============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 17 1.000 26.232 0.246 -15.563 -99.200 -91.000 HIS 19 0.900 23.446 -11.869 -12.640 -99.200 -91.000 HIS 21 0.900 18.688 -10.532 -15.874 -99.200 -91.000 PHE 34 1.000 24.461 -15.402 -7.799 -99.200 -91.000 HIS 53 0.900 37.411 3.955 8.572 -99.200 -91.000 PHE 57 1.000 27.155 -8.230 2.119 -99.200 -91.000 HIS 69 0.900 14.589 -17.052 -14.311 -99.200 -91.000 TYR 73 0.840 17.564 -26.273 -4.534 -99.200 -91.000 HIS 88 0.900 31.990 -7.398 8.146 -99.200 -91.000 PHE 92 1.000 21.455 -13.951 0.337 -99.200 -91.000 HIS 93 0.900 15.083 -8.605 4.560 -99.200 -91.000 PHE 117 1.000 18.756 -18.052 -0.686 -99.200 -91.000 PHE 125 1.000 12.189 -12.023 -1.684 -99.200 -91.000 TYR 127 0.840 22.823 -8.819 -0.958 -99.200 -91.000 HIS 128 0.900 19.801 -6.863 6.815 -99.200 -91.000 TRP 137 1.040 29.104 0.790 13.226 -99.200 -91.000 TRP6 137 1.020 30.998 -0.491 13.862 -99.200 -91.000 HIS 138 0.900 28.993 -5.067 10.914 -99.200 -91.000 TYR 165 0.840 13.739 -6.738 -17.243 -99.200 -91.000 TYR 169 0.840 20.028 1.641 -16.219 -99.200 -91.000 TYR 170 0.840 20.423 -2.802 -6.310 -99.200 -91.000 PHE 176 1.000 26.487 6.183 3.817 -99.200 -91.000 TYR 177 0.840 21.239 7.289 10.463 -99.200 -91.000 TYR 186 0.840 28.794 15.853 8.229 -99.200 -91.000 TYR 189 0.840 35.166 8.605 14.167 -99.200 -91.000 TYR 196 0.840 30.082 -0.035 18.631 -99.200 -91.000 HIS 210 0.900 26.523 12.943 4.522 -99.200 -91.000 PHE 213 1.000 18.477 7.782 -5.061 -99.200 -91.000 HIS 224 0.900 30.019 8.300 -13.278 -99.200 -91.000 HIS 238 0.900 14.868 3.563 -4.762 -99.200 -91.000 HIS 248 0.900 7.677 12.074 -8.985 -99.200 -91.000 HIS 253 0.900 3.171 9.892 -15.133 -99.200 -91.000 TYR 256 0.840 2.204 -2.165 -16.520 -99.200 -91.000 TRP 258 1.040 4.795 -6.192 -9.107 -99.200 -91.000 TRP6 258 1.020 5.503 -5.739 -11.322 -99.200 -91.000 PHE 263 1.000 8.952 -9.154 -9.413 -99.200 -91.000 TRP 274 1.040 7.499 3.427 -6.380 -99.200 -91.000 TRP6 274 1.020 7.594 4.674 -8.404 -99.200 -91.000 PHE 285 1.000 7.959 -2.783 -18.064 -99.200 -91.000 TYR 286 0.840 7.724 6.244 -17.837 -99.200 -91.000 PHE 288 1.000 12.716 6.705 -19.522 -99.200 -91.000 TYR 294 0.840 12.216 11.694 -18.496 -99.200 -91.000 TYR 296 0.840 14.486 6.537 -9.381 -99.200 -91.000 HIS 299 0.900 8.141 14.586 -4.652 -99.200 -91.000 PHE 305 1.000 15.954 18.197 -5.922 -99.200 -91.000 HIS 312 0.900 20.298 14.631 -13.062 -99.200 -91.000 PHE 313 1.000 16.407 6.468 -15.491 -99.200 -91.000 TRP 319 1.040 8.714 17.943 -27.112 -99.200 -91.000 TRP6 319 1.020 9.195 17.622 -24.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrdA1 ASP 8 HA -0.03 0.04 0.19 -0.75 4.63 4.07 2nrdA1 ASP 8 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 2nrdA1 ASP 8 HB3 -0.05 -0.10 0.07 -0.04 2.70 2.58 2nrdA1 ILE 9 H -0.12 0.16 0.08 -0.55 8.25 7.82 2nrdA1 ILE 9 HA -0.23 0.10 0.34 -0.75 4.18 3.64 2nrdA1 ILE 9 HB -0.17 -0.02 -0.00 -0.04 1.89 1.66 2nrdA1 ILE 9 HG12 -0.19 -0.03 0.07 -0.04 1.49 1.30 2nrdA1 ILE 9 HG13 -0.34 0.01 -0.02 -0.04 1.21 0.82 2nrdA1 ILE 9 HG23 -0.35 0.02 -0.09 -0.04 0.93 0.47 2nrdA1 ILE 9 HD13 -0.75 0.01 -0.08 -0.04 0.88 0.02 2nrdA1 SER 10 H -0.08 0.08 -0.21 -0.55 8.46 7.70 2nrdA1 SER 10 HA -0.06 0.04 0.32 -0.75 4.49 4.04 2nrdA1 SER 10 HB2 -0.04 0.04 -0.04 -0.04 3.95 3.88 2nrdA1 SER 10 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.88 2nrdA1 THR 11 H -0.05 0.14 -0.49 -0.55 8.28 7.33 2nrdA1 THR 11 HA -0.03 0.03 0.25 -0.75 4.39 3.88 2nrdA1 THR 11 HB -0.03 0.20 0.05 -0.04 4.32 4.49 2nrdA1 THR 11 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2nrdA1 LEU 12 H -0.07 0.33 -0.40 -0.55 8.37 7.69 2nrdA1 LEU 12 HA -0.03 0.07 0.57 -0.75 4.35 4.20 2nrdA1 LEU 12 HB2 -0.08 0.09 0.11 -0.04 1.64 1.71 2nrdA1 LEU 12 HB3 -0.02 0.05 0.09 -0.04 1.64 1.72 2nrdA1 LEU 12 HG -0.06 0.06 -0.04 -0.04 1.64 1.55 2nrdA1 LEU 12 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.66 2nrdA1 LEU 12 HD23 0.01 0.05 -0.04 -0.04 0.89 0.88 2nrdA1 PRO 13 HA -0.03 0.09 0.65 -0.51 4.44 4.64 2nrdA1 PRO 13 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.23 2nrdA1 PRO 13 HB3 -0.02 0.01 0.13 -0.04 2.02 2.09 2nrdA1 PRO 13 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 2nrdA1 PRO 13 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.01 2nrdA1 PRO 13 HD2 -0.01 0.20 0.32 -0.04 3.68 4.15 2nrdA1 PRO 13 HD3 -0.02 0.15 0.19 -0.04 3.65 3.94 2nrdA1 ARG 14 H -0.04 0.20 0.22 -0.55 8.46 8.29 2nrdA1 ARG 14 HA -0.05 0.27 1.03 -0.75 4.34 4.84 2nrdA1 ARG 14 HB2 -0.05 -0.07 0.04 -0.04 1.90 1.78 2nrdA1 ARG 14 HB3 -0.06 0.01 0.00 -0.04 1.80 1.71 2nrdA1 ARG 14 HG2 -0.06 -0.00 -0.14 -0.04 1.67 1.44 2nrdA1 ARG 14 HG3 -0.05 0.06 -0.46 -0.04 1.67 1.18 2nrdA1 ARG 14 HD2 -0.05 0.11 -0.05 -0.04 3.22 3.19 2nrdA1 ARG 14 HD3 -0.04 -0.07 -0.03 -0.04 3.22 3.04 2nrdA1 VAL 15 H -0.08 0.56 0.34 -0.55 8.24 8.50 2nrdA1 VAL 15 HA -0.06 0.12 0.90 -0.75 4.13 4.32 2nrdA1 VAL 15 HB -0.04 0.01 -0.09 -0.04 2.12 1.95 2nrdA1 VAL 15 HG13 -0.08 -0.00 0.01 -0.04 0.97 0.85 2nrdA1 VAL 15 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 2nrdA1 LYS 16 H -0.08 0.15 0.19 -0.55 8.42 8.12 2nrdA1 LYS 16 HA -0.19 0.21 1.02 -0.75 4.32 4.61 2nrdA1 LYS 16 HB2 -0.08 -0.01 0.06 -0.04 1.87 1.80 2nrdA1 LYS 16 HB3 -0.07 -0.04 0.14 -0.04 1.79 1.78 2nrdA1 LYS 16 HG2 -0.05 -0.05 -0.06 -0.04 1.46 1.25 2nrdA1 LYS 16 HG3 -0.09 0.03 -0.27 -0.04 1.46 1.09 2nrdA1 LYS 16 HD2 -0.12 0.09 -0.01 -0.04 1.69 1.62 2nrdA1 LYS 16 HD3 -0.05 -0.06 -0.08 -0.04 1.68 1.45 2nrdA1 LYS 16 HE2 -0.07 0.33 0.04 -0.04 2.99 3.24 2nrdA1 LYS 16 HE3 -0.02 -0.13 -0.22 -0.04 2.99 2.58 2nrdA1 VAL 17 H -0.34 0.67 0.31 -0.55 8.24 8.33 2nrdA1 VAL 17 HA -0.15 0.12 0.88 -0.75 4.13 4.23 2nrdA1 VAL 17 HB -0.26 0.04 0.03 -0.04 2.12 1.90 2nrdA1 VAL 17 HG13 -0.90 0.00 -0.06 -0.04 0.97 -0.03 2nrdA1 VAL 17 HG23 -0.54 -0.00 -0.19 -0.04 0.95 0.18 2nrdA1 ASP 18 H -0.06 0.18 0.14 -0.55 8.40 8.11 2nrdA1 ASP 18 HA 0.02 0.07 0.82 -0.75 4.63 4.79 2nrdA1 ASP 18 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 2nrdA1 ASP 18 HB3 0.03 0.09 0.07 -0.04 2.70 2.85 2nrdA1 LEU 19 H 0.09 0.11 0.17 -0.55 8.37 8.19 2nrdA1 LEU 19 HA 0.16 0.07 0.55 -0.75 4.35 4.38 2nrdA1 LEU 19 HB2 0.11 -0.01 0.09 -0.04 1.64 1.80 2nrdA1 LEU 19 HB3 0.15 0.10 0.05 -0.04 1.64 1.89 2nrdA1 LEU 19 HG 0.09 0.01 -0.04 -0.04 1.64 1.66 2nrdA1 LEU 19 HD13 0.13 0.01 -0.12 -0.04 0.93 0.92 2nrdA1 LEU 19 HD23 0.24 -0.01 0.07 -0.04 0.89 1.15 2nrdA1 VAL 20 H 0.20 0.16 0.16 -0.55 8.24 8.22 2nrdA1 VAL 20 HA 0.12 0.20 0.90 -0.75 4.13 4.59 2nrdA1 VAL 20 HB 0.15 0.03 -0.00 -0.04 2.12 2.25 2nrdA1 VAL 20 HG13 0.11 0.00 -0.17 -0.04 0.97 0.87 2nrdA1 VAL 20 HG23 0.22 0.05 -0.44 -0.04 0.95 0.73 2nrdA1 LYS 21 H 0.14 0.07 0.10 -0.55 8.42 8.18 2nrdA1 LYS 21 HA 0.14 0.11 0.46 -0.75 4.32 4.28 2nrdA1 LYS 21 HB2 0.13 -0.12 0.17 -0.04 1.87 2.01 2nrdA1 LYS 21 HB3 0.18 0.14 -0.01 -0.04 1.79 2.05 2nrdA1 LYS 21 HG2 0.08 0.03 0.03 -0.04 1.46 1.56 2nrdA1 LYS 21 HG3 0.09 0.06 0.04 -0.04 1.46 1.61 2nrdA1 LYS 21 HD2 0.08 -0.06 0.02 -0.04 1.69 1.68 2nrdA1 LYS 21 HD3 0.07 -0.05 0.04 -0.04 1.68 1.69 2nrdA1 LYS 21 HE2 0.05 -0.07 0.00 -0.04 2.99 2.93 2nrdA1 LYS 21 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 2nrdA1 PRO 22 HA 0.12 0.13 0.50 -0.51 4.44 4.68 2nrdA1 PRO 22 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.21 2nrdA1 PRO 22 HB3 -0.07 0.02 0.11 -0.04 2.02 2.03 2nrdA1 PRO 22 HG2 0.09 0.27 -0.19 -0.04 2.03 2.15 2nrdA1 PRO 22 HG3 0.24 -0.06 -0.06 -0.04 2.03 2.11 2nrdA1 PRO 22 HD2 0.08 0.09 0.14 -0.04 3.68 3.95 2nrdA1 PRO 22 HD3 0.14 0.09 0.17 -0.04 3.65 4.01 2nrdA1 PRO 23 HA -0.11 0.24 0.50 -0.51 4.44 4.57 2nrdA1 PRO 23 HB2 -0.25 -0.12 0.14 -0.04 2.28 2.00 2nrdA1 PRO 23 HB3 -0.28 0.04 0.16 -0.04 2.02 1.90 2nrdA1 PRO 23 HG2 -0.99 -0.01 0.02 -0.04 2.03 1.00 2nrdA1 PRO 23 HG3 -0.40 0.09 0.11 -0.04 2.03 1.78 2nrdA1 PRO 23 HD2 -0.38 0.07 -0.02 -0.04 3.68 3.31 2nrdA1 PRO 23 HD3 -0.17 0.17 0.55 -0.04 3.65 4.16 2nrdA1 PHE 24 H 0.03 0.37 0.14 -0.55 8.34 8.33 2nrdA1 PHE 24 HA 0.11 0.10 0.72 -0.75 4.62 4.80 2nrdA1 PHE 24 HB2 0.09 0.13 0.04 -0.04 3.15 3.37 2nrdA1 PHE 24 HB3 0.08 -0.04 0.11 -0.04 3.06 3.16 2nrdA1 PHE 24 HD2 0.09 0.10 0.00 -0.04 7.28 7.43 2nrdA1 PHE 24 HE2 0.13 0.01 0.01 -0.04 7.38 7.48 2nrdA1 PHE 24 HZ 0.09 0.04 0.01 -0.04 7.32 7.42 2nrdA1 VAL 25 H 0.21 0.21 0.19 -0.55 8.24 8.31 2nrdA1 VAL 25 HA 0.13 0.13 0.83 -0.75 4.13 4.47 2nrdA1 VAL 25 HB 0.09 0.00 -0.01 -0.04 2.12 2.16 2nrdA1 VAL 25 HG13 -0.12 0.06 -0.14 -0.04 0.97 0.74 2nrdA1 VAL 25 HG23 0.05 0.01 -0.30 -0.04 0.95 0.66 2nrdA1 HIS 26 H 0.15 0.14 0.13 -0.55 8.41 8.29 2nrdA1 HIS 26 HA 0.12 0.02 0.41 -0.75 4.63 4.42 2nrdA1 HIS 26 HB2 0.12 0.08 0.16 -0.04 3.26 3.59 2nrdA1 HIS 26 HB3 0.14 -0.11 0.19 -0.04 3.20 3.38 2nrdA1 HIS 26 HD2 0.15 0.16 0.15 -0.04 6.97 7.39 2nrdA1 HIS 26 HE1 0.16 0.17 0.05 -0.04 7.75 8.09 2nrdA1 ALA 27 H 0.21 0.05 0.18 -0.55 8.40 8.30 2nrdA1 ALA 27 HA 0.05 0.07 0.48 -0.75 4.34 4.19 2nrdA1 ALA 27 HB3 0.07 -0.01 0.11 -0.04 1.41 1.55 2nrdA1 HIS 28 H -0.19 0.30 0.24 -0.55 8.41 8.22 2nrdA1 HIS 28 HA 0.12 0.06 0.50 -0.75 4.63 4.56 2nrdA1 HIS 28 HB2 0.07 0.00 -0.08 -0.04 3.26 3.22 2nrdA1 HIS 28 HB3 0.06 0.15 -0.23 -0.04 3.20 3.13 2nrdA1 HIS 28 HD2 0.05 0.09 -0.60 -0.04 6.97 6.46 2nrdA1 HIS 28 HE1 0.07 -0.03 -0.14 -0.04 7.75 7.60 2nrdA1 ASP 29 H 0.26 0.20 0.06 -0.55 8.40 8.38 2nrdA1 ASP 29 HA -0.01 0.10 0.69 -0.75 4.63 4.67 2nrdA1 ASP 29 HB2 0.13 -0.03 -0.01 -0.04 2.71 2.75 2nrdA1 ASP 29 HB3 0.03 0.22 -0.03 -0.04 2.70 2.87 2nrdA1 GLN 30 H -0.02 0.11 0.12 -0.55 8.47 8.13 2nrdA1 GLN 30 HA 0.16 0.09 0.44 -0.75 4.36 4.29 2nrdA1 GLN 30 HB2 -0.11 -0.04 0.16 -0.04 2.15 2.12 2nrdA1 GLN 30 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.90 2nrdA1 GLN 30 HG2 -0.22 0.01 -0.02 -0.04 2.40 2.13 2nrdA1 GLN 30 HG3 -0.24 0.03 0.02 -0.04 2.39 2.16 2nrdA1 GLN 30 HE21 -0.62 0.35 0.14 -0.04 6.97 6.80 2nrdA1 GLN 30 HE22 -0.53 0.01 0.03 -0.04 7.69 7.16 2nrdA1 VAL 31 H -0.01 0.03 -0.00 -0.55 8.24 7.71 2nrdA1 VAL 31 HA 0.00 0.15 0.56 -0.75 4.13 4.09 2nrdA1 VAL 31 HB -0.04 -0.08 0.05 -0.04 2.12 2.01 2nrdA1 VAL 31 HG13 -0.04 0.04 -0.07 -0.04 0.97 0.85 2nrdA1 VAL 31 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.69 2nrdA1 ALA 32 H -0.19 0.59 0.21 -0.55 8.40 8.46 2nrdA1 ALA 32 HA -0.37 -0.06 0.49 -0.75 4.34 3.64 2nrdA1 ALA 32 HB3 -0.44 0.03 0.11 -0.04 1.41 1.07 2nrdA1 LYS 33 H -0.10 0.05 0.19 -0.55 8.42 8.00 2nrdA1 LYS 33 HA -0.05 0.15 0.63 -0.75 4.32 4.29 2nrdA1 LYS 33 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 2nrdA1 LYS 33 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 2nrdA1 LYS 33 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 2nrdA1 LYS 33 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 2nrdA1 LYS 33 HD2 -0.04 0.13 -0.05 -0.04 1.69 1.69 2nrdA1 LYS 33 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 2nrdA1 LYS 33 HE2 -0.05 0.12 -0.29 -0.04 2.99 2.73 2nrdA1 LYS 33 HE3 -0.04 -0.01 -0.21 -0.04 2.99 2.70 2nrdA1 THR 34 H -0.08 0.03 -0.01 -0.55 8.28 7.67 2nrdA1 THR 34 HA -0.03 0.18 0.82 -0.75 4.39 4.61 2nrdA1 THR 34 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 2nrdA1 THR 34 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 2nrdA1 GLY 35 H -0.02 0.07 0.07 -0.55 8.43 8.00 2nrdA1 GLY 35 HA2 -0.03 0.16 0.66 -0.51 4.01 4.29 2nrdA1 GLY 35 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 2nrdA1 PRO 36 HA 0.02 -0.01 0.40 -0.51 4.44 4.35 2nrdA1 PRO 36 HB2 0.06 -0.04 0.06 -0.04 2.28 2.33 2nrdA1 PRO 36 HB3 0.05 0.26 0.04 -0.04 2.02 2.34 2nrdA1 PRO 36 HG2 0.02 0.00 0.06 -0.04 2.03 2.08 2nrdA1 PRO 36 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 2nrdA1 PRO 36 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2nrdA1 PRO 36 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2nrdA1 ARG 37 H 0.04 0.10 0.25 -0.55 8.46 8.30 2nrdA1 ARG 37 HA 0.02 0.28 0.89 -0.75 4.34 4.77 2nrdA1 ARG 37 HB2 0.01 -0.10 -0.12 -0.04 1.90 1.65 2nrdA1 ARG 37 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.75 2nrdA1 ARG 37 HG2 -0.01 0.04 -0.18 -0.04 1.67 1.47 2nrdA1 ARG 37 HG3 0.00 0.18 -0.29 -0.04 1.67 1.52 2nrdA1 ARG 37 HD2 -0.02 -0.02 -0.19 -0.04 3.22 2.95 2nrdA1 ARG 37 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.00 2nrdA1 VAL 38 H -0.02 0.68 0.31 -0.55 8.24 8.67 2nrdA1 VAL 38 HA 0.05 0.08 0.84 -0.75 4.13 4.34 2nrdA1 VAL 38 HB -0.05 0.01 0.16 -0.04 2.12 2.20 2nrdA1 VAL 38 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 2nrdA1 VAL 38 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.76 2nrdA1 VAL 39 H -0.04 0.75 0.34 -0.55 8.24 8.74 2nrdA1 VAL 39 HA -0.17 0.18 0.97 -0.75 4.13 4.35 2nrdA1 VAL 39 HB -0.04 -0.05 0.17 -0.04 2.12 2.16 2nrdA1 VAL 39 HG13 -0.49 0.02 -0.08 -0.04 0.97 0.38 2nrdA1 VAL 39 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 2nrdA1 GLU 40 H -0.27 0.64 0.38 -0.55 8.60 8.80 2nrdA1 GLU 40 HA -0.10 0.33 1.11 -0.75 4.29 4.88 2nrdA1 GLU 40 HB2 -0.14 -0.07 0.17 -0.04 2.09 2.01 2nrdA1 GLU 40 HB3 -0.07 0.01 0.02 -0.04 1.99 