============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 3 1.000 53.451 -5.094 43.417 -99.200 -91.000 PHE 10 1.000 46.828 -6.078 43.001 -99.200 -91.000 PHE 16 1.000 52.010 -14.588 28.568 -99.200 -91.000 TYR 28 0.840 47.766 14.056 9.629 -99.200 -91.000 HIS 45 0.900 49.200 31.043 7.244 -99.200 -91.000 TYR 55 0.840 57.319 21.699 -7.761 -99.200 -91.000 TYR 69 0.840 73.809 7.408 -9.650 -99.200 -91.000 PHE 79 1.000 79.003 7.064 -0.058 -99.200 -91.000 TYR 80 0.840 75.019 12.587 -4.287 -99.200 -91.000 TYR 84 0.840 67.526 10.057 -7.209 -99.200 -91.000 HIS 90 0.900 65.290 14.760 2.950 -99.200 -91.000 PHE 104 1.000 72.468 17.291 17.348 -99.200 -91.000 TYR 107 0.840 73.001 7.711 5.789 -99.200 -91.000 TYR 115 0.840 61.958 25.412 4.037 -99.200 -91.000 TYR 118 0.840 75.489 24.180 3.106 -99.200 -91.000 PHE 123 1.000 73.446 21.123 -0.146 -99.200 -91.000 TYR 128 0.840 83.645 17.950 -7.230 -99.200 -91.000 HIS 143 0.900 79.804 11.335 5.688 -99.200 -91.000 TYR 144 0.840 75.941 17.528 1.898 -99.200 -91.000 HIS 150 0.900 71.353 27.950 14.084 -99.200 -91.000 PHE 151 1.000 72.361 18.939 8.494 -99.200 -91.000 TYR 170 0.840 68.964 18.552 31.223 -99.200 -91.000 TYR 184 0.840 65.283 15.435 10.049 -99.200 -91.000 PHE 185 1.000 65.293 8.172 14.564 -99.200 -91.000 HIS 196 0.900 66.283 0.836 25.318 -99.200 -91.000 PHE 199 1.000 63.279 6.786 20.050 -99.200 -91.000 PHE 201 1.000 70.349 8.674 29.001 -99.200 -91.000 PHE 211 1.000 63.898 11.196 20.148 -99.200 -91.000 PHE 212 1.000 60.449 13.584 10.016 -99.200 -91.000 TYR 218 0.840 64.160 -2.528 0.526 -99.200 -91.000 TYR 228 0.840 60.285 -2.474 11.786 -99.200 -91.000 TYR 240 0.840 61.936 3.604 24.375 -99.200 -91.000 PHE 253 1.000 50.211 20.803 1.275 -99.200 -91.000 TYR 256 0.840 54.014 23.474 7.846 -99.200 -91.000 PHE 273 1.000 55.050 16.022 21.221 -99.200 -91.000 TYR 280 0.840 60.294 1.423 -2.211 -99.200 -91.000 HIS 284 0.900 70.863 1.681 -7.476 -99.200 -91.000 HIS 285 0.900 72.774 2.535 2.161 -99.200 -91.000 TYR 294 0.840 69.281 -4.222 -1.858 -99.200 -91.000 HIS 296 0.900 58.880 11.671 -6.381 -99.200 -91.000 HIS 303 0.900 49.161 15.576 -10.053 -99.200 -91.000 TYR 304 0.840 47.803 22.602 -2.585 -99.200 -91.000 TRP 310 1.040 48.645 29.119 -5.713 -99.200 -91.000 TRP6 310 1.020 48.863 28.407 -3.465 -99.200 -91.000 TRP 311 1.040 55.087 24.661 -11.434 -99.200 -91.000 TRP6 311 1.020 56.757 26.233 -10.858 -99.200 -91.000 TRP 319 1.040 62.404 24.865 -10.278 -99.200 -91.000 TRP6 319 1.020 63.768 26.578 -9.386 -99.200 -91.000 PHE 331 1.000 79.699 18.765 -11.821 -99.200 -91.000 PHE 346 1.000 100.141 16.144 10.009 -99.200 -91.000 TYR 350 0.840 94.190 16.083 21.194 -99.200 -91.000 HIS 367 0.900 107.973 11.402 2.840 -99.200 -91.000 TYR 371 0.840 111.727 10.519 -0.049 -99.200 -91.000 HIS 374 0.900 108.565 9.529 -5.750 -99.200 -91.000 TYR 375 0.840 104.046 11.643 -1.183 -99.200 -91.000 HIS 379 0.900 95.707 16.308 -8.872 -99.200 -91.000 PHE 380 1.000 95.712 17.026 -1.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtwA1 PRO 7 HA -0.29 -0.03 0.24 -0.51 4.44 3.85 1dtwA1 PRO 7 HB2 -0.11 -0.14 0.16 -0.04 2.28 2.15 1dtwA1 PRO 7 HB3 -0.28 0.06 0.08 -0.04 2.02 1.84 1dtwA1 PRO 7 HG2 -0.16 0.04 -0.06 -0.04 2.03 1.81 1dtwA1 PRO 7 HG3 -0.73 -0.06 0.09 -0.04 2.03 1.29 1dtwA1 PRO 7 HD2 0.03 -0.01 0.03 -0.04 3.68 3.68 1dtwA1 PRO 7 HD3 0.23 -0.05 0.04 -0.04 3.65 3.83 1dtwA1 GLN 8 H -0.08 0.15 0.08 -0.55 8.47 8.07 1dtwA1 GLN 8 HA -0.08 0.02 0.31 -0.75 4.36 3.86 1dtwA1 GLN 8 HB2 -0.23 0.30 -0.13 -0.04 2.15 2.05 1dtwA1 GLN 8 HB3 -0.18 -0.02 0.12 -0.04 2.02 1.89 1dtwA1 GLN 8 HG2 -0.07 -0.01 -0.03 -0.04 2.40 2.24 1dtwA1 GLN 8 HG3 -0.06 -0.00 0.03 -0.04 2.39 2.32 1dtwA1 GLN 8 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1dtwA1 GLN 8 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 1dtwA1 PHE 9 H -0.11 0.03 -0.47 -0.55 8.34 7.24 1dtwA1 PHE 9 HA -0.02 0.10 0.47 -0.75 4.62 4.42 1dtwA1 PHE 9 HB2 -0.08 0.05 0.10 -0.04 3.15 3.17 1dtwA1 PHE 9 HB3 -0.04 -0.07 0.03 -0.04 3.06 2.93 1dtwA1 PHE 9 HD2 -0.09 -0.02 -0.01 -0.04 7.28 7.12 1dtwA1 PHE 9 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 1dtwA1 PHE 9 HZ 0.08 -0.03 0.01 -0.04 7.32 7.33 1dtwA1 PRO 10 HA 0.02 0.10 0.38 -0.51 4.44 4.43 1dtwA1 PRO 10 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 1dtwA1 PRO 10 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 1dtwA1 PRO 10 HG2 0.03 -0.00 0.10 -0.04 2.03 2.13 1dtwA1 PRO 10 HG3 0.01 0.09 0.14 -0.04 2.03 2.23 1dtwA1 PRO 10 HD2 0.14 0.03 0.21 -0.04 3.68 4.02 1dtwA1 PRO 10 HD3 0.06 0.20 0.32 -0.04 3.65 4.19 1dtwA1 GLY 11 H 0.06 0.02 -0.27 -0.55 8.43 7.70 1dtwA1 GLY 11 HA2 -0.00 0.12 0.47 -0.51 4.01 4.09 1dtwA1 GLY 11 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.71 1dtwA1 ALA 12 H 0.03 0.40 -0.17 -0.55 8.40 8.11 1dtwA1 ALA 12 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1dtwA1 ALA 12 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.25 1dtwA1 SER 13 H -0.03 0.23 0.10 -0.55 8.46 8.22 1dtwA1 SER 13 HA -0.03 0.14 0.97 -0.75 4.49 4.83 1dtwA1 SER 13 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.86 1dtwA1 SER 13 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.87 1dtwA1 ALA 14 H -0.07 0.25 0.11 -0.55 8.40 8.14 1dtwA1 ALA 14 HA -0.04 0.01 0.48 -0.75 4.34 4.03 1dtwA1 ALA 14 HB3 -0.06 0.06 -0.06 -0.04 1.41 1.30 1dtwA1 GLU 15 H -0.03 0.09 0.15 -0.55 8.60 8.27 1dtwA1 GLU 15 HA 0.01 0.00 0.46 -0.75 4.29 4.00 1dtwA1 GLU 15 HB2 0.03 0.13 0.05 -0.04 2.09 2.26 1dtwA1 GLU 15 HB3 0.07 -0.04 0.15 -0.04 1.99 2.13 1dtwA1 GLU 15 HG2 -0.00 -0.06 0.17 -0.04 2.34 2.40 1dtwA1 GLU 15 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1dtwA1 PHE 16 H 0.37 0.02 0.16 -0.55 8.34 8.33 1dtwA1 PHE 16 HA 0.02 0.18 0.52 -0.75 4.62 4.58 1dtwA1 PHE 16 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 1dtwA1 PHE 16 HB3 0.02 -0.09 0.15 -0.04 3.06 3.09 1dtwA1 PHE 16 HD2 0.04 -0.04 0.08 -0.04 7.28 7.33 1dtwA1 PHE 16 HE2 0.10 0.05 0.04 -0.04 7.38 7.53 1dtwA1 PHE 16 HZ -0.00 0.08 0.07 -0.04 7.32 7.43 1dtwA1 ILE 17 H 0.21 0.23 0.06 -0.55 8.25 8.20 1dtwA1 ILE 17 HA 0.06 0.01 0.53 -0.75 4.18 4.03 1dtwA1 ILE 17 HB 0.03 0.20 -0.21 -0.04 1.89 1.87 1dtwA1 ILE 17 HG12 0.01 -0.12 -0.02 -0.04 1.49 1.32 1dtwA1 ILE 17 HG13 0.02 -0.06 0.12 -0.04 1.21 1.25 1dtwA1 ILE 17 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1dtwA1 ILE 17 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 1dtwA1 ASP 18 H 0.03 0.16 0.11 -0.55 8.40 8.15 1dtwA1 ASP 18 HA 0.01 0.09 0.44 -0.75 4.63 4.42 1dtwA1 ASP 18 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 1dtwA1 ASP 18 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 1dtwA1 LYS 19 H 0.01 0.00 -0.32 -0.55 8.42 7.56 1dtwA1 LYS 19 HA 0.00 0.19 0.96 -0.75 4.32 4.72 1dtwA1 LYS 19 HB2 0.00 -0.00 -0.02 -0.04 1.87 1.81 1dtwA1 LYS 19 HB3 0.00 0.06 -0.10 -0.04 1.79 1.71 1dtwA1 LYS 19 HG2 0.01 0.07 -0.17 -0.04 1.46 1.32 1dtwA1 LYS 19 HG3 0.01 -0.10 -0.10 -0.04 1.46 1.23 1dtwA1 LYS 19 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1dtwA1 LYS 19 HD3 0.01 0.04 -0.05 -0.04 1.68 1.63 1dtwA1 LYS 19 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1dtwA1 LYS 19 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1dtwA1 LEU 20 H -0.00 0.15 0.11 -0.55 8.37 8.08 1dtwA1 LEU 20 HA -0.08 0.12 0.56 -0.75 4.35 4.20 1dtwA1 LEU 20 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1dtwA1 LEU 20 HB3 0.01 -0.02 0.21 -0.04 1.64 1.80 1dtwA1 LEU 20 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 1dtwA1 LEU 20 HD13 -0.17 0.01 -0.07 -0.04 0.93 0.66 1dtwA1 LEU 20 HD23 0.07 -0.00 0.00 -0.04 0.89 0.92 1dtwA1 GLU 21 H -0.10 0.31 0.10 -0.55 8.60 8.36 1dtwA1 GLU 21 HA 0.04 0.13 0.92 -0.75 4.29 4.63 1dtwA1 GLU 21 HB2 -0.02 0.02 0.00 -0.04 2.09 2.05 1dtwA1 GLU 21 HB3 0.02 0.06 -0.09 -0.04 1.99 1.94 1dtwA1 GLU 21 HG2 0.02 0.03 -0.11 -0.04 2.34 2.25 1dtwA1 GLU 21 HG3 0.00 -0.10 -0.75 -0.04 2.34 1.45 1dtwA1 PHE 22 H 0.27 0.13 0.07 -0.55 8.34 8.26 1dtwA1 PHE 22 HA -0.01 0.09 0.57 -0.75 4.62 4.52 1dtwA1 PHE 22 HB2 -0.01 -0.03 0.06 -0.04 3.15 3.13 1dtwA1 PHE 22 HB3 -0.01 0.09 -0.09 -0.04 3.06 3.01 1dtwA1 PHE 22 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 1dtwA1 PHE 22 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1dtwA1 PHE 22 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 1dtwA1 ILE 23 H 0.10 0.14 0.15 -0.55 8.25 8.08 1dtwA1 ILE 23 HA 0.05 0.09 0.65 -0.75 4.18 4.22 1dtwA1 ILE 23 HB 0.03 -0.02 0.13 -0.04 1.89 1.99 1dtwA1 ILE 23 HG12 0.00 0.01 -0.04 -0.04 1.49 1.43 1dtwA1 ILE 23 HG13 -0.01 0.04 -0.02 -0.04 1.21 1.17 1dtwA1 ILE 23 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 1dtwA1 ILE 23 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1dtwA1 GLN 24 H 0.04 0.15 0.13 -0.55 8.47 8.25 1dtwA1 GLN 24 HA 0.03 0.19 0.76 -0.75 4.36 4.59 1dtwA1 GLN 24 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 1dtwA1 GLN 24 HB3 0.02 0.05 -0.00 -0.04 2.02 2.05 1dtwA1 GLN 24 HG2 0.04 0.01 -0.17 -0.04 2.40 2.24 1dtwA1 GLN 24 HG3 0.04 0.05 0.00 -0.04 2.39 2.44 1dtwA1 GLN 24 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1dtwA1 GLN 24 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 1dtwA1 PRO 25 HA 0.02 0.04 0.38 -0.51 4.44 4.36 1dtwA1 PRO 25 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 1dtwA1 PRO 25 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 1dtwA1 PRO 25 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1dtwA1 PRO 25 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1dtwA1 PRO 25 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1dtwA1 PRO 25 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 1dtwA1 ASN 26 H 0.01 0.18 0.12 -0.55 8.53 8.30 1dtwA1 ASN 26 HA 0.01 0.07 0.67 -0.75 4.76 4.77 1dtwA1 ASN 26 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 1dtwA1 ASN 26 HB3 0.01 -0.00 0.20 -0.04 2.79 2.96 1dtwA1 ASN 26 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 1dtwA1 ASN 26 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 1dtwA1 VAL 27 H 0.02 0.22 0.01 -0.55 8.24 7.94 1dtwA1 VAL 27 HA 0.03 0.15 0.75 -0.75 4.13 4.31 1dtwA1 VAL 27 HB 0.02 0.03 -0.07 -0.04 2.12 2.06 1dtwA1 VAL 27 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 1dtwA1 VAL 27 HG23 0.03 0.02 -0.30 -0.04 0.95 0.67 1dtwA1 ILE 28 H 0.02 0.01 -0.01 -0.55 8.25 7.72 1dtwA1 ILE 28 HA 0.02 0.12 0.46 -0.75 4.18 4.02 1dtwA1 ILE 28 HB 0.01 -0.07 0.11 -0.04 1.89 1.91 1dtwA1 ILE 28 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 1dtwA1 ILE 28 HG13 0.01 0.04 0.03 -0.04 1.21 1.25 1dtwA1 ILE 28 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1dtwA1 ILE 28 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1dtwA1 SER 29 H 0.01 0.09 -0.17 -0.55 8.46 7.85 1dtwA1 SER 29 HA 0.02 0.17 0.74 -0.75 4.49 4.66 1dtwA1 SER 29 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 1dtwA1 SER 29 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1dtwA1 GLY 30 H 0.02 0.25 -0.53 -0.55 8.43 7.63 1dtwA1 GLY 30 HA2 0.02 0.17 0.31 -0.51 4.01 4.00 1dtwA1 GLY 30 HA3 0.02 0.01 0.20 -0.51 4.01 3.73 1dtwA1 ILE 31 H 0.01 0.05 0.08 -0.55 8.25 7.85 1dtwA1 ILE 31 HA 0.01 0.12 0.39 -0.75 4.18 3.95 1dtwA1 ILE 31 HB 0.01 -0.11 0.06 -0.04 1.89 1.81 1dtwA1 ILE 31 HG12 0.01 0.08 0.03 -0.04 1.49 1.56 1dtwA1 ILE 31 HG13 0.01 -0.07 0.10 -0.04 1.21 1.21 1dtwA1 ILE 31 HG23 0.01 0.06 -0.06 -0.04 0.93 0.90 1dtwA1 ILE 31 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1dtwA1 PRO 32 HA 0.03 0.01 0.36 -0.51 4.44 4.34 1dtwA1 PRO 32 HB2 0.04 -0.02 -0.05 -0.04 2.28 2.21 1dtwA1 PRO 32 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 1dtwA1 PRO 32 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 1dtwA1 PRO 32 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1dtwA1 PRO 32 HD2 0.01 0.06 0.18 -0.04 3.68 3.90 1dtwA1 PRO 32 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 1dtwA1 ILE 33 H 0.05 0.14 0.10 -0.55 8.25 7.99 1dtwA1 ILE 33 HA 0.06 0.10 0.54 -0.75 4.18 4.13 1dtwA1 ILE 33 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 1dtwA1 ILE 33 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 1dtwA1 ILE 33 HG13 0.03 0.09 -0.08 -0.04 1.21 1.21 1dtwA1 ILE 33 HG23 0.03 -0.02 -0.34 -0.04 0.93 0.56 1dtwA1 ILE 33 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1dtwA1 TYR 34 H 0.18 0.57 0.14 -0.55 8.29 8.63 1dtwA1 TYR 34 HA 0.02 0.09 0.56 -0.75 4.56 4.47 1dtwA1 TYR 34 HB2 0.02 0.08 0.15 -0.04 3.06 3.27 1dtwA1 TYR 34 HB3 0.02 0.04 0.32 -0.04 2.98 3.32 1dtwA1 TYR 34 HD2 0.03 0.01 0.03 -0.04 7.15 7.18 1dtwA1 TYR 34 HE2 0.04 0.02 -0.06 -0.04 6.85 6.80 1dtwA1 ARG 35 H 0.01 0.32 0.23 -0.55 8.46 8.47 1dtwA1 ARG 35 HA -0.26 -0.01 0.85 -0.75 4.34 4.16 1dtwA1 ARG 35 HB2 -0.05 0.00 0.01 -0.04 1.90 1.82 1dtwA1 ARG 35 HB3 -0.03 0.03 -0.13 -0.04 1.80 1.63 1dtwA1 ARG 35 HG2 0.02 0.13 0.02 -0.04 1.67 1.80 1dtwA1 ARG 35 HG3 -0.01 0.00 0.00 -0.04 1.67 1.63 1dtwA1 ARG 35 HD2 0.00 -0.03 -0.22 -0.04 3.22 2.93 1dtwA1 ARG 35 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1dtwA1 VAL 36 H -0.16 -0.03 0.17 -0.55 8.24 7.67 1dtwA1 VAL 36 HA -0.08 0.26 0.84 -0.75 4.13 4.39 1dtwA1 VAL 36 HB 0.02 -0.25 -0.00 -0.04 2.12 1.84 1dtwA1 VAL 36 HG13 -0.05 0.03 -0.31 -0.04 0.97 0.60 1dtwA1 VAL 36 HG23 -0.14 0.05 -0.22 -0.04 0.95 0.60 1dtwA1 MET 37 H 0.03 0.01 0.16 -0.55 8.47 8.12 1dtwA1 MET 37 HA 0.05 0.31 1.00 -0.75 4.52 5.13 1dtwA1 MET 37 HB2 0.15 -0.01 -0.26 -0.04 2.15 1.99 1dtwA1 MET 37 HB3 0.16 0.06 -0.31 -0.04 2.03 1.91 1dtwA1 MET 37 HG2 0.24 -0.20 0.01 -0.04 2.63 2.64 1dtwA1 MET 37 HG3 0.08 0.04 -0.03 -0.04 2.56 2.61 1dtwA1 MET 37 HE3 0.09 0.09 -0.16 -0.04 2.10 2.08 1dtwA1 ASP 38 H 0.05 0.61 0.24 -0.55 8.40 8.75 1dtwA1 ASP 38 HA 0.03 0.17 0.54 -0.75 4.63 4.62 1dtwA1 ASP 38 HB2 0.02 -0.04 0.15 -0.04 2.71 2.79 1dtwA1 ASP 38 HB3 0.02 0.11 0.08 -0.04 2.70 2.87 1dtwA1 ARG 39 H 0.02 0.21 0.14 -0.55 8.46 8.28 1dtwA1 ARG 39 HA 0.06 0.10 0.36 -0.75 4.34 4.11 1dtwA1 ARG 39 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 1dtwA1 ARG 39 HB3 0.04 0.05 0.15 -0.04 1.80 2.00 1dtwA1 ARG 39 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 1dtwA1 ARG 39 HG3 0.03 -0.04 0.05 -0.04 1.67 1.68 1dtwA1 ARG 39 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 1dtwA1 ARG 39 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 1dtwA1 GLN 40 H 0.02 -0.07 -1.06 -0.55 8.47 6.82 1dtwA1 GLN 40 HA -0.20 0.24 0.84 -0.75 4.36 4.50 1dtwA1 GLN 40 HB2 -0.06 -0.03 0.02 -0.04 2.15 2.03 1dtwA1 GLN 40 HB3 -0.22 0.06 0.12 -0.04 2.02 1.94 1dtwA1 GLN 40 HG2 -0.18 0.12 -0.16 -0.04 2.40 2.14 1dtwA1 GLN 40 HG3 -0.05 -0.17 -0.43 -0.04 2.39 1.69 1dtwA1 GLN 40 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1dtwA1 GLN 40 HE22 -0.11 0.02 -0.03 -0.04 7.69 7.53 1dtwA1 GLY 41 H 0.14 0.31 -0.08 -0.55 8.43 8.27 1dtwA1 GLY 41 HA2 0.22 -0.01 0.22 -0.51 4.01 3.93 1dtwA1 GLY 41 HA3 0.27 -0.07 0.29 -0.51 4.01 3.99 1dtwA1 GLN 42 H 0.08 -0.08 -0.43 -0.55 8.47 7.50 1dtwA1 GLN 42 HA 0.09 0.25 0.83 -0.75 4.36 4.78 1dtwA1 GLN 42 HB2 0.03 -0.18 -0.00 -0.04 2.15 1.96 1dtwA1 GLN 42 HB3 0.02 0.12 -0.05 -0.04 2.02 2.07 1dtwA1 GLN 42 HG2 0.01 0.24 -0.23 -0.04 2.40 2.38 1dtwA1 GLN 42 HG3 -0.01 -0.04 -0.05 -0.04 2.39 2.24 1dtwA1 GLN 42 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1dtwA1 GLN 42 HE22 0.02 0.33 -0.13 -0.04 7.69 7.87 1dtwA1 ILE 43 H 0.07 0.24 0.10 -0.55 8.25 8.11 1dtwA1 ILE 43 HA 0.02 0.08 0.60 -0.75 4.18 4.13 1dtwA1 ILE 43 HB 0.00 0.03 0.13 -0.04 1.89 2.01 1dtwA1 ILE 43 HG12 -0.14 0.08 -0.03 -0.04 1.49 1.36 1dtwA1 ILE 43 HG13 -0.17 -0.04 -0.14 -0.04 1.21 0.83 1dtwA1 ILE 43 HG23 -0.03 0.02 -0.38 -0.04 0.93 0.49 1dtwA1 ILE 43 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.68 1dtwA1 ILE 44 H 0.02 0.34 0.28 -0.55 8.25 8.33 1dtwA1 ILE 44 HA 0.01 0.02 0.33 -0.75 4.18 3.79 1dtwA1 ILE 44 HB 0.02 0.01 0.13 -0.04 1.89 2.01 1dtwA1 ILE 44 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 1dtwA1 ILE 44 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.14 1dtwA1 ILE 44 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1dtwA1 ILE 44 HD13 0.02 0.01 -0.28 -0.04 0.88 0.58 1dtwA1 ASN 45 H 0.02 0.16 0.03 -0.55 8.53 8.19 1dtwA1 ASN 45 HA 0.02 0.25 0.84 -0.75 4.76 5.12 1dtwA1 ASN 45 HB2 0.04 0.05 0.03 -0.04 2.88 2.95 1dtwA1 ASN 45 HB3 0.06 0.01 0.18 -0.04 2.79 2.99 1dtwA1 ASN 45 HD21 0.04 0.05 -0.07 -0.04 7.03 7.01 1dtwA1 ASN 45 HD22 0.07 0.03 -0.01 -0.04 7.74 7.78 1dtwA1 PRO 46 HA -0.01 0.03 0.35 -0.51 4.44 4.30 1dtwA1 PRO 46 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 1dtwA1 PRO 46 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1dtwA1 PRO 46 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1dtwA1 PRO 46 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 1dtwA1 PRO 46 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 1dtwA1 PRO 46 HD3 0.01 0.56 0.25 -0.04 3.65 4.43 1dtwA1 SER 47 H 0.01 0.07 -0.45 -0.55 8.46 7.55 1dtwA1 SER 47 HA 0.01 0.11 0.37 -0.75 4.49 4.22 1dtwA1 SER 47 HB2 0.02 0.03 0.10 -0.04 3.95 4.05 1dtwA1 SER 47 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 1dtwA1 GLU 48 H 0.02 0.48 -0.44 -0.55 8.60 8.12 1dtwA1 GLU 48 HA 0.07 0.18 0.78 -0.75 4.29 4.58 1dtwA1 GLU 48 HB2 0.06 0.05 0.03 -0.04 2.09 2.19 1dtwA1 GLU 48 HB3 0.16 -0.11 0.02 -0.04 1.99 2.02 1dtwA1 GLU 48 HG2 0.09 -0.06 -0.18 -0.04 2.34 2.15 1dtwA1 GLU 48 HG3 0.20 -0.06 -0.00 -0.04 2.34 2.43 1dtwA1 ASP 49 H -0.02 0.25 -0.09 -0.55 8.40 7.99 1dtwA1 ASP 49 HA -0.18 -0.09 0.34 -0.75 4.63 3.95 1dtwA1 ASP 49 HB2 -0.08 -0.14 0.10 -0.04 2.71 2.55 1dtwA1 ASP 49 HB3 -0.05 0.10 0.15 -0.04 2.70 2.86 1dtwA1 PRO 50 HA 0.07 0.10 0.38 -0.51 4.44 4.48 1dtwA1 PRO 50 HB2 -0.08 -0.01 -0.19 -0.04 2.28 1.96 1dtwA1 PRO 50 HB3 0.16 -0.02 0.04 -0.04 2.02 2.16 1dtwA1 PRO 50 HG2 0.06 -0.12 0.03 -0.04 2.03 1.96 1dtwA1 PRO 50 HG3 0.12 0.13 0.06 -0.04 2.03 2.30 1dtwA1 PRO 50 HD2 -0.58 0.03 0.10 -0.04 3.68 3.19 1dtwA1 PRO 50 HD3 -0.20 0.11 0.19 -0.04 3.65 3.71 1dtwA1 HIS 51 H 0.19 0.07 0.06 -0.55 8.41 8.18 1dtwA1 HIS 51 HA 0.03 0.10 0.36 -0.75 4.63 4.37 1dtwA1 HIS 51 HB2 0.05 0.07 0.12 -0.04 3.26 3.47 1dtwA1 HIS 51 HB3 0.06 -0.14 0.20 -0.04 3.20 3.28 1dtwA1 HIS 51 HD2 0.05 0.03 -0.50 -0.04 6.97 6.50 1dtwA1 HIS 51 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 1dtwA1 LEU 52 H -0.03 0.04 0.01 -0.55 8.37 7.84 1dtwA1 LEU 52 HA -0.11 0.01 0.36 -0.75 4.35 3.86 1dtwA1 LEU 52 HB2 0.02 0.16 -0.25 -0.04 1.64 1.54 1dtwA1 LEU 52 HB3 0.06 -0.03 -0.10 -0.04 1.64 1.53 1dtwA1 LEU 52 HG -0.21 -0.04 -0.22 -0.04 1.64 1.12 1dtwA1 LEU 52 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.58 1dtwA1 LEU 52 HD23 -0.53 -0.00 -0.01 -0.04 0.89 0.30 1dtwA1 PRO 53 HA 0.11 0.17 0.42 -0.51 4.44 4.63 1dtwA1 PRO 53 HB2 -0.06 -0.18 0.04 -0.04 2.28 2.03 1dtwA1 PRO 53 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1dtwA1 PRO 53 HG2 -0.06 0.08 0.06 -0.04 2.03 2.07 1dtwA1 PRO 53 HG3 0.16 0.12 -0.00 -0.04 2.03 2.27 1dtwA1 PRO 53 HD2 -0.12 0.04 0.18 -0.04 3.68 3.73 1dtwA1 PRO 53 HD3 -0.34 0.08 0.13 -0.04 3.65 3.49 1dtwA1 LYS 54 H -0.35 0.20 0.16 -0.55 8.42 7.88 1dtwA1 LYS 54 HA -1.64 0.12 0.34 -0.75 4.32 2.39 1dtwA1 LYS 54 HB2 -1.38 0.08 0.17 -0.04 1.87 0.70 1dtwA1 LYS 54 HB3 -0.63 -0.06 0.12 -0.04 1.79 1.18 1dtwA1 LYS 54 HG2 -0.75 -0.03 -0.10 -0.04 1.46 0.54 1dtwA1 LYS 54 HG3 -2.49 0.04 0.07 -0.04 1.46 -0.96 1dtwA1 LYS 54 HD2 -0.87 0.05 0.04 -0.04 1.69 0.87 1dtwA1 LYS 54 HD3 -0.45 -0.04 0.01 -0.04 1.68 1.16 1dtwA1 LYS 54 HE2 -0.23 -0.02 0.04 -0.04 2.99 2.74 1dtwA1 LYS 54 HE3 -0.32 0.02 0.09 -0.04 2.99 2.73 1dtwA1 GLU 55 H -0.25 0.08 -0.23 -0.55 8.60 7.66 1dtwA1 GLU 55 HA -0.17 0.07 0.33 -0.75 4.29 3.77 1dtwA1 GLU 55 HB2 -0.09 -0.04 0.08 -0.04 2.09 2.00 1dtwA1 GLU 55 HB3 -0.09 0.06 0.02 -0.04 1.99 1.94 1dtwA1 GLU 55 HG2 -0.08 0.07 0.03 -0.04 2.34 2.32 1dtwA1 GLU 55 HG3 -0.13 0.02 0.04 -0.04 2.34 2.23 1dtwA1 LYS 56 H -0.08 0.12 -0.11 -0.55 8.42 7.79 1dtwA1 LYS 56 HA 0.00 0.05 0.39 -0.75 4.32 4.00 1dtwA1 LYS 56 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1dtwA1 LYS 56 HB3 -0.05 0.06 0.09 -0.04 1.79 1.85 1dtwA1 LYS 56 HG2 -0.06 -0.01 -0.29 -0.04 1.46 1.06 1dtwA1 LYS 56 HG3 0.06 -0.03 -0.02 -0.04 1.46 1.42 1dtwA1 LYS 56 HD2 -0.11 -0.06 0.02 -0.04 1.69 1.50 1dtwA1 LYS 56 HD3 -0.17 0.01 -0.05 -0.04 1.68 1.43 1dtwA1 LYS 56 HE2 0.18 0.02 0.02 -0.04 2.99 3.18 1dtwA1 LYS 56 HE3 0.05 -0.05 0.03 -0.04 2.99 2.99 1dtwA1 VAL 57 H -0.03 0.58 -0.32 -0.55 8.24 7.92 1dtwA1 VAL 57 HA 0.08 -0.02 0.35 -0.75 4.13 3.78 1dtwA1 VAL 57 HB 0.22 0.11 -0.02 -0.04 2.12 2.39 1dtwA1 VAL 57 HG13 0.45 -0.03 -0.07 -0.04 0.97 1.28 1dtwA1 VAL 57 HG23 0.35 0.07 -0.20 -0.04 0.95 1.13 1dtwA1 LEU 58 H -0.09 0.61 -0.22 -0.55 8.37 8.12 1dtwA1 LEU 58 HA -0.14 0.01 0.61 -0.75 4.35 4.08 1dtwA1 LEU 58 HB2 -0.15 0.17 0.19 -0.04 1.64 1.81 1dtwA1 LEU 58 HB3 -0.19 -0.11 0.05 -0.04 1.64 1.36 1dtwA1 LEU 58 HG -0.18 0.13 0.03 -0.04 1.64 1.58 1dtwA1 LEU 58 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.84 1dtwA1 LEU 58 HD23 -0.21 0.01 0.01 -0.04 0.89 0.65 1dtwA1 LYS 59 H -0.03 0.48 -0.10 -0.55 8.42 8.22 1dtwA1 LYS 59 HA -0.05 0.01 0.45 -0.75 4.32 3.98 1dtwA1 LYS 59 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 1dtwA1 LYS 59 HB3 0.11 0.13 0.13 -0.04 1.79 2.12 1dtwA1 LYS 59 HG2 0.04 -0.07 -0.12 -0.04 1.46 1.28 1dtwA1 LYS 59 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.37 1dtwA1 LYS 59 HD2 -0.15 -0.03 0.00 -0.04 1.69 1.47 1dtwA1 LYS 59 HD3 -0.32 0.03 -0.01 -0.04 1.68 1.34 1dtwA1 LYS 59 HE2 -0.45 0.06 0.05 -0.04 2.99 2.60 1dtwA1 LYS 59 HE3 -0.70 0.07 0.10 -0.04 2.99 2.42 1dtwA1 LEU 60 H 0.06 0.51 -0.21 -0.55 8.37 8.18 1dtwA1 LEU 60 HA 0.11 0.04 0.32 -0.75 4.35 4.06 1dtwA1 LEU 60 HB2 -0.01 0.18 0.04 -0.04 1.64 1.81 1dtwA1 LEU 60 HB3 -0.05 -0.15 -0.06 -0.04 1.64 1.33 1dtwA1 LEU 60 HG 0.03 0.35 0.05 -0.04 1.64 2.03 1dtwA1 LEU 60 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 1dtwA1 LEU 60 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 1dtwA1 TYR 61 H 0.04 0.36 -0.44 -0.55 8.29 7.70 1dtwA1 TYR 61 HA -0.11 -0.04 0.43 -0.75 4.56 4.08 1dtwA1 TYR 61 HB2 -0.23 0.11 0.07 -0.04 3.06 2.98 1dtwA1 TYR 61 HB3 -0.41 0.15 0.16 -0.04 2.98 2.83 1dtwA1 TYR 61 HD2 -0.50 0.02 -0.18 -0.04 7.15 6.45 1dtwA1 TYR 61 HE2 -0.20 0.05 -0.07 -0.04 6.85 6.59 1dtwA1 LYS 62 H -0.11 0.78 0.05 -0.55 8.42 8.59 1dtwA1 LYS 62 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 1dtwA1 LYS 62 HB2 -0.20 0.13 0.13 -0.04 1.87 1.90 1dtwA1 LYS 62 HB3 -0.28 -0.04 0.04 -0.04 1.79 1.47 1dtwA1 LYS 62 HG2 -1.47 -0.09 0.04 -0.04 1.46 -0.10 1dtwA1 LYS 62 HG3 -0.54 0.17 0.11 -0.04 1.46 1.16 1dtwA1 LYS 62 HD2 -0.43 0.04 -0.05 -0.04 1.69 1.21 1dtwA1 LYS 62 HD3 -1.10 -0.02 -0.00 -0.04 1.68 0.52 1dtwA1 LYS 62 HE2 -0.96 -0.06 0.00 -0.04 2.99 1.94 1dtwA1 LYS 62 HE3 -0.25 0.02 -0.00 -0.04 2.99 2.71 1dtwA1 SER 63 H 0.05 0.56 -0.37 -0.55 8.46 8.15 1dtwA1 SER 63 HA 0.17 0.09 0.63 -0.75 4.49 4.63 1dtwA1 SER 63 HB2 0.16 -0.11 -0.11 -0.04 3.95 3.85 1dtwA1 SER 63 HB3 0.13 0.11 -0.06 -0.04 3.93 4.07 1dtwA1 MET 64 H -0.03 0.48 -0.18 -0.55 8.47 8.20 1dtwA1 MET 64 HA 0.01 -0.01 0.47 -0.75 4.52 4.23 1dtwA1 MET 64 HB2 -0.18 0.19 0.18 -0.04 2.15 2.29 1dtwA1 MET 64 HB3 -0.07 -0.21 -0.02 -0.04 2.03 1.69 1dtwA1 MET 64 HG2 -0.04 -0.06 -0.10 -0.04 2.63 2.40 1dtwA1 MET 64 HG3 -0.05 0.56 0.10 -0.04 2.56 3.13 1dtwA1 MET 64 HE3 -0.08 0.05 -0.19 -0.04 2.10 1.84 1dtwA1 THR 65 H -0.12 0.66 -0.15 -0.55 8.28 8.12 1dtwA1 THR 65 HA -0.05 -0.03 0.47 -0.75 4.39 4.02 1dtwA1 THR 65 HB 0.08 -0.03 0.00 -0.04 4.32 4.33 1dtwA1 THR 65 HG23 -0.59 0.03 -0.01 -0.04 1.22 0.62 1dtwA1 LEU 66 H 0.16 0.39 -0.31 -0.55 8.37 8.06 1dtwA1 LEU 66 HA -0.02 0.05 0.48 -0.75 4.35 4.10 1dtwA1 LEU 66 HB2 0.31 0.45 0.26 -0.04 1.64 2.62 1dtwA1 LEU 66 HB3 0.13 0.00 0.03 -0.04 1.64 1.76 1dtwA1 LEU 66 HG 0.17 0.01 0.03 -0.04 1.64 1.82 1dtwA1 LEU 66 HD13 0.12 0.00 -0.04 -0.04 0.93 0.97 1dtwA1 LEU 66 HD23 -0.08 -0.03 0.09 -0.04 0.89 0.83 1dtwA1 LEU 67 H 0.05 0.50 -0.32 -0.55 8.37 8.06 1dtwA1 LEU 67 HA -0.03 0.08 0.43 -0.75 4.35 4.08 1dtwA1 LEU 67 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 1dtwA1 LEU 67 HB3 0.05 0.14 0.18 -0.04 1.64 1.97 1dtwA1 LEU 67 HG 0.07 -0.07 -0.34 -0.04 1.64 1.26 1dtwA1 LEU 67 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1dtwA1 LEU 67 HD23 0.14 -0.04 -0.07 -0.04 0.89 0.88 1dtwA1 ASN 68 H 0.03 0.51 -0.14 -0.55 8.53 8.38 1dtwA1 ASN 68 HA 0.14 -0.09 0.40 -0.75 4.76 4.45 1dtwA1 ASN 68 HB2 0.03 0.02 0.15 -0.04 2.88 3.04 1dtwA1 ASN 68 HB3 -0.02 0.16 0.13 -0.04 2.79 3.02 1dtwA1 ASN 68 HD21 -0.20 0.03 0.03 -0.04 7.03 6.85 1dtwA1 ASN 68 HD22 0.07 -0.12 0.05 -0.04 7.74 7.70 1dtwA1 THR 69 H -0.02 0.57 -0.29 -0.55 8.28 7.99 1dtwA1 THR 69 HA -0.05 0.01 0.42 -0.75 4.39 4.01 1dtwA1 THR 69 HB -0.10 0.11 0.14 -0.04 4.32 4.43 1dtwA1 THR 69 HG23 -0.13 -0.01 -0.23 -0.04 1.22 0.81 1dtwA1 MET 70 H -0.02 0.42 -0.32 -0.55 8.47 8.00 1dtwA1 MET 70 HA -0.05 0.05 0.47 -0.75 4.52 4.23 1dtwA1 MET 70 HB2 -0.05 0.07 0.13 -0.04 2.15 2.25 1dtwA1 MET 70 HB3 -0.06 0.05 0.21 -0.04 2.03 2.20 1dtwA1 MET 70 HG2 -0.05 -0.04 -0.23 -0.04 2.63 2.27 1dtwA1 MET 70 HG3 -0.03 -0.00 0.00 -0.04 2.56 2.49 1dtwA1 MET 70 HE3 0.13 -0.00 -0.01 -0.04 2.10 2.18 1dtwA1 ASP 71 H 0.07 0.74 0.02 -0.55 8.40 8.68 1dtwA1 ASP 71 HA 0.19 0.03 0.35 -0.75 4.63 4.45 1dtwA1 ASP 71 HB2 0.30 0.12 0.20 -0.04 2.71 3.29 1dtwA1 ASP 71 HB3 0.30 -0.07 -0.01 -0.04 2.70 2.88 1dtwA1 ARG 72 H 0.09 0.45 -0.31 -0.55 8.46 8.14 1dtwA1 ARG 72 HA 0.18 -0.01 0.49 -0.75 4.34 4.25 1dtwA1 ARG 72 HB2 -0.02 0.15 0.15 -0.04 1.90 2.14 1dtwA1 ARG 72 HB3 0.01 -0.01 0.03 -0.04 1.80 1.80 1dtwA1 ARG 72 HG2 -0.00 -0.09 0.04 -0.04 1.67 1.58 1dtwA1 ARG 72 HG3 0.04 0.30 0.14 -0.04 1.67 2.12 1dtwA1 ARG 72 HD2 -0.06 0.03 0.00 -0.04 3.22 3.15 1dtwA1 ARG 72 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 1dtwA1 ILE 73 H -0.07 0.43 -0.05 -0.55 8.25 8.01 1dtwA1 ILE 73 HA -0.18 0.03 0.37 -0.75 4.18 3.64 1dtwA1 ILE 73 HB -0.16 0.08 0.13 -0.04 1.89 1.91 1dtwA1 ILE 73 HG12 -0.20 -0.04 0.06 -0.04 1.49 1.27 1dtwA1 ILE 73 HG13 -0.12 0.17 0.16 -0.04 1.21 1.38 1dtwA1 ILE 73 HG23 -0.56 -0.01 -0.10 -0.04 0.93 0.22 1dtwA1 ILE 73 HD13 -0.16 -0.02 0.01 -0.04 0.88 0.67 1dtwA1 LEU 74 H -0.21 0.41 -0.36 -0.55 8.37 7.66 1dtwA1 LEU 74 HA -0.15 0.15 0.60 -0.75 4.35 4.20 1dtwA1 LEU 74 HB2 -1.14 0.00 0.04 -0.04 1.64 0.50 1dtwA1 LEU 74 HB3 -1.01 -0.01 -0.03 -0.04 1.64 0.55 1dtwA1 LEU 74 HG -0.11 0.08 -0.06 -0.04 1.64 1.50 1dtwA1 LEU 74 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 1dtwA1 LEU 74 HD23 0.14 0.01 -0.08 -0.04 0.89 0.92 1dtwA1 TYR 75 H -0.13 0.55 -0.02 -0.55 8.29 8.13 1dtwA1 TYR 75 HA -0.07 0.01 0.39 -0.75 4.56 4.14 1dtwA1 TYR 75 HB2 0.09 -0.06 0.09 -0.04 3.06 3.14 1dtwA1 TYR 75 HB3 0.02 0.10 0.24 -0.04 2.98 3.31 1dtwA1 TYR 75 HD2 0.05 -0.01 -0.06 -0.04 7.15 7.09 1dtwA1 TYR 75 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 1dtwA1 GLU 76 H 0.04 0.59 -0.07 -0.55 8.60 8.62 1dtwA1 GLU 76 HA -0.16 0.02 0.36 -0.75 4.29 3.75 1dtwA1 GLU 76 HB2 -0.02 0.18 0.11 -0.04 2.09 2.32 1dtwA1 GLU 76 HB3 -0.08 0.08 -0.12 -0.04 1.99 1.83 1dtwA1 GLU 76 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1dtwA1 GLU 76 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1dtwA1 SER 77 H -0.10 0.25 -0.50 -0.55 8.46 7.57 1dtwA1 SER 77 HA 0.07 0.02 0.34 -0.75 4.49 4.16 1dtwA1 SER 77 HB2 0.22 0.08 0.16 -0.04 3.95 4.37 1dtwA1 SER 77 HB3 -0.02 0.07 0.22 -0.04 3.93 4.16 1dtwA1 GLN 78 H -0.17 0.35 -0.56 -0.55 8.47 7.55 1dtwA1 GLN 78 HA -0.08 0.20 0.54 -0.75 4.36 4.27 1dtwA1 GLN 78 HB2 -0.09 0.01 -0.01 -0.04 2.15 2.02 1dtwA1 GLN 78 HB3 -0.24 0.10 0.12 -0.04 2.02 1.96 1dtwA1 GLN 78 HG2 -0.03 0.22 -0.30 -0.04 2.40 2.25 1dtwA1 GLN 78 HG3 -0.06 -0.26 -0.23 -0.04 2.39 1.80 1dtwA1 GLN 78 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 1dtwA1 GLN 78 HE22 -0.00 0.24 -0.08 -0.04 7.69 7.81 1dtwA1 ARG 79 H -0.29 0.44 -0.00 -0.55 8.46 8.05 1dtwA1 ARG 79 HA -0.16 0.02 0.41 -0.75 4.34 3.86 1dtwA1 ARG 79 HB2 -0.21 0.09 0.16 -0.04 1.90 1.90 1dtwA1 ARG 79 HB3 -0.14 -0.05 0.20 -0.04 1.80 1.76 1dtwA1 ARG 79 HG2 -0.87 0.14 0.05 -0.04 1.67 0.94 1dtwA1 ARG 79 HG3 -0.39 -0.09 0.02 -0.04 1.67 1.16 1dtwA1 ARG 79 HD2 -0.15 -0.01 0.06 -0.04 3.22 3.08 1dtwA1 ARG 79 HD3 -0.24 0.04 -0.01 -0.04 3.22 2.98 1dtwA1 GLN 80 H -0.07 0.12 -1.20 -0.55 8.47 6.77 1dtwA1 GLN 80 HA -0.03 0.15 0.84 -0.75 4.36 4.57 1dtwA1 GLN 80 HB2 0.01 0.04 0.02 -0.04 2.15 2.18 1dtwA1 GLN 80 HB3 0.01 -0.04 0.13 -0.04 2.02 2.09 1dtwA1 GLN 80 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.25 1dtwA1 GLN 80 HG3 -0.04 0.21 -0.34 -0.04 2.39 2.18 1dtwA1 GLN 80 HE21 -0.01 -0.06 -0.11 -0.04 6.97 6.75 1dtwA1 GLN 80 HE22 -0.03 -0.01 -0.23 -0.04 7.69 7.38 1dtwA1 GLY 81 H -0.05 0.56 0.04 -0.55 8.43 8.44 1dtwA1 GLY 81 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 1dtwA1 GLY 81 HA3 -0.01 0.03 0.46 -0.51 4.01 3.98 1dtwA1 ARG 82 H -0.01 0.22 -0.27 -0.55 8.46 7.85 1dtwA1 ARG 82 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1dtwA1 ARG 82 HB2 0.07 0.19 0.18 -0.04 1.90 2.29 1dtwA1 ARG 82 HB3 0.10 -0.06 -0.03 -0.04 1.80 1.77 1dtwA1 ARG 82 HG2 0.09 0.02 0.02 -0.04 1.67 1.76 1dtwA1 ARG 82 HG3 0.09 0.02 -0.01 -0.04 1.67 1.72 1dtwA1 ARG 82 HD2 0.42 -0.06 0.02 -0.04 3.22 3.56 1dtwA1 ARG 82 HD3 0.22 -0.01 -0.01 -0.04 3.22 3.39 1dtwA1 ILE 83 H -0.09 0.24 -0.10 -0.55 8.25 7.75 1dtwA1 ILE 83 HA -0.25 0.27 0.76 -0.75 4.18 4.21 1dtwA1 ILE 83 HB -0.12 -0.00 0.06 -0.04 1.89 1.78 1dtwA1 ILE 83 HG12 -0.11 -0.06 -0.35 -0.04 1.49 0.93 1dtwA1 ILE 83 HG13 -0.07 -0.07 -0.22 -0.04 1.21 0.81 1dtwA1 ILE 83 HG23 -0.72 0.01 -0.23 -0.04 0.93 -0.05 1dtwA1 ILE 83 HD13 -0.07 0.07 -0.06 -0.04 0.88 0.78 1dtwA1 SER 84 H -0.04 0.24 0.15 -0.55 8.46 8.27 1dtwA1 SER 84 HA 0.01 0.15 0.51 -0.75 4.49 4.40 1dtwA1 SER 84 HB2 0.04 -0.06 0.06 -0.04 3.95 3.95 1dtwA1 SER 84 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 1dtwA1 PHE 85 H 0.14 0.28 0.02 -0.55 8.34 8.22 1dtwA1 PHE 85 HA 0.01 0.08 0.72 -0.75 4.62 4.67 1dtwA1 PHE 85 HB2 -0.01 0.11 -0.24 -0.04 3.15 2.97 1dtwA1 PHE 85 HB3 0.00 0.03 -0.01 -0.04 3.06 3.03 1dtwA1 PHE 85 HD2 -0.03 0.11 -0.07 -0.04 7.28 7.25 1dtwA1 PHE 85 HE2 -0.14 -0.01 -0.06 -0.04 7.38 7.12 1dtwA1 PHE 85 HZ -0.24 -0.01 -0.05 -0.04 7.32 6.99 1dtwA1 TYR 86 H -1.00 0.13 0.22 -0.55 8.29 7.09 1dtwA1 TYR 86 HA -0.25 0.12 0.36 -0.75 4.56 4.03 1dtwA1 TYR 86 HB2 -0.11 0.24 -0.26 -0.04 3.06 2.88 1dtwA1 TYR 86 HB3 -0.14 -0.07 -0.12 -0.04 2.98 2.62 1dtwA1 TYR 86 HD2 0.00 0.02 -0.11 -0.04 7.15 7.02 1dtwA1 TYR 86 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.70 1dtwA1 MET 87 H -1.32 0.29 0.11 -0.55 8.47 7.01 1dtwA1 MET 87 HA -0.48 0.08 0.87 -0.75 4.52 4.23 1dtwA1 MET 87 HB2 -0.42 0.02 0.11 -0.04 2.15 1.81 1dtwA1 MET 87 HB3 -0.35 0.12 0.07 -0.04 2.03 1.82 1dtwA1 MET 87 HG2 -0.54 0.04 0.14 -0.04 2.63 2.22 1dtwA1 MET 87 HG3 -0.68 -0.11 -0.37 -0.04 2.56 1.37 1dtwA1 MET 87 HE3 -0.84 -0.01 0.02 -0.04 2.10 1.24 1dtwA1 THR 88 H -0.34 0.20 0.04 -0.55 8.28 7.64 1dtwA1 THR 88 HA -0.27 0.17 0.71 -0.75 4.39 4.24 1dtwA1 THR 88 HB -1.42 -0.29 0.17 -0.04 4.32 2.73 1dtwA1 THR 88 HG23 -0.41 0.04 -0.04 -0.04 1.22 0.77 1dtwA1 ASN 89 H -0.22 0.06 0.16 -0.55 8.53 7.99 1dtwA1 ASN 89 HA -0.01 0.31 0.79 -0.75 4.76 5.09 1dtwA1 