -0.17 -0.04 0.97 0.64 1njaA1 VAL 129 HG23 -0.74 0.04 -0.09 -0.04 0.95 0.12 1njaA1 LEU 130 H -0.17 0.37 -0.50 -0.55 8.37 7.53 1njaA1 LEU 130 HA -0.21 -0.01 0.38 -0.75 4.35 3.75 1njaA1 LEU 130 HB2 -0.21 0.11 0.10 -0.04 1.64 1.60 1njaA1 LEU 130 HB3 -0.55 0.10 0.04 -0.04 1.64 1.19 1njaA1 LEU 130 HG -0.51 -0.01 0.04 -0.04 1.64 1.13 1njaA1 LEU 130 HD13 -0.17 -0.03 -0.01 -0.04 0.93 0.67 1njaA1 LEU 130 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.66 1njaA1 HIS 131 H -0.09 0.44 -0.20 -0.55 8.41 8.02 1njaA1 HIS 131 HA -0.03 0.18 1.01 -0.75 4.63 5.04 1njaA1 HIS 131 HB2 -0.07 0.03 0.05 -0.04 3.26 3.24 1njaA1 HIS 131 HB3 -0.04 -0.08 0.08 -0.04 3.20 3.11 1njaA1 HIS 131 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.86 1njaA1 HIS 131 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.59 1njaA1 ASP 132 H -0.00 0.86 0.23 -0.55 8.40 8.94 1njaA1 ASP 132 HA 0.03 0.15 0.89 -0.75 4.63 4.94 1njaA1 ASP 132 HB2 -0.07 0.09 0.14 -0.04 2.71 2.83 1njaA1 ASP 132 HB3 0.03 -0.07 0.19 -0.04 2.70 2.80 1njaA1 ASP 133 H 0.03 0.33 0.13 -0.55 8.40 8.34 1njaA1 ASP 133 HA 0.03 0.09 0.28 -0.75 4.63 4.27 1njaA1 ASP 133 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1njaA1 ASP 133 HB3 0.02 0.03 -0.02 -0.04 2.70 2.68 1njaA1 ALA 134 H 0.06 0.09 -0.21 -0.55 8.40 7.79 1njaA1 ALA 134 HA 0.03 0.15 0.53 -0.75 4.34 4.28 1njaA1 ALA 134 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1njaA1 PHE 135 H 0.19 0.14 -0.21 -0.55 8.34 7.90 1njaA1 PHE 135 HA 0.08 0.08 0.41 -0.75 4.62 4.43 1njaA1 PHE 135 HB2 -0.03 -0.04 0.07 -0.04 3.15 3.11 1njaA1 PHE 135 HB3 -0.09 0.15 -0.01 -0.04 3.06 3.07 1njaA1 PHE 135 HD2 -0.13 -0.01 -0.16 -0.04 7.28 6.94 1njaA1 PHE 135 HE2 -0.82 0.04 -0.04 -0.04 7.38 6.52 1njaA1 PHE 135 HZ -2.28 0.03 -0.04 -0.04 7.32 4.99 1njaA1 ALA 136 H 0.11 0.74 -0.00 -0.55 8.40 8.70 1njaA1 ALA 136 HA -0.01 -0.06 0.39 -0.75 4.34 3.89 1njaA1 ALA 136 HB3 0.01 0.09 0.07 -0.04 1.41 1.54 1njaA1 ALA 137 H -0.00 0.43 -0.30 -0.55 8.40 7.97 1njaA1 ALA 137 HA -0.02 -0.03 0.29 -0.75 4.34 3.82 1njaA1 ALA 137 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1njaA1 LYS 138 H -0.13 0.25 -0.39 -0.55 8.42 7.60 1njaA1 LYS 138 HA -0.22 0.12 0.70 -0.75 4.32 4.16 1njaA1 LYS 138 HB2 -0.21 0.03 0.12 -0.04 1.87 1.77 1njaA1 LYS 138 HB3 -0.47 -0.04 0.21 -0.04 1.79 1.45 1njaA1 LYS 138 HG2 -1.53 -0.01 -0.13 -0.04 1.46 -0.24 1njaA1 LYS 138 HG3 -0.45 0.01 0.06 -0.04 1.46 1.04 1njaA1 LYS 138 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 1njaA1 LYS 138 HD3 -0.15 -0.01 0.00 -0.04 1.68 1.49 1njaA1 LYS 138 HE2 -0.04 0.05 -0.05 -0.04 2.99 2.90 1njaA1 LYS 138 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 1njaA1 TYR 139 H -0.28 0.70 0.17 -0.55 8.29 8.33 1njaA1 TYR 139 HA 0.01 0.27 0.89 -0.75 4.56 4.98 1njaA1 TYR 139 HB2 -0.74 -0.02 -0.00 -0.04 3.06 2.25 1njaA1 TYR 139 HB3 0.17 -0.01 0.03 -0.04 2.98 3.13 1njaA1 TYR 139 HD2 -0.75 0.01 -0.05 -0.04 7.15 6.32 1njaA1 TYR 139 HE2 0.16 0.01 -0.07 -0.04 6.85 6.91 1njaA1 GLY 140 H -0.02 0.54 0.14 -0.55 8.43 8.54 1njaA1 GLY 140 HA2 0.19 0.06 0.65 -0.51 4.01 4.39 1njaA1 GLY 140 HA3 0.04 -0.09 0.38 -0.51 4.01 3.84 1njaA1 ASP 141 H 0.04 0.29 -0.23 -0.55 8.40 7.95 1njaA1 ASP 141 HA 0.08 -0.03 0.56 -0.75 4.63 4.48 1njaA1 ASP 141 HB2 0.01 0.00 0.05 -0.04 2.71 2.72 1njaA1 ASP 141 HB3 -0.01 0.18 0.06 -0.04 2.70 2.89 1njaA1 LEU 142 H 0.09 0.57 0.27 -0.55 8.37 8.75 1njaA1 LEU 142 HA 0.10 0.17 0.52 -0.75 4.35 4.39 1njaA1 LEU 142 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.57 1njaA1 LEU 142 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1njaA1 LEU 142 HG 0.22 0.11 0.02 -0.04 1.64 1.95 1njaA1 LEU 142 HD13 0.23 -0.03 -0.04 -0.04 0.93 1.05 1njaA1 LEU 142 HD23 0.33 0.00 -0.15 -0.04 0.89 1.03 1njaA1 GLY 143 H -0.06 0.02 -0.16 -0.55 8.43 7.69 1njaA1 GLY 143 HA2 -0.11 0.03 0.25 -0.51 4.01 3.67 1njaA1 GLY 143 HA3 -0.11 0.15 0.55 -0.51 4.01 4.08 1njaA1 LEU 144 H -0.18 0.28 0.15 -0.55 8.37 8.07 1njaA1 LEU 144 HA -0.26 0.07 0.60 -0.75 4.35 4.00 1njaA1 LEU 144 HB2 -0.24 0.02 0.23 -0.04 1.64 1.61 1njaA1 LEU 144 HB3 -0.30 -0.00 0.07 -0.04 1.64 1.36 1njaA1 LEU 144 HG -0.26 -0.04 0.00 -0.04 1.64 1.30 1njaA1 LEU 144 HD13 -0.21 0.02 0.07 -0.04 0.93 0.78 1njaA1 LEU 144 HD23 -0.35 0.00 0.01 -0.04 0.89 0.50 1njaA1 VAL 145 H -0.34 0.31 0.25 -0.55 8.24 7.92 1njaA1 VAL 145 HA -0.49 0.19 0.60 -0.75 4.13 3.68 1njaA1 VAL 145 HB -0.38 0.12 -0.24 -0.04 2.12 1.58 1njaA1 VAL 145 HG13 -0.54 0.01 -0.08 -0.04 0.97 0.32 1njaA1 VAL 145 HG23 -0.79 -0.02 0.06 -0.04 0.95 0.17 1njaA1 TYR 146 H -0.79 0.19 0.11 -0.55 8.29 7.25 1njaA1 TYR 146 HA -0.64 0.06 0.37 -0.75 4.56 3.60 1njaA1 TYR 146 HB2 -2.24 0.01 0.11 -0.04 3.06 0.90 1njaA1 TYR 146 HB3 -2.29 0.05 0.04 -0.04 2.98 0.74 1njaA1 TYR 146 HD2 -0.08 0.02 0.04 -0.04 7.15 7.08 1njaA1 TYR 146 HE2 0.33 0.12 0.00 -0.04 6.85 7.26 1njaA1 GLY 147 H -0.75 0.08 -0.33 -0.55 8.43 6.88 1njaA1 GLY 147 HA2 -0.37 0.15 0.44 -0.51 4.01 3.72 1njaA1 GLY 147 HA3 -0.54 0.31 0.21 -0.51 4.01 3.48 1njaA1 SER 148 H -0.35 0.18 -0.07 -0.55 8.46 7.68 1njaA1 SER 148 HA -0.09 0.13 0.50 -0.75 4.49 4.28 1njaA1 SER 148 HB2 -0.12 0.04 0.00 -0.04 3.95 3.84 1njaA1 SER 148 HB3 -0.15 0.04 0.07 -0.04 3.93 3.85 1njaA1 GLN 149 H -0.18 0.34 -0.21 -0.55 8.47 7.87 1njaA1 GLN 149 HA 0.14 0.04 0.39 -0.75 4.36 4.18 1njaA1 GLN 149 HB2 -0.08 -0.04 0.03 -0.04 2.15 2.01 1njaA1 GLN 149 HB3 0.38 0.03 -0.01 -0.04 2.02 2.38 1njaA1 GLN 149 HG2 0.15 0.15 0.12 -0.04 2.40 2.77 1njaA1 GLN 149 HG3 -0.12 -0.04 0.00 -0.04 2.39 2.19 1njaA1 GLN 149 HE21 -0.46 -0.04 -0.32 -0.04 6.97 6.11 1njaA1 GLN 149 HE22 -0.33 -0.03 -0.18 -0.04 7.69 7.10 1njaA1 TRP 150 H 0.17 0.65 -0.00 -0.55 7.97 8.24 1njaA1 TRP 150 HA 0.15 0.02 0.43 -0.75 4.62 4.46 1njaA1 TRP 150 HB2 0.05 0.16 0.12 -0.04 3.23 3.51 1njaA1 TRP 150 HB3 0.14 -0.12 -0.03 -0.04 3.23 3.19 1njaA1 TRP 150 HD1 0.24 -0.02 -0.19 -0.04 7.22 7.20 1njaA1 TRP 150 HE1 0.46 0.01 -0.10 -0.04 10.20 10.53 1njaA1 TRP 150 HE3 0.15 0.06 -0.18 -0.04 7.59 7.58 1njaA1 TRP 150 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.37 1njaA1 TRP 150 HZ3 0.14 0.02 -0.09 -0.04 7.13 7.16 1njaA1 TRP 150 HH2 -0.23 -0.01 -0.08 -0.04 7.19 6.83 1njaA1 ARG 151 H 0.16 0.54 -0.11 -0.55 8.46 8.50 1njaA1 ARG 151 HA 0.11 -0.01 1.19 -0.75 4.34 4.88 1njaA1 ARG 151 HB2 -0.01 0.18 0.12 -0.04 1.90 2.14 1njaA1 ARG 151 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.81 1njaA1 ARG 151 HG2 0.13 -0.15 -0.24 -0.04 1.67 1.36 1njaA1 ARG 151 HG3 0.20 0.05 -0.07 -0.04 1.67 1.81 1njaA1 ARG 151 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.05 1njaA1 ARG 151 HD3 -0.14 0.05 -0.25 -0.04 3.22 2.84 1njaA1 ALA 152 H 0.12 0.47 -0.16 -0.55 8.40 8.29 1njaA1 ALA 152 HA 0.04 0.02 0.42 -0.75 4.34 4.08 1njaA1 ALA 152 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 1njaA1 TRP 153 H 0.30 0.52 0.22 -0.55 7.97 8.46 1njaA1 TRP 153 HA 0.07 0.04 0.53 -0.75 4.62 4.51 1njaA1 TRP 153 HB2 0.05 0.18 0.23 -0.04 3.23 3.64 1njaA1 TRP 153 HB3 0.02 -0.16 0.17 -0.04 3.23 3.22 1njaA1 TRP 153 HD1 0.02 -0.10 -0.55 -0.04 7.22 6.56 1njaA1 TRP 153 HE1 0.02 -0.03 -0.07 -0.04 10.20 10.09 1njaA1 TRP 153 HE3 0.07 0.23 0.12 -0.04 7.59 7.97 1njaA1 TRP 153 HZ2 0.03 -0.06 0.00 -0.04 7.44 7.37 1njaA1 TRP 153 HZ3 0.09 -0.02 -0.34 -0.04 7.13 6.82 1njaA1 TRP 153 HH2 0.07 0.19 -0.66 -0.04 7.19 6.76 1njaA1 HIS 154 H -0.29 0.08 0.20 -0.55 8.41 7.86 1njaA1 HIS 154 HA 0.00 0.37 0.94 -0.75 4.63 5.19 1njaA1 HIS 154 HB2 -0.27 -0.10 0.19 -0.04 3.26 3.05 1njaA1 HIS 154 HB3 -0.10 0.06 0.03 -0.04 3.20 3.14 1njaA1 HIS 154 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.81 1njaA1 HIS 154 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.59 1njaA1 THR 155 H 0.03 0.55 0.13 -0.55 8.28 8.44 1njaA1 THR 155 HA 0.20 0.06 0.34 -0.75 4.39 4.24 1njaA1 THR 155 HB 0.03 -0.18 -0.26 -0.04 4.32 3.87 1njaA1 THR 155 HG23 0.05 -0.05 -0.02 -0.04 1.22 1.17 1njaA1 SER 156 H 0.09 0.11 0.12 -0.55 8.46 8.24 1njaA1 SER 156 HA 0.05 0.15 0.44 -0.75 4.49 4.37 1njaA1 SER 156 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 1njaA1 SER 156 HB3 0.06 0.04 0.13 -0.04 3.93 4.11 1njaA1 LYS 157 H 0.03 0.04 -0.13 -0.55 8.42 7.81 1njaA1 LYS 157 HA 0.02 0.15 0.42 -0.75 4.32 4.15 1njaA1 LYS 157 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1njaA1 LYS 157 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1njaA1 LYS 157 HG2 0.02 -0.14 -0.05 -0.04 1.46 1.25 1njaA1 LYS 157 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1njaA1 LYS 157 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1njaA1 LYS 157 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1njaA1 LYS 157 HE2 0.03 -0.08 0.02 -0.04 2.99 2.92 1njaA1 LYS 157 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1njaA1 GLY 158 H 0.02 0.62 -0.59 -0.55 8.43 7.94 1njaA1 GLY 158 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1njaA1 GLY 158 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 1njaA1 ASP 159 H -0.02 0.04 -0.17 -0.55 8.40 7.70 1njaA1 ASP 159 HA -0.07 0.25 0.83 -0.75 4.63 4.89 1njaA1 ASP 159 HB2 -0.01 0.15 -0.19 -0.04 2.71 2.61 1njaA1 ASP 159 HB3 -0.01 -0.09 -0.08 -0.04 2.70 2.47 1njaA1 THR 160 H -0.06 0.21 0.13 -0.55 8.28 8.01 1njaA1 THR 160 HA -0.11 0.45 0.95 -0.75 4.39 4.92 1njaA1 THR 160 HB -0.10 -0.05 0.06 -0.04 4.32 4.19 1njaA1 THR 160 HG23 -0.04 -0.04 -0.16 -0.04 1.22 0.94 1njaA1 ILE 161 H 0.12 0.71 0.21 -0.55 8.25 8.74 1njaA1 ILE 161 HA 0.03 0.14 0.84 -0.75 4.18 4.43 1njaA1 ILE 161 HB 0.13 -0.02 0.11 -0.04 1.89 2.06 1njaA1 ILE 161 HG12 0.11 -0.01 -0.18 -0.04 1.49 1.37 1njaA1 ILE 161 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.12 1njaA1 ILE 161 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1njaA1 ILE 161 HD13 0.01 0.02 -0.09 -0.04 0.88 0.77 1njaA1 ASP 162 H 0.03 0.18 0.07 -0.55 8.40 8.13 1njaA1 ASP 162 HA 0.07 0.19 0.62 -0.75 4.63 4.76 1njaA1 ASP 162 HB2 0.00 0.18 0.10 -0.04 2.71 2.95 1njaA1 ASP 162 HB3 0.02 -0.05 0.24 -0.04 2.70 2.86 1njaA1 GLN 163 H 0.10 0.39 -0.05 -0.55 8.47 8.36 1njaA1 GLN 163 HA -0.02 -0.01 0.35 -0.75 4.36 3.92 1njaA1 GLN 163 HB2 0.09 0.24 0.35 -0.04 2.15 2.80 1njaA1 GLN 163 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.00 1njaA1 GLN 163 HG2 -0.18 -0.04 0.10 -0.04 2.40 2.24 1njaA1 GLN 163 HG3 -0.05 0.02 0.10 -0.04 2.39 2.42 1njaA1 GLN 163 HE21 0.17 0.55 0.19 -0.04 6.97 7.84 1njaA1 GLN 163 HE22 0.33 0.23 0.20 -0.04 7.69 8.41 1njaA1 LEU 164 H 0.11 0.58 0.09 -0.55 8.37 8.61 1njaA1 LEU 164 HA 0.05 0.03 0.34 -0.75 4.35 4.01 1njaA1 LEU 164 HB2 0.08 -0.00 0.07 -0.04 1.64 1.75 1njaA1 LEU 164 HB3 0.23 0.04 -0.03 -0.04 1.64 1.84 1njaA1 LEU 164 HG 0.10 -0.00 -0.06 -0.04 1.64 1.63 1njaA1 LEU 164 HD13 0.39 0.01 -0.21 -0.04 0.93 1.08 1njaA1 LEU 164 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1njaA1 GLY 165 H 0.13 0.15 -0.35 -0.55 8.43 7.81 1njaA1 GLY 165 HA2 0.35 0.02 0.34 -0.51 4.01 4.21 1njaA1 GLY 165 HA3 0.16 0.06 0.33 -0.51 4.01 4.05 1njaA1 ASP 166 H 0.05 0.66 0.04 -0.55 8.40 8.60 1njaA1 ASP 166 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1njaA1 ASP 166 HB2 -0.00 0.13 0.17 -0.04 2.71 2.96 1njaA1 ASP 166 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1njaA1 VAL 167 H 0.01 0.69 -0.07 -0.55 8.24 8.32 1njaA1 VAL 167 HA -0.02 -0.02 0.37 -0.75 4.13 3.70 1njaA1 VAL 167 HB 0.02 0.06 0.06 -0.04 2.12 2.22 1njaA1 VAL 167 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 1njaA1 VAL 167 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.90 1njaA1 ILE 168 H -0.02 0.55 -0.20 -0.55 8.25 8.03 1njaA1 ILE 168 HA -0.21 0.01 0.38 -0.75 4.18 3.61 1njaA1 ILE 168 HB -0.06 0.12 0.15 -0.04 1.89 2.07 1njaA1 ILE 168 HG12 -0.21 -0.07 0.01 -0.04 1.49 1.18 1njaA1 ILE 168 HG13 -0.04 0.37 0.11 -0.04 1.21 1.61 1njaA1 ILE 168 HG23 -0.18 -0.02 -0.07 -0.04 0.93 0.63 1njaA1 ILE 168 HD13 -0.19 -0.03 -0.03 -0.04 0.88 0.58 1njaA1 GLU 169 H -0.02 0.41 -0.12 -0.55 8.60 8.33 1njaA1 GLU 169 HA -0.04 0.05 0.40 -0.75 4.29 3.93 1njaA1 GLU 169 HB2 0.00 0.11 0.19 -0.04 2.09 2.35 1njaA1 GLU 169 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1njaA1 GLU 169 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 1njaA1 GLU 169 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1njaA1 GLN 170 H -0.02 0.47 -0.19 -0.55 8.47 8.18 1njaA1 GLN 170 HA 0.05 -0.04 0.36 -0.75 4.36 3.99 1njaA1 GLN 170 HB2 -0.02 0.13 0.18 -0.04 2.15 2.40 1njaA1 GLN 170 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 1njaA1 GLN 170 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 1njaA1 GLN 170 HG3 -0.01 0.02 -0.00 -0.04 2.39 2.36 1njaA1 GLN 170 HE21 -0.02 0.06 -0.14 -0.04 6.97 6.83 1njaA1 GLN 170 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1njaA1 ILE 171 H -0.09 0.54 -0.14 -0.55 8.25 8.01 1njaA1 ILE 171 HA -0.10 -0.01 0.20 -0.75 4.18 3.52 1njaA1 ILE 171 HB -0.19 0.15 0.07 -0.04 1.89 1.88 1njaA1 ILE 171 HG12 -0.15 -0.05 -0.02 -0.04 1.49 1.23 1njaA1 ILE 171 HG13 -0.17 0.22 0.07 -0.04 1.21 1.29 1njaA1 ILE 171 HG23 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1njaA1 ILE 171 HD13 -0.69 -0.04 -0.09 -0.04 0.88 0.03 1njaA1 LYS 172 H -0.09 0.29 -0.59 -0.55 8.42 7.48 1njaA1 LYS 172 HA -0.11 0.10 0.46 -0.75 4.32 4.01 1njaA1 LYS 172 HB2 -0.07 0.18 0.18 -0.04 1.87 2.12 1njaA1 LYS 172 HB3 -0.08 -0.07 0.03 -0.04 1.79 1.63 1njaA1 LYS 172 HG2 -0.11 -0.00 -0.02 -0.04 1.46 1.29 1njaA1 LYS 172 HG3 -0.10 0.36 0.04 -0.04 1.46 1.72 1njaA1 LYS 172 HD2 -0.06 -0.09 -0.04 -0.04 1.69 1.45 1njaA1 LYS 172 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.52 1njaA1 LYS 172 HE2 -0.11 0.11 -0.19 -0.04 2.99 2.76 1njaA1 LYS 172 HE3 -0.11 -0.06 -0.17 -0.04 2.99 2.61 1njaA1 THR 173 H -0.06 0.31 -0.04 -0.55 8.28 7.93 1njaA1 THR 173 HA -0.16 0.16 0.91 -0.75 4.39 4.55 1njaA1 THR 173 HB -0.25 -0.08 0.01 -0.04 4.32 3.96 1njaA1 THR 173 HG23 -0.06 -0.00 -0.06 -0.04 1.22 1.06 1njaA1 HIS 174 H 0.01 0.89 0.12 -0.55 8.41 8.88 1njaA1 HIS 174 HA -0.02 0.13 0.74 -0.75 4.63 4.73 1njaA1 HIS 174 HB2 -0.03 -0.00 0.18 -0.04 3.26 3.37 1njaA1 HIS 174 HB3 -0.00 -0.12 0.12 -0.04 3.20 3.16 1njaA1 HIS 174 HD2 -0.02 -0.01 -0.10 -0.04 6.97 6.79 1njaA1 HIS 174 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 1njaA1 PRO 175 HA -0.17 0.06 0.37 -0.51 4.44 4.19 1njaA1 PRO 175 HB2 -0.58 -0.08 -0.05 -0.04 2.28 1.53 1njaA1 PRO 175 HB3 -0.25 0.28 0.10 -0.04 2.02 2.10 1njaA1 PRO 175 HG2 -0.46 -0.08 -0.02 -0.04 2.03 1.43 1njaA1 PRO 175 HG3 -0.23 0.07 -0.03 -0.04 2.03 1.80 1njaA1 PRO 175 HD2 -0.09 0.11 -0.12 -0.04 3.68 3.55 1njaA1 PRO 175 HD3 -0.14 0.27 -0.36 -0.04 3.65 3.38 1njaA1 TYR 176 H -0.01 0.08 -0.39 -0.55 8.29 7.42 1njaA1 TYR 176 HA -0.11 0.28 0.82 -0.75 4.56 4.80 1njaA1 TYR 176 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 1njaA1 TYR 176 HB3 -0.05 -0.03 0.18 -0.04 2.98 3.05 1njaA1 TYR 176 HD2 -0.09 0.07 0.05 -0.04 7.15 7.13 1njaA1 TYR 176 HE2 -0.07 -0.07 0.03 -0.04 6.85 6.71 1njaA1 SER 177 H 0.02 0.44 -0.31 -0.55 8.46 8.07 1njaA1 SER 177 HA 0.04 0.01 0.49 -0.75 4.49 4.28 1njaA1 SER 177 HB2 0.03 0.07 0.10 -0.04 3.95 4.11 