============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 3 0.840 37.159 40.119 -27.995 -99.200 -91.000 TRP 13 1.040 35.954 35.370 -11.494 -99.200 -91.000 TRP6 13 1.020 33.810 36.244 -11.979 -99.200 -91.000 TYR 35 0.840 45.936 12.174 -28.827 -99.200 -91.000 HIS 51 0.900 24.594 24.304 -23.183 -99.200 -91.000 TRP 72 1.040 32.376 27.257 -28.181 -99.200 -91.000 TRP6 72 1.020 33.296 25.210 -28.913 -99.200 -91.000 PHE 78 1.000 17.997 33.359 -20.548 -99.200 -91.000 HIS 83 0.900 33.340 33.024 -14.760 -99.200 -91.000 PHE 96 1.000 32.454 36.062 -32.891 -99.200 -91.000 TRP 98 1.040 25.657 38.819 -25.346 -99.200 -91.000 TRP6 98 1.020 26.531 38.625 -27.541 -99.200 -91.000 TYR 106 0.840 21.706 30.621 -30.307 -99.200 -91.000 TRP 108 1.040 26.219 39.136 -35.325 -99.200 -91.000 TRP6 108 1.020 27.556 39.264 -33.379 -99.200 -91.000 HIS 115 0.900 31.937 32.733 -43.379 -99.200 -91.000 PHE 116 1.000 37.291 28.932 -38.605 -99.200 -91.000 HIS 136 0.900 23.518 20.232 -43.218 -99.200 -91.000 HIS 139 0.900 25.310 30.667 -43.704 -99.200 -91.000 HIS 158 0.900 15.877 11.402 -31.006 -99.200 -91.000 TYR 161 0.840 20.474 8.549 -35.738 -99.200 -91.000 PHE 185 1.000 31.445 9.654 -15.736 -99.200 -91.000 TYR 189 0.840 28.212 6.711 -13.108 -99.200 -91.000 TYR 217 0.840 15.241 1.829 -12.016 -99.200 -91.000 PHE 231 1.000 21.243 12.444 1.042 -99.200 -91.000 TYR 253 0.840 15.076 1.494 -6.202 -99.200 -91.000 PHE 268 1.000 4.649 12.767 -5.688 -99.200 -91.000 HIS 282 0.900 -1.231 11.847 -11.481 -99.200 -91.000 PHE 283 1.000 0.599 18.948 -9.402 -99.200 -91.000 HIS 297 0.900 11.113 17.699 -23.122 -99.200 -91.000 PHE 298 1.000 14.930 23.682 -19.152 -99.200 -91.000 TRP 306 1.040 -5.016 21.162 -12.215 -99.200 -91.000 TRP6 306 1.020 -4.664 21.148 -9.886 -99.200 -91.000 TYR 324 0.840 1.695 26.778 -7.536 -99.200 -91.000 HIS 330 0.900 -3.303 17.811 1.826 -99.200 -91.000 HIS 349 0.900 24.522 16.411 -15.238 -99.200 -91.000 PHE 352 1.000 35.679 12.102 -13.224 -99.200 -91.000 PHE 358 1.000 32.137 19.838 -22.464 -99.200 -91.000 TRP 369 1.040 41.752 17.470 -38.814 -99.200 -91.000 TRP6 369 1.020 41.123 18.755 -40.692 -99.200 -91.000 HIS 371 0.900 41.014 8.050 -38.961 -99.200 -91.000 TYR 375 0.840 33.964 7.723 -39.445 -99.200 -91.000 HIS 380 0.900 28.957 7.287 -40.034 -99.200 -91.000 PHE 381 1.000 25.271 4.348 -32.396 -99.200 -91.000 HIS 394 0.900 37.539 11.198 -18.088 -99.200 -91.000 TYR 412 0.840 40.682 -18.646 -23.006 -99.200 -91.000 PHE 421 1.000 40.541 -4.015 -24.075 -99.200 -91.000 HIS 425 0.900 26.471 -8.285 -28.882 -99.200 -91.000 TYR 426 0.840 29.673 -5.747 -22.178 -99.200 -91.000 TYR 428 0.840 30.510 -1.353 -22.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3rD1 LEU 4 H 0.05 0.05 0.02 -0.55 8.37 7.95 1b3rD1 LEU 4 HA 0.02 -0.05 0.20 -0.75 4.35 3.77 1b3rD1 LEU 4 HB2 0.31 -0.03 -0.01 -0.04 1.64 1.87 1b3rD1 LEU 4 HB3 0.24 0.04 -0.03 -0.04 1.64 1.85 1b3rD1 LEU 4 HG 0.10 -0.02 0.04 -0.04 1.64 1.71 1b3rD1 LEU 4 HD13 0.28 -0.01 -0.00 -0.04 0.93 1.15 1b3rD1 LEU 4 HD23 -0.04 0.02 0.09 -0.04 0.89 0.93 1b3rD1 PRO 5 HA 0.05 0.19 0.67 -0.51 4.44 4.84 1b3rD1 PRO 5 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 1b3rD1 PRO 5 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1b3rD1 PRO 5 HG2 -1.00 0.02 0.03 -0.04 2.03 1.03 1b3rD1 PRO 5 HG3 -0.36 0.02 0.04 -0.04 2.03 1.69 1b3rD1 PRO 5 HD2 -0.22 0.13 0.24 -0.04 3.68 3.78 1b3rD1 PRO 5 HD3 -0.11 0.10 0.12 -0.04 3.65 3.72 1b3rD1 TYR 6 H -0.21 0.30 0.10 -0.55 8.29 7.94 1b3rD1 TYR 6 HA -1.13 0.11 0.24 -0.75 4.56 3.03 1b3rD1 TYR 6 HB2 -0.26 0.00 0.20 -0.04 3.06 2.96 1b3rD1 TYR 6 HB3 -0.24 0.26 -0.06 -0.04 2.98 2.91 1b3rD1 TYR 6 HD2 -0.05 0.04 -0.41 -0.04 7.15 6.69 1b3rD1 TYR 6 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 1b3rD1 LYS 7 H 0.01 0.76 0.14 -0.55 8.42 8.78 1b3rD1 LYS 7 HA 0.28 0.07 0.61 -0.75 4.32 4.52 1b3rD1 LYS 7 HB2 0.69 0.16 -0.25 -0.04 1.87 2.43 1b3rD1 LYS 7 HB3 0.92 -0.08 0.07 -0.04 1.79 2.66 1b3rD1 LYS 7 HG2 0.39 -0.00 -0.07 -0.04 1.46 1.74 1b3rD1 LYS 7 HG3 -0.25 -0.10 -0.19 -0.04 1.46 0.87 1b3rD1 LYS 7 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1b3rD1 LYS 7 HD3 0.06 0.07 0.04 -0.04 1.68 1.80 1b3rD1 LYS 7 HE2 -0.38 -0.01 -0.06 -0.04 2.99 2.50 1b3rD1 LYS 7 HE3 -0.75 -0.07 -0.15 -0.04 2.99 1.97 1b3rD1 VAL 8 H 0.24 0.23 0.09 -0.55 8.24 8.25 1b3rD1 VAL 8 HA 0.34 0.37 0.87 -0.75 4.13 4.96 1b3rD1 VAL 8 HB 0.00 -0.04 -0.10 -0.04 2.12 1.94 1b3rD1 VAL 8 HG13 0.07 -0.11 -0.09 -0.04 0.97 0.79 1b3rD1 VAL 8 HG23 -0.08 0.04 -0.17 -0.04 0.95 0.69 1b3rD1 ALA 9 H 0.29 0.20 0.17 -0.55 8.40 8.51 1b3rD1 ALA 9 HA -0.14 0.13 0.33 -0.75 4.34 3.90 1b3rD1 ALA 9 HB3 0.20 -0.01 0.13 -0.04 1.41 1.69 1b3rD1 ASP 10 H 0.08 0.05 -0.38 -0.55 8.40 7.60 1b3rD1 ASP 10 HA 0.04 0.16 0.51 -0.75 4.63 4.59 1b3rD1 ASP 10 HB2 0.06 0.29 -0.09 -0.04 2.71 2.93 1b3rD1 ASP 10 HB3 0.09 -0.09 -0.01 -0.04 2.70 2.65 1b3rD1 ILE 11 H 0.04 0.33 0.09 -0.55 8.25 8.16 1b3rD1 ILE 11 HA -0.03 0.08 0.60 -0.75 4.18 4.07 1b3rD1 ILE 11 HB -0.07 0.03 0.07 -0.04 1.89 1.89 1b3rD1 ILE 11 HG12 -0.04 -0.05 0.18 -0.04 1.49 1.54 1b3rD1 ILE 11 HG13 -0.18 0.08 0.15 -0.04 1.21 1.22 1b3rD1 ILE 11 HG23 0.06 0.03 -0.04 -0.04 0.93 0.94 1b3rD1 ILE 11 HD13 -0.13 0.04 -0.04 -0.04 0.88 0.70 1b3rD1 GLY 12 H 0.06 0.04 -0.54 -0.55 8.43 7.44 1b3rD1 GLY 12 HA2 0.05 0.19 0.45 -0.51 4.01 4.20 1b3rD1 GLY 12 HA3 0.07 0.09 0.25 -0.51 4.01 3.92 1b3rD1 LEU 13 H 0.12 0.23 -0.26 -0.55 8.37 7.92 1b3rD1 LEU 13 HA 0.38 0.18 0.49 -0.75 4.35 4.66 1b3rD1 LEU 13 HB2 0.16 0.05 0.01 -0.04 1.64 1.82 1b3rD1 LEU 13 HB3 0.48 -0.05 0.14 -0.04 1.64 2.16 1b3rD1 LEU 13 HG 0.41 -0.05 -0.03 -0.04 1.64 1.92 1b3rD1 LEU 13 HD13 0.29 0.01 -0.11 -0.04 0.93 1.08 1b3rD1 LEU 13 HD23 0.14 0.00 -0.07 -0.04 0.89 0.91 1b3rD1 ALA 14 H 0.07 0.27 -0.72 -0.55 8.40 7.48 1b3rD1 ALA 14 HA -0.02 -0.01 0.22 -0.75 4.34 3.78 1b3rD1 ALA 14 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.42 1b3rD1 ALA 15 H 0.08 0.27 -0.13 -0.55 8.40 8.08 1b3rD1 ALA 15 HA 0.06 0.10 0.36 -0.75 4.34 4.09 1b3rD1 ALA 15 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 1b3rD1 TRP 16 H 0.30 0.22 -0.60 -0.55 7.97 7.35 1b3rD1 TRP 16 HE1 0.04 0.03 -0.01 -0.04 10.20 10.22 1b3rD1 TRP 16 HA 0.04 0.12 0.63 -0.75 4.62 4.67 1b3rD1 TRP 16 HB2 0.04 0.02 0.05 -0.04 3.23 3.30 1b3rD1 TRP 16 HB3 0.08 0.14 0.17 -0.04 3.23 3.58 1b3rD1 TRP 16 HD1 0.08 -0.00 0.10 -0.04 7.22 7.36 1b3rD1 TRP 16 HE3 0.04 -0.02 0.05 -0.04 7.59 7.63 1b3rD1 TRP 16 HZ2 -0.19 0.04 -0.01 -0.04 7.44 7.23 1b3rD1 TRP 16 HZ3 -0.05 -0.02 0.00 -0.04 7.13 7.01 1b3rD1 TRP 16 HH2 -0.20 0.02 0.00 -0.04 7.19 6.97 1b3rD1 GLY 17 H 0.05 0.54 0.06 -0.55 8.43 8.53 1b3rD1 GLY 17 HA2 -0.60 -0.12 0.28 -0.51 4.01 3.05 1b3rD1 GLY 17 HA3 -0.28 0.29 0.28 -0.51 4.01 3.78 1b3rD1 ARG 18 H -0.04 0.67 -0.05 -0.55 8.46 8.50 1b3rD1 ARG 18 HA -0.07 0.00 0.27 -0.75 4.34 3.79 1b3rD1 ARG 18 HB2 -0.02 0.05 0.06 -0.04 1.90 1.94 1b3rD1 ARG 18 HB3 0.02 0.11 0.03 -0.04 1.80 1.92 1b3rD1 ARG 18 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.63 1b3rD1 ARG 18 HG3 -0.01 -0.02 -0.20 -0.04 1.67 1.40 1b3rD1 ARG 18 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 1b3rD1 ARG 18 HD3 -0.05 -0.11 0.01 -0.04 3.22 3.04 1b3rD1 LYS 19 H 0.07 0.24 -0.54 -0.55 8.42 7.64 1b3rD1 LYS 19 HA 0.06 0.04 0.29 -0.75 4.32 3.95 1b3rD1 LYS 19 HB2 0.27 0.17 0.19 -0.04 1.87 2.46 1b3rD1 LYS 19 HB3 0.16 -0.03 0.03 -0.04 1.79 1.90 1b3rD1 LYS 19 HG2 0.09 -0.03 0.06 -0.04 1.46 1.54 1b3rD1 LYS 19 HG3 0.14 0.34 0.21 -0.04 1.46 2.10 1b3rD1 LYS 19 HD2 0.27 -0.07 0.08 -0.04 1.69 1.93 1b3rD1 LYS 19 HD3 0.13 -0.02 0.03 -0.04 1.68 1.77 1b3rD1 LYS 19 HE2 0.07 -0.00 0.00 -0.04 2.99 3.02 1b3rD1 LYS 19 HE3 0.10 0.08 -0.04 -0.04 2.99 3.09 1b3rD1 ALA 20 H 0.00 0.49 -0.17 -0.55 8.40 8.17 1b3rD1 ALA 20 HA 0.04 0.01 0.33 -0.75 4.34 3.97 1b3rD1 ALA 20 HB3 -0.13 0.01 0.13 -0.04 1.41 1.37 1b3rD1 LEU 21 H -0.11 0.70 -0.13 -0.55 8.37 8.29 1b3rD1 LEU 21 HA -0.07 -0.12 0.32 -0.75 4.35 3.73 1b3rD1 LEU 21 HB2 -0.07 0.18 0.12 -0.04 1.64 1.83 1b3rD1 LEU 21 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1b3rD1 LEU 21 HG -0.16 0.14 -0.22 -0.04 1.64 1.36 1b3rD1 LEU 21 HD13 -0.13 0.00 -0.14 -0.04 0.93 0.62 1b3rD1 LEU 21 HD23 -0.17 -0.04 0.02 -0.04 0.89 0.65 1b3rD1 ASP 22 H -0.02 0.79 -0.07 -0.55 8.40 8.56 1b3rD1 ASP 22 HA -0.01 -0.00 0.30 -0.75 4.63 4.16 1b3rD1 ASP 22 HB2 0.01 0.09 0.05 -0.04 2.71 2.83 1b3rD1 ASP 22 HB3 0.00 -0.03 0.09 -0.04 2.70 2.72 1b3rD1 ILE 23 H 0.01 0.37 -0.60 -0.55 8.25 7.48 1b3rD1 ILE 23 HA 0.02 0.14 0.76 -0.75 4.18 4.35 1b3rD1 ILE 23 HB 0.03 0.11 0.19 -0.04 1.89 2.18 1b3rD1 ILE 23 HG12 0.03 -0.00 -0.04 -0.04 1.49 1.44 1b3rD1 ILE 23 HG13 0.04 0.27 -0.01 -0.04 1.21 1.47 1b3rD1 ILE 23 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.81 1b3rD1 ILE 23 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.84 1b3rD1 ALA 24 H 0.00 0.56 0.15 -0.55 8.40 8.57 1b3rD1 ALA 24 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 1b3rD1 ALA 24 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1b3rD1 GLU 25 H -0.01 0.61 -0.21 -0.55 8.60 8.44 1b3rD1 GLU 25 HA -0.01 -0.03 0.31 -0.75 4.29 3.80 1b3rD1 GLU 25 HB2 -0.01 0.13 -0.04 -0.04 2.09 2.13 1b3rD1 GLU 25 HB3 -0.02 0.00 -0.07 -0.04 1.99 1.86 1b3rD1 GLU 25 HG2 -0.03 -0.10 -0.05 -0.04 2.34 2.12 1b3rD1 GLU 25 HG3 -0.03 0.46 -0.02 -0.04 2.34 2.72 1b3rD1 ASN 26 H 0.01 0.33 -0.44 -0.55 8.53 7.89 1b3rD1 ASN 26 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1b3rD1 ASN 26 HD22 0.00 -0.08 -0.10 -0.04 7.74 7.52 1b3rD1 ASN 26 HA 0.01 0.06 0.31 -0.75 4.76 4.38 1b3rD1 ASN 26 HB2 0.02 0.22 0.13 -0.04 2.88 3.21 1b3rD1 ASN 26 HB3 0.03 -0.03 -0.03 -0.04 2.79 2.73 1b3rD1 GLU 27 H 0.03 0.34 -0.46 -0.55 8.60 7.97 1b3rD1 GLU 27 HA 0.14 0.19 0.79 -0.75 4.29 4.65 1b3rD1 GLU 27 HB2 0.07 0.07 0.11 -0.04 2.09 2.30 1b3rD1 GLU 27 HB3 0.14 -0.26 0.18 -0.04 1.99 2.01 1b3rD1 GLU 27 HG2 0.06 0.07 -0.11 -0.04 2.34 2.33 1b3rD1 GLU 27 HG3 0.07 -0.06 0.03 -0.04 2.34 2.34 1b3rD1 MET 28 H -0.01 0.59 -0.48 -0.55 8.47 8.03 1b3rD1 MET 28 HA -0.11 0.10 0.83 -0.75 4.52 4.59 1b3rD1 MET 28 HB2 -0.02 0.03 0.17 -0.04 2.15 2.29 1b3rD1 MET 28 HB3 -0.02 -0.13 0.11 -0.04 2.03 1.95 1b3rD1 MET 28 HG2 0.01 -0.02 -0.58 -0.04 2.63 1.99 1b3rD1 MET 28 HG3 0.01 0.19 -0.34 -0.04 2.56 2.37 1b3rD1 MET 28 HE3 0.11 0.02 -0.05 -0.04 2.10 2.14 1b3rD1 PRO 29 HA -0.12 0.08 0.28 -0.51 4.44 4.18 1b3rD1 PRO 29 HB2 -0.21 0.24 0.04 -0.04 2.28 2.31 1b3rD1 PRO 29 HB3 -0.07 0.09 0.10 -0.04 2.02 2.10 1b3rD1 PRO 29 HG2 -0.75 -0.02 -0.06 -0.04 2.03 1.17 1b3rD1 PRO 29 HG3 -0.09 0.07 0.04 -0.04 2.03 2.00 1b3rD1 PRO 29 HD2 -0.28 0.12 -0.18 -0.04 3.68 3.30 1b3rD1 PRO 29 HD3 -0.01 0.21 -0.28 -0.04 3.65 3.53 1b3rD1 GLY 30 H -0.51 0.08 -0.48 -0.55 8.43 6.97 1b3rD1 GLY 30 HA2 -0.39 0.13 0.28 -0.51 4.01 3.52 1b3rD1 GLY 30 HA3 -0.28 0.10 0.25 -0.51 4.01 3.57 1b3rD1 LEU 31 H -0.10 0.31 -0.16 -0.55 8.37 7.87 1b3rD1 LEU 31 HA -0.00 0.05 0.33 -0.75 4.35 3.97 1b3rD1 LEU 31 HB2 -0.02 0.15 0.09 -0.04 1.64 1.82 1b3rD1 LEU 31 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 1b3rD1 LEU 31 HG 0.04 -0.05 -0.02 -0.04 1.64 1.57 1b3rD1 LEU 31 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.79 1b3rD1 LEU 31 HD23 0.06 0.00 -0.18 -0.04 0.89 0.73 1b3rD1 MET 32 H -0.08 0.28 -0.25 -0.55 8.47 7.88 1b3rD1 MET 32 HA -0.03 0.05 0.33 -0.75 4.52 4.12 1b3rD1 MET 32 HB2 -0.06 0.09 0.04 -0.04 2.15 2.17 1b3rD1 MET 32 HB3 -0.04 -0.01 0.01 -0.04 2.03 1.96 1b3rD1 MET 32 HG2 -0.05 0.16 -0.20 -0.04 2.63 2.50 1b3rD1 MET 32 HG3 -0.03 0.02 -0.15 -0.04 2.56 2.35 1b3rD1 MET 32 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 1b3rD1 ARG 33 H -0.08 0.58 -0.18 -0.55 8.46 8.23 1b3rD1 ARG 33 HA -0.05 0.06 0.57 -0.75 4.34 4.17 1b3rD1 ARG 33 HB2 -0.08 0.11 0.18 -0.04 1.90 2.07 1b3rD1 ARG 33 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 1b3rD1 ARG 33 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 1b3rD1 ARG 33 HG3 -0.08 0.05 0.06 -0.04 1.67 1.66 1b3rD1 ARG 33 HD2 -0.05 -0.08 0.14 -0.04 3.22 3.19 1b3rD1 ARG 33 HD3 -0.03 -0.06 0.00 -0.04 3.22 3.09 1b3rD1 MET 34 H 0.01 0.39 -0.16 -0.55 8.47 8.16 1b3rD1 MET 34 HA 0.25 0.06 0.32 -0.75 4.52 4.39 1b3rD1 MET 34 HB2 0.06 0.10 0.11 -0.04 2.15 2.38 1b3rD1 MET 34 HB3 0.14 0.01 -0.06 -0.04 2.03 2.07 1b3rD1 MET 34 HG2 0.06 0.16 0.05 -0.04 2.63 2.85 1b3rD1 MET 34 HG3 0.06 -0.09 -0.04 -0.04 2.56 2.45 1b3rD1 MET 34 HE3 -0.05 -0.01 -0.12 -0.04 2.10 1.88 1b3rD1 ARG 35 H 0.02 0.33 -0.40 -0.55 8.46 7.85 1b3rD1 ARG 35 HA 0.05 0.09 0.38 -0.75 4.34 4.10 1b3rD1 ARG 35 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 1b3rD1 ARG 35 HB3 -0.00 -0.00 0.00 -0.04 1.80 1.75 1b3rD1 ARG 35 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 1b3rD1 ARG 35 HG3 0.00 0.11 0.05 -0.04 1.67 1.80 1b3rD1 ARG 35 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1b3rD1 ARG 35 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 1b3rD1 GLU 36 H -0.02 0.54 0.05 -0.55 8.60 8.62 1b3rD1 GLU 36 HA -0.03 -0.00 0.30 -0.75 4.29 3.80 1b3rD1 GLU 36 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.11 1b3rD1 GLU 36 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.04 1b3rD1 GLU 36 HG2 -0.04 0.11 0.29 -0.04 2.34 2.66 1b3rD1 GLU 36 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.23 1b3rD1 MET 37 H -0.09 0.20 -1.05 -0.55 8.47 6.98 1b3rD1 MET 37 HA -0.26 0.10 0.71 -0.75 4.52 4.31 1b3rD1 MET 37 HB2 -0.20 0.33 0.06 -0.04 2.15 2.30 1b3rD1 MET 37 HB3 -0.75 0.01 -0.01 -0.04 2.03 1.24 1b3rD1 MET 37 HG2 -0.84 -0.03 -0.02 -0.04 2.63 1.70 1b3rD1 MET 37 HG3 -0.30 -0.03 0.04 -0.04 2.56 2.23 1b3rD1 MET 37 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.94 1b3rD1 TYR 38 H -0.02 0.43 0.13 -0.55 8.29 8.28 1b3rD1 TYR 38 HA 0.01 0.12 0.98 -0.75 4.56 4.92 1b3rD1 TYR 38 HB2 0.01 0.08 0.05 -0.04 3.06 3.17 1b3rD1 TYR 38 HB3 0.03 -0.05 0.16 -0.04 2.98 3.07 1b3rD1 TYR 38 HD2 0.02 0.05 0.04 -0.04 7.15 7.22 1b3rD1 TYR 38 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.73 1b3rD1 SER 39 H 0.04 0.68 0.25 -0.55 8.46 8.88 1b3rD1 SER 39 HA 0.05 0.30 0.48 -0.75 4.49 4.57 1b3rD1 SER 39 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1b3rD1 SER 39 HB3 0.02 -0.13 0.11 -0.04 3.93 3.89 1b3rD1 ALA 40 H 0.01 0.09 -0.18 -0.55 8.40 7.78 1b3rD1 ALA 40 HA 0.02 0.12 0.57 -0.75 4.34 4.29 1b3rD1 ALA 40 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1b3rD1 SER 41 H 0.05 0.03 -0.22 -0.55 8.46 7.77 1b3rD1 SER 41 HA 0.05 0.05 0.32 -0.75 4.49 4.16 1b3rD1 SER 41 HB2 0.10 0.01 0.02 -0.04 3.95 4.04 1b3rD1 SER 41 HB3 0.06 -0.06 0.07 -0.04 3.93 3.96 1b3rD1 LYS 42 H 0.08 0.23 -0.49 -0.55 8.42 7.69 1b3rD1 LYS 42 HA 0.07 0.01 0.22 -0.75 4.32 3.87 1b3rD1 LYS 42 HB2 0.05 0.04 -0.35 -0.04 1.87 1.57 1b3rD1 LYS 42 HB3 0.06 -0.11 0.11 -0.04 1.79 1.81 1b3rD1 LYS 42 HG2 0.03 -0.12 -0.09 -0.04 1.46 1.25 1b3rD1 LYS 42 HG3 0.04 -0.03 -0.32 -0.04 1.46 1.10 1b3rD1 LYS 42 HD2 0.04 0.29 -0.12 -0.04 1.69 1.85 1b3rD1 LYS 42 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 1b3rD1 LYS 42 HE2 0.02 -0.11 0.07 -0.04 2.99 2.93 1b3rD1 LYS 42 HE3 0.02 -0.14 0.01 -0.04 2.99 2.84 1b3rD1 PRO 43 HA 0.10 0.14 0.48 -0.51 4.44 4.66 1b3rD1 PRO 43 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 1b3rD1 PRO 43 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 1b3rD1 PRO 43 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1b3rD1 PRO 43 HG3 -0.17 -0.04 0.04 -0.04 2.03 1.82 1b3rD1 PRO 43 HD2 0.13 0.20 0.23 -0.04 3.68 4.20 1b3rD1 PRO 43 HD3 0.20 0.02 -0.00 -0.04 3.65 3.82 1b3rD1 LEU 44 H 0.07 0.44 -0.18 -0.55 8.37 8.16 1b3rD1 LEU 44 HA 0.15 0.12 0.45 -0.75 4.35 4.32 1b3rD1 LEU 44 HB2 -0.05 0.12 -0.24 -0.04 1.64 1.43 1b3rD1 LEU 44 HB3 -0.24 -0.12 -0.07 -0.04 1.64 1.17 1b3rD1 LEU 44 HG -0.00 -0.02 -0.14 -0.04 1.64 1.43 1b3rD1 LEU 44 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 1b3rD1 LEU 44 HD23 -0.11 -0.02 -0.28 -0.04 0.89 0.45 1b3rD1 LYS 45 H 0.18 0.36 -0.65 -0.55 8.42 7.75 1b3rD1 LYS 45 HA 0.06 0.19 0.49 -0.75 4.32 4.31 1b3rD1 LYS 45 HB2 0.09 0.11 0.19 -0.04 1.87 2.22 1b3rD1 LYS 45 HB3 0.15 0.03 0.17 -0.04 1.79 2.10 1b3rD1 LYS 45 HG2 0.10 -0.03 -0.21 -0.04 1.46 1.28 1b3rD1 LYS 45 HG3 0.06 -0.05 0.04 -0.04 1.46 1.47 1b3rD1 LYS 45 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 1b3rD1 LYS 45 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 1b3rD1 LYS 45 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 1b3rD1 LYS 45 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 1b3rD1 GLY 46 H 0.02 0.39 0.32 -0.55 8.43 8.61 1b3rD1 GLY 46 HA2 0.08 -0.07 0.36 -0.51 4.01 3.87 1b3rD1 GLY 46 HA3 0.37 0.17 0.77 -0.51 4.01 4.82 1b3rD1 ALA 47 H -0.44 0.60 -0.19 -0.55 8.40 7.82 1b3rD1 ALA 47 HA -1.33 0.06 0.47 -0.75 4.34 2.78 1b3rD1 ALA 47 HB3 -1.63 -0.00 -0.01 -0.04 1.41 -0.27 1b3rD1 ARG 48 H -0.57 0.15 0.07 -0.55 8.46 7.55 1b3rD1 ARG 48 HA -0.55 0.19 0.84 -0.75 4.34 4.07 1b3rD1 ARG 48 HB2 -0.76 -0.11 0.24 -0.04 1.90 1.22 1b3rD1 ARG 48 HB3 -2.49 0.01 -0.03 -0.04 1.80 -0.75 1b3rD1 ARG 48 HG2 -0.44 0.02 -0.18 -0.04 1.67 1.03 1b3rD1 ARG 48 HG3 -0.37 0.16 -0.13 -0.04 1.67 1.29 1b3rD1 ARG 48 HD2 -0.54 -0.09 -0.14 -0.04 3.22 2.41 1b3rD1 ARG 48 HD3 -0.18 -0.06 -0.14 -0.04 3.22 2.80 1b3rD1 ILE 49 H -0.14 0.72 0.11 -0.55 8.25 8.38 1b3rD1 ILE 49 HA -0.11 0.15 0.79 -0.75 4.18 4.26 1b3rD1 ILE 49 HB 0.06 -0.00 0.00 -0.04 1.89 1.91 1b3rD1 ILE 49 HG12 -0.21 -0.01 -0.20 -0.04 1.49 1.02 1b3rD1 ILE 49 HG13 -0.24 0.06 -0.19 -0.04 1.21 0.80 1b3rD1 ILE 49 HG23 0.01 -0.04 -0.37 -0.04 0.93 0.50 1b3rD1 ILE 49 HD13 -0.10 -0.01 -0.17 -0.04 0.88 0.56 1b3rD1 ALA 50 H -0.03 0.56 0.37 -0.55 8.40 8.75 1b3rD1 ALA 50 HA 0.02 0.24 0.89 -0.75 4.34 4.74 1b3rD1 ALA 50 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.39 1b3rD1 GLY 51 H -0.29 0.72 0.39 -0.55 8.43 8.70 1b3rD1 GLY 51 HA2 -0.71 0.31 1.11 -0.51 4.01 4.22 1b3rD1 GLY 51 HA3 -1.99 -0.03 0.33 -0.51 4.01 1.82 1b3rD1 CYS 52 H -0.69 0.52 0.21 -0.55 8.50 7.99 1b3rD1 CYS 52 HA -0.52 0.29 0.72 -0.75 4.58 4.31 1b3rD1 CYS 52 HB2 -0.31 0.11 -0.05 -0.04 2.97 2.68 1b3rD1 CYS 52 HB3 -0.27 -0.25 0.25 -0.04 2.97 2.66 1b3rD1 LEU 53 H -0.41 0.82 0.07 -0.55 8.37 8.31 1b3rD1 LEU 53 HA -0.23 -0.03 0.54 -0.75 4.35 3.88 1b3rD1 LEU 53 HB2 -0.13 0.06 -0.50 -0.04 1.64 1.04 1b3rD1 LEU 53 HB3 0.51 0.08 -0.17 -0.04 1.64 2.02 1b3rD1 LEU 53 HG 0.01 -0.08 -0.00 -0.04 1.64 1.53 1b3rD1 LEU 53 HD13 0.05 0.02 -0.16 -0.04 0.93 0.80 1b3rD1 LEU 53 HD23 0.17 -0.03 -0.13 -0.04 0.89 0.86 1b3rD1 HIS 54 H -0.54 0.14 0.04 -0.55 8.41 7.51 1b3rD1 HIS 54 HA 0.07 -0.18 0.30 -0.75 4.63 4.07 1b3rD1 HIS 54 HB2 0.13 0.03 0.01 -0.04 3.26 3.39 1b3rD1 HIS 54 HB3 0.08 0.05 -0.17 -0.04 3.20 3.12 1b3rD1 HIS 54 HD2 0.00 -0.13 -0.07 -0.04 6.97 6.73 1b3rD1 HIS 54 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1b3rD1 MET 55 H 0.16 -0.01 0.05 -0.55 8.47 8.12 1b3rD1 MET 55 HA 0.11 0.20 0.49 -0.75 4.52 4.56 1b3rD1 MET 55 HB2 0.20 0.13 -0.12 -0.04 2.15 2.32 1b3rD1 MET 55 HB3 0.09 -0.14 0.05 -0.04 2.03 2.00 1b3rD1 MET 55 HG2 0.04 0.05 -0.16 -0.04 2.63 2.52 1b3rD1 MET 55 HG3 -0.01 -0.10 -0.26 -0.04 2.56 2.15 1b3rD1 MET 55 HE3 -0.17 0.03 -0.21 -0.04 2.10 1.72 1b3rD1 THR 56 H 0.05 0.33 0.19 -0.55 8.28 8.30 1b3rD1 THR 56 HA 0.01 0.17 0.95 -0.75 4.39 4.77 1b3rD1 THR 56 HB 0.06 -0.03 0.15 -0.04 4.32 4.46 1b3rD1 THR 56 HG23 0.12 0.07 -0.30 -0.04 1.22 1.06 1b3rD1 VAL 57 H -0.03 0.23 0.16 -0.55 8.24 8.05 1b3rD1 VAL 57 HA -0.17 0.14 0.40 -0.75 4.13 3.74 1b3rD1 VAL 57 HB -0.02 -0.04 0.17 -0.04 2.12 2.19 1b3rD1 VAL 57 HG13 -0.06 0.05 -0.20 -0.04 0.97 0.71 1b3rD1 VAL 57 HG23 -0.18 0.02 0.07 -0.04 0.95 0.83 1b3rD1 GLU 58 H 0.05 0.10 -0.07 -0.55 8.60 8.13 1b3rD1 GLU 58 HA 0.08 0.15 0.25 -0.75 4.29 4.01 1b3rD1 GLU 58 HB2 0.21 -0.05 0.03 -0.04 2.09 2.23 1b3rD1 GLU 58 HB3 0.24 0.06 -0.05 -0.04 1.99 2.19 1b3rD1 GLU 58 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 1b3rD1 GLU 58 HG3 0.05 0.06 0.03 -0.04 2.34 2.43 1b3rD1 THR 59 H 0.09 -0.04 -0.47 -0.55 8.28 7.31 1b3rD1 THR 59 HA -0.39 0.09 0.39 -0.75 4.39 3.72 1b3rD1 THR 59 HB -0.06 -0.20 0.12 -0.04 4.32 4.13 1b3rD1 THR 59 HG23 -0.22 0.04 -0.18 -0.04 1.22 0.83 1b3rD1 ALA 60 H -0.14 0.44 -0.31 -0.55 8.40 7.84 1b3rD1 ALA 60 HA -0.35 0.05 0.34 -0.75 4.34 3.63 1b3rD1 ALA 60 HB3 -0.19 0.04 0.05 -0.04 1.41 1.27 1b3rD1 VAL 61 H -0.10 0.42 -0.18 -0.55 8.24 7.83 1b3rD1 VAL 61 HA -0.09 0.07 0.21 -0.75 4.13 3.56 1b3rD1 VAL 61 HB 0.01 0.06 0.02 -0.04 2.12 2.17 1b3rD1 VAL 61 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1b3rD1 VAL 61 HG23 -0.03 0.06 -0.04 -0.04 0.95 0.89 1b3rD1 LEU 62 H -0.12 0.30 -0.40 -0.55 8.37 7.61 1b3rD1 LEU 62 HA -0.08 0.01 0.27 -0.75 4.35 3.79 1b3rD1 LEU 62 HB2 -0.25 -0.08 0.04 -0.04 1.64 1.31 1b3rD1 LEU 62 HB3 -0.49 0.18 0.14 -0.04 1.64 1.43 1b3rD1 LEU 62 HG -0.33 0.08 -0.33 -0.04 1.64 1.01 1b3rD1 LEU 62 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 1b3rD1 LEU 62 HD23 -0.46 -0.03 -0.08 -0.04 0.89 0.28 1b3rD1 ILE 63 H -0.48 0.55 -0.18 -0.55 8.25 7.59 1b3rD1 ILE 63 HA -0.48 -0.03 0.17 -0.75 4.18 3.09 1b3rD1 ILE 63 HB -0.44 0.09 0.08 -0.04 1.89 1.59 1b3rD1 ILE 63 HG12 -2.09 -0.03 -0.09 -0.04 1.49 -0.76 1b3rD1 ILE 63 HG13 -1.11 0.30 0.06 -0.04 1.21 0.41 1b3rD1 ILE 63 HG23 -0.33 0.00 -0.22 -0.04 0.93 0.34 1b3rD1 ILE 63 HD13 -1.03 -0.04 -0.17 -0.04 0.88 -0.40 1b3rD1 GLU 64 H -0.21 0.59 -0.20 -0.55 8.60 8.24 1b3rD1 GLU 64 HA -0.11 0.07 0.39 -0.75 4.29 3.88 1b3rD1 GLU 64 HB2 -0.10 0.05 0.01 -0.04 2.09 2.01 1b3rD1 GLU 64 HB3 -0.08 0.00 0.01 -0.04 1.99 1.89 1b3rD1 GLU 64 HG2 -0.11 0.04 -0.04 -0.04 2.34 2.18 1b3rD1 GLU 64 HG3 -0.15 0.04 -0.06 -0.04 2.34 2.13 1b3rD1 THR 65 H -0.11 0.49 -0.36 -0.55 8.28 7.75 1b3rD1 THR 65 HA -0.03 0.04 0.45 -0.75 4.39 4.10 1b3rD1 THR 65 HB -0.06 0.18 0.21 -0.04 4.32 4.61 1b3rD1 THR 65 HG23 0.00 -0.03 -0.15 -0.04 1.22 1.01 1b3rD1 LEU 66 H -0.09 0.47 -0.05 -0.55 8.37 8.15 1b3rD1 LEU 66 HA -0.04 0.02 0.28 -0.75 4.35 3.86 1b3rD1 LEU 66 HB2 -0.08 0.13 0.02 -0.04 1.64 1.68 1b3rD1 LEU 66 HB3 -0.04 0.02 -0.14 -0.04 1.64 1.44 1b3rD1 LEU 66 HG -0.05 -0.02 -0.11 -0.04 1.64 1.42 1b3rD1 LEU 66 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.78 1b3rD1 LEU 66 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1b3rD1 VAL 67 H -0.08 0.48 -0.35 -0.55 8.24 7.74 1b3rD1 VAL 67 HA -0.03 0.23 0.35 -0.75 4.13 3.92 1b3rD1 VAL 67 HB -0.07 -0.02 0.14 -0.04 2.12 2.13 1b3rD1 VAL 67 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.74 1b3rD1 VAL 67 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.80 1b3rD1 ALA 68 H -0.03 0.49 -0.19 -0.55 8.40 8.12 1b3rD1 ALA 68 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1b3rD1 ALA 68 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1b3rD1 LEU 69 H -0.01 0.28 -0.79 -0.55 8.37 7.31 1b3rD1 LEU 69 HA 0.05 0.22 0.75 -0.75 4.35 4.62 1b3rD1 LEU 69 HB2 -0.00 0.13 0.05 -0.04 1.64 1.77 1b3rD1 LEU 69 HB3 0.02 -0.20 0.12 -0.04 1.64 1.54 1b3rD1 LEU 69 HG 0.12 0.01 -0.12 -0.04 1.64 1.61 1b3rD1 LEU 69 HD13 0.07 0.11 -0.39 -0.04 0.93 0.68 1b3rD1 LEU 69 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.67 1b3rD1 GLY 70 H 0.00 0.39 -0.38 -0.55 8.43 7.90 1b3rD1 GLY 70 HA2 0.01 0.03 0.23 -0.51 4.01 3.78 1b3rD1 GLY 70 HA3 0.03 0.08 0.47 -0.51 4.01 4.08 1b3rD1 ALA 71 H -0.04 0.23 -0.14 -0.55 8.40 7.90 1b3rD1 ALA 71 HA -0.17 0.30 0.72 -0.75 4.34 4.44 1b3rD1 ALA 71 HB3 -0.13 -0.03 -0.18 -0.04 1.41 1.02 1b3rD1 GLU 72 H -0.16 0.72 0.28 -0.55 8.60 8.89 1b3rD1 GLU 72 HA 0.06 0.09 0.74 -0.75 4.29 4.42 1b3rD1 GLU 72 HB2 -0.15 -0.05 0.28 -0.04 2.09 2.12 1b3rD1 GLU 72 HB3 0.21 -0.05 0.07 -0.04 1.99 2.17 1b3rD1 GLU 72 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1b3rD1 GLU 72 HG3 -0.08 0.12 -0.04 -0.04 2.34 2.31 1b3rD1 VAL 73 H 0.13 0.22 0.14 -0.55 8.24 8.17 1b3rD1 VAL 73 HA 0.28 0.42 1.13 -0.75 4.13 5.21 1b3rD1 VAL 73 HB 0.07 -0.05 -0.10 -0.04 2.12 2.00 1b3rD1 VAL 73 HG13 0.36 -0.01 -0.18 -0.04 0.97 1.09 1b3rD1 VAL 73 HG23 0.04 0.02 -0.47 -0.04 0.95 0.50 1b3rD1 ARG 74 H 0.21 0.65 0.39 -0.55 8.46 9.16 1b3rD1 ARG 74 HA 0.06 0.23 0.85 -0.75 4.34 4.73 1b3rD1 ARG 74 HB2 -0.18 0.05 0.20 -0.04 1.90 1.93 1b3rD1 ARG 74 HB3 -0.04 -0.02 0.10 -0.04 1.80 1.79 1b3rD1 ARG 74 HG2 -0.29 0.06 -0.04 -0.04 1.67 1.36 1b3rD1 ARG 74 HG3 -1.15 -0.07 -0.31 -0.04 1.67 0.10 1b3rD1 ARG 74 HD2 -1.24 -0.04 -0.33 -0.04 3.22 1.57 1b3rD1 ARG 74 HD3 -0.37 -0.01 0.01 -0.04 3.22 2.80 1b3rD1 TRP 75 H 0.23 0.71 0.36 -0.55 7.97 8.72 1b3rD1 TRP 75 HE1 -0.10 0.13 -0.15 -0.04 10.20 10.04 1b3rD1 TRP 75 HA -0.03 0.35 1.13 -0.75 4.62 5.31 1b3rD1 TRP 75 HB2 -0.06 0.03 -0.34 -0.04 3.23 2.82 1b3rD1 TRP 75 HB3 -0.05 -0.12 -0.14 -0.04 3.23 2.88 1b3rD1 TRP 75 HD1 -0.05 -0.13 -0.21 -0.04 7.22 6.79 1b3rD1 TRP 75 HE3 -0.06 0.15 -0.19 -0.04 7.59 7.45 1b3rD1 TRP 75 HZ2 -0.22 -0.11 -0.18 -0.04 7.44 6.89 1b3rD1 TRP 75 HZ3 -0.09 0.07 -0.17 -0.04 7.13 6.90 1b3rD1 TRP 75 HH2 -0.16 -0.03 -0.15 -0.04 7.19 6.81 1b3rD1 SER 76 H -0.44 0.48 0.36 -0.55 8.46 8.31 1b3rD1 SER 76 HA 0.12 0.07 0.43 -0.75 4.49 4.36 1b3rD1 SER 76 HB2 -0.04 -0.13 0.08 -0.04 3.95 3.82 1b3rD1 SER 76 HB3 -0.03 0.25 -0.12 -0.04 3.93 3.99 1b3rD1 SER 77 H 0.04 0.20 0.12 -0.55 8.46 8.27 1b3rD1 SER 77 HA 0.07 0.28 0.23 -0.75 4.49 4.32 1b3rD1 SER 77 HB2 0.00 0.07 0.13 -0.04 3.95 4.12 1b3rD1 SER 77 HB3 -0.03 0.10 0.12 -0.04 3.93 4.08 1b3rD1 CYS 78 H -0.03 0.05 0.02 -0.55 8.50 8.00 1b3rD1 CYS 78 HA 0.17 0.22 0.48 -0.75 4.58 4.69 1b3rD1 CYS 78 HB2 -0.09 0.09 0.22 -0.04 2.97 3.15 1b3rD1 CYS 78 HB3 -0.18 0.08 -0.42 -0.04 2.97 2.41 1b3rD1 ASN 79 H -0.13 0.23 0.09 -0.55 8.53 8.17 1b3rD1 ASN 79 HD21 -0.03 0.07 0.08 -0.04 7.03 7.11 1b3rD1 ASN 79 HD22 -0.05 0.12 0.13 -0.04 7.74 7.90 1b3rD1 ASN 79 HA -0.24 0.18 0.53 -0.75 4.76 4.48 1b3rD1 ASN 79 HB2 0.16 0.22 -0.05 -0.04 2.88 3.17 1b3rD1 ASN 79 HB3 0.21 -0.12 0.04 -0.04 2.79 2.88 1b3rD1 ILE 80 H -0.28 0.23 0.14 -0.55 8.25 7.80 1b3rD1 ILE 80 HA -0.39 0.18 0.62 -0.75 4.18 3.83 1b3rD1 ILE 80 HB -0.61 0.07 0.12 -0.04 1.89 1.43 1b3rD1 ILE 80 HG12 -0.24 -0.10 0.15 -0.04 1.49 1.26 1b3rD1 ILE 80 HG13 -0.72 -0.03 0.05 -0.04 1.21 0.47 1b3rD1 ILE 80 HG23 -0.36 0.01 -0.14 -0.04 0.93 0.40 1b3rD1 ILE 80 HD13 -0.21 0.04 0.01 -0.04 0.88 0.69 1b3rD1 PHE 81 H 0.06 -0.01 -0.06 -0.55 8.34 7.77 1b3rD1 PHE 81 HA -0.02 0.05 1.03 -0.75 4.62 4.94 1b3rD1 PHE 81 HB2 -0.02 -0.03 0.06 -0.04 3.15 3.12 1b3rD1 PHE 81 HB3 0.01 0.13 0.01 -0.04 3.06 3.17 1b3rD1 PHE 81 HD2 -0.02 -0.02 0.03 -0.04 7.28 7.23 1b3rD1 PHE 81 HE2 -0.00 0.05 -0.00 -0.04 7.38 7.39 1b3rD1 PHE 81 HZ 0.01 0.06 -0.01 -0.04 7.32 7.33 1b3rD1 SER 82 H 0.12 -0.07 -0.04 -0.55 8.46 7.93 1b3rD1 SER 82 HA 0.05 0.14 0.27 -0.75 4.49 4.20 1b3rD1 SER 82 HB2 -0.01 0.04 -0.07 -0.04 3.95 3.87 1b3rD1 SER 82 HB3 -0.04 0.02 0.07 -0.04 3.93 3.95 1b3rD1 THR 83 H 0.06 0.01 -0.59 -0.55 8.28 7.21 1b3rD1 THR 83 HA 0.08 0.19 0.42 -0.75 4.39 4.33 1b3rD1 THR 83 HB 0.06 -0.14 0.01 -0.04 4.32 4.20 1b3rD1 THR 83 HG23 -0.05 -0.00 -0.25 -0.04 1.22 0.88 1b3rD1 GLN 84 H 0.06 0.58 0.41 -0.55 8.47 8.98 1b3rD1 GLN 84 HE21 0.08 0.04 0.06 -0.04 6.97 7.11 1b3rD1 GLN 84 HE22 0.08 0.10 0.05 -0.04 7.69 7.88 1b3rD1 GLN 84 HA 0.09 0.14 0.65 -0.75 4.36 4.48 1b3rD1 GLN 84 HB2 0.01 -0.15 0.27 -0.04 2.15 2.25 1b3rD1 GLN 84 HB3 0.19 0.01 0.12 -0.04 2.02 2.29 1b3rD1 GLN 84 HG2 0.07 0.14 0.07 -0.04 2.40 2.65 1b3rD1 GLN 84 HG3 0.06 0.10 0.22 -0.04 2.39 2.73 1b3rD1 ASP 85 H 0.10 0.32 0.25 -0.55 8.40 8.53 1b3rD1 ASP 85 HA 0.09 0.07 0.30 -0.75 4.63 4.34 1b3rD1 ASP 85 HB2 0.11 0.08 0.18 -0.04 2.71 3.04 1b3rD1 ASP 85 HB3 0.12 0.04 0.06 -0.04 2.70 2.88 1b3rD1 HIS 86 H 0.12 0.17 -0.09 -0.55 8.41 8.07 1b3rD1 HIS 86 HA -0.14 0.06 0.45 -0.75 4.63 4.25 1b3rD1 HIS 86 HB2 -0.73 0.13 0.01 -0.04 3.26 2.63 1b3rD1 HIS 86 HB3 -0.98 0.04 0.07 -0.04 3.20 2.28 1b3rD1 HIS 86 HD2 -1.92 0.13 -0.23 -0.04 6.97 4.90 1b3rD1 HIS 86 HE1 -0.23 -0.02 0.02 -0.04 7.75 7.48 1b3rD1 ALA 87 H -0.20 0.21 -0.36 -0.55 8.40 7.51 1b3rD1 ALA 87 HA -0.43 0.10 0.37 -0.75 4.34 3.63 1b3rD1 ALA 87 HB3 -0.27 0.08 -0.16 -0.04 1.41 1.01 1b3rD1 ALA 88 H -0.07 0.46 -0.11 -0.55 8.40 8.14 1b3rD1 ALA 88 HA -0.07 0.05 0.25 -0.75 4.34 3.81 1b3rD1 ALA 88 HB3 0.05 0.03 0.00 -0.04 1.41 1.44 1b3rD1 ALA 89 H -0.05 0.56 -0.25 -0.55 8.40 8.12 1b3rD1 ALA 89 HA -0.12 0.01 0.32 -0.75 4.34 3.80 1b3rD1 ALA 89 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1b3rD1 ALA 90 H -0.13 0.42 -0.28 -0.55 8.40 7.86 1b3rD1 ALA 90 HA -0.09 0.01 0.43 -0.75 4.34 3.95 1b3rD1 ALA 90 HB3 -0.13 0.03 0.08 -0.04 1.41 1.36 1b3rD1 ILE 91 H -0.15 0.39 -0.23 -0.55 8.25 7.71 1b3rD1 ILE 91 HA -0.14 0.08 0.37 -0.75 4.18 3.73 1b3rD1 ILE 91 HB -0.16 0.08 0.11 -0.04 1.89 1.88 1b3rD1 ILE 91 HG12 -0.19 0.03 -0.02 -0.04 1.49 1.27 1b3rD1 ILE 91 HG13 -0.25 -0.09 -0.09 -0.04 1.21 0.73 1b3rD1 ILE 91 HG23 -0.17 0.04 -0.22 -0.04 0.93 0.53 1b3rD1 ILE 91 HD13 -0.22 0.01 -0.06 -0.04 0.88 0.57 1b3rD1 ALA 92 H -0.20 0.44 -0.07 -0.55 8.40 8.03 1b3rD1 ALA 92 HA -0.25 0.42 0.50 -0.75 4.34 4.26 1b3rD1 ALA 92 HB3 -0.73 -0.01 0.12 -0.04 1.41 0.75 1b3rD1 LYS 93 H -0.20 0.49 -0.20 -0.55 8.42 7.95 1b3rD1 LYS 93 HA -0.10 0.01 0.36 -0.75 4.32 3.84 1b3rD1 LYS 93 HB2 -0.09 -0.05 0.13 -0.04 1.87 1.83 1b3rD1 LYS 93 HB3 -0.08 0.05 0.17 -0.04 1.79 1.88 1b3rD1 LYS 93 HG2 -0.03 0.08 0.01 -0.04 1.46 1.47 1b3rD1 LYS 93 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 1b3rD1 LYS 93 HD2 -0.01 -0.23 -0.13 -0.04 1.69 1.27 1b3rD1 LYS 93 HD3 -0.03 0.09 -0.11 -0.04 1.68 1.58 1b3rD1 LYS 93 HE2 -0.01 0.08 -0.06 -0.04 2.99 2.96 1b3rD1 LYS 93 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1b3rD1 ALA 94 H -0.10 0.33 -0.49 -0.55 8.40 7.59 1b3rD1 ALA 94 HA -0.04 0.08 0.69 -0.75 4.34 4.32 1b3rD1 ALA 94 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 1b3rD1 GLY 95 H -0.05 0.38 -0.44 -0.55 8.43 7.77 1b3rD1 GLY 95 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 1b3rD1 GLY 95 HA3 0.00 0.10 0.66 -0.51 4.01 4.26 1b3rD1 ILE 96 H -0.06 0.36 0.04 -0.55 8.25 8.04 1b3rD1 ILE 96 HA -0.01 0.29 0.87 -0.75 4.18 4.57 1b3rD1 ILE 96 HB -0.10 -0.12 -0.10 -0.04 1.89 1.53 1b3rD1 ILE 96 HG12 -0.04 0.10 -0.14 -0.04 1.49 1.37 1b3rD1 ILE 96 HG13 -0.06 0.03 -0.33 -0.04 1.21 0.81 1b3rD1 ILE 96 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.60 1b3rD1 ILE 96 HD13 -0.11 -0.04 -0.14 -0.04 0.88 0.55 1b3rD1 PRO 97 HA -0.12 0.27 0.68 -0.51 4.44 4.76 1b3rD1 PRO 97 HB2 0.05 -0.13 0.37 -0.04 2.28 2.53 1b3rD1 PRO 97 HB3 0.08 0.11 0.16 -0.04 2.02 2.33 1b3rD1 PRO 97 HG2 -0.02 0.01 0.18 -0.04 2.03 2.16 1b3rD1 PRO 97 HG3 0.02 0.06 0.16 -0.04 2.03 2.23 1b3rD1 PRO 97 HD2 0.01 0.39 0.37 -0.04 3.68 4.41 1b3rD1 PRO 97 HD3 0.01 0.31 0.39 -0.04 3.65 4.32 1b3rD1 VAL 98 H -0.19 0.34 0.31 -0.55 8.24 8.15 1b3rD1 VAL 98 HA 0.00 0.30 1.09 -0.75 4.13 4.77 1b3rD1 VAL 98 HB 0.03 -0.13 -0.14 -0.04 2.12 1.84 1b3rD1 VAL 98 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.69 1b3rD1 VAL 98 HG23 -0.13 0.07 0.07 -0.04 0.95 0.92 1b3rD1 PHE 99 H 0.17 0.85 0.27 -0.55 8.34 9.07 1b3rD1 PHE 99 HA 0.36 0.17 0.93 -0.75 4.62 5.32 1b3rD1 PHE 99 HB2 -0.11 0.10 0.31 -0.04 3.15 3.41 1b3rD1 PHE 99 HB3 -0.03 -0.09 0.16 -0.04 3.06 3.06 1b3rD1 PHE 99 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.16 1b3rD1 PHE 99 HE2 -0.04 0.06 -0.28 -0.04 7.38 7.08 1b3rD1 PHE 99 HZ -0.06 0.19 -0.34 -0.04 7.32 7.07 1b3rD1 ALA 100 H 0.38 0.51 0.03 -0.55 8.40 8.77 1b3rD1 ALA 100 HA -0.27 0.07 0.62 -0.75 4.34 4.01 1b3rD1 ALA 100 HB3 0.07 -0.03 -0.10 -0.04 1.41 1.30 1b3rD1 TRP 101 H -0.54 0.30 0.18 -0.55 7.97 7.37 1b3rD1 TRP 101 HE1 0.03 -0.03 -0.11 -0.04 10.20 10.05 1b3rD1 TRP 101 HA 0.06 0.00 0.54 -0.75 4.62 4.47 1b3rD1 TRP 101 HB2 0.06 0.07 0.11 -0.04 3.23 3.44 1b3rD1 TRP 101 HB3 0.08 -0.14 0.02 -0.04 3.23 3.15 1b3rD1 TRP 101 HD1 0.03 0.19 -0.35 -0.04 7.22 7.05 1b3rD1 TRP 101 HE3 0.18 0.14 -0.49 -0.04 7.59 7.38 1b3rD1 TRP 101 HZ2 0.10 -0.07 -0.05 -0.04 7.44 7.38 1b3rD1 TRP 101 HZ3 0.54 0.09 -0.16 -0.04 7.13 7.56 1b3rD1 TRP 101 HH2 0.66 0.07 -0.08 -0.04 7.19 7.80 1b3rD1 LYS 102 H 0.21 0.05 0.18 -0.55 8.42 8.31 1b3rD1 LYS 102 HA -0.00 0.07 0.77 -0.75 4.32 4.40 1b3rD1 LYS 102 HB2 0.11 0.30 0.27 -0.04 1.87 2.52 1b3rD1 LYS 102 HB3 0.15 -0.09 0.23 -0.04 1.79 2.04 1b3rD1 LYS 102 HG2 0.19 -0.01 -0.17 -0.04 1.46 1.43 1b3rD1 LYS 102 HG3 0.18 -0.01 0.24 -0.04 1.46 1.83 1b3rD1 LYS 102 HD2 0.12 0.03 0.04 -0.04 1.69 1.84 1b3rD1 LYS 102 HD3 0.13 -0.04 0.03 -0.04 1.68 1.76 1b3rD1 LYS 102 HE2 0.19 -0.01 -0.01 -0.04 2.99 3.12 1b3rD1 LYS 102 HE3 0.20 -0.04 -0.02 -0.04 2.99 3.08 1b3rD1 GLY 103 H -0.20 0.41 0.49 -0.55 8.43 8.58 1b3rD1 GLY 103 HA2 -0.46 -0.06 0.28 -0.51 4.01 3.26 1b3rD1 GLY 103 HA3 0.03 0.13 0.64 -0.51 4.01 4.29 1b3rD1 GLU 104 H -0.37 0.28 0.19 -0.55 8.60 8.15 1b3rD1 GLU 104 HA 0.14 0.14 0.52 -0.75 4.29 4.33 1b3rD1 GLU 104 HB2 -0.32 -0.13 0.02 -0.04 2.09 1.62 1b3rD1 GLU 104 HB3 -0.22 -0.03 -0.00 -0.04 1.99 1.70 1b3rD1 GLU 104 HG2 -2.29 -0.00 -0.03 -0.04 2.34 -0.03 1b3rD1 GLU 104 HG3 -0.75 0.36 0.17 -0.04 2.34 2.08 1b3rD1 THR 105 H 0.13 0.14 0.18 -0.55 8.28 8.18 1b3rD1 THR 105 HA -0.01 0.20 0.61 -0.75 4.39 4.44 1b3rD1 THR 105 HB 0.04 0.02 0.13 -0.04 4.32 4.47 1b3rD1 THR 105 HG23 0.07 0.07 0.06 -0.04 1.22 1.37 1b3rD1 ASP 106 H 0.01 0.25 0.17 -0.55 8.40 8.28 1b3rD1 ASP 106 HA 0.05 0.04 0.30 -0.75 4.63 4.26 1b3rD1 ASP 106 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 1b3rD1 ASP 106 HB3 0.06 0.06 0.07 -0.04 2.70 2.85 1b3rD1 GLU 107 H 0.06 0.03 -0.48 -0.55 8.60 7.67 1b3rD1 GLU 107 HA 0.08 0.14 0.40 -0.75 4.29 4.16 1b3rD1 GLU 107 HB2 0.06 -0.03 0.03 -0.04 2.09 2.11 1b3rD1 GLU 107 HB3 0.06 0.10 -0.00 -0.04 1.99 2.10 1b3rD1 GLU 107 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 1b3rD1 GLU 107 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.30 1b3rD1 GLU 108 H 0.13 0.13 -0.10 -0.55 8.60 8.21 1b3rD1 GLU 108 HA 0.28 0.14 0.41 -0.75 4.29 4.36 1b3rD1 GLU 108 HB2 0.24 -0.04 0.08 -0.04 2.09 2.33 1b3rD1 GLU 108 HB3 0.65 0.06 0.04 -0.04 1.99 2.70 1b3rD1 GLU 108 HG2 0.19 0.11 0.02 -0.04 2.34 2.62 1b3rD1 GLU 108 HG3 0.15 -0.08 0.07 -0.04 2.34 2.43 1b3rD1 TYR 109 H 0.18 0.36 -0.46 -0.55 8.29 7.82 1b3rD1 TYR 109 HA -0.10 0.03 0.36 -0.75 4.56 4.09 1b3rD1 TYR 109 HB2 -0.10 -0.04 -0.07 -0.04 3.06 2.81 1b3rD1 TYR 109 HB3 -0.03 0.23 0.07 -0.04 2.98 3.21 1b3rD1 TYR 109 HD2 -0.10 0.05 -0.08 -0.04 7.15 6.98 1b3rD1 TYR 109 HE2 -0.09 0.04 -0.29 -0.04 6.85 6.47 1b3rD1 LEU 110 H 0.08 0.36 -0.10 -0.55 8.37 8.16 1b3rD1 LEU 