============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 10 0.900 -9.490 3.894 53.823 -99.200 -91.000 PHE 18 1.000 0.708 9.502 62.204 -99.200 -91.000 TRP 23 1.040 -0.737 10.879 50.642 -99.200 -91.000 TRP6 23 1.020 -0.393 9.506 48.775 -99.200 -91.000 HIS 28 0.900 6.778 13.209 39.812 -99.200 -91.000 TRP 32 1.040 4.697 7.308 45.553 -99.200 -91.000 TRP6 32 1.020 4.808 7.228 47.858 -99.200 -91.000 TYR 47 0.840 18.222 -12.952 49.197 -99.200 -91.000 TRP 49 1.040 25.075 -7.943 46.522 -99.200 -91.000 TRP6 49 1.020 26.482 -6.704 45.128 -99.200 -91.000 TRP 51 1.040 31.953 -10.780 41.513 -99.200 -91.000 TRP6 51 1.020 30.319 -9.203 40.857 -99.200 -91.000 TRP 52 1.040 33.884 -7.931 46.133 -99.200 -91.000 TRP6 52 1.020 32.023 -6.973 45.051 -99.200 -91.000 HIS 62 0.900 12.738 -15.554 60.596 -99.200 -91.000 HIS 73 0.900 4.061 -0.517 54.680 -99.200 -91.000 PHE 74 1.000 8.597 2.985 50.246 -99.200 -91.000 PHE 95 1.000 13.554 -1.688 31.358 -99.200 -91.000 PHE 96 1.000 10.824 -6.153 32.807 -99.200 -91.000 PHE 108 1.000 13.523 -15.295 36.530 -99.200 -91.000 PHE 109 1.000 8.433 -17.116 42.889 -99.200 -91.000 PHE 121 1.000 12.429 -9.112 45.905 -99.200 -91.000 TYR 131 0.840 6.932 6.291 36.170 -99.200 -91.000 PHE 133 1.000 4.513 2.855 41.095 -99.200 -91.000 PHE 149 1.000 6.701 -12.883 53.690 -99.200 -91.000 TYR 154 0.840 6.239 -10.610 59.070 -99.200 -91.000 TYR 155 0.840 0.458 -2.436 54.556 -99.200 -91.000 TYR 159 0.840 -1.364 1.353 59.094 -99.200 -91.000 TYR 170 0.840 12.358 6.703 61.067 -99.200 -91.000 TYR 175 0.840 12.336 4.878 66.279 -99.200 -91.000 HIS 189 0.900 10.479 -11.132 62.154 -99.200 -91.000 TYR 206 0.840 -10.796 -7.398 56.037 -99.200 -91.000 TRP 210 1.040 -5.827 -6.867 58.607 -99.200 -91.000 TRP6 210 1.020 -6.216 -5.453 56.794 -99.200 -91.000 PHE 218 1.000 -0.278 1.874 67.867 -99.200 -91.000 PHE 221 1.000 8.570 0.088 69.030 -99.200 -91.000 HIS 230 0.900 -3.797 8.500 60.887 -99.200 -91.000 TYR 232 0.840 -6.122 0.706 68.311 -99.200 -91.000 TRP 234 1.040 -6.854 6.989 58.711 -99.200 -91.000 TRP6 234 1.020 -7.314 7.226 56.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ogkB1 PRO 11 HA -0.04 0.01 0.21 -0.51 4.44 4.11 1ogkB1 PRO 11 HB2 -0.11 -0.15 -0.01 -0.04 2.28 1.98 1ogkB1 PRO 11 HB3 -0.08 0.00 0.14 -0.04 2.02 2.04 1ogkB1 PRO 11 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 1ogkB1 PRO 11 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 1ogkB1 PRO 11 HD2 -0.02 -0.03 0.01 -0.04 3.68 3.60 1ogkB1 PRO 11 HD3 -0.02 0.02 0.03 -0.04 3.65 3.64 1ogkB1 ALA 12 H -0.08 0.02 0.19 -0.55 8.40 7.99 1ogkB1 ALA 12 HA -0.03 0.29 0.39 -0.75 4.34 4.24 1ogkB1 ALA 12 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.37 1ogkB1 ARG 13 H -0.09 0.08 0.23 -0.55 8.46 8.13 1ogkB1 ARG 13 HA 0.00 0.21 0.79 -0.75 4.34 4.59 1ogkB1 ARG 13 HB2 0.01 0.17 0.13 -0.04 1.90 2.17 1ogkB1 ARG 13 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 1ogkB1 ARG 13 HG2 -0.14 -0.14 0.13 -0.04 1.67 1.48 1ogkB1 ARG 13 HG3 -0.24 0.02 -0.17 -0.04 1.67 1.25 1ogkB1 ARG 13 HD2 0.00 0.11 0.07 -0.04 3.22 3.36 1ogkB1 ARG 13 HD3 0.05 0.11 0.03 -0.04 3.22 3.37 1ogkB1 VAL 14 H -0.19 -0.06 -0.03 -0.55 8.24 7.41 1ogkB1 VAL 14 HA -0.08 0.19 0.46 -0.75 4.13 3.95 1ogkB1 VAL 14 HB -0.09 -0.05 -0.10 -0.04 2.12 1.84 1ogkB1 VAL 14 HG13 0.33 0.02 -0.12 -0.04 0.97 1.17 1ogkB1 VAL 14 HG23 -0.78 0.01 -0.05 -0.04 0.95 0.09 1ogkB1 LEU 15 H -0.01 0.11 -0.39 -0.55 8.37 7.55 1ogkB1 LEU 15 HA 0.02 0.03 0.36 -0.75 4.35 4.00 1ogkB1 LEU 15 HB2 -0.01 0.25 0.20 -0.04 1.64 2.04 1ogkB1 LEU 15 HB3 0.00 0.09 0.02 -0.04 1.64 1.71 1ogkB1 LEU 15 HG -0.03 -0.06 0.08 -0.04 1.64 1.59 1ogkB1 LEU 15 HD13 -0.02 0.01 0.00 -0.04 0.93 0.87 1ogkB1 LEU 15 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1ogkB1 ASN 16 H 0.04 0.18 -0.44 -0.55 8.53 7.77 1ogkB1 ASN 16 HA 0.06 0.05 0.57 -0.75 4.76 4.68 1ogkB1 ASN 16 HB2 0.05 -0.02 0.23 -0.04 2.88 3.09 1ogkB1 ASN 16 HB3 0.09 0.10 -0.08 -0.04 2.79 2.86 1ogkB1 ASN 16 HD21 0.03 -0.03 0.01 -0.04 7.03 7.01 1ogkB1 ASN 16 HD22 0.05 0.06 0.02 -0.04 7.74 7.83 1ogkB1 SER 17 H 0.14 0.49 -0.19 -0.55 8.46 8.36 1ogkB1 SER 17 HA 0.20 0.14 0.48 -0.75 4.49 4.55 1ogkB1 SER 17 HB2 0.43 -0.04 0.18 -0.04 3.95 4.48 1ogkB1 SER 17 HB3 0.21 -0.03 0.11 -0.04 3.93 4.18 1ogkB1 LEU 18 H 0.18 0.41 -0.30 -0.55 8.37 8.12 1ogkB1 LEU 18 HA -0.06 0.02 0.46 -0.75 4.35 4.02 1ogkB1 LEU 18 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 1ogkB1 LEU 18 HB3 -0.30 -0.01 -0.06 -0.04 1.64 1.23 1ogkB1 LEU 18 HG -0.95 -0.04 -0.03 -0.04 1.64 0.58 1ogkB1 LEU 18 HD13 -0.36 0.01 -0.04 -0.04 0.93 0.51 1ogkB1 LEU 18 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.56 1ogkB1 ALA 19 H 0.02 0.43 -0.15 -0.55 8.40 8.15 1ogkB1 ALA 19 HA -0.06 -0.04 0.37 -0.75 4.34 3.86 1ogkB1 ALA 19 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1ogkB1 HIS 20 H 0.23 0.42 -0.43 -0.55 8.41 8.08 1ogkB1 HIS 20 HA 0.22 0.03 0.53 -0.75 4.63 4.65 1ogkB1 HIS 20 HB2 0.15 0.07 0.08 -0.04 3.26 3.52 1ogkB1 HIS 20 HB3 0.20 0.15 0.12 -0.04 3.20 3.62 1ogkB1 HIS 20 HD2 0.10 0.04 -0.04 -0.04 6.97 7.02 1ogkB1 HIS 20 HE1 -0.52 -0.06 -0.06 -0.04 7.75 7.06 1ogkB1 LEU 21 H 0.21 0.46 -0.09 -0.55 8.37 8.39 1ogkB1 LEU 21 HA 0.25 0.05 0.45 -0.75 4.35 4.35 1ogkB1 LEU 21 HB2 -0.07 0.12 0.18 -0.04 1.64 1.83 1ogkB1 LEU 21 HB3 -0.61 -0.09 -0.03 -0.04 1.64 0.88 1ogkB1 LEU 21 HG 0.16 0.24 0.07 -0.04 1.64 2.08 1ogkB1 LEU 21 HD13 -0.33 -0.03 -0.03 -0.04 0.93 0.50 1ogkB1 LEU 21 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.78 1ogkB1 GLN 22 H 0.03 0.56 -0.15 -0.55 8.47 8.36 1ogkB1 GLN 22 HA 0.04 -0.03 0.30 -0.75 4.36 3.92 1ogkB1 GLN 22 HB2 -0.09 0.01 0.06 -0.04 2.15 2.09 1ogkB1 GLN 22 HB3 -0.08 0.17 0.02 -0.04 2.02 2.09 1ogkB1 GLN 22 HG2 -0.23 -0.09 -0.06 -0.04 2.40 1.98 1ogkB1 GLN 22 HG3 -0.30 -0.00 -0.18 -0.04 2.39 1.86 1ogkB1 GLN 22 HE21 -0.09 -0.04 -0.03 -0.04 6.97 6.77 1ogkB1 GLN 22 HE22 -0.35 -0.02 0.00 -0.04 7.69 7.27 1ogkB1 ASP 23 H 0.06 0.37 -0.50 -0.55 8.40 7.78 1ogkB1 ASP 23 HA 0.10 -0.02 0.38 -0.75 4.63 4.33 1ogkB1 ASP 23 HB2 0.16 0.10 0.16 -0.04 2.71 3.10 1ogkB1 ASP 23 HB3 0.17 0.19 0.13 -0.04 2.70 3.15 1ogkB1 GLY 24 H -0.35 0.49 -0.12 -0.55 8.43 7.90 1ogkB1 GLY 24 HA2 -1.21 0.00 0.45 -0.51 4.01 2.74 1ogkB1 GLY 24 HA3 -1.78 0.06 0.31 -0.51 4.01 2.09 1ogkB1 LEU 25 H -0.09 0.59 -0.12 -0.55 8.37 8.21 1ogkB1 LEU 25 HA -0.23 0.02 0.45 -0.75 4.35 3.83 1ogkB1 LEU 25 HB2 0.10 0.04 0.05 -0.04 1.64 1.79 1ogkB1 LEU 25 HB3 -0.10 0.05 0.06 -0.04 1.64 1.61 1ogkB1 LEU 25 HG -0.45 0.04 -0.01 -0.04 1.64 1.19 1ogkB1 LEU 25 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1ogkB1 LEU 25 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 1ogkB1 ASN 26 H -0.32 0.61 -0.09 -0.55 8.53 8.17 1ogkB1 ASN 26 HA -0.27 -0.03 0.34 -0.75 4.76 4.04 1ogkB1 ASN 26 HB2 -1.49 0.13 0.15 -0.04 2.88 1.63 1ogkB1 ASN 26 HB3 -1.55 -0.09 0.05 -0.04 2.79 1.15 1ogkB1 ASN 26 HD21 -0.95 -0.08 -0.04 -0.04 7.03 5.92 1ogkB1 ASN 26 HD22 -2.23 -0.00 -0.05 -0.04 7.74 5.42 1ogkB1 ILE 27 H -0.12 0.55 -0.20 -0.55 8.25 7.93 1ogkB1 ILE 27 HA 0.34 0.10 0.34 -0.75 4.18 4.21 1ogkB1 ILE 27 HB 0.03 0.09 0.14 -0.04 1.89 2.10 1ogkB1 ILE 27 HG12 0.41 0.01 0.15 -0.04 1.49 2.02 1ogkB1 ILE 27 HG13 0.45 0.23 0.14 -0.04 1.21 1.99 1ogkB1 ILE 27 HG23 0.25 -0.04 -0.09 -0.04 0.93 1.01 1ogkB1 ILE 27 HD13 0.29 -0.04 -0.05 -0.04 0.88 1.04 1ogkB1 PHE 28 H -0.04 0.52 -0.26 -0.55 8.34 8.01 1ogkB1 PHE 28 HA -0.25 -0.05 0.44 -0.75 4.62 4.00 1ogkB1 PHE 28 HB2 -0.58 0.10 0.16 -0.04 3.15 2.79 1ogkB1 PHE 28 HB3 -0.29 0.12 0.05 -0.04 3.06 2.89 1ogkB1 PHE 28 HD2 -0.56 0.02 -0.02 -0.04 7.28 6.68 1ogkB1 PHE 28 HE2 -0.13 -0.00 0.05 -0.04 7.38 7.25 1ogkB1 PHE 28 HZ -0.08 -0.00 0.02 -0.04 7.32 7.21 1ogkB1 MET 29 H -0.02 0.37 -0.40 -0.55 8.47 7.87 1ogkB1 MET 29 HA -0.10 0.01 0.60 -0.75 4.52 4.28 1ogkB1 MET 29 HB2 -0.01 0.03 0.16 -0.04 2.15 2.29 1ogkB1 MET 29 HB3 -0.01 -0.10 0.04 -0.04 2.03 1.92 1ogkB1 MET 29 HG2 0.00 -0.05 -0.09 -0.04 2.63 2.45 1ogkB1 MET 29 HG3 -0.06 0.24 0.03 -0.04 2.56 2.73 1ogkB1 MET 29 HE3 -0.09 -0.01 -0.09 -0.04 2.10 1.86 1ogkB1 ASP 30 H 0.07 0.56 0.13 -0.55 8.40 8.61 1ogkB1 ASP 30 HA 0.04 0.17 0.50 -0.75 4.63 4.59 1ogkB1 ASP 30 HB2 0.17 -0.07 0.03 -0.04 2.71 2.80 1ogkB1 ASP 30 HB3 0.11 -0.10 -0.08 -0.04 2.70 2.59 1ogkB1 PRO 31 HA 0.21 0.12 0.56 -0.51 4.44 4.82 1ogkB1 PRO 31 HB2 0.09 -0.03 0.00 -0.04 2.28 2.31 1ogkB1 PRO 31 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 1ogkB1 PRO 31 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 1ogkB1 PRO 31 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 1ogkB1 PRO 31 HD2 0.05 0.02 0.17 -0.04 3.68 3.89 1ogkB1 PRO 31 HD3 0.02 0.28 0.05 -0.04 3.65 3.97 1ogkB1 ASP 32 H 0.09 0.17 -0.10 -0.55 8.40 8.01 1ogkB1 ASP 32 HA 0.00 0.17 0.69 -0.75 4.63 4.74 1ogkB1 ASP 32 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 1ogkB1 ASP 32 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 1ogkB1 TRP 33 H 0.31 0.48 -0.77 -0.55 7.97 7.45 1ogkB1 TRP 33 HA 0.06 -0.03 0.31 -0.75 4.62 4.21 1ogkB1 TRP 33 HB2 0.16 -0.09 0.01 -0.04 3.23 3.27 1ogkB1 TRP 33 HB3 0.08 0.43 0.09 -0.04 3.23 3.79 1ogkB1 TRP 33 HD1 0.06 0.17 -0.07 -0.04 7.22 7.34 1ogkB1 TRP 33 HE1 0.03 0.08 0.06 -0.04 10.20 10.33 1ogkB1 TRP 33 HE3 0.41 -0.08 -0.33 -0.04 7.59 7.55 1ogkB1 TRP 33 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.36 1ogkB1 TRP 33 HZ3 0.30 -0.01 -0.13 -0.04 7.13 7.25 1ogkB1 TRP 33 HH2 -0.12 0.04 -0.09 -0.04 7.19 6.98 1ogkB1 ARG 34 H -1.14 0.19 -0.11 -0.55 8.46 6.85 1ogkB1 ARG 34 HA -0.76 0.03 0.24 -0.75 4.34 3.11 1ogkB1 ARG 34 HB2 -0.90 -0.02 0.09 -0.04 1.90 1.03 1ogkB1 ARG 34 HB3 -0.42 0.04 -0.06 -0.04 1.80 1.33 1ogkB1 ARG 34 HG2 -0.44 0.06 0.06 -0.04 1.67 1.31 1ogkB1 ARG 34 HG3 -1.61 -0.05 -0.02 -0.04 1.67 -0.04 1ogkB1 ARG 34 HD2 -0.29 -0.01 0.02 -0.04 3.22 2.90 1ogkB1 ARG 34 HD3 -0.30 0.10 -0.03 -0.04 3.22 2.95 1ogkB1 GLN 35 H -0.14 0.05 -0.70 -0.55 8.47 7.14 1ogkB1 GLN 35 HA -0.05 0.10 0.49 -0.75 4.36 4.14 1ogkB1 GLN 