1njaA1 SER 177 HB3 0.02 0.11 0.08 -0.04 3.93 4.10 1njaA1 ARG 178 H 0.03 0.15 0.17 -0.55 8.46 8.26 1njaA1 ARG 178 HA 0.09 0.24 0.70 -0.75 4.34 4.61 1njaA1 ARG 178 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 1njaA1 ARG 178 HB3 0.06 0.00 0.19 -0.04 1.80 2.00 1njaA1 ARG 178 HG2 0.10 0.04 0.01 -0.04 1.67 1.78 1njaA1 ARG 178 HG3 0.06 0.08 0.06 -0.04 1.67 1.82 1njaA1 ARG 178 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 1njaA1 ARG 178 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 1njaA1 ARG 179 H 0.02 0.05 -0.42 -0.55 8.46 7.55 1njaA1 ARG 179 HA -0.01 0.23 0.82 -0.75 4.34 4.63 1njaA1 ARG 179 HB2 -0.02 0.02 0.02 -0.04 1.90 1.87 1njaA1 ARG 179 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1njaA1 ARG 179 HG2 -0.02 0.06 -0.07 -0.04 1.67 1.60 1njaA1 ARG 179 HG3 -0.01 -0.15 -0.27 -0.04 1.67 1.20 1njaA1 ARG 179 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1njaA1 ARG 179 HD3 -0.04 0.02 0.00 -0.04 3.22 3.16 1njaA1 LEU 180 H 0.05 0.27 -0.26 -0.55 8.37 7.88 1njaA1 LEU 180 HA 0.03 0.10 0.53 -0.75 4.35 4.26 1njaA1 LEU 180 HB2 0.13 0.22 0.16 -0.04 1.64 2.10 1njaA1 LEU 180 HB3 0.23 -0.08 0.16 -0.04 1.64 1.91 1njaA1 LEU 180 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 1njaA1 LEU 180 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.71 1njaA1 LEU 180 HD23 0.03 0.09 -0.06 -0.04 0.89 0.91 1njaA1 ILE 181 H -0.03 0.53 0.08 -0.55 8.25 8.28 1njaA1 ILE 181 HA -0.11 0.26 1.06 -0.75 4.18 4.64 1njaA1 ILE 181 HB -0.08 0.02 0.02 -0.04 1.89 1.80 1njaA1 ILE 181 HG12 -0.06 0.04 -0.14 -0.04 1.49 1.30 1njaA1 ILE 181 HG13 -0.03 -0.08 -0.45 -0.04 1.21 0.61 1njaA1 ILE 181 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 1njaA1 ILE 181 HD13 -0.05 -0.00 -0.08 -0.04 0.88 0.71 1njaA1 VAL 182 H -0.42 0.67 0.28 -0.55 8.24 8.22 1njaA1 VAL 182 HA -0.25 0.12 0.73 -0.75 4.13 3.98 1njaA1 VAL 182 HB -1.72 -0.03 0.11 -0.04 2.12 0.44 1njaA1 VAL 182 HG13 -0.37 -0.01 -0.10 -0.04 0.97 0.45 1njaA1 VAL 182 HG23 -0.15 0.01 -0.24 -0.04 0.95 0.52 1njaA1 SER 183 H -0.17 0.21 0.12 -0.55 8.46 8.07 1njaA1 SER 183 HA 0.06 0.15 1.10 -0.75 4.49 5.04 1njaA1 SER 183 HB2 -0.06 0.01 0.03 -0.04 3.95 3.89 1njaA1 SER 183 HB3 -0.19 0.02 0.09 -0.04 3.93 3.80 1njaA1 ALA 184 H 0.38 0.65 0.39 -0.55 8.40 9.27 1njaA1 ALA 184 HA 0.56 0.15 0.78 -0.75 4.34 5.07 1njaA1 ALA 184 HB3 0.54 0.01 0.03 -0.04 1.41 1.95 1njaA1 TRP 185 H 0.53 0.10 0.11 -0.55 7.97 8.16 1njaA1 TRP 185 HA 0.15 0.09 0.71 -0.75 4.62 4.82 1njaA1 TRP 185 HB2 0.16 0.03 0.10 -0.04 3.23 3.49 1njaA1 TRP 185 HB3 0.15 -0.01 0.15 -0.04 3.23 3.49 1njaA1 TRP 185 HD1 0.10 -0.02 -0.20 -0.04 7.22 7.06 1njaA1 TRP 185 HE1 0.06 0.01 -0.09 -0.04 10.20 10.14 1njaA1 TRP 185 HE3 0.13 0.02 -0.05 -0.04 7.59 7.64 1njaA1 TRP 185 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.42 1njaA1 TRP 185 HZ3 0.09 0.11 -0.17 -0.04 7.13 7.11 1njaA1 TRP 185 HH2 0.07 0.03 -0.05 -0.04 7.19 7.19 1njaA1 ASN 186 H -0.31 0.23 0.17 -0.55 8.53 8.07 1njaA1 ASN 186 HA 0.33 0.25 0.88 -0.75 4.76 5.47 1njaA1 ASN 186 HB2 -0.81 0.11 -0.03 -0.04 2.88 2.11 1njaA1 ASN 186 HB3 -0.42 -0.09 0.21 -0.04 2.79 2.45 1njaA1 ASN 186 HD21 -0.56 0.10 0.02 -0.04 7.03 6.55 1njaA1 ASN 186 HD22 -1.49 0.01 0.02 -0.04 7.74 6.24 1njaA1 PRO 187 HA -0.02 0.07 0.38 -0.51 4.44 4.35 1njaA1 PRO 187 HB2 0.09 0.02 0.04 -0.04 2.28 2.39 1njaA1 PRO 187 HB3 0.13 0.05 0.08 -0.04 2.02 2.24 1njaA1 PRO 187 HG2 0.19 0.06 0.07 -0.04 2.03 2.31 1njaA1 PRO 187 HG3 0.34 0.05 0.03 -0.04 2.03 2.41 1njaA1 PRO 187 HD2 0.23 0.09 0.21 -0.04 3.68 4.17 1njaA1 PRO 187 HD3 0.34 0.37 0.16 -0.04 3.65 4.48 1njaA1 GLU 188 H -0.06 0.06 -0.34 -0.55 8.60 7.72 1njaA1 GLU 188 HA -0.06 0.19 0.61 -0.75 4.29 4.27 1njaA1 GLU 188 HB2 -0.05 0.04 0.10 -0.04 2.09 2.13 1njaA1 GLU 188 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1njaA1 GLU 188 HG2 -0.11 -0.06 -0.02 -0.04 2.34 2.11 1njaA1 GLU 188 HG3 -0.16 0.06 -0.30 -0.04 2.34 1.90 1njaA1 ASP 189 H -0.24 0.31 -0.11 -0.55 8.40 7.80 1njaA1 ASP 189 HA -0.18 0.21 0.83 -0.75 4.63 4.74 1njaA1 ASP 189 HB2 -0.34 0.00 0.12 -0.04 2.71 2.45 1njaA1 ASP 189 HB3 -0.27 0.01 0.02 -0.04 2.70 2.42 1njaA1 VAL 190 H -0.39 0.30 0.04 -0.55 8.24 7.63 1njaA1 VAL 190 HA -0.35 -0.00 0.29 -0.75 4.13 3.32 1njaA1 VAL 190 HB -0.52 0.00 0.01 -0.04 2.12 1.57 1njaA1 VAL 190 HG13 -1.76 0.00 0.03 -0.04 0.97 -0.81 1njaA1 VAL 190 HG23 -0.26 0.02 -0.05 -0.04 0.95 0.63 1njaA1 PRO 191 HA -0.02 0.03 0.41 -0.51 4.44 4.35 1njaA1 PRO 191 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.18 1njaA1 PRO 191 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 1njaA1 PRO 191 HG2 -0.08 0.03 -0.13 -0.04 2.03 1.81 1njaA1 PRO 191 HG3 -0.05 0.05 -0.03 -0.04 2.03 1.96 1njaA1 PRO 191 HD2 -0.16 -0.18 -0.88 -0.04 3.68 2.42 1njaA1 PRO 191 HD3 -0.08 0.27 0.01 -0.04 3.65 3.81 1njaA1 THR 192 H -0.09 0.29 -0.36 -0.55 8.28 7.58 1njaA1 THR 192 HA -0.03 0.20 0.86 -0.75 4.39 4.67 1njaA1 THR 192 HB -0.03 -0.03 0.19 -0.04 4.32 4.40 1njaA1 THR 192 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 1njaA1 MET 193 H -0.08 0.39 -0.27 -0.55 8.47 7.96 1njaA1 MET 193 HA -0.10 0.11 0.82 -0.75 4.52 4.59 1njaA1 MET 193 HB2 -0.20 0.13 -0.13 -0.04 2.15 1.90 1njaA1 MET 193 HB3 -0.16 -0.02 -0.14 -0.04 2.03 1.67 1njaA1 MET 193 HG2 -0.20 -0.09 -0.20 -0.04 2.63 2.10 1njaA1 MET 193 HG3 -0.19 0.04 -0.00 -0.04 2.56 2.36 1njaA1 MET 193 HE3 -0.28 0.02 -0.02 -0.04 2.10 1.77 1njaA1 ALA 194 H -0.07 0.13 0.09 -0.55 8.40 8.01 1njaA1 ALA 194 HA 0.12 0.07 0.38 -0.75 4.34 4.16 1njaA1 ALA 194 HB3 0.07 -0.02 0.11 -0.04 1.41 1.53 1njaA1 LEU 195 H -0.24 0.13 -0.15 -0.55 8.37 7.56 1njaA1 LEU 195 HA 0.04 0.23 0.72 -0.75 4.35 4.60 1njaA1 LEU 195 HB2 0.13 0.02 -0.07 -0.04 1.64 1.67 1njaA1 LEU 195 HB3 -0.52 -0.09 0.06 -0.04 1.64 1.06 1njaA1 LEU 195 HG -0.01 -0.00 -0.19 -0.04 1.64 1.39 1njaA1 LEU 195 HD13 0.14 0.02 -0.03 -0.04 0.93 1.02 1njaA1 LEU 195 HD23 0.15 -0.04 -0.02 -0.04 0.89 0.94 1njaA1 PRO 196 HA -0.20 0.05 0.42 -0.51 4.44 4.20 1njaA1 PRO 196 HB2 0.31 -0.01 -0.06 -0.04 2.28 2.48 1njaA1 PRO 196 HB3 -0.45 -0.01 0.04 -0.04 2.02 1.56 1njaA1 PRO 196 HG2 0.07 0.05 0.02 -0.04 2.03 2.14 1njaA1 PRO 196 HG3 -0.13 0.10 0.03 -0.04 2.03 1.99 1njaA1 PRO 196 HD2 0.09 0.04 0.09 -0.04 3.68 3.86 1njaA1 PRO 196 HD3 0.01 0.35 -0.27 -0.04 3.65 3.69 1njaA1 PRO 197 HA 0.11 -0.04 0.30 -0.51 4.44 4.29 1njaA1 PRO 197 HB2 0.45 -0.01 -0.19 -0.04 2.28 2.49 1njaA1 PRO 197 HB3 0.24 0.01 -0.05 -0.04 2.02 2.18 1njaA1 PRO 197 HG2 0.11 0.26 -0.07 -0.04 2.03 2.28 1njaA1 PRO 197 HG3 -0.19 0.02 0.05 -0.04 2.03 1.87 1njaA1 PRO 197 HD2 0.04 0.06 0.06 -0.04 3.68 3.80 1njaA1 PRO 197 HD3 -0.23 0.11 0.21 -0.04 3.65 3.70 1njaA1 CYS 198 H 0.19 0.09 0.13 -0.55 8.50 8.36 1njaA1 CYS 198 HA 0.19 0.11 0.66 -0.75 4.58 4.79 1njaA1 CYS 198 HB2 -0.17 -0.06 0.13 -0.04 2.97 2.83 1njaA1 CYS 198 HB3 0.06 0.14 0.12 -0.04 2.97 3.25 1njaA1 HIS 199 H 0.15 0.07 -0.07 -0.55 8.41 8.01 1njaA1 HIS 199 HA 0.15 0.14 0.61 -0.75 4.63 4.78 1njaA1 HIS 199 HB2 0.20 -0.01 0.16 -0.04 3.26 3.57 1njaA1 HIS 199 HB3 0.08 0.06 0.04 -0.04 3.20 3.34 1njaA1 HIS 199 HD2 0.18 0.06 -0.17 -0.04 6.97 7.00 1njaA1 HIS 199 HE1 0.24 0.02 -0.02 -0.04 7.75 7.94 1njaA1 THR 200 H 0.30 0.37 -0.06 -0.55 8.28 8.34 1njaA1 THR 200 HA 0.46 -0.00 0.26 -0.75 4.39 4.36 1njaA1 THR 200 HB 0.35 0.13 0.12 -0.04 4.32 4.88 1njaA1 THR 200 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.14 1njaA1 LEU 201 H 0.27 0.39 0.08 -0.55 8.37 8.56 1njaA1 LEU 201 HA 0.16 0.16 0.71 -0.75 4.35 4.63 1njaA1 LEU 