============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 2 0.900 -50.449 -23.258 1.315 -99.200 -91.000 PHE 9 1.000 -57.981 -30.356 1.334 -99.200 -91.000 PHE 15 1.000 -67.315 -19.244 1.175 -99.200 -91.000 HIS 21 0.900 -65.751 -13.653 10.234 -99.200 -91.000 HIS 24 0.900 -67.677 -2.073 3.401 -99.200 -91.000 TYR 34 0.840 -62.438 -19.555 -1.535 -99.200 -91.000 PHE 46 1.000 -51.848 -10.495 -2.099 -99.200 -91.000 HIS 61 0.900 -61.340 -0.943 14.303 -99.200 -91.000 TYR 63 0.840 -62.373 2.479 19.225 -99.200 -91.000 TYR 77 0.840 -57.026 -2.442 -5.492 -99.200 -91.000 PHE 80 1.000 -57.237 -12.333 -6.942 -99.200 -91.000 PHE 84 1.000 -59.414 -6.156 -4.237 -99.200 -91.000 HIS 92 0.900 -64.006 4.267 -1.428 -99.200 -91.000 TYR 95 0.840 -65.569 5.413 -8.309 -99.200 -91.000 HIS 101 0.900 -60.345 9.975 -7.713 -99.200 -91.000 TYR 120 0.840 -65.755 25.220 20.051 -99.200 -91.000 PHE 135 1.000 -39.873 -1.311 -6.277 -99.200 -91.000 HIS 140 0.900 -47.052 -11.406 -2.374 -99.200 -91.000 TYR 168 0.840 -35.755 7.046 6.113 -99.200 -91.000 TYR 169 0.840 -35.363 12.417 11.849 -99.200 -91.000 HIS 186 0.900 -51.466 13.416 18.801 -99.200 -91.000 PHE 187 1.000 -45.340 15.880 15.256 -99.200 -91.000 PHE 189 1.000 -44.237 4.094 10.845 -99.200 -91.000 TRP 206 1.040 -42.208 -2.632 13.104 -99.200 -91.000 TRP6 206 1.020 -43.639 -1.417 11.659 -99.200 -91.000 TRP 213 1.040 -37.491 13.500 4.451 -99.200 -91.000 TRP6 213 1.020 -39.025 15.264 4.098 -99.200 -91.000 HIS 214 0.900 -39.185 15.095 11.296 -99.200 -91.000 PHE 220 1.000 -44.608 17.338 2.650 -99.200 -91.000 TRP 223 1.040 -46.018 8.288 9.017 -99.200 -91.000 TRP6 223 1.020 -48.161 7.540 9.676 -99.200 -91.000 HIS 229 0.900 -44.915 0.435 -2.477 -99.200 -91.000 PHE 245 1.000 -55.881 20.705 -0.470 -99.200 -91.000 PHE 248 1.000 -51.811 16.226 0.638 -99.200 -91.000 PHE 259 1.000 -40.722 8.539 -5.267 -99.200 -91.000 TYR 264 0.840 -37.715 3.954 -9.664 -99.200 -91.000 PHE 266 1.000 -45.987 8.976 -6.511 -99.200 -91.000 TRP 268 1.040 -54.061 8.175 -11.411 -99.200 -91.000 TRP6 268 1.020 -54.481 8.243 -13.739 -99.200 -91.000 HIS 271 0.900 -63.154 2.103 -11.809 -99.200 -91.000 TYR 274 0.840 -52.449 9.522 -7.401 -99.200 -91.000 HIS 291 0.900 -55.904 14.881 17.093 -99.200 -91.000 HIS 300 0.900 -77.337 16.176 20.508 -99.200 -91.000 PHE 303 1.000 -70.297 13.500 16.900 -99.200 -91.000 PHE 329 1.000 -65.440 12.902 20.345 -99.200 -91.000 PHE 339 1.000 -67.630 12.681 -3.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3drbB1 SER 6 HA 0.07 -0.05 0.24 -0.75 4.49 4.00 3drbB1 SER 6 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 3drbB1 SER 6 HB3 0.05 0.02 0.04 -0.04 3.93 4.01 3drbB1 HIS 7 H 0.16 0.13 0.14 -0.55 8.41 8.29 3drbB1 HIS 7 HA 0.04 0.19 0.61 -0.75 4.63 4.71 3drbB1 HIS 7 HB2 0.03 0.05 0.12 -0.04 3.26 3.42 3drbB1 HIS 7 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 3drbB1 HIS 7 HD2 0.05 -0.03 0.11 -0.04 6.97 7.05 3drbB1 HIS 7 HE1 0.00 0.03 -0.02 -0.04 7.75 7.73 3drbB1 ASN 8 H 0.06 0.11 0.07 -0.55 8.53 8.23 3drbB1 ASN 8 HA -0.10 0.08 0.39 -0.75 4.76 4.37 3drbB1 ASN 8 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.93 3drbB1 ASN 8 HB3 0.01 0.05 -0.00 -0.04 2.79 2.80 3drbB1 ASN 8 HD21 -0.03 0.42 0.17 -0.04 7.03 7.56 3drbB1 ASN 8 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 3drbB1 ALA 9 H 0.05 0.02 -0.48 -0.55 8.40 7.44 3drbB1 ALA 9 HA 0.02 0.08 0.30 -0.75 4.34 3.99 3drbB1 ALA 9 HB3 0.04 0.06 -0.01 -0.04 1.41 1.46 3drbB1 LEU 10 H 0.09 0.27 -0.35 -0.55 8.37 7.83 3drbB1 LEU 10 HA 0.07 0.03 0.43 -0.75 4.35 4.12 3drbB1 LEU 10 HB2 0.13 0.06 0.17 -0.04 1.64 1.96 3drbB1 LEU 10 HB3 0.23 0.13 0.21 -0.04 1.64 2.17 3drbB1 LEU 10 HG 0.11 -0.03 0.03 -0.04 1.64 1.71 3drbB1 LEU 10 HD13 0.14 -0.01 0.01 -0.04 0.93 1.03 3drbB1 LEU 10 HD23 0.29 -0.01 -0.28 -0.04 0.89 0.84 3drbB1 LYS 11 H 0.05 0.48 -0.04 -0.55 8.42 8.35 3drbB1 LYS 11 HA 0.25 0.01 0.39 -0.75 4.32 4.22 3drbB1 LYS 11 HB2 -0.05 0.07 0.14 -0.04 1.87 1.99 3drbB1 LYS 11 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 3drbB1 LYS 11 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 3drbB1 LYS 11 HG3 -0.29 0.09 0.01 -0.04 1.46 1.22 3drbB1 LYS 11 HD2 -0.12 0.03 -0.01 -0.04 1.69 1.55 3drbB1 LYS 11 HD3 -0.30 -0.01 -0.03 -0.04 1.68 1.30 3drbB1 LYS 11 HE2 -0.69 -0.07 -0.18 -0.04 2.99 2.01 3drbB1 LYS 11 HE3 -0.21 0.03 -0.01 -0.04 2.99 2.76 3drbB1 LEU 12 H 0.05 0.46 -0.38 -0.55 8.37 7.95 3drbB1 LEU 12 HA 0.05 0.05 0.41 -0.75 4.35 4.11 3drbB1 LEU 12 HB2 0.02 0.10 0.11 -0.04 1.64 1.83 3drbB1 LEU 12 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 3drbB1 LEU 12 HG 0.00 -0.07 -0.04 -0.04 1.64 1.50 3drbB1 LEU 12 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 3drbB1 LEU 12 HD23 -0.01 0.10 -0.12 -0.04 0.89 0.82 3drbB1 ARG 13 H 0.06 0.47 -0.52 -0.55 8.46 7.92 3drbB1 ARG 13 HA -0.03 -0.00 0.47 -0.75 4.34 4.02 3drbB1 ARG 13 HB2 -0.17 0.11 0.09 -0.04 1.90 1.89 3drbB1 ARG 13 HB3 -0.15 -0.12 0.08 -0.04 1.80 1.56 3drbB1 ARG 13 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.55 3drbB1 ARG 13 HG3 0.00 0.21 0.22 -0.04 1.67 2.06 3drbB1 ARG 13 HD2 -0.08 -0.02 0.04 -0.04 3.22 3.11 3drbB1 ARG 13 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.07 3drbB1 PHE 14 H 0.21 0.33 -0.31 -0.55 8.34 8.03 3drbB1 PHE 14 HA 0.02 0.05 0.61 -0.75 4.62 4.55 3drbB1 PHE 14 HB2 0.03 0.22 0.09 -0.04 3.15 3.45 3drbB1 PHE 14 HB3 0.03 -0.02 -0.07 -0.04 3.06 2.97 3drbB1 PHE 14 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 3drbB1 PHE 14 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 3drbB1 PHE 14 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 3drbB1 PRO 15 HA 0.08 0.11 0.48 -0.51 4.44 4.59 3drbB1 PRO 15 HB2 0.09 -0.12 0.09 -0.04 2.28 2.29 3drbB1 PRO 15 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 3drbB1 PRO 15 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 3drbB1 PRO 15 HG3 0.04 0.11 0.07 -0.04 2.03 2.21 3drbB1 PRO 15 HD2 0.21 0.04 0.21 -0.04 3.68 4.10 3drbB1 PRO 15 HD3 0.07 0.25 0.25 -0.04 3.65 4.17 3drbB1 ALA 16 H 0.08 0.16 0.18 -0.55 8.40 8.27 3drbB1 ALA 16 HA 0.20 0.16 0.31 -0.75 4.34 4.26 3drbB1 ALA 16 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 3drbB1 GLU 17 H 0.06 0.05 -0.28 -0.55 8.60 7.89 3drbB1 GLU 17 HA 0.04 0.07 0.41 -0.75 4.29 4.06 3drbB1 GLU 17 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 3drbB1 GLU 17 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3drbB1 GLU 17 HG2 0.04 -0.10 -0.02 -0.04 2.34 2.22 3drbB1 GLU 17 HG3 0.04 0.10 -0.18 -0.04 2.34 2.26 3drbB1 ASP 18 H 0.09 0.36 -0.27 -0.55 8.40 8.03 3drbB1 ASP 18 HA 0.01 0.08 0.49 -0.75 4.63 4.46 3drbB1 ASP 18 HB2 0.14 0.14 0.05 -0.04 2.71 3.00 3drbB1 ASP 18 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.69 3drbB1 GLU 19 H 0.09 0.24 -0.39 -0.55 8.60 8.00 3drbB1 GLU 19 HA -0.09 0.14 0.73 -0.75 4.29 4.31 3drbB1 GLU 19 HB2 0.26 0.05 -0.01 -0.04 2.09 2.35 3drbB1 GLU 19 HB3 0.14 -0.09 -0.01 -0.04 1.99 1.98 3drbB1 GLU 19 HG2 0.04 -0.03 -0.21 -0.04 2.34 2.10 3drbB1 GLU 19 HG3 0.11 0.11 -0.06 -0.04 2.34 2.45 3drbB1 PHE 20 H 0.08 0.21 -0.12 -0.55 8.34 7.95 3drbB1 PHE 20 HA -1.01 -0.03 0.35 -0.75 4.62 3.18 3drbB1 PHE 20 HB2 -0.18 -0.01 0.10 -0.04 3.15 3.01 3drbB1 PHE 20 HB3 -0.17 0.06 0.10 -0.04 3.06 3.02 3drbB1 PHE 20 HD2 -0.37 -0.04 -0.07 -0.04 7.28 6.75 3drbB1 PHE 20 HE2 -0.08 -0.03 -0.22 -0.04 7.38 7.01 3drbB1 PHE 20 HZ -0.08 0.18 -0.21 -0.04 7.32 7.16 3drbB1 PRO 21 HA -0.34 0.08 0.43 -0.51 4.44 4.11 3drbB1 PRO 21 HB2 -0.43 0.04 -0.13 -0.04 2.28 1.71 3drbB1 PRO 21 HB3 -0.36 0.03 0.05 -0.04 2.02 1.70 3drbB1 PRO 21 HG2 -0.96 0.00 -0.03 -0.04 2.03 1.00 3drbB1 PRO 21 HG3 -0.52 0.00 -0.03 -0.04 2.03 1.45 3drbB1 PRO 21 HD2 -1.54 -0.01 0.15 -0.04 3.68 2.24 3drbB1 PRO 21 HD3 -0.80 0.17 0.15 -0.04 3.65 3.13 3drbB1 ASP 22 H -0.23 0.17 0.10 -0.55 8.40 7.90 3drbB1 ASP 22 HA -0.15 0.11 0.70 -0.75 4.63 4.53 3drbB1 ASP 22 HB2 -0.08 0.08 0.10 -0.04 2.71 2.77 3drbB1 ASP 22 HB3 -0.09 0.02 0.23 -0.04 2.70 2.83 3drbB1 LEU 23 H -0.23 0.28 0.07 -0.55 8.37 7.95 3drbB1 LEU 23 HA -0.97 0.24 0.79 -0.75 4.35 3.66 3drbB1 LEU 23 HB2 -0.19 0.08 0.05 -0.04 1.64 1.54 3drbB1 LEU 23 HB3 -0.28 -0.02 0.14 -0.04 1.64 1.44 3drbB1 LEU 23 HG -0.49 0.04 -0.35 -0.04 1.64 0.80 3drbB1 LEU 23 HD13 -0.24 -0.00 -0.08 -0.04 0.93 0.57 3drbB1 LEU 23 HD23 -0.59 0.04 -0.23 -0.04 0.89 0.07 3drbB1 SER 24 H -0.04 0.06 -0.27 -0.55 8.46 7.66 3drbB1 SER 24 HA 0.02 0.09 0.32 -0.75 4.49 4.16 3drbB1 SER 24 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 3drbB1 SER 24 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3drbB1 ALA 25 H 0.19 0.10 -0.27 -0.55 8.40 7.88 3drbB1 ALA 25 HA 0.03 0.23 0.88 -0.75 4.34 4.73 3drbB1 ALA 25 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 3drbB1 HIS 26 H 0.20 0.53 -0.31 -0.55 8.41 8.29 3drbB1 HIS 26 HA -0.03 0.15 0.98 -0.75 4.63 4.97 3drbB1 HIS 26 HB2 -0.04 0.13 0.17 -0.04 3.26 3.48 3drbB1 HIS 26 HB3 -0.04 -0.03 0.04 -0.04 3.20 3.13 3drbB1 HIS 26 HD2 -0.05 0.37 -0.06 -0.04 6.97 7.19 3drbB1 HIS 26 HE1 -0.06 -0.04 0.01 -0.04 7.75 7.62 3drbB1 ASN 27 H -0.01 1.08 0.34 -0.55 8.53 9.39 3drbB1 ASN 27 HA -0.00 0.16 0.94 -0.75 4.76 5.09 3drbB1 ASN 27 HB2 -0.02 0.01 -0.09 -0.04 2.88 2.74 3drbB1 ASN 27 HB3 -0.03 0.00 0.27 -0.04 2.79 2.99 3drbB1 ASN 27 HD21 -0.04 -0.04 0.00 -0.04 7.03 6.92 3drbB1 ASN 27 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 3drbB1 ASN 28 H 0.00 0.27 0.05 -0.55 8.53 8.30 3drbB1 ASN 28 HA -0.08 0.18 0.68 -0.75 4.76 4.79 3drbB1 ASN 28 HB2 0.04 -0.10 -0.32 -0.04 2.88 2.46 3drbB1 ASN 28 HB3 0.02 0.13 -0.16 -0.04 2.79 2.74 3drbB1 ASN 28 HD21 0.13 0.31 0.04 -0.04 7.03 7.47 3drbB1 ASN 28 HD22 0.07 0.24 -0.05 -0.04 7.74 7.96 3drbB1 HIS 29 H -0.00 0.55 0.25 -0.55 8.41 8.66 3drbB1 HIS 29 HA 0.03 0.06 0.38 -0.75 4.63 4.34 3drbB1 HIS 29 HB2 0.04 0.01 0.26 -0.04 3.26 3.54 3drbB1 HIS 29 HB3 0.05 -0.03 0.03 -0.04 3.20 3.21 3drbB1 HIS 29 HD2 0.00 -0.06 -0.33 -0.04 6.97 6.54 3drbB1 HIS 29 HE1 0.00 0.07 -0.20 -0.04 7.75 7.58 3drbB1 MET 30 H 0.10 0.41 -0.10 -0.55 8.47 8.33 3drbB1 MET 30 HA 0.04 0.01 0.40 -0.75 4.52 4.22 3drbB1 MET 30 HB2 0.04 0.02 -0.05 -0.04 2.15 2.12 3drbB1 MET 30 HB3 0.02 -0.03 0.10 -0.04 2.03 2.07 3drbB1 MET 30 HG2 -0.05 -0.10 -0.02 -0.04 2.63 2.42 3drbB1 MET 30 HG3 -0.05 0.11 0.01 -0.04 2.56 2.59 3drbB1 MET 30 HE3 -0.09 0.05 -0.16 -0.04 2.10 1.87 3drbB1 ALA 31 H 0.02 0.12 -0.25 -0.55 8.40 7.74 3drbB1 ALA 31 HA -0.04 0.04 0.36 -0.75 4.34 3.95 3drbB1 ALA 31 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 3drbB1 LYS 32 H 0.03 0.27 -0.33 -0.55 8.42 7.85 3drbB1 LYS 32 HA 0.03 0.06 0.38 -0.75 4.32 4.04 3drbB1 LYS 32 HB2 0.07 0.12 0.07 -0.04 1.87 2.09 3drbB1 LYS 32 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 3drbB1 LYS 32 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3drbB1 LYS 32 HG3 -0.01 0.07 -0.05 -0.04 1.46 1.43 3drbB1 LYS 32 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.48 3drbB1 LYS 32 HD3 -0.05 -0.04 -0.11 -0.04 1.68 1.43 3drbB1 LYS 32 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 3drbB1 LYS 32 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3drbB1 VAL 33 H 0.05 0.27 -0.45 -0.55 8.24 7.56 3drbB1 VAL 33 HA 0.05 0.18 1.00 -0.75 4.13 4.60 3drbB1 VAL 33 HB 0.05 0.03 0.09 -0.04 2.12 2.25 3drbB1 VAL 33 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 3drbB1 VAL 33 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.78 3drbB1 LEU 34 H 0.03 0.61 0.15 -0.55 8.37 8.63 3drbB1 LEU 34 HA 0.08 -0.09 0.45 -0.75 4.35 4.04 3drbB1 LEU 34 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 3drbB1 LEU 34 HB3 0.01 0.06 0.10 -0.04 1.64 1.77 3drbB1 LEU 34 HG 0.33 0.03 -0.34 -0.04 1.64 1.62 3drbB1 LEU 34 HD13 0.17 -0.04 -0.07 -0.04 0.93 0.94 3drbB1 LEU 34 HD23 -0.16 -0.00 -0.09 -0.04 0.89 0.59 3drbB1 THR 35 H 0.11 0.02 0.28 -0.55 8.28 8.14 3drbB1 THR 35 HA 0.10 0.35 0.89 -0.75 4.39 4.97 3drbB1 THR 35 HB -0.03 -0.02 0.17 -0.04 4.32 4.40 3drbB1 THR 35 HG23 0.03 0.12 -0.04 -0.04 1.22 1.30 3drbB1 PRO 36 HA -1.08 0.13 0.42 -0.51 4.44 3.40 3drbB1 PRO 36 HB2 -0.29 -0.01 0.07 -0.04 2.28 2.01 3drbB1 PRO 36 HB3 -0.55 0.05 0.08 -0.04 2.02 1.55 3drbB1 PRO 36 HG2 -0.33 0.06 0.09 -0.04 2.03 1.81 3drbB1 PRO 36 HG3 -1.14 0.13 0.07 -0.04 2.03 1.05 3drbB1 PRO 36 HD2 -0.18 0.07 0.23 -0.04 3.68 3.77 3drbB1 PRO 36 HD3 -0.17 0.28 0.23 -0.04 3.65 3.94 3drbB1 GLU 37 H -0.11 0.16 -0.18 -0.55 8.60 7.93 3drbB1 GLU 37 HA -0.03 0.10 0.45 -0.75 4.29 4.05 3drbB1 GLU 37 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.11 3drbB1 GLU 37 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.98 3drbB1 GLU 37 HG2 -0.03 0.05 0.02 -0.04 2.34 2.35 3drbB1 GLU 37 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 3drbB1 LEU 38 H 0.03 0.09 -0.13 -0.55 8.37 7.81 3drbB1 LEU 38 HA 0.04 0.08 0.42 -0.75 4.35 4.13 3drbB1 LEU 38 HB2 0.05 0.04 0.14 -0.04 1.64 1.82 3drbB1 LEU 38 HB3 0.09 -0.03 0.14 -0.04 1.64 1.81 3drbB1 LEU 38 HG 0.06 -0.06 -0.13 -0.04 1.64 1.46 3drbB1 LEU 38 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3drbB1 LEU 38 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 3drbB1 TYR 39 H 0.20 0.51 -0.28 -0.55 8.29 8.17 3drbB1 TYR 39 HA 0.06 0.00 0.39 -0.75 4.56 4.26 3drbB1 TYR 39 HB2 0.35 0.06 0.01 -0.04 3.06 3.45 3drbB1 TYR 39 HB3 0.16 0.09 0.09 -0.04 2.98 3.28 3drbB1 TYR 39 HD2 0.08 -0.01 -0.12 -0.04 7.15 7.05 3drbB1 TYR 39 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.67 3drbB1 ALA 40 H 0.10 0.52 -0.10 -0.55 8.40 8.37 3drbB1 ALA 40 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3drbB1 ALA 40 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 3drbB1 GLU 41 H 0.00 0.38 -0.32 -0.55 8.60 8.12 3drbB1 GLU 41 HA -0.01 0.06 0.49 -0.75 4.29 4.07 3drbB1 GLU 41 HB2 0.00 0.04 0.11 -0.04 2.09 2.21 3drbB1 GLU 41 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 3drbB1 GLU 41 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.24 3drbB1 GLU 41 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.33 3drbB1 LEU 42 H -0.03 0.41 -0.12 -0.55 8.37 8.07 3drbB1 LEU 42 HA 0.03 0.18 0.95 -0.75 4.35 4.76 3drbB1 LEU 42 HB2 0.03 0.14 0.10 -0.04 1.64 1.88 3drbB1 LEU 42 HB3 0.26 -0.11 0.07 -0.04 1.64 1.81 3drbB1 LEU 42 HG 0.13 0.04 0.03 -0.04 1.64 1.79 3drbB1 LEU 42 HD13 0.04 0.05 -0.16 -0.04 0.93 0.82 3drbB1 LEU 42 HD23 0.16 -0.04 -0.06 -0.04 0.89 0.91 3drbB1 ARG 43 H -0.23 0.58 -0.03 -0.55 8.46 8.22 3drbB1 ARG 43 HA -0.24 -0.11 0.38 -0.75 4.34 3.61 3drbB1 ARG 43 HB2 -0.42 -0.07 0.09 -0.04 1.90 1.46 3drbB1 ARG 43 HB3 -1.05 0.11 0.12 -0.04 1.80 0.94 3drbB1 ARG 43 HG2 -0.22 0.14 0.10 -0.04 1.67 1.65 3drbB1 ARG 43 HG3 -0.13 0.00 -0.20 -0.04 1.67 1.29 3drbB1 ARG 43 HD2 -0.08 -0.02 -0.10 -0.04 3.22 2.98 3drbB1 ARG 43 HD3 -0.12 -0.05 -0.06 -0.04 3.22 2.95 3drbB1 ALA 44 H -0.05 0.14 -0.43 -0.55 8.40 7.51 3drbB1 ALA 44 HA -0.02 0.14 0.72 -0.75 4.34 4.42 3drbB1 ALA 44 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 3drbB1 LYS 45 H 0.04 0.30 -0.16 -0.55 8.42 8.04 3drbB1 LYS 45 HA -0.00 0.08 0.50 -0.75 4.32 4.14 3drbB1 LYS 45 HB2 0.08 0.05 0.06 -0.04 1.87 2.02 3drbB1 LYS 45 HB3 -0.17 -0.08 0.09 -0.04 1.79 1.58 3drbB1 LYS 45 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 3drbB1 LYS 45 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 3drbB1 