1.91 2nrdA1 GLU 40 HG2 -0.06 0.00 -0.12 -0.04 2.34 2.12 2nrdA1 GLU 40 HG3 -0.10 0.02 -0.21 -0.04 2.34 2.01 2nrdA1 PHE 41 H 0.11 0.68 0.49 -0.55 8.34 9.07 2nrdA1 PHE 41 HA -0.05 0.27 0.99 -0.75 4.62 5.07 2nrdA1 PHE 41 HB2 -0.04 -0.05 -0.01 -0.04 3.15 3.01 2nrdA1 PHE 41 HB3 -0.03 0.01 0.00 -0.04 3.06 3.00 2nrdA1 PHE 41 HD2 -0.09 0.04 -0.11 -0.04 7.28 7.08 2nrdA1 PHE 41 HE2 -0.18 -0.00 -0.11 -0.04 7.38 7.05 2nrdA1 PHE 41 HZ 0.02 0.10 -0.13 -0.04 7.32 7.26 2nrdA1 THR 42 H 0.15 0.30 0.23 -0.55 8.28 8.40 2nrdA1 THR 42 HA 0.07 0.23 1.06 -0.75 4.39 4.99 2nrdA1 THR 42 HB 0.05 -0.02 0.14 -0.04 4.32 4.45 2nrdA1 THR 42 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.10 2nrdA1 MET 43 H 0.06 0.68 0.35 -0.55 8.47 9.01 2nrdA1 MET 43 HA 0.07 0.19 0.86 -0.75 4.52 4.88 2nrdA1 MET 43 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 2nrdA1 MET 43 HB3 0.12 -0.04 -0.05 -0.04 2.03 2.03 2nrdA1 MET 43 HG2 0.05 0.10 0.04 -0.04 2.63 2.79 2nrdA1 MET 43 HG3 -0.02 -0.06 -0.30 -0.04 2.56 2.14 2nrdA1 MET 43 HE3 -0.63 -0.02 -0.17 -0.04 2.10 1.24 2nrdA1 THR 44 H 0.08 0.19 0.18 -0.55 8.28 8.18 2nrdA1 THR 44 HA 0.05 0.26 1.10 -0.75 4.39 5.05 2nrdA1 THR 44 HB 0.04 -0.03 0.11 -0.04 4.32 4.40 2nrdA1 THR 44 HG23 0.02 0.04 -0.09 -0.04 1.22 1.16 2nrdA1 ILE 45 H 0.02 0.70 0.39 -0.55 8.25 8.82 2nrdA1 ILE 45 HA -0.10 0.19 0.77 -0.75 4.18 4.29 2nrdA1 ILE 45 HB -0.06 -0.02 0.24 -0.04 1.89 2.01 2nrdA1 ILE 45 HG12 -0.14 0.01 -0.07 -0.04 1.49 1.25 2nrdA1 ILE 45 HG13 0.05 -0.02 -0.05 -0.04 1.21 1.15 2nrdA1 ILE 45 HG23 -0.53 0.00 -0.10 -0.04 0.93 0.27 2nrdA1 ILE 45 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 2nrdA1 GLU 46 H -0.14 0.54 0.22 -0.55 8.60 8.68 2nrdA1 GLU 46 HA -0.04 0.13 0.83 -0.75 4.29 4.46 2nrdA1 GLU 46 HB2 -0.02 -0.10 -0.09 -0.04 2.09 1.83 2nrdA1 GLU 46 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.92 2nrdA1 GLU 46 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2nrdA1 GLU 46 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.15 2nrdA1 GLU 47 H -0.04 0.14 0.09 -0.55 8.60 8.24 2nrdA1 GLU 47 HA -0.09 0.25 0.89 -0.75 4.29 4.58 2nrdA1 GLU 47 HB2 -0.00 -0.03 0.21 -0.04 2.09 2.23 2nrdA1 GLU 47 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 2nrdA1 GLU 47 HG2 -0.07 0.10 0.05 -0.04 2.34 2.38 2nrdA1 GLU 47 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2nrdA1 LYS 48 H -0.05 0.80 0.29 -0.55 8.42 8.91 2nrdA1 LYS 48 HA -0.00 0.04 0.55 -0.75 4.32 4.15 2nrdA1 LYS 48 HB2 -0.03 0.00 0.12 -0.04 1.87 1.91 2nrdA1 LYS 48 HB3 -0.02 0.04 -0.30 -0.04 1.79 1.47 2nrdA1 LYS 48 HG2 -0.05 0.00 -0.19 -0.04 1.46 1.19 2nrdA1 LYS 48 HG3 -0.05 0.08 -0.28 -0.04 1.46 1.17 2nrdA1 LYS 48 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.53 2nrdA1 LYS 48 HD3 -0.02 -0.10 -0.20 -0.04 1.68 1.32 2nrdA1 LYS 48 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 2nrdA1 LYS 48 HE3 -0.02 -0.03 -0.16 -0.04 2.99 2.74 2nrdA1 LYS 49 H -0.07 0.10 0.19 -0.55 8.42 8.08 2nrdA1 LYS 49 HA -0.27 0.32 0.92 -0.75 4.32 4.53 2nrdA1 LYS 49 HB2 -0.11 -0.04 0.15 -0.04 1.87 1.82 2nrdA1 LYS 49 HB3 -0.16 0.00 -0.02 -0.04 1.79 1.57 2nrdA1 LYS 49 HG2 -0.75 0.05 -0.06 -0.04 1.46 0.66 2nrdA1 LYS 49 HG3 -0.27 -0.04 0.00 -0.04 1.46 1.12 2nrdA1 LYS 49 HD2 -0.16 -0.02 -0.05 -0.04 1.69 1.42 2nrdA1 LYS 49 HD3 -0.23 0.06 -0.05 -0.04 1.68 1.43 2nrdA1 LYS 49 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 2nrdA1 LYS 49 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2nrdA1 LEU 50 H -0.18 0.50 0.39 -0.55 8.37 8.53 2nrdA1 LEU 50 HA -0.09 0.14 0.81 -0.75 4.35 4.45 2nrdA1 LEU 50 HB2 -0.12 -0.03 -0.19 -0.04 1.64 1.26 2nrdA1 LEU 50 HB3 -0.17 -0.06 -0.02 -0.04 1.64 1.34 2nrdA1 LEU 50 HG -0.05 0.03 -0.08 -0.04 1.64 1.50 2nrdA1 LEU 50 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 2nrdA1 LEU 50 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.74 2nrdA1 VAL 51 H -0.09 0.20 0.15 -0.55 8.24 7.96 2nrdA1 VAL 51 HA -0.13 0.28 1.04 -0.75 4.13 4.55 2nrdA1 VAL 51 HB -0.07 0.05 -0.16 -0.04 2.12 1.90 2nrdA1 VAL 51 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 2nrdA1 VAL 51 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 2nrdA1 ILE 52 H -0.21 0.49 0.24 -0.55 8.25 8.23 2nrdA1 ILE 52 HA -0.11 0.31 1.00 -0.75 4.18 4.63 2nrdA1 ILE 52 HB -0.22 -0.07 0.08 -0.04 1.89 1.64 2nrdA1 ILE 52 HG12 -0.42 0.13 -0.03 -0.04 1.49 1.13 2nrdA1 ILE 52 HG13 -0.50 -0.07 -0.17 -0.04 1.21 0.43 2nrdA1 ILE 52 HG23 -0.44 0.09 -0.15 -0.04 0.93 0.39 2nrdA1 ILE 52 HD13 -0.99 -0.01 -0.14 -0.04 0.88 -0.30 2nrdA1 ASP 53 H -0.07 0.18 0.10 -0.55 8.40 8.06 2nrdA1 ASP 53 HA 0.01 0.25 0.74 -0.75 4.63 4.88 2nrdA1 ASP 53 HB2 0.07 -0.07 0.23 -0.04 2.71 2.90 2nrdA1 ASP 53 HB3 0.14 0.17 -0.04 -0.04 2.70 2.93 2nrdA1 ARG 54 H 0.03 0.21 0.17 -0.55 8.46 8.31 2nrdA1 ARG 54 HA 0.01 0.16 0.39 -0.75 4.34 4.14 2nrdA1 ARG 54 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2nrdA1 ARG 54 HB3 0.02 0.04 -0.07 -0.04 1.80 1.74 2nrdA1 ARG 54 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 2nrdA1 ARG 54 HG3 0.02 0.00 0.05 -0.04 1.67 1.69 2nrdA1 ARG 54 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 2nrdA1 ARG 54 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2nrdA1 GLU 55 H 0.04 0.05 -0.11 -0.55 8.60 8.04 2nrdA1 GLU 55 HA 0.02 0.19 0.67 -0.75 4.29 4.41 2nrdA1 GLU 55 HB2 0.08 -0.06 0.03 -0.04 2.09 2.10 2nrdA1 GLU 55 HB3 0.05 0.04 0.11 -0.04 1.99 2.15 2nrdA1 GLU 55 HG2 0.04 0.03 0.03 -0.04 2.34 2.41 2nrdA1 GLU 55 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 2nrdA1 GLY 56 H 0.01 0.24 -0.51 -0.55 8.43 7.62 2nrdA1 GLY 56 HA2 -0.02 0.10 0.21 -0.51 4.01 3.79 2nrdA1 GLY 56 HA3 -0.00 0.13 0.43 -0.51 4.01 4.06 2nrdA1 THR 57 H 0.00 -0.07 -0.15 -0.55 8.28 7.51 2nrdA1 THR 57 HA -0.01 0.10 0.39 -0.75 4.39 4.13 2nrdA1 THR 57 HB -0.14 -0.13 0.06 -0.04 4.32 4.08 2nrdA1 THR 57 HG23 -0.30 0.03 -0.14 -0.04 1.22 0.77 2nrdA1 GLU 58 H -0.07 0.20 0.25 -0.55 8.60 8.43 2nrdA1 GLU 58 HA -0.16 0.30 1.11 -0.75 4.29 4.79 2nrdA1 GLU 58 HB2 -0.07 0.09 0.03 -0.04 2.09 2.10 2nrdA1 GLU 58 HB3 -0.08 -0.06 0.03 -0.04 1.99 1.85 2nrdA1 GLU 58 HG2 -0.17 0.01 -0.06 -0.04 2.34 2.09 2nrdA1 GLU 58 HG3 -0.11 -0.00 -0.26 -0.04 2.34 1.93 2nrdA1 ILE 59 H -0.21 0.65 0.43 -0.55 8.25 8.57 2nrdA1 ILE 59 HA -0.06 0.16 0.91 -0.75 4.18 4.44 2nrdA1 ILE 59 HB -0.19 -0.01 0.04 -0.04 1.89 1.70 2nrdA1 ILE 59 HG12 -0.31 0.01 -0.10 -0.04 1.49 1.05 2nrdA1 ILE 59 HG13 -0.18 0.01 -0.67 -0.04 1.21 0.33 2nrdA1 ILE 59 HG23 -0.50 0.05 -0.22 -0.04 0.93 0.21 2nrdA1 ILE 59 HD13 -0.72 0.01 -0.14 -0.04 0.88 -0.01 2nrdA1 HIS 60 H 0.09 0.16 0.06 -0.55 8.41 8.18 2nrdA1 HIS 60 HA -0.04 0.19 0.75 -0.75 4.63 4.77 2nrdA1 HIS 60 HB2 0.03 -0.05 0.12 -0.04 3.26 3.33 2nrdA1 HIS 60 HB3 -0.04 -0.01 0.00 -0.04 3.20 3.12 2nrdA1 HIS 60 HD2 0.14 -0.05 -0.19 -0.04 6.97 6.83 2nrdA1 HIS 60 HE1 0.04 0.24 -0.14 -0.04 7.75 7.84 2nrdA1 ALA 61 H -0.10 0.56 0.20 -0.55 8.40 8.51 2nrdA1 ALA 61 HA -0.07 0.20 0.74 -0.75 4.34 4.46 2nrdA1 ALA 61 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.30 2nrdA1 MET 62 H -0.12 0.64 0.19 -0.55 8.47 8.64 2nrdA1 MET 62 HA -0.20 0.03 0.81 -0.75 4.52 4.40 2nrdA1 MET 62 HB2 -0.27 0.04 0.14 -0.04 2.15 2.02 2nrdA1 MET 62 HB3 -0.31 -0.05 -0.00 -0.04 2.03 1.62 2nrdA1 MET 62 HG2 -0.29 -0.07 -0.08 -0.04 2.63 2.16 2nrdA1 MET 62 HG3 -0.37 0.11 -0.14 -0.04 2.56 2.12 2nrdA1 MET 62 HE3 -1.66 -0.01 -0.07 -0.04 2.10 0.32 2nrdA1 THR 63 H -0.20 0.42 0.09 -0.55 8.28 8.05 2nrdA1 THR 63 HA -0.15 0.32 0.97 -0.75 4.39 4.77 2nrdA1 THR 63 HB 0.00 0.29 -0.18 -0.04 4.32 4.40 2nrdA1 THR 63 HG23 -0.04 0.05 -0.49 -0.04 1.22 0.69 2nrdA1 PHE 64 H 0.13 0.44 0.15 -0.55 8.34 8.50 2nrdA1 PHE 64 HA -0.01 0.08 0.68 -0.75 4.62 4.62 2nrdA1 PHE 64 HB2 0.13 0.03 0.18 -0.04 3.15 3.45 2nrdA1 PHE 64 HB3 0.07 0.01 -0.00 -0.04 3.06 3.10 2nrdA1 PHE 64 HD2 0.08 0.01 -0.17 -0.04 7.28 7.15 2nrdA1 PHE 64 HE2 0.05 0.03 -0.29 -0.04 7.38 7.13 2nrdA1 PHE 64 HZ 0.00 0.07 -0.17 -0.04 7.32 7.17 2nrdA1 ASN 65 HD21 0.08 0.04 0.10 -0.04 7.03 7.21 2nrdA1 ASN 65 HD22 0.10 0.04 0.01 -0.04 7.74 7.84 2nrdA1 ASN 65 H 0.11 0.69 0.22 -0.55 8.53 9.00 2nrdA1 ASN 65 HA 0.07 0.05 0.42 -0.75 4.76 4.55 2nrdA1 ASN 65 HB2 0.14 0.05 -0.46 -0.04 2.88 2.57 2nrdA1 ASN 65 HB3 0.10 0.05 0.24 -0.04 2.79 3.13 2nrdA1 GLY 66 H 0.03 0.05 -0.42 -0.55 8.43 7.54 2nrdA1 GLY 66 HA2 0.00 -0.01 0.19 -0.51 4.01 3.68 2nrdA1 GLY 66 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 2nrdA1 SER 67 H 0.07 0.24 -0.39 -0.55 8.46 7.84 2nrdA1 SER 67 HA 0.03 0.20 0.97 -0.75 4.49 4.93 2nrdA1 SER 67 HB2 0.05 0.06 0.00 -0.04 3.95 4.02 2nrdA1 SER 67 HB3 0.06 -0.05 -0.11 -0.04 3.93 3.79 2nrdA1 VAL 68 H 0.02 0.25 0.03 -0.55 8.24 7.99 2nrdA1 VAL 68 HA 0.04 0.16 0.75 -0.75 4.13 4.32 2nrdA1 VAL 68 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 2nrdA1 VAL 68 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 2nrdA1 VAL 68 HG23 0.06 0.03 -0.14 -0.04 0.95 0.85 2nrdA1 PRO 69 HA 0.02 0.16 0.43 -0.51 4.44 4.55 2nrdA1 PRO 69 HB2 0.08 0.11 0.16 -0.04 2.28 2.60 2nrdA1 PRO 69 HB3 -0.07 -0.09 0.09 -0.04 2.02 1.90 2nrdA1 PRO 69 HG2 -0.16 0.14 -0.01 -0.04 2.03 1.96 2nrdA1 PRO 69 HG3 -0.55 -0.16 0.12 -0.04 2.03 1.39 2nrdA1 PRO 69 HD2 -0.14 0.15 0.43 -0.04 3.68 4.09 2nrdA1 PRO 69 HD3 -0.17 -0.01 0.29 -0.04 3.65 3.72 2nrdA1 GLY 70 H 0.13 0.53 0.39 -0.55 8.43 8.93 2nrdA1 GLY 70 HA2 0.21 0.26 0.65 -0.51 4.01 4.61 2nrdA1 GLY 70 HA3 0.34 -0.12 0.33 -0.51 4.01 4.05 2nrdA1 PRO 71 HA 0.21 0.11 0.44 -0.51 4.44 4.69 2nrdA1 PRO 71 HB2 0.15 -0.01 -0.03 -0.04 2.28 2.35 2nrdA1 PRO 71 HB3 0.15 0.17 0.06 -0.04 2.02 2.36 2nrdA1 PRO 71 HG2 0.11 -0.05 -0.04 -0.04 2.03 2.01 2nrdA1 PRO 71 HG3 0.12 0.00 -0.01 -0.04 2.03 2.10 2nrdA1 PRO 71 HD2 0.22 -0.03 0.13 -0.04 3.68 3.97 2nrdA1 PRO 71 HD3 0.17 0.24 0.16 -0.04 3.65 4.18 2nrdA1 LEU 72 H 0.12 0.20 0.16 -0.55 8.37 8.30 2nrdA1 LEU 72 HA -0.17 0.29 0.70 -0.75 4.35 4.41 2nrdA1 LEU 72 HB2 -0.48 -0.00 0.03 -0.04 1.64 1.15 2nrdA1 LEU 72 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.58 2nrdA1 LEU 72 HG -0.19 0.07 -0.29 -0.04 1.64 1.19 2nrdA1 LEU 72 HD13 -0.61 0.03 -0.27 -0.04 0.93 0.04 2nrdA1 LEU 72 HD23 -0.17 -0.02 -0.18 -0.04 0.89 0.49 2nrdA1 MET 73 H -0.01 0.40 0.36 -0.55 8.47 8.69 2nrdA1 MET 73 HA 0.12 0.12 0.72 -0.75 4.52 4.73 2nrdA1 MET 73 HB2 -0.13 -0.06 0.10 -0.04 2.15 2.01 2nrdA1 MET 73 HB3 -0.59 0.01 -0.08 -0.04 2.03 1.33 2nrdA1 MET 73 HG2 -1.26 0.00 -0.10 -0.04 2.63 1.23 2nrdA1 MET 73 HG3 -0.24 0.09 -0.22 -0.04 2.56 2.15 2nrdA1 MET 73 HE3 -0.71 -0.01 -0.16 -0.04 2.10 1.18 2nrdA1 VAL 74 H 0.65 0.25 0.07 -0.55 8.24 8.66 2nrdA1 VAL 74 HA -0.06 0.25 1.03 -0.75 4.13 4.60 2nrdA1 VAL 74 HB -0.33 0.02 0.02 -0.04 2.12 1.79 2nrdA1 VAL 74 HG13 -0.49 -0.00 -0.15 -0.04 0.97 0.28 2nrdA1 VAL 74 HG23 -0.46 -0.00 -0.26 -0.04 0.95 0.18 2nrdA1 VAL 75 H -0.02 0.67 0.30 -0.55 8.24 8.64 2nrdA1 VAL 75 HA 0.07 0.15 0.62 -0.75 4.13 4.21 2nrdA1 VAL 75 HB 0.03 -0.05 0.12 -0.04 2.12 2.17 2nrdA1 VAL 75 HG13 0.19 -0.02 -0.25 -0.04 0.97 0.86 2nrdA1 VAL 75 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 2nrdA1 HIS 76 H 0.10 0.13 0.13 -0.55 8.41 8.23 2nrdA1 HIS 76 HA 0.03 0.29 0.94 -0.75 4.63 5.14 2nrdA1 HIS 76 HB2 0.01 -0.06 0.01 -0.04 3.26 3.18 2nrdA1 HIS 76 HB3 0.01 0.05 -0.00 -0.04 3.20 3.21 2nrdA1 HIS 76 HD2 0.05 -0.09 -0.14 -0.04 6.97 6.74 2nrdA1 HIS 76 HE1 0.03 0.47 -0.20 -0.04 7.75 8.01 2nrdA1 GLU 77 H 0.12 0.56 0.07 -0.55 8.60 8.80 2nrdA1 GLU 77 HA 0.02 0.11 0.36 -0.75 4.29 4.02 2nrdA1 GLU 77 HB2 0.07 0.02 -0.05 -0.04 2.09 2.09 2nrdA1 GLU 77 HB3 0.06 -0.13 0.13 -0.04 1.99 2.00 2nrdA1 GLU 77 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 2nrdA1 GLU 77 HG3 0.03 0.06 -0.20 -0.04 2.34 2.19 2nrdA1 ASN 78 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.94 2nrdA1 ASN 78 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.63 2nrdA1 ASN 78 H -0.06 0.87 0.34 -0.55 8.53 9.15 2nrdA1 ASN 78 HA -0.16 -0.03 0.26 -0.75 4.76 4.07 2nrdA1 ASN 78 HB2 -0.02 0.23 0.04 -0.04 2.88 3.09 2nrdA1 ASN 78 HB3 -0.05 -0.06 0.18 -0.04 2.79 2.81 2nrdA1 ASP 79 H -0.06 0.43 -0.10 -0.55 8.40 8.12 2nrdA1 ASP 79 HA -0.00 0.05 0.71 -0.75 4.63 4.64 2nrdA1 ASP 79 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 2nrdA1 ASP 79 HB3 -0.02 0.08 0.11 -0.04 2.70 2.83 2nrdA1 TYR 80 H 0.11 0.64 0.42 -0.55 8.29 8.91 2nrdA1 TYR 80 HA -0.21 0.16 0.99 -0.75 4.56 4.75 2nrdA1 TYR 80 HB2 -0.09 -0.02 0.12 -0.04 3.06 3.02 2nrdA1 TYR 80 HB3 -0.13 -0.00 -0.06 -0.04 2.98 2.75 2nrdA1 TYR 80 HD2 -0.06 0.02 -0.19 -0.04 7.15 6.88 2nrdA1 TYR 80 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.69 2nrdA1 VAL 81 H -0.56 0.66 0.30 -0.55 8.24 8.09 2nrdA1 VAL 81 HA -0.13 0.24 0.92 -0.75 4.13 4.40 2nrdA1 VAL 81 HB -1.64 -0.06 0.09 -0.04 2.12 0.46 2nrdA1 VAL 81 HG13 -0.21 -0.00 -0.20 -0.04 0.97 0.52 2nrdA1 VAL 81 HG23 -0.45 0.00 -0.16 -0.04 0.95 0.30 2nrdA1 GLU 82 H -0.02 0.82 0.29 -0.55 8.60 9.14 2nrdA1 GLU 82 HA -0.02 0.31 1.11 -0.75 4.29 4.93 2nrdA1 GLU 82 HB2 -0.04 -0.04 -0.12 -0.04 2.09 1.85 2nrdA1 GLU 82 