============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 4 1.000 -0.488 35.909 21.347 -99.200 -91.000 TYR 15 0.840 1.321 25.044 8.204 -99.200 -91.000 PHE 26 1.000 -7.988 19.209 -0.430 -99.200 -91.000 TYR 40 0.840 -9.583 31.513 6.483 -99.200 -91.000 PHE 48 1.000 3.613 30.400 18.582 -99.200 -91.000 TYR 49 0.840 7.895 31.975 11.041 -99.200 -91.000 TRP 50 1.040 7.137 24.283 15.738 -99.200 -91.000 TRP6 50 1.020 7.145 22.801 17.591 -99.200 -91.000 PHE 55 1.000 20.163 24.517 8.417 -99.200 -91.000 TYR 84 0.840 11.262 20.576 20.666 -99.200 -91.000 TYR 110 0.840 18.865 25.426 26.013 -99.200 -91.000 TYR 114 0.840 18.020 27.034 20.562 -99.200 -91.000 PHE 118 1.000 14.818 31.830 20.166 -99.200 -91.000 PHE 130 1.000 10.522 38.855 18.040 -99.200 -91.000 PHE 149 1.000 18.650 10.467 28.807 -99.200 -91.000 TYR 163 0.840 21.892 31.432 29.798 -99.200 -91.000 HIS 172 0.900 11.555 43.406 22.029 -99.200 -91.000 HIS 174 0.900 4.855 40.381 24.986 -99.200 -91.000 TYR 176 0.840 2.193 33.531 26.175 -99.200 -91.000 TRP 184 1.040 2.920 14.473 30.780 -99.200 -91.000 TRP6 184 1.020 4.398 14.583 28.944 -99.200 -91.000 TRP 187 1.040 -4.316 12.808 34.409 -99.200 -91.000 TRP6 187 1.020 -6.367 11.695 34.065 -99.200 -91.000 PHE 214 1.000 2.178 28.927 33.383 -99.200 -91.000 TYR 221 0.840 -3.112 14.903 17.375 -99.200 -91.000 TYR 224 0.840 -10.439 27.466 24.467 -99.200 -91.000 TYR 232 0.840 -9.231 10.196 25.402 -99.200 -91.000 TYR 244 0.840 -3.269 21.604 31.544 -99.200 -91.000 PHE 261 1.000 -2.469 27.507 30.739 -99.200 -91.000 TRP 277 1.040 -6.167 13.101 26.952 -99.200 -91.000 TRP6 277 1.020 -7.103 13.823 29.007 -99.200 -91.000 TRP 280 1.040 3.060 9.864 20.664 -99.200 -91.000 TRP6 280 1.020 4.652 10.181 18.952 -99.200 -91.000 PHE 288 1.000 -5.481 22.622 8.326 -99.200 -91.000 PHE 292 1.000 -4.460 35.633 17.060 -99.200 -91.000 TRP 306 1.040 -4.258 26.854 13.880 -99.200 -91.000 TRP6 306 1.020 -4.419 26.239 11.591 -99.200 -91.000 TRP 328 1.040 3.265 18.625 3.039 -99.200 -91.000 TRP6 328 1.020 2.541 20.244 4.597 -99.200 -91.000 PHE 329 1.000 0.798 11.374 6.599 -99.200 -91.000 TYR 332 0.840 -2.472 14.235 10.159 -99.200 -91.000 HIS 341 0.900 -13.619 26.576 14.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dysA1 GLY 3 HA2 0.02 -0.11 0.18 -0.51 4.01 3.59 1dysA1 GLY 3 HA3 0.01 0.01 0.09 -0.51 4.01 3.61 1dysA1 ASN 4 H 0.04 0.07 0.10 -0.55 8.53 8.18 1dysA1 ASN 4 HA 0.09 0.15 0.64 -0.75 4.76 4.89 1dysA1 ASN 4 HB2 0.10 0.07 0.13 -0.04 2.88 3.13 1dysA1 ASN 4 HB3 0.08 -0.03 0.22 -0.04 2.79 3.02 1dysA1 ASN 4 HD21 0.14 0.28 0.12 -0.04 7.03 7.54 1dysA1 ASN 4 HD22 0.09 -0.00 0.11 -0.04 7.74 7.90 1dysA1 PRO 5 HA -0.25 0.18 0.32 -0.51 4.44 4.18 1dysA1 PRO 5 HB2 -0.77 -0.01 -0.13 -0.04 2.28 1.33 1dysA1 PRO 5 HB3 -1.48 0.11 0.01 -0.04 2.02 0.62 1dysA1 PRO 5 HG2 0.02 -0.07 -0.04 -0.04 2.03 1.90 1dysA1 PRO 5 HG3 -0.25 0.06 0.03 -0.04 2.03 1.82 1dysA1 PRO 5 HD2 0.21 -0.03 0.19 -0.04 3.68 4.01 1dysA1 PRO 5 HD3 -0.01 0.44 0.30 -0.04 3.65 4.34 1dysA1 PHE 6 H 0.26 0.01 -0.45 -0.55 8.34 7.61 1dysA1 PHE 6 HA 0.02 0.18 0.54 -0.75 4.62 4.61 1dysA1 PHE 6 HB2 0.14 0.05 -0.15 -0.04 3.15 3.15 1dysA1 PHE 6 HB3 0.35 -0.02 -0.11 -0.04 3.06 3.24 1dysA1 PHE 6 HD2 -0.01 0.00 -0.18 -0.04 7.28 7.05 1dysA1 PHE 6 HE2 -0.10 -0.02 -0.19 -0.04 7.38 7.02 1dysA1 PHE 6 HZ 0.07 -0.06 -0.18 -0.04 7.32 7.10 1dysA1 SER 7 H 0.12 0.20 -0.29 -0.55 8.46 7.94 1dysA1 SER 7 HA 0.10 -0.09 0.48 -0.75 4.49 4.24 1dysA1 SER 7 HB2 0.06 0.06 0.18 -0.04 3.95 4.20 1dysA1 SER 7 HB3 0.03 0.07 0.06 -0.04 3.93 4.05 1dysA1 GLY 8 H 0.08 0.04 0.22 -0.55 8.43 8.23 1dysA1 GLY 8 HA2 0.05 -0.07 0.34 -0.51 4.01 3.82 1dysA1 GLY 8 HA3 0.03 0.04 0.39 -0.51 4.01 3.97 1dysA1 ARG 9 H 0.14 0.45 -0.37 -0.55 8.46 8.13 1dysA1 ARG 9 HA 0.01 0.30 0.89 -0.75 4.34 4.79 1dysA1 ARG 9 HB2 0.02 -0.04 -0.14 -0.04 1.90 1.70 1dysA1 ARG 9 HB3 -0.07 -0.08 -0.17 -0.04 1.80 1.43 1dysA1 ARG 9 HG2 -0.04 0.03 -0.22 -0.04 1.67 1.40 1dysA1 ARG 9 HG3 -0.02 0.07 -0.40 -0.04 1.67 1.29 1dysA1 ARG 9 HD2 -0.14 0.25 -0.04 -0.04 3.22 3.25 1dysA1 ARG 9 HD3 -0.13 0.03 -0.18 -0.04 3.22 2.90 1dysA1 THR 10 H -0.04 0.57 0.25 -0.55 8.28 8.51 1dysA1 THR 10 HA 0.08 0.14 0.91 -0.75 4.39 4.77 1dysA1 THR 10 HB -0.05 0.06 -0.08 -0.04 4.32 4.22 1dysA1 THR 10 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1dysA1 LEU 11 H -1.06 0.12 0.07 -0.55 8.37 6.95 1dysA1 LEU 11 HA -0.29 0.19 0.62 -0.75 4.35 4.12 1dysA1 LEU 11 HB2 -0.91 0.01 0.08 -0.04 1.64 0.77 1dysA1 LEU 11 HB3 -0.41 -0.07 0.14 -0.04 1.64 1.25 1dysA1 LEU 11 HG -0.08 0.11 -0.26 -0.04 1.64 1.37 1dysA1 LEU 11 HD13 -0.12 0.03 -0.04 -0.04 0.93 0.76 1dysA1 LEU 11 HD23 0.17 0.02 -0.12 -0.04 0.89 0.92 1dysA1 LEU 12 H -0.13 0.50 0.37 -0.55 8.37 8.56 1dysA1 LEU 12 HA -0.06 0.06 0.40 -0.75 4.35 3.99 1dysA1 LEU 12 HB2 -0.08 0.02 0.04 -0.04 1.64 1.58 1dysA1 LEU 12 HB3 0.01 -0.12 0.17 -0.04 1.64 1.66 1dysA1 LEU 12 HG 0.09 0.25 -0.09 -0.04 1.64 1.85 1dysA1 LEU 12 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.80 1dysA1 LEU 12 HD23 0.01 -0.05 -0.01 -0.04 0.89 0.80 1dysA1 VAL 13 H -0.02 0.14 0.12 -0.55 8.24 7.93 1dysA1 VAL 13 HA -0.00 0.06 0.51 -0.75 4.13 3.95 1dysA1 VAL 13 HB -0.01 -0.06 0.07 -0.04 2.12 2.09 1dysA1 VAL 13 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.67 1dysA1 VAL 13 HG23 -0.07 0.08 -0.26 -0.04 0.95 0.67 1dysA1 ASN 14 H 0.04 0.20 0.23 -0.55 8.53 8.45 1dysA1 ASN 14 HA -0.63 0.10 0.74 -0.75 4.76 4.22 1dysA1 ASN 14 HB2 -0.33 0.40 0.01 -0.04 2.88 2.91 1dysA1 ASN 14 HB3 0.08 -0.03 0.20 -0.04 2.79 3.00 1dysA1 ASN 14 HD21 -0.01 -0.15 0.12 -0.04 7.03 6.95 1dysA1 ASN 14 HD22 -0.06 0.57 -0.04 -0.04 7.74 8.16 1dysA1 SER 15 H 0.14 0.24 0.12 -0.55 8.46 8.42 1dysA1 SER 15 HA 0.03 0.16 0.36 -0.75 4.49 4.29 1dysA1 SER 15 HB2 0.06 0.01 0.03 -0.04 3.95 4.01 1dysA1 SER 15 HB3 0.08 0.12 0.07 -0.04 3.93 4.16 1dysA1 ASP 16 H 0.06 0.08 -0.11 -0.55 8.40 7.89 1dysA1 ASP 16 HA 0.05 0.12 0.48 -0.75 4.63 4.53 1dysA1 ASP 16 HB2 0.12 0.02 0.11 -0.04 2.71 2.92 1dysA1 ASP 16 HB3 0.10 -0.02 0.10 -0.04 2.70 2.84 1dysA1 TYR 17 H 0.15 0.08 -0.16 -0.55 8.29 7.81 1dysA1 TYR 17 HA 0.02 0.02 0.47 -0.75 4.56 4.32 1dysA1 TYR 17 HB2 0.10 -0.03 0.09 -0.04 3.06 3.18 1dysA1 TYR 17 HB3 0.05 0.14 0.11 -0.04 2.98 3.23 1dysA1 TYR 17 HD2 0.28 -0.02 -0.03 -0.04 7.15 7.34 1dysA1 TYR 17 HE2 0.58 0.13 -0.13 -0.04 6.85 7.39 1dysA1 SER 18 H 0.03 0.60 -0.08 -0.55 8.46 8.46 1dysA1 SER 18 HA -0.20 0.01 0.52 -0.75 4.49 4.07 1dysA1 SER 18 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.06 1dysA1 SER 18 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 1dysA1 SER 19 H -0.05 0.44 -0.30 -0.55 8.46 8.01 1dysA1 SER 19 HA -0.08 0.03 0.42 -0.75 4.49 4.11 1dysA1 SER 19 HB2 -0.05 0.10 0.22 -0.04 3.95 4.17 1dysA1 SER 19 HB3 -0.06 0.00 0.06 -0.04 3.93 3.88 1dysA1 LYS 20 H -0.22 0.49 -0.07 -0.55 8.42 8.07 1dysA1 LYS 20 HA -0.52 -0.01 0.40 -0.75 4.32 3.44 1dysA1 LYS 20 HB2 -0.73 0.13 0.16 -0.04 1.87 1.39 1dysA1 LYS 20 HB3 -1.84 -0.10 0.06 -0.04 1.79 -0.14 1dysA1 LYS 20 HG2 -0.26 -0.06 0.05 -0.04 1.46 1.14 1dysA1 LYS 20 HG3 -0.15 0.33 0.12 -0.04 1.46 1.72 1dysA1 LYS 20 HD2 0.08 0.00 -0.03 -0.04 1.69 1.71 1dysA1 LYS 20 HD3 0.04 -0.06 0.00 -0.04 1.68 1.62 1dysA1 LYS 20 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1dysA1 LYS 20 HE3 0.11 -0.06 -0.17 -0.04 2.99 2.83 1dysA1 LEU 21 H -0.34 0.58 -0.25 -0.55 8.37 7.81 1dysA1 LEU 21 HA 0.09 -0.06 0.38 -0.75 4.35 4.00 1dysA1 LEU 21 HB2 -0.14 0.24 0.09 -0.04 1.64 1.79 1dysA1 LEU 21 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 1dysA1 LEU 21 HG -0.15 0.03 0.00 -0.04 1.64 1.49 1dysA1 LEU 21 HD13 -0.43 0.01 -0.12 -0.04 0.93 0.34 1dysA1 LEU 21 HD23 0.55 -0.02 0.01 -0.04 0.89 1.39 1dysA1 ASP 22 H -0.14 0.49 -0.44 -0.55 8.40 7.77 1dysA1 ASP 22 HA 0.01 0.01 0.51 -0.75 4.63 4.40 1dysA1 ASP 22 HB2 -0.06 0.21 0.20 -0.04 2.71 3.01 1dysA1 ASP 22 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.62 1dysA1 GLN 23 H -0.12 0.46 -0.19 -0.55 8.47 8.08 1dysA1 GLN 23 HA 0.02 0.02 0.37 -0.75 4.36 4.01 1dysA1 GLN 23 HB2 -0.07 0.02 0.14 -0.04 2.15 2.20 1dysA1 GLN 23 HB3 0.02 0.12 0.15 -0.04 2.02 2.26 1dysA1 GLN 23 HG2 0.18 -0.04 -0.19 -0.04 2.40 2.31 1dysA1 GLN 23 HG3 0.07 -0.01 0.05 -0.04 2.39 2.47 1dysA1 GLN 23 HE21 0.19 0.00 0.01 -0.04 6.97 7.13 1dysA1 GLN 23 HE22 0.14 -0.00 -0.01 -0.04 7.69 7.77 1dysA1 THR 24 H 0.17 0.26 -0.26 -0.55 8.28 7.89 1dysA1 THR 24 HA 0.08 -0.02 0.38 -0.75 4.39 4.08 1dysA1 THR 24 HB 0.30 0.14 0.06 -0.04 4.32 4.78 1dysA1 THR 24 HG23 0.17 0.00 -0.16 -0.04 1.22 1.19 1dysA1 ARG 25 H 0.14 0.60 -0.00 -0.55 8.46 8.64 1dysA1 ARG 25 HA 0.27 -0.01 0.55 -0.75 4.34 4.40 1dysA1 ARG 25 HB2 0.11 0.07 0.12 -0.04 1.90 2.16 1dysA1 ARG 25 HB3 0.08 0.06 0.11 -0.04 1.80 2.01 1dysA1 ARG 25 HG2 0.11 -0.10 0.02 -0.04 1.67 1.66 1dysA1 ARG 25 HG3 0.13 0.16 0.18 -0.04 1.67 2.10 1dysA1 ARG 25 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.22 1dysA1 ARG 25 HD3 0.06 0.02 -0.04 -0.04 3.22 3.21 1dysA1 GLN 26 H 0.07 0.84 -0.06 -0.55 8.47 8.77 1dysA1 GLN 26 HA 0.06 -0.02 0.40 -0.75 4.36 4.05 1dysA1 GLN 26 HB2 0.04 0.13 0.16 -0.04 2.15 2.43 1dysA1 GLN 26 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.95 1dysA1 GLN 26 HG2 0.03 -0.05 0.02 -0.04 2.40 2.35 1dysA1 GLN 26 HG3 0.03 0.10 0.05 -0.04 2.39 2.53 1dysA1 GLN 26 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.82 1dysA1 GLN 26 HE22 0.00 0.00 -0.06 -0.04 7.69 7.59 1dysA1 ALA 27 H 0.02 0.56 -0.16 -0.55 8.40 8.27 1dysA1 ALA 27 HA -0.01 -0.00 0.37 -0.75 4.34 3.94 1dysA1 ALA 27 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1dysA1 PHE 28 H 0.01 0.57 -0.09 -0.55 8.34 8.28 1dysA1 PHE 28 HA 0.04 -0.01 0.37 -0.75 4.62 4.26 1dysA1 PHE 28 HB2 0.06 0.14 0.15 -0.04 3.15 3.46 1dysA1 PHE 28 HB3 0.04 0.08 0.04 -0.04 3.06 3.18 1dysA1 PHE 28 HD2 0.06 0.02 -0.08 -0.04 7.28 7.24 1dysA1 PHE 28 HE2 0.05 0.01 -0.04 -0.04 7.38 7.37 1dysA1 PHE 28 HZ 0.00 0.15 0.12 -0.04 7.32 7.56 1dysA1 LEU 29 H 0.17 0.58 -0.10 -0.55 8.37 8.48 1dysA1 LEU 29 HA 0.10 -0.05 0.19 -0.75 4.35 3.83 1dysA1 LEU 29 HB2 0.08 0.15 0.19 -0.04 1.64 2.02 1dysA1 LEU 29 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 1dysA1 LEU 29 HG 0.08 0.05 0.01 -0.04 1.64 1.74 1dysA1 LEU 29 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1dysA1 LEU 29 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1dysA1 SER 30 H 0.06 0.61 -0.22 -0.55 8.46 8.36 1dysA1 SER 30 HA 0.04 -0.01 0.34 -0.75 4.49 4.11 1dysA1 SER 30 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 1dysA1 SER 30 HB3 0.03 -0.08 0.13 -0.04 3.93 3.96 1dysA1 ARG 31 H 0.08 0.46 -0.48 -0.55 8.46 7.96 1dysA1 ARG 31 HA 0.04 0.15 0.89 -0.75 4.34 4.66 1dysA1 ARG 31 HB2 0.10 0.01 0.10 -0.04 1.90 2.07 1dysA1 ARG 31 HB3 0.06 -0.06 0.20 -0.04 1.80 1.95 1dysA1 ARG 31 HG2 0.03 0.04 -0.07 -0.04 1.67 1.62 1dysA1 ARG 31 HG3 0.03 0.18 -0.13 -0.04 1.67 1.71 1dysA1 ARG 31 HD2 0.03 -0.03 0.02 -0.04 3.22 3.19 1dysA1 ARG 31 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1dysA1 GLY 32 H 0.06 0.67 0.04 -0.55 8.43 8.66 1dysA1 GLY 32 HA2 0.04 0.04 0.35 -0.51 4.01 3.94 1dysA1 GLY 32 HA3 0.04 0.03 0.40 -0.51 4.01 3.97 1dysA1 ASP 33 H 0.10 0.43 -0.30 -0.55 8.40 8.08 1dysA1 ASP 33 HA 0.03 0.07 0.65 -0.75 4.63 4.62 1dysA1 ASP 33 HB2 0.11 0.13 0.02 -0.04 2.71 2.93 1dysA1 ASP 33 HB3 0.23 0.06 0.17 -0.04 2.70 3.12 1dysA1 GLN 34 H 0.01 0.40 0.22 -0.55 8.47 8.56 1dysA1 GLN 34 HA 0.03 0.10 0.35 -0.75 4.36 4.09 1dysA1 GLN 34 HB2 0.01 0.06 0.15 -0.04 2.15 2.32 1dysA1 GLN 34 HB3 0.01 0.02 -0.13 -0.04 2.02 1.88 1dysA1 GLN 34 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1dysA1 GLN 34 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 1dysA1 GLN 34 HE21 0.03 0.04 -0.02 -0.04 6.97 6.97 1dysA1 GLN 34 HE22 0.02 -0.01 0.09 -0.04 7.69 7.75 1dysA1 THR 35 H -0.03 0.12 -0.02 -0.55 8.28 7.80 1dysA1 THR 35 HA -0.04 0.12 0.45 -0.75 4.39 4.16 1dysA1 THR 35 HB -0.07 -0.04 0.09 -0.04 4.32 4.27 1dysA1 THR 35 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.05 1dysA1 ASN 36 H -0.22 0.10 -0.22 -0.55 8.53 7.65 1dysA1 ASN 36 HA -0.29 0.17 0.59 -0.75 4.76 4.48 1dysA1 ASN 36 HB2 -1.09 0.01 0.05 -0.04 2.88 1.80 1dysA1 ASN 36 HB3 -2.09 0.01 -0.01 -0.04 2.79 0.66 1dysA1 ASN 36 HD21 -0.14 0.08 0.01 -0.04 7.03 6.94 1dysA1 ASN 36 HD22 -0.25 -0.03 0.01 -0.04 7.74 7.42 1dysA1 ALA 37 H -0.08 0.34 -0.28 -0.55 8.40 7.83 1dysA1 ALA 37 HA 0.19 0.04 0.49 -0.75 4.34 4.30 1dysA1 ALA 37 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 1dysA1 ALA 38 H -0.01 0.51 -0.25 -0.55 8.40 8.10 1dysA1 ALA 38 HA 0.05 0.02 0.39 -0.75 4.34 4.04 1dysA1 ALA 38 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1dysA1 LYS 39 H -0.02 0.33 -0.26 -0.55 8.42 7.92 1dysA1 LYS 39 HA 0.05 -0.01 0.43 -0.75 4.32 4.04 1dysA1 LYS 39 HB2 -0.04 0.06 0.16 -0.04 1.87 2.00 1dysA1 LYS 39 HB3 0.09 0.02 -0.08 -0.04 1.79 1.78 1dysA1 LYS 39 HG2 -0.03 0.18 -0.32 -0.04 1.46 1.25 1dysA1 LYS 39 HG3 -0.04 -0.13 0.00 -0.04 1.46 1.25 1dysA1 LYS 39 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.49 1dysA1 LYS 39 HD3 -0.11 -0.15 -0.12 -0.04 1.68 1.26 1dysA1 LYS 39 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1dysA1 LYS 39 HE3 0.00 0.19 -0.02 -0.04 2.99 3.12 1dysA1 VAL 40 H 0.11 0.54 -0.18 -0.55 8.24 8.16 1dysA1 VAL 40 HA 0.23 0.03 0.50 -0.75 4.13 4.14 1dysA1 VAL 40 HB 0.20 0.12 0.16 -0.04 2.12 2.56 1dysA1 VAL 40 HG13 0.18 -0.03 -0.08 -0.04 0.97 1.00 1dysA1 VAL 40 HG23 0.42 0.05 -0.08 -0.04 0.95 1.29 1dysA1 LYS 41 H 0.10 0.54 -0.09 -0.55 8.42 8.42 1dysA1 LYS 41 HA 0.04 -0.02 0.39 -0.75 4.32 3.97 1dysA1 LYS 41 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 1dysA1 LYS 41 HB3 0.06 0.10 0.08 -0.04 1.79 1.99 1dysA1 LYS 41 HG2 0.02 0.02 -0.04 -0.04 1.46 1.41 1dysA1 LYS 41 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 1dysA1 LYS 41 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1dysA1 LYS 41 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1dysA1 LYS 41 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1dysA1 LYS 41 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1dysA1 TYR 42 H 0.17 0.42 -0.36 -0.55 8.29 7.98 1dysA1 TYR 42 HA -0.02 0.01 0.37 -0.75 4.56 4.17 1dysA1 TYR 42 HB2 0.00 0.11 0.16 -0.04 3.06 3.30 1dysA1 TYR 42 HB3 0.01 0.14 0.22 -0.04 2.98 3.31 1dysA1 TYR 42 HD2 -0.04 0.06 -0.13 -0.04 7.15 7.00 1dysA1 TYR 42 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 1dysA1 VAL 43 H 0.17 0.51 -0.06 -0.55 8.24 8.31 1dysA1 VAL 43 HA -0.07 -0.01 0.35 -0.75 4.13 3.65 1dysA1 VAL 43 HB 0.02 0.10 0.15 -0.04 2.12 2.34 1dysA1 VAL 43 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 1dysA1 VAL 43 HG23 -0.07 0.05 0.06 -0.04 0.95 0.94 1dysA1 GLN 44 H -0.00 0.55 -0.19 -0.55 8.47 8.28 1dysA1 GLN 44 HA -0.09 -0.05 0.41 -0.75 4.36 3.88 1dysA1 GLN 44 HB2 -0.02 0.09 0.13 -0.04 2.15 2.31 1dysA1 GLN 44 HB3 -0.04 -0.07 -0.03 -0.04 2.02 1.84 1dysA1 GLN 44 HG2 -0.07 -0.00 0.06 -0.04 2.40 2.35 1dysA1 GLN 44 HG3 -0.00 0.14 -0.06 -0.04 2.39 2.42 1dysA1 GLN 44 HE21 -0.01 -0.11 -0.04 -0.04 6.97 6.77 1dysA1 GLN 44 HE22 -0.05 0.43 0.01 -0.04 7.69 8.04 1dysA1 GLU 45 H -0.09 0.45 -0.19 -0.55 8.60 8.22 1dysA1 GLU 45 HA -0.07 0.12 0.86 -0.75 4.29 4.44 1dysA1 GLU 45 HB2 -0.12 0.07 0.02 -0.04 2.09 2.02 1dysA1 GLU 45 HB3 -0.08 -0.06 0.03 -0.04 1.99 1.84 1dysA1 GLU 45 HG2 -0.04 -0.06 -0.17 -0.04 2.34 2.03 1dysA1 GLU 45 HG3 -0.04 0.22 0.03 -0.04 2.34 2.52 1dysA1 LYS 46 H -0.25 0.60 0.10 -0.55 8.42 8.31 1dysA1 LYS 46 HA -0.19 0.22 1.08 -0.75 4.32 4.67 1dysA1 LYS 46 HB2 -0.91 0.11 0.06 -0.04 1.87 1.10 1dysA1 LYS 46 HB3 -0.46 -0.06 0.13 -0.04 1.79 1.36 1dysA1 LYS 46 HG2 -0.24 -0.02 -0.01 -0.04 1.46 1.15 1dysA1 LYS 46 HG3 -0.23 -0.01 -0.40 -0.04 1.46 0.78 1dysA1 LYS 46 HD2 -0.40 0.03 0.03 -0.04 1.69 1.32 1dysA1 LYS 46 HD3 -0.63 -0.00 0.01 -0.04 1.68 1.02 1dysA1 LYS 46 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1dysA1 LYS 46 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.80 1dysA1 VAL 47 H -0.21 0.38 -0.04 -0.55 8.24 7.82 1dysA1 VAL 47 HA -0.29 0.15 1.07 -0.75 4.13 4.31 1dysA1 VAL 47 HB -0.39 0.12 0.24 -0.04 2.12 2.05 1dysA1 VAL 47 HG13 -1.61 -0.02 -0.06 -0.04 0.97 -0.76 1dysA1 VAL 47 HG23 -0.24 0.00 -0.16 -0.04 0.95 0.51 1dysA1 GLY 48 H -0.16 0.09 0.08 -0.55 8.43 7.89 1dysA1 GLY 48 HA2 -0.04 0.03 0.18 -0.51 4.01 3.66 1dysA1 GLY 48 HA3 -0.09 0.07 -0.08 -0.51 4.01 3.40 1dysA1 THR 49 H 0.08 0.38 0.26 -0.55 8.28 8.45 1dysA1 THR 49 HA 0.36 0.21 0.74 -0.75 4.39 4.95 1dysA1 THR 49 HB 0.25 -0.14 0.09 -0.04 4.32 4.48 1dysA1 THR 49 HG23 0.18 0.01 -0.17 -0.04 1.22 1.19 1dysA1 PHE 50 H 0.63 0.36 0.28 -0.55 8.34 9.05 1dysA1 PHE 50 HA 0.18 0.17 0.71 -0.75 4.62 4.92 1dysA1 PHE 50 HB2 0.08 -0.02 0.12 -0.04 3.15 3.30 1dysA1 PHE 50 HB3 -0.05 -0.02 -0.26 -0.04 3.06 2.69 1dysA1 PHE 50 HD2 0.02 0.09 -0.24 -0.04 7.28 7.11 1dysA1 PHE 50 HE2 0.07 0.02 -0.14 -0.04 7.38 7.29 1dysA1 PHE 50 HZ 0.12 0.03 -0.16 -0.04 7.32 7.27 1dysA1 TYR 51 H 0.39 0.72 0.37 -0.55 8.29 9.22 1dysA1 TYR 51 HA 0.30 0.05 0.82 -0.75 4.56 4.98 1dysA1 TYR 51 HB2 0.09 0.07 0.27 -0.04 3.06 3.44 1dysA1 TYR 51 HB3 0.14 -0.03 -0.02 -0.04 2.98 3.02 1dysA1 TYR 51 HD2 0.06 0.08 0.13 -0.04 7.15 7.38 1dysA1 TYR 51 HE2 0.03 0.03 0.02 -0.04 6.85 6.88 1dysA1 TRP 52 H 0.62 0.18 0.14 -0.55 7.97 8.37 1dysA1 TRP 52 HA 0.26 0.07 0.81 -0.75 4.62 5.01 1dysA1 TRP 52 HB2 0.17 0.01 0.18 -0.04 3.23 3.55 1dysA1 TRP 52 HB3 0.22 -0.01 -0.03 -0.04 3.23 3.36 1dysA1 TRP 52 HD1 0.13 0.10 -0.13 -0.04 7.22 7.28 1dysA1 TRP 52 HE1 0.04 0.51 -0.18 -0.04 10.20 10.53 1dysA1 TRP 52 HE3 0.15 0.01 -0.09 -0.04 7.59 7.63 1dysA1 TRP 52 HZ2 -0.08 -0.15 -0.23 -0.04 7.44 6.94 1dysA1 TRP 52 HZ3 -0.80 0.00 -0.09 -0.04 7.13 6.21 1dysA1 TRP 52 HH2 -0.21 -0.03 -0.14 -0.04 7.19 6.77 1dysA1 ILE 53 H 0.35 0.59 0.21 -0.55 8.25 8.85 1dysA1 ILE 53 HA 0.30 0.12 0.72 -0.75 4.18 4.58 1dysA1 ILE 53 HB 0.51 0.06 0.28 -0.04 1.89 2.70 1dysA1 ILE 53 HG12 0.20 0.05 -0.03 -0.04 1.49 1.67 1dysA1 ILE 53 HG13 -0.18 0.02 -0.04 -0.04 1.21 0.96 1dysA1 ILE 53 HG23 0.19 0.03 -0.16 -0.04 0.93 0.95 1dysA1 ILE 53 HD13 0.11 0.01 -0.37 -0.04 0.88 0.59 1dysA1 SER 54 H 0.38 0.30 -0.14 -0.55 8.46 8.45 1dysA1 SER 54 HA 0.36 0.29 0.52 -0.75 4.49 4.91 1dysA1 SER 54 HB2 0.29 -0.00 0.00 -0.04 3.95 4.20 1dysA1 SER 54 HB3 0.32 0.03 0.14 -0.04 3.93 4.37 1dysA1 ASN 55 H 0.27 0.21 -0.28 -0.55 8.53 8.19 1dysA1 ASN 55 HA -0.00 0.11 0.27 -0.75 4.76 4.39 1dysA1 ASN 55 HB2 0.10 -0.12 0.22 -0.04 2.88 3.04 1dysA1 ASN 55 HB3 0.06 0.25 0.25 -0.04 2.79 3.31 1dysA1 ASN 55 HD21 0.16 0.04 -0.10 -0.04 7.03 7.09 1dysA1 ASN 55 HD22 0.11 0.17 -0.18 -0.04 7.74 7.79 1dysA1 ILE 56 H 0.14 0.18 0.14 -0.55 8.25 8.16 1dysA1 ILE 56 HA 0.30 0.17 0.44 -0.75 4.18 4.33 1dysA1 ILE 56 HB 0.14 -0.07 0.15 -0.04 1.89 2.07 1dysA1 ILE 56 HG12 0.23 0.32 -0.06 -0.04 1.49 1.93 1dysA1 ILE 56 HG13 0.22 -0.12 -0.03 -0.04 1.21 1.23 1dysA1 ILE 56 HG23 0.12 0.04 -0.06 -0.04 0.93 0.99 1dysA1 ILE 56 HD13 0.10 -0.00 -0.06 -0.04 0.88 0.88 1dysA1 PHE 57 H 0.28 0.07 -0.07 -0.55 8.34 8.07 1dysA1 PHE 57 HA 0.06 0.13 0.43 -0.75 4.62 4.49 1dysA1 PHE 57 HB2 0.06 0.03 0.09 -0.04 3.15 3.29 1dysA1 PHE 57 HB3 0.07 -0.07 0.01 -0.04 3.06 3.04 1dysA1 PHE 57 HD2 0.06 -0.01 -0.11 -0.04 7.28 7.18 1dysA1 PHE 57 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 1dysA1 PHE 57 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 1dysA1 LEU 58 H 0.28 0.06 -0.38 -0.55 8.37 7.79 1dysA1 LEU 58 HA 0.04 0.10 0.63 -0.75 4.35 4.35 1dysA1 LEU 58 HB2 0.26 -0.08 0.12 -0.04 1.64 1.89 1dysA1 LEU 58 HB3 0.21 0.05 0.25 -0.04 1.64 2.11 1dysA1 LEU 58 HG 0.38 -0.08 -0.02 -0.04 1.64 1.88 1dysA1 LEU 58 HD13 0.26 0.03 0.05 -0.04 0.93 1.23 1dysA1 LEU 58 HD23 0.28 0.03 0.02 -0.04 0.89 1.17 1dysA1 LEU 59 H 0.08 0.52 -0.36 -0.55 8.37 8.06 1dysA1 LEU 59 HA -0.09 0.03 0.48 -0.75 4.35 4.01 1dysA1 LEU 59 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 1dysA1 LEU 59 HB3 -0.11 -0.01 0.02 -0.04 1.64 1.50 1dysA1 LEU 59 HG 0.14 -0.05 0.14 -0.04 1.64 1.83 1dysA1 LEU 59 HD13 0.04 0.03 0.13 -0.04 0.93 1.09 1dysA1 LEU 59 HD23 -0.23 0.00 0.00 -0.04 0.89 0.62 1dysA1 ARG 60 H -0.13 0.36 -0.31 -0.55 8.46 7.83 1dysA1 ARG 60 HA -0.11 0.06 0.40 -0.75 4.34 3.93 1dysA1 ARG 60 HB2 -0.13 -0.02 0.10 -0.04 1.90 1.82 1dysA1 ARG 60 HB3 -0.20 0.07 0.14 -0.04 1.80 1.77 1dysA1 ARG 60 HG2 -0.24 -0.01 0.12 -0.04 1.67 1.51 1dysA1 ARG 60 HG3 -0.13 -0.05 -0.16 -0.04 1.67 1.30 1dysA1 ARG 60 HD2 -0.57 -0.05 -0.00 -0.04 3.22 2.56 1dysA1 ARG 60 HD3 -0.26 -0.03 0.01 -0.04 3.22 2.90 1dysA1 ASP 61 H -0.02 0.50 -0.23 -0.55 8.40 8.10 1dysA1 ASP 61 HA 0.02 -0.01 0.47 -0.75 4.63 4.36 1dysA1 ASP 61 HB2 0.12 0.25 0.14 -0.04 2.71 3.17 1dysA1 ASP 61 HB3 0.19 -0.05 0.03 -0.04 2.70 2.83 1dysA1 ILE 62 H -0.14 0.55 -0.29 -0.55 8.25 7.83 1dysA1 ILE 62 HA -0.21 0.04 0.53 -0.75 4.18 3.77 1dysA1 ILE 62 HB -0.26 0.14 0.15 -0.04 1.89 1.88 1dysA1 ILE 62 HG12 -0.47 -0.04 -0.00 -0.04 1.49 0.94 1dysA1 ILE 62 HG13 -0.32 -0.03 0.07 -0.04 1.21 0.89 1dysA1 ILE 62 HG23 -0.31 0.01 -0.09 -0.04 0.93 0.50 1dysA1 ILE 62 HD13 -1.18 0.02 0.05 -0.04 0.88 -0.28 1dysA1 ASP 63 H -0.12 0.27 -0.10 -0.55 8.40 7.90 1dysA1 ASP 63 HA -0.08 0.07 0.45 -0.75 4.63 4.32 1dysA1 ASP 63 HB2 -0.07 0.12 0.16 -0.04 2.71 2.88 1dysA1 ASP 63 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.65 1dysA1 VAL 64 H -0.07 0.35 -0.15 -0.55 8.24 7.82 1dysA1 VAL 64 HA -0.03 0.04 0.42 -0.75 4.13 3.80 1dysA1 VAL 64 HB 0.02 0.10 0.18 -0.04 2.12 2.38 1dysA1 VAL 64 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.95 1dysA1 VAL 64 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 1dysA1 ALA 65 H -0.28 0.60 -0.08 -0.55 8.40 8.09 1dysA1 ALA 65 HA -0.46 -0.02 0.46 -0.75 4.34 3.57 1dysA1 ALA 65 HB3 -0.88 0.01 0.13 -0.04 1.41 0.63 1dysA1 ILE 66 H -0.12 0.65 -0.12 -0.55 8.25 8.11 1dysA1 ILE 66 HA -0.07 0.02 0.46 -0.75 4.18 3.84 1dysA1 ILE 66 HB -0.04 0.08 0.17 -0.04 1.89 2.07 1dysA1 ILE 66 HG12 0.27 0.01 0.01 -0.04 1.49 1.74 1dysA1 ILE 66 HG13 0.12 -0.01 0.02 -0.04 1.21 1.29 1dysA1 ILE 66 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1dysA1 ILE 66 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1dysA1 GLN 67 H -0.06 0.62 -0.10 -0.55 8.47 8.38 1dysA1 GLN 67 HA -0.03 0.01 0.48 -0.75 4.36 4.06 1dysA1 GLN 67 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 1dysA1 GLN 67 HB3 -0.03 0.11 0.23 -0.04 2.02 2.29 1dysA1 GLN 67 HG2 -0.01 0.01 -0.26 -0.04 2.40 2.09 1dysA1 GLN 67 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 1dysA1 GLN 67 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1dysA1 GLN 67 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.60 1dysA1 ASN 68 H -0.04 0.57 -0.06 -0.55 8.53 8.45 1dysA1 ASN 68 HA -0.01 -0.02 0.45 -0.75 4.76 4.43 1dysA1 ASN 68 HB2 0.00 0.12 0.21 -0.04 2.88 3.17 1dysA1 ASN 68 HB3 0.04 -0.01 0.06 -0.04 2.79 2.84 1dysA1 ASN 68 HD21 0.15 -0.14 0.02 -0.04 7.03 7.02 1dysA1 ASN 68 HD22 0.27 -0.01 0.05 -0.04 7.74 8.01 1dysA1 ALA 69 H -0.08 0.60 -0.14 -0.55 8.40 8.23 1dysA1 ALA 69 HA -0.08 -0.02 0.43 -0.75 4.34 3.92 1dysA1 ALA 69 HB3 -0.16 0.02 0.11 -0.04 1.41 1.34 1dysA1 ARG 70 H -0.06 0.61 -0.08 -0.55 8.46 8.37 1dysA1 ARG 70 HA -0.06 0.05 0.37 -0.75 4.34 3.95 1dysA1 ARG 70 HB2 -0.04 0.08 0.18 -0.04 1.90 2.08 1dysA1 ARG 70 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.73 1dysA1 ARG 70 HG2 -0.05 -0.02 -0.00 -0.04 1.67 1.55 1dysA1 ARG 70 HG3 -0.05 0.21 0.10 -0.04 1.67 1.88 1dysA1 ARG 70 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.07 1dysA1 ARG 70 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 1dysA1 ALA 71 H -0.04 0.52 -0.18 -0.55 8.40 8.16 1dysA1 ALA 71 HA -0.03 0.03 0.48 -0.75 4.34 4.07 1dysA1 ALA 71 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1dysA1 ALA 72 H -0.04 0.51 -0.16 -0.55 8.40 8.16 1dysA1 ALA 72 HA -0.03 0.01 0.45 -0.75 4.34 4.01 1dysA1 ALA 72 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 1dysA1 LYS 73 H -0.05 0.50 -0.11 -0.55 8.42 8.20 1dysA1 LYS 73 HA -0.04 0.29 0.40 -0.75 4.32 4.22 1dysA1 LYS 73 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 1dysA1 LYS 73 HB3 -0.06 0.18 0.19 -0.04 1.79 2.05 1dysA1 LYS 73 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.34 1dysA1 LYS 73 HG3 -0.04 0.04 -0.13 -0.04 1.46 1.29 1dysA1 LYS 73 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.52 1dysA1 LYS 73 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 1dysA1 LYS 73 HE2 -0.05 -0.05 0.05 -0.04 2.99 2.90 1dysA1 LYS 73 HE3 -0.05 0.06 0.09 -0.04 2.99 3.05 1dysA1 ALA 74 H -0.03 0.28 -0.44 -0.55 8.40 7.67 1dysA1 ALA 74 HA -0.03 0.05 0.49 -0.75 4.34 4.10 1dysA1 ALA 74 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 1dysA1 ARG 75 H -0.03 0.43 -0.27 -0.55 8.46 8.05 1dysA1 ARG 75 HA -0.02 0.16 0.92 -0.75 4.34 4.64 1dysA1 ARG 75 HB2 -0.02 -0.06 0.23 -0.04 1.90 2.01 1dysA1 ARG 75 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 1dysA1 ARG 75 HG2 -0.02 0.23 0.22 -0.04 1.67 2.06 1dysA1 ARG 75 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 1dysA1 ARG 75 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1dysA1 ARG 75 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1dysA1 GLY 76 H -0.02 0.36 -0.48 -0.55 8.43 7.74 1dysA1 GLY 76 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 1dysA1 GLY 76 HA3 -0.02 0.03 0.59 -0.51 4.01 4.10 1dysA1 GLU 77 H -0.03 0.36 -0.09 -0.55 8.60 8.29 1dysA1 GLU 77 HA -0.02 0.09 0.51 -0.75 4.29 4.11 1dysA1 GLU 77 HB2 -0.04 -0.04 -0.21 -0.04 2.09 1.75 1dysA1 GLU 77 HB3 -0.04 -0.10 -0.00 -0.04 1.99 1.81 1dysA1 GLU 77 HG2 -0.03 0.00 -0.08 -0.04 2.34 2.20 1dysA1 GLU 77 HG3 -0.03 0.08 -0.07 -0.04 2.34 2.28 1dysA1 ASN 78 H -0.03 0.09 0.02 -0.55 8.53 8.06 1dysA1 ASN 78 HA -0.05 0.21 0.88 -0.75 4.76 5.05 1dysA1 ASN 78 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 1dysA1 ASN 78 HB3 -0.02 0.01 0.27 -0.04 2.79 3.01 1dysA1 ASN 78 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 1dysA1 ASN 78 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 1dysA1 PRO 79 HA -0.10 0.26 0.60 -0.51 4.44 4.69 1dysA1 PRO 79 HB2 -0.13 -0.03 -0.07 -0.04 2.28 2.01 1dysA1 PRO 79 HB3 -0.09 -0.02 0.04 -0.04 2.02 1.90 1dysA1 PRO 79 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 1dysA1 PRO 79 HG3 -0.08 0.05 0.06 -0.04 2.03 2.02 1dysA1 PRO 79 HD2 -0.08 0.17 0.14 -0.04 3.68 3.87 1dysA1 PRO 79 HD3 -0.06 0.11 -0.52 -0.04 3.65 3.14 1dysA1 ILE 80 H -0.17 0.51 0.28 -0.55 8.25 8.32 1dysA1 ILE 80 HA -0.23 0.28 0.58 -0.75 4.18 4.05 1dysA1 ILE 80 HB -0.26 0.18 -0.06 -0.04 1.89 1.71 1dysA1 ILE 80 HG12 -0.31 -0.13 -0.35 -0.04 1.49 0.66 1dysA1 ILE 80 HG13 -0.24 0.11 -0.37 -0.04 1.21 0.67 1dysA1 ILE 80 HG23 -0.26 -0.04 -0.22 -0.04 0.93 0.36 1dysA1 ILE 80 HD13 -0.76 0.03 -0.33 -0.04 0.88 -0.22 1dysA1 VAL 81 H -0.32 0.73 0.26 -0.55 8.24 8.36 1dysA1 VAL 81 HA -0.14 0.05 0.91 -0.75 4.13 4.20 1dysA1 VAL 81 HB -0.33 0.07 0.15 -0.04 2.12 1.97 1dysA1 VAL 81 