ASN 89 HB2 0.07 0.00 -0.04 -0.04 2.88 2.87 1dtwA1 ASN 89 HB3 0.09 -0.05 -0.02 -0.04 2.79 2.77 1dtwA1 ASN 89 HD21 0.01 0.08 -0.06 -0.04 7.03 7.02 1dtwA1 ASN 89 HD22 0.04 0.02 -0.07 -0.04 7.74 7.69 1dtwA1 TYR 90 H -0.22 0.04 0.06 -0.55 8.29 7.62 1dtwA1 TYR 90 HA 0.00 -0.03 0.42 -0.75 4.56 4.19 1dtwA1 TYR 90 HB2 -0.05 -0.10 0.10 -0.04 3.06 2.98 1dtwA1 TYR 90 HB3 0.00 0.10 0.03 -0.04 2.98 3.08 1dtwA1 TYR 90 HD2 -0.06 -0.03 0.03 -0.04 7.15 7.05 1dtwA1 TYR 90 HE2 -0.12 0.06 0.01 -0.04 6.85 6.77 1dtwA1 GLY 91 H -0.03 0.05 0.28 -0.55 8.43 8.17 1dtwA1 GLY 91 HA2 -0.42 -0.03 0.51 -0.51 4.01 3.57 1dtwA1 GLY 91 HA3 -0.07 0.27 0.76 -0.51 4.01 4.46 1dtwA1 GLU 92 H -0.08 0.62 -0.04 -0.55 8.60 8.55 1dtwA1 GLU 92 HA -0.10 0.20 0.96 -0.75 4.29 4.60 1dtwA1 GLU 92 HB2 -0.06 0.14 0.07 -0.04 2.09 2.19 1dtwA1 GLU 92 HB3 -0.06 -0.04 0.20 -0.04 1.99 2.05 1dtwA1 GLU 92 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.19 1dtwA1 GLU 92 HG3 -0.01 0.06 -0.47 -0.04 2.34 1.88 1dtwA1 GLU 93 H -0.16 0.05 0.03 -0.55 8.60 7.97 1dtwA1 GLU 93 HA -0.41 0.11 0.54 -0.75 4.29 3.77 1dtwA1 GLU 93 HB2 -0.05 -0.08 0.13 -0.04 2.09 2.05 1dtwA1 GLU 93 HB3 -0.06 0.07 0.07 -0.04 1.99 2.03 1dtwA1 GLU 93 HG2 0.02 0.23 0.08 -0.04 2.34 2.63 1dtwA1 GLU 93 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.25 1dtwA1 GLY 94 H -0.11 0.10 -0.05 -0.55 8.43 7.83 1dtwA1 GLY 94 HA2 -0.07 0.06 0.33 -0.51 4.01 3.82 1dtwA1 GLY 94 HA3 -0.06 0.12 0.21 -0.51 4.01 3.76 1dtwA1 THR 95 H -0.08 0.07 -0.39 -0.55 8.28 7.33 1dtwA1 THR 95 HA 0.15 0.05 0.31 -0.75 4.39 4.14 1dtwA1 THR 95 HB -0.06 0.09 0.07 -0.04 4.32 4.39 1dtwA1 THR 95 HG23 0.33 -0.01 -0.17 -0.04 1.22 1.33 1dtwA1 HIS 96 H -0.23 0.22 -0.26 -0.55 8.41 7.60 1dtwA1 HIS 96 HA -0.18 0.11 0.40 -0.75 4.63 4.20 1dtwA1 HIS 96 HB2 -0.03 0.07 0.03 -0.04 3.26 3.30 1dtwA1 HIS 96 HB3 -0.06 -0.14 -0.17 -0.04 3.20 2.79 1dtwA1 HIS 96 HD2 -0.01 -0.06 -0.01 -0.04 6.97 6.83 1dtwA1 HIS 96 HE1 -0.04 0.22 0.21 -0.04 7.75 8.10 1dtwA1 VAL 97 H 0.01 0.41 -0.05 -0.55 8.24 8.06 1dtwA1 VAL 97 HA -0.09 0.13 0.36 -0.75 4.13 3.77 1dtwA1 VAL 97 HB -0.05 -0.04 0.05 -0.04 2.12 2.03 1dtwA1 VAL 97 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.92 1dtwA1 VAL 97 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 1dtwA1 GLY 98 H -0.04 0.60 -0.09 -0.55 8.43 8.36 1dtwA1 GLY 98 HA2 0.02 0.04 0.39 -0.51 4.01 3.96 1dtwA1 GLY 98 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 1dtwA1 SER 99 H -0.05 0.25 -0.22 -0.55 8.46 7.90 1dtwA1 SER 99 HA -0.05 0.04 0.19 -0.75 4.49 3.92 1dtwA1 SER 99 HB2 -0.25 0.02 -0.09 -0.04 3.95 3.58 1dtwA1 SER 99 HB3 -0.48 -0.04 0.03 -0.04 3.93 3.39 1dtwA1 ALA 100 H -0.08 0.38 -0.30 -0.55 8.40 7.85 1dtwA1 ALA 100 HA 0.03 0.05 0.27 -0.75 4.34 3.94 1dtwA1 ALA 100 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 1dtwA1 ALA 101 H -0.37 0.47 -0.24 -0.55 8.40 7.72 1dtwA1 ALA 101 HA -0.10 0.05 0.40 -0.75 4.34 3.94 1dtwA1 ALA 101 HB3 -0.18 -0.02 0.08 -0.04 1.41 1.25 1dtwA1 ALA 102 H -0.01 0.37 -0.30 -0.55 8.40 7.91 1dtwA1 ALA 102 HA -0.17 -0.01 0.44 -0.75 4.34 3.84 1dtwA1 ALA 102 HB3 -0.37 -0.02 -0.01 -0.04 1.41 0.98 1dtwA1 LEU 103 H 0.02 0.32 -0.79 -0.55 8.37 7.37 1dtwA1 LEU 103 HA -0.01 0.08 0.71 -0.75 4.35 4.38 1dtwA1 LEU 103 HB2 0.07 0.30 0.05 -0.04 1.64 2.02 1dtwA1 LEU 103 HB3 0.05 0.06 -0.10 -0.04 1.64 1.62 1dtwA1 LEU 103 HG -0.01 0.15 -0.21 -0.04 1.64 1.53 1dtwA1 LEU 103 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 1dtwA1 LEU 103 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1dtwA1 ASP 104 H 0.02 0.13 0.15 -0.55 8.40 8.15 1dtwA1 ASP 104 HA 0.05 0.11 0.68 -0.75 4.63 4.71 1dtwA1 ASP 104 HB2 0.01 0.09 0.09 -0.04 2.71 2.86 1dtwA1 ASP 104 HB3 0.01 -0.03 0.17 -0.04 2.70 2.80 1dtwA1 ASN 105 H 0.07 0.15 0.12 -0.55 8.53 8.33 1dtwA1 ASN 105 HA 0.12 0.13 0.30 -0.75 4.76 4.55 1dtwA1 ASN 105 HB2 0.08 -0.05 0.05 -0.04 2.88 2.92 1dtwA1 ASN 105 HB3 0.10 0.05 0.05 -0.04 2.79 2.95 1dtwA1 ASN 105 HD21 0.06 0.01 0.06 -0.04 7.03 7.12 1dtwA1 ASN 105 HD22 0.06 -0.05 0.10 -0.04 7.74 7.81 1dtwA1 THR 106 H 0.04 -0.03 -0.39 -0.55 8.28 7.36 1dtwA1 THR 106 HA -0.02 0.17 0.56 -0.75 4.39 4.35 1dtwA1 THR 106 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 1dtwA1 THR 106 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1dtwA1 ASP 107 H 0.01 0.49 -0.26 -0.55 8.40 8.10 1dtwA1 ASP 107 HA -0.05 0.02 0.51 -0.75 4.63 4.36 1dtwA1 ASP 107 HB2 0.03 0.08 0.07 -0.04 2.71 2.84 1dtwA1 ASP 107 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 1dtwA1 LEU 108 H 0.00 0.29 0.31 -0.55 8.37 8.43 1dtwA1 LEU 108 HA 0.04 0.25 0.73 -0.75 4.35 4.62 1dtwA1 LEU 108 HB2 0.07 0.05 0.15 -0.04 1.64 1.86 1dtwA1 LEU 108 HB3 0.24 -0.09 -0.05 -0.04 1.64 1.69 1dtwA1 LEU 108 HG 0.03 0.06 -0.00 -0.04 1.64 1.68 1dtwA1 LEU 108 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.05 1dtwA1 LEU 108 HD23 -0.10 0.04 -0.03 -0.04 0.89 0.75 1dtwA1 VAL 109 H -0.04 0.52 0.35 -0.55 8.24 8.51 1dtwA1 VAL 109 HA 0.06 0.24 1.12 -0.75 4.13 4.80 1dtwA1 VAL 109 HB -0.18 0.05 0.22 -0.04 2.12 2.16 1dtwA1 VAL 109 HG13 -0.18 -0.06 -0.22 -0.04 0.97 0.47 1dtwA1 VAL 109 HG23 0.11 0.04 -0.14 -0.04 0.95 0.92 1dtwA1 PHE 110 H 0.19 0.73 0.38 -0.55 8.34 9.10 1dtwA1 PHE 110 HA -0.16 0.16 0.81 -0.75 4.62 4.68 1dtwA1 PHE 110 HB2 0.01 0.03 0.14 -0.04 3.15 3.29 1dtwA1 PHE 110 HB3 0.01 -0.04 -0.04 -0.04 3.06 2.94 1dtwA1 PHE 110 HD2 -0.02 0.01 -0.21 -0.04 7.28 7.02 1dtwA1 PHE 110 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 1dtwA1 PHE 110 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 1dtwA1 GLY 111 H -0.12 0.30 0.03 -0.55 8.43 8.10 1dtwA1 GLY 111 HA2 0.17 0.16 1.01 -0.51 4.01 4.83 1dtwA1 GLY 111 HA3 -0.03 -0.07 0.21 -0.51 4.01 3.61 1dtwA1 GLN 112 H -0.02 -0.09 0.05 -0.55 8.47 7.86 1dtwA1 GLN 112 HA -0.03 0.25 0.84 -0.75 4.36 4.67 1dtwA1 GLN 112 HB2 -0.07 0.07 0.04 -0.04 2.15 2.14 1dtwA1 GLN 112 HB3 -0.43 -0.26 0.15 -0.04 2.02 1.44 1dtwA1 GLN 112 HG2 -1.57 0.08 -0.10 -0.04 2.40 0.78 1dtwA1 GLN 112 HG3 -0.19 0.09 0.10 -0.04 2.39 2.36 1dtwA1 GLN 112 HE21 0.01 -0.14 0.14 -0.04 6.97 6.94 1dtwA1 GLN 112 HE22 -0.53 0.13 0.04 -0.04 7.69 7.29 1dtwA1 TYR 113 H -0.24 -0.38 0.17 -0.55 8.29 7.30 1dtwA1 TYR 113 HA -0.07 0.14 0.25 -0.75 4.56 4.12 1dtwA1 TYR 113 HB2 -0.20 0.02 0.09 -0.04 3.06 2.92 1dtwA1 TYR 113 HB3 -0.18 0.37 0.27 -0.04 2.98 3.40 1dtwA1 TYR 113 HD2 -0.04 0.14 -0.37 -0.04 7.15 6.84 1dtwA1 TYR 113 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 1dtwA1 ARG 114 H -0.17 -0.17 0.09 -0.55 8.46 7.66 1dtwA1 ARG 114 HA 0.05 0.31 0.94 -0.75 4.34 4.88 1dtwA1 ARG 114 HB2 0.22 0.07 -0.03 -0.04 1.90 2.11 1dtwA1 ARG 114 HB3 0.02 -0.06 0.19 -0.04 1.80 1.90 1dtwA1 ARG 114 HG2 0.14 -0.08 0.15 -0.04 1.67 1.83 1dtwA1 ARG 114 HG3 0.07 0.16 0.09 -0.04 1.67 1.94 1dtwA1 ARG 114 HD2 0.17 -0.07 0.04 -0.04 3.22 3.32 1dtwA1 ARG 114 HD3 0.08 -0.06 0.02 -0.04 3.22 3.23 1dtwA1 GLU 115 H -0.12 0.27 -0.28 -0.55 8.60 7.92 1dtwA1 GLU 115 HA -1.92 0.17 0.67 -0.75 4.29 2.45 1dtwA1 GLU 115 HB2 -0.32 0.06 0.00 -0.04 2.09 1.79 1dtwA1 GLU 115 HB3 -0.79 0.04 0.15 -0.04 1.99 1.34 1dtwA1 GLU 115 HG2 -0.94 0.11 -0.07 -0.04 2.34 1.41 1dtwA1 GLU 115 HG3 -0.33 0.25 -0.17 -0.04 2.34 2.04 1dtwA1 ALA 116 H -0.11 0.24 -0.01 -0.55 8.40 7.96 1dtwA1 ALA 116 HA 0.07 0.15 0.35 -0.75 4.34 4.16 1dtwA1 ALA 116 HB3 0.02 0.05 0.05 -0.04 1.41 1.49 1dtwA1 GLY 117 H 0.01 0.03 -0.48 -0.55 8.43 7.44 1dtwA1 GLY 117 HA2 0.15 0.10 0.35 -0.51 4.01 4.10 1dtwA1 GLY 117 HA3 0.30 0.01 0.18 -0.51 4.01 3.99 1dtwA1 VAL 118 H -0.13 0.34 -0.31 -0.55 8.24 7.59 1dtwA1 VAL 118 HA 0.08 0.13 0.26 -0.75 4.13 3.85 1dtwA1 VAL 118 HB 0.13 0.05 0.03 -0.04 2.12 2.30 1dtwA1 VAL 118 HG13 0.17 0.03 -0.14 -0.04 0.97 0.99 1dtwA1 VAL 118 HG23 -0.39 -0.03 0.05 -0.04 0.95 0.54 1dtwA1 LEU 119 H 0.04 0.13 -0.38 -0.55 8.37 7.61 1dtwA1 LEU 119 HA 0.01 0.18 0.35 -0.75 4.35 4.13 1dtwA1 LEU 119 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 1dtwA1 LEU 119 HB3 -0.28 -0.02 -0.14 -0.04 1.64 1.16 1dtwA1 LEU 119 HG -0.70 -0.01 -0.14 -0.04 1.64 0.74 1dtwA1 LEU 119 HD13 -1.10 -0.01 -0.15 -0.04 0.93 -0.38 1dtwA1 LEU 119 HD23 -0.51 0.02 -0.13 -0.04 0.89 0.24 1dtwA1 MET 120 H 0.24 0.38 -0.09 -0.55 8.47 8.44 1dtwA1 MET 120 HA 0.30 0.06 0.33 -0.75 4.52 4.46 1dtwA1 MET 120 HB2 0.16 -0.02 0.08 -0.04 2.15 2.33 1dtwA1 MET 120 HB3 0.17 0.04 0.08 -0.04 2.03 2.28 1dtwA1 MET 120 HG2 0.12 0.04 0.03 -0.04 2.63 2.78 1dtwA1 MET 120 HG3 0.16 0.02 -0.06 -0.04 2.56 2.64 1dtwA1 MET 120 HE3 0.28 0.02 -0.00 -0.04 2.10 2.36 1dtwA1 TYR 121 H 0.25 0.59 -0.29 -0.55 8.29 8.29 1dtwA1 TYR 121 HA 0.07 -0.02 0.34 -0.75 4.56 4.19 1dtwA1 TYR 121 HB2 0.07 -0.10 0.01 -0.04 3.06 2.99 1dtwA1 TYR 121 HB3 0.07 0.19 -0.00 -0.04 2.98 3.20 1dtwA1 TYR 121 HD2 0.05 0.02 -0.22 -0.04 7.15 6.96 1dtwA1 TYR 121 HE2 0.04 0.04 -0.12 -0.04 6.85 6.76 1dtwA1 ARG 122 H 0.16 0.31 -0.32 -0.55 8.46 8.06 1dtwA1 ARG 122 HA -0.01 0.09 0.50 -0.75 4.34 4.17 1dtwA1 ARG 122 HB2 0.09 -0.05 0.12 -0.04 1.90 2.02 1dtwA1 ARG 122 HB3 0.06 -0.05 0.17 -0.04 1.80 1.94 1dtwA1 ARG 122 HG2 0.14 -0.02 -0.01 -0.04 1.67 1.73 1dtwA1 ARG 122 HG3 0.21 0.01 -0.02 -0.04 1.67 1.82 1dtwA1 ARG 122 HD2 0.16 -0.10 -0.05 -0.04 3.22 3.19 1dtwA1 ARG 122 HD3 0.12 0.06 0.08 -0.04 3.22 3.43 1dtwA1 ASP 123 H -0.01 0.25 -1.16 -0.55 8.40 6.94 1dtwA1 ASP 123 HA 0.02 0.06 0.24 -0.75 4.63 4.20 1dtwA1 ASP 123 HB2 -0.03 0.11 -0.31 -0.04 2.71 2.44 1dtwA1 ASP 123 HB3 -0.02 -0.11 0.15 -0.04 2.70 2.68 1dtwA1 TYR 124 H 0.11 0.38 -0.23 -0.55 8.29 8.00 1dtwA1 TYR 124 HA -0.19 0.13 0.46 -0.75 4.56 4.20 1dtwA1 TYR 124 HB2 -0.30 0.06 -0.12 -0.04 3.06 2.66 1dtwA1 TYR 124 HB3 -0.63 -0.13 -0.21 -0.04 2.98 1.98 1dtwA1 TYR 124 HD2 -1.49 0.01 -0.12 -0.04 7.15 5.51 1dtwA1 TYR 124 HE2 -0.45 -0.02 -0.16 -0.04 6.85 6.18 1dtwA1 PRO 125 HA -0.15 0.07 0.42 -0.51 4.44 4.26 1dtwA1 PRO 125 HB2 -0.45 -0.21 0.12 -0.04 2.28 1.69 1dtwA1 PRO 125 HB3 -0.21 0.05 0.11 -0.04 2.02 1.93 1dtwA1 PRO 125 HG2 -0.29 0.05 0.11 -0.04 2.03 1.86 1dtwA1 PRO 125 HG3 -0.19 0.15 0.11 -0.04 2.03 2.07 1dtwA1 PRO 125 HD2 -1.15 0.01 0.19 -0.04 3.68 2.69 1dtwA1 PRO 125 HD3 -0.24 0.36 0.32 -0.04 3.65 4.05 1dtwA1 LEU 126 H -0.02 0.22 0.17 -0.55 8.37 8.19 1dtwA1 LEU 126 HA 0.25 0.07 0.37 -0.75 4.35 4.29 1dtwA1 LEU 126 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 1dtwA1 LEU 126 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1dtwA1 LEU 126 HG 0.08 0.03 0.07 -0.04 1.64 1.78 1dtwA1 LEU 126 HD13 0.02 0.02 -0.13 -0.04 0.93 0.79 1dtwA1 LEU 126 HD23 0.12 -0.00 0.00 -0.04 0.89 0.97 1dtwA1 GLU 127 H -0.07 0.08 -0.24 -0.55 8.60 7.82 1dtwA1 GLU 127 HA -0.03 0.13 0.35 -0.75 4.29 4.00 1dtwA1 GLU 127 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1dtwA1 GLU 127 HB3 -0.12 -0.06 0.03 -0.04 1.99 1.80 1dtwA1 GLU 127 HG2 -0.07 -0.02 -0.27 -0.04 2.34 1.95 1dtwA1 GLU 127 HG3 -0.06 0.07 -0.03 -0.04 2.34 2.28 1dtwA1 LEU 128 H -0.30 0.16 -0.27 -0.55 8.37 7.41 1dtwA1 LEU 128 HA -0.08 0.07 0.41 -0.75 4.35 3.99 1dtwA1 LEU 128 HB2 -1.20 0.12 0.06 -0.04 1.64 0.58 1dtwA1 LEU 128 HB3 -0.27 -0.02 0.02 -0.04 1.64 1.33 1dtwA1 LEU 128 HG -0.36 -0.07 0.04 -0.04 1.64 1.22 1dtwA1 LEU 128 HD13 -0.31 0.01 0.06 -0.04 0.93 0.65 1dtwA1 LEU 128 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.71 1dtwA1 PHE 129 H -0.11 0.43 -0.22 -0.55 8.34 7.89 1dtwA1 PHE 129 HA -0.13 -0.01 0.38 -0.75 4.62 4.10 1dtwA1 PHE 129 HB2 -0.03 0.14 0.13 -0.04 3.15 3.36 1dtwA1 PHE 129 HB3 0.01 -0.03 -0.08 -0.04 3.06 2.93 1dtwA1 PHE 129 HD2 -0.74 -0.01 -0.08 -0.04 7.28 6.40 1dtwA1 PHE 129 HE2 -0.37 -0.00 -0.09 -0.04 7.38 6.88 1dtwA1 PHE 129 HZ -0.11 -0.02 -0.07 -0.04 7.32 7.07 1dtwA1 MET 130 H 0.18 0.52 -0.19 -0.55 8.47 8.44 1dtwA1 MET 130 HA 0.30 0.01 0.39 -0.75 4.52 4.47 1dtwA1 MET 130 HB2 0.10 0.12 0.07 -0.04 2.15 2.40 1dtwA1 MET 130 HB3 0.04 0.07 -0.09 -0.04 2.03 2.01 1dtwA1 MET 130 HG2 0.11 0.02 -0.21 -0.04 2.63 2.51 1dtwA1 MET 130 HG3 0.31 0.02 -0.02 -0.04 2.56 2.82 1dtwA1 MET 130 HE3 0.27 -0.01 -0.05 -0.04 2.10 2.27 1dtwA1 ALA 131 H 0.09 0.51 -0.12 -0.55 8.40 8.34 1dtwA1 ALA 131 HA 0.08 0.07 0.34 -0.75 4.34 4.08 1dtwA1 ALA 131 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 1dtwA1 GLN 132 H 0.22 0.51 -0.25 -0.55 8.47 8.40 1dtwA1 GLN 132 HA 0.16 -0.00 0.44 -0.75 4.36 4.20 1dtwA1 GLN 132 HB2 0.30 0.06 0.11 -0.04 2.15 2.58 1dtwA1 GLN 132 HB3 0.47 -0.03 0.05 -0.04 2.02 2.47 1dtwA1 GLN 132 HG2 0.17 -0.08 -0.02 -0.04 2.40 2.43 1dtwA1 GLN 132 HG3 0.29 -0.02 -0.16 -0.04 2.39 2.46 1dtwA1 GLN 132 HE21 0.09 0.38 -0.44 -0.04 6.97 6.96 1dtwA1 GLN 132 HE22 0.10 -0.15 -0.12 -0.04 7.69 7.48 1dtwA1 CYS 133 H 0.32 0.35 -0.08 -0.55 8.50 8.54 1dtwA1 CYS 133 HA 0.16 -0.08 0.43 -0.75 4.58 4.34 1dtwA1 CYS 133 HB2 0.24 0.13 0.13 -0.04 2.97 3.42 1dtwA1 CYS 133 HB3 0.09 0.02 0.08 -0.04 2.97 3.12 1dtwA1 TYR 134 H 0.28 0.33 -0.38 -0.55 8.29 7.97 1dtwA1 TYR 134 HA 0.02 0.14 0.73 -0.75 4.56 4.69 1dtwA1 TYR 134 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1dtwA1 TYR 134 HB3 -0.03 0.07 -0.01 -0.04 2.98 2.96 1dtwA1 TYR 134 HD2 -0.03 0.12 0.02 -0.04 7.15 7.22 1dtwA1 TYR 134 HE2 -0.09 -0.05 -0.02 -0.04 6.85 6.65 1dtwA1 GLY 135 H 0.14 0.24 -0.18 -0.55 8.43 8.07 1dtwA1 GLY 135 HA2 0.08 -0.16 0.42 -0.51 4.01 3.83 1dtwA1 GLY 135 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1dtwA1 ASN 136 H 0.09 0.11 -0.13 -0.55 8.53 8.05 1dtwA1 ASN 136 HA -0.01 0.22 0.50 -0.75 4.76 4.72 1dtwA1 ASN 136 HB2 -0.03 -0.02 -0.03 -0.04 2.88 2.75 1dtwA1 ASN 136 HB3 0.00 0.23 -0.07 -0.04 2.79 2.91 1dtwA1 ASN 136 HD21 -0.06 -0.18 0.01 -0.04 7.03 6.76 1dtwA1 ASN 136 HD22 -0.13 0.54 0.13 -0.04 7.74 8.24 1dtwA1 ILE 137 H -0.01 0.48 0.12 -0.55 8.25 8.30 1dtwA1 ILE 137 HA 0.03 0.10 0.40 -0.75 4.18 3.95 1dtwA1 ILE 137 HB 0.01 -0.06 -0.02 -0.04 1.89 1.77 1dtwA1 ILE 137 HG12 -0.02 0.17 0.14 -0.04 1.49 1.74 1dtwA1 ILE 137 HG13 -0.01 -0.12 0.00 -0.04 1.21 1.04 1dtwA1 ILE 137 HG23 0.02 0.07 -0.12 -0.04 0.93 0.87 1dtwA1 ILE 137 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.84 1dtwA1 SER 138 H -0.01 0.12 -0.16 -0.55 8.46 7.87 1dtwA1 SER 138 HA -0.00 0.11 0.31 -0.75 4.49 4.15 1dtwA1 SER 138 HB2 -0.02 0.01 -0.03 -0.04 3.95 3.87 1dtwA1 SER 138 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.80 1dtwA1 ASP 139 H 0.03 0.36 -0.69 -0.55 8.40 7.56 1dtwA1 ASP 139 HA 0.06 -0.03 0.41 -0.75 4.63 4.31 1dtwA1 ASP 139 HB2 0.09 0.14 -0.32 -0.04 2.71 2.58 1dtwA1 ASP 139 HB3 0.06 0.23 0.06 -0.04 2.70 3.01 1dtwA1 LEU 140 H 0.06 0.00 0.23 -0.55 8.37 8.11 1dtwA1 LEU 140 HA 0.03 0.17 0.39 -0.75 4.35 4.19 1dtwA1 LEU 140 HB2 0.05 0.00 -0.03 -0.04 1.64 1.62 1dtwA1 LEU 140 HB3 0.03 0.02 0.14 -0.04 1.64 1.79 1dtwA1 LEU 140 HG 0.05 -0.07 0.09 -0.04 1.64 1.66 1dtwA1 LEU 140 HD13 0.01 0.04 0.06 -0.04 0.93 1.00 1dtwA1 LEU 140 HD23 0.07 0.01 0.18 -0.04 0.89 1.11 1dtwA1 GLY 141 H 0.07 -0.05 -0.43 -0.55 8.43 7.48 1dtwA1 GLY 141 HA2 0.05 0.16 0.52 -0.51 4.01 4.23 1dtwA1 GLY 141 HA3 0.07 -0.02 0.22 -0.51 4.01 3.77 1dtwA1 LYS 142 H 0.05 0.37 -0.43 -0.55 8.42 7.86 1dtwA1 LYS 142 HA 0.05 0.16 0.25 -0.75 4.32 4.02 1dtwA1 LYS 142 HB2 0.04 0.18 0.13 -0.04 1.87 2.18 1dtwA1 LYS 142 HB3 0.05 -0.05 0.11 -0.04 1.79 1.86 1dtwA1 LYS 142 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 1dtwA1 LYS 142 HG3 0.04 0.01 -0.68 -0.04 1.46 0.80 1dtwA1 LYS 142 HD2 0.04 0.07 -0.11 -0.04 1.69 1.64 1dtwA1 LYS 142 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 1dtwA1 LYS 142 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.92 1dtwA1 LYS 142 HE3 0.03 0.07 -0.04 -0.04 2.99 3.01 1dtwA1 GLY 143 H 0.06 -0.06 -0.13 -0.55 8.43 7.76 1dtwA1 GLY 143 HA2 0.06 -0.01 0.31 -0.51 4.01 3.86 1dtwA1 GLY 143 HA3 0.06 