201 HB2 0.10 -0.02 0.18 -0.04 1.64 1.86 1njaA1 LEU 201 HB3 0.09 -0.09 -0.21 -0.04 1.64 1.38 1njaA1 LEU 201 HG -0.06 0.13 -0.09 -0.04 1.64 1.58 1njaA1 LEU 201 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.76 1njaA1 LEU 201 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.53 1njaA1 TYR 202 H -0.29 0.63 0.40 -0.55 8.29 8.48 1njaA1 TYR 202 HA -0.10 0.26 1.09 -0.75 4.56 5.06 1njaA1 TYR 202 HB2 -0.28 0.05 0.05 -0.04 3.06 2.83 1njaA1 TYR 202 HB3 -0.23 -0.09 -0.01 -0.04 2.98 2.61 1njaA1 TYR 202 HD2 -0.31 -0.01 -0.21 -0.04 7.15 6.58 1njaA1 TYR 202 HE2 -0.21 0.00 -0.11 -0.04 6.85 6.49 1njaA1 GLN 203 H -0.04 0.53 0.41 -0.55 8.47 8.83 1njaA1 GLN 203 HA -0.09 0.26 1.07 -0.75 4.36 4.85 1njaA1 GLN 203 HB2 -0.04 -0.06 -0.15 -0.04 2.15 1.86 1njaA1 GLN 203 HB3 -0.02 -0.08 0.05 -0.04 2.02 1.93 1njaA1 GLN 203 HG2 0.07 0.28 -0.15 -0.04 2.40 2.55 1njaA1 GLN 203 HG3 0.02 -0.02 -0.17 -0.04 2.39 2.18 1njaA1 GLN 203 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1njaA1 GLN 203 HE22 0.08 0.04 -0.08 -0.04 7.69 7.69 1njaA1 PHE 204 H 0.15 0.68 0.35 -0.55 8.34 8.97 1njaA1 PHE 204 HA 0.10 0.28 1.06 -0.75 4.62 5.31 1njaA1 PHE 204 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 1njaA1 PHE 204 HB3 0.03 0.02 0.07 -0.04 3.06 3.13 1njaA1 PHE 204 HD2 0.03 0.08 -0.06 -0.04 7.28 7.29 1njaA1 PHE 204 HE2 0.06 -0.02 -0.14 -0.04 7.38 7.24 1njaA1 PHE 204 HZ -0.00 -0.05 -0.14 -0.04 7.32 7.09 1njaA1 TYR 205 H 0.33 0.42 0.37 -0.55 8.29 8.86 1njaA1 TYR 205 HA 0.07 0.16 0.75 -0.75 4.56 4.79 1njaA1 TYR 205 HB2 0.05 0.06 -0.29 -0.04 3.06 2.84 1njaA1 TYR 205 HB3 0.06 -0.09 -0.02 -0.04 2.98 2.89 1njaA1 TYR 205 HD2 0.05 -0.00 -0.13 -0.04 7.15 7.03 1njaA1 TYR 205 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.72 1njaA1 VAL 206 H -0.38 0.33 0.25 -0.55 8.24 7.90 1njaA1 VAL 206 HA -0.10 0.37 1.09 -0.75 4.13 4.73 1njaA1 VAL 206 HB -0.34 0.40 0.18 -0.04 2.12 2.31 1njaA1 VAL 206 HG13 -0.28 -0.02 -0.17 -0.04 0.97 0.46 1njaA1 VAL 206 HG23 -0.10 -0.02 -0.14 -0.04 0.95 0.65 1njaA1 ASN 207 H -0.08 0.58 0.29 -0.55 8.53 8.78 1njaA1 ASN 207 HA 0.22 0.04 0.44 -0.75 4.76 4.71 1njaA1 ASN 207 HB2 -0.20 0.19 -0.13 -0.04 2.88 2.70 1njaA1 ASN 207 HB3 0.08 -0.01 -0.10 -0.04 2.79 2.72 1njaA1 ASN 207 HD21 0.07 -0.02 0.00 -0.04 7.03 7.05 1njaA1 ASN 207 HD22 0.17 0.01 -0.04 -0.04 7.74 7.83 1njaA1 ASP 208 H 0.12 0.18 0.15 -0.55 8.40 8.30 1njaA1 ASP 208 HA 0.06 0.04 0.35 -0.75 4.63 4.33 1njaA1 ASP 208 HB2 0.07 0.18 -0.13 -0.04 2.71 2.78 1njaA1 ASP 208 HB3 0.05 0.03 0.19 -0.04 2.70 2.93 1njaA1 GLY 209 H 0.01 -0.02 -0.56 -0.55 8.43 7.30 1njaA1 GLY 209 HA2 -0.03 0.04 0.26 -0.51 4.01 3.77 1njaA1 GLY 209 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 1njaA1 LYS 210 H 0.02 0.46 -0.21 -0.55 8.42 8.14 1njaA1 LYS 210 HA 0.03 0.38 0.96 -0.75 4.32 4.94 1njaA1 LYS 210 HB2 0.07 -0.02 -0.02 -0.04 1.87 1.86 1njaA1 LYS 210 HB3 0.07 -0.05 -0.28 -0.04 1.79 1.49 1njaA1 LYS 210 HG2 0.06 0.10 -0.22 -0.04 1.46 1.35 1njaA1 LYS 210 HG3 0.04 0.02 -0.30 -0.04 1.46 1.18 1njaA1 LYS 210 HD2 0.04 0.25 -0.10 -0.04 1.69 1.84 1njaA1 LYS 210 HD3 0.06 -0.07 -0.07 -0.04 1.68 1.56 1njaA1 LYS 210 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 1njaA1 LYS 210 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.93 1njaA1 LEU 211 H 0.05 0.62 0.33 -0.55 8.37 8.82 1njaA1 LEU 211 HA 0.08 0.30 1.05 -0.75 4.35 5.03 1njaA1 LEU 211 HB2 0.01 0.01 0.02 -0.04 1.64 1.63 1njaA1 LEU 211 HB3 0.06 0.01 0.15 -0.04 1.64 1.82 1njaA1 LEU 211 HG 0.26 -0.00 -0.20 -0.04 1.64 1.65 1njaA1 LEU 211 HD13 0.09 0.03 0.02 -0.04 0.93 1.03 1njaA1 LEU 211 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 1njaA1 SER 212 H 0.22 0.67 0.47 -0.55 8.46 9.28 1njaA1 SER 212 HA 0.13 0.31 1.00 -0.75 4.49 5.17 1njaA1 SER 212 HB2 0.23 0.04 0.06 -0.04 3.95 4.24 1njaA1 SER 212 HB3 0.08 -0.01 0.02 -0.04 3.93 3.97 1njaA1 LEU 213 H 0.12 0.41 0.34 -0.55 8.37 8.69 1njaA1 LEU 213 HA -0.09 0.44 1.05 -0.75 4.35 4.99 1njaA1 LEU 213 HB2 -0.06 0.01 -0.09 -0.04 1.64 1.45 1njaA1 LEU 213 HB3 0.06 -0.04 0.13 -0.04 1.64 1.75 1njaA1 LEU 213 HG -0.52 0.05 -0.06 -0.04 1.64 1.07 1njaA1 LEU 213 HD13 -0.36 0.01 -0.09 -0.04 0.93 0.45 1njaA1 LEU 213 HD23 -0.11 -0.02 -0.34 -0.04 0.89 0.37 1njaA1 GLN 214 H -0.06 0.57 0.38 -0.55 8.47 8.80 1njaA1 GLN 214 HA -0.06 0.26 1.12 -0.75 4.36 4.93 1njaA1 GLN 214 HB2 -0.07 -0.01 -0.04 -0.04 2.15 2.00 1njaA1 GLN 214 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1njaA1 GLN 214 HG2 -0.03 -0.00 -0.36 -0.04 2.40 1.97 1njaA1 GLN 214 HG3 -0.09 0.02 -0.04 -0.04 2.39 2.23 1njaA1 GLN 214 HE21 -0.05 0.00 -0.10 -0.04 6.97 6.78 1njaA1 GLN 214 HE22 -0.06 -0.02 -0.13 -0.04 7.69 7.44 1njaA1 LEU 215 H -0.08 0.64 0.40 -0.55 8.37 8.78 1njaA1 LEU 215 HA -0.03 0.19 1.04 -0.75 4.35 4.79 1njaA1 LEU 215 HB2 -0.24 -0.00 -0.00 -0.04 1.64 1.36 1njaA1 LEU 215 HB3 -0.21 -0.04 0.16 -0.04 1.64 1.50 1njaA1 LEU 215 HG -1.33 -0.01 -0.08 -0.04 1.64 0.19 1njaA1 LEU 215 HD13 -0.44 -0.02 -0.13 -0.04 0.93 0.31 1njaA1 LEU 215 HD23 -0.04 -0.00 -0.23 -0.04 0.89 0.57 1njaA1 TYR 216 H 0.13 0.84 0.37 -0.55 8.29 9.09 1njaA1 TYR 216 HA -0.06 0.23 0.97 -0.75 4.56 4.96 1njaA1 TYR 216 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.99 1njaA1 TYR 216 HB3 -0.01 -0.04 0.18 -0.04 2.98 3.08 1njaA1 TYR 216 HD2 -0.04 -0.06 -0.16 -0.04 7.15 6.85 1njaA1 TYR 216 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.60 1njaA1 GLN 217 H -0.43 0.79 0.21 -0.55 8.47 8.49 1njaA1 GLN 217 HA 0.08 0.25 1.16 -0.75 4.36 5.10 1njaA1 GLN 217 HB2 0.11 -0.03 -0.07 -0.04 2.15 2.12 1njaA1 GLN 217 HB3 -0.11 -0.04 0.07 -0.04 2.02 1.90 1njaA1 GLN 217 HG2 0.17 0.00 -0.22 -0.04 2.40 2.31 1njaA1 GLN 217 HG3 0.29 0.01 -0.32 -0.04 2.39 2.33 1njaA1 GLN 217 HE21 0.36 -0.14 -0.06 -0.04 6.97 7.08 1njaA1 GLN 217 HE22 0.22 0.47 0.17 -0.04 7.69 8.50 1njaA1 ARG 218 H 0.09 0.33 0.23 -0.55 8.46 8.56 1njaA1 ARG 218 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1njaA1 ARG 218 HB2 0.09 -0.00 0.10 -0.04 1.90 2.05 1njaA1 ARG 218 HB3 0.10 0.01 0.14 -0.04 1.80 2.01 1njaA1 ARG 218 HG2 0.17 0.09 0.27 -0.04 1.67 2.16 1njaA1 ARG 218 HG3 0.16 -0.03 -0.05 -0.04 1.67 1.71 1njaA1 ARG 218 HD2 0.10 -0.05 -0.04 -0.04 3.22 3.18 1njaA1 ARG 218 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1njaA1 SER 219 H 0.13 0.25 -0.13 -0.55 8.46 8.17 1njaA1 SER 219 HA 0.22 0.19 0.87 -0.75 4.49 5.02 1njaA1 SER 219 HB2 0.19 0.06 -0.18 -0.04 3.95 3.97 1njaA1 SER 219 HB3 0.20 -0.03 0.01 -0.04 3.93 4.06 1njaA1 ALA 220 H 0.10 0.69 0.27 -0.55 8.40 8.92 1njaA1 ALA 220 HA 0.11 0.09 0.83 -0.75 4.34 4.62 1njaA1 ALA 220 HB3 0.28 0.01 -0.18 -0.04 1.41 1.47 1njaA1 ASP 221 H 0.06 0.17 0.09 -0.55 8.40 8.17 1njaA1 ASP 221 HA -0.21 0.29 0.75 -0.75 4.63 4.70 1njaA1 ASP 221 HB2 0.22 0.13 0.12 -0.04 2.71 3.14 1njaA1 ASP 221 HB3 0.16 -0.11 0.29 -0.04 2.70 3.00 1njaA1 ILE 222 H -0.09 0.72 0.20 -0.55 8.25 8.53 1njaA1 ILE 222 HA 0.08 -0.00 0.28 -0.75 4.18 3.78 1njaA1 ILE 222 HB -0.00 0.01 0.03 -0.04 1.89 1.88 1njaA1 ILE 222 HG12 -0.25 0.09 -0.19 -0.04 1.49 1.10 1njaA1 ILE 222 HG13 -0.28 -0.01 -0.08 -0.04 1.21 0.80 1njaA1 ILE 222 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.61 1njaA1 ILE 222 HD13 -0.25 -0.02 -0.11 -0.04 0.88 0.47 1njaA1 PHE 223 H 0.33 0.04 -0.11 -0.55 8.34 8.05 1njaA1 PHE 223 HA 0.21 0.15 0.28 -0.75 4.62 4.51 1njaA1 PHE 223 HB2 0.13 -0.01 0.08 -0.04 3.15 3.32 1njaA1 PHE 223 HB3 0.12 -0.11 0.11 -0.04 3.06 3.14 1njaA1 PHE 223 HD2 -0.32 -0.03 -0.08 -0.04 7.28 6.82 1njaA1 PHE 223 HE2 -0.06 