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.95 2nrdA1 GLU 82 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.18 2nrdA1 GLU 82 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.23 2nrdA1 LEU 83 H 0.04 0.59 0.22 -0.55 8.37 8.67 2nrdA1 LEU 83 HA 0.11 0.29 1.13 -0.75 4.35 5.12 2nrdA1 LEU 83 HB2 0.06 -0.02 -0.14 -0.04 1.64 1.50 2nrdA1 LEU 83 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 2nrdA1 LEU 83 HG 0.07 0.04 -0.60 -0.04 1.64 1.11 2nrdA1 LEU 83 HD13 0.03 0.01 -0.25 -0.04 0.93 0.67 2nrdA1 LEU 83 HD23 0.10 -0.02 -0.22 -0.04 0.89 0.72 2nrdA1 ARG 84 H 0.07 0.67 0.39 -0.55 8.46 9.03 2nrdA1 ARG 84 HA 0.04 0.24 1.01 -0.75 4.34 4.88 2nrdA1 ARG 84 HB2 0.03 -0.00 0.07 -0.04 1.90 1.96 2nrdA1 ARG 84 HB3 0.04 -0.04 0.28 -0.04 1.80 2.04 2nrdA1 ARG 84 HG2 0.04 -0.02 -0.21 -0.04 1.67 1.44 2nrdA1 ARG 84 HG3 0.03 0.03 -0.03 -0.04 1.67 1.66 2nrdA1 ARG 84 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2nrdA1 ARG 84 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.14 2nrdA1 LEU 85 H 0.05 0.71 0.34 -0.55 8.37 8.93 2nrdA1 LEU 85 HA 0.07 0.22 1.02 -0.75 4.35 4.91 2nrdA1 LEU 85 HB2 0.08 -0.04 -0.14 -0.04 1.64 1.50 2nrdA1 LEU 85 HB3 0.07 -0.00 0.07 -0.04 1.64 1.74 2nrdA1 LEU 85 HG 0.10 0.01 -0.36 -0.04 1.64 1.35 2nrdA1 LEU 85 HD13 0.17 0.02 -0.13 -0.04 0.93 0.95 2nrdA1 LEU 85 HD23 0.13 0.01 -0.24 -0.04 0.89 0.75 2nrdA1 ILE 86 H 0.07 0.65 0.38 -0.55 8.25 8.79 2nrdA1 ILE 86 HA 0.05 0.21 1.07 -0.75 4.18 4.75 2nrdA1 ILE 86 HB 0.04 -0.03 0.17 -0.04 1.89 2.03 2nrdA1 ILE 86 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 2nrdA1 ILE 86 HG13 0.04 -0.09 -0.44 -0.04 1.21 0.68 2nrdA1 ILE 86 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.76 2nrdA1 ILE 86 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.75 2nrdA1 ASN 87 HD21 0.17 0.38 -0.01 -0.04 7.03 7.52 2nrdA1 ASN 87 HD22 0.11 0.29 -0.26 -0.04 7.74 7.85 2nrdA1 ASN 87 H 0.05 0.78 0.24 -0.55 8.53 9.05 2nrdA1 ASN 87 HA 0.04 0.10 0.92 -0.75 4.76 5.07 2nrdA1 ASN 87 HB2 0.09 -0.03 -0.08 -0.04 2.88 2.82 2nrdA1 ASN 87 HB3 0.07 0.11 0.05 -0.04 2.79 2.98 2nrdA1 PRO 88 HA 0.02 0.07 0.54 -0.51 4.44 4.56 2nrdA1 PRO 88 HB2 0.02 -0.09 0.08 -0.04 2.28 2.24 2nrdA1 PRO 88 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2nrdA1 PRO 88 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 2nrdA1 PRO 88 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2nrdA1 PRO 88 HD2 0.02 0.21 0.31 -0.04 3.68 4.17 2nrdA1 PRO 88 HD3 0.02 0.10 -0.10 -0.04 3.65 3.64 2nrdA1 ASP 89 H 0.02 0.18 0.20 -0.55 8.40 8.26 2nrdA1 ASP 89 HA 0.02 0.10 0.33 -0.75 4.63 4.34 2nrdA1 ASP 89 HB2 0.01 0.06 0.09 -0.04 2.71 2.84 2nrdA1 ASP 89 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 2nrdA1 THR 90 H 0.02 -0.03 -0.49 -0.55 8.28 7.22 2nrdA1 THR 90 HA 0.02 0.11 0.55 -0.75 4.39 4.32 2nrdA1 THR 90 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2nrdA1 THR 90 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 2nrdA1 ASN 91 HD21 -0.02 0.33 -0.11 -0.04 7.03 7.19 2nrdA1 ASN 91 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 2nrdA1 ASN 91 H 0.03 0.42 -0.18 -0.55 8.53 8.25 2nrdA1 ASN 91 HA 0.03 0.07 0.70 -0.75 4.76 4.81 2nrdA1 ASN 91 HB2 0.06 0.18 0.03 -0.04 2.88 3.11 2nrdA1 ASN 91 HB3 0.10 -0.15 0.09 -0.04 2.79 2.78 2nrdA1 THR 92 H 0.04 0.01 0.19 -0.55 8.28 7.97 2nrdA1 THR 92 HA 0.01 0.29 0.89 -0.75 4.39 4.84 2nrdA1 THR 92 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 2nrdA1 THR 92 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2nrdA1 LEU 93 H 0.04 0.02 0.08 -0.55 8.37 7.96 2nrdA1 LEU 93 HA -0.05 0.24 1.06 -0.75 4.35 4.84 2nrdA1 LEU 93 HB2 -0.28 0.01 -0.04 -0.04 1.64 1.30 2nrdA1 LEU 93 HB3 -0.15 0.09 0.06 -0.04 1.64 1.61 2nrdA1 LEU 93 HG -0.04 -0.17 -0.18 -0.04 1.64 1.21 2nrdA1 LEU 93 HD13 -0.32 0.00 -0.06 -0.04 0.93 0.51 2nrdA1 LEU 93 HD23 0.09 0.03 -0.08 -0.04 0.89 0.88 2nrdA1 LEU 94 H -0.12 0.08 0.15 -0.55 8.37 7.94 2nrdA1 LEU 94 HA -0.07 0.27 0.69 -0.75 4.35 4.48 2nrdA1 LEU 94 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 2nrdA1 LEU 94 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.53 2nrdA1 LEU 94 HG -0.05 0.17 -0.20 -0.04 1.64 1.52 2nrdA1 LEU 94 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.58 2nrdA1 LEU 94 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.62 2nrdA1 HIS 95 H 0.03 0.62 0.30 -0.55 8.41 8.81 2nrdA1 HIS 95 HA -0.03 0.09 0.69 -0.75 4.63 4.64 2nrdA1 HIS 95 HB2 0.01 0.04 -0.03 -0.04 3.26 3.24 2nrdA1 HIS 95 HB3 -0.01 0.00 0.08 -0.04 3.20 3.23 2nrdA1 HIS 95 HD2 -0.01 0.10 -0.15 -0.04 6.97 6.87 2nrdA1 HIS 95 HE1 -0.29 -0.02 -0.09 -0.04 7.75 7.31 2nrdA1 ASN 96 HD21 0.01 0.32 -0.27 -0.04 7.03 7.05 2nrdA1 ASN 96 HD22 0.01 0.33 -0.08 -0.04 7.74 7.96 2nrdA1 ASN 96 H 0.14 0.20 0.14 -0.55 8.53 8.47 2nrdA1 ASN 96 HA 0.10 0.37 0.30 -0.75 4.76 4.77 2nrdA1 ASN 96 HB2 0.04 0.01 -0.05 -0.04 2.88 2.83 2nrdA1 ASN 96 HB3 0.03 0.05 -0.26 -0.04 2.79 2.57 2nrdA1 ILE 97 H 0.05 0.30 -0.00 -0.55 8.25 8.04 2nrdA1 ILE 97 HA 0.06 0.19 0.47 -0.75 4.18 4.14 2nrdA1 ILE 97 HB 0.04 0.05 -0.31 -0.04 1.89 1.63 2nrdA1 ILE 97 HG12 -0.93 -0.02 -0.40 -0.04 1.49 0.10 2nrdA1 ILE 97 HG13 -0.43 0.01 -0.19 -0.04 1.21 0.56 2nrdA1 ILE 97 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 2nrdA1 ILE 97 HD13 -1.21 -0.01 -0.23 -0.04 0.88 -0.60 2nrdA1 ASP 98 H -0.22 0.70 0.16 -0.55 8.40 8.50 2nrdA1 ASP 98 HA -0.09 0.08 0.54 -0.75 4.63 4.41 2nrdA1 ASP 98 HB2 -0.10 -0.03 0.00 -0.04 2.71 2.55 2nrdA1 ASP 98 HB3 -0.37 0.12 0.05 -0.04 2.70 2.46 2nrdA1 PHE 99 H 0.01 0.72 0.19 -0.55 8.34 8.71 2nrdA1 PHE 99 HA -0.10 0.14 0.98 -0.75 4.62 4.89 2nrdA1 PHE 99 HB2 -0.59 0.14 0.16 -0.04 3.15 2.83 2nrdA1 PHE 99 HB3 -0.45 -0.15 -0.03 -0.04 3.06 2.39 2nrdA1 PHE 99 HD2 -0.13 0.06 -0.13 -0.04 7.28 7.03 2nrdA1 PHE 99 HE2 -0.20 0.02 -0.20 -0.04 7.38 6.96 2nrdA1 PHE 99 HZ -0.38 0.01 -0.20 -0.04 7.32 6.71 2nrdA1 HIS 100 H 0.08 0.72 0.28 -0.55 8.41 8.94 2nrdA1 HIS 100 HA -0.01 0.06 0.47 -0.75 4.63 4.39 2nrdA1 HIS 100 HB2 0.22 -0.02 0.20 -0.04 3.26 3.63 2nrdA1 HIS 100 HB3 0.23 0.02 0.12 -0.04 3.20 3.52 2nrdA1 HIS 100 HD2 -0.03 -0.10 -0.26 -0.04 6.97 6.54 2nrdA1 HIS 100 HE1 0.16 0.07 0.05 -0.04 7.75 7.98 2nrdA1 ALA 101 H -0.07 -0.01 -0.38 -0.55 8.40 7.39 2nrdA1 ALA 101 HA -1.54 0.15 0.44 -0.75 4.34 2.64 2nrdA1 ALA 101 HB3 -0.41 -0.01 -0.08 -0.04 1.41 0.88 2nrdA1 ALA 102 H -0.36 0.29 -0.38 -0.55 8.40 7.40 2nrdA1 ALA 102 HA -0.30 0.17 0.69 -0.75 4.34 4.14 2nrdA1 ALA 102 HB3 -0.91 0.01 -0.04 -0.04 1.41 0.43 2nrdA1 THR 103 H -0.09 0.16 0.16 -0.55 8.28 7.96 2nrdA1 THR 103 HA -0.06 0.17 0.95 -0.75 4.39 4.69 2nrdA1 THR 103 HB -0.02 -0.02 0.19 -0.04 4.32 4.43 2nrdA1 THR 103 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2nrdA1 GLY 104 H -0.03 0.13 0.12 -0.55 8.43 8.09 2nrdA1 GLY 104 HA2 -0.01 0.00 0.37 -0.51 4.01 3.86 2nrdA1 GLY 104 HA3 -0.01 0.27 0.75 -0.51 4.01 4.51 2nrdA1 ALA 105 H -0.00 0.20 0.14 -0.55 8.40 8.19 2nrdA1 ALA 105 HA -0.00 0.09 0.32 -0.75 4.34 4.00 2nrdA1 ALA 105 HB3 0.00 0.05 -0.04 -0.04 1.41 1.39 2nrdA1 LEU 106 H -0.01 0.10 -0.24 -0.55 8.37 7.68 2nrdA1 LEU 106 HA -0.01 0.10 0.27 -0.75 4.35 3.96 2nrdA1 LEU 106 HB2 0.00 0.01 -0.27 -0.04 1.64 1.34 2nrdA1 LEU 106 HB3 0.00 0.04 0.28 -0.04 1.64 1.92 2nrdA1 LEU 106 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2nrdA1 LEU 106 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2nrdA1 LEU 106 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2nrdA1 GLY 107 H -0.04 0.27 -0.21 -0.55 8.43 7.90 2nrdA1 GLY 107 HA2 -0.09 0.15 0.19 -0.51 4.01 3.75 2nrdA1 GLY 107 HA3 -0.04 0.07 0.39 -0.51 4.01 3.92 2nrdA1 GLY 108 H -0.02 0.25 -0.69 -0.55 8.43 7.43 2nrdA1 GLY 108 HA2 0.01 -0.04 0.23 -0.51 4.01 3.71 2nrdA1 GLY 108 HA3 0.03 0.20 0.79 -0.51 4.01 4.52 2nrdA1 GLY 109 H -0.01 0.35 -0.14 -0.55 8.43 8.08 2nrdA1 GLY 109 HA2 0.01 0.02 0.18 -0.51 4.01 3.71 2nrdA1 GLY 109 HA3 -0.00 0.08 0.26 -0.51 4.01 3.83 2nrdA1 ALA 110 H 0.01 0.40 -0.09 -0.55 8.40 8.17 2nrdA1 ALA 110 HA 0.01 0.09 0.52 -0.75 4.34 4.21 2nrdA1 ALA 110 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2nrdA1 LEU 111 H 0.02 0.39 -0.42 -0.55 8.37 7.81 2nrdA1 LEU 111 HA 0.02 0.15 0.77 -0.75 4.35 4.54 2nrdA1 LEU 111 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2nrdA1 LEU 111 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 2nrdA1 LEU 111 HG 0.02 0.03 0.05 -0.04 1.64 1.70 2nrdA1 LEU 111 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2nrdA1 LEU 111 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 2nrdA1 THR 112 H 0.03 0.24 -0.19 -0.55 8.28 7.81 2nrdA1 THR 112 HA 0.04 0.25 0.89 -0.75 4.39 4.82 2nrdA1 THR 112 HB 0.07 -0.05 0.08 -0.04 4.32 4.38 2nrdA1 THR 112 HG23 0.07 0.00 -0.20 -0.04 1.22 1.05 2nrdA1 GLN 113 H 0.02 0.12 -0.17 -0.55 8.47 7.90 2nrdA1 GLN 113 HA 0.03 0.19 0.57 -0.75 4.36 4.40 2nrdA1 GLN 113 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 2nrdA1 GLN 113 HB3 0.00 -0.02 -0.05 -0.04 2.02 1.91 2nrdA1 GLN 113 HG2 -0.01 -0.06 -0.06 -0.04 2.40 2.23 2nrdA1 GLN 113 HG3 0.01 0.08 -0.01 -0.04 2.39 2.43 2nrdA1 GLN 113 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2nrdA1 GLN 113 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2nrdA1 VAL 114 H 0.05 0.63 0.36 -0.55 8.24 8.73 2nrdA1 VAL 114 HA 0.03 0.13 0.96 -0.75 4.13 4.49 2nrdA1 VAL 114 HB 0.05 0.09 -0.14 -0.04 2.12 2.08 2nrdA1 VAL 114 HG13 0.04 0.00 -0.40 -0.04 0.97 0.57 2nrdA1 VAL 114 HG23 0.09 0.02 -0.08 -0.04 0.95 0.93 2nrdA1 ASN 115 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2nrdA1 ASN 115 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 2nrdA1 ASN 115 H 0.02 0.12 0.08 -0.55 8.53 8.20 2nrdA1 ASN 115 HA 0.00 0.07 0.58 -0.75 4.76 4.65 2nrdA1 ASN 115 HB2 0.01 -0.00 0.01 -0.04 2.88 2.86 2nrdA1 ASN 115 HB3 0.01 0.10 0.05 -0.04 2.79 2.90 2nrdA1 PRO 116 HA 0.04 0.14 0.27 -0.51 4.44 4.39 2nrdA1 PRO 116 HB2 0.02 -0.05 0.04 -0.04 2.28 2.25 2nrdA1 PRO 116 HB3 0.03 0.12 0.01 -0.04 2.02 2.15 2nrdA1 PRO 116 HG2 0.02 0.06 -0.31 -0.04 2.03 1.75 2nrdA1 PRO 116 HG3 0.04 -0.03 -0.37 -0.04 2.03 1.63 2nrdA1 PRO 116 HD2 0.01 0.05 0.02 -0.04 3.68 3.71 2nrdA1 PRO 116 HD3 0.00 0.09 -0.25 -0.04 3.65 3.45 2nrdA1 GLY 117 H 0.03 0.66 0.17 -0.55 8.43 8.75 2nrdA1 GLY 117 HA2 0.02 -0.19 0.36 -0.51 4.01 3.70 2nrdA1 GLY 117 HA3 0.02 0.11 0.63 -0.51 4.01 4.26 2nrdA1 GLU 118 H 0.03 0.50 0.03 -0.55 8.60 8.62 2nrdA1 GLU 118 HA 0.02 0.17 1.01 -0.75 4.29 4.74 2nrdA1 GLU 118 HB2 0.03 0.00 0.08 -0.04 2.09 2.17 2nrdA1 GLU 118 HB3 0.03 0.05 0.15 -0.04 1.99 2.17 2nrdA1 GLU 118 HG2 0.02 0.03 -0.12 -0.04 2.34 2.23 2nrdA1 GLU 118 HG3 0.02 0.09 -0.29 -0.04 2.34 2.12 2nrdA1 GLU 119 H 0.03 0.28 0.27 -0.55 8.60 8.63 2nrdA1 GLU 119 HA 0.04 0.29 0.78 -0.75 4.29 4.65 2nrdA1 GLU 119 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 2nrdA1 GLU 119 HB3 0.03 -0.05 -0.07 -0.04 1.99 1.85 2nrdA1 GLU 119 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 2nrdA1 GLU 119 HG3 0.02 0.02 -0.25 -0.04 2.34 2.09 2nrdA1 THR 120 H 0.04 0.49 0.36 -0.55 8.28 8.62 2nrdA1 THR 120 HA 0.03 0.09 0.60 -0.75 4.39 4.35 2nrdA1 THR 120 HB 0.04 0.09 -0.27 -0.04 4.32 4.14 2nrdA1 THR 120 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.07 2nrdA1 THR 121 H 0.03 0.26 0.16 -0.55 8.28 8.18 2nrdA1 THR 121 HA 0.04 0.41 1.11 -0.75 4.39 5.20 2nrdA1 THR 121 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 2nrdA1 THR 121 HG23 0.02 0.00 -0.24 -0.04 1.22 0.96 2nrdA1 LEU 122 H 0.06 0.53 0.27 -0.55 8.37 8.68 2nrdA1 LEU 122 HA 0.05 0.15 0.87 -0.75 4.35 4.67 2nrdA1 LEU 122 HB2 0.08 0.03 -0.07 -0.04 1.64 1.64 2nrdA1 LEU 122 HB3 0.11 -0.03 0.05 -0.04 1.64 1.73 2nrdA1 LEU 122 HG 0.14 0.05 -0.25 -0.04 1.64 1.53 2nrdA1 LEU 122 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.94 2nrdA1 LEU 122 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.88 2nrdA1 ARG 123 H 0.07 0.25 0.20 -0.55 8.46 8.42 2nrdA1 ARG 123 HA 0.00 0.46 1.04 -0.75 4.34 5.09 2nrdA1 ARG 123 HB2 0.01 0.00 -0.06 -0.04 1.90 1.81 2nrdA1 ARG 123 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 2nrdA1 ARG 123 HG2 0.12 -0.06 -0.27 -0.04 1.67 1.42 2nrdA1 ARG 123 HG3 0.02 0.12 -0.10 -0.04 1.67 1.67 2nrdA1 ARG 123 HD2 -0.07 -0.01 -0.13 -0.04 3.22 2.96 2nrdA1 ARG 123 HD3 -0.05 0.01 -0.12 -0.04 3.22 3.02 2nrdA1 PHE 124 H -0.20 0.57 0.30 -0.55 8.34 8.46 2nrdA1 PHE 124 HA -0.01 0.11 0.61 -0.75 4.62 4.57 2nrdA1 PHE 124 HB2 -0.09 -0.03 0.11 -0.04 3.15 3.09 2nrdA1 PHE 124 HB3 -0.09 0.04 -0.19 -0.04 3.06 2.79 2nrdA1 PHE 124 HD2 -0.26 0.11 -0.34 -0.04 7.28 6.75 2nrdA1 PHE 124 HE2 -0.90 0.03 -0.27 -0.04 7.38 6.20 2nrdA1 PHE 124 HZ -0.58 -0.01 -0.20 -0.04 7.32 6.49 2nrdA1 LYS 125 H 0.09 0.14 0.16 -0.55 8.42 8.26 2nrdA1 LYS 125 HA -0.50 0.23 0.89 -0.75 4.32 4.18 2nrdA1 LYS 125 HB2 -0.18 -0.02 0.05 -0.04 1.87 1.68 2nrdA1 LYS 125 HB3 -0.10 -0.05 0.11 -0.04 1.79 1.72 2nrdA1 LYS 125 HG2 -0.29 -0.03 -0.28 -0.04 1.46 0.82 2nrdA1 LYS 125 HG3 -0.96 0.15 -0.12 -0.04 1.46 0.49 2nrdA1 LYS 125 HD2 -0.17 -0.02 -0.05 -0.04 1.69 1.41 2nrdA1 LYS 125 HD3 -0.10 -0.05 -0.04 -0.04 1.68 1.45 2nrdA1 