110 HA -0.26 0.00 0.33 -0.75 4.35 3.67 1b3rD1 LEU 110 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 1b3rD1 LEU 110 HB3 0.06 0.10 0.06 -0.04 1.64 1.82 1b3rD1 LEU 110 HG -0.05 -0.05 0.02 -0.04 1.64 1.52 1b3rD1 LEU 110 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1b3rD1 LEU 110 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1b3rD1 TRP 111 H 0.23 0.28 -0.36 -0.55 7.97 7.58 1b3rD1 TRP 111 HE1 -0.02 0.04 -0.06 -0.04 10.20 10.12 1b3rD1 TRP 111 HA -0.05 0.06 0.36 -0.75 4.62 4.24 1b3rD1 TRP 111 HB2 0.03 0.00 0.06 -0.04 3.23 3.28 1b3rD1 TRP 111 HB3 0.07 0.04 0.13 -0.04 3.23 3.44 1b3rD1 TRP 111 HD1 -0.01 0.00 -0.02 -0.04 7.22 7.15 1b3rD1 TRP 111 HE3 0.32 0.09 -0.03 -0.04 7.59 7.94 1b3rD1 TRP 111 HZ2 0.06 0.05 -0.08 -0.04 7.44 7.44 1b3rD1 TRP 111 HZ3 0.86 -0.05 -0.08 -0.04 7.13 7.81 1b3rD1 TRP 111 HH2 0.36 0.01 -0.11 -0.04 7.19 7.41 1b3rD1 CYS 112 H 0.23 0.57 -0.10 -0.55 8.50 8.65 1b3rD1 CYS 112 HA -0.62 0.02 0.40 -0.75 4.58 3.63 1b3rD1 CYS 112 HB2 -0.04 0.03 0.25 -0.04 2.97 3.17 1b3rD1 CYS 112 HB3 -0.03 0.11 0.19 -0.04 2.97 3.19 1b3rD1 ILE 113 H -0.30 0.45 -0.27 -0.55 8.25 7.58 1b3rD1 ILE 113 HA -0.29 -0.00 0.33 -0.75 4.18 3.46 1b3rD1 ILE 113 HB -0.32 0.18 0.14 -0.04 1.89 1.85 1b3rD1 ILE 113 HG12 -0.35 -0.04 -0.05 -0.04 1.49 1.01 1b3rD1 ILE 113 HG13 -0.63 0.08 -0.03 -0.04 1.21 0.59 1b3rD1 ILE 113 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.47 1b3rD1 ILE 113 HD13 -0.58 -0.05 -0.15 -0.04 0.88 0.06 1b3rD1 GLU 114 H -0.29 0.48 -0.10 -0.55 8.60 8.15 1b3rD1 GLU 114 HA -0.25 -0.03 0.21 -0.75 4.29 3.46 1b3rD1 GLU 114 HB2 -0.38 0.20 0.16 -0.04 2.09 2.03 1b3rD1 GLU 114 HB3 -0.18 -0.02 0.02 -0.04 1.99 1.77 1b3rD1 GLU 114 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 1b3rD1 GLU 114 HG3 -0.10 0.30 0.11 -0.04 2.34 2.61 1b3rD1 GLN 115 H -0.75 0.37 -0.48 -0.55 8.47 7.06 1b3rD1 GLN 115 HE21 -0.25 -0.03 -0.06 -0.04 6.97 6.59 1b3rD1 GLN 115 HE22 -0.62 0.06 -0.03 -0.04 7.69 7.06 1b3rD1 GLN 115 HA -0.62 0.02 0.33 -0.75 4.36 3.33 1b3rD1 GLN 115 HB2 -1.72 0.13 0.09 -0.04 2.15 0.61 1b3rD1 GLN 115 HB3 -2.34 -0.00 -0.00 -0.04 2.02 -0.36 1b3rD1 GLN 115 HG2 -1.79 0.22 0.04 -0.04 2.40 0.83 1b3rD1 GLN 115 HG3 -2.23 -0.11 -0.07 -0.04 2.39 -0.06 1b3rD1 THR 116 H -0.41 0.51 -0.14 -0.55 8.28 7.70 1b3rD1 THR 116 HA -0.22 0.09 0.30 -0.75 4.39 3.81 1b3rD1 THR 116 HB -0.13 -0.04 0.01 -0.04 4.32 4.12 1b3rD1 THR 116 HG23 -0.08 0.05 -0.13 -0.04 1.22 1.02 1b3rD1 LEU 117 H -0.30 0.42 -0.64 -0.55 8.37 7.30 1b3rD1 LEU 117 HA -0.22 0.04 0.48 -0.75 4.35 3.89 1b3rD1 LEU 117 HB2 -0.42 0.16 0.06 -0.04 1.64 1.39 1b3rD1 LEU 117 HB3 -0.60 -0.08 0.08 -0.04 1.64 1.00 1b3rD1 LEU 117 HG -0.30 0.11 -0.12 -0.04 1.64 1.28 1b3rD1 LEU 117 HD13 -0.55 -0.02 -0.07 -0.04 0.93 0.25 1b3rD1 LEU 117 HD23 -0.22 -0.04 -0.15 -0.04 0.89 0.44 1b3rD1 HIS 118 H -0.21 0.37 -0.15 -0.55 8.41 7.87 1b3rD1 HIS 118 HA 0.14 0.09 1.05 -0.75 4.63 5.16 1b3rD1 HIS 118 HB2 -0.11 0.00 0.01 -0.04 3.26 3.12 1b3rD1 HIS 118 HB3 -0.01 0.05 -0.11 -0.04 3.20 3.09 1b3rD1 HIS 118 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 1b3rD1 HIS 118 HE1 -0.23 -0.03 -0.06 -0.04 7.75 7.38 1b3rD1 PHE 119 H 0.42 0.59 0.20 -0.55 8.34 8.99 1b3rD1 PHE 119 HA 0.02 0.16 0.80 -0.75 4.62 4.85 1b3rD1 PHE 119 HB2 -0.01 0.20 0.05 -0.04 3.15 3.36 1b3rD1 PHE 119 HB3 -0.00 -0.14 0.08 -0.04 3.06 2.95 1b3rD1 PHE 119 HD2 -0.04 -0.04 -0.15 -0.04 7.28 7.01 1b3rD1 PHE 119 HE2 -0.08 -0.01 -0.43 -0.04 7.38 6.81 1b3rD1 PHE 119 HZ -0.07 0.01 -0.66 -0.04 7.32 6.55 1b3rD1 LYS 120 H 0.14 0.18 0.16 -0.55 8.42 8.35 1b3rD1 LYS 120 HA 0.06 0.08 0.32 -0.75 4.32 4.03 1b3rD1 LYS 120 HB2 0.08 -0.01 0.11 -0.04 1.87 2.00 1b3rD1 LYS 120 HB3 0.05 0.02 0.02 -0.04 1.79 1.84 1b3rD1 LYS 120 HG2 0.04 0.01 0.06 -0.04 1.46 1.53 1b3rD1 LYS 120 HG3 0.06 0.02 0.12 -0.04 1.46 1.61 1b3rD1 LYS 120 HD2 0.04 0.02 0.04 -0.04 1.69 1.76 1b3rD1 LYS 120 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 1b3rD1 LYS 120 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 1b3rD1 LYS 120 HE3 0.03 0.05 0.04 -0.04 2.99 3.07 1b3rD1 ASP 121 H 0.12 0.04 -0.23 -0.55 8.40 7.78 1b3rD1 ASP 121 HA 0.04 0.14 0.76 -0.75 4.63 4.81 1b3rD1 ASP 121 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1b3rD1 ASP 121 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 1b3rD1 GLY 122 H 0.13 0.28 -0.35 -0.55 8.43 7.94 1b3rD1 GLY 122 HA2 0.08 -0.01 0.27 -0.51 4.01 3.84 1b3rD1 GLY 122 HA3 0.04 0.18 0.65 -0.51 4.01 4.37 1b3rD1 PRO 123 HA 0.10 0.06 0.75 -0.51 4.44 4.84 1b3rD1 PRO 123 HB2 -0.09 0.08 0.14 -0.04 2.28 2.37 1b3rD1 PRO 123 HB3 0.07 -0.06 0.15 -0.04 2.02 2.13 1b3rD1 PRO 123 HG2 -0.01 0.14 -0.04 -0.04 2.03 2.07 1b3rD1 PRO 123 HG3 0.03 -0.00 0.05 -0.04 2.03 2.07 1b3rD1 PRO 123 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 1b3rD1 PRO 123 HD3 0.08 0.07 0.18 -0.04 3.65 3.94 1b3rD1 LEU 124 H -0.04 0.45 0.27 -0.55 8.37 8.51 1b3rD1 LEU 124 HA -0.39 0.08 0.45 -0.75 4.35 3.73 1b3rD1 LEU 124 HB2 -0.02 0.05 0.19 -0.04 1.64 1.83 1b3rD1 LEU 124 HB3 0.20 0.09 0.13 -0.04 1.64 2.03 1b3rD1 LEU 124 HG -0.09 -0.00 -0.20 -0.04 1.64 1.31 1b3rD1 LEU 124 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 1b3rD1 LEU 124 HD23 -0.17 -0.03 0.13 -0.04 0.89 0.78 1b3rD1 ASN 125 H -0.29 0.37 0.38 -0.55 8.53 8.45 1b3rD1 ASN 125 HD21 -0.21 0.07 0.05 -0.04 7.03 6.89 1b3rD1 ASN 125 HD22 0.18 0.07 0.06 -0.04 7.74 8.01 1b3rD1 ASN 125 HA -0.05 0.34 0.89 -0.75 4.76 5.19 1b3rD1 ASN 125 HB2 0.07 0.06 0.34 -0.04 2.88 3.32 1b3rD1 ASN 125 HB3 -0.06 0.11 0.07 -0.04 2.79 2.87 1b3rD1 MET 126 H -0.14 0.28 0.17 -0.55 8.47 8.24 1b3rD1 MET 126 HA -0.04 0.11 0.75 -0.75 4.52 4.59 1b3rD1 MET 126 HB2 -0.24 0.06 -0.37 -0.04 2.15 1.56 1b3rD1 MET 126 HB3 -0.20 -0.09 -0.14 -0.04 2.03 1.56 1b3rD1 MET 126 HG2 -0.14 -0.01 -0.10 -0.04 2.63 2.33 1b3rD1 MET 126 HG3 -0.07 -0.03 -0.09 -0.04 2.56 2.33 1b3rD1 MET 126 HE3 0.31 0.06 -0.03 -0.04 2.10 2.39 1b3rD1 ILE 127 H -0.05 0.69 0.34 -0.55 8.25 8.67 1b3rD1 ILE 127 HA -0.10 0.31 1.12 -0.75 4.18 4.75 1b3rD1 ILE 127 HB -0.05 0.01 0.14 -0.04 1.89 1.95 1b3rD1 ILE 127 HG12 -0.08 0.04 -0.15 -0.04 1.49 1.26 1b3rD1 ILE 127 HG13 -0.06 0.03 -0.41 -0.04 1.21 0.74 1b3rD1 ILE 127 HG23 -0.10 -0.06 -0.23 -0.04 0.93 0.51 1b3rD1 ILE 127 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1b3rD1 LEU 128 H -0.17 0.72 0.27 -0.55 8.37 8.63 1b3rD1 LEU 128 HA -0.07 0.11 0.85 -0.75 4.35 4.48 1b3rD1 LEU 128 HB2 -0.04 0.10 -0.11 -0.04 1.64 1.55 1b3rD1 LEU 128 HB3 -0.24 -0.04 0.17 -0.04 1.64 1.49 1b3rD1 LEU 128 HG 0.02 0.01 -0.03 -0.04 1.64 1.59 1b3rD1 LEU 128 HD13 0.24 0.01 -0.15 -0.04 0.93 0.99 1b3rD1 LEU 128 HD23 -0.03 -0.03 -0.28 -0.04 0.89 0.51 1b3rD1 ASP 129 H -0.09 0.78 0.31 -0.55 8.40 8.85 1b3rD1 ASP 129 HA -0.21 0.25 1.15 -0.75 4.63 5.06 1b3rD1 ASP 129 HB2 -0.11 0.13 -0.09 -0.04 2.71 2.60 1b3rD1 ASP 129 HB3 -0.09 -0.04 0.06 -0.04 2.70 2.59 1b3rD1 ASP 130 H -0.15 0.44 0.20 -0.55 8.40 8.35 1b3rD1 ASP 130 HA -0.04 -0.03 0.89 -0.75 4.63 4.70 1b3rD1 ASP 130 HB2 -0.06 0.11 -0.03 -0.04 2.71 2.70 1b3rD1 ASP 130 HB3 -0.17 0.10 0.35 -0.04 2.70 2.93 1b3rD1 GLY 131 H -0.04 0.11 0.08 -0.55 8.43 8.02 1b3rD1 GLY 131 HA2 -0.02 -0.09 0.39 -0.51 4.01 3.77 1b3rD1 GLY 131 HA3 -0.03 0.35 1.00 -0.51 4.01 4.82 1b3rD1 GLY 132 H -0.06 0.09 -0.13 -0.55 8.43 7.79 1b3rD1 GLY 132 HA2 -0.06 0.08 0.30 -0.51 4.01 3.82 1b3rD1 GLY 132 HA3 -0.04 0.33 0.79 -0.51 4.01 4.58 1b3rD1 ASP 133 H -0.03 0.12 -0.40 -0.55 8.40 7.54 1b3rD1 ASP 133 HA -0.03 0.13 0.25 -0.75 4.63 4.22 1b3rD1 ASP 133 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.66 1b3rD1 ASP 133 HB3 -0.09 0.13 -0.09 -0.04 2.70 2.60 1b3rD1 LEU 134 H -0.11 0.01 -0.16 -0.55 8.37 7.57 1b3rD1 LEU 134 HA -0.13 0.16 0.33 -0.75 4.35 3.96 1b3rD1 LEU 134 HB2 -0.18 -0.08 0.07 -0.04 1.64 1.40 1b3rD1 LEU 134 HB3 -0.13 -0.03 -0.03 -0.04 1.64 1.42 1b3rD1 LEU 134 HG -0.20 0.05 -0.12 -0.04 1.64 1.33 1b3rD1 LEU 134 HD13 -0.25 -0.03 -0.27 -0.04 0.93 0.34 1b3rD1 LEU 134 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 1b3rD1 THR 135 H -0.06 -0.06 -0.27 -0.55 8.28 7.34 1b3rD1 THR 135 HA 0.06 0.15 0.20 -0.75 4.39 4.05 1b3rD1 THR 135 HB -0.03 0.09 -0.05 -0.04 4.32 4.28 1b3rD1 THR 135 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.09 1b3rD1 ASN 136 H -0.02 0.45 -0.33 -0.55 8.53 8.07 1b3rD1 ASN 136 HD21 -0.06 -0.01 -0.07 -0.04 7.03 6.85 1b3rD1 ASN 136 HD22 -0.04 0.05 0.02 -0.04 7.74 7.72 1b3rD1 ASN 136 HA -0.00 0.11 0.54 -0.75 4.76 4.65 1b3rD1 ASN 136 HB2 -0.02 -0.01 -0.00 -0.04 2.88 2.81 1b3rD1 ASN 136 HB3 -0.01 0.01 -0.07 -0.04 2.79 2.67 1b3rD1 LEU 137 H -0.01 0.65 -0.02 -0.55 8.37 8.44 1b3rD1 LEU 137 HA -0.00 -0.02 0.32 -0.75 4.35 3.90 1b3rD1 LEU 137 HB2 -0.05 -0.07 0.08 -0.04 1.64 1.56 1b3rD1 LEU 137 HB3 -0.04 0.11 0.16 -0.04 1.64 1.83 1b3rD1 LEU 137 HG 0.08 -0.02 -0.07 -0.04 1.64 1.59 1b3rD1 LEU 137 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 1b3rD1 LEU 137 HD23 0.04 0.02 -0.26 -0.04 0.89 0.65 1b3rD1 ILE 138 H 0.03 0.65 -0.12 -0.55 8.25 8.26 1b3rD1 ILE 138 HA 0.11 0.06 0.24 -0.75 4.18 3.84 1b3rD1 ILE 138 HB 0.00 0.04 -0.01 -0.04 1.89 1.89 1b3rD1 ILE 138 HG12 -0.08 -0.04 -0.07 -0.04 1.49 1.27 1b3rD1 ILE 138 HG13 -0.08 0.01 -0.12 -0.04 1.21 0.98 1b3rD1 ILE 138 HG23 -0.13 0.02 -0.26 -0.04 0.93 0.52 1b3rD1 ILE 138 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 1b3rD1 HIS 139 H 0.17 0.20 -0.57 -0.55 8.41 7.65 1b3rD1 HIS 139 HA -0.01 0.07 0.29 -0.75 4.63 4.23 1b3rD1 HIS 139 HB2 -0.02 0.03 0.21 -0.04 3.26 3.44 1b3rD1 HIS 139 HB3 -0.02 -0.00 -0.02 -0.04 3.20 3.12 1b3rD1 HIS 139 HD2 -0.01 0.27 0.02 -0.04 6.97 7.21 1b3rD1 HIS 139 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 1b3rD1 THR 140 H 0.07 0.66 0.07 -0.55 8.28 8.54 1b3rD1 THR 140 HA 0.01 0.07 0.43 -0.75 4.39 4.15 1b3rD1 THR 140 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 1b3rD1 THR 140 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.09 1b3rD1 LYS 141 H -0.07 0.52 -0.07 -0.55 8.42 8.25 1b3rD1 LYS 141 HA -0.21 0.21 1.02 -0.75 4.32 4.59 1b3rD1 LYS 141 HB2 -0.31 0.09 0.02 -0.04 1.87 1.63 1b3rD1 LYS 141 HB3 -0.52 -0.04 0.12 -0.04 1.79 1.31 1b3rD1 LYS 141 HG2 -0.08 -0.08 -0.10 -0.04 1.46 1.16 1b3rD1 LYS 141 HG3 -0.09 -0.08 -0.03 -0.04 1.46 1.23 1b3rD1 LYS 141 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.52 1b3rD1 LYS 141 HD3 -0.10 0.19 -0.20 -0.04 1.68 1.53 1b3rD1 LYS 141 HE2 -0.04 -0.04 -0.10 -0.04 2.99 2.77 1b3rD1 LYS 141 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.81 1b3rD1 HIS 142 H -0.07 0.35 -0.27 -0.55 8.41 7.88 1b3rD1 HIS 142 HA -0.02 0.08 0.58 -0.75 4.63 4.51 1b3rD1 HIS 142 HB2 -0.06 -0.03 0.13 -0.04 3.26 3.25 1b3rD1 HIS 142 HB3 -0.03 -0.08 0.20 -0.04 3.20 3.25 1b3rD1 HIS 142 HD2 -0.06 -0.07 -0.43 -0.04 6.97 6.37 1b3rD1 HIS 142 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 1b3rD1 PRO 143 HA -0.08 0.06 0.41 -0.51 4.44 4.31 1b3rD1 PRO 143 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.23 1b3rD1 PRO 143 HB3 -0.04 0.15 0.17 -0.04 2.02 2.26 1b3rD1 PRO 143 HG2 -0.02 -0.05 0.00 -0.04 2.03 1.92 1b3rD1 PRO 143 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 1b3rD1 PRO 143 HD2 -0.07 0.09 -0.24 -0.04 3.68 3.42 1b3rD1 PRO 143 HD3 -0.05 0.36 -0.09 -0.04 3.65 3.83 1b3rD1 GLN 144 H 0.01 0.11 -0.53 -0.55 8.47 7.52 1b3rD1 GLN 144 HE21 0.03 0.15 -0.01 -0.04 6.97 7.10 1b3rD1 GLN 144 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 1b3rD1 GLN 144 HA 0.00 0.06 0.35 -0.75 4.36 4.01 1b3rD1 GLN 144 HB2 0.04 0.06 -0.08 -0.04 2.15 2.13 1b3rD1 GLN 144 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 1b3rD1 GLN 144 HG2 0.03 0.01 -0.00 -0.04 2.40 2.40 1b3rD1 GLN 144 HG3 0.01 -0.02 0.00 -0.04 2.39 2.34 1b3rD1 LEU 145 H 0.01 0.47 -0.23 -0.55 8.37 8.07 1b3rD1 LEU 145 HA -0.02 0.13 0.51 -0.75 4.35 4.21 1b3rD1 LEU 145 HB2 -0.04 0.09 0.08 -0.04 1.64 1.72 1b3rD1 LEU 145 HB3 -0.07 0.04 0.06 -0.04 1.64 1.63 1b3rD1 LEU 145 HG 0.05 -0.08 0.06 -0.04 1.64 1.62 1b3rD1 LEU 145 HD13 -0.17 -0.00 0.04 -0.04 0.93 0.76 1b3rD1 LEU 145 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1b3rD1 LEU 146 H -0.06 0.21 -0.29 -0.55 8.37 7.68 1b3rD1 LEU 146 HA -0.12 -0.04 0.25 -0.75 4.35 3.69 1b3rD1 LEU 146 HB2 -0.09 0.31 0.19 -0.04 1.64 2.01 1b3rD1 LEU 146 HB3 -0.10 0.04 -0.05 -0.04 1.64 1.49 1b3rD1 LEU 146 HG -0.51 -0.10 -0.06 -0.04 1.64 0.94 1b3rD1 LEU 146 HD13 -0.24 -0.07 -0.24 -0.04 0.93 0.34 1b3rD1 LEU 146 HD23 -0.19 -0.01 0.06 -0.04 0.89 0.71 1b3rD1 SER 147 H -0.03 0.21 -0.19 -0.55 8.46 7.91 1b3rD1 SER 147 HA -0.01 0.15 0.45 -0.75 4.49 4.32 1b3rD1 SER 147 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 1b3rD1 SER 147 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1b3rD1 GLY 148 H -0.02 0.43 -0.72 -0.55 8.43 7.57 1b3rD1 GLY 148 HA2 0.00 0.10 0.83 -0.51 4.01 4.42 1b3rD1 GLY 148 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1b3rD1 ILE 149 H -0.02 0.32 0.01 -0.55 8.25 8.00 1b3rD1 ILE 149 HA -0.01 -0.03 0.67 -0.75 4.18 4.06 1b3rD1 ILE 149 HB -0.02 0.05 -0.01 -0.04 1.89 1.87 1b3rD1 ILE 149 HG12 -0.06 0.06 -0.28 -0.04 1.49 1.16 1b3rD1 ILE 149 HG13 -0.05 0.21 -0.14 -0.04 1.21 1.18 1b3rD1 ILE 149 HG23 -0.02 -0.09 -0.41 -0.04 0.93 0.37 1b3rD1 ILE 149 HD13 -0.07 -0.06 -0.21 -0.04 0.88 0.50 1b3rD1 ARG 150 H 0.08 0.76 0.31 -0.55 8.46 9.05 1b3rD1 ARG 150 HA 0.07 0.13 0.59 -0.75 4.34 4.37 1b3rD1 ARG 150 HB2 0.20 0.02 0.15 -0.04 1.90 2.24 1b3rD1 ARG 150 HB3 0.28 -0.01 0.21 -0.04 1.80 2.25 1b3rD1 ARG 150 HG2 0.15 -0.06 -0.27 -0.04 1.67 1.45 1b3rD1 ARG 150 HG3 0.07 -0.01 0.11 -0.04 1.67 1.80 1b3rD1 ARG 150 HD2 0.31 -0.07 0.07 -0.04 3.22 3.49 1b3rD1 ARG 150 HD3 -0.04 0.13 0.08 -0.04 3.22 3.35 1b3rD1 GLY 151 H 0.05 0.14 0.11 -0.55 8.43 8.18 1b3rD1 GLY 151 HA2 0.03 0.26 0.57 -0.51 4.01 4.36 1b3rD1 GLY 151 HA3 0.03 0.02 0.22 -0.51 4.01 3.76 1b3rD1 ILE 152 H -0.01 0.68 0.32 -0.55 8.25 8.69 1b3rD1 ILE 152 HA -0.03 0.16 0.97 -0.75 4.18 4.52 1b3rD1 ILE 152 HB -0.03 0.06 0.08 -0.04 1.89 1.97 1b3rD1 ILE 152 HG12 0.00 -0.06 -0.12 -0.04 1.49 1.26 1b3rD1 ILE 152 HG13 0.02 0.15 -0.31 -0.04 1.21 1.03 1b3rD1 ILE 152 HG23 -0.05 -0.07 -0.19 -0.04 0.93 0.57 1b3rD1 ILE 152 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.77 1b3rD1 SER 153 H -0.05 0.32 0.21 -0.55 8.46 8.39 1b3rD1 SER 153 HA -0.04 0.15 0.91 -0.75 4.49 4.75 1b3rD1 SER 153 HB2 -0.03 0.16 -0.09 -0.04 3.95 3.95 1b3rD1 SER 153 HB3 -0.03 -0.09 0.31 -0.04 3.93 4.07 1b3rD1 GLU 154 H -0.04 0.64 0.38 -0.55 8.60 9.03 1b3rD1 GLU 154 HA -0.04 0.33 1.00 -0.75 4.29 4.82 1b3rD1 GLU 154 HB2 -0.08 0.09 -0.12 -0.04 2.09 1.94 1b3rD1 GLU 154 HB3 -0.08 0.08 0.05 -0.04 1.99 2.00 1b3rD1 GLU 154 HG2 -0.08 0.10 -0.38 -0.04 2.34 1.93 1b3rD1 GLU 154 HG3 -0.05 -0.15 -0.14 -0.04 2.34 1.96 1b3rD1 GLU 155 H -0.01 0.23 0.27 -0.55 8.60 8.55 1b3rD1 GLU 155 HA 0.03 0.10 1.05 -0.75 4.29 4.72 1b3rD1 GLU 155 HB2 0.08 0.04 0.12 -0.04 2.09 2.30 1b3rD1 GLU 155 HB3 0.07 0.09 -0.17 -0.04 1.99 1.94 1b3rD1 GLU 155 HG2 0.06 0.13 0.05 -0.04 2.34 2.54 1b3rD1 GLU 155 HG3 0.08 -0.10 -0.09 -0.04 2.34 2.20 1b3rD1 THR 156 H -0.01 0.09 0.12 -0.55 8.28 7.93 1b3rD1 THR 156 HA 0.02 0.38 1.09 -0.75 4.39 5.12 1b3rD1 THR 156 HB 0.01 0.05 0.15 -0.04 4.32 4.48 1b3rD1 THR 156 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 1b3rD1 THR 157 H -0.02 0.24 0.17 -0.55 8.28 8.11 1b3rD1 THR 157 HA -0.18 0.14 0.30 -0.75 4.39 3.89 1b3rD1 THR 157 HB -0.06 -0.00 0.07 -0.04 4.32 4.30 1b3rD1 THR 157 HG23 -0.31 0.04 0.00 -0.04 1.22 0.91 1b3rD1 THR 158 H -0.03 0.06 -0.02 -0.55 8.28 7.74 1b3rD1 THR 158 HA 0.07 0.17 0.42 -0.75 4.39 4.30 1b3rD1 THR 158 HB -0.00 -0.16 0.16 -0.04 4.32 4.28 1b3rD1 THR 158 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 1b3rD1 GLY 159 H -0.02 -0.03 -0.15 -0.55 8.43 7.68 1b3rD1 GLY 159 HA2 -0.03 0.21 0.02 -0.51 4.01 3.70 1b3rD1 GLY 159 HA3 -0.04 -0.19 0.15 -0.51 4.01 3.41 1b3rD1 VAL 160 H -0.07 0.54 -0.28 -0.55 8.24 7.87 1b3rD1 VAL 160 HA -0.17 0.04 0.35 -0.75 4.13 3.61 1b3rD1 VAL 160 HB -0.10 0.06 0.06 -0.04 2.12 2.10 1b3rD1 VAL 160 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.74 1b3rD1 VAL 160 HG23 -0.07 0.00 -0.05 -0.04 0.95 0.79 1b3rD1 HIS 161 H -0.02 0.59 -0.08 -0.55 8.41 8.35 1b3rD1 HIS 161 HA 0.21 0.05 0.48 -0.75 4.63 4.60 1b3rD1 HIS 161 HB2 0.05 0.12 0.25 -0.04 3.26 3.63 1b3rD1 HIS 161 HB3 0.06 -0.01 0.03 -0.04 3.20 3.23 1b3rD1 HIS 161 HD2 0.06 -0.07 -0.05 -0.04 6.97 6.86 1b3rD1 HIS 161 HE1 0.06 0.01 -0.00 -0.04 7.75 7.77 1b3rD1 ASN 162 H 0.07 0.47 -0.26 -0.55 8.53 8.26 1b3rD1 ASN 162 HD21 -0.06 0.04 -0.09 -0.04 7.03 6.87 1b3rD1 ASN 162 HD22 -0.05 -0.12 0.02 -0.04 7.74 7.55 1b3rD1 ASN 162 HA 0.03 0.04 0.37 -0.75 4.76 4.45 1b3rD1 ASN 162 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 1b3rD1 ASN 162 HB3 -0.02 0.25 0.17 -0.04 2.79 3.14 1b3rD1 LEU 163 H -0.08 0.39 -0.12 -0.55 8.37 8.00 1b3rD1 LEU 163 HA -0.13 0.04 0.33 -0.75 4.35 3.84 1b3rD1 LEU 163 HB2 -0.32 0.09 0.15 -0.04 1.64 1.52 1b3rD1 LEU 163 HB3 -0.29 0.03 -0.08 -0.04 1.64 1.26 1b3rD1 LEU 163 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 1b3rD1 LEU 163 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.55 1b3rD1 LEU 163 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 1b3rD1 TYR 164 H -0.11 