LYS 45 HD2 0.02 -0.05 0.13 -0.04 1.69 1.75 3drbB1 LYS 45 HD3 -0.19 0.05 0.08 -0.04 1.68 1.58 3drbB1 LYS 45 HE2 -0.01 0.22 0.07 -0.04 2.99 3.23 3drbB1 LYS 45 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 3drbB1 SER 46 H -0.03 0.26 0.18 -0.55 8.46 8.33 3drbB1 SER 46 HA 0.21 0.21 0.52 -0.75 4.49 4.67 3drbB1 SER 46 HB2 0.09 -0.10 -0.11 -0.04 3.95 3.79 3drbB1 SER 46 HB3 0.07 0.14 -0.23 -0.04 3.93 3.87 3drbB1 THR 47 H 0.19 0.42 0.17 -0.55 8.28 8.50 3drbB1 THR 47 HA 0.02 0.18 0.55 -0.75 4.39 4.38 3drbB1 THR 47 HB 0.09 -0.02 0.11 -0.04 4.32 4.46 3drbB1 THR 47 HG23 0.20 0.05 -0.13 -0.04 1.22 1.30 3drbB1 PRO 48 HA 0.05 0.20 0.45 -0.51 4.44 4.64 3drbB1 PRO 48 HB2 0.05 -0.02 0.04 -0.04 2.28 2.30 3drbB1 PRO 48 HB3 0.04 0.10 0.10 -0.04 2.02 2.22 3drbB1 PRO 48 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3drbB1 PRO 48 HG3 0.03 0.13 0.08 -0.04 2.03 2.22 3drbB1 PRO 48 HD2 0.06 -0.03 0.19 -0.04 3.68 3.85 3drbB1 PRO 48 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 3drbB1 SER 49 H 0.13 -0.05 -0.29 -0.55 8.46 7.71 3drbB1 SER 49 HA 0.13 0.23 0.62 -0.75 4.49 4.72 3drbB1 SER 49 HB2 0.23 0.09 0.08 -0.04 3.95 4.32 3drbB1 SER 49 HB3 0.15 -0.02 0.01 -0.04 3.93 4.03 3drbB1 GLY 50 H 0.15 0.33 -0.51 -0.55 8.43 7.85 3drbB1 GLY 50 HA2 0.12 0.11 0.19 -0.51 4.01 3.93 3drbB1 GLY 50 HA3 0.18 0.18 0.59 -0.51 4.01 4.45 3drbB1 PHE 51 H 0.24 -0.13 -0.14 -0.55 8.34 7.76 3drbB1 PHE 51 HA -0.26 0.17 0.49 -0.75 4.62 4.26 3drbB1 PHE 51 HB2 -0.16 -0.03 -0.02 -0.04 3.15 2.90 3drbB1 PHE 51 HB3 0.06 -0.11 0.00 -0.04 3.06 2.97 3drbB1 PHE 51 HD2 -0.58 0.01 -0.07 -0.04 7.28 6.59 3drbB1 PHE 51 HE2 -0.05 0.21 -0.16 -0.04 7.38 7.35 3drbB1 PHE 51 HZ -0.02 0.19 -0.34 -0.04 7.32 7.11 3drbB1 THR 52 H -0.55 0.12 0.22 -0.55 8.28 7.53 3drbB1 THR 52 HA 0.17 0.33 0.97 -0.75 4.39 5.10 3drbB1 THR 52 HB -0.09 0.11 0.20 -0.04 4.32 4.49 3drbB1 THR 52 HG23 -0.02 0.09 -0.05 -0.04 1.22 1.19 3drbB1 LEU 53 H -0.22 0.41 0.12 -0.55 8.37 8.13 3drbB1 LEU 53 HA -0.99 0.05 0.38 -0.75 4.35 3.03 3drbB1 LEU 53 HB2 -0.31 0.12 -0.02 -0.04 1.64 1.38 3drbB1 LEU 53 HB3 -0.26 0.04 0.04 -0.04 1.64 1.42 3drbB1 LEU 53 HG -0.13 0.00 -0.23 -0.04 1.64 1.24 3drbB1 LEU 53 HD13 -0.35 -0.01 -0.01 -0.04 0.93 0.52 3drbB1 LEU 53 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 3drbB1 ASP 54 H -0.21 0.16 -0.10 -0.55 8.40 7.70 3drbB1 ASP 54 HA -0.08 0.12 0.36 -0.75 4.63 4.27 3drbB1 ASP 54 HB2 -0.15 -0.06 0.06 -0.04 2.71 2.52 3drbB1 ASP 54 HB3 -0.10 0.06 -0.04 -0.04 2.70 2.58 3drbB1 ASP 55 H -0.41 0.01 -0.39 -0.55 8.40 7.07 3drbB1 ASP 55 HA -0.27 0.12 0.41 -0.75 4.63 4.14 3drbB1 ASP 55 HB2 -1.56 0.06 0.15 -0.04 2.71 1.32 3drbB1 ASP 55 HB3 -1.22 0.07 -0.00 -0.04 2.70 1.51 3drbB1 VAL 56 H -0.52 0.39 -0.11 -0.55 8.24 7.45 3drbB1 VAL 56 HA 0.14 0.13 0.48 -0.75 4.13 4.12 3drbB1 VAL 56 HB -0.43 0.12 0.22 -0.04 2.12 1.98 3drbB1 VAL 56 HG13 -0.22 0.02 -0.12 -0.04 0.97 0.61 3drbB1 VAL 56 HG23 -0.14 0.03 0.01 -0.04 0.95 0.81 3drbB1 ILE 57 H -0.19 0.54 -0.10 -0.55 8.25 7.95 3drbB1 ILE 57 HA -0.06 0.17 0.81 -0.75 4.18 4.35 3drbB1 ILE 57 HB -0.10 -0.01 0.09 -0.04 1.89 1.83 3drbB1 ILE 57 HG12 -0.11 0.14 0.04 -0.04 1.49 1.52 3drbB1 ILE 57 HG13 -0.11 0.04 -0.29 -0.04 1.21 0.81 3drbB1 ILE 57 HG23 -0.14 0.02 -0.03 -0.04 0.93 0.73 3drbB1 ILE 57 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 3drbB1 GLN 58 H -0.08 0.38 -0.28 -0.55 8.47 7.94 3drbB1 GLN 58 HA -0.06 0.01 0.31 -0.75 4.36 3.87 3drbB1 GLN 58 HB2 -0.06 0.14 0.17 -0.04 2.15 2.36 3drbB1 GLN 58 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3drbB1 GLN 58 HG2 -0.01 0.04 0.02 -0.04 2.40 2.40 3drbB1 GLN 58 HG3 -0.01 -0.04 -0.11 -0.04 2.39 2.19 3drbB1 GLN 58 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.89 3drbB1 GLN 58 HE22 -0.03 -0.06 0.03 -0.04 7.69 7.59 3drbB1 THR 59 H 0.02 0.20 -0.26 -0.55 8.28 7.68 3drbB1 THR 59 HA 0.02 0.07 0.27 -0.75 4.39 4.00 3drbB1 THR 59 HB 0.05 0.06 -0.12 -0.04 4.32 4.26 3drbB1 THR 59 HG23 0.06 0.01 -0.31 -0.04 1.22 0.93 3drbB1 GLY 60 H 0.01 0.30 -0.43 -0.55 8.43 7.76 3drbB1 GLY 60 HA2 0.05 -0.00 0.42 -0.51 4.01 3.97 3drbB1 GLY 60 HA3 0.02 0.22 0.37 -0.51 4.01 4.10 3drbB1 VAL 61 H -0.02 0.38 -0.24 -0.55 8.24 7.81 3drbB1 VAL 61 HA -0.09 0.05 0.46 -0.75 4.13 3.79 3drbB1 VAL 61 HB -0.06 0.08 0.10 -0.04 2.12 2.20 3drbB1 VAL 61 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.67 3drbB1 VAL 61 HG23 -0.17 0.05 -0.10 -0.04 0.95 0.69 3drbB1 ASP 62 H 0.01 0.56 -0.03 -0.55 8.40 8.40 3drbB1 ASP 62 HA 0.02 0.02 0.40 -0.75 4.63 4.32 3drbB1 ASP 62 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 3drbB1 ASP 62 HB3 0.00 -0.07 0.01 -0.04 2.70 2.60 3drbB1 ASN 63 H 0.04 0.44 -0.31 -0.55 8.53 8.16 3drbB1 ASN 63 HA -0.04 0.18 0.97 -0.75 4.76 5.11 3drbB1 ASN 63 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 3drbB1 ASN 63 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 3drbB1 ASN 63 HD21 0.02 0.12 -0.10 -0.04 7.03 7.02 3drbB1 ASN 63 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 3drbB1 PRO 64 HA -0.41 0.03 0.41 -0.51 4.44 3.97 3drbB1 PRO 64 HB2 -0.24 -0.04 0.02 -0.04 2.28 1.98 3drbB1 PRO 64 HB3 -0.55 0.19 0.06 -0.04 2.02 1.68 3drbB1 PRO 64 HG2 -0.28 -0.02 0.03 -0.04 2.03 1.73 3drbB1 PRO 64 HG3 -0.80 0.10 -0.04 -0.04 2.03 1.25 3drbB1 PRO 64 HD2 -0.14 0.00 0.20 -0.04 3.68 3.70 3drbB1 PRO 64 HD3 -0.13 0.49 -0.08 -0.04 3.65 3.89 3drbB1 GLY 65 H -0.07 0.16 -0.26 -0.55 8.43 7.70 3drbB1 GLY 65 HA2 -0.01 0.19 0.47 -0.51 4.01 4.16 3drbB1 GLY 65 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 3drbB1 HIS 66 H 0.04 0.40 0.22 -0.55 8.41 8.51 3drbB1 HIS 66 HA -0.05 0.12 0.65 -0.75 4.63 4.59 3drbB1 HIS 66 HB2 -0.00 0.02 -0.17 -0.04 3.26 3.06 3drbB1 HIS 66 HB3 -0.00 0.37 0.15 -0.04 3.20 3.67 3drbB1 HIS 66 HD2 0.03 -0.04 0.03 -0.04 6.97 6.95 3drbB1 HIS 66 HE1 0.32 0.33 0.08 -0.04 7.75 8.44 3drbB1 PRO 67 HA -0.20 0.16 0.58 -0.51 4.44 4.46 3drbB1 PRO 67 HB2 -0.76 0.03 0.06 -0.04 2.28 1.57 3drbB1 PRO 67 HB3 -0.34 0.02 0.09 -0.04 2.02 1.75 3drbB1 PRO 67 HG2 -0.79 0.06 0.01 -0.04 2.03 1.26 3drbB1 PRO 67 HG3 -0.43 0.05 0.05 -0.04 2.03 1.65 3drbB1 PRO 67 HD2 -1.18 0.07 0.24 -0.04 3.68 2.77 3drbB1 PRO 67 HD3 -0.37 0.14 0.13 -0.04 3.65 3.51 3drbB1 TYR 68 H 0.62 -0.07 -0.22 -0.55 8.29 8.07 3drbB1 TYR 68 HA 0.10 0.25 1.07 -0.75 4.56 5.23 3drbB1 TYR 68 HB2 0.30 0.07 0.09 -0.04 3.06 3.48 3drbB1 TYR 68 HB3 0.12 0.02 0.08 -0.04 2.98 3.16 3drbB1 TYR 68 HD2 0.12 0.05 -0.01 -0.04 7.15 7.28 3drbB1 TYR 68 HE2 0.02 0.01 -0.23 -0.04 6.85 6.61 3drbB1 ILE 69 H 0.30 -0.00 0.07 -0.55 8.25 8.06 3drbB1 ILE 69 HA 0.05 0.24 0.85 -0.75 4.18 4.56 3drbB1 ILE 69 HB -0.04 0.05 0.10 -0.04 1.89 1.96 3drbB1 ILE 69 HG12 -0.56 -0.09 -0.06 -0.04 1.49 0.74 3drbB1 ILE 69 HG13 -0.27 -0.02 -0.48 -0.04 1.21 0.40 3drbB1 ILE 69 HG23 0.04 0.01 -0.18 -0.04 0.93 0.75 3drbB1 ILE 69 HD13 -0.14 0.00 -0.09 -0.04 0.88 0.61 3drbB1 MET 70 H -0.01 0.18 0.15 -0.55 8.47 8.24 3drbB1 MET 70 HA -0.03 0.13 0.64 -0.75 4.52 4.51 3drbB1 MET 70 HB2 -0.04 0.02 0.09 -0.04 2.15 2.19 3drbB1 MET 70 HB3 0.00 -0.00 0.16 -0.04 2.03 2.15 3drbB1 MET 70 HG2 -0.20 0.01 -0.05 -0.04 2.63 2.36 3drbB1 MET 70 HG3 -0.19 -0.02 -0.24 -0.04 2.56 2.07 3drbB1 MET 70 HE3 -0.47 -0.02 -0.23 -0.04 2.10 1.33 3drbB1 THR 71 H -0.01 0.26 0.22 -0.55 8.28 8.20 3drbB1 THR 71 HA 0.02 0.20 0.87 -0.75 4.39 4.73 3drbB1 THR 71 HB 0.04 -0.19 0.06 -0.04 4.32 4.19 3drbB1 THR 71 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 3drbB1 VAL 72 H 0.09 0.12 0.16 -0.55 8.24 8.06 3drbB1 VAL 72 HA 0.28 0.13 0.58 -0.75 4.13 4.37 3drbB1 VAL 72 HB 0.11 -0.02 0.16 -0.04 2.12 2.33 3drbB1 VAL 72 HG13 0.15 0.01 -0.12 -0.04 0.97 0.97 3drbB1 VAL 72 HG23 0.07 -0.01 0.00 -0.04 0.95 0.97 3drbB1 GLY 73 H 0.08 0.07 -0.01 -0.55 8.43 8.02 3drbB1 GLY 73 HA2 0.06 0.11 0.18 -0.51 4.01 3.84 3drbB1 GLY 73 HA3 0.06 0.06 0.45 -0.51 4.01 4.07 3drbB1 CYS 74 H 0.10 0.15 -0.04 -0.55 8.50 8.16 3drbB1 CYS 74 HA 0.06 0.23 0.53 -0.75 4.58 4.64 3drbB1 CYS 74 HB2 0.01 0.04 -0.06 -0.04 2.97 2.92 3drbB1 CYS 74 HB3 -0.01 0.14 -0.15 -0.04 2.97 2.92 3drbB1 VAL 75 H 0.16 0.61 0.34 -0.55 8.24 8.81 3drbB1 VAL 75 HA 0.15 0.20 0.90 -0.75 4.13 4.63 3drbB1 VAL 75 HB 0.08 0.05 0.05 -0.04 2.12 2.26 3drbB1 VAL 75 HG13 0.09 -0.04 -0.26 -0.04 0.97 0.72 3drbB1 VAL 75 HG23 0.21 0.01 -0.12 -0.04 0.95 1.00 3drbB1 ALA 76 H -0.04 0.60 0.32 -0.55 8.40 8.75 3drbB1 ALA 76 HA -0.02 0.06 0.75 -0.75 4.34 4.38 3drbB1 ALA 76 HB3 -0.62 0.02 0.03 -0.04 1.41 0.80 3drbB1 GLY 77 H -0.61 0.08 0.14 -0.55 8.43 7.49 3drbB1 GLY 77 HA2 -0.70 0.25 0.73 -0.51 4.01 3.78 3drbB1 GLY 77 HA3 -2.50 0.05 0.25 -0.51 4.01 1.30 3drbB1 ASP 78 H -0.24 0.24 0.07 -0.55 8.40 7.93 3drbB1 ASP 78 HA -0.01 0.16 0.45 -0.75 4.63 4.48 3drbB1 ASP 78 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 3drbB1 ASP 78 HB3 0.05 0.26 0.03 -0.04 2.70 2.99 3drbB1 GLU 79 H 0.06 0.27 0.10 -0.55 8.60 8.48 3drbB1 GLU 79 HA 0.10 0.14 0.34 -0.75 4.29 4.11 3drbB1 GLU 79 HB2 0.08 0.06 0.11 -0.04 2.09 2.30 3drbB1 GLU 79 HB3 0.07 -0.02 0.12 -0.04 1.99 2.12 3drbB1 GLU 79 HG2 0.06 0.02 -0.18 -0.04 2.34 2.19 3drbB1 GLU 79 HG3 0.07 0.01 0.01 -0.04 2.34 2.39 3drbB1 GLU 80 H 0.05 0.09 -0.15 -0.55 8.60 8.05 3drbB1 GLU 80 HA 0.06 0.15 0.37 -0.75 4.29 4.11 3drbB1 GLU 80 HB2 0.05 -0.06 0.04 -0.04 2.09 2.08 3drbB1 GLU 80 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 3drbB1 GLU 80 HG2 0.03 0.10 0.06 -0.04 2.34 2.49 3drbB1 GLU 80 HG3 0.04 0.06 0.02 -0.04 2.34 2.41 3drbB1 SER 81 H 0.04 0.35 -0.54 -0.55 8.46 7.76 3drbB1 SER 81 HA 0.28 0.05 0.35 -0.75 4.49 4.42 3drbB1 SER 81 HB2 -0.18 0.19 0.15 -0.04 3.95 4.07 3drbB1 SER 81 HB3 0.25 0.13 0.03 -0.04 3.93 4.29 3drbB1 TYR 82 H 0.02 0.33 -0.17 -0.55 8.29 7.92 3drbB1 TYR 82 HA 0.02 0.07 0.27 -0.75 4.56 4.17 3drbB1 TYR 82 HB2 -0.08 0.09 0.04 -0.04 3.06 3.07 3drbB1 TYR 82 HB3 -0.08 0.03 -0.02 -0.04 2.98 2.87 3drbB1 TYR 82 HD2 -0.39 0.01 -0.03 -0.04 7.15 6.71 3drbB1 TYR 82 HE2 -0.41 0.04 -0.09 -0.04 6.85 6.35 3drbB1 GLU 83 H 0.12 0.18 -0.54 -0.55 8.60 7.81 3drbB1 GLU 83 HA 0.10 0.18 0.74 -0.75 4.29 4.55 3drbB1 GLU 83 HB2 0.06 -0.04 0.03 -0.04 2.09 2.10 3drbB1 GLU 83 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 3drbB1 GLU 83 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 3drbB1 GLU 83 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 3drbB1 VAL 84 H -0.03 0.54 0.15 -0.55 8.24 8.35 3drbB1 VAL 84 HA -0.18 0.07 0.39 -0.75 4.13 3.66 3drbB1 VAL 84 HB -0.50 -0.03 0.04 -0.04 2.12 1.59 3drbB1 VAL 84 HG13 -0.84 0.00 -0.18 -0.04 0.97 -0.09 3drbB1 VAL 84 HG23 -0.12 0.01 0.02 -0.04 0.95 0.82 3drbB1 PHE 85 H 0.11 0.49 -0.29 -0.55 8.34 8.10 3drbB1 PHE 85 HA 0.03 0.22 0.87 -0.75 4.62 4.99 3drbB1 PHE 85 HB2 0.15 0.13 0.05 -0.04 3.15 3.44 3drbB1 PHE 85 HB3 -0.14 -0.07 0.13 -0.04 3.06 2.94 3drbB1 PHE 85 HD2 0.08 0.02 -0.03 -0.04 7.28 7.30 3drbB1 PHE 85 HE2 0.03 0.10 -0.16 -0.04 7.38 7.32 3drbB1 PHE 85 HZ -0.03 0.12 -0.21 -0.04 7.32 7.16 3drbB1 LYS 86 H 0.14 0.53 -0.46 -0.55 8.42 8.07 3drbB1 LYS 86 HA 0.35 0.02 0.38 -0.75 4.32 4.32 3drbB1 LYS 86 HB2 0.15 -0.05 0.11 -0.04 1.87 2.04 3drbB1 LYS 86 HB3 0.15 0.20 0.25 -0.04 1.79 2.35 3drbB1 LYS 86 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 3drbB1 LYS 86 HG3 0.07 -0.04 -0.18 -0.04 1.46 1.27 3drbB1 LYS 86 HD2 0.04 0.08 0.08 -0.04 1.69 1.85 3drbB1 LYS 86 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 3drbB1 LYS 86 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 3drbB1 LYS 86 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3drbB1 ASP 87 H 0.10 0.17 -0.32 -0.55 8.40 7.80 3drbB1 ASP 87 HA 0.07 0.10 0.41 -0.75 4.63 4.45 3drbB1 ASP 87 HB2 0.06 0.01 0.01 -0.04 2.71 2.75 3drbB1 ASP 87 HB3 0.05 0.02 0.06 -0.04 2.70 2.79 3drbB1 LEU 88 H 0.08 0.39 -0.49 -0.55 8.37 7.81 3drbB1 LEU 88 HA 0.00 0.17 0.76 -0.75 4.35 4.53 3drbB1 LEU 88 HB2 -0.07 -0.04 -0.03 -0.04 1.64 1.47 3drbB1 LEU 88 HB3 -0.25 0.11 0.13 -0.04 1.64 1.58 3drbB1 LEU 88 HG -0.33 -0.01 -0.35 -0.04 1.64 0.91 3drbB1 LEU 88 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3drbB1 LEU 88 HD23 -0.38 -0.01 -0.08 -0.04 0.89 0.38 3drbB1 PHE 89 H 0.06 0.41 0.10 -0.55 8.34 8.36 3drbB1 PHE 89 HA 0.13 0.02 0.35 -0.75 4.62 4.36 3drbB1 PHE 89 HB2 0.22 0.05 0.06 -0.04 3.15 3.44 3drbB1 PHE 89 HB3 0.29 -0.01 -0.07 -0.04 3.06 3.23 3drbB1 PHE 89 HD2 0.16 0.01 -0.18 -0.04 7.28 7.23 3drbB1 PHE 89 HE2 0.02 -0.01 -0.29 -0.04 7.38 7.06 3drbB1 PHE 89 HZ -0.12 0.14 -0.30 -0.04 7.32 7.00 3drbB1 ASP 90 H 0.24 0.75 0.01 -0.55 8.40 8.85 3drbB1 ASP 90 HA 0.21 0.00 0.34 -0.75 4.63 4.42 3drbB1 ASP 90 HB2 0.12 0.11 0.08 -0.04 2.71 2.98 3drbB1 ASP 90 HB3 0.11 -0.05 -0.04 -0.04 2.70 2.68 3drbB1 PRO 91 HA 0.08 0.05 0.42 -0.51 4.44 4.49 3drbB1 PRO 91 HB2 0.07 0.08 -0.01 -0.04 2.28 2.38 3drbB1 PRO 91 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 3drbB1 PRO 91 HG2 0.06 0.17 0.03 -0.04 2.03 2.24 3drbB1 PRO 91 HG3 0.06 -0.03 -0.01 -0.04 2.03 2.01 3drbB1 PRO 91 HD2 0.10 0.33 -0.50 -0.04 3.68 3.57 3drbB1 PRO 91 HD3 0.10 0.06 -0.09 -0.04 3.65 3.68 3drbB1 ILE 92 H 0.12 0.38 -0.27 -0.55 8.25 7.93 3drbB1 ILE 92 HA 0.07 0.04 0.33 -0.75 4.18 3.87 3drbB1 ILE 92 HB 0.20 0.08 0.09 -0.04 1.89 2.23 3drbB1 ILE 92 HG12 0.11 0.06 -0.20 -0.04 1.49 1.41 3drbB1 ILE 92 HG13 0.08 0.22 0.01 -0.04 1.21 1.47 3drbB1 ILE 92 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.76 3drbB1 ILE 92 HD13 0.04 -0.04 -0.18 -0.04 0.88 0.66 3drbB1 ILE 93 H 0.18 0.80 -0.08 -0.55 8.25 8.60 3drbB1 ILE 93 HA 0.20 -0.05 0.30 -0.75 4.18 3.87 3drbB1 ILE 93 HB 0.17 0.13 0.07 -0.04 1.89 2.22 3drbB1 ILE 93 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.49 3drbB1 ILE 93 HG13 0.23 0.06 0.02 -0.04 1.21 1.48 3drbB1 ILE 93 HG23 0.08 0.01 -0.20 -0.04 0.93 0.77 3drbB1 ILE 93 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.69 3drbB1 GLU 94 H 0.13 0.48 -0.31 -0.55 8.60 8.35 3drbB1 GLU 94 HA 0.16 0.17 0.23 -0.75 4.29 4.09 3drbB1 GLU 94 HB2 0.10 0.10 0.08 -0.04 2.09 2.33 3drbB1 GLU 94 HB3 0.08 0.07 0.06 -0.04 1.99 2.16 3drbB1 GLU 94 HG2 0.07 -0.11 -0.21 -0.04 2.34 2.04 3drbB1 GLU 94 HG3 0.07 0.09 -0.56 -0.04 2.34 1.91 3drbB1 ASP 95 H 0.05 0.53 -0.23 -0.55 8.40 8.20 3drbB1 ASP 95 HA 0.06 -0.01 0.45 -0.75 4.63 4.37 3drbB1 ASP 95 HB2 0.09 0.06 0.08 -0.04 2.71 2.91 3drbB1 ASP 95 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 3drbB1 ARG 96 H -0.24 0.79 0.06 -0.55 8.46 8.53 3drbB1 ARG 96 HA -0.34 0.00 0.38 -0.75 4.34 3.63 3drbB1 ARG 96 HB2 -0.73 -0.09 0.03 -0.04 1.90 1.07 3drbB1 ARG 96 HB3 -0.28 0.06 0.01 -0.04 1.80 1.55 3drbB1 ARG 96 HG2 -0.30 -0.16 -0.10 -0.04 1.67 1.07 3drbB1 ARG 96 HG3 -0.82 0.07 -0.20 -0.04 1.67 0.69 3drbB1 ARG 96 HD2 -0.16 0.06 0.13 -0.04 3.22 3.21 3drbB1 ARG 96 HD3 -0.10 -0.07 -0.04 -0.04 3.22 2.96 3drbB1 HIS 97 H 0.05 0.58 -0.38 -0.55 8.41 8.11 3drbB1 HIS 97 HA 0.02 0.17 1.00 -0.75 4.63 5.06 3drbB1 HIS 97 HB2 0.01 0.15 0.16 -0.04 3.26 3.53 3drbB1 HIS 97 HB3 -0.00 0.03 0.21 -0.04 3.20 3.39 3drbB1 HIS 97 HD2 -0.07 0.09 0.04 -0.04 6.97 6.98 3drbB1 HIS 97 HE1 -0.08 0.28 0.01 -0.04 7.75 7.91 3drbB1 GLY 98 H 0.05 0.28 -0.27 -0.55 8.43 7.94 3drbB1 GLY 98 HA2 0.08 0.02 0.35 -0.51 4.01 3.95 3drbB1 GLY 98 HA3 0.12 -0.03 0.35 -0.51 4.01 3.93 3drbB1 GLY 99 H 0.09 0.56 0.05 -0.55 8.43 8.59 3drbB1 GLY 99 HA2 0.07 -0.05 0.26 -0.51 4.01 3.78 3drbB1 GLY 99 HA3 