35 HB2 -0.04 0.01 0.10 -0.04 2.15 2.18 1ogkB1 GLN 35 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1ogkB1 GLN 35 HG2 -0.07 -0.04 -0.05 -0.04 2.40 2.20 1ogkB1 GLN 35 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 1ogkB1 GLN 35 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 1ogkB1 GLN 35 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1ogkB1 ILE 36 H 0.05 0.30 0.12 -0.55 8.25 8.17 1ogkB1 ILE 36 HA 0.03 0.06 0.58 -0.75 4.18 4.10 1ogkB1 ILE 36 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 1ogkB1 ILE 36 HG12 0.07 -0.01 -0.24 -0.04 1.49 1.26 1ogkB1 ILE 36 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.08 1ogkB1 ILE 36 HG23 0.09 0.01 -0.03 -0.04 0.93 0.96 1ogkB1 ILE 36 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1ogkB1 ARG 37 H 0.18 0.56 0.08 -0.55 8.46 8.73 1ogkB1 ARG 37 HA 0.02 -0.03 0.55 -0.75 4.34 4.13 1ogkB1 ARG 37 HB2 0.55 0.28 0.02 -0.04 1.90 2.71 1ogkB1 ARG 37 HB3 0.46 -0.03 -0.15 -0.04 1.80 2.05 1ogkB1 ARG 37 HG2 0.51 -0.00 -0.06 -0.04 1.67 2.07 1ogkB1 ARG 37 HG3 -0.62 -0.10 0.03 -0.04 1.67 0.94 1ogkB1 ARG 37 HD2 0.17 0.00 -0.02 -0.04 3.22 3.33 1ogkB1 ARG 37 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.01 1ogkB1 HIS 38 H -0.04 0.15 0.20 -0.55 8.41 8.17 1ogkB1 HIS 38 HA 0.05 0.25 0.70 -0.75 4.63 4.87 1ogkB1 HIS 38 HB2 -0.01 0.27 -0.19 -0.04 3.26 3.29 1ogkB1 HIS 38 HB3 -0.05 -0.14 0.06 -0.04 3.20 3.03 1ogkB1 HIS 38 HD2 0.00 0.15 0.06 -0.04 6.97 7.14 1ogkB1 HIS 38 HE1 0.02 0.05 0.02 -0.04 7.75 7.79 1ogkB1 VAL 39 H -0.45 0.28 0.15 -0.55 8.24 7.67 1ogkB1 VAL 39 HA 0.36 0.08 0.37 -0.75 4.13 4.19 1ogkB1 VAL 39 HB -0.19 0.09 0.13 -0.04 2.12 2.11 1ogkB1 VAL 39 HG13 -0.66 0.00 -0.04 -0.04 0.97 0.24 1ogkB1 VAL 39 HG23 0.17 0.02 0.08 -0.04 0.95 1.18 1ogkB1 ASP 40 H 0.27 0.09 -0.29 -0.55 8.40 7.92 1ogkB1 ASP 40 HA 0.35 0.15 0.53 -0.75 4.63 4.91 1ogkB1 ASP 40 HB2 0.37 -0.00 0.01 -0.04 2.71 3.06 1ogkB1 ASP 40 HB3 0.18 0.02 -0.04 -0.04 2.70 2.82 1ogkB1 ASP 41 H 0.02 0.20 -0.12 -0.55 8.40 7.95 1ogkB1 ASP 41 HA -0.14 0.06 0.65 -0.75 4.63 4.44 1ogkB1 ASP 41 HB2 -0.65 0.13 0.20 -0.04 2.71 2.36 1ogkB1 ASP 41 HB3 -0.59 0.01 0.04 -0.04 2.70 2.12 1ogkB1 TRP 42 H -0.20 0.36 -0.22 -0.55 7.97 7.36 1ogkB1 TRP 42 HA -0.02 0.03 0.46 -0.75 4.62 4.34 1ogkB1 TRP 42 HB2 -0.10 0.16 0.10 -0.04 3.23 3.35 1ogkB1 TRP 42 HB3 -0.11 0.06 0.10 -0.04 3.23 3.23 1ogkB1 TRP 42 HD1 -0.03 -0.01 -0.02 -0.04 7.22 7.12 1ogkB1 TRP 42 HE1 0.27 0.03 -0.19 -0.04 10.20 10.27 1ogkB1 TRP 42 HE3 0.26 -0.04 0.01 -0.04 7.59 7.79 1ogkB1 TRP 42 HZ2 0.16 0.03 -0.11 -0.04 7.44 7.48 1ogkB1 TRP 42 HZ3 0.26 -0.00 -0.06 -0.04 7.13 7.29 1ogkB1 TRP 42 HH2 -0.21 0.02 -0.05 -0.04 7.19 6.91 1ogkB1 ALA 43 H 0.37 0.23 -0.13 -0.55 8.40 8.33 1ogkB1 ALA 43 HA 0.43 0.04 0.59 -0.75 4.34 4.64 1ogkB1 ALA 43 HB3 0.34 0.04 0.11 -0.04 1.41 1.86 1ogkB1 LEU 44 H 0.09 0.61 -0.05 -0.55 8.37 8.48 1ogkB1 LEU 44 HA 0.02 0.03 0.46 -0.75 4.35 4.10 1ogkB1 LEU 44 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 1ogkB1 LEU 44 HB3 -0.06 0.16 0.21 -0.04 1.64 1.92 1ogkB1 LEU 44 HG -0.07 -0.03 -0.32 -0.04 1.64 1.18 1ogkB1 LEU 44 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1ogkB1 LEU 44 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 1ogkB1 ALA 45 H -0.12 0.60 -0.09 -0.55 8.40 8.24 1ogkB1 ALA 45 HA -0.34 -0.01 0.34 -0.75 4.34 3.58 1ogkB1 ALA 45 HB3 -1.09 0.04 0.09 -0.04 1.41 0.40 1ogkB1 ILE 46 H 0.02 0.47 -0.38 -0.55 8.25 7.81 1ogkB1 ILE 46 HA 0.12 -0.03 0.34 -0.75 4.18 3.86 1ogkB1 ILE 46 HB 0.21 0.16 0.11 -0.04 1.89 2.33 1ogkB1 ILE 46 HG12 0.36 -0.08 -0.00 -0.04 1.49 1.73 1ogkB1 ILE 46 HG13 0.32 0.35 0.08 -0.04 1.21 1.91 1ogkB1 ILE 46 HG23 0.20 -0.03 -0.13 -0.04 0.93 0.93 1ogkB1 ILE 46 HD13 0.42 -0.04 -0.12 -0.04 0.88 1.10 1ogkB1 THR 47 H 0.04 0.49 -0.20 -0.55 8.28 8.06 1ogkB1 THR 47 HA 0.04 0.00 0.49 -0.75 4.39 4.17 1ogkB1 THR 47 HB 0.01 0.18 0.21 -0.04 4.32 4.67 1ogkB1 THR 47 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1ogkB1 MET 48 H -0.03 0.57 -0.15 -0.55 8.47 8.31 1ogkB1 MET 48 HA -0.00 0.05 0.57 -0.75 4.52 4.38 1ogkB1 MET 48 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 1ogkB1 MET 48 HB3 -0.01 -0.05 0.02 -0.04 2.03 1.96 1ogkB1 MET 48 HG2 -0.03 0.23 0.04 -0.04 2.63 2.82 1ogkB1 MET 48 HG3 -0.04 -0.03 -0.04 -0.04 2.56 2.42 1ogkB1 MET 48 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1ogkB1 GLU 49 H 0.01 0.60 0.03 -0.55 8.60 8.70 1ogkB1 GLU 49 HA 0.05 -0.01 0.42 -0.75 4.29 3.99 1ogkB1 GLU 49 HB2 0.19 0.10 0.01 -0.04 2.09 2.35 1ogkB1 GLU 49 HB3 0.12 -0.04 0.07 -0.04 1.99 2.10 1ogkB1 GLU 49 HG2 0.21 0.09 0.02 -0.04 2.34 2.62 1ogkB1 GLU 49 HG3 0.46 -0.00 -0.09 -0.04 2.34 2.66 1ogkB1 SER 50 H 0.03 0.32 -0.74 -0.55 8.46 7.53 1ogkB1 SER 50 HA -0.05 0.04 0.72 -0.75 4.49 4.45 1ogkB1 SER 50 HB2 0.05 0.18 0.16 -0.04 3.95 4.30 1ogkB1 SER 50 HB3 0.09 -0.02 -0.03 -0.04 3.93 3.93 1ogkB1 ALA 51 H -0.01 0.50 0.03 -0.55 8.40 8.37 1ogkB1 ALA 51 HA -0.07 0.04 0.61 -0.75 4.34 4.16 1ogkB1 ALA 51 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 1ogkB1 GLU 52 H 0.00 0.49 -0.16 -0.55 8.60 8.38 1ogkB1 GLU 52 HA 0.03 0.04 0.49 -0.75 4.29 4.10 1ogkB1 GLU 52 HB2 0.03 0.01 0.03 -0.04 2.09 2.11 1ogkB1 GLU 52 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 1ogkB1 GLU 52 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 1ogkB1 GLU 52 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 1ogkB1 LEU 53 H -0.04 0.28 -0.46 -0.55 8.37 7.60 1ogkB1 LEU 53 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 1ogkB1 LEU 53 HB2 -0.19 0.14 0.14 -0.04 1.64 1.68 1ogkB1 LEU 53 HB3 -0.26 0.14 0.14 -0.04 1.64 1.62 1ogkB1 LEU 53 HG -0.19 -0.08 -0.02 -0.04 1.64 1.30 1ogkB1 LEU 53 HD13 -1.17 -0.01 -0.09 -0.04 0.93 -0.38 1ogkB1 LEU 53 HD23 -0.18 -0.01 -0.27 -0.04 0.89 0.40 1ogkB1 ILE 54 H -0.03 0.65 -0.03 -0.55 8.25 8.29 1ogkB1 ILE 54 HA 0.13 0.01 0.49 -0.75 4.18 4.05 1ogkB1 ILE 54 HB -0.13 0.06 0.08 -0.04 1.89 1.86 1ogkB1 ILE 54 HG12 0.03 -0.05 -0.04 -0.04 1.49 1.38 1ogkB1 ILE 54 HG13 -0.01 0.33 0.03 -0.04 1.21 1.52 1ogkB1 ILE 54 HG23 -0.24 -0.02 -0.07 -0.04 0.93 0.56 1ogkB1 ILE 54 HD13 -0.07 -0.03 -0.11 -0.04 0.88 0.62 1ogkB1 ASP 55 H 0.07 0.41 -0.40 -0.55 8.40 7.93 1ogkB1 ASP 55 HA 0.47 0.04 0.44 -0.75 4.63 4.83 1ogkB1 ASP 55 HB2 0.13 0.18 0.11 -0.04 2.71 3.09 1ogkB1 ASP 55 HB3 0.11 0.02 0.00 -0.04 2.70 2.79 1ogkB1 SER 56 H 0.10 0.32 -0.19 -0.55 8.46 8.13 1ogkB1 SER 56 HA -0.00 -0.07 0.50 -0.75 4.49 4.16 1ogkB1 SER 56 HB2 0.09 0.64 0.10 -0.04 3.95 4.74 1ogkB1 SER 56 HB3 -0.26 -0.10 -0.23 -0.04 3.93 3.29 1ogkB1 TYR 57 H 0.35 0.33 -0.56 -0.55 8.29 7.85 1ogkB1 TYR 57 HA 0.06 0.06 0.54 -0.75 4.56 4.47 1ogkB1 TYR 57 HB2 0.15 0.29 0.09 -0.04 3.06 3.55 1ogkB1 TYR 57 HB3 0.12 -0.09 -0.06 -0.04 2.98 2.91 1ogkB1 TYR 57 HD2 0.06 0.08 -0.04 -0.04 7.15 7.22 1ogkB1 TYR 57 HE2 0.06 0.00 -0.19 -0.04 6.85 6.68 1ogkB1 PRO 58 HA -0.11 0.10 0.43 -0.51 4.44 4.35 1ogkB1 PRO 58 HB2 -0.05 -0.03 0.19 -0.04 2.28 2.35 1ogkB1 PRO 58 HB3 -0.04 0.11 0.11 -0.04 2.02 2.15 1ogkB1 PRO 58 HG2 0.08 -0.07 0.13 -0.04 2.03 2.13 1ogkB1 PRO 58 HG3 0.04 0.16 0.15 -0.04 2.03 2.33 1ogkB1 PRO 58 HD2 0.25 -0.01 0.14 -0.04 3.68 4.02 1ogkB1 PRO 58 HD3 0.06 0.17 0.20 -0.04 3.65 4.03 1ogkB1 TRP 59 H 0.15 0.64 0.07 -0.55 7.97 8.28 1ogkB1 TRP 59 HA 0.02 0.09 0.46 -0.75 4.62 4.44 1ogkB1 TRP 59 HB2 0.04 -0.05 0.03 -0.04 3.23 3.21 1ogkB1 TRP 59 HB3 0.03 0.08 -0.03 -0.04 3.23 3.27 1ogkB1 TRP 59 HD1 -0.00 0.41 0.11 -0.04 7.22 7.70 1ogkB1 TRP 59 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.09 1ogkB1 TRP 59 HE3 0.05 -0.04 -0.18 -0.04 7.59 7.38 1ogkB1 TRP 59 HZ2 0.01 0.00 -0.05 -0.04 7.44 7.36 1ogkB1 TRP 59 HZ3 0.07 -0.02 -0.05 -0.04 7.13 7.09 1ogkB1 TRP 59 HH2 0.17 -0.01 -0.04 -0.04 7.19 7.27 1ogkB1 LYS 60 H -1.12 0.13 -0.16 -0.55 8.42 6.71 1ogkB1 LYS 60 HA -1.77 0.09 0.65 -0.75 4.32 2.53 1ogkB1 LYS 60 HB2 -1.34 0.03 0.06 -0.04 1.87 0.58 1ogkB1 LYS 60 HB3 -2.82 -0.06 -0.03 -0.04 1.79 -1.16 1ogkB1 LYS 60 HG2 -2.92 0.02 -0.02 -0.04 1.46 -1.51 1ogkB1 LYS 60 HG3 -2.66 0.02 -0.01 -0.04 1.46 -1.24 1ogkB1 LYS 60 HD2 -0.96 -0.01 -0.02 -0.04 1.69 0.66 1ogkB1 LYS 60 HD3 -0.89 -0.01 -0.03 -0.04 1.68 0.71 1ogkB1 LYS 60 HE2 -0.26 0.00 -0.02 -0.04 2.99 2.67 1ogkB1 LYS 60 HE3 -0.50 0.07 -0.00 -0.04 2.99 2.52 1ogkB1 TRP 61 H 0.03 0.38 0.15 -0.55 7.97 7.99 1ogkB1 TRP 61 HA -0.09 0.07 0.39 -0.75 4.62 4.24 1ogkB1 TRP 61 HB2 0.06 -0.00 0.07 -0.04 3.23 3.32 1ogkB1 TRP 61 HB3 0.06 0.06 0.14 -0.04 3.23 3.45 1ogkB1 TRP 61 HD1 0.21 0.01 -0.27 -0.04 7.22 7.14 1ogkB1 TRP 61 HE1 0.24 0.00 -0.04 -0.04 10.20 10.36 1ogkB1 TRP 61 HE3 0.24 0.14 0.15 -0.04 7.59 8.07 1ogkB1 TRP 61 HZ2 0.18 -0.01 -0.01 -0.04 7.44 7.57 1ogkB1 TRP 61 HZ3 0.44 0.03 0.02 -0.04 7.13 7.58 1ogkB1 TRP 61 HH2 0.34 0.01 -0.00 -0.04 7.19 7.50 1ogkB1 TRP 62 H -0.99 -0.01 -0.53 -0.55 7.97 5.90 1ogkB1 TRP 62 HA -0.00 0.16 0.59 -0.75 4.62 4.61 1ogkB1 TRP 62 HB2 -0.09 0.00 0.14 -0.04 3.23 3.23 1ogkB1 TRP 62 HB3 -0.24 -0.03 0.01 -0.04 3.23 2.93 1ogkB1 TRP 62 HD1 -0.18 -0.01 -0.00 -0.04 7.22 6.99 1ogkB1 TRP 62 HE1 -0.24 -0.01 -0.05 -0.04 10.20 9.86 1ogkB1 TRP 62 HE3 -2.36 -0.02 -0.02 -0.04 7.59 5.16 1ogkB1 TRP 62 HZ2 -0.33 0.01 -0.03 -0.04 7.44 7.04 1ogkB1 TRP 62 HZ3 -1.42 0.03 -0.00 -0.04 7.13 5.70 1ogkB1 TRP 62 HH2 -0.35 0.02 -0.03 -0.04 7.19 6.80 1ogkB1 LYS 63 H -0.39 0.49 -0.43 -0.55 8.42 7.54 1ogkB1 LYS 63 HA -0.18 0.13 0.80 -0.75 4.32 4.33 1ogkB1 LYS 63 HB2 -0.88 0.02 -0.10 -0.04 1.87 0.87 1ogkB1 LYS 63 HB3 -0.39 0.01 0.07 -0.04 1.79 1.44 1ogkB1 LYS 63 HG2 -0.47 0.06 -0.21 -0.04 1.46 0.80 1ogkB1 LYS 63 HG3 -0.43 -0.01 -0.03 -0.04 1.46 0.95 1ogkB1 LYS 63 HD2 -0.14 -0.04 0.07 -0.04 1.69 1.54 1ogkB1 LYS 63 HD3 -0.10 0.01 0.14 -0.04 1.68 1.68 1ogkB1 LYS 63 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1ogkB1 LYS 63 HE3 0.09 0.06 0.03 -0.04 2.99 3.14 1ogkB1 ASN 64 H -0.16 0.12 0.12 -0.55 8.53 8.06 1ogkB1 ASN 64 HA -0.08 0.03 0.69 -0.75 4.76 4.65 1ogkB1 ASN 64 HB2 -0.07 0.05 0.15 -0.04 2.88 2.96 1ogkB1 ASN 64 