LYS 125 HE2 -0.16 -0.01 -0.06 -0.04 2.99 2.71 2nrdA1 LYS 125 HE3 -0.26 0.14 -0.05 -0.04 2.99 2.78 2nrdA1 ALA 126 H -0.31 0.69 0.18 -0.55 8.40 8.41 2nrdA1 ALA 126 HA 0.02 0.14 0.56 -0.75 4.34 4.31 2nrdA1 ALA 126 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 2nrdA1 THR 127 H -0.03 0.38 0.11 -0.55 8.28 8.19 2nrdA1 THR 127 HA -0.04 0.08 0.57 -0.75 4.39 4.25 2nrdA1 THR 127 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 2nrdA1 THR 127 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.10 2nrdA1 LYS 128 H 0.00 0.17 -0.08 -0.55 8.42 7.95 2nrdA1 LYS 128 HA 0.07 0.22 0.97 -0.75 4.32 4.83 2nrdA1 LYS 128 HB2 0.18 0.01 0.04 -0.04 1.87 2.05 2nrdA1 LYS 128 HB3 0.20 0.07 -0.06 -0.04 1.79 1.97 2nrdA1 LYS 128 HG2 0.06 0.05 -0.09 -0.04 1.46 1.44 2nrdA1 LYS 128 HG3 0.04 -0.13 -0.28 -0.04 1.46 1.05 2nrdA1 LYS 128 HD2 0.08 0.04 -0.05 -0.04 1.69 1.72 2nrdA1 LYS 128 HD3 0.11 0.02 -0.04 -0.04 1.68 1.73 2nrdA1 LYS 128 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 2nrdA1 LYS 128 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2nrdA1 PRO 129 HA 0.15 0.19 0.62 -0.51 4.44 4.89 2nrdA1 PRO 129 HB2 0.17 0.03 0.02 -0.04 2.28 2.45 2nrdA1 PRO 129 HB3 0.10 -0.04 -0.10 -0.04 2.02 1.94 2nrdA1 PRO 129 HG2 0.07 -0.10 0.07 -0.04 2.03 2.03 2nrdA1 PRO 129 HG3 0.07 0.04 0.03 -0.04 2.03 2.14 2nrdA1 PRO 129 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 2nrdA1 PRO 129 HD3 0.07 0.20 0.17 -0.04 3.65 4.05 2nrdA1 GLY 130 H 0.03 0.52 0.40 -0.55 8.43 8.83 2nrdA1 GLY 130 HA2 -1.68 -0.09 0.38 -0.51 4.01 2.11 2nrdA1 GLY 130 HA3 -0.75 0.20 0.93 -0.51 4.01 3.88 2nrdA1 VAL 131 H -0.76 0.57 0.31 -0.55 8.24 7.81 2nrdA1 VAL 131 HA -0.10 0.18 1.02 -0.75 4.13 4.47 2nrdA1 VAL 131 HB -0.10 -0.01 -0.13 -0.04 2.12 1.85 2nrdA1 VAL 131 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 2nrdA1 VAL 131 HG23 -0.22 0.05 -0.16 -0.04 0.95 0.58 2nrdA1 PHE 132 H 0.17 0.65 0.31 -0.55 8.34 8.92 2nrdA1 PHE 132 HA 0.02 0.22 0.89 -0.75 4.62 5.00 2nrdA1 PHE 132 HB2 0.08 -0.08 -0.05 -0.04 3.15 3.05 2nrdA1 PHE 132 HB3 0.10 -0.04 -0.02 -0.04 3.06 3.06 2nrdA1 PHE 132 HD2 0.04 0.04 -0.24 -0.04 7.28 7.08 2nrdA1 PHE 132 HE2 -0.02 0.05 -0.15 -0.04 7.38 7.22 2nrdA1 PHE 132 HZ -0.03 -0.03 -0.27 -0.04 7.32 6.96 2nrdA1 VAL 133 H 0.17 0.20 0.14 -0.55 8.24 8.19 2nrdA1 VAL 133 HA -0.10 0.26 0.87 -0.75 4.13 4.41 2nrdA1 VAL 133 HB -0.21 0.06 -0.01 -0.04 2.12 1.92 2nrdA1 VAL 133 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.67 2nrdA1 VAL 133 HG23 0.02 -0.02 -0.36 -0.04 0.95 0.54 2nrdA1 TYR 134 H -0.39 0.52 0.15 -0.55 8.29 8.01 2nrdA1 TYR 134 HA -0.43 0.22 0.78 -0.75 4.56 4.38 2nrdA1 TYR 134 HB2 -1.15 0.06 -0.01 -0.04 3.06 1.92 2nrdA1 TYR 134 HB3 -0.42 -0.07 -0.08 -0.04 2.98 2.37 2nrdA1 TYR 134 HD2 -0.33 0.01 -0.49 -0.04 7.15 6.30 2nrdA1 TYR 134 HE2 -0.45 0.15 -0.15 -0.04 6.85 6.35 2nrdA1 HIS 135 H -0.33 0.62 0.30 -0.55 8.41 8.45 2nrdA1 HIS 135 HA 0.28 0.08 0.51 -0.75 4.63 4.74 2nrdA1 HIS 135 HB2 0.08 0.16 0.27 -0.04 3.26 3.73 2nrdA1 HIS 135 HB3 -0.03 0.01 0.05 -0.04 3.20 3.19 2nrdA1 HIS 135 HD2 -0.26 -0.06 -0.24 -0.04 6.97 6.37 2nrdA1 HIS 135 HE1 0.10 -0.07 -0.11 -0.04 7.75 7.62 2nrdA1 CYS 136 H 0.37 0.56 0.23 -0.55 8.50 9.12 2nrdA1 CYS 136 HA 0.21 0.13 0.46 -0.75 4.58 4.62 2nrdA1 CYS 136 HB2 0.05 0.05 0.10 -0.04 2.97 3.13 2nrdA1 CYS 136 HB3 0.17 0.05 0.08 -0.04 2.97 3.22 2nrdA1 ALA 137 H 0.06 0.05 -0.20 -0.55 8.40 7.76 2nrdA1 ALA 137 HA 0.10 0.13 0.42 -0.75 4.34 4.24 2nrdA1 ALA 137 HB3 0.12 0.02 -0.11 -0.04 1.41 1.40 2nrdA1 PRO 138 HA -0.05 0.10 0.48 -0.51 4.44 4.46 2nrdA1 PRO 138 HB2 -0.21 0.03 -0.15 -0.04 2.28 1.91 2nrdA1 PRO 138 HB3 -0.17 0.07 -0.14 -0.04 2.02 1.75 2nrdA1 PRO 138 HG2 -1.23 0.14 -0.05 -0.04 2.03 0.84 2nrdA1 PRO 138 HG3 -0.31 -0.04 -0.08 -0.04 2.03 1.55 2nrdA1 PRO 138 HD2 -0.22 0.06 -0.23 -0.04 3.68 3.25 2nrdA1 PRO 138 HD3 -0.14 0.12 -0.22 -0.04 3.65 3.36 2nrdA1 GLU 139 H -0.02 0.16 0.08 -0.55 8.60 8.27 2nrdA1 GLU 139 HA 0.01 -0.01 0.31 -0.75 4.29 3.85 2nrdA1 GLU 139 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 2nrdA1 GLU 139 HB3 -0.01 0.01 0.11 -0.04 1.99 2.07 2nrdA1 GLU 139 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 2nrdA1 GLU 139 HG3 0.01 0.03 -0.21 -0.04 2.34 2.12 2nrdA1 GLY 140 H 0.03 0.09 0.15 -0.55 8.43 8.15 2nrdA1 GLY 140 HA2 0.04 0.00 0.37 -0.51 4.01 3.92 2nrdA1 GLY 140 HA3 0.03 0.16 0.51 -0.51 4.01 4.20 2nrdA1 MET 141 H 0.04 0.64 -0.32 -0.55 8.47 8.28 2nrdA1 MET 141 HA 0.25 0.17 0.83 -0.75 4.52 5.01 2nrdA1 MET 141 HB2 0.60 -0.07 0.12 -0.04 2.15 2.75 2nrdA1 MET 141 HB3 0.19 0.05 -0.15 -0.04 2.03 2.09 2nrdA1 MET 141 HG2 -0.02 0.13 -0.24 -0.04 2.63 2.45 2nrdA1 MET 141 HG3 -0.26 -0.02 -0.11 -0.04 2.56 2.13 2nrdA1 MET 141 HE3 -0.07 0.03 -0.09 -0.04 2.10 1.92 2nrdA1 VAL 142 H 0.09 0.08 -0.09 -0.55 8.24 7.76 2nrdA1 VAL 142 HA 0.08 0.06 0.26 -0.75 4.13 3.78 2nrdA1 VAL 142 HB 0.08 0.02 0.07 -0.04 2.12 2.25 2nrdA1 VAL 142 HG13 0.12 0.03 -0.11 -0.04 0.97 0.96 2nrdA1 VAL 142 HG23 0.06 -0.04 -0.18 -0.04 0.95 0.74 2nrdA1 PRO 143 HA 0.08 0.08 0.38 -0.51 4.44 4.47 2nrdA1 PRO 143 HB2 0.05 0.08 -0.04 -0.04 2.28 2.33 2nrdA1 PRO 143 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2nrdA1 PRO 143 HG2 0.11 0.02 -0.03 -0.04 2.03 2.09 2nrdA1 PRO 143 HG3 0.05 0.09 -0.00 -0.04 2.03 2.12 2nrdA1 PRO 143 HD2 0.11 -0.02 -0.02 -0.04 3.68 3.71 2nrdA1 PRO 143 HD3 0.07 0.14 0.06 -0.04 3.65 3.88 2nrdA1 TRP 144 H 0.38 0.11 -0.45 -0.55 7.97 7.46 2nrdA1 TRP 144 HA 0.08 0.06 0.24 -0.75 4.62 4.25 2nrdA1 TRP 144 HB2 0.18 -0.04 0.01 -0.04 3.23 3.35 2nrdA1 TRP 144 HB3 0.26 0.12 0.05 -0.04 3.23 3.61 2nrdA1 TRP 144 HD1 0.07 0.02 -0.02 -0.04 7.22 7.24 2nrdA1 TRP 144 HE1 0.02 0.00 -0.05 -0.04 10.20 10.13 2nrdA1 TRP 144 HE3 0.16 0.04 -0.04 -0.04 7.59 7.70 2nrdA1 TRP 144 HZ2 -0.02 0.12 -0.04 -0.04 7.44 7.46 2nrdA1 TRP 144 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.90 2nrdA1 TRP 144 HH2 -0.06 -0.13 -0.29 -0.04 7.19 6.66 2nrdA1 HIS 145 H 0.40 0.50 -0.08 -0.55 8.41 8.68 2nrdA1 HIS 145 HA -0.27 0.06 0.54 -0.75 4.63 4.22 2nrdA1 HIS 145 HB2 0.05 0.10 0.06 -0.04 3.26 3.42 2nrdA1 HIS 145 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.11 2nrdA1 HIS 145 HD2 0.12 0.07 0.01 -0.04 6.97 7.12 2nrdA1 HIS 145 HE1 -0.53 0.17 -0.01 -0.04 7.75 7.34 2nrdA1 VAL 146 H 0.14 0.49 -0.10 -0.55 8.24 8.22 2nrdA1 VAL 146 HA 0.05 0.08 0.40 -0.75 4.13 3.91 2nrdA1 VAL 146 HB 0.01 0.02 0.11 -0.04 2.12 2.21 2nrdA1 VAL 146 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.66 2nrdA1 VAL 146 HG23 -0.05 0.03 0.04 -0.04 0.95 0.92 2nrdA1 THR 147 H 0.10 0.74 -0.01 -0.55 8.28 8.56 2nrdA1 THR 147 HA 0.06 0.07 0.51 -0.75 4.39 4.28 2nrdA1 THR 147 HB 0.35 0.01 0.19 -0.04 4.32 4.83 2nrdA1 THR 147 HG23 0.12 -0.02 0.01 -0.04 1.22 1.29 2nrdA1 SER 148 H 0.02 0.28 -0.78 -0.55 8.46 7.43 2nrdA1 SER 148 HA 0.19 0.12 0.85 -0.75 4.49 4.89 2nrdA1 SER 148 HB2 -0.28 0.07 0.20 -0.04 3.95 3.90 2nrdA1 SER 148 HB3 -0.18 -0.05 0.30 -0.04 3.93 3.95 2nrdA1 GLY 149 H 0.05 0.31 -0.22 -0.55 8.43 8.02 2nrdA1 GLY 149 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 2nrdA1 GLY 149 HA3 0.08 0.09 0.63 -0.51 4.01 4.30 2nrdA1 MET 150 H -0.02 0.30 0.08 -0.55 8.47 8.29 2nrdA1 MET 150 HA -0.08 0.13 0.73 -0.75 4.52 4.54 2nrdA1 MET 150 HB2 -0.16 0.11 0.09 -0.04 2.15 2.14 2nrdA1 MET 150 HB3 -0.01 -0.13 0.13 -0.04 2.03 1.97 2nrdA1 MET 150 HG2 -0.66 -0.14 -0.06 -0.04 2.63 1.72 2nrdA1 MET 150 HG3 -0.78 0.01 -0.26 -0.04 2.56 1.48 2nrdA1 MET 150 HE3 -0.90 0.01 -0.15 -0.04 2.10 1.01 2nrdA1 ASN 151 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.86 2nrdA1 ASN 151 HD22 0.01 0.07 -0.22 -0.04 7.74 7.56 2nrdA1 ASN 151 H 0.13 0.59 0.27 -0.55 8.53 8.98 2nrdA1 ASN 151 HA 0.23 0.09 0.76 -0.75 4.76 5.09 2nrdA1 ASN 151 HB2 -0.02 0.07 0.21 -0.04 2.88 3.10 2nrdA1 ASN 151 HB3 0.08 0.04 -0.02 -0.04 2.79 2.85 2nrdA1 GLY 152 H -0.67 0.60 0.32 -0.55 8.43 8.13 2nrdA1 GLY 152 HA2 -0.10 0.11 0.49 -0.51 4.01 3.99 2nrdA1 GLY 152 HA3 -0.69 0.10 0.35 -0.51 4.01 3.26 2nrdA1 ALA 153 H -0.41 0.42 0.09 -0.55 8.40 7.95 2nrdA1 ALA 153 HA -0.23 0.07 0.74 -0.75 4.34 4.17 2nrdA1 ALA 153 HB3 -0.26 0.01 -0.11 -0.04 1.41 1.00 2nrdA1 ILE 154 H 0.10 0.57 0.24 -0.55 8.25 8.60 2nrdA1 ILE 154 HA 0.04 0.19 0.98 -0.75 4.18 4.64 2nrdA1 ILE 154 HB 0.29 -0.01 -0.13 -0.04 1.89 2.00 2nrdA1 ILE 154 HG12 0.11 0.02 -0.46 -0.04 1.49 1.12 2nrdA1 ILE 154 HG13 0.03 0.11 -0.15 -0.04 1.21 1.16 2nrdA1 ILE 154 HG23 0.32 -0.02 -0.12 -0.04 0.93 1.07 2nrdA1 ILE 154 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 2nrdA1 MET 155 H -0.02 0.82 0.33 -0.55 8.47 9.06 2nrdA1 MET 155 HA 0.04 0.20 1.08 -0.75 4.52 5.09 2nrdA1 MET 155 HB2 -0.06 -0.04 -0.03 -0.04 2.15 1.98 2nrdA1 MET 155 HB3 -0.10 0.01 0.13 -0.04 2.03 2.03 2nrdA1 MET 155 HG2 0.04 -0.01 -0.29 -0.04 2.63 2.33 2nrdA1 MET 155 HG3 0.14 0.02 -0.17 -0.04 2.56 2.51 2nrdA1 MET 155 HE3 -0.16 0.00 -0.12 -0.04 2.10 1.78 2nrdA1 VAL 156 H 0.12 0.91 0.24 -0.55 8.24 8.96 2nrdA1 VAL 156 HA 0.03 0.14 0.63 -0.75 4.13 4.18 2nrdA1 VAL 156 HB 0.25 0.02 0.27 -0.04 2.12 2.62 2nrdA1 VAL 156 HG13 0.07 -0.01 -0.40 -0.04 0.97 0.59 2nrdA1 VAL 156 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.78 2nrdA1 LEU 157 H -0.10 0.60 0.10 -0.55 8.37 8.42 2nrdA1 LEU 157 HA 0.09 0.06 0.59 -0.75 4.35 4.33 2nrdA1 LEU 157 HB2 -0.38 0.07 0.12 -0.04 1.64 1.41 2nrdA1 LEU 157 HB3 -0.01 0.16 0.03 -0.04 1.64 1.78 2nrdA1 LEU 157 HG -0.08 -0.07 -0.10 -0.04 1.64 1.35 2nrdA1 LEU 157 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.81 2nrdA1 LEU 157 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 2nrdA1 PRO 158 HA 0.08 0.03 0.47 -0.51 4.44 4.50 2nrdA1 PRO 158 HB2 0.00 0.13 -0.02 -0.04 2.28 2.35 2nrdA1 PRO 158 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2nrdA1 PRO 158 HG2 -0.06 0.14 -0.00 -0.04 2.03 2.07 2nrdA1 PRO 158 HG3 0.09 0.00 0.02 -0.04 2.03 2.11 2nrdA1 PRO 158 HD2 -0.13 0.07 0.01 -0.04 3.68 3.59 2nrdA1 PRO 158 HD3 0.06 0.11 0.19 -0.04 3.65 3.98 2nrdA1 ARG 159 H 0.06 0.15 0.20 -0.55 8.46 8.31 2nrdA1 ARG 159 HA 0.07 0.10 0.45 -0.75 4.34 4.21 2nrdA1 ARG 159 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 2nrdA1 ARG 159 HB3 -0.04 0.00 0.15 -0.04 1.80 1.87 2nrdA1 ARG 159 HG2 0.08 -0.05 0.04 -0.04 1.67 1.69 2nrdA1 ARG 159 HG3 0.04 -0.04 0.12 -0.04 1.67 1.75 2nrdA1 ARG 159 HD2 0.02 0.33 0.01 -0.04 3.22 3.54 2nrdA1 ARG 159 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.13 2nrdA1 ASP 160 H 0.02 0.03 -0.46 -0.55 8.40 7.44 2nrdA1 ASP 160 HA -0.02 0.17 0.87 -0.75 4.63 4.90 2nrdA1 ASP 160 HB2 -0.02 0.01 0.12 -0.04 2.71 2.78 2nrdA1 ASP 160 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 2nrdA1 GLY 161 H 0.04 0.50 -0.29 -0.55 8.43 8.13 2nrdA1 GLY 161 HA2 -0.01 0.10 0.23 -0.51 4.01 3.81 2nrdA1 GLY 161 HA3 -0.04 0.01 0.26 -0.51 4.01 3.73 2nrdA1 LEU 162 H -0.10 0.10 0.17 -0.55 8.37 7.98 2nrdA1 LEU 162 HA -0.27 0.12 0.65 -0.75 4.35 4.10 2nrdA1 LEU 162 HB2 -0.10 0.16 0.14 -0.04 1.64 1.80 2nrdA1 LEU 162 HB3 -0.20 0.01 0.01 -0.04 1.64 1.42 2nrdA1 LEU 162 HG -0.29 -0.04 0.01 -0.04 1.64 1.27 2nrdA1 LEU 162 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.65 2nrdA1 LEU 162 HD23 -1.55 0.02 -0.04 -0.04 0.89 -0.72 2nrdA1 LYS 163 H -0.02 0.26 0.20 -0.55 8.42 8.31 2nrdA1 LYS 163 HA -0.09 0.18 0.77 -0.75 4.32 4.42 2nrdA1 LYS 163 HB2 0.03 0.03 -0.05 -0.04 1.87 1.83 2nrdA1 LYS 163 HB3 -0.02 -0.12 -0.17 -0.04 1.79 1.44 2nrdA1 LYS 163 HG2 -0.03 0.04 -0.39 -0.04 1.46 1.05 2nrdA1 LYS 163 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.22 2nrdA1 LYS 163 HD2 -0.05 -0.08 -0.79 -0.04 1.69 0.73 2nrdA1 LYS 163 HD3 -0.06 0.20 -0.37 -0.04 1.68 1.41 2nrdA1 LYS 163 HE2 -0.02 0.05 -0.11 -0.04 2.99 2.87 2nrdA1 LYS 163 HE3 -0.03 -0.07 -0.09 -0.04 2.99 2.75 2nrdA1 ASP 164 H -0.14 0.58 0.17 -0.55 8.40 8.46 2nrdA1 ASP 164 HA -0.33 0.16 0.57 -0.75 4.63 4.29 2nrdA1 ASP 164 HB2 -0.15 -0.07 0.16 -0.04 2.71 2.60 2nrdA1 ASP 164 HB3 -0.58 0.08 0.00 -0.04 2.70 2.16 2nrdA1 GLU 165 H -0.02 0.16 0.15 -0.55 8.60 8.34 2nrdA1 GLU 165 HA -0.01 0.16 0.35 -0.75 4.29 4.04 2nrdA1 GLU 165 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.96 2nrdA1 GLU 165 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 2nrdA1 GLU 165 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.29 2nrdA1 GLU 165 HG3 -0.07 0.09 0.07 -0.04 2.34 2.39 2nrdA1 LYS 166 H -0.02 -0.03 -0.34 -0.55 8.42 7.48 2nrdA1 LYS 166 HA -0.01 0.27 0.92 -0.75 4.32 4.74 2nrdA1 LYS 166 HB2 -0.01 -0.05 -0.00 -0.04 1.87 1.76 2nrdA1 LYS 166 HB3 -0.01 0.05 0.14 -0.04 1.79 1.92 2nrdA1 LYS 166 HG2 -0.01 0.08 -0.09 -0.04 1.46 1.41 2nrdA1 LYS 166 HG3 -0.00 -0.10 -0.04 -0.04 1.46 1.28 2nrdA1 LYS 166 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 2nrdA1 LYS 166 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2nrdA1 LYS 166 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2nrdA1 LYS 166 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2nrdA1 GLY 167 H -0.02 0.46 -0.30 -0.55 8.43 8.02 2nrdA1 GLY 167 HA2 -0.00 0.09 0.21 -0.51 4.01 3.80 2nrdA1 GLY 167 