0.07 -0.00 0.45 -0.51 4.01 4.01 3drbB1 TYR 100 H 0.24 0.48 -0.28 -0.55 8.29 8.18 3drbB1 TYR 100 HA 0.02 -0.06 0.39 -0.75 4.56 4.16 3drbB1 TYR 100 HB2 0.05 0.23 0.08 -0.04 3.06 3.37 3drbB1 TYR 100 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.88 3drbB1 TYR 100 HD2 -0.06 -0.00 -0.18 -0.04 7.15 6.87 3drbB1 TYR 100 HE2 -0.32 0.02 -0.17 -0.04 6.85 6.34 3drbB1 LYS 101 H -0.25 0.05 0.26 -0.55 8.42 7.94 3drbB1 LYS 101 HA -0.01 0.22 0.64 -0.75 4.32 4.42 3drbB1 LYS 101 HB2 -0.13 -0.08 0.12 -0.04 1.87 1.74 3drbB1 LYS 101 HB3 -0.06 -0.09 0.12 -0.04 1.79 1.71 3drbB1 LYS 101 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.46 3drbB1 LYS 101 HG3 -0.04 0.07 0.11 -0.04 1.46 1.55 3drbB1 LYS 101 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3drbB1 LYS 101 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3drbB1 LYS 101 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 3drbB1 LYS 101 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 3drbB1 PRO 102 HA -0.00 0.10 0.38 -0.51 4.44 4.41 3drbB1 PRO 102 HB2 -0.07 -0.01 0.02 -0.04 2.28 2.18 3drbB1 PRO 102 HB3 -0.06 0.01 0.07 -0.04 2.02 2.00 3drbB1 PRO 102 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3drbB1 PRO 102 HG3 0.06 0.06 0.03 -0.04 2.03 2.14 3drbB1 PRO 102 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 3drbB1 PRO 102 HD3 0.02 0.23 0.19 -0.04 3.65 4.04 3drbB1 SER 103 H -0.12 0.05 -0.28 -0.55 8.46 7.56 3drbB1 SER 103 HA -0.19 0.15 0.63 -0.75 4.49 4.34 3drbB1 SER 103 HB2 -0.09 -0.00 0.09 -0.04 3.95 3.91 3drbB1 SER 103 HB3 -0.09 -0.03 0.03 -0.04 3.93 3.80 3drbB1 ASP 104 H -0.22 0.34 -0.39 -0.55 8.40 7.58 3drbB1 ASP 104 HA -0.14 0.02 0.48 -0.75 4.63 4.24 3drbB1 ASP 104 HB2 -1.15 0.23 0.05 -0.04 2.71 1.80 3drbB1 ASP 104 HB3 -0.55 0.03 0.06 -0.04 2.70 2.20 3drbB1 GLU 105 H -0.02 0.13 0.20 -0.55 8.60 8.36 3drbB1 GLU 105 HA 0.14 0.25 0.98 -0.75 4.29 4.90 3drbB1 GLU 105 HB2 0.03 -0.08 0.07 -0.04 2.09 2.06 3drbB1 GLU 105 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 3drbB1 GLU 105 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 3drbB1 GLU 105 HG3 -0.00 0.08 -0.30 -0.04 2.34 2.07 3drbB1 HIS 106 H 0.14 0.64 0.32 -0.55 8.41 8.97 3drbB1 HIS 106 HA 0.06 0.09 0.88 -0.75 4.63 4.91 3drbB1 HIS 106 HB2 -0.15 0.12 -0.10 -0.04 3.26 3.10 3drbB1 HIS 106 HB3 -0.11 -0.02 -0.07 -0.04 3.20 2.96 3drbB1 HIS 106 HD2 0.05 -0.07 -0.19 -0.04 6.97 6.72 3drbB1 HIS 106 HE1 0.05 0.39 0.15 -0.04 7.75 8.29 3drbB1 LYS 107 H -0.43 0.16 0.05 -0.55 8.42 7.65 3drbB1 LYS 107 HA -0.11 0.21 1.01 -0.75 4.32 4.67 3drbB1 LYS 107 HB2 -0.05 0.06 -0.12 -0.04 1.87 1.71 3drbB1 LYS 107 HB3 -0.09 -0.05 -0.03 -0.04 1.79 1.57 3drbB1 LYS 107 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 3drbB1 LYS 107 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.28 3drbB1 LYS 107 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 3drbB1 LYS 107 HD3 0.00 -0.29 0.23 -0.04 1.68 1.58 3drbB1 LYS 107 HE2 0.01 0.06 -0.09 -0.04 2.99 2.93 3drbB1 LYS 107 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3drbB1 THR 108 H -0.02 0.21 0.17 -0.55 8.28 8.09 3drbB1 THR 108 HA 0.06 0.12 0.90 -0.75 4.39 4.71 3drbB1 THR 108 HB 0.08 0.03 0.06 -0.04 4.32 4.44 3drbB1 THR 108 HG23 0.19 -0.01 -0.03 -0.04 1.22 1.32 3drbB1 ASP 109 H 0.15 0.13 0.06 -0.55 8.40 8.19 3drbB1 ASP 109 HA 0.08 0.17 0.57 -0.75 4.63 4.69 3drbB1 ASP 109 HB2 0.07 0.18 -0.17 -0.04 2.71 2.75 3drbB1 ASP 109 HB3 0.12 -0.31 0.18 -0.04 2.70 2.66 3drbB1 LEU 110 H 0.08 0.24 0.02 -0.55 8.37 8.16 3drbB1 LEU 110 HA 0.17 0.20 0.81 -0.75 4.35 4.78 3drbB1 LEU 110 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 3drbB1 LEU 110 HB3 -0.02 0.06 0.23 -0.04 1.64 1.87 3drbB1 LEU 110 HG 0.14 -0.14 -0.07 -0.04 1.64 1.54 3drbB1 LEU 110 HD13 0.02 0.03 -0.01 -0.04 0.93 0.94 3drbB1 LEU 110 HD23 0.24 0.03 -0.03 -0.04 0.89 1.08 3drbB1 ASN 111 H 0.11 0.10 -0.44 -0.55 8.53 7.75 3drbB1 ASN 111 HA -0.01 0.29 0.92 -0.75 4.76 5.20 3drbB1 ASN 111 HB2 0.03 0.05 -0.02 -0.04 2.88 2.89 3drbB1 ASN 111 HB3 0.06 -0.02 0.08 -0.04 2.79 2.87 3drbB1 ASN 111 HD21 0.03 0.05 -0.11 -0.04 7.03 6.96 3drbB1 ASN 111 HD22 0.04 0.03 -0.08 -0.04 7.74 7.70 3drbB1 PRO 112 HA 0.26 0.08 0.31 -0.51 4.44 4.58 3drbB1 PRO 112 HB2 0.02 -0.00 0.07 -0.04 2.28 2.32 3drbB1 PRO 112 HB3 0.04 0.08 0.03 -0.04 2.02 2.13 3drbB1 PRO 112 HG2 -0.10 0.07 0.13 -0.04 2.03 2.09 3drbB1 PRO 112 HG3 -0.32 0.11 0.00 -0.04 2.03 1.78 3drbB1 PRO 112 HD2 -0.04 0.06 0.21 -0.04 3.68 3.87 3drbB1 PRO 112 HD3 -0.11 0.44 0.24 -0.04 3.65 4.18 3drbB1 ASP 113 H 0.04 0.11 -0.19 -0.55 8.40 7.82 3drbB1 ASP 113 HA 0.05 0.08 0.29 -0.75 4.63 4.30 3drbB1 ASP 113 HB2 0.03 -0.02 -0.06 -0.04 2.71 2.63 3drbB1 ASP 113 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 3drbB1 ASN 114 H 0.10 0.38 -0.65 -0.55 8.53 7.81 3drbB1 ASN 114 HA 0.05 0.12 0.58 -0.75 4.76 4.76 3drbB1 ASN 114 HB2 0.10 0.10 0.03 -0.04 2.88 3.08 3drbB1 ASN 114 HB3 0.06 -0.05 0.11 -0.04 2.79 2.88 3drbB1 ASN 114 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.93 3drbB1 ASN 114 HD22 0.04 0.08 -0.08 -0.04 7.74 7.74 3drbB1 LEU 115 H 0.11 0.72 -0.19 -0.55 8.37 8.46 3drbB1 LEU 115 HA 0.03 0.06 0.74 -0.75 4.35 4.42 3drbB1 LEU 115 HB2 0.13 -0.08 0.02 -0.04 1.64 1.68 3drbB1 LEU 115 HB3 0.14 0.07 0.14 -0.04 1.64 1.95 3drbB1 LEU 115 HG -0.04 -0.07 -0.12 -0.04 1.64 1.37 3drbB1 LEU 115 HD13 0.02 -0.02 -0.52 -0.04 0.93 0.37 3drbB1 LEU 115 HD23 -0.10 -0.00 -0.13 -0.04 0.89 0.62 3drbB1 GLN 116 H 0.02 0.15 0.08 -0.55 8.47 8.18 3drbB1 GLN 116 HA 0.03 0.09 0.56 -0.75 4.36 4.28 3drbB1 GLN 116 HB2 0.01 -0.02 0.00 -0.04 2.15 2.10 3drbB1 GLN 116 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 3drbB1 GLN 116 HG2 0.01 0.02 0.12 -0.04 2.40 2.51 3drbB1 GLN 116 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 3drbB1 GLN 116 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 3drbB1 GLN 116 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 3drbB1 GLY 117 H 0.02 0.13 0.16 -0.55 8.43 8.20 3drbB1 GLY 117 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 3drbB1 GLY 117 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 3drbB1 GLY 118 H 0.01 0.15 0.16 -0.55 8.43 8.20 3drbB1 GLY 118 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 3drbB1 GLY 118 HA3 0.00 0.18 0.38 -0.51 4.01 4.06 3drbB1 ASP 119 H 0.02 0.09 -0.32 -0.55 8.40 7.65 3drbB1 ASP 119 HA 0.03 -0.04 0.85 -0.75 4.63 4.72 3drbB1 ASP 119 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 3drbB1 ASP 119 HB3 0.03 0.09 -0.07 -0.04 2.70 2.72 3drbB1 ASP 120 H 0.02 -0.03 -0.21 -0.55 8.40 7.64 3drbB1 ASP 120 HA 0.03 0.16 0.42 -0.75 4.63 4.48 3drbB1 ASP 120 HB2 0.02 0.08 -0.23 -0.04 2.71 2.54 3drbB1 ASP 120 HB3 0.02 -0.06 0.02 -0.04 2.70 2.65 3drbB1 LEU 121 H 0.03 0.64 0.10 -0.55 8.37 8.58 3drbB1 LEU 121 HA 0.03 -0.01 0.46 -0.75 4.35 4.07 3drbB1 LEU 121 HB2 0.03 -0.03 0.17 -0.04 1.64 1.76 3drbB1 LEU 121 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 3drbB1 LEU 121 HG 0.01 -0.04 0.13 -0.04 1.64 1.70 3drbB1 LEU 121 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3drbB1 LEU 121 HD23 0.00 -0.01 0.08 -0.04 0.89 0.92 3drbB1 ASP 122 H 0.06 0.08 0.19 -0.55 8.40 8.19 3drbB1 ASP 122 HA 0.07 0.14 0.39 -0.75 4.63 4.48 3drbB1 ASP 122 HB2 0.13 0.06 0.19 -0.04 2.71 3.05 3drbB1 ASP 122 HB3 0.26 -0.03 0.18 -0.04 2.70 3.07 3drbB1 PRO 123 HA 0.03 0.22 0.46 -0.51 4.44 4.65 3drbB1 PRO 123 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 3drbB1 PRO 123 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 3drbB1 PRO 123 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 3drbB1 PRO 123 HG3 0.03 0.01 0.09 -0.04 2.03 2.11 3drbB1 PRO 123 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 3drbB1 PRO 123 HD3 0.04 0.22 0.01 -0.04 3.65 3.89 3drbB1 ASN 124 H -0.02 0.05 -0.27 -0.55 8.53 7.74 3drbB1 ASN 124 HA -0.12 0.12 0.42 -0.75 4.76 4.42 3drbB1 ASN 124 HB2 -0.22 -0.06 0.01 -0.04 2.88 2.57 3drbB1 ASN 124 HB3 -0.41 0.05 0.04 -0.04 2.79 2.43 3drbB1 ASN 124 HD21 -0.05 0.00 0.01 -0.04 7.03 6.94 3drbB1 ASN 124 HD22 -0.09 0.01 0.01 -0.04 7.74 7.62 3drbB1 TYR 125 H 0.08 0.31 -0.42 -0.55 8.29 7.71 3drbB1 TYR 125 HA 0.01 0.22 1.01 -0.75 4.56 5.06 3drbB1 TYR 125 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 3drbB1 TYR 125 HB3 0.02 -0.02 0.00 -0.04 2.98 2.94 3drbB1 TYR 125 HD2 0.01 0.08 0.06 -0.04 7.15 7.25 3drbB1 TYR 125 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.79 3drbB1 VAL 126 H 0.12 0.62 0.12 -0.55 8.24 8.56 3drbB1 VAL 126 HA 0.09 0.20 0.81 -0.75 4.13 4.48 3drbB1 VAL 126 HB 0.06 -0.01 -0.17 -0.04 2.12 1.97 3drbB1 VAL 126 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.66 3drbB1 VAL 126 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.84 3drbB1 LEU 127 H 0.07 0.60 0.35 -0.55 8.37 8.85 3drbB1 LEU 127 HA 0.03 0.09 0.55 -0.75 4.35 4.27 3drbB1 LEU 127 HB2 0.09 0.03 0.13 -0.04 1.64 1.85 3drbB1 LEU 127 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 3drbB1 LEU 127 HG 0.02 0.00 -0.04 -0.04 1.64 1.59 3drbB1 LEU 127 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3drbB1 LEU 127 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3drbB1 SER 128 H 0.04 0.20 0.13 -0.55 8.46 8.28 3drbB1 SER 128 HA 0.01 0.12 0.72 -0.75 4.49 4.59 3drbB1 SER 128 HB2 -0.06 0.13 -0.01 -0.04 3.95 3.97 3drbB1 SER 128 HB3 -0.01 0.06 -0.10 -0.04 3.93 3.84 3drbB1 SER 129 H -0.00 0.62 0.32 -0.55 8.46 8.85 3drbB1 SER 129 HA -0.03 0.25 1.12 -0.75 4.49 5.08 3drbB1 SER 129 HB2 0.02 -0.03 -0.09 -0.04 3.95 3.81 3drbB1 SER 129 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.81 3drbB1 ARG 130 H -0.05 0.66 0.42 -0.55 8.46 8.95 3drbB1 ARG 130 HA -0.01 0.29 1.11 -0.75 4.34 4.98 3drbB1 ARG 130 HB2 -0.08 0.01 -0.18 -0.04 1.90 1.60 3drbB1 ARG 130 HB3 -0.09 -0.04 -0.02 -0.04 1.80 1.61 3drbB1 ARG 130 HG2 -0.08 -0.04 -0.28 -0.04 1.67 1.23 3drbB1 ARG 130 HG3 -0.04 0.07 -0.06 -0.04 1.67 1.60 3drbB1 ARG 130 HD2 -0.08 0.05 -0.13 -0.04 3.22 3.02 3drbB1 ARG 130 HD3 -0.09 -0.06 -0.16 -0.04 3.22 2.87 3drbB1 VAL 131 H -0.02 0.85 0.43 -0.55 8.24 8.94 3drbB1 VAL 131 HA -0.19 0.18 1.04 -0.75 4.13 4.40 3drbB1 VAL 131 HB -0.17 -0.01 0.10 -0.04 2.12 2.00 3drbB1 VAL 131 HG13 -0.84 -0.01 -0.12 -0.04 0.97 -0.05 3drbB1 VAL 131 HG23 -0.04 -0.03 -0.16 -0.04 0.95 0.67 3drbB1 ARG 132 H -0.19 0.45 0.25 -0.55 8.46 8.42 3drbB1 ARG 132 HA 0.04 0.33 1.09 -0.75 4.34 5.05 3drbB1 ARG 132 HB2 -0.15 0.05 0.13 -0.04 1.90 1.89 3drbB1 ARG 132 HB3 -0.14 -0.05 -0.09 -0.04 1.80 1.48 3drbB1 ARG 132 HG2 -0.13 -0.04 -0.08 -0.04 1.67 1.37 3drbB1 ARG 132 HG3 -0.10 0.12 0.08 -0.04 1.67 1.73 3drbB1 ARG 132 HD2 -0.05 0.02 -0.62 -0.04 3.22 2.53 3drbB1 ARG 132 HD3 -0.08 -0.01 -0.20 -0.04 3.22 2.88 3drbB1 THR 133 H 0.07 0.58 0.43 -0.55 8.28 8.82 3drbB1 THR 133 HA 0.02 0.62 0.68 -0.75 4.39 4.96 3drbB1 THR 133 HB 0.29 -0.04 -0.18 -0.04 4.32 4.35 3drbB1 THR 133 HG23 0.16 -0.04 -0.18 -0.04 1.22 1.12 3drbB1 GLY 134 H -0.03 0.34 0.26 -0.55 8.43 8.45 3drbB1 GLY 134 HA2 -0.08 0.20 1.11 -0.51 4.01 4.73 3drbB1 GLY 134 HA3 -0.05 -0.05 0.39 -0.51 4.01 3.79 3drbB1 ARG 135 H -0.16 0.54 0.32 -0.55 8.46 8.61 3drbB1 ARG 135 HA -0.30 0.18 0.71 -0.75 4.34 4.18 3drbB1 ARG 135 HB2 -0.65 -0.05 -0.06 -0.04 1.90 1.10 3drbB1 ARG 135 HB3 -1.35 0.00 -0.04 -0.04 1.80 0.37 3drbB1 ARG 135 HG2 -0.51 0.03 -0.63 -0.04 1.67 0.53 3drbB1 ARG 135 HG3 -0.96 -0.02 -0.15 -0.04 1.67 0.50 3drbB1 ARG 135 HD2 -1.19 -0.07 0.03 -0.04 3.22 1.94 3drbB1 ARG 135 HD3 -0.71 0.13 0.15 -0.04 3.22 2.75 3drbB1 SER 136 H -0.09 0.26 0.25 -0.55 8.46 8.33 3drbB1 SER 136 HA -0.09 0.07 0.98 -0.75 4.49 4.69 3drbB1 SER 136 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 3drbB1 SER 136 HB3 -0.17 0.03 -0.01 -0.04 3.93 3.73 3drbB1 ILE 137 H 0.88 0.16 0.12 -0.55 8.25 8.87 3drbB1 ILE 137 HA 0.25 0.18 0.71 -0.75 4.18 4.57 3drbB1 ILE 137 HB 0.24 -0.04 0.10 -0.04 1.89 2.15 3drbB1 ILE 137 HG12 0.05 -0.10 -0.02 -0.04 1.49 1.38 3drbB1 ILE 137 HG13 -0.10 0.06 -0.04 -0.04 1.21 1.09 3drbB1 ILE 137 HG23 0.21 0.06 -0.10 -0.04 0.93 1.06 3drbB1 ILE 137 HD13 -0.36 0.01 -0.26 -0.04 0.88 0.24 3drbB1 ARG 138 H 0.23 0.77 0.34 -0.55 8.46 9.25 3drbB1 ARG 138 HA 0.17 -0.11 0.40 -0.75 4.34 4.05 3drbB1 ARG 138 HB2 0.16 0.01 -0.12 -0.04 1.90 1.90 3drbB1 ARG 138 HB3 0.14 0.05 0.10 -0.04 1.80 2.05 3drbB1 ARG 138 HG2 0.07 0.05 -0.17 -0.04 1.67 1.57 3drbB1 ARG 138 HG3 0.09 -0.16 0.05 -0.04 1.67 1.61 3drbB1 ARG 138 HD2 0.10 0.06 -0.05 -0.04 3.22 3.28 3drbB1 ARG 138 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.23 3drbB1 GLY 139 H 0.08 0.03 0.19 -0.55 8.43 8.17 3drbB1 GLY 139 HA2 -0.06 -0.04 0.36 -0.51 4.01 3.75 3drbB1 GLY 139 HA3 -0.17 0.25 0.78 -0.51 4.01 4.35 3drbB1 PHE 140 H 0.22 0.36 -0.03 -0.55 8.34 8.34 3drbB1 PHE 140 HA 0.06 0.15 0.98 -0.75 4.62 5.06 3drbB1 PHE 140 HB2 0.07 0.07 0.04 -0.04 3.15 3.29 3drbB1 PHE 140 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 3drbB1 PHE 140 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.15 3drbB1 PHE 140 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 3drbB1 PHE 140 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 3drbB1 CYS 141 H 0.22 0.09 0.16 -0.55 8.50 8.42 3drbB1 CYS 141 HA 0.13 -0.09 0.63 -0.75 4.58 4.49 3drbB1 CYS 141 HB2 0.10 -0.08 0.05 -0.04 2.97 2.99 3drbB1 CYS 141 HB3 0.13 0.21 0.07 -0.04 2.97 3.34 3drbB1 LEU 142 H 0.01 0.33 -0.01 -0.55 8.37 8.15 3drbB1 LEU 142 HA 0.00 0.10 0.46 -0.75 4.35 4.16 3drbB1 LEU 142 HB2 -0.11 -0.11 -0.30 -0.04 1.64 1.08 3drbB1 LEU 142 HB3 -0.06 0.13 0.01 -0.04 1.64 1.68 3drbB1 LEU 142 HG -0.12 -0.03 -0.12 -0.04 1.64 1.33 3drbB1 LEU 142 HD13 -0.21 -0.00 -0.18 -0.04 0.93 0.50 3drbB1 LEU 142 HD23 -0.05 -0.02 -0.43 -0.04 0.89 0.34 3drbB1 PRO 143 HA 0.10 0.09 0.31 -0.51 4.44 4.43 3drbB1 PRO 143 HB2 0.06 0.00 -0.02 -0.04 2.28 2.29 3drbB1 PRO 143 HB3 0.09 0.27 -0.03 -0.04 2.02 2.30 3drbB1 PRO 143 HG2 0.06 -0.00 -0.60 -0.04 2.03 1.45 3drbB1 PRO 143 HG3 0.15 0.05 -0.22 -0.04 2.03 1.97 3drbB1 PRO 143 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 3drbB1 PRO 143 HD3 -0.06 -0.01 0.16 -0.04 3.65 3.70 3drbB1 PRO 144 HA 0.12 0.09 0.13 -0.51 4.44 4.27 3drbB1 PRO 144 HB2 0.10 -0.09 -0.11 -0.04 2.28 2.13 3drbB1 PRO 144 HB3 0.17 0.21 0.04 -0.04 2.02 2.40 3drbB1 PRO 144 HG2 0.03 0.08 -0.04 -0.04 2.03 2.06 3drbB1 PRO 144 HG3 0.07 -0.02 -0.06 -0.04 2.03 1.98 3drbB1 PRO 144 HD2 -0.03 -0.01 -0.22 -0.04 3.68 3.38 3drbB1 PRO 144 HD3 0.03 0.08 0.01 -0.04 3.65 3.72 3drbB1 HIS 145 H 0.11 0.31 -0.26 -0.55 8.41 8.03 3drbB1 HIS 145 HA 0.15 0.25 0.90 -0.75 4.63 5.18 3drbB1 HIS 145 HB2 -0.15 -0.12 -0.05 -0.04 3.26 2.89 3drbB1 HIS 145 HB3 -0.07 0.09 0.07 -0.04 3.20 3.24 3drbB1 HIS 145 HD2 0.07 -0.09 -0.10 -0.04 6.97 6.80 3drbB1 HIS 145 HE1 0.19 0.04 -0.07 -0.04 7.75 7.86 3drbB1 CYS 146 H 0.10 0.50 -0.05 -0.55 8.50 8.50 3drbB1 CYS 146 HA 0.01 -0.17 0.33 -0.75 4.58 4.00 3drbB1 CYS 146 HB2 0.05 -0.16 -0.05 -0.04 2.97 2.77 3drbB1 CYS 146 HB3 0.13 0.17 -0.29 -0.04 2.97 2.94 3drbB1 SER 147 H 0.00 -0.04 0.21 -0.55 8.46 8.08 3drbB1 SER 147 HA 0.00 0.25 0.52 -0.75 4.49 4.52 3drbB1 SER 147 HB2 0.01 -0.02 0.20 -0.04 3.95 4.10 3drbB1 SER 147 HB3 -0.02 0.14 0.19 -0.04 3.93 4.20 3drbB1 ARG 148 H 0.02 0.18 0.16 -0.55 8.46 8.27 3drbB1 ARG 148 HA 0.01 0.21 0.38 -0.75 4.34 4.18 3drbB1 ARG 148 HB2 0.01 -0.06 0.14 -0.04 1.90 1.96 