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.64 1dysA1 VAL 81 HG23 -0.27 0.02 -0.04 -0.04 0.95 0.62 1dysA1 GLY 82 H -0.26 0.21 0.21 -0.55 8.43 8.04 1dysA1 GLY 82 HA2 -0.71 0.36 0.96 -0.51 4.01 4.11 1dysA1 GLY 82 HA3 -2.17 -0.06 0.32 -0.51 4.01 1.60 1dysA1 LEU 83 H -0.01 0.72 0.44 -0.55 8.37 8.98 1dysA1 LEU 83 HA 0.17 0.22 1.06 -0.75 4.35 5.04 1dysA1 LEU 83 HB2 0.24 -0.01 0.00 -0.04 1.64 1.83 1dysA1 LEU 83 HB3 0.25 -0.01 -0.08 -0.04 1.64 1.76 1dysA1 LEU 83 HG 0.13 0.02 -0.35 -0.04 1.64 1.40 1dysA1 LEU 83 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.68 1dysA1 LEU 83 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1dysA1 VAL 84 H 0.13 0.61 0.32 -0.55 8.24 8.75 1dysA1 VAL 84 HA -0.04 0.16 0.92 -0.75 4.13 4.42 1dysA1 VAL 84 HB -0.56 -0.15 0.13 -0.04 2.12 1.50 1dysA1 VAL 84 HG13 -0.89 -0.00 -0.16 -0.04 0.97 -0.13 1dysA1 VAL 84 HG23 -1.15 0.02 -0.24 -0.04 0.95 -0.46 1dysA1 LEU 85 H 0.06 0.81 0.29 -0.55 8.37 8.98 1dysA1 LEU 85 HA 0.40 0.12 0.72 -0.75 4.35 4.83 1dysA1 LEU 85 HB2 -0.29 0.07 0.01 -0.04 1.64 1.39 1dysA1 LEU 85 HB3 -0.05 -0.05 0.24 -0.04 1.64 1.74 1dysA1 LEU 85 HG -0.21 0.01 -0.01 -0.04 1.64 1.39 1dysA1 LEU 85 HD13 -1.11 0.03 -0.07 -0.04 0.93 -0.26 1dysA1 LEU 85 HD23 0.13 -0.04 -0.14 -0.04 0.89 0.80 1dysA1 TYR 86 H 0.47 0.47 -0.05 -0.55 8.29 8.64 1dysA1 TYR 86 HA 0.12 0.02 0.86 -0.75 4.56 4.81 1dysA1 TYR 86 HB2 0.10 -0.01 -0.37 -0.04 3.06 2.74 1dysA1 TYR 86 HB3 0.28 0.04 -0.07 -0.04 2.98 3.18 1dysA1 TYR 86 HD2 0.30 -0.04 0.01 -0.04 7.15 7.38 1dysA1 TYR 86 HE2 0.16 0.05 -0.05 -0.04 6.85 6.97 1dysA1 ASN 87 H 0.12 0.14 -0.02 -0.55 8.53 8.22 1dysA1 ASN 87 HA -0.27 0.15 0.41 -0.75 4.76 4.30 1dysA1 ASN 87 HB2 -0.79 0.11 -0.37 -0.04 2.88 1.79 1dysA1 ASN 87 HB3 -1.07 0.02 -0.03 -0.04 2.79 1.67 1dysA1 ASN 87 HD21 -0.10 -0.09 -0.01 -0.04 7.03 6.79 1dysA1 ASN 87 HD22 -0.62 0.08 -0.11 -0.04 7.74 7.06 1dysA1 LEU 88 H -0.07 0.06 0.01 -0.55 8.37 7.82 1dysA1 LEU 88 HA -0.66 0.12 0.26 -0.75 4.35 3.32 1dysA1 LEU 88 HB2 -0.07 -0.06 0.10 -0.04 1.64 1.57 1dysA1 LEU 88 HB3 -0.11 -0.11 -0.07 -0.04 1.64 1.31 1dysA1 LEU 88 HG -0.22 0.22 -0.09 -0.04 1.64 1.50 1dysA1 LEU 88 HD13 -0.36 0.02 0.01 -0.04 0.93 0.56 1dysA1 LEU 88 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1dysA1 PRO 89 HA -0.08 0.12 0.33 -0.51 4.44 4.30 1dysA1 PRO 89 HB2 -0.12 0.02 -0.19 -0.04 2.28 1.95 1dysA1 PRO 89 HB3 -0.07 -0.13 -0.37 -0.04 2.02 1.41 1dysA1 PRO 89 HG2 -0.19 0.03 -0.18 -0.04 2.03 1.65 1dysA1 PRO 89 HG3 -0.11 0.20 -0.18 -0.04 2.03 1.90 1dysA1 PRO 89 HD2 -0.48 0.12 0.11 -0.04 3.68 3.38 1dysA1 PRO 89 HD3 -1.03 0.16 0.12 -0.04 3.65 2.86 1dysA1 ASP 90 H -0.01 0.53 0.25 -0.55 8.40 8.62 1dysA1 ASP 90 HA 0.12 -0.04 0.38 -0.75 4.63 4.33 1dysA1 ASP 90 HB2 -0.13 0.22 -0.22 -0.04 2.71 2.54 1dysA1 ASP 90 HB3 -0.11 0.03 0.09 -0.04 2.70 2.67 1dysA1 ARG 91 H -0.04 0.22 -0.23 -0.55 8.46 7.86 1dysA1 ARG 91 HA -0.02 0.01 0.23 -0.75 4.34 3.81 1dysA1 ARG 91 HB2 -0.12 0.28 0.05 -0.04 1.90 2.07 1dysA1 ARG 91 HB3 -0.07 -0.26 0.03 -0.04 1.80 1.46 1dysA1 ARG 91 HG2 -0.07 0.05 -0.11 -0.04 1.67 1.50 1dysA1 ARG 91 HG3 -0.10 -0.06 -0.02 -0.04 1.67 1.44 1dysA1 ARG 91 HD2 -1.28 -0.00 -0.22 -0.04 3.22 1.68 1dysA1 ARG 91 HD3 -0.38 -0.03 -0.18 -0.04 3.22 2.58 1dysA1 ASP 92 H 0.07 0.13 0.10 -0.55 8.40 8.16 1dysA1 ASP 92 HA 0.11 0.01 0.30 -0.75 4.63 4.29 1dysA1 ASP 92 HB2 0.05 0.14 -0.13 -0.04 2.71 2.72 1dysA1 ASP 92 HB3 0.04 -0.02 0.11 -0.04 2.70 2.80 1dysA1 CYS 93 H 0.09 0.12 -0.01 -0.55 8.50 8.15 1dysA1 CYS 93 HA 0.33 0.11 -0.21 -0.75 4.58 4.06 1dysA1 CYS 93 HB2 0.09 -0.06 -0.14 -0.04 2.97 2.82 1dysA1 CYS 93 HB3 0.02 0.24 0.01 -0.04 2.97 3.21 1dysA1 SER 94 H 0.13 0.06 -0.30 -0.55 8.46 7.80 1dysA1 SER 94 HA 0.10 -0.01 0.34 -0.75 4.49 4.17 1dysA1 SER 94 HB2 0.08 0.00 0.02 -0.04 3.95 4.01 1dysA1 SER 94 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 1dysA1 ALA 95 H 0.04 0.45 -0.30 -0.55 8.40 8.04 1dysA1 ALA 95 HA -0.03 0.09 0.47 -0.75 4.34 4.12 1dysA1 ALA 95 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1dysA1 GLY 96 H 0.02 0.52 -0.27 -0.55 8.43 8.14 1dysA1 GLY 96 HA2 -0.28 -0.08 0.24 -0.51 4.01 3.38 1dysA1 GLY 96 HA3 -0.22 0.16 0.67 -0.51 4.01 4.11 1dysA1 GLU 97 H -0.20 0.32 -0.20 -0.55 8.60 7.98 1dysA1 GLU 97 HA -0.58 0.01 0.61 -0.75 4.29 3.57 1dysA1 GLU 97 HB2 -0.26 0.08 -0.23 -0.04 2.09 1.64 1dysA1 GLU 97 HB3 -0.15 0.02 -0.20 -0.04 1.99 1.62 1dysA1 GLU 97 HG2 -0.05 0.25 -0.21 -0.04 2.34 2.29 1dysA1 GLU 97 HG3 -0.08 -0.11 0.03 -0.04 2.34 2.13 1dysA1 SER 98 H 0.13 0.01 0.09 -0.55 8.46 8.14 1dysA1 SER 98 HA 0.08 0.20 0.22 -0.75 4.49 4.24 1dysA1 SER 98 HB2 0.07 -0.20 0.29 -0.04 3.95 4.07 1dysA1 SER 98 HB3 0.02 0.15 0.02 -0.04 3.93 4.08 1dysA1 SER 99 H 0.00 0.26 0.11 -0.55 8.46 8.29 1dysA1 SER 99 HA -0.01 0.17 0.57 -0.75 4.49 4.46 1dysA1 SER 99 HB2 0.02 -0.01 0.07 -0.04 3.95 4.00 1dysA1 SER 99 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1dysA1 GLY 100 H -0.05 -0.06 -0.25 -0.55 8.43 7.53 1dysA1 GLY 100 HA2 -0.05 0.25 0.75 -0.51 4.01 4.44 1dysA1 GLY 100 HA3 -0.11 -0.02 0.27 -0.51 4.01 3.64 1dysA1 GLU 101 H -0.04 0.15 0.15 -0.55 8.60 8.31 1dysA1 GLU 101 HA -0.00 0.18 0.32 -0.75 4.29 4.03 1dysA1 GLU 101 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1dysA1 GLU 101 HB3 0.01 0.01 0.12 -0.04 1.99 2.08 1dysA1 GLU 101 HG2 -0.03 -0.03 0.12 -0.04 2.34 2.37 1dysA1 GLU 101 HG3 0.01 0.05 -0.16 -0.04 2.34 2.20 1dysA1 LEU 102 H -0.03 0.06 -0.27 -0.55 8.37 7.58 1dysA1 LEU 102 HA 0.01 0.21 0.72 -0.75 4.35 4.53 1dysA1 LEU 102 HB2 -0.03 0.06 -0.10 -0.04 1.64 1.53 1dysA1 LEU 102 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1dysA1 LEU 102 HG -0.01 -0.11 -0.08 -0.04 1.64 1.39 1dysA1 LEU 102 HD13 0.13 0.11 -0.07 -0.04 0.93 1.07 1dysA1 LEU 102 HD23 0.04 0.03 -0.17 -0.04 0.89 0.75 1dysA1 LYS 103 H 0.01 0.35 0.19 -0.55 8.42 8.41 1dysA1 LYS 103 HA 0.03 0.03 0.87 -0.75 4.32 4.49 1dysA1 LYS 103 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 1dysA1 LYS 103 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 1dysA1 LYS 103 HG2 0.04 0.00 -0.11 -0.04 1.46 1.36 1dysA1 LYS 103 HG3 0.02 0.11 -0.35 -0.04 1.46 1.20 1dysA1 LYS 103 HD2 0.02 0.05 -0.05 -0.04 1.69 1.66 1dysA1 LYS 103 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1dysA1 LYS 103 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1dysA1 LYS 103 HE3 0.00 0.11 -0.08 -0.04 2.99 2.98 1dysA1 LEU 104 H -0.01 0.26 0.08 -0.55 8.37 8.15 1dysA1 LEU 104 HA -0.03 -0.08 0.36 -0.75 4.35 3.84 1dysA1 LEU 104 HB2 -0.07 0.07 0.11 -0.04 1.64 1.70 1dysA1 LEU 104 HB3 -0.06 0.09 0.06 -0.04 1.64 1.70 1dysA1 LEU 104 HG -0.09 -0.08 -0.18 -0.04 1.64 1.25 1dysA1 LEU 104 HD13 -0.15 0.07 0.01 -0.04 0.93 0.83 1dysA1 LEU 104 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1dysA1 SER 105 H 0.02 0.10 -0.17 -0.55 8.46 7.86 1dysA1 SER 105 HA 0.00 0.15 0.40 -0.75 4.49 4.29 1dysA1 SER 105 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 1dysA1 SER 105 HB3 0.03 0.03 0.07 -0.04 3.93 4.03 1dysA1 GLN 106 H 0.01 0.32 -0.65 -0.55 8.47 7.61 1dysA1 GLN 106 HA 0.01 0.23 0.81 -0.75 4.36 4.66 1dysA1 GLN 106 HB2 0.01 -0.07 0.17 -0.04 2.15 2.22 1dysA1 GLN 106 HB3 0.01 0.05 0.18 -0.04 2.02 2.22 1dysA1 GLN 106 HG2 0.01 0.10 -0.03 -0.04 2.40 2.44 1dysA1 GLN 106 HG3 0.02 -0.14 -0.31 -0.04 2.39 1.92 1dysA1 GLN 106 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1dysA1 GLN 106 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1dysA1 ASN 107 H 0.00 0.24 -0.14 -0.55 8.53 8.09 1dysA1 ASN 107 HA -0.00 0.04 0.35 -0.75 4.76 4.39 1dysA1 ASN 107 HB2 0.00 0.04 -0.07 -0.04 2.88 2.81 1dysA1 ASN 107 HB3 0.01 0.17 -0.00 -0.04 2.79 2.92 1dysA1 ASN 107 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 1dysA1 ASN 107 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1dysA1 GLY 108 H -0.00 0.28 -0.14 -0.55 8.43 8.02 1dysA1 GLY 108 HA2 0.02 0.08 0.17 -0.51 4.01 3.76 1dysA1 GLY 108 HA3 -0.01 -0.05 -0.04 -0.51 4.01 3.40 1dysA1 LEU 109 H -0.02 0.14 -0.11 -0.55 8.37 7.82 1dysA1 LEU 109 HA -0.01 0.10 0.53 -0.75 4.35 4.21 1dysA1 LEU 109 HB2 -0.05 0.00 0.09 -0.04 1.64 1.64 1dysA1 LEU 109 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 1dysA1 LEU 109 HG -0.04 0.02 -0.22 -0.04 1.64 1.35 1dysA1 LEU 109 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1dysA1 LEU 109 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1dysA1 ASN 110 H -0.01 0.13 -0.15 -0.55 8.53 7.95 1dysA1 ASN 110 HA -0.05 0.09 0.36 -0.75 4.76 4.40 1dysA1 ASN 110 HB2 -0.01 0.08 0.14 -0.04 2.88 3.06 1dysA1 ASN 110 HB3 -0.01 0.03 0.00 -0.04 2.79 2.76 1dysA1 ASN 110 HD21 -0.02 0.04 0.02 -0.04 7.03 7.02 1dysA1 ASN 110 HD22 -0.01 0.00 0.04 -0.04 7.74 7.74 1dysA1 ARG 111 H 0.03 0.43 -0.12 -0.55 8.46 8.24 1dysA1 ARG 111 HA 0.04 0.02 0.39 -0.75 4.34 4.04 1dysA1 ARG 111 HB2 0.06 0.03 0.08 -0.04 1.90 2.02 1dysA1 ARG 111 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 1dysA1 ARG 111 HG2 0.03 -0.03 0.03 -0.04 1.67 1.65 1dysA1 ARG 111 HG3 0.02 0.19 0.10 -0.04 1.67 1.94 1dysA1 ARG 111 HD2 0.02 0.06 -0.05 -0.04 3.22 3.21 1dysA1 ARG 111 HD3 0.03 -0.07 -0.00 -0.04 3.22 3.14 1dysA1 TYR 112 H 0.16 0.62 -0.13 -0.55 8.29 8.38 1dysA1 TYR 112 HA 0.10 -0.02 0.42 -0.75 4.56 4.30 1dysA1 TYR 112 HB2 -0.00 0.04 0.14 -0.04 3.06 3.19 1dysA1 TYR 112 HB3 -0.01 0.15 0.19 -0.04 2.98 3.27 1dysA1 TYR 112 HD2 -0.01 0.12 -0.10 -0.04 7.15 7.11 1dysA1 TYR 112 HE2 0.04 0.02 -0.24 -0.04 6.85 6.63 1dysA1 LYS 113 H 0.05 0.57 -0.06 -0.55 8.42 8.42 1dysA1 LYS 113 HA -0.07 0.03 0.56 -0.75 4.32 4.09 1dysA1 LYS 113 HB2 -0.22 0.06 0.15 -0.04 1.87 1.82 1dysA1 LYS 113 HB3 -0.69 0.01 -0.01 -0.04 1.79 1.06 1dysA1 LYS 113 HG2 -0.74 -0.00 0.03 -0.04 1.46 0.70 1dysA1 LYS 113 HG3 -0.15 0.19 0.10 -0.04 1.46 1.56 1dysA1 LYS 113 HD2 -0.26 -0.06 -0.05 -0.04 1.69 1.28 1dysA1 LYS 113 HD3 -0.76 0.03 -0.02 -0.04 1.68 0.89 1dysA1 LYS 113 HE2 -0.39 0.07 -0.04 -0.04 2.99 2.59 1dysA1 LYS 113 HE3 -0.16 -0.05 -0.08 -0.04 2.99 2.66 1dysA1 ASN 114 H -0.02 0.64 0.05 -0.55 8.53 8.65 1dysA1 ASN 114 HA 0.02 0.11 0.58 -0.75 4.76 4.71 1dysA1 ASN 114 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 1dysA1 ASN 114 HB3 0.01 -0.01 0.04 -0.04 2.79 2.78 1dysA1 ASN 114 HD21 -0.05 -0.04 0.03 -0.04 7.03 6.93 1dysA1 ASN 114 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.64 1dysA1 GLU 115 H 0.05 0.58 0.05 -0.55 8.60 8.73 1dysA1 GLU 115 HA 0.04 0.19 0.79 -0.75 4.29 4.55 1dysA1 GLU 115 HB2 0.08 0.14 0.11 -0.04 2.09 2.38 1dysA1 GLU 115 HB3 0.08 -0.07 0.09 -0.04 1.99 2.04 1dysA1 GLU 115 HG2 0.04 0.05 -0.03 -0.04 2.34 2.35 1dysA1 GLU 115 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.24 1dysA1 TYR 116 H 0.08 0.18 -0.23 -0.55 8.29 7.78 1dysA1 TYR 116 HA 0.03 0.16 0.90 -0.75 4.56 4.90 1dysA1 TYR 116 HB2 0.04 -0.07 -0.12 -0.04 3.06 2.86 1dysA1 TYR 116 HB3 -0.12 0.10 0.18 -0.04 2.98 3.10 1dysA1 TYR 116 HD2 -0.22 0.02 -0.13 -0.04 7.15 6.79 1dysA1 TYR 116 HE2 0.08 -0.01 -0.18 -0.04 6.85 6.70 1dysA1 VAL 117 H -0.13 0.77 0.27 -0.55 8.24 8.61 1dysA1 VAL 117 HA -0.32 -0.01 0.34 -0.75 4.13 3.39 1dysA1 VAL 117 HB 0.08 0.11 0.24 -0.04 2.12 2.51 1dysA1 VAL 117 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.72 1dysA1 VAL 117 HG23 -0.48 -0.00 -0.01 -0.04 0.95 0.41 1dysA1 ASN 118 H 0.02 0.55 -0.01 -0.55 8.53 8.54 1dysA1 ASN 118 HA -0.00 0.04 0.31 -0.75 4.76 4.36 1dysA1 ASN 118 HB2 0.02 0.16 0.15 -0.04 2.88 3.17 1dysA1 ASN 118 HB3 0.02 -0.05 0.04 -0.04 2.79 2.75 1dysA1 ASN 118 HD21 0.10 -0.07 -0.05 -0.04 7.03 6.97 1dysA1 ASN 118 HD22 0.04 0.00 0.06 -0.04 7.74 7.80 1dysA1 PRO 119 HA -0.04 0.02 0.35 -0.51 4.44 4.27 1dysA1 PRO 119 HB2 -0.06 0.01 -0.06 -0.04 2.28 2.13 1dysA1 PRO 119 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.98 1dysA1 PRO 119 HG2 -0.01 0.20 -0.25 -0.04 2.03 1.93 1dysA1 PRO 119 HG3 -0.00 0.05 -0.04 -0.04 2.03 2.00 1dysA1 PRO 119 HD2 -0.03 -0.05 -0.84 -0.04 3.68 2.72 1dysA1 PRO 119 HD3 0.00 0.28 -0.11 -0.04 3.65 3.79 1dysA1 PHE 120 H -0.04 0.49 -0.28 -0.55 8.34 7.95 1dysA1 PHE 120 HA -0.22 -0.05 0.46 -0.75 4.62 4.05 1dysA1 PHE 120 HB2 -0.52 0.15 0.13 -0.04 3.15 2.87 1dysA1 PHE 120 HB3 -0.30 0.14 0.15 -0.04 3.06 3.01 1dysA1 PHE 120 HD2 -0.49 0.03 -0.15 -0.04 7.28 6.64 1dysA1 PHE 120 HE2 -0.08 0.00 -0.05 -0.04 7.38 7.21 1dysA1 PHE 120 HZ -0.02 -0.05 -0.22 -0.04 7.32 6.98 1dysA1 ALA 121 H -0.01 0.70 -0.06 -0.55 8.40 8.48 1dysA1 ALA 121 HA -0.04 -0.01 0.28 -0.75 4.34 3.81 1dysA1 ALA 121 HB3 -0.09 0.05 0.08 -0.04 1.41 1.41 1dysA1 GLN 122 H -0.05 0.56 -0.10 -0.55 8.47 8.33 1dysA1 GLN 122 HA -0.04 0.03 0.39 -0.75 4.36 3.98 1dysA1 GLN 122 HB2 -0.03 0.02 0.07 -0.04 2.15 2.17 1dysA1 GLN 122 HB3 -0.05 0.08 0.14 -0.04 2.02 2.16 1dysA1 GLN 122 HG2 -0.04 -0.01 -0.27 -0.04 2.40 2.03 1dysA1 GLN 122 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.30 1dysA1 GLN 122 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1dysA1 GLN 122 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 1dysA1 LYS 123 H -0.10 0.54 -0.13 -0.55 8.42 8.17 1dysA1 LYS 123 HA -0.08 -0.01 0.42 -0.75 4.32 3.89 1dysA1 LYS 123 HB2 -0.23 0.20 0.19 -0.04 1.87 1.99 1dysA1 LYS 123 HB3 -0.19 -0.08 -0.03 -0.04 1.79 1.45 1dysA1 LYS 123 HG2 -0.10 -0.07 0.02 -0.04 1.46 1.27 1dysA1 LYS 123 HG3 -0.11 0.12 0.08 -0.04 1.46 1.51 1dysA1 LYS 123 HD2 -0.26 0.03 0.02 -0.04 1.69 1.44 1dysA1 LYS 123 HD3 -0.17 -0.13 -0.02 -0.04 1.68 1.32 1dysA1 LYS 123 HE2 -0.11 0.04 -0.06 -0.04 2.99 2.81 1dysA1 LYS 123 HE3 -0.13 -0.03 -0.14 -0.04 2.99 2.65 1dysA1 LEU 124 