0.49 -0.18 -0.55 8.29 7.94 1b3rD1 TYR 164 HA -0.04 0.05 0.42 -0.75 4.56 4.23 1b3rD1 TYR 164 HB2 0.03 0.08 0.20 -0.04 3.06 3.33 1b3rD1 TYR 164 HB3 -0.00 0.01 0.04 -0.04 2.98 2.98 1b3rD1 TYR 164 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 1b3rD1 TYR 164 HE2 -0.12 0.02 -0.02 -0.04 6.85 6.69 1b3rD1 LYS 165 H 0.10 0.53 -0.17 -0.55 8.42 8.33 1b3rD1 LYS 165 HA 0.04 0.04 0.38 -0.75 4.32 4.03 1b3rD1 LYS 165 HB2 0.04 -0.01 0.11 -0.04 1.87 1.96 1b3rD1 LYS 165 HB3 0.03 0.08 0.19 -0.04 1.79 2.05 1b3rD1 LYS 165 HG2 0.00 0.02 -0.28 -0.04 1.46 1.16 1b3rD1 LYS 165 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1b3rD1 LYS 165 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1b3rD1 LYS 165 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1b3rD1 LYS 165 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 1b3rD1 LYS 165 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1b3rD1 MET 166 H -0.02 0.73 -0.02 -0.55 8.47 8.60 1b3rD1 MET 166 HA -0.03 0.06 0.43 -0.75 4.52 4.23 1b3rD1 MET 166 HB2 -0.11 0.07 0.07 -0.04 2.15 2.13 1b3rD1 MET 166 HB3 -0.12 -0.03 -0.07 -0.04 2.03 1.76 1b3rD1 MET 166 HG2 -0.07 -0.03 -0.02 -0.04 2.63 2.47 1b3rD1 MET 166 HG3 -0.07 0.37 0.04 -0.04 2.56 2.86 1b3rD1 MET 166 HE3 -0.35 0.00 -0.10 -0.04 2.10 1.61 1b3rD1 MET 167 H -0.02 0.62 -0.20 -0.55 8.47 8.32 1b3rD1 MET 167 HA -0.01 0.01 0.43 -0.75 4.52 4.20 1b3rD1 MET 167 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1b3rD1 MET 167 HB3 0.03 0.11 0.15 -0.04 2.03 2.29 1b3rD1 MET 167 HG2 0.00 -0.13 0.02 -0.04 2.63 2.48 1b3rD1 MET 167 HG3 0.02 0.03 -0.08 -0.04 2.56 2.48 1b3rD1 MET 167 HE3 0.01 0.00 0.02 -0.04 2.10 2.10 1b3rD1 ALA 168 H 0.02 0.34 -0.33 -0.55 8.40 7.89 1b3rD1 ALA 168 HA 0.02 0.06 0.55 -0.75 4.34 4.22 1b3rD1 ALA 168 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1b3rD1 ASN 169 H 0.00 0.31 -0.28 -0.55 8.53 8.02 1b3rD1 ASN 169 HD21 0.00 -0.11 -0.06 -0.04 7.03 6.82 1b3rD1 ASN 169 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 1b3rD1 ASN 169 HA 0.00 0.12 0.69 -0.75 4.76 4.82 1b3rD1 ASN 169 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.94 1b3rD1 ASN 169 HB3 0.00 -0.03 0.17 -0.04 2.79 2.89 1b3rD1 GLY 170 H 0.01 0.19 -0.71 -0.55 8.43 7.37 1b3rD1 GLY 170 HA2 0.01 0.09 0.27 -0.51 4.01 3.88 1b3rD1 GLY 170 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1b3rD1 ILE 171 H 0.00 0.39 -0.34 -0.55 8.25 7.74 1b3rD1 ILE 171 HA 0.04 0.17 0.53 -0.75 4.18 4.16 1b3rD1 ILE 171 HB -0.03 -0.12 -0.03 -0.04 1.89 1.67 1b3rD1 ILE 171 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 1b3rD1 ILE 171 HG13 0.00 0.12 -0.20 -0.04 1.21 1.09 1b3rD1 ILE 171 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.85 1b3rD1 ILE 171 HD13 -0.01 -0.04 -0.00 -0.04 0.88 0.79 1b3rD1 LEU 172 H -0.01 0.14 -0.36 -0.55 8.37 7.59 1b3rD1 LEU 172 HA -0.08 -0.05 0.38 -0.75 4.35 3.85 1b3rD1 LEU 172 HB2 -0.07 -0.11 -0.16 -0.04 1.64 1.26 1b3rD1 LEU 172 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.58 1b3rD1 LEU 172 HG -0.08 -0.07 -0.08 -0.04 1.64 1.37 1b3rD1 LEU 172 HD13 0.01 0.01 -0.28 -0.04 0.93 0.63 1b3rD1 LEU 172 HD23 -0.07 -0.06 -0.01 -0.04 0.89 0.71 1b3rD1 LYS 173 H 0.42 0.02 0.17 -0.55 8.42 8.49 1b3rD1 LYS 173 HA 0.07 0.22 0.80 -0.75 4.32 4.65 1b3rD1 LYS 173 HB2 0.01 -0.05 -0.00 -0.04 1.87 1.79 1b3rD1 LYS 173 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1b3rD1 LYS 173 HG2 0.17 0.34 -0.09 -0.04 1.46 1.83 1b3rD1 LYS 173 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.38 1b3rD1 LYS 173 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 1b3rD1 LYS 173 HD3 0.06 0.15 -0.33 -0.04 1.68 1.51 1b3rD1 LYS 173 HE2 0.05 0.07 -0.01 -0.04 2.99 3.06 1b3rD1 LYS 173 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.88 1b3rD1 VAL 174 H 0.15 0.00 0.02 -0.55 8.24 7.86 1b3rD1 VAL 174 HA 0.06 0.33 0.77 -0.75 4.13 4.54 1b3rD1 VAL 174 HB 0.02 0.27 -0.08 -0.04 2.12 2.29 1b3rD1 VAL 174 HG13 0.11 -0.09 -0.09 -0.04 0.97 0.86 1b3rD1 VAL 174 HG23 0.03 0.06 -0.33 -0.04 0.95 0.67 1b3rD1 PRO 175 HA 0.11 -0.14 0.68 -0.51 4.44 4.59 1b3rD1 PRO 175 HB2 0.06 -0.02 0.06 -0.04 2.28 2.34 1b3rD1 PRO 175 HB3 0.18 0.12 0.01 -0.04 2.02 2.28 1b3rD1 PRO 175 HG2 0.10 0.27 0.04 -0.04 2.03 2.41 1b3rD1 PRO 175 HG3 0.12 -0.10 -0.45 -0.04 2.03 1.56 1b3rD1 PRO 175 HD2 0.06 0.35 0.22 -0.04 3.68 4.27 1b3rD1 PRO 175 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1b3rD1 ALA 176 H 0.11 0.78 0.51 -0.55 8.40 9.26 1b3rD1 ALA 176 HA -0.04 0.21 0.94 -0.75 4.34 4.70 1b3rD1 ALA 176 HB3 -0.08 -0.04 -0.08 -0.04 1.41 1.17 1b3rD1 ILE 177 H -0.07 0.36 0.20 -0.55 8.25 8.19 1b3rD1 ILE 177 HA -0.04 0.19 0.75 -0.75 4.18 4.32 1b3rD1 ILE 177 HB -0.11 0.07 0.15 -0.04 1.89 1.97 1b3rD1 ILE 177 HG12 -0.25 0.02 -0.04 -0.04 1.49 1.18 1b3rD1 ILE 177 HG13 -0.37 0.09 -0.26 -0.04 1.21 0.63 1b3rD1 ILE 177 HG23 -0.03 -0.05 -0.27 -0.04 0.93 0.53 1b3rD1 ILE 177 HD13 -0.44 0.01 -0.05 -0.04 0.88 0.37 1b3rD1 ASN 178 H -0.03 0.88 0.25 -0.55 8.53 9.08 1b3rD1 ASN 178 HD21 0.21 -0.05 -0.07 -0.04 7.03 7.08 1b3rD1 ASN 178 HD22 -0.05 0.17 -0.05 -0.04 7.74 7.77 1b3rD1 ASN 178 HA -0.05 0.09 0.95 -0.75 4.76 5.00 1b3rD1 ASN 178 HB2 -0.20 0.03 0.02 -0.04 2.88 2.69 1b3rD1 ASN 178 HB3 -0.16 0.23 0.18 -0.04 2.79 3.00 1b3rD1 VAL 179 H 0.02 0.72 0.34 -0.55 8.24 8.76 1b3rD1 VAL 179 HA 0.08 0.09 0.59 -0.75 4.13 4.14 1b3rD1 VAL 179 HB 0.03 0.11 0.05 -0.04 2.12 2.27 1b3rD1 VAL 179 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1b3rD1 VAL 179 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1b3rD1 ASN 180 H 0.05 0.12 -0.09 -0.55 8.53 8.07 1b3rD1 ASN 180 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1b3rD1 ASN 180 HD22 0.05 0.17 0.04 -0.04 7.74 7.96 1b3rD1 ASN 180 HA 0.06 0.16 0.34 -0.75 4.76 4.56 1b3rD1 ASN 180 HB2 0.02 -0.19 -0.35 -0.04 2.88 2.32 1b3rD1 ASN 180 HB3 0.04 0.04 -0.10 -0.04 2.79 2.73 1b3rD1 ASP 181 H 0.17 0.13 -0.35 -0.55 8.40 7.80 1b3rD1 ASP 181 HA 0.10 0.18 0.77 -0.75 4.63 4.93 1b3rD1 ASP 181 HB2 0.50 0.05 0.02 -0.04 2.71 3.24 1b3rD1 ASP 181 HB3 0.17 0.06 0.15 -0.04 2.70 3.04 1b3rD1 SER 182 H 0.09 0.26 -0.51 -0.55 8.46 7.76 1b3rD1 SER 182 HA 0.04 0.16 0.61 -0.75 4.49 4.55 1b3rD1 SER 182 HB2 0.05 0.00 0.13 -0.04 3.95 4.09 1b3rD1 SER 182 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 1b3rD1 VAL 183 H -0.02 0.24 0.18 -0.55 8.24 8.09 1b3rD1 VAL 183 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1b3rD1 VAL 183 HB -0.09 0.06 0.13 -0.04 2.12 2.17 1b3rD1 VAL 183 HG13 -0.30 0.03 0.12 -0.04 0.97 0.78 1b3rD1 VAL 183 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.56 1b3rD1 THR 184 H -0.01 0.13 -0.12 -0.55 8.28 7.73 1b3rD1 THR 184 HA 0.17 0.09 0.28 -0.75 4.39 4.17 1b3rD1 THR 184 HB -0.03 0.06 -0.06 -0.04 4.32 4.24 1b3rD1 THR 184 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1b3rD1 LYS 185 H 0.05 0.08 -0.51 -0.55 8.42 7.48 1b3rD1 LYS 185 HA 0.05 0.09 0.58 -0.75 4.32 4.29 1b3rD1 LYS 185 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 1b3rD1 LYS 185 HB3 0.06 0.08 0.20 -0.04 1.79 2.09 1b3rD1 LYS 185 HG2 0.05 -0.10 0.10 -0.04 1.46 1.47 1b3rD1 LYS 185 HG3 0.06 0.03 -0.02 -0.04 1.46 1.50 1b3rD1 LYS 185 HD2 0.06 0.22 0.07 -0.04 1.69 2.00 1b3rD1 LYS 185 HD3 0.07 -0.12 -0.33 -0.04 1.68 1.25 1b3rD1 LYS 185 HE2 0.08 -0.09 0.06 -0.04 2.99 3.00 1b3rD1 LYS 185 HE3 0.07 0.14 0.13 -0.04 2.99 3.29 1b3rD1 SER 186 H 0.05 0.62 0.04 -0.55 8.46 8.62 1b3rD1 SER 186 HA 0.04 -0.05 0.37 -0.75 4.49 4.10 1b3rD1 SER 186 HB2 0.00 -0.13 0.04 -0.04 3.95 3.83 1b3rD1 SER 186 HB3 0.03 0.13 0.18 -0.04 3.93 4.24 1b3rD1 LYS 187 H 0.02 0.77 -0.04 -0.55 8.42 8.62 1b3rD1 LYS 187 HA -0.17 -0.07 0.40 -0.75 4.32 3.72 1b3rD1 LYS 187 HB2 0.04 0.10 0.07 -0.04 1.87 2.03 1b3rD1 LYS 187 HB3 -0.18 -0.02 0.03 -0.04 1.79 1.57 1b3rD1 LYS 187 HG2 -0.03 0.09 0.14 -0.04 1.46 1.61 1b3rD1 LYS 187 HG3 -0.03 0.00 -0.00 -0.04 1.46 1.39 1b3rD1 LYS 187 HD2 -0.20 0.04 0.02 -0.04 1.69 1.51 1b3rD1 LYS 187 HD3 -0.16 -0.12 0.02 -0.04 1.68 1.37 1b3rD1 LYS 187 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1b3rD1 LYS 187 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.89 1b3rD1 PHE 188 H 0.22 0.35 -0.39 -0.55 8.34 7.97 1b3rD1 PHE 188 HA 0.22 0.00 0.57 -0.75 4.62 4.66 1b3rD1 PHE 188 HB2 -0.01 0.29 0.22 -0.04 3.15 3.61 1b3rD1 PHE 188 HB3 0.00 -0.08 0.10 -0.04 3.06 3.04 1b3rD1 PHE 188 HD2 0.06 0.01 0.03 -0.04 7.28 7.35 1b3rD1 PHE 188 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 1b3rD1 PHE 188 HZ 0.09 0.05 -0.05 -0.04 7.32 7.37 1b3rD1 ASP 189 H 0.11 0.58 -0.04 -0.55 8.40 8.50 1b3rD1 ASP 189 HA 0.04 0.04 0.51 -0.75 4.63 4.46 1b3rD1 ASP 189 HB2 0.09 0.10 0.12 -0.04 2.71 2.99 1b3rD1 ASP 189 HB3 0.08 -0.02 0.12 -0.04 2.70 2.83 1b3rD1 ASN 190 H 0.00 0.58 0.09 -0.55 8.53 8.65 1b3rD1 ASN 190 HD21 0.02 0.02 0.09 -0.04 7.03 7.11 1b3rD1 ASN 190 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1b3rD1 ASN 190 HA 0.03 0.08 0.59 -0.75 4.76 4.70 1b3rD1 ASN 190 HB2 -0.07 0.02 0.09 -0.04 2.88 2.88 1b3rD1 ASN 190 HB3 -0.03 -0.19 -0.00 -0.04 2.79 2.53 1b3rD1 LEU 191 H -0.16 0.25 -0.01 -0.55 8.37 7.89 1b3rD1 LEU 191 HA -0.20 0.25 0.41 -0.75 4.35 4.05 1b3rD1 LEU 191 HB2 -0.33 -0.12 0.17 -0.04 1.64 1.32 1b3rD1 LEU 191 HB3 -0.73 0.10 0.31 -0.04 1.64 1.28 1b3rD1 LEU 191 HG -0.57 0.02 0.01 -0.04 1.64 1.05 1b3rD1 LEU 191 HD13 -0.48 -0.00 -0.18 -0.04 0.93 0.23 1b3rD1 LEU 191 HD23 -0.24 0.02 0.03 -0.04 0.89 0.66 1b3rD1 TYR 192 H -0.47 0.64 0.20 -0.55 8.29 8.12 1b3rD1 TYR 192 HA -0.14 0.07 0.43 -0.75 4.56 4.17 1b3rD1 TYR 192 HB2 -0.37 -0.01 0.16 -0.04 3.06 2.80 1b3rD1 TYR 192 HB3 -0.20 0.01 0.00 -0.04 2.98 2.75 1b3rD1 TYR 192 HD2 -0.66 -0.03 -0.18 -0.04 7.15 6.24 1b3rD1 TYR 192 HE2 -0.28 0.01 -0.06 -0.04 6.85 6.48 1b3rD1 GLY 193 H -0.12 0.45 -0.15 -0.55 8.43 8.06 1b3rD1 GLY 193 HA2 -0.17 -0.01 0.47 -0.51 4.01 3.79 1b3rD1 GLY 193 HA3 -1.00 0.13 0.38 -0.51 4.01 3.01 1b3rD1 CYS 194 H -0.14 0.34 -0.22 -0.55 8.50 7.93 1b3rD1 CYS 194 HA 0.14 -0.10 0.30 -0.75 4.58 4.16 1b3rD1 CYS 194 HB2 -0.01 0.25 0.14 -0.04 2.97 3.31 1b3rD1 CYS 194 HB3 0.04 -0.11 0.06 -0.04 2.97 2.92 1b3rD1 ARG 195 H -0.03 0.37 -0.47 -0.55 8.46 7.77 1b3rD1 ARG 195 HA 0.01 0.05 0.21 -0.75 4.34 3.85 1b3rD1 ARG 195 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 1b3rD1 ARG 195 HB3 0.04 0.12 0.16 -0.04 1.80 2.09 1b3rD1 ARG 195 HG2 0.05 0.01 -0.13 -0.04 1.67 1.56 1b3rD1 ARG 195 HG3 0.03 0.11 0.11 -0.04 1.67 1.88 1b3rD1 ARG 195 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 1b3rD1 ARG 195 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 1b3rD1 GLU 196 H 0.04 0.52 -0.06 -0.55 8.60 8.54 1b3rD1 GLU 196 HA 0.06 0.06 0.40 -0.75 4.29 4.06 1b3rD1 GLU 196 HB2 0.07 0.03 0.22 -0.04 2.09 2.37 1b3rD1 GLU 196 HB3 0.06 -0.05 0.08 -0.04 1.99 2.03 1b3rD1 GLU 196 HG2 0.05 0.23 0.17 -0.04 2.34 2.74 1b3rD1 GLU 196 HG3 0.05 -0.12 0.07 -0.04 2.34 2.30 1b3rD1 SER 197 H 0.08 0.50 -0.08 -0.55 8.46 8.42 1b3rD1 SER 197 HA 0.05 0.17 0.70 -0.75 4.49 4.66 1b3rD1 SER 197 HB2 0.07 -0.13 -0.01 -0.04 3.95 3.84 1b3rD1 SER 197 HB3 0.11 0.18 -0.03 -0.04 3.93 4.15 1b3rD1 LEU 198 H 0.04 0.79 -0.00 -0.55 8.37 8.65 1b3rD1 LEU 198 HA 0.00 -0.13 0.29 -0.75 4.35 3.76 1b3rD1 LEU 198 HB2 0.00 -0.08 0.08 -0.04 1.64 1.60 1b3rD1 LEU 198 HB3 -0.00 0.20 0.13 -0.04 1.64 1.93 1b3rD1 LEU 198 HG -0.04 0.08 -0.52 -0.04 1.64 1.12 1b3rD1 LEU 198 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1b3rD1 LEU 198 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1b3rD1 ILE 199 H -0.03 0.32 -0.18 -0.55 8.25 7.82 1b3rD1 ILE 199 HA -0.13 0.00 0.25 -0.75 4.18 3.54 1b3rD1 ILE 199 HB -0.11 0.12 -0.01 -0.04 1.89 1.85 1b3rD1 ILE 199 HG12 -0.09 -0.08 -0.02 -0.04 1.49 1.26 1b3rD1 ILE 199 HG13 -0.17 0.11 -0.11 -0.04 1.21 1.00 1b3rD1 ILE 199 HG23 -0.63 0.01 -0.10 -0.04 0.93 0.17 1b3rD1 ILE 199 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.40 1b3rD1 ASP 200 H -0.01 0.21 -0.51 -0.55 8.40 7.54 1b3rD1 ASP 200 HA -0.02 0.06 0.42 -0.75 4.63 4.34 1b3rD1 ASP 200 HB2 0.02 0.11 0.17 -0.04 2.71 2.97 1b3rD1 ASP 200 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1b3rD1 GLY 201 H -0.01 0.54 -0.11 -0.55 8.43 8.31 1b3rD1 GLY 201 HA2 -0.01 0.15 0.05 -0.51 4.01 3.69 1b3rD1 GLY 201 HA3 -0.01 -0.05 0.12 -0.51 4.01 3.56 1b3rD1 ILE 202 H -0.04 0.42 -0.17 -0.55 8.25 7.92 1b3rD1 ILE 202 HA -0.02 -0.02 0.25 -0.75 4.18 3.63 1b3rD1 ILE 202 HB -0.09 0.12 0.04 -0.04 1.89 1.91 1b3rD1 ILE 202 HG12 -0.02 -0.08 -0.07 -0.04 1.49 1.28 1b3rD1 ILE 202 HG13 -0.04 0.13 -0.06 -0.04 1.21 1.20 1b3rD1 ILE 202 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.72 1b3rD1 ILE 202 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.63 1b3rD1 LYS 203 H -0.06 0.55 -0.28 -0.55 8.42 8.08 1b3rD1 LYS 203 HA -0.04 -0.09 0.53 -0.75 4.32 3.97 1b3rD1 LYS 203 HB2 -0.03 0.09 0.17 -0.04 1.87 2.05 1b3rD1 LYS 203 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.71 1b3rD1 LYS 203 HG2 -0.15 0.09 0.05 -0.04 1.46 1.42 1b3rD1 LYS 203 HG3 -0.09 -0.05 -0.03 -0.04 1.46 1.26 1b3rD1 LYS 203 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1b3rD1 LYS 203 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 1b3rD1 LYS 203 HE2 -0.30 -0.07 -0.01 -0.04 2.99 2.57 1b3rD1 LYS 203 HE3 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1b3rD1 ARG 204 H -0.01 0.72 0.08 -0.55 8.46 8.69 1b3rD1 ARG 204 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1b3rD1 ARG 204 HB2 -0.00 0.19 0.25 -0.04 1.90 2.29 1b3rD1 ARG 204 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1b3rD1 ARG 204 HG2 0.01 -0.07 0.08 -0.04 1.67 1.65 1b3rD1 ARG 204 HG3 0.00 0.12 0.14 -0.04 1.67 1.90 1b3rD1 ARG 204 HD2 0.01 0.09 0.14 -0.04 3.22 3.42 1b3rD1 ARG 204 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1b3rD1 ALA 205 H -0.01 0.47 -0.20 -0.55 8.40 8.12 1b3rD1 ALA 205 HA -0.00 0.10 0.39 -0.75 4.34 4.08 1b3rD1 ALA 205 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.37 1b3rD1 THR 206 H -0.01 0.25 -0.17 -0.55 8.28 7.80 1b3rD1 THR 206 HA 0.00 0.25 1.07 -0.75 4.39 4.95 1b3rD1 THR 206 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 1b3rD1 THR 206 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.99 1b3rD1 ASP 207 H -0.01 0.34 0.26 -0.55 8.40 8.45 1b3rD1 ASP 207 HA -0.00 -0.03 0.36 -0.75 4.63 4.20 1b3rD1 ASP 207 HB2 0.00 0.16 -0.18 -0.04 2.71 2.65 1b3rD1 ASP 207 HB3 0.01 -0.09 0.21 -0.04 2.70 2.78 1b3rD1 VAL 208 H -0.02 0.00 -0.24 -0.55 8.24 7.44 1b3rD1 VAL 208 HA 0.00 0.15 0.52 -0.75 4.13 4.04 1b3rD1 VAL 208 HB -0.00 0.01 -0.11 -0.04 2.12 1.97 1b3rD1 VAL 208 HG13 -0.03 -0.02 -0.29 -0.04 0.97 0.59 1b3rD1 VAL 208 HG23 0.00 0.06 -0.04 -0.04 0.95 0.93 1b3rD1 MET 209 H 0.01 0.16 0.12 -0.55 8.47 8.20 1b3rD1 MET 209 HA 0.03 0.02 0.57 -0.75 4.52 4.39 1b3rD1 MET 209 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 1b3rD1 MET 209 HB3 0.02 0.02 0.14 -0.04 2.03 2.17 1b3rD1 MET 209 HG2 0.03 0.16 -0.10 -0.04 2.63 2.68 1b3rD1 MET 209 HG3 0.05 -0.12 -0.06 -0.04 2.56 2.39 1b3rD1 MET 209 HE3 0.05 -0.01 0.03 -0.04 2.10 2.13 1b3rD1 ILE 210 H 0.04 0.12 0.15 -0.55 8.25 8.01 1b3rD1 ILE 210 HA -0.01 0.12 0.55 -0.75 4.18 4.08 1b3rD1 ILE 210 HB 0.07 0.02 0.05 -0.04 1.89 1.99 1b3rD1 ILE 210 HG12 -0.19 0.12 -0.02 -0.04 1.49 1.37 1b3rD1 ILE 210 HG13 -0.50 -0.05 -0.04 -0.04 1.21 0.57 1b3rD1 ILE 210 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 1b3rD1 ILE 210 HD13 -0.11 -0.01 -0.19 -0.04 0.88 0.52 1b3rD1 ALA 211 H 0.13 0.01 0.02 -0.55 8.40 8.01 1b3rD1 ALA 211 HA 0.08 -0.02 0.10 -0.75 4.34 3.74 1b3rD1 ALA 211 HB3 0.06 0.07 0.14 -0.04 1.41 1.64 1b3rD1 GLY 212 H 0.03 0.72 0.22 -0.55 8.43 8.86 1b3rD1 GLY 212 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1b3rD1 GLY 212 HA3 0.02 0.08 0.58 -0.51 4.01 4.17 1b3rD1 LYS 213 H 0.02 0.32 -0.26 -0.55 8.42 7.94 1b3rD1 LYS 213 HA -0.01 0.18 0.84 -0.75 4.32 4.58 1b3rD1 LYS 213 HB2 -0.00 0.26 0.00 -0.04 1.87 2.08 1b3rD1 LYS 213 HB3 -0.02 -0.11 -0.15 -0.04 1.79 1.47 1b3rD1 LYS 213 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 1b3rD1 LYS 213 HG3 0.00 0.09 -0.23 -0.04 1.46 1.28 1b3rD1 LYS 213 HD2 -0.01 0.08 -0.03 -0.04 1.69 1.70 1b3rD1 LYS 213 HD3 -0.01 -0.12 -0.13 -0.04 1.68 1.39 1b3rD1 LYS 213 HE2 0.00 -0.08 -0.05 -0.04 2.99 2.83 1b3rD1 LYS 213 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1b3rD1 VAL 214 H -0.04 0.22 0.19 -0.55 8.24 8.06 1b3rD1 VAL 214 HA -0.04 0.23 0.79 -0.75 4.13 4.35 1b3rD1 VAL 214 HB -0.09 -0.11 0.25 -0.04 2.12 2.13 1b3rD1 VAL 214 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.69 1b3rD1 VAL 214 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 1b3rD1 ALA 215 H -0.08 0.46 0.03 -0.55 8.40 8.27 1b3rD1 ALA 215 HA -0.19 0.17 0.92 -0.75 4.34 4.48 1b3rD1 ALA 215 HB3 -0.08 -0.00 -0.10 -0.04 1.41 1.19 1b3rD1 VAL 216 H -0.41 0.61 0.27 -0.55 8.24 8.16 1b3rD1 VAL 216 HA -0.20 0.26 1.00 -0.75 4.13 4.44 1b3rD1 VAL 216 HB -0.93 -0.01 0.21 -0.04 2.12 1.36 1b3rD1 VAL 216 HG13 -0.08 -0.03 -0.25 -0.04 0.97 0.57 1b3rD1 VAL 216 HG23 -0.39 0.02 -0.13 -0.04 0.95 0.41 1b3rD1 VAL 217 H -0.11 0.66 0.26 -0.55 8.24 8.50 1b3rD1 VAL 217 HA -0.05 0.22 1.01 -0.75 4.13 4.56 1b3rD1 VAL 217 HB -0.08 0.05 0.12 -0.04 2.12 2.16 1b3rD1 VAL 217 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1b3rD1 VAL 