0.21 0.39 -0.51 4.01 4.16 1dtwA1 ARG 144 H 0.03 0.11 -0.62 -0.55 8.46 7.43 1dtwA1 ARG 144 HA 0.00 0.15 0.57 -0.75 4.34 4.31 1dtwA1 ARG 144 HB2 0.01 0.01 0.03 -0.04 1.90 1.90 1dtwA1 ARG 144 HB3 -0.02 -0.09 0.04 -0.04 1.80 1.69 1dtwA1 ARG 144 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.57 1dtwA1 ARG 144 HG3 0.02 0.22 -0.06 -0.04 1.67 1.82 1dtwA1 ARG 144 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1dtwA1 ARG 144 HD3 -0.00 -0.08 0.00 -0.04 3.22 3.09 1dtwA1 GLN 145 H -0.00 0.03 -0.14 -0.55 8.47 7.81 1dtwA1 GLN 145 HA -0.13 0.20 0.96 -0.75 4.36 4.64 1dtwA1 GLN 145 HB2 -0.03 0.01 0.00 -0.04 2.15 2.10 1dtwA1 GLN 145 HB3 -0.32 -0.08 0.10 -0.04 2.02 1.67 1dtwA1 GLN 145 HG2 -0.10 0.06 -0.10 -0.04 2.40 2.22 1dtwA1 GLN 145 HG3 -0.03 -0.02 -0.14 -0.04 2.39 2.16 1dtwA1 GLN 145 HE21 0.08 0.24 -0.01 -0.04 6.97 7.25 1dtwA1 GLN 145 HE22 0.04 -0.06 -0.04 -0.04 7.69 7.59 1dtwA1 MET 146 H -0.39 0.02 0.09 -0.55 8.47 7.65 1dtwA1 MET 146 HA -0.04 0.16 0.37 -0.75 4.52 4.26 1dtwA1 MET 146 HB2 -0.24 -0.07 0.03 -0.04 2.15 1.84 1dtwA1 MET 146 HB3 -0.04 0.03 0.07 -0.04 2.03 2.04 1dtwA1 MET 146 HG2 -0.16 0.05 0.02 -0.04 2.63 2.49 1dtwA1 MET 146 HG3 -0.22 -0.01 0.05 -0.04 2.56 2.35 1dtwA1 MET 146 HE3 -0.84 -0.01 -0.02 -0.04 2.10 1.19 1dtwA1 PRO 147 HA 0.14 0.08 0.30 -0.51 4.44 4.44 1dtwA1 PRO 147 HB2 0.23 0.02 -0.01 -0.04 2.28 2.47 1dtwA1 PRO 147 HB3 0.18 -0.06 0.21 -0.04 2.02 2.31 1dtwA1 PRO 147 HG2 0.11 -0.13 0.23 -0.04 2.03 2.19 1dtwA1 PRO 147 HG3 0.07 0.42 0.25 -0.04 2.03 2.73 1dtwA1 PRO 147 HD2 0.22 -0.03 0.16 -0.04 3.68 3.98 1dtwA1 PRO 147 HD3 0.06 0.20 0.22 -0.04 3.65 4.09 1dtwA1 VAL 148 H -0.08 0.14 0.05 -0.55 8.24 7.81 1dtwA1 VAL 148 HA -1.16 -0.05 0.34 -0.75 4.13 2.51 1dtwA1 VAL 148 HB -0.11 0.44 0.06 -0.04 2.12 2.47 1dtwA1 VAL 148 HG13 -0.28 -0.04 0.08 -0.04 0.97 0.69 1dtwA1 VAL 148 HG23 -0.31 -0.06 -0.04 -0.04 0.95 0.49 1dtwA1 HIS 149 H 0.03 0.40 -0.73 -0.55 8.41 7.57 1dtwA1 HIS 149 HA -0.05 0.05 0.49 -0.75 4.63 4.36 1dtwA1 HIS 149 HB2 -0.02 0.15 0.02 -0.04 3.26 3.38 1dtwA1 HIS 149 HB3 0.01 0.14 0.06 -0.04 3.20 3.37 1dtwA1 HIS 149 HD2 0.03 0.07 -0.33 -0.04 6.97 6.70 1dtwA1 HIS 149 HE1 -0.17 -0.05 -0.09 -0.04 7.75 7.40 1dtwA1 TYR 150 H -0.31 0.33 -0.31 -0.55 8.29 7.46 1dtwA1 TYR 150 HA 0.01 0.09 0.34 -0.75 4.56 4.25 1dtwA1 TYR 150 HB2 -0.37 -0.02 -0.09 -0.04 3.06 2.53 1dtwA1 TYR 150 HB3 -0.38 -0.02 -0.00 -0.04 2.98 2.53 1dtwA1 TYR 150 HD2 0.06 0.00 -0.08 -0.04 7.15 7.09 1dtwA1 TYR 150 HE2 0.15 0.02 0.06 -0.04 6.85 7.04 1dtwA1 GLY 151 H -0.07 0.23 0.12 -0.55 8.43 8.16 1dtwA1 GLY 151 HA2 0.17 0.24 0.29 -0.51 4.01 4.20 1dtwA1 GLY 151 HA3 0.09 0.05 0.30 -0.51 4.01 3.94 1dtwA1 CYS 152 H 0.06 0.64 0.08 -0.55 8.50 8.73 1dtwA1 CYS 152 HA 0.01 0.10 0.58 -0.75 4.58 4.52 1dtwA1 CYS 152 HB2 -0.29 0.09 -0.22 -0.04 2.97 2.51 1dtwA1 CYS 152 HB3 -0.10 -0.02 0.02 -0.04 2.97 2.82 1dtwA1 LYS 153 H 0.01 0.22 0.11 -0.55 8.42 8.20 1dtwA1 LYS 153 HA 0.01 0.12 0.48 -0.75 4.32 4.17 1dtwA1 LYS 153 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1dtwA1 LYS 153 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1dtwA1 LYS 153 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 1dtwA1 LYS 153 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 1dtwA1 LYS 153 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1dtwA1 LYS 153 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1dtwA1 LYS 153 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 1dtwA1 LYS 153 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1dtwA1 GLU 154 H -0.05 -0.01 -0.13 -0.55 8.60 7.87 1dtwA1 GLU 154 HA -0.19 0.18 0.49 -0.75 4.29 4.02 1dtwA1 GLU 154 HB2 -0.04 -0.09 0.08 -0.04 2.09 2.00 1dtwA1 GLU 154 HB3 -0.07 0.10 -0.05 -0.04 1.99 1.93 1dtwA1 GLU 154 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 1dtwA1 GLU 154 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.21 1dtwA1 ARG 155 H -0.09 -0.04 -0.22 -0.55 8.46 7.55 1dtwA1 ARG 155 HA -0.09 0.24 0.64 -0.75 4.34 4.38 1dtwA1 ARG 155 HB2 -0.01 -0.07 -0.08 -0.04 1.90 1.69 1dtwA1 ARG 155 HB3 0.02 0.12 0.09 -0.04 1.80 1.99 1dtwA1 ARG 155 HG2 0.01 -0.22 -0.02 -0.04 1.67 1.41 1dtwA1 ARG 155 HG3 0.03 -0.07 -0.07 -0.04 1.67 1.53 1dtwA1 ARG 155 HD2 0.03 0.41 -0.05 -0.04 3.22 3.57 1dtwA1 ARG 155 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.00 1dtwA1 HIS 156 H -0.32 0.03 -0.91 -0.55 8.41 6.66 1dtwA1 HIS 156 HA 0.01 -0.01 0.24 -0.75 4.63 4.12 1dtwA1 HIS 156 HB2 0.04 0.30 -0.02 -0.04 3.26 3.54 1dtwA1 HIS 156 HB3 0.01 -0.13 0.04 -0.04 3.20 3.08 1dtwA1 HIS 156 HD2 0.02 -0.08 0.03 -0.04 6.97 6.89 1dtwA1 HIS 156 HE1 0.02 -0.12 -0.01 -0.04 7.75 7.60 1dtwA1 PHE 157 H 0.11 0.54 -0.07 -0.55 8.34 8.37 1dtwA1 PHE 157 HA -0.06 0.21 0.90 -0.75 4.62 4.91 1dtwA1 PHE 157 HB2 -0.08 0.13 -0.23 -0.04 3.15 2.92 1dtwA1 PHE 157 HB3 -0.14 -0.22 0.02 -0.04 3.06 2.68 1dtwA1 PHE 157 HD2 -0.06 0.04 -0.39 -0.04 7.28 6.83 1dtwA1 PHE 157 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 1dtwA1 PHE 157 HZ -0.04 -0.18 -0.22 -0.04 7.32 6.84 1dtwA1 VAL 158 H -0.42 0.58 0.13 -0.55 8.24 7.98 1dtwA1 VAL 158 HA -0.17 -0.06 0.34 -0.75 4.13 3.49 1dtwA1 VAL 158 HB -0.79 -0.09 0.17 -0.04 2.12 1.37 1dtwA1 VAL 158 HG13 -0.27 0.04 -0.11 -0.04 0.97 0.59 1dtwA1 VAL 158 HG23 -1.54 0.04 -0.01 -0.04 0.95 -0.59 1dtwA1 THR 159 H 0.00 0.04 0.15 -0.55 8.28 7.92 1dtwA1 THR 159 HA 0.17 0.17 0.48 -0.75 4.39 4.45 1dtwA1 THR 159 HB 0.05 -0.05 0.07 -0.04 4.32 4.35 1dtwA1 THR 159 HG23 0.09 0.07 -0.19 -0.04 1.22 1.15 1dtwA1 ILE 160 H 0.22 0.45 0.14 -0.55 8.25 8.51 1dtwA1 ILE 160 HA 0.12 0.03 0.45 -0.75 4.18 4.02 1dtwA1 ILE 160 HB 0.15 -0.02 0.05 -0.04 1.89 2.02 1dtwA1 ILE 160 HG12 0.13 0.00 -0.38 -0.04 1.49 1.20 1dtwA1 ILE 160 HG13 0.39 0.14 -0.11 -0.04 1.21 1.58 1dtwA1 ILE 160 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 1dtwA1 ILE 160 HD13 0.25 -0.07 -0.23 -0.04 0.88 0.80 1dtwA1 SER 161 H 0.14 0.21 0.20 -0.55 8.46 8.45 1dtwA1 SER 161 HA 0.22 0.18 0.78 -0.75 4.49 4.93 1dtwA1 SER 161 HB2 0.08 -0.07 0.10 -0.04 3.95 4.02 1dtwA1 SER 161 HB3 0.09 0.12 -0.08 -0.04 3.93 4.01 1dtwA1 SER 162 H 0.14 0.14 0.12 -0.55 8.46 8.31 1dtwA1 SER 162 HA 0.24 0.11 0.46 -0.75 4.49 4.54 1dtwA1 SER 162 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 1dtwA1 SER 162 HB3 0.08 -0.05 0.04 -0.04 3.93 3.97 1dtwA1 PRO 163 HA 0.05 -0.00 0.47 -0.51 4.44 4.45 1dtwA1 PRO 163 HB2 0.04 -0.03 0.09 -0.04 2.28 2.33 1dtwA1 PRO 163 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1dtwA1 PRO 163 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 1dtwA1 PRO 163 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1dtwA1 PRO 163 HD2 0.07 0.08 -0.05 -0.04 3.68 3.74 1dtwA1 PRO 163 HD3 0.05 0.03 0.17 -0.04 3.65 3.86 1dtwA1 LEU 164 H 0.07 0.10 0.28 -0.55 8.37 8.28 1dtwA1 LEU 164 HA 0.09 0.09 0.47 -0.75 4.35 4.24 1dtwA1 LEU 164 HB2 0.07 0.02 0.20 -0.04 1.64 1.89 1dtwA1 LEU 164 HB3 0.05 -0.04 0.01 -0.04 1.64 1.61 1dtwA1 LEU 164 HG 0.14 -0.15 0.10 -0.04 1.64 1.69 1dtwA1 LEU 164 HD13 0.30 0.04 0.09 -0.04 0.93 1.32 1dtwA1 LEU 164 HD23 0.12 -0.00 0.01 -0.04 0.89 0.98 1dtwA1 ALA 165 H 0.04 0.13 0.19 -0.55 8.40 8.22 1dtwA1 ALA 165 HA -0.03 0.00 0.32 -0.75 4.34 3.87 1dtwA1 ALA 165 HB3 -0.09 0.07 -0.01 -0.04 1.41 1.34 1dtwA1 THR 166 H 0.02 0.38 -0.57 -0.55 8.28 7.56 1dtwA1 THR 166 HA -0.04 0.05 0.33 -0.75 4.39 3.98 1dtwA1 THR 166 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1dtwA1 THR 166 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 1dtwA1 GLN 167 H 0.06 0.09 -0.25 -0.55 8.47 7.82 1dtwA1 GLN 167 HA 0.09 0.11 0.37 -0.75 4.36 4.18 1dtwA1 GLN 167 HB2 0.37 -0.00 0.01 -0.04 2.15 2.48 1dtwA1 GLN 167 HB3 0.17 0.08 0.05 -0.04 2.02 2.27 1dtwA1 GLN 167 HG2 0.15 0.01 -0.38 -0.04 2.40 2.14 1dtwA1 GLN 167 HG3 0.20 0.07 -0.26 -0.04 2.39 2.36 1dtwA1 GLN 167 HE21 0.09 -0.28 0.01 -0.04 6.97 6.75 1dtwA1 GLN 167 HE22 0.14 0.06 -0.60 -0.04 7.69 7.25 1dtwA1 ILE 168 H -0.02 0.17 -0.49 -0.55 8.25 7.36 1dtwA1 ILE 168 HA 0.04 0.03 0.23 -0.75 4.18 3.73 1dtwA1 ILE 168 HB -0.17 0.18 -0.03 -0.04 1.89 1.84 1dtwA1 ILE 168 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.26 1dtwA1 ILE 168 HG13 -0.08 -0.13 -0.08 -0.04 1.21 0.88 1dtwA1 ILE 168 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1dtwA1 ILE 168 HD13 -0.64 -0.02 -0.12 -0.04 0.88 0.06 1dtwA1 PRO 169 HA -0.14 0.08 0.39 -0.51 4.44 4.26 1dtwA1 PRO 169 HB2 -0.17 0.06 -0.05 -0.04 2.28 2.08 1dtwA1 PRO 169 HB3 -0.32 0.03 -0.01 -0.04 2.02 1.68 1dtwA1 PRO 169 HG2 -0.16 -0.03 0.07 -0.04 2.03 1.87 1dtwA1 PRO 169 HG3 -0.20 0.17 0.12 -0.04 2.03 2.09 1dtwA1 PRO 169 HD2 -0.09 0.44 -0.08 -0.04 3.68 3.90 1dtwA1 PRO 169 HD3 -0.13 0.15 0.03 -0.04 3.65 3.66 1dtwA1 GLN 170 H -0.11 0.27 -0.37 -0.55 8.47 7.73 1dtwA1 GLN 170 HA -0.09 0.03 0.38 -0.75 4.36 3.93 1dtwA1 GLN 170 HB2 -0.05 0.08 0.15 -0.04 2.15 2.29 1dtwA1 GLN 170 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.96 1dtwA1 GLN 170 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 1dtwA1 GLN 170 HG3 -0.02 0.01 0.02 -0.04 2.39 2.36 1dtwA1 GLN 170 HE21 0.05 -0.06 -0.15 -0.04 6.97 6.77 1dtwA1 GLN 170 HE22 0.01 0.00 -0.07 -0.04 7.69 7.60 1dtwA1 ALA 171 H -0.42 0.82 -0.10 -0.55 8.40 8.16 1dtwA1 ALA 171 HA -1.46 -0.02 0.29 -0.75 4.34 2.40 1dtwA1 ALA 171 HB3 -0.44 0.03 -0.04 -0.04 1.41 0.92 1dtwA1 VAL 172 H -0.12 0.44 -0.23 -0.55 8.24 7.78 1dtwA1 VAL 172 HA -0.05 0.02 0.27 -0.75 4.13 3.62 1dtwA1 VAL 172 HB -0.00 0.09 0.10 -0.04 2.12 2.26 1dtwA1 VAL 172 HG13 0.12 -0.02 -0.29 -0.04 0.97 0.74 1dtwA1 VAL 172 HG23 0.20 0.11 0.01 -0.04 0.95 1.23 1dtwA1 GLY 173 H -0.08 0.49 -0.26 -0.55 8.43 8.04 1dtwA1 GLY 173 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 1dtwA1 GLY 173 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1dtwA1 ALA 174 H -0.09 0.62 -0.12 -0.55 8.40 8.27 1dtwA1 ALA 174 HA 0.07 -0.04 0.37 -0.75 4.34 3.98 1dtwA1 ALA 174 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 1dtwA1 ALA 175 H -0.04 0.54 -0.29 -0.55 8.40 8.06 1dtwA1 ALA 175 HA -0.01 -0.00 0.33 -0.75 4.34 3.91 1dtwA1 ALA 175 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.25 1dtwA1 TYR 176 H 0.15 0.46 -0.25 -0.55 8.29 8.10 1dtwA1 TYR 176 HA -0.00 0.10 0.42 -0.75 4.56 4.33 1dtwA1 TYR 176 HB2 0.02 0.04 0.09 -0.04 3.06 3.16 1dtwA1 TYR 176 HB3 0.02 0.06 0.16 -0.04 2.98 3.17 1dtwA1 TYR 176 HD2 0.01 0.05 -0.10 -0.04 7.15 7.07 1dtwA1 TYR 176 HE2 0.01 0.05 0.02 -0.04 6.85 6.88 1dtwA1 ALA 177 H 0.13 0.53 -0.09 -0.55 8.40 8.43 1dtwA1 ALA 177 HA 0.04 -0.04 0.35 -0.75 4.34 3.93 1dtwA1 ALA 177 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1dtwA1 ALA 178 H 0.00 0.55 -0.20 -0.55 8.40 8.21 1dtwA1 ALA 178 HA -0.02 -0.08 0.35 -0.75 4.34 3.83 1dtwA1 ALA 178 HB3 -0.02 0.07 0.11 -0.04 1.41 1.53 1dtwA1 LYS 179 H -0.09 0.67 0.02 -0.55 8.42 8.47 1dtwA1 LYS 179 HA -0.08 -0.07 0.43 -0.75 4.32 3.85 1dtwA1 LYS 179 HB2 -0.12 0.05 0.26 -0.04 1.87 2.02 1dtwA1 LYS 179 HB3 -0.33 0.11 0.25 -0.04 1.79 1.77 1dtwA1 LYS 179 HG2 -0.14 -0.09 -0.07 -0.04 1.46 1.12 1dtwA1 LYS 179 HG3 -0.08 -0.06 0.12 -0.04 1.46 1.40 1dtwA1 LYS 179 HD2 -0.05 -0.03 0.12 -0.04 1.69 1.68 1dtwA1 LYS 179 HD3 -0.07 0.23 0.24 -0.04 1.68 2.04 1dtwA1 LYS 179 HE2 -0.52 -0.06 0.09 -0.04 2.99 2.46 1dtwA1 LYS 179 HE3 -0.20 -0.15 0.03 -0.04 2.99 2.63 1dtwA1 ARG 180 H -0.24 0.54 -0.12 -0.55 8.46 8.09 1dtwA1 ARG 180 HA -0.13 -0.01 0.44 -0.75 4.34 3.89 1dtwA1 ARG 180 HB2 -0.11 0.20 0.17 -0.04 1.90 2.12 1dtwA1 ARG 180 HB3 -0.07 -0.11 0.05 -0.04 1.80 1.63 1dtwA1 ARG 180 HG2 -0.41 0.02 0.07 -0.04 1.67 1.31 1dtwA1 ARG 180 HG3 -0.27 -0.02 0.00 -0.04 1.67 1.34 1dtwA1 ARG 180 HD2 -0.07 -0.01 0.06 -0.04 3.22 3.16 1dtwA1 ARG 180 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 1dtwA1 ALA 181 H -0.06 0.62 -0.13 -0.55 8.40 8.28 1dtwA1 ALA 181 HA -0.03 0.04 0.62 -0.75 4.34 4.22 1dtwA1 ALA 181 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.43 1dtwA1 ASN 182 H -0.05 0.54 -0.19 -0.55 8.53 8.29 1dtwA1 ASN 182 HA -0.03 0.06 0.37 -0.75 4.76 4.40 1dtwA1 ASN 182 HB2 -0.02 0.05 -0.38 -0.04 2.88 2.48 1dtwA1 ASN 182 HB3 -0.02 -0.06 0.33 -0.04 2.79 3.00 1dtwA1 ASN 182 HD21 -0.02 -0.03 0.06 -0.04 7.03 7.00 1dtwA1 ASN 182 HD22 -0.02 -0.05 0.09 -0.04 7.74 7.73 1dtwA1 ALA 183 H -0.03 0.28 -0.13 -0.55 8.40 7.97 1dtwA1 ALA 183 HA -0.02 0.15 0.35 -0.75 4.34 4.06 1dtwA1 ALA 183 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42 1dtwA1 ASN 184 H -0.03 0.16 -0.34 -0.55 8.53 7.78 1dtwA1 ASN 184 HA -0.02 0.07 0.25 -0.75 4.76 4.30 1dtwA1 ASN 184 HB2 -0.01 -0.00 -0.02 -0.04 2.88 2.80 1dtwA1 ASN 184 HB3 -0.02 0.22 -0.07 -0.04 2.79 2.88 1dtwA1 ASN 184 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.95 1dtwA1 ASN 184 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 1dtwA1 ARG 185 H -0.03 -0.10 -0.75 -0.55 8.46 7.03 1dtwA1 ARG 185 HA -0.03 0.10 0.76 -0.75 4.34 4.41 1dtwA1 ARG 185 HB2 -0.04 0.08 -0.09 -0.04 1.90 1.81 1dtwA1 ARG 185 HB3 -0.04 -0.08 -0.02 -0.04 1.80 1.62 1dtwA1 ARG 185 HG2 -0.04 0.21 -0.03 -0.04 1.67 1.78 1dtwA1 ARG 185 HG3 -0.06 -0.08 -0.12 -0.04 1.67 1.38 1dtwA1 ARG 185 HD2 -0.04 -0.08 -0.03 -0.04 3.22 3.02 1dtwA1 ARG 185 HD3 -0.09 -0.02 0.09 -0.04 3.22 3.16 1dtwA1 VAL 186 H -0.03 0.08 0.18 -0.55 8.24 7.92 1dtwA1 VAL 186 HA -0.04 0.34 0.89 -0.75 4.13 4.57 1dtwA1 VAL 186 HB -0.05 0.03 -0.06 -0.04 2.12 2.01 1dtwA1 VAL 186 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.66 1dtwA1 VAL 186 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.71 1dtwA1 VAL 187 H -0.06 0.47 0.29 -0.55 8.24 8.39 1dtwA1 VAL 187 HA 0.02 0.26 1.03 -0.75 4.13 4.68 1dtwA1 VAL 187 HB -0.07 -0.03 0.03 -0.04 2.12 2.01 1dtwA1 VAL 187 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 1dtwA1 VAL 187 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 1dtwA1 ILE 188 H 0.03 0.74 0.33 -0.55 8.25 8.80 1dtwA1 ILE 188 HA -0.13 0.23 1.10 -0.75 4.18 4.64 1dtwA1 ILE 188 HB -0.10 0.03 -0.08 -0.04 1.89 1.70 1dtwA1 ILE 188 HG12 -0.90 -0.11 -0.22 -0.04 1.49 0.22 1dtwA1 ILE 188 HG13 -0.27 0.09 -0.01 -0.04 1.21 0.99 1dtwA1 ILE 188 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1dtwA1 ILE 188 HD13 -0.33 -0.01 -0.15 -0.04 0.88 0.35 1dtwA1 CYS 189 H -0.08 0.63 0.30 -0.55 8.50 8.81 1dtwA1 CYS 189 HA 0.17 0.33 1.14 -0.75 4.58 5.46 1dtwA1 CYS 189 HB2 0.03 0.03 -0.16 -0.04 2.97 2.83 1dtwA1 CYS 189 HB3 0.26 0.01 0.14 -0.04 2.97 3.33 1dtwA1 TYR 190 H 0.35 0.57 0.33 -0.55 8.29 8.99 1dtwA1 TYR 190 HA 0.06 0.37 0.88 -0.75 4.56 5.11 1dtwA1 TYR 190 HB2 0.01 -0.18 0.13 -0.04 3.06 2.98 1dtwA1 TYR 190 HB3 0.02 -0.07 0.07 -0.04 2.98 2.95 1dtwA1 TYR 190 HD2 -0.01 0.08 -0.06 -0.04 7.15 7.12 1dtwA1 TYR 190 HE2 -0.54 0.07 -0.10 -0.04 6.85 6.24 1dtwA1 PHE 191 H -0.18 0.52 0.38 -0.55 8.34 8.51 1dtwA1 PHE 191 HA 0.03 -0.05 0.51 -0.75 4.62 4.35 1dtwA1 PHE 191 HB2 0.03 -0.09 0.03 -0.04 3.15 3.08 1dtwA1 PHE 191 HB3 0.07 0.17 -0.11 -0.04 3.06 3.16 1dtwA1 PHE 191 HD2 0.10 0.12 -0.44 -0.04 7.28 7.02 1dtwA1 PHE 191 HE2 0.21 0.01 -0.12 -0.04 7.38 7.44 1dtwA1 PHE 191 HZ 0.26 0.04 -0.21 -0.04 7.32 7.36 1dtwA1 GLY 192 H 0.12 0.09 0.20 -0.55 8.43 8.29 1dtwA1 GLY 192 HA2 0.06 0.20 0.73 -0.51 4.01 4.50 1dtwA1 GLY 192 HA3 0.10 0.03 0.46 -0.51 4.01 4.09 1dtwA1 GLU 193 H 0.10 0.32 0.21 -0.55 8.60 8.69 1dtwA1 GLU 193 HA 0.15 0.13 0.33 -0.75 4.29 4.14 1dtwA1 GLU 193 HB2 0.16 0.04 0.05 -0.04 2.09 2.29 1dtwA1 GLU 193 HB3 0.11 -0.08 0.14 -0.04 1.99 2.12 1dtwA1 GLU 193 HG2 0.21 0.13 -0.44 -0.04 2.34 2.20 1dtwA1 GLU 193 HG3 0.23 -0.01 -0.08 -0.04 2.34 2.43 1dtwA1 GLY 194 H 0.12 0.03 -0.22 -0.55 8.43 7.81 1dtwA1 GLY 194 HA2 0.09 0.18 0.37 -0.51 4.01 4.14 1dtwA1 GLY 194 HA3 0.08 0.04 0.24 -0.51 4.01 3.86 1dtwA1 