0.04 -0.20 -0.04 7.38 7.12 1njaA1 PHE 223 HZ -0.01 0.03 -0.21 -0.04 7.32 7.10 1njaA1 LEU 224 H 0.23 -0.03 -0.01 -0.55 8.37 8.01 1njaA1 LEU 224 HA -0.19 0.21 0.63 -0.75 4.35 4.25 1njaA1 LEU 224 HB2 0.20 -0.10 0.13 -0.04 1.64 1.83 1njaA1 LEU 224 HB3 0.05 0.00 -0.04 -0.04 1.64 1.61 1njaA1 LEU 224 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1njaA1 LEU 224 HD13 -0.11 0.02 -0.09 -0.04 0.93 0.71 1njaA1 LEU 224 HD23 0.22 0.00 -0.10 -0.04 0.89 0.97 1njaA1 GLY 225 H 0.15 0.20 0.04 -0.55 8.43 8.27 1njaA1 GLY 225 HA2 0.12 0.10 0.58 -0.51 4.01 4.30 1njaA1 GLY 225 HA3 0.17 -0.11 0.34 -0.51 4.01 3.90 1njaA1 VAL 226 H 0.24 0.51 -0.02 -0.55 8.24 8.42 1njaA1 VAL 226 HA 0.41 -0.06 0.33 -0.75 4.13 4.06 1njaA1 VAL 226 HB 0.47 0.35 0.14 -0.04 2.12 3.03 1njaA1 VAL 226 HG13 0.53 -0.01 -0.18 -0.04 0.97 1.26 1njaA1 VAL 226 HG23 0.32 -0.03 -0.17 -0.04 0.95 1.02 1njaA1 PRO 227 HA -0.17 0.02 0.32 -0.51 4.44 4.11 1njaA1 PRO 227 HB2 0.01 0.02 -0.00 -0.04 2.28 2.26 1njaA1 PRO 227 HB3 -0.20 0.00 0.02 -0.04 2.02 1.80 1njaA1 PRO 227 HG2 -0.13 0.30 0.07 -0.04 2.03 2.22 1njaA1 PRO 227 HG3 -0.44 -0.04 0.04 -0.04 2.03 1.55 1njaA1 PRO 227 HD2 0.13 0.03 -0.64 -0.04 3.68 3.16 1njaA1 PRO 227 HD3 0.24 0.39 0.06 -0.04 3.65 4.30 1njaA1 PHE 228 H 0.38 0.30 -0.23 -0.55 8.34 8.24 1njaA1 PHE 228 HA 0.01 0.02 0.43 -0.75 4.62 4.33 1njaA1 PHE 228 HB2 0.07 0.17 0.19 -0.04 3.15 3.54 1njaA1 PHE 228 HB3 0.06 -0.06 -0.01 -0.04 3.06 3.01 1njaA1 PHE 228 HD2 -0.00 0.05 0.03 -0.04 7.28 7.31 1njaA1 PHE 228 HE2 -0.02 0.00 0.01 -0.04 7.38 7.33 1njaA1 PHE 228 HZ 0.00 -0.01 0.05 -0.04 7.32 7.31 1njaA1 CYS 229 H 0.30 0.50 -0.07 -0.55 8.50 8.67 1njaA1 CYS 229 HA 0.11 -0.06 0.29 -0.75 4.58 4.16 1njaA1 CYS 229 HB2 0.35 -0.01 0.04 -0.04 2.97 3.31 1njaA1 CYS 229 HB3 0.37 0.14 0.11 -0.04 2.97 3.54 1njaA1 ILE 230 H 0.16 0.67 -0.14 -0.55 8.25 8.39 1njaA1 ILE 230 HA 0.16 -0.02 0.32 -0.75 4.18 3.89 1njaA1 ILE 230 HB -0.09 0.15 0.07 -0.04 1.89 1.98 1njaA1 ILE 230 HG12 0.60 -0.07 -0.05 -0.04 1.49 1.93 1njaA1 ILE 230 HG13 0.35 0.22 -0.03 -0.04 1.21 1.72 1njaA1 ILE 230 HG23 -0.40 -0.02 -0.11 -0.04 0.93 0.36 1njaA1 ILE 230 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 1njaA1 ALA 231 H -0.08 0.41 -0.24 -0.55 8.40 7.95 1njaA1 ALA 231 HA -0.33 0.05 0.38 -0.75 4.34 3.69 1njaA1 ALA 231 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1njaA1 SER 232 H -0.03 0.67 0.03 -0.55 8.46 8.58 1njaA1 SER 232 HA -0.06 0.00 0.32 -0.75 4.49 4.00 1njaA1 SER 232 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1njaA1 SER 232 HB3 -0.12 0.07 0.08 -0.04 3.93 3.92 1njaA1 TYR 233 H -0.21 0.60 -0.20 -0.55 8.29 7.92 1njaA1 TYR 233 HA -0.28 0.02 0.57 -0.75 4.56 4.12 1njaA1 TYR 233 HB2 -0.83 0.17 0.03 -0.04 3.06 2.39 1njaA1 TYR 233 HB3 -0.73 -0.02 -0.02 -0.04 2.98 2.18 1njaA1 TYR 233 HD2 -0.46 0.11 -0.01 -0.04 7.15 6.74 1njaA1 TYR 233 HE2 -0.80 -0.02 -0.07 -0.04 6.85 5.93 1njaA1 ALA 234 H -0.39 0.37 -0.34 -0.55 8.40 7.49 1njaA1 ALA 234 HA -0.31 0.04 0.53 -0.75 4.34 3.85 1njaA1 ALA 234 HB3 -0.50 0.05 0.11 -0.04 1.41 1.02 1njaA1 LEU 235 H 0.11 0.53 -0.21 -0.55 8.37 8.26 1njaA1 LEU 235 HA 0.36 0.05 0.35 -0.75 4.35 4.35 1njaA1 LEU 235 HB2 0.29 0.06 0.04 -0.04 1.64 2.00 1njaA1 LEU 235 HB3 0.04 0.16 0.13 -0.04 1.64 1.92 1njaA1 LEU 235 HG 0.02 -0.02 -0.17 -0.04 1.64 1.42 1njaA1 LEU 235 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1njaA1 LEU 235 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1njaA1 LEU 236 H -0.07 0.42 -0.14 -0.55 8.37 8.04 1njaA1 LEU 236 HA 0.00 -0.01 0.28 -0.75 4.35 3.87 1njaA1 LEU 236 HB2 -0.20 0.10 0.15 -0.04 1.64 1.65 1njaA1 LEU 236 HB3 -0.09 0.10 -0.01 -0.04 1.64 1.60 1njaA1 LEU 236 HG -0.05 -0.01 -0.02 -0.04 1.64 1.51 1njaA1 LEU 236 HD13 -0.54 -0.00 -0.08 -0.04 0.93 0.27 1njaA1 LEU 236 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1njaA1 THR 237 H -0.04 0.46 -0.35 -0.55 8.28 7.80 1njaA1 THR 237 HA 0.16 -0.03 0.26 -0.75 4.39 4.02 1njaA1 THR 237 HB -0.10 0.14 0.05 -0.04 4.32 4.37 1njaA1 THR 237 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 1njaA1 HIS 238 H 0.10 0.38 -0.49 -0.55 8.41 7.85 1njaA1 HIS 238 HA 0.07 0.06 0.47 -0.75 4.63 4.47 1njaA1 HIS 238 HB2 0.07 0.12 0.17 -0.04 3.26 3.59 1njaA1 HIS 238 HB3 0.01 -0.06 -0.08 -0.04 3.20 3.04 1njaA1 HIS 238 HD2 0.07 -0.02 0.01 -0.04 6.97 6.99 1njaA1 HIS 238 HE1 0.38 -0.00 -0.04 -0.04 7.75 8.05 1njaA1 LEU 239 H 0.07 0.58 0.03 -0.55 8.37 8.49 1njaA1 LEU 239 HA -0.13 0.04 0.35 -0.75 4.35 3.86 1njaA1 LEU 239 HB2 -0.04 0.08 0.14 -0.04 1.64 1.78 1njaA1 LEU 239 HB3 -0.14 -0.04 -0.03 -0.04 1.64 1.39 1njaA1 LEU 239 HG -0.52 -0.01 -0.03 -0.04 1.64 1.04 1njaA1 LEU 239 HD13 -0.11 0.02 -0.08 -0.04 0.93 0.72 1njaA1 LEU 239 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.66 1njaA1 VAL 240 H -0.01 0.63 -0.03 -0.55 8.24 8.28 1njaA1 VAL 240 HA -0.14 -0.03 0.36 -0.75 4.13 3.56 1njaA1 VAL 240 HB -0.05 0.09 0.02 -0.04 2.12 2.14 1njaA1 VAL 240 HG13 -0.46 -0.01 -0.10 -0.04 0.97 0.36 1njaA1 VAL 240 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1njaA1 ALA 241 H 0.02 0.38 -0.39 -0.55 8.40 7.87 1njaA1 ALA 241 HA -0.04 -0.05 0.27 -0.75 4.34 3.77 1njaA1 ALA 241 HB3 0.06 0.06 -0.03 -0.04 1.41 1.45 1njaA1 HIS 242 H 0.09 0.40 -0.42 -0.55 8.41 7.94 1njaA1 HIS 242 HA 0.03 0.05 0.50 -0.75 4.63 4.45 1njaA1 HIS 242 HB2 0.01 -0.02 0.07 -0.04 3.26 3.29 1njaA1 HIS 242 HB3 -0.10 0.13 0.19 -0.04 3.20 3.38 1njaA1 HIS 242 HD2 -0.00 -0.10 -0.13 -0.04 6.97 6.69 1njaA1 HIS 242 HE1 0.10 -0.07 -0.10 -0.04 7.75 7.63 1njaA1 GLU 243 H -0.04 0.39 -0.00 -0.55 8.60 8.40 1njaA1 GLU 243 HA -0.09 0.07 0.55 -0.75 4.29 4.06 1njaA1 GLU 243 HB2 -0.15 -0.09 0.19 -0.04 2.09 1.99 1njaA1 GLU 243 HB3 -0.15 0.13 0.29 -0.04 1.99 2.22 1njaA1 GLU 243 HG2 -0.18 -0.05 -0.03 -0.04 2.34 2.04 1njaA1 GLU 243 HG3 -0.13 0.07 -0.30 -0.04 2.34 1.94 1njaA1 CYS 244 H -0.11 0.63 0.05 -0.55 8.50 8.53 1njaA1 CYS 244 HA -0.12 0.03 0.34 -0.75 4.58 4.08 1njaA1 CYS 244 HB2 -0.11 -0.02 -0.04 -0.04 2.97 2.76 1njaA1 CYS 244 HB3 -0.12 0.02 -0.03 -0.04 2.97 2.80 1njaA1 GLY 245 H -0.10 0.18 -0.73 -0.55 8.43 7.24 1njaA1 GLY 245 HA2 -0.08 0.05 0.30 -0.51 4.01 3.77 1njaA1 GLY 245 HA3 -0.09 -0.02 0.45 -0.51 4.01 3.84 1njaA1 LEU 246 H -0.03 0.52 0.09 -0.55 8.37 8.41 1njaA1 LEU 246 HA -0.02 0.15 0.85 -0.75 4.35 4.57 1njaA1 LEU 246 HB2 -0.03 -0.10 0.00 -0.04 1.64 1.47 1njaA1 LEU 246 HB3 -0.01 0.07 0.02 -0.04 1.64 1.67 1njaA1 LEU 246 HG -0.07 -0.09 -0.17 -0.04 1.64 1.27 1njaA1 LEU 246 HD13 -0.08 0.05 -0.33 -0.04 0.93 0.52 1njaA1 LEU 246 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 1njaA1 GLU 247 H 0.01 0.67 0.40 -0.55 8.60 9.14 1njaA1 GLU 247 HA 0.06 0.11 0.76 -0.75 4.29 4.47 1njaA1 GLU 247 HB2 0.04 0.06 0.05 -0.04 2.09 2.19 1njaA1 GLU 247 HB3 0.05 -0.00 0.09 -0.04 1.99 2.09 1njaA1 GLU 247 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 1njaA1 GLU 247 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 1njaA1 VAL 248 H 0.10 0.13 0.16 -0.55 8.24 8.08 1njaA1 VAL 248 HA 0.05 0.10 0.77 -0.75 4.13 4.29 1njaA1 VAL 248 HB 0.15 0.01 0.08 -0.04 2.12 2.31 1njaA1 VAL 248 HG13 0.15 0.00 -0.14 -0.04 0.97 0.94 1njaA1 VAL 248 HG23 -0.26 0.03 -0.10 -0.04 0.95 0.58 1njaA1 GLY 249 H 0.06 0.62 0.26 -0.55 8.43 8.83 1njaA1 GLY 249 HA2 0.07 0.12 0.78 -0.51 4.01 4.47 1njaA1 GLY 249 HA3 0.08 -0.02 0.26 -0.51 4.01 3.83 1njaA1 GLU 250 H 0.08 0.12 0.19 -0.55 8.60 8.44 1njaA1 GLU 250 HA 0.10 0.12 1.23 -0.75 4.29 4.99 1njaA1 GLU 250 HB2 0.03 -0.03 -0.04 -0.04 2.09 2.01 1njaA1 GLU 