HB3 -0.10 0.04 0.18 -0.04 2.79 2.87 1ogkB1 ASN 64 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.90 1ogkB1 ASN 64 HD22 -0.06 0.09 -0.00 -0.04 7.74 7.72 1ogkB1 VAL 65 H -0.06 0.20 0.24 -0.55 8.24 8.06 1ogkB1 VAL 65 HA -0.08 0.16 0.57 -0.75 4.13 4.03 1ogkB1 VAL 65 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 1ogkB1 VAL 65 HG13 0.01 0.00 0.07 -0.04 0.97 1.00 1ogkB1 VAL 65 HG23 -0.06 0.08 -0.07 -0.04 0.95 0.86 1ogkB1 LYS 66 H -0.05 -0.04 -0.20 -0.55 8.42 7.58 1ogkB1 LYS 66 HA -0.02 0.11 0.10 -0.75 4.32 3.76 1ogkB1 LYS 66 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1ogkB1 LYS 66 HB3 -0.02 0.02 0.03 -0.04 1.79 1.78 1ogkB1 LYS 66 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 1ogkB1 LYS 66 HG3 -0.02 -0.10 0.08 -0.04 1.46 1.38 1ogkB1 LYS 66 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1ogkB1 LYS 66 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1ogkB1 LYS 66 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1ogkB1 LYS 66 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1ogkB1 ALA 67 H -0.04 0.02 -0.18 -0.55 8.40 7.65 1ogkB1 ALA 67 HA -0.03 0.01 0.37 -0.75 4.34 3.94 1ogkB1 ALA 67 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1ogkB1 GLN 68 H -0.02 0.03 0.16 -0.55 8.47 8.09 1ogkB1 GLN 68 HA -0.02 0.13 0.45 -0.75 4.36 4.17 1ogkB1 GLN 68 HB2 -0.02 -0.07 0.15 -0.04 2.15 2.17 1ogkB1 GLN 68 HB3 -0.02 0.04 -0.03 -0.04 2.02 1.97 1ogkB1 GLN 68 HG2 -0.00 0.03 0.06 -0.04 2.40 2.45 1ogkB1 GLN 68 HG3 -0.01 0.03 0.05 -0.04 2.39 2.42 1ogkB1 GLN 68 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1ogkB1 GLN 68 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1ogkB1 THR 69 H -0.03 0.12 0.20 -0.55 8.28 8.02 1ogkB1 THR 69 HA -0.11 0.21 0.58 -0.75 4.39 4.31 1ogkB1 THR 69 HB -0.15 -0.07 0.11 -0.04 4.32 4.17 1ogkB1 THR 69 HG23 -0.72 0.06 -0.27 -0.04 1.22 0.25 1ogkB1 ASP 70 H -0.11 0.29 0.16 -0.55 8.40 8.19 1ogkB1 ASP 70 HA -0.03 0.03 0.49 -0.75 4.63 4.37 1ogkB1 ASP 70 HB2 -0.04 0.14 0.16 -0.04 2.71 2.92 1ogkB1 ASP 70 HB3 -0.05 0.03 0.24 -0.04 2.70 2.87 1ogkB1 MET 71 H -0.02 0.28 0.30 -0.55 8.47 8.49 1ogkB1 MET 71 HA -0.11 0.12 0.26 -0.75 4.52 4.04 1ogkB1 MET 71 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.22 1ogkB1 MET 71 HB3 -0.13 0.01 -0.04 -0.04 2.03 1.84 1ogkB1 MET 71 HG2 -0.03 0.15 0.06 -0.04 2.63 2.76 1ogkB1 MET 71 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 1ogkB1 MET 71 HE3 -0.00 0.03 -0.03 -0.04 2.10 2.06 1ogkB1 HIS 72 H 0.13 0.12 -0.00 -0.55 8.41 8.10 1ogkB1 HIS 72 HA -0.13 0.10 0.51 -0.75 4.63 4.36 1ogkB1 HIS 72 HB2 -0.15 -0.03 0.06 -0.04 3.26 3.10 1ogkB1 HIS 72 HB3 -0.33 0.04 -0.04 -0.04 3.20 2.82 1ogkB1 HIS 72 HD2 -0.37 -0.00 0.02 -0.04 6.97 6.57 1ogkB1 HIS 72 HE1 -0.06 0.04 0.02 -0.04 7.75 7.70 1ogkB1 ASN 73 H 0.03 0.11 -0.41 -0.55 8.53 7.71 1ogkB1 ASN 73 HA 0.06 0.02 0.41 -0.75 4.76 4.49 1ogkB1 ASN 73 HB2 0.01 -0.06 0.07 -0.04 2.88 2.86 1ogkB1 ASN 73 HB3 -0.03 0.25 0.06 -0.04 2.79 3.03 1ogkB1 ASN 73 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1ogkB1 ASN 73 HD22 0.04 -0.05 0.01 -0.04 7.74 7.70 1ogkB1 VAL 74 H -0.10 0.27 -0.42 -0.55 8.24 7.44 1ogkB1 VAL 74 HA -0.07 0.04 0.28 -0.75 4.13 3.63 1ogkB1 VAL 74 HB -0.09 0.19 0.17 -0.04 2.12 2.35 1ogkB1 VAL 74 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 1ogkB1 VAL 74 HG23 -0.10 0.07 -0.04 -0.04 0.95 0.84 1ogkB1 ARG 75 H -0.35 0.41 -0.13 -0.55 8.46 7.83 1ogkB1 ARG 75 HA -0.94 0.00 0.33 -0.75 4.34 2.98 1ogkB1 ARG 75 HB2 -0.59 0.23 0.09 -0.04 1.90 1.60 1ogkB1 ARG 75 HB3 -1.47 -0.09 -0.06 -0.04 1.80 0.14 1ogkB1 ARG 75 HG2 -2.05 -0.04 0.00 -0.04 1.67 -0.45 1ogkB1 ARG 75 HG3 -0.65 0.17 0.11 -0.04 1.67 1.26 1ogkB1 ARG 75 HD2 -0.38 0.02 0.04 -0.04 3.22 2.86 1ogkB1 ARG 75 HD3 -0.83 -0.10 -0.02 -0.04 3.22 2.23 1ogkB1 ILE 76 H -0.18 0.38 -0.42 -0.55 8.25 7.48 1ogkB1 ILE 76 HA -0.04 -0.00 0.31 -0.75 4.18 3.69 1ogkB1 ILE 76 HB -0.03 0.16 0.10 -0.04 1.89 2.08 1ogkB1 ILE 76 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.39 1ogkB1 ILE 76 HG13 -0.00 -0.05 -0.08 -0.04 1.21 1.04 1ogkB1 ILE 76 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1ogkB1 ILE 76 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.61 1ogkB1 GLU 77 H -0.06 0.51 -0.02 -0.55 8.60 8.48 1ogkB1 GLU 77 HA 0.00 0.01 0.60 -0.75 4.29 4.15 1ogkB1 GLU 77 HB2 -0.07 0.06 0.09 -0.04 2.09 2.13 1ogkB1 GLU 77 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 1ogkB1 GLU 77 HG2 -0.02 0.13 0.00 -0.04 2.34 2.41 1ogkB1 GLU 77 HG3 -0.02 0.04 -0.15 -0.04 2.34 2.18 1ogkB1 ILE 78 H -0.02 0.56 -0.38 -0.55 8.25 7.86 1ogkB1 ILE 78 HA 0.10 0.04 0.42 -0.75 4.18 3.98 1ogkB1 ILE 78 HB 0.27 0.15 0.12 -0.04 1.89 2.39 1ogkB1 ILE 78 HG12 0.27 -0.04 -0.04 -0.04 1.49 1.65 1ogkB1 ILE 78 HG13 0.04 0.11 -0.07 -0.04 1.21 1.24 1ogkB1 ILE 78 HG23 0.29 -0.03 -0.12 -0.04 0.93 1.04 1ogkB1 ILE 78 HD13 0.38 -0.02 -0.16 -0.04 0.88 1.04 1ogkB1 ALA 79 H 0.10 0.54 -0.03 -0.55 8.40 8.46 1ogkB1 ALA 79 HA 0.22 -0.01 0.47 -0.75 4.34 4.27 1ogkB1 ALA 79 HB3 0.18 0.03 -0.03 -0.04 1.41 1.55 1ogkB1 ASP 80 H 0.07 0.40 -0.46 -0.55 8.40 7.86 1ogkB1 ASP 80 HA -0.11 0.03 0.44 -0.75 4.63 4.24 1ogkB1 ASP 80 HB2 0.05 0.16 0.16 -0.04 2.71 3.05 1ogkB1 ASP 80 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.66 1ogkB1 ILE 81 H 0.14 0.50 -0.11 -0.55 8.25 8.23 1ogkB1 ILE 81 HA 0.37 0.05 0.46 -0.75 4.18 4.30 1ogkB1 ILE 81 HB 0.19 0.11 0.11 -0.04 1.89 2.26 1ogkB1 ILE 81 HG12 0.17 -0.04 -0.10 -0.04 1.49 1.49 1ogkB1 ILE 81 HG13 0.11 0.21 0.05 -0.04 1.21 1.54 1ogkB1 ILE 81 HG23 0.24 -0.03 -0.12 -0.04 0.93 0.99 1ogkB1 ILE 81 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1ogkB1 LEU 82 H 0.17 0.41 -0.40 -0.55 8.37 8.01 1ogkB1 LEU 82 HA 0.09 -0.02 0.27 -0.75 4.35 3.93 1ogkB1 LEU 82 HB2 0.10 0.05 0.07 -0.04 1.64 1.81 1ogkB1 LEU 82 HB3 0.16 0.19 0.14 -0.04 1.64 2.09 1ogkB1 LEU 82 HG -0.19 0.01 -0.24 -0.04 1.64 1.17 1ogkB1 LEU 82 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1ogkB1 LEU 82 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1ogkB1 HIS 83 H 0.26 0.46 -0.18 -0.55 8.41 8.41 1ogkB1 HIS 83 HA 0.08 -0.01 0.35 -0.75 4.63 4.30 1ogkB1 HIS 83 HB2 -0.33 0.18 0.13 -0.04 3.26 3.21 1ogkB1 HIS 83 HB3 -0.42 -0.01 -0.07 -0.04 3.20 2.66 1ogkB1 HIS 83 HD2 -0.18 0.00 -0.03 -0.04 6.97 6.72 1ogkB1 HIS 83 HE1 -0.47 -0.01 -0.02 -0.04 7.75 7.20 1ogkB1 PHE 84 H 0.02 0.40 -0.45 -0.55 8.34 7.75 1ogkB1 PHE 84 HA -0.02 0.04 0.54 -0.75 4.62 4.43 1ogkB1 PHE 84 HB2 0.16 0.15 0.12 -0.04 3.15 3.54 1ogkB1 PHE 84 HB3 0.25 -0.01 0.03 -0.04 3.06 3.28 1ogkB1 PHE 84 HD2 0.37 -0.01 -0.07 -0.04 7.28 7.53 1ogkB1 PHE 84 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.40 1ogkB1 PHE 84 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 1ogkB1 SER 85 H 0.13 0.52 -0.04 -0.55 8.46 8.53 1ogkB1 SER 85 HA 0.05 0.04 0.65 -0.75 4.49 4.48 1ogkB1 SER 85 HB2 0.22 -0.04 0.11 -0.04 3.95 4.20 1ogkB1 SER 85 HB3 0.25 0.04 0.05 -0.04 3.93 4.23 1ogkB1 LEU 86 H -0.09 0.69 -0.02 -0.55 8.37 8.40 1ogkB1 LEU 86 HA -0.10 0.02 0.53 -0.75 4.35 4.05 1ogkB1 LEU 86 HB2 -0.19 0.12 0.10 -0.04 1.64 1.63 1ogkB1 LEU 86 HB3 -0.16 -0.02 -0.00 -0.04 1.64 1.42 1ogkB1 LEU 86 HG -0.18 0.14 -0.03 -0.04 1.64 1.53 1ogkB1 LEU 86 HD13 -0.49 -0.01 -0.22 -0.04 0.93 0.17 1ogkB1 LEU 86 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 1ogkB1 SER 87 H -0.36 0.44 -0.24 -0.55 8.46 7.75 1ogkB1 SER 87 HA -0.58 0.03 0.24 -0.75 4.49 3.43 1ogkB1 SER 87 HB2 -0.81 0.10 0.22 -0.04 3.95 3.43 1ogkB1 SER 87 HB3 -3.01 -0.04 -0.08 -0.04 3.93 0.75 1ogkB1 GLY 88 H -0.71 0.46 -0.20 -0.55 8.43 7.43 1ogkB1 GLY 88 HA2 -1.02 -0.00 0.43 -0.51 4.01 2.90 1ogkB1 GLY 88 HA3 -1.81 0.03 0.34 -0.51 4.01 2.05 1ogkB1 GLU 89 H -0.22 0.68 -0.17 -0.55 8.60 8.34 1ogkB1 GLU 89 HA 0.12 -0.06 0.32 -0.75 4.29 3.93 1ogkB1 GLU 89 HB2 -0.04 0.19 0.19 -0.04 2.09 2.39 1ogkB1 GLU 89 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.89 1ogkB1 GLU 89 HG2 0.11 -0.08 -0.01 -0.04 2.34 2.31 1ogkB1 GLU 89 HG3 0.15 -0.05 -0.12 -0.04 2.34 2.28 1ogkB1 ILE 90 H -0.12 0.48 -0.34 -0.55 8.25 7.72 1ogkB1 ILE 90 HA 0.03 -0.00 0.26 -0.75 4.18 3.71 1ogkB1 ILE 90 HB 0.17 0.17 0.06 -0.04 1.89 2.25 1ogkB1 ILE 90 HG12 0.03 -0.09 -0.00 -0.04 1.49 1.39 1ogkB1 ILE 90 HG13 -0.06 0.51 0.07 -0.04 1.21 1.69 1ogkB1 ILE 90 HG23 0.23 -0.03 -0.07 -0.04 0.93 1.02 1ogkB1 ILE 90 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 1ogkB1 GLN 91 H -0.05 0.38 -0.33 -0.55 8.47 7.92 1ogkB1 GLN 91 HA 0.00 0.06 0.44 -0.75 4.36 4.11 1ogkB1 GLN 91 HB2 0.38 0.01 0.02 -0.04 2.15 2.52 1ogkB1 GLN 91 HB3 0.08 0.10 0.16 -0.04 2.02 2.32 1ogkB1 GLN 91 HG2 0.27 -0.17 -0.19 -0.04 2.40 2.27 1ogkB1 GLN 91 HG3 0.08 0.04 -0.14 -0.04 2.39 2.33 1ogkB1 GLN 91 HE21 0.13 0.45 -0.44 -0.04 6.97 7.07 1ogkB1 GLN 91 HE22 0.06 -0.15 -0.09 -0.04 7.69 7.47 1ogkB1 LYS 92 H 0.03 0.43 -0.02 -0.55 8.42 8.31 1ogkB1 LYS 92 HA 0.03 -0.02 0.35 -0.75 4.32 3.93 1ogkB1 LYS 92 HB2 0.14 0.12 0.18 -0.04 1.87 2.27 1ogkB1 LYS 92 HB3 0.10 -0.02 0.13 -0.04 1.79 1.96 1ogkB1 LYS 92 HG2 0.09 -0.02 0.14 -0.04 1.46 1.63 1ogkB1 LYS 92 HG3 0.24 -0.05 0.10 -0.04 1.46 1.71 1ogkB1 LYS 92 HD2 0.37 -0.01 0.10 -0.04 1.69 2.11 1ogkB1 LYS 92 HD3 0.18 -0.04 0.10 -0.04 1.68 1.87 1ogkB1 LYS 92 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.97 1ogkB1 LYS 92 HE3 0.17 0.03 0.01 -0.04 2.99 3.16 1ogkB1 ARG 93 H 0.00 0.18 -1.11 -0.55 8.46 6.98 1ogkB1 ARG 93 HA 0.00 0.15 0.51 -0.75 4.34 4.24 1ogkB1 ARG 93 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.91 1ogkB1 ARG 93 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 1ogkB1 ARG 93 HG2 0.02 -0.04 -0.14 -0.04 1.67 1.46 1ogkB1 ARG 93 HG3 0.02 0.05 -0.30 -0.04 1.67 1.40 1ogkB1 ARG 93 HD2 0.01 0.09 0.03 -0.04 3.22 3.30 1ogkB1 ARG 93 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 1ogkB1 ASP 102 HA 0.00 0.04 0.24 -0.75 4.63 4.16 1ogkB1 ASP 102 HB2 0.00 -0.01 0.16 -0.04 2.71 2.81 1ogkB1 ASP 102 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 1ogkB1 VAL 103 H 0.00 0.19 0.12 -0.55 8.24 