ALA 195 H 0.12 -0.02 -0.17 -0.55 8.40 7.77 1dtwA1 ALA 195 HA 0.04 0.08 0.34 -0.75 4.34 4.05 1dtwA1 ALA 195 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 1dtwA1 ALA 196 H 0.11 0.24 -0.64 -0.55 8.40 7.57 1dtwA1 ALA 196 HA -0.25 -0.00 0.28 -0.75 4.34 3.61 1dtwA1 ALA 196 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 1dtwA1 SER 197 H -0.00 0.41 -0.58 -0.55 8.46 7.74 1dtwA1 SER 197 HA -0.04 0.11 0.56 -0.75 4.49 4.37 1dtwA1 SER 197 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1dtwA1 SER 197 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.94 1dtwA1 GLU 198 H -0.07 0.43 -0.17 -0.55 8.60 8.25 1dtwA1 GLU 198 HA -0.05 0.05 0.40 -0.75 4.29 3.93 1dtwA1 GLU 198 HB2 -0.05 0.17 0.16 -0.04 2.09 2.33 1dtwA1 GLU 198 HB3 -0.10 -0.17 0.00 -0.04 1.99 1.67 1dtwA1 GLU 198 HG2 -0.03 0.23 0.01 -0.04 2.34 2.51 1dtwA1 GLU 198 HG3 -0.05 -0.17 0.09 -0.04 2.34 2.17 1dtwA1 GLY 199 H -0.05 0.16 0.18 -0.55 8.43 8.17 1dtwA1 GLY 199 HA2 -0.05 0.15 0.43 -0.51 4.01 4.02 1dtwA1 GLY 199 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 1dtwA1 ASP 200 H -0.09 0.09 -0.22 -0.55 8.40 7.63 1dtwA1 ASP 200 HA -0.13 0.07 0.35 -0.75 4.63 4.17 1dtwA1 ASP 200 HB2 -0.11 -0.02 -0.12 -0.04 2.71 2.42 1dtwA1 ASP 200 HB3 -0.13 0.10 -0.01 -0.04 2.70 2.61 1dtwA1 ALA 201 H -0.22 0.31 -0.48 -0.55 8.40 7.46 1dtwA1 ALA 201 HA -0.53 0.01 0.40 -0.75 4.34 3.46 1dtwA1 ALA 201 HB3 -0.56 0.06 0.01 -0.04 1.41 0.88 1dtwA1 HIS 202 H -0.16 0.31 -0.16 -0.55 8.41 7.86 1dtwA1 HIS 202 HA -0.33 0.03 0.30 -0.75 4.63 3.88 1dtwA1 HIS 202 HB2 -0.09 0.03 0.10 -0.04 3.26 3.25 1dtwA1 HIS 202 HB3 -0.09 0.15 0.16 -0.04 3.20 3.38 1dtwA1 HIS 202 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.86 1dtwA1 HIS 202 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73 1dtwA1 ALA 203 H -0.08 0.39 -0.21 -0.55 8.40 7.95 1dtwA1 ALA 203 HA -0.03 0.02 0.38 -0.75 4.34 3.96 1dtwA1 ALA 203 HB3 -0.23 0.02 0.06 -0.04 1.41 1.22 1dtwA1 GLY 204 H -0.23 0.72 -0.13 -0.55 8.43 8.25 1dtwA1 GLY 204 HA2 -0.08 -0.04 0.24 -0.51 4.01 3.62 1dtwA1 GLY 204 HA3 -0.11 -0.01 0.15 -0.51 4.01 3.53 1dtwA1 PHE 205 H -0.23 0.60 -0.15 -0.55 8.34 8.01 1dtwA1 PHE 205 HA -0.40 0.02 0.38 -0.75 4.62 3.86 1dtwA1 PHE 205 HB2 -1.16 0.09 0.05 -0.04 3.15 2.08 1dtwA1 PHE 205 HB3 -0.99 0.02 -0.12 -0.04 3.06 1.93 1dtwA1 PHE 205 HD2 -0.94 -0.03 -0.16 -0.04 7.28 6.10 1dtwA1 PHE 205 HE2 -0.67 -0.06 -0.12 -0.04 7.38 6.49 1dtwA1 PHE 205 HZ -0.11 -0.10 -0.13 -0.04 7.32 6.94 1dtwA1 ASN 206 H -0.12 0.47 -0.10 -0.55 8.53 8.24 1dtwA1 ASN 206 HA 0.19 0.11 0.51 -0.75 4.76 4.81 1dtwA1 ASN 206 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 1dtwA1 ASN 206 HB3 0.11 0.00 0.16 -0.04 2.79 3.03 1dtwA1 ASN 206 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1dtwA1 ASN 206 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1dtwA1 PHE 207 H 0.42 0.59 0.01 -0.55 8.34 8.81 1dtwA1 PHE 207 HA -0.02 0.00 0.34 -0.75 4.62 4.18 1dtwA1 PHE 207 HB2 -0.02 0.11 0.08 -0.04 3.15 3.28 1dtwA1 PHE 207 HB3 -0.03 -0.00 -0.11 -0.04 3.06 2.88 1dtwA1 PHE 207 HD2 -0.06 0.07 0.03 -0.04 7.28 7.27 1dtwA1 PHE 207 HE2 -0.05 -0.03 -0.02 -0.04 7.38 7.24 1dtwA1 PHE 207 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1dtwA1 ALA 208 H 0.22 0.45 -0.28 -0.55 8.40 8.24 1dtwA1 ALA 208 HA 0.12 -0.02 0.31 -0.75 4.34 3.99 1dtwA1 ALA 208 HB3 0.24 0.03 0.07 -0.04 1.41 1.71 1dtwA1 ALA 209 H 0.09 0.41 -0.20 -0.55 8.40 8.16 1dtwA1 ALA 209 HA 0.02 0.06 0.63 -0.75 4.34 4.29 1dtwA1 ALA 209 HB3 0.05 -0.02 0.15 -0.04 1.41 1.56 1dtwA1 THR 210 H 0.02 0.73 0.12 -0.55 8.28 8.61 1dtwA1 THR 210 HA -0.02 0.02 0.42 -0.75 4.39 4.05 1dtwA1 THR 210 HB -0.14 0.01 0.08 -0.04 4.32 4.23 1dtwA1 THR 210 HG23 -0.14 -0.03 -0.08 -0.04 1.22 0.93 1dtwA1 LEU 211 H 0.02 0.56 -0.28 -0.55 8.37 8.12 1dtwA1 LEU 211 HA 0.02 0.11 0.86 -0.75 4.35 4.59 1dtwA1 LEU 211 HB2 0.05 0.08 -0.06 -0.04 1.64 1.68 1dtwA1 LEU 211 HB3 0.03 -0.05 0.07 -0.04 1.64 1.64 1dtwA1 LEU 211 HG -0.16 -0.05 -0.18 -0.04 1.64 1.20 1dtwA1 LEU 211 HD13 -0.14 -0.04 -0.08 -0.04 0.93 0.63 1dtwA1 LEU 211 HD23 -0.18 0.00 -0.03 -0.04 0.89 0.63 1dtwA1 GLU 212 H 0.04 0.23 -0.36 -0.55 8.60 7.95 1dtwA1 GLU 212 HA 0.02 0.04 0.54 -0.75 4.29 4.15 1dtwA1 GLU 212 HB2 0.05 0.02 0.05 -0.04 2.09 2.16 1dtwA1 GLU 212 HB3 0.02 0.20 0.26 -0.04 1.99 2.43 1dtwA1 GLU 212 HG2 0.01 0.04 0.13 -0.04 2.34 2.47 1dtwA1 GLU 212 HG3 0.02 -0.02 -0.20 -0.04 2.34 2.11 1dtwA1 CYS 213 H 0.03 0.35 0.16 -0.55 8.50 8.49 1dtwA1 CYS 213 HA 0.03 0.27 0.85 -0.75 4.58 4.98 1dtwA1 CYS 213 HB2 0.02 -0.12 -0.02 -0.04 2.97 2.80 1dtwA1 CYS 213 HB3 0.03 -0.07 -0.18 -0.04 2.97 2.71 1dtwA1 PRO 214 HA -0.01 0.14 0.33 -0.51 4.44 4.40 1dtwA1 PRO 214 HB2 -0.04 -0.06 0.28 -0.04 2.28 2.42 1dtwA1 PRO 214 HB3 -0.02 0.08 -0.04 -0.04 2.02 1.99 1dtwA1 PRO 214 HG2 -0.04 0.00 0.14 -0.04 2.03 2.09 1dtwA1 PRO 214 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1dtwA1 PRO 214 HD2 -0.02 0.03 0.02 -0.04 3.68 3.67 1dtwA1 PRO 214 HD3 -0.02 0.25 0.20 -0.04 3.65 4.04 1dtwA1 ILE 215 H -0.08 0.49 0.03 -0.55 8.25 8.14 1dtwA1 ILE 215 HA -0.16 0.24 1.15 -0.75 4.18 4.65 1dtwA1 ILE 215 HB -0.20 -0.01 -0.37 -0.04 1.89 1.28 1dtwA1 ILE 215 HG12 -0.68 -0.02 -0.32 -0.04 1.49 0.43 1dtwA1 ILE 215 HG13 -0.25 0.12 -0.10 -0.04 1.21 0.93 1dtwA1 ILE 215 HG23 -0.53 0.02 -0.14 -0.04 0.93 0.24 1dtwA1 ILE 215 HD13 -0.29 -0.02 -0.32 -0.04 0.88 0.20 1dtwA1 ILE 216 H -0.21 0.69 0.37 -0.55 8.25 8.55 1dtwA1 ILE 216 HA -0.11 0.28 1.06 -0.75 4.18 4.65 1dtwA1 ILE 216 HB -0.10 -0.05 0.12 -0.04 1.89 1.82 1dtwA1 ILE 216 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.28 1dtwA1 ILE 216 HG13 -0.08 0.02 -0.30 -0.04 1.21 0.80 1dtwA1 ILE 216 HG23 0.03 -0.04 -0.32 -0.04 0.93 0.56 1dtwA1 ILE 216 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.54 1dtwA1 PHE 217 H -0.04 0.98 0.43 -0.55 8.34 9.16 1dtwA1 PHE 217 HA 0.15 0.17 0.88 -0.75 4.62 5.07 1dtwA1 PHE 217 HB2 -0.15 -0.03 0.22 -0.04 3.15 3.16 1dtwA1 PHE 217 HB3 0.33 -0.07 -0.02 -0.04 3.06 3.26 1dtwA1 PHE 217 HD2 -0.15 0.01 -0.13 -0.04 7.28 6.98 1dtwA1 PHE 217 HE2 -0.16 0.05 -0.14 -0.04 7.38 7.09 1dtwA1 PHE 217 HZ -0.05 0.18 -0.22 -0.04 7.32 7.19 1dtwA1 PHE 218 H 0.10 0.57 0.13 -0.55 8.34 8.58 1dtwA1 PHE 218 HA -0.13 0.27 1.08 -0.75 4.62 5.09 1dtwA1 PHE 218 HB2 -0.47 0.04 -0.12 -0.04 3.15 2.57 1dtwA1 PHE 218 HB3 -0.52 -0.13 0.07 -0.04 3.06 2.45 1dtwA1 PHE 218 HD2 0.01 -0.04 -0.22 -0.04 7.28 7.00 1dtwA1 PHE 218 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.27 1dtwA1 PHE 218 HZ 0.06 -0.08 -0.06 -0.04 7.32 7.21 1dtwA1 CYS 219 H -0.44 0.75 0.35 -0.55 8.50 8.61 1dtwA1 CYS 219 HA -0.83 0.33 1.00 -0.75 4.58 4.33 1dtwA1 CYS 219 HB2 -0.25 0.08 -0.07 -0.04 2.97 2.69 1dtwA1 CYS 219 HB3 -0.16 -0.07 0.14 -0.04 2.97 2.84 1dtwA1 ARG 220 H -0.10 0.58 0.29 -0.55 8.46 8.69 1dtwA1 ARG 220 HA 0.05 0.24 0.84 -0.75 4.34 4.72 1dtwA1 ARG 220 HB2 0.07 -0.08 0.20 -0.04 1.90 2.04 1dtwA1 ARG 220 HB3 0.09 -0.02 0.09 -0.04 1.80 1.93 1dtwA1 ARG 220 HG2 0.27 0.04 -0.03 -0.04 1.67 1.91 1dtwA1 ARG 220 HG3 0.29 0.04 -0.09 -0.04 1.67 1.87 1dtwA1 ARG 220 HD2 0.16 -0.01 0.05 -0.04 3.22 3.37 1dtwA1 ARG 220 HD3 0.23 0.04 0.01 -0.04 3.22 3.46 1dtwA1 ASN 221 H -0.01 0.44 -0.02 -0.55 8.53 8.40 1dtwA1 ASN 221 HA 0.07 -0.06 0.70 -0.75 4.76 4.72 1dtwA1 ASN 221 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 1dtwA1 ASN 221 HB3 0.03 0.06 0.17 -0.04 2.79 3.02 1dtwA1 ASN 221 HD21 0.28 0.08 0.01 -0.04 7.03 7.36 1dtwA1 ASN 221 HD22 0.03 -0.09 0.05 -0.04 7.74 7.69 1dtwA1 ASN 222 H 0.07 0.24 0.19 -0.55 8.53 8.48 1dtwA1 ASN 222 HA 0.07 0.31 0.54 -0.75 4.76 4.94 1dtwA1 ASN 222 HB2 0.01 -0.12 0.01 -0.04 2.88 2.74 1dtwA1 ASN 222 HB3 0.05 0.03 -0.16 -0.04 2.79 2.68 1dtwA1 ASN 222 HD21 0.12 0.05 0.05 -0.04 7.03 7.21 1dtwA1 ASN 222 HD22 0.05 0.01 -0.00 -0.04 7.74 7.75 1dtwA1 GLY 223 H 0.05 0.03 -0.28 -0.55 8.43 7.68 1dtwA1 GLY 223 HA2 -0.07 -0.02 0.37 -0.51 4.01 3.78 1dtwA1 GLY 223 HA3 -0.07 0.18 0.48 -0.51 4.01 4.09 1dtwA1 TYR 224 H 0.07 0.06 -0.49 -0.55 8.29 7.38 1dtwA1 TYR 224 HA -0.01 0.34 0.89 -0.75 4.56 5.02 1dtwA1 TYR 224 HB2 -0.03 -0.05 -0.04 -0.04 3.06 2.90 1dtwA1 TYR 224 HB3 -0.02 0.05 -0.14 -0.04 2.98 2.84 1dtwA1 TYR 224 HD2 -0.12 0.02 -0.28 -0.04 7.15 6.73 1dtwA1 TYR 224 HE2 0.16 0.03 -0.06 -0.04 6.85 6.94 1dtwA1 ALA 225 H 0.13 0.62 -0.22 -0.55 8.40 8.38 1dtwA1 ALA 225 HA 0.04 0.01 0.62 -0.75 4.34 4.26 1dtwA1 ALA 225 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1dtwA1 ILE 226 H -0.10 0.14 -0.05 -0.55 8.25 7.69 1dtwA1 ILE 226 HA -0.20 -0.00 0.32 -0.75 4.18 3.53 1dtwA1 ILE 226 HB -0.25 0.10 0.27 -0.04 1.89 1.97 1dtwA1 ILE 226 HG12 -1.61 0.00 -0.02 -0.04 1.49 -0.17 1dtwA1 ILE 226 HG13 -0.54 -0.10 -0.30 -0.04 1.21 0.23 1dtwA1 ILE 226 HG23 -0.14 0.03 0.03 -0.04 0.93 0.81 1dtwA1 ILE 226 HD13 -0.16 0.03 -0.04 -0.04 0.88 0.67 1dtwA1 SER 227 H -0.35 0.13 0.25 -0.55 8.46 7.94 1dtwA1 SER 227 HA -2.04 0.11 0.54 -0.75 4.49 2.35 1dtwA1 SER 227 HB2 -0.39 0.05 0.06 -0.04 3.95 3.63 1dtwA1 SER 227 HB3 -0.38 -0.05 0.09 -0.04 3.93 3.55 1dtwA1 THR 228 H -0.16 0.24 0.04 -0.55 8.28 7.86 1dtwA1 THR 228 HA -0.04 0.16 0.44 -0.75 4.39 4.20 1dtwA1 THR 228 HB -0.05 -0.03 0.12 -0.04 4.32 4.32 1dtwA1 THR 228 HG23 -0.05 0.02 -0.25 -0.04 1.22 0.90 1dtwA1 PRO 229 HA -0.29 0.25 0.64 -0.51 4.44 4.52 1dtwA1 PRO 229 HB2 -0.08 -0.12 0.06 -0.04 2.28 2.10 1dtwA1 PRO 229 HB3 -0.11 0.06 0.16 -0.04 2.02 2.08 1dtwA1 PRO 229 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 1dtwA1 PRO 229 HG3 0.20 0.17 0.10 -0.04 2.03 2.45 1dtwA1 PRO 229 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1dtwA1 PRO 229 HD3 0.01 0.31 0.34 -0.04 3.65 4.28 1dtwA1 THR 230 H -0.25 0.41 0.20 -0.55 8.28 8.09 1dtwA1 THR 230 HA -0.27 0.03 0.26 -0.75 4.39 3.65 1dtwA1 THR 230 HB -0.54 -0.00 0.02 -0.04 4.32 3.76 1dtwA1 THR 230 HG23 -0.04 0.06 0.01 -0.04 1.22 1.21 1dtwA1 SER 231 H -0.19 0.07 -0.38 -0.55 8.46 7.41 1dtwA1 SER 231 HA -0.21 0.15 0.42 -0.75 4.49 4.10 1dtwA1 SER 231 HB2 -0.08 0.05 0.12 -0.04 3.95 4.00 1dtwA1 SER 231 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.85 1dtwA1 GLU 232 H -0.17 0.47 -0.58 -0.55 8.60 7.77 1dtwA1 GLU 232 HA -0.08 0.22 0.92 -0.75 4.29 4.60 1dtwA1 GLU 232 HB2 -0.07 0.04 -0.01 -0.04 2.09 2.02 1dtwA1 GLU 232 HB3 -0.05 -0.03 0.10 -0.04 1.99 1.97 1dtwA1 GLU 232 HG2 -0.05 0.07 -0.21 -0.04 2.34 2.11 1dtwA1 GLU 232 HG3 -0.06 -0.08 -0.13 -0.04 2.34 2.03 1dtwA1 GLN 233 H -0.26 0.30 -0.04 -0.55 8.47 7.92 1dtwA1 GLN 233 HA -0.02 0.15 0.71 -0.75 4.36 4.45 1dtwA1 GLN 233 HB2 -0.18 -0.02 0.03 -0.04 2.15 1.93 1dtwA1 GLN 233 HB3 0.16 0.01 -0.05 -0.04 2.02 2.11 1dtwA1 GLN 233 HG2 -0.05 0.05 -0.26 -0.04 2.40 2.09 1dtwA1 GLN 233 HG3 0.03 -0.15 -0.20 -0.04 2.39 2.03 1dtwA1 GLN 233 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1dtwA1 GLN 233 HE22 -0.02 -0.01 -0.12 -0.04 7.69 7.50 1dtwA1 TYR 234 H -0.33 0.44 0.02 -0.55 8.29 7.88 1dtwA1 TYR 234 HA -0.01 0.10 0.33 -0.75 4.56 4.23 1dtwA1 TYR 234 HB2 0.00 -0.22 0.08 -0.04 3.06 2.88 1dtwA1 TYR 234 HB3 -0.00 0.25 -0.05 -0.04 2.98 3.13 1dtwA1 TYR 234 HD2 0.00 0.11 -0.36 -0.04 7.15 6.86 1dtwA1 TYR 234 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.70 1dtwA1 ARG 235 H 0.17 0.04 0.15 -0.55 8.46 8.26 1dtwA1 ARG 235 HA 0.06 0.22 0.83 -0.75 4.34 4.71 1dtwA1 ARG 235 HB2 0.04 -0.02 -0.00 -0.04 1.90 1.87 1dtwA1 ARG 235 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 1dtwA1 ARG 235 HG2 0.00 -0.04 -0.40 -0.04 1.67 1.19 1dtwA1 ARG 235 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.56 1dtwA1 ARG 235 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.17 1dtwA1 ARG 235 HD3 -0.03 0.16 0.24 -0.04 3.22 3.55 1dtwA1 GLY 236 H 0.19 -0.08 0.07 -0.55 8.43 8.07 1dtwA1 GLY 236 HA2 0.05 0.19 0.58 -0.51 4.01 4.32 1dtwA1 GLY 236 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 1dtwA1 ASP 237 H 0.02 0.18 0.01 -0.55 8.40 8.06 1dtwA1 ASP 237 HA 0.05 0.18 0.51 -0.75 4.63 4.62 1dtwA1 ASP 237 HB2 0.02 0.19 0.15 -0.04 2.71 3.03 1dtwA1 ASP 237 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 1dtwA1 GLY 238 H 0.02 0.57 -0.43 -0.55 8.43 8.04 1dtwA1 GLY 238 HA2 -0.99 0.06 0.19 -0.51 4.01 2.75 1dtwA1 GLY 238 HA3 -0.16 -0.00 0.38 -0.51 4.01 3.72 1dtwA1 ILE 239 H -0.20 0.06 0.13 -0.55 8.25 7.69 1dtwA1 ILE 239 HA -0.12 0.21 0.51 -0.75 4.18 4.02 1dtwA1 ILE 239 HB -0.02 -0.08 0.08 -0.04 1.89 1.82 1dtwA1 ILE 239 HG12 0.10 0.00 -0.05 -0.04 1.49 1.50 1dtwA1 ILE 239 HG13 -0.06 0.13 -0.07 -0.04 1.21 1.16 1dtwA1 ILE 239 HG23 0.19 0.03 -0.20 -0.04 0.93 0.90 1dtwA1 ILE 239 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.54 1dtwA1 ALA 240 H -0.04 0.05 0.04 -0.55 8.40 7.91 1dtwA1 ALA 240 HA 0.01 0.08 0.32 -0.75 4.34 4.00 1dtwA1 ALA 240 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1dtwA1 ALA 241 H -0.02 0.23 -0.54 -0.55 8.40 7.52 1dtwA1 ALA 241 HA 0.01 0.12 0.42 -0.75 4.34 4.14 1dtwA1 ALA 241 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1dtwA1 ARG 242 H 0.06 0.53 -0.41 -0.55 8.46 8.08 1dtwA1 ARG 242 HA 0.08 0.11 0.71 -0.75 4.34 4.49 1dtwA1 ARG 242 HB2 0.19 0.09 0.04 -0.04 1.90 2.19 1dtwA1 ARG 242 HB3 0.31 -0.01 -0.01 -0.04 1.80 2.05 1dtwA1 ARG 242 HG2 0.04 -0.02 -0.07 -0.04 1.67 1.57 1dtwA1 ARG 242 HG3 -0.00 0.04 -0.04 -0.04 1.67 1.63 1dtwA1 ARG 242 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1dtwA1 ARG 242 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 1dtwA1 GLY 243 H 0.12 0.22 -0.09 -0.55 8.43 8.14 1dtwA1 GLY 243 HA2 0.16 -0.00 0.27 -0.51 4.01 3.92 1dtwA1 GLY 243 HA3 0.05 0.12 0.27 -0.51 4.01 3.93 1dtwA1 PRO 244 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1dtwA1 PRO 244 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1dtwA1 PRO 244 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1dtwA1 PRO 244 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 1dtwA1 PRO 244 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1dtwA1 PRO 244 HD2 0.04 0.08 -0.40 -0.04 3.68 3.37 1dtwA1 PRO 244 HD3 0.03 0.17 0.12 -0.04 3.65 3.93 1dtwA1 GLY 245 H 0.02 0.25 -0.29 -0.55 8.43 7.87 1dtwA1 GLY 245 HA2 -0.08 0.01 0.38 -0.51 4.01 3.81 1dtwA1 GLY 245 HA3 -0.15 0.01 0.30 -0.51 4.01 3.67 1dtwA1 TYR 246 H 0.16 0.36 -0.46 -0.55 8.29 7.80 1dtwA1 TYR 246 HA 0.00 0.11 0.70 -0.75 4.56 4.62 1dtwA1 TYR 246 HB2 0.04 0.11 -0.00 -0.04 3.06 3.16 1dtwA1 TYR 246 HB3 0.03 0.03 -0.04 -0.04 2.98 2.96 1dtwA1 TYR 246 HD2 0.06 0.12 -0.11 -0.04 7.15 7.18 1dtwA1 TYR 246 HE2 -0.17 -0.04 -0.06 -0.04 6.85 6.54 1dtwA1 GLY 247 H 0.04 0.45 -0.21 -0.55 8.43 8.16 1dtwA1 GLY 247 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1dtwA1 GLY 247 HA3 0.00 0.11 0.63 -0.51 4.01 4.23 1dtwA1 ILE 248 H 0.03 0.39 -0.08 -0.55 8.25 8.03 1dtwA1 ILE 248 HA -0.14 0.31 0.94 -0.75 4.18 4.54 1dtwA1 ILE 248 HB -0.04 -0.12 -0.03 -0.04 1.89 1.66 1dtwA1 ILE 248 HG12 -0.03 0.12 -0.19 -0.04 1.49 1.35 1dtwA1 ILE 248 HG13 0.04 0.03 -0.43 -0.04 1.21 0.82 1dtwA1 ILE 248 HG23 -0.12 0.06 -0.42 -0.04 0.93 0.41 1dtwA1 ILE 248 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.60 1dtwA1 MET 249 H -0.39 0.36 0.14 -0.55 8.47 8.03 1dtwA1 MET 249 HA -0.13 -0.02 0.40 -0.75 4.52 4.01 1dtwA1 MET 249 HB2 -1.07 0.01 0.18 -0.04 2.15 1.22 1dtwA1 MET 249 HB3 -0.12 -0.04 0.03 -0.04 2.03 1.86 1dtwA1 MET 249 HG2 -0.52 0.12 0.11 -0.04 2.63 2.29 1dtwA1 MET 249 HG3 -0.65 0.01 0.01 -0.04 2.56 1.89 1dtwA1 MET 249 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 1dtwA1 SER 250 H -0.03 0.13 0.28 -0.55 8.46 8.29 1dtwA1 SER 250 HA 0.01 0.32 1.31 -0.75 4.49 5.38 1dtwA1 SER 250 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1dtwA1 SER 250 HB3 0.00 -0.10 0.15 -0.04 3.93 3.94 1dtwA1 ILE 251 H 0.01 0.51 