H -0.18 0.46 -0.16 -0.55 8.37 7.94 1dysA1 LEU 124 HA -0.42 0.04 0.39 -0.75 4.35 3.61 1dysA1 LEU 124 HB2 -0.25 0.09 0.07 -0.04 1.64 1.51 1dysA1 LEU 124 HB3 -0.44 0.02 -0.13 -0.04 1.64 1.05 1dysA1 LEU 124 HG -2.29 0.01 -0.07 -0.04 1.64 -0.74 1dysA1 LEU 124 HD13 -0.48 -0.00 -0.08 -0.04 0.93 0.32 1dysA1 LEU 124 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.48 1dysA1 LYS 125 H -0.06 0.67 -0.07 -0.55 8.42 8.41 1dysA1 LYS 125 HA 0.18 0.03 0.34 -0.75 4.32 4.11 1dysA1 LYS 125 HB2 -0.02 0.07 0.12 -0.04 1.87 1.99 1dysA1 LYS 125 HB3 0.01 -0.08 0.03 -0.04 1.79 1.72 1dysA1 LYS 125 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.34 1dysA1 LYS 125 HG3 -0.06 0.06 0.04 -0.04 1.46 1.46 1dysA1 LYS 125 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 1dysA1 LYS 125 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.53 1dysA1 LYS 125 HE2 -0.07 0.05 -0.03 -0.04 2.99 2.90 1dysA1 LYS 125 HE3 -0.10 0.11 0.06 -0.04 2.99 3.02 1dysA1 ALA 126 H -0.02 0.45 -0.31 -0.55 8.40 7.97 1dysA1 ALA 126 HA -0.02 0.01 0.50 -0.75 4.34 4.08 1dysA1 ALA 126 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 1dysA1 ALA 127 H 0.05 0.38 -0.37 -0.55 8.40 7.91 1dysA1 ALA 127 HA 0.01 0.03 0.60 -0.75 4.34 4.23 1dysA1 ALA 127 HB3 0.18 -0.00 0.14 -0.04 1.41 1.69 1dysA1 SER 128 H -0.11 0.43 -0.22 -0.55 8.46 8.01 1dysA1 SER 128 HA -1.11 0.12 0.32 -0.75 4.49 3.07 1dysA1 SER 128 HB2 -0.15 0.00 0.11 -0.04 3.95 3.87 1dysA1 SER 128 HB3 -0.21 -0.05 -0.01 -0.04 3.93 3.62 1dysA1 ASP 129 H -0.11 0.02 -0.39 -0.55 8.40 7.38 1dysA1 ASP 129 HA -0.09 0.10 0.53 -0.75 4.63 4.41 1dysA1 ASP 129 HB2 -0.06 0.02 0.06 -0.04 2.71 2.69 1dysA1 ASP 129 HB3 -0.07 -0.04 0.04 -0.04 2.70 2.59 1dysA1 VAL 130 H -0.05 0.51 -0.22 -0.55 8.24 7.93 1dysA1 VAL 130 HA -0.18 0.15 0.96 -0.75 4.13 4.31 1dysA1 VAL 130 HB -0.16 0.14 0.10 -0.04 2.12 2.16 1dysA1 VAL 130 HG13 -0.77 -0.01 -0.14 -0.04 0.97 0.00 1dysA1 VAL 130 HG23 -0.10 -0.05 -0.12 -0.04 0.95 0.64 1dysA1 GLN 131 H -0.24 0.17 0.16 -0.55 8.47 8.01 1dysA1 GLN 131 HA 0.01 0.31 0.91 -0.75 4.36 4.84 1dysA1 GLN 131 HB2 -0.16 0.05 0.20 -0.04 2.15 2.21 1dysA1 GLN 131 HB3 -0.04 0.00 -0.00 -0.04 2.02 1.94 1dysA1 GLN 131 HG2 -0.05 -0.05 -0.10 -0.04 2.40 2.17 1dysA1 GLN 131 HG3 -0.05 0.04 0.00 -0.04 2.39 2.34 1dysA1 GLN 131 HE21 0.11 -0.02 -0.08 -0.04 6.97 6.95 1dysA1 GLN 131 HE22 0.03 -0.00 -0.15 -0.04 7.69 7.53 1dysA1 PHE 132 H 0.13 0.78 0.40 -0.55 8.34 9.09 1dysA1 PHE 132 HA -0.07 0.18 1.08 -0.75 4.62 5.06 1dysA1 PHE 132 HB2 -0.10 -0.00 0.11 -0.04 3.15 3.12 1dysA1 PHE 132 HB3 -0.03 -0.07 -0.11 -0.04 3.06 2.80 1dysA1 PHE 132 HD2 -0.04 0.06 -0.10 -0.04 7.28 7.15 1dysA1 PHE 132 HE2 0.02 0.12 -0.04 -0.04 7.38 7.44 1dysA1 PHE 132 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.16 1dysA1 ALA 133 H 0.01 0.68 0.26 -0.55 8.40 8.80 1dysA1 ALA 133 HA 0.26 0.32 1.07 -0.75 4.34 5.23 1dysA1 ALA 133 HB3 0.18 -0.03 -0.01 -0.04 1.41 1.50 1dysA1 VAL 134 H 0.23 0.75 0.24 -0.55 8.24 8.91 1dysA1 VAL 134 HA 0.23 0.26 1.10 -0.75 4.13 4.97 1dysA1 VAL 134 HB 0.03 0.02 0.03 -0.04 2.12 2.15 1dysA1 VAL 134 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 1dysA1 VAL 134 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 1dysA1 ILE 135 H 0.25 0.59 0.34 -0.55 8.25 8.88 1dysA1 ILE 135 HA 0.12 0.30 0.85 -0.75 4.18 4.69 1dysA1 ILE 135 HB -0.11 -0.03 0.13 -0.04 1.89 1.83 1dysA1 ILE 135 HG12 0.01 0.06 -0.11 -0.04 1.49 1.42 1dysA1 ILE 135 HG13 0.19 0.05 -0.18 -0.04 1.21 1.23 1dysA1 ILE 135 HG23 -0.14 -0.04 -0.20 -0.04 0.93 0.51 1dysA1 ILE 135 HD13 -0.58 -0.03 -0.13 -0.04 0.88 0.09 1dysA1 LEU 136 H 0.03 0.72 0.39 -0.55 8.37 8.97 1dysA1 LEU 136 HA 0.01 0.17 1.01 -0.75 4.35 4.80 1dysA1 LEU 136 HB2 0.01 -0.09 0.19 -0.04 1.64 1.71 1dysA1 LEU 136 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 1dysA1 LEU 136 HG -0.02 0.07 -0.19 -0.04 1.64 1.47 1dysA1 LEU 136 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.74 1dysA1 LEU 136 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 1dysA1 GLU 137 H 0.09 0.73 0.36 -0.55 8.60 9.24 1dysA1 GLU 137 HA 0.22 0.07 0.52 -0.75 4.29 4.35 1dysA1 GLU 137 HB2 0.06 0.07 -0.06 -0.04 2.09 2.12 1dysA1 GLU 137 HB3 0.10 -0.08 0.15 -0.04 1.99 2.11 1dysA1 GLU 137 HG2 0.15 0.08 0.02 -0.04 2.34 2.55 1dysA1 GLU 137 HG3 0.11 0.03 -0.02 -0.04 2.34 2.42 1dysA1 PRO 138 HA -0.04 -0.08 0.41 -0.51 4.44 4.22 1dysA1 PRO 138 HB2 -0.20 0.06 -0.01 -0.04 2.28 2.09 1dysA1 PRO 138 HB3 -0.05 0.02 0.01 -0.04 2.02 1.96 1dysA1 PRO 138 HG2 -0.52 0.07 -0.06 -0.04 2.03 1.48 1dysA1 PRO 138 HG3 -0.27 0.02 -0.07 -0.04 2.03 1.68 1dysA1 PRO 138 HD2 0.04 0.08 0.11 -0.04 3.68 3.87 1dysA1 PRO 138 HD3 -0.06 0.20 -0.07 -0.04 3.65 3.68 1dysA1 ASP 139 H -0.06 0.03 0.21 -0.55 8.40 8.03 1dysA1 ASP 139 HA -0.26 -0.09 0.38 -0.75 4.63 3.90 1dysA1 ASP 139 HB2 0.09 0.18 -0.13 -0.04 2.71 2.81 1dysA1 ASP 139 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1dysA1 ALA 140 H -0.02 0.65 -0.36 -0.55 8.40 8.13 1dysA1 ALA 140 HA -0.02 -0.03 0.45 -0.75 4.34 3.99 1dysA1 ALA 140 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1dysA1 ILE 141 H -0.10 0.25 -0.05 -0.55 8.25 7.80 1dysA1 ILE 141 HA -0.10 0.10 0.51 -0.75 4.18 3.95 1dysA1 ILE 141 HB -0.13 0.05 0.12 -0.04 1.89 1.89 1dysA1 ILE 141 HG12 -0.04 0.02 -0.03 -0.04 1.49 1.40 1dysA1 ILE 141 HG13 -0.04 -0.09 0.03 -0.04 1.21 1.06 1dysA1 ILE 141 HG23 -0.11 0.02 -0.08 -0.04 0.93 0.72 1dysA1 ILE 141 HD13 -0.00 0.08 -0.04 -0.04 0.88 0.88 1dysA1 GLY 142 H -0.48 -0.01 -0.42 -0.55 8.43 6.97 1dysA1 GLY 142 HA2 -0.85 0.10 0.29 -0.51 4.01 3.04 1dysA1 GLY 142 HA3 -1.87 -0.02 0.22 -0.51 4.01 1.83 1dysA1 ASN 143 H -0.23 0.48 -0.13 -0.55 8.53 8.11 1dysA1 ASN 143 HA 0.27 -0.01 0.38 -0.75 4.76 4.64 1dysA1 ASN 143 HB2 0.02 0.20 0.21 -0.04 2.88 3.27 1dysA1 ASN 143 HB3 0.08 -0.05 0.03 -0.04 2.79 2.80 1dysA1 ASN 143 HD21 0.25 -0.03 -0.01 -0.04 7.03 7.20 1dysA1 ASN 143 HD22 0.07 0.46 0.06 -0.04 7.74 8.28 1dysA1 MET 144 H -0.07 0.36 -0.30 -0.55 8.47 7.91 1dysA1 MET 144 HA -0.01 0.06 0.53 -0.75 4.52 4.35 1dysA1 MET 144 HB2 -0.06 0.01 0.18 -0.04 2.15 2.24 1dysA1 MET 144 HB3 -0.03 0.04 -0.05 -0.04 2.03 1.95 1dysA1 MET 144 HG2 -0.03 0.00 0.02 -0.04 2.63 2.58 1dysA1 MET 144 HG3 -0.04 -0.06 -0.02 -0.04 2.56 2.41 1dysA1 MET 144 HE3 -0.04 -0.02 -0.22 -0.04 2.10 1.77 1dysA1 VAL 145 H -0.05 0.54 -0.03 -0.55 8.24 8.14 1dysA1 VAL 145 HA 0.01 0.09 0.44 -0.75 4.13 3.92 1dysA1 VAL 145 HB -0.04 0.02 0.08 -0.04 2.12 2.14 1dysA1 VAL 145 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.75 1dysA1 VAL 145 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.76 1dysA1 THR 146 H 0.16 0.46 -0.04 -0.55 8.28 8.32 1dysA1 THR 146 HA 0.11 0.22 0.88 -0.75 4.39 4.85 1dysA1 THR 146 HB 0.18 -0.05 0.12 -0.04 4.32 4.52 1dysA1 THR 146 HG23 0.31 0.01 -0.10 -0.04 1.22 1.39 1dysA1 GLY 147 H 0.10 0.29 -0.36 -0.55 8.43 7.91 1dysA1 GLY 147 HA2 0.10 -0.09 0.49 -0.51 4.01 4.00 1dysA1 GLY 147 HA3 0.08 0.19 0.40 -0.51 4.01 4.17 1dysA1 THR 148 H 0.05 0.21 0.22 -0.55 8.28 8.20 1dysA1 THR 148 HA 0.03 0.28 0.81 -0.75 4.39 4.76 1dysA1 THR 148 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1dysA1 THR 148 HG23 0.02 0.04 -0.16 -0.04 1.22 1.09 1dysA1 SER 149 H 0.05 0.03 -0.06 -0.55 8.46 7.93 1dysA1 SER 149 HA 0.04 0.13 0.50 -0.75 4.49 4.40 1dysA1 SER 149 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 1dysA1 SER 149 HB3 0.05 0.11 0.12 -0.04 3.93 4.17 1dysA1 ALA 150 H 0.05 0.17 0.17 -0.55 8.40 8.25 1dysA1 ALA 150 HA 0.03 0.14 0.44 -0.75 4.34 4.20 1dysA1 ALA 150 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1dysA1 PHE 151 H 0.20 0.09 -0.15 -0.55 8.34 7.93 1dysA1 PHE 151 HA -0.00 0.07 0.32 -0.75 4.62 4.26 1dysA1 PHE 151 HB2 -0.00 0.04 0.07 -0.04 3.15 3.22 1dysA1 PHE 151 HB3 -0.00 0.01 0.00 -0.04 3.06 3.03 1dysA1 PHE 151 HD2 -0.01 0.08 -0.11 -0.04 7.28 7.20 1dysA1 PHE 151 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.14 1dysA1 PHE 151 HZ -0.02 -0.21 -0.03 -0.04 7.32 7.02 1dysA1 CYS 152 H 0.12 0.07 -0.32 -0.55 8.50 7.82 1dysA1 CYS 152 HA -0.14 0.02 0.44 -0.75 4.58 4.15 1dysA1 CYS 152 HB2 0.04 0.02 -0.14 -0.04 2.97 2.85 1dysA1 CYS 152 HB3 0.01 0.19 -0.14 -0.04 2.97 3.00 1dysA1 ARG 153 H -0.01 0.55 -0.26 -0.55 8.46 8.19 1dysA1 ARG 153 HA -0.03 0.08 0.43 -0.75 4.34 4.07 1dysA1 ARG 153 HB2 -0.01 0.04 0.10 -0.04 1.90 2.00 1dysA1 ARG 153 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 1dysA1 ARG 153 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 1dysA1 ARG 153 HG3 0.01 0.12 -0.18 -0.04 1.67 1.58 1dysA1 ARG 153 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 1dysA1 ARG 153 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1dysA1 ASN 154 H -0.08 0.51 -0.25 -0.55 8.53 8.16 1dysA1 ASN 154 HA -0.07 0.05 0.47 -0.75 4.76 4.45 1dysA1 ASN 154 HB2 -0.12 0.17 0.11 -0.04 2.88 3.01 1dysA1 ASN 154 HB3 -0.15 -0.09 -0.14 -0.04 2.79 2.37 1dysA1 ASN 154 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.93 1dysA1 ASN 154 HD22 -0.00 0.13 -0.05 -0.04 7.74 7.79 1dysA1 ALA 155 H -0.20 0.34 -0.47 -0.55 8.40 7.52 1dysA1 ALA 155 HA -0.17 0.04 0.76 -0.75 4.34 4.21 1dysA1 ALA 155 HB3 -0.31 0.02 0.06 -0.04 1.41 1.14 1dysA1 ARG 156 H -0.09 0.38 -0.18 -0.55 8.46 8.02 1dysA1 ARG 156 HA -0.06 -0.01 0.28 -0.75 4.34 3.79 1dysA1 ARG 156 HB2 -0.04 0.13 0.16 -0.04 1.90 2.10 1dysA1 ARG 156 HB3 -0.04 0.06 0.19 -0.04 1.80 1.96 1dysA1 ARG 156 HG2 -0.03 -0.05 -0.19 -0.04 1.67 1.37 1dysA1 ARG 156 HG3 -0.03 -0.05 -0.00 -0.04 1.67 1.55 1dysA1 ARG 156 HD2 -0.02 0.07 0.05 -0.04 3.22 3.28 1dysA1 ARG 156 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 1dysA1 GLY 157 H -0.05 0.21 -0.11 -0.55 8.43 7.93 1dysA1 GLY 157 HA2 -0.03 0.06 0.34 -0.51 4.01 3.86 1dysA1 GLY 157 HA3 -0.03 0.07 0.29 -0.51 4.01 3.82 1dysA1 PRO 158 HA -0.04 0.04 0.40 -0.51 4.44 4.33 1dysA1 PRO 158 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 1dysA1 PRO 158 HB3 -0.06 -0.06 0.08 -0.04 2.02 1.94 1dysA1 PRO 158 HG2 -0.07 0.07 0.06 -0.04 2.03 2.06 1dysA1 PRO 158 HG3 -0.05 0.02 0.04 -0.04 2.03 2.01 1dysA1 PRO 158 HD2 -0.08 0.18 -0.36 -0.04 3.68 3.38 1dysA1 PRO 158 HD3 -0.05 0.07 0.05 -0.04 3.65 3.68 1dysA1 GLN 159 H -0.08 0.67 -0.29 -0.55 8.47 8.23 1dysA1 GLN 159 HA -0.12 -0.05 0.41 -0.75 4.36 3.84 1dysA1 GLN 159 HB2 -0.08 0.17 0.07 -0.04 2.15 2.27 1dysA1 GLN 159 HB3 -0.08 -0.11 0.00 -0.04 2.02 1.78 1dysA1 GLN 159 HG2 -0.14 -0.05 -0.04 -0.04 2.40 2.13 1dysA1 GLN 159 HG3 -0.12 0.09 -0.01 -0.04 2.39 2.31 1dysA1 GLN 159 HE21 -0.05 -0.05 -0.13 -0.04 6.97 6.70 1dysA1 GLN 159 HE22 -0.10 0.46 -0.12 -0.04 7.69 7.90 1dysA1 GLN 160 H -0.04 0.62 -0.07 -0.55 8.47 8.44 1dysA1 GLN 160 HA -0.02 -0.02 0.41 -0.75 4.36 3.98 1dysA1 GLN 160 HB2 -0.02 0.12 0.15 -0.04 2.15 2.37 1dysA1 GLN 160 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.97 1dysA1 GLN 160 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 1dysA1 GLN 160 HG3 -0.03 0.16 0.05 -0.04 2.39 2.54 1dysA1 GLN 160 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1dysA1 GLN 160 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.58 1dysA1 GLU 161 H -0.01 0.47 -0.11 -0.55 8.60 8.40 1dysA1 GLU 161 HA 0.03 0.08 0.42 -0.75 4.29 4.07 1dysA1 GLU 161 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1dysA1 GLU 161 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 1dysA1 GLU 161 HG2 0.02 -0.03 -0.22 -0.04 2.34 2.07 1dysA1 GLU 161 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 1dysA1 ALA 162 H -0.02 0.61 -0.15 -0.55 8.40 8.29 1dysA1 ALA 162 HA 0.15 0.01 0.38 -0.75 4.34 4.13 1dysA1 ALA 162 HB3 -0.27 -0.01 0.09 -0.04 1.41 1.19 1dysA1 ILE 163 H 0.02 0.62 -0.08 -0.55 8.25 8.26 1dysA1 ILE 163 HA 0.13 -0.04 0.45 -0.75 4.18 3.96 1dysA1 ILE 163 HB 0.02 0.13 0.15 -0.04 1.89 2.15 1dysA1 ILE 163 HG12 0.03 -0.12 -0.00 -0.04 1.49 1.37 1dysA1 ILE 163 HG13 -0.02 0.19 0.08 -0.04 1.21 1.42 1dysA1 ILE 163 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1dysA1 ILE 163 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1dysA1 GLY 164 H 0.05 0.64 -0.10 -0.55 8.43 8.48 1dysA1 GLY 164 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1dysA1 GLY 164 HA3 0.04 0.10 0.17 -0.51 4.01 3.81 1dysA1 TYR 165 H 0.19 0.49 -0.35 -0.55 8.29 8.07 1dysA1 TYR 165 HA 0.00 0.08 0.50 -0.75 4.56 4.38 1dysA1 TYR 165 HB2 0.04 0.04 0.10 -0.04 3.06 3.21 1dysA1 TYR 165 HB3 0.10 0.07 0.16 -0.04 2.98 3.27 1dysA1 TYR 165 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.04 1dysA1 TYR 165 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 1dysA1 ALA 166 H 0.17 0.43 -0.16 -0.55 8.40 8.30 1dysA1 ALA 166 HA -0.13 -0.01 0.36 -0.75 4.34 3.80 1dysA1 ALA 166 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1dysA1 ILE 167 H -0.04 0.59 -0.13 -0.55 8.25 8.13 1dysA1 ILE 167 HA -0.11 -0.01 0.27 -0.75 4.18 3.57 1dysA1 ILE 167 HB -0.05 0.14 0.11 -0.04 1.89 2.05 1dysA1 ILE 167 HG12 -0.07 -0.07 -0.06 -0.04 1.49 1.25 1dysA1 ILE 167 HG13 -0.03 0.03 0.01 -0.04 1.21 1.17 1dysA1 ILE 167 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.61 1dysA1 ILE 167 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1dysA1 SER 168 H -0.12 0.61 -0.13 -0.55 8.46 8.28 1dysA1 SER 168 HA -0.12 0.01 0.44 -0.75 4.49 4.06 1dysA1 SER 168 HB2 -0.12 -0.07 0.15 -0.04 3.95 3.87 1dysA1 SER 168 HB3 -0.10 0.14 0.25 -0.04 3.93 4.18 1dysA1 GLN 169 H -0.32 0.43 -0.33 -0.55 8.47 7.70 1dysA1 GLN 169 HA -0.22 0.11 0.78 -0.75 4.36 4.28 1dysA1 GLN 169 HB2 -0.32 0.07 0.04 -0.04 2.15 1.90 1dysA1 GLN 169 HB3 -0.21 -0.09 0.06 -0.04 2.02 1.74 1dysA1 GLN 169 HG2 -0.87 0.06 -0.04 -0.04 2.40 1.52 1dysA1 GLN 169 HG3 -0.67 -0.12 -0.06 -0.04 2.39 1.50 1dysA1 GLN 169 HE21 -0.09 -0.04 -0.00 -0.04 6.97 6.80 1dysA1 GLN 169 HE22 -0.27 0.03 -0.07 -0.04 7.69 7.34 1dysA1 LEU 170 H -0.17 0.48 -0.37 -0.55 8.37 7.76 1dysA1 LEU 170 HA -0.16 0.14 0.81 -0.75 4.35 4.39 1dysA1 LEU 170 HB2 -0.17 0.08 0.07 -0.04 1.64 1.58 1dysA1 LEU 170 HB3 -0.17 -0.10 0.10 -0.04 1.64 1.43 1dysA1 LEU 170 HG -0.21 0.01 -0.33 -0.04 1.64 1.07 1dysA1 LEU 170 HD13 -0.33 -0.05 -0.12 -0.04 0.93 0.40 1dysA1 LEU 170 HD23 -0.14 0.00 -0.13 -0.04 0.89 0.58 1dysA1 GLN 171 H -0.13 0.21 -0.27 -0.55 8.47 7.74 1dysA1 GLN 171 HA -0.13 0.17 0.93 -0.75 4.36 4.58 1dysA1 GLN 171 HB2 -0.09 -0.01 0.16 -0.04 2.15 2.17 1dysA1 GLN 171 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.91 1dysA1 GLN 171 HG2 -0.11 0.14 0.02 -0.04 2.40 2.42 1dysA1 GLN 171 HG3 -0.08 -0.05 0.02 -0.04 2.39 2.24 1dysA1 GLN 171 HE21 -0.10 0.37 0.16 -0.04 6.97 7.35 1dysA1 GLN 171 HE22 -0.11 0.41 -0.05 -0.04 7.69 7.90 1dysA1 ALA 172 H -0.17 0.48 0.20 -0.55 8.40 8.37 1dysA1 ALA 172 HA -0.05 0.09 0.46 -0.75 4.34 4.09 1dysA1 ALA 172 HB3 -0.13 0.03 -0.05 -0.04 1.41 1.22 1dysA1 SER 173 H 0.04 0.16 0.14 -0.55 8.46 8.25 1dysA1 SER 173 HA -0.06 0.16 0.52 -0.75 4.49 4.35 1dysA1 SER 173 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 1dysA1 SER 173 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1dysA1 HIS 174 H 0.07 0.01 -0.30 -0.55 8.41 7.64 1dysA1 HIS 174 HA -0.02 0.20 0.77 -0.75 4.63 4.82 1dysA1 HIS 174 HB2 0.02 0.14 0.10 -0.04 3.26 3.48 1dysA1 HIS 174 HB3 -0.00 0.00 -0.02 -0.04 3.20 3.14 1dysA1 HIS 174 HD2 0.35 0.28 0.04 -0.04 6.97 7.59 1dysA1 HIS 174 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.60 1dysA1 ILE 175 H -0.47 0.32 -0.33 -0.55 8.25 7.21 1dysA1 ILE 175 HA -0.21 0.14 0.95 -0.75 4.18 4.30 1dysA1 ILE 175 HB -0.33 0.04 0.06 -0.04 1.89 1.61 1dysA1 ILE 175 HG12 -0.38 0.02 -0.19 -0.04 1.49 0.90 1dysA1 ILE 175 HG13 -0.99 -0.10 -0.33 -0.04 1.21 -0.25 1dysA1 ILE 175 HG23 -0.17 -0.03 -0.19 -0.04 0.93 0.49 1dysA1 ILE 175 HD13 -0.27 -0.01 -0.24 -0.04 0.88 0.31 1dysA1 HIS 176 H -0.05 0.64 0.24 -0.55 8.41 8.70 1dysA1 HIS 176 HA -0.14 0.15 0.95 -0.75 4.63 4.84 1dysA1 HIS 176 HB2 0.04 -0.06 0.23 -0.04 3.26 3.43 1dysA1 HIS 176 HB3 -0.10 -0.05 0.05 -0.04 3.20 3.05 1dysA1 HIS 176 HD2 -0.08 0.10 -0.11 -0.04 6.97 6.83 1dysA1 HIS 176 HE1 -0.04 0.09 -0.04 -0.04 7.75 7.72 1dysA1 LEU 177 H -0.18 0.22 0.22 -0.55 8.37 8.09 1dysA1 LEU 177 HA -0.02 0.19 0.90 -0.75 4.35 4.66 1dysA1 LEU 177 HB2 -0.17 -0.04 0.27 -0.04 1.64 1.66 1dysA1 LEU 177 HB3 -0.11 -0.04 0.01 -0.04 1.64 1.46 1dysA1 LEU 177 HG -0.15 0.09 -0.05 -0.04 1.64 1.50 1dysA1 LEU 177 HD13 -0.13 0.07 0.04 -0.04 0.93 0.88 1dysA1 LEU 177 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 1dysA1 TYR 178 H 0.13 0.76 0.28 -0.55 8.29 8.91 1dysA1 TYR 178 HA -0.16 0.23 0.54 -0.75 4.56 4.41 1dysA1 TYR 178 HB2 0.05 -0.04 -0.10 -0.04 3.06 2.93 1dysA1 TYR 178 HB3 -0.03 -0.07 -0.45 -0.04 2.98 2.38 1dysA1 TYR 178 HD2 0.04 0.07 -0.26 -0.04 7.15 6.96 1dysA1 TYR 178 HE2 0.15 0.04 -0.28 -0.04 6.85 6.71 1dysA1 LEU 179 H -0.14 0.76 0.31 -0.55 8.37 8.75 1dysA1 LEU 179 HA 0.02 -0.01 0.79 -0.75 4.35 4.40 1dysA1 LEU 179 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 1dysA1 LEU 179 HB3 0.08 0.10 0.18 -0.04 1.64 1.96 1dysA1 LEU 179 HG 0.09 0.04 -0.15 -0.04 1.64 1.58 1dysA1 LEU 179 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 1dysA1 LEU 179 HD23 0.08 0.01 -0.04 -0.04 0.89 0.91 1dysA1 ASP 180 H 0.02 0.50 0.29 -0.55 8.40 8.67 1dysA1 ASP 180 HA 0.04 -0.01 0.45 -0.75 4.63 4.36 1dysA1 ASP 180 HB2 -0.03 0.04 -0.11 -0.04 2.71 2.57 1dysA1 ASP 180 HB3 -0.02 0.13 -0.02 -0.04 2.70 2.74 1dysA1 VAL 181 H 0.06 0.73 0.38 -0.55 8.24 8.86 1dysA1 VAL 181 HA -0.08 0.09 0.64 -0.75 4.13 4.03 1dysA1 VAL 181 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1dysA1 VAL 181 HG13 -0.18 0.07 -0.16 -0.04 0.97 0.65 1dysA1 VAL 181 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 1dysA1 ALA 182 H -0.06 -0.03 -0.03 -0.55 8.40 7.73 1dysA1 ALA 182 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 1dysA1 ALA 182 HB3 -0.36 0.06 0.09 -0.04 1.41 1.15 1dysA1 ASN 183 H -0.01 0.25 0.33 -0.55 8.53 8.55 1dysA1 ASN 183 HA 0.00 0.10 0.73 -0.75 4.76 4.84 1dysA1 ASN 183 HB2 0.02 0.01 0.20 -0.04 2.88 3.07 1dysA1 ASN 183 HB3 0.07 0.03 -0.09 -0.04 2.79 2.76 1dysA1 ASN 183 HD21 0.09 0.14 -0.09 -0.04 7.03 7.14 1dysA1 ASN 183 HD22 0.20 -0.05 -0.12 -0.04 7.74 7.73 1dysA1 GLY 184 H -0.30 0.19 0.12 -0.55 8.43 7.90 1dysA1 GLY 184 HA2 -1.53 0.09 0.23 -0.51 4.01 2.29 1dysA1 GLY 184 HA3 -0.48 0.26 0.33 -0.51 4.01 3.60 1dysA1 GLY 185 H -0.79 0.03 -0.26 -0.55 8.43 6.86 1dysA1 GLY 185 HA2 -3.04 0.15 0.33 -0.51 4.01 0.94 1dysA1 GLY 185 HA3 -2.33 0.04 0.16 -0.51 4.01 1.36 1dysA1 TRP 186 H -0.24 0.18 -0.25 -0.55 7.97 7.11 1dysA1 TRP 186 HA -0.05 0.20 0.79 -0.75 4.62 4.79 1dysA1 TRP 186 HB2 -0.16 -0.07 0.07 -0.04 3.23 3.02 1dysA1 TRP 186 HB3 -0.14 -0.04 0.19 -0.04 3.23 3.20 1dysA1 TRP 186 HD1 0.01 0.07 -0.17 -0.04 7.22 7.10 1dysA1 TRP 186 HE1 -0.01 0.08 -0.08 -0.04 10.20 10.16 1dysA1 TRP 186 HE3 -0.06 -0.05 -0.01 -0.04 7.59 7.43 1dysA1 TRP 186 HZ2 -0.02 0.04 -0.35 -0.04 7.44 7.07 1dysA1 TRP 186 HZ3 -0.06 0.02 -0.03 -0.04 7.13 7.01 1dysA1 TRP 186 HH2 -0.04 -0.01 -0.06 -0.04 7.19 7.03 1dysA1 LEU 187 H -0.10 0.33 0.10 -0.55 8.37 8.16 1dysA1 LEU 187 HA 0.20 0.23 0.78 -0.75 4.35 4.81 1dysA1 LEU 187 HB2 0.08 0.07 -0.02 -0.04 1.64 1.73 1dysA1 LEU 187 HB3 0.08 0.07 0.05 -0.04 1.64 1.81 1dysA1 LEU 187 HG -0.39 -0.18 -0.14 -0.04 1.64 0.90 1dysA1 LEU 187 HD13 -0.24 0.03 -0.20 -0.04 0.93 0.48 1dysA1 LEU 187 HD23 -0.05 0.07 -0.17 -0.04 0.89 0.70 1dysA1 GLY 188 H -0.36 0.28 -0.12 -0.55 8.43 7.68 1dysA1 GLY 188 HA2 0.19 0.12 0.54 -0.51 4.01 4.34 1dysA1 GLY 188 HA3 -0.33 0.05 0.37 -0.51 4.01 3.60 1dysA1 TRP 189 H -0.12 0.09 -0.25 -0.55 7.97 7.14 1dysA1 TRP 189 HA 0.08 0.07 0.50 -0.75 4.62 4.52 1dysA1 TRP 189 HB2 0.04 -0.03 -0.13 -0.04 3.23 3.07 1dysA1 TRP 189 HB3 0.05 -0.04 0.01 -0.04 3.23 3.21 1dysA1 TRP 189 HD1 -0.02 0.15 -0.21 -0.04 7.22 7.10 1dysA1 TRP 189 HE1 -0.18 0.43 0.07 -0.04 10.20 10.49 1dysA1 TRP 189 HE3 0.11 -0.02 -0.02 -0.04 7.59 7.62 1dysA1 TRP 189 HZ2 0.32 -0.05 0.02 -0.04 7.44 7.70 1dysA1 TRP 189 HZ3 0.16 0.10 -0.30 -0.04 7.13 7.05 1dysA1 TRP 189 HH2 0.33 0.20 -0.01 -0.04 7.19 7.67 1dysA1 ALA 190 H 0.34 0.21 0.22 -0.55 8.40 8.62 1dysA1 ALA 190 HA 0.13 0.11 0.43 -0.75 4.34 4.26 1dysA1 ALA 190 HB3 0.14 0.02 0.16 -0.04 1.41 1.69 1dysA1 ASP 191 H 0.17 0.10 -0.09 -0.55 8.40 8.04 1dysA1 ASP 191 HA 0.08 0.12 0.50 -0.75 4.63 4.57 1dysA1 ASP 191 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 1dysA1 ASP 191 HB3 0.06 -0.02 0.09 -0.04 2.70 2.79 1dysA1 LYS 192 H 0.19 0.37 -0.70 -0.55 8.42 7.73 1dysA1 LYS 192 HA 0.10 0.22 1.01 -0.75 4.32 4.90 1dysA1 LYS 192 HB2 0.24 0.06 -0.23 -0.04 1.87 1.90 1dysA1 LYS 192 HB3 0.16 -0.04 0.05 -0.04 1.79 1.92 1dysA1 LYS 192 HG2 0.22 -0.14 -0.26 -0.04 1.46 1.24 1dysA1 LYS 192 HG3 0.37 0.15 -0.00 -0.04 1.46 1.94 1dysA1 LYS 192 HD2 0.21 0.02 -0.03 -0.04 1.69 1.84 1dysA1 LYS 192 HD3 0.13 -0.02 0.02 -0.04 1.68 1.77 1dysA1 LYS 192 HE2 0.08 0.04 -0.05 -0.04 2.99 3.02 1dysA1 LYS 192 HE3 0.08 0.12 -0.20 -0.04 2.99 2.95 1dysA1 LEU 193 H 0.11 0.34 -0.00 -0.55 8.37 8.27 1dysA1 LEU 193 HA 0.07 0.12 0.39 -0.75 4.35 4.18 1dysA1 LEU 193 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 1dysA1 LEU 193 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 1dysA1 LEU 193 HG 0.11 0.23 -0.06 -0.04 1.64 1.88 1dysA1 LEU 193 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 1dysA1 LEU 193 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 1dysA1 GLU 194 H 0.05 0.17 -0.16 -0.55 8.60 8.11 1dysA1 GLU 194 HA 0.01 0.13 0.67 -0.75 4.29 4.34 1dysA1 GLU 194 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1dysA1 GLU 194 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 1dysA1 GLU 194 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1dysA1 GLU 194 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1dysA1 PRO 195 HA 0.01 0.02 0.32 -0.51 4.44 4.28 1dysA1 PRO 195 HB2 0.04 0.07 0.04 -0.04 2.28 2.39 1dysA1 PRO 195 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 1dysA1 PRO 195 HG2 0.05 0.27 0.16 -0.04 2.03 2.46 1dysA1 PRO 195 HG3 0.03 -0.00 0.06 -0.04 2.03 2.07 1dysA1 PRO 195 HD2 0.05 -0.01 -0.56 -0.04 3.68 3.12 1dysA1 PRO 195 HD3 0.04 0.05 0.00 -0.04 3.65 3.70 1dysA1 THR 196 H 0.01 0.47 -0.45 -0.55 8.28 7.77 1dysA1 THR 196 HA -0.04 -0.03 0.42 -0.75 4.39 3.98 1dysA1 THR 196 HB -0.02 0.18 0.13 -0.04 4.32 4.56 1dysA1 THR 196 HG23 -0.09 -0.04 -0.09 -0.04 1.22 0.96 1dysA1 ALA 197 H -0.03 0.49 -0.06 -0.55 8.40 8.26 1dysA1 ALA 197 HA -0.08 0.00 0.44 -0.75 4.34 3.95 1dysA1 ALA 197 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1dysA1 GLN 198 H -0.01 0.62 -0.22 -0.55 8.47 8.32 1dysA1 GLN 198 HA 0.00 0.04 0.43 -0.75 4.36 4.08 1dysA1 GLN 198 HB2 0.00 0.01 0.02 -0.04 2.15 2.15 1dysA1 GLN 198 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 1dysA1 GLN 198 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.31 1dysA1 GLN 198 HG3 0.00 -0.04 -0.18 -0.04 2.39 2.13 1dysA1 GLN 198 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1dysA1 GLN 198 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 1dysA1 GLU 199 H -0.02 0.49 -0.16 -0.55 8.60 8.37 1dysA1 GLU 199 HA -0.01 -0.00 0.46 -0.75 4.29 3.98 1dysA1 GLU 199 HB2 -0.03 0.20 0.18 -0.04 2.09 2.41 1dysA1 GLU 199 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 1dysA1 GLU 199 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1dysA1 GLU 199 HG3 -0.03 -0.08 -0.03 -0.04 2.34 2.16 1dysA1 VAL 200 H -0.02 0.52 -0.13 -0.55 8.24 8.06 1dysA1 VAL 200 HA 0.03 -0.05 0.50 -0.75 4.13 3.85 1dysA1 VAL 200 HB 0.01 0.17 0.13 -0.04 2.12 2.39 1dysA1 VAL 200 HG13 0.22 -0.00 -0.12 -0.04 0.97 1.03 1dysA1 VAL 200 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.87 1dysA1 ALA 201 H 0.01 0.58 -0.14 -0.55 8.40 8.30 1dysA1 ALA 201 HA 0.02 0.06 0.42 -0.75 4.34 4.09 1dysA1 ALA 201 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1dysA1 THR 202 H 0.00 0.65 -0.09 -0.55 8.28 8.29 1dysA1 THR 202 HA 0.00 0.01 0.47 -0.75 4.39 4.12 1dysA1 THR 202 HB -0.00 0.09 0.15 -0.04 4.32 4.52 1dysA1 THR 202 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 1dysA1 ILE 203 H 0.00 0.61 -0.09 -0.55 8.25 8.23 1dysA1 ILE 203 HA 0.00 -0.02 0.52 -0.75 4.18 3.94 1dysA1 ILE 203 HB 0.01 0.12 0.14 -0.04 1.89 2.12 1dysA1 ILE 203 HG12 -0.00 -0.06 0.09 -0.04 1.49 1.47 1dysA1 ILE 203 HG13 -0.00 0.03 0.07 -0.04 1.21 1.27 1dysA1 ILE 203 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1dysA1 ILE 203 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1dysA1 LEU 204 H 0.01 0.63 -0.15 -0.55 8.37 8.31 1dysA1 LEU 204 HA -0.01 -0.02 0.46 -0.75 4.35 4.03 1dysA1 LEU 204 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 1dysA1 LEU 204 HB3 -0.01 0.08 0.00 -0.04 1.64 1.67 1dysA1 LEU 204 HG 0.02 0.02 0.02 -0.04 1.64 1.66 1dysA1 LEU 204 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1dysA1 LEU 204 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.69 1dysA1 GLN 205 H 0.00 0.50 -0.15 -0.55 8.47 8.28 1dysA1 GLN 205 HA -0.00 0.08 0.37 -0.75 4.36 4.06 1dysA1 GLN 205 HB2 0.00 0.09 0.13 -0.04 2.15 2.33 1dysA1 GLN 205 HB3 0.00 -0.10 0.00 -0.04 2.02 1.89 1dysA1 GLN 205 HG2 0.00 -0.03 0.03 -0.04 2.40 2.35 1dysA1 GLN 205 HG3 0.00 0.38 0.12 -0.04 2.39 2.85 1dysA1 GLN 205 HE21 0.00 -0.08 -0.05 -0.04 6.97 6.80 1dysA1 GLN 205 HE22 0.00 0.05 -0.23 -0.04 7.69 7.47 1dysA1 LYS 206 H 0.00 0.39 -0.23 -0.55 8.42 8.03 1dysA1 LYS 206 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 1dysA1 LYS 206 HB2 0.01 0.12 0.11 -0.04 1.87 2.08 1dysA1 LYS 206 HB3 0.02 -0.11 0.04 -0.04 1.79 1.70 1dysA1 LYS 206 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1dysA1 LYS 206 HG3 0.00 0.44 0.12 -0.04 1.46 1.98 1dysA1 LYS 206 HD2 0.00 -0.06 -0.21 -0.04 1.69 1.38 1dysA1 LYS 206 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 1dysA1 LYS 206 HE2 -0.00 0.03 -0.13 -0.04 2.99 2.85 1dysA1 LYS 206 HE3 -0.00 -0.08 -0.05 -0.04 2.99 2.82 1dysA1 ALA 207 H -0.00 0.36 -0.24 -0.55 8.40 7.97 1dysA1 ALA 207 HA -0.01 0.04 0.36 -0.75 4.34 3.98 1dysA1 ALA 207 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 1dysA1 GLY 208 H -0.01 0.41 -0.37 -0.55 8.43 7.91 1dysA1 GLY 208 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1dysA1 GLY 208 HA3 -0.02 0.08 0.88 -0.51 4.01 4.44 1dysA1 ASN 209 H -0.01 0.06 0.17 -0.55 8.53 8.20 1dysA1 ASN 209 HA -0.01 0.18 0.57 -0.75 4.76 4.75 1dysA1 ASN 209 HB2 -0.01 -0.07 0.17 -0.04 2.88 2.93 1dysA1 ASN 209 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1dysA1 ASN 209 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 1dysA1 ASN 209 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.72 1dysA1 ASN 210 H -0.02 0.03 0.02 -0.55 8.53 8.01 1dysA1 ASN 210 HA -0.02 0.16 0.43 -0.75 4.76 4.57 1dysA1 ASN 210 HB2 -0.03 0.01 0.09 -0.04 2.88 2.92 1dysA1 ASN 210 HB3 -0.02 -0.09 0.09 -0.04 2.79 2.72 1dysA1 ASN 210 HD21 -0.04 0.01 -0.08 -0.04 7.03 6.88 1dysA1 ASN 210 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1dysA1 ALA 211 H -0.03 0.00 -0.64 -0.55 8.40 7.18 1dysA1 ALA 211 HA -0.06 0.00 0.37 -0.75 4.34 3.90 1dysA1 ALA 211 HB3 -0.05 0.08 -0.22 -0.04 