250 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 1njaA1 GLU 250 HG2 0.05 -0.02 -0.16 -0.04 2.34 2.17 1njaA1 GLU 250 HG3 0.05 -0.04 -0.11 -0.04 2.34 2.20 1njaA1 PHE 251 H 0.20 0.52 0.44 -0.55 8.34 8.95 1njaA1 PHE 251 HA 0.01 0.21 0.97 -0.75 4.62 5.05 1njaA1 PHE 251 HB2 -0.01 0.06 0.07 -0.04 3.15 3.23 1njaA1 PHE 251 HB3 0.11 -0.04 0.22 -0.04 3.06 3.31 1njaA1 PHE 251 HD2 -0.07 0.05 0.02 -0.04 7.28 7.23 1njaA1 PHE 251 HE2 -0.18 -0.07 -0.08 -0.04 7.38 7.02 1njaA1 PHE 251 HZ -0.71 -0.06 -0.15 -0.04 7.32 6.36 1njaA1 ILE 252 H -0.11 0.72 0.40 -0.55 8.25 8.71 1njaA1 ILE 252 HA -0.34 0.23 1.10 -0.75 4.18 4.42 1njaA1 ILE 252 HB -0.14 -0.04 0.19 -0.04 1.89 1.86 1njaA1 ILE 252 HG12 -0.12 -0.00 -0.14 -0.04 1.49 1.18 1njaA1 ILE 252 HG13 -0.08 -0.13 -0.43 -0.04 1.21 0.54 1njaA1 ILE 252 HG23 -0.15 -0.00 -0.15 -0.04 0.93 0.58 1njaA1 ILE 252 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.60 1njaA1 HIS 253 H -0.29 0.78 0.36 -0.55 8.41 8.71 1njaA1 HIS 253 HA -0.40 0.12 0.99 -0.75 4.63 4.59 1njaA1 HIS 253 HB2 -0.41 0.01 -0.01 -0.04 3.26 2.81 1njaA1 HIS 253 HB3 -0.09 -0.04 0.15 -0.04 3.20 3.17 1njaA1 HIS 253 HD2 -0.57 0.16 -0.10 -0.04 6.97 6.42 1njaA1 HIS 253 HE1 0.26 -0.03 -0.10 -0.04 7.75 7.83 1njaA1 THR 254 H -0.15 0.72 0.36 -0.55 8.28 8.65 1njaA1 THR 254 HA -0.12 0.26 1.10 -0.75 4.39 4.87 1njaA1 THR 254 HB -0.06 0.02 0.22 -0.04 4.32 4.46 1njaA1 THR 254 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1njaA1 PHE 255 H 0.07 0.70 0.39 -0.55 8.34 8.94 1njaA1 PHE 255 HA -0.25 0.23 0.98 -0.75 4.62 4.83 1njaA1 PHE 255 HB2 -0.08 -0.01 -0.11 -0.04 3.15 2.90 1njaA1 PHE 255 HB3 -0.10 -0.06 -0.28 -0.04 3.06 2.58 1njaA1 PHE 255 HD2 -0.06 0.04 -0.25 -0.04 7.28 6.96 1njaA1 PHE 255 HE2 -0.15 -0.02 -0.19 -0.04 7.38 6.98 1njaA1 PHE 255 HZ -0.44 -0.01 -0.15 -0.04 7.32 6.68 1njaA1 GLY 256 H -0.03 0.41 -0.00 -0.55 8.43 8.26 1njaA1 GLY 256 HA2 -0.28 0.10 0.86 -0.51 4.01 4.17 1njaA1 GLY 256 HA3 0.04 0.10 0.47 -0.51 4.01 4.11 1njaA1 ASP 257 H 0.20 0.74 0.28 -0.55 8.40 9.07 1njaA1 ASP 257 HA 0.28 0.29 0.77 -0.75 4.63 5.21 1njaA1 ASP 257 HB2 0.20 0.02 0.14 -0.04 2.71 3.03 1njaA1 ASP 257 HB3 0.21 -0.10 0.36 -0.04 2.70 3.14 1njaA1 ALA 258 H 0.07 0.51 0.17 -0.55 8.40 8.61 1njaA1 ALA 258 HA -0.10 -0.03 0.62 -0.75 4.34 4.07 1njaA1 ALA 258 HB3 -0.37 -0.00 -0.00 -0.04 1.41 0.99 1njaA1 HIS 259 H -0.25 0.49 0.41 -0.55 8.41 8.52 1njaA1 HIS 259 HA -0.09 0.31 1.02 -0.75 4.63 5.11 1njaA1 HIS 259 HB2 -0.23 -0.02 -0.07 -0.04 3.26 2.89 1njaA1 HIS 259 HB3 -0.11 0.05 -0.26 -0.04 3.20 2.84 1njaA1 HIS 259 HD2 -0.01 0.37 -0.07 -0.04 6.97 7.21 1njaA1 HIS 259 HE1 0.04 -0.05 -0.13 -0.04 7.75 7.57 1njaA1 LEU 260 H 0.03 0.73 0.35 -0.55 8.37 8.94 1njaA1 LEU 260 HA 0.08 -0.05 0.95 -0.75 4.35 4.58 1njaA1 LEU 260 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 1njaA1 LEU 260 HB3 0.10 0.05 0.08 -0.04 1.64 1.83 1njaA1 LEU 260 HG 0.08 0.06 -0.12 -0.04 1.64 1.61 1njaA1 LEU 260 HD13 0.23 -0.05 0.09 -0.04 0.93 1.16 1njaA1 LEU 260 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 1njaA1 TYR 261 H 0.19 0.05 0.16 -0.55 8.29 8.14 1njaA1 TYR 261 HA -0.03 0.23 0.68 -0.75 4.56 4.70 1njaA1 TYR 261 HB2 -0.48 -0.06 0.10 -0.04 3.06 2.58 1njaA1 TYR 261 HB3 -0.23 0.01 0.03 -0.04 2.98 2.76 1njaA1 TYR 261 HD2 0.03 0.18 0.08 -0.04 7.15 7.39 1njaA1 TYR 261 HE2 0.08 -0.09 -0.04 -0.04 6.85 6.75 1njaA1 VAL 262 H 0.07 0.79 0.34 -0.55 8.24 8.88 1njaA1 VAL 262 HA 0.22 0.07 0.32 -0.75 4.13 3.99 1njaA1 VAL 262 HB 0.17 -0.02 -0.00 -0.04 2.12 2.23 1njaA1 VAL 262 HG13 0.17 0.04 -0.14 -0.04 0.97 1.00 1njaA1 VAL 262 HG23 0.11 0.11 -0.02 -0.04 0.95 1.11 1njaA1 ASN 263 H 0.04 0.14 -0.28 -0.55 8.53 7.88 1njaA1 ASN 263 HA 0.06 0.14 0.55 -0.75 4.76 4.76 1njaA1 ASN 263 HB2 0.04 0.03 0.20 -0.04 2.88 3.11 1njaA1 ASN 263 HB3 0.04 0.02 0.06 -0.04 2.79 2.86 1njaA1 ASN 263 HD21 -0.08 0.02 -0.06 -0.04 7.03 6.87 1njaA1 ASN 263 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1njaA1 HIS 264 H 0.11 0.49 -0.57 -0.55 8.41 7.89 1njaA1 HIS 264 HA -0.10 0.20 0.88 -0.75 4.63 4.85 1njaA1 HIS 264 HB2 0.09 0.17 0.08 -0.04 3.26 3.56 1njaA1 HIS 264 HB3 -0.20 -0.08 0.11 -0.04 3.20 2.99 1njaA1 HIS 264 HD2 0.06 0.26 -0.03 -0.04 6.97 7.21 1njaA1 HIS 264 HE1 0.23 -0.09 0.01 -0.04 7.75 7.86 1njaA1 LEU 265 H 0.07 0.38 0.05 -0.55 8.37 8.33 1njaA1 LEU 265 HA -0.02 0.04 0.30 -0.75 4.35 3.92 1njaA1 LEU 265 HB2 0.05 0.13 0.21 -0.04 1.64 1.99 1njaA1 LEU 265 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.58 1njaA1 LEU 265 HG -0.06 0.04 0.03 -0.04 1.64 1.61 1njaA1 LEU 265 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 1njaA1 LEU 265 HD23 0.18 0.06 0.07 -0.04 0.89 1.16 1njaA1 ASP 266 H -0.01 0.13 -0.16 -0.55 8.40 7.81 1njaA1 ASP 266 HA -0.03 0.12 0.42 -0.75 4.63 4.39 1njaA1 ASP 266 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.69 1njaA1 ASP 266 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 1njaA1 GLN 267 H -0.12 0.09 -0.22 -0.55 8.47 7.67 1njaA1 GLN 267 HA -0.10 0.06 0.31 -0.75 4.36 3.88 1njaA1 GLN 267 HB2 -0.64 0.09 0.13 -0.04 2.15 1.70 1njaA1 GLN 267 HB3 -0.48 0.01 -0.04 -0.04 2.02 1.46 1njaA1 GLN 267 HG2 -0.06 0.25 0.11 -0.04 2.40 2.65 1njaA1 GLN 267 HG3 -0.05 -0.03 0.07 -0.04 2.39 2.34 1njaA1 GLN 267 HE21 0.08 0.10 0.14 -0.04 6.97 7.25 1njaA1 GLN 267 HE22 0.06 0.05 0.21 -0.04 7.69 7.96 1njaA1 ILE 268 H -0.31 0.61 -0.10 -0.55 8.25 7.90 1njaA1 ILE 268 HA -0.06 0.01 0.35 -0.75 4.18 3.73 1njaA1 ILE 268 HB -0.17 -0.03 0.04 -0.04 1.89 1.69 1njaA1 ILE 268 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 1njaA1 ILE 268 HG13 0.01 0.03 -0.06 -0.04 1.21 1.14 1njaA1 ILE 268 HG23 -0.06 0.05 -0.05 -0.04 0.93 0.82 1njaA1 ILE 268 HD13 0.30 -0.02 -0.02 -0.04 0.88 1.10 1njaA1 LYS 269 H -0.08 0.43 -0.35 -0.55 8.42 7.87 1njaA1 LYS 269 HA -0.03 0.00 0.34 -0.75 4.32 3.87 1njaA1 LYS 269 HB2 -0.04 0.10 0.16 -0.04 1.87 2.05 1njaA1 LYS 269 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 1njaA1 LYS 269 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.29 1njaA1 LYS 269 HG3 -0.05 0.37 0.12 -0.04 1.46 1.86 1njaA1 LYS 269 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 1njaA1 LYS 269 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.56 1njaA1 LYS 269 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.83 1njaA1 LYS 269 HE3 -0.03 0.01 -0.20 -0.04 2.99 2.72 1njaA1 GLU 270 H -0.04 0.35 -0.39 -0.55 8.60 7.97 1njaA1 GLU 270 HA -0.01 0.01 0.44 -0.75 4.29 3.98 1njaA1 GLU 270 HB2 -0.00 0.30 0.24 -0.04 2.09 2.59 1njaA1 GLU 270 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1njaA1 GLU 270 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 1njaA1 GLU 270 HG3 -0.02 0.07 -0.06 -0.04 2.34 2.29 1njaA1 GLN 271 H 0.03 0.37 -0.03 -0.55 8.47 8.29 1njaA1 GLN 271 HA -0.02 0.09 0.41 -0.75 4.36 4.09 1njaA1 GLN 271 HB2 0.12 0.10 0.19 -0.04 2.15 2.52 1njaA1 GLN 271 HB3 0.11 -0.05 -0.09 -0.04 2.02 1.95 1njaA1 GLN 271 HG2 0.09 0.20 -0.02 -0.04 2.40 2.63 1njaA1 GLN 271 HG3 0.24 -0.02 -0.01 -0.04 2.39 2.56 1njaA1 GLN 271 HE21 0.21 -0.07 -0.13 -0.04 6.97 6.94 1njaA1 GLN 271 HE22 0.13 0.00 -0.15 -0.04 7.69 7.63 1njaA1 LEU 272 H 0.00 0.47 -0.17 -0.55 8.37 8.13 1njaA1 LEU 272 HA -0.00 0.02 0.36 -0.75 4.35 3.97 1njaA1 LEU 272 HB2 -0.02 0.09 0.03 -0.04 1.64 1.70 1njaA1 LEU 272 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 1njaA1 LEU 272 HG -0.00 0.22 0.01 -0.04 1.64 1.83 1njaA1 LEU 272 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.67 1njaA1 LEU 272 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 