0.40 -0.55 8.25 8.62 1dtwA1 ILE 251 HA 0.01 0.14 0.80 -0.75 4.18 4.37 1dtwA1 ILE 251 HB 0.03 0.09 -0.19 -0.04 1.89 1.77 1dtwA1 ILE 251 HG12 0.05 0.06 -0.03 -0.04 1.49 1.53 1dtwA1 ILE 251 HG13 -0.01 0.00 0.21 -0.04 1.21 1.37 1dtwA1 ILE 251 HG23 0.03 0.02 -0.07 -0.04 0.93 0.86 1dtwA1 ILE 251 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.74 1dtwA1 ARG 252 H 0.03 0.31 0.28 -0.55 8.46 8.53 1dtwA1 ARG 252 HA -0.02 0.21 1.11 -0.75 4.34 4.88 1dtwA1 ARG 252 HB2 0.01 -0.08 0.01 -0.04 1.90 1.80 1dtwA1 ARG 252 HB3 0.03 0.33 0.11 -0.04 1.80 2.24 1dtwA1 ARG 252 HG2 0.03 -0.10 -0.06 -0.04 1.67 1.49 1dtwA1 ARG 252 HG3 -0.00 0.00 0.18 -0.04 1.67 1.81 1dtwA1 ARG 252 HD2 0.02 0.36 -0.16 -0.04 3.22 3.41 1dtwA1 ARG 252 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.08 1dtwA1 VAL 253 H -0.01 0.61 0.49 -0.55 8.24 8.79 1dtwA1 VAL 253 HA 0.11 0.17 1.01 -0.75 4.13 4.66 1dtwA1 VAL 253 HB 0.01 -0.06 -0.14 -0.04 2.12 1.89 1dtwA1 VAL 253 HG13 0.04 0.02 -0.38 -0.04 0.97 0.62 1dtwA1 VAL 253 HG23 0.17 0.01 -0.32 -0.04 0.95 0.77 1dtwA1 ASP 254 H -0.00 0.67 0.25 -0.55 8.40 8.76 1dtwA1 ASP 254 HA 0.02 0.10 0.62 -0.75 4.63 4.61 1dtwA1 ASP 254 HB2 -0.01 0.13 0.04 -0.04 2.71 2.82 1dtwA1 ASP 254 HB3 -0.03 -0.10 0.31 -0.04 2.70 2.84 1dtwA1 GLY 255 H 0.03 0.83 0.39 -0.55 8.43 9.13 1dtwA1 GLY 255 HA2 0.07 0.00 0.25 -0.51 4.01 3.81 1dtwA1 GLY 255 HA3 0.04 0.15 0.21 -0.51 4.01 3.90 1dtwA1 ASN 256 H 0.01 0.13 -0.44 -0.55 8.53 7.68 1dtwA1 ASN 256 HA -0.03 0.04 0.77 -0.75 4.76 4.79 1dtwA1 ASN 256 HB2 0.01 0.05 -0.03 -0.04 2.88 2.86 1dtwA1 ASN 256 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 1dtwA1 ASN 256 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1dtwA1 ASN 256 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 1dtwA1 ASP 257 H -0.01 0.61 -0.34 -0.55 8.40 8.11 1dtwA1 ASP 257 HA -0.05 0.19 0.91 -0.75 4.63 4.91 1dtwA1 ASP 257 HB2 -0.02 0.11 0.08 -0.04 2.71 2.83 1dtwA1 ASP 257 HB3 -0.04 0.14 0.32 -0.04 2.70 3.09 1dtwA1 VAL 258 H -0.19 0.26 0.03 -0.55 8.24 7.78 1dtwA1 VAL 258 HA -0.07 0.12 0.31 -0.75 4.13 3.74 1dtwA1 VAL 258 HB -0.24 0.10 -0.02 -0.04 2.12 1.92 1dtwA1 VAL 258 HG13 -0.12 0.02 -0.00 -0.04 0.97 0.83 1dtwA1 VAL 258 HG23 -0.67 0.03 0.01 -0.04 0.95 0.28 1dtwA1 PHE 259 H -0.24 0.04 -0.24 -0.55 8.34 7.35 1dtwA1 PHE 259 HA 0.02 0.19 0.46 -0.75 4.62 4.53 1dtwA1 PHE 259 HB2 -0.10 -0.16 0.02 -0.04 3.15 2.87 1dtwA1 PHE 259 HB3 -0.06 0.17 -0.04 -0.04 3.06 3.09 1dtwA1 PHE 259 HD2 -0.17 -0.03 -0.09 -0.04 7.28 6.95 1dtwA1 PHE 259 HE2 -0.52 0.04 -0.10 -0.04 7.38 6.77 1dtwA1 PHE 259 HZ -0.75 0.09 -0.08 -0.04 7.32 6.54 1dtwA1 ALA 260 H 0.02 0.02 -0.15 -0.55 8.40 7.75 1dtwA1 ALA 260 HA -0.18 0.14 0.33 -0.75 4.34 3.88 1dtwA1 ALA 260 HB3 -0.24 -0.00 0.09 -0.04 1.41 1.22 1dtwA1 VAL 261 H 0.07 0.30 -0.36 -0.55 8.24 7.69 1dtwA1 VAL 261 HA 0.16 0.07 0.36 -0.75 4.13 3.96 1dtwA1 VAL 261 HB 0.09 0.04 0.04 -0.04 2.12 2.25 1dtwA1 VAL 261 HG13 0.25 0.03 -0.18 -0.04 0.97 1.02 1dtwA1 VAL 261 HG23 0.13 0.04 -0.17 -0.04 0.95 0.91 1dtwA1 TYR 262 H 0.21 0.48 -0.16 -0.55 8.29 8.26 1dtwA1 TYR 262 HA 0.03 0.10 0.16 -0.75 4.56 4.10 1dtwA1 TYR 262 HB2 0.03 0.02 0.13 -0.04 3.06 3.20 1dtwA1 TYR 262 HB3 0.12 0.00 0.19 -0.04 2.98 3.26 1dtwA1 TYR 262 HD2 0.03 0.07 -0.10 -0.04 7.15 7.10 1dtwA1 TYR 262 HE2 0.02 0.07 -0.28 -0.04 6.85 6.63 1dtwA1 ASN 263 H 0.26 0.69 -0.11 -0.55 8.53 8.82 1dtwA1 ASN 263 HA 0.05 0.03 0.31 -0.75 4.76 4.40 1dtwA1 ASN 263 HB2 0.29 -0.03 0.08 -0.04 2.88 3.17 1dtwA1 ASN 263 HB3 0.22 0.01 -0.08 -0.04 2.79 2.90 1dtwA1 ASN 263 HD21 0.12 0.40 0.03 -0.04 7.03 7.54 1dtwA1 ASN 263 HD22 0.24 -0.14 -0.07 -0.04 7.74 7.73 1dtwA1 ALA 264 H 0.17 0.39 -0.30 -0.55 8.40 8.12 1dtwA1 ALA 264 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1dtwA1 ALA 264 HB3 0.14 0.01 0.03 -0.04 1.41 1.54 1dtwA1 THR 265 H 0.03 0.62 -0.20 -0.55 8.28 8.18 1dtwA1 THR 265 HA -0.01 -0.03 0.29 -0.75 4.39 3.89 1dtwA1 THR 265 HB -0.12 0.11 0.06 -0.04 4.32 4.33 1dtwA1 THR 265 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.99 1dtwA1 LYS 266 H -0.26 0.66 -0.11 -0.55 8.42 8.16 1dtwA1 LYS 266 HA -0.21 0.16 0.43 -0.75 4.32 3.94 1dtwA1 LYS 266 HB2 -0.68 0.01 0.10 -0.04 1.87 1.25 1dtwA1 LYS 266 HB3 -0.23 0.06 0.11 -0.04 1.79 1.69 1dtwA1 LYS 266 HG2 -0.09 -0.02 -0.13 -0.04 1.46 1.18 1dtwA1 LYS 266 HG3 -0.13 0.05 0.06 -0.04 1.46 1.40 1dtwA1 LYS 266 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.53 1dtwA1 LYS 266 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 1dtwA1 LYS 266 HE2 0.05 0.04 -0.01 -0.04 2.99 3.04 1dtwA1 LYS 266 HE3 0.18 -0.09 -0.01 -0.04 2.99 3.03 1dtwA1 GLU 267 H -0.12 0.52 -0.21 -0.55 8.60 8.24 1dtwA1 GLU 267 HA -0.13 0.02 0.48 -0.75 4.29 3.90 1dtwA1 GLU 267 HB2 -0.08 0.20 0.16 -0.04 2.09 2.34 1dtwA1 GLU 267 HB3 -0.14 -0.00 -0.04 -0.04 1.99 1.77 1dtwA1 GLU 267 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 1dtwA1 GLU 267 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1dtwA1 ALA 268 H -0.20 0.61 -0.07 -0.55 8.40 8.19 1dtwA1 ALA 268 HA -1.06 0.01 0.35 -0.75 4.34 2.89 1dtwA1 ALA 268 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 1dtwA1 ARG 269 H -0.19 0.56 -0.29 -0.55 8.46 7.99 1dtwA1 ARG 269 HA -0.14 0.00 0.35 -0.75 4.34 3.81 1dtwA1 ARG 269 HB2 -0.10 -0.01 0.03 -0.04 1.90 1.78 1dtwA1 ARG 269 HB3 -0.11 0.14 0.11 -0.04 1.80 1.90 1dtwA1 ARG 269 HG2 -0.07 0.01 -0.28 -0.04 1.67 1.29 1dtwA1 ARG 269 HG3 -0.07 -0.08 0.01 -0.04 1.67 1.48 1dtwA1 ARG 269 HD2 -0.05 0.02 0.05 -0.04 3.22 3.20 1dtwA1 ARG 269 HD3 -0.04 0.06 -0.00 -0.04 3.22 3.19 1dtwA1 ARG 270 H -0.17 0.41 -0.19 -0.55 8.46 7.96 1dtwA1 ARG 270 HA -0.07 0.03 0.39 -0.75 4.34 3.94 1dtwA1 ARG 270 HB2 -0.09 0.10 0.17 -0.04 1.90 2.05 1dtwA1 ARG 270 HB3 -0.12 0.03 0.19 -0.04 1.80 1.87 1dtwA1 ARG 270 HG2 -0.05 -0.01 -0.14 -0.04 1.67 1.43 1dtwA1 ARG 270 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 1dtwA1 ARG 270 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1dtwA1 ARG 270 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 1dtwA1 ARG 271 H -0.27 0.54 -0.03 -0.55 8.46 8.16 1dtwA1 ARG 271 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1dtwA1 ARG 271 HB2 -0.67 0.10 0.08 -0.04 1.90 1.37 1dtwA1 ARG 271 HB3 0.21 0.00 -0.02 -0.04 1.80 1.95 1dtwA1 ARG 271 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 1dtwA1 ARG 271 HG3 -0.08 -0.05 0.02 -0.04 1.67 1.52 1dtwA1 ARG 271 HD2 -0.12 -0.02 -0.03 -0.04 3.22 3.00 1dtwA1 ARG 271 HD3 -0.27 0.04 -0.06 -0.04 3.22 2.89 1dtwA1 ALA 272 H -0.25 0.57 -0.23 -0.55 8.40 7.95 1dtwA1 ALA 272 HA 0.20 0.15 0.51 -0.75 4.34 4.44 1dtwA1 ALA 272 HB3 0.00 -0.03 0.01 -0.04 1.41 1.35 1dtwA1 VAL 273 H -0.05 0.55 -0.16 -0.55 8.24 8.03 1dtwA1 VAL 273 HA -0.02 0.08 0.43 -0.75 4.13 3.87 1dtwA1 VAL 273 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 1dtwA1 VAL 273 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1dtwA1 VAL 273 HG23 -0.05 0.11 -0.08 -0.04 0.95 0.90 1dtwA1 ALA 274 H -0.01 0.21 -0.43 -0.55 8.40 7.62 1dtwA1 ALA 274 HA -0.01 0.08 0.62 -0.75 4.34 4.28 1dtwA1 ALA 274 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.43 1dtwA1 GLU 275 H 0.04 0.66 0.07 -0.55 8.60 8.83 1dtwA1 GLU 275 HA 0.02 0.14 0.76 -0.75 4.29 4.46 1dtwA1 GLU 275 HB2 0.10 0.07 0.03 -0.04 2.09 2.24 1dtwA1 GLU 275 HB3 0.04 -0.03 0.06 -0.04 1.99 2.02 1dtwA1 GLU 275 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 1dtwA1 GLU 275 HG3 0.04 -0.09 -0.09 -0.04 2.34 2.16 1dtwA1 ASN 276 H 0.02 0.25 -0.25 -0.55 8.53 8.01 1dtwA1 ASN 276 HA 0.01 0.04 0.15 -0.75 4.76 4.20 1dtwA1 ASN 276 HB2 0.00 0.12 -0.14 -0.04 2.88 2.82 1dtwA1 ASN 276 HB3 -0.00 0.17 0.14 -0.04 2.79 3.06 1dtwA1 ASN 276 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 1dtwA1 ASN 276 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 1dtwA1 GLN 277 H 0.08 0.15 -0.03 -0.55 8.47 8.12 1dtwA1 GLN 277 HA -0.02 0.23 0.83 -0.75 4.36 4.64 1dtwA1 GLN 277 HB2 -0.01 0.07 -0.10 -0.04 2.15 2.07 1dtwA1 GLN 277 HB3 0.11 -0.10 -0.09 -0.04 2.02 1.90 1dtwA1 GLN 277 HG2 -0.17 -0.14 -0.09 -0.04 2.40 1.95 1dtwA1 GLN 277 HG3 -0.45 0.10 -0.48 -0.04 2.39 1.52 1dtwA1 GLN 277 HE21 -0.20 0.20 0.24 -0.04 6.97 7.17 1dtwA1 GLN 277 HE22 -0.37 0.49 0.14 -0.04 7.69 7.91 1dtwA1 PRO 278 HA -0.08 0.15 0.66 -0.51 4.44 4.66 1dtwA1 PRO 278 HB2 -0.04 -0.06 -0.02 -0.04 2.28 2.11 1dtwA1 PRO 278 HB3 -0.06 -0.07 0.02 -0.04 2.02 1.88 1dtwA1 PRO 278 HG2 0.02 -0.03 -0.59 -0.04 2.03 1.39 1dtwA1 PRO 278 HG3 -0.02 0.07 0.02 -0.04 2.03 2.07 1dtwA1 PRO 278 HD2 -0.07 0.09 0.26 -0.04 3.68 3.91 1dtwA1 PRO 278 HD3 -0.02 0.25 0.30 -0.04 3.65 4.13 1dtwA1 PHE 279 H -0.03 0.66 0.49 -0.55 8.34 8.91 1dtwA1 PHE 279 HA -0.04 0.25 0.99 -0.75 4.62 5.06 1dtwA1 PHE 279 HB2 -0.09 0.02 0.12 -0.04 3.15 3.16 1dtwA1 PHE 279 HB3 -0.05 -0.09 -0.03 -0.04 3.06 2.84 1dtwA1 PHE 279 HD2 -0.05 0.10 -0.09 -0.04 7.28 7.19 1dtwA1 PHE 279 HE2 -0.03 -0.02 -0.19 -0.04 7.38 7.09 1dtwA1 PHE 279 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.14 1dtwA1 LEU 280 H 0.03 0.73 0.29 -0.55 8.37 8.88 1dtwA1 LEU 280 HA 0.09 0.19 1.18 -0.75 4.35 5.06 1dtwA1 LEU 280 HB2 -0.11 0.02 -0.07 -0.04 1.64 1.45 1dtwA1 LEU 280 HB3 -0.03 0.08 0.09 -0.04 1.64 1.74 1dtwA1 LEU 280 HG 0.00 -0.10 -0.36 -0.04 1.64 1.14 1dtwA1 LEU 280 HD13 0.09 0.03 -0.07 -0.04 0.93 0.94 1dtwA1 LEU 280 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1dtwA1 ILE 281 H -0.05 0.86 0.39 -0.55 8.25 8.90 1dtwA1 ILE 281 HA -0.08 0.27 1.06 -0.75 4.18 4.68 1dtwA1 ILE 281 HB -0.41 -0.05 0.12 -0.04 1.89 1.51 1dtwA1 ILE 281 HG12 0.01 0.04 -0.21 -0.04 1.49 1.29 1dtwA1 ILE 281 HG13 0.02 -0.01 -0.44 -0.04 1.21 0.75 1dtwA1 ILE 281 HG23 -0.27 -0.03 -0.27 -0.04 0.93 0.31 1dtwA1 ILE 281 HD13 0.13 0.00 -0.24 -0.04 0.88 0.74 1dtwA1 GLU 282 H -0.11 0.77 0.40 -0.55 8.60 9.11 1dtwA1 GLU 282 HA -0.22 0.15 1.05 -0.75 4.29 4.52 1dtwA1 GLU 282 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.05 1dtwA1 GLU 282 HB3 -0.05 0.05 0.29 -0.04 1.99 2.24 1dtwA1 GLU 282 HG2 -0.04 0.02 -0.19 -0.04 2.34 2.08 1dtwA1 GLU 282 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.24 1dtwA1 ALA 283 H -0.30 0.77 0.31 -0.55 8.40 8.63 1dtwA1 ALA 283 HA -0.07 0.14 0.90 -0.75 4.34 4.56 1dtwA1 ALA 283 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.36 1dtwA1 MET 284 H 0.00 0.67 0.45 -0.55 8.47 9.04 1dtwA1 MET 284 HA 0.03 0.12 0.66 -0.75 4.52 4.58 1dtwA1 MET 284 HB2 0.03 -0.07 0.24 -0.04 2.15 2.31 1dtwA1 MET 284 HB3 0.04 0.05 0.12 -0.04 2.03 2.21 1dtwA1 MET 284 HG2 0.02 0.05 0.12 -0.04 2.63 2.77 1dtwA1 MET 284 HG3 0.03 0.04 0.04 -0.04 2.56 2.63 1dtwA1 MET 284 HE3 0.06 0.02 0.04 -0.04 2.10 2.18 1dtwA1 THR 285 H 0.07 0.60 0.43 -0.55 8.28 8.82 1dtwA1 THR 285 HA 0.07 0.03 0.55 -0.75 4.39 4.28 1dtwA1 THR 285 HB 0.05 0.01 -0.21 -0.04 4.32 4.12 1dtwA1 THR 285 HG23 0.06 0.02 -0.32 -0.04 1.22 0.93 1dtwA1 TYR 286 H 0.11 0.28 0.16 -0.55 8.29 8.29 1dtwA1 TYR 286 HA 0.07 0.25 0.74 -0.75 4.56 4.86 1dtwA1 TYR 286 HB2 0.03 0.04 -0.19 -0.04 3.06 2.90 1dtwA1 TYR 286 HB3 0.02 -0.06 0.04 -0.04 2.98 2.95 1dtwA1 TYR 286 HD2 0.06 -0.05 -0.24 -0.04 7.15 6.88 1dtwA1 TYR 286 HE2 0.14 0.00 -0.06 -0.04 6.85 6.89 1dtwA1 ARG 287 H -0.34 0.43 0.18 -0.55 8.46 8.17 1dtwA1 ARG 287 HA -0.06 0.04 0.51 -0.75 4.34 4.08 1dtwA1 ARG 287 HB2 -0.01 -0.08 0.14 -0.04 1.90 1.90 1dtwA1 ARG 287 HB3 -0.11 0.06 0.18 -0.04 1.80 1.89 1dtwA1 ARG 287 HG2 -0.04 0.05 -0.20 -0.04 1.67 1.44 1dtwA1 ARG 287 HG3 0.02 -0.06 -0.04 -0.04 1.67 1.55 1dtwA1 ARG 287 HD2 0.10 0.01 -0.14 -0.04 3.22 3.15 1dtwA1 ARG 287 HD3 0.13 -0.10 -0.04 -0.04 3.22 3.17 1dtwA1 ILE 288 H 0.01 0.35 0.23 -0.55 8.25 8.29 1dtwA1 ILE 288 HA 0.11 0.07 0.21 -0.75 4.18 3.82 1dtwA1 ILE 288 HB 0.13 -0.09 -0.14 -0.04 1.89 1.74 1dtwA1 ILE 288 HG12 0.22 0.04 -0.17 -0.04 1.49 1.54 1dtwA1 ILE 288 HG13 0.15 0.19 -0.00 -0.04 1.21 1.50 1dtwA1 ILE 288 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1dtwA1 ILE 288 HD13 0.05 -0.05 0.03 -0.04 0.88 0.87 1dtwA1 GLY 289 H 0.01 0.03 -0.14 -0.55 8.43 7.78 1dtwA1 GLY 289 HA2 -0.13 0.14 0.57 -0.51 4.01 4.08 1dtwA1 GLY 289 HA3 -0.12 -0.09 0.27 -0.51 4.01 3.56 1dtwA1 HIS 290 H -0.26 0.07 0.13 -0.55 8.41 7.81 1dtwA1 HIS 290 HA -0.03 0.05 0.48 -0.75 4.63 4.38 1dtwA1 HIS 290 HB2 -0.04 0.00 0.10 -0.04 3.26 3.29 1dtwA1 HIS 290 HB3 0.01 0.15 0.23 -0.04 3.20 3.55 1dtwA1 HIS 290 HD2 -0.09 -0.02 0.09 -0.04 6.97 6.90 1dtwA1 HIS 290 HE1 -0.05 -0.04 0.09 -0.04 7.75 7.70 1dtwA1 HIS 291 H 0.24 0.11 0.13 -0.55 8.41 8.36 1dtwA1 HIS 291 HA 0.02 0.06 0.32 -0.75 4.63 4.28 1dtwA1 HIS 291 HB2 0.08 -0.02 0.15 -0.04 3.26 3.43 1dtwA1 HIS 291 HB3 0.09 -0.00 0.07 -0.04 3.20 3.31 1dtwA1 HIS 291 HD2 0.09 -0.02 0.07 -0.04 6.97 7.07 1dtwA1 HIS 291 HE1 -0.02 0.06 -0.05 -0.04 7.75 7.69 1dtwA1 SER 292 H 0.06 0.22 -0.26 -0.55 8.46 7.93 1dtwA1 SER 292 HA -0.33 0.11 0.55 -0.75 4.49 4.07 1dtwA1 SER 292 HB2 -0.52 0.03 0.18 -0.04 3.95 3.59 1dtwA1 SER 292 HB3 -0.31 0.16 -0.16 -0.04 3.93 3.58 1dtwA1 THR 293 H -0.47 0.57 0.36 -0.55 8.28 8.19 1dtwA1 THR 293 HA 0.09 0.04 0.44 -0.75 4.39 4.21 1dtwA1 THR 293 HB -0.08 0.11 0.03 -0.04 4.32 4.34 1dtwA1 THR 293 HG23 -0.02 0.09 0.05 -0.04 1.22 1.29 1dtwA1 SER 294 H 0.01 0.01 -0.23 -0.55 8.46 7.71 1dtwA1 SER 294 HA 0.04 0.20 0.46 -0.75 4.49 4.43 1dtwA1 SER 294 HB2 0.11 0.03 0.15 -0.04 3.95 4.20 1dtwA1 SER 294 HB3 0.18 0.08 0.08 -0.04 3.93 4.23 1dtwA1 ASP 295 H 0.01 0.51 -0.62 -0.55 8.40 7.75 1dtwA1 ASP 295 HA 0.06 0.23 1.01 -0.75 4.63 5.18 1dtwA1 ASP 295 HB2 0.18 0.04 -0.24 -0.04 2.71 2.65 1dtwA1 ASP 295 HB3 0.17 -0.21 0.06 -0.04 2.70 2.68 1dtwA1 ASP 296 H 0.01 0.26 0.06 -0.55 8.40 8.18 1dtwA1 ASP 296 HA -0.30 0.15 0.74 -0.75 4.63 4.47 1dtwA1 ASP 296 HB2 -0.07 0.10 0.09 -0.04 2.71 2.80 1dtwA1 ASP 296 HB3 -0.03 0.01 0.24 -0.04 2.70 2.88 1dtwA1 SER 297 H 0.56 0.31 0.07 -0.55 8.46 8.85 1dtwA1 SER 297 HA -0.77 0.07 0.33 -0.75 4.49 3.36 1dtwA1 SER 297 HB2 -0.29 0.09 0.07 -0.04 3.95 3.77 1dtwA1 SER 297 HB3 0.09 -0.12 0.12 -0.04 3.93 3.97 1dtwA1 SER 298 H -0.04 0.05 -0.39 -0.55 8.46 7.54 1dtwA1 SER 298 HA -0.14 0.24 0.48 -0.75 4.49 4.31 1dtwA1 SER 298 HB2 -0.03 0.06 0.10 -0.04 3.95 4.04 1dtwA1 SER 298 HB3 0.01 -0.07 0.06 -0.04 3.93 3.90 1dtwA1 ALA 299 H -0.23 0.40 -0.34 -0.55 8.40 7.69 1dtwA1 ALA 299 HA -0.03 0.11 0.53 -0.75 4.34 4.20 1dtwA1 ALA 299 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 1dtwA1 TYR 300 H -0.50 0.15 -0.29 -0.55 8.29 7.10 1dtwA1 TYR 300 HA 0.02 0.22 0.94 -0.75 4.56 4.98 1dtwA1 TYR 300 HB2 0.02 0.05 0.07 -0.04 3.06 3.16 1dtwA1 TYR 300 HB3 0.00 -0.01 -0.09 -0.04 2.98 2.84 1dtwA1 TYR 300 HD2 -0.09 0.02 -0.18 -0.04 7.15 6.86 1dtwA1 TYR 300 HE2 -0.33 -0.06 -0.11 -0.04 6.85 6.31 1dtwA1 ARG 301 H -0.33 0.32 0.09 -0.55 8.46 7.99 1dtwA1 ARG 301 HA 0.16 0.28 0.84 -0.75 4.34 4.86 1dtwA1 ARG 301 HB2 0.22 -0.01 0.07 -0.04 1.90 2.13 1dtwA1 ARG 301 HB3 0.05 0.03 -0.05 -0.04 1.80 1.78 1dtwA1 ARG 301 HG2 -0.41 0.22 0.13 -0.04 1.67 1.57 1dtwA1 ARG 301 HG3 -0.08 -0.03 0.04 -0.04 1.67 1.55 1dtwA1 ARG 301 HD2 0.09 -0.02 0.00 -0.04 3.22 3.25 1dtwA1 ARG 301 HD3 -0.64 -0.01 -0.01 -0.04 3.22 2.53 1dtwA1 HIS 314 HA 0.02 0.02 0.30 -0.75 4.63 4.22 1dtwA1 HIS 314 HB2 0.02 0.12 0.11 -0.04 3.26 3.46 1dtwA1 HIS 314 HB3 0.01 -0.10 0.07 -0.04 3.20 3.14 1dtwA1 HIS 314 HD2 -0.01 0.13 0.07 -0.04 6.97 7.11 1dtwA1 HIS 314 HE1 -0.04 -0.02 0.09 -0.04 7.75 7.73 1dtwA1 PRO 315 HA 0.02 0.32 0.51 -0.51 4.44 4.78 1dtwA1 PRO 315 HB2 -0.01 -0.09 0.16 -0.04 2.28 2.30 1dtwA1 PRO 315 HB3 -0.05 0.01 0.11 -0.04 2.02 2.05 1dtwA1 PRO 315 HG2 -0.18 -0.17 -0.00 -0.04 2.03 1.63 1dtwA1 PRO 315 HG3 -0.09 0.17 0.19 -0.04 2.03 2.25 1dtwA1 PRO 315 HD2 -1.07 -0.03 0.25 -0.04 3.68 2.79 1dtwA1 PRO 315 HD3 -0.34 0.28 0.28 -0.04 3.65 3.84 1dtwA1 ILE 316 H 0.41 0.07 -0.02 -0.55 8.25 8.16 1dtwA1 ILE 316 HA -0.01 0.08 0.32 -0.75 4.18 3.81 1dtwA1 ILE 316 HB -0.17 -0.02 0.05 -0.04 1.89 1.71 1dtwA1 ILE 316 HG12 -0.12 0.04 -0.05 -0.04 1.49 1.32 1dtwA1 ILE 316 HG13 0.14 -0.14 0.04 -0.04 1.21 1.20 1dtwA1 ILE 316 HG23 -0.18 0.04 -0.16 -0.04 0.93 0.59 1dtwA1 ILE 316 HD13 -0.08 0.05 -0.15 -0.04 0.88 0.65 1dtwA1 SER 317 H 0.03 0.05 -0.30 -0.55 8.46 7.70 1dtwA1 SER 317 HA -0.06 0.03 0.35 -0.75 4.49 4.05 1dtwA1 SER 317 HB2 0.09 0.20 0.13 -0.04 3.95 4.34 1dtwA1 SER 317 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 1dtwA1 ARG 318 H 0.11 0.59 -0.06 -0.55 8.46 8.55 1dtwA1 ARG 318 HA 0.24 0.02 0.37 -0.75 4.34 4.22 1dtwA1 ARG 318 HB2 0.06 0.11 0.27 -0.04 1.90 2.30 1dtwA1 ARG 318 HB3 0.08 -0.10 0.05 -0.04 1.80 1.79 1dtwA1 ARG 318 HG2 0.12 -0.10 0.05 -0.04 1.67 1.69 1dtwA1 ARG 318 HG3 0.12 0.14 0.14 -0.04 1.67 2.03 1dtwA1 ARG 318 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1dtwA1 ARG 318 HD3 0.05 0.10 -0.07 -0.04 3.22 3.25 1dtwA1 LEU 319 H 0.04 0.53 0.05 -0.55 8.37 8.45 1dtwA1 LEU 319 HA 0.07 -0.03 0.31 -0.75 4.35 3.95 1dtwA1 LEU 319 HB2 -0.11 -0.11 0.09 -0.04 1.64 1.46 1dtwA1 LEU 319 HB3 0.09 0.06 0.04 -0.04 1.64 1.79 1dtwA1 LEU 319 HG 0.12 0.04 -0.16 -0.04 1.64 1.60 1dtwA1 LEU 319 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1dtwA1 LEU 319 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1dtwA1 ARG 320 H 0.07 0.42 -0.63 -0.55 8.46 7.77 1dtwA1 ARG 320 HA -0.24 -0.01 0.38 -0.75 4.34 3.72 1dtwA1 ARG 320 HB2 0.13 0.04 0.09 -0.04 1.90 2.11 1dtwA1 ARG 320 HB3 -0.18 0.23 0.21 -0.04 1.80 2.02 1dtwA1 ARG 320 HG2 -0.03 -0.03 -0.22 -0.04 1.67 1.35 1dtwA1 ARG 320 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.50 1dtwA1 ARG 320 HD2 -0.11 0.04 -0.03 -0.04 3.22 3.08 1dtwA1 ARG 320 HD3 0.07 -0.04 -0.08 -0.04 3.22 3.12 1dtwA1 HIS 321 H -0.15 0.54 0.08 -0.55 8.41 8.33 1dtwA1 HIS 321 HA 0.04 -0.03 0.40 -0.75 4.63 4.28 1dtwA1 HIS 321 HB2 0.08 0.05 -0.05 -0.04 3.26 3.30 1dtwA1 HIS 321 HB3 0.04 0.10 -0.25 -0.04 3.20 3.06 1dtwA1 HIS 321 HD2 0.05 0.01 -0.05 -0.04 6.97 6.93 1dtwA1 HIS 321 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 1dtwA1 TYR 322 H 0.27 0.39 -0.10 -0.55 8.29 8.31 1dtwA1 TYR 322 HA 0.05 0.20 0.43 -0.75 4.56 4.49 1dtwA1 TYR 322 HB2 0.18 -0.13 0.11 -0.04 3.06 3.18 1dtwA1 TYR 322 HB3 0.13 0.06 0.06 -0.04 2.98 3.19 1dtwA1 TYR 322 HD2 0.15 0.12 -0.09 -0.04 7.15 7.29 1dtwA1 TYR 322 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1dtwA1 LEU 323 H 0.06 0.38 -0.69 -0.55 8.37 7.57 1dtwA1 LEU 323 HA 0.01 0.04 0.46 -0.75 4.35 4.11 1dtwA1 LEU 323 HB2 -0.13 0.25 0.21 -0.04 1.64 1.93 1dtwA1 LEU 323 HB3 0.06 -0.15 -0.13 -0.04 1.64 1.38 1dtwA1 LEU 323 HG 0.01 0.15 -0.02 -0.04 1.64 1.74 1dtwA1 LEU 323 HD13 -1.02 -0.04 -0.07 -0.04 0.93 -0.25 1dtwA1 LEU 323 HD23 0.27 0.01 -0.11 -0.04 0.89 1.02 1dtwA1 LEU 324 H 0.01 0.54 0.03 -0.55 8.37 8.39 1dtwA1 LEU 324 HA 0.04 0.07 0.72 -0.75 4.35 4.43 1dtwA1 LEU 324 HB2 0.07 0.08 0.25 -0.04 1.64 2.00 1dtwA1 LEU 324 HB3 0.04 -0.05 0.09 -0.04 1.64 1.68 1dtwA1 LEU 324 HG 0.08 0.18 -0.03 -0.04 1.64 1.83 1dtwA1 LEU 324 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 1dtwA1 LEU 324 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.92 1dtwA1 SER 325 H -0.08 0.64 0.12 -0.55 8.46 8.60 1dtwA1 SER 325 HA -0.10 -0.01 0.33 -0.75 4.49 3.96 1dtwA1 SER 325 HB2 -0.12 -0.05 0.12 -0.04 3.95 3.87 1dtwA1 SER 325 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.88 1dtwA1 GLN 326 H -0.37 0.06 -1.07 -0.55 8.47 6.55 1dtwA1 GLN 326 HA -0.45 0.18 0.92 -0.75 4.36 4.26 1dtwA1 GLN 326 HB2 -1.30 -0.01 0.01 -0.04 2.15 0.81 1dtwA1 GLN 326 HB3 -1.57 -0.05 0.13 -0.04 2.02 0.48 1dtwA1 GLN 326 HG2 -1.20 0.21 -0.06 -0.04 2.40 1.31 1dtwA1 GLN 326 HG3 -1.50 -0.05 -0.00 -0.04 2.39 0.80 1dtwA1 GLN 326 HE21 -0.24 -0.04 -0.04 -0.04 6.97 6.61 1dtwA1 GLN 326 HE22 -0.43 -0.09 -0.29 -0.04 7.69 6.84 1dtwA1 GLY 327 H -0.14 0.89 0.05 -0.55 8.43 8.68 1dtwA1 GLY 327 HA2 0.02 -0.01 0.46 -0.51 4.01 3.97 1dtwA1 GLY 327 HA3 0.01 0.01 0.47 -0.51 4.01 3.98 1dtwA1 TRP 328 H 0.12 0.65 0.07 -0.55 7.97 8.27 1dtwA1 TRP 328 HA 0.04 0.14 0.75 -0.75 4.62 4.79 1dtwA1 TRP 328 HB2 -0.02 0.09 0.14 -0.04 3.23 3.40 1dtwA1 TRP 328 HB3 0.04 -0.10 0.15 -0.04 3.23 3.28 1dtwA1 TRP 328 HD1 0.00 0.12 -0.27 -0.04 7.22 7.03 1dtwA1 TRP 328 HE1 0.01 -0.01 0.02 -0.04 10.20 10.17 1dtwA1 TRP 328 HE3 0.09 -0.02 -0.04 -0.04 7.59 7.59 1dtwA1 TRP 328 HZ2 0.04 -0.00 0.04 -0.04 7.44 7.48 1dtwA1 TRP 328 HZ3 0.28 0.01 -0.10 -0.04 7.13 7.28 1dtwA1 TRP 328 HH2 0.11 0.19 -0.00 -0.04 7.19 7.44 1dtwA1 TRP 329 H 0.24 0.27 -0.14 -0.55 7.97 7.80 1dtwA1 TRP 329 HA -0.02 0.03 0.53 -0.75 4.62 4.41 1dtwA1 TRP 329 HB2 -0.09 0.14 -0.43 -0.04 3.23 2.82 1dtwA1 TRP 329 HB3 -0.10 -0.02 -0.21 -0.04 3.23 2.87 1dtwA1 TRP 329 HD1 -0.12 -0.03 -0.21 -0.04 7.22 6.83 1dtwA1 TRP 329 HE1 0.04 -0.06 -0.04 -0.04 10.20 10.09 1dtwA1 TRP 329 HE3 -0.12 0.25 0.13 -0.04 7.59 7.82 1dtwA1 TRP 329 HZ2 0.20 -0.03 -0.04 -0.04 7.44 7.53 1dtwA1 TRP 329 HZ3 -0.20 0.03 0.00 -0.04 7.13 6.92 1dtwA1 TRP 329 HH2 -0.29 0.00 -0.03 -0.04 7.19 6.83 1dtwA1 ASP 330 H -0.69 0.14 0.18 -0.55 8.40 7.47 1dtwA1 ASP 330 HA -0.05 0.28 0.78 -0.75 4.63 4.89 1dtwA1 ASP 330 HB2 -0.09 -0.05 0.18 -0.04 2.71 2.71 1dtwA1 ASP 330 HB3 -0.07 0.20 -0.07 -0.04 2.70 2.72 1dtwA1 GLU 331 H -0.06 0.26 0.16 -0.55 8.60 8.40 1dtwA1 GLU 331 HA -0.03 0.09 0.43 -0.75 4.29 4.03 1dtwA1 GLU 331 HB2 -0.02 0.04 0.18 -0.04 2.09 2.24 1dtwA1 GLU 331 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 1dtwA1 GLU 331 HG2 0.03 0.01 0.04 -0.04 2.34 2.39 1dtwA1 GLU 331 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 1dtwA1 GLU 332 H -0.12 0.11 -0.13 -0.55 8.60 7.91 1dtwA1 GLU 332 HA -0.07 0.14 0.48 -0.75 4.29 4.08 1dtwA1 GLU 332 HB2 -0.12 -0.05 0.08 -0.04 2.09 1.96 1dtwA1 GLU 332 HB3 -0.09 0.08 -0.03 -0.04 1.99 1.91 1dtwA1 GLU 332 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.24 1dtwA1 GLU 332 HG3 -0.05 0.07 0.02 -0.04 2.34 2.34 1dtwA1 GLN 333 H -0.34 0.03 -0.17 -0.55 8.47 7.44 1dtwA1 GLN 333 HA -0.32 0.09 0.37 -0.75 4.36 3.75 1dtwA1 GLN 333 HB2 -0.63 -0.10 0.15 -0.04 2.15 1.53 1dtwA1 GLN 333 HB3 -1.83 0.06 0.05 -0.04 2.02 0.26 1dtwA1 GLN 333 HG2 -0.73 0.03 0.02 -0.04 2.40 1.68 1dtwA1 GLN 333 HG3 -0.33 0.01 0.04 -0.04 2.39 2.07 1dtwA1 GLN 333 HE21 -0.03 0.09 -0.02 -0.04 6.97 6.96 1dtwA1 GLN 333 HE22 -0.10 -0.01 0.00 -0.04 7.69 7.55 1dtwA1 GLU 334 H -0.56 0.53 -0.14 -0.55 8.60 7.88 1dtwA1 GLU 334 HA 0.62 0.02 0.42 -0.75 4.29 4.59 1dtwA1 GLU 334 HB2 0.64 0.01 0.03 -0.04 2.09 2.73 1dtwA1 GLU 334 HB3 0.06 0.04 0.16 -0.04 1.99 2.21 1dtwA1 GLU 334 HG2 0.23 0.01 -0.06 -0.04 2.34 2.48 1dtwA1 GLU 334 HG3 0.28 -0.01 -0.37 -0.04 2.34 2.20 1dtwA1 LYS 335 H -0.00 0.65 -0.06 -0.55 8.42 8.46 1dtwA1 LYS 335 HA 0.07 -0.02 0.38 -0.75 4.32 3.99 1dtwA1 LYS 335 HB2 -0.01 0.15 0.23 -0.04 1.87 2.19 1dtwA1 LYS 335 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1dtwA1 LYS 335 HG2 0.02 0.01 0.14 -0.04 1.46 1.59 1dtwA1 LYS 335 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 1dtwA1 LYS 335 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1dtwA1 LYS 335 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1dtwA1 LYS 335 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1dtwA1 LYS 335 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1dtwA1 ALA 336 H 0.02 0.45 -0.35 -0.55 8.40 7.98 1dtwA1 ALA 336 HA 0.05 0.03 0.50 -0.75 4.34 4.17 1dtwA1 ALA 336 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1dtwA1 TRP 337 H 0.36 0.47 -0.07 -0.55 7.97 8.19 1dtwA1 TRP 337 HA 0.14 -0.01 0.49 -0.75 4.62 4.48 1dtwA1 TRP 337 HB2 0.49 0.06 0.15 -0.04 3.23 3.88 1dtwA1 TRP 337 HB3 0.41 0.11 0.20 -0.04 3.23 3.91 1dtwA1 TRP 337 HD1 0.27 -0.01 -0.08 -0.04 7.22 7.36 1dtwA1 TRP 337 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1dtwA1 TRP 337 HE3 0.16 0.03 0.06 -0.04 7.59 7.79 1dtwA1 TRP 337 HZ2 0.04 0.15 0.04 -0.04 7.44 7.63 1dtwA1 TRP 337 HZ3 0.08 0.03 -0.01 -0.04 7.13 7.20 1dtwA1 TRP 337 HH2 0.05 0.04 -0.02 -0.04 7.19 7.22 1dtwA1 ARG 338 H 0.19 0.54 -0.11 -0.55 8.46 8.52 1dtwA1 ARG 338 HA -0.17 -0.02 0.34 -0.75 4.34 3.74 1dtwA1 ARG 338 HB2 0.03 0.22 0.14 -0.04 1.90 2.24 1dtwA1 ARG 338 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.69 1dtwA1 ARG 338 HG2 0.03 -0.04 0.00 -0.04 1.67 1.63 1dtwA1 ARG 338 HG3 0.14 -0.04 0.01 -0.04 1.67 1.74 1dtwA1 ARG 338 HD2 0.12 0.06 -0.14 -0.04 3.22 3.22 1dtwA1 ARG 338 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 1dtwA1 LYS 339 H -0.01 0.34 -0.29 -0.55 8.42 7.91 1dtwA1 LYS 339 HA -0.06 0.02 0.43 -0.75 4.32 3.95 1dtwA1 LYS 339 HB2 0.01 0.13 0.23 -0.04 1.87 2.19 1dtwA1 LYS 339 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.70 1dtwA1 LYS 339 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1dtwA1 LYS 339 HG3 -0.00 0.07 0.06 -0.04 1.46 1.54 1dtwA1 LYS 339 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1dtwA1 LYS 339 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1dtwA1 LYS 339 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1dtwA1 LYS 339 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1dtwA1 GLN 340 H -0.04 0.66 0.05 -0.55 8.47 8.59 1dtwA1 GLN 340 HA -0.06 0.03 0.43 -0.75 4.36 4.00 1dtwA1 GLN 340 HB2 0.08 0.01 0.11 -0.04 2.15 2.31 1dtwA1 GLN 340 HB3 0.04 0.05 0.22 -0.04 2.02 2.29 1dtwA1 GLN 340 HG2 -0.12 -0.01 -0.16 -0.04 2.40 2.07 1dtwA1 GLN 340 HG3 -0.03 -0.07 -0.17 -0.04 2.39 2.08 1dtwA1 GLN 340 HE21 0.12 0.02 -0.02 -0.04 6.97 7.04 1dtwA1 GLN 340 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 1dtwA1 SER 341 H -0.74 0.65 0.04 -0.55 8.46 7.86 1dtwA1 SER 341 HA -0.44 -0.02 0.39 -0.75 4.49 3.68 1dtwA1 SER 341 HB2 -0.50 -0.07 0.03 -0.04 3.95 3.38 1dtwA1 SER 341 HB3 -1.61 -0.02 0.10 -0.04 3.93 2.35 1dtwA1 ARG 342 H -0.26 0.52 -0.32 -0.55 8.46 7.86 1dtwA1 ARG 342 HA -0.14 -0.05 0.42 -0.75 4.34 3.81 1dtwA1 ARG 342 HB2 -0.13 0.26 0.22 -0.04 1.90 2.21 1dtwA1 ARG 342 HB3 -0.10 0.10 0.24 -0.04 1.80 2.00 1dtwA1 ARG 342 HG2 -0.08 -0.01 -0.10 -0.04 1.67 1.43 1dtwA1 ARG 342 HG3 -0.10 -0.06 0.05 -0.04 1.67 1.52 1dtwA1 ARG 342 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.12 1dtwA1 ARG 342 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.08 1dtwA1 ARG 343 H -0.10 0.75 0.04 -0.55 8.46 8.60 1dtwA1 ARG 343 HA -0.05 -0.02 0.38 -0.75 4.34 3.90 1dtwA1 ARG 343 HB2 -0.04 -0.02 0.14 -0.04 1.90 1.93 1dtwA1 ARG 343 HB3 -0.06 0.13 0.26 -0.04 1.80 2.09 1dtwA1 ARG 343 HG2 -0.02 -0.01 -0.32 -0.04 1.67 1.27 1dtwA1 ARG 343 HG3 -0.02 -0.03 -0.00 -0.04 1.67 1.57 1dtwA1 ARG 343 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1dtwA1 ARG 343 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 1dtwA1 LYS 344 H -0.09 0.80 -0.07 -0.55 8.42 8.50 1dtwA1 LYS 344 HA -0.02 0.01 0.41 -0.75 4.32 3.97 1dtwA1 LYS 344 HB2 -0.09 0.05 0.15 -0.04 1.87 1.94 1dtwA1 LYS 344 HB3 -0.02 -0.08 -0.00 -0.04 1.79 1.65 1dtwA1 LYS 344 HG2 -0.05 0.18 0.00 -0.04 1.46 1.56 1dtwA1 LYS 344 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.33 1dtwA1 LYS 344 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1dtwA1 LYS 344 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1dtwA1 LYS 344 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1dtwA1 LYS 344 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1dtwA1 VAL 345 H -0.08 0.83 0.01 -0.55 8.24 8.45 1dtwA1 VAL 345 HA 0.00 -0.05 0.45 -0.75 4.13 3.78 1dtwA1 VAL 345 HB -0.08 0.12 0.21 -0.04 2.12 2.32 1dtwA1 VAL 345 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 1dtwA1 VAL 345 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 1dtwA1 MET 346 H -0.05 0.75 0.03 -0.55 8.47 8.65 1dtwA1 MET 346 HA 0.01 -0.03 0.38 -0.75 4.52 4.14 1dtwA1 MET 346 HB2 -0.07 0.13 0.14 -0.04 2.15 2.31 1dtwA1 MET 346 HB3 -0.02 0.08 0.02 -0.04 2.03 2.07 1dtwA1 MET 346 HG2 -0.05 -0.00 0.01 -0.04 2.63 2.55 1dtwA1 MET 346 HG3 0.04 -0.04 0.08 -0.04 2.56 2.60 1dtwA1 MET 346 HE3 -0.16 -0.00 0.01 -0.04 2.10 1.91 1dtwA1 GLU 347 H 0.01 0.39 -0.56 -0.55 8.60 7.89 1dtwA1 GLU 347 HA 0.02 0.02 0.54 -0.75 4.29 4.12 1dtwA1 GLU 347 HB2 -0.00 0.24 0.24 -0.04 2.09 2.52 1dtwA1 GLU 347 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.87 1dtwA1 GLU 347 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1dtwA1 GLU 347 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1dtwA1 ALA 348 H 0.04 0.50 -0.06 -0.55 8.40 8.34 1dtwA1 ALA 348 HA -0.01 0.03 0.51 -0.75 4.34 4.12 1dtwA1 ALA 348 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1dtwA1 PHE 349 H 0.18 0.54 -0.07 -0.55 8.34 8.43 1dtwA1 PHE 349 HA -0.04 0.01 0.34 -0.75 4.62 4.18 1dtwA1 PHE 349 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1dtwA1 PHE 349 HB3 -0.03 0.18 0.21 -0.04 3.06 3.38 1dtwA1 PHE 349 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1dtwA1 PHE 349 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.36 1dtwA1 PHE 349 HZ 0.06 0.01 -0.02 -0.04 7.32 7.34 1dtwA1 GLU 350 H 0.14 0.57 -0.05 -0.55 8.60 8.71 1dtwA1 GLU 350 HA -0.20 0.03 0.37 -0.75 4.29 3.73 1dtwA1 GLU 350 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1dtwA1 GLU 350 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 1dtwA1 GLU 350 HG2 0.14 -0.05 0.07 -0.04 2.34 2.45 1dtwA1 GLU 350 HG3 0.16 0.42 0.23 -0.04 2.34 3.12 1dtwA1 GLN 351 H -0.07 0.30 -0.36 -0.55 8.47 7.80 1dtwA1 GLN 351 HA -0.10 0.01 0.34 -0.75 4.36 3.86 1dtwA1 GLN 351 HB2 -0.06 0.07 0.16 -0.04 2.15 2.27 1dtwA1 GLN 351 HB3 -0.07 -0.06 -0.01 -0.04 2.02 1.83 1dtwA1 GLN 351 HG2 -0.04 0.17 0.12 -0.04 2.40 2.62 1dtwA1 GLN 351 HG3 -0.04 -0.08 0.04 -0.04 2.39 2.27 1dtwA1 GLN 351 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.89 1dtwA1 GLN 351 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.58 1dtwA1 ALA 352 H -0.23 0.53 -0.24 -0.55 8.40 7.92 1dtwA1 ALA 352 HA -0.20 -0.03 0.49 -0.75 4.34 3.84 1dtwA1 ALA 352 HB3 -0.31 0.00 -0.02 -0.04 1.41 1.04 1dtwA1 GLU 353 H -0.60 0.46 -0.09 -0.55 8.60 7.84 1dtwA1 GLU 353 HA -0.77 0.05 0.39 -0.75 4.29 3.20 1dtwA1 GLU 353 HB2 -0.38 0.12 0.23 -0.04 2.09 2.01 1dtwA1 GLU 353 HB3 -0.26 -0.04 -0.02 -0.04 1.99 1.63 1dtwA1 GLU 353 HG2 -0.96 -0.01 0.02 -0.04 2.34 1.35 1dtwA1 GLU 353 HG3 -1.15 -0.00 -0.11 -0.04 2.34 1.04 1dtwA1 ARG 354 H -0.21 0.38 -0.12 -0.55 8.46 7.96 1dtwA1 ARG 354 HA -0.10 0.15 0.60 -0.75 4.34 4.24 1dtwA1 ARG 354 HB2 -0.07 -0.05 0.16 -0.04 1.90 1.89 1dtwA1 ARG 354 HB3 -0.08 -0.07 0.06 -0.04 1.80 1.67 1dtwA1 ARG 354 HG2 -0.13 0.36 0.09 -0.04 1.67 1.95 1dtwA1 ARG 354 HG3 -0.09 0.01 -0.05 -0.04 1.67 1.50 1dtwA1 ARG 354 HD2 -0.06 -0.07 -0.08 -0.04 3.22 2.96 1dtwA1 ARG 354 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.07 1dtwA1 LYS 355 H -0.15 0.35 -0.52 -0.55 8.42 7.54 1dtwA1 LYS 355 HA -0.06 0.09 0.79 -0.75 4.32 4.38 1dtwA1 LYS 355 HB2 -0.09 0.06 0.10 -0.04 1.87 1.90 1dtwA1 LYS 355 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.71 1dtwA1 LYS 355 HG2 -0.06 -0.06 -0.00 -0.04 1.46 1.29 1dtwA1 LYS 355 HG3 -0.11 0.45 0.10 -0.04 1.46 1.86 1dtwA1 LYS 355 HD2 -0.07 -0.07 0.02 -0.04 1.69 1.53 1dtwA1 LYS 355 HD3 -0.05 -0.12 0.02 -0.04 1.68 1.49 1dtwA1 LYS 355 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1dtwA1 LYS 355 HE3 -0.08 0.16 -0.15 -0.04 2.99 2.88 1dtwA1 PRO 356 HA -0.06 0.23 0.65 -0.51 4.44 4.75 1dtwA1 PRO 356 HB2 -0.01 0.11 -0.26 -0.04 2.28 2.09 1dtwA1 PRO 356 HB3 -0.02 0.04 -0.01 -0.04 2.02 1.99 1dtwA1 PRO 356 HG2 -0.00 -0.06 -0.01 -0.04 2.03 1.91 1dtwA1 PRO 356 HG3 -0.01 -0.04 0.03 -0.04 2.03 1.97 1dtwA1 PRO 356 HD2 -0.03 -0.06 0.23 -0.04 3.68 3.78 1dtwA1 PRO 356 