============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 9 0.900 -61.672 41.067 51.018 -99.200 -91.000 TYR 10 0.840 -57.050 47.939 53.293 -99.200 -91.000 HIS 15 0.900 -49.456 40.310 47.973 -99.200 -91.000 TYR 16 0.840 -54.434 38.973 45.057 -99.200 -91.000 PHE 23 1.000 -47.840 41.310 37.934 -99.200 -91.000 TYR 28 0.840 -42.614 42.777 34.608 -99.200 -91.000 TRP 31 1.040 -44.818 39.736 41.054 -99.200 -91.000 TRP6 31 1.020 -44.378 37.980 39.559 -99.200 -91.000 HIS 41 0.900 -47.065 24.317 39.428 -99.200 -91.000 TYR 42 0.840 -47.266 32.695 37.003 -99.200 -91.000 TRP 43 1.040 -50.804 24.258 35.977 -99.200 -91.000 TRP6 43 1.020 -52.322 23.114 37.366 -99.200 -91.000 TYR 47 0.840 -58.638 24.223 32.710 -99.200 -91.000 TYR 67 0.840 -47.067 32.158 31.701 -99.200 -91.000 PHE 71 1.000 -37.660 32.843 42.937 -99.200 -91.000 TYR 82 0.840 -35.945 43.655 34.657 -99.200 -91.000 TRP 87 1.040 -34.593 44.252 18.205 -99.200 -91.000 TRP6 87 1.020 -33.513 46.226 18.951 -99.200 -91.000 TYR 97 0.840 -51.938 43.046 34.969 -99.200 -91.000 PHE 98 1.000 -59.285 48.127 34.480 -99.200 -91.000 PHE 105 1.000 -63.369 31.193 50.565 -99.200 -91.000 TYR 121 0.840 -59.614 46.655 27.747 -99.200 -91.000 HIS 132 0.900 -55.341 38.055 26.624 -99.200 -91.000 PHE 147 1.000 -51.210 38.705 53.112 -99.200 -91.000 PHE 150 1.000 -48.235 28.295 49.671 -99.200 -91.000 TYR 167 0.840 -42.707 36.619 28.116 -99.200 -91.000 PHE 168 1.000 -51.308 38.639 29.928 -99.200 -91.000 PHE 169 1.000 -44.158 37.525 34.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbwB1 GLN 5 HA -0.06 -0.03 0.09 -0.75 4.36 3.60 2gbwB1 GLN 5 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2gbwB1 GLN 5 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 2gbwB1 GLN 5 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 2gbwB1 GLN 5 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 2gbwB1 GLN 5 HE21 -0.17 -0.00 -0.01 -0.04 6.97 6.75 2gbwB1 GLN 5 HE22 -0.10 -0.00 0.00 -0.04 7.69 7.55 2gbwB1 ILE 6 H 0.11 0.25 0.11 -0.55 8.25 8.17 2gbwB1 ILE 6 HA 0.11 0.12 0.37 -0.75 4.18 4.03 2gbwB1 ILE 6 HB 0.09 -0.09 0.25 -0.04 1.89 2.09 2gbwB1 ILE 6 HG12 0.06 0.08 0.11 -0.04 1.49 1.69 2gbwB1 ILE 6 HG13 0.05 -0.06 0.05 -0.04 1.21 1.20 2gbwB1 ILE 6 HG23 0.05 0.04 -0.05 -0.04 0.93 0.94 2gbwB1 ILE 6 