217 HG23 -0.09 0.00 -0.26 -0.04 0.95 0.56 1b3rD1 ALA 218 H -0.01 0.71 0.38 -0.55 8.40 8.93 1b3rD1 ALA 218 HA -0.02 0.09 0.80 -0.75 4.34 4.46 1b3rD1 ALA 218 HB3 -0.01 -0.04 0.16 -0.04 1.41 1.48 1b3rD1 GLY 219 H 0.01 0.47 0.35 -0.55 8.43 8.71 1b3rD1 GLY 219 HA2 0.04 -0.01 0.42 -0.51 4.01 3.95 1b3rD1 GLY 219 HA3 0.02 0.03 0.76 -0.51 4.01 4.31 1b3rD1 TYR 220 H 0.07 0.07 0.06 -0.55 8.29 7.94 1b3rD1 TYR 220 HA -0.06 0.14 0.61 -0.75 4.56 4.51 1b3rD1 TYR 220 HB2 -0.04 0.07 -0.31 -0.04 3.06 2.73 1b3rD1 TYR 220 HB3 -0.02 -0.08 -0.03 -0.04 2.98 2.81 1b3rD1 TYR 220 HD2 -0.07 0.01 0.00 -0.04 7.15 7.05 1b3rD1 TYR 220 HE2 -0.11 0.04 -0.13 -0.04 6.85 6.61 1b3rD1 GLY 221 H -0.05 -0.00 -0.03 -0.55 8.43 7.80 1b3rD1 GLY 221 HA2 -0.06 0.29 0.76 -0.51 4.01 4.48 1b3rD1 GLY 221 HA3 -0.04 0.03 0.39 -0.51 4.01 3.88 1b3rD1 ASP 222 H -0.07 0.19 0.11 -0.55 8.40 8.08 1b3rD1 ASP 222 HA -0.18 0.19 0.22 -0.75 4.63 4.10 1b3rD1 ASP 222 HB2 -0.07 -0.04 0.07 -0.04 2.71 2.63 1b3rD1 ASP 222 HB3 -0.13 -0.01 -0.10 -0.04 2.70 2.42 1b3rD1 VAL 223 H -0.07 0.05 -0.17 -0.55 8.24 7.50 1b3rD1 VAL 223 HA -0.06 0.37 0.45 -0.75 4.13 4.13 1b3rD1 VAL 223 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 1b3rD1 VAL 223 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1b3rD1 VAL 223 HG23 0.01 0.04 0.09 -0.04 0.95 1.04 1b3rD1 GLY 224 H -0.10 -0.06 -0.40 -0.55 8.43 7.33 1b3rD1 GLY 224 HA2 -0.08 0.04 0.03 -0.51 4.01 3.49 1b3rD1 GLY 224 HA3 -0.11 0.04 -0.03 -0.51 4.01 3.40 1b3rD1 LYS 225 H -0.34 0.46 -0.44 -0.55 8.42 7.55 1b3rD1 LYS 225 HA -0.56 0.07 0.30 -0.75 4.32 3.37 1b3rD1 LYS 225 HB2 -0.30 0.01 0.04 -0.04 1.87 1.57 1b3rD1 LYS 225 HB3 -0.26 0.02 -0.09 -0.04 1.79 1.42 1b3rD1 LYS 225 HG2 -0.92 0.03 -0.07 -0.04 1.46 0.45 1b3rD1 LYS 225 HG3 -0.94 0.08 -0.20 -0.04 1.46 0.36 1b3rD1 LYS 225 HD2 -0.23 -0.15 -0.26 -0.04 1.69 1.01 1b3rD1 LYS 225 HD3 -0.18 0.02 -0.10 -0.04 1.68 1.38 1b3rD1 LYS 225 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 1b3rD1 LYS 225 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 1b3rD1 GLY 226 H -0.17 0.43 -0.13 -0.55 8.43 8.00 1b3rD1 GLY 226 HA2 -0.07 0.04 0.42 -0.51 4.01 3.89 1b3rD1 GLY 226 HA3 -0.10 0.21 0.34 -0.51 4.01 3.96 1b3rD1 CYS 227 H -0.08 0.63 -0.18 -0.55 8.50 8.33 1b3rD1 CYS 227 HA -0.02 0.05 0.34 -0.75 4.58 4.20 1b3rD1 CYS 227 HB2 -0.06 0.05 -0.04 -0.04 2.97 2.89 1b3rD1 CYS 227 HB3 -0.04 -0.05 -0.12 -0.04 2.97 2.72 1b3rD1 ALA 228 H -0.09 0.62 -0.18 -0.55 8.40 8.21 1b3rD1 ALA 228 HA -0.10 -0.02 0.35 -0.75 4.34 3.81 1b3rD1 ALA 228 HB3 -0.31 0.03 0.05 -0.04 1.41 1.13 1b3rD1 GLN 229 H 0.01 0.54 -0.15 -0.55 8.47 8.32 1b3rD1 GLN 229 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1b3rD1 GLN 229 HE22 0.05 0.03 -0.03 -0.04 7.69 7.69 1b3rD1 GLN 229 HA 0.17 0.05 0.38 -0.75 4.36 4.20 1b3rD1 GLN 229 HB2 0.06 0.11 0.13 -0.04 2.15 2.41 1b3rD1 GLN 229 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1b3rD1 GLN 229 HG2 0.06 0.00 -0.12 -0.04 2.40 2.30 1b3rD1 GLN 229 HG3 0.09 0.01 0.03 -0.04 2.39 2.48 1b3rD1 ALA 230 H 0.04 0.54 -0.23 -0.55 8.40 8.20 1b3rD1 ALA 230 HA 0.12 0.04 0.43 -0.75 4.34 4.17 1b3rD1 ALA 230 HB3 0.05 0.01 0.17 -0.04 1.41 1.61 1b3rD1 LEU 231 H 0.04 0.53 -0.03 -0.55 8.37 8.37 1b3rD1 LEU 231 HA 0.08 -0.00 0.30 -0.75 4.35 3.98 1b3rD1 LEU 231 HB2 0.01 0.11 0.06 -0.04 1.64 1.79 1b3rD1 LEU 231 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.49 1b3rD1 LEU 231 HG -0.03 -0.01 0.01 -0.04 1.64 1.58 1b3rD1 LEU 231 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1b3rD1 LEU 231 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1b3rD1 ARG 232 H 0.11 0.54 -0.38 -0.55 8.46 8.17 1b3rD1 ARG 232 HA 0.11 0.11 0.52 -0.75 4.34 4.32 1b3rD1 ARG 232 HB2 0.26 -0.02 0.11 -0.04 1.90 2.21 1b3rD1 ARG 232 HB3 0.16 0.12 0.20 -0.04 1.80 2.23 1b3rD1 ARG 232 HG2 0.07 -0.00 -0.17 -0.04 1.67 1.53 1b3rD1 ARG 232 HG3 0.09 -0.00 0.08 -0.04 1.67 1.80 1b3rD1 ARG 232 HD2 0.21 -0.04 -0.03 -0.04 3.22 3.32 1b3rD1 ARG 232 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1b3rD1 GLY 233 H 0.11 0.55 -0.10 -0.55 8.43 8.44 1b3rD1 GLY 233 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1b3rD1 GLY 233 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1b3rD1 PHE 234 H 0.22 0.26 -0.73 -0.55 8.34 7.54 1b3rD1 PHE 234 HA 0.01 0.12 0.78 -0.75 4.62 4.77 1b3rD1 PHE 234 HB2 0.01 0.10 0.06 -0.04 3.15 3.28 1b3rD1 PHE 234 HB3 0.01 -0.14 -0.07 -0.04 3.06 2.81 1b3rD1 PHE 234 HD2 0.01 0.06 -0.02 -0.04 7.28 7.29 1b3rD1 PHE 234 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1b3rD1 PHE 234 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1b3rD1 GLY 235 H 0.10 0.50 -0.04 -0.55 8.43 8.43 1b3rD1 GLY 235 HA2 0.04 0.08 0.32 -0.51 4.01 3.93 1b3rD1 GLY 235 HA3 0.05 0.09 0.88 -0.51 4.01 4.53 1b3rD1 ALA 236 H 0.09 0.33 0.12 -0.55 8.40 8.39 1b3rD1 ALA 236 HA 0.03 0.13 0.84 -0.75 4.34 4.59 1b3rD1 ALA 236 HB3 0.02 -0.00 -0.09 -0.04 1.41 1.30 1b3rD1 ARG 237 H 0.00 0.64 0.21 -0.55 8.46 8.76 1b3rD1 ARG 237 HA 0.04 0.15 0.81 -0.75 4.34 4.58 1b3rD1 ARG 237 HB2 0.01 0.05 0.02 -0.04 1.90 1.93 1b3rD1 ARG 237 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.85 1b3rD1 ARG 237 HG2 -0.00 -0.07 -0.09 -0.04 1.67 1.47 1b3rD1 ARG 237 HG3 0.02 0.06 -0.00 -0.04 1.67 1.70 1b3rD1 ARG 237 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1b3rD1 ARG 237 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 1b3rD1 VAL 238 H 0.09 0.27 0.03 -0.55 8.24 8.08 1b3rD1 VAL 238 HA -0.05 0.30 0.76 -0.75 4.13 4.39 1b3rD1 VAL 238 HB 0.16 0.03 0.08 -0.04 2.12 2.35 1b3rD1 VAL 238 HG13 -0.28 -0.04 -0.21 -0.04 0.97 0.39 1b3rD1 VAL 238 HG23 0.01 0.05 -0.08 -0.04 0.95 0.88 1b3rD1 ILE 239 H -0.09 0.53 0.44 -0.55 8.25 8.57 1b3rD1 ILE 239 HA -0.02 0.20 0.91 -0.75 4.18 4.52 1b3rD1 ILE 239 HB -0.10 -0.09 0.09 -0.04 1.89 1.74 1b3rD1 ILE 239 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.35 1b3rD1 ILE 239 HG13 -0.05 0.10 -0.36 -0.04 1.21 0.86 1b3rD1 ILE 239 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.60 1b3rD1 ILE 239 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.66 1b3rD1 ILE 240 H -0.05 0.90 0.32 -0.55 8.25 8.86 1b3rD1 ILE 240 HA -0.08 0.26 0.93 -0.75 4.18 4.55 1b3rD1 ILE 240 HB -0.12 0.04 -0.03 -0.04 1.89 1.73 1b3rD1 ILE 240 HG12 -0.21 0.00 -0.22 -0.04 1.49 1.02 1b3rD1 ILE 240 HG13 -0.38 0.01 -0.12 -0.04 1.21 0.67 1b3rD1 ILE 240 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.68 1b3rD1 ILE 240 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.60 1b3rD1 THR 241 H -0.03 0.35 0.37 -0.55 8.28 8.43 1b3rD1 THR 241 HA -0.03 0.46 0.89 -0.75 4.39 4.95 1b3rD1 THR 241 HB -0.03 0.00 0.14 -0.04 4.32 4.39 1b3rD1 THR 241 HG23 -0.05 0.03 -0.39 -0.04 1.22 0.77 1b3rD1 GLU 242 H -0.01 0.45 0.19 -0.55 8.60 8.68 1b3rD1 GLU 242 HA 0.01 -0.03 0.53 -0.75 4.29 4.05 1b3rD1 GLU 242 HB2 -0.01 0.09 -0.31 -0.04 2.09 1.83 1b3rD1 GLU 242 HB3 0.01 0.02 -0.15 -0.04 1.99 1.83 1b3rD1 GLU 242 HG2 0.06 0.22 -0.02 -0.04 2.34 2.57 1b3rD1 GLU 242 HG3 0.06 0.09 -0.26 -0.04 2.34 2.19 1b3rD1 ILE 243 H 0.01 0.01 0.17 -0.55 8.25 7.90 1b3rD1 ILE 243 HA 0.00 0.28 0.90 -0.75 4.18 4.61 1b3rD1 ILE 243 HB 0.01 0.08 0.06 -0.04 1.89 1.99 1b3rD1 ILE 243 HG12 0.01 0.03 0.02 -0.04 1.49 1.50 1b3rD1 ILE 243 HG13 0.01 -0.21 0.18 -0.04 1.21 1.15 1b3rD1 ILE 243 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1b3rD1 ILE 243 HD13 0.01 0.03 -0.09 -0.04 0.88 0.78 1b3rD1 ASP 244 H 0.02 -0.13 0.12 -0.55 8.40 7.86 1b3rD1 ASP 244 HA 0.01 0.30 0.67 -0.75 4.63 4.85 1b3rD1 ASP 244 HB2 0.02 0.06 0.10 -0.04 2.71 2.84 1b3rD1 ASP 244 HB3 0.03 -0.11 0.18 -0.04 2.70 2.75 1b3rD1 PRO 245 HA -0.00 0.10 0.23 -0.51 4.44 4.26 1b3rD1 PRO 245 HB2 -0.00 0.08 0.00 -0.04 2.28 2.33 1b3rD1 PRO 245 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 1b3rD1 PRO 245 HG2 0.00 -0.05 0.11 -0.04 2.03 2.06 1b3rD1 PRO 245 HG3 0.00 0.13 0.10 -0.04 2.03 2.21 1b3rD1 PRO 245 HD2 0.01 0.05 0.28 -0.04 3.68 3.97 1b3rD1 PRO 245 HD3 0.00 0.31 0.26 -0.04 3.65 4.19 1b3rD1 ILE 246 H 0.01 0.11 -0.21 -0.55 8.25 7.61 1b3rD1 ILE 246 HA 0.01 0.17 0.45 -0.75 4.18 4.06 1b3rD1 ILE 246 HB 0.02 -0.09 0.10 -0.04 1.89 1.87 1b3rD1 ILE 246 HG12 0.01 0.08 0.01 -0.04 1.49 1.54 1b3rD1 ILE 246 HG13 0.01 -0.07 0.04 -0.04 1.21 1.15 1b3rD1 ILE 246 HG23 0.02 0.03 -0.13 -0.04 0.93 0.81 1b3rD1 ILE 246 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1b3rD1 ASN 247 H 0.04 0.08 -0.06 -0.55 8.53 8.04 1b3rD1 ASN 247 HD21 0.02 -0.08 0.05 -0.04 7.03 6.98 1b3rD1 ASN 247 HD22 0.07 0.58 0.05 -0.04 7.74 8.40 1b3rD1 ASN 247 HA 0.14 0.12 0.37 -0.75 4.76 4.63 1b3rD1 ASN 247 HB2 0.08 -0.05 0.10 -0.04 2.88 2.97 1b3rD1 ASN 247 HB3 0.20 0.09 -0.01 -0.04 2.79 3.04 1b3rD1 ALA 248 H 0.02 0.44 -0.33 -0.55 8.40 7.99 1b3rD1 ALA 248 HA -0.07 0.00 0.24 -0.75 4.34 3.76 1b3rD1 ALA 248 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1b3rD1 LEU 249 H -0.00 0.41 -0.24 -0.55 8.37 7.99 1b3rD1 LEU 249 HA -0.03 0.03 0.43 -0.75 4.35 4.03 1b3rD1 LEU 249 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 1b3rD1 LEU 249 HB3 0.00 0.09 0.22 -0.04 1.64 1.91 1b3rD1 LEU 249 HG -0.01 0.00 -0.10 -0.04 1.64 1.49 1b3rD1 LEU 249 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1b3rD1 LEU 249 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1b3rD1 GLN 250 H 0.02 0.60 -0.11 -0.55 8.47 8.43 1b3rD1 GLN 250 HE21 0.05 0.05 -0.03 -0.04 6.97 7.00 1b3rD1 GLN 250 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 1b3rD1 GLN 250 HA 0.03 0.02 0.29 -0.75 4.36 3.96 1b3rD1 GLN 250 HB2 0.21 0.17 0.18 -0.04 2.15 2.67 1b3rD1 GLN 250 HB3 0.23 -0.03 -0.04 -0.04 2.02 2.15 1b3rD1 GLN 250 HG2 0.06 0.00 0.00 -0.04 2.40 2.42 1b3rD1 GLN 250 HG3 0.07 0.12 -0.06 -0.04 2.39 2.48 1b3rD1 ALA 251 H -0.21 0.49 -0.22 -0.55 8.40 7.91 1b3rD1 ALA 251 HA -0.41 0.02 0.42 -0.75 4.34 3.61 1b3rD1 ALA 251 HB3 -0.72 0.01 -0.01 -0.04 1.41 0.64 1b3rD1 ALA 252 H -0.11 0.47 -0.16 -0.55 8.40 8.05 1b3rD1 ALA 252 HA -0.06 0.22 0.46 -0.75 4.34 4.21 1b3rD1 ALA 252 HB3 -0.04 0.01 0.13 -0.04 1.41 1.46 1b3rD1 MET 253 H -0.04 0.64 -0.13 -0.55 8.47 8.38 1b3rD1 MET 253 HA -0.04 0.03 0.43 -0.75 4.52 4.18 1b3rD1 MET 253 HB2 -0.01 0.11 0.06 -0.04 2.15 2.27 1b3rD1 MET 253 HB3 -0.01 -0.04 0.08 -0.04 2.03 2.01 1b3rD1 MET 253 HG2 -0.01 0.09 -0.04 -0.04 2.63 2.62 1b3rD1 MET 253 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 1b3rD1 MET 253 HE3 -0.02 0.00 0.04 -0.04 2.10 2.08 1b3rD1 GLU 254 H -0.09 0.30 -0.72 -0.55 8.60 7.56 1b3rD1 GLU 254 HA -0.10 0.17 0.95 -0.75 4.29 4.56 1b3rD1 GLU 254 HB2 -0.20 0.02 0.07 -0.04 2.09 1.94 1b3rD1 GLU 254 HB3 -0.18 -0.06 0.14 -0.04 1.99 1.85 1b3rD1 GLU 254 HG2 0.07 0.34 0.01 -0.04 2.34 2.72 1b3rD1 GLU 254 HG3 0.18 -0.12 -0.02 -0.04 2.34 2.34 1b3rD1 GLY 255 H -0.16 0.40 -0.11 -0.55 8.43 8.02 1b3rD1 GLY 255 HA2 -0.13 0.01 0.28 -0.51 4.01 3.66 1b3rD1 GLY 255 HA3 -0.24 0.17 0.84 -0.51 4.01 4.28 1b3rD1 TYR 256 H -0.30 0.29 -0.02 -0.55 8.29 7.71 1b3rD1 TYR 256 HA -0.05 0.14 0.51 -0.75 4.56 4.41 1b3rD1 TYR 256 HB2 -0.18 -0.06 -0.13 -0.04 3.06 2.64 1b3rD1 TYR 256 HB3 -0.10 -0.02 -0.11 -0.04 2.98 2.72 1b3rD1 TYR 256 HD2 -0.13 0.05 -0.00 -0.04 7.15 7.03 1b3rD1 TYR 256 HE2 0.11 -0.00 -0.06 -0.04 6.85 6.86 1b3rD1 GLU 257 H 0.07 0.27 0.27 -0.55 8.60 8.66 1b3rD1 GLU 257 HA -0.01 0.11 0.57 -0.75 4.29 4.21 1b3rD1 GLU 257 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 1b3rD1 GLU 257 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 1b3rD1 GLU 257 HG2 -0.02 -0.11 -0.39 -0.04 2.34 1.78 1b3rD1 GLU 257 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 1b3rD1 VAL 258 H -0.02 0.23 0.13 -0.55 8.24 8.03 1b3rD1 VAL 258 HA -0.04 0.30 0.98 -0.75 4.13 4.62 1b3rD1 VAL 258 HB -0.04 0.00 0.11 -0.04 2.12 2.15 1b3rD1 VAL 258 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.65 1b3rD1 VAL 258 HG23 -0.08 0.06 -0.23 -0.04 0.95 0.66 1b3rD1 THR 259 H -0.04 0.60 0.20 -0.55 8.28 8.49 1b3rD1 THR 259 HA -0.02 0.23 0.76 -0.75 4.39 4.61 1b3rD1 THR 259 HB -0.03 -0.09 0.15 -0.04 4.32 4.32 1b3rD1 THR 259 HG23 -0.02 0.03 0.07 -0.04 1.22 1.27 1b3rD1 THR 260 H -0.02 0.22 0.19 -0.55 8.28 8.11 1b3rD1 THR 260 HA -0.03 0.18 0.89 -0.75 4.39 4.67 1b3rD1 THR 260 HB -0.01 -0.09 0.06 -0.04 4.32 4.24 1b3rD1 THR 260 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 1b3rD1 MET 261 H -0.07 0.24 0.17 -0.55 8.47 8.26 1b3rD1 MET 261 HA -0.12 0.08 0.35 -0.75 4.52 4.08 1b3rD1 MET 261 HB2 -0.17 0.00 0.14 -0.04 2.15 2.08 1b3rD1 MET 261 HB3 -0.31 0.04 0.13 -0.04 2.03 1.85 1b3rD1 MET 261 HG2 -0.57 0.25 0.08 -0.04 2.63 2.35 1b3rD1 MET 261 HG3 -1.28 -0.02 -0.08 -0.04 2.56 1.14 1b3rD1 MET 261 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 1b3rD1 ASP 262 H -0.04 0.05 -0.29 -0.55 8.40 7.58 1b3rD1 ASP 262 HA 0.14 0.08 0.25 -0.75 4.63 4.35 1b3rD1 ASP 262 HB2 0.02 -0.05 -0.03 -0.04 2.71 2.60 1b3rD1 ASP 262 HB3 0.04 0.11 -0.02 -0.04 2.70 2.78 1b3rD1 GLU 263 H -0.03 0.27 -0.61 -0.55 8.60 7.69 1b3rD1 GLU 263 HA 0.01 0.25 0.90 -0.75 4.29 4.69 1b3rD1 GLU 263 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.09 1b3rD1 GLU 263 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 1b3rD1 GLU 263 HG2 -0.00 -0.12 -0.19 -0.04 2.34 1.99 1b3rD1 GLU 263 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1b3rD1 ALA 264 H -0.03 0.44 0.13 -0.55 8.40 8.40 1b3rD1 ALA 264 HA -0.01 0.13 0.35 -0.75 4.34 4.05 1b3rD1 ALA 264 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 1b3rD1 CYS 265 H 0.01 0.53 -0.15 -0.55 8.50 8.33 1b3rD1 CYS 265 HA 0.46 -0.02 0.28 -0.75 4.58 4.54 1b3rD1 CYS 265 HB2 -0.11 0.09 -0.04 -0.04 2.97 2.86 1b3rD1 CYS 265 HB3 -0.20 -0.12 0.05 -0.04 2.97 2.67 1b3rD1 LYS 266 H 0.05 0.18 -0.49 -0.55 8.42 7.61 1b3rD1 LYS 266 HA 0.07 0.28 0.23 -0.75 4.32 4.15 1b3rD1 LYS 266 HB2 0.03 0.06 -0.03 -0.04 1.87 1.90 1b3rD1 LYS 266 HB3 0.04 0.00 0.10 -0.04 1.79 1.90 1b3rD1 LYS 266 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 1b3rD1 LYS 266 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.38 1b3rD1 LYS 266 HD2 0.02 0.01 0.06 -0.04 1.69 1.75 1b3rD1 LYS 266 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1b3rD1 LYS 266 HE2 0.02 -0.02 0.05 -0.04 2.99 2.99 1b3rD1 LYS 266 HE3 0.02 0.15 0.15 -0.04 2.99 3.27 1b3rD1 GLU 267 H 0.08 0.33 -0.55 -0.55 8.60 7.92 1b3rD1 GLU 267 HA 0.03 0.26 1.14 -0.75 4.29 4.97 1b3rD1 GLU 267 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.00 1b3rD1 GLU 267 HB3 -0.03 -0.05 -0.09 -0.04 1.99 1.78 1b3rD1 GLU 267 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1b3rD1 GLU 267 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 1b3rD1 GLY 268 H 0.01 0.30 0.11 -0.55 8.43 8.31 1b3rD1 GLY 268 HA2 -0.17 0.04 0.52 -0.51 4.01 3.90 1b3rD1 GLY 268 HA3 -0.54 -0.06 0.29 -0.51 4.01 3.18 1b3rD1 ASN 269 H -0.14 0.65 0.46 -0.55 8.53 8.94 1b3rD1 ASN 269 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1b3rD1 ASN 269 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1b3rD1 ASN 269 HA 0.07 0.18 0.84 -0.75 4.76 5.10 1b3rD1 ASN 269 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.85 1b3rD1 ASN 269 HB3 0.01 0.05 0.08 -0.04 2.79 2.88 1b3rD1 ILE 270 H -0.17 0.29 0.41 -0.55 8.25 8.24 1b3rD1 ILE 270 HA 0.08 0.17 0.87 -0.75 4.18 4.55 1b3rD1 ILE 270 HB -0.08 -0.10 0.07 -0.04 1.89 1.74 1b3rD1 ILE 270 HG12 -0.00 0.11 -0.07 -0.04 1.49 1.49 1b3rD1 ILE 270 HG13 -0.03 -0.03 -0.35 -0.04 1.21 0.76 1b3rD1 ILE 270 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1b3rD1 ILE 270 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.69 1b3rD1 PHE 271 H 0.20 0.51 0.23 -0.55 8.34 8.72 1b3rD1 PHE 271 HA -0.04 0.19 0.96 -0.75 4.62 4.98 1b3rD1 PHE 271 HB2 -0.01 0.01 0.23 -0.04 3.15 3.34 1b3rD1 PHE 271 HB3 -0.06 -0.10 -0.01 -0.04 3.06 2.85 1b3rD1 PHE 271 HD2 -0.06 0.02 -0.24 -0.04 7.28 6.96 1b3rD1 PHE 271 HE2 -0.08 0.06 -0.25 -0.04 7.38 7.08 1b3rD1 PHE 271 HZ -0.06 0.18 0.02 -0.04 7.32 7.43 1b3rD1 VAL 272 H -0.00 0.81 0.31 -0.55 8.24 8.80 1b3rD1 VAL 272 HA 0.03 0.30 1.06 -0.75 4.13 4.77 1b3rD1 VAL 272 HB -0.03 -0.03 0.02 -0.04 2.12 2.05 1b3rD1 VAL 272 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 1b3rD1 VAL 272 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 1b3rD1 THR 273 H 0.02 0.43 0.38 -0.55 8.28 8.57 1b3rD1 THR 273 HA 0.01 0.17 1.07 -0.75 4.39 4.88 1b3rD1 THR 273 HB 0.01 -0.11 0.13 -0.04 4.32 4.32 1b3rD1 THR 273 HG23 0.01 0.06 -0.10 -0.04 1.22 1.15 1b3rD1 THR 274 H 0.01 0.46 0.36 -0.55 8.28 8.57 1b3rD1 THR 274 HA 0.01 0.06 0.63 -0.75 4.39 4.34 1b3rD1 THR 274 HB -0.01 0.30 -0.19 -0.04 4.32 4.38 1b3rD1 THR 274 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 1b3rD1 THR 275 H 0.02 -0.00 0.27 -0.55 8.28 8.02 1b3rD1 THR 275 HA 0.02 0.08 0.48 -0.75 4.39 4.22 1b3rD1 THR 275 HB 0.01 -0.06 0.20 -0.04 4.32 4.44 1b3rD1 THR 275 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1b3rD1 GLY 276 H 0.06 0.02 0.03 -0.55 8.43 7.98 1b3rD1 GLY 276 HA2 0.18 -0.09 0.25 -0.51 4.01 3.85 1b3rD1 GLY 276 HA3 0.12 0.20 0.59 -0.51 4.01 4.41 1b3rD1 CYS 277 H 0.02 -0.07 -0.05 -0.55 8.50 7.85 1b3rD1 CYS 277 HA -0.03 0.21 0.74 -0.75 4.58 4.74 1b3rD1 CYS 277 HB2 0.01 0.08 -0.19 -0.04 2.97 2.83 1b3rD1 CYS 277 HB3 0.01 -0.12 -0.11 -0.04 2.97 2.71 1b3rD1 VAL 278 H -0.04 0.16 0.08 -0.55 8.24 7.89 1b3rD1 VAL 278 HA -0.05 0.19 0.45 -0.75 4.13 3.96 1b3rD1 VAL 278 HB -0.02 0.03 0.03 -0.04 2.12 2.12 1b3rD1 VAL 278 HG13 -0.07 0.00 0.00 -0.04 0.97 0.87 1b3rD1 VAL 278 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1b3rD1 ASP 279 H -0.01 0.33 0.14 -0.55 8.40 8.31 1b3rD1 ASP 279 HA -0.01 -0.02 0.23 -0.75 4.63 4.07 1b3rD1 ASP 279 HB2 -0.01 0.18 -0.00 -0.04 2.71 2.84 1b3rD1 ASP 279 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 1b3rD1 ILE 280 H -0.01 0.37 0.06 -0.55 8.25 8.12 1b3rD1 ILE 280 HA -0.01 0.15 0.69 -0.75 4.18 4.25 1b3rD1 ILE 280 HB -0.02 0.14 0.17 -0.04 1.89 2.13 1b3rD1 ILE 280 HG12 -0.01 0.14 -0.17 -0.04 1.49 1.41 1b3rD1 ILE 280 HG13 -0.00 -0.24 0.03 -0.04 1.21 0.96 1b3rD1 ILE 280 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.77 1b3rD1 ILE 280 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 1b3rD1 ILE 281 H -0.05 0.48 0.25 -0.55 8.25 8.38 1b3rD1 ILE 281 HA -0.07 0.22 1.01 -0.75 4.18 4.60 1b3rD1 ILE 281 HB -0.20 -0.12 0.16 -0.04 1.89 1.69 1b3rD1 ILE 281 HG12 -0.27 0.10 -0.11 -0.04 1.49 1.17 1b3rD1 ILE 281 HG13 -0.11 -0.12 -0.29 -0.04 1.21 0.65 1b3rD1 ILE 281 HG23 -1.05 0.03 -0.14 -0.04 0.93 -0.27 1b3rD1 ILE 281 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.58 1b3rD1 LEU 282 H 0.07 0.22 -0.02 -0.55 8.37 8.10 1b3rD1 LEU 282 HA -0.18 0.16 0.84 -0.75 4.35 4.42 1b3rD1 LEU 282 HB2 -0.55 0.04 -0.01 -0.04 1.64 1.09 1b3rD1 LEU 282 HB3 -0.35 -0.09 0.10 -0.04 1.64 1.27 1b3rD1 LEU 282 HG -0.13 0.05 -0.02 -0.04 1.64 1.50 1b3rD1 LEU 282 HD13 -0.06 -0.04 -0.39 -0.04 0.93 0.40 1b3rD1 LEU 282 HD23 -0.11 0.05 -0.11 -0.04 0.89 0.68 1b3rD1 GLY 283 H -0.55 0.20 0.14 -0.55 8.43 7.68 1b3rD1 GLY 283 HA2 -1.63 0.12 0.33 -0.51 4.01 2.31 1b3rD1 GLY 283 HA3 -2.32 0.15 0.32 -0.51 4.01 1.66 1b3rD1 ARG 284 H -0.52 0.07 -0.17 -0.55 8.46 7.28 1b3rD1 ARG 284 HA -0.24 0.15 0.22 -0.75 4.34 3.71 1b3rD1 ARG 284 HB2 -0.20 0.12 0.03 -0.04 1.90 1.81 1b3rD1 ARG 284 HB3 -0.24 0.00 0.05 -0.04 1.80 1.57 1b3rD1 ARG 284 HG2 -0.63 -0.17 -0.09 -0.04 1.67 0.73 1b3rD1 ARG 284 HG3 -0.69 0.07 -0.30 -0.04 1.67 0.71 1b3rD1 ARG 284 HD2 -0.17 0.08 -0.05 -0.04 3.22 3.04 1b3rD1 ARG 284 HD3 -0.21 -0.00 -0.03 -0.04 3.22 2.93 1b3rD1 HIS 285 H -0.55 0.11 -0.75 -0.55 8.41 6.68 1b3rD1 HIS 285 HA -0.22 0.17 0.51 -0.75 4.63 4.34 1b3rD1 HIS 285 HB2 -0.63 0.10 0.10 -0.04 3.26 2.79 1b3rD1 HIS 285 HB3 -0.42 0.04 -0.01 -0.04 3.20 2.76 1b3rD1 HIS 285 HD2 -0.14 0.15 -0.21 -0.04 6.97 6.73 1b3rD1 HIS 285 HE1 -0.13 0.13 -0.04 -0.04 7.75 7.67 1b3rD1 PHE 286 H -0.53 0.30 -0.03 -0.55 8.34 7.53 1b3rD1 PHE 286 HA -0.19 0.04 0.23 -0.75 4.62 3.94 1b3rD1 PHE 286 HB2 -0.79 0.05 0.15 -0.04 3.15 2.52 1b3rD1 PHE 286 HB3 -0.07 0.04 -0.06 -0.04 3.06 2.93 1b3rD1 PHE 286 HD2 -0.44 -0.02 -0.20 -0.04 7.28 6.58 1b3rD1 PHE 286 HE2 -0.12 0.01 -0.16 -0.04 7.38 7.07 1b3rD1 PHE 286 HZ -0.08 -0.10 -0.18 -0.04 7.32 6.91 1b3rD1 GLU 287 H -0.17 0.53 -0.22 -0.55 8.60 8.19 1b3rD1 GLU 287 HA 0.12 -0.02 0.20 -0.75 4.29 3.83 1b3rD1 GLU 287 HB2 -0.03 0.09 -0.12 -0.04 2.09 1.99 1b3rD1 GLU 287 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 1b3rD1 GLU 287 HG2 0.31 -0.06 -0.03 -0.04 2.34 2.52 1b3rD1 GLU 287 HG3 -0.17 0.23 -0.06 -0.04 2.34 2.30 1b3rD1 GLN 288 H -0.02 0.37 -0.81 -0.55 8.47 7.46 1b3rD1 GLN 288 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1b3rD1 GLN 288 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.59 1b3rD1 GLN 288 HA 0.05 0.13 0.84 -0.75 4.36 4.62 1b3rD1 GLN 288 HB2 0.00 0.07 0.03 -0.04 2.15 2.21 1b3rD1 GLN 288 HB3 0.03 -0.08 -0.08 -0.04 2.02 1.85 1b3rD1 GLN 288 HG2 -0.01 -0.04 -0.19 -0.04 2.40 2.13 1b3rD1 GLN 288 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1b3rD1 MET 289 H 0.04 0.23 -0.02 -0.55 8.47 8.17 1b3rD1 MET 289 HA 0.10 0.28 0.41 -0.75 4.52 4.55 1b3rD1 MET 289 HB2 0.09 0.03 0.05 -0.04 2.15 2.28 1b3rD1 MET 289 HB3 0.08 0.05 0.01 -0.04 2.03 2.12 1b3rD1 MET 289 HG2 -0.28 0.09 -0.01 -0.04 2.63 2.39 1b3rD1 MET 289 HG3 -0.22 0.01 -0.12 -0.04 2.56 2.18 1b3rD1 MET 289 HE3 -1.11 -0.06 -0.19 -0.04 2.10 0.70 1b3rD1 LYS 290 H 0.11 0.19 0.14 -0.55 8.42 8.30 1b3rD1 LYS 290 HA -0.07 0.09 0.46 -0.75 4.32 4.05 1b3rD1 LYS 290 HB2 0.02 0.04 0.00 -0.04 1.87 1.89 1b3rD1 LYS 290 HB3 -0.05 -0.08 0.10 -0.04 1.79 1.72 1b3rD1 LYS 290 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 1b3rD1 LYS 290 HG3 0.07 0.08 -0.04 -0.04 1.46 1.53 1b3rD1 LYS 290 HD2 0.02 0.03 -0.08 -0.04 1.69 1.62 1b3rD1 LYS 290 HD3 0.01 -0.09 0.03 -0.04 1.68 1.58 1b3rD1 LYS 290 HE2 0.03 -0.08 0.09 -0.04 2.99 2.98 1b3rD1 LYS 290 HE3 0.04 0.14 0.14 -0.04 2.99 3.27 1b3rD1 ASP 291 H -0.43 0.12 0.15 -0.55 8.40 7.70 1b3rD1 ASP 291 HA -0.27 -0.10 0.47 -0.75 4.63 3.97 1b3rD1 ASP 291 HB2 -0.44 0.03 0.17 -0.04 2.71 2.43 1b3rD1 ASP 291 HB3 -0.14 0.03 0.14 -0.04 2.70 2.70 1b3rD1 ASP 292 H 0.01 0.26 0.42 -0.55 8.40 8.54 1b3rD1 ASP 292 HA 0.04 0.01 0.34 -0.75 4.63 4.27 1b3rD1 ASP 292 HB2 -0.00 0.07 -0.31 -0.04 2.71 2.43 1b3rD1 ASP 292 HB3 0.02 0.01 0.26 -0.04 2.70 2.95 1b3rD1 ALA 293 H 0.06 0.24 0.02 -0.55 8.40 8.17 1b3rD1 ALA 293 HA 0.10 0.23 0.45 -0.75 4.34 4.37 1b3rD1 ALA 293 HB3 0.19 -0.03 -0.04 -0.04 1.41 1.49 1b3rD1 ILE 294 H 0.15 0.62 0.32 -0.55 8.25 8.78 1b3rD1 ILE 294 HA 0.09 0.30 0.97 -0.75 4.18 4.79 1b3rD1 ILE 294 HB 0.06 -0.10 0.26 -0.04 1.89 2.08 1b3rD1 ILE 294 HG12 0.05 0.01 -0.01 -0.04 1.49 1.49 1b3rD1 ILE 294 HG13 0.05 0.21 -0.04 -0.04 1.21 1.39 1b3rD1 ILE 294 HG23 0.05 -0.04 -0.08 -0.04 0.93 0.82 1b3rD1 ILE 294 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1b3rD1 VAL 295 H 0.10 0.65 0.29 -0.55 8.24 8.74 1b3rD1 VAL 295 HA 0.18 0.16 1.03 -0.75 4.13 4.75 1b3rD1 VAL 295 HB 0.16 -0.03 0.08 -0.04 2.12 2.29 1b3rD1 VAL 295 HG13 0.11 -0.04 -0.17 -0.04 0.97 0.83 1b3rD1 VAL 295 HG23 0.09 0.03 -0.36 -0.04 0.95 0.68 1b3rD1 CYS 296 H 0.09 0.81 0.38 -0.55 8.50 9.22 1b3rD1 CYS 296 HA 0.04 0.16 1.02 -0.75 4.58 5.03 1b3rD1 CYS 296 HB2 0.00 -0.05 0.09 -0.04 2.97 2.97 1b3rD1 CYS 296 HB3 0.03 0.07 -0.13 -0.04 2.97 2.89 1b3rD1 ASN 297 H -0.02 0.36 0.19 -0.55 8.53 8.52 1b3rD1 ASN 297 HD21 0.03 0.32 -0.28 -0.04 7.03 7.06 1b3rD1 ASN 297 HD22 -0.05 0.34 -0.09 -0.04 7.74 7.91 1b3rD1 ASN 297 HA 0.01 0.01 1.05 -0.75 4.76 5.08 1b3rD1 ASN 297 HB2 0.01 0.01 -0.13 -0.04 2.88 2.73 1b3rD1 ASN 297 HB3 -0.03 0.22 -0.15 -0.04 2.79 2.79 1b3rD1 ILE 298 H 0.00 0.60 0.33 -0.55 8.25 8.63 1b3rD1 ILE 298 HA -0.04 0.02 0.84 -0.75 4.18 4.25 1b3rD1 ILE 298 HB -0.01 0.00 -0.11 -0.04 1.89 1.73 1b3rD1 ILE 298 HG12 0.03 0.05 0.20 -0.04 1.49 1.73 1b3rD1 ILE 298 HG13 -0.00 -0.21 0.15 -0.04 1.21 1.10 1b3rD1 ILE 298 HG23 0.00 0.06 -0.06 -0.04 0.93 0.89 1b3rD1 ILE 298 HD13 0.03 0.03 0.03 -0.04 0.88 0.92 1b3rD1 GLY 299 H 0.02 -0.02 -0.02 -0.55 8.43 7.87 1b3rD1 GLY 299 HA2 0.05 0.22 0.49 -0.51 4.01 4.25 1b3rD1 GLY 299 HA3 0.06 -0.15 0.21 -0.51 4.01 3.62 1b3rD1 HIS 300 H 0.15 0.03 0.04 -0.55 8.41 8.09 1b3rD1 HIS 300 HA 0.11 0.14 0.70 -0.75 4.63 4.83 1b3rD1 HIS 300 HB2 0.06 0.00 0.04 -0.04 3.26 3.33 1b3rD1 HIS 300 HB3 0.06 -0.10 0.02 -0.04 3.20 3.13 1b3rD1 HIS 300 HD2 0.07 0.10 0.02 -0.04 6.97 7.11 1b3rD1 HIS 300 HE1 0.08 0.04 -0.00 -0.04 7.75 7.82 1b3rD1 PHE 301 H 0.24 0.16 0.13 -0.55 8.34 8.31 1b3rD1 PHE 301 HA 0.06 -0.07 0.35 -0.75 4.62 4.21 1b3rD1 PHE 301 HB2 -0.01 -0.01 0.20 -0.04 3.15 3.29 1b3rD1 PHE 301 HB3 0.07 0.09 0.03 -0.04 3.06 3.21 1b3rD1 PHE 301 HD2 0.00 0.05 0.04 -0.04 7.28 7.33 1b3rD1 PHE 301 HE2 -0.03 0.06 0.04 -0.04 7.38 7.40 1b3rD1 PHE 301 HZ -0.04 0.06 0.02 -0.04 7.32 7.32 1b3rD1 ASP 302 H -0.04 0.13 0.24 -0.55 8.40 8.18 1b3rD1 ASP 302 HA 0.04 0.27 0.43 -0.75 4.63 4.62 1b3rD1 ASP 302 HB2 0.09 0.03 0.11 -0.04 2.71 2.90 1b3rD1 ASP 302 HB3 0.11 0.02 -0.02 -0.04 2.70 2.77 1b3rD1 VAL 303 H 0.13 0.52 -0.12 -0.55 8.24 8.23 1b3rD1 VAL 303 HA 0.01 0.17 0.51 -0.75 4.13 4.07 1b3rD1 VAL 303 HB -0.12 -0.06 -0.00 -0.04 2.12 1.89 1b3rD1 VAL 303 HG13 -0.12 0.07 0.01 -0.04 0.97 0.90 1b3rD1 VAL 303 HG23 -0.33 0.04 -0.32 -0.04 0.95 0.31 1b3rD1 GLU 304 H 0.03 0.15 -0.21 -0.55 8.60 8.02 1b3rD1 GLU 304 HA -0.01 0.13 0.60 -0.75 4.29 4.26 1b3rD1 GLU 304 HB2 0.02 0.03 0.05 -0.04 2.09 2.16 1b3rD1 GLU 304 HB3 0.01 -0.06 0.11 -0.04 1.99 2.00 1b3rD1 GLU 304 HG2 -0.00 0.47 0.01 -0.04 2.34 2.77 1b3rD1 GLU 304 HG3 0.05 0.14 0.05 -0.04 2.34 2.54 1b3rD1 ILE 305 H 0.04 0.27 -0.14 -0.55 8.25 7.86 1b3rD1 ILE 305 HA 0.02 0.13 0.98 -0.75 4.18 4.56 1b3rD1 ILE 305 HB 0.08 0.03 0.01 -0.04 1.89 1.97 1b3rD1 ILE 305 HG12 0.02 0.06 -0.19 -0.04 1.49 1.34 1b3rD1 ILE 305 HG13 0.03 -0.24 -0.31 -0.04 1.21 0.65 1b3rD1 ILE 305 HG23 0.25 0.03 -0.19 -0.04 0.93 0.98 1b3rD1 ILE 305 HD13 0.06 0.05 -0.28 -0.04 0.88 0.66 1b3rD1 ASP 306 H 0.12 0.72 0.22 -0.55 8.40 8.91 1b3rD1 ASP 306 HA 0.10 0.12 0.62 -0.75 4.63 4.71 1b3rD1 ASP 306 HB2 0.05 0.07 0.22 -0.04 2.71 3.01 1b3rD1 ASP 306 HB3 0.22 -0.03 0.27 -0.04 2.70 3.12 1b3rD1 VAL 307 H 0.09 0.54 0.08 -0.55 8.24 8.40 1b3rD1 VAL 307 HA -0.01 0.10 0.38 -0.75 4.13 3.84 1b3rD1 VAL 307 HB 0.06 0.02 0.11 -0.04 2.12 2.26 1b3rD1 VAL 307 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1b3rD1 VAL 307 HG23 0.06 0.08 -0.13 -0.04 0.95 0.92 1b3rD1 LYS 308 H 0.08 0.14 -0.03 -0.55 8.42 8.05 1b3rD1 LYS 308 HA 0.03 0.12 0.31 -0.75 4.32 4.02 1b3rD1 LYS 308 HB2 0.08 -0.06 0.06 -0.04 1.87 1.90 1b3rD1 LYS 308 HB3 0.04 0.10 -0.02 -0.04 1.79 1.87 1b3rD1 LYS 308 HG2 0.05 -0.05 0.07 -0.04 1.46 1.48 1b3rD1 LYS 308 HG3 0.05 0.03 0.03 -0.04 1.46 1.53 1b3rD1 LYS 308 HD2 0.03 0.02 0.00 -0.04 1.69 1.71 1b3rD1 LYS 308 HD3 0.03 0.05 -0.00 -0.04 1.68 1.71 1b3rD1 LYS 308 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 1b3rD1 LYS 308 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1b3rD1 TRP 309 H 0.23 0.03 -0.55 -0.55 7.97 7.13 1b3rD1 TRP 309 HE1 -0.00 0.06 -0.03 -0.04 10.20 10.19 1b3rD1 TRP 309 HA -0.03 0.09 0.21 -0.75 4.62 4.13 1b3rD1 TRP 309 HB2 0.02 -0.09 0.07 -0.04 3.23 3.19 1b3rD1 TRP 309 HB3 0.00 0.19 0.06 -0.04 3.23 3.44 1b3rD1 TRP 309 HD1 -0.00 0.01 0.01 -0.04 7.22 7.20 1b3rD1 TRP 309 HE3 -0.34 0.05 -0.35 -0.04 7.59 6.91 1b3rD1 TRP 309 HZ2 0.00 0.05 -0.06 -0.04 7.44 7.39 1b3rD1 TRP 309 HZ3 -0.21 0.04 -0.14 -0.04 7.13 6.78 1b3rD1 TRP 309 HH2 -0.00 0.04 -0.08 -0.04 7.19 7.11 1b3rD1 LEU 310 H 0.07 0.22 -0.27 -0.55 8.37 7.85 1b3rD1 LEU 310 HA -0.31 0.01 0.29 -0.75 4.35 3.59 1b3rD1 LEU 310 HB2 -0.45 0.15 0.20 -0.04 1.64 1.50 1b3rD1 LEU 310 HB3 -1.69 0.02 -0.01 -0.04 1.64 -0.09 1b3rD1 LEU 310 HG -0.83 0.00 -0.01 -0.04 1.64 0.76 1b3rD1 LEU 310 HD13 -0.72 -0.01 -0.08 -0.04 0.93 0.07 1b3rD1 LEU 310 HD23 -0.77 0.00 -0.07 -0.04 0.89 0.01 1b3rD1 ASN 311 H -0.09 0.54 -0.12 -0.55 8.53 8.31 1b3rD1 ASN 311 HD21 0.07 -0.04 -0.09 -0.04 7.03 6.92 1b3rD1 ASN 311 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.62 1b3rD1 ASN 311 HA 0.18 0.02 0.27 -0.75 4.76 4.47 1b3rD1 ASN 311 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 1b3rD1 ASN 311 HB3 0.02 0.00 -0.01 -0.04 2.79 2.76 1b3rD1 GLU 312 H -0.17 0.53 -0.22 -0.55 8.60 8.20 1b3rD1 GLU 312 HA -0.12 0.18 0.76 -0.75 4.29 4.35 1b3rD1 GLU 312 HB2 -0.22 -0.04 0.01 -0.04 2.09 1.79 1b3rD1 GLU 312 HB3 -0.14 -0.03 0.12 -0.04 1.99 1.89 1b3rD1 GLU 312 HG2 -0.06 0.01 -0.05 -0.04 2.34 2.20 1b3rD1 GLU 312 HG3 -0.06 0.08 -0.02 -0.04 2.34 2.30 1b3rD1 ASN 313 H -0.48 0.39 -0.14 -0.55 8.53 7.75 1b3rD1 ASN 313 HD21 -0.70 -0.10 -0.12 -0.04 7.03 6.08 1b3rD1 ASN 313 HD22 -1.23 0.49 0.01 -0.04 7.74 6.96 1b3rD1 ASN 313 HA -0.37 0.22 1.01 -0.75 4.76 4.86 1b3rD1 ASN 313 HB2 -2.06 0.03 -0.02 -0.04 2.88 0.79 1b3rD1 ASN 313 HB3 -0.87 -0.11 0.12 -0.04 2.79 1.88 1b3rD1 ALA 314 H -0.22 0.35 0.08 -0.55 8.40 8.06 1b3rD1 ALA 314 HA -0.08 -0.03 0.92 -0.75 4.34 4.40 1b3rD1 ALA 314 HB3 0.13 -0.02 0.15 -0.04 1.41 1.64 1b3rD1 VAL 315 H -0.02 0.32 0.25 -0.55 8.24 8.25 1b3rD1 VAL 315 HA -0.04 0.07 0.46 -0.75 4.13 3.88 1b3rD1 VAL 315 HB -0.00 -0.05 0.01 -0.04 2.12 2.03 1b3rD1 VAL 315 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1b3rD1 VAL 315 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.79 1b3rD1 GLU 316 H 0.00 0.14 0.10 -0.55 8.60 8.30 1b3rD1 GLU 316 HA -0.03 0.25 0.86 -0.75 4.29 4.62 1b3rD1 GLU 316 HB2 -0.02 -0.09 -0.04 -0.04 2.09 1.90 1b3rD1 GLU 316 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 1b3rD1 GLU 316 HG2 -0.02 0.10 -0.14 -0.04 2.34 2.24 1b3rD1 GLU 316 HG3 -0.01 -0.08 -0.18 -0.04 2.34 2.03 1b3rD1 LYS 317 H -0.09 0.31 0.10 -0.55 8.42 8.19 1b3rD1 LYS 317 HA -0.36 0.16 0.62 -0.75 4.32 3.99 1b3rD1 LYS 317 HB2 -0.33 0.12 -0.03 -0.04 1.87 1.59 1b3rD1 LYS 317 HB3 -0.16 0.00 -0.07 -0.04 1.79 1.51 1b3rD1 LYS 317 HG2 -0.24 -0.04 -0.34 -0.04 1.46 0.80 1b3rD1 LYS 317 HG3 -0.65 -0.05 -0.11 -0.04 1.46 0.62 1b3rD1 LYS 317 HD2 -0.41 -0.01 -0.10 -0.04 1.69 1.13 1b3rD1 LYS 317 HD3 -0.13 0.05 -0.08 -0.04 1.68 1.48 1b3rD1 LYS 317 HE2 -0.12 -0.00 -0.12 -0.04 2.99 2.70 1b3rD1 LYS 317 HE3 -0.19 -0.05 -0.11 -0.04 2.99 2.59 1b3rD1 VAL 318 H -0.23 0.51 0.30 -0.55 8.24 8.27 1b3rD1 VAL 318 HA -0.10 0.16 0.86 -0.75 4.13 4.30 1b3rD1 VAL 318 HB -0.05 0.05 0.10 -0.04 2.12 2.18 1b3rD1 VAL 318 HG13 -0.06 0.05 -0.24 -0.04 0.97 0.68 1b3rD1 VAL 318 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.67 1b3rD1 ASN 319 H -0.07 0.19 0.12 -0.55 8.53 8.23 1b3rD1 ASN 319 HD21 -0.02 -0.09 -0.17 -0.04 7.03 6.71 1b3rD1 ASN 319 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.56 1b3rD1 ASN 319 HA -0.06 0.11 0.99 -0.75 4.76 5.05 1b3rD1 ASN 319 HB2 -0.05 -0.05 0.08 -0.04 2.88 2.82 1b3rD1 ASN 319 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 1b3rD1 ILE 320 H -0.03 0.51 0.31 -0.55 8.25 8.49 1b3rD1 ILE 320 HA -0.02 0.06 0.60 -0.75 4.18 4.07 1b3rD1 ILE 320 HB -0.01 0.02 0.03 -0.04 1.89 1.89 1b3rD1 ILE 320 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.37 1b3rD1 ILE 320 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.98 1b3rD1 ILE 320 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1b3rD1 ILE 320 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 1b3rD1 LYS 321 H -0.01 0.43 0.21 -0.55 8.42 8.49 1b3rD1 LYS 321 HA -0.01 0.07 0.42 -0.75 4.32 4.05 1b3rD1 LYS 321 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.96 1b3rD1 LYS 321 HB3 -0.00 0.08 -0.31 -0.04 1.79 1.52 1b3rD1 LYS 321 HG2 -0.00 -0.10 -0.42 -0.04 1.46 0.90 1b3rD1 LYS 321 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.35 1b3rD1 LYS 321 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 1b3rD1 LYS 321 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1b3rD1 LYS 321 HE2 0.00 0.08 0.01 -0.04 2.99 3.05 1b3rD1 LYS 321 HE3 0.00 -0.10 -0.00 -0.04 2.99 2.84 1b3rD1 PRO 322 HA -0.01 -0.09 0.42 -0.51 4.44 4.26 1b3rD1 PRO 322 HB2 -0.00 0.09 0.10 -0.04 2.28 2.42 1b3rD1 PRO 322 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1b3rD1 PRO 322 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1b3rD1 PRO 322 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1b3rD1 PRO 322 HD2 -0.00 0.17 0.18 -0.04 3.68 3.99 1b3rD1 PRO 322 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 1b3rD1 GLN 323 H -0.01 0.08 0.20 -0.55 8.47 8.20 1b3rD1 GLN 323 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.85 1b3rD1 GLN 323 HE22 -0.03 0.07 0.06 -0.04 7.69 7.75 1b3rD1 GLN 323 HA -0.01 -0.09 0.34 -0.75 4.36 3.85 1b3rD1 GLN 323 HB2 -0.01 0.33 0.11 -0.04 2.15 2.53 1b3rD1 GLN 323 HB3 -0.01 -0.28 0.20 -0.04 2.02 1.88 1b3rD1 GLN 323 HG2 -0.01 -0.09 -0.35 -0.04 2.40 1.90 1b3rD1 GLN 323 HG3 -0.02 0.45 -0.02 -0.04 2.39 2.76 1b3rD1 VAL 324 H -0.01 0.58 -0.24 -0.55 8.24 8.02 1b3rD1 VAL 324 HA 0.01 0.15 1.05 -0.75 4.13 4.59 1b3rD1 VAL 324 HB -0.00 -0.09 0.15 -0.04 2.12 2.13 1b3rD1 VAL 324 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 1b3rD1 VAL 324 HG23 0.00 0.10 -0.12 -0.04 0.95 0.89 1b3rD1 ASP 325 H 0.03 0.56 0.32 -0.55 8.40 8.75 1b3rD1 ASP 325 HA -0.07 0.26 1.14 -0.75 4.63 5.20 1b3rD1 ASP 325 HB2 0.06 -0.05 0.08 -0.04 2.71 2.75 1b3rD1 ASP 325 HB3 -0.23 0.03 0.00 -0.04 2.70 2.46 1b3rD1 ARG 326 H -0.16 0.54 0.36 -0.55 8.46 8.65 1b3rD1 ARG 326 HA 0.08 0.29 1.02 -0.75 4.34 4.98 1b3rD1 ARG 326 HB2 -0.00 0.03 -0.15 -0.04 1.90 1.73 1b3rD1 ARG 326 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.78 1b3rD1 ARG 326 HG2 0.03 -0.01 -0.29 -0.04 1.67 1.37 1b3rD1 ARG 326 HG3 0.05 0.01 -0.19 -0.04 1.67 1.49 1b3rD1 ARG 326 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 1b3rD1 ARG 326 HD3 0.00 -0.03 -0.11 -0.04 3.22 3.05 1b3rD1 TYR 327 H 0.28 0.66 0.31 -0.55 8.29 8.98 1b3rD1 TYR 327 HA -0.03 0.22 0.92 -0.75 4.56 4.92 1b3rD1 TYR 327 HB2 -0.04 -0.08 0.11 -0.04 3.06 3.02 1b3rD1 TYR 327 HB3 -0.05 0.13 -0.00 -0.04 2.98 3.01 1b3rD1 TYR 327 HD2 -0.06 0.24 -0.00 -0.04 7.15 7.28 1b3rD1 TYR 327 HE2 -0.05 -0.01 -0.22 -0.04 6.85 6.53 1b3rD1 LEU 328 H 0.07 0.36 0.10 -0.55 8.37 8.36 1b3rD1 LEU 328 HA 0.08 0.23 0.78 -0.75 4.35 4.68 1b3rD1 LEU 328 HB2 0.03 0.03 -0.03 -0.04 1.64 1.62 1b3rD1 LEU 328 HB3 0.02 -0.19 0.15 -0.04 1.64 1.57 1b3rD1 LEU 328 HG 0.03 0.08 -0.16 -0.04 1.64 1.55 1b3rD1 LEU 328 HD13 0.06 0.03 -0.14 -0.04 0.93 0.83 1b3rD1 LEU 328 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1b3rD1 LEU 329 H 0.09 0.72 0.22 -0.55 8.37 8.86 1b3rD1 LEU 329 HA 0.03 0.18 0.93 -0.75 4.35 4.74 1b3rD1 LEU 329 HB2 0.12 0.03 0.07 -0.04 1.64 