3drbB1 ARG 148 HB3 0.01 0.02 -0.00 -0.04 1.80 1.78 3drbB1 ARG 148 HG2 0.02 0.11 0.01 -0.04 1.67 1.77 3drbB1 ARG 148 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 3drbB1 ARG 148 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 3drbB1 ARG 148 HD3 0.03 0.03 0.03 -0.04 3.22 3.26 3drbB1 GLY 149 H 0.02 0.06 -0.14 -0.55 8.43 7.82 3drbB1 GLY 149 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 3drbB1 GLY 149 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 3drbB1 GLU 150 H 0.04 0.05 -0.21 -0.55 8.60 7.93 3drbB1 GLU 150 HA 0.11 0.07 0.42 -0.75 4.29 4.13 3drbB1 GLU 150 HB2 0.05 0.08 0.13 -0.04 2.09 2.30 3drbB1 GLU 150 HB3 0.12 0.05 0.02 -0.04 1.99 2.14 3drbB1 GLU 150 HG2 0.29 0.08 0.10 -0.04 2.34 2.77 3drbB1 GLU 150 HG3 0.10 -0.06 0.11 -0.04 2.34 2.45 3drbB1 ARG 151 H -0.03 0.56 -0.22 -0.55 8.46 8.21 3drbB1 ARG 151 HA -0.16 0.01 0.38 -0.75 4.34 3.82 3drbB1 ARG 151 HB2 -0.02 0.11 -0.01 -0.04 1.90 1.93 3drbB1 ARG 151 HB3 -0.04 0.03 0.04 -0.04 1.80 1.80 3drbB1 ARG 151 HG2 -0.06 -0.02 -0.08 -0.04 1.67 1.46 3drbB1 ARG 151 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.55 3drbB1 ARG 151 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 3drbB1 ARG 151 HD3 -0.05 0.13 -0.06 -0.04 3.22 3.20 3drbB1 ARG 152 H -0.05 0.53 -0.18 -0.55 8.46 8.21 3drbB1 ARG 152 HA -0.07 0.03 0.48 -0.75 4.34 4.02 3drbB1 ARG 152 HB2 -0.03 0.10 0.15 -0.04 1.90 2.08 3drbB1 ARG 152 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 3drbB1 ARG 152 HG2 -0.03 -0.07 0.02 -0.04 1.67 1.55 3drbB1 ARG 152 HG3 -0.03 0.11 0.04 -0.04 1.67 1.74 3drbB1 ARG 152 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 3drbB1 ARG 152 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3drbB1 ALA 153 H -0.10 0.47 -0.22 -0.55 8.40 8.00 3drbB1 ALA 153 HA -0.07 0.00 0.44 -0.75 4.34 3.96 3drbB1 ALA 153 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3drbB1 ILE 154 H -0.43 0.64 -0.08 -0.55 8.25 7.84 3drbB1 ILE 154 HA -0.55 -0.01 0.43 -0.75 4.18 3.29 3drbB1 ILE 154 HB -0.37 0.19 0.21 -0.04 1.89 1.88 3drbB1 ILE 154 HG12 -1.16 -0.08 0.03 -0.04 1.49 0.24 3drbB1 ILE 154 HG13 -1.18 0.16 0.08 -0.04 1.21 0.23 3drbB1 ILE 154 HG23 -0.30 -0.03 -0.07 -0.04 0.93 0.48 3drbB1 ILE 154 HD13 -0.84 -0.04 -0.06 -0.04 0.88 -0.09 3drbB1 GLU 155 H -0.18 0.64 -0.09 -0.55 8.60 8.42 3drbB1 GLU 155 HA -0.14 -0.01 0.38 -0.75 4.29 3.76 3drbB1 GLU 155 HB2 -0.07 0.23 0.15 -0.04 2.09 2.37 3drbB1 GLU 155 HB3 -0.09 0.08 0.18 -0.04 1.99 2.12 3drbB1 GLU 155 HG2 -0.18 -0.05 -0.27 -0.04 2.34 1.81 3drbB1 GLU 155 HG3 -0.11 -0.04 -0.06 -0.04 2.34 2.08 3drbB1 LYS 156 H -0.14 0.55 -0.24 -0.55 8.42 8.04 3drbB1 LYS 156 HA -0.13 -0.02 0.40 -0.75 4.32 3.81 3drbB1 LYS 156 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 3drbB1 LYS 156 HB3 -0.09 0.17 0.20 -0.04 1.79 2.03 3drbB1 LYS 156 HG2 -0.07 -0.01 -0.23 -0.04 1.46 1.11 3drbB1 LYS 156 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 3drbB1 LYS 156 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 3drbB1 LYS 156 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 3drbB1 LYS 156 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3drbB1 LYS 156 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3drbB1 LEU 157 H -0.16 0.54 -0.11 -0.55 8.37 8.09 3drbB1 LEU 157 HA -0.14 0.02 0.42 -0.75 4.35 3.89 3drbB1 LEU 157 HB2 -0.14 0.09 0.14 -0.04 1.64 1.68 3drbB1 LEU 157 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.39 3drbB1 LEU 157 HG -0.18 0.21 0.09 -0.04 1.64 1.72 3drbB1 LEU 157 HD13 -0.67 -0.02 -0.05 -0.04 0.93 0.15 3drbB1 LEU 157 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3drbB1 ALA 158 H -0.11 0.65 -0.11 -0.55 8.40 8.28 3drbB1 ALA 158 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 3drbB1 ALA 158 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3drbB1 VAL 159 H -0.27 0.71 -0.09 -0.55 8.24 8.05 3drbB1 VAL 159 HA -0.29 -0.04 0.32 -0.75 4.13 3.36 3drbB1 VAL 159 HB -0.24 0.14 0.14 -0.04 2.12 2.11 3drbB1 VAL 159 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 3drbB1 VAL 159 HG23 -0.88 0.00 -0.02 -0.04 0.95 0.01 3drbB1 GLU 160 H -0.18 0.55 -0.21 -0.55 8.60 8.22 3drbB1 GLU 160 HA -0.11 -0.02 0.37 -0.75 4.29 3.78 3drbB1 GLU 160 HB2 -0.10 0.04 0.12 -0.04 2.09 2.11 3drbB1 GLU 160 HB3 -0.16 0.12 0.17 -0.04 1.99 2.07 3drbB1 GLU 160 HG2 -0.11 0.01 -0.22 -0.04 2.34 1.98 3drbB1 GLU 160 HG3 -0.07 -0.06 0.01 -0.04 2.34 2.18 3drbB1 ALA 161 H -0.32 0.62 -0.14 -0.55 8.40 8.02 3drbB1 ALA 161 HA -0.28 0.03 0.37 -0.75 4.34 3.70 3drbB1 ALA 161 HB3 -0.72 -0.00 0.03 -0.04 1.41 0.68 3drbB1 LEU 162 H -0.35 0.74 -0.03 -0.55 8.37 8.18 3drbB1 LEU 162 HA -0.50 -0.02 0.40 -0.75 4.35 3.49 3drbB1 LEU 162 HB2 -0.58 0.13 0.04 -0.04 1.64 1.19 3drbB1 LEU 162 HB3 -1.83 -0.05 -0.10 -0.04 1.64 -0.38 3drbB1 LEU 162 HG -1.49 -0.06 -0.09 -0.04 1.64 -0.04 3drbB1 LEU 162 HD13 -0.54 -0.02 -0.07 -0.04 0.93 0.25 3drbB1 LEU 162 HD23 -0.24 0.05 -0.11 -0.04 0.89 0.55 3drbB1 SER 163 H -0.14 0.46 -0.42 -0.55 8.46 7.81 3drbB1 SER 163 HA 0.14 0.03 0.42 -0.75 4.49 4.33 3drbB1 SER 163 HB2 0.03 -0.10 0.14 -0.04 3.95 3.98 3drbB1 SER 163 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 3drbB1 SER 164 H -0.10 0.36 -0.59 -0.55 8.46 7.58 3drbB1 SER 164 HA -0.01 0.09 0.68 -0.75 4.49 4.49 3drbB1 SER 164 HB2 -0.10 0.19 0.10 -0.04 3.95 4.10 3drbB1 SER 164 HB3 -0.05 -0.12 0.05 -0.04 3.93 3.76 3drbB1 LEU 165 H -0.03 0.31 -0.14 -0.55 8.37 7.96 3drbB1 LEU 165 HA 0.01 -0.07 0.37 -0.75 4.35 3.91 3drbB1 LEU 165 HB2 0.23 0.15 0.08 -0.04 1.64 2.06 3drbB1 LEU 165 HB3 0.17 -0.06 -0.07 -0.04 1.64 1.63 3drbB1 LEU 165 HG -0.21 0.04 0.09 -0.04 1.64 1.52 3drbB1 LEU 165 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 3drbB1 LEU 165 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 3drbB1 ASP 166 H 0.04 0.08 0.11 -0.55 8.40 8.09 3drbB1 ASP 166 HA 0.08 0.22 0.73 -0.75 4.63 4.91 3drbB1 ASP 166 HB2 0.03 -0.16 0.17 -0.04 2.71 2.71 3drbB1 ASP 166 HB3 0.03 0.23 -0.15 -0.04 2.70 2.77 3drbB1 GLY 167 H 0.03 0.19 0.16 -0.55 8.43 8.26 3drbB1 GLY 167 HA2 0.02 0.08 0.37 -0.51 4.01 3.97 3drbB1 GLY 167 HA3 0.02 0.04 0.55 -0.51 4.01 4.11 3drbB1 ASP 168 H 0.01 0.16 0.24 -0.55 8.40 8.26 3drbB1 ASP 168 HA 0.03 0.09 0.48 -0.75 4.63 4.47 3drbB1 ASP 168 HB2 0.01 -0.02 0.15 -0.04 2.71 2.82 3drbB1 ASP 168 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 3drbB1 LEU 169 H 0.06 0.34 -0.36 -0.55 8.37 7.86 3drbB1 LEU 169 HA 0.22 0.13 0.70 -0.75 4.35 4.65 3drbB1 LEU 169 HB2 0.06 0.12 0.05 -0.04 1.64 1.82 3drbB1 LEU 169 HB3 0.24 0.00 0.07 -0.04 1.64 1.92 3drbB1 LEU 169 HG -0.25 0.03 -0.03 -0.04 1.64 1.35 3drbB1 LEU 169 HD13 -0.08 -0.03 -0.17 -0.04 0.93 0.61 3drbB1 LEU 169 HD23 -0.26 0.00 -0.01 -0.04 0.89 0.58 3drbB1 ALA 170 H 0.11 0.26 -0.69 -0.55 8.40 7.54 3drbB1 ALA 170 HA 0.24 0.36 0.25 -0.75 4.34 4.43 3drbB1 ALA 170 HB3 0.07 -0.06 0.05 -0.04 1.41 1.44 3drbB1 GLY 171 H 0.33 0.32 0.16 -0.55 8.43 8.70 3drbB1 GLY 171 HA2 -0.22 0.02 0.65 -0.51 4.01 3.95 3drbB1 GLY 171 HA3 -0.81 0.08 0.16 -0.51 4.01 2.94 3drbB1 ARG 172 H -0.79 0.50 0.30 -0.55 8.46 7.91 3drbB1 ARG 172 HA -0.09 0.17 0.87 -0.75 4.34 4.53 3drbB1 ARG 172 HB2 -0.25 0.02 -0.09 -0.04 1.90 1.55 3drbB1 ARG 172 HB3 -0.57 -0.01 0.00 -0.04 1.80 1.18 3drbB1 ARG 172 HG2 -0.65 0.20 -0.10 -0.04 1.67 1.07 3drbB1 ARG 172 HG3 -0.25 -0.03 0.11 -0.04 1.67 1.45 3drbB1 ARG 172 HD2 -0.91 -0.03 -0.10 -0.04 3.22 2.13 3drbB1 ARG 172 HD3 -0.45 0.02 -0.01 -0.04 3.22 2.74 3drbB1 TYR 173 H 0.00 0.17 0.17 -0.55 8.29 8.08 3drbB1 TYR 173 HA 0.06 0.15 0.83 -0.75 4.56 4.85 3drbB1 TYR 173 HB2 0.24 0.04 -0.00 -0.04 3.06 3.29 3drbB1 TYR 173 HB3 0.00 -0.01 0.09 -0.04 2.98 3.02 3drbB1 TYR 173 HD2 0.14 -0.00 -0.22 -0.04 7.15 7.03 3drbB1 TYR 173 HE2 0.08 0.01 -0.25 -0.04 6.85 6.64 3drbB1 TYR 174 H -0.32 0.78 0.22 -0.55 8.29 8.42 3drbB1 TYR 174 HA -0.24 0.13 0.89 -0.75 4.56 4.59 3drbB1 TYR 174 HB2 -0.21 0.02 0.23 -0.04 3.06 3.06 3drbB1 TYR 174 HB3 -0.18 -0.02 -0.01 -0.04 2.98 2.74 3drbB1 TYR 174 HD2 -0.26 0.09 -0.02 -0.04 7.15 6.92 3drbB1 TYR 174 HE2 -0.74 0.01 -0.05 -0.04 6.85 6.04 3drbB1 ALA 175 H -0.25 0.18 0.03 -0.55 8.40 7.81 3drbB1 ALA 175 HA -0.34 0.13 0.61 -0.75 4.34 3.98 3drbB1 ALA 175 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3drbB1 LEU 176 H -0.11 0.65 0.42 -0.55 8.37 8.78 3drbB1 LEU 176 HA -0.10 0.04 0.35 -0.75 4.35 3.89 3drbB1 LEU 176 HB2 -0.15 0.16 -0.00 -0.04 1.64 1.60 3drbB1 LEU 176 HB3 -0.17 0.02 0.03 -0.04 1.64 1.47 3drbB1 LEU 176 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 3drbB1 LEU 176 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.66 3drbB1 LEU 176 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 3drbB1 LYS 177 H -0.08 0.13 -0.12 -0.55 8.42 7.80 3drbB1 LYS 177 HA -0.03 0.09 0.35 -0.75 4.32 3.97 3drbB1 LYS 177 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 3drbB1 LYS 177 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.67 3drbB1 LYS 177 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 3drbB1 LYS 177 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 3drbB1 LYS 177 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3drbB1 LYS 177 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 3drbB1 LYS 177 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.89 3drbB1 LYS 177 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3drbB1 SER 178 H -0.04 0.27 -0.52 -0.55 8.46 7.62 3drbB1 SER 178 HA -0.01 0.12 0.61 -0.75 4.49 4.46 3drbB1 SER 178 HB2 -0.01 -0.03 0.12 -0.04 3.95 4.00 3drbB1 SER 178 HB3 -0.02 -0.10 0.04 -0.04 3.93 3.82 3drbB1 MET 179 H -0.03 0.48 -0.22 -0.55 8.47 8.16 3drbB1 MET 179 HA -0.01 0.13 1.02 -0.75 4.52 4.91 3drbB1 MET 179 HB2 -0.04 -0.04 -0.04 -0.04 2.15 1.99 3drbB1 MET 179 HB3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 3drbB1 MET 179 HG2 -0.05 0.15 -0.02 -0.04 2.63 2.66 3drbB1 MET 179 HG3 -0.05 0.16 0.10 -0.04 2.56 2.74 3drbB1 MET 179 HE3 -0.11 -0.00 -0.05 -0.04 2.10 1.89 3drbB1 THR 180 H -0.01 0.06 0.15 -0.55 8.28 7.92 3drbB1 THR 180 HA -0.00 0.21 0.49 -0.75 4.39 4.33 3drbB1 THR 180 HB -0.01 -0.04 0.19 -0.04 4.32 4.42 3drbB1 THR 180 HG23 -0.01 0.05 0.07 -0.04 1.22 1.30 3drbB1 GLU 181 H -0.00 0.18 0.17 -0.55 8.60 8.40 3drbB1 GLU 181 HA 0.00 0.18 0.43 -0.75 4.29 4.15 3drbB1 GLU 181 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 3drbB1 GLU 181 HB3 0.00 -0.05 0.13 -0.04 1.99 2.03 3drbB1 GLU 181 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 3drbB1 GLU 181 HG3 -0.00 -0.02 -0.20 -0.04 2.34 2.07 3drbB1 ALA 182 H -0.01 0.08 -0.06 -0.55 8.40 7.87 3drbB1 ALA 182 HA -0.01 0.12 0.41 -0.75 4.34 4.10 3drbB1 ALA 182 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 3drbB1 GLU 183 H -0.02 0.01 -0.36 -0.55 8.60 7.68 3drbB1 GLU 183 HA -0.04 0.09 0.37 -0.75 4.29 3.95 3drbB1 GLU 183 HB2 -0.03 0.07 0.07 -0.04 2.09 2.16 3drbB1 GLU 183 HB3 -0.06 0.09 -0.02 -0.04 1.99 1.96 3drbB1 GLU 183 HG2 -0.03 0.08 0.02 -0.04 2.34 2.36 3drbB1 GLU 183 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.19 3drbB1 GLN 184 H -0.03 0.46 -0.27 -0.55 8.47 8.08 3drbB1 GLN 184 HA -0.08 0.05 0.36 -0.75 4.36 3.94 3drbB1 GLN 184 HB2 -0.03 0.09 0.03 -0.04 2.15 2.20 3drbB1 GLN 184 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 3drbB1 GLN 184 HG2 -0.03 -0.04 -0.31 -0.04 2.40 1.98 3drbB1 GLN 184 HG3 -0.07 -0.00 -0.06 -0.04 2.39 2.22 3drbB1 GLN 184 HE21 0.22 -0.02 -0.08 -0.04 6.97 7.06 3drbB1 GLN 184 HE22 0.12 0.05 -0.15 -0.04 7.69 7.67 3drbB1 GLN 185 H -0.02 0.53 -0.10 -0.55 8.47 8.32 3drbB1 GLN 185 HA -0.03 0.02 0.37 -0.75 4.36 3.97 3drbB1 GLN 185 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 3drbB1 GLN 185 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.91 3drbB1 GLN 185 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 3drbB1 GLN 185 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 3drbB1 GLN 185 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 3drbB1 GLN 185 HE22 -0.02 -0.01 0.10 -0.04 7.69 7.71 3drbB1 GLN 186 H -0.03 0.51 -0.34 -0.55 8.47 8.07 3drbB1 GLN 186 HA -0.04 0.01 0.41 -0.75 4.36 3.99 3drbB1 GLN 186 HB2 -0.03 0.07 0.10 -0.04 2.15 2.25 3drbB1 GLN 186 HB3 -0.03 0.10 0.12 -0.04 2.02 2.16 3drbB1 GLN 186 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.27 3drbB1 GLN 186 HG3 -0.01 0.02 -0.16 -0.04 2.39 2.19 3drbB1 GLN 186 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 3drbB1 GLN 186 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 3drbB1 LEU 187 H -0.04 0.48 -0.16 -0.55 8.37 8.11 3drbB1 LEU 187 HA 0.12 0.06 0.37 -0.75 4.35 4.14 3drbB1 LEU 187 HB2 -0.07 0.15 0.11 -0.04 1.64 1.80 3drbB1 LEU 187 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.47 3drbB1 LEU 187 HG -0.07 0.09 0.05 -0.04 1.64 1.66 3drbB1 LEU 187 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.63 3drbB1 LEU 187 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 3drbB1 ILE 188 H -0.04 0.48 -0.25 -0.55 8.25 7.89 3drbB1 ILE 188 HA -0.01 0.19 0.39 -0.75 4.18 4.00 3drbB1 ILE 188 HB -0.03 0.01 0.10 -0.04 1.89 1.93 3drbB1 ILE 188 HG12 -0.09 0.17 -0.42 -0.04 1.49 1.11 3drbB1 ILE 188 HG13 -0.08 0.14 -0.09 -0.04 1.21 1.14 3drbB1 ILE 188 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 3drbB1 ILE 188 HD13 -0.02 -0.06 -0.15 -0.04 0.88 0.61 3drbB1 ASP 189 H -0.06 0.68 -0.04 -0.55 8.40 8.43 3drbB1 ASP 189 HA -0.11 0.02 0.41 -0.75 4.63 4.20 3drbB1 ASP 189 HB2 -0.08 0.08 0.11 -0.04 2.71 2.77 3drbB1 ASP 189 HB3 -0.10 -0.06 0.04 -0.04 2.70 2.54 3drbB1 ASP 190 H -0.14 0.40 -0.42 -0.55 8.40 7.69 3drbB1 ASP 190 HA -0.43 0.07 0.54 -0.75 4.63 4.05 3drbB1 ASP 190 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 3drbB1 ASP 190 HB3 -0.24 -0.04 0.11 -0.04 2.70 2.50 3drbB1 HIS 191 H -0.26 0.39 -0.78 -0.55 8.41 7.21 3drbB1 HIS 191 HA -0.03 0.08 0.20 -0.75 4.63 4.13 3drbB1 HIS 191 HB2 -0.41 0.20 0.10 -0.04 3.26 3.11 3drbB1 HIS 191 HB3 -0.13 -0.09 0.06 -0.04 3.20 3.00 3drbB1 HIS 191 HD2 -0.10 -0.03 -0.16 -0.04 6.97 6.63 3drbB1 HIS 191 HE1 0.01 -0.12 -0.08 -0.04 7.75 7.52 3drbB1 PHE 192 H -0.05 0.38 -0.23 -0.55 8.34 7.90 3drbB1 PHE 192 HA 0.16 0.17 0.69 -0.75 4.62 4.88 3drbB1 PHE 192 HB2 -0.02 -0.04 0.04 -0.04 3.15 3.09 3drbB1 PHE 192 HB3 0.02 -0.08 -0.10 -0.04 3.06 2.86 3drbB1 PHE 192 HD2 -0.03 -0.06 -0.08 -0.04 7.28 7.07 3drbB1 PHE 192 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 3drbB1 PHE 192 HZ -0.03 -0.07 -0.01 -0.04 7.32 7.17 3drbB1 LEU 193 H 0.15 0.32 -0.24 -0.55 8.37 8.05 3drbB1 LEU 193 HA 0.03 0.12 0.70 -0.75 4.35 4.45 3drbB1 LEU 193 HB2 -0.13 -0.03 -0.13 -0.04 1.64 1.31 3drbB1 LEU 193 HB3 -0.13 -0.06 -0.27 -0.04 1.64 1.14 3drbB1 LEU 193 HG -0.78 0.38 -0.22 -0.04 1.64 0.98 3drbB1 LEU 193 HD13 -1.13 -0.05 -0.03 -0.04 0.93 -0.33 3drbB1 LEU 193 HD23 -0.27 -0.01 -0.07 -0.04 0.89 0.50 3drbB1 PHE 194 H -1.60 0.06 0.06 -0.55 8.34 6.31 3drbB1 PHE 194 HA -0.55 0.05 0.37 -0.75 4.62 3.73 3drbB1 PHE 194 HB2 -0.47 0.01 0.00 -0.04 3.15 2.66 3drbB1 PHE 194 HB3 -2.22 -0.03 0.06 -0.04 3.06 0.83 3drbB1 PHE 194 HD2 -0.96 0.17 -0.10 -0.04 7.28 6.35 3drbB1 PHE 194 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 3drbB1 PHE 194 HZ -0.20 -0.06 -0.05 -0.04 7.32 6.97 3drbB1 ASP 195 H 0.05 0.02 0.09 -0.55 8.40 8.01 3drbB1 ASP 195 HA 0.02 0.09 0.31 -0.75 4.63 4.29 3drbB1 ASP 195 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 