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 2gbwB1 PRO 7 HA -0.20 0.19 0.78 -0.51 4.44 4.70 2gbwB1 PRO 7 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 2gbwB1 PRO 7 HB3 -0.18 0.01 0.18 -0.04 2.02 1.99 2gbwB1 PRO 7 HG2 0.07 -0.02 0.12 -0.04 2.03 2.16 2gbwB1 PRO 7 HG3 0.21 0.07 0.12 -0.04 2.03 2.38 2gbwB1 PRO 7 HD2 0.07 0.00 0.24 -0.04 3.68 3.95 2gbwB1 PRO 7 HD3 0.17 0.39 0.42 -0.04 3.65 4.59 2gbwB1 VAL 8 H -0.15 0.41 0.24 -0.55 8.24 8.19 2gbwB1 VAL 8 HA 0.01 0.06 0.40 -0.75 4.13 3.83 2gbwB1 VAL 8 HB 0.01 -0.12 0.03 -0.04 2.12 2.00 2gbwB1 VAL 8 HG13 -0.03 0.02 -0.30 -0.04 0.97 0.62 2gbwB1 VAL 8 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 2gbwB1 THR 9 H 0.03 0.06 0.16 -0.55 8.28 7.97 2gbwB1 THR 9 HA 0.01 0.25 0.61 -0.75 4.39 4.51 2gbwB1 THR 9 HB 0.02 0.06 0.18 -0.04 4.32 4.54 2gbwB1 THR 9 HG23 0.02 0.04 0.09 -0.04 1.22 1.34 2gbwB1 PRO 10 HA 0.05 0.12 0.49 -0.51 4.44 4.59 2gbwB1 PRO 10 HB2 0.02 0.00 0.07 -0.04 2.28 2.33 2gbwB1 PRO 10 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2gbwB1 PRO 10 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 2gbwB1 PRO 10 HG3 -0.02 0.11 0.11 -0.04 2.03 2.18 2gbwB1 PRO 10 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2gbwB1 PRO 10 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 2gbwB1 ASP 11 H 0.05 0.14 -0.14 -0.55 8.40 7.91 2gbwB1 ASP 11 HA 0.09 0.11 0.45 -0.75 4.63 4.53 2gbwB1 ASP 11 HB2 0.04 -0.03 0.07 -0.04 2.71 2.76 2gbwB1 ASP 11 HB3 0.05 0.06 0.00 -0.04 2.70 2.77 2gbwB1 VAL 12 H 0.08 0.07 -0.26 -0.55 8.24 7.57 2gbwB1 VAL 12 HA 0.12 0.11 0.42 -0.75 4.13 4.03 2gbwB1 VAL 12 HB 0.05 -0.02 0.08 -0.04 2.12 2.20 2gbwB1 VAL 12 HG13 0.06 0.02 -0.17 -0.04 0.97 0.84 2gbwB1 VAL 12 HG23 0.08 0.01 0.00 -0.04 0.95 0.99 2gbwB1 HIS 13 H 0.13 0.70 -0.14 -0.55 8.41 8.56 2gbwB1 HIS 13 HA -0.08 -0.01 0.40 -0.75 4.63 4.19 2gbwB1 HIS 13 HB2 -0.04 0.08 0.01 -0.04 3.26 3.28 2gbwB1 HIS 13 HB3 0.02 0.14 0.12 -0.04 3.20 3.43 2gbwB1 HIS 13 HD2 0.02 0.01 -0.32 -0.04 6.97 6.63 2gbwB1 HIS 13 HE1 -0.03 0.43 0.06 -0.04 7.75 8.16 2gbwB1 TYR 14 H 0.26 0.60 -0.18 -0.55 8.29 8.42 2gbwB1 TYR 14 HA 0.07 0.00 0.42 -0.75 4.56 4.30 2gbwB1 TYR 14 HB2 0.07 0.02 0.12 -0.04 3.06 3.22 2gbwB1 TYR 14 HB3 0.05 0.14 0.16 -0.04 2.98 3.28 2gbwB1 TYR 14 HD2 0.05 0.03 -0.13 -0.04 7.15 7.05 2gbwB1 TYR 14 