1njaA1 SER 273 H -0.04 0.40 -0.66 -0.55 8.46 7.62 1njaA1 SER 273 HA -0.02 0.08 0.74 -0.75 4.49 4.53 1njaA1 SER 273 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.91 1njaA1 SER 273 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1njaA1 ARG 274 H -0.11 0.51 -0.06 -0.55 8.46 8.25 1njaA1 ARG 274 HA -0.18 0.04 0.67 -0.75 4.34 4.12 1njaA1 ARG 274 HB2 -0.38 0.08 0.12 -0.04 1.90 1.69 1njaA1 ARG 274 HB3 -1.22 -0.06 0.06 -0.04 1.80 0.53 1njaA1 ARG 274 HG2 -0.45 -0.07 0.01 -0.04 1.67 1.12 1njaA1 ARG 274 HG3 -0.22 0.09 0.07 -0.04 1.67 1.58 1njaA1 ARG 274 HD2 -0.27 0.10 0.14 -0.04 3.22 3.15 1njaA1 ARG 274 HD3 -0.89 -0.08 0.05 -0.04 3.22 2.26 1njaA1 THR 275 H 0.01 0.15 0.14 -0.55 8.28 8.04 1njaA1 THR 275 HA 0.02 0.21 0.89 -0.75 4.39 4.75 1njaA1 THR 275 HB 0.06 0.02 0.04 -0.04 4.32 4.40 1njaA1 THR 275 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1njaA1 PRO 276 HA 0.12 -0.09 0.30 -0.51 4.44 4.26 1njaA1 PRO 276 HB2 0.08 0.06 -0.04 -0.04 2.28 2.34 1njaA1 PRO 276 HB3 0.09 -0.09 0.03 -0.04 2.02 2.01 1njaA1 PRO 276 HG2 0.07 0.05 0.01 -0.04 2.03 2.12 1njaA1 PRO 276 HG3 0.07 -0.02 -0.00 -0.04 2.03 2.04 1njaA1 PRO 276 HD2 0.05 0.11 0.15 -0.04 3.68 3.95 1njaA1 PRO 276 HD3 0.04 0.28 0.21 -0.04 3.65 4.14 1njaA1 ARG 277 H 0.12 0.01 0.14 -0.55 8.46 8.17 1njaA1 ARG 277 HA 0.06 0.17 0.77 -0.75 4.34 4.59 1njaA1 ARG 277 HB2 0.06 -0.09 0.11 -0.04 1.90 1.95 1njaA1 ARG 277 HB3 0.02 0.11 0.09 -0.04 1.80 1.98 1njaA1 ARG 277 HG2 -0.05 -0.02 0.09 -0.04 1.67 1.65 1njaA1 ARG 277 HG3 0.01 0.00 0.07 -0.04 1.67 1.71 1njaA1 ARG 277 HD2 -0.08 0.00 -0.04 -0.04 3.22 3.07 1njaA1 ARG 277 HD3 0.04 -0.05 0.01 -0.04 3.22 3.17 1njaA1 PRO 278 HA 0.05 -0.05 0.48 -0.51 4.44 4.42 1njaA1 PRO 278 HB2 0.03 0.06 0.07 -0.04 2.28 2.39 1njaA1 PRO 278 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 1njaA1 PRO 278 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1njaA1 PRO 278 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1njaA1 PRO 278 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1njaA1 PRO 278 HD3 0.03 0.14 0.22 -0.04 3.65 3.99 1njaA1 ALA 279 H 0.07 -0.00 0.20 -0.55 8.40 8.11 1njaA1 ALA 279 HA 0.10 0.10 0.49 -0.75 4.34 4.27 1njaA1 ALA 279 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 1njaA1 PRO 280 HA 0.06 0.29 0.57 -0.51 4.44 4.84 1njaA1 PRO 280 HB2 -0.05 0.01 -0.07 -0.04 2.28 2.13 1njaA1 PRO 280 HB3 0.18 -0.02 0.02 -0.04 2.02 2.16 1njaA1 PRO 280 HG2 0.05 -0.07 0.08 -0.04 2.03 2.05 1njaA1 PRO 280 HG3 -0.05 -0.02 0.07 -0.04 2.03 1.99 1njaA1 PRO 280 HD2 0.10 0.13 0.34 -0.04 3.68 4.21 1njaA1 PRO 280 HD3 0.24 0.14 0.23 -0.04 3.65 4.22 1njaA1 THR 281 H -0.02 0.55 0.22 -0.55 8.28 8.47 1njaA1 THR 281 HA 0.00 0.12 0.94 -0.75 4.39 4.70 1njaA1 THR 281 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 1njaA1 THR 281 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.03 1njaA1 LEU 282 H -0.12 0.23 0.17 -0.55 8.37 8.10 1njaA1 LEU 282 HA -0.29 0.31 1.07 -0.75 4.35 4.69 1njaA1 LEU 282 HB2 -0.65 -0.05 -0.07 -0.04 1.64 0.83 1njaA1 LEU 282 HB3 -0.47 0.03 0.05 -0.04 1.64 1.21 1njaA1 LEU 282 HG -0.31 0.03 -0.10 -0.04 1.64 1.22 1njaA1 LEU 282 HD13 -0.77 -0.02 -0.14 -0.04 0.93 -0.04 1njaA1 LEU 282 HD23 -0.44 -0.00 -0.12 -0.04 0.89 0.29 1njaA1 GLN 283 H -0.16 0.59 0.32 -0.55 8.47 8.66 1njaA1 GLN 283 HA -0.12 0.14 0.73 -0.75 4.36 4.35 1njaA1 GLN 283 HB2 -0.06 0.08 0.04 -0.04 2.15 2.18 1njaA1 GLN 283 HB3 -0.07 0.04 -0.12 -0.04 2.02 1.82 1njaA1 GLN 283 HG2 -0.08 -0.05 -0.09 -0.04 2.40 2.14 1njaA1 GLN 283 HG3 -0.07 -0.04 0.05 -0.04 2.39 2.28 1njaA1 GLN 283 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 1njaA1 GLN 283 HE22 -0.04 0.06 -0.21 -0.04 7.69 7.45 1njaA1 LEU 284 H -0.11 0.17 0.11 -0.55 8.37 8.00 1njaA1 LEU 284 HA -0.03 0.25 0.99 -0.75 4.35 4.81 1njaA1 LEU 284 HB2 -0.37 0.04 -0.04 -0.04 1.64 1.23 1njaA1 LEU 284 HB3 0.03 0.06 0.03 -0.04 1.64 1.72 1njaA1 LEU 284 HG -0.18 0.02 -0.10 -0.04 1.64 1.34 1njaA1 LEU 284 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.76 1njaA1 LEU 284 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 1njaA1 ASN 285 H -0.13 0.52 0.28 -0.55 8.53 8.66 1njaA1 ASN 285 HA -0.08 0.05 0.42 -0.75 4.76 4.40 1njaA1 ASN 285 HB2 -0.24 0.02 0.22 -0.04 2.88 2.84 1njaA1 ASN 285 HB3 -0.37 -0.02 0.22 -0.04 2.79 2.57 1njaA1 ASN 285 HD21 -0.11 -0.01 -0.00 -0.04 7.03 6.87 1njaA1 ASN 285 HD22 -0.17 0.01 -0.01 -0.04 7.74 7.53 1njaA1 PRO 286 HA 0.23 0.15 0.34 -0.51 4.44 4.64 1njaA1 PRO 286 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 1njaA1 PRO 286 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 1njaA1 PRO 286 HG2 -0.00 -0.06 0.04 -0.04 2.03 1.97 1njaA1 PRO 286 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1njaA1 PRO 286 HD2 -0.03 -0.04 0.23 -0.04 3.68 3.80 1njaA1 PRO 286 HD3 -0.01 0.28 0.27 -0.04 3.65 4.14 1njaA1 ASP 287 H -0.04 -0.07 -0.42 -0.55 8.40 7.32 1njaA1 ASP 287 HA -0.07 0.12 0.56 -0.75 4.63 4.49 1njaA1 ASP 287 HB2 -0.07 -0.12 0.11 -0.04 2.71 2.59 1njaA1 ASP 287 HB3 -0.06 -0.01 0.01 -0.04 2.70 2.60 1njaA1 LYS 288 H -0.12 -0.06 -0.03 -0.55 8.42 7.65 1njaA1 LYS 288 HA -0.08 -0.08 0.20 -0.75 4.32 3.61 1njaA1 LYS 288 HB2 -0.29 0.04 0.03 -0.04 1.87 1.61 1njaA1 LYS 288 HB3 0.09 -0.00 -0.16 -0.04 1.79 1.68 1njaA1 LYS 288 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.35 1njaA1 LYS 288 HG3 -0.15 -0.06 0.03 -0.04 1.46 1.25 1njaA1 LYS 288 HD2 -0.38 -0.08 -0.01 -0.04 1.69 1.18 1njaA1 LYS 288 HD3 -0.07 0.08 -0.17 -0.04 1.68 1.48 1njaA1 LYS 288 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1njaA1 LYS 288 HE3 -0.10 -0.05 -0.01 -0.04 2.99 2.79 1njaA1 HIS 289 H 0.12 -0.11 0.09 -0.55 8.41 7.97 1njaA1 HIS 289 HA 0.12 0.33 0.84 -0.75 4.63 5.17 1njaA1 HIS 289 HB2 0.01 -0.17 0.12 -0.04 3.26 3.19 1njaA1 HIS 289 HB3 -0.06 0.06 0.04 -0.04 3.20 3.19 1njaA1 HIS 289 HD2 0.00 -0.18 -0.01 -0.04 6.97 6.73 1njaA1 HIS 289 HE1 -0.10 -0.03 0.05 -0.04 7.75 7.62 1njaA1 ASP 290 H 0.15 0.06 0.10 -0.55 8.40 8.18 1njaA1 ASP 290 HA -0.05 0.12 0.49 -0.75 4.63 4.44 1njaA1 ASP 290 HB2 0.07 0.08 0.15 -0.04 2.71 2.97 1njaA1 ASP 290 HB3 0.11 -0.02 0.20 -0.04 2.70 2.95 1njaA1 ILE 291 H -0.19 0.35 0.31 -0.55 8.25 8.18 1njaA1 ILE 291 HA -0.26 0.06 0.19 -0.75 4.18 3.42 1njaA1 ILE 291 HB -0.30 -0.04 -0.01 -0.04 1.89 1.51 1njaA1 ILE 291 HG12 -0.49 0.00 0.06 -0.04 1.49 1.01 1njaA1 ILE 291 HG13 -0.47 0.02 -0.20 -0.04 1.21 0.53 1njaA1 ILE 291 HG23 -0.37 0.04 -0.03 -0.04 0.93 0.53 1njaA1 ILE 291 HD13 -0.18 -0.00 -0.13 -0.04 0.88 0.53 1njaA1 PHE 292 H -0.17 0.03 -0.49 -0.55 8.34 7.17 1njaA1 PHE 292 HA 0.16 0.12 0.32 -0.75 4.62 4.47 1njaA1 PHE 292 HB2 0.06 -0.06 -0.01 -0.04 3.15 3.11 1njaA1 PHE 292 HB3 0.06 0.07 0.03 -0.04 3.06 3.18 1njaA1 PHE 292 HD2 0.08 0.02 -0.03 -0.04 7.28 7.31 1njaA1 PHE 292 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 1njaA1 PHE 292 HZ 0.05 -0.06 -0.14 -0.04 7.32 7.12 1njaA1 ASP 293 H 0.24 0.56 -0.30 -0.55 8.40 8.35 1njaA1 ASP 293 HA 0.12 0.12 0.58 -0.75 4.63 4.70 1njaA1 ASP 293 HB2 0.13 -0.07 0.03 -0.04 2.71 2.75 1njaA1 ASP 293 HB3 0.16 0.08 0.04 -0.04 2.70 2.94 1njaA1 PHE 294 H 0.42 0.45 -0.50 -0.55 8.34 8.16 1njaA1 PHE 294 HA 0.06 -0.05 0.37 -0.75 4.62 4.24 1njaA1 PHE 294 HB2 0.10 0.39 0.13 -0.04 3.15 3.73 1njaA1 PHE 294 HB3 0.06 -0.06 -0.16 -0.04 3.06 2.86 1njaA1 PHE 294 HD2 0.02 -0.03 -0.26 -0.04 7.28 6.97 1njaA1 PHE 294 HE2 -0.02 0.02 -0.32 -0.04 7.38 7.01 1njaA1 PHE 294 HZ -0.27 0.19 -0.11 -0.04 7.32 7.09 1njaA1 ASP 295 H -0.14 0.13 0.20 -0.55 8.40 8.04 1njaA1 ASP 295 HA 0.15 0.22 0.78 -0.75 4.63 5.03 1njaA1 ASP 295 HB2 0.06 0.18 -0.04 -0.04 2.71 2.86 1njaA1 ASP 295 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 1njaA1 MET 296 H 0.09 0.20 0.12 -0.55 8.47 8.34 1njaA1 MET 296 HA 0.03 0.09 0.27 -0.75 4.52 4.17 1njaA1 MET 296 HB2 0.08 0.01 0.15 -0.04 2.15 2.34 1njaA1 MET 296 HB3 0.03 0.05 0.03 -0.04 2.03 2.10 1njaA1 MET 296 HG2 -0.02 -0.02 -0.04 -0.04 2.63 2.50 1njaA1 MET 296 HG3 0.01 0.00 -0.00 -0.04 2.56 2.53 1njaA1 MET 296 HE3 -0.01 0.02 0.06 -0.04 2.10 2.14 1njaA1 LYS 297 H -0.00 0.07 -0.16 -0.55 8.42 7.77 1njaA1 LYS 297 HA -0.02 0.15 0.45 -0.75 4.32 4.15 1njaA1 LYS 297 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 1njaA1 LYS 297 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 1njaA1 LYS 297 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 1njaA1 LYS 297 HG3 -0.06 -0.07 -0.08 -0.04 1.46 1.21 1njaA1 LYS 297 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.45 1njaA1 LYS 297 HD3 -0.09 0.05 -0.59 -0.04 1.68 1.00 1njaA1 LYS 297 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1njaA1 LYS 297 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1njaA1 ASP 298 H -0.10 0.38 -0.40 -0.55 8.40 7.73 1njaA1 ASP 298 HA -0.20 0.06 0.47 -0.75 4.63 4.20 1njaA1 ASP 298 HB2 -0.53 0.18 0.13 -0.04 2.71 2.45 1njaA1 ASP 298 HB3 -0.98 -0.05 0.19 -0.04 2.70 1.82 1njaA1 ILE 299 H -0.02 0.45 -0.45 -0.55 8.25 7.68 1njaA1 ILE 299 HA 0.02 0.17 0.95 -0.75 4.18 4.58 1njaA1 ILE 299 HB 0.05 0.03 0.05 -0.04 1.89 1.98 1njaA1 ILE 299 HG12 0.23 0.05 -0.20 -0.04 1.49 1.53 1njaA1 ILE 299 HG13 0.15 -0.06 -0.39 -0.04 1.21 0.87 1njaA1 ILE 299 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.79 1njaA1 ILE 299 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.75 1njaA1 LYS 300 H -0.05 0.47 0.24 -0.55 8.42 8.52 1njaA1 LYS 300 HA -0.01 0.13 0.87 -0.75 4.32 4.56 1njaA1 LYS 300 HB2 -0.06 0.08 0.03 -0.04 1.87 1.88 1njaA1 LYS 300 HB3 -0.05 -0.06 -0.08 -0.04 1.79 1.56 1njaA1 LYS 300 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1njaA1 LYS 300 HG3 -0.03 0.09 -0.49 -0.04 1.46 0.99 1njaA1 LYS 300 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 1njaA1 LYS 300 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1njaA1 LYS 300 HE2 -0.04 -0.04 -0.09 -0.04 2.99 2.77 1njaA1 LYS 300 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.80 1njaA1 LEU 301 H -0.10 0.18 0.07 -0.55 8.37 7.97 1njaA1 LEU 301 HA -0.33 0.29 0.95 -0.75 4.35 4.51 1njaA1 LEU 301 HB2 -0.63 -0.08 -0.02 -0.04 1.64 0.86 1njaA1 LEU 301 HB3 -0.30 -0.03 0.19 -0.04 1.64 1.46 1njaA1 LEU 301 HG -1.46 -0.10 -0.06 -0.04 1.64 -0.02 1njaA1 LEU 301 HD13 -0.40 0.02 -0.11 -0.04 0.93 0.40 1njaA1 LEU 301 HD23 -0.60 0.07 -0.19 -0.04 0.89 0.13 1njaA1 LEU 302 H -0.13 0.52 0.21 -0.55 8.37 8.42 1njaA1 LEU 302 HA -0.04 -0.02 0.57 -0.75 4.35 4.10 1njaA1 LEU 302 HB2 -0.06 0.07 0.10 -0.04 1.64 1.71 1njaA1 LEU 302 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.57 1njaA1 LEU 302 HG -0.03 -0.02 0.00 -0.04 1.64 1.55 1njaA1 LEU 302 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 1njaA1 LEU 302 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1njaA1 ASN 303 H -0.01 0.07 0.18 -0.55 8.53 8.22 1njaA1 ASN 303 HA 0.01 -0.05 0.40 -0.75 4.76 4.38 1njaA1 ASN 303 HB2 0.00 0.04 0.00 -0.04 2.88 2.88 1njaA1 ASN 303 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.82 1njaA1 ASN 303 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1njaA1 ASN 303 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1njaA1 TYR 304 H 0.09 0.14 0.03 -0.55 8.29 8.00 1njaA1 TYR 304 HA -0.03 0.18 0.77 -0.75 4.56 4.73 1njaA1 TYR 304 HB2 -0.09 0.03 -0.07 -0.04 3.06 2.89 1njaA1 TYR 304 HB3 -0.07 -0.05 0.12 -0.04 2.98 2.94 1njaA1 TYR 304 HD2 -0.03 0.01 0.02 -0.04 7.15 7.11 1njaA1 TYR 304 HE2 -0.01 0.06 -0.14 -0.04 6.85 6.71 1njaA1 ASP 305 H -0.13 0.27 0.03 -0.55 8.40 8.03 1njaA1 ASP 305 HA -0.24 0.19 0.93 -0.75 4.63 4.76 1njaA1 ASP 305 HB2 -0.09 -0.00 0.09 -0.04 2.71 2.67 1njaA1 ASP 305 HB3 -0.14 0.02 0.12 -0.04 2.70 2.65 1njaA1 PRO 306 HA -0.12 0.18 0.72 -0.51 4.44 4.71 1njaA1 PRO 306 HB2 -0.09 0.11 -0.20 -0.04 2.28 2.06 1njaA1 PRO 306 HB3 -0.57 0.02 0.03 -0.04 2.02 1.47 1njaA1 PRO 306 HG2 -0.20 0.05 -0.10 -0.04 2.03 1.74 1njaA1 PRO 306 HG3 -0.44 -0.08 -0.02 -0.04 2.03 1.45 1njaA1 PRO 306 HD2 -0.36 0.09 0.12 -0.04 3.68 3.50 1njaA1 PRO 306 HD3 -1.23 0.07 -0.39 -0.04 3.65 2.07 1njaA1 TYR 307 H 0.27 0.57 0.17 -0.55 8.29 8.75 1njaA1 TYR 307 HA -0.03 0.04 0.48 -0.75 4.56 4.30 1njaA1 TYR 307 HB2 0.01 -0.00 -0.17 -0.04 3.06 2.85 1njaA1 TYR 307 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 1njaA1 TYR 307 HD2 -0.00 0.14 0.08 -0.04 7.15 7.33 1njaA1 TYR 307 HE2 0.01 0.06 -0.03 -0.04 6.85 6.85 1njaA1 PRO 308 HA 0.04 0.04 0.37 -0.51 4.44 4.38 1njaA1 PRO 308 HB2 0.06 0.10 0.11 -0.04 2.28 2.50 1njaA1 PRO 308 HB3 0.04 -0.01 0.13 -0.04 2.02 2.13 1njaA1 PRO 308 HG2 0.10 0.07 -0.00 -0.04 2.03 2.15 1njaA1 PRO 308 HG3 0.07 0.01 0.06 -0.04 2.03 2.13 1njaA1 PRO 308 HD2 0.21 0.09 0.18 -0.04 3.68 4.13 1njaA1 PRO 308 HD3 0.04 0.12 0.14 -0.04 3.65 3.90 1njaA1 ALA 309 H 0.05 0.06 0.15 -0.55 8.40 8.11 1njaA1 ALA 309 HA 0.07 0.03 0.69 -0.75 4.34 4.38 1njaA1 ALA 309 HB3 0.06 0.01 0.07 -0.04 1.41 1.50 1njaA1 ILE 310 H 0.09 0.24 0.15 -0.55 8.25 8.18 1njaA1 ILE 310 HA 0.11 0.16 0.86 -0.75 4.18 4.55 1njaA1 ILE 310 HB 0.33 -0.04 0.04 -0.04 1.89 2.18 1njaA1 ILE 310 HG12 0.10 0.06 -0.13 -0.04 1.49 1.48 1njaA1 ILE 310 HG13 0.12 0.01 -0.22 -0.04 1.21 1.09 1njaA1 ILE 310 HG23 0.16 0.03 -0.07 -0.04 0.93 1.01 1njaA1 ILE 310 HD13 0.14 0.02 -0.04 -0.04 0.88 0.96 1njaA1 LYS 311 H 0.10 0.16 0.10 -0.55 8.42 8.23 1njaA1 LYS 311 HA 0.11 0.12 0.72 -0.75 4.32 4.51 1njaA1 LYS 311 HB2 0.07 0.01 -0.01 -0.04 1.87 1.90 1njaA1 LYS 311 HB3 0.07 0.00 0.09 -0.04 1.79 1.91 1njaA1 LYS 311 HG2 0.07 0.01 -0.34 -0.04 1.46 1.16 1njaA1 LYS 311 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.43 1njaA1 LYS 311 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 1njaA1 LYS 311 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 1njaA1 LYS 311 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1njaA1 LYS 311 HE3 0.05 -0.00 -0.08 -0.04 2.99 2.92 1njaA1 ALA 312 H 0.11 0.26 0.15 -0.55 8.40 8.38 1njaA1 ALA 312 HA 0.11 0.13 0.54 -0.75 4.34 4.37 1njaA1 ALA 312 HB3 0.11 0.03 -0.06 -0.04 1.41 1.45 1njaA1 PRO 313 HA 0.07 0.00 0.54 -0.51 4.44 4.54 1njaA1 PRO 313 HB2 0.06 -0.01 0.04 -0.04 2.28 2.33 1njaA1 PRO 313 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1njaA1 PRO 313 HG2 0.07 0.05 0.10 -0.04 2.03 2.21 1njaA1 PRO 313 HG3 0.06 0.05 0.06 -0.04 2.03 2.17 1njaA1 PRO 313 HD2 0.21 0.20 0.24 -0.04 3.68 4.29 1njaA1 PRO 313 HD3 0.11 0.12 0.18 -0.04 3.65 4.02 1njaA1 VAL 314 H 0.02 0.10 0.21 -0.55 8.24 8.02 1njaA1 VAL 314 HA 0.05 0.07 0.56 -0.75 4.13 4.06 1njaA1 VAL 314 HB -0.05 0.01 0.06 -0.04 2.12 2.09 1njaA1 VAL 314 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 1njaA1 VAL 314 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 1njaA1 ALA 315 H -0.14 0.15 0.07 -0.55 8.40 7.94 1njaA1 ALA 315 HA -0.22 0.22 0.88 -0.75 4.34 4.47 1njaA1 ALA 315 HB3 -0.58 -0.00 -0.01 -0.04 1.41 0.78 1njaA1 VAL 316 H -0.15 0.36 -0.05 -0.55 8.24 7.85 1njaA1 VAL 316 HA 0.00 0.20 0.52 -0.75 4.13 4.10 1njaA1 VAL 316 HB -0.10 0.05 0.02 -0.04 2.12 2.05 1njaA1 VAL 316 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1njaA1 VAL 316 HG23 -0.18 -0.00 -0.09 -0.04 0.95 0.64