1.41 1.18 1dysA1 LYS 212 H -0.08 0.20 0.20 -0.55 8.42 8.18 1dysA1 LYS 212 HA -0.07 0.27 0.93 -0.75 4.32 4.71 1dysA1 LYS 212 HB2 -0.09 0.06 -0.02 -0.04 1.87 1.78 1dysA1 LYS 212 HB3 -0.06 0.08 0.05 -0.04 1.79 1.82 1dysA1 LYS 212 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.29 1dysA1 LYS 212 HG3 -0.06 -0.02 -0.06 -0.04 1.46 1.27 1dysA1 LYS 212 HD2 -0.05 0.15 -0.39 -0.04 1.69 1.36 1dysA1 LYS 212 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.56 1dysA1 LYS 212 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1dysA1 LYS 212 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1dysA1 ILE 213 H -0.12 0.28 0.22 -0.55 8.25 8.08 1dysA1 ILE 213 HA -0.18 0.15 0.92 -0.75 4.18 4.32 1dysA1 ILE 213 HB -0.28 0.02 0.14 -0.04 1.89 1.73 1dysA1 ILE 213 HG12 -0.16 0.02 0.04 -0.04 1.49 1.34 1dysA1 ILE 213 HG13 -0.38 -0.02 -0.23 -0.04 1.21 0.55 1dysA1 ILE 213 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.61 1dysA1 ILE 213 HD13 -0.19 0.01 -0.02 -0.04 0.88 0.64 1dysA1 ARG 214 H -0.36 0.41 0.36 -0.55 8.46 8.31 1dysA1 ARG 214 HA -0.20 0.17 0.78 -0.75 4.34 4.34 1dysA1 ARG 214 HB2 -0.22 0.04 0.13 -0.04 1.90 1.82 1dysA1 ARG 214 HB3 -0.78 0.04 0.06 -0.04 1.80 1.08 1dysA1 ARG 214 HG2 -0.18 -0.05 -0.06 -0.04 1.67 1.34 1dysA1 ARG 214 HG3 -0.26 -0.05 -0.29 -0.04 1.67 1.03 1dysA1 ARG 214 HD2 -0.08 -0.02 0.19 -0.04 3.22 3.27 1dysA1 ARG 214 HD3 -0.04 0.12 0.09 -0.04 3.22 3.35 1dysA1 GLY 215 H -0.55 0.31 0.20 -0.55 8.43 7.83 1dysA1 GLY 215 HA2 -1.07 -0.00 0.14 -0.51 4.01 2.56 1dysA1 GLY 215 HA3 -0.43 0.33 0.64 -0.51 4.01 4.03 1dysA1 PHE 216 H -0.30 0.81 0.34 -0.55 8.34 8.64 1dysA1 PHE 216 HA -0.12 0.14 1.00 -0.75 4.62 4.89 1dysA1 PHE 216 HB2 -1.62 -0.05 -0.18 -0.04 3.15 1.27 1dysA1 PHE 216 HB3 -0.43 0.01 0.03 -0.04 3.06 2.63 1dysA1 PHE 216 HD2 -0.37 0.09 -0.21 -0.04 7.28 6.75 1dysA1 PHE 216 HE2 -0.06 0.11 -0.21 -0.04 7.38 7.17 1dysA1 PHE 216 HZ -0.05 0.10 -0.15 -0.04 7.32 7.17 1dysA1 SER 217 H 0.06 0.32 -0.01 -0.55 8.46 8.28 1dysA1 SER 217 HA 0.04 0.39 1.06 -0.75 4.49 5.23 1dysA1 SER 217 HB2 -0.06 -0.03 0.02 -0.04 3.95 3.83 1dysA1 SER 217 HB3 -0.03 0.07 -0.14 -0.04 3.93 3.79 1dysA1 SER 218 H 0.15 0.49 0.37 -0.55 8.46 8.92 1dysA1 SER 218 HA 0.18 0.18 0.67 -0.75 4.49 4.76 1dysA1 SER 218 HB2 0.44 0.00 0.03 -0.04 3.95 4.38 1dysA1 SER 218 HB3 0.58 0.11 -0.31 -0.04 3.93 4.26 1dysA1 ASN 219 H 0.13 0.57 0.40 -0.55 8.53 9.08 1dysA1 ASN 219 HA 0.10 -0.03 0.37 -0.75 4.76 4.44 1dysA1 ASN 219 HB2 0.15 -0.06 -0.19 -0.04 2.88 2.73 1dysA1 ASN 219 HB3 0.10 0.20 0.27 -0.04 2.79 3.31 1dysA1 ASN 219 HD21 0.11 0.15 -0.08 -0.04 7.03 7.17 1dysA1 ASN 219 HD22 0.09 0.60 0.12 -0.04 7.74 8.51 1dysA1 VAL 220 H 0.05 0.07 -0.37 -0.55 8.24 7.45 1dysA1 VAL 220 HA 0.03 -0.02 0.49 -0.75 4.13 3.88 1dysA1 VAL 220 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 1dysA1 VAL 220 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 1dysA1 VAL 220 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.72 1dysA1 SER 221 H 0.05 0.01 0.25 -0.55 8.46 8.22 1dysA1 SER 221 HA -0.07 -0.01 0.35 -0.75 4.49 4.01 1dysA1 SER 221 HB2 0.06 0.12 0.10 -0.04 3.95 4.19 1dysA1 SER 221 HB3 -0.01 0.04 0.16 -0.04 3.93 4.07 1dysA1 ASN 222 H -0.04 0.41 -0.54 -0.55 8.53 7.80 1dysA1 ASN 222 HA -0.13 0.23 0.60 -0.75 4.76 4.71 1dysA1 ASN 222 HB2 0.09 -0.03 -0.15 -0.04 2.88 2.75 1dysA1 ASN 222 HB3 0.11 -0.11 0.14 -0.04 2.79 2.89 1dysA1 ASN 222 HD21 0.24 0.16 -0.06 -0.04 7.03 7.33 1dysA1 ASN 222 HD22 0.18 -0.04 -0.11 -0.04 7.74 7.73 1dysA1 TYR 223 H 0.28 0.03 0.13 -0.55 8.29 8.19 1dysA1 TYR 223 HA 0.08 0.57 0.74 -0.75 4.56 5.20 1dysA1 TYR 223 HB2 0.14 0.02 -0.06 -0.04 3.06 3.11 1dysA1 TYR 223 HB3 0.08 -0.14 0.02 -0.04 2.98 2.90 1dysA1 TYR 223 HD2 0.11 -0.01 -0.22 -0.04 7.15 6.99 1dysA1 TYR 223 HE2 0.15 0.08 -0.12 -0.04 6.85 6.93 1dysA1 ASN 224 H 0.23 -0.09 0.10 -0.55 8.53 8.23 1dysA1 ASN 224 HA 0.23 0.15 0.49 -0.75 4.76 4.87 1dysA1 ASN 224 HB2 0.21 -0.07 0.10 -0.04 2.88 3.08 1dysA1 ASN 224 HB3 0.25 0.13 0.09 -0.04 2.79 3.21 1dysA1 ASN 224 HD21 0.18 -0.12 0.03 -0.04 7.03 7.08 1dysA1 ASN 224 HD22 0.17 -0.11 0.07 -0.04 7.74 7.83 1dysA1 PRO 225 HA 0.13 0.14 0.68 -0.51 4.44 4.88 1dysA1 PRO 225 HB2 0.05 -0.05 -0.15 -0.04 2.28 2.10 1dysA1 PRO 225 HB3 0.06 0.15 0.09 -0.04 2.02 2.27 1dysA1 PRO 225 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1dysA1 PRO 225 HG3 -0.01 0.11 0.07 -0.04 2.03 2.15 1dysA1 PRO 225 HD2 0.10 0.03 0.27 -0.04 3.68 4.04 1dysA1 PRO 225 HD3 0.08 0.20 0.26 -0.04 3.65 4.15 1dysA1 TYR 226 H 0.23 0.21 0.14 -0.55 8.29 8.32 1dysA1 TYR 226 HA 0.06 -0.03 0.53 -0.75 4.56 4.36 1dysA1 TYR 226 HB2 0.06 0.08 0.09 -0.04 3.06 3.26 1dysA1 TYR 226 HB3 0.06 0.02 0.18 -0.04 2.98 3.19 1dysA1 TYR 226 HD2 0.04 -0.02 -0.07 -0.04 7.15 7.06 1dysA1 TYR 226 HE2 0.01 0.09 -0.09 -0.04 6.85 6.82 1dysA1 SER 227 H 0.12 0.23 -0.01 -0.55 8.46 8.26 1dysA1 SER 227 HA -0.16 0.08 0.92 -0.75 4.49 4.57 1dysA1 SER 227 HB2 -0.37 0.03 -0.24 -0.04 3.95 3.33 1dysA1 SER 227 HB3 0.06 0.02 0.06 -0.04 3.93 4.03 1dysA1 THR 228 H -0.06 0.27 0.09 -0.55 8.28 8.04 1dysA1 THR 228 HA -0.01 0.14 0.48 -0.75 4.39 4.25 1dysA1 THR 228 HB -0.00 0.15 -0.00 -0.04 4.32 4.42 1dysA1 THR 228 HG23 -0.05 0.02 -0.21 -0.04 1.22 0.93 1dysA1 SER 229 H -0.03 0.19 0.10 -0.55 8.46 8.17 1dysA1 SER 229 HA -0.04 0.19 0.73 -0.75 4.49 4.62 1dysA1 SER 229 HB2 -0.03 0.04 0.12 -0.04 3.95 4.04 1dysA1 SER 229 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1dysA1 ASN 230 H -0.05 -0.04 -0.29 -0.55 8.53 7.60 1dysA1 ASN 230 HA -0.07 0.26 0.80 -0.75 4.76 5.00 1dysA1 ASN 230 HB2 -0.06 -0.02 0.18 -0.04 2.88 2.93 1dysA1 ASN 230 HB3 -0.06 0.05 0.08 -0.04 2.79 2.81 1dysA1 ASN 230 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.97 1dysA1 ASN 230 HD22 -0.03 0.02 0.02 -0.04 7.74 7.70 1dysA1 PRO 231 HA -0.17 0.06 0.45 -0.51 4.44 4.27 1dysA1 PRO 231 HB2 -0.28 0.06 -0.03 -0.04 2.28 1.98 1dysA1 PRO 231 HB3 -0.16 0.11 0.04 -0.04 2.02 1.97 1dysA1 PRO 231 HG2 -0.14 0.02 -0.08 -0.04 2.03 1.79 1dysA1 PRO 231 HG3 -0.11 0.02 -0.06 -0.04 2.03 1.84 1dysA1 PRO 231 HD2 -0.09 0.18 -0.15 -0.04 3.68 3.58 1dysA1 PRO 231 HD3 -0.08 0.14 -0.36 -0.04 3.65 3.31 1dysA1 PRO 232 HA -0.34 0.12 0.40 -0.51 4.44 4.10 1dysA1 PRO 232 HB2 -1.74 -0.11 -0.01 -0.04 2.28 0.38 1dysA1 PRO 232 HB3 -0.87 0.05 0.08 -0.04 2.02 1.24 1dysA1 PRO 232 HG2 -0.43 0.03 0.06 -0.04 2.03 1.64 1dysA1 PRO 232 HG3 -0.30 0.06 0.08 -0.04 2.03 1.84 1dysA1 PRO 232 HD2 -0.44 0.13 0.21 -0.04 3.68 3.54 1dysA1 PRO 232 HD3 -0.23 0.17 0.25 -0.04 3.65 3.79 1dysA1 PRO 233 HA -0.14 0.13 0.38 -0.51 4.44 4.31 1dysA1 PRO 233 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.21 1dysA1 PRO 233 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 1dysA1 PRO 233 HG2 -0.09 0.04 0.11 -0.04 2.03 2.06 1dysA1 PRO 233 HG3 -0.09 0.07 0.11 -0.04 2.03 2.08 1dysA1 PRO 233 HD2 -0.28 0.07 0.24 -0.04 3.68 3.66 1dysA1 PRO 233 HD3 -0.19 0.21 0.20 -0.04 3.65 3.83 1dysA1 TYR 234 H -0.42 0.11 -0.29 -0.55 8.29 7.13 1dysA1 TYR 234 HA 0.04 0.12 0.45 -0.75 4.56 4.41 1dysA1 TYR 234 HB2 0.10 -0.08 0.10 -0.04 3.06 3.14 1dysA1 TYR 234 HB3 -0.01 0.11 0.02 -0.04 2.98 3.06 1dysA1 TYR 234 HD2 -0.37 0.10 -0.42 -0.04 7.15 6.41 1dysA1 TYR 234 HE2 -1.07 0.07 -0.16 -0.04 6.85 5.65 1dysA1 THR 235 H -0.42 0.49 -0.49 -0.55 8.28 7.30 1dysA1 THR 235 HA -0.24 0.08 0.55 -0.75 4.39 4.02 1dysA1 THR 235 HB -0.43 -0.09 0.08 -0.04 4.32 3.83 1dysA1 THR 235 HG23 -1.35 -0.00 -0.03 -0.04 1.22 -0.20 1dysA1 SER 236 H 0.02 0.45 -0.31 -0.55 8.46 8.07 1dysA1 SER 236 HA 0.03 -0.01 0.42 -0.75 4.49 4.17 1dysA1 SER 236 HB2 0.05 0.28 0.22 -0.04 3.95 4.47 1dysA1 SER 236 HB3 0.08 -0.05 0.01 -0.04 3.93 3.93 1dysA1 GLY 237 H 0.10 0.14 0.17 -0.55 8.43 8.29 1dysA1 GLY 237 HA2 0.15 -0.03 0.32 -0.51 4.01 3.94 1dysA1 GLY 237 HA3 0.26 0.11 0.50 -0.51 4.01 4.37 1dysA1 SER 238 H 0.13 0.58 -0.25 -0.55 8.46 8.37 1dysA1 SER 238 HA 0.16 0.11 0.86 -0.75 4.49 4.86 1dysA1 SER 238 HB2 -1.16 0.00 -0.11 -0.04 3.95 2.65 1dysA1 SER 238 HB3 -0.12 0.22 -0.02 -0.04 3.93 3.97 1dysA1 PRO 239 HA 0.02 0.11 0.46 -0.51 4.44 4.53 1dysA1 PRO 239 HB2 0.03 0.04 0.08 -0.04 2.28 2.39 1dysA1 PRO 239 HB3 0.05 -0.00 0.11 -0.04 2.02 2.14 1dysA1 PRO 239 HG2 0.04 0.33 0.06 -0.04 2.03 2.42 1dysA1 PRO 239 HG3 0.09 -0.05 0.07 -0.04 2.03 2.10 1dysA1 PRO 239 HD2 0.00 0.07 0.25 -0.04 3.68 3.97 1dysA1 PRO 239 HD3 0.16 0.15 0.32 -0.04 3.65 4.25 1dysA1 SER 240 H -0.06 0.06 -0.53 -0.55 8.46 7.38 1dysA1 SER 240 HA 0.03 0.13 0.75 -0.75 4.49 4.65 1dysA1 SER 240 HB2 -0.13 -0.00 0.03 -0.04 3.95 3.81 1dysA1 SER 240 HB3 0.05 -0.16 0.15 -0.04 3.93 3.94 1dysA1 PRO 241 HA 0.02 0.07 0.44 -0.51 4.44 4.47 1dysA1 PRO 241 HB2 -0.13 -0.02 0.04 -0.04 2.28 2.14 1dysA1 PRO 241 HB3 -0.10 0.15 0.03 -0.04 2.02 2.06 1dysA1 PRO 241 HG2 -0.05 -0.03 -0.04 -0.04 2.03 1.87 1dysA1 PRO 241 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.02 1dysA1 PRO 241 HD2 -0.01 0.13 -0.04 -0.04 3.68 3.72 1dysA1 PRO 241 HD3 -0.01 0.24 -0.50 -0.04 3.65 3.34 1dysA1 ASP 242 H 0.02 0.18 -0.18 -0.55 8.40 7.87 1dysA1 ASP 242 HA 0.06 0.19 0.47 -0.75 4.63 4.59 1dysA1 ASP 242 HB2 -0.04 0.18 -0.13 -0.04 2.71 2.68 1dysA1 ASP 242 HB3 -0.04 0.11 -0.03 -0.04 2.70 2.71 1dysA1 GLU 243 H 0.05 0.70 0.27 -0.55 8.60 9.08 1dysA1 GLU 243 HA 0.14 -0.02 0.62 -0.75 4.29 4.27 1dysA1 GLU 243 HB2 0.19 0.09 0.06 -0.04 2.09 2.39 1dysA1 GLU 243 HB3 0.19 -0.02 -0.00 -0.04 1.99 2.11 1dysA1 GLU 243 HG2 0.16 0.07 -0.06 -0.04 2.34 2.46 1dysA1 GLU 243 HG3 0.17 0.13 -0.10 -0.04 2.34 2.50 1dysA1 SER 244 H -0.31 0.69 0.10 -0.55 8.46 8.40 1dysA1 SER 244 HA -0.24 0.07 0.43 -0.75 4.49 3.99 1dysA1 SER 244 HB2 -1.36 0.03 -0.01 -0.04 3.95 2.57 1dysA1 SER 244 HB3 -0.40 -0.03 0.09 -0.04 3.93 3.55 1dysA1 ARG 245 H -0.11 0.09 -0.25 -0.55 8.46 7.64 1dysA1 ARG 245 HA -0.08 0.09 0.46 -0.75 4.34 4.06 1dysA1 ARG 245 HB2 -0.03 -0.10 0.14 -0.04 1.90 1.87 1dysA1 ARG 245 HB3 -0.02 0.21 0.17 -0.04 1.80 2.11 1dysA1 ARG 245 HG2 -0.05 0.03 0.03 -0.04 1.67 1.64 1dysA1 ARG 245 HG3 -0.08 -0.09 -0.03 -0.04 1.67 1.43 1dysA1 ARG 245 HD2 -0.03 0.12 0.05 -0.04 3.22 3.32 1dysA1 ARG 245 HD3 -0.04 0.01 0.01 -0.04 3.22 3.17 1dysA1 TYR 246 H 0.05 0.34 -0.21 -0.55 8.29 7.91 1dysA1 TYR 246 HA -0.10 0.07 0.40 -0.75 4.56 4.16 1dysA1 TYR 246 HB2 -0.05 0.06 0.14 -0.04 3.06 3.17 1dysA1 TYR 246 HB3 -0.11 0.04 0.18 -0.04 2.98 3.06 1dysA1 TYR 246 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 1dysA1 TYR 246 HE2 0.04 0.12 -0.34 -0.04 6.85 6.63 1dysA1 ALA 247 H -0.30 0.61 -0.19 -0.55 8.40 7.97 1dysA1 ALA 247 HA -1.91 -0.00 0.29 -0.75 4.34 1.97 1dysA1 ALA 247 HB3 -0.59 0.04 -0.00 -0.04 1.41 0.82 1dysA1 THR 248 H -0.19 0.43 -0.16 -0.55 8.28 7.81 1dysA1 THR 248 HA -0.06 0.03 0.48 -0.75 4.39 4.09 1dysA1 THR 248 HB -0.07 0.08 0.15 -0.04 4.32 4.44 1dysA1 THR 248 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 1dysA1 ASN 249 H -0.12 0.51 -0.22 -0.55 8.53 8.14 1dysA1 ASN 249 HA -0.03 -0.00 0.33 -0.75 4.76 4.31 1dysA1 ASN 249 HB2 -0.03 0.11 0.18 -0.04 2.88 3.09 1dysA1 ASN 249 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.70 1dysA1 ASN 249 HD21 0.01 0.31 -0.15 -0.04 7.03 7.16 1dysA1 ASN 249 HD22 0.05 -0.10 -0.29 -0.04 7.74 7.36 1dysA1 ILE 250 H -0.27 0.61 0.01 -0.55 8.25 8.05 1dysA1 ILE 250 HA -0.10 0.03 0.52 -0.75 4.18 3.88 1dysA1 ILE 250 HB -0.11 0.06 0.08 -0.04 1.89 1.88 1dysA1 ILE 250 HG12 -0.53 0.06 0.02 -0.04 1.49 0.99 1dysA1 ILE 250 HG13 -0.58 -0.08 -0.08 -0.04 1.21 0.43 1dysA1 ILE 250 HG23 -0.29 -0.00 -0.17 -0.04 0.93 0.44 1dysA1 ILE 250 HD13 -0.06 0.01 -0.01 -0.04 0.88 0.77 1dysA1 ALA 251 H -0.02 0.68 -0.10 -0.55 8.40 8.41 1dysA1 ALA 251 HA 0.17 0.04 0.38 -0.75 4.34 4.18 1dysA1 ALA 251 HB3 0.13 0.03 0.19 -0.04 1.41 1.71 1dysA1 ASN 252 H 0.00 0.54 -0.26 -0.55 8.53 8.27 1dysA1 ASN 252 HA 0.03 -0.01 0.43 -0.75 4.76 4.45 1dysA1 ASN 252 HB2 -0.00 0.12 0.19 -0.04 2.88 3.15 1dysA1 ASN 252 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 1dysA1 ASN 252 HD21 0.00 -0.08 -0.02 -0.04 7.03 6.89 1dysA1 ASN 252 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.64 1dysA1 ALA 253 H -0.00 0.47 -0.08 -0.55 8.40 8.24 1dysA1 ALA 253 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1dysA1 ALA 253 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1dysA1 MET 254 H 0.02 0.64 -0.08 -0.55 8.47 8.50 1dysA1 MET 254 HA 0.03 -0.02 0.44 -0.75 4.52 4.22 1dysA1 MET 254 HB2 0.12 0.07 0.05 -0.04 2.15 2.35 1dysA1 MET 254 HB3 0.14 0.09 -0.21 -0.04 2.03 2.02 1dysA1 MET 254 HG2 -0.06 0.10 0.02 -0.04 2.63 2.66 1dysA1 MET 254 HG3 0.05 -0.01 -0.08 -0.04 2.56 2.48 1dysA1 MET 254 HE3 -0.52 -0.03 -0.10 -0.04 2.10 1.40 1dysA1 ARG 255 H 0.05 0.56 -0.13 -0.55 8.46 8.39 1dysA1 ARG 255 HA 0.04 0.09 0.51 -0.75 4.34 4.23 1dysA1 ARG 255 HB2 0.05 0.07 0.13 -0.04 1.90 2.11 1dysA1 ARG 255 HB3 0.03 0.12 0.21 -0.04 1.80 2.12 1dysA1 ARG 255 HG2 0.03 -0.02 -0.21 -0.04 1.67 1.43 1dysA1 ARG 255 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 1dysA1 ARG 255 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1dysA1 ARG 255 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.12 1dysA1 GLN 256 H 0.03 0.43 -0.22 -0.55 8.47 8.16 1dysA1 GLN 256 HA 0.02 0.02 0.40 -0.75 4.36 4.04 1dysA1 GLN 256 HB2 0.02 0.18 0.10 -0.04 2.15 2.41 1dysA1 GLN 256 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 1dysA1 GLN 256 HG2 0.02 0.15 0.07 -0.04 2.40 2.60 1dysA1 GLN 256 HG3 0.02 -0.08 0.03 -0.04 2.39 2.32 1dysA1 GLN 256 HE21 0.01 -0.03 0.03 -0.04 6.97 6.95 