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2gbwB1 ASP 15 H 0.17 0.44 -0.23 -0.55 8.40 8.23 2gbwB1 ASP 15 HA 0.12 0.00 0.32 -0.75 4.63 4.32 2gbwB1 ASP 15 HB2 0.22 0.10 0.18 -0.04 2.71 3.17 2gbwB1 ASP 15 HB3 0.39 -0.01 0.02 -0.04 2.70 3.05 2gbwB1 ILE 16 H -0.20 0.50 -0.24 -0.55 8.25 7.76 2gbwB1 ILE 16 HA -0.67 0.01 0.41 -0.75 4.18 3.19 2gbwB1 ILE 16 HB -0.46 0.13 0.10 -0.04 1.89 1.61 2gbwB1 ILE 16 HG12 -1.10 -0.04 -0.10 -0.04 1.49 0.21 2gbwB1 ILE 16 HG13 -0.53 0.09 -0.05 -0.04 1.21 0.68 2gbwB1 ILE 16 HG23 -0.68 -0.02 -0.20 -0.04 0.93 -0.01 2gbwB1 ILE 16 HD13 -0.28 -0.02 -0.17 -0.04 0.88 0.37 2gbwB1 GLU 17 H -0.37 0.59 -0.05 -0.55 8.60 8.22 2gbwB1 GLU 17 HA -0.13 -0.02 0.48 -0.75 4.29 3.86 2gbwB1 GLU 17 HB2 -0.31 0.14 0.18 -0.04 2.09 2.06 2gbwB1 GLU 17 HB3 -0.15 -0.04 -0.01 -0.04 1.99 1.74 2gbwB1 GLU 17 HG2 -0.34 -0.06 0.01 -0.04 2.34 1.91 2gbwB1 GLU 17 HG3 -0.35 0.06 -0.01 -0.04 2.34 2.00 2gbwB1 ALA 18 H -0.35 0.67 -0.12 -0.55 8.40 8.05 2gbwB1 ALA 18 HA -0.16 0.00 0.53 -0.75 4.34 3.96 2gbwB1 ALA 18 HB3 -0.22 0.03 0.08 -0.04 1.41 1.26 2gbwB1 HIS 19 H 0.03 0.59 -0.10 -0.55 8.41 8.38 2gbwB1 HIS 19 HA 0.03 0.01 0.51 -0.75 4.63 4.42 2gbwB1 HIS 19 HB2 0.17 0.02 0.14 -0.04 3.26 3.54 2gbwB1 HIS 19 HB3 -0.26 0.15 0.20 -0.04 3.20 3.25 2gbwB1 HIS 19 HD2 -0.14 0.00 -0.23 -0.04 6.97 6.56 2gbwB1 HIS 19 HE1 0.12 0.16 0.06 -0.04 7.75 8.05 2gbwB1 TYR 20 H -0.02 0.62 -0.09 -0.55 8.29 8.25 2gbwB1 TYR 20 HA -0.11 -0.01 0.44 -0.75 4.56 4.12 2gbwB1 TYR 20 HB2 -0.07 0.13 0.16 -0.04 3.06 3.24 2gbwB1 TYR 20 HB3 -0.06 -0.05 -0.04 -0.04 2.98 2.79 2gbwB1 TYR 20 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.01 2gbwB1 TYR 20 HE2 0.04 0.01 -0.16 -0.04 6.85 6.70 2gbwB1 ARG 21 H -0.01 0.67 -0.13 -0.55 8.46 8.44 2gbwB1 ARG 21 HA -0.06 -0.01 0.48 -0.75 4.34 4.00 2gbwB1 ARG 21 HB2 -0.06 0.11 0.21 -0.04 1.90 2.12 2gbwB1 ARG 21 HB3 -0.05 -0.05 0.06 -0.04 1.80 1.71 2gbwB1 ARG 21 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.61 2gbwB1 ARG 21 HG3 -0.04 0.18 0.07 -0.04 1.67 1.84 2gbwB1 ARG 21 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.14 2gbwB1 ARG 21 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.13 2gbwB1 ALA 22 H -0.09 0.55 -0.19 -0.55 8.40 8.12 2gbwB1 ALA 22 HA -0.09 0.00 0.41 -0.75 4.34 3.91 2gbwB1 ALA 22 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 