3drbB1 ASP 195 HB3 0.01 0.03 -0.00 -0.04 2.70 2.69 3drbB1 LYS 196 H -0.00 0.06 0.10 -0.55 8.42 8.03 3drbB1 LYS 196 HA 0.03 0.16 0.45 -0.75 4.32 4.21 3drbB1 LYS 196 HB2 -0.06 -0.05 -0.02 -0.04 1.87 1.69 3drbB1 LYS 196 HB3 -0.09 0.07 -0.01 -0.04 1.79 1.72 3drbB1 LYS 196 HG2 0.08 0.06 -0.04 -0.04 1.46 1.52 3drbB1 LYS 196 HG3 0.02 -0.05 0.03 -0.04 1.46 1.40 3drbB1 LYS 196 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3drbB1 LYS 196 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 3drbB1 LYS 196 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 3drbB1 LYS 196 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3drbB1 PRO 197 HA -0.49 -0.04 0.33 -0.51 4.44 3.74 3drbB1 PRO 197 HB2 -0.58 0.01 0.09 -0.04 2.28 1.77 3drbB1 PRO 197 HB3 -1.61 0.08 0.06 -0.04 2.02 0.51 3drbB1 PRO 197 HG2 -0.58 0.02 0.04 -0.04 2.03 1.47 3drbB1 PRO 197 HG3 -1.59 0.08 0.06 -0.04 2.03 0.54 3drbB1 PRO 197 HD2 -0.51 0.05 0.10 -0.04 3.68 3.28 3drbB1 PRO 197 HD3 -1.86 0.17 0.14 -0.04 3.65 2.06 3drbB1 VAL 198 H -0.16 0.37 0.34 -0.55 8.24 8.24 3drbB1 VAL 198 HA -0.11 0.24 0.85 -0.75 4.13 4.35 3drbB1 VAL 198 HB -0.05 -0.00 0.03 -0.04 2.12 2.05 3drbB1 VAL 198 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.58 3drbB1 VAL 198 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.88 3drbB1 SER 199 H -0.08 0.02 0.06 -0.55 8.46 7.91 3drbB1 SER 199 HA 0.02 0.18 0.42 -0.75 4.49 4.35 3drbB1 SER 199 HB2 0.03 0.10 0.10 -0.04 3.95 4.14 3drbB1 SER 199 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.93 3drbB1 PRO 200 HA -0.01 0.13 0.43 -0.51 4.44 4.48 3drbB1 PRO 200 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 3drbB1 PRO 200 HB3 -0.01 0.10 0.14 -0.04 2.02 2.20 3drbB1 PRO 200 HG2 0.10 -0.06 0.09 -0.04 2.03 2.11 3drbB1 PRO 200 HG3 0.02 0.12 0.12 -0.04 2.03 2.24 3drbB1 PRO 200 HD2 0.07 0.00 0.25 -0.04 3.68 3.96 3drbB1 PRO 200 HD3 0.00 0.26 0.23 -0.04 3.65 4.11 3drbB1 LEU 201 H 0.05 0.07 -0.27 -0.55 8.37 7.68 3drbB1 LEU 201 HA 0.04 0.15 0.42 -0.75 4.35 4.21 3drbB1 LEU 201 HB2 0.07 0.05 0.00 -0.04 1.64 1.71 3drbB1 LEU 201 HB3 0.06 -0.07 0.03 -0.04 1.64 1.62 3drbB1 LEU 201 HG 0.05 0.03 -0.40 -0.04 1.64 1.28 3drbB1 LEU 201 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 3drbB1 LEU 201 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3drbB1 LEU 202 H 0.01 0.01 -0.24 -0.55 8.37 7.60 3drbB1 LEU 202 HA 0.02 0.06 0.23 -0.75 4.35 3.91 3drbB1 LEU 202 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.49 3drbB1 LEU 202 HB3 -0.08 0.11 -0.08 -0.04 1.64 1.55 3drbB1 LEU 202 HG -0.08 0.00 -0.39 -0.04 1.64 1.14 3drbB1 LEU 202 HD13 0.03 0.03 -0.18 -0.04 0.93 0.76 3drbB1 LEU 202 HD23 -0.33 -0.00 -0.14 -0.04 0.89 0.38 3drbB1 LEU 203 H -0.02 0.50 -0.42 -0.55 8.37 7.88 3drbB1 LEU 203 HA -0.02 0.01 0.34 -0.75 4.35 3.92 3drbB1 LEU 203 HB2 -0.02 0.05 0.02 -0.04 1.64 1.65 3drbB1 LEU 203 HB3 -0.02 0.01 -0.11 -0.04 1.64 1.47 3drbB1 LEU 203 HG -0.05 0.00 -0.10 -0.04 1.64 1.45 3drbB1 LEU 203 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 3drbB1 LEU 203 HD23 -0.10 0.10 -0.43 -0.04 0.89 0.42 3drbB1 ALA 204 H 0.01 0.50 -0.09 -0.55 8.40 8.28 3drbB1 ALA 204 HA 0.02 0.09 0.40 -0.75 4.34 4.08 3drbB1 ALA 204 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3drbB1 SER 205 H 0.04 0.40 -0.41 -0.55 8.46 7.94 3drbB1 SER 205 HA 0.07 0.10 0.62 -0.75 4.49 4.53 3drbB1 SER 205 HB2 0.11 -0.04 0.05 -0.04 3.95 4.02 3drbB1 SER 205 HB3 0.07 -0.07 0.00 -0.04 3.93 3.90 3drbB1 GLY 206 H 0.05 0.32 -0.35 -0.55 8.43 7.91 3drbB1 GLY 206 HA2 0.07 -0.02 0.32 -0.51 4.01 3.87 3drbB1 GLY 206 HA3 0.11 0.23 0.66 -0.51 4.01 4.50 3drbB1 MET 207 H 0.07 0.20 -0.13 -0.55 8.47 8.06 3drbB1 MET 207 HA 0.11 0.37 0.37 -0.75 4.52 4.61 3drbB1 MET 207 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 3drbB1 MET 207 HB3 0.09 0.04 -0.04 -0.04 2.03 2.09 3drbB1 MET 207 HG2 0.08 -0.05 -0.59 -0.04 2.63 2.03 3drbB1 MET 207 HG3 0.08 -0.01 -0.24 -0.04 2.56 2.35 3drbB1 MET 207 HE3 0.06 -0.03 -0.16 -0.04 2.10 1.93 3drbB1 ALA 208 H 0.06 0.10 -0.34 -0.55 8.40 7.67 3drbB1 ALA 208 HA 0.19 0.21 0.72 -0.75 4.34 4.71 3drbB1 ALA 208 HB3 -0.08 -0.03 -0.06 -0.04 1.41 1.20 3drbB1 ARG 209 H 0.12 0.31 -0.34 -0.55 8.46 8.00 3drbB1 ARG 209 HA 0.10 -0.06 0.36 -0.75 4.34 3.99 3drbB1 ARG 209 HB2 0.10 0.19 0.05 -0.04 1.90 2.20 3drbB1 ARG 209 HB3 0.08 -0.09 -0.03 -0.04 1.80 1.72 3drbB1 ARG 209 HG2 0.07 -0.10 0.06 -0.04 1.67 1.66 3drbB1 ARG 209 HG3 0.08 -0.01 0.08 -0.04 1.67 1.78 3drbB1 ARG 209 HD2 0.08 -0.12 0.01 -0.04 3.22 3.15 3drbB1 ARG 209 HD3 0.09 -0.06 0.06 -0.04 3.22 3.27 3drbB1 ASP 210 H 0.10 0.09 0.18 -0.55 8.40 8.22 3drbB1 ASP 210 HA 0.08 -0.01 0.35 -0.75 4.63 4.30 3drbB1 ASP 210 HB2 0.06 0.28 -0.02 -0.04 2.71 2.98 3drbB1 ASP 210 HB3 0.04 -0.10 0.14 -0.04 2.70 2.74 3drbB1 TRP 211 H 0.32 0.35 -0.50 -0.55 7.97 7.60 3drbB1 TRP 211 HA 0.02 0.03 0.34 -0.75 4.62 4.25 3drbB1 TRP 211 HB2 0.01 0.28 0.10 -0.04 3.23 3.58 3drbB1 TRP 211 HB3 0.02 -0.07 0.05 -0.04 3.23 3.18 3drbB1 TRP 211 HD1 0.03 -0.02 -0.20 -0.04 7.22 6.99 3drbB1 TRP 211 HE1 0.06 -0.04 -0.03 -0.04 10.20 10.15 3drbB1 TRP 211 HE3 -0.02 0.15 0.01 -0.04 7.59 7.70 3drbB1 TRP 211 HZ2 0.30 0.06 -0.05 -0.04 7.44 7.70 3drbB1 TRP 211 HZ3 -0.16 0.08 -0.01 -0.04 7.13 6.99 3drbB1 TRP 211 HH2 -0.45 -0.08 -0.07 -0.04 7.19 6.56 3drbB1 PRO 212 HA -1.14 0.11 0.30 -0.51 4.44 3.21 3drbB1 PRO 212 HB2 -0.36 -0.10 0.11 -0.04 2.28 1.89 3drbB1 PRO 212 HB3 -0.38 0.04 0.03 -0.04 2.02 1.68 3drbB1 PRO 212 HG2 -0.09 -0.05 -0.06 -0.04 2.03 1.79 3drbB1 PRO 212 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 3drbB1 PRO 212 HD2 0.02 0.08 0.31 -0.04 3.68 4.05 3drbB1 PRO 212 HD3 0.13 0.09 0.12 -0.04 3.65 3.95 3drbB1 ASP 213 H -0.07 0.69 0.17 -0.55 8.40 8.64 3drbB1 ASP 213 HA -0.07 -0.12 0.41 -0.75 4.63 4.10 3drbB1 ASP 213 HB2 -0.01 0.10 0.18 -0.04 2.71 2.93 3drbB1 ASP 213 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 3drbB1 ALA 214 H -0.05 0.04 0.22 -0.55 8.40 8.06 3drbB1 ALA 214 HA -0.01 -0.06 0.33 -0.75 4.34 3.86 3drbB1 ALA 214 HB3 -0.05 0.05 -0.10 -0.04 1.41 1.27 3drbB1 ARG 215 H -0.17 0.36 -0.18 -0.55 8.46 7.91 3drbB1 ARG 215 HA -0.06 0.44 0.95 -0.75 4.34 4.91 3drbB1 ARG 215 HB2 -0.61 0.02 0.04 -0.04 1.90 1.30 3drbB1 ARG 215 HB3 -0.26 -0.10 0.00 -0.04 1.80 1.39 3drbB1 ARG 215 HG2 -1.20 -0.12 -0.05 -0.04 1.67 0.26 3drbB1 ARG 215 HG3 -0.33 0.18 -0.08 -0.04 1.67 1.40 3drbB1 ARG 215 HD2 -0.22 0.03 -0.31 -0.04 3.22 2.67 3drbB1 ARG 215 HD3 -0.55 -0.17 -0.33 -0.04 3.22 2.13 3drbB1 GLY 216 H 0.23 0.49 0.36 -0.55 8.43 8.97 3drbB1 GLY 216 HA2 -0.06 0.00 0.55 -0.51 4.01 3.99 3drbB1 GLY 216 HA3 -0.15 0.01 0.42 -0.51 4.01 3.78 3drbB1 ILE 217 H -0.16 0.72 0.32 -0.55 8.25 8.59 3drbB1 ILE 217 HA 0.39 0.27 1.18 -0.75 4.18 5.27 3drbB1 ILE 217 HB 0.01 -0.06 -0.06 -0.04 1.89 1.74 3drbB1 ILE 217 HG12 0.35 0.03 -0.36 -0.04 1.49 1.47 3drbB1 ILE 217 HG13 0.55 0.05 -0.04 -0.04 1.21 1.73 3drbB1 ILE 217 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 3drbB1 ILE 217 HD13 0.33 -0.02 -0.18 -0.04 0.88 0.97 3drbB1 TRP 218 H 0.55 0.69 0.41 -0.55 7.97 9.07 3drbB1 TRP 218 HA 0.13 0.31 1.08 -0.75 4.62 5.38 3drbB1 TRP 218 HB2 0.35 -0.07 -0.04 -0.04 3.23 3.43 3drbB1 TRP 218 HB3 0.18 -0.02 0.12 -0.04 3.23 3.47 3drbB1 TRP 218 HD1 0.08 -0.10 -0.42 -0.04 7.22 6.75 3drbB1 TRP 218 HE1 0.01 0.13 -0.46 -0.04 10.20 9.84 3drbB1 TRP 218 HE3 0.03 -0.18 -0.41 -0.04 7.59 6.99 3drbB1 TRP 218 HZ2 0.08 0.07 -0.06 -0.04 7.44 7.49 3drbB1 TRP 218 HZ3 0.15 -0.05 -0.27 -0.04 7.13 6.92 3drbB1 TRP 218 HH2 0.27 0.18 -0.09 -0.04 7.19 7.52 3drbB1 HIS 219 H -1.07 0.51 0.33 -0.55 8.41 7.64 3drbB1 HIS 219 HA -0.43 0.17 0.65 -0.75 4.63 4.27 3drbB1 HIS 219 HB2 -0.18 -0.04 0.16 -0.04 3.26 3.17 3drbB1 HIS 219 HB3 -0.05 0.04 -0.07 -0.04 3.20 3.09 3drbB1 HIS 219 HD2 -0.16 -0.03 -0.22 -0.04 6.97 6.51 3drbB1 HIS 219 HE1 -0.19 -0.02 -0.09 -0.04 7.75 7.39 3drbB1 ASN 220 H -0.13 0.36 0.30 -0.55 8.53 8.52 3drbB1 ASN 220 HA -0.29 0.31 0.63 -0.75 4.76 4.65 3drbB1 ASN 220 HB2 0.03 0.09 0.19 -0.04 2.88 3.15 3drbB1 ASN 220 HB3 0.12 0.08 0.03 -0.04 2.79 2.98 3drbB1 ASN 220 HD21 0.12 -0.12 0.02 -0.04 7.03 7.01 3drbB1 ASN 220 HD22 0.11 0.46 0.14 -0.04 7.74 8.41 3drbB1 ASP 221 H -0.03 0.33 0.22 -0.55 8.40 8.37 3drbB1 ASP 221 HA 0.02 0.12 0.40 -0.75 4.63 4.41 3drbB1 ASP 221 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.78 3drbB1 ASP 221 HB3 -0.01 0.00 0.05 -0.04 2.70 2.71 3drbB1 ASN 222 H -0.01 0.07 -0.16 -0.55 8.53 7.88 3drbB1 ASN 222 HA -0.05 0.19 0.62 -0.75 4.76 4.76 3drbB1 ASN 222 HB2 0.01 -0.05 0.04 -0.04 2.88 2.83 3drbB1 ASN 222 HB3 -0.00 0.05 0.10 -0.04 2.79 2.90 3drbB1 ASN 222 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 3drbB1 ASN 222 HD22 0.02 0.02 0.06 -0.04 7.74 7.80 3drbB1 LYS 223 H -0.11 0.32 -0.48 -0.55 8.42 7.59 3drbB1 LYS 223 HA -0.33 0.01 0.24 -0.75 4.32 3.50 3drbB1 LYS 223 HB2 -0.60 0.15 -0.26 -0.04 1.87 1.12 3drbB1 LYS 223 HB3 -1.25 -0.00 0.15 -0.04 1.79 0.64 3drbB1 LYS 223 HG2 -1.44 -0.04 -0.06 -0.04 1.46 -0.13 3drbB1 LYS 223 HG3 -1.00 0.14 -0.09 -0.04 1.46 0.47 3drbB1 LYS 223 HD2 -0.58 -0.03 -0.09 -0.04 1.69 0.95 3drbB1 LYS 223 HD3 -0.44 0.05 -0.18 -0.04 1.68 1.07 3drbB1 LYS 223 HE2 -1.31 0.05 -0.06 -0.04 2.99 1.62 3drbB1 LYS 223 HE3 -0.88 -0.04 -0.07 -0.04 2.99 1.95 3drbB1 THR 224 H 0.03 -0.08 -0.11 -0.55 8.28 7.57 3drbB1 THR 224 HA 0.11 0.52 0.98 -0.75 4.39 5.25 3drbB1 THR 224 HB 0.11 -0.04 0.15 -0.04 4.32 4.50 3drbB1 THR 224 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 3drbB1 PHE 225 H 0.17 -0.01 0.06 -0.55 8.34 8.01 3drbB1 PHE 225 HA 0.15 0.39 0.93 -0.75 4.62 5.33 3drbB1 PHE 225 HB2 0.14 -0.01 -0.07 -0.04 3.15 3.16 3drbB1 PHE 225 HB3 0.22 -0.09 0.14 -0.04 3.06 3.30 3drbB1 PHE 225 HD2 0.34 0.03 -0.01 -0.04 7.28 7.60 3drbB1 PHE 225 HE2 0.00 0.00 -0.09 -0.04 7.38 7.26 3drbB1 PHE 225 HZ -0.06 -0.03 -0.26 -0.04 7.32 6.92 3drbB1 LEU 226 H -0.17 0.76 0.36 -0.55 8.37 8.77 3drbB1 LEU 226 HA 0.23 0.18 1.08 -0.75 4.35 5.08 3drbB1 LEU 226 HB2 0.06 0.00 -0.02 -0.04 1.64 1.64 3drbB1 LEU 226 HB3 0.23 0.08 0.10 -0.04 1.64 2.01 3drbB1 LEU 226 HG 0.01 -0.08 -0.41 -0.04 1.64 1.12 3drbB1 LEU 226 HD13 0.09 0.04 -0.38 -0.04 0.93 0.64 3drbB1 LEU 226 HD23 0.00 0.05 -0.12 -0.04 0.89 0.78 3drbB1 VAL 227 H 0.44 0.80 0.37 -0.55 8.24 9.30 3drbB1 VAL 227 HA 0.01 0.35 1.17 -0.75 4.13 4.91 3drbB1 VAL 227 HB 0.27 -0.06 0.10 -0.04 2.12 2.38 3drbB1 VAL 227 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 3drbB1 VAL 227 HG23 -0.16 -0.01 -0.20 -0.04 0.95 0.53 3drbB1 TRP 228 H 0.23 0.54 0.37 -0.55 7.97 8.56 3drbB1 TRP 228 HA 0.35 0.16 0.89 -0.75 4.62 5.27 3drbB1 TRP 228 HB2 0.19 -0.10 0.23 -0.04 3.23 3.51 3drbB1 TRP 228 HB3 0.34 -0.02 0.04 -0.04 3.23 3.55 3drbB1 TRP 228 HD1 0.23 -0.01 -0.15 -0.04 7.22 7.25 3drbB1 TRP 228 HE1 0.14 0.55 0.14 -0.04 10.20 10.99 3drbB1 TRP 228 HE3 0.17 -0.12 -0.00 -0.04 7.59 7.60 3drbB1 TRP 228 HZ2 0.15 0.21 -0.43 -0.04 7.44 7.34 3drbB1 TRP 228 HZ3 0.15 -0.06 -0.05 -0.04 7.13 7.13 3drbB1 TRP 228 HH2 0.16 0.01 -0.16 -0.04 7.19 7.17 3drbB1 VAL 229 H 0.45 0.73 0.42 -0.55 8.24 9.29 3drbB1 VAL 229 HA 0.19 0.30 1.16 -0.75 4.13 5.03 3drbB1 VAL 229 HB 0.36 -0.07 0.11 -0.04 2.12 2.48 3drbB1 VAL 229 HG13 0.04 0.03 -0.08 -0.04 0.97 0.92 3drbB1 VAL 229 HG23 0.24 0.00 -0.19 -0.04 0.95 0.96 3drbB1 ASN 230 H 0.09 0.66 0.31 -0.55 8.53 9.05 3drbB1 ASN 230 HA 0.06 0.01 0.29 -0.75 4.76 4.37 3drbB1 ASN 230 HB2 -0.03 0.26 -0.04 -0.04 2.88 3.03 3drbB1 ASN 230 HB3 -0.03 0.01 0.20 -0.04 2.79 2.93 3drbB1 ASN 230 HD21 -0.12 -0.06 0.12 -0.04 7.03 6.93 3drbB1 ASN 230 HD22 -0.04 0.54 0.10 -0.04 7.74 8.30 3drbB1 GLU 231 H 0.01 0.05 -0.29 -0.55 8.60 7.82 3drbB1 GLU 231 HA -0.14 0.23 0.61 -0.75 4.29 4.24 3drbB1 GLU 231 HB2 -0.84 0.04 -0.03 -0.04 2.09 1.22 3drbB1 GLU 231 HB3 -0.04 -0.23 0.15 -0.04 1.99 1.82 3drbB1 GLU 231 HG2 -0.19 0.10 -0.04 -0.04 2.34 2.18 3drbB1 GLU 231 HG3 -1.56 0.05 -0.03 -0.04 2.34 0.75 3drbB1 GLU 232 H 0.08 0.09 0.05 -0.55 8.60 8.27 3drbB1 GLU 232 HA 0.07 0.17 0.44 -0.75 4.29 4.21 3drbB1 GLU 232 HB2 0.09 -0.01 0.03 -0.04 2.09 2.16 3drbB1 GLU 232 HB3 0.13 0.00 0.02 -0.04 1.99 2.10 3drbB1 GLU 232 HG2 0.06 -0.06 -0.16 -0.04 2.34 2.14 3drbB1 GLU 232 HG3 0.06 0.02 0.04 -0.04 2.34 2.43 3drbB1 ASP 233 H 0.10 0.09 -0.26 -0.55 8.40 7.79 3drbB1 ASP 233 HA -0.01 0.14 0.69 -0.75 4.63 4.69 3drbB1 ASP 233 HB2 0.05 0.05 -0.10 -0.04 2.71 2.67 3drbB1 ASP 233 HB3 -0.03 0.02 0.08 -0.04 2.70 2.73 3drbB1 HIS 234 H -0.11 0.12 0.17 -0.55 8.41 8.05 3drbB1 HIS 234 HA -0.02 0.08 0.48 -0.75 4.63 4.41 3drbB1 HIS 234 HB2 -0.05 0.19 0.37 -0.04 3.26 3.73 3drbB1 HIS 234 HB3 -0.06 0.03 0.09 -0.04 3.20 3.22 3drbB1 HIS 234 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.93 3drbB1 HIS 234 HE1 0.17 0.17 -0.09 -0.04 7.75 7.95 3drbB1 LEU 235 H 0.03 0.28 0.04 -0.55 8.37 8.17 3drbB1 LEU 235 HA 0.11 0.45 0.97 -0.75 4.35 5.12 3drbB1 LEU 235 HB2 -0.12 -0.04 0.04 -0.04 1.64 1.48 3drbB1 LEU 235 HB3 -0.04 0.01 -0.10 -0.04 1.64 1.47 3drbB1 LEU 235 HG 0.08 0.07 -0.08 -0.04 1.64 1.66 3drbB1 LEU 235 HD13 0.04 0.06 -0.46 -0.04 0.93 0.53 3drbB1 LEU 235 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 3drbB1 ARG 236 H 0.13 0.49 0.26 -0.55 8.46 8.79 3drbB1 ARG 236 HA -0.04 0.26 1.04 -0.75 4.34 4.86 3drbB1 ARG 236 HB2 0.22 -0.10 0.23 -0.04 1.90 2.21 3drbB1 ARG 236 HB3 -0.30 0.10 0.05 -0.04 1.80 1.61 3drbB1 ARG 236 HG2 0.21 -0.13 -0.20 -0.04 1.67 1.50 3drbB1 ARG 236 HG3 0.36 -0.04 -0.03 -0.04 1.67 1.91 3drbB1 ARG 236 HD2 -0.02 0.10 -0.08 -0.04 3.22 3.17 3drbB1 ARG 236 HD3 0.01 0.10 0.16 -0.04 3.22 3.44 3drbB1 VAL 237 H -0.06 0.45 0.20 -0.55 8.24 8.27 3drbB1 VAL 237 HA -0.16 0.16 0.90 -0.75 4.13 4.29 3drbB1 VAL 237 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 3drbB1 VAL 237 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.73 3drbB1 VAL 237 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.66 3drbB1 ILE 238 H -0.25 0.71 0.45 -0.55 8.25 8.62 3drbB1 ILE 238 HA 0.04 0.28 1.26 -0.75 4.18 5.01 3drbB1 ILE 238 HB -0.18 -0.04 0.06 -0.04 1.89 1.70 3drbB1 ILE 238 HG12 -0.38 0.01 -0.21 -0.04 1.49 0.87 3drbB1 ILE 238 HG13 -0.45 -0.08 -0.61 -0.04 1.21 0.03 3drbB1 ILE 238 HG23 -0.06 0.01 -0.26 -0.04 0.93 0.57 3drbB1 ILE 238 HD13 -1.24 -0.01 -0.12 -0.04 0.88 -0.53 3drbB1 SER 239 H 0.14 0.71 0.41 -0.55 8.46 9.18 3drbB1 SER 239 HA 0.32 0.31 1.05 -0.75 4.49 5.42 3drbB1 SER 239 HB2 0.56 -0.09 0.03 -0.04 3.95 4.41 3drbB1 SER 239 HB3 0.28 -0.08 0.21 -0.04 3.93 4.30 3drbB1 MET 240 H 0.16 0.57 0.28 -0.55 8.47 8.93 3drbB1 MET 240 HA 0.06 0.21 0.80 -0.75 4.52 4.84 3drbB1 MET 240 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 3drbB1 MET 240 HB3 0.03 -0.03 -0.12 -0.04 2.03 1.87 3drbB1 MET 240 HG2 0.16 -0.11 -0.20 -0.04 2.63 2.44 3drbB1 MET 240 HG3 0.24 0.08 -0.18 -0.04 2.56 2.66 3drbB1 MET 240 HE3 -0.08 0.02 -0.16 -0.04 2.10 1.84 3drbB1 GLN 241 H 0.04 0.59 0.39 -0.55 8.47 8.95 3drbB1 GLN 241 HA 0.10 0.11 0.53 -0.75 4.36 4.35 3drbB1 GLN 241 HB2 0.06 -0.04 0.18 -0.04 2.15 2.31 3drbB1 GLN 241 HB3 0.08 0.12 -0.03 -0.04 2.02 2.15 3drbB1 GLN 241 HG2 0.06 -0.06 -0.13 -0.04 2.40 2.23 3drbB1 GLN 241 HG3 0.05 0.14 -0.28 -0.04 2.39 2.26 3drbB1 GLN 241 HE21 0.04 -0.08 -0.01 -0.04 6.97 6.88 3drbB1 GLN 241 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 3drbB1 