8.00 1ogkB1 VAL 103 HA 0.00 0.06 0.58 -0.75 4.13 4.01 1ogkB1 VAL 103 HB -0.00 0.02 0.03 -0.04 2.12 2.12 1ogkB1 VAL 103 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 1ogkB1 VAL 103 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1ogkB1 ALA 104 H -0.00 0.16 -0.07 -0.55 8.40 7.94 1ogkB1 ALA 104 HA -0.03 0.08 0.52 -0.75 4.34 4.16 1ogkB1 ALA 104 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1ogkB1 LEU 105 H 0.01 0.24 -0.24 -0.55 8.37 7.83 1ogkB1 LEU 105 HA 0.09 0.06 0.37 -0.75 4.35 4.11 1ogkB1 LEU 105 HB2 0.04 0.00 0.09 -0.04 1.64 1.73 1ogkB1 LEU 105 HB3 0.01 0.19 0.18 -0.04 1.64 1.98 1ogkB1 LEU 105 HG -0.00 -0.01 -0.17 -0.04 1.64 1.41 1ogkB1 LEU 105 HD13 0.14 0.00 -0.01 -0.04 0.93 1.02 1ogkB1 LEU 105 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1ogkB1 LYS 106 H 0.01 0.47 0.01 -0.55 8.42 8.36 1ogkB1 LYS 106 HA 0.02 0.06 0.34 -0.75 4.32 4.00 1ogkB1 LYS 106 HB2 0.01 0.03 -0.02 -0.04 1.87 1.84 1ogkB1 LYS 106 HB3 0.00 0.00 0.10 -0.04 1.79 1.85 1ogkB1 LYS 106 HG2 0.00 0.34 0.15 -0.04 1.46 1.91 1ogkB1 LYS 106 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1ogkB1 LYS 106 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1ogkB1 LYS 106 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1ogkB1 LYS 106 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1ogkB1 LYS 106 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1ogkB1 SER 107 H 0.01 0.41 -0.37 -0.55 8.46 7.97 1ogkB1 SER 107 HA 0.02 0.06 0.70 -0.75 4.49 4.52 1ogkB1 SER 107 HB2 -0.00 0.30 0.19 -0.04 3.95 4.39 1ogkB1 SER 107 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94 1ogkB1 LEU 108 H 0.03 0.38 -0.11 -0.55 8.37 8.12 1ogkB1 LEU 108 HA -0.01 0.04 0.54 -0.75 4.35 4.16 1ogkB1 LEU 108 HB2 0.06 0.12 0.23 -0.04 1.64 2.01 1ogkB1 LEU 108 HB3 0.22 -0.04 -0.06 -0.04 1.64 1.72 1ogkB1 LEU 108 HG -1.14 -0.00 -0.02 -0.04 1.64 0.44 1ogkB1 LEU 108 HD13 -0.40 -0.01 0.01 -0.04 0.93 0.49 1ogkB1 LEU 108 HD23 -0.29 0.03 -0.06 -0.04 0.89 0.54 1ogkB1 LYS 109 H 0.16 0.45 -0.11 -0.55 8.42 8.36 1ogkB1 LYS 109 HA 0.32 -0.05 0.37 -0.75 4.32 4.21 1ogkB1 LYS 109 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 1ogkB1 LYS 109 HB3 0.06 0.09 0.01 -0.04 1.79 1.91 1ogkB1 LYS 109 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 1ogkB1 LYS 109 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 1ogkB1 LYS 109 HD2 -0.17 0.05 -0.06 -0.04 1.69 1.46 1ogkB1 LYS 109 HD3 -0.31 -0.03 -0.04 -0.04 1.68 1.26 1ogkB1 LYS 109 HE2 -0.06 -0.01 -0.13 -0.04 2.99 2.74 1ogkB1 LYS 109 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1ogkB1 GLU 110 H 0.07 0.23 -0.44 -0.55 8.60 7.91 1ogkB1 GLU 110 HA 0.05 0.03 0.43 -0.75 4.29 4.05 1ogkB1 GLU 110 HB2 0.03 0.06 0.25 -0.04 2.09 2.39 1ogkB1 GLU 110 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 1ogkB1 GLU 110 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1ogkB1 GLU 110 HG3 0.03 0.11 0.11 -0.04 2.34 2.54 1ogkB1 MET 111 H 0.05 0.70 0.03 -0.55 8.47 8.71 1ogkB1 MET 111 HA 0.04 -0.06 0.38 -0.75 4.52 4.13 1ogkB1 MET 111 HB2 0.09 0.22 0.24 -0.04 2.15 2.66 1ogkB1 MET 111 HB3 0.10 -0.02 -0.12 -0.04 2.03 1.94 1ogkB1 MET 111 HG2 0.01 -0.01 0.08 -0.04 2.63 2.67 1ogkB1 MET 111 HG3 -0.03 -0.07 0.02 -0.04 2.56 2.44 1ogkB1 MET 111 HE3 0.08 0.00 -0.09 -0.04 2.10 2.05 1ogkB1 GLY 112 H 0.12 0.16 -0.42 -0.55 8.43 7.74 1ogkB1 GLY 112 HA2 0.08 0.04 0.28 -0.51 4.01 3.91 1ogkB1 GLY 112 HA3 0.05 0.10 0.79 -0.51 4.01 4.44 1ogkB1 PHE 113 H 0.21 0.24 0.18 -0.55 8.34 8.42 1ogkB1 PHE 113 HA -0.11 0.08 0.27 -0.75 4.62 4.11 1ogkB1 PHE 113 HB2 -0.09 -0.04 0.04 -0.04 3.15 3.02 1ogkB1 PHE 113 HB3 -0.13 0.04 0.04 -0.04 3.06 2.97 1ogkB1 PHE 113 HD2 -0.57 -0.01 -0.11 -0.04 7.28 6.55 1ogkB1 PHE 113 HE2 -0.30 0.01 -0.07 -0.04 7.38 6.98 1ogkB1 PHE 113 HZ -0.20 0.01 -0.01 -0.04 7.32 7.08 1ogkB1 PHE 114 H 0.22 -0.03 -0.06 -0.55 8.34 7.92 1ogkB1 PHE 114 HA -0.15 0.14 0.76 -0.75 4.62 4.62 1ogkB1 PHE 114 HB2 0.05 -0.00 0.03 -0.04 3.15 3.18 1ogkB1 PHE 114 HB3 0.02 0.04 0.15 -0.04 3.06 3.23 1ogkB1 PHE 114 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.23 1ogkB1 PHE 114 HE2 0.09 0.00 -0.05 -0.04 7.38 7.38 1ogkB1 PHE 114 HZ 0.12 -0.05 -0.11 -0.04 7.32 7.24 1ogkB1 CYS 115 H 0.19 0.19 0.16 -0.55 8.50 8.50 1ogkB1 CYS 115 HA 0.03 0.18 0.59 -0.75 4.58 4.63 1ogkB1 CYS 115 HB2 -0.05 -0.01 0.09 -0.04 2.97 2.95 1ogkB1 CYS 115 HB3 -0.05 0.11 -0.31 -0.04 2.97 2.67 1ogkB1 ARG 116 H -0.08 0.23 0.15 -0.55 8.46 8.21 1ogkB1 ARG 116 HA -0.67 0.16 0.78 -0.75 4.34 3.86 1ogkB1 ARG 116 HB2 -0.12 0.01 -0.06 -0.04 1.90 1.69 1ogkB1 ARG 116 HB3 -0.25 0.04 0.08 -0.04 1.80 1.63 1ogkB1 ARG 116 HG2 0.21 0.10 -0.16 -0.04 1.67 1.78 1ogkB1 ARG 116 HG3 0.04 -0.11 -0.28 -0.04 1.67 1.29 1ogkB1 ARG 116 HD2 0.07 0.00 -0.06 -0.04 3.22 3.19 1ogkB1 ARG 116 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1ogkB1 PRO 117 HA -0.17 0.12 0.58 -0.51 4.44 4.45 1ogkB1 PRO 117 HB2 -0.17 0.05 -0.09 -0.04 2.28 2.03 1ogkB1 PRO 117 HB3 -0.17 -0.04 -0.03 -0.04 2.02 1.75 1ogkB1 PRO 117 HG2 -0.41 0.03 -0.04 -0.04 2.03 1.57 1ogkB1 PRO 117 HG3 -0.47 0.04 -0.06 -0.04 2.03 1.50 1ogkB1 PRO 117 HD2 -0.89 0.12 0.14 -0.04 3.68 3.01 1ogkB1 PRO 117 HD3 -1.88 0.16 0.14 -0.04 3.65 2.03 1ogkB1 PRO 118 HA -0.06 0.17 0.20 -0.51 4.44 4.24 1ogkB1 PRO 118 HB2 -0.04 -0.00 0.07 -0.04 2.28 2.27 1ogkB1 PRO 118 HB3 -0.04 0.05 0.05 -0.04 2.02 2.03 1ogkB1 PRO 118 HG2 -0.04 0.02 0.06 -0.04 2.03 2.02 1ogkB1 PRO 118 HG3 -0.06 0.09 0.03 -0.04 2.03 2.05 1ogkB1 PRO 118 HD2 -0.06 0.06 0.11 -0.04 3.68 3.75 1ogkB1 PRO 118 HD3 -0.08 0.11 0.20 -0.04 3.65 3.84 1ogkB1 ASP 140 HA -0.05 0.04 0.18 -0.75 4.63 4.05 1ogkB1 ASP 140 HB2 -0.04 0.00 -0.03 -0.04 2.71 2.60 1ogkB1 ASP 140 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 1ogkB1 GLU 141 H -0.04 0.16 0.06 -0.55 8.60 8.23 1ogkB1 GLU 141 HA -0.08 0.07 0.42 -0.75 4.29 3.95 1ogkB1 GLU 141 HB2 -0.06 0.02 0.07 -0.04 2.09 2.08 1ogkB1 GLU 141 HB3 -0.04 0.00 0.12 -0.04 1.99 2.03 1ogkB1 GLU 141 HG2 -0.04 -0.04 0.00 -0.04 2.34 2.23 1ogkB1 GLU 141 HG3 -0.05 0.02 -0.19 -0.04 2.34 2.08 1ogkB1 LEU 142 H -0.07 0.14 -0.57 -0.55 8.37 7.33 1ogkB1 LEU 142 HA -0.12 0.14 0.62 -0.75 4.35 4.23 1ogkB1 LEU 142 HB2 -0.05 -0.04 -0.00 -0.04 1.64 1.52 1ogkB1 LEU 142 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.58 1ogkB1 LEU 142 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 1ogkB1 LEU 142 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 1ogkB1 LEU 142 HD23 -0.06 0.01 0.01 -0.04 0.89 0.82 1ogkB1 LEU 143 H -0.07 0.17 0.01 -0.55 8.37 7.92 1ogkB1 LEU 143 HA -0.12 0.05 0.66 -0.75 4.35 4.18 1ogkB1 LEU 143 HB2 -0.03 -0.03 0.14 -0.04 1.64 1.68 1ogkB1 LEU 143 HB3 -0.05 0.04 0.18 -0.04 1.64 1.76 1ogkB1 LEU 143 HG 0.07 -0.04 0.03 -0.04 1.64 1.65 1ogkB1 LEU 143 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 1ogkB1 LEU 143 HD23 0.06 0.01 0.08 -0.04 0.89 1.00 1ogkB1 GLU 144 H -0.17 0.15 -0.89 -0.55 8.60 7.15 1ogkB1 GLU 144 HA -0.21 0.16 0.99 -0.75 4.29 4.48 1ogkB1 GLU 144 HB2 -0.10 -0.04 0.04 -0.04 2.09 1.96 1ogkB1 GLU 144 HB3 -0.12 0.14 -0.08 -0.04 1.99 1.89 1ogkB1 GLU 144 HG2 -0.11 -0.06 -0.04 -0.04 2.34 2.09 1ogkB1 GLU 144 HG3 -0.18 0.06 -0.22 -0.04 2.34 1.96 1ogkB1 LEU 145 H -0.28 0.27 0.02 -0.55 8.37 7.84 1ogkB1 LEU 145 HA -0.19 0.24 0.83 -0.75 4.35 4.48 1ogkB1 LEU 145 HB2 -0.22 0.01 -0.01 -0.04 1.64 1.38 1ogkB1 LEU 145 HB3 -0.14 -0.04 0.15 -0.04 1.64 1.57 1ogkB1 LEU 145 HG -0.36 0.02 -0.09 -0.04 1.64 1.16 1ogkB1 LEU 145 HD13 -0.57 -0.02 -0.00 -0.04 0.93 0.29 1ogkB1 LEU 145 HD23 -0.71 0.02 -0.06 -0.04 0.89 0.10 1ogkB1 MET 146 H -0.42 0.07 -0.01 -0.55 8.47 7.56 1ogkB1 MET 146 HA -0.41 0.17 0.87 -0.75 4.52 4.41 1ogkB1 MET 146 HB2 -0.33 -0.02 -0.06 -0.04 2.15 1.70 1ogkB1 MET 146 HB3 -0.69 -0.04 -0.07 -0.04 2.03 1.19 1ogkB1 MET 146 HG2 -0.18 0.20 -0.00 -0.04 2.63 2.61 1ogkB1 MET 146 HG3 -0.03 -0.07 -0.05 -0.04 2.56 2.36 1ogkB1 MET 146 HE3 -0.10 -0.03 -0.04 -0.04 2.10 1.90 1ogkB1 PHE 147 H -0.48 0.23 0.03 -0.55 8.34 7.57 1ogkB1 PHE 147 HA -0.24 0.17 0.79 -0.75 4.62 4.59 1ogkB1 PHE 147 HB2 -0.21 0.07 0.08 -0.04 3.15 3.05 1ogkB1 PHE 147 HB3 -0.13 0.00 -0.06 -0.04 3.06 2.83 1ogkB1 PHE 147 HD2 -0.12 -0.03 -0.17 -0.04 7.28 6.92 1ogkB1 PHE 147 HE2 -0.07 0.11 -0.01 -0.04 7.38 7.37 1ogkB1 PHE 147 HZ -0.05 0.07 -0.00 -0.04 7.32 7.29 1ogkB1 PHE 148 H 0.10 0.25 0.13 -0.55 8.34 8.27 1ogkB1 PHE 148 HA 0.05 0.08 0.56 -0.75 4.62 4.56 1ogkB1 PHE 148 HB2 0.01 0.07 0.01 -0.04 3.15 3.20 1ogkB1 PHE 148 HB3 0.03 -0.06 0.08 -0.04 3.06 3.07 1ogkB1 PHE 148 HD2 -0.01 -0.05 -0.08 -0.04 7.28 7.10 1ogkB1 PHE 148 HE2 -0.05 -0.00 -0.11 -0.04 7.38 7.18 1ogkB1 PHE 148 HZ -0.06 -0.01 -0.25 -0.04 7.32 6.96 1ogkB1 PRO 149 HA 0.28 0.07 0.41 -0.51 4.44 4.70 1ogkB1 PRO 149 HB2 0.12 -0.17 0.03 -0.04 2.28 2.21 1ogkB1 PRO 149 HB3 0.12 0.11 0.09 -0.04 2.02 2.30 1ogkB1 PRO 149 HG2 0.08 0.06 0.10 -0.04 2.03 2.23 1ogkB1 PRO 149 HG3 0.10 0.09 0.08 -0.04 2.03 2.26 1ogkB1 PRO 149 HD2 0.10 0.02 0.28 -0.04 3.68 4.04 1ogkB1 PRO 149 HD3 0.11 0.21 0.35 -0.04 3.65 4.27 1ogkB1 LEU 150 H 0.31 0.18 0.09 -0.55 8.37 8.41 1ogkB1 LEU 150 HA 0.14 0.17 0.45 -0.75 4.35 4.35 1ogkB1 LEU 150 HB2 0.31 -0.04 0.10 -0.04 1.64 1.96 1ogkB1 LEU 150 HB3 0.30 0.03 0.05 -0.04 1.64 1.99 1ogkB1 LEU 150 HG 0.26 0.02 0.05 -0.04 1.64 1.93 1ogkB1 LEU 150 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1ogkB1 LEU 150 HD23 0.34 -0.00 0.03 -0.04 0.89 1.22 1ogkB1 THR 151 H 0.17 -0.06 -0.72 -0.55 8.28 7.12 1ogkB1 THR 151 HA 0.21 0.13 0.32 -0.75 4.39 4.29 1ogkB1 THR 151 HB 0.12 -0.06 0.00 -0.04 4.32 4.34 1ogkB1 THR 151 HG23 0.09 -0.01 -0.16 -0.04 1.22 1.10 1ogkB1 GLU 152 H 0.12 0.15 -0.09 -0.55 8.60 8.25 1ogkB1 GLU 152 HA 0.13 0.15 0.76 -0.75 4.29 4.58 1ogkB1 GLU 152 HB2 0.07 -0.00 0.07 -0.04 2.09 2.18 1ogkB1 GLU 152 HB3 0.07 0.05 0.08 -0.04 1.99 2.16 1ogkB1 GLU 152 HG2 0.07 0.22 0.08 -0.04 2.34 2.67 1ogkB1 GLU 152 HG3 0.04 -0.42 -0.10 -0.04 2.34 1.81 1ogkB1 VAL 153 H 0.15 0.22 0.13 -0.55 8.24 8.19 1ogkB1 VAL 153 HA 0.13 0.10 0.26 -0.75 4.13 3.87 1ogkB1 VAL 153 HB 0.09 0.00 -0.10 -0.04 2.12 2.08 1ogkB1 VAL 153 HG13 0.21 0.06 -0.32 -0.04 0.97 0.87 1ogkB1 VAL 153 HG23 0.12 0.03 0.10 -0.04 0.95 1.15 1ogkB1 ALA 154 H 0.03 0.07 -0.30 -0.55 8.40 7.65 1ogkB1 ALA 154 HA -0.00 0.11 0.14 -0.75 4.34 3.83 1ogkB1 ALA 154 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1ogkB1 SER 155 H -0.01 0.15 -0.22 -0.55 8.46 7.83 1ogkB1 SER 155 HA -0.09 0.04 0.27 -0.75 4.49 3.97 1ogkB1 SER 155 HB2 0.03 0.20 -0.03 -0.04 3.95 4.12 1ogkB1 SER 155 HB3 0.03 0.14 -0.42 -0.04 3.93 3.64 1ogkB1 ALA 156 H -0.10 0.44 -0.20 -0.55 8.40 7.99 1ogkB1 ALA 156 HA -0.06 -0.01 0.56 -0.75 4.34 4.08 1ogkB1 ALA 156 HB3 -0.61 0.08 -0.01 -0.04 1.41 0.83 1ogkB1 VAL 157 H -0.13 0.49 -0.25 -0.55 8.24 7.81 1ogkB1 VAL 157 HA -0.06 0.00 0.35 -0.75 4.13 3.67 1ogkB1 VAL 157 HB -0.04 0.13 0.13 -0.04 2.12 2.29 1ogkB1 VAL 157 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1ogkB1 VAL 157 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.92 1ogkB1 ALA 158 H -0.11 0.45 -0.15 -0.55 8.40 8.05 1ogkB1 ALA 158 HA -0.08 0.03 0.30 -0.75 4.34 3.83 1ogkB1 ALA 158 HB3 -0.29 0.04 -0.07 -0.04 1.41 1.05 1ogkB1 THR 159 H -0.07 0.42 -0.26 -0.55 8.28 7.82 1ogkB1 THR 159 HA -0.09 0.19 0.38 -0.75 4.39 4.12 1ogkB1 THR 159 HB -0.33 0.08 0.28 -0.04 4.32 4.31 1ogkB1 THR 159 HG23 -0.68 -0.04 -0.03 -0.04 1.22 0.43 1ogkB1 PHE 160 H -0.05 0.63 -0.01 -0.55 8.34 8.36 1ogkB1 PHE 160 HA 0.02 -0.03 0.62 -0.75 4.62 4.47 1ogkB1 PHE 160 HB2 -0.03 0.13 0.07 -0.04 3.15 3.27 1ogkB1 PHE 160 HB3 0.01 -0.04 0.09 -0.04 3.06 3.08 1ogkB1 PHE 160 HD2 0.01 0.08 0.02 -0.04 7.28 7.34 1ogkB1 PHE 160 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.37 1ogkB1 PHE 160 HZ 0.13 -0.04 -0.05 -0.04 7.32 7.31 1ogkB1 ARG 161 H 0.02 0.56 -0.22 -0.55 8.46 8.27 1ogkB1 ARG 161 HA -0.02 -0.00 0.61 -0.75 4.34 4.18 1ogkB1 ARG 161 HB2 -0.04 0.35 0.23 -0.04 1.90 2.40 1ogkB1 ARG 161 HB3 -0.05 -0.04 -0.05 -0.04 1.80 1.61 1ogkB1 ARG 161 HG2 -0.08 -0.05 0.04 -0.04 1.67 1.54 1ogkB1 ARG 161 HG3 -0.07 -0.01 -0.03 -0.04 1.67 1.51 1ogkB1 ARG 161 HD2 -0.09 -0.05 0.06 -0.04 3.22 3.10 1ogkB1 ARG 161 HD3 -0.10 -0.03 -0.00 -0.04 3.22 3.04 1ogkB1 ASN 162 H 0.02 0.54 -0.28 -0.55 8.53 8.26 1ogkB1 ASN 162 HA 0.10 0.02 0.60 -0.75 4.76 4.72 1ogkB1 ASN 162 HB2 0.05 0.33 0.27 -0.04 2.88 3.49 1ogkB1 ASN 162 HB3 0.16 -0.13 0.08 -0.04 2.79 2.87 1ogkB1 ASN 162 HD21 0.27 0.50 0.26 -0.04 7.03 8.02 1ogkB1 ASN 162 HD22 0.19 0.26 0.16 -0.04 7.74 8.31 1ogkB1 ILE 163 H 0.02 0.50 0.14 -0.55 8.25 8.36 1ogkB1 ILE 163 HA 0.09 -0.00 0.58 -0.75 4.18 4.09 1ogkB1 ILE 163 HB 0.23 0.10 0.17 -0.04 1.89 2.35 1ogkB1 ILE 163 HG12 -0.15 0.26 0.02 -0.04 1.49 1.58 1ogkB1 ILE 163 HG13 0.11 -0.05 -0.04 -0.04 1.21 1.19 1ogkB1 ILE 163 HG23 0.25 -0.02 -0.13 -0.04 0.93 0.98 1ogkB1 ILE 163 HD13 0.05 -0.03 0.00 -0.04 0.88 0.85 1ogkB1 ILE 164 H 0.06 0.41 -0.52 -0.55 8.25 7.66 1ogkB1 ILE 164 HA 0.07 0.02 0.40 -0.75 4.18 3.92 1ogkB1 ILE 164 HB -0.02 0.23 0.13 -0.04 1.89 2.19 1ogkB1 ILE 164 HG12 0.04 -0.06 0.07 -0.04 1.49 1.49 1ogkB1 ILE 164 HG13 0.07 0.23 0.09 -0.04 1.21 1.55 1ogkB1 ILE 164 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1ogkB1 ILE 164 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 1ogkB1 GLN 165 H -0.03 0.40 -0.08 -0.55 8.47 8.22 1ogkB1 GLN 165 HA -0.18 0.02 0.40 -0.75 4.36 3.85 1ogkB1 GLN 165 HB2 -0.23 0.17 0.28 -0.04 2.15 2.33 1ogkB1 GLN 165 HB3 -0.29 -0.01 0.11 -0.04 2.02 1.78 1ogkB1 GLN 165 HG2 -1.00 0.25 0.15 -0.04 2.40 1.76 1ogkB1 GLN 165 HG3 -1.83 -0.12 -0.04 -0.04 2.39 0.36 1ogkB1 GLN 165 HE21 -0.79 -0.09 0.03 -0.04 6.97 6.08 1ogkB1 GLN 165 HE22 -3.62 0.09 0.09 -0.04 7.69 4.21 1ogkB1 LEU 166 H 0.18 0.75 -0.13 -0.55 8.37 8.63 1ogkB1 LEU 166 HA 0.19 -0.01 0.45 -0.75 4.35 4.22 1ogkB1 LEU 166 HB2 0.13 0.21 0.14 -0.04 1.64 2.08 1ogkB1 LEU 166 HB3 0.07 -0.06 -0.15 -0.04 1.64 1.46 1ogkB1 LEU 166 HG 0.06 -0.08 -0.07 -0.04 1.64 1.52 1ogkB1 LEU 166 HD13 0.28 -0.02 -0.01 -0.04 0.93 1.14 1ogkB1 LEU 166 HD23 0.05 0.03 -0.10 -0.04 0.89 0.83 1ogkB1 ALA 167 H 0.05 0.49 -0.37 -0.55 8.40 8.02 1ogkB1 ALA 167 HA -0.15 -0.12 0.18 -0.75 4.34 3.50 1ogkB1 ALA 167 HB3 0.16 0.04 0.11 -0.04 1.41 1.68 1ogkB1 SER 168 H -0.02 0.40 -0.54 -0.55 8.46 7.76 1ogkB1 SER 168 HA -0.09 0.00 0.45 -0.75 4.49 4.09 1ogkB1 SER 168 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 1ogkB1 SER 168 HB3 0.07 0.15 0.08 -0.04 3.93 4.19 1ogkB1 ILE 169 H -0.11 0.36 -0.11 -0.55 8.25 7.83 1ogkB1 ILE 169 HA -0.43 0.14 0.72 -0.75 4.18 3.86 1ogkB1 ILE 169 HB -0.11 -0.05 0.13 -0.04 1.89 1.81 1ogkB1 ILE 169 HG12 0.00 0.21 0.14 -0.04 1.49 1.80 1ogkB1 ILE 169 HG13 -0.02 -0.11 -0.08 -0.04 1.21 0.96 1ogkB1 ILE 169 HG23 -0.22 0.01 -0.04 -0.04 0.93 0.64 1ogkB1 ILE 169 HD13 0.13 -0.02 -0.04 -0.04 0.88 0.91 1ogkB1 TYR 170 H -0.42 0.27 -0.83 -0.55 8.29 6.75 1ogkB1 TYR 170 HA -0.87 0.07 0.23 -0.75 4.56 3.24 1ogkB1 TYR 170 HB2 -0.05 0.08 0.05 -0.04 3.06 3.10 1ogkB1 TYR 170 HB3 -0.01 -0.07 0.13 -0.04 2.98 2.98 1ogkB1 TYR 170 HD2 0.09 0.05 -0.10 -0.04 7.15 7.15 1ogkB1 TYR 170 HE2 0.09 -0.06 -0.04 -0.04 6.85 6.80 1ogkB1 ARG 171 H -0.21 0.52 -0.33 -0.55 8.46 7.89 1ogkB1 ARG 171 HA -0.04 0.17 0.79 -0.75 4.34 4.50 1ogkB1 ARG 171 HB2 -0.00 0.08 0.08 -0.04 1.90 2.02 1ogkB1 ARG 171 HB3 0.01 -0.19 0.14 -0.04 1.80 1.71 1ogkB1 ARG 171 HG2 -0.01 0.20 -0.16 -0.04 1.67 1.65 1ogkB1 ARG 171 HG3 0.03 -0.02 -0.00 -0.04 1.67 1.63 1ogkB1 ARG 171 HD2 0.02 -0.14 0.05 -0.04 3.22 3.11 1ogkB1 ARG 171 HD3 0.02 0.13 -0.03 -0.04 3.22 3.30 1ogkB1 PHE 172 H -0.39 0.45 -0.51 -0.55 8.34 7.35 1ogkB1 PHE 172 HA 0.10 0.04 0.36 -0.75 4.62 4.36 1ogkB1 PHE 172 HB2 0.06 0.05 0.00 -0.04 3.15 3.22 1ogkB1 PHE 172 HB3 0.05 0.07 0.15 -0.04 3.06 3.29 1ogkB1 PHE 172 HD2 0.13 0.03 -0.09 -0.04 7.28 7.31 1ogkB1 PHE 172 HE2 0.21 0.06 -0.07 -0.04 7.38 7.54 1ogkB1 PHE 172 HZ 0.37 0.12 0.05 -0.04 7.32 7.82 1ogkB1 ASP 173 H 0.15 0.18 -0.20 -0.55 8.40 7.98 1ogkB1 ASP 173 HA 0.09 0.08 0.38 -0.75 4.63 4.41 1ogkB1 ASP 173 HB2 0.05 0.03 0.05 -0.04 2.71 2.79 1ogkB1 ASP 173 HB3 0.08 0.07 0.10 -0.04 2.70 2.91 1ogkB1 LEU 174 H 0.04 0.22 -0.27 -0.55 8.37 7.81 1ogkB1 LEU 174 HA 0.02 0.03 0.37 -0.75 4.35 4.02 1ogkB1 LEU 174 HB2 0.02 0.16 0.04 -0.04 1.64 1.82 1ogkB1 LEU 174 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 1ogkB1 LEU 174 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 1ogkB1 LEU 174 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.80 1ogkB1 LEU 174 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1ogkB1 ILE 175 H 0.08 0.38 -0.22 -0.55 8.25 7.95 1ogkB1 ILE 175 HA 0.08 0.07 0.54 -0.75 4.18 4.12 1ogkB1 ILE 175 HB 0.19 0.05 0.17 -0.04 1.89 2.26 1ogkB1 ILE 175 HG12 0.12 0.01 0.03 -0.04 1.49 1.61 1ogkB1 ILE 175 HG13 0.08 0.07 -0.09 -0.04 1.21 1.23 1ogkB1 ILE 175 HG23 0.19 -0.01 -0.16 -0.04 0.93 0.91 1ogkB1 ILE 175 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.89 1ogkB1 THR 176 H 0.10 0.66 -0.02 -0.55 8.28 8.48 1ogkB1 THR 176 HA 0.06 -0.02 0.25 -0.75 4.39 3.93 1ogkB1 THR 176 HB 0.04 0.17 0.11 -0.04 4.32 4.59 1ogkB1 THR 176 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.05 1ogkB1 LYS 177 H 0.04 0.31 -0.58 -0.55 8.42 7.63 1ogkB1 LYS 177 HA 0.01 0.01 0.19 -0.75 4.32 3.77 1ogkB1 LYS 177 HB2 0.02 0.15 0.09 -0.04 1.87 2.09 1ogkB1 LYS 177 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 1ogkB1 LYS 177 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1ogkB1 LYS 177 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1ogkB1 LYS 177 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1ogkB1 LYS 177 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1ogkB1 LYS 177 HE2 0.01 0.13 -0.04 -0.04 2.99 3.05 1ogkB1 LYS 177 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 1ogkB1 GLY 178 H 0.03 0.54 -0.15 -0.55 8.43 8.31 1ogkB1 GLY 178 HA2 0.03 0.00 0.53 -0.51 4.01 4.06 1ogkB1 GLY 178 HA3 0.01 0.14 0.34 -0.51 4.01 3.98 1ogkB1 LEU 179 H 0.07 0.65 -0.22 -0.55 8.37 8.32 1ogkB1 LEU 179 HA 0.16 0.02 0.43 -0.75 4.35 4.21 1ogkB1 LEU 179 HB2 0.08 0.25 0.12 -0.04 1.64 2.05 1ogkB1 LEU 179 HB3 0.13 -0.07 0.01 -0.04 1.64 1.67 1ogkB1 LEU 179 HG 0.14 0.30 -0.09 -0.04 1.64 1.95 1ogkB1 LEU 179 HD13 0.16 -0.00 -0.20 -0.04 0.93 0.84 1ogkB1 LEU 179 HD23 0.31 -0.01 -0.06 -0.04 0.89 1.08 1ogkB1 LEU 180 H 0.02 0.41 -0.23 -0.55 8.37 8.03 1ogkB1 LEU 180 HA -0.06 -0.00 0.46 -0.75 4.35 3.99 1ogkB1 LEU 180 HB2 -0.02 0.17 0.03 -0.04 1.64 1.78 1ogkB1 LEU 180 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1ogkB1 LEU 180 HG -0.01 0.21 0.01 -0.04 1.64 1.80 1ogkB1 LEU 180 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1ogkB1 LEU 180 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.72 1ogkB1 LEU 181 H 0.03 0.36 -0.27 -0.55 8.37 7.94 1ogkB1 LEU 181 HA -0.04 0.05 0.55 -0.75 4.35 4.15 1ogkB1 LEU 181 HB2 0.05 0.15 0.28 -0.04 1.64 2.08 1ogkB1 LEU 181 HB3 0.20 0.05 -0.02 -0.04 1.64 1.83 1ogkB1 LEU 181 HG 0.04 -0.03 0.01 -0.04 1.64 1.61 1ogkB1 LEU 181 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1ogkB1 LEU 181 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 1ogkB1 ALA 182 H 0.11 0.72 -0.15 -0.55 8.40 8.54 1ogkB1 ALA 182 HA 0.35 -0.01 0.47 -0.75 4.34 4.40 1ogkB1 ALA 182 HB3 0.23 0.04 0.10 -0.04 1.41 1.74 1ogkB1 ALA 183 H -0.06 0.33 -0.41 -0.55 8.40 7.71 1ogkB1 ALA 183 HA -0.56 0.00 0.36 -0.75 4.34 3.39 1ogkB1 ALA 183 HB3 -0.48 0.06 0.13 -0.04 1.41 1.08 1ogkB1 GLN 184 H -0.12 0.36 -0.42 -0.55 8.47 7.75 1ogkB1 GLN 184 HA -0.11 0.07 0.67 -0.75 4.36 4.24 1ogkB1 GLN 184 HB2 -0.14 0.15 0.10 -0.04 2.15 2.22 1ogkB1 GLN 184 HB3 -0.10 -0.04 0.10 -0.04 2.02 1.94 1ogkB1 GLN 184 HG2 -0.09 -0.07 0.01 -0.04 2.40 2.21 1ogkB1 GLN 184 HG3 -0.10 0.24 0.11 -0.04 2.39 2.59 1ogkB1 GLN 184 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.87 1ogkB1 GLN 184 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.58 1ogkB1 ASP 185 H -0.12 0.26 -0.22 -0.55 8.40 7.77 1ogkB1 ASP 185 HA -0.16 0.18 0.90 -0.75 4.63 4.80 1ogkB1 ASP 185 HB2 -0.39 0.10 0.16 -0.04 