2gbwB1 GLU 23 H -0.21 0.55 -0.16 -0.55 8.60 8.23 2gbwB1 GLU 23 HA -0.30 -0.02 0.44 -0.75 4.29 3.66 2gbwB1 GLU 23 HB2 -0.22 0.08 0.09 -0.04 2.09 1.99 2gbwB1 GLU 23 HB3 -0.19 0.16 0.18 -0.04 1.99 2.10 2gbwB1 GLU 23 HG2 -0.76 -0.02 -0.27 -0.04 2.34 1.25 2gbwB1 GLU 23 HG3 -0.41 -0.06 -0.06 -0.04 2.34 1.77 2gbwB1 VAL 24 H -0.28 0.68 -0.04 -0.55 8.24 8.05 2gbwB1 VAL 24 HA -0.50 -0.03 0.42 -0.75 4.13 3.26 2gbwB1 VAL 24 HB -0.16 0.17 0.18 -0.04 2.12 2.28 2gbwB1 VAL 24 HG13 -0.08 0.00 -0.07 -0.04 0.97 0.79 2gbwB1 VAL 24 HG23 -0.22 0.01 0.01 -0.04 0.95 0.71 2gbwB1 ARG 25 H -0.18 0.50 -0.30 -0.55 8.46 7.93 2gbwB1 ARG 25 HA -0.08 0.03 0.39 -0.75 4.34 3.92 2gbwB1 ARG 25 HB2 -0.08 0.10 0.13 -0.04 1.90 2.01 2gbwB1 ARG 25 HB3 -0.09 0.10 0.09 -0.04 1.80 1.86 2gbwB1 ARG 25 HG2 -0.05 -0.04 -0.04 -0.04 1.67 1.50 2gbwB1 ARG 25 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2gbwB1 ARG 25 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2gbwB1 ARG 25 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2gbwB1 MET 26 H -0.24 0.53 -0.16 -0.55 8.47 8.05 2gbwB1 MET 26 HA -0.11 0.00 0.46 -0.75 4.52 4.12 2gbwB1 MET 26 HB2 -0.36 0.00 0.18 -0.04 2.15 1.93 2gbwB1 MET 26 HB3 -0.06 0.00 0.03 -0.04 2.03 1.96 2gbwB1 MET 26 HG2 -0.11 0.00 0.11 -0.04 2.63 2.59 2gbwB1 MET 26 HG3 -0.01 0.00 -0.04 -0.04 2.56 2.47 2gbwB1 MET 26 HE3 -0.04 0.01 -0.09 -0.04 2.10 1.94 2gbwB1 PHE 27 H -0.44 0.56 -0.14 -0.55 8.34 7.77 2gbwB1 PHE 27 HA -0.15 -0.03 0.22 -0.75 4.62 3.90 2gbwB1 PHE 27 HB2 -0.34 0.14 0.12 -0.04 3.15 3.03 2gbwB1 PHE 27 HB3 0.11 -0.00 -0.06 -0.04 3.06 3.06 2gbwB1 PHE 27 HD2 -0.67 -0.04 -0.15 -0.04 7.28 6.37 2gbwB1 PHE 27 HE2 -1.55 -0.08 -0.21 -0.04 7.38 5.50 2gbwB1 PHE 27 HZ -0.67 0.06 -0.21 -0.04 7.32 6.46 2gbwB1 GLN 28 H 0.04 0.55 -0.08 -0.55 8.47 8.43 2gbwB1 GLN 28 HA 0.14 0.07 0.43 -0.75 4.36 4.25 2gbwB1 GLN 28 HB2 0.01 0.02 0.15 -0.04 2.15 2.30 2gbwB1 GLN 28 HB3 0.04 -0.01 0.17 -0.04 2.02 2.17 2gbwB1 GLN 28 HG2 0.18 0.22 0.09 -0.04 2.40 2.84 2gbwB1 GLN 28 HG3 0.22 0.04 0.08 -0.04 2.39 2.69 2gbwB1 GLN 28 HE21 -0.06 -0.04 0.04 -0.04 6.97 6.88 2gbwB1 GLN 28 HE22 -0.01 0.05 0.05 -0.04 7.69 7.74 2gbwB1 THR 29 H -0.05 0.26 -0.39 -0.55 8.28 7.54 2gbwB1 THR 29 HA -0.03 0.21 0.84 -0.75 4.39 4.65 2gbwB1 THR 29 HB -0.04 -0.05 0.17 -0.04 4.32 4.36 2gbwB1 THR 