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 2nrdA1 GLN 168 H -0.05 -0.12 -0.22 -0.55 8.47 7.54 2nrdA1 GLN 168 HA -0.04 0.21 0.65 -0.75 4.36 4.43 2nrdA1 GLN 168 HB2 -0.03 0.00 -0.04 -0.04 2.15 2.04 2nrdA1 GLN 168 HB3 -0.06 -0.11 0.00 -0.04 2.02 1.81 2nrdA1 GLN 168 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 2nrdA1 GLN 168 HG3 -0.04 0.13 0.09 -0.04 2.39 2.52 2nrdA1 GLN 168 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2nrdA1 GLN 168 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2nrdA1 PRO 169 HA -0.08 0.30 0.57 -0.51 4.44 4.72 2nrdA1 PRO 169 HB2 -0.05 -0.07 -0.03 -0.04 2.28 2.10 2nrdA1 PRO 169 HB3 -0.05 0.09 0.01 -0.04 2.02 2.03 2nrdA1 PRO 169 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 2nrdA1 PRO 169 HG3 -0.04 0.13 0.06 -0.04 2.03 2.14 2nrdA1 PRO 169 HD2 -0.04 0.05 0.18 -0.04 3.68 3.82 2nrdA1 PRO 169 HD3 -0.04 0.17 0.26 -0.04 3.65 4.00 2nrdA1 LEU 170 H -0.12 0.79 0.12 -0.55 8.37 8.62 2nrdA1 LEU 170 HA -0.22 0.10 0.75 -0.75 4.35 4.23 2nrdA1 LEU 170 HB2 -0.25 -0.03 -0.23 -0.04 1.64 1.09 2nrdA1 LEU 170 HB3 -0.76 -0.03 -0.19 -0.04 1.64 0.61 2nrdA1 LEU 170 HG -0.40 0.01 -0.45 -0.04 1.64 0.76 2nrdA1 LEU 170 HD13 -0.82 -0.00 -0.29 -0.04 0.93 -0.23 2nrdA1 LEU 170 HD23 -0.72 0.03 -0.10 -0.04 0.89 0.05 2nrdA1 THR 171 H 0.08 0.23 0.03 -0.55 8.28 8.07 2nrdA1 THR 171 HA -0.03 0.15 0.92 -0.75 4.39 4.67 2nrdA1 THR 171 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 2nrdA1 THR 171 HG23 -0.09 0.02 -0.11 -0.04 1.22 0.99 2nrdA1 TYR 172 H -0.27 0.15 0.09 -0.55 8.29 7.70 2nrdA1 TYR 172 HA -0.01 0.12 0.82 -0.75 4.56 4.73 2nrdA1 TYR 172 HB2 -0.08 0.16 0.06 -0.04 3.06 3.16 2nrdA1 TYR 172 HB3 -0.00 -0.06 -0.14 -0.04 2.98 2.74 2nrdA1 TYR 172 HD2 0.10 0.00 -0.31 -0.04 7.15 6.90 2nrdA1 TYR 172 HE2 0.05 0.02 -0.11 -0.04 6.85 6.77 2nrdA1 ASP 173 H 0.06 0.62 0.43 -0.55 8.40 8.96 2nrdA1 ASP 173 HA 0.01 0.14 0.80 -0.75 4.63 4.82 2nrdA1 ASP 173 HB2 0.04 -0.02 0.18 -0.04 2.71 2.86 2nrdA1 ASP 173 HB3 0.03 0.00 0.09 -0.04 2.70 2.77 2nrdA1 LYS 174 H 0.09 0.35 0.33 -0.55 8.42 8.64 2nrdA1 LYS 174 HA -0.00 0.22 0.84 -0.75 4.32 4.63 2nrdA1 LYS 174 HB2 0.05 -0.08 0.04 -0.04 1.87 1.84 2nrdA1 LYS 174 HB3 -0.23 0.06 0.00 -0.04 1.79 1.59 2nrdA1 LYS 174 HG2 -0.02 0.08 0.06 -0.04 1.46 1.54 2nrdA1 LYS 174 HG3 0.03 -0.08 -0.23 -0.04 1.46 1.14 2nrdA1 LYS 174 HD2 0.13 -0.11 0.03 -0.04 1.69 1.70 2nrdA1 LYS 174 HD3 0.10 0.09 0.04 -0.04 1.68 1.88 2nrdA1 LYS 174 HE2 0.14 0.03 -0.09 -0.04 2.99 3.03 2nrdA1 LYS 174 HE3 0.08 0.02 0.00 -0.04 2.99 3.05 2nrdA1 ILE 175 H -0.21 0.32 0.19 -0.55 8.25 8.00 2nrdA1 ILE 175 HA -0.18 0.26 0.95 -0.75 4.18 4.45 2nrdA1 ILE 175 HB -0.43 -0.04 -0.10 -0.04 1.89 1.28 2nrdA1 ILE 175 HG12 -0.07 0.05 -0.28 -0.04 1.49 1.15 2nrdA1 ILE 175 HG13 -0.24 0.02 0.02 -0.04 1.21 0.97 2nrdA1 ILE 175 HG23 0.12 -0.00 -0.05 -0.04 0.93 0.97 2nrdA1 ILE 175 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.52 2nrdA1 TYR 176 H 0.05 0.51 0.38 -0.55 8.29 8.68 2nrdA1 TYR 176 HA -0.04 0.37 0.97 -0.75 4.56 5.10 2nrdA1 TYR 176 HB2 -0.05 -0.08 0.06 -0.04 3.06 2.95 2nrdA1 TYR 176 HB3 -0.18 0.03 0.02 -0.04 2.98 2.82 2nrdA1 TYR 176 HD2 -0.10 0.05 -0.08 -0.04 7.15 6.97 2nrdA1 TYR 176 HE2 0.02 0.05 -0.02 -0.04 6.85 6.85 2nrdA1 TYR 177 H 0.13 0.66 0.27 -0.55 8.29 8.80 2nrdA1 TYR 177 HA -0.02 0.18 1.04 -0.75 4.56 5.00 2nrdA1 TYR 177 HB2 -0.01 -0.03 -0.11 -0.04 3.06 2.87 2nrdA1 TYR 177 HB3 -0.02 0.06 0.06 -0.04 2.98 3.03 2nrdA1 TYR 177 HD2 -0.02 0.07 -0.10 -0.04 7.15 7.06 2nrdA1 TYR 177 HE2 -0.05 0.16 -0.20 -0.04 6.85 6.72 2nrdA1 VAL 178 H -0.05 0.86 0.28 -0.55 8.24 8.79 2nrdA1 VAL 178 HA -0.46 0.18 1.01 -0.75 4.13 4.10 2nrdA1 VAL 178 HB -0.39 -0.00 0.12 -0.04 2.12 1.81 2nrdA1 VAL 178 HG13 -0.89 -0.02 -0.20 -0.04 0.97 -0.18 2nrdA1 VAL 178 HG23 -0.32 0.01 -0.17 -0.04 0.95 0.42 2nrdA1 GLY 179 H -0.57 0.24 0.17 -0.55 8.43 7.72 2nrdA1 GLY 179 HA2 -0.31 0.09 0.97 -0.51 4.01 4.25 2nrdA1 GLY 179 HA3 -0.38 0.07 0.36 -0.51 4.01 3.55 2nrdA1 GLU 180 H -0.12 0.58 0.29 -0.55 8.60 8.80 2nrdA1 GLU 180 HA 0.15 0.26 0.90 -0.75 4.29 4.85 2nrdA1 GLU 180 HB2 0.23 -0.05 -0.05 -0.04 2.09 2.18 2nrdA1 GLU 180 HB3 0.16 0.09 0.14 -0.04 1.99 2.34 2nrdA1 GLU 180 HG2 0.06 -0.05 -0.37 -0.04 2.34 1.94 2nrdA1 GLU 180 HG3 0.16 0.06 -0.20 -0.04 2.34 2.32 2nrdA1 GLN 181 H -0.09 0.74 0.27 -0.55 8.47 8.84 2nrdA1 GLN 181 HA -0.19 0.09 0.98 -0.75 4.36 4.48 2nrdA1 GLN 181 HB2 -0.25 0.00 -0.23 -0.04 2.15 1.63 2nrdA1 GLN 181 HB3 -0.47 -0.04 -0.02 -0.04 2.02 1.45 2nrdA1 GLN 181 HG2 -0.93 0.01 -0.18 -0.04 2.40 1.26 2nrdA1 GLN 181 HG3 -1.37 0.06 -0.45 -0.04 2.39 0.60 2nrdA1 GLN 181 HE21 -0.09 0.00 0.04 -0.04 6.97 6.88 2nrdA1 GLN 181 HE22 -0.29 0.44 0.06 -0.04 7.69 7.87 2nrdA1 ASP 182 H -0.18 0.13 0.15 -0.55 8.40 7.95 2nrdA1 ASP 182 HA -0.21 0.21 1.01 -0.75 4.63 4.88 2nrdA1 ASP 182 HB2 -0.22 0.07 0.01 -0.04 2.71 2.53 2nrdA1 ASP 182 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.60 2nrdA1 PHE 183 H -0.11 0.85 0.40 -0.55 8.34 8.93 2nrdA1 PHE 183 HA 0.03 0.30 0.91 -0.75 4.62 5.11 2nrdA1 PHE 183 HB2 -0.09 -0.03 0.05 -0.04 3.15 3.04 2nrdA1 PHE 183 HB3 -0.08 -0.06 -0.06 -0.04 3.06 2.82 2nrdA1 PHE 183 HD2 -0.07 0.10 -0.06 -0.04 7.28 7.22 2nrdA1 PHE 183 HE2 -0.07 0.03 -0.27 -0.04 7.38 7.02 2nrdA1 PHE 183 HZ -0.07 0.03 -0.16 -0.04 7.32 7.09 2nrdA1 TYR 184 H 0.39 0.28 -0.00 -0.55 8.29 8.41 2nrdA1 TYR 184 HA 0.14 0.05 0.87 -0.75 4.56 4.86 2nrdA1 TYR 184 HB2 0.13 -0.01 0.07 -0.04 3.06 3.21 2nrdA1 TYR 184 HB3 0.10 0.09 -0.19 -0.04 2.98 2.93 2nrdA1 TYR 184 HD2 0.10 0.13 -0.25 -0.04 7.15 7.09 2nrdA1 TYR 184 HE2 0.04 -0.00 -0.39 -0.04 6.85 6.46 2nrdA1 VAL 185 H 0.13 0.07 -0.05 -0.55 8.24 7.85 2nrdA1 VAL 185 HA 0.13 0.14 0.62 -0.75 4.13 4.27 2nrdA1 VAL 185 HB -0.19 -0.02 0.05 -0.04 2.12 1.92 2nrdA1 VAL 185 HG13 0.02 0.03 -0.01 -0.04 0.97 0.97 2nrdA1 VAL 185 HG23 -0.25 -0.02 -0.09 -0.04 0.95 0.54 2nrdA1 PRO 186 HA 0.16 0.07 0.42 -0.51 4.44 4.58 2nrdA1 PRO 186 HB2 0.27 -0.06 -0.04 -0.04 2.28 2.40 2nrdA1 PRO 186 HB3 0.16 0.04 0.03 -0.04 2.02 2.20 2nrdA1 PRO 186 HG2 0.26 -0.02 -0.01 -0.04 2.03 2.21 2nrdA1 PRO 186 HG3 0.13 0.10 -0.13 -0.04 2.03 2.09 2nrdA1 PRO 186 HD2 0.30 0.09 0.18 -0.04 3.68 4.21 2nrdA1 PRO 186 HD3 0.20 0.18 0.30 -0.04 3.65 4.29 2nrdA1 LYS 187 H 0.11 0.17 0.19 -0.55 8.42 8.33 2nrdA1 LYS 187 HA 0.07 0.20 0.93 -0.75 4.32 4.77 2nrdA1 LYS 187 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 2nrdA1 LYS 187 HB3 -0.05 -0.05 -0.10 -0.04 1.79 1.55 2nrdA1 LYS 187 HG2 -0.03 -0.03 -0.38 -0.04 1.46 0.97 2nrdA1 LYS 187 HG3 0.19 0.12 -0.20 -0.04 1.46 1.54 2nrdA1 LYS 187 HD2 -0.18 0.00 -0.08 -0.04 1.69 1.39 2nrdA1 LYS 187 HD3 -0.13 0.00 -0.06 -0.04 1.68 1.44 2nrdA1 LYS 187 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2nrdA1 LYS 187 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2nrdA1 ASP 188 H -0.03 0.60 0.19 -0.55 8.40 8.62 2nrdA1 ASP 188 HA 0.00 0.17 0.73 -0.75 4.63 4.79 2nrdA1 ASP 188 HB2 -0.01 -0.09 0.19 -0.04 2.71 2.75 2nrdA1 ASP 188 HB3 -0.02 0.10 0.07 -0.04 2.70 2.80 2nrdA1 GLU 189 H -0.01 0.13 0.15 -0.55 8.60 8.32 2nrdA1 GLU 189 HA -0.01 0.15 0.26 -0.75 4.29 3.94 2nrdA1 GLU 189 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 2nrdA1 GLU 189 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2nrdA1 GLU 189 HG2 -0.01 0.05 0.04 -0.04 2.34 2.39 2nrdA1 GLU 189 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 2nrdA1 ALA 190 H -0.03 -0.00 -0.14 -0.55 8.40 7.69 2nrdA1 ALA 190 HA -0.03 0.18 0.61 -0.75 4.34 4.35 2nrdA1 ALA 190 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 2nrdA1 GLY 191 H -0.06 0.26 -0.42 -0.55 8.43 7.67 2nrdA1 GLY 191 HA2 -0.10 0.09 0.21 -0.51 4.01 3.71 2nrdA1 GLY 191 HA3 -0.11 0.20 0.75 -0.51 4.01 4.34 2nrdA1 ASN 192 HD21 -0.04 0.04 -0.06 -0.04 7.03 6.93 2nrdA1 ASN 192 HD22 -0.04 -0.09 -0.03 -0.04 7.74 7.54 2nrdA1 ASN 192 H -0.10 -0.09 -0.08 -0.55 8.53 7.71 2nrdA1 ASN 192 HA -0.25 0.16 0.67 -0.75 4.76 4.59 2nrdA1 ASN 192 HB2 -0.06 -0.10 0.03 -0.04 2.88 2.71 2nrdA1 ASN 192 HB3 -0.06 0.11 0.03 -0.04 2.79 2.83 2nrdA1 TYR 193 H -0.19 0.10 0.14 -0.55 8.29 7.80 2nrdA1 TYR 193 HA 0.03 0.23 0.55 -0.75 4.56 4.62 2nrdA1 TYR 193 HB2 0.02 -0.09 0.09 -0.04 3.06 3.04 2nrdA1 TYR 193 HB3 0.03 0.12 0.02 -0.04 2.98 3.11 2nrdA1 TYR 193 HD2 0.06 0.06 -0.09 -0.04 7.15 7.14 2nrdA1 TYR 193 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 2nrdA1 LYS 194 H 0.15 0.70 0.25 -0.55 8.42 8.96 2nrdA1 LYS 194 HA -0.08 0.06 0.63 -0.75 4.32 4.17 2nrdA1 LYS 194 HB2 0.06 0.10 -0.04 -0.04 1.87 1.94 2nrdA1 LYS 194 HB3 -0.50 -0.00 -0.14 -0.04 1.79 1.10 2nrdA1 LYS 194 HG2 -0.09 -0.02 -0.06 -0.04 1.46 1.25 2nrdA1 LYS 194 HG3 -0.09 -0.02 -0.03 -0.04 1.46 1.28 2nrdA1 LYS 194 HD2 0.00 -0.09 -0.32 -0.04 1.69 1.24 2nrdA1 LYS 194 HD3 0.06 0.07 -0.53 -0.04 1.68 1.24 2nrdA1 LYS 194 HE2 0.05 0.16 -0.23 -0.04 2.99 2.93 2nrdA1 LYS 194 HE3 0.12 -0.03 -0.16 -0.04 2.99 2.88 2nrdA1 LYS 195 H -0.32 0.19 0.18 -0.55 8.42 7.91 2nrdA1 LYS 195 HA -0.09 0.22 0.81 -0.75 4.32 4.50 2nrdA1 LYS 195 HB2 -0.06 0.04 -0.09 -0.04 1.87 1.72 2nrdA1 LYS 195 HB3 -0.10 -0.05 0.04 -0.04 1.79 1.64 2nrdA1 LYS 195 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.29 2nrdA1 LYS 195 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 2nrdA1 LYS 195 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 2nrdA1 LYS 195 HD3 -0.03 0.09 0.07 -0.04 1.68 1.76 2nrdA1 LYS 195 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2nrdA1 LYS 195 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.95 2nrdA1 TYR 196 H 0.18 0.28 0.12 -0.55 8.29 8.32 2nrdA1 TYR 196 HA 0.07 0.17 0.90 -0.75 4.56 4.95 2nrdA1 TYR 196 HB2 0.14 0.06 -0.10 -0.04 3.06 3.11 2nrdA1 TYR 196 HB3 0.04 -0.13 -0.01 -0.04 2.98 2.84 2nrdA1 TYR 196 HD2 0.08 -0.00 -0.14 -0.04 7.15 7.06 2nrdA1 TYR 196 HE2 0.05 0.04 -0.08 -0.04 6.85 6.82 2nrdA1 GLU 197 H 0.17 0.08 0.14 -0.55 8.60 8.44 2nrdA1 GLU 197 HA 0.16 0.17 0.52 -0.75 4.29 4.38 2nrdA1 GLU 197 HB2 0.08 0.00 0.15 -0.04 2.09 2.28 2nrdA1 GLU 197 HB3 0.06 0.00 -0.01 -0.04 1.99 2.00 2nrdA1 GLU 197 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 2nrdA1 GLU 197 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 2nrdA1 THR 198 H -0.02 0.02 0.09 -0.55 8.28 7.82 2nrdA1 THR 198 HA -0.26 0.34 0.79 -0.75 4.39 4.50 2nrdA1 THR 198 HB -0.05 0.05 0.15 -0.04 4.32 4.43 2nrdA1 THR 198 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 2nrdA1 PRO 199 HA -0.07 0.15 0.52 -0.51 4.44 4.53 2nrdA1 PRO 199 HB2 0.03 -0.02 0.07 -0.04 2.28 2.31 2nrdA1 PRO 199 HB3 -0.10 0.14 0.05 -0.04 2.02 2.07 2nrdA1 PRO 199 HG2 -0.04 0.04 0.05 -0.04 2.03 2.04 2nrdA1 PRO 199 HG3 -0.04 0.12 -0.00 -0.04 2.03 2.07 2nrdA1 PRO 199 HD2 -0.06 0.08 0.21 -0.04 3.68 3.86 2nrdA1 PRO 199 HD3 -0.16 0.23 0.16 -0.04 3.65 3.84 2nrdA1 GLY 200 H 0.05 0.18 -0.08 -0.55 8.43 8.03 2nrdA1 GLY 200 HA2 0.15 0.09 0.33 -0.51 4.01 4.07 2nrdA1 GLY 200 HA3 0.05 0.10 0.27 -0.51 4.01 3.92 2nrdA1 GLU 201 H -0.02 0.08 -0.41 -0.55 8.60 7.71 2nrdA1 GLU 201 HA -0.00 0.08 0.39 -0.75 4.29 4.01 2nrdA1 GLU 201 HB2 0.04 -0.06 0.11 -0.04 2.09 2.14 2nrdA1 GLU 201 HB3 0.09 0.08 0.07 -0.04 1.99 2.18 2nrdA1 GLU 201 HG2 0.23 0.06 0.04 -0.04 2.34 2.63 2nrdA1 GLU 201 HG3 0.09 0.03 0.09 -0.04 2.34 2.51 2nrdA1 ALA 202 H -0.14 0.36 -0.38 -0.55 8.40 7.69 2nrdA1 ALA 202 HA -1.32 0.07 0.52 -0.75 4.34 2.85 2nrdA1 ALA 202 HB3 -0.26 0.05 0.08 -0.04 1.41 1.25 2nrdA1 TYR 203 H -0.11 0.29 -0.18 -0.55 8.29 7.74 2nrdA1 TYR 203 HA -1.08 0.03 0.30 -0.75 4.56 3.06 2nrdA1 TYR 203 HB2 -0.71 0.01 0.13 -0.04 3.06 2.45 2nrdA1 TYR 203 HB3 -0.38 0.05 0.14 -0.04 2.98 2.75 2nrdA1 TYR 203 HD2 -1.53 -0.00 -0.02 -0.04 7.15 5.55 2nrdA1 TYR 203 HE2 -0.29 -0.01 -0.02 -0.04 6.85 6.49 2nrdA1 GLU 204 H -0.23 0.21 -0.07 -0.55 8.60 7.96 2nrdA1 GLU 204 HA -0.55 0.05 0.46 -0.75 4.29 3.51 2nrdA1 GLU 204 HB2 -0.13 0.02 0.08 -0.04 2.09 2.02 2nrdA1 GLU 204 HB3 -0.15 0.02 0.05 -0.04 1.99 1.87 2nrdA1 GLU 204 HG2 -0.06 0.01 0.09 -0.04 2.34 2.34 2nrdA1 GLU 204 HG3 -0.05 0.03 0.04 -0.04 2.34 2.32 2nrdA1 ASP 205 H -0.21 0.20 -0.14 -0.55 8.40 7.71 2nrdA1 ASP 205 HA -0.08 0.03 0.47 -0.75 4.63 4.30 2nrdA1 ASP 205 HB2 -0.06 0.13 0.12 -0.04 2.71 2.86 2nrdA1 ASP 205 HB3 0.08 -0.02 0.01 -0.04 2.70 2.73 2nrdA1 ALA 206 H -0.29 0.55 -0.12 -0.55 8.40 7.99 2nrdA1 ALA 206 HA 0.00 0.08 0.45 -0.75 4.34 4.12 2nrdA1 ALA 206 HB3 -0.18 0.03 0.05 -0.04 1.41 1.26 2nrdA1 VAL 207 H -0.48 0.48 -0.15 -0.55 8.24 7.55 2nrdA1 VAL 207 HA -0.19 -0.00 0.35 -0.75 4.13 3.52 2nrdA1 VAL 207 HB -0.39 0.14 0.16 -0.04 2.12 1.99 2nrdA1 VAL 207 HG13 -0.16 -0.02 -0.04 -0.04 0.97 0.71 2nrdA1 VAL 207 HG23 -0.72 0.05 0.05 -0.04 0.95 0.29 2nrdA1 LYS 208 H -0.15 0.32 -0.17 -0.55 8.42 7.86 2nrdA1 LYS 208 HA -0.07 0.01 0.41 -0.75 4.32 3.93 2nrdA1 LYS 208 HB2 -0.07 -0.03 0.11 -0.04 1.87 1.84 2nrdA1 LYS 208 HB3 -0.05 0.11 0.15 -0.04 1.79 1.96 2nrdA1 LYS 208 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.25 2nrdA1 LYS 208 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 2nrdA1 LYS 208 