2.71 2.54 1ogkB1 ASP 185 HB3 0.05 -0.13 0.04 -0.04 2.70 2.61 1ogkB1 LEU 186 H 0.10 0.47 -0.08 -0.55 8.37 8.31 1ogkB1 LEU 186 HA 0.12 0.07 0.48 -0.75 4.35 4.26 1ogkB1 LEU 186 HB2 0.52 0.04 0.03 -0.04 1.64 2.20 1ogkB1 LEU 186 HB3 0.27 -0.03 0.04 -0.04 1.64 1.88 1ogkB1 LEU 186 HG 0.25 -0.03 0.03 -0.04 1.64 1.84 1ogkB1 LEU 186 HD13 0.36 0.00 -0.08 -0.04 0.93 1.17 1ogkB1 LEU 186 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 1ogkB1 ASP 187 H 0.01 0.02 -0.89 -0.55 8.40 6.99 1ogkB1 ASP 187 HA 0.00 -0.00 0.32 -0.75 4.63 4.19 1ogkB1 ASP 187 HB2 0.02 0.08 -0.19 -0.04 2.71 2.58 1ogkB1 ASP 187 HB3 0.05 0.11 -0.23 -0.04 2.70 2.59 1ogkB1 PHE 188 H -0.04 0.53 -0.01 -0.55 8.34 8.27 1ogkB1 PHE 188 HA 0.05 0.14 0.59 -0.75 4.62 4.65 1ogkB1 PHE 188 HB2 0.01 -0.08 0.08 -0.04 3.15 3.12 1ogkB1 PHE 188 HB3 -0.03 0.19 -0.21 -0.04 3.06 2.97 1ogkB1 PHE 188 HD2 -0.04 -0.02 -0.24 -0.04 7.28 6.94 1ogkB1 PHE 188 HE2 -0.03 0.02 -0.14 -0.04 7.38 7.19 1ogkB1 PHE 188 HZ -0.00 0.04 -0.05 -0.04 7.32 7.27 1ogkB1 ASN 189 H 0.49 0.22 0.03 -0.55 8.53 8.73 1ogkB1 ASN 189 HA 0.05 0.15 0.35 -0.75 4.76 4.55 1ogkB1 ASN 189 HB2 0.17 0.08 0.03 -0.04 2.88 3.12 1ogkB1 ASN 189 HB3 0.31 0.05 0.17 -0.04 2.79 3.28 1ogkB1 ASN 189 HD21 0.10 0.09 -0.15 -0.04 7.03 7.03 1ogkB1 ASN 189 HD22 0.10 0.17 -0.12 -0.04 7.74 7.85 1ogkB1 LEU 190 H -0.23 0.44 0.16 -0.55 8.37 8.19 1ogkB1 LEU 190 HA 0.25 0.06 0.21 -0.75 4.35 4.12 1ogkB1 LEU 190 HB2 -0.29 0.09 0.14 -0.04 1.64 1.55 1ogkB1 LEU 190 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 1ogkB1 LEU 190 HG -0.01 0.02 -0.05 -0.04 1.64 1.55 1ogkB1 LEU 190 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.71 1ogkB1 LEU 190 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 1ogkB1 VAL 191 H 0.01 0.14 -0.07 -0.55 8.24 7.77 1ogkB1 VAL 191 HA -0.05 0.09 0.38 -0.75 4.13 3.79 1ogkB1 VAL 191 HB 0.08 -0.05 -0.01 -0.04 2.12 2.11 1ogkB1 VAL 191 HG13 0.08 0.05 -0.16 -0.04 0.97 0.90 1ogkB1 VAL 191 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1ogkB1 GLY 192 H 0.09 0.10 -0.32 -0.55 8.43 7.75 1ogkB1 GLY 192 HA2 -0.06 0.06 0.46 -0.51 4.01 3.95 1ogkB1 GLY 192 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 1ogkB1 TYR 193 H 0.30 0.45 -0.09 -0.55 8.29 8.40 1ogkB1 TYR 193 HA 0.00 0.05 0.40 -0.75 4.56 4.26 1ogkB1 TYR 193 HB2 0.22 0.06 0.06 -0.04 3.06 3.35 1ogkB1 TYR 193 HB3 0.09 -0.02 -0.08 -0.04 2.98 2.93 1ogkB1 TYR 193 HD2 0.08 0.04 -0.09 -0.04 7.15 7.14 1ogkB1 TYR 193 HE2 -0.12 -0.02 -0.08 -0.04 6.85 6.59 1ogkB1 TYR 194 H 0.19 0.68 -0.08 -0.55 8.29 8.52 1ogkB1 TYR 194 HA 0.08 0.02 0.41 -0.75 4.56 4.32 1ogkB1 TYR 194 HB2 -0.09 -0.02 0.07 -0.04 3.06 2.97 1ogkB1 TYR 194 HB3 -0.23 0.11 0.14 -0.04 2.98 2.96 1ogkB1 TYR 194 HD2 -0.45 0.05 -0.11 -0.04 7.15 6.60 1ogkB1 TYR 194 HE2 -0.88 -0.00 -0.05 -0.04 6.85 5.87 1ogkB1 VAL 195 H -0.16 0.47 -0.17 -0.55 8.24 7.83 1ogkB1 VAL 195 HA -0.34 0.04 0.38 -0.75 4.13 3.46 1ogkB1 VAL 195 HB -0.26 0.11 0.17 -0.04 2.12 2.10 1ogkB1 VAL 195 HG13 -0.10 -0.02 -0.01 -0.04 0.97 0.80 1ogkB1 VAL 195 HG23 -1.03 0.06 0.08 -0.04 0.95 0.02 1ogkB1 ALA 196 H -0.13 0.45 -0.23 -0.55 8.40 7.94 1ogkB1 ALA 196 HA -0.13 0.02 0.30 -0.75 4.34 3.78 1ogkB1 ALA 196 HB3 -0.16 0.01 0.09 -0.04 1.41 1.32 1ogkB1 LYS 197 H -0.09 0.68 -0.01 -0.55 8.42 8.45 1ogkB1 LYS 197 HA -0.18 -0.02 0.52 -0.75 4.32 3.88 1ogkB1 LYS 197 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1ogkB1 LYS 197 HB3 -0.02 0.13 0.07 -0.04 1.79 1.93 1ogkB1 LYS 197 HG2 -0.21 0.01 -0.10 -0.04 1.46 1.12 1ogkB1 LYS 197 HG3 -0.45 0.00 -0.14 -0.04 1.46 0.83 1ogkB1 LYS 197 HD2 -0.20 -0.06 0.06 -0.04 1.69 1.44 1ogkB1 LYS 197 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.50 1ogkB1 LYS 197 HE2 -0.30 0.04 -0.05 -0.04 2.99 2.64 1ogkB1 LYS 197 HE3 -0.21 -0.02 -0.06 -0.04 2.99 2.66 1ogkB1 TYR 198 H -0.15 0.53 -0.35 -0.55 8.29 7.76 1ogkB1 TYR 198 HA -0.09 -0.01 0.35 -0.75 4.56 4.05 1ogkB1 TYR 198 HB2 -0.84 -0.03 0.05 -0.04 3.06 2.20 1ogkB1 TYR 198 HB3 -0.43 0.17 0.23 -0.04 2.98 2.92 1ogkB1 TYR 198 HD2 -0.18 0.04 -0.07 -0.04 7.15 6.90 1ogkB1 TYR 198 HE2 -0.04 0.05 -0.08 -0.04 6.85 6.73 1ogkB1 THR 199 H -0.17 0.40 -0.32 -0.55 8.28 7.64 1ogkB1 THR 199 HA -0.61 0.04 0.30 -0.75 4.39 3.37 1ogkB1 THR 199 HB -0.33 -0.04 0.08 -0.04 4.32 3.99 1ogkB1 THR 199 HG23 -0.12 0.13 0.15 -0.04 1.22 1.34 1ogkB1 LEU 200 H -0.32 0.34 -0.20 -0.55 8.37 7.64 1ogkB1 LEU 200 HA -0.46 0.03 0.41 -0.75 4.35 3.58 1ogkB1 LEU 200 HB2 -0.26 0.03 0.07 -0.04 1.64 1.44 1ogkB1 LEU 200 HB3 -0.27 0.04 0.15 -0.04 1.64 1.52 1ogkB1 LEU 200 HG -0.35 -0.01 -0.32 -0.04 1.64 0.93 1ogkB1 LEU 200 HD13 -0.51 -0.00 -0.03 -0.04 0.93 0.35 1ogkB1 LEU 200 HD23 -0.12 -0.02 -0.13 -0.04 0.89 0.58 1ogkB1 ASN 201 H -0.37 0.79 -0.10 -0.55 8.53 8.31 1ogkB1 ASN 201 HA -0.41 -0.05 0.46 -0.75 4.76 4.02 1ogkB1 ASN 201 HB2 -0.37 0.25 0.14 -0.04 2.88 2.86 1ogkB1 ASN 201 HB3 -0.30 -0.04 -0.02 -0.04 2.79 2.39 1ogkB1 ASN 201 HD21 -0.74 -0.09 -0.08 -0.04 7.03 6.07 1ogkB1 ASN 201 HD22 -0.54 0.00 -0.11 -0.04 7.74 7.05 1ogkB1 GLN 202 H -0.46 0.34 -0.42 -0.55 8.47 7.38 1ogkB1 GLN 202 HA -0.21 0.05 0.57 -0.75 4.36 4.02 1ogkB1 GLN 202 HB2 -0.50 0.18 0.18 -0.04 2.15 1.97 1ogkB1 GLN 202 HB3 -0.29 0.00 -0.04 -0.04 2.02 1.65 1ogkB1 GLN 202 HG2 -1.23 -0.03 0.00 -0.04 2.40 1.09 1ogkB1 GLN 202 HG3 -0.97 0.01 0.01 -0.04 2.39 1.39 1ogkB1 GLN 202 HE21 -1.58 -0.10 -0.19 -0.04 6.97 5.07 1ogkB1 GLN 202 HE22 -0.91 0.33 0.04 -0.04 7.69 7.10 1ogkB1 ILE 203 H -0.32 0.46 0.04 -0.55 8.25 7.87 1ogkB1 ILE 203 HA -0.05 0.01 0.34 -0.75 4.18 3.73 1ogkB1 ILE 203 HB -0.51 0.06 0.17 -0.04 1.89 1.57 1ogkB1 ILE 203 HG12 0.03 -0.04 0.01 -0.04 1.49 1.44 1ogkB1 ILE 203 HG13 -0.40 0.33 0.09 -0.04 1.21 1.19 1ogkB1 ILE 203 HG23 -0.34 -0.00 -0.12 -0.04 0.93 0.43 1ogkB1 ILE 203 HD13 -0.23 -0.03 -0.17 -0.04 0.88 0.41 1ogkB1 ARG 204 H -0.44 0.60 -0.26 -0.55 8.46 7.81 1ogkB1 ARG 204 HA -0.85 0.04 0.28 -0.75 4.34 3.05 1ogkB1 ARG 204 HB2 -0.62 0.18 0.08 -0.04 1.90 1.50 1ogkB1 ARG 204 HB3 -1.02 -0.08 -0.11 -0.04 1.80 0.55 1ogkB1 ARG 204 HG2 -1.48 -0.05 -0.04 -0.04 1.67 0.05 1ogkB1 ARG 204 HG3 -0.77 0.03 -0.03 -0.04 1.67 0.86 1ogkB1 ARG 204 HD2 -0.60 0.04 -0.14 -0.04 3.22 2.47 1ogkB1 ARG 204 HD3 -1.34 -0.01 -0.06 -0.04 3.22 1.77 1ogkB1 GLN 205 H -0.18 0.46 -0.15 -0.55 8.47 8.06 1ogkB1 GLN 205 HA -0.03 -0.21 0.54 -0.75 4.36 3.90 1ogkB1 GLN 205 HB2 0.16 0.16 0.17 -0.04 2.15 2.60 1ogkB1 GLN 205 HB3 -0.10 0.00 0.07 -0.04 2.02 1.96 1ogkB1 GLN 205 HG2 -0.04 0.25 0.13 -0.04 2.40 2.70 1ogkB1 GLN 205 HG3 0.01 0.05 -0.01 -0.04 2.39 2.41 1ogkB1 GLN 205 HE21 0.17 -0.04 -0.07 -0.04 6.97 6.99 1ogkB1 GLN 205 HE22 -0.06 0.09 -0.02 -0.04 7.69 7.66 1ogkB1 LEU 206 H -0.00 0.53 -0.27 -0.55 8.37 8.08 1ogkB1 LEU 206 HA 0.01 0.04 0.44 -0.75 4.35 4.09 1ogkB1 LEU 206 HB2 0.05 0.15 0.09 -0.04 1.64 1.88 1ogkB1 LEU 206 HB3 0.05 -0.07 0.14 -0.04 1.64 1.72 1ogkB1 LEU 206 HG 0.25 -0.01 0.01 -0.04 1.64 1.85 1ogkB1 LEU 206 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 1ogkB1 LEU 206 HD23 0.10 -0.03 0.06 -0.04 0.89 0.99 1ogkB1 LYS 207 H -0.04 0.30 -0.60 -0.55 8.42 7.52 1ogkB1 LYS 207 HA 0.09 0.16 0.83 -0.75 4.32 4.65 1ogkB1 LYS 207 HB2 0.04 0.29 0.05 -0.04 1.87 2.21 1ogkB1 LYS 207 HB3 0.36 -0.12 0.17 -0.04 1.79 2.17 1ogkB1 LYS 207 HG2 0.26 -0.02 0.02 -0.04 1.46 1.68 1ogkB1 LYS 207 HG3 0.17 -0.04 0.09 -0.04 1.46 1.64 1ogkB1 LYS 207 HD2 0.08 0.19 -0.18 -0.04 1.69 1.74 1ogkB1 LYS 207 HD3 0.10 0.01 -0.14 -0.04 1.68 1.61 1ogkB1 LYS 207 HE2 0.11 -0.00 0.00 -0.04 2.99 3.06 1ogkB1 LYS 207 HE3 0.16 0.02 0.02 -0.04 2.99 3.16 1ogkB1 GLY 208 H 0.03 0.29 -0.17 -0.55 8.43 8.03 1ogkB1 GLY 208 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 1ogkB1 GLY 208 HA3 0.08 0.11 0.27 -0.51 4.01 3.96 1ogkB1 TYR 209 H 0.06 0.38 0.07 -0.55 8.29 8.24 1ogkB1 TYR 209 HA -0.05 0.01 0.28 -0.75 4.56 4.05 1ogkB1 TYR 209 HB2 -0.33 0.28 -0.24 -0.04 3.06 2.72 1ogkB1 TYR 209 HB3 -0.15 -0.03 -0.13 -0.04 2.98 2.63 1ogkB1 TYR 209 HD2 -0.22 0.02 -0.12 -0.04 7.15 6.79 1ogkB1 TYR 209 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.77 1ogkB1 LYS 210 H 0.05 0.15 0.06 -0.55 8.42 8.12 1ogkB1 LYS 210 HA -0.04 0.08 0.42 -0.75 4.32 4.03 1ogkB1 LYS 210 HB2 -0.00 0.02 0.14 -0.04 1.87 1.98 1ogkB1 LYS 210 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1ogkB1 LYS 210 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.35 1ogkB1 LYS 210 HG3 -0.02 -0.01 0.11 -0.04 1.46 1.49 1ogkB1 LYS 210 HD2 -0.03 0.00 0.02 -0.04 1.69 1.63 1ogkB1 LYS 210 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1ogkB1 LYS 210 HE2 -0.02 -0.07 0.05 -0.04 2.99 2.91 1ogkB1 LYS 210 HE3 -0.06 0.02 0.08 -0.04 2.99 3.00 1ogkB1 GLU 211 H -0.01 -0.01 -0.94 -0.55 8.60 7.09 1ogkB1 GLU 211 HA -0.03 0.23 0.76 -0.75 4.29 4.50 1ogkB1 GLU 211 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 1ogkB1 GLU 211 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1ogkB1 GLU 211 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1ogkB1 GLU 211 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.31 1ogkB1 GLY 212 H -0.07 0.30 -0.03 -0.55 8.43 8.09 1ogkB1 GLY 212 HA2 -0.08 -0.01 0.34 -0.51 4.01 3.75 1ogkB1 GLY 212 HA3 -0.04 0.11 0.63 -0.51 4.01 4.21 1ogkB1 VAL 213 H 0.04 0.44 0.15 -0.55 8.24 8.32 1ogkB1 VAL 213 HA 0.04 0.18 0.80 -0.75 4.13 4.40 1ogkB1 VAL 213 HB 0.04 -0.03 0.11 -0.04 2.12 2.19 1ogkB1 VAL 213 HG13 0.01 0.03 -0.34 -0.04 0.97 0.63 1ogkB1 VAL 213 HG23 0.05 0.00 -0.04 -0.04 0.95 0.92 1ogkB1 TYR 214 H 0.20 0.02 -0.02 -0.55 8.29 7.94 1ogkB1 TYR 214 HA 0.07 0.22 0.62 -0.75 4.56 4.72 1ogkB1 TYR 214 HB2 0.18 0.01 -0.18 -0.04 3.06 3.03 1ogkB1 TYR 214 HB3 0.16 -0.09 0.00 -0.04 2.98 3.02 1ogkB1 TYR 214 HD2 0.20 0.05 -0.07 -0.04 7.15 7.29 1ogkB1 TYR 214 HE2 0.03 -0.06 -0.07 -0.04 6.85 6.72 1ogkB1 VAL 215 H -0.10 0.22 0.18 -0.55 8.24 8.00 1ogkB1 VAL 215 HA -0.15 0.02 0.78 -0.75 4.13 4.03 1ogkB1 VAL 215 HB -0.15 0.03 0.15 -0.04 2.12 2.10 1ogkB1 VAL 215 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 1ogkB1 VAL 215 