LYS 242 H 0.06 0.10 0.21 -0.55 8.42 8.23 3drbB1 LYS 242 HA 0.03 0.19 0.78 -0.75 4.32 4.56 3drbB1 LYS 242 HB2 0.04 -0.08 0.15 -0.04 1.87 1.94 3drbB1 LYS 242 HB3 0.03 0.07 0.18 -0.04 1.79 2.03 3drbB1 LYS 242 HG2 0.07 -0.04 0.12 -0.04 1.46 1.56 3drbB1 LYS 242 HG3 0.05 -0.03 0.09 -0.04 1.46 1.52 3drbB1 LYS 242 HD2 0.04 0.03 0.11 -0.04 1.69 1.82 3drbB1 LYS 242 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 3drbB1 LYS 242 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 3drbB1 LYS 242 HE3 0.04 0.04 -0.01 -0.04 2.99 3.01 3drbB1 GLY 243 H 0.03 0.65 0.03 -0.55 8.43 8.58 3drbB1 GLY 243 HA2 0.03 0.14 0.32 -0.51 4.01 3.99 3drbB1 GLY 243 HA3 0.03 0.06 0.70 -0.51 4.01 4.28 3drbB1 GLY 244 H 0.03 0.15 0.03 -0.55 8.43 8.09 3drbB1 GLY 244 HA2 0.03 0.24 0.70 -0.51 4.01 4.46 3drbB1 GLY 244 HA3 0.03 0.12 0.25 -0.51 4.01 3.90 3drbB1 ASN 245 H 0.03 0.28 -0.31 -0.55 8.53 7.99 3drbB1 ASN 245 HA 0.03 0.06 0.48 -0.75 4.76 4.58 3drbB1 ASN 245 HB2 0.03 0.08 0.07 -0.04 2.88 3.02 3drbB1 ASN 245 HB3 0.04 0.05 0.16 -0.04 2.79 3.00 3drbB1 ASN 245 HD21 0.03 -0.02 0.06 -0.04 7.03 7.06 3drbB1 ASN 245 HD22 0.03 0.06 0.07 -0.04 7.74 7.86 3drbB1 MET 246 H 0.02 0.41 -0.16 -0.55 8.47 8.20 3drbB1 MET 246 HA 0.03 0.05 0.29 -0.75 4.52 4.14 3drbB1 MET 246 HB2 -0.00 0.01 0.06 -0.04 2.15 2.17 3drbB1 MET 246 HB3 0.00 0.15 0.18 -0.04 2.03 2.32 3drbB1 MET 246 HG2 -0.06 0.03 -0.03 -0.04 2.63 2.53 3drbB1 MET 246 HG3 -0.03 -0.04 -0.19 -0.04 2.56 2.26 3drbB1 MET 246 HE3 -0.04 0.04 0.00 -0.04 2.10 2.05 3drbB1 LYS 247 H 0.05 0.49 -0.10 -0.55 8.42 8.30 3drbB1 LYS 247 HA 0.14 0.07 0.30 -0.75 4.32 4.07 3drbB1 LYS 247 HB2 0.06 0.21 -0.19 -0.04 1.87 1.90 3drbB1 LYS 247 HB3 0.06 -0.11 -0.06 -0.04 1.79 1.64 3drbB1 LYS 247 HG2 0.08 -0.06 -0.30 -0.04 1.46 1.14 3drbB1 LYS 247 HG3 0.11 0.04 -0.04 -0.04 1.46 1.53 3drbB1 LYS 247 HD2 0.05 0.14 -0.05 -0.04 1.69 1.78 3drbB1 LYS 247 HD3 0.04 -0.07 -0.08 -0.04 1.68 1.53 3drbB1 LYS 247 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 3drbB1 LYS 247 HE3 0.05 -0.05 -0.09 -0.04 2.99 2.85 3drbB1 GLU 248 H 0.06 0.17 -0.27 -0.55 8.60 8.01 3drbB1 GLU 248 HA 0.06 0.02 0.43 -0.75 4.29 4.05 3drbB1 GLU 248 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 3drbB1 GLU 248 HB3 0.05 0.17 0.11 -0.04 1.99 2.29 3drbB1 GLU 248 HG2 0.05 0.04 -0.21 -0.04 2.34 2.17 3drbB1 GLU 248 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 3drbB1 VAL 249 H 0.08 0.42 -0.16 -0.55 8.24 8.03 3drbB1 VAL 249 HA 0.11 0.05 0.31 -0.75 4.13 3.84 3drbB1 VAL 249 HB 0.08 0.07 0.06 -0.04 2.12 2.30 3drbB1 VAL 249 HG13 0.09 -0.03 -0.35 -0.04 0.97 0.64 3drbB1 VAL 249 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 3drbB1 PHE 250 H 0.23 0.70 -0.14 -0.55 8.34 8.58 3drbB1 PHE 250 HA 0.09 0.02 0.38 -0.75 4.62 4.35 3drbB1 PHE 250 HB2 -0.00 0.04 0.05 -0.04 3.15 3.20 3drbB1 PHE 250 HB3 0.04 0.10 0.07 -0.04 3.06 3.23 3drbB1 PHE 250 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 3drbB1 PHE 250 HE2 0.09 0.01 -0.17 -0.04 7.38 7.27 3drbB1 PHE 250 HZ 0.11 -0.03 -0.18 -0.04 7.32 7.18 3drbB1 THR 251 H 0.11 0.53 -0.21 -0.55 8.28 8.16 3drbB1 THR 251 HA -0.14 -0.03 0.47 -0.75 4.39 3.92 3drbB1 THR 251 HB 0.02 0.12 0.19 -0.04 4.32 4.61 3drbB1 THR 251 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 3drbB1 ARG 252 H 0.04 0.61 -0.08 -0.55 8.46 8.48 3drbB1 ARG 252 HA -0.09 -0.04 0.41 -0.75 4.34 3.87 3drbB1 ARG 252 HB2 0.02 -0.01 0.11 -0.04 1.90 1.98 3drbB1 ARG 252 HB3 0.09 0.19 0.15 -0.04 1.80 2.19 3drbB1 ARG 252 HG2 -0.08 0.02 -0.14 -0.04 1.67 1.42 3drbB1 ARG 252 HG3 -0.12 -0.10 0.03 -0.04 1.67 1.44 3drbB1 ARG 252 HD2 0.09 -0.06 -0.13 -0.04 3.22 3.08 3drbB1 ARG 252 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.13 3drbB1 PHE 253 H 0.19 0.49 -0.23 -0.55 8.34 8.23 3drbB1 PHE 253 HA 0.17 0.02 0.36 -0.75 4.62 4.42 3drbB1 PHE 253 HB2 0.14 0.09 0.10 -0.04 3.15 3.44 3drbB1 PHE 253 HB3 -0.02 0.14 0.20 -0.04 3.06 3.34 3drbB1 PHE 253 HD2 0.06 0.02 -0.11 -0.04 7.28 7.20 3drbB1 PHE 253 HE2 0.09 0.03 -0.15 -0.04 7.38 7.32 3drbB1 PHE 253 HZ 0.04 0.04 -0.21 -0.04 7.32 7.14 3drbB1 CYS 254 H -0.12 0.63 -0.03 -0.55 8.50 8.43 3drbB1 CYS 254 HA -0.29 -0.03 0.41 -0.75 4.58 3.92 3drbB1 CYS 254 HB2 -0.25 0.06 0.19 -0.04 2.97 2.93 3drbB1 CYS 254 HB3 -0.18 0.08 0.12 -0.04 2.97 2.95 3drbB1 THR 255 H -0.16 0.56 -0.15 -0.55 8.28 7.97 3drbB1 THR 255 HA -0.12 -0.01 0.44 -0.75 4.39 3.94 3drbB1 THR 255 HB -0.18 0.11 0.19 -0.04 4.32 4.41 3drbB1 THR 255 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.95 3drbB1 GLY 256 H -0.37 0.69 -0.01 -0.55 8.43 8.20 3drbB1 GLY 256 HA2 -0.28 -0.01 0.42 -0.51 4.01 3.63 3drbB1 GLY 256 HA3 -0.87 0.11 0.31 -0.51 4.01 3.05 3drbB1 LEU 257 H -0.25 0.69 -0.15 -0.55 8.37 8.12 3drbB1 LEU 257 HA -0.04 -0.00 0.39 -0.75 4.35 3.94 3drbB1 LEU 257 HB2 -0.66 0.12 0.06 -0.04 1.64 1.12 3drbB1 LEU 257 HB3 -0.34 0.06 0.12 -0.04 1.64 1.44 3drbB1 LEU 257 HG -0.15 -0.05 -0.14 -0.04 1.64 1.26 3drbB1 LEU 257 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 3drbB1 LEU 257 HD23 -0.38 -0.00 -0.07 -0.04 0.89 0.39 3drbB1 THR 258 H -0.12 0.63 -0.12 -0.55 8.28 8.12 3drbB1 THR 258 HA -0.02 -0.01 0.45 -0.75 4.39 4.05 3drbB1 THR 258 HB -0.04 -0.08 0.05 -0.04 4.32 4.20 3drbB1 THR 258 HG23 -0.07 0.10 0.10 -0.04 1.22 1.32 3drbB1 GLN 259 H -0.07 0.56 -0.10 -0.55 8.47 8.32 3drbB1 GLN 259 HA -0.03 0.00 0.45 -0.75 4.36 4.03 3drbB1 GLN 259 HB2 -0.06 0.11 0.16 -0.04 2.15 2.31 3drbB1 GLN 259 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.91 3drbB1 GLN 259 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.29 3drbB1 GLN 259 HG3 -0.07 0.18 0.08 -0.04 2.39 2.54 3drbB1 GLN 259 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.85 3drbB1 GLN 259 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.62 3drbB1 ILE 260 H 0.02 0.59 -0.22 -0.55 8.25 8.10 3drbB1 ILE 260 HA 0.02 0.04 0.38 -0.75 4.18 3.87 3drbB1 ILE 260 HB 0.14 0.11 0.14 -0.04 1.89 2.24 3drbB1 ILE 260 HG12 -0.04 -0.04 -0.05 -0.04 1.49 1.33 3drbB1 ILE 260 HG13 0.08 0.19 0.05 -0.04 1.21 1.48 3drbB1 ILE 260 HG23 0.40 -0.03 -0.21 -0.04 0.93 1.05 3drbB1 ILE 260 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 3drbB1 GLU 261 H 0.13 0.55 -0.11 -0.55 8.60 8.63 3drbB1 GLU 261 HA -0.11 -0.01 0.36 -0.75 4.29 3.77 3drbB1 GLU 261 HB2 0.22 0.06 0.12 -0.04 2.09 2.45 3drbB1 GLU 261 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 3drbB1 GLU 261 HG2 -0.18 -0.00 -0.09 -0.04 2.34 2.03 3drbB1 GLU 261 HG3 -0.62 -0.07 0.05 -0.04 2.34 1.66 3drbB1 THR 262 H 0.00 0.51 -0.27 -0.55 8.28 7.97 3drbB1 THR 262 HA -0.04 -0.03 0.39 -0.75 4.39 3.96 3drbB1 THR 262 HB -0.03 0.17 0.22 -0.04 4.32 4.65 3drbB1 THR 262 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.97 3drbB1 LEU 263 H -0.03 0.58 -0.14 -0.55 8.37 8.25 3drbB1 LEU 263 HA -0.08 -0.01 0.41 -0.75 4.35 3.92 3drbB1 LEU 263 HB2 -0.15 0.10 0.16 -0.04 1.64 1.71 3drbB1 LEU 263 HB3 -0.22 -0.04 0.04 -0.04 1.64 1.38 3drbB1 LEU 263 HG -0.07 0.16 0.08 -0.04 1.64 1.77 3drbB1 LEU 263 HD13 -0.12 0.07 -0.09 -0.04 0.93 0.76 3drbB1 LEU 263 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 3drbB1 PHE 264 H 0.08 0.53 -0.17 -0.55 8.34 8.24 3drbB1 PHE 264 HA 0.01 0.01 0.40 -0.75 4.62 4.28 3drbB1 PHE 264 HB2 -0.28 0.09 0.12 -0.04 3.15 3.04 3drbB1 PHE 264 HB3 -0.14 -0.00 -0.16 -0.04 3.06 2.72 3drbB1 PHE 264 HD2 0.03 0.10 -0.13 -0.04 7.28 7.24 3drbB1 PHE 264 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.12 3drbB1 PHE 264 HZ -0.03 -0.04 -0.14 -0.04 7.32 7.07 3drbB1 LYS 265 H 0.01 0.64 -0.06 -0.55 8.42 8.45 3drbB1 LYS 265 HA -0.00 0.11 0.49 -0.75 4.32 4.16 3drbB1 LYS 265 HB2 -0.04 0.14 0.19 -0.04 1.87 2.11 3drbB1 LYS 265 HB3 -0.04 -0.09 0.03 -0.04 1.79 1.65 3drbB1 LYS 265 HG2 -0.08 -0.01 0.08 -0.04 1.46 1.40 3drbB1 LYS 265 HG3 -0.12 0.17 0.07 -0.04 1.46 1.54 3drbB1 LYS 265 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 3drbB1 LYS 265 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.55 3drbB1 LYS 265 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 3drbB1 LYS 265 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.78 3drbB1 SER 266 H -0.02 0.50 -0.26 -0.55 8.46 8.13 3drbB1 SER 266 HA -0.03 -0.03 0.40 -0.75 4.49 4.08 3drbB1 SER 266 HB2 -0.03 -0.10 0.09 -0.04 3.95 3.87 3drbB1 SER 266 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 3drbB1 LYS 267 H 0.03 0.39 -0.39 -0.55 8.42 7.90 3drbB1 LYS 267 HA -0.01 0.08 0.65 -0.75 4.32 4.29 3drbB1 LYS 267 HB2 0.25 0.11 0.10 -0.04 1.87 2.29 3drbB1 LYS 267 HB3 0.23 -0.08 0.14 -0.04 1.79 2.04 3drbB1 LYS 267 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.40 3drbB1 LYS 267 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 3drbB1 LYS 267 HD2 0.05 -0.05 0.00 -0.04 1.69 1.64 3drbB1 LYS 267 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3drbB1 LYS 267 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.85 3drbB1 LYS 267 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 3drbB1 ASP 268 H -0.03 0.53 -0.55 -0.55 8.40 7.80 3drbB1 ASP 268 HA -0.08 0.05 0.31 -0.75 4.63 4.17 3drbB1 ASP 268 HB2 -0.23 0.21 -0.01 -0.04 2.71 2.64 3drbB1 ASP 268 HB3 -0.16 -0.11 0.21 -0.04 2.70 2.60 3drbB1 TYR 269 H 0.11 0.49 -0.04 -0.55 8.29 8.30 3drbB1 TYR 269 HA 0.06 0.13 0.82 -0.75 4.56 4.82 3drbB1 TYR 269 HB2 0.25 0.07 -0.04 -0.04 3.06 3.30 3drbB1 TYR 269 HB3 0.18 -0.08 -0.06 -0.04 2.98 2.97 3drbB1 TYR 269 HD2 0.13 0.00 -0.04 -0.04 7.15 7.20 3drbB1 TYR 269 HE2 0.10 -0.04 -0.02 -0.04 6.85 6.85 3drbB1 GLU 270 H 0.16 0.21 0.16 -0.55 8.60 8.58 3drbB1 GLU 270 HA -0.15 0.20 0.84 -0.75 4.29 4.42 3drbB1 GLU 270 HB2 0.04 0.08 0.05 -0.04 2.09 2.23 3drbB1 GLU 270 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.93 3drbB1 GLU 270 HG2 0.05 0.01 -0.06 -0.04 2.34 2.30 3drbB1 GLU 270 HG3 0.09 -0.07 -0.05 -0.04 2.34 2.27 3drbB1 PHE 271 H -0.08 0.14 0.14 -0.55 8.34 7.98 3drbB1 PHE 271 HA 0.04 0.28 0.81 -0.75 4.62 4.99 3drbB1 PHE 271 HB2 0.23 -0.02 0.05 -0.04 3.15 3.36 3drbB1 PHE 271 HB3 0.16 0.03 0.13 -0.04 3.06 3.34 3drbB1 PHE 271 HD2 -0.12 0.04 -0.12 -0.04 7.28 7.03 3drbB1 PHE 271 HE2 -0.59 0.02 -0.12 -0.04 7.38 6.64 3drbB1 PHE 271 HZ -0.09 0.02 -0.22 -0.04 7.32 6.98 3drbB1 MET 272 H 0.26 0.44 0.28 -0.55 8.47 8.91 3drbB1 MET 272 HA 0.20 0.04 0.54 -0.75 4.52 4.54 3drbB1 MET 272 HB2 0.13 0.06 0.20 -0.04 2.15 2.49 3drbB1 MET 272 HB3 0.10 -0.02 0.03 -0.04 2.03 2.10 3drbB1 MET 272 HG2 0.14 -0.05 -0.02 -0.04 2.63 2.66 3drbB1 MET 272 HG3 0.16 0.06 -0.32 -0.04 2.56 2.42 3drbB1 MET 272 HE3 0.15 -0.03 -0.04 -0.04 2.10 2.13 3drbB1 TRP 273 H 0.24 0.26 0.24 -0.55 7.97 8.16 3drbB1 TRP 273 HA -0.09 0.29 0.57 -0.75 4.62 4.64 3drbB1 TRP 273 HB2 -0.09 0.08 -0.28 -0.04 3.23 2.91 3drbB1 TRP 273 HB3 -0.01 0.02 -0.14 -0.04 3.23 3.05 3drbB1 TRP 273 HD1 -1.52 0.01 -0.26 -0.04 7.22 5.40 3drbB1 TRP 273 HE1 -0.25 -0.02 -0.11 -0.04 10.20 9.78 3drbB1 TRP 273 HE3 -0.03 0.01 -0.37 -0.04 7.59 7.15 3drbB1 TRP 273 HZ2 -0.06 0.05 -0.08 -0.04 7.44 7.31 3drbB1 TRP 273 HZ3 -0.02 0.00 -0.07 -0.04 7.13 7.00 3drbB1 TRP 273 HH2 -0.02 0.01 -0.05 -0.04 7.19 7.09 3drbB1 ASN 274 H -1.23 0.60 0.24 -0.55 8.53 7.60 3drbB1 ASN 274 HA -0.75 0.18 0.53 -0.75 4.76 3.97 3drbB1 ASN 274 HB2 -0.25 0.06 0.18 -0.04 2.88 2.82 3drbB1 ASN 274 HB3 -0.21 0.07 -0.09 -0.04 2.79 2.52 3drbB1 ASN 274 HD21 -0.16 0.03 -0.06 -0.04 7.03 6.80 3drbB1 ASN 274 HD22 -0.14 0.04 -0.10 -0.04 7.74 7.50 3drbB1 PRO 275 HA -0.44 0.12 0.49 -0.51 4.44 4.10 3drbB1 PRO 275 HB2 -0.09 0.06 0.04 -0.04 2.28 2.26 3drbB1 PRO 275 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 3drbB1 PRO 275 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 3drbB1 PRO 275 HG3 0.12 0.05 0.08 -0.04 2.03 2.25 3drbB1 PRO 275 HD2 -0.24 0.11 0.22 -0.04 3.68 3.72 3drbB1 PRO 275 HD3 -0.40 0.16 0.22 -0.04 3.65 3.59 3drbB1 HIS 276 H -0.20 -0.00 -0.28 -0.55 8.41 7.38 3drbB1 HIS 276 HA -0.03 0.27 0.84 -0.75 4.63 4.95 3drbB1 HIS 276 HB2 -0.09 0.04 0.05 -0.04 3.26 3.23 3drbB1 HIS 276 HB3 -0.13 -0.15 0.08 -0.04 3.20 2.95 3drbB1 HIS 276 HD2 -0.04 -0.11 -0.09 -0.04 6.97 6.68 3drbB1 HIS 276 HE1 -0.12 0.24 -0.06 -0.04 7.75 7.76 3drbB1 LEU 277 H -0.32 0.01 -0.03 -0.55 8.37 7.47 3drbB1 LEU 277 HA -0.53 0.24 0.71 -0.75 4.35 4.02 3drbB1 LEU 277 HB2 -0.36 -0.07 -0.01 -0.04 1.64 1.17 3drbB1 LEU 277 HB3 -0.47 0.00 -0.09 -0.04 1.64 1.04 3drbB1 LEU 277 HG -0.56 0.00 -0.05 -0.04 1.64 0.99 3drbB1 LEU 277 HD13 -0.45 0.02 -0.21 -0.04 0.93 0.26 3drbB1 LEU 277 HD23 -0.29 -0.01 -0.08 -0.04 0.89 0.46 3drbB1 GLY 278 H -0.52 0.25 -0.20 -0.55 8.43 7.42 3drbB1 GLY 278 HA2 -0.38 0.05 0.29 -0.51 4.01 3.46 3drbB1 GLY 278 HA3 -0.28 0.03 0.53 -0.51 4.01 3.79 3drbB1 TYR 279 H 0.06 0.67 0.32 -0.55 8.29 8.79 3drbB1 TYR 279 HA 0.17 0.13 0.70 -0.75 4.56 4.80 3drbB1 TYR 279 HB2 0.03 0.13 0.06 -0.04 3.06 3.24 3drbB1 TYR 279 HB3 0.02 0.00 0.01 -0.04 2.98 2.97 3drbB1 TYR 279 HD2 0.22 0.17 0.09 -0.04 7.15 7.60 3drbB1 TYR 279 HE2 0.20 -0.07 -0.03 -0.04 6.85 6.91 3drbB1 ILE 280 H 0.11 0.37 0.05 -0.55 8.25 8.23 3drbB1 ILE 280 HA -0.17 0.12 0.53 -0.75 4.18 3.90 3drbB1 ILE 280 HB 0.04 -0.10 0.00 -0.04 1.89 1.79 3drbB1 ILE 280 HG12 -0.07 0.05 -0.27 -0.04 1.49 1.16 3drbB1 ILE 280 HG13 -0.04 -0.07 -0.12 -0.04 1.21 0.94 3drbB1 ILE 280 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.73 3drbB1 ILE 280 HD13 -0.35 0.02 -0.26 -0.04 0.88 0.25 3drbB1 LEU 281 H -0.05 0.25 0.03 -0.55 8.37 8.05 3drbB1 LEU 281 HA -0.03 0.09 0.65 -0.75 4.35 4.30 3drbB1 LEU 281 HB2 -0.01 0.10 -0.24 -0.04 1.64 1.45 3drbB1 LEU 281 HB3 -0.00 -0.14 -0.01 -0.04 1.64 1.44 3drbB1 LEU 281 HG -0.01 0.04 -0.79 -0.04 1.64 0.84 3drbB1 LEU 281 HD13 -0.02 0.16 -0.04 -0.04 0.93 0.99 3drbB1 LEU 281 HD23 -0.07 0.02 -0.36 -0.04 0.89 0.45 3drbB1 THR 282 H -0.01 0.16 0.08 -0.55 8.28 7.97 3drbB1 THR 282 HA -0.00 0.04 0.38 -0.75 4.39 4.05 3drbB1 THR 282 HB 0.03 -0.03 0.15 -0.04 4.32 4.44 3drbB1 THR 282 HG23 0.04 0.04 -0.06 -0.04 1.22 1.19 3drbB1 CYS 283 H 0.05 0.09 -0.11 -0.55 8.50 7.99 3drbB1 CYS 283 HA 0.11 0.30 0.88 -0.75 4.58 5.11 3drbB1 CYS 283 HB2 0.07 0.04 0.03 -0.04 2.97 3.07 3drbB1 CYS 283 HB3 0.06 -0.00 0.07 -0.04 2.97 3.05 3drbB1 PRO 284 HA 0.10 0.08 0.30 -0.51 4.44 4.41 3drbB1 PRO 284 HB2 0.18 0.02 -0.06 -0.04 2.28 2.38 3drbB1 PRO 284 HB3 0.24 0.06 0.00 -0.04 2.02 2.28 3drbB1 PRO 284 HG2 0.43 0.05 -0.08 -0.04 2.03 2.38 3drbB1 PRO 284 HG3 0.22 0.02 -0.05 -0.04 2.03 2.19 3drbB1 PRO 284 HD2 0.17 0.09 0.22 -0.04 3.68 4.12 3drbB1 PRO 284 HD3 0.17 0.27 0.32 -0.04 3.65 4.37 3drbB1 SER 285 H 0.09 0.00 -0.48 -0.55 8.46 7.52 3drbB1 SER 285 HA 0.06 0.15 0.38 -0.75 4.49 4.33 3drbB1 SER 285 HB2 -0.04 0.15 0.06 -0.04 3.95 4.07 3drbB1 SER 285 HB3 0.01 -0.09 0.03 -0.04 3.93 3.84 3drbB1 ASN 286 H 0.05 0.54 -0.36 -0.55 8.53 8.21 3drbB1 ASN 286 HA 0.03 0.25 0.80 -0.75 4.76 5.09 3drbB1 ASN 286 HB2 0.02 -0.03 0.01 -0.04 2.88 2.84 3drbB1 ASN 286 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 3drbB1 ASN 286 HD21 0.04 0.01 -0.11 -0.04 7.03 6.94 3drbB1 ASN 286 HD22 0.04 -0.13 -0.06 -0.04 7.74 7.56 3drbB1 LEU 287 H -0.06 0.27 -0.40 -0.55 8.37 7.64 3drbB1 LEU 287 HA -0.18 0.24 0.46 -0.75 4.35 4.11 3drbB1 LEU 287 HB2 -0.41 0.06 0.02 -0.04 1.64 1.26 3drbB1 LEU 287 HB3 -0.45 0.09 0.13 -0.04 1.64 1.37 3drbB1 LEU 287 HG -0.19 -0.05 -0.04 -0.04 1.64 1.32 3drbB1 LEU 287 HD13 -0.49 -0.00 -0.01 -0.04 