29 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.13 2gbwB1 GLY 30 H -0.19 0.33 -0.21 -0.55 8.43 7.82 2gbwB1 GLY 30 HA2 -0.67 0.04 0.35 -0.51 4.01 3.23 2gbwB1 GLY 30 HA3 -0.17 0.11 0.45 -0.51 4.01 3.89 2gbwB1 GLN 31 H -0.23 0.44 -0.10 -0.55 8.47 8.04 2gbwB1 GLN 31 HA 0.04 0.14 0.70 -0.75 4.36 4.49 2gbwB1 GLN 31 HB2 -0.04 -0.05 0.20 -0.04 2.15 2.23 2gbwB1 GLN 31 HB3 0.04 -0.13 0.15 -0.04 2.02 2.04 2gbwB1 GLN 31 HG2 0.00 0.05 -0.04 -0.04 2.40 2.37 2gbwB1 GLN 31 HG3 -0.05 0.12 -0.12 -0.04 2.39 2.30 2gbwB1 GLN 31 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2gbwB1 GLN 31 HE22 -0.04 0.08 -0.03 -0.04 7.69 7.66 2gbwB1 TYR 32 H 0.12 0.53 -0.23 -0.55 8.29 8.15 2gbwB1 TYR 32 HA 0.32 0.05 0.11 -0.75 4.56 4.29 2gbwB1 TYR 32 HB2 0.52 0.09 0.04 -0.04 3.06 3.67 2gbwB1 TYR 32 HB3 0.32 -0.02 -0.01 -0.04 2.98 3.22 2gbwB1 TYR 32 HD2 0.12 0.02 -0.05 -0.04 7.15 7.19 2gbwB1 TYR 32 HE2 0.11 0.02 0.02 -0.04 6.85 6.95 2gbwB1 ARG 33 H 0.33 0.18 -0.09 -0.55 8.46 8.33 2gbwB1 ARG 33 HA 0.08 0.10 0.47 -0.75 4.34 4.23 2gbwB1 ARG 33 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 2gbwB1 ARG 33 HB3 -0.02 0.04 -0.05 -0.04 1.80 1.72 2gbwB1 ARG 33 HG2 -0.21 0.02 -0.01 -0.04 1.67 1.43 2gbwB1 ARG 33 HG3 -0.49 -0.00 -0.02 -0.04 1.67 1.12 2gbwB1 ARG 33 HD2 -0.54 0.04 0.01 -0.04 3.22 2.69 2gbwB1 ARG 33 HD3 -0.18 -0.00 -0.02 -0.04 3.22 2.98 2gbwB1 GLU 34 H 0.13 0.12 -0.20 -0.55 8.60 8.10 2gbwB1 GLU 34 HA 0.06 0.05 0.49 -0.75 4.29 4.14 2gbwB1 GLU 34 HB2 0.09 0.14 0.08 -0.04 2.09 2.36 2gbwB1 GLU 34 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 2gbwB1 GLU 34 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 2gbwB1 GLU 34 HG3 0.05 -0.01 0.01 -0.04 2.34 2.34 2gbwB1 TRP 35 H 0.31 0.43 -0.25 -0.55 7.97 7.92 2gbwB1 TRP 35 HA -0.02 0.01 0.45 -0.75 4.62 4.31 2gbwB1 TRP 35 HB2 -0.01 0.00 0.00 -0.04 3.23 3.18 2gbwB1 TRP 35 HB3 0.11 0.14 0.10 -0.04 3.23 3.54 2gbwB1 TRP 35 HD1 -0.18 -0.02 -0.03 -0.04 7.22 6.95 2gbwB1 TRP 35 HE1 0.08 0.00 -0.13 -0.04 10.20 10.11 2gbwB1 TRP 35 HE3 -0.11 0.11 -0.05 -0.04 7.59 7.50 2gbwB1 TRP 35 HZ2 0.27 0.06 -0.14 -0.04 7.44 7.58 2gbwB1 TRP 35 HZ3 -1.00 0.00 -0.11 -0.04 7.13 5.98 2gbwB1 TRP 35 HH2 -0.43 -0.01 -0.12 -0.04 7.19 6.58 2gbwB1 LEU 36 H 0.20 0.62 -0.06 -0.55 8.37 8.58 2gbwB1 LEU 36 HA -0.65 -0.01 0.35 -0.75 4.35 3.28 