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 1ogkB1 LYS 216 H -0.15 0.10 0.17 -0.55 8.42 7.98 1ogkB1 LYS 216 HA -0.33 0.19 0.73 -0.75 4.32 4.16 1ogkB1 LYS 216 HB2 0.11 0.10 -0.07 -0.04 1.87 1.96 1ogkB1 LYS 216 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 1ogkB1 LYS 216 HG2 0.07 -0.04 -0.14 -0.04 1.46 1.31 1ogkB1 LYS 216 HG3 0.13 -0.14 0.03 -0.04 1.46 1.44 1ogkB1 LYS 216 HD2 0.41 0.04 -0.05 -0.04 1.69 2.05 1ogkB1 LYS 216 HD3 0.20 0.07 -0.04 -0.04 1.68 1.87 1ogkB1 LYS 216 HE2 0.11 -0.01 -0.04 -0.04 2.99 3.01 1ogkB1 LYS 216 HE3 0.14 -0.10 -0.03 -0.04 2.99 2.96 1ogkB1 VAL 217 H -0.04 0.10 0.15 -0.55 8.24 7.90 1ogkB1 VAL 217 HA -0.01 0.24 0.80 -0.75 4.13 4.40 1ogkB1 VAL 217 HB -0.01 -0.03 -0.31 -0.04 2.12 1.73 1ogkB1 VAL 217 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 1ogkB1 VAL 217 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.89 1ogkB1 ARG 218 H -0.03 0.86 0.12 -0.55 8.46 8.85 1ogkB1 ARG 218 HA -0.04 0.08 0.69 -0.75 4.34 4.31 1ogkB1 ARG 218 HB2 -0.07 0.05 -0.21 -0.04 1.90 1.63 1ogkB1 ARG 218 HB3 -0.06 0.02 -0.04 -0.04 1.80 1.68 1ogkB1 ARG 218 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.54 1ogkB1 ARG 218 HG3 -0.05 0.09 0.06 -0.04 1.67 1.73 1ogkB1 ARG 218 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1ogkB1 ARG 218 HD3 -0.06 0.04 -0.09 -0.04 3.22 3.07 1ogkB1 GLU 219 H -0.03 0.18 0.03 -0.55 8.60 8.24 1ogkB1 GLU 219 HA -0.02 0.02 0.30 -0.75 4.29 3.84 1ogkB1 GLU 219 HB2 -0.02 0.02 0.17 -0.04 2.09 2.21 1ogkB1 GLU 219 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 1ogkB1 GLU 219 HG2 -0.03 -0.04 -0.36 -0.04 2.34 1.86 1ogkB1 GLU 219 HG3 -0.03 0.06 0.14 -0.04 2.34 2.48 1ogkB1 GLY 220 H -0.02 0.11 -0.34 -0.55 8.43 7.64 1ogkB1 GLY 220 HA2 -0.01 0.00 0.26 -0.51 4.01 3.75 1ogkB1 GLY 220 HA3 -0.01 0.18 0.44 -0.51 4.01 4.11 1ogkB1 VAL 221 H -0.02 0.51 -0.76 -0.55 8.24 7.42 1ogkB1 VAL 221 HA -0.00 0.05 0.29 -0.75 4.13 3.71 1ogkB1 VAL 221 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1ogkB1 VAL 221 HG13 -0.03 0.06 0.07 -0.04 0.97 1.03 1ogkB1 VAL 221 HG23 0.01 -0.03 -0.24 -0.04 0.95 0.65 1ogkB1 GLU 222 H 0.02 0.13 0.21 -0.55 8.60 8.41 1ogkB1 GLU 222 HA 0.03 0.17 0.60 -0.75 4.29 4.33 1ogkB1 GLU 222 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 1ogkB1 GLU 222 HB3 0.04 -0.12 0.04 -0.04 1.99 1.91 1ogkB1 GLU 222 HG2 0.06 -0.03 -0.01 -0.04 2.34 2.33 1ogkB1 GLU 222 HG3 0.05 0.05 -0.03 -0.04 2.34 2.36 1ogkB1 ASP 223 H 0.07 0.58 0.26 -0.55 8.40 8.76 1ogkB1 ASP 223 HA 0.23 0.16 0.45 -0.75 4.63 4.72 1ogkB1 ASP 223 HB2 0.12 -0.01 0.13 -0.04 2.71 2.90 1ogkB1 ASP 223 HB3 0.07 -0.10 0.06 -0.04 2.70 2.69 1ogkB1 ASN 224 H 0.05 0.12 -0.13 -0.55 8.53 8.03 1ogkB1 ASN 224 HA -0.01 0.06 0.30 -0.75 4.76 4.36 1ogkB1 ASN 224 HB2 0.03 -0.00 -0.07 -0.04 2.88 2.80 1ogkB1 ASN 224 HB3 -0.02 0.01 -0.06 -0.04 2.79 2.67 1ogkB1 ASN 224 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 1ogkB1 ASN 224 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1ogkB1 GLU 225 H 0.06 0.36 -0.27 -0.55 8.60 8.21 1ogkB1 GLU 225 HA 0.24 -0.01 0.33 -0.75 4.29 4.09 1ogkB1 GLU 225 HB2 0.06 0.29 0.11 -0.04 2.09 2.51 1ogkB1 GLU 225 HB3 0.08 0.01 -0.06 -0.04 1.99 1.98 1ogkB1 GLU 225 HG2 0.08 -0.02 0.02 -0.04 2.34 2.37 1ogkB1 GLU 225 HG3 0.09 -0.06 0.02 -0.04 2.34 2.35 1ogkB1 LEU 226 H 0.06 0.36 -0.21 -0.55 8.37 8.04 1ogkB1 LEU 226 HA 0.04 0.00 0.49 -0.75 4.35 4.12 1ogkB1 LEU 226 HB2 0.13 0.32 0.15 -0.04 1.64 2.19 1ogkB1 LEU 226 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 1ogkB1 LEU 226 HG -0.05 -0.04 0.03 -0.04 1.64 1.55 1ogkB1 LEU 226 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.79 1ogkB1 LEU 226 HD23 -0.27 0.01 -0.04 -0.04 0.89 0.55 1ogkB1 LEU 227 H -0.01 0.33 -0.26 -0.55 8.37 7.89 1ogkB1 LEU 227 HA -0.07 -0.01 0.15 -0.75 4.35 3.67 1ogkB1 LEU 227 HB2 -0.17 0.16 0.04 -0.04 1.64 1.63 1ogkB1 LEU 227 HB3 -0.17 -0.10 0.07 -0.04 1.64 1.39 1ogkB1 LEU 227 HG -0.04 0.03 0.06 -0.04 1.64 1.65 1ogkB1 LEU 227 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.70 1ogkB1 LEU 227 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 1ogkB1 HIS 228 H 0.03 0.49 -0.51 -0.55 8.41 7.88 1ogkB1 HIS 228 HA -0.03 0.03 0.49 -0.75 4.63 4.37 1ogkB1 HIS 228 HB2 0.05 0.09 0.16 -0.04 3.26 3.52 1ogkB1 HIS 228 HB3 0.13 -0.04 0.01 -0.04 3.20 3.26 1ogkB1 HIS 228 HD2 0.05 0.21 0.14 -0.04 6.97 7.32 1ogkB1 HIS 228 HE1 0.10 0.14 -0.03 -0.04 7.75 7.92 1ogkB1 GLU 229 H 0.09 0.32 0.12 -0.55 8.60 8.59 1ogkB1 GLU 229 HA 0.05 0.04 0.24 -0.75 4.29 3.87 1ogkB1 GLU 229 HB2 0.04 -0.01 0.13 -0.04 2.09 2.22 1ogkB1 GLU 229 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 1ogkB1 GLU 229 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1ogkB1 GLU 229 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1ogkB1 CYS 230 H -0.01 0.21 -0.36 -0.55 8.50 7.79 1ogkB1 CYS 230 HA -0.00 0.07 0.43 -0.75 4.58 4.33 1ogkB1 CYS 230 HB2 -0.08 0.06 -0.06 -0.04 2.97 2.85 1ogkB1 CYS 230 HB3 -0.06 -0.00 -0.13 -0.04 2.97 2.74 1ogkB1 VAL 231 H -0.17 0.38 -0.12 -0.55 8.24 7.78 1ogkB1 VAL 231 HA -0.07 0.03 0.31 -0.75 4.13 3.64 1ogkB1 VAL 231 HB -0.17 -0.12 -0.03 -0.04 2.12 1.76 1ogkB1 VAL 231 HG13 -0.47 0.08 -0.02 -0.04 0.97 0.51 1ogkB1 VAL 231 HG23 -0.40 0.03 -0.11 -0.04 0.95 0.42 1ogkB1 GLN 232 H -0.02 0.51 -0.16 -0.55 8.47 8.24 1ogkB1 GLN 232 HA 0.05 0.04 0.50 -0.75 4.36 4.20 1ogkB1 GLN 232 HB2 0.10 -0.08 0.08 -0.04 2.15 2.21 1ogkB1 GLN 232 HB3 0.06 0.09 0.05 -0.04 2.02 2.18 1ogkB1 GLN 232 HG2 0.06 -0.00 0.11 -0.04 2.40 2.52 1ogkB1 GLN 232 HG3 0.08 -0.06 0.02 -0.04 2.39 2.39 1ogkB1 GLN 232 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.89 1ogkB1 GLN 232 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1ogkB1 SER 233 H 0.01 0.35 -0.57 -0.55 8.46 7.70 1ogkB1 SER 233 HA 0.03 0.00 0.54 -0.75 4.49 4.30 1ogkB1 SER 233 HB2 0.03 -0.12 0.09 -0.04 3.95 3.90 1ogkB1 SER 233 HB3 0.02 0.11 0.17 -0.04 3.93 4.19 1ogkB1 VAL 234 H 0.03 0.44 -0.18 -0.55 8.24 7.99 1ogkB1 VAL 234 HA 0.04 0.13 0.85 -0.75 4.13 4.40 1ogkB1 VAL 234 HB 0.08 -0.18 0.11 -0.04 2.12 2.08 1ogkB1 VAL 234 HG13 0.06 0.03 -0.05 -0.04 0.97 0.96 1ogkB1 VAL 234 HG23 0.07 0.06 -0.13 -0.04 0.95 0.91 1ogkB1 SER 235 H 0.06 0.04 0.13 -0.55 8.46 8.14 1ogkB1 SER 235 HA 0.06 0.27 0.61 -0.75 4.49 4.68 1ogkB1 SER 235 HB2 0.04 0.17 0.09 -0.04 3.95 4.21 1ogkB1 SER 235 HB3 0.05 -0.09 0.11 -0.04 3.93 3.95 1ogkB1 VAL 236 H 0.06 0.21 0.18 -0.55 8.24 8.13 1ogkB1 VAL 236 HA 0.09 0.13 0.50 -0.75 4.13 4.09 1ogkB1 VAL 236 HB 0.04 0.06 -0.17 -0.04 2.12 2.01 1ogkB1 VAL 236 HG13 0.05 0.02 -0.05 -0.04 0.97 0.96 1ogkB1 VAL 236 HG23 0.05 0.02 0.10 -0.04 0.95 1.07 1ogkB1 GLU 237 H 0.04 0.11 0.05 -0.55 8.60 8.26 1ogkB1 GLU 237 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1ogkB1 GLU 237 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 1ogkB1 GLU 237 HB3 0.03 -0.01 0.14 -0.04 1.99 2.10 1ogkB1 GLU 237 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 1ogkB1 GLU 237 HG3 0.02 -0.00 -0.30 -0.04 2.34 2.02 1ogkB1 ASP 238 H 0.06 0.00 -0.55 -0.55 8.40 7.37 1ogkB1 ASP 238 HA 0.05 0.04 0.20 -0.75 4.63 4.17 1ogkB1 ASP 238 HB2 0.07 -0.00 0.06 -0.04 2.71 2.81 1ogkB1 ASP 238 HB3 0.09 0.07 -0.11 -0.04 2.70 2.70 1ogkB1 VAL 239 H 0.14 0.31 -0.29 -0.55 8.24 7.85 1ogkB1 VAL 239 HA 0.35 0.08 0.37 -0.75 4.13 4.18 1ogkB1 VAL 239 HB 0.64 -0.01 -0.01 -0.04 2.12 2.70 1ogkB1 VAL 239 HG13 0.25 0.04 -0.08 -0.04 0.97 1.14 1ogkB1 VAL 239 HG23 0.17 -0.03 -0.04 -0.04 0.95 1.00 1ogkB1 LEU 240 H 0.10 0.27 -0.53 -0.55 8.37 7.66 1ogkB1 LEU 240 HA 0.02 0.18 0.90 -0.75 4.35 4.70 1ogkB1 LEU 240 HB2 0.03 0.11 0.03 -0.04 1.64 1.77 1ogkB1 LEU 240 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.58 1ogkB1 LEU 240 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 1ogkB1 LEU 240 HD13 0.14 -0.03 -0.26 -0.04 0.93 0.74 1ogkB1 LEU 240 HD23 0.03 0.03 -0.09 -0.04 0.89 0.83 1ogkB1 ASN 241 H 0.03 0.23 -0.06 -0.55 8.53 8.18 1ogkB1 ASN 241 HA -0.04 0.07 0.54 -0.75 4.76 4.57 1ogkB1 ASN 241 HB2 0.01 0.17 0.15 -0.04 2.88 3.16 1ogkB1 ASN 241 HB3 0.03 -0.09 0.17 -0.04 2.79 2.85 1ogkB1 ASN 241 HD21 -0.01 0.04 0.04 -0.04 7.03 7.07 1ogkB1 ASN 241 HD22 -0.00 0.07 0.04 -0.04 7.74 7.81 1ogkB1 GLU 242 H -0.08 0.16 0.19 -0.55 8.60 8.32 1ogkB1 GLU 242 HA -0.33 0.13 0.28 -0.75 4.29 3.62 1ogkB1 GLU 242 HB2 -0.05 0.02 0.08 -0.04 2.09 2.09 1ogkB1 GLU 242 HB3 -0.08 0.05 0.18 -0.04 1.99 2.10 1ogkB1 GLU 242 HG2 -0.17 0.03 0.09 -0.04 2.34 2.25 1ogkB1 GLU 242 HG3 -0.08 0.02 0.14 -0.04 2.34 2.38 1ogkB1 GLY 243 H 0.03 -0.10 -0.54 -0.55 8.43 7.27 1ogkB1 GLY 243 HA2 0.02 0.28 0.83 -0.51 4.01 4.63 1ogkB1 GLY 243 HA3 0.00 -0.02 0.28 -0.51 4.01 3.76 1ogkB1 THR 244 H 0.00 0.08 0.07 -0.55 8.28 7.88 1ogkB1 THR 244 HA -0.04 0.08 0.52 -0.75 4.39 4.19 1ogkB1 THR 244 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 1ogkB1 THR 244 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 1ogkB1 TYR 245 H 0.17 0.36 -0.26 -0.55 8.29 8.01 1ogkB1 TYR 245 HA -0.18 0.11 0.16 -0.75 4.56 3.90 1ogkB1 TYR 245 HB2 -0.43 0.15 -0.12 -0.04 3.06 2.62 1ogkB1 TYR 245 HB3 -0.20 0.11 -0.13 -0.04 2.98 2.73 1ogkB1 TYR 245 HD2 -0.90 -0.01 -0.20 -0.04 7.15 6.01 1ogkB1 TYR 245 HE2 -0.43 0.09 -0.06 -0.04 6.85 6.41 1ogkB1 LEU 246 H -1.05 0.25 -0.19 -0.55 8.37 6.83 1ogkB1 LEU 246 HA -0.86 0.01 0.45 -0.75 4.35 3.19 1ogkB1 LEU 246 HB2 -0.84 0.03 0.07 -0.04 1.64 0.86 1ogkB1 LEU 246 HB3 -0.40 0.03 -0.03 -0.04 1.64 1.20 1ogkB1 LEU 246 HG -0.42 0.00 0.11 -0.04 1.64 1.30 1ogkB1 LEU 246 HD13 -1.20 -0.01 -0.07 -0.04 0.93 -0.39 1ogkB1 LEU 246 HD23 -0.29 -0.01 -0.01 -0.04 0.89 0.53 1ogkB1 LYS 247 H -0.22 1.07 -0.03 -0.55 8.42 8.68 1ogkB1 LYS 247 HA -0.09 0.11 0.67 -0.75 4.32 4.26 1ogkB1 LYS 247 HB2 -0.10 0.10 0.19 -0.04 1.87 2.03 1ogkB1 LYS 247 HB3 -0.05 -0.09 0.05 -0.04 1.79 1.67 1ogkB1 LYS 247 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.34 1ogkB1 LYS 247 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1ogkB1 LYS 247 HD2 -0.08 0.01 -0.00 -0.04 1.69 1.59 1ogkB1 LYS 247 