1dysA1 GLN 256 HE22 0.01 -0.00 0.09 -0.04 7.69 7.75 1dysA1 ARG 257 H 0.03 0.34 -0.54 -0.55 8.46 7.73 1dysA1 ARG 257 HA 0.02 0.12 0.87 -0.75 4.34 4.59 1dysA1 ARG 257 HB2 0.02 0.07 0.05 -0.04 1.90 2.00 1dysA1 ARG 257 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 1dysA1 ARG 257 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 1dysA1 ARG 257 HG3 0.01 0.06 -0.12 -0.04 1.67 1.58 1dysA1 ARG 257 HD2 0.01 0.06 -0.08 -0.04 3.22 3.17 1dysA1 ARG 257 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.10 1dysA1 GLY 258 H 0.03 0.28 -0.36 -0.55 8.43 7.83 1dysA1 GLY 258 HA2 0.02 0.06 0.36 -0.51 4.01 3.95 1dysA1 GLY 258 HA3 0.02 -0.06 0.34 -0.51 4.01 3.80 1dysA1 LEU 259 H 0.05 0.59 -0.01 -0.55 8.37 8.44 1dysA1 LEU 259 HA 0.03 0.15 0.77 -0.75 4.35 4.54 1dysA1 LEU 259 HB2 0.09 -0.04 0.00 -0.04 1.64 1.65 1dysA1 LEU 259 HB3 0.10 -0.03 0.06 -0.04 1.64 1.72 1dysA1 LEU 259 HG 0.03 0.10 -0.32 -0.04 1.64 1.41 1dysA1 LEU 259 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.85 1dysA1 LEU 259 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1dysA1 PRO 260 HA 0.01 0.06 0.39 -0.51 4.44 4.39 1dysA1 PRO 260 HB2 -0.30 -0.07 -0.24 -0.04 2.28 1.63 1dysA1 PRO 260 HB3 -0.13 0.17 0.04 -0.04 2.02 2.06 1dysA1 PRO 260 HG2 -0.15 -0.06 -0.03 -0.04 2.03 1.75 1dysA1 PRO 260 HG3 -0.11 0.09 0.07 -0.04 2.03 2.04 1dysA1 PRO 260 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 1dysA1 PRO 260 HD3 -0.01 0.21 0.18 -0.04 3.65 4.00 1dysA1 THR 261 H 0.04 0.11 0.23 -0.55 8.28 8.11 1dysA1 THR 261 HA 0.35 0.20 0.95 -0.75 4.39 5.14 1dysA1 THR 261 HB 0.16 -0.09 0.08 -0.04 4.32 4.42 1dysA1 THR 261 HG23 0.10 0.06 -0.09 -0.04 1.22 1.25 1dysA1 GLN 262 H 0.01 0.22 0.28 -0.55 8.47 8.43 1dysA1 GLN 262 HA 0.25 0.27 0.54 -0.75 4.36 4.68 1dysA1 GLN 262 HB2 0.07 0.12 0.08 -0.04 2.15 2.38 1dysA1 GLN 262 HB3 0.20 -0.09 -0.02 -0.04 2.02 2.07 1dysA1 GLN 262 HG2 0.06 -0.07 0.14 -0.04 2.40 2.48 1dysA1 GLN 262 HG3 0.08 0.05 0.03 -0.04 2.39 2.51 1dysA1 GLN 262 HE21 0.11 0.55 0.08 -0.04 6.97 7.67 1dysA1 GLN 262 HE22 0.13 -0.11 -0.11 -0.04 7.69 7.57 1dysA1 PHE 263 H 0.40 0.53 0.47 -0.55 8.34 9.18 1dysA1 PHE 263 HA 0.22 0.31 1.07 -0.75 4.62 5.47 1dysA1 PHE 263 HB2 0.11 0.05 0.10 -0.04 3.15 3.37 1dysA1 PHE 263 HB3 0.10 -0.05 -0.24 -0.04 3.06 2.83 1dysA1 PHE 263 HD2 0.13 0.10 -0.15 -0.04 7.28 7.33 1dysA1 PHE 263 HE2 -0.05 0.01 -0.16 -0.04 7.38 7.14 1dysA1 PHE 263 HZ -0.45 -0.01 -0.12 -0.04 7.32 6.69 1dysA1 ILE 264 H 0.04 0.53 0.39 -0.55 8.25 8.67 1dysA1 ILE 264 HA -0.09 0.27 0.94 -0.75 4.18 4.54 1dysA1 ILE 264 HB -0.24 -0.04 -0.05 -0.04 1.89 1.52 1dysA1 ILE 264 HG12 -0.51 0.11 -0.03 -0.04 1.49 1.01 1dysA1 ILE 264 HG13 -0.21 -0.15 -0.07 -0.04 1.21 0.73 1dysA1 ILE 264 HG23 -0.54 0.01 -0.17 -0.04 0.93 0.19 1dysA1 ILE 264 HD13 -0.30 0.00 -0.20 -0.04 0.88 0.34 1dysA1 ILE 265 H -0.02 0.54 0.24 -0.55 8.25 8.47 1dysA1 ILE 265 HA 0.13 0.12 1.07 -0.75 4.18 4.75 1dysA1 ILE 265 HB 0.09 0.02 0.07 -0.04 1.89 2.03 1dysA1 ILE 265 HG12 0.28 -0.02 -0.14 -0.04 1.49 1.57 1dysA1 ILE 265 HG13 0.23 -0.00 -0.41 -0.04 1.21 0.99 1dysA1 ILE 265 HG23 0.22 0.01 -0.21 -0.04 0.93 0.91 1dysA1 ILE 265 HD13 0.27 -0.02 -0.22 -0.04 0.88 0.87 1dysA1 ASP 266 H 0.06 0.49 0.21 -0.55 8.40 8.61 1dysA1 ASP 266 HA 0.07 0.15 0.44 -0.75 4.63 4.53 1dysA1 ASP 266 HB2 -0.00 -0.06 -0.05 -0.04 2.71 2.56 1dysA1 ASP 266 HB3 0.03 0.27 -0.07 -0.04 2.70 2.88 1dysA1 GLN 267 H 0.17 0.63 0.39 -0.55 8.47 9.12 1dysA1 GLN 267 HA 0.05 0.25 0.63 -0.75 4.36 4.53 1dysA1 GLN 267 HB2 0.21 0.26 0.06 -0.04 2.15 2.65 1dysA1 GLN 267 HB3 0.13 -0.16 0.20 -0.04 2.02 2.14 1dysA1 GLN 267 HG2 0.09 0.04 -0.34 -0.04 2.40 2.15 1dysA1 GLN 267 HG3 0.06 -0.02 0.01 -0.04 2.39 2.40 1dysA1 GLN 267 HE21 0.16 0.30 0.03 -0.04 6.97 7.42 1dysA1 GLN 267 HE22 0.13 0.41 0.09 -0.04 7.69 8.28 1dysA1 SER 268 H -0.16 -0.07 0.12 -0.55 8.46 7.82 1dysA1 SER 268 HA -2.17 0.11 0.38 -0.75 4.49 2.06 1dysA1 SER 268 HB2 -0.35 0.08 0.13 -0.04 3.95 3.76 1dysA1 SER 268 HB3 -0.15 -0.21 0.22 -0.04 3.93 3.75 1dysA1 ARG 269 H -0.17 0.19 -0.22 -0.55 8.46 7.71 1dysA1 ARG 269 HA -0.06 0.31 0.76 -0.75 4.34 4.60 1dysA1 ARG 269 HB2 -0.19 0.08 -0.03 -0.04 1.90 1.72 1dysA1 ARG 269 HB3 0.17 0.02 -0.14 -0.04 1.80 1.82 1dysA1 ARG 269 HG2 0.01 0.11 -0.19 -0.04 1.67 1.56 1dysA1 ARG 269 HG3 -0.11 -0.16 -0.47 -0.04 1.67 0.89 1dysA1 ARG 269 HD2 0.33 0.05 -0.17 -0.04 3.22 3.39 1dysA1 ARG 269 HD3 0.05 -0.14 -0.15 -0.04 3.22 2.95 1dysA1 VAL 270 H 0.06 0.69 0.18 -0.55 8.24 8.62 1dysA1 VAL 270 HA 0.15 0.19 0.78 -0.75 4.13 4.50 1dysA1 VAL 270 HB 0.10 0.03 0.01 -0.04 2.12 2.22 1dysA1 VAL 270 HG13 0.10 0.05 -0.13 -0.04 0.97 0.95 1dysA1 VAL 270 HG23 0.11 -0.00 -0.15 -0.04 0.95 0.87 1dysA1 ALA 271 H 0.21 0.54 0.20 -0.55 8.40 8.80 1dysA1 ALA 271 HA 0.02 0.13 0.57 -0.75 4.34 4.30 1dysA1 ALA 271 HB3 0.06 -0.03 0.01 -0.04 1.41 1.41 1dysA1 LEU 272 H -0.03 0.51 0.21 -0.55 8.37 8.53 1dysA1 LEU 272 HA -0.01 0.13 0.68 -0.75 4.35 4.40 1dysA1 LEU 272 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.56 1dysA1 LEU 272 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.59 1dysA1 LEU 272 HG -0.04 0.00 -0.29 -0.04 1.64 1.27 1dysA1 LEU 272 HD13 -0.06 0.00 -0.17 -0.04 0.93 0.67 1dysA1 LEU 272 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.71 1dysA1 SER 273 H -0.03 0.12 0.11 -0.55 8.46 8.12 1dysA1 SER 273 HA -0.05 0.00 0.35 -0.75 4.49 4.04 1dysA1 SER 273 HB2 -0.04 0.03 0.02 -0.04 3.95 3.92 1dysA1 SER 273 HB3 -0.05 0.01 0.07 -0.04 3.93 3.92 1dysA1 GLY 274 H -0.05 0.09 0.20 -0.55 8.43 8.13 1dysA1 GLY 274 HA2 -0.02 0.00 0.32 -0.51 4.01 3.80 1dysA1 GLY 274 HA3 -0.03 0.09 0.42 -0.51 4.01 3.98 1dysA1 ALA 275 H -0.02 0.39 -0.18 -0.55 8.40 8.03 1dysA1 ALA 275 HA -0.05 0.20 0.32 -0.75 4.34 4.05 1dysA1 ALA 275 HB3 -0.07 -0.03 -0.18 -0.04 1.41 1.09 1dysA1 ARG 276 H 0.06 0.08 -0.17 -0.55 8.46 7.88 1dysA1 ARG 276 HA -0.02 0.20 0.91 -0.75 4.34 4.68 1dysA1 ARG 276 HB2 0.18 -0.05 -0.06 -0.04 1.90 1.93 1dysA1 ARG 276 HB3 -0.04 0.08 -0.11 -0.04 1.80 1.69 1dysA1 ARG 276 HG2 -0.08 0.04 -0.13 -0.04 1.67 1.46 1dysA1 ARG 276 HG3 -0.05 -0.04 -0.36 -0.04 1.67 1.18 1dysA1 ARG 276 HD2 0.02 0.09 -0.03 -0.04 3.22 3.27 1dysA1 ARG 276 HD3 0.01 0.10 -0.14 -0.04 3.22 3.16 1dysA1 SER 277 H -0.00 0.14 0.13 -0.55 8.46 8.17 1dysA1 SER 277 HA 0.11 0.18 0.79 -0.75 4.49 4.82 1dysA1 SER 277 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1dysA1 SER 277 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 1dysA1 GLU 278 H -0.06 0.13 0.05 -0.55 8.60 8.17 1dysA1 GLU 278 HA -0.07 0.23 0.85 -0.75 4.29 4.54 1dysA1 GLU 278 HB2 -0.03 -0.08 0.01 -0.04 2.09 1.95 1dysA1 GLU 278 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1dysA1 GLU 278 HG2 -0.00 -0.03 -0.52 -0.04 2.34 1.75 1dysA1 GLU 278 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.22 1dysA1 TRP 279 H -0.11 0.25 0.08 -0.55 7.97 7.64 1dysA1 TRP 279 HA -0.82 0.10 0.22 -0.75 4.62 3.36 1dysA1 TRP 279 HB2 -0.26 0.07 0.05 -0.04 3.23 3.05 1dysA1 TRP 279 HB3 -0.02 0.06 -0.00 -0.04 3.23 3.22 1dysA1 TRP 279 HD1 0.01 0.05 0.09 -0.04 7.22 7.33 1dysA1 TRP 279 HE1 0.11 -0.08 -0.02 -0.04 10.20 10.18 1dysA1 TRP 279 HE3 0.33 0.13 -0.06 -0.04 7.59 7.95 1dysA1 TRP 279 HZ2 -0.09 -0.03 -0.14 -0.04 7.44 7.14 1dysA1 TRP 279 HZ3 -0.83 0.06 -0.10 -0.04 7.13 6.22 1dysA1 TRP 279 HH2 -0.36 0.15 -0.29 -0.04 7.19 6.65 1dysA1 GLY 280 H 0.05 0.03 -0.31 -0.55 8.43 7.65 1dysA1 GLY 280 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 1dysA1 GLY 280 HA3 -0.00 -0.00 0.19 -0.51 4.01 3.69 1dysA1 GLN 281 H 0.03 0.28 -0.46 -0.55 8.47 7.77 1dysA1 GLN 281 HA 0.03 -0.03 0.43 -0.75 4.36 4.04 1dysA1 GLN 281 HB2 -0.03 0.10 0.09 -0.04 2.15 2.27 1dysA1 GLN 281 HB3 -0.11 0.02 -0.00 -0.04 2.02 1.89 1dysA1 GLN 281 HG2 -0.07 0.01 0.04 -0.04 2.40 2.34 1dysA1 GLN 281 HG3 -0.03 -0.08 0.03 -0.04 2.39 2.27 1dysA1 GLN 281 HE21 -0.06 0.10 0.11 -0.04 6.97 7.07 1dysA1 GLN 281 HE22 -0.10 0.02 0.06 -0.04 7.69 7.63 1dysA1 TRP 282 H -0.46 -0.04 0.16 -0.55 7.97 7.08 1dysA1 TRP 282 HA 0.25 0.22 0.84 -0.75 4.62 5.17 1dysA1 TRP 282 HB2 0.11 -0.01 -0.04 -0.04 3.23 3.25 1dysA1 TRP 282 HB3 0.07 0.09 -0.20 -0.04 3.23 3.15 1dysA1 TRP 282 HD1 -0.02 0.29 0.05 -0.04 7.22 7.50 1dysA1 TRP 282 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.11 1dysA1 TRP 282 HE3 0.05 0.00 -0.29 -0.04 7.59 7.31 1dysA1 TRP 282 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.34 1dysA1 TRP 282 HZ3 0.01 0.19 -0.09 -0.04 7.13 7.20 1dysA1 TRP 282 HH2 0.00 0.00 -0.07 -0.04 7.19 7.08 1dysA1 CYS 283 H -1.00 0.00 0.04 -0.55 8.50 7.00 1dysA1 CYS 283 HA -0.31 0.15 0.73 -0.75 4.58 4.40 1dysA1 CYS 283 HB2 -2.51 0.02 -0.07 -0.04 2.97 0.37 1dysA1 CYS 283 HB3 -0.86 -0.04 -0.03 -0.04 2.97 2.01 1dysA1 ASN 284 H -0.01 0.16 0.09 -0.55 8.53 8.22 1dysA1 ASN 284 HA -0.15 0.03 0.22 -0.75 4.76 4.10 1dysA1 ASN 284 HB2 -0.03 0.13 -0.13 -0.04 2.88 2.81 1dysA1 ASN 284 HB3 0.05 0.01 0.07 -0.04 2.79 2.88 1dysA1 ASN 284 HD21 -0.09 0.04 0.19 -0.04 7.03 7.13 1dysA1 ASN 284 HD22 -0.06 0.50 0.18 -0.04 7.74 8.32 1dysA1 VAL 285 H -0.09 0.04 -0.40 -0.55 8.24 7.24 1dysA1 VAL 285 HA -0.21 0.11 0.20 -0.75 4.13 3.47 1dysA1 VAL 285 HB -2.01 -0.04 -0.18 -0.04 2.12 -0.15 1dysA1 VAL 285 HG13 -0.39 0.03 -0.34 -0.04 0.97 0.24 1dysA1 VAL 285 HG23 -0.34 -0.00 -0.44 -0.04 0.95 0.13 1dysA1 ASN 286 H -0.12 0.34 0.17 -0.55 8.53 8.37 1dysA1 ASN 286 HA -0.15 -0.04 0.44 -0.75 4.76 4.26 1dysA1 ASN 286 HB2 -0.15 -0.07 0.04 -0.04 2.88 2.66 1dysA1 ASN 286 HB3 -0.09 0.07 -0.28 -0.04 2.79 2.44 1dysA1 ASN 286 HD21 -0.02 0.24 0.09 -0.04 7.03 7.30 1dysA1 ASN 286 HD22 0.03 0.40 -0.08 -0.04 7.74 8.06 1dysA1 PRO 287 HA -0.16 0.03 0.39 -0.51 4.44 4.19 1dysA1 PRO 287 HB2 -0.09 0.03 -0.12 -0.04 2.28 2.07 1dysA1 PRO 287 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 1dysA1 PRO 287 HG2 -0.06 0.04 -0.02 -0.04 2.03 1.94 1dysA1 PRO 287 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1dysA1 PRO 287 HD2 -0.06 0.06 0.11 -0.04 3.68 3.75 1dysA1 PRO 287 HD3 -0.06 0.13 0.25 -0.04 3.65 3.93 1dysA1 ALA 288 H -0.23 0.24 0.15 -0.55 8.40 8.01 1dysA1 ALA 288 HA -0.04 0.16 0.64 -0.75 4.34 4.34 1dysA1 ALA 288 HB3 -0.00 -0.01 -0.20 -0.04 1.41 1.16 1dysA1 GLY 289 H -0.01 0.55 0.23 -0.55 8.43 8.66 1dysA1 GLY 289 HA2 -0.17 0.15 0.87 -0.51 4.01 4.35 1dysA1 GLY 289 HA3 -0.03 0.31 0.16 -0.51 4.01 3.94 1dysA1 PHE 290 H -0.14 0.56 0.19 -0.55 8.34 8.40 1dysA1 PHE 290 HA -0.22 0.24 0.66 -0.75 4.62 4.55 1dysA1 PHE 290 HB2 0.21 -0.07 0.19 -0.04 3.15 3.45 1dysA1 PHE 290 HB3 0.33 0.09 0.07 -0.04 3.06 3.52 1dysA1 PHE 290 HD2 -0.11 0.13 0.07 -0.04 7.28 7.32 1dysA1 PHE 290 HE2 0.22 -0.03 -0.04 -0.04 7.38 7.49 1dysA1 PHE 290 HZ 0.29 -0.03 -0.02 -0.04 7.32 7.52 1dysA1 GLY 291 H -0.09 0.29 0.04 -0.55 8.43 8.12 1dysA1 GLY 291 HA2 0.24 0.06 0.63 -0.51 4.01 4.43 1dysA1 GLY 291 HA3 0.14 0.10 0.35 -0.51 4.01 4.09 1dysA1 GLN 292 H 0.12 0.02 0.14 -0.55 8.47 8.20 1dysA1 GLN 292 HA -0.56 0.02 0.44 -0.75 4.36 3.51 1dysA1 GLN 292 HB2 -0.39 -0.05 0.13 -0.04 2.15 1.80 1dysA1 GLN 292 HB3 -0.03 -0.11 0.16 -0.04 2.02 2.00 1dysA1 GLN 292 HG2 -0.14 -0.11 -0.07 -0.04 2.40 2.04 1dysA1 GLN 292 HG3 -0.10 0.31 -0.50 -0.04 2.39 2.07 1dysA1 GLN 292 HE21 -0.11 -0.10 -0.05 -0.04 6.97 6.66 1dysA1 GLN 292 HE22 -0.14 0.56 -0.13 -0.04 7.69 7.93 1dysA1 PRO 293 HA -0.44 0.03 0.40 -0.51 4.44 3.93 1dysA1 PRO 293 HB2 -0.08 0.10 -0.04 -0.04 2.28 2.23 1dysA1 PRO 293 HB3 -0.32 -0.00 0.10 -0.04 2.02 1.75 1dysA1 PRO 293 HG2 0.08 0.04 -0.04 -0.04 2.03 2.06 1dysA1 PRO 293 HG3 0.04 0.09 0.01 -0.04 2.03 2.13 1dysA1 PRO 293 HD2 -0.13 0.06 0.13 -0.04 3.68 3.71 1dysA1 PRO 293 HD3 -0.07 0.09 0.19 -0.04 3.65 3.83 1dysA1 PHE 294 H -0.17 0.04 0.11 -0.55 8.34 7.77 1dysA1 PHE 294 HA -0.09 0.24 0.26 -0.75 4.62 4.27 1dysA1 PHE 294 HB2 -0.08 -0.10 0.18 -0.04 3.15 3.11 1dysA1 PHE 294 HB3 -0.14 -0.04 0.21 -0.04 3.06 3.05 1dysA1 PHE 294 HD2 -0.10 0.09 0.04 -0.04 7.28 7.27 1dysA1 PHE 294 HE2 -0.10 0.11 -0.02 -0.04 7.38 7.33 1dysA1 PHE 294 HZ 0.14 0.20 -0.08 -0.04 7.32 7.53 1dysA1 THR 295 H -0.57 0.44 0.35 -0.55 8.28 7.95 1dysA1 THR 295 HA -0.91 0.11 0.59 -0.75 4.39 3.43 1dysA1 THR 295 HB -0.27 0.24 -0.11 -0.04 4.32 4.14 1dysA1 THR 295 HG23 -0.22 0.01 -0.17 -0.04 1.22 0.79 1dysA1 THR 296 H -0.35 0.19 0.18 -0.55 8.28 7.74 1dysA1 THR 296 HA -0.18 0.28 0.95 -0.75 4.39 4.70 1dysA1 THR 296 HB -0.01 0.04 0.22 -0.04 4.32 4.53 1dysA1 THR 296 HG23 0.10 0.04 -0.14 -0.04 1.22 1.18 1dysA1 ASN 297 H -0.18 0.06 -0.10 -0.55 8.53 7.77 1dysA1 ASN 297 HA -0.04 0.07 0.51 -0.75 4.76 4.55 1dysA1 ASN 297 HB2 -0.09 0.02 0.17 -0.04 2.88 2.95 1dysA1 ASN 297 HB3 -0.04 0.02 0.13 -0.04 2.79 2.86 1dysA1 ASN 297 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 1dysA1 ASN 297 HD22 -0.05 0.03 0.05 -0.04 7.74 7.73 1dysA1 THR 298 H -0.03 0.46 0.04 -0.55 8.28 8.21 1dysA1 THR 298 HA -0.09 0.16 0.59 -0.75 4.39 4.30 1dysA1 THR 298 HB 0.03 -0.09 -0.08 -0.04 4.32 4.14 1dysA1 THR 298 HG23 -0.13 0.02 -0.44 -0.04 1.22 0.63 1dysA1 ASN 299 H 0.03 0.07 -0.07 -0.55 8.53 8.02 1dysA1 ASN 299 HA 0.04 0.00 0.25 -0.75 4.76 4.31 1dysA1 ASN 299 HB2 0.12 0.19 -0.32 -0.04 2.88 2.82 1dysA1 ASN 299 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 1dysA1 ASN 299 HD21 0.04 0.00 -0.11 -0.04 7.03 6.91 1dysA1 ASN 299 HD22 0.08 0.03 -0.20 -0.04 7.74 7.60 1dysA1 ASN 300 H 0.08 0.17 -0.37 -0.55 8.53 7.86 1dysA1 ASN 300 HA 0.05 0.13 0.50 -0.75 4.76 4.68 1dysA1 ASN 300 HB2 0.07 0.17 -0.12 -0.04 2.88 2.96 1dysA1 ASN 300 HB3 0.16 -0.02 -0.06 -0.04 2.79 2.83 1dysA1 ASN 300 HD21 -0.06 0.01 0.00 -0.04 7.03 6.95 1dysA1 ASN 300 HD22 -0.07 -0.04 -0.01 -0.04 7.74 7.58 1dysA1 PRO 301 HA 0.05 0.11 0.36 -0.51 4.44 4.45 1dysA1 PRO 301 HB2 0.05 0.08 -0.13 -0.04 2.28 2.24 1dysA1 PRO 301 HB3 0.04 0.04 0.06 -0.04 2.02 2.13 1dysA1 PRO 301 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1dysA1 PRO 301 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 1dysA1 PRO 301 HD2 0.03 0.13 0.18 -0.04 3.68 3.97 1dysA1 PRO 301 HD3 0.03 0.15 0.03 -0.04 3.65 3.83 1dysA1 ASN 302 H 0.06 0.06 -0.32 -0.55 8.53 7.79 1dysA1 ASN 302 HA 0.13 0.16 0.49 -0.75 4.76 4.78 1dysA1 ASN 302 HB2 0.03 -0.06 -0.19 -0.04 2.88 2.62 1dysA1 ASN 302 HB3 0.13 0.16 0.02 -0.04 2.79 3.06 1dysA1 ASN 302 HD21 0.02 0.04 -0.00 -0.04 7.03 7.04 1dysA1 ASN 302 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 1dysA1 VAL 303 H 0.11 0.49 -0.53 -0.55 8.24 7.76 1dysA1 VAL 303 HA 0.22 0.07 0.97 -0.75 4.13 4.64 1dysA1 VAL 303 HB 0.16 0.06 0.04 -0.04 2.12 2.34 1dysA1 VAL 303 HG13 0.12 -0.03 -0.26 -0.04 0.97 0.76 1dysA1 VAL 303 HG23 0.16 -0.04 -0.21 -0.04 0.95 0.82 1dysA1 ASP 304 H 0.17 0.26 0.15 -0.55 8.40 8.43 1dysA1 ASP 304 HA 0.11 0.06 0.49 -0.75 4.63 4.54 1dysA1 ASP 304 HB2 0.17 0.08 -0.01 -0.04 2.71 2.92 1dysA1 ASP 304 HB3 0.26 -0.10 -0.11 -0.04 2.70 2.71 1dysA1 ALA 305 H -0.06 0.30 0.03 -0.55 8.40 8.13 1dysA1 ALA 305 HA -0.17 0.18 0.49 -0.75 4.34 4.09 1dysA1 ALA 305 HB3 -0.42 0.02 -0.18 -0.04 1.41 0.79 1dysA1 ILE 306 H -0.24 0.65 0.24 -0.55 8.25 8.34 1dysA1 ILE 306 HA -0.12 0.09 0.87 -0.75 4.18 4.27 1dysA1 ILE 306 HB -0.21 0.04 0.09 -0.04 1.89 1.76 1dysA1 ILE 306 HG12 -0.48 -0.03 0.01 -0.04 1.49 0.95 1dysA1 ILE 306 HG13 -0.47 -0.05 -0.14 -0.04 1.21 0.50 1dysA1 ILE 306 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1dysA1 ILE 306 HD13 -0.79 0.00 -0.05 -0.04 0.88 0.01 1dysA1 VAL 307 H 0.05 0.47 0.11 -0.55 8.24 8.31 1dysA1 VAL 307 HA 0.25 0.18 0.58 -0.75 4.13 4.39 1dysA1 VAL 307 HB 0.32 0.04 -0.06 -0.04 2.12 2.39 1dysA1 VAL 307 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 1dysA1 VAL 307 HG23 -0.06 -0.05 -0.36 -0.04 0.95 0.43 1dysA1 TRP 308 H 0.38 0.34 0.09 -0.55 7.97 8.24 1dysA1 TRP 308 HA 0.08 -0.07 0.83 -0.75 4.62 4.71 1dysA1 TRP 308 HB2 0.15 0.28 0.24 -0.04 3.23 3.87 1dysA1 TRP 308 HB3 0.13 0.02 0.03 -0.04 3.23 3.36 1dysA1 TRP 308 HD1 0.07 0.02 -0.56 -0.04 7.22 6.72 1dysA1 TRP 308 HE1 0.06 0.29 -0.79 -0.04 10.20 9.72 1dysA1 TRP 308 HE3 0.22 -0.05 -0.02 -0.04 7.59 7.70 1dysA1 TRP 308 HZ2 0.05 0.23 -0.09 -0.04 7.44 7.59 1dysA1 TRP 308 HZ3 -0.18 -0.01 0.00 -0.04 7.13 6.90 1dysA1 TRP 308 HH2 -0.88 -0.01 0.01 -0.04 7.19 6.27 1dysA1 VAL 309 H 0.13 -0.01 0.09 -0.55 8.24 7.90 1dysA1 VAL 309 HA 0.10 0.12 0.87 -0.75 4.13 4.47 1dysA1 VAL 309 HB -0.03 -0.16 0.13 -0.04 2.12 2.02 1dysA1 VAL 309 HG13 -0.47 0.02 -0.15 -0.04 0.97 0.32 1dysA1 VAL 309 HG23 -0.57 0.02 -0.27 -0.04 0.95 0.10 1dysA1 LYS 310 H 0.17 -0.09 0.17 -0.55 8.42 8.12 1dysA1 LYS 310 HA 0.25 0.15 0.50 -0.75 4.32 4.47 1dysA1 LYS 310 HB2 0.08 -0.08 0.14 -0.04 1.87 1.97 1dysA1 LYS 310 HB3 -0.01 -0.10 0.15 -0.04 1.79 1.79 1dysA1 LYS 310 HG2 -0.12 0.05 -0.12 -0.04 1.46 1.22 1dysA1 LYS 310 HG3 -0.10 0.01 -0.67 -0.04 1.46 0.65 1dysA1 LYS 310 HD2 -0.37 0.02 -0.01 -0.04 1.69 1.29 1dysA1 LYS 310 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.37 1dysA1 LYS 310 HE2 -0.14 -0.06 -0.12 -0.04 2.99 2.63 1dysA1 LYS 310 HE3 -0.16 0.15 -0.13 -0.04 2.99 2.81 1dysA1 PRO 311 HA -0.48 0.14 0.49 -0.51 4.44 4.08 1dysA1 PRO 311 HB2 -0.15 -0.06 0.12 -0.04 2.28 2.15 1dysA1 PRO 311 HB3 -0.93 0.04 0.05 -0.04 2.02 1.14 1dysA1 PRO 311 HG2 -0.12 -0.02 0.10 -0.04 2.03 1.95 1dysA1 PRO 311 HG3 0.02 0.21 0.06 -0.04 2.03 2.28 1dysA1 PRO 311 HD2 -0.34 0.08 0.17 -0.04 3.68 3.54 1dysA1 PRO 311 HD3 -0.24 0.11 0.27 -0.04 3.65 3.76 1dysA1 GLY 312 H 0.03 0.24 0.11 -0.55 8.43 8.27 1dysA1 GLY 312 HA2 0.01 -0.00 0.29 -0.51 4.01 3.79 1dysA1 GLY 312 HA3 0.16 0.13 0.22 -0.51 4.01 4.02 1dysA1 GLY 313 H -0.11 0.19 0.02 -0.55 8.43 7.99 1dysA1 GLY 313 HA2 -0.43 -0.03 0.22 -0.51 4.01 3.26 1dysA1 GLY 313 HA3 -0.75 0.17 0.66 -0.51 4.01 3.57 1dysA1 GLU 314 H -0.04 0.59 -0.03 -0.55 8.60 8.58 1dysA1 GLU 314 HA 0.07 0.09 0.43 -0.75 4.29 4.13 1dysA1 GLU 314 HB2 -0.06 0.15 0.16 -0.04 2.09 2.30 1dysA1 GLU 314 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.85 1dysA1 GLU 314 HG2 0.37 0.04 -0.11 -0.04 2.34 2.60 1dysA1 GLU 314 HG3 0.41 -0.03 -0.08 -0.04 2.34 2.59 1dysA1 SER 315 H -0.02 0.84 0.15 -0.55 8.46 8.89 1dysA1 SER 315 HA -0.10 -0.02 0.38 -0.75 4.49 4.00 1dysA1 SER 315 HB2 -0.07 0.03 0.04 -0.04 3.95 3.90 1dysA1 SER 315 HB3 -0.05 0.09 -0.12 -0.04 3.93 3.81 1dysA1 ASP 316 H -0.07 0.13 0.19 -0.55 8.40 8.11 1dysA1 ASP 316 HA 0.05 0.14 0.71 -0.75 4.63 4.78 1dysA1 ASP 316 HB2 0.01 -0.10 0.10 -0.04 2.71 2.69 1dysA1 ASP 316 HB3 0.41 0.04 0.08 -0.04 2.70 3.18 1dysA1 GLY 317 H -0.03 0.25 -0.08 -0.55 8.43 8.03 1dysA1 GLY 317 HA2 0.03 -0.14 0.21 -0.51 4.01 3.59 1dysA1 GLY 317 HA3 0.10 0.12 0.49 -0.51 4.01 4.21 1dysA1 GLN 318 H -0.02 0.08 -0.01 -0.55 8.47 7.97 1dysA1 GLN 318 HA -0.14 0.33 0.30 -0.75 4.36 4.10 1dysA1 GLN 318 HB2 -0.04 -0.06 0.18 -0.04 2.15 2.18 1dysA1 GLN 318 HB3 -0.08 0.07 0.08 -0.04 2.02 2.06 1dysA1 GLN 318 HG2 -0.08 0.04 -0.47 -0.04 2.40 1.85 1dysA1 GLN 318 HG3 -0.04 -0.17 -0.12 -0.04 2.39 2.02 1dysA1 GLN 318 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 1dysA1 GLN 318 HE22 -0.07 0.15 -0.00 -0.04 7.69 7.73 1dysA1 CYS 319 H -0.13 0.61 0.18 -0.55 8.50 8.61 1dysA1 CYS 319 HA -0.11 0.08 0.51 -0.75 4.58 4.31 1dysA1 CYS 319 HB2 -0.26 -0.03 -0.01 -0.04 2.97 2.63 1dysA1 CYS 319 HB3 -0.13 0.13 -0.14 -0.04 2.97 2.79 1dysA1 GLY 320 H -0.14 0.11 0.03 -0.55 8.43 7.88 1dysA1 GLY 320 HA2 -0.15 -0.03 0.36 -0.51 4.01 3.68 1dysA1 GLY 320 HA3 -0.15 0.33 0.09 -0.51 4.01 3.77 1dysA1 MET 321 H 0.01 0.50 -0.08 -0.55 8.47 8.36 1dysA1 MET 321 HA 0.05 0.08 0.72 -0.75 4.52 4.62 1dysA1 MET 321 HB2 0.14 0.25 -0.12 -0.04 2.15 2.38 1dysA1 MET 321 HB3 0.41 -0.07 0.04 -0.04 2.03 2.36 1dysA1 MET 321 HG2 0.20 0.08 -0.05 -0.04 2.63 2.82 1dysA1 MET 321 HG3 0.05 -0.01 0.09 -0.04 2.56 2.64 1dysA1 MET 321 HE3 -0.20 -0.01 -0.19 -0.04 2.10 1.66 1dysA1 GLY 322 H 0.05 0.16 0.07 -0.55 8.43 8.15 1dysA1 GLY 322 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 1dysA1 GLY 322 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 1dysA1 GLY 323 H -0.06 0.13 0.14 -0.55 8.43 8.10 1dysA1 GLY 323 HA2 -0.08 0.00 0.28 -0.51 4.01 3.69 1dysA1 GLY 323 HA3 -0.00 0.11 0.57 -0.51 4.01 4.17 1dysA1 ALA 324 H -0.27 0.31 -0.15 -0.55 8.40 7.74 1dysA1 ALA 324 HA -1.68 0.03 0.42 -0.75 4.34 2.36 1dysA1 ALA 324 HB3 -0.26 0.02 0.19 -0.04 1.41 1.31 1dysA1 PRO 325 HA -0.15 0.09 0.54 -0.51 4.44 4.41 1dysA1 PRO 325 HB2 -0.06 -0.01 0.06 -0.04 2.28 2.23 1dysA1 PRO 325 HB3 -0.10 0.02 0.10 -0.04 2.02 2.01 1dysA1 PRO 325 HG2 -0.12 0.07 -0.19 -0.04 2.03 1.76 1dysA1 PRO 325 HG3 -0.12 0.22 -0.04 -0.04 2.03 2.05 1dysA1 PRO 325 HD2 -0.76 0.00 0.16 -0.04 3.68 3.04 1dysA1 PRO 325 HD3 -0.99 0.23 0.27 -0.04 3.65 3.12 1dysA1 ALA 326 H -0.05 0.08 0.08 -0.55 8.40 7.97 1dysA1 ALA 326 HA -0.03 -0.05 0.43 -0.75 4.34 3.95 1dysA1 ALA 326 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1dysA1 ALA 327 H 0.02 0.08 0.03 -0.55 8.40 7.99 1dysA1 ALA 327 HA 0.01 0.10 -0.16 -0.75 4.34 3.53 1dysA1 ALA 327 HB3 0.05 0.04 -0.04 -0.04 1.41 1.43 1dysA1 GLY 328 H -0.02 0.77 0.17 -0.55 8.43 8.80 1dysA1 GLY 328 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1dysA1 GLY 328 HA3 0.02 0.05 0.53 -0.51 4.01 4.10 1dysA1 MET 329 H 0.03 0.56 -0.30 -0.55 8.47 8.20 1dysA1 MET 329 HA 0.13 0.03 0.53 -0.75 4.52 4.46 1dysA1 MET 329 HB2 0.02 0.31 -0.00 -0.04 2.15 2.44 1dysA1 MET 329 HB3 0.03 0.01 -0.05 -0.04 2.03 1.98 1dysA1 MET 329 HG2 0.02 -0.10 0.03 -0.04 2.63 2.54 1dysA1 MET 329 HG3 0.07 0.00 0.06 -0.04 2.56 2.66 1dysA1 MET 329 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 1dysA1 TRP 330 H 0.35 0.10 0.18 -0.55 7.97 8.04 1dysA1 TRP 330 HA 0.11 0.15 0.49 -0.75 4.62 4.62 1dysA1 TRP 330 HB2 0.09 0.03 0.13 -0.04 3.23 3.43 1dysA1 TRP 330 HB3 0.08 -0.03 0.14 -0.04 3.23 3.38 1dysA1 TRP 330 HD1 0.09 -0.06 -0.10 -0.04 7.22 7.11 1dysA1 TRP 330 HE1 0.08 -0.06 -0.05 -0.04 10.20 10.13 1dysA1 TRP 330 HE3 0.15 0.01 -0.22 -0.04 7.59 7.49 1dysA1 TRP 330 HZ2 0.14 -0.03 -0.08 -0.04 7.44 7.42 1dysA1 TRP 330 HZ3 0.43 0.02 -0.23 -0.04 7.13 7.30 1dysA1 TRP 330 HH2 0.32 0.13 -0.07 -0.04 7.19 7.53 1dysA1 PHE 331 H -0.78 0.69 0.20 -0.55 8.34 7.90 1dysA1 PHE 331 HA -0.15 0.15 0.83 -0.75 4.62 4.70 1dysA1 PHE 331 HB2 -0.20 0.09 -0.02 -0.04 3.15 2.97 1dysA1 PHE 331 HB3 -0.35 0.05 0.17 -0.04 3.06 2.88 1dysA1 PHE 331 HD2 -0.19 -0.06 -0.03 -0.04 7.28 6.97 1dysA1 PHE 331 HE2 -0.04 0.06 -0.08 -0.04 7.38 7.28 1dysA1 PHE 331 HZ 0.00 0.15 -0.30 -0.04 7.32 7.14 1dysA1 ASP 332 H 0.10 0.27 -0.01 -0.55 8.40 8.22 1dysA1 ASP 332 HA -0.19 0.06 0.37 -0.75 4.63 4.11 1dysA1 ASP 332 HB2 0.45 0.05 0.05 -0.04 2.71 3.21 1dysA1 ASP 332 HB3 0.15 0.06 0.05 -0.04 2.70 2.92 1dysA1 ALA 333 H 0.07 0.16 -0.13 -0.55 8.40 7.95 1dysA1 ALA 333 HA -0.12 0.09 0.44 -0.75 4.34 3.99 1dysA1 ALA 333 HB3 -0.02 0.04 0.01 -0.04 1.41 1.41 1dysA1 TYR 334 H -0.75 0.16 -0.36 -0.55 8.29 6.79 1dysA1 TYR 334 HA -0.53 0.10 0.58 -0.75 4.56 3.96 1dysA1 TYR 334 HB2 -2.12 -0.02 0.03 -0.04 3.06 0.90 1dysA1 TYR 334 HB3 -0.79 0.14 0.05 -0.04 2.98 2.34 1dysA1 TYR 334 HD2 -0.37 -0.01 -0.25 -0.04 7.15 6.49 1dysA1 TYR 334 HE2 -0.10 0.10 -0.35 -0.04 6.85 6.46 1dysA1 ALA 335 H -0.32 0.40 -0.04 -0.55 8.40 7.90 1dysA1 ALA 335 HA -0.11 0.07 0.37 -0.75 4.34 3.91 1dysA1 ALA 335 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1dysA1 GLN 336 H -0.13 0.54 -0.14 -0.55 8.47 8.19 1dysA1 GLN 336 HA 0.14 0.02 0.36 -0.75 4.36 4.12 1dysA1 GLN 336 HB2 -0.17 0.09 0.17 -0.04 2.15 2.20 1dysA1 GLN 336 HB3 -0.22 -0.02 0.04 -0.04 2.02 1.78 1dysA1 GLN 336 HG2 -0.94 -0.00 0.02 -0.04 2.40 1.43 1dysA1 GLN 336 HG3 -0.21 0.11 0.06 -0.04 2.39 2.30 1dysA1 GLN 336 HE21 -0.11 -0.00 -0.09 -0.04 6.97 6.73 1dysA1 GLN 336 HE22 -0.10 -0.05 -0.20 -0.04 7.69 7.31 1dysA1 MET 337 H -0.23 0.45 -0.21 -0.55 8.47 7.93 1dysA1 MET 337 HA -0.12 -0.03 0.39 -0.75 4.52 4.01 1dysA1 MET 337 HB2 -0.26 -0.03 0.14 -0.04 2.15 1.96 1dysA1 MET 337 HB3 -0.51 0.11 0.23 -0.04 2.03 1.82 1dysA1 MET 337 HG2 -0.33 0.23 -0.17 -0.04 2.63 2.32 1dysA1 MET 337 HG3 -0.22 -0.06 0.07 -0.04 2.56 2.31 1dysA1 MET 337 HE3 -1.24 0.07 -0.05 -0.04 2.10 0.85 1dysA1 LEU 338 H -0.41 0.50 -0.17 -0.55 8.37 7.75 1dysA1 LEU 338 HA -0.41 0.15 0.33 -0.75 4.35 3.67 1dysA1 LEU 338 HB2 -0.99 0.11 0.04 -0.04 1.64 0.76 1dysA1 LEU 338 HB3 -1.59 -0.09 -0.04 -0.04 1.64 -0.12 1dysA1 LEU 338 HG -0.50 0.13 -0.11 -0.04 1.64 1.12 1dysA1 LEU 338 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1dysA1 LEU 338 HD23 -0.17 0.04 -0.45 -0.04 0.89 0.26 1dysA1 THR 339 H -0.15 0.37 -0.41 -0.55 8.28 7.55 1dysA1 THR 339 HA 0.24 0.04 0.46 -0.75 4.39 4.37 1dysA1 THR 339 HB 0.35 0.10 0.21 -0.04 4.32 4.94 1dysA1 THR 339 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 1dysA1 GLN 340 H 0.08 0.58 0.14 -0.55 8.47 8.72 1dysA1 GLN 340 HA -0.05 -0.02 0.49 -0.75 4.36 4.03 1dysA1 GLN 340 HB2 -0.01 0.08 0.09 -0.04 2.15 2.27 1dysA1 GLN 340 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1dysA1 GLN 340 HG2 0.05 -0.09 0.06 -0.04 2.40 2.38 1dysA1 GLN 340 HG3 0.24 0.16 0.11 -0.04 2.39 2.86 1dysA1 GLN 340 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.82 1dysA1 GLN 340 HE22 0.04 0.08 -0.35 -0.04 7.69 7.42 1dysA1 ASN 341 H -0.08 0.47 -0.35 -0.55 8.53 8.02 1dysA1 ASN 341 HA -0.03 0.12 0.82 -0.75 4.76 4.92 1dysA1 ASN 341 HB2 -0.11 0.22 0.07 -0.04 2.88 3.02 1dysA1 ASN 341 HB3 -0.05 -0.12 0.02 -0.04 2.79 2.61 1dysA1 ASN 341 HD21 -0.09 -0.13 -0.03 -0.04 7.03 6.73 1dysA1 ASN 341 HD22 -0.14 0.38 0.07 -0.04 7.74 8.01 1dysA1 ALA 342 H 0.04 0.40 -0.36 -0.55 8.40 7.93 1dysA1 ALA 342 HA 0.19 0.02 0.43 -0.75 4.34 4.22 1dysA1 ALA 342 HB3 0.31 -0.01 0.16 -0.04 1.41 1.83 1dysA1 HIS 343 H 0.33 0.45 0.18 -0.55 8.41 8.82 1dysA1 HIS 343 HA 0.07 -0.02 0.41 -0.75 4.63 4.34 1dysA1 HIS 343 HB2 0.18 0.11 -0.16 -0.04 3.26 3.35 1dysA1 HIS 343 HB3 0.16 -0.02 -0.12 -0.04 3.20 3.18 1dysA1 HIS 343 HD2 0.10 -0.01 0.05 -0.04 6.97 7.07 1dysA1 HIS 343 HE1 0.03 0.05 0.01 -0.04 7.75 7.80 1dysA1 ASP 344 H -0.45 0.07 0.16 -0.55 8.40 7.63 1dysA1 ASP 344 HA -0.04 0.20 0.26 -0.75 4.63 4.30 1dysA1 ASP 344 HB2 -0.19 -0.08 0.10 -0.04 2.71 2.50 1dysA1 ASP 344 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.61 1dysA1 GLU 345 H 0.59 -0.01 -0.31 -0.55 8.60 8.33 1dysA1 GLU 345 HA 0.03 0.04 0.39 -0.75 4.29 3.99 1dysA1 GLU 345 HB2 0.10 0.01 -0.00 -0.04 2.09 2.16 1dysA1 GLU 345 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1dysA1 GLU 345 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 1dysA1 GLU 345 HG3 0.38 -0.08 0.02 -0.04 2.34 2.62 1dysA1 ILE 346 H 0.01 0.42 -0.32 -0.55 8.25 7.81 1dysA1 ILE 346 HA -1.06 -0.00 0.47 -0.75 4.18 2.83 1dysA1 ILE 346 HB 0.07 0.15 0.08 -0.04 1.89 2.16 1dysA1 ILE 346 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.42 1dysA1 ILE 346 HG13 0.01 -0.12 -0.10 -0.04 1.21 0.96 1dysA1 ILE 346 HG23 0.06 -0.04 -0.08 -0.04 0.93 0.83 1dysA1 ILE 346 HD13 0.41 0.00 -0.02 -0.04 0.88 1.23 1dysA1 ALA 347 H -0.70 0.30 0.12 -0.55 8.40 7.58 1dysA1 ALA 347 HA -0.08 0.13 0.37 -0.75 4.34 4.00 1dysA1 ALA 347 HB3 -0.08 0.06 -0.12 -0.04 1.41 1.23