HD3 -0.03 0.16 0.22 -0.04 3.65 3.95 1dtwA1 LYS 357 H -0.21 0.49 0.34 -0.55 8.42 8.49 1dtwA1 LYS 357 HA -0.06 -0.00 0.60 -0.75 4.32 4.10 1dtwA1 LYS 357 HB2 -0.90 -0.06 0.11 -0.04 1.87 0.98 1dtwA1 LYS 357 HB3 -0.20 0.06 0.12 -0.04 1.79 1.72 1dtwA1 LYS 357 HG2 -0.34 -0.09 0.05 -0.04 1.46 1.04 1dtwA1 LYS 357 HG3 -0.10 0.26 -0.08 -0.04 1.46 1.50 1dtwA1 LYS 357 HD2 -0.13 -0.20 0.02 -0.04 1.69 1.34 1dtwA1 LYS 357 HD3 -0.24 -0.03 0.11 -0.04 1.68 1.48 1dtwA1 LYS 357 HE2 0.03 -0.00 -0.15 -0.04 2.99 2.83 1dtwA1 LYS 357 HE3 0.02 0.05 0.06 -0.04 2.99 3.07 1dtwA1 PRO 358 HA 0.07 -0.04 0.36 -0.51 4.44 4.32 1dtwA1 PRO 358 HB2 0.12 0.09 -0.12 -0.04 2.28 2.32 1dtwA1 PRO 358 HB3 0.08 -0.06 0.09 -0.04 2.02 2.08 1dtwA1 PRO 358 HG2 0.06 -0.02 -0.23 -0.04 2.03 1.80 1dtwA1 PRO 358 HG3 0.05 -0.00 -0.12 -0.04 2.03 1.91 1dtwA1 PRO 358 HD2 0.07 0.20 0.08 -0.04 3.68 3.99 1dtwA1 PRO 358 HD3 0.02 0.12 -0.02 -0.04 3.65 3.74 1dtwA1 ASN 359 H 0.09 0.05 0.14 -0.55 8.53 8.27 1dtwA1 ASN 359 HA 0.14 0.46 0.62 -0.75 4.76 5.23 1dtwA1 ASN 359 HB2 0.07 0.01 -0.00 -0.04 2.88 2.92 1dtwA1 ASN 359 HB3 0.07 -0.08 0.14 -0.04 2.79 2.88 1dtwA1 ASN 359 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.01 1dtwA1 ASN 359 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 1dtwA1 PRO 360 HA -0.00 0.13 0.33 -0.51 4.44 4.38 1dtwA1 PRO 360 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 1dtwA1 PRO 360 HB3 -0.14 0.02 0.08 -0.04 2.02 1.95 1dtwA1 PRO 360 HG2 -0.15 0.02 0.05 -0.04 2.03 1.91 1dtwA1 PRO 360 HG3 -0.48 0.10 0.06 -0.04 2.03 1.67 1dtwA1 PRO 360 HD2 0.06 0.08 0.22 -0.04 3.68 3.99 1dtwA1 PRO 360 HD3 0.19 0.31 0.28 -0.04 3.65 4.39 1dtwA1 ASN 361 H 0.07 0.09 -0.55 -0.55 8.53 7.60 1dtwA1 ASN 361 HA 0.22 0.07 0.40 -0.75 4.76 4.69 1dtwA1 ASN 361 HB2 0.07 0.03 -0.02 -0.04 2.88 2.92 1dtwA1 ASN 361 HB3 0.07 -0.03 0.06 -0.04 2.79 2.85 1dtwA1 ASN 361 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 1dtwA1 ASN 361 HD22 0.05 0.02 -0.05 -0.04 7.74 7.72 1dtwA1 LEU 362 H 0.09 0.68 -0.29 -0.55 8.37 8.29 1dtwA1 LEU 362 HA 0.09 -0.01 0.48 -0.75 4.35 4.15 1dtwA1 LEU 362 HB2 0.07 0.17 0.00 -0.04 1.64 1.84 1dtwA1 LEU 362 HB3 0.06 0.05 0.10 -0.04 1.64 1.81 1dtwA1 LEU 362 HG 0.07 -0.04 0.05 -0.04 1.64 1.68 1dtwA1 LEU 362 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 1dtwA1 LEU 362 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1dtwA1 LEU 363 H 0.03 0.36 -0.37 -0.55 8.37 7.84 1dtwA1 LEU 363 HA -0.07 0.20 0.55 -0.75 4.35 4.28 1dtwA1 LEU 363 HB2 -0.22 -0.01 0.11 -0.04 1.64 1.49 1dtwA1 LEU 363 HB3 -0.12 0.04 0.07 -0.04 1.64 1.58 1dtwA1 LEU 363 HG -0.47 0.08 0.02 -0.04 1.64 1.22 1dtwA1 LEU 363 HD13 -1.30 -0.00 -0.41 -0.04 0.93 -0.82 1dtwA1 LEU 363 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.59 1dtwA1 PHE 364 H 0.19 0.25 -0.26 -0.55 8.34 7.96 1dtwA1 PHE 364 HA 0.02 0.16 0.76 -0.75 4.62 4.81 1dtwA1 PHE 364 HB2 0.01 0.09 0.04 -0.04 3.15 3.25 1dtwA1 PHE 364 HB3 0.02 -0.09 0.05 -0.04 3.06 3.00 1dtwA1 PHE 364 HD2 0.00 0.05 0.03 -0.04 7.28 7.32 1dtwA1 PHE 364 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 1dtwA1 PHE 364 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 1dtwA1 SER 365 H 0.12 0.18 -0.19 -0.55 8.46 8.02 1dtwA1 SER 365 HA 0.11 0.05 0.73 -0.75 4.49 4.62 1dtwA1 SER 365 HB2 0.07 -0.04 0.09 -0.04 3.95 4.02 1dtwA1 SER 365 HB3 0.09 -0.03 0.05 -0.04 3.93 4.00 1dtwA1 ASP 366 H 0.07 0.13 0.12 -0.55 8.40 8.18 1dtwA1 ASP 366 HA 0.05 0.15 0.32 -0.75 4.63 4.40 1dtwA1 ASP 366 HB2 0.03 0.33 -0.13 -0.04 2.71 2.90 1dtwA1 ASP 366 HB3 0.02 -0.03 0.12 -0.04 2.70 2.76 1dtwA1 VAL 367 H 0.07 0.09 -0.52 -0.55 8.24 7.33 1dtwA1 VAL 367 HA -0.07 0.07 0.39 -0.75 4.13 3.77 1dtwA1 VAL 367 HB 0.17 -0.08 0.07 -0.04 2.12 2.24 1dtwA1 VAL 367 HG13 -0.17 -0.03 -0.10 -0.04 0.97 0.62 1dtwA1 VAL 367 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 1dtwA1 TYR 368 H 0.20 0.07 -0.13 -0.55 8.29 7.87 1dtwA1 TYR 368 HA 0.02 0.18 0.67 -0.75 4.56 4.68 1dtwA1 TYR 368 HB2 0.02 0.28 0.03 -0.04 3.06 3.36 1dtwA1 TYR 368 HB3 0.02 -0.18 0.14 -0.04 2.98 2.92 1dtwA1 TYR 368 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.09 1dtwA1 TYR 368 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1dtwA1 GLN 369 H 0.17 0.08 0.09 -0.55 8.47 8.27 1dtwA1 GLN 369 HA 0.07 0.14 0.48 -0.75 4.36 4.28 1dtwA1 GLN 369 HB2 0.07 0.04 0.11 -0.04 2.15 2.32 1dtwA1 GLN 369 HB3 0.07 -0.11 0.15 -0.04 2.02 2.10 1dtwA1 GLN 369 HG2 0.04 -0.03 -0.16 -0.04 2.40 2.22 1dtwA1 GLN 369 HG3 0.05 0.04 0.03 -0.04 2.39 2.46 1dtwA1 GLN 369 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1dtwA1 GLN 369 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 1dtwA1 GLU 370 H 0.09 0.03 0.03 -0.55 8.60 8.19 1dtwA1 GLU 370 HA 0.04 0.16 0.67 -0.75 4.29 4.41 1dtwA1 GLU 370 HB2 0.02 0.02 0.02 -0.04 2.09 2.12 1dtwA1 GLU 370 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1dtwA1 GLU 370 HG2 -0.00 0.12 -0.31 -0.04 2.34 2.11 1dtwA1 GLU 370 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1dtwA1 MET 371 H 0.04 0.13 0.09 -0.55 8.47 8.18 1dtwA1 MET 371 HA 0.09 0.16 0.59 -0.75 4.52 4.60 1dtwA1 MET 371 HB2 0.05 0.02 0.07 -0.04 2.15 2.26 1dtwA1 MET 371 HB3 0.02 -0.06 0.08 -0.04 2.03 2.03 1dtwA1 MET 371 HG2 0.02 0.01 -0.20 -0.04 2.63 2.42 1dtwA1 MET 371 HG3 0.09 0.09 0.01 -0.04 2.56 2.72 1dtwA1 MET 371 HE3 0.08 -0.00 -0.10 -0.04 2.10 2.04 1dtwA1 PRO 372 HA -0.09 0.10 0.49 -0.51 4.44 4.43 1dtwA1 PRO 372 HB2 -0.05 -0.21 0.08 -0.04 2.28 2.05 1dtwA1 PRO 372 HB3 -0.15 0.05 0.12 -0.04 2.02 1.99 1dtwA1 PRO 372 HG2 -0.31 0.08 0.07 -0.04 2.03 1.84 1dtwA1 PRO 372 HG3 -0.49 0.10 0.05 -0.04 2.03 1.64 1dtwA1 PRO 372 HD2 0.09 0.08 0.22 -0.04 3.68 4.03 1dtwA1 PRO 372 HD3 0.09 0.33 0.29 -0.04 3.65 4.32 1dtwA1 ALA 373 H -0.05 0.19 0.18 -0.55 8.40 8.18 1dtwA1 ALA 373 HA -0.03 0.13 0.40 -0.75 4.34 4.09 1dtwA1 ALA 373 HB3 -0.03 0.03 0.13 -0.04 1.41 1.49 1dtwA1 GLN 374 H -0.03 0.12 -0.10 -0.55 8.47 7.92 1dtwA1 GLN 374 HA -0.02 0.09 0.39 -0.75 4.36 4.07 1dtwA1 GLN 374 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.13 1dtwA1 GLN 374 HB3 0.00 0.08 -0.02 -0.04 2.02 2.03 1dtwA1 GLN 374 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.34 1dtwA1 GLN 374 HG3 -0.01 0.06 0.02 -0.04 2.39 2.42 1dtwA1 GLN 374 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.94 1dtwA1 GLN 374 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1dtwA1 LEU 375 H -0.00 0.08 -0.44 -0.55 8.37 7.46 1dtwA1 LEU 375 HA 0.07 0.08 0.46 -0.75 4.35 4.21 1dtwA1 LEU 375 HB2 0.07 -0.08 0.11 -0.04 1.64 1.70 1dtwA1 LEU 375 HB3 0.06 0.13 0.10 -0.04 1.64 1.88 1dtwA1 LEU 375 HG 0.19 0.01 0.07 -0.04 1.64 1.88 1dtwA1 LEU 375 HD13 0.19 0.02 -0.03 -0.04 0.93 1.07 1dtwA1 LEU 375 HD23 0.22 -0.01 0.09 -0.04 0.89 1.15 1dtwA1 ARG 376 H -0.02 0.55 -0.20 -0.55 8.46 8.24 1dtwA1 ARG 376 HA -0.12 0.04 0.44 -0.75 4.34 3.95 1dtwA1 ARG 376 HB2 -0.03 0.06 0.02 -0.04 1.90 1.91 1dtwA1 ARG 376 HB3 -0.04 0.12 0.12 -0.04 1.80 1.95 1dtwA1 ARG 376 HG2 -0.07 -0.07 -0.00 -0.04 1.67 1.49 1dtwA1 ARG 376 HG3 -0.06 -0.00 0.06 -0.04 1.67 1.62 1dtwA1 ARG 376 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 1dtwA1 ARG 376 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1dtwA1 LYS 377 H -0.05 0.40 -0.24 -0.55 8.42 7.98 1dtwA1 LYS 377 HA -0.06 0.01 0.41 -0.75 4.32 3.92 1dtwA1 LYS 377 HB2 -0.03 0.18 0.15 -0.04 1.87 2.13 1dtwA1 LYS 377 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.72 1dtwA1 LYS 377 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1dtwA1 LYS 377 HG3 -0.03 0.13 -0.03 -0.04 1.46 1.50 1dtwA1 LYS 377 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1dtwA1 LYS 377 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1dtwA1 LYS 377 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1dtwA1 LYS 377 HE3 -0.02 -0.06 -0.10 -0.04 2.99 2.78 1dtwA1 GLN 378 H -0.06 0.35 -0.35 -0.55 8.47 7.85 1dtwA1 GLN 378 HA -0.03 0.04 0.52 -0.75 4.36 4.12 1dtwA1 GLN 378 HB2 0.06 0.20 0.16 -0.04 2.15 2.54 1dtwA1 GLN 378 HB3 0.19 -0.01 0.05 -0.04 2.02 2.20 1dtwA1 GLN 378 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1dtwA1 GLN 378 HG3 0.02 0.07 0.05 -0.04 2.39 2.49 1dtwA1 GLN 378 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.91 1dtwA1 GLN 378 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 1dtwA1 GLN 379 H -0.38 0.29 -0.30 -0.55 8.47 7.54 1dtwA1 GLN 379 HA -1.65 0.05 0.41 -0.75 4.36 2.42 1dtwA1 GLN 379 HB2 -0.55 0.06 0.21 -0.04 2.15 1.84 1dtwA1 GLN 379 HB3 -0.30 0.08 0.27 -0.04 2.02 2.02 1dtwA1 GLN 379 HG2 -0.29 -0.05 -0.08 -0.04 2.40 1.94 1dtwA1 GLN 379 HG3 -0.54 0.03 0.07 -0.04 2.39 1.90 1dtwA1 GLN 379 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1dtwA1 GLN 379 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1dtwA1 GLU 380 H -0.19 0.63 0.06 -0.55 8.60 8.56 1dtwA1 GLU 380 HA -0.09 -0.01 0.35 -0.75 4.29 3.79 1dtwA1 GLU 380 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.03 1dtwA1 GLU 380 HB3 -0.08 0.03 0.13 -0.04 1.99 2.03 1dtwA1 GLU 380 HG2 -0.08 0.18 0.17 -0.04 2.34 2.57 1dtwA1 GLU 380 HG3 -0.05 -0.01 -0.19 -0.04 2.34 2.06 1dtwA1 SER 381 H -0.11 0.33 -0.70 -0.55 8.46 7.44 1dtwA1 SER 381 HA -0.01 -0.03 0.45 -0.75 4.49 4.15 1dtwA1 SER 381 HB2 -0.02 0.04 0.14 -0.04 3.95 4.06 1dtwA1 SER 381 HB3 -0.04 0.22 0.22 -0.04 3.93 4.28 1dtwA1 LEU 382 H -0.06 0.62 0.01 -0.55 8.37 8.39 1dtwA1 LEU 382 HA 0.06 -0.01 0.42 -0.75 4.35 4.06 1dtwA1 LEU 382 HB2 0.18 0.05 0.15 -0.04 1.64 1.99 1dtwA1 LEU 382 HB3 0.05 0.11 0.11 -0.04 1.64 1.87 1dtwA1 LEU 382 HG 0.01 -0.06 -0.08 -0.04 1.64 1.48 1dtwA1 LEU 382 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1dtwA1 LEU 382 HD23 0.17 0.00 -0.04 -0.04 0.89 0.99 1dtwA1 ALA 383 H -0.04 0.35 -0.46 -0.55 8.40 7.71 1dtwA1 ALA 383 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1dtwA1 ALA 383 HB3 -0.03 0.08 0.11 -0.04 1.41 1.52 1dtwA1 ARG 384 H 0.01 0.60 0.10 -0.55 8.46 8.61 1dtwA1 ARG 384 HA 0.01 -0.01 0.40 -0.75 4.34 4.00 1dtwA1 ARG 384 HB2 0.04 0.12 0.21 -0.04 1.90 2.23 1dtwA1 ARG 384 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.77 1dtwA1 ARG 384 HG2 0.01 -0.04 0.07 -0.04 1.67 1.67 1dtwA1 ARG 384 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 1dtwA1 ARG 384 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1dtwA1 ARG 384 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1dtwA1 HIS 385 H 0.14 0.64 -0.27 -0.55 8.41 8.37 1dtwA1 HIS 385 HA 0.17 -0.02 0.38 -0.75 4.63 4.41 1dtwA1 HIS 385 HB2 0.02 0.02 0.09 -0.04 3.26 3.35 1dtwA1 HIS 385 HB3 -0.03 0.15 0.17 -0.04 3.20 3.45 1dtwA1 HIS 385 HD2 -0.28 0.04 -0.14 -0.04 6.97 6.56 1dtwA1 HIS 385 HE1 -0.51 -0.01 -0.02 -0.04 7.75 7.17 1dtwA1 LEU 386 H 0.01 0.72 -0.03 -0.55 8.37 8.52 1dtwA1 LEU 386 HA -0.17 -0.07 0.54 -0.75 4.35 3.89 1dtwA1 LEU 386 HB2 -0.05 0.11 0.16 -0.04 1.64 1.83 1dtwA1 LEU 386 HB3 -0.07 -0.06 0.08 -0.04 1.64 1.54 1dtwA1 LEU 386 HG -0.10 0.19 0.08 -0.04 1.64 1.77 1dtwA1 LEU 386 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1dtwA1 LEU 386 HD23 -0.54 -0.02 -0.02 -0.04 0.89 0.26 1dtwA1 GLN 387 H -0.02 0.55 -0.21 -0.55 8.47 8.24 1dtwA1 GLN 387 HA -0.04 0.00 0.41 -0.75 4.36 3.98 1dtwA1 GLN 387 HB2 -0.02 0.21 0.18 -0.04 2.15 2.48 1dtwA1 GLN 387 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.93 1dtwA1 GLN 387 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.30 1dtwA1 GLN 387 HG3 -0.01 0.31 0.03 -0.04 2.39 2.68 1dtwA1 GLN 387 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 1dtwA1 GLN 387 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1dtwA1 THR 388 H -0.07 0.32 -0.32 -0.55 8.28 7.66 1dtwA1 THR 388 HA -0.20 0.15 0.77 -0.75 4.39 4.35 1dtwA1 THR 388 HB -0.28 0.08 0.11 -0.04 4.32 4.18 1dtwA1 THR 388 HG23 -0.70 -0.02 -0.02 -0.04 1.22 0.44 1dtwA1 TYR 389 H -0.03 0.47 0.16 -0.55 8.29 8.35 1dtwA1 TYR 389 HA 0.03 0.22 1.07 -0.75 4.56 5.13 1dtwA1 TYR 389 HB2 -0.07 0.06 0.03 -0.04 3.06 3.03 1dtwA1 TYR 389 HB3 0.37 -0.05 0.15 -0.04 2.98 3.41 1dtwA1 TYR 389 HD2 -0.16 0.20 0.08 -0.04 7.15 7.22 1dtwA1 TYR 389 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 1dtwA1 GLY 390 H 0.01 0.54 0.06 -0.55 8.43 8.49 1dtwA1 GLY 390 HA2 0.21 -0.03 0.37 -0.51 4.01 4.05 1dtwA1 GLY 390 HA3 0.05 0.18 0.39 -0.51 4.01 4.12 1dtwA1 GLU 391 H -0.06 0.10 -0.74 -0.55 8.60 7.36 1dtwA1 GLU 391 HA -0.03 0.08 0.50 -0.75 4.29 4.08 1dtwA1 GLU 391 HB2 -0.19 -0.01 0.08 -0.04 2.09 1.93 1dtwA1 GLU 391 HB3 -0.11 -0.02 0.06 -0.04 1.99 1.88 1dtwA1 GLU 391 HG2 -0.24 -0.03 -0.06 -0.04 2.34 1.97 1dtwA1 GLU 391 HG3 -0.97 0.04 -0.05 -0.04 2.34 1.32 1dtwA1 HIS 392 H 0.04 0.76 -0.03 -0.55 8.41 8.64 1dtwA1 HIS 392 HA -0.05 0.12 0.74 -0.75 4.63 4.69 1dtwA1 HIS 392 HB2 -0.18 0.04 0.07 -0.04 3.26 3.16 1dtwA1 HIS 392 HB3 -0.21 -0.05 0.16 -0.04 3.20 3.06 1dtwA1 HIS 392 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.92 1dtwA1 HIS 392 HE1 0.13 -0.01 0.04 -0.04 7.75 7.87 1dtwA1 TYR 393 H 0.21 0.39 -0.36 -0.55 8.29 7.97 1dtwA1 TYR 393 HA 0.07 0.22 0.91 -0.75 4.56 5.01 1dtwA1 TYR 393 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 1dtwA1 TYR 393 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 1dtwA1 TYR 393 HD2 0.05 -0.01 -0.13 -0.04 7.15 7.03 1dtwA1 TYR 393 HE2 0.13 -0.02 -0.13 -0.04 6.85 6.78 1dtwA1 PRO 394 HA 0.28 0.13 0.62 -0.51 4.44 4.96 1dtwA1 PRO 394 HB2 0.45 0.03 0.22 -0.04 2.28 2.94 1dtwA1 PRO 394 HB3 0.10 0.05 0.15 -0.04 2.02 2.27 1dtwA1 PRO 394 HG2 0.15 0.07 0.08 -0.04 2.03 2.28 1dtwA1 PRO 394 HG3 0.08 0.07 0.02 -0.04 2.03 2.16 1dtwA1 PRO 394 HD2 0.14 0.11 0.09 -0.04 3.68 3.98 1dtwA1 PRO 394 HD3 0.14 0.15 0.23 -0.04 3.65 4.13 1dtwA1 LEU 395 H 0.18 0.44 -0.50 -0.55 8.37 7.94 1dtwA1 LEU 395 HA 0.16 0.06 0.32 -0.75 4.35 4.14 1dtwA1 LEU 395 HB2 0.09 0.02 0.03 -0.04 1.64 1.74 1dtwA1 LEU 395 HB3 0.08 0.01 0.03 -0.04 1.64 1.71 1dtwA1 LEU 395 HG 0.15 0.17 0.05 -0.04 1.64 1.96 1dtwA1 LEU 395 HD13 0.04 -0.03 0.03 -0.04 0.93 0.92 1dtwA1 LEU 395 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1dtwA1 ASP 396 H 0.16 0.07 -0.28 -0.55 8.40 7.80 1dtwA1 ASP 396 HA 0.05 0.13 0.43 -0.75 4.63 4.49 1dtwA1 ASP 396 HB2 -0.08 0.03 0.01 -0.04 2.71 2.62 1dtwA1 ASP 396 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 1dtwA1 HIS 397 H 0.36 0.23 -0.25 -0.55 8.41 8.21 1dtwA1 HIS 397 HA -0.02 0.08 0.52 -0.75 4.63 4.46 1dtwA1 HIS 397 HB2 0.12 0.14 0.13 -0.04 3.26 3.60 1dtwA1 HIS 397 HB3 -0.19 0.00 0.11 -0.04 3.20 3.08 1dtwA1 HIS 397 HD2 0.12 -0.11 0.06 -0.04 6.97 6.99 1dtwA1 HIS 397 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1dtwA1 PHE 398 H 0.46 0.19 -0.30 -0.55 8.34 8.14 1dtwA1 PHE 398 HA 0.07 0.16 0.92 -0.75 4.62 5.02 1dtwA1 PHE 398 HB2 0.07 -0.06 0.05 -0.04 3.15 3.16 1dtwA1 PHE 398 HB3 0.05 0.19 0.12 -0.04 3.06 3.38 1dtwA1 PHE 398 HD2 0.09 0.25 -0.03 -0.04 7.28 7.55 1dtwA1 PHE 398 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1dtwA1 PHE 398 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1dtwA1 ASP 399 H 0.17 0.69 -0.03 -0.55 8.40 8.69 1dtwA1 ASP 399 HA 0.06 0.05 0.41 -0.75 4.63 4.40 1dtwA1 ASP 399 HB2 0.06 0.24 -0.07 -0.04 2.71 2.90 1dtwA1 ASP 399 HB3 0.09 -0.23 -0.11 -0.04 2.70 2.41 1dtwA1 LYS 400 H 0.04 0.15 0.08 -0.55 8.42 8.14 1dtwA1 LYS 400 HA 0.03 0.01 0.20 -0.75 4.32 3.81 1dtwA1 LYS 400 HB2 0.04 -0.08 -0.24 -0.04 1.87 1.55 1dtwA1 LYS 400 HB3 0.05 0.19 0.24 -0.04 1.79 2.23 1dtwA1 LYS 400 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1dtwA1 LYS 400 HG3 0.03 -0.04 0.01 -0.04 1.46 1.41 1dtwA1 LYS 400 HD2 0.03 0.03 0.05 -0.04 1.69 1.75 1dtwA1 LYS 400 HD3 0.02 0.02 0.04 -0.04 1.68 1.73 1dtwA1 LYS 400 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1dtwA1 LYS 400 HE3 0.01 0.00 0.01 -0.04 2.99 2.97