0.93 0.40 3drbB1 LEU 287 HD23 -0.52 0.01 -0.03 -0.04 0.89 0.32 3drbB1 GLY 288 H -0.38 0.69 0.23 -0.55 8.43 8.42 3drbB1 GLY 288 HA2 -0.91 -0.06 0.28 -0.51 4.01 2.81 3drbB1 GLY 288 HA3 -0.81 0.06 0.54 -0.51 4.01 3.29 3drbB1 THR 289 H -0.14 0.75 0.43 -0.55 8.28 8.77 3drbB1 THR 289 HA 0.32 0.04 0.77 -0.75 4.39 4.77 3drbB1 THR 289 HB 0.20 -0.09 0.14 -0.04 4.32 4.52 3drbB1 THR 289 HG23 0.35 -0.02 0.06 -0.04 1.22 1.57 3drbB1 GLY 290 H -0.03 0.42 -0.15 -0.55 8.43 8.13 3drbB1 GLY 290 HA2 0.00 0.06 0.23 -0.51 4.01 3.78 3drbB1 GLY 290 HA3 0.01 -0.01 0.39 -0.51 4.01 3.90 3drbB1 LEU 291 H 0.04 -0.06 -0.46 -0.55 8.37 7.35 3drbB1 LEU 291 HA -0.00 0.46 1.01 -0.75 4.35 5.06 3drbB1 LEU 291 HB2 0.10 0.02 -0.02 -0.04 1.64 1.71 3drbB1 LEU 291 HB3 0.04 -0.06 0.09 -0.04 1.64 1.66 3drbB1 LEU 291 HG -0.18 0.11 -0.06 -0.04 1.64 1.47 3drbB1 LEU 291 HD13 0.07 -0.04 -0.01 -0.04 0.93 0.90 3drbB1 LEU 291 HD23 -0.11 -0.02 -0.26 -0.04 0.89 0.45 3drbB1 ARG 292 H -0.08 0.63 0.27 -0.55 8.46 8.73 3drbB1 ARG 292 HA -0.06 0.24 0.90 -0.75 4.34 4.66 3drbB1 ARG 292 HB2 -0.03 0.03 -0.17 -0.04 1.90 1.69 3drbB1 ARG 292 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.72 3drbB1 ARG 292 HG2 -0.04 -0.05 -0.27 -0.04 1.67 1.27 3drbB1 ARG 292 HG3 -0.04 0.20 -0.05 -0.04 1.67 1.75 3drbB1 ARG 292 HD2 -0.01 0.03 -0.16 -0.04 3.22 3.04 3drbB1 ARG 292 HD3 -0.00 -0.02 -0.14 -0.04 3.22 3.02 3drbB1 ALA 293 H -0.10 0.20 0.15 -0.55 8.40 8.10 3drbB1 ALA 293 HA -0.13 0.32 1.16 -0.75 4.34 4.94 3drbB1 ALA 293 HB3 -0.17 -0.02 0.12 -0.04 1.41 1.30 3drbB1 GLY 294 H -0.07 0.71 0.46 -0.55 8.43 8.98 3drbB1 GLY 294 HA2 -0.04 0.06 0.71 -0.51 4.01 4.23 3drbB1 GLY 294 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 3drbB1 VAL 295 H 0.02 0.55 0.40 -0.55 8.24 8.66 3drbB1 VAL 295 HA -0.02 0.28 1.09 -0.75 4.13 4.73 3drbB1 VAL 295 HB 0.04 0.05 0.07 -0.04 2.12 2.24 3drbB1 VAL 295 HG13 0.00 -0.04 -0.16 -0.04 0.97 0.73 3drbB1 VAL 295 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.85 3drbB1 HIS 296 H 0.06 0.40 0.29 -0.55 8.41 8.62 3drbB1 HIS 296 HA -0.02 0.26 0.76 -0.75 4.63 4.88 3drbB1 HIS 296 HB2 -0.06 -0.07 0.21 -0.04 3.26 3.30 3drbB1 HIS 296 HB3 -0.06 -0.02 0.02 -0.04 3.20 3.10 3drbB1 HIS 296 HD2 -0.07 -0.00 -0.18 -0.04 6.97 6.66 3drbB1 HIS 296 HE1 -1.14 0.10 -0.02 -0.04 7.75 6.63 3drbB1 ILE 297 H 0.12 0.84 0.32 -0.55 8.25 8.98 3drbB1 ILE 297 HA 0.11 0.29 1.08 -0.75 4.18 4.91 3drbB1 ILE 297 HB 0.10 -0.05 -0.16 -0.04 1.89 1.74 3drbB1 ILE 297 HG12 0.07 -0.04 -0.17 -0.04 1.49 1.30 3drbB1 ILE 297 HG13 0.14 0.09 -0.32 -0.04 1.21 1.07 3drbB1 ILE 297 HG23 0.17 0.03 -0.00 -0.04 0.93 1.09 3drbB1 ILE 297 HD13 0.12 0.05 -0.35 -0.04 0.88 0.66 3drbB1 LYS 298 H 0.13 0.59 0.28 -0.55 8.42 8.88 3drbB1 LYS 298 HA 0.05 0.20 0.81 -0.75 4.32 4.63 3drbB1 LYS 298 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 3drbB1 LYS 298 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 3drbB1 LYS 298 HG2 0.08 0.25 0.31 -0.04 1.46 2.06 3drbB1 LYS 298 HG3 0.20 -0.11 0.36 -0.04 1.46 1.87 3drbB1 LYS 298 HD2 -0.13 0.46 0.27 -0.04 1.69 2.25 3drbB1 LYS 298 HD3 -0.03 -0.11 0.10 -0.04 1.68 1.60 3drbB1 LYS 298 HE2 -0.05 -0.06 0.04 -0.04 2.99 2.88 3drbB1 LYS 298 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 3drbB1 LEU 299 H 0.21 0.61 0.23 -0.55 8.37 8.87 3drbB1 LEU 299 HA 0.09 0.17 0.85 -0.75 4.35 4.71 3drbB1 LEU 299 HB2 0.06 0.02 0.15 -0.04 1.64 1.83 3drbB1 LEU 299 HB3 -0.12 -0.16 0.17 -0.04 1.64 1.50 3drbB1 LEU 299 HG 0.13 -0.01 -0.57 -0.04 1.64 1.15 3drbB1 LEU 299 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 3drbB1 LEU 299 HD23 -0.03 0.11 -0.07 -0.04 0.89 0.86 3drbB1 PRO 300 HA 0.09 0.06 0.46 -0.51 4.44 4.54 3drbB1 PRO 300 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 3drbB1 PRO 300 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 3drbB1 PRO 300 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 3drbB1 PRO 300 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 3drbB1 PRO 300 HD2 0.10 0.22 -0.06 -0.04 3.68 3.90 3drbB1 PRO 300 HD3 0.05 0.17 -0.03 -0.04 3.65 3.80 3drbB1 ASN 301 H 0.02 0.08 -0.23 -0.55 8.53 7.86 3drbB1 ASN 301 HA 0.01 0.24 0.84 -0.75 4.76 5.10 3drbB1 ASN 301 HB2 0.03 0.03 0.02 -0.04 2.88 2.92 3drbB1 ASN 301 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 3drbB1 ASN 301 HD21 0.03 0.23 0.14 -0.04 7.03 7.39 3drbB1 ASN 301 HD22 0.03 -0.03 0.04 -0.04 7.74 7.75 3drbB1 LEU 302 H -0.10 0.07 -0.01 -0.55 8.37 7.78 3drbB1 LEU 302 HA -0.17 0.08 0.44 -0.75 4.35 3.95 3drbB1 LEU 302 HB2 -0.25 -0.05 0.16 -0.04 1.64 1.46 3drbB1 LEU 302 HB3 -0.85 0.06 -0.06 -0.04 1.64 0.75 3drbB1 LEU 302 HG -0.14 0.09 -0.04 -0.04 1.64 1.52 3drbB1 LEU 302 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 3drbB1 LEU 302 HD23 -0.13 -0.01 -0.19 -0.04 0.89 0.53 3drbB1 GLY 303 H -0.31 0.54 -0.12 -0.55 8.43 8.00 3drbB1 GLY 303 HA2 -1.06 0.01 0.28 -0.51 4.01 2.73 3drbB1 GLY 303 HA3 -0.26 0.03 0.23 -0.51 4.01 3.50 3drbB1 LYS 304 H -0.10 0.10 -1.13 -0.55 8.42 6.73 3drbB1 LYS 304 HA 0.02 0.11 0.85 -0.75 4.32 4.54 3drbB1 LYS 304 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 3drbB1 LYS 304 HB3 0.00 0.09 0.13 -0.04 1.79 1.98 3drbB1 LYS 304 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 3drbB1 LYS 304 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3drbB1 LYS 304 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3drbB1 LYS 304 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 3drbB1 LYS 304 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3drbB1 LYS 304 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3drbB1 HIS 305 H 0.01 0.33 0.23 -0.55 8.41 8.43 3drbB1 HIS 305 HA -0.02 -0.04 0.39 -0.75 4.63 4.21 3drbB1 HIS 305 HB2 -0.06 -0.00 0.10 -0.04 3.26 3.26 3drbB1 HIS 305 HB3 -0.06 0.06 0.15 -0.04 3.20 3.30 3drbB1 HIS 305 HD2 -0.02 0.01 0.04 -0.04 6.97 6.95 3drbB1 HIS 305 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 3drbB1 GLU 306 H -0.68 0.06 0.18 -0.55 8.60 7.62 3drbB1 GLU 306 HA 0.06 0.11 0.53 -0.75 4.29 4.24 3drbB1 GLU 306 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 3drbB1 GLU 306 HB3 0.02 -0.04 0.11 -0.04 1.99 2.05 3drbB1 GLU 306 HG2 -0.08 0.04 0.07 -0.04 2.34 2.34 3drbB1 GLU 306 HG3 -0.29 -0.02 0.13 -0.04 2.34 2.12 3drbB1 LYS 307 H 0.08 0.16 0.17 -0.55 8.42 8.28 3drbB1 LYS 307 HA 0.05 -0.01 0.37 -0.75 4.32 3.98 3drbB1 LYS 307 HB2 0.03 -0.05 0.18 -0.04 1.87 1.99 3drbB1 LYS 307 HB3 0.05 0.04 0.05 -0.04 1.79 1.88 3drbB1 LYS 307 HG2 0.15 -0.05 -0.62 -0.04 1.46 0.89 3drbB1 LYS 307 HG3 0.09 0.10 -0.11 -0.04 1.46 1.50 3drbB1 LYS 307 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 3drbB1 LYS 307 HD3 0.05 -0.00 -0.07 -0.04 1.68 1.62 3drbB1 LYS 307 HE2 0.04 0.01 -0.06 -0.04 2.99 2.93 3drbB1 LYS 307 HE3 0.10 0.01 -0.09 -0.04 2.99 2.97 3drbB1 PHE 308 H 0.22 0.29 -0.48 -0.55 8.34 7.83 3drbB1 PHE 308 HA -0.06 0.09 0.47 -0.75 4.62 4.36 3drbB1 PHE 308 HB2 -0.03 0.27 -0.03 -0.04 3.15 3.32 3drbB1 PHE 308 HB3 -0.05 -0.01 -0.01 -0.04 3.06 2.94 3drbB1 PHE 308 HD2 -0.16 0.02 -0.08 -0.04 7.28 7.02 3drbB1 PHE 308 HE2 -0.36 -0.00 -0.11 -0.04 7.38 6.87 3drbB1 PHE 308 HZ -0.32 0.00 -0.13 -0.04 7.32 6.83 3drbB1 SER 309 H 0.03 0.11 -0.11 -0.55 8.46 7.94 3drbB1 SER 309 HA -0.28 0.13 0.35 -0.75 4.49 3.93 3drbB1 SER 309 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 3drbB1 SER 309 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.82 3drbB1 GLU 310 H -0.05 0.07 -0.69 -0.55 8.60 7.38 3drbB1 GLU 310 HA -0.06 0.14 0.63 -0.75 4.29 4.24 3drbB1 GLU 310 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 3drbB1 GLU 310 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.92 3drbB1 GLU 310 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 3drbB1 GLU 310 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 3drbB1 VAL 311 H -0.10 0.44 -0.03 -0.55 8.24 8.00 3drbB1 VAL 311 HA -0.07 0.04 0.44 -0.75 4.13 3.79 3drbB1 VAL 311 HB -0.11 0.10 0.14 -0.04 2.12 2.21 3drbB1 VAL 311 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.81 3drbB1 VAL 311 HG23 -0.02 0.09 0.09 -0.04 0.95 1.08 3drbB1 LEU 312 H -0.32 0.42 -0.28 -0.55 8.37 7.64 3drbB1 LEU 312 HA -0.19 0.04 0.37 -0.75 4.35 3.82 3drbB1 LEU 312 HB2 -0.34 0.08 -0.01 -0.04 1.64 1.33 3drbB1 LEU 312 HB3 -0.24 0.09 -0.22 -0.04 1.64 1.22 3drbB1 LEU 312 HG -1.13 0.15 -0.05 -0.04 1.64 0.57 3drbB1 LEU 312 HD13 -0.58 -0.02 -0.20 -0.04 0.93 0.09 3drbB1 LEU 312 HD23 -0.25 -0.02 -0.15 -0.04 0.89 0.43 3drbB1 LYS 313 H -0.14 0.19 -0.37 -0.55 8.42 7.55 3drbB1 LYS 313 HA -0.08 0.10 0.50 -0.75 4.32 4.08 3drbB1 LYS 313 HB2 -0.07 0.13 0.21 -0.04 1.87 2.10 3drbB1 LYS 313 HB3 -0.06 0.04 0.21 -0.04 1.79 1.94 3drbB1 LYS 313 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 3drbB1 LYS 313 HG3 -0.03 0.00 0.08 -0.04 1.46 1.47 3drbB1 LYS 313 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 3drbB1 LYS 313 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 3drbB1 LYS 313 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3drbB1 LYS 313 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3drbB1 ARG 314 H -0.07 0.56 -0.17 -0.55 8.46 8.23 3drbB1 ARG 314 HA -0.03 0.02 0.42 -0.75 4.34 3.99 3drbB1 ARG 314 HB2 -0.05 0.14 0.13 -0.04 1.90 2.08 3drbB1 ARG 314 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.71 3drbB1 ARG 314 HG2 -0.04 0.45 0.11 -0.04 1.67 2.15 3drbB1 ARG 314 HG3 -0.03 -0.09 -0.01 -0.04 1.67 1.51 3drbB1 ARG 314 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 3drbB1 ARG 314 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 3drbB1 LEU 315 H -0.08 0.28 -0.45 -0.55 8.37 7.57 3drbB1 LEU 315 HA -0.06 0.14 0.75 -0.75 4.35 4.42 3drbB1 LEU 315 HB2 -0.08 0.06 0.12 -0.04 1.64 1.69 3drbB1 LEU 315 HB3 -0.07 -0.04 0.18 -0.04 1.64 1.67 3drbB1 LEU 315 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 3drbB1 LEU 315 HD13 -0.05 0.09 -0.13 -0.04 0.93 0.80 3drbB1 LEU 315 HD23 -0.05 -0.05 0.06 -0.04 0.89 0.81 3drbB1 ARG 316 H -0.07 0.42 -0.54 -0.55 8.46 7.72 3drbB1 ARG 316 HA -0.07 0.07 0.36 -0.75 4.34 3.95 3drbB1 ARG 316 HB2 -0.16 0.11 -0.13 -0.04 1.90 1.68 3drbB1 ARG 316 HB3 -0.16 -0.16 0.26 -0.04 1.80 1.70 3drbB1 ARG 316 HG2 -0.05 0.01 0.05 -0.04 1.67 1.65 3drbB1 ARG 316 HG3 -0.05 0.10 -0.10 -0.04 1.67 1.57 3drbB1 ARG 316 HD2 -0.16 -0.02 -0.07 -0.04 3.22 2.94 3drbB1 ARG 316 HD3 -0.33 -0.07 -0.01 -0.04 3.22 2.77 3drbB1 LEU 317 H -0.10 0.81 -0.07 -0.55 8.37 8.46 3drbB1 LEU 317 HA -0.09 0.13 1.07 -0.75 4.35 4.71 3drbB1 LEU 317 HB2 -0.12 -0.10 0.02 -0.04 1.64 1.39 3drbB1 LEU 317 HB3 -0.09 -0.01 0.04 -0.04 1.64 1.54 3drbB1 LEU 317 HG -0.09 0.23 -0.24 -0.04 1.64 1.50 3drbB1 LEU 317 HD13 -0.07 -0.05 -0.07 -0.04 0.93 0.70 3drbB1 LEU 317 HD23 -0.08 -0.01 -0.24 -0.04 0.89 0.51 3drbB1 GLN 318 H -0.06 0.72 0.34 -0.55 8.47 8.93 3drbB1 GLN 318 HA -0.07 0.14 0.87 -0.75 4.36 4.53 3drbB1 GLN 318 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.09 3drbB1 GLN 318 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.88 3drbB1 GLN 318 HG2 -0.05 0.07 -0.50 -0.04 2.40 1.88 3drbB1 GLN 318 HG3 -0.03 -0.14 -0.15 -0.04 2.39 2.03 3drbB1 GLN 318 HE21 -0.02 -0.06 -0.09 -0.04 6.97 6.76 3drbB1 GLN 318 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 3drbB1 LYS 319 H -0.03 0.21 0.20 -0.55 8.42 8.24 3drbB1 LYS 319 HA 0.04 0.45 1.17 -0.75 4.32 5.22 3drbB1 LYS 319 HB2 0.12 -0.02 0.03 -0.04 1.87 1.96 3drbB1 LYS 319 HB3 -0.06 -0.04 -0.09 -0.04 1.79 1.56 3drbB1 LYS 319 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.45 3drbB1 LYS 319 HG3 0.08 0.04 -0.13 -0.04 1.46 1.40 3drbB1 LYS 319 HD2 0.14 -0.02 -0.07 -0.04 1.69 1.70 3drbB1 LYS 319 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3drbB1 LYS 319 HE2 0.14 0.01 -0.02 -0.04 2.99 3.07 3drbB1 LYS 319 HE3 0.04 -0.02 0.00 -0.04 2.99 2.98 3drbB1 ARG 320 H 0.09 0.53 0.37 -0.55 8.46 8.89 3drbB1 ARG 320 HA 0.00 0.18 0.74 -0.75 4.34 4.51 3drbB1 ARG 320 HB2 0.04 0.02 -0.11 -0.04 1.90 1.80 3drbB1 ARG 320 HB3 0.01 -0.09 -0.30 -0.04 1.80 1.39 3drbB1 ARG 320 HG2 0.03 0.11 -0.19 -0.04 1.67 1.57 3drbB1 ARG 320 HG3 0.02 0.01 -0.54 -0.04 1.67 1.12 3drbB1 ARG 320 HD2 0.03 0.03 -0.20 -0.04 3.22 3.05 3drbB1 ARG 320 HD3 0.04 -0.20 -0.12 -0.04 3.22 2.91 3drbB1 GLY 321 H -0.14 0.37 0.06 -0.55 8.43 8.18 3drbB1 GLY 321 HA2 -0.13 -0.02 0.08 -0.51 4.01 3.42 3drbB1 GLY 321 HA3 -0.19 0.12 -0.35 -0.51 4.01 3.08 3drbB1 THR 322 H -0.17 0.23 0.14 -0.55 8.28 7.93 3drbB1 THR 322 HA -0.44 0.12 0.33 -0.75 4.39 3.66 3drbB1 THR 322 HB -0.11 -0.01 0.05 -0.04 4.32 4.21 3drbB1 THR 322 HG23 -0.33 0.02 0.01 -0.04 1.22 0.87 3drbB1 GLY 323 H -0.05 0.07 -0.25 -0.55 8.43 7.65 3drbB1 GLY 323 HA2 0.12 0.24 0.57 -0.51 4.01 4.44 3drbB1 GLY 323 HA3 0.04 -0.04 0.22 -0.51 4.01 3.72 3drbB1 GLY 324 H 0.01 0.38 -0.78 -0.55 8.43 7.49 3drbB1 GLY 324 HA2 0.08 0.12 0.13 -0.51 4.01 3.83 3drbB1 GLY 324 HA3 0.10 0.17 0.81 -0.51 4.01 4.57 3drbB1 VAL 325 H 0.09 0.18 0.07 -0.55 8.24 8.03 3drbB1 VAL 325 HA 0.05 0.11 0.36 -0.75 4.13 3.89 3drbB1 VAL 325 HB 0.05 0.06 0.07 -0.04 2.12 2.26 3drbB1 VAL 325 HG13 0.11 -0.00 -0.04 -0.04 0.97 1.00 3drbB1 VAL 325 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 3drbB1 ASP 326 H 0.12 0.08 -0.36 -0.55 8.40 7.69 3drbB1 ASP 326 HA 0.36 0.17 0.68 -0.75 4.63 5.08 3drbB1 ASP 326 HB2 0.11 0.01 -0.02 -0.04 2.71 2.77 3drbB1 ASP 326 HB3 0.11 0.04 0.13 -0.04 2.70 2.94 3drbB1 THR 327 H -0.05 0.50 -0.46 -0.55 8.28 7.72 3drbB1 THR 327 HA 0.03 0.19 0.85 -0.75 4.39 4.70 3drbB1 THR 327 HB -0.04 0.00 0.06 -0.04 4.32 4.30 3drbB1 THR 327 HG23 0.03 0.00 -0.35 -0.04 1.22 0.86 3drbB1 ALA 328 H -0.09 0.12 0.12 -0.55 8.40 8.01 3drbB1 ALA 328 HA -0.50 0.21 0.74 -0.75 4.34 4.04 3drbB1 ALA 328 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 3drbB1 ALA 329 H -0.09 0.20 0.13 -0.55 8.40 8.09 3drbB1 ALA 329 HA -0.24 -0.06 0.71 -0.75 4.34 4.00 3drbB1 ALA 329 HB3 -0.47 0.04 -0.06 -0.04 1.41 0.89 3drbB1 VAL 330 H -0.22 0.27 0.28 -0.55 8.24 8.02 3drbB1 VAL 330 HA -0.12 0.18 0.96 -0.75 4.13 4.40 3drbB1 VAL 330 HB -0.07 0.01 0.05 -0.04 2.12 2.07 3drbB1 VAL 330 HG13 -0.06 0.04 -0.15 -0.04 0.97 0.75 3drbB1 VAL 330 HG23 -0.09 0.00 0.03 -0.04 0.95 0.86 3drbB1 GLY 331 H -0.09 0.20 0.14 -0.55 8.43 8.13 3drbB1 GLY 331 HA2 -0.07 0.05 0.33 -0.51 4.01 3.82 3drbB1 GLY 331 HA3 -0.09 0.13 0.44 -0.51 4.01 3.98 3drbB1 GLY 332 H -0.22 0.07 -0.44 -0.55 8.43 7.29 3drbB1 GLY 332 HA2 -0.33 0.05 0.12 -0.51 4.01 3.33 3drbB1 GLY 332 HA3 -0.12 0.07 0.35 -0.51 4.01 3.80 3drbB1 VAL 333 H -0.31 0.32 -0.54 -0.55 8.24 7.16 3drbB1 VAL 333 HA -0.15 0.21 0.68 -0.75 4.13 4.11 3drbB1 VAL 333 HB -0.25 0.00 0.13 -0.04 2.12 1.97 3drbB1 VAL 333 HG13 -0.24 -0.01 -0.26 -0.04 0.97 0.42 3drbB1 VAL 333 HG23 -0.09 0.02 -0.11 -0.04 0.95 0.73 3drbB1 PHE 334 H 0.06 0.82 0.37 -0.55 8.34 9.03 3drbB1 PHE 334 HA -0.06 0.15 0.86 -0.75 4.62 4.81 3drbB1 PHE 334 HB2 0.04 0.01 0.07 -0.04 3.15 3.23 3drbB1 PHE 334 HB3 0.07 0.03 -0.05 -0.04 3.06 3.07 3drbB1 PHE 334 HD2 -0.00 0.04 -0.02 -0.04 7.28 7.26 3drbB1 PHE 334 HE2 -0.05 0.11 -0.08 -0.04 7.38 7.32 3drbB1 PHE 334 HZ -0.06 0.04 -0.07 -0.04 7.32 7.19 3drbB1 ASP 335 H 0.12 0.68 0.22 -0.55 8.40 8.87 3drbB1 ASP 335 HA 0.19 0.21 0.77 -0.75 4.63 5.04 3drbB1 ASP 335 HB2 0.07 0.15 -0.13 -0.04 2.71 2.75 3drbB1 ASP 335 HB3 0.06 -0.18 0.08 -0.04 2.70 2.62 3drbB1 VAL 336 H 0.10 0.61 0.30 -0.55 8.24 8.69 3drbB1 VAL 336 HA 0.03 0.41 1.17 -0.75 4.13 4.99 3drbB1 VAL 336 HB 0.06 -0.06 0.15 -0.04 2.12 2.22 3drbB1 VAL 336 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 3drbB1 VAL 336 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.83 3drbB1 SER 337 H -0.02 0.57 0.32 -0.55 8.46 8.79 3drbB1 SER 337 HA -0.04 0.16 0.95 -0.75 4.49 4.80 3drbB1 SER 337 HB2 -0.05 0.04 -0.05 -0.04 3.95 3.85 3drbB1 SER 337 HB3 -0.02 -0.09 -0.41 -0.04 3.93 3.36 3drbB1 ASN 338 H -0.08 0.25 0.30 -0.55 8.53 8.46 3drbB1 ASN 338 HA -0.10 0.17 0.66 -0.75 4.76 4.74 3drbB1 ASN 338 HB2 -0.14 0.03 0.17 -0.04 2.88 2.90 3drbB1 ASN 338 HB3 -0.12 -0.01 0.20 -0.04 2.79 2.82 3drbB1 ASN 338 HD21 -0.06 0.39 0.20 -0.04 7.03 7.52 3drbB1 ASN 338 HD22 -0.07 0.46 0.04 -0.04 7.74 8.12 3drbB1 ALA 339 H -0.10 0.84 0.47 -0.55 8.40 9.07 3drbB1 ALA 339 HA -0.05 0.06 0.56 -0.75 4.34 4.15 3drbB1 ALA 339 HB3 -0.06 -0.01 -0.18 -0.04 1.41 1.11 3drbB1 ASP 340 H -0.12 0.09 0.06 -0.55 8.40 7.88 3drbB1 ASP 340 HA 0.03 0.18 0.79 -0.75 4.63 4.88 3drbB1 ASP 340 HB2 0.05 -0.03 -0.04 -0.04 2.71 2.64 3drbB1 ASP 340 HB3 0.01 0.06 0.06 -0.04 2.70 2.78 3drbB1 ARG 341 H 0.24 -0.02 0.23 -0.55 8.46 8.35 3drbB1 ARG 341 HA 0.04 0.15 0.83 -0.75 4.34 4.60 3drbB1 ARG 341 HB2 0.04 0.14 -0.01 -0.04 1.90 2.03 3drbB1 ARG 341 HB3 0.01 -0.31 0.13 -0.04 1.80 1.59 3drbB1 ARG 341 HG2 0.01 0.26 -0.66 -0.04 1.67 1.24 3drbB1 ARG 341 HG3 0.07 0.11 -0.21 -0.04 1.67 1.60 3drbB1 ARG 341 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 3drbB1 ARG 341 HD3 0.01 -0.05 -0.41 -0.04 3.22 2.72 3drbB1 LEU 342 H 0.05 0.07 0.20 -0.55 8.37 8.14 3drbB1 LEU 342 HA -0.42 0.05 0.97 -0.75 4.35 4.20 3drbB1 LEU 342 HB2 -0.81 0.04 -0.28 -0.04 1.64 0.55 3drbB1 LEU 342 HB3 -1.02 0.05 0.08 -0.04 1.64 0.70 3drbB1 LEU 342 HG -1.94 0.05 -0.24 -0.04 1.64 -0.54 3drbB1 LEU 342 HD13 -0.79 0.01 -0.07 -0.04 0.93 0.04 3drbB1 LEU 342 HD23 -0.84 0.02 -0.10 -0.04 0.89 -0.07 3drbB1 GLY 343 H 0.17 0.11 0.14 -0.55 8.43 8.31 3drbB1 GLY 343 HA2 0.15 0.05 0.34 -0.51 4.01 4.04 3drbB1 GLY 343 HA3 -0.00 0.27 0.79 -0.51 4.01 4.55 3drbB1 PHE 344 H 0.31 0.19 -0.17 -0.55 8.34 8.11 3drbB1 PHE 344 HA 0.05 0.15 0.74 -0.75 4.62 4.81 3drbB1 PHE 344 HB2 0.05 0.02 -0.22 -0.04 3.15 2.95 3drbB1 PHE 344 HB3 0.03 -0.07 -0.06 -0.04 3.06 2.92 3drbB1 PHE 344 HD2 0.03 -0.07 -0.26 -0.04 7.28 6.94 3drbB1 PHE 344 HE2 0.04 0.03 -0.06 -0.04 7.38 7.34 3drbB1 PHE 344 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 3drbB1 SER 345 H 0.16 0.07 0.11 -0.55 8.46 8.26 3drbB1 SER 345 HA 0.09 0.43 0.70 -0.75 4.49 4.95 3drbB1 SER 345 HB2 0.08 -0.12 -0.06 -0.04 3.95 3.82 3drbB1 SER 345 HB3 0.04 0.13 -0.08 -0.04 3.93 3.97 3drbB1 GLU 346 H 0.18 0.04 0.23 -0.55 8.60 8.51 3drbB1 GLU 346 HA 0.12 0.15 0.41 -0.75 4.29 4.21 3drbB1 GLU 346 HB2 0.32 0.09 0.13 -0.04 2.09 2.58 3drbB1 GLU 346 HB3 0.42 0.04 0.03 -0.04 1.99 2.43 3drbB1 GLU 346 HG2 0.37 0.07 0.03 -0.04 2.34 2.77 3drbB1 GLU 346 HG3 0.24 0.07 0.09 -0.04 2.34 2.69 3drbB1 VAL 347 H 0.16 0.12 -0.08 -0.55 8.24 7.89 3drbB1 VAL 347 HA -0.09 0.09 0.37 -0.75 4.13 3.74 3drbB1 VAL 347 HB 0.10 -0.09 0.04 -0.04 2.12 2.13 3drbB1 VAL 347 HG13 0.06 0.01 -0.29 -0.04 0.97 0.71 3drbB1 VAL 347 HG23 0.26 0.12 -0.05 -0.04 0.95 1.25 3drbB1 GLU 348 H 0.07 0.03 -0.21 -0.55 8.60 7.94 3drbB1 GLU 348 HA 0.03 0.07 0.38 -0.75 4.29 4.01 3drbB1 GLU 348 HB2 0.19 0.04 0.08 -0.04 2.09 2.35 3drbB1 GLU 348 HB3 0.18 0.09 0.04 -0.04 1.99 2.25 3drbB1 GLU 348 HG2 0.08 0.06 0.04 -0.04 2.34 2.48 3drbB1 GLU 348 HG3 0.09 -0.12 0.07 -0.04 2.34 2.34 3drbB1 LEU 349 H 0.01 0.45 -0.36 -0.55 8.37 7.92 3drbB1 LEU 349 HA -0.13 0.08 0.44 -0.75 4.35 3.99 3drbB1 LEU 349 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 3drbB1 LEU 349 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.46 3drbB1 LEU 349 HG -0.09 0.13 0.04 -0.04 1.64 1.68 3drbB1 LEU 349 HD13 -0.12 -0.03 -0.18 -0.04 0.93 0.55 3drbB1 LEU 349 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 3drbB1 VAL 350 H -0.23 0.56 0.02 -0.55 8.24 8.04 3drbB1 VAL 350 HA -0.22 0.03 0.44 -0.75 4.13 3.63 3drbB1 VAL 350 HB -0.58 0.08 0.12 -0.04 2.12 1.70 3drbB1 VAL 350 HG13 -0.33 -0.02 -0.11 -0.04 0.97 0.47 3drbB1 VAL 350 HG23 -0.85 0.04 0.05 -0.04 0.95 0.15 3drbB1 GLN 351 H -0.13 0.56 -0.26 -0.55 8.47 8.10 3drbB1 GLN 351 HA -0.07 -0.02 0.39 -0.75 4.36 3.91 3drbB1 GLN 351 HB2 -0.04 0.08 0.13 -0.04 2.15 2.27 3drbB1 GLN 351 HB3 -0.03 0.16 0.12 -0.04 2.02 2.23 3drbB1 GLN 351 HG2 -0.00 0.00 0.03 -0.04 2.40 2.38 3drbB1 GLN 351 HG3 -0.02 -0.02 -0.06 -0.04 2.39 2.25 3drbB1 GLN 351 HE21 -0.01 0.22 0.08 -0.04 6.97 7.22 3drbB1 GLN 351 HE22 -0.02 -0.08 0.09 -0.04 7.69 7.64 3drbB1 MET 352 H -0.09 0.46 -0.28 -0.55 8.47 8.01 3drbB1 MET 352 HA -0.06 -0.01 0.45 -0.75 4.52 4.15 3drbB1 MET 352 HB2 -0.14 0.17 0.21 -0.04 2.15 2.35 3drbB1 MET 352 HB3 -0.12 0.08 0.05 -0.04 2.03 1.99 3drbB1 MET 352 HG2 -0.07 -0.09 0.05 -0.04 2.63 2.47 3drbB1 MET 352 HG3 -0.10 0.24 0.11 -0.04 2.56 2.76 3drbB1 MET 352 HE3 -0.68 -0.01 -0.06 -0.04 2.10 1.32 3drbB1 VAL 353 H -0.10 0.37 -0.21 -0.55 8.24 7.74 3drbB1 VAL 353 HA -0.07 0.09 0.48 -0.75 4.13 3.88 3drbB1 VAL 353 HB -0.10 0.06 0.16 -0.04 2.12 2.20 3drbB1 VAL 353 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.72 3drbB1 VAL 353 HG23 -0.10 0.09 0.10 -0.04 0.95 1.00 3drbB1 VAL 354 H -0.07 0.62 -0.01 -0.55 8.24 8.22 3drbB1 VAL 354 HA -0.03 -0.03 0.40 -0.75 4.13 3.71 3drbB1 VAL 354 HB -0.04 0.16 0.20 -0.04 2.12 2.39 3drbB1 VAL 354 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3drbB1 VAL 354 HG23 -0.05 0.04 0.03 -0.04 0.95 0.93 3drbB1 ASP 355 H -0.04 0.68 -0.03 -0.55 8.40 8.46 3drbB1 ASP 355 HA -0.02 -0.05 0.42 -0.75 4.63 4.22 3drbB1 ASP 355 HB2 -0.03 0.12 0.11 -0.04 2.71 2.87 3drbB1 ASP 355 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 3drbB1 GLY 356 H -0.05 0.50 -0.34 -0.55 8.43 8.00 3drbB1 GLY 356 HA2 -0.04 -0.01 0.44 -0.51 4.01 3.89 3drbB1 GLY 356 HA3 -0.05 0.19 0.34 -0.51 4.01 3.98 3drbB1 VAL 357 H -0.03 0.76 -0.09 -0.55 8.24 8.34 3drbB1 VAL 357 HA -0.01 0.01 0.38 -0.75 4.13 3.75 3drbB1 VAL 357 HB -0.01 0.09 0.20 -0.04 2.12 2.36 3drbB1 VAL 357 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 3drbB1 VAL 357 HG23 -0.01 0.06 0.02 -0.04 0.95 0.99 3drbB1 LYS 358 H -0.02 0.55 -0.05 -0.55 8.42 8.35 3drbB1 LYS 358 HA -0.03 -0.07 0.37 -0.75 4.32 3.84 3drbB1 LYS 358 HB2 -0.02 0.18 0.15 -0.04 1.87 2.14 3drbB1 LYS 358 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 3drbB1 LYS 358 HG2 -0.00 -0.12 0.09 -0.04 1.46 1.39 3drbB1 LYS 358 HG3 -0.01 0.28 0.14 -0.04 1.46 1.83 3drbB1 LYS 358 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 3drbB1 LYS 358 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 3drbB1 LYS 358 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 3drbB1 LYS 358 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3drbB1 LEU 359 H -0.03 0.48 -0.32 -0.55 8.37 7.95 3drbB1 LEU 359 HA -0.04 -0.03 0.45 -0.75 4.35 3.97 3drbB1 LEU 359 HB2 -0.04 0.24 0.22 -0.04 1.64 2.03 3drbB1 LEU 359 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 3drbB1 LEU 359 HG -0.03 0.02 0.06 -0.04 1.64 1.65 3drbB1 LEU 359 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 3drbB1 LEU 359 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.82 3drbB1 LEU 360 H -0.04 0.69 0.05 -0.55 8.37 8.53 3drbB1 LEU 360 HA -0.02 -0.04 0.31 -0.75 4.35 3.84 3drbB1 LEU 360 HB2 -0.02 0.14 0.16 -0.04 1.64 1.88 3drbB1 LEU 360 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.51 3drbB1 LEU 360 HG -0.01 0.29 0.04 -0.04 1.64 1.91 3drbB1 LEU 360 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.79 3drbB1 LEU 360 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 3drbB1 ILE 361 H -0.10 0.60 -0.41 -0.55 8.25 7.79 3drbB1 ILE 361 HA -0.40 0.02 0.44 -0.75 4.18 3.49 3drbB1 ILE 361 HB -0.13 0.21 0.19 -0.04 1.89 2.12 3drbB1 ILE 361 HG12 -0.28 -0.02 -0.02 -0.04 1.49 1.13 3drbB1 ILE 361 HG13 -0.10 0.24 -0.08 -0.04 1.21 1.23 3drbB1 ILE 361 HG23 -0.43 -0.03 -0.10 -0.04 0.93 0.33 3drbB1 ILE 361 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 3drbB1 GLU 362 H -0.09 0.62 0.13 -0.55 8.60 8.72 3drbB1 GLU 362 HA -0.07 -0.02 0.44 -0.75 4.29 3.88 3drbB1 GLU 362 HB2 -0.05 0.15 0.27 -0.04 2.09 2.42 3drbB1 GLU 362 HB3 -0.05 -0.00 0.03 -0.04 1.99 1.93 3drbB1 GLU 362 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.28 3drbB1 GLU 362 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 3drbB1 MET 363 H -0.08 0.83 -0.07 -0.55 8.47 8.61 3drbB1 MET 363 HA -0.07 -0.03 0.37 -0.75 4.52 4.04 3drbB1 MET 363 HB2 -0.07 0.12 0.03 -0.04 2.15 2.19 3drbB1 MET 363 HB3 -0.12 -0.05 0.02 -0.04 2.03 1.84 3drbB1 MET 363 HG2 -0.06 -0.01 -0.04 -0.04 2.63 2.48 3drbB1 MET 363 HG3 -0.07 -0.06 0.01 -0.04 2.56 2.40 3drbB1 MET 363 HE3 -0.04 -0.04 -0.14 -0.04 2.10 1.84 3drbB1 GLU 364 H -0.14 0.26 -0.76 -0.55 8.60 7.41 3drbB1 GLU 364 HA -0.09 -0.07 0.59 -0.75 4.29 3.97 3drbB1 GLU 364 HB2 -0.18 0.05 0.18 -0.04 2.09 2.10 3drbB1 GLU 364 HB3 -0.37 0.25 0.36 -0.04 1.99 2.19 3drbB1 GLU 364 HG2 -0.20 0.07 0.11 -0.04 2.34 2.28 3drbB1 GLU 364 HG3 -0.11 -0.02 -0.06 -0.04 2.34 2.11 3drbB1 GLN 365 H -0.09 0.49 -0.16 -0.55 8.47 8.15 3drbB1 GLN 365 HA 0.02 0.03 0.71 -0.75 4.36 4.37 3drbB1 GLN 365 HB2 -0.02 0.10 0.15 -0.04 2.15 2.34 3drbB1 GLN 365 HB3 0.03 -0.11 0.20 -0.04 2.02 2.10 3drbB1 GLN 365 HG2 0.08 -0.05 -0.01 -0.04 2.40 2.38 3drbB1 GLN 365 HG3 -0.15 0.39 0.05 -0.04 2.39 2.64 3drbB1 GLN 365 HE21 0.09 -0.04 -0.01 -0.04 6.97 6.97 3drbB1 GLN 365 HE22 0.21 -0.00 -0.02 -0.04 7.69 7.84 3drbB1 ARG 366 H -0.03 0.34 -0.69 -0.55 8.46 7.53 3drbB1 ARG 366 HA -0.00 0.10 0.59 -0.75 4.34 4.27 3drbB1 ARG 366 HB2 0.00 -0.15 0.01 -0.04 1.90 1.72 3drbB1 ARG 366 HB3 -0.03 0.04 0.01 -0.04 1.80 1.78 3drbB1 ARG 366 HG2 -0.07 -0.09 0.13 -0.04 1.67 1.59 3drbB1 ARG 366 HG3 -0.04 0.41 0.06 -0.04 1.67 2.06 3drbB1 ARG 366 HD2 0.04 0.05 -0.28 -0.04 3.22 2.99 3drbB1 ARG 366 HD3 0.06 -0.17 0.10 -0.04 3.22 3.18 3drbB1 LEU 367 H 0.02 -0.02 -0.52 -0.55 8.37 7.30 3drbB1 LEU 367 HA 0.02 0.23 0.70 -0.75 4.35 4.55 3drbB1 LEU 367 HB2 0.03 0.01 -0.01 -0.04 1.64 1.62 3drbB1 LEU 367 HB3 0.04 0.14 -0.13 -0.04 1.64 1.65 3drbB1 LEU 367 HG 0.03 0.03 -0.09 -0.04 1.64 1.57 3drbB1 LEU 367 HD13 0.03 -0.06 -0.00 -0.04 0.93 0.86 3drbB1 LEU 367 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 3drbB1 GLU 368 H 0.03 0.11 0.08 -0.55 8.60 8.27 3drbB1 GLU 368 HA 0.02 0.11 0.37 -0.75 4.29 4.03 3drbB1 GLU 368 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 3drbB1 GLU 368 HB3 0.04 0.01 0.15 -0.04 1.99 2.14 3drbB1 GLU 368 HG2 0.04 0.06 -0.27 -0.04 2.34 2.12 3drbB1 GLU 368 HG3 0.06 0.02 0.00 -0.04 2.34 2.37 3drbB1 GLN 369 H 0.02 -0.06 -0.37 -0.55 8.47 7.51 3drbB1 GLN 369 HA 0.02 0.21 0.90 -0.75 4.36 4.73 3drbB1 GLN 369 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 3drbB1 GLN 369 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 3drbB1 GLN 369 HG2 0.01 0.05 -0.22 -0.04 2.40 2.21 3drbB1 GLN 369 HG3 0.01 -0.00 0.00 -0.04 2.39 2.36 3drbB1 GLN 369 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3drbB1 GLN 369 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 3drbB1 GLY 370 H 0.01 0.03 -0.13 -0.55 8.43 7.79 3drbB1 GLY 370 HA2 0.01 0.10 0.29 -0.51 4.01 3.90 3drbB1 GLY 370 HA3 0.01 0.08 0.50 -0.51 4.01 4.09 3drbB1 GLN 371 H 0.01 0.41 0.08 -0.55 8.47 8.43 3drbB1 GLN 371 HA 0.01 0.08 0.45 -0.75 4.36 4.14 3drbB1 GLN 371 HB2 0.01 0.13 -0.28 -0.04 2.15 1.96 3drbB1 GLN 371 HB3 0.01 -0.04 -0.10 -0.04 2.02 1.84 3drbB1 GLN 371 HG2 0.01 -0.02 0.15 -0.04 2.40 2.50 3drbB1 GLN 371 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 3drbB1 GLN 371 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3drbB1 GLN 371 HE22 -0.01 0.04 -0.10 -0.04 7.69 7.58 3drbB1 ALA 372 H 0.01 0.13 0.10 -0.55 8.40 8.09 3drbB1 ALA 372 HA 0.04 0.05 0.45 -0.75 4.34 4.12 3drbB1 ALA 372 HB3 0.04 0.10 0.15 -0.04 1.41 1.65 3drbB1 ILE 373 H 0.05 0.15 0.15 -0.55 8.25 8.05 3drbB1 ILE 373 HA 0.02 -0.01 0.43 -0.75 4.18 3.86 3drbB1 ILE 373 HB 0.02 0.05 -0.03 -0.04 1.89 1.89 3drbB1 ILE 373 HG12 0.12 -0.05 0.17 -0.04 1.49 1.68 3drbB1 ILE 373 HG13 0.10 0.02 -0.01 -0.04 1.21 1.29 3drbB1 ILE 373 HG23 -0.02 0.01 0.05 -0.04 0.93 0.93 3drbB1 ILE 373 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 3drbB1 ASP 374 H 0.02 -0.01 0.10 -0.55 8.40 7.95 3drbB1 ASP 374 HA 0.02 0.07 0.41 -0.75 4.63 4.37 3drbB1 ASP 374 HB2 0.02 0.23 -0.24 -0.04 2.71 2.68 3drbB1 ASP 374 HB3 0.01 -0.05 -0.09 -0.04 2.70 2.53 3drbB1 ASP 375 H 0.01 0.07 0.11 -0.55 8.40 8.04 3drbB1 ASP 375 HA 0.01 0.17 0.62 -0.75 4.63 4.68 3drbB1 ASP 375 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 3drbB1 ASP 375 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 3drbB1 LEU 376 H 0.00 0.09 0.10 -0.55 8.37 8.02 3drbB1 LEU 376 HA 0.00 0.04 0.41 -0.75 4.35 4.05 3drbB1 LEU 376 HB2 0.00 -0.04 0.14 -0.04 1.64 1.71 3drbB1 LEU 376 HB3 0.00 -0.02 0.19 -0.04 1.64 1.78 3drbB1 LEU 376 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 3drbB1 LEU 376 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 3drbB1 LEU 376 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63 3drbB1 MET 377 H 0.00 0.15 0.20 -0.55 8.47 8.28 3drbB1 MET 377 HA 0.00 0.10 0.69 -0.75 4.52 4.56 3drbB1 MET 377 HB2 0.01 -0.08 -0.38 -0.04 2.15 1.66 3drbB1 MET 377 HB3 0.01 0.10 0.00 -0.04 2.03 2.10 3drbB1 MET 377 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 3drbB1 MET 377 HG3 0.02 -0.03 -0.10 -0.04 2.56 2.40 3drbB1 MET 377 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 3drbB1 PRO 378 HA 0.00 0.11 0.46 -0.51 4.44 4.50 3drbB1 PRO 378 HB2 0.00 -0.22 0.27 -0.04 2.28 2.29 3drbB1 PRO 378 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 3drbB1 PRO 378 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3drbB1 PRO 378 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 3drbB1 PRO 378 HD2 0.01 0.04 0.27 -0.04 3.68 3.96 3drbB1 PRO 378 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 3drbB1 ALA 379 H 0.00 0.11 0.15 -0.55 8.40 8.12 3drbB1 ALA 379 HA 0.00 0.03 0.31 -0.75 4.34 3.92 3drbB1 ALA 379 HB3 0.00 0.07 0.02 -0.04 1.41 1.47 3drbB1 GLN 380 H 0.00 -0.05 -0.17 -0.55 8.47 7.70 3drbB1 GLN 380 HA 0.00 0.00 0.28 -0.75 4.36 3.89 3drbB1 GLN 380 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 3drbB1 GLN 380 HB3 0.00 -0.06 0.08 -0.04 2.02 2.00 3drbB1 GLN 380 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.28 3drbB1 GLN 380 HG3 0.00 0.10 -0.39 -0.04 2.39 2.07 3drbB1 GLN 380 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 3drbB1 GLN 380 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 3drbB1 LYS 381 H 0.00 0.05 0.08 -0.55 8.42 8.00 3drbB1 LYS 381 HA 0.00 0.19 0.64 -0.75 4.32 4.41 3drbB1 LYS 381 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 3drbB1 LYS 381 HB3 0.00 0.17 -0.08 -0.04 1.79 1.84 3drbB1 LYS 381 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 3drbB1 LYS 381 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 3drbB1 LYS 381 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 3drbB1 LYS 381 HD3 0.00 0.22 -0.04 -0.04 1.68 1.82 3drbB1 LYS 381 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3drbB1 LYS 381 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91