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2nrdA1 LYS 208 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2nrdA1 LYS 208 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2nrdA1 LYS 208 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2nrdA1 ALA 209 H -0.02 0.50 -0.16 -0.55 8.40 8.16 2nrdA1 ALA 209 HA 0.07 0.01 0.43 -0.75 4.34 4.10 2nrdA1 ALA 209 HB3 0.13 0.01 -0.01 -0.04 1.41 1.49 2nrdA1 MET 210 H -0.06 0.59 -0.10 -0.55 8.47 8.36 2nrdA1 MET 210 HA -0.51 0.01 0.33 -0.75 4.52 3.60 2nrdA1 MET 210 HB2 -0.14 0.10 0.09 -0.04 2.15 2.16 2nrdA1 MET 210 HB3 -0.27 -0.07 -0.06 -0.04 2.03 1.59 2nrdA1 MET 210 HG2 -0.38 -0.04 -0.04 -0.04 2.63 2.13 2nrdA1 MET 210 HG3 -0.04 0.24 0.01 -0.04 2.56 2.72 2nrdA1 MET 210 HE3 0.02 -0.01 -0.26 -0.04 2.10 1.81 2nrdA1 ARG 211 H -0.07 0.43 -0.23 -0.55 8.46 8.03 2nrdA1 ARG 211 HA -0.06 0.01 0.39 -0.75 4.34 3.93 2nrdA1 ARG 211 HB2 -0.04 0.13 0.09 -0.04 1.90 2.04 2nrdA1 ARG 211 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 2nrdA1 ARG 211 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.53 2nrdA1 ARG 211 HG3 -0.07 0.39 0.14 -0.04 1.67 2.08 2nrdA1 ARG 211 HD2 -0.07 -0.06 -0.06 -0.04 3.22 2.99 2nrdA1 ARG 211 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2nrdA1 THR 212 H 0.01 0.38 -0.51 -0.55 8.28 7.61 2nrdA1 THR 212 HA 0.02 0.02 0.41 -0.75 4.39 4.10 2nrdA1 THR 212 HB 0.06 -0.07 0.09 -0.04 4.32 4.36 2nrdA1 THR 212 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 2nrdA1 LEU 213 H 0.02 0.48 -0.36 -0.55 8.37 7.96 2nrdA1 LEU 213 HA 0.07 0.05 0.24 -0.75 4.35 3.96 2nrdA1 LEU 213 HB2 0.04 0.20 -0.36 -0.04 1.64 1.47 2nrdA1 LEU 213 HB3 0.06 -0.08 0.19 -0.04 1.64 1.77 2nrdA1 LEU 213 HG 0.03 -0.07 0.03 -0.04 1.64 1.58 2nrdA1 LEU 213 HD13 -0.02 0.05 -0.04 -0.04 0.93 0.88 2nrdA1 LEU 213 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2nrdA1 THR 214 H 0.21 0.12 -0.48 -0.55 8.28 7.58 2nrdA1 THR 214 HA 0.10 0.17 0.89 -0.75 4.39 4.80 2nrdA1 THR 214 HB 0.09 -0.04 0.03 -0.04 4.32 4.35 2nrdA1 THR 214 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 2nrdA1 PRO 215 HA -0.84 0.08 0.46 -0.51 4.44 3.63 2nrdA1 PRO 215 HB2 -0.19 -0.04 -0.14 -0.04 2.28 1.87 2nrdA1 PRO 215 HB3 -0.48 0.05 0.10 -0.04 2.02 1.66 2nrdA1 PRO 215 HG2 -0.11 -0.02 -0.00 -0.04 2.03 1.85 2nrdA1 PRO 215 HG3 -0.26 0.02 -0.06 -0.04 2.03 1.69 2nrdA1 PRO 215 HD2 -0.03 0.04 0.14 -0.04 3.68 3.79 2nrdA1 PRO 215 HD3 0.08 0.29 0.08 -0.04 3.65 4.06 2nrdA1 THR 216 H -0.09 0.42 0.47 -0.55 8.28 8.53 2nrdA1 THR 216 HA 0.00 0.17 0.77 -0.75 4.39 4.57 2nrdA1 THR 216 HB 0.10 -0.00 0.07 -0.04 4.32 4.45 2nrdA1 THR 216 HG23 0.22 0.08 0.02 -0.04 1.22 1.51 2nrdA1 HIS 217 H 0.05 0.34 0.22 -0.55 8.41 8.47 2nrdA1 HIS 217 HA -0.05 0.30 0.77 -0.75 4.63 4.89 2nrdA1 HIS 217 HB2 0.15 -0.12 -0.03 -0.04 3.26 3.23 2nrdA1 HIS 217 HB3 0.03 0.08 -0.03 -0.04 3.20 3.24 2nrdA1 HIS 217 HD2 -0.06 0.04 -0.04 -0.04 6.97 6.86 2nrdA1 HIS 217 HE1 -1.12 -0.02 -0.09 -0.04 7.75 6.47 2nrdA1 ILE 218 H -0.03 0.60 0.02 -0.55 8.25 8.29 2nrdA1 ILE 218 HA -0.13 0.28 0.91 -0.75 4.18 4.48 2nrdA1 ILE 218 HB -0.14 -0.02 0.05 -0.04 1.89 1.73 2nrdA1 ILE 218 HG12 -0.12 0.01 -0.03 -0.04 1.49 1.30 2nrdA1 ILE 218 HG13 -0.11 -0.04 -0.47 -0.04 1.21 0.55 2nrdA1 ILE 218 HG23 -0.12 -0.02 -0.22 -0.04 0.93 0.53 2nrdA1 ILE 218 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.69 2nrdA1 VAL 219 H -0.15 0.58 0.18 -0.55 8.24 8.30 2nrdA1 VAL 219 HA -0.24 0.29 0.78 -0.75 4.13 4.21 2nrdA1 VAL 219 HB -0.02 0.13 -0.27 -0.04 2.12 1.92 2nrdA1 VAL 219 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 2nrdA1 VAL 219 HG23 0.05 0.01 -0.33 -0.04 0.95 0.64 2nrdA1 PHE 220 H -0.09 0.30 0.17 -0.55 8.34 8.16 2nrdA1 PHE 220 HA -0.15 0.24 0.89 -0.75 4.62 4.84 2nrdA1 PHE 220 HB2 -0.09 0.01 0.11 -0.04 3.15 3.14 2nrdA1 PHE 220 HB3 -0.12 0.03 -0.01 -0.04 3.06 2.92 2nrdA1 PHE 220 HD2 -0.06 0.07 -0.26 -0.04 7.28 6.98 2nrdA1 PHE 220 HE2 0.01 0.08 -0.24 -0.04 7.38 7.19 2nrdA1 PHE 220 HZ -0.05 -0.08 -0.33 -0.04 7.32 6.81 2nrdA1 ASN 221 HD21 -0.06 0.26 -0.08 -0.04 7.03 7.11 2nrdA1 ASN 221 HD22 -0.08 -0.04 0.08 -0.04 7.74 7.66 2nrdA1 ASN 221 H -0.06 0.48 0.26 -0.55 8.53 8.67 2nrdA1 ASN 221 HA -0.09 0.17 0.55 -0.75 4.76 4.64 2nrdA1 ASN 221 HB2 -0.08 -0.16 -0.30 -0.04 2.88 2.30 2nrdA1 ASN 221 HB3 -0.06 0.03 0.14 -0.04 2.79 2.87 2nrdA1 GLY 222 H -0.01 -0.01 -0.34 -0.55 8.43 7.52 2nrdA1 GLY 222 HA2 0.11 -0.09 0.22 -0.51 4.01 3.74 2nrdA1 GLY 222 HA3 0.04 0.12 0.26 -0.51 4.01 3.92 2nrdA1 ALA 223 H 0.01 0.42 -0.28 -0.55 8.40 8.00 2nrdA1 ALA 223 HA 0.02 0.08 0.59 -0.75 4.34 4.28 2nrdA1 ALA 223 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 2nrdA1 VAL 224 H -0.00 0.64 0.31 -0.55 8.24 8.64 2nrdA1 VAL 224 HA -0.05 0.09 0.68 -0.75 4.13 4.10 2nrdA1 VAL 224 HB 0.01 -0.12 0.29 -0.04 2.12 2.26 2nrdA1 VAL 224 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.92 2nrdA1 VAL 224 HG23 0.05 0.05 0.16 -0.04 0.95 1.17 2nrdA1 GLY 225 H -0.07 0.23 0.35 -0.55 8.43 8.39 2nrdA1 GLY 225 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.77 2nrdA1 GLY 225 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 2nrdA1 ALA 226 H -0.03 0.52 -0.18 -0.55 8.40 8.16 2nrdA1 ALA 226 HA -0.07 0.04 0.36 -0.75 4.34 3.92 2nrdA1 ALA 226 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 2nrdA1 LEU 227 H -0.01 0.06 -0.19 -0.55 8.37 7.68 2nrdA1 LEU 227 HA -0.01 0.43 0.86 -0.75 4.35 4.88 2nrdA1 LEU 227 HB2 0.02 -0.11 0.20 -0.04 1.64 1.71 2nrdA1 LEU 227 HB3 -0.12 -0.00 0.25 -0.04 1.64 1.73 2nrdA1 LEU 227 HG -0.03 -0.01 -0.18 -0.04 1.64 1.38 2nrdA1 LEU 227 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.69 2nrdA1 LEU 227 HD23 -0.15 0.08 -0.04 -0.04 0.89 0.73 2nrdA1 THR 228 H 0.04 0.50 -0.39 -0.55 8.28 7.88 2nrdA1 THR 228 HA -0.03 0.16 0.86 -0.75 4.39 4.62 2nrdA1 THR 228 HB -0.07 -0.12 0.10 -0.04 4.32 4.19 2nrdA1 THR 228 HG23 -0.35 -0.02 -0.21 -0.04 1.22 0.60 2nrdA1 GLY 229 H 0.18 0.11 0.09 -0.55 8.43 8.27 2nrdA1 GLY 229 HA2 0.07 0.04 0.36 -0.51 4.01 3.97 2nrdA1 GLY 229 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 2nrdA1 ASP 230 H -0.06 0.15 0.23 -0.55 8.40 8.17 2nrdA1 ASP 230 HA -0.10 0.07 0.29 -0.75 4.63 4.13 2nrdA1 ASP 230 HB2 -0.23 -0.00 0.17 -0.04 2.71 2.60 2nrdA1 ASP 230 HB3 -0.32 0.05 0.14 -0.04 2.70 2.52 2nrdA1 HIS 231 H -0.03 0.52 -0.62 -0.55 8.41 7.73 2nrdA1 HIS 231 HA 0.02 0.21 0.94 -0.75 4.63 5.04 2nrdA1 HIS 231 HB2 -0.02 0.05 0.09 -0.04 3.26 3.35 2nrdA1 HIS 231 HB3 -0.02 0.02 0.27 -0.04 3.20 3.42 2nrdA1 HIS 231 HD2 0.01 0.02 0.04 -0.04 6.97 6.99 2nrdA1 HIS 231 HE1 0.04 -0.05 -0.01 -0.04 7.75 7.69 2nrdA1 ALA 232 H 0.01 0.25 -0.45 -0.55 8.40 7.67 2nrdA1 ALA 232 HA -0.05 0.18 0.31 -0.75 4.34 4.03 2nrdA1 ALA 232 HB3 0.07 -0.06 -0.16 -0.04 1.41 1.22 2nrdA1 LEU 233 H -0.41 0.53 0.40 -0.55 8.37 8.34 2nrdA1 LEU 233 HA -0.58 0.09 0.62 -0.75 4.35 3.73 2nrdA1 LEU 233 HB2 -1.92 -0.08 0.08 -0.04 1.64 -0.31 2nrdA1 LEU 233 HB3 -1.73 -0.02 0.06 -0.04 1.64 -0.09 2nrdA1 LEU 233 HG -0.68 0.08 0.16 -0.04 1.64 1.16 2nrdA1 LEU 233 HD13 -0.99 -0.03 -0.07 -0.04 0.93 -0.20 2nrdA1 LEU 233 HD23 -0.91 0.03 0.01 -0.04 0.89 -0.02 2nrdA1 THR 234 H -0.05 0.17 0.17 -0.55 8.28 8.02 2nrdA1 THR 234 HA 0.01 0.28 1.12 -0.75 4.39 5.05 2nrdA1 THR 234 HB 0.06 -0.01 0.08 -0.04 4.32 4.40 2nrdA1 THR 234 HG23 0.02 0.05 -0.17 -0.04 1.22 1.08 2nrdA1 ALA 235 H -0.01 0.51 0.33 -0.55 8.40 8.69 2nrdA1 ALA 235 HA 0.07 0.09 0.45 -0.75 4.34 4.19 2nrdA1 ALA 235 HB3 -0.17 0.03 -0.10 -0.04 1.41 1.13 2nrdA1 ALA 236 H 0.01 0.22 0.18 -0.55 8.40 8.26 2nrdA1 ALA 236 HA -0.01 0.10 0.93 -0.75 4.34 4.61 2nrdA1 ALA 236 HB3 0.03 0.02 0.00 -0.04 1.41 1.41 2nrdA1 VAL 237 H 0.04 0.68 0.24 -0.55 8.24 8.64 2nrdA1 VAL 237 HA 0.10 -0.01 0.24 -0.75 4.13 3.71 2nrdA1 VAL 237 HB 0.05 -0.11 0.15 -0.04 2.12 2.17 2nrdA1 VAL 237 HG13 0.03 0.01 -0.18 -0.04 0.97 0.78 2nrdA1 VAL 237 HG23 0.09 0.07 -0.44 -0.04 0.95 0.63 2nrdA1 GLY 238 H 0.05 0.67 0.29 -0.55 8.43 8.89 2nrdA1 GLY 238 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 2nrdA1 GLY 238 HA3 0.02 0.13 0.67 -0.51 4.01 4.32 2nrdA1 GLU 239 H 0.07 0.49 -0.10 -0.55 8.60 8.52 2nrdA1 GLU 239 HA 0.03 0.12 0.77 -0.75 4.29 4.45 2nrdA1 GLU 239 HB2 0.10 0.04 0.19 -0.04 2.09 2.37 2nrdA1 GLU 239 HB3 0.07 0.00 -0.05 -0.04 1.99 1.98 2nrdA1 GLU 239 HG2 0.04 0.04 -0.00 -0.04 2.34 2.37 2nrdA1 GLU 239 HG3 0.04 0.04 -0.07 -0.04 2.34 2.31 2nrdA1 ARG 240 H 0.00 0.16 0.26 -0.55 8.46 8.33 2nrdA1 ARG 240 HA -0.22 0.22 0.82 -0.75 4.34 4.42 2nrdA1 ARG 240 HB2 -0.02 -0.08 0.34 -0.04 1.90 2.10 2nrdA1 ARG 240 HB3 -0.54 0.01 0.00 -0.04 1.80 1.23 2nrdA1 ARG 240 HG2 0.28 0.00 0.00 -0.04 1.67 1.91 2nrdA1 ARG 240 HG3 0.03 -0.01 -0.09 -0.04 1.67 1.56 2nrdA1 ARG 240 HD2 0.05 0.10 0.08 -0.04 3.22 3.41 2nrdA1 ARG 240 HD3 0.05 -0.13 0.18 -0.04 3.22 3.28 2nrdA1 VAL 241 H -0.28 0.72 0.41 -0.55 8.24 8.53 2nrdA1 VAL 241 HA -0.04 0.24 1.08 -0.75 4.13 4.67 2nrdA1 VAL 241 HB 0.11 -0.01 0.07 -0.04 2.12 2.25 2nrdA1 VAL 241 HG13 0.34 0.00 -0.27 -0.04 0.97 0.99 2nrdA1 VAL 241 HG23 0.29 0.01 -0.22 -0.04 0.95 0.98 2nrdA1 LEU 242 H -0.14 0.64 0.38 -0.55 8.37 8.71 2nrdA1 LEU 242 HA -0.01 0.23 1.00 -0.75 4.35 4.82 2nrdA1 LEU 242 HB2 -0.26 -0.05 0.01 -0.04 1.64 1.30 2nrdA1 LEU 242 HB3 -0.63 0.01 0.19 -0.04 1.64 1.17 2nrdA1 LEU 242 HG -0.06 0.02 -0.28 -0.04 1.64 1.28 2nrdA1 LEU 242 HD13 0.21 0.01 -0.23 -0.04 0.93 0.89 2nrdA1 LEU 242 HD23 -0.35 -0.01 -0.11 -0.04 0.89 0.38 2nrdA1 VAL 243 H 0.11 0.76 0.28 -0.55 8.24 8.84 2nrdA1 VAL 243 HA 0.12 0.25 1.11 -0.75 4.13 4.85 2nrdA1 VAL 243 HB 0.19 -0.07 0.10 -0.04 2.12 2.29 2nrdA1 VAL 243 HG13 -0.08 0.00 -0.21 -0.04 0.97 0.63 2nrdA1 VAL 243 HG23 0.17 0.01 -0.22 -0.04 0.95 0.86 2nrdA1 VAL 244 H 0.12 0.63 0.29 -0.55 8.24 8.73 2nrdA1 VAL 244 HA 0.18 0.21 0.94 -0.75 4.13 4.71 2nrdA1 VAL 244 HB 0.14 0.00 0.12 -0.04 2.12 2.34 2nrdA1 VAL 244 HG13 0.05 0.00 -0.20 -0.04 0.97 0.79 2nrdA1 VAL 244 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 2nrdA1 HIS 245 H 0.29 0.67 0.31 -0.55 8.41 9.13 2nrdA1 HIS 245 HA 0.09 0.39 0.98 -0.75 4.63 5.34 2nrdA1 HIS 245 HB2 0.25 -0.03 -0.25 -0.04 3.26 3.19 2nrdA1 HIS 245 HB3 0.24 -0.05 0.02 -0.04 3.20 3.36 2nrdA1 HIS 245 HD2 0.05 0.06 -0.38 -0.04 6.97 6.65 2nrdA1 HIS 245 HE1 -0.24 -0.04 -0.22 -0.04 7.75 7.20 2nrdA1 SER 246 H 0.05 0.44 0.35 -0.55 8.46 8.75 2nrdA1 SER 246 HA 0.18 0.30 1.13 -0.75 4.49 5.34 2nrdA1 SER 246 HB2 0.07 0.02 -0.05 -0.04 3.95 3.96 2nrdA1 SER 246 HB3 0.16 -0.03 -0.18 -0.04 3.93 3.84 2nrdA1 GLN 247 H 0.10 0.67 0.15 -0.55 8.47 8.84 2nrdA1 GLN 247 HA 0.04 0.21 0.66 -0.75 4.36 4.52 2nrdA1 GLN 247 HB2 0.13 -0.03 -0.13 -0.04 2.15 2.08 2nrdA1 GLN 247 HB3 0.06 0.09 0.14 -0.04 2.02 2.28 2nrdA1 GLN 247 HG2 0.10 0.04 0.06 -0.04 2.40 2.56 2nrdA1 GLN 247 HG3 0.07 0.05 -0.14 -0.04 2.39 2.33 2nrdA1 GLN 247 HE21 -0.01 -0.10 -0.03 -0.04 6.97 6.78 2nrdA1 GLN 247 HE22 0.01 0.03 -0.20 -0.04 7.69 7.49 2nrdA1 ALA 248 H -0.01 0.28 0.10 -0.55 8.40 8.23 2nrdA1 ALA 248 HA 0.01 0.08 0.57 -0.75 4.34 4.25 2nrdA1 ALA 248 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 2nrdA1 ASN 249 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 2nrdA1 ASN 249 HD22 0.15 -0.00 -0.14 -0.04 7.74 7.70 2nrdA1 ASN 249 H 0.01 -0.02 -0.14 -0.55 8.53 7.83 2nrdA1 ASN 249 HA 0.00 0.28 0.93 -0.75 4.76 5.22 2nrdA1 ASN 249 HB2 -0.01 -0.00 -0.23 -0.04 2.88 2.59 2nrdA1 ASN 249 HB3 0.04 0.00 -0.01 -0.04 2.79 2.78 2nrdA1 ARG 250 H 0.03 0.07 0.07 -0.55 8.46 8.08 2nrdA1 ARG 250 HA 0.04 0.17 0.96 -0.75 4.34 4.76 2nrdA1 ARG 250 HB2 0.07 0.00 -0.33 -0.04 1.90 1.60 2nrdA1 ARG 250 HB3 0.03 0.00 -0.02 -0.04 1.80 1.77 2nrdA1 ARG 250 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 2nrdA1 ARG 250 HG3 0.05 0.00 0.08 -0.04 1.67 1.76 2nrdA1 ARG 250 HD2 0.10 0.00 -0.04 -0.04 3.22 3.24 2nrdA1 ARG 250 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2nrdA1 ASP 251 H 0.03 0.12 0.18 -0.55 8.40 8.19 2nrdA1 ASP 251 HA 0.03 0.22 0.57 -0.75 4.63 4.70 2nrdA1 ASP 251 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2nrdA1 ASP 251 HB3 0.01 0.07 0.02 -0.04 2.70 2.77 2nrdA1 THR 252 H -0.00 0.64 0.35 -0.55 8.28 8.72 2nrdA1 THR 252 HA -0.03 0.07 0.55 -0.75 4.39 4.23 2nrdA1 THR 252 HB 0.05 0.11 -0.14 -0.04 4.32 4.29 2nrdA1 THR 252 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 2nrdA1 ARG 253 H -0.12 0.06 0.02 -0.55 8.46 7.86 2nrdA1 ARG 253 HA -0.23 0.49 0.92 -0.75 4.34 4.76 2nrdA1 ARG 253 HB2 -0.14 0.04 -0.01 -0.04 1.90 1.75 2nrdA1 ARG 253 HB3 -0.08 0.04 -0.14 -0.04 1.80 1.58 2nrdA1 ARG 253 HG2 -0.08 -0.10 0.01 -0.04 1.67 1.47 2nrdA1 ARG 253 HG3 -0.05 -0.13 0.01 -0.04 1.67 1.47 2nrdA1 ARG 253 HD2 -0.02 -0.05 -0.30 -0.04 3.22 2.81 2nrdA1 ARG 253 HD3 -0.03 0.07 -0.17 -0.04 3.22 3.04 2nrdA1 PRO 254 HA -0.51 0.28 0.54 -0.51 4.44 4.24 2nrdA1 PRO 254 HB2 -1.19 -0.02 -0.11 -0.04 2.28 0.92 2nrdA1 PRO 254 HB3 -0.53 0.04 -0.06 -0.04 2.02 1.43 2nrdA1 PRO 254 HG2 -0.46 0.06 -0.10 -0.04 2.03 1.49 2nrdA1 PRO 254 HG3 -0.98 0.01 -0.09 -0.04 2.03 0.93 2nrdA1 PRO 254 HD2 -0.89 0.20 0.10 -0.04 3.68 3.04 2nrdA1 PRO 254 HD3 -0.38 0.06 -0.20 -0.04 3.65 3.09 2nrdA1 HIS 255 H -0.51 0.44 0.28 -0.55 8.41 8.08 2nrdA1 HIS 255 HA -0.48 0.18 0.63 -0.75 4.63 4.21 2nrdA1 HIS 255 HB2 -0.19 0.05 -0.14 -0.04 3.26 2.94 2nrdA1 HIS 255 HB3 -0.04 -0.06 -0.05 -0.04 3.20 2.99 2nrdA1 HIS 255 HD2 0.09 -0.10 -0.33 -0.04 6.97 6.59 2nrdA1 HIS 255 HE1 -0.06 -0.04 0.00 -0.04 7.75 7.61 2nrdA1 LEU 256 H -0.48 0.31 -0.04 -0.55 8.37 7.61 2nrdA1 LEU 256 HA 0.13 0.17 0.88 -0.75 4.35 4.78 2nrdA1 LEU 256 HB2 0.13 -0.01 -0.13 -0.04 1.64 1.58 2nrdA1 LEU 256 HB3 -0.22 -0.01 -0.08 -0.04 1.64 1.29 2nrdA1 LEU 256 HG -0.02 -0.02 -0.34 -0.04 1.64 1.23 2nrdA1 LEU 256 HD13 0.08 0.03 -0.22 -0.04 0.93 0.77 2nrdA1 LEU 256 HD23 -0.56 -0.00 -0.14 -0.04 0.89 0.15 2nrdA1 ILE 257 H 0.17 0.75 0.23 -0.55 8.25 8.85 2nrdA1 ILE 257 HA 0.20 0.02 0.54 -0.75 4.18 4.19 2nrdA1 ILE 257 HB 0.20 -0.19 0.28 -0.04 1.89 2.14 2nrdA1 ILE 257 HG12 0.41 -0.02 -0.04 -0.04 1.49 1.80 2nrdA1 ILE 257 HG13 0.29 0.16 0.02 -0.04 1.21 1.64 2nrdA1 ILE 257 HG23 0.15 0.01 -0.06 -0.04 0.93 0.98 2nrdA1 ILE 257 HD13 0.23 -0.02 -0.03 -0.04 0.88 1.01 2nrdA1 GLY 258 H 0.05 0.20 0.26 -0.55 8.43 8.39 2nrdA1 GLY 258 HA2 0.03 -0.01 0.34 -0.51 4.01 3.87 2nrdA1 GLY 258 HA3 -0.05 0.17 0.73 -0.51 4.01 4.34 2nrdA1 GLY 259 H -0.09 0.47 -0.15 -0.55 8.43 8.10 2nrdA1 GLY 259 HA2 -0.02 0.14 0.78 -0.51 4.01 4.40 2nrdA1 GLY 259 HA3 -0.34 -0.04 0.20 -0.51 4.01 3.33 2nrdA1 HIS 260 H -1.24 0.17 0.16 -0.55 8.41 6.96 2nrdA1 HIS 260 HA -0.13 0.26 0.66 -0.75 4.63 4.67 2nrdA1 HIS 260 HB2 -0.08 -0.13 -0.14 -0.04 3.26 2.88 2nrdA1 HIS 260 HB3 -0.06 0.09 -0.14 -0.04 3.20 3.05 2nrdA1 HIS 260 HD2 0.02 0.07 -0.10 -0.04 6.97 6.91 2nrdA1 HIS 260 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.61 2nrdA1 GLY 261 H 0.11 0.70 -0.02 -0.55 8.43 8.68 2nrdA1 GLY 261 HA2 -0.11 0.17 0.77 -0.51 4.01 4.33 2nrdA1 GLY 261 HA3 -0.44 -0.01 0.20 -0.51 4.01 3.24 2nrdA1 ASP 262 H 0.14 0.27 0.07 -0.55 8.40 8.33 2nrdA1 ASP 262 HA -0.17 -0.05 0.50 -0.75 4.63 4.16 2nrdA1 ASP 262 HB2 0.12 0.12 0.09 -0.04 2.71 3.00 2nrdA1 ASP 262 HB3 -0.38 -0.01 0.00 -0.04 2.70 2.27 2nrdA1 TYR 263 H 0.03 0.43 0.03 -0.55 8.29 8.23 2nrdA1 TYR 263 HA -0.34 0.30 0.75 -0.75 4.56 4.52 2nrdA1 TYR 263 HB2 -0.19 -0.08 0.07 -0.04 3.06 2.82 2nrdA1 TYR 263 HB3 -0.68 0.05 -0.04 -0.04 2.98 2.27 2nrdA1 TYR 263 HD2 -0.20 0.00 -0.08 -0.04 7.15 6.83 2nrdA1 TYR 263 HE2 -0.12 -0.04 -0.05 -0.04 6.85 6.60 2nrdA1 VAL 264 H -0.44 0.64 0.24 -0.55 8.24 8.13 2nrdA1 VAL 264 HA -0.26 0.26 1.15 -0.75 4.13 4.53 2nrdA1 VAL 264 HB -0.44 -0.01 0.05 -0.04 2.12 1.69 2nrdA1 VAL 264 HG13 -0.93 -0.03 -0.25 -0.04 0.97 -0.28 2nrdA1 VAL 264 HG23 -0.90 0.02 -0.28 -0.04 0.95 -0.25 2nrdA1 TRP 265 H 0.31 0.83 0.22 -0.55 7.97 8.77 2nrdA1 TRP 265 HA -0.02 0.18 0.83 -0.75 4.62 4.87 2nrdA1 TRP 265 HB2 0.09 0.00 0.23 -0.04 3.23 3.50 2nrdA1 TRP 265 HB3 -0.02 -0.12 0.05 -0.04 3.23 3.09 2nrdA1 TRP 265 HD1 0.06 0.07 -0.20 -0.04 7.22 7.11 2nrdA1 TRP 265 HE1 0.11 0.44 -0.03 -0.04 10.20 10.67 2nrdA1 TRP 265 HE3 0.11 0.12 -0.13 -0.04 7.59 7.66 2nrdA1 TRP 265 HZ2 -0.10 0.29 0.07 -0.04 7.44 7.65 2nrdA1 TRP 265 HZ3 0.03 -0.04 -0.20 -0.04 7.13 6.87 2nrdA1 TRP 265 HH2 -0.27 -0.02 -0.12 -0.04 7.19 6.73 2nrdA1 ALA 266 H 0.01 0.24 -0.09 -0.55 8.40 8.01 2nrdA1 ALA 266 HA 0.15 0.06 0.38 -0.75 4.34 4.18 2nrdA1 ALA 266 HB3 0.14 0.07 0.04 -0.04 1.41 1.62 2nrdA1 THR 267 H 0.09 0.05 -0.12 -0.55 8.28 7.75 2nrdA1 THR 267 HA 0.05 0.27 0.87 -0.75 4.39 4.83 2nrdA1 THR 267 HB 0.01 0.05 0.20 -0.04 4.32 4.54 2nrdA1 THR 267 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 2nrdA1 GLY 268 H 0.10 0.15 -0.60 -0.55 8.43 7.54 2nrdA1 GLY 268 HA2 -0.06 -0.05 0.34 -0.51 4.01 3.73 2nrdA1 GLY 268 HA3 -0.19 0.30 0.36 -0.51 4.01 3.97 2nrdA1 LYS 269 H -0.06 0.06 -0.18 -0.55 8.42 7.68 2nrdA1 LYS 269 HA -0.52 0.20 1.05 -0.75 4.32 4.30 2nrdA1 LYS 269 HB2 -0.04 -0.08 0.15 -0.04 1.87 1.86 2nrdA1 LYS 269 HB3 -0.10 0.02 0.09 -0.04 1.79 1.76 2nrdA1 LYS 269 HG2 -0.17 0.22 -0.02 -0.04 1.46 1.45 2nrdA1 LYS 269 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.29 2nrdA1 LYS 269 HD2 -0.31 -0.02 -0.06 -0.04 1.69 1.26 2nrdA1 LYS 269 HD3 -0.64 0.05 -0.10 -0.04 1.68 0.95 2nrdA1 LYS 269 HE2 -0.21 -0.07 0.01 -0.04 2.99 2.68 2nrdA1 LYS 269 HE3 -1.21 -0.06 -0.09 -0.04 2.99 1.59 2nrdA1 PHE 270 H -0.66 0.26 0.04 -0.55 8.34 7.43 2nrdA1 PHE 270 HA -0.40 0.13 0.27 -0.75 4.62 3.86 2nrdA1 PHE 270 HB2 -0.20 0.01 -0.05 -0.04 3.15 2.87 2nrdA1 PHE 270 HB3 -0.30 0.03 0.09 -0.04 3.06 2.83 2nrdA1 PHE 270 HD2 -1.15 0.07 -0.09 -0.04 7.28 6.07 2nrdA1 PHE 270 HE2 -0.60 -0.02 -0.18 -0.04 7.38 6.54 2nrdA1 PHE 270 HZ -0.31 -0.02 -0.14 -0.04 7.32 6.82 2nrdA1 ARG 271 H 0.05 0.11 -0.30 -0.55 8.46 7.77 2nrdA1 ARG 271 HA 0.11 0.12 0.60 -0.75 4.34 4.41 2nrdA1 ARG 271 HB2 0.06 0.00 0.06 -0.04 1.90 1.98 2nrdA1 ARG 271 HB3 0.06 0.00 0.09 -0.04 1.80 1.91 2nrdA1 ARG 271 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 2nrdA1 ARG 271 HG3 0.07 0.00 0.00 -0.04 1.67 1.69 2nrdA1 ARG 271 HD2 0.04 0.00 0.04 -0.04 3.22 3.27 2nrdA1 ARG 271 HD3 0.05 0.00 0.05 -0.04 3.22 3.28 2nrdA1 ASN 272 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 2nrdA1 ASN 272 HD22 0.09 0.17 0.10 -0.04 7.74 8.06 2nrdA1 ASN 272 H 0.20 0.32 -0.24 -0.55 8.53 8.27 2nrdA1 ASN 272 HA 0.11 0.12 0.74 -0.75 4.76 4.97 2nrdA1 ASN 272 HB2 0.24 0.04 0.08 -0.04 2.88 3.21 2nrdA1 ASN 272 HB3 0.11 0.03 0.07 -0.04 2.79 2.96 2nrdA1 PRO 273 HA 0.11 0.16 0.49 -0.51 4.44 4.70 2nrdA1 PRO 273 HB2 -0.03 0.03 0.07 -0.04 2.28 2.30 2nrdA1 PRO 273 HB3 0.02 0.05 0.13 -0.04 2.02 2.19 2nrdA1 PRO 273 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2nrdA1 PRO 273 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2nrdA1 PRO 273 HD2 0.06 0.01 0.24 -0.04 3.68 3.94 2nrdA1 PRO 273 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 2nrdA1 PRO 274 HA -0.77 0.13 0.64 -0.51 4.44 3.94 2nrdA1 PRO 274 HB2 -0.77 -0.04 -0.01 -0.04 2.28 1.42 2nrdA1 PRO 274 HB3 -2.70 -0.01 -0.16 -0.04 2.02 -0.88 2nrdA1 PRO 274 HG2 -0.38 -0.12 0.06 -0.04 2.03 1.54 2nrdA1 PRO 274 HG3 -1.07 0.13 0.03 -0.04 2.03 1.08 2nrdA1 PRO 274 HD2 -0.13 -0.08 0.04 -0.04 3.68 3.47 2nrdA1 PRO 274 HD3 0.07 0.33 0.12 -0.04 3.65 4.13 2nrdA1 ASP 275 H -0.37 0.56 0.40 -0.55 8.40 8.44 2nrdA1 ASP 275 HA -0.15 0.11 0.81 -0.75 4.63 4.65 2nrdA1 ASP 275 HB2 -0.18 0.01 0.26 -0.04 2.71 2.76 2nrdA1 ASP 275 HB3 -0.13 0.03 0.03 -0.04 2.70 2.59 2nrdA1 LEU 276 H -0.13 0.12 0.17 -0.55 8.37 7.99 2nrdA1 LEU 276 HA -0.28 0.38 0.94 -0.75 4.35 4.64 2nrdA1 LEU 276 HB2 -0.12 -0.04 0.16 -0.04 1.64 1.60 2nrdA1 LEU 276 HB3 -0.18 0.01 0.14 -0.04 1.64 1.57 2nrdA1 LEU 276 HG -0.12 0.03 -0.11 -0.04 1.64 1.40 2nrdA1 LEU 276 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 2nrdA1 LEU 276 HD23 -0.38 0.08 0.15 -0.04 0.89 0.70 2nrdA1 ASP 277 H -0.24 0.37 0.28 -0.55 8.40 8.26 2nrdA1 ASP 277 HA -0.11 0.00 0.24 -0.75 4.63 4.01 2nrdA1 ASP 277 HB2 -0.09 0.07 -0.23 -0.04 2.71 2.43 2nrdA1 ASP 277 HB3 -0.13 -0.00 0.11 -0.04 2.70 2.64 2nrdA1 GLN 278 H -0.08 0.25 -0.27 -0.55 8.47 7.82 2nrdA1 GLN 278 HA 0.09 0.04 0.32 -0.75 4.36 4.05 2nrdA1 GLN 278 HB2 0.01 -0.06 -0.09 -0.04 2.15 1.97 2nrdA1 GLN 278 HB3 0.37 0.05 -0.17 -0.04 2.02 2.23 2nrdA1 GLN 278 HG2 -0.12 0.07 -0.32 -0.04 2.40 1.98 2nrdA1 GLN 278 HG3 -0.12 -0.08 -0.11 -0.04 2.39 2.03 2nrdA1 GLN 278 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.87 2nrdA1 GLN 278 HE22 -0.04 0.54 -0.08 -0.04 7.69 8.07 2nrdA1 GLU 279 H 0.17 0.09 0.22 -0.55 8.60 8.54 2nrdA1 GLU 279 HA 0.19 0.18 0.85 -0.75 4.29 4.76 2nrdA1 GLU 279 HB2 0.17 0.00 0.12 -0.04 2.09 2.34 2nrdA1 GLU 279 HB3 0.16 0.05 0.15 -0.04 1.99 2.30 2nrdA1 GLU 279 HG2 0.08 -0.04 0.20 -0.04 2.34 2.54 2nrdA1 GLU 279 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2nrdA1 THR 280 H 0.18 0.14 0.20 -0.55 8.28 8.25 2nrdA1 THR 280 HA -0.19 0.37 0.77 -0.75 4.39 4.58 2nrdA1 THR 280 HB -0.06 -0.08 -0.03 -0.04 4.32 4.12 2nrdA1 THR 280 HG23 -0.18 0.05 -0.18 -0.04 1.22 0.87 2nrdA1 TRP 281 H -0.60 0.49 0.12 -0.55 7.97 7.43 2nrdA1 TRP 281 HA -0.00 0.12 0.73 -0.75 4.62 4.72 2nrdA1 TRP 281 HB2 0.01 0.00 -0.00 -0.04 3.23 3.20 2nrdA1 TRP 281 HB3 0.00 0.02 -0.11 -0.04 3.23 3.10 2nrdA1 TRP 281 HD1 0.01 0.06 -0.28 -0.04 7.22 6.98 2nrdA1 TRP 281 HE1 0.05 0.02 -0.21 -0.04 10.20 10.02 2nrdA1 TRP 281 HE3 0.00 -0.10 -0.61 -0.04 7.59 6.85 2nrdA1 TRP 281 HZ2 0.17 0.01 -0.22 -0.04 7.44 7.36 2nrdA1 TRP 281 HZ3 -0.06 0.09 -0.40 -0.04 7.13 6.72 2nrdA1 TRP 281 HH2 0.01 0.00 -0.31 -0.04 7.19 6.86 2nrdA1 LEU 282 H 0.17 0.13 0.11 -0.55 8.37 8.24 2nrdA1 LEU 282 HA -0.01 0.26 0.99 -0.75 4.35 4.83 2nrdA1 LEU 282 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 2nrdA1 LEU 282 HB3 0.06 -0.03 0.11 -0.04 1.64 1.75 2nrdA1 LEU 282 HG 0.02 -0.03 -0.07 -0.04 1.64 1.53 2nrdA1 LEU 282 HD13 0.03 0.01 -0.39 -0.04 0.93 0.55 2nrdA1 LEU 282 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.79 2nrdA1 ILE 283 H 0.00 0.60 0.23 -0.55 8.25 8.53 2nrdA1 ILE 283 HA 0.11 0.26 0.72 -0.75 4.18 4.52 2nrdA1 ILE 283 HB -0.00 -0.11 0.05 -0.04 1.89 1.78 2nrdA1 ILE 283 HG12 0.23 0.29 -0.04 -0.04 1.49 1.92 2nrdA1 ILE 283 HG13 0.24 -0.12 -0.31 -0.04 1.21 0.99 2nrdA1 ILE 283 HG23 0.10 0.03 -0.26 -0.04 0.93 0.76 2nrdA1 ILE 283 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 2nrdA1 PRO 284 HA 0.04 -0.07 0.46 -0.51 4.44 4.36 2nrdA1 PRO 284 HB2 0.05 0.12 -0.11 -0.04 2.28 2.29 2nrdA1 PRO 284 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2nrdA1 PRO 284 HG2 0.05 0.04 0.00 -0.04 2.03 2.07 2nrdA1 PRO 284 HG3 0.05 -0.01 -0.05 -0.04 2.03 1.98 2nrdA1 PRO 284 HD2 0.06 0.12 0.09 -0.04 3.68 3.91 2nrdA1 PRO 284 HD3 0.07 0.29 0.11 -0.04 3.65 4.08 2nrdA1 GLY 285 H 0.04 -0.03 -0.07 -0.55 8.43 7.82 2nrdA1 GLY 285 HA2 0.05 0.18 0.10 -0.51 4.01 3.83 2nrdA1 GLY 285 HA3 0.04 -0.03 -0.27 -0.51 4.01 3.24 2nrdA1 GLY 286 H 0.06 0.42 0.16 -0.55 8.43 8.52 2nrdA1 GLY 286 HA2 0.13 -0.01 0.30 -0.51 4.01 3.93 2nrdA1 GLY 286 HA3 0.14 0.07 0.60 -0.51 4.01 4.31 2nrdA1 THR 287 H 0.09 0.40 0.14 -0.55 8.28 8.35 2nrdA1 THR 287 HA 0.13 0.10 0.89 -0.75 4.39 4.75 2nrdA1 THR 287 HB 0.07 -0.00 -0.14 -0.04 4.32 4.21 2nrdA1 THR 287 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 2nrdA1 ALA 288 H 0.01 0.34 0.12 -0.55 8.40 8.32 2nrdA1 ALA 288 HA 0.10 0.21 0.94 -0.75 4.34 4.84 2nrdA1 ALA 288 HB3 0.00 0.00 -0.30 -0.04 1.41 1.07 2nrdA1 GLY 289 H 0.17 0.61 0.34 -0.55 8.43 9.00 2nrdA1 GLY 289 HA2 0.07 0.09 0.73 -0.51 4.01 4.39 2nrdA1 GLY 289 HA3 0.18 0.11 0.37 -0.51 4.01 4.15 2nrdA1 ALA 290 H 0.23 0.44 0.26 -0.55 8.40 8.78 2nrdA1 ALA 290 HA 0.23 0.33 0.95 -0.75 4.34 5.10 2nrdA1 ALA 290 HB3 0.25 -0.01 -0.09 -0.04 1.41 1.52 2nrdA1 ALA 291 H 0.21 0.59 0.28 -0.55 8.40 8.94 2nrdA1 ALA 291 HA -0.03 0.22 1.05 -0.75 4.34 4.84 2nrdA1 ALA 291 HB3 -0.20 -0.01 -0.04 -0.04 1.41 1.12 2nrdA1 PHE 292 H 0.23 0.75 0.35 -0.55 8.34 9.12 2nrdA1 PHE 292 HA 0.13 0.34 0.97 -0.75 4.62 5.30 2nrdA1 PHE 292 HB2 0.30 -0.00 -0.07 -0.04 3.15 3.33 2nrdA1 PHE 292 HB3 0.28 -0.05 0.12 -0.04 3.06 3.36 2nrdA1 PHE 292 HD2 0.22 -0.05 -0.31 -0.04 7.28 7.10 2nrdA1 PHE 292 HE2 0.15 -0.03 -0.40 -0.04 7.38 7.06 2nrdA1 PHE 292 HZ 0.07 0.16 -0.20 -0.04 7.32 7.30 2nrdA1 TYR 293 H -0.20 0.61 0.34 -0.55 8.29 8.48 2nrdA1 TYR 293 HA 0.00 -0.00 0.69 -0.75 4.56 4.50 2nrdA1 TYR 293 HB2 -0.14 0.07 -0.08 -0.04 3.06 2.87 2nrdA1 TYR 293 HB3 -0.38 0.01 -0.02 -0.04 2.98 2.55 2nrdA1 TYR 293 HD2 -0.75 -0.10 -0.07 -0.04 7.15 6.18 2nrdA1 TYR 293 HE2 -0.38 -0.01 -0.04 -0.04 6.85 6.38 2nrdA1 THR 294 H -0.71 0.18 0.11 -0.55 8.28 7.32 2nrdA1 THR 294 HA -0.31 0.31 0.98 -0.75 4.39 4.62 2nrdA1 THR 294 HB -0.22 -0.04 0.09 -0.04 4.32 4.11 2nrdA1 THR 294 HG23 -0.08 0.04 -0.23 -0.04 1.22 0.91 2nrdA1 PHE 295 H -0.11 0.46 0.17 -0.55 8.34 8.31 2nrdA1 PHE 295 HA -0.33 0.05 0.59 -0.75 4.62 4.19 2nrdA1 PHE 295 HB2 -0.10 0.09 0.12 -0.04 3.15 3.21 2nrdA1 PHE 295 HB3 -0.07 0.05 -0.12 -0.04 3.06 2.88 2nrdA1 PHE 295 HD2 -0.24 0.08 -0.04 -0.04 7.28 7.03 2nrdA1 PHE 295 HE2 -0.81 0.02 -0.18 -0.04 7.38 6.36 2nrdA1 PHE 295 HZ -1.28 -0.00 -0.20 -0.04 7.32 5.80 2nrdA1 ARG 296 H 0.09 0.11 0.22 -0.55 8.46 8.33 2nrdA1 ARG 296 HA -0.01 0.16 0.93 -0.75 4.34 4.66 2nrdA1 ARG 296 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 2nrdA1 ARG 296 HB3 -0.05 -0.02 0.08 -0.04 1.80 1.77 2nrdA1 ARG 296 HG2 -0.06 -0.02 -0.00 -0.04 1.67 1.55 2nrdA1 ARG 296 HG3 -0.12 0.06 -0.45 -0.04 1.67 1.12 2nrdA1 ARG 296 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.15 2nrdA1 ARG 296 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.07 2nrdA1 GLN 297 H 0.25 0.09 0.13 -0.55 8.47 8.39 2nrdA1 GLN 297 HA -0.06 0.19 0.79 -0.75 4.36 4.52 2nrdA1 GLN 297 HB2 0.19 -0.00 0.03 -0.04 2.15 2.32 2nrdA1 GLN 297 HB3 -0.12 0.13 0.06 -0.04 2.02 2.04 2nrdA1 GLN 297 HG2 -0.19 -0.06 -0.41 -0.04 2.40 1.70 2nrdA1 GLN 297 HG3 -0.24 0.04 -0.05 -0.04 2.39 2.11 2nrdA1 GLN 297 HE21 -1.48 0.21 0.14 -0.04 6.97 5.79 2nrdA1 GLN 297 HE22 -0.61 -0.01 -0.03 -0.04 7.69 7.00 2nrdA1 PRO 298 HA 0.21 0.10 0.35 -0.51 4.44 4.59 2nrdA1 PRO 298 HB2 0.17 0.05 -0.05 -0.04 2.28 2.41 2nrdA1 PRO 298 HB3 0.15 -0.09 -0.47 -0.04 2.02 1.57 2nrdA1 PRO 298 HG2 0.45 -0.00 -0.15 -0.04 2.03 2.29 2nrdA1 PRO 298 HG3 0.28 0.04 -0.42 -0.04 2.03 1.89 2nrdA1 PRO 298 HD2 0.21 -0.01 0.12 -0.04 3.68 3.96 2nrdA1 PRO 298 HD3 0.12 0.31 -0.27 -0.04 3.65 3.77 2nrdA1 GLY 299 H 0.17 0.64 0.27 -0.55 8.43 8.96 2nrdA1 GLY 299 HA2 0.10 -0.02 0.32 -0.51 4.01 3.89 2nrdA1 GLY 299 HA3 0.12 0.23 0.90 -0.51 4.01 4.76 2nrdA1 VAL 300 H 0.01 0.11 0.18 -0.55 8.24 7.99 2nrdA1 VAL 300 HA 0.15 0.31 1.04 -0.75 4.13 4.87 2nrdA1 VAL 300 HB -0.06 -0.05 0.14 -0.04 2.12 2.11 2nrdA1 VAL 300 HG13 -0.24 0.00 -0.10 -0.04 0.97 0.59 2nrdA1 VAL 300 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 2nrdA1 TYR 301 H 0.37 0.70 0.41 -0.55 8.29 9.22 2nrdA1 TYR 301 HA 0.14 0.25 0.84 -0.75 4.56 5.04 2nrdA1 TYR 301 HB2 0.26 -0.09 0.01 -0.04 3.06 3.20 2nrdA1 TYR 301 HB3 0.19 0.02 -0.12 -0.04 2.98 3.02 2nrdA1 TYR 301 HD2 0.12 0.04 -0.42 -0.04 7.15 6.85 2nrdA1 TYR 301 HE2 0.17 0.08 -0.45 -0.04 6.85 6.62 2nrdA1 ALA 302 H 0.26 0.23 0.19 -0.55 8.40 8.53 2nrdA1 ALA 302 HA 0.47 0.30 1.05 -0.75 4.34 5.41 2nrdA1 ALA 302 HB3 0.29 -0.01 0.08 -0.04 1.41 1.73 2nrdA1 TYR 303 H 0.44 0.63 0.18 -0.55 8.29 8.99 2nrdA1 TYR 303 HA 0.18 0.18 0.89 -0.75 4.56 5.06 2nrdA1 TYR 303 HB2 0.43 -0.01 -0.13 -0.04 3.06 3.31 2nrdA1 TYR 303 HB3 0.24 -0.04 0.00 -0.04 2.98 3.14 2nrdA1 TYR 303 HD2 0.02 -0.03 -0.19 -0.04 7.15 6.91 2nrdA1 TYR 303 HE2 0.00 -0.01 -0.22 -0.04 6.85 6.58 2nrdA1 VAL 304 H -0.18 0.68 0.28 -0.55 8.24 8.48 2nrdA1 VAL 304 HA 0.04 0.25 1.00 -0.75 4.13 4.66 2nrdA1 VAL 304 HB -0.29 0.12 0.03 -0.04 2.12 1.94 2nrdA1 VAL 304 HG13 -0.13 -0.03 -0.28 -0.04 0.97 0.48 2nrdA1 VAL 304 HG23 -0.05 -0.02 -0.29 -0.04 0.95 0.55 2nrdA1 ASN 305 HD21 -0.04 0.08 0.00 -0.04 7.03 7.03 2nrdA1 ASN 305 HD22 -0.04 0.07 -0.05 -0.04 7.74 7.68 2nrdA1 ASN 305 H -0.15 0.50 0.19 -0.55 8.53 8.52 2nrdA1 ASN 305 HA -0.11 0.02 0.38 -0.75 4.76 4.30 2nrdA1 ASN 305 HB2 0.04 0.05 0.01 -0.04 2.88 2.94 2nrdA1 ASN 305 HB3 -0.16 0.08 0.13 -0.04 2.79 2.80 2nrdA1 HIS 306 H -0.07 0.81 0.11 -0.55 8.41 8.71 2nrdA1 HIS 306 HA -0.12 0.18 0.63 -0.75 4.63 4.57 2nrdA1 HIS 306 HB2 -0.18 0.14 -0.03 -0.04 3.26 3.15 2nrdA1 HIS 306 HB3 -0.15 -0.02 0.04 -0.04 3.20 3.02 2nrdA1 HIS 306 HD2 -0.64 0.03 -0.11 -0.04 6.97 6.20 2nrdA1 HIS 306 HE1 -0.10 -0.02 0.01 -0.04 7.75 7.59 2nrdA1 ASN 307 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2nrdA1 ASN 307 HD22 -0.01 0.07 0.01 -0.04 7.74 7.76 2nrdA1 ASN 307 H -0.07 0.14 -0.56 -0.55 8.53 7.48 2nrdA1 ASN 307 HA 0.00 0.18 0.74 -0.75 4.76 4.93 2nrdA1 ASN 307 HB2 -0.03 0.09 0.06 -0.04 2.88 2.97 2nrdA1 ASN 307 HB3 -0.06 -0.04 0.16 -0.04 2.79 2.82 2nrdA1 LEU 308 H -0.05 0.30 -0.13 -0.55 8.37 7.94 2nrdA1 LEU 308 HA -0.12 0.13 0.33 -0.75 4.35 3.94 2nrdA1 LEU 308 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 2nrdA1 LEU 308 HB3 0.17 0.02 0.06 -0.04 1.64 1.85 2nrdA1 LEU 308 HG -0.29 0.07 -0.04 -0.04 1.64 1.34 2nrdA1 LEU 308 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.86 2nrdA1 LEU 308 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.54 2nrdA1 ILE 309 H -0.02 0.09 -0.36 -0.55 8.25 7.41 2nrdA1 ILE 309 HA 0.01 0.12 0.51 -0.75 4.18 4.07 2nrdA1 ILE 309 HB -0.02 -0.01 0.04 -0.04 1.89 1.85 2nrdA1 ILE 309 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.49 2nrdA1 ILE 309 HG13 -0.00 -0.10 -0.01 -0.04 1.21 1.06 2nrdA1 ILE 309 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 2nrdA1 ILE 309 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.85 2nrdA1 GLU 310 H -0.07 0.13 -0.11 -0.55 8.60 8.01 2nrdA1 GLU 310 HA -0.09 0.08 0.36 -0.75 4.29 3.88 2nrdA1 GLU 310 HB2 -0.10 0.11 0.14 -0.04 2.09 2.19 2nrdA1 GLU 310 HB3 -0.11 0.02 0.04 -0.04 1.99 1.90 2nrdA1 GLU 310 HG2 -0.06 0.08 -0.00 -0.04 2.34 2.31 2nrdA1 GLU 310 HG3 -0.05 -0.12 0.05 -0.04 2.34 2.17 2nrdA1 ALA 311 H -0.18 0.33 -0.24 -0.55 8.40 7.76 2nrdA1 ALA 311 HA -0.39 0.02 0.47 -0.75 4.34 3.69 2nrdA1 ALA 311 HB3 -0.55 0.07 0.09 -0.04 1.41 0.97 2nrdA1 PHE 312 H -0.10 0.63 0.02 -0.55 8.34 8.34 2nrdA1 PHE 312 HA -0.07 0.16 0.59 -0.75 4.62 4.55 2nrdA1 PHE 312 HB2 -0.06 0.09 0.11 -0.04 3.15 3.24 2nrdA1 PHE 312 HB3 -0.04 -0.02 0.06 -0.04 3.06 3.02 2nrdA1 PHE 312 HD2 -0.06 0.05 0.02 -0.04 7.28 7.24 2nrdA1 PHE 312 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.22 2nrdA1 PHE 312 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 2nrdA1 GLU 313 H -0.00 0.43 -0.01 -0.55 8.60 8.46 2nrdA1 GLU 313 HA 0.02 0.16 0.94 -0.75 4.29 4.65 2nrdA1 GLU 313 HB2 -0.02 0.14 0.19 -0.04 2.09 2.36 2nrdA1 GLU 313 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.98 2nrdA1 GLU 313 HG2 0.03 -0.07 0.01 -0.04 2.34 2.28 2nrdA1 GLU 313 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2nrdA1 LEU 314 H -0.08 0.28 0.02 -0.55 8.37 8.04 2nrdA1 LEU 314 HA -0.09 0.22 0.65 -0.75 4.35 4.37 2nrdA1 LEU 314 HB2 -0.10 -0.02 0.17 -0.04 1.64 1.65 2nrdA1 LEU 314 HB3 -0.10 -0.17 0.04 -0.04 1.64 1.37 2nrdA1 LEU 314 HG -0.10 0.18 -0.20 -0.04 1.64 1.47 2nrdA1 LEU 314 HD13 -0.06 0.00 -0.23 -0.04 0.93 0.61 2nrdA1 LEU 314 HD23 -0.07 -0.02 -0.16 -0.04 0.89 0.59 2nrdA1 GLY 315 H -0.15 0.20 -0.16 -0.55 8.43 7.78 2nrdA1 GLY 315 HA2 -0.13 -0.06 0.34 -0.51 4.01 3.65 2nrdA1 GLY 315 HA3 -0.10 0.11 0.93 -0.51 4.01 4.44 2nrdA1 ALA 316 H -0.31 0.40 0.25 -0.55 8.40 8.20 2nrdA1 ALA 316 HA -1.03 0.03 0.51 -0.75 4.34 3.09 2nrdA1 ALA 316 HB3 -0.42 -0.04 -0.06 -0.04 1.41 0.85 2nrdA1 ALA 317 H -0.52 0.54 0.16 -0.55 8.40 8.04 2nrdA1 ALA 317 HA -0.15 0.18 0.93 -0.75 4.34 4.56 2nrdA1 ALA 317 HB3 -0.34 -0.01 -0.13 -0.04 1.41 0.89 2nrdA1 GLY 318 H 0.23 0.64 0.39 -0.55 8.43 9.15 2nrdA1 GLY 318 HA2 -0.03 0.13 0.73 -0.51 4.01 4.33 2nrdA1 GLY 318 HA3 0.21 0.02 0.39 -0.51 4.01 4.12 2nrdA1 HIS 319 H 0.03 0.73 0.41 -0.55 8.41 9.03 2nrdA1 HIS 319 HA 0.21 0.25 1.28 -0.75 4.63 5.62 2nrdA1 HIS 319 HB2 0.05 -0.00 0.11 -0.04 3.26 3.38 2nrdA1 HIS 319 HB3 0.11 0.04 -0.06 -0.04 3.20 3.24 2nrdA1 HIS 319 HD2 0.06 -0.17 0.05 -0.04 6.97 6.86 2nrdA1 HIS 319 HE1 0.14 -0.02 -0.08 -0.04 7.75 7.75 2nrdA1 PHE 320 H 0.41 0.61 0.38 -0.55 8.34 9.18 2nrdA1 PHE 320 HA -0.02 0.35 0.77 -0.75 4.62 4.97 2nrdA1 PHE 320 HB2 0.19 -0.04 0.01 -0.04 3.15 3.27 2nrdA1 PHE 320 HB3 -0.05 0.00 -0.16 -0.04 3.06 2.81 2nrdA1 PHE 320 HD2 -0.04 -0.02 -0.34 -0.04 7.28 6.84 2nrdA1 PHE 320 HE2 -0.11 -0.00 -0.21 -0.04 7.38 7.02 2nrdA1 PHE 320 HZ -0.02 -0.00 -0.18 -0.04 7.32 7.07 2nrdA1 LYS 321 H 0.07 0.66 0.23 -0.55 8.42 8.84 2nrdA1 LYS 321 HA 0.13 0.15 0.82 -0.75 4.32 4.66 2nrdA1 LYS 321 HB2 0.04 0.05 0.13 -0.04 1.87 2.05 2nrdA1 LYS 321 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.74 2nrdA1 LYS 321 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 2nrdA1 LYS 321 HG3 0.07 -0.03 -0.25 -0.04 1.46 1.21 2nrdA1 LYS 321 HD2 0.03 0.07 -0.09 -0.04 1.69 1.67 2nrdA1 LYS 321 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.59 2nrdA1 LYS 321 HE2 0.05 -0.07 -0.04 -0.04 2.99 2.89 2nrdA1 LYS 321 HE3 0.10 -0.09 -0.06 -0.04 2.99 2.89 2nrdA1 VAL 322 H 0.13 0.69 0.20 -0.55 8.24 8.72 2nrdA1 VAL 322 HA -0.07 0.36 0.95 -0.75 4.13 4.62 2nrdA1 VAL 322 HB 0.12 0.02 0.03 -0.04 2.12 2.25 2nrdA1 VAL 322 HG13 -0.13 -0.01 -0.42 -0.04 0.97 0.36 2nrdA1 VAL 322 HG23 -0.74 -0.01 -0.32 -0.04 0.95 -0.16 2nrdA1 THR 323 H 0.00 0.47 0.43 -0.55 8.28 8.63 2nrdA1 THR 323 HA 0.06 0.17 0.94 -0.75 4.39 4.80 2nrdA1 THR 323 HB 0.04 -0.03 0.14 -0.04 4.32 4.42 2nrdA1 THR 323 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2nrdA1 GLY 324 H 0.07 0.21 0.20 -0.55 8.43 8.36 2nrdA1 GLY 324 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 2nrdA1 GLY 324 HA3 0.07 0.15 0.81 -0.51 4.01 4.53 2nrdA1 GLU 325 H 0.06 0.15 0.13 -0.55 8.60 8.40 2nrdA1 GLU 325 HA 0.12 0.10 0.73 -0.75 4.29 4.48 2nrdA1 GLU 325 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 2nrdA1 GLU 325 HB3 0.05 0.01 0.08 -0.04 1.99 2.09 2nrdA1 GLU 325 HG2 0.10 0.26 -0.04 -0.04 2.34 2.62 2nrdA1 GLU 325 HG3 0.09 -0.05 0.09 -0.04 2.34 2.44 2nrdA1 TRP 326 H 0.30 0.09 0.19 -0.55 7.97 8.00 2nrdA1 TRP 326 HA 0.05 0.11 0.58 -0.75 4.62 4.61 2nrdA1 TRP 326 HB2 0.03 0.04 0.12 -0.04 3.23 3.37 2nrdA1 TRP 326 HB3 0.02 -0.04 0.13 -0.04 3.23 3.29 2nrdA1 TRP 326 HD1 0.02 -0.11 -0.24 -0.04 7.22 6.85 2nrdA1 TRP 326 HE1 0.02 0.31 0.01 -0.04 10.20 10.50 2nrdA1 TRP 326 HE3 0.04 0.02 0.02 -0.04 7.59 7.63 2nrdA1 TRP 326 HZ2 0.02 -0.05 -0.19 -0.04 7.44 7.17 2nrdA1 TRP 326 HZ3 -0.00 0.14 0.01 -0.04 7.13 7.23 2nrdA1 TRP 326 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.10 2nrdA1 ASN 327 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.94 2nrdA1 ASN 327 HD22 -0.10 0.13 0.06 -0.04 7.74 7.79 2nrdA1 ASN 327 H -0.95 0.23 0.21 -0.55 8.53 7.48 2nrdA1 ASN 327 HA -0.12 0.13 0.93 -0.75 4.76 4.93 2nrdA1 ASN 327 HB2 -0.18 0.17 0.11 -0.04 2.88 2.94 2nrdA1 ASN 327 HB3 -0.36 0.02 0.27 -0.04 2.79 2.68 2nrdA1 ASP 328 H 0.03 0.21 0.10 -0.55 8.40 8.20 2nrdA1 ASP 328 HA 0.23 0.44 0.48 -0.75 4.63 5.02 2nrdA1 ASP 328 HB2 0.11 -0.03 0.07 -0.04 2.71 2.82 2nrdA1 ASP 328 HB3 0.13 0.02 -0.03 -0.04 2.70 2.78 2nrdA1 ASP 329 H -0.04 0.01 -0.24 -0.55 8.40 7.59 2nrdA1 ASP 329 HA 0.01 0.12 0.47 -0.75 4.63 4.48 2nrdA1 ASP 329 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 2nrdA1 ASP 329 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 2nrdA1 LEU 330 H -0.12 0.07 -0.22 -0.55 8.37 7.56 2nrdA1 LEU 330 HA -0.04 0.05 0.41 -0.75 4.35 4.02 2nrdA1 LEU 330 HB2 -0.22 0.01 0.16 -0.04 1.64 1.55 2nrdA1 LEU 330 HB3 -0.17 0.04 -0.04 -0.04 1.64 1.43 2nrdA1 LEU 330 HG -0.04 0.01 0.01 -0.04 1.64 1.58 2nrdA1 LEU 330 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 2nrdA1 LEU 330 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.74 2nrdA1 MET 331 H -0.08 0.32 -0.09 -0.55 8.47 8.08 2nrdA1 MET 331 HA 0.11 0.12 0.55 -0.75 4.52 4.54 2nrdA1 MET 331 HB2 0.09 0.10 -0.19 -0.04 2.15 2.11 2nrdA1 MET 331 HB3 0.20 -0.04 -0.06 -0.04 2.03 2.09 2nrdA1 MET 331 HG2 0.41 -0.05 -0.31 -0.04 2.63 2.64 2nrdA1 MET 331 HG3 0.18 0.00 0.04 -0.04 2.56 2.74 2nrdA1 MET 331 HE3 0.12 0.01 -0.01 -0.04 2.10 2.17 2nrdA1 THR 332 H 0.16 0.27 0.12 -0.55 8.28 8.29 2nrdA1 THR 332 HA 0.30 0.06 0.50 -0.75 4.39 4.50 2nrdA1 THR 332 HB 0.21 0.18 -0.14 -0.04 4.32 4.53 2nrdA1 THR 332 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.08 2nrdA1 SER 333 H 0.04 0.18 0.06 -0.55 8.46 8.19 2nrdA1 SER 333 HA 0.03 0.11 0.74 -0.75 4.49 4.62 2nrdA1 SER 333 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 2nrdA1 SER 333 HB3 -0.03 0.01 0.10 -0.04 3.93 3.96 2nrdA1 VAL 334 H 0.03 0.20 0.06 -0.55 8.24 7.98 2nrdA1 VAL 334 HA 0.03 0.10 0.49 -0.75 4.13 3.99 2nrdA1 VAL 334 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2nrdA1 VAL 334 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 2nrdA1 VAL 334 HG23 0.03 0.03 0.00 -0.04 0.95 0.98 2nrdA1 VAL 335 H 0.01 0.13 -0.06 -0.55 8.24 7.77 2nrdA1 VAL 335 HA 0.00 0.18 0.85 -0.75 4.13 4.41 2nrdA1 VAL 335 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 2nrdA1 VAL 335 HG13 -0.00 0.05 -0.14 -0.04 0.97 0.84 2nrdA1 VAL 335 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2nrdA1 LYS 336 H -0.01 0.14 -0.02 -0.55 8.42 7.97 2nrdA1 LYS 336 HA -0.02 0.05 0.39 -0.75 4.32 3.98 2nrdA1 LYS 336 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 2nrdA1 LYS 336 HB3 -0.03 0.06 0.04 -0.04 1.79 1.82 2nrdA1 LYS 336 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 2nrdA1 LYS 336 HG3 -0.03 0.00 0.01 -0.04 1.46 1.40 2nrdA1 LYS 336 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2nrdA1 LYS 336 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 2nrdA1 LYS 336 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 2nrdA1 LYS 336 HE3 -0.04 0.05 0.03 -0.04 2.99 2.98 2nrdA1 PRO 337 HA -0.01 0.02 0.43 -0.51 4.44 4.36 2nrdA1 PRO 337 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.32 2nrdA1 PRO 337 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 2nrdA1 PRO 337 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2nrdA1 PRO 337 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 2nrdA1 PRO 337 HD2 -0.03 0.07 0.18 -0.04 3.68 3.87 2nrdA1 PRO 337 HD3 -0.02 0.10 0.22 -0.04 3.65 3.91 2nrdA1 ALA 338 H -0.01 0.24 0.22 -0.55 8.40 8.31 2nrdA1 ALA 338 HA -0.01 0.05 0.56 -0.75 4.34 4.19 2nrdA1 ALA 338 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 2nrdA1 SER 339 H -0.01 0.11 0.12 -0.55 8.46 8.14 2nrdA1 SER 339 HA -0.01 0.00 0.44 -0.75 4.49 4.18 2nrdA1 SER 339 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2nrdA1 SER 339 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2nrdA1 MET 340 H -0.00 0.09 0.12 -0.55 8.47 8.13 2nrdA1 MET 340 HA -0.00 0.13 0.14 -0.75 4.52 4.03 2nrdA1 MET 340 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 2nrdA1 MET 340 HB3 -0.00 0.02 0.07 -0.04 2.03 2.08 2nrdA1 MET 340 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 2nrdA1 MET 340 HG3 -0.00 0.05 0.06 -0.04 2.56 2.63 2nrdA1 MET 340 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08