1.82 1b3rD1 LEU 329 HB3 0.13 -0.07 0.09 -0.04 1.64 1.75 1b3rD1 LEU 329 HG 0.13 0.06 -0.19 -0.04 1.64 1.60 1b3rD1 LEU 329 HD13 0.25 0.00 -0.23 -0.04 0.93 0.91 1b3rD1 LEU 329 HD23 0.17 -0.00 -0.12 -0.04 0.89 0.89 1b3rD1 LYS 330 H 0.02 0.27 0.20 -0.55 8.42 8.36 1b3rD1 LYS 330 HA 0.00 0.11 0.34 -0.75 4.32 4.02 1b3rD1 LYS 330 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 1b3rD1 LYS 330 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 1b3rD1 LYS 330 HG2 -0.02 0.01 0.06 -0.04 1.46 1.46 1b3rD1 LYS 330 HG3 -0.04 0.01 0.12 -0.04 1.46 1.51 1b3rD1 LYS 330 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.66 1b3rD1 LYS 330 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.63 1b3rD1 LYS 330 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.84 1b3rD1 LYS 330 HE3 -0.12 0.29 0.04 -0.04 2.99 3.16 1b3rD1 ASN 331 H 0.03 -0.02 -0.51 -0.55 8.53 7.49 1b3rD1 ASN 331 HD21 0.02 0.08 -0.07 -0.04 7.03 7.02 1b3rD1 ASN 331 HD22 -0.03 0.13 0.06 -0.04 7.74 7.85 1b3rD1 ASN 331 HA -0.03 0.19 0.59 -0.75 4.76 4.76 1b3rD1 ASN 331 HB2 -0.12 0.07 0.14 -0.04 2.88 2.93 1b3rD1 ASN 331 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.75 1b3rD1 GLY 332 H 0.02 0.47 -0.35 -0.55 8.43 8.02 1b3rD1 GLY 332 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1b3rD1 GLY 332 HA3 0.03 0.17 0.63 -0.51 4.01 4.32 1b3rD1 HIS 333 H 0.06 -0.01 -0.24 -0.55 8.41 7.68 1b3rD1 HIS 333 HA 0.05 0.15 0.73 -0.75 4.63 4.80 1b3rD1 HIS 333 HB2 0.07 -0.05 -0.08 -0.04 3.26 3.16 1b3rD1 HIS 333 HB3 0.07 0.07 -0.17 -0.04 3.20 3.13 1b3rD1 HIS 333 HD2 0.04 0.02 -0.24 -0.04 6.97 6.75 1b3rD1 HIS 333 HE1 0.04 0.05 -0.02 -0.04 7.75 7.77 1b3rD1 ARG 334 H 0.10 0.06 0.27 -0.55 8.46 8.33 1b3rD1 ARG 334 HA 0.11 0.47 1.03 -0.75 4.34 5.19 1b3rD1 ARG 334 HB2 0.05 -0.05 0.12 -0.04 1.90 1.98 1b3rD1 ARG 334 HB3 0.06 -0.00 -0.08 -0.04 1.80 1.74 1b3rD1 ARG 334 HG2 0.04 0.01 -0.09 -0.04 1.67 1.59 1b3rD1 ARG 334 HG3 0.06 0.00 -0.17 -0.04 1.67 1.51 1b3rD1 ARG 334 HD2 0.08 0.08 -0.26 -0.04 3.22 3.08 1b3rD1 ARG 334 HD3 0.08 -0.16 0.06 -0.04 3.22 3.16 1b3rD1 ILE 335 H 0.14 0.54 0.28 -0.55 8.25 8.65 1b3rD1 ILE 335 HA 0.10 0.27 0.95 -0.75 4.18 4.75 1b3rD1 ILE 335 HB 0.01 -0.08 0.10 -0.04 1.89 1.87 1b3rD1 ILE 335 HG12 0.12 -0.00 -0.38 -0.04 1.49 1.19 1b3rD1 ILE 335 HG13 0.10 -0.09 -0.14 -0.04 1.21 1.04 1b3rD1 ILE 335 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.64 1b3rD1 ILE 335 HD13 0.14 0.09 -0.11 -0.04 0.88 0.96 1b3rD1 ILE 336 H 0.09 0.65 0.14 -0.55 8.25 8.58 1b3rD1 ILE 336 HA 0.09 0.19 0.94 -0.75 4.18 4.65 1b3rD1 ILE 336 HB 0.06 0.10 0.21 -0.04 1.89 2.23 1b3rD1 ILE 336 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.39 1b3rD1 ILE 336 HG13 0.06 -0.06 -0.10 -0.04 1.21 1.07 1b3rD1 ILE 336 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1b3rD1 ILE 336 HD13 0.03 0.04 -0.04 -0.04 0.88 0.88 1b3rD1 LEU 337 H 0.13 0.69 0.37 -0.55 8.37 9.02 1b3rD1 LEU 337 HA 0.09 0.25 0.90 -0.75 4.35 4.84 1b3rD1 LEU 337 HB2 0.16 0.06 -0.02 -0.04 1.64 1.79 1b3rD1 LEU 337 HB3 0.18 -0.09 0.05 -0.04 1.64 1.74 1b3rD1 LEU 337 HG -0.01 -0.00 -0.08 -0.04 1.64 1.51 1b3rD1 LEU 337 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.78 1b3rD1 LEU 337 HD23 0.08 0.04 0.07 -0.04 0.89 1.03 1b3rD1 LEU 338 H 0.05 0.44 0.34 -0.55 8.37 8.66 1b3rD1 LEU 338 HA 0.02 0.39 1.14 -0.75 4.35 5.16 1b3rD1 LEU 338 HB2 0.01 -0.16 0.10 -0.04 1.64 1.55 1b3rD1 LEU 338 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 1b3rD1 LEU 338 HG 0.03 -0.01 -0.16 -0.04 1.64 1.46 1b3rD1 LEU 338 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 1b3rD1 LEU 338 HD23 0.02 0.05 -0.15 -0.04 0.89 0.77 1b3rD1 ALA 339 H -0.00 0.93 0.37 -0.55 8.40 9.16 1b3rD1 ALA 339 HA -0.02 0.11 0.34 -0.75 4.34 4.01 1b3rD1 ALA 339 HB3 -0.07 0.05 -0.08 -0.04 1.41 1.27 1b3rD1 GLU 340 H 0.02 0.21 -0.48 -0.55 8.60 7.80 1b3rD1 GLU 340 HA 0.05 0.07 0.16 -0.75 4.29 3.81 1b3rD1 GLU 340 HB2 0.01 0.14 0.07 -0.04 2.09 2.28 1b3rD1 GLU 340 HB3 0.04 0.00 0.18 -0.04 1.99 2.16 1b3rD1 GLU 340 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 1b3rD1 GLU 340 HG3 0.01 -0.08 -0.27 -0.04 2.34 1.96 1b3rD1 GLY 341 H 0.01 0.48 -0.29 -0.55 8.43 8.09 1b3rD1 GLY 341 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1b3rD1 GLY 341 HA3 0.02 0.07 0.50 -0.51 4.01 4.10 1b3rD1 ARG 342 H -0.09 0.45 -0.43 -0.55 8.46 7.85 1b3rD1 ARG 342 HA -0.36 -0.18 0.77 -0.75 4.34 3.82 1b3rD1 ARG 342 HB2 -0.21 0.27 0.10 -0.04 1.90 2.02 1b3rD1 ARG 342 HB3 -0.85 -0.18 0.16 -0.04 1.80 0.89 1b3rD1 ARG 342 HG2 -0.06 -0.15 0.02 -0.04 1.67 1.44 1b3rD1 ARG 342 HG3 -0.04 0.16 -0.09 -0.04 1.67 1.66 1b3rD1 ARG 342 HD2 0.19 -0.07 0.02 -0.04 3.22 3.33 1b3rD1 ARG 342 HD3 0.23 -0.03 0.00 -0.04 3.22 3.38 1b3rD1 LEU 343 H -0.99 0.07 0.09 -0.55 8.37 6.99 1b3rD1 LEU 343 HA -0.17 0.23 0.38 -0.75 4.35 4.03 1b3rD1 LEU 343 HB2 -0.21 -0.04 0.18 -0.04 1.64 1.53 1b3rD1 LEU 343 HB3 -0.10 -0.01 0.06 -0.04 1.64 1.55 1b3rD1 LEU 343 HG -0.70 -0.06 0.06 -0.04 1.64 0.89 1b3rD1 LEU 343 HD13 0.13 0.02 0.03 -0.04 0.93 1.08 1b3rD1 LEU 343 HD23 -0.07 0.05 -0.43 -0.04 0.89 0.40 1b3rD1 VAL 344 H -0.08 0.73 0.45 -0.55 8.24 8.79 1b3rD1 VAL 344 HA -0.06 0.08 0.32 -0.75 4.13 3.72 1b3rD1 VAL 344 HB -0.03 0.01 0.10 -0.04 2.12 2.16 1b3rD1 VAL 344 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 1b3rD1 VAL 344 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1b3rD1 ASN 345 H -0.04 0.10 -0.15 -0.55 8.53 7.90 1b3rD1 ASN 345 HD21 -0.17 0.03 -0.02 -0.04 7.03 6.82 1b3rD1 ASN 345 HD22 -0.08 0.02 -0.14 -0.04 7.74 7.51 1b3rD1 ASN 345 HA -0.01 0.19 0.29 -0.75 4.76 4.48 1b3rD1 ASN 345 HB2 0.02 0.04 -0.09 -0.04 2.88 2.82 1b3rD1 ASN 345 HB3 0.02 0.04 -0.07 -0.04 2.79 2.74 1b3rD1 LEU 346 H -0.06 0.07 -0.31 -0.55 8.37 7.53 1b3rD1 LEU 346 HA -0.03 0.14 0.55 -0.75 4.35 4.26 1b3rD1 LEU 346 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 1b3rD1 LEU 346 HB3 0.01 0.04 -0.00 -0.04 1.64 1.64 1b3rD1 LEU 346 HG -0.08 -0.09 -0.04 -0.04 1.64 1.40 1b3rD1 LEU 346 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 1b3rD1 LEU 346 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.73 1b3rD1 GLY 347 H -0.07 0.57 0.03 -0.55 8.43 8.42 1b3rD1 GLY 347 HA2 -0.03 0.05 0.44 -0.51 4.01 3.96 1b3rD1 GLY 347 HA3 -0.06 -0.04 0.26 -0.51 4.01 3.66 1b3rD1 CYS 348 H -0.03 0.42 -0.05 -0.55 8.50 8.29 1b3rD1 CYS 348 HA -0.01 0.26 0.95 -0.75 4.58 5.03 1b3rD1 CYS 348 HB2 -0.01 -0.04 0.07 -0.04 2.97 2.94 1b3rD1 CYS 348 HB3 -0.01 0.10 0.17 -0.04 2.97 3.19 1b3rD1 ALA 349 H -0.01 0.08 -0.36 -0.55 8.40 7.57 1b3rD1 ALA 349 HA 0.01 0.23 0.74 -0.75 4.34 4.56 1b3rD1 ALA 349 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1b3rD1 MET 350 H 0.03 0.14 0.14 -0.55 8.47 8.23 1b3rD1 MET 350 HA 0.02 0.25 0.93 -0.75 4.52 4.96 1b3rD1 MET 350 HB2 0.04 0.03 0.07 -0.04 2.15 2.25 1b3rD1 MET 350 HB3 0.04 -0.06 0.15 -0.04 2.03 2.12 1b3rD1 MET 350 HG2 0.03 -0.01 -0.31 -0.04 2.63 2.29 1b3rD1 MET 350 HG3 0.04 0.00 -0.04 -0.04 2.56 2.52 1b3rD1 MET 350 HE3 0.03 0.05 -0.14 -0.04 2.10 1.99 1b3rD1 GLY 351 H 0.00 0.49 -0.14 -0.55 8.43 8.23 1b3rD1 GLY 351 HA2 -0.07 -0.11 0.04 -0.51 4.01 3.35 1b3rD1 GLY 351 HA3 -0.05 0.03 0.46 -0.51 4.01 3.94 1b3rD1 HIS 352 H -0.11 0.02 0.11 -0.55 8.41 7.89 1b3rD1 HIS 352 HA 0.05 0.16 0.52 -0.75 4.63 4.60 1b3rD1 HIS 352 HB2 0.03 -0.06 0.08 -0.04 3.26 3.28 1b3rD1 HIS 352 HB3 0.07 0.05 0.07 -0.04 3.20 3.35 1b3rD1 HIS 352 HD2 0.04 0.08 -0.32 -0.04 6.97 6.73 1b3rD1 HIS 352 HE1 0.04 0.10 0.14 -0.04 7.75 7.99 1b3rD1 PRO 353 HA 0.09 0.13 0.40 -0.51 4.44 4.56 1b3rD1 PRO 353 HB2 0.13 -0.13 0.05 -0.04 2.28 2.30 1b3rD1 PRO 353 HB3 0.09 0.09 0.14 -0.04 2.02 2.30 1b3rD1 PRO 353 HG2 0.08 0.10 0.10 -0.04 2.03 2.26 1b3rD1 PRO 353 HG3 0.08 0.13 0.08 -0.04 2.03 2.28 1b3rD1 PRO 353 HD2 0.12 0.04 0.23 -0.04 3.68 4.03 1b3rD1 PRO 353 HD3 0.15 0.20 0.27 -0.04 3.65 4.23 1b3rD1 SER 354 H 0.08 0.22 0.18 -0.55 8.46 8.40 1b3rD1 SER 354 HA 0.04 0.01 0.38 -0.75 4.49 4.17 1b3rD1 SER 354 HB2 0.08 0.05 0.14 -0.04 3.95 4.18 1b3rD1 SER 354 HB3 0.04 0.08 -0.06 -0.04 3.93 3.95 1b3rD1 PHE 355 H 0.20 0.09 -0.10 -0.55 8.34 7.98 1b3rD1 PHE 355 HA -0.03 0.27 0.48 -0.75 4.62 4.59 1b3rD1 PHE 355 HB2 0.01 0.06 0.17 -0.04 3.15 3.35 1b3rD1 PHE 355 HB3 0.03 -0.05 0.05 -0.04 3.06 3.04 1b3rD1 PHE 355 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.10 1b3rD1 PHE 355 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.30 1b3rD1 PHE 355 HZ 0.07 0.05 -0.04 -0.04 7.32 7.37 1b3rD1 VAL 356 H 0.18 0.21 -0.36 -0.55 8.24 7.71 1b3rD1 VAL 356 HA 0.03 0.09 0.41 -0.75 4.13 3.91 1b3rD1 VAL 356 HB 0.29 0.02 0.03 -0.04 2.12 2.42 1b3rD1 VAL 356 HG13 0.14 0.03 0.05 -0.04 0.97 1.16 1b3rD1 VAL 356 HG23 0.07 -0.02 -0.22 -0.04 0.95 0.74 1b3rD1 MET 357 H -0.04 0.41 -0.19 -0.55 8.47 8.11 1b3rD1 MET 357 HA -0.40 -0.05 0.35 -0.75 4.52 3.67 1b3rD1 MET 357 HB2 -0.20 0.16 0.11 -0.04 2.15 2.18 1b3rD1 MET 357 HB3 -0.77 -0.11 0.02 -0.04 2.03 1.13 1b3rD1 MET 357 HG2 -0.01 0.27 -0.01 -0.04 2.63 2.83 1b3rD1 MET 357 HG3 -0.02 -0.11 -0.01 -0.04 2.56 2.37 1b3rD1 MET 357 HE3 -0.20 -0.03 -0.01 -0.04 2.10 1.82 1b3rD1 SER 358 H -0.19 0.70 -0.14 -0.55 8.46 8.28 1b3rD1 SER 358 HA -0.08 -0.04 0.33 -0.75 4.49 3.94 1b3rD1 SER 358 HB2 -0.13 0.08 0.18 -0.04 3.95 4.04 1b3rD1 SER 358 HB3 -0.32 0.30 0.15 -0.04 3.93 4.02 1b3rD1 ASN 359 H -0.40 0.42 -0.51 -0.55 8.53 7.49 1b3rD1 ASN 359 HD21 -0.72 0.04 -0.05 -0.04 7.03 6.27 1b3rD1 ASN 359 HD22 -0.36 -0.12 -0.07 -0.04 7.74 7.14 1b3rD1 ASN 359 HA -0.37 0.10 0.59 -0.75 4.76 4.32 1b3rD1 ASN 359 HB2 -0.57 0.15 0.23 -0.04 2.88 2.65 1b3rD1 ASN 359 HB3 -0.28 0.08 -0.05 -0.04 2.79 2.50 1b3rD1 SER 360 H -0.22 0.41 0.06 -0.55 8.46 8.17 1b3rD1 SER 360 HA 0.00 0.02 0.43 -0.75 4.49 4.18 1b3rD1 SER 360 HB2 -0.34 0.02 0.10 -0.04 3.95 3.70 1b3rD1 SER 360 HB3 0.03 -0.06 0.09 -0.04 3.93 3.95 1b3rD1 PHE 361 H -0.21 0.74 -0.12 -0.55 8.34 8.20 1b3rD1 PHE 361 HA 0.03 0.04 0.49 -0.75 4.62 4.43 1b3rD1 PHE 361 HB2 -0.01 0.09 -0.00 -0.04 3.15 3.18 1b3rD1 PHE 361 HB3 0.00 0.00 -0.03 -0.04 3.06 2.99 1b3rD1 PHE 361 HD2 0.02 0.05 -0.24 -0.04 7.28 7.06 1b3rD1 PHE 361 HE2 0.06 -0.13 -0.34 -0.04 7.38 6.93 1b3rD1 PHE 361 HZ 0.11 -0.06 -0.11 -0.04 7.32 7.21 1b3rD1 THR 362 H 0.08 0.48 -0.21 -0.55 8.28 8.08 1b3rD1 THR 362 HA 0.07 0.05 0.29 -0.75 4.39 4.05 1b3rD1 THR 362 HB 0.08 0.07 0.10 -0.04 4.32 4.54 1b3rD1 THR 362 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 1b3rD1 ASN 363 H 0.06 0.35 -0.60 -0.55 8.53 7.79 1b3rD1 ASN 363 HD21 0.04 -0.14 0.07 -0.04 7.03 6.96 1b3rD1 ASN 363 HD22 0.05 -0.03 0.11 -0.04 7.74 7.83 1b3rD1 ASN 363 HA 0.04 0.03 0.33 -0.75 4.76 4.41 1b3rD1 ASN 363 HB2 0.05 0.20 0.17 -0.04 2.88 3.25 1b3rD1 ASN 363 HB3 0.06 -0.06 0.03 -0.04 2.79 2.77 1b3rD1 GLN 364 H 0.12 0.27 -0.32 -0.55 8.47 7.99 1b3rD1 GLN 364 HE21 0.10 -0.12 -0.12 -0.04 6.97 6.79 1b3rD1 GLN 364 HE22 0.17 0.05 -0.10 -0.04 7.69 7.76 1b3rD1 GLN 364 HA 0.05 -0.04 0.30 -0.75 4.36 3.91 1b3rD1 GLN 364 HB2 0.16 0.02 0.11 -0.04 2.15 2.40 1b3rD1 GLN 364 HB3 0.09 0.08 0.04 -0.04 2.02 2.19 1b3rD1 GLN 364 HG2 0.06 0.02 -0.10 -0.04 2.40 2.35 1b3rD1 GLN 364 HG3 0.04 -0.01 0.02 -0.04 2.39 2.39 1b3rD1 VAL 365 H 0.07 0.63 -0.05 -0.55 8.24 8.33 1b3rD1 VAL 365 HA 0.01 0.03 0.30 -0.75 4.13 3.71 1b3rD1 VAL 365 HB 0.03 0.08 0.05 -0.04 2.12 2.24 1b3rD1 VAL 365 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1b3rD1 VAL 365 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 1b3rD1 MET 366 H 0.03 0.51 -0.38 -0.55 8.47 8.09 1b3rD1 MET 366 HA -0.02 0.06 0.34 -0.75 4.52 4.14 1b3rD1 MET 366 HB2 0.02 0.24 0.18 -0.04 2.15 2.55 1b3rD1 MET 366 HB3 0.01 -0.10 -0.09 -0.04 2.03 1.81 1b3rD1 MET 366 HG2 0.04 0.22 0.02 -0.04 2.63 2.86 1b3rD1 MET 366 HG3 0.03 -0.09 -0.06 -0.04 2.56 2.40 1b3rD1 MET 366 HE3 0.08 -0.00 -0.14 -0.04 2.10 2.00 1b3rD1 ALA 367 H 0.01 0.51 -0.06 -0.55 8.40 8.31 1b3rD1 ALA 367 HA -0.03 -0.00 0.38 -0.75 4.34 3.93 1b3rD1 ALA 367 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1b3rD1 GLN 368 H 0.00 0.54 -0.27 -0.55 8.47 8.20 1b3rD1 GLN 368 HE21 -0.01 -0.10 -0.02 -0.04 6.97 6.79 1b3rD1 GLN 368 HE22 0.01 0.11 -0.10 -0.04 7.69 7.67 1b3rD1 GLN 368 HA 0.01 0.01 0.25 -0.75 4.36 3.87 1b3rD1 GLN 368 HB2 -0.00 0.11 0.09 -0.04 2.15 2.31 1b3rD1 GLN 368 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.04 1b3rD1 GLN 368 HG2 -0.03 -0.04 -0.12 -0.04 2.40 2.16 1b3rD1 GLN 368 HG3 -0.08 0.05 -0.11 -0.04 2.39 2.20 1b3rD1 ILE 369 H 0.00 0.57 -0.12 -0.55 8.25 8.16 1b3rD1 ILE 369 HA 0.12 0.05 0.17 -0.75 4.18 3.77 1b3rD1 ILE 369 HB -0.06 0.05 0.11 -0.04 1.89 1.96 1b3rD1 ILE 369 HG12 -0.06 -0.03 -0.04 -0.04 1.49 1.31 1b3rD1 ILE 369 HG13 -0.06 0.37 0.09 -0.04 1.21 1.57 1b3rD1 ILE 369 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.65 1b3rD1 ILE 369 HD13 -0.33 -0.03 -0.09 -0.04 0.88 0.38 1b3rD1 GLU 370 H 0.04 0.49 -0.30 -0.55 8.60 8.28 1b3rD1 GLU 370 HA 0.20 0.08 0.37 -0.75 4.29 4.18 1b3rD1 GLU 370 HB2 0.00 0.12 0.09 -0.04 2.09 2.26 1b3rD1 GLU 370 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 1b3rD1 GLU 370 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.31 1b3rD1 GLU 370 HG3 -0.03 -0.11 -0.03 -0.04 2.34 2.13 1b3rD1 LEU 371 H 0.02 0.55 0.01 -0.55 8.37 8.41 1b3rD1 LEU 371 HA 0.07 0.03 0.31 -0.75 4.35 4.02 1b3rD1 LEU 371 HB2 0.03 0.08 0.04 -0.04 1.64 1.76 1b3rD1 LEU 371 HB3 0.05 0.04 -0.18 -0.04 1.64 1.51 1b3rD1 LEU 371 HG -0.29 -0.09 -0.01 -0.04 1.64 1.21 1b3rD1 LEU 371 HD13 -0.08 -0.06 -0.18 -0.04 0.93 0.57 1b3rD1 LEU 371 HD23 -0.30 0.02 -0.08 -0.04 0.89 0.49 1b3rD1 TRP 372 H 0.27 0.44 -0.29 -0.55 7.97 7.84 1b3rD1 TRP 372 HE1 -0.03 0.21 -0.32 -0.04 10.20 10.02 1b3rD1 TRP 372 HA -0.01 0.01 0.36 -0.75 4.62 4.22 1b3rD1 TRP 372 HB2 -0.03 -0.09 0.02 -0.04 3.23 3.10 1b3rD1 TRP 372 HB3 -0.02 0.09 0.03 -0.04 3.23 3.29 1b3rD1 TRP 372 HD1 -0.03 0.12 -0.07 -0.04 7.22 7.19 1b3rD1 TRP 372 HE3 -0.04 -0.03 0.03 -0.04 7.59 7.51 1b3rD1 TRP 372 HZ2 -0.05 0.10 -0.18 -0.04 7.44 7.27 1b3rD1 TRP 372 HZ3 -0.06 0.03 0.03 -0.04 7.13 7.09 1b3rD1 TRP 372 HH2 -0.06 0.05 -0.15 -0.04 7.19 6.98 1b3rD1 THR 373 H 0.15 0.46 -0.18 -0.55 8.28 8.16 1b3rD1 THR 373 HA -0.39 0.10 0.58 -0.75 4.39 3.92 1b3rD1 THR 373 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1b3rD1 THR 373 HG23 -0.28 -0.05 0.12 -0.04 1.22 0.97 1b3rD1 HIS 374 H 0.06 0.31 -0.75 -0.55 8.41 7.48 1b3rD1 HIS 374 HA -0.06 0.09 0.73 -0.75 4.63 4.63 1b3rD1 HIS 374 HB2 0.15 0.05 0.06 -0.04 3.26 3.49 1b3rD1 HIS 374 HB3 -0.00 -0.14 0.05 -0.04 3.20 3.07 1b3rD1 HIS 374 HD2 -0.03 -0.06 -0.02 -0.04 6.97 6.82 1b3rD1 HIS 374 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.58 1b3rD1 PRO 375 HA 0.00 0.15 0.43 -0.51 4.44 4.52 1b3rD1 PRO 375 HB2 -0.08 -0.02 0.02 -0.04 2.28 2.16 1b3rD1 PRO 375 HB3 -0.16 0.10 0.14 -0.04 2.02 2.06 1b3rD1 PRO 375 HG2 -0.12 -0.13 0.06 -0.04 2.03 1.80 1b3rD1 PRO 375 HG3 -0.21 0.06 0.05 -0.04 2.03 1.89 1b3rD1 PRO 375 HD2 -0.21 0.16 -0.20 -0.04 3.68 3.39 1b3rD1 PRO 375 HD3 -0.29 0.40 -0.04 -0.04 3.65 3.68 1b3rD1 ASP 376 H -0.04 0.13 -0.26 -0.55 8.40 7.69 1b3rD1 ASP 376 HA -0.01 0.21 0.80 -0.75 4.63 4.87 1b3rD1 ASP 376 HB2 -0.04 -0.02 0.15 -0.04 2.71 2.77 1b3rD1 ASP 376 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.74 1b3rD1 LYS 377 H 0.00 0.32 -0.32 -0.55 8.42 7.87 1b3rD1 LYS 377 HA -0.15 0.13 0.88 -0.75 4.32 4.42 1b3rD1 LYS 377 HB2 -0.02 -0.04 -0.15 -0.04 1.87 1.62 1b3rD1 LYS 377 HB3 -0.04 0.27 0.06 -0.04 1.79 2.04 1b3rD1 LYS 377 HG2 -1.22 -0.04 -0.22 -0.04 1.46 -0.06 1b3rD1 LYS 377 HG3 -0.36 -0.06 0.05 -0.04 1.46 1.05 1b3rD1 LYS 377 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.60 1b3rD1 LYS 377 HD3 -0.22 0.03 -0.06 -0.04 1.68 1.39 1b3rD1 LYS 377 HE2 -0.27 -0.07 -0.02 -0.04 2.99 2.58 1b3rD1 LYS 377 HE3 -0.21 -0.02 0.00 -0.04 2.99 2.73 1b3rD1 TYR 378 H 0.04 0.21 0.13 -0.55 8.29 8.12 1b3rD1 TYR 378 HA -0.18 0.20 1.07 -0.75 4.56 4.89 1b3rD1 TYR 378 HB2 -0.10 0.08 0.16 -0.04 3.06 3.16 1b3rD1 TYR 378 HB3 -0.31 0.04 0.04 -0.04 2.98 2.70 1b3rD1 TYR 378 HD2 -0.67 0.11 0.01 -0.04 7.15 6.56 1b3rD1 TYR 378 HE2 -0.14 -0.01 -0.07 -0.04 6.85 6.58 1b3rD1 PRO 379 HA 0.08 0.08 0.48 -0.51 4.44 4.57 1b3rD1 PRO 379 HB2 0.18 0.01 -0.13 -0.04 2.28 2.30 1b3rD1 PRO 379 HB3 0.08 0.01 0.04 -0.04 2.02 2.12 1b3rD1 PRO 379 HG2 0.10 -0.02 0.03 -0.04 2.03 2.10 1b3rD1 PRO 379 HG3 0.03 0.06 -0.03 -0.04 2.03 2.06 1b3rD1 PRO 379 HD2 0.27 0.00 0.19 -0.04 3.68 4.10 1b3rD1 PRO 379 HD3 -0.09 0.42 0.29 -0.04 3.65 4.23 1b3rD1 VAL 380 H 0.08 0.11 0.08 -0.55 8.24 7.96 1b3rD1 VAL 380 HA 0.11 0.02 0.22 -0.75 4.13 3.72 1b3rD1 VAL 380 HB 0.05 -0.04 0.07 -0.04 2.12 2.17 1b3rD1 VAL 380 HG13 0.05 -0.00 -0.47 -0.04 0.97 0.51 1b3rD1 VAL 380 HG23 0.05 0.03 -0.07 -0.04 0.95 0.91 1b3rD1 GLY 381 H 0.12 0.20 0.28 -0.55 8.43 8.49 1b3rD1 GLY 381 HA2 -0.04 -0.00 0.20 -0.51 4.01 3.66 1b3rD1 GLY 381 HA3 -0.09 0.13 0.45 -0.51 4.01 3.98 1b3rD1 VAL 382 H -0.18 0.18 0.08 -0.55 8.24 7.78 1b3rD1 VAL 382 HA -0.11 0.14 0.86 -0.75 4.13 4.27 1b3rD1 VAL 382 HB -0.32 -0.04 -0.07 -0.04 2.12 1.65 1b3rD1 VAL 382 HG13 -0.40 0.00 -0.04 -0.04 0.97 0.49 1b3rD1 VAL 382 HG23 -0.65 -0.02 -0.17 -0.04 0.95 0.07 1b3rD1 HIS 383 H 0.09 0.66 0.24 -0.55 8.41 8.85 1b3rD1 HIS 383 HA -0.06 0.16 0.83 -0.75 4.63 4.81 1b3rD1 HIS 