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.56 1ogkB1 LYS 247 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 1ogkB1 LYS 247 HE3 -0.10 0.03 -0.04 -0.04 2.99 2.84 1ogkB1 ALA 248 H -0.03 0.25 -0.14 -0.55 8.40 7.94 1ogkB1 ALA 248 HA 0.08 0.06 0.46 -0.75 4.34 4.19 1ogkB1 ALA 248 HB3 0.13 0.03 -0.10 -0.04 1.41 1.43 1ogkB1 TRP 249 H 0.20 0.63 -0.08 -0.55 7.97 8.17 1ogkB1 TRP 249 HA 0.02 0.03 0.69 -0.75 4.62 4.62 1ogkB1 TRP 249 HB2 -0.05 0.11 0.05 -0.04 3.23 3.30 1ogkB1 TRP 249 HB3 -0.01 -0.02 -0.04 -0.04 3.23 3.13 1ogkB1 TRP 249 HD1 0.06 -0.16 -0.14 -0.04 7.22 6.94 1ogkB1 TRP 249 HE1 0.14 0.18 0.08 -0.04 10.20 10.56 1ogkB1 TRP 249 HE3 -0.06 0.03 -0.04 -0.04 7.59 7.48 1ogkB1 TRP 249 HZ2 0.14 -0.04 -0.03 -0.04 7.44 7.47 1ogkB1 TRP 249 HZ3 0.00 0.12 -0.17 -0.04 7.13 7.04 1ogkB1 TRP 249 HH2 0.11 0.06 -0.10 -0.04 7.19 7.22 1ogkB1 GLU 250 H 0.13 0.37 -0.35 -0.55 8.60 8.20 1ogkB1 GLU 250 HA 0.20 0.02 0.46 -0.75 4.29 4.22 1ogkB1 GLU 250 HB2 -0.00 0.27 0.21 -0.04 2.09 2.52 1ogkB1 GLU 250 HB3 -0.03 0.08 0.04 -0.04 1.99 2.03 1ogkB1 GLU 250 HG2 -0.10 -0.08 0.09 -0.04 2.34 2.21 1ogkB1 GLU 250 HG3 -0.10 0.05 0.04 -0.04 2.34 2.29 1ogkB1 LYS 251 H 0.11 0.09 -0.61 -0.55 8.42 7.46 1ogkB1 LYS 251 HA 0.07 0.06 0.42 -0.75 4.32 4.11 1ogkB1 LYS 251 HB2 0.08 -0.02 0.20 -0.04 1.87 2.08 1ogkB1 LYS 251 HB3 0.07 0.02 -0.03 -0.04 1.79 1.81 1ogkB1 LYS 251 HG2 0.03 0.02 -0.02 -0.04 1.46 1.44 1ogkB1 LYS 251 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 1ogkB1 LYS 251 HD2 0.05 0.01 -0.08 -0.04 1.69 1.63 1ogkB1 LYS 251 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 1ogkB1 LYS 251 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1ogkB1 LYS 251 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 1ogkB1 ILE 252 H 0.12 0.43 -0.11 -0.55 8.25 8.14 1ogkB1 ILE 252 HA 0.03 0.05 0.24 -0.75 4.18 3.75 1ogkB1 ILE 252 HB 0.03 0.05 0.14 -0.04 1.89 2.07 1ogkB1 ILE 252 HG12 0.01 0.01 -0.00 -0.04 1.49 1.47 1ogkB1 ILE 252 HG13 0.08 0.23 0.17 -0.04 1.21 1.65 1ogkB1 ILE 252 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.59 1ogkB1 ILE 252 HD13 -0.01 0.01 0.08 -0.04 0.88 0.92 1ogkB1 ALA 253 H 0.12 0.64 -0.14 -0.55 8.40 8.47 1ogkB1 ALA 253 HA -0.07 -0.02 0.34 -0.75 4.34 3.84 1ogkB1 ALA 253 HB3 0.28 0.04 0.02 -0.04 1.41 1.70 1ogkB1 CYS 254 H 0.19 0.40 -0.79 -0.55 8.50 7.75 1ogkB1 CYS 254 HA 0.47 -0.00 0.22 -0.75 4.58 4.51 1ogkB1 CYS 254 HB2 0.32 0.08 0.09 -0.04 2.97 3.42 1ogkB1 CYS 254 HB3 0.16 0.23 0.17 -0.04 2.97 3.49 1ogkB1 SER 255 H 0.09 0.50 -0.06 -0.55 8.46 8.45 1ogkB1 SER 255 HA 0.08 0.03 0.47 -0.75 4.49 4.32 1ogkB1 SER 255 HB2 0.04 0.13 0.15 -0.04 3.95 4.22 1ogkB1 SER 255 HB3 0.02 -0.07 -0.06 -0.04 3.93 3.77 1ogkB1 VAL 256 H -0.01 0.46 -0.23 -0.55 8.24 7.91 1ogkB1 VAL 256 HA 0.07 0.04 0.43 -0.75 4.13 3.91 1ogkB1 VAL 256 HB -0.22 0.15 0.08 -0.04 2.12 2.09 1ogkB1 VAL 256 HG13 -0.20 0.00 -0.20 -0.04 0.97 0.54 1ogkB1 VAL 256 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.82 1ogkB1 PHE 257 H 0.04 0.41 -0.14 -0.55 8.34 8.10 1ogkB1 PHE 257 HA 0.06 0.05 0.37 -0.75 4.62 4.35 1ogkB1 PHE 257 HB2 0.04 0.16 0.11 -0.04 3.15 3.42 1ogkB1 PHE 257 HB3 0.01 -0.03 -0.12 -0.04 3.06 2.88 1ogkB1 PHE 257 HD2 -0.07 0.00 -0.09 -0.04 7.28 7.07 1ogkB1 PHE 257 HE2 -0.25 -0.01 -0.05 -0.04 7.38 7.03 1ogkB1 PHE 257 HZ -0.24 -0.05 0.05 -0.04 7.32 7.04 1ogkB1 ASP 258 H 0.20 0.36 -0.33 -0.55 8.40 8.08 1ogkB1 ASP 258 HA 0.11 0.01 0.50 -0.75 4.63 4.49 1ogkB1 ASP 258 HB2 0.09 0.16 0.15 -0.04 2.71 3.07 1ogkB1 ASP 258 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.66 1ogkB1 ALA 259 H 0.11 0.36 -0.24 -0.55 8.40 8.09 1ogkB1 ALA 259 HA -0.04 0.01 0.44 -0.75 4.34 3.99 1ogkB1 ALA 259 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1ogkB1 PHE 260 H 0.36 0.33 -0.31 -0.55 8.34 8.16 1ogkB1 PHE 260 HA 0.04 0.09 0.41 -0.75 4.62 4.40 1ogkB1 PHE 260 HB2 0.08 0.01 0.04 -0.04 3.15 3.24 1ogkB1 PHE 260 HB3 0.08 -0.00 0.09 -0.04 3.06 3.19 1ogkB1 PHE 260 HD2 0.05 0.18 0.02 -0.04 7.28 7.49 1ogkB1 PHE 260 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1ogkB1 PHE 260 HZ 0.03 -0.06 0.01 -0.04 7.32 7.26 1ogkB1 GLY 261 H 0.10 0.19 -0.91 -0.55 8.43 7.26 1ogkB1 GLY 261 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 1ogkB1 GLY 261 HA3 0.05 -0.05 0.28 -0.51 4.01 3.78 1ogkB1 MET 262 H 0.09 0.19 0.04 -0.55 8.47 8.24 1ogkB1 MET 262 HA 0.05 0.26 0.74 -0.75 4.52 4.82 1ogkB1 MET 262 HB2 -0.02 -0.10 -0.06 -0.04 2.15 1.93 1ogkB1 MET 262 HB3 -0.06 -0.02 -0.05 -0.04 2.03 1.86 1ogkB1 MET 262 HG2 0.25 0.07 -0.52 -0.04 2.63 2.38 1ogkB1 MET 262 HG3 0.41 -0.12 -0.09 -0.04 2.56 2.71 1ogkB1 MET 262 HE3 0.08 -0.03 -0.04 -0.04 2.10 2.07 1ogkB1 PRO 263 HA -0.02 0.11 0.63 -0.51 4.44 4.65 1ogkB1 PRO 263 HB2 -0.02 -0.15 0.04 -0.04 2.28 2.10 1ogkB1 PRO 263 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1ogkB1 PRO 263 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1ogkB1 PRO 263 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 1ogkB1 PRO 263 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1ogkB1 PRO 263 HD3 0.02 0.33 0.29 -0.04 3.65 4.25 1ogkB1 GLU 264 H -0.03 0.19 0.17 -0.55 8.60 8.38 1ogkB1 GLU 264 HA -0.10 0.12 0.27 -0.75 4.29 3.83 1ogkB1 GLU 264 HB2 -0.00 0.02 0.17 -0.04 2.09 2.24 1ogkB1 GLU 264 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1ogkB1 GLU 264 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 1ogkB1 GLU 264 HG3 0.05 0.00 -0.01 -0.04 2.34 2.34 1ogkB1 GLU 265 H -0.04 0.08 -0.30 -0.55 8.60 7.79 1ogkB1 GLU 265 HA -0.01 0.09 0.39 -0.75 4.29 4.00 1ogkB1 GLU 265 HB2 0.00 0.07 -0.06 -0.04 2.09 2.06 1ogkB1 GLU 265 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1ogkB1 GLU 265 HG2 -0.02 -0.10 -0.05 -0.04 2.34 2.13 1ogkB1 GLU 265 HG3 -0.00 0.08 -0.02 -0.04 2.34 2.36 1ogkB1 GLU 266 H -0.09 0.33 -0.21 -0.55 8.60 8.08 1ogkB1 GLU 266 HA -0.00 0.13 0.72 -0.75 4.29 4.38 1ogkB1 GLU 266 HB2 -0.09 0.13 0.08 -0.04 2.09 2.17 1ogkB1 GLU 266 HB3 -0.03 0.02 0.07 -0.04 1.99 2.02 1ogkB1 GLU 266 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1ogkB1 GLU 266 HG3 -0.00 -0.12 -0.03 -0.04 2.34 2.15 1ogkB1 ARG 267 H -0.31 0.30 -0.36 -0.55 8.46 7.54 1ogkB1 ARG 267 HA -0.77 0.12 0.71 -0.75 4.34 3.66 1ogkB1 ARG 267 HB2 -0.54 0.18 0.01 -0.04 1.90 1.51 1ogkB1 ARG 267 HB3 -1.38 -0.06 0.06 -0.04 1.80 0.37 1ogkB1 ARG 267 HG2 -2.27 -0.01 -0.09 -0.04 1.67 -0.74 1ogkB1 ARG 267 HG3 -0.94 0.02 -0.20 -0.04 1.67 0.50 1ogkB1 ARG 267 HD2 -0.28 0.10 -0.49 -0.04 3.22 2.50 1ogkB1 ARG 267 HD3 -0.24 -0.03 -0.07 -0.04 3.22 2.83 1ogkB1 ARG 268 H -0.09 0.25 -0.34 -0.55 8.46 7.72 1ogkB1 ARG 268 HA 0.05 0.03 0.44 -0.75 4.34 4.11 1ogkB1 ARG 268 HB2 0.05 0.24 0.12 -0.04 1.90 2.27 1ogkB1 ARG 268 HB3 0.08 -0.00 -0.09 -0.04 1.80 1.76 1ogkB1 ARG 268 HG2 0.03 0.04 0.05 -0.04 1.67 1.75 1ogkB1 ARG 268 HG3 0.04 0.00 0.03 -0.04 1.67 1.70 1ogkB1 ARG 268 HD2 0.06 -0.00 0.01 -0.04 3.22 3.25 1ogkB1 ARG 268 HD3 0.10 -0.03 0.00 -0.04 3.22 3.24 1ogkB1 HIS 269 H 0.16 0.22 -0.23 -0.55 8.41 8.01 1ogkB1 HIS 269 HA 0.26 0.10 0.50 -0.75 4.63 4.73 1ogkB1 HIS 269 HB2 0.25 0.03 0.07 -0.04 3.26 3.57 1ogkB1 HIS 269 HB3 -0.12 0.03 0.03 -0.04 3.20 3.09 1ogkB1 HIS 269 HD2 -0.32 -0.04 -0.36 -0.04 6.97 6.21 1ogkB1 HIS 269 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1ogkB1 ALA 270 H 0.08 0.15 -0.28 -0.55 8.40 7.81 1ogkB1 ALA 270 HA 0.27 0.08 0.44 -0.75 4.34 4.38 1ogkB1 ALA 270 HB3 0.19 0.03 0.05 -0.04 1.41 1.63 1ogkB1 TYR 271 H 0.07 0.77 0.05 -0.55 8.29 8.63 1ogkB1 TYR 271 HA 0.13 0.05 0.44 -0.75 4.56 4.42 1ogkB1 TYR 271 HB2 0.05 0.05 0.05 -0.04 3.06 3.16 1ogkB1 TYR 271 HB3 0.04 -0.03 0.02 -0.04 2.98 2.97 1ogkB1 TYR 271 HD2 0.09 -0.02 -0.09 -0.04 7.15 7.09 1ogkB1 TYR 271 HE2 0.11 -0.01 -0.07 -0.04 6.85 6.83 1ogkB1 ASP 272 H 0.16 0.46 -0.38 -0.55 8.40 8.09 1ogkB1 ASP 272 HA 0.01 0.03 0.53 -0.75 4.63 4.45 1ogkB1 ASP 272 HB2 0.05 0.22 0.14 -0.04 2.71 3.08 1ogkB1 ASP 272 HB3 -0.12 -0.05 -0.00 -0.04 2.70 2.48 1ogkB1 TRP 273 H 0.27 0.37 -0.19 -0.55 7.97 7.87 1ogkB1 TRP 273 HA -0.03 0.10 0.68 -0.75 4.62 4.62 1ogkB1 TRP 273 HB2 0.02 0.10 0.15 -0.04 3.23 3.46 1ogkB1 TRP 273 HB3 0.08 -0.04 0.01 -0.04 3.23 3.25 1ogkB1 TRP 273 HD1 -0.82 0.26 0.07 -0.04 7.22 6.68 1ogkB1 TRP 273 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.08 1ogkB1 TRP 273 HE3 0.35 0.00 -0.06 -0.04 7.59 7.84 1ogkB1 TRP 273 HZ2 0.19 -0.01 -0.02 -0.04 7.44 7.56 1ogkB1 TRP 273 HZ3 0.19 0.04 0.01 -0.04 7.13 7.33 1ogkB1 TRP 273 HH2 0.14 -0.01 -0.05 -0.04 7.19 7.23 1ogkB1 LEU 274 H 0.22 0.37 -0.23 -0.55 8.37 8.18 1ogkB1 LEU 274 HA 0.12 0.05 0.41 -0.75 4.35 4.17 1ogkB1 LEU 274 HB2 0.21 0.12 0.12 -0.04 1.64 2.05 1ogkB1 LEU 274 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.66 1ogkB1 LEU 274 HG 0.25 0.03 -0.02 -0.04 1.64 1.86 1ogkB1 LEU 274 HD13 0.31 -0.02 -0.13 -0.04 0.93 1.05 1ogkB1 LEU 274 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.10 1ogkB1 LYS 275 H -0.00 0.15 -0.47 -0.55 8.42 7.54 1ogkB1 LYS 275 HA -0.09 0.09 0.63 -0.75 4.32 4.19 1ogkB1 LYS 275 HB2 -0.05 0.06 0.20 -0.04 1.87 2.03 1ogkB1 LYS 275 HB3 -0.08 -0.00 -0.01 -0.04 1.79 1.65 1ogkB1 LYS 275 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 1ogkB1 LYS 275 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.34 1ogkB1 LYS 275 HD2 -0.05 -0.03 -0.11 -0.04 1.69 1.46 1ogkB1 LYS 275 HD3 0.01 0.50 0.10 -0.04 1.68 2.25 1ogkB1 LYS 275 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1ogkB1 LYS 275 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1ogkB1 SER 276 H -0.17 0.38 -0.02 -0.55 8.46 8.10 1ogkB1 SER 276 HA -0.16 0.01 0.37 -0.75 4.49 3.96 1ogkB1 SER 276 HB2 -0.27 -0.06 0.13 -0.04 3.95 3.71 1ogkB1 SER 276 HB3 -0.36 0.17 0.21 -0.04 3.93 3.91 1ogkB1 ALA 277 H -0.19 0.06 -1.25 -0.55 8.40 6.48 1ogkB1 ALA 277 HA -0.54 0.03 0.26 -0.75 4.34 3.34 1ogkB1 ALA 277 HB3 -0.09 0.04 0.06 -0.04 1.41 1.39 1ogkB1 ALA 278 H -0.13 0.12 -0.87 -0.55 8.40 6.98 1ogkB1 ALA 278 HA -0.06 -0.01 0.49 -0.75 4.34 4.00 1ogkB1 ALA 278 HB3 -0.10 -0.05 0.01 -0.04 1.41 1.23