2gbwB1 LEU 36 HB2 -0.03 0.10 0.13 -0.04 1.64 1.80 2gbwB1 LEU 36 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 2gbwB1 LEU 36 HG -0.53 0.01 -0.08 -0.04 1.64 0.99 2gbwB1 LEU 36 HD13 -0.59 -0.01 -0.07 -0.04 0.93 0.21 2gbwB1 LEU 36 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 2gbwB1 GLN 37 H 0.01 0.45 -0.26 -0.55 8.47 8.13 2gbwB1 GLN 37 HA 0.07 0.04 0.47 -0.75 4.36 4.19 2gbwB1 GLN 37 HB2 0.03 0.01 0.17 -0.04 2.15 2.31 2gbwB1 GLN 37 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 2gbwB1 GLN 37 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 2gbwB1 GLN 37 HG3 0.03 0.44 0.08 -0.04 2.39 2.90 2gbwB1 GLN 37 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2gbwB1 GLN 37 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.54 2gbwB1 GLY 38 H -0.00 0.54 0.02 -0.55 8.43 8.44 2gbwB1 GLY 38 HA2 0.00 0.07 0.40 -0.51 4.01 3.97 2gbwB1 GLY 38 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2gbwB1 MET 39 H -0.14 0.58 0.01 -0.55 8.47 8.37 2gbwB1 MET 39 HA 0.13 0.00 1.08 -0.75 4.52 4.97 2gbwB1 MET 39 HB2 -0.19 0.00 0.06 -0.04 2.15 1.98 2gbwB1 MET 39 HB3 0.15 0.00 0.12 -0.04 2.03 2.26 2gbwB1 MET 39 HG2 0.07 0.00 -0.17 -0.04 2.63 2.49 2gbwB1 MET 39 HG3 0.05 0.00 -0.16 -0.04 2.56 2.41 2gbwB1 MET 39 HE3 0.19 -0.02 -0.02 -0.04 2.10 2.21 2gbwB1 VAL 40 H -0.18 0.37 -0.08 -0.55 8.24 7.79 2gbwB1 VAL 40 HA -0.06 0.06 1.01 -0.75 4.13 4.40 2gbwB1 VAL 40 HB -0.33 0.18 0.15 -0.04 2.12 2.07 2gbwB1 VAL 40 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.83 2gbwB1 VAL 40 HG23 -1.31 -0.01 -0.23 -0.04 0.95 -0.64 2gbwB1 ALA 41 H 0.08 0.67 0.21 -0.55 8.40 8.81 2gbwB1 ALA 41 HA -0.03 0.11 0.52 -0.75 4.34 4.19 2gbwB1 ALA 41 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.40 2gbwB1 GLU 42 H -0.17 0.16 0.17 -0.55 8.60 8.21 2gbwB1 GLU 42 HA -0.68 0.12 0.44 -0.75 4.29 3.41 2gbwB1 GLU 42 HB2 -0.23 -0.01 0.13 -0.04 2.09 1.94 2gbwB1 GLU 42 HB3 -0.34 -0.01 0.11 -0.04 1.99 1.71 2gbwB1 GLU 42 HG2 -1.18 0.05 0.04 -0.04 2.34 1.21 2gbwB1 GLU 42 HG3 -0.38 0.05 0.09 -0.04 2.34 2.06 2gbwB1 ASP 43 H -0.01 0.05 -0.27 -0.55 8.40 7.62 2gbwB1 ASP 43 HA 0.04 0.16 0.83 -0.75 4.63 4.90 2gbwB1 ASP 43 HB2 0.05 0.04 0.17 -0.04 2.71 2.93 2gbwB1 ASP 43 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 2gbwB1 ILE 44 H 0.15 0.24 -0.48 -0.55 8.25 7.61 2gbwB1 