383 HB2 0.01 0.03 0.11 -0.04 3.26 3.37 1b3rD1 HIS 383 HB3 0.16 -0.05 0.19 -0.04 3.20 3.45 1b3rD1 HIS 383 HD2 0.17 -0.05 0.00 -0.04 6.97 7.05 1b3rD1 HIS 383 HE1 0.12 0.63 -0.03 -0.04 7.75 8.42 1b3rD1 PHE 384 H 0.29 0.20 0.18 -0.55 8.34 8.46 1b3rD1 PHE 384 HA 0.07 0.13 0.85 -0.75 4.62 4.92 1b3rD1 PHE 384 HB2 0.11 0.02 0.02 -0.04 3.15 3.26 1b3rD1 PHE 384 HB3 0.08 0.03 -0.00 -0.04 3.06 3.13 1b3rD1 PHE 384 HD2 0.09 0.00 0.02 -0.04 7.28 7.36 1b3rD1 PHE 384 HE2 0.09 -0.03 -0.02 -0.04 7.38 7.38 1b3rD1 PHE 384 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.33 1b3rD1 LEU 385 H 0.24 0.15 0.10 -0.55 8.37 8.31 1b3rD1 LEU 385 HA 0.07 0.18 0.38 -0.75 4.35 4.22 1b3rD1 LEU 385 HB2 0.07 -0.02 0.03 -0.04 1.64 1.67 1b3rD1 LEU 385 HB3 0.09 -0.12 0.13 -0.04 1.64 1.69 1b3rD1 LEU 385 HG 0.04 0.09 -0.19 -0.04 1.64 1.55 1b3rD1 LEU 385 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1b3rD1 LEU 385 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1b3rD1 PRO 386 HA 0.08 0.06 0.48 -0.51 4.44 4.55 1b3rD1 PRO 386 HB2 0.03 -0.09 0.09 -0.04 2.28 2.27 1b3rD1 PRO 386 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1b3rD1 PRO 386 HG2 0.07 0.12 0.07 -0.04 2.03 2.26 1b3rD1 PRO 386 HG3 0.14 0.12 0.12 -0.04 2.03 2.37 1b3rD1 PRO 386 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 1b3rD1 PRO 386 HD3 0.08 0.32 0.26 -0.04 3.65 4.27 1b3rD1 LYS 387 H 0.04 0.22 0.24 -0.55 8.42 8.38 1b3rD1 LYS 387 HA 0.04 0.04 0.42 -0.75 4.32 4.07 1b3rD1 LYS 387 HB2 0.05 0.08 0.18 -0.04 1.87 2.13 1b3rD1 LYS 387 HB3 0.02 0.04 0.15 -0.04 1.79 1.96 1b3rD1 LYS 387 HG2 0.05 -0.05 -0.06 -0.04 1.46 1.37 1b3rD1 LYS 387 HG3 0.09 -0.08 0.12 -0.04 1.46 1.55 1b3rD1 LYS 387 HD2 0.04 0.21 0.04 -0.04 1.69 1.94 1b3rD1 LYS 387 HD3 0.19 -0.06 -0.00 -0.04 1.68 1.76 1b3rD1 LYS 387 HE2 0.07 -0.07 -0.04 -0.04 2.99 2.91 1b3rD1 LYS 387 HE3 0.09 0.24 -0.35 -0.04 2.99 2.92 1b3rD1 LYS 388 H -0.00 0.13 -0.23 -0.55 8.42 7.76 1b3rD1 LYS 388 HA -0.04 0.11 0.37 -0.75 4.32 4.00 1b3rD1 LYS 388 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.84 1b3rD1 LYS 388 HB3 -0.02 0.04 -0.00 -0.04 1.79 1.77 1b3rD1 LYS 388 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.36 1b3rD1 LYS 388 HG3 -0.10 0.10 -0.01 -0.04 1.46 1.40 1b3rD1 LYS 388 HD2 -0.10 -0.09 0.01 -0.04 1.69 1.46 1b3rD1 LYS 388 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 1b3rD1 LYS 388 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1b3rD1 LYS 388 HE3 -0.05 0.23 -0.11 -0.04 2.99 3.02 1b3rD1 LEU 389 H 0.02 0.36 -0.46 -0.55 8.37 7.75 1b3rD1 LEU 389 HA 0.03 0.15 0.45 -0.75 4.35 4.23 1b3rD1 LEU 389 HB2 0.03 0.07 0.02 -0.04 1.64 1.71 1b3rD1 LEU 389 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.59 1b3rD1 LEU 389 HG 0.01 -0.09 -0.01 -0.04 1.64 1.51 1b3rD1 LEU 389 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 1b3rD1 LEU 389 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 1b3rD1 ASP 390 H 0.03 0.43 -0.09 -0.55 8.40 8.23 1b3rD1 ASP 390 HA 0.02 -0.01 0.43 -0.75 4.63 4.32 1b3rD1 ASP 390 HB2 0.03 0.13 0.10 -0.04 2.71 2.92 1b3rD1 ASP 390 HB3 0.01 0.14 0.19 -0.04 2.70 3.01 1b3rD1 GLU 391 H 0.03 0.72 -0.08 -0.55 8.60 8.73 1b3rD1 GLU 391 HA 0.05 -0.03 0.34 -0.75 4.29 3.90 1b3rD1 GLU 391 HB2 0.04 0.18 -0.02 -0.04 2.09 2.26 1b3rD1 GLU 391 HB3 0.14 0.02 0.02 -0.04 1.99 2.13 1b3rD1 GLU 391 HG2 0.10 -0.09 0.04 -0.04 2.34 2.34 1b3rD1 GLU 391 HG3 0.04 0.41 0.10 -0.04 2.34 2.85 1b3rD1 ALA 392 H 0.04 0.20 -0.69 -0.55 8.40 7.40 1b3rD1 ALA 392 HA 0.07 0.07 0.51 -0.75 4.34 4.23 1b3rD1 ALA 392 HB3 0.06 0.09 0.13 -0.04 1.41 1.65 1b3rD1 VAL 393 H 0.05 0.58 -0.04 -0.55 8.24 8.27 1b3rD1 VAL 393 HA 0.09 0.08 0.40 -0.75 4.13 3.95 1b3rD1 VAL 393 HB 0.06 -0.05 -0.06 -0.04 2.12 2.03 1b3rD1 VAL 393 HG13 0.03 0.02 0.05 -0.04 0.97 1.03 1b3rD1 VAL 393 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 1b3rD1 ALA 394 H 0.05 0.43 -0.35 -0.55 8.40 7.98 1b3rD1 ALA 394 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 1b3rD1 ALA 394 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1b3rD1 GLU 395 H 0.08 0.52 -0.17 -0.55 8.60 8.49 1b3rD1 GLU 395 HA 0.08 -0.04 0.36 -0.75 4.29 3.94 1b3rD1 GLU 395 HB2 0.09 0.04 0.13 -0.04 2.09 2.30 1b3rD1 GLU 395 HB3 0.07 0.10 0.12 -0.04 1.99 2.24 1b3rD1 GLU 395 HG2 0.05 0.04 -0.14 -0.04 2.34 2.24 1b3rD1 GLU 395 HG3 0.06 -0.08 0.06 -0.04 2.34 2.34 1b3rD1 ALA 396 H 0.09 0.44 -0.31 -0.55 8.40 8.07 1b3rD1 ALA 396 HA -0.02 0.07 0.38 -0.75 4.34 4.02 1b3rD1 ALA 396 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1b3rD1 HIS 397 H 0.17 0.33 -0.57 -0.55 8.41 7.79 1b3rD1 HIS 397 HA -0.06 0.04 0.61 -0.75 4.63 4.47 1b3rD1 HIS 397 HB2 -0.04 0.18 0.05 -0.04 3.26 3.42 1b3rD1 HIS 397 HB3 -0.01 -0.11 0.02 -0.04 3.20 3.06 1b3rD1 HIS 397 HD2 -1.50 0.00 -0.04 -0.04 6.97 5.39 1b3rD1 HIS 397 HE1 -0.19 -0.01 -0.02 -0.04 7.75 7.48 1b3rD1 LEU 398 H 0.10 0.30 -0.10 -0.55 8.37 8.12 1b3rD1 LEU 398 HA 0.10 -0.07 0.52 -0.75 4.35 4.15 1b3rD1 LEU 398 HB2 0.06 0.24 0.18 -0.04 1.64 2.09 1b3rD1 LEU 398 HB3 0.05 0.05 -0.05 -0.04 1.64 1.66 1b3rD1 LEU 398 HG 0.06 -0.07 -0.05 -0.04 1.64 1.54 1b3rD1 LEU 398 HD13 0.10 0.03 -0.08 -0.04 0.93 0.94 1b3rD1 LEU 398 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1b3rD1 GLY 399 H 0.05 -0.10 0.03 -0.55 8.43 7.87 1b3rD1 GLY 399 HA2 0.02 0.07 0.39 -0.51 4.01 3.98 1b3rD1 GLY 399 HA3 0.02 0.38 0.99 -0.51 4.01 4.89 1b3rD1 LYS 400 H 0.05 0.41 -0.42 -0.55 8.42 7.91 1b3rD1 LYS 400 HA 0.04 0.11 0.41 -0.75 4.32 4.12 1b3rD1 LYS 400 HB2 0.06 0.03 0.13 -0.04 1.87 2.04 1b3rD1 LYS 400 HB3 0.23 0.03 0.07 -0.04 1.79 2.08 1b3rD1 LYS 400 HG2 0.07 -0.02 0.13 -0.04 1.46 1.60 1b3rD1 LYS 400 HG3 0.06 0.05 0.11 -0.04 1.46 1.64 1b3rD1 LYS 400 HD2 0.23 -0.03 0.07 -0.04 1.69 1.92 1b3rD1 LYS 400 HD3 0.30 -0.06 -0.03 -0.04 1.68 1.85 1b3rD1 LYS 400 HE2 0.09 0.40 0.13 -0.04 2.99 3.58 1b3rD1 LYS 400 HE3 0.14 -0.14 0.05 -0.04 2.99 3.00 1b3rD1 LEU 401 H 0.12 0.32 -0.06 -0.55 8.37 8.20 1b3rD1 LEU 401 HA 0.02 0.14 0.45 -0.75 4.35 4.21 1b3rD1 LEU 401 HB2 0.09 -0.14 0.10 -0.04 1.64 1.65 1b3rD1 LEU 401 HB3 0.04 0.02 0.08 -0.04 1.64 1.73 1b3rD1 LEU 401 HG 0.27 0.07 0.01 -0.04 1.64 1.95 1b3rD1 LEU 401 HD13 0.23 -0.01 -0.14 -0.04 0.93 0.96 1b3rD1 LEU 401 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 1b3rD1 ASN 402 H 0.03 0.40 -0.81 -0.55 8.53 7.60 1b3rD1 ASN 402 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 1b3rD1 ASN 402 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.59 1b3rD1 ASN 402 HA 0.02 0.10 0.26 -0.75 4.76 4.38 1b3rD1 ASN 402 HB2 0.00 0.17 0.22 -0.04 2.88 3.24 1b3rD1 ASN 402 HB3 0.01 -0.06 0.17 -0.04 2.79 2.86 1b3rD1 VAL 403 H 0.03 -0.18 -0.15 -0.55 8.24 7.39 1b3rD1 VAL 403 HA 0.02 0.21 0.76 -0.75 4.13 4.36 1b3rD1 VAL 403 HB 0.05 -0.20 0.05 -0.04 2.12 1.98 1b3rD1 VAL 403 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.68 1b3rD1 VAL 403 HG23 0.03 0.05 -0.15 -0.04 0.95 0.85 1b3rD1 LYS 404 H 0.01 0.20 0.03 -0.55 8.42 8.11 1b3rD1 LYS 404 HA 0.01 0.18 0.84 -0.75 4.32 4.60 1b3rD1 LYS 404 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 1b3rD1 LYS 404 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1b3rD1 LYS 404 HG2 0.00 0.02 -0.14 -0.04 1.46 1.31 1b3rD1 LYS 404 HG3 0.01 0.04 -0.02 -0.04 1.46 1.44 1b3rD1 LYS 404 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1b3rD1 LYS 404 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1b3rD1 LYS 404 HE2 0.00 0.02 -0.07 -0.04 2.99 2.91 1b3rD1 LYS 404 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1b3rD1 LEU 405 H 0.02 0.22 -0.04 -0.55 8.37 8.01 1b3rD1 LEU 405 HA -0.00 0.01 0.47 -0.75 4.35 4.08 1b3rD1 LEU 405 HB2 0.03 -0.04 0.01 -0.04 1.64 1.60 1b3rD1 LEU 405 HB3 0.02 0.02 0.02 -0.04 1.64 1.67 1b3rD1 LEU 405 HG -0.01 0.20 -0.23 -0.04 1.64 1.56 1b3rD1 LEU 405 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.85 1b3rD1 LEU 405 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1b3rD1 THR 406 H -0.03 0.09 0.17 -0.55 8.28 7.96 1b3rD1 THR 406 HA -0.01 0.12 0.57 -0.75 4.39 4.32 1b3rD1 THR 406 HB -0.02 0.00 0.06 -0.04 4.32 4.32 1b3rD1 THR 406 HG23 -0.02 0.02 0.04 -0.04 1.22 1.23 1b3rD1 LYS 407 H -0.01 0.13 0.13 -0.55 8.42 8.12 1b3rD1 LYS 407 HA -0.01 0.20 0.92 -0.75 4.32 4.68 1b3rD1 LYS 407 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1b3rD1 LYS 407 HB3 0.02 0.03 -0.09 -0.04 1.79 1.71 1b3rD1 LYS 407 HG2 0.03 0.05 -0.11 -0.04 1.46 1.39 1b3rD1 LYS 407 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 1b3rD1 LYS 407 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1b3rD1 LYS 407 HD3 0.08 0.04 0.06 -0.04 1.68 1.81 1b3rD1 LYS 407 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 1b3rD1 LYS 407 HE3 0.09 -0.08 -0.13 -0.04 2.99 2.83 1b3rD1 LEU 408 H -0.01 0.26 0.13 -0.55 8.37 8.21 1b3rD1 LEU 408 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 1b3rD1 LEU 408 HB2 -0.02 0.11 0.16 -0.04 1.64 1.85 1b3rD1 LEU 408 HB3 0.06 -0.01 0.05 -0.04 1.64 1.69 1b3rD1 LEU 408 HG 0.04 -0.10 -0.21 -0.04 1.64 1.33 1b3rD1 LEU 408 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 1b3rD1 LEU 408 HD23 0.06 0.04 -0.11 -0.04 0.89 0.83 1b3rD1 THR 409 H 0.01 0.08 0.20 -0.55 8.28 8.02 1b3rD1 THR 409 HA 0.02 0.20 0.55 -0.75 4.39 4.40 1b3rD1 THR 409 HB 0.01 -0.09 0.15 -0.04 4.32 4.35 1b3rD1 THR 409 HG23 0.00 0.06 0.10 -0.04 1.22 1.34 1b3rD1 GLU 410 H 0.02 0.20 0.17 -0.55 8.60 8.45 1b3rD1 GLU 410 HA 0.04 0.14 0.34 -0.75 4.29 4.05 1b3rD1 GLU 410 HB2 0.02 0.06 0.14 -0.04 2.09 2.28 1b3rD1 GLU 410 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1b3rD1 GLU 410 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1b3rD1 GLU 410 HG3 0.02 0.01 -0.12 -0.04 2.34 2.22 1b3rD1 LYS 411 H 0.02 0.05 -0.17 -0.55 8.42 7.76 1b3rD1 LYS 411 HA 0.04 0.15 0.37 -0.75 4.32 4.12 1b3rD1 LYS 411 HB2 0.01 0.01 0.09 -0.04 1.87 1.95 1b3rD1 LYS 411 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1b3rD1 LYS 411 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1b3rD1 LYS 411 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1b3rD1 LYS 411 HD2 -0.03 -0.02 -0.14 -0.04 1.69 1.46 1b3rD1 LYS 411 HD3 -0.02 0.04 -0.07 -0.04 1.68 1.59 1b3rD1 LYS 411 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1b3rD1 LYS 411 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1b3rD1 GLN 412 H 0.02 0.02 -0.18 -0.55 8.47 7.79 1b3rD1 GLN 412 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 1b3rD1 GLN 412 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 1b3rD1 GLN 412 HA 0.07 0.09 0.35 -0.75 4.36 4.11 1b3rD1 GLN 412 HB2 0.02 -0.02 0.10 -0.04 2.15 2.22 1b3rD1 GLN 412 HB3 0.04 0.09 -0.01 -0.04 2.02 2.09 1b3rD1 GLN 412 HG2 -0.04 0.07 0.03 -0.04 2.40 2.42 1b3rD1 GLN 412 HG3 -0.01 -0.09 0.06 -0.04 2.39 2.31 1b3rD1 ALA 413 H 0.06 0.56 -0.33 -0.55 8.40 8.14 1b3rD1 ALA 413 HA 0.08 0.07 0.29 -0.75 4.34 4.03 1b3rD1 ALA 413 HB3 0.06 0.07 0.04 -0.04 1.41 1.54 1b3rD1 GLN 414 H 0.06 0.50 -0.20 -0.55 8.47 8.29 1b3rD1 GLN 414 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1b3rD1 GLN 414 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1b3rD1 GLN 414 HA 0.04 0.00 0.34 -0.75 4.36 3.99 1b3rD1 GLN 414 HB2 0.06 0.09 0.20 -0.04 2.15 2.46 1b3rD1 GLN 414 HB3 0.05 -0.03 0.03 -0.04 2.02 2.02 1b3rD1 GLN 414 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 1b3rD1 GLN 414 HG3 0.04 0.15 0.11 -0.04 2.39 2.64 1b3rD1 TYR 415 H 0.16 0.49 -0.16 -0.55 8.29 8.24 1b3rD1 TYR 415 HA 0.01 0.01 0.45 -0.75 4.56 4.28 1b3rD1 TYR 415 HB2 0.01 -0.06 0.06 -0.04 3.06 3.03 1b3rD1 TYR 415 HB3 0.01 0.05 0.15 -0.04 2.98 3.14 1b3rD1 TYR 415 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 1b3rD1 TYR 415 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1b3rD1 LEU 416 H 0.14 0.61 -0.15 -0.55 8.37 8.43 1b3rD1 LEU 416 HA -0.07 0.02 0.56 -0.75 4.35 4.11 1b3rD1 LEU 416 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 1b3rD1 LEU 416 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.60 1b3rD1 LEU 416 HG 0.25 -0.04 -0.02 -0.04 1.64 1.79 1b3rD1 LEU 416 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1b3rD1 LEU 416 HD23 0.06 -0.00 -0.00 -0.04 0.89 0.91 1b3rD1 GLY 417 H 0.02 0.28 -0.28 -0.55 8.43 7.91 1b3rD1 GLY 417 HA2 0.00 -0.04 0.28 -0.51 4.01 3.75 1b3rD1 GLY 417 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 1b3rD1 MET 418 H 0.04 0.47 0.03 -0.55 8.47 8.47 1b3rD1 MET 418 HA 0.01 0.08 0.51 -0.75 4.52 4.37 1b3rD1 MET 418 HB2 0.05 0.15 0.01 -0.04 2.15 2.32 1b3rD1 MET 418 HB3 0.06 0.07 -0.37 -0.04 2.03 1.74 1b3rD1 MET 418 HG2 0.13 -0.12 -0.15 -0.04 2.63 2.45 1b3rD1 MET 418 HG3 0.27 0.22 -0.35 -0.04 2.56 2.66 1b3rD1 MET 418 HE3 0.06 0.03 -0.13 -0.04 2.10 2.01 1b3rD1 PRO 419 HA 0.03 0.04 0.48 -0.51 4.44 4.47 1b3rD1 PRO 419 HB2 -0.06 -0.27 0.10 -0.04 2.28 2.00 1b3rD1 PRO 419 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 1b3rD1 PRO 419 HG2 -0.05 0.02 0.09 -0.04 2.03 2.05 1b3rD1 PRO 419 HG3 -0.01 0.07 0.03 -0.04 2.03 2.07 1b3rD1 PRO 419 HD2 -0.08 0.26 0.05 -0.04 3.68 3.87 1b3rD1 PRO 419 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 1b3rD1 ILE 420 H 0.06 0.12 0.16 -0.55 8.25 8.03 1b3rD1 ILE 420 HA 0.18 0.10 0.30 -0.75 4.18 4.01 1b3rD1 ILE 420 HB 0.07 -0.07 0.08 -0.04 1.89 1.93 1b3rD1 ILE 420 HG12 0.07 0.06 -0.09 -0.04 1.49 1.49 1b3rD1 ILE 420 HG13 0.05 -0.07 0.09 -0.04 1.21 1.25 1b3rD1 ILE 420 HG23 0.09 0.03 -0.03 -0.04 0.93 0.98 1b3rD1 ILE 420 HD13 0.04 0.00 -0.03 -0.04 0.88 0.86 1b3rD1 ASN 421 H 0.04 -0.10 -0.23 -0.55 8.53 7.68 1b3rD1 ASN 421 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1b3rD1 ASN 421 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1b3rD1 ASN 421 HA 0.15 0.21 0.78 -0.75 4.76 5.14 1b3rD1 ASN 421 HB2 -0.01 -0.04 -0.13 -0.04 2.88 2.67 1b3rD1 ASN 421 HB3 0.02 0.03 -0.03 -0.04 2.79 2.76 1b3rD1 GLY 422 H -0.09 -0.26 -0.27 -0.55 8.43 7.26 1b3rD1 GLY 422 HA2 -0.16 -0.01 0.39 -0.51 4.01 3.72 1b3rD1 GLY 422 HA3 -0.15 0.00 0.30 -0.51 4.01 3.65 1b3rD1 PRO 423 HA -0.29 -0.01 0.30 -0.51 4.44 3.93 1b3rD1 PRO 423 HB2 -0.09 0.11 -0.04 -0.04 2.28 2.22 1b3rD1 PRO 423 HB3 -0.06 -0.08 0.08 -0.04 2.02 1.91 1b3rD1 PRO 423 HG2 -0.06 0.05 0.09 -0.04 2.03 2.08 1b3rD1 PRO 423 HG3 -0.08 -0.10 0.11 -0.04 2.03 1.92 1b3rD1 PRO 423 HD2 -0.11 0.15 0.14 -0.04 3.68 3.82 1b3rD1 PRO 423 HD3 -0.11 0.09 0.23 -0.04 3.65 3.81 1b3rD1 PHE 424 H -0.05 0.00 0.13 -0.55 8.34 7.87 1b3rD1 PHE 424 HA -0.03 0.33 0.90 -0.75 4.62 5.06 1b3rD1 PHE 424 HB2 -0.01 -0.10 0.03 -0.04 3.15 3.03 1b3rD1 PHE 424 HB3 -0.04 -0.01 0.09 -0.04 3.06 3.05 1b3rD1 PHE 424 HD2 0.01 -0.08 -0.08 -0.04 7.28 7.09 1b3rD1 PHE 424 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 1b3rD1 PHE 424 HZ 0.02 0.13 0.13 -0.04 7.32 7.56 1b3rD1 LYS 425 H 0.00 0.08 0.03 -0.55 8.42 7.98 1b3rD1 LYS 425 HA -0.20 0.24 0.74 -0.75 4.32 4.35 1b3rD1 LYS 425 HB2 -0.08 -0.08 -0.02 -0.04 1.87 1.65 1b3rD1 LYS 425 HB3 -0.60 0.05 0.05 -0.04 1.79 1.25 1b3rD1 LYS 425 HG2 -0.10 -0.12 -0.57 -0.04 1.46 0.63 1b3rD1 LYS 425 HG3 -0.43 -0.07 -0.12 -0.04 1.46 0.80 1b3rD1 LYS 425 HD2 -2.12 -0.04 -0.02 -0.04 1.69 -0.53 1b3rD1 LYS 425 HD3 -0.51 0.24 0.03 -0.04 1.68 1.40 1b3rD1 LYS 425 HE2 -0.49 -0.09 -0.08 -0.04 2.99 2.30 1b3rD1 LYS 425 HE3 -0.49 0.01 -0.04 -0.04 2.99 2.43 1b3rD1 PRO 426 HA -0.06 0.12 0.57 -0.51 4.44 4.56 1b3rD1 PRO 426 HB2 -0.27 -0.10 0.02 -0.04 2.28 1.88 1b3rD1 PRO 426 HB3 -0.08 0.14 0.09 -0.04 2.02 2.13 1b3rD1 PRO 426 HG2 -0.57 -0.08 -0.05 -0.04 2.03 1.30 1b3rD1 PRO 426 HG3 -0.31 0.12 0.02 -0.04 2.03 1.81 1b3rD1 PRO 426 HD2 -0.23 0.10 0.21 -0.04 3.68 3.71 1b3rD1 PRO 426 HD3 -0.12 0.24 0.11 -0.04 3.65 3.84 1b3rD1 ASP 427 H -0.01 0.18 0.18 -0.55 8.40 8.20 1b3rD1 ASP 427 HA 0.01 0.09 0.35 -0.75 4.63 4.33 1b3rD1 ASP 427 HB2 0.05 0.01 0.15 -0.04 2.71 2.88 1b3rD1 ASP 427 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 1b3rD1 HIS 428 H -0.04 0.03 -0.30 -0.55 8.41 7.55 1b3rD1 HIS 428 HA -0.00 0.12 0.36 -0.75 4.63 4.36 1b3rD1 HIS 428 HB2 -0.00 0.01 0.11 -0.04 3.26 3.33 1b3rD1 HIS 428 HB3 0.01 -0.03 0.04 -0.04 3.20 3.18 1b3rD1 HIS 428 HD2 -0.00 -0.02 -0.20 -0.04 6.97 6.70 1b3rD1 HIS 428 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 1b3rD1 TYR 429 H -0.10 0.46 -0.63 -0.55 8.29 7.47 1b3rD1 TYR 429 HA -0.20 0.02 0.47 -0.75 4.56 4.10 1b3rD1 TYR 429 HB2 -0.34 0.00 0.06 -0.04 3.06 2.74 1b3rD1 TYR 429 HB3 -0.37 -0.01 0.02 -0.04 2.98 2.59 1b3rD1 TYR 429 HD2 -1.30 -0.06 -0.14 -0.04 7.15 5.61 1b3rD1 TYR 429 HE2 -0.39 -0.05 -0.07 -0.04 6.85 6.29 1b3rD1 ARG 430 H -0.51 0.23 0.17 -0.55 8.46 7.80 1b3rD1 ARG 430 HA -0.04 0.05 0.76 -0.75 4.34 4.36 1b3rD1 ARG 430 HB2 -0.18 0.05 0.16 -0.04 1.90 1.89 1b3rD1 ARG 430 HB3 -0.07 -0.07 0.05 -0.04 1.80 1.68 1b3rD1 ARG 430 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.54 1b3rD1 ARG 430 HG3 -0.08 0.09 0.10 -0.04 1.67 1.73 1b3rD1 ARG 430 HD2 -0.05 0.01 0.03 -0.04 3.22 3.16 1b3rD1 ARG 430 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 1b3rD1 TYR 431 H 0.31 0.07 -0.04 -0.55 8.29 8.08 1b3rD1 TYR 431 HA -0.15 0.19 0.25 -0.75 4.56 4.10 1b3rD1 TYR 431 HB2 0.04 -0.05 0.06 -0.04 3.06 3.06 1b3rD1 TYR 431 HB3 0.11 0.05 0.02 -0.04 2.98 3.12 1b3rD1 TYR 431 HD2 0.17 0.01 -0.02 -0.04 7.15 7.26 1b3rD1 TYR 431 HE2 0.10 0.06 -0.04 -0.04 6.85 6.94