ILE 44 HA 0.22 0.16 0.32 -0.75 4.18 4.12 2gbwB1 ILE 44 HB 0.18 0.20 0.08 -0.04 1.89 2.31 2gbwB1 ILE 44 HG12 0.20 -0.04 -0.21 -0.04 1.49 1.39 2gbwB1 ILE 44 HG13 0.25 -0.05 -0.51 -0.04 1.21 0.87 2gbwB1 ILE 44 HG23 0.25 -0.04 -0.15 -0.04 0.93 0.95 2gbwB1 ILE 44 HD13 0.18 0.03 -0.43 -0.04 0.88 0.62 2gbwB1 HIS 45 H 0.24 0.38 0.22 -0.55 8.41 8.71 2gbwB1 HIS 45 HA 0.14 0.29 0.55 -0.75 4.63 4.85 2gbwB1 HIS 45 HB2 0.06 0.06 0.13 -0.04 3.26 3.48 2gbwB1 HIS 45 HB3 0.09 -0.06 0.22 -0.04 3.20 3.40 2gbwB1 HIS 45 HD2 0.06 0.11 -0.15 -0.04 6.97 6.95 2gbwB1 HIS 45 HE1 -1.07 -0.02 -0.06 -0.04 7.75 6.56 2gbwB1 TYR 46 H 0.23 0.60 0.13 -0.55 8.29 8.70 2gbwB1 TYR 46 HA 0.03 0.18 0.81 -0.75 4.56 4.82 2gbwB1 TYR 46 HB2 0.11 -0.02 -0.15 -0.04 3.06 2.96 2gbwB1 TYR 46 HB3 0.12 -0.06 0.09 -0.04 2.98 3.09 2gbwB1 TYR 46 HD2 0.12 -0.04 -0.24 -0.04 7.15 6.95 2gbwB1 TYR 46 HE2 -0.37 0.10 -0.11 -0.04 6.85 6.42 2gbwB1 TRP 47 H -0.15 0.66 0.31 -0.55 7.97 8.25 2gbwB1 TRP 47 HA -0.06 0.26 0.75 -0.75 4.62 4.82 2gbwB1 TRP 47 HB2 -0.86 -0.06 -0.28 -0.04 3.23 1.99 2gbwB1 TRP 47 HB3 -0.28 0.04 0.12 -0.04 3.23 3.07 2gbwB1 TRP 47 HD1 0.02 0.26 0.09 -0.04 7.22 7.55 2gbwB1 TRP 47 HE1 -0.01 0.09 -0.20 -0.04 10.20 10.04 2gbwB1 TRP 47 HE3 0.01 -0.02 -0.06 -0.04 7.59 7.48 2gbwB1 TRP 47 HZ2 -0.03 0.03 -0.62 -0.04 7.44 6.79 2gbwB1 TRP 47 HZ3 0.06 -0.02 -0.04 -0.04 7.13 7.08 2gbwB1 TRP 47 HH2 0.03 0.15 -0.02 -0.04 7.19 7.30 2gbwB1 MET 48 H 0.25 0.59 0.24 -0.55 8.47 9.00 2gbwB1 MET 48 HA -0.27 0.34 0.98 -0.75 4.52 4.82 2gbwB1 MET 48 HB2 -0.06 -0.02 0.02 -0.04 2.15 2.05 2gbwB1 MET 48 HB3 0.21 -0.28 0.26 -0.04 2.03 2.19 2gbwB1 MET 48 HG2 -0.01 0.07 -0.03 -0.04 2.63 2.62 2gbwB1 MET 48 HG3 -0.07 0.11 0.03 -0.04 2.56 2.58 2gbwB1 MET 48 HE3 -0.23 -0.00 -0.08 -0.04 2.10 1.74 2gbwB1 PRO 49 HA -0.02 0.11 0.51 -0.51 4.44 4.53 2gbwB1 PRO 49 HB2 -0.89 0.00 -0.21 -0.04 2.28 1.14 2gbwB1 PRO 49 HB3 -0.30 0.08 -0.02 -0.04 2.02 1.75 2gbwB1 PRO 49 HG2 -0.60 0.01 -0.01 -0.04 2.03 1.40 2gbwB1 PRO 49 HG3 -1.77 0.05 -0.06 -0.04 2.03 0.21 2gbwB1 PRO 49 HD2 -0.48 0.34 0.23 -0.04 3.68 3.73 2gbwB1 PRO 49 HD3 -1.42 0.08 -0.19 -0.04 3.65 2.08 2gbwB1 ILE 50 H -0.07 0.48 0.20 -0.55 8.25 8.31 2gbwB1 ILE 50 HA -0.02 0.12 0.81 -0.75 4.18 4.34 2gbwB1 ILE 50 HB -0.02 0.02 0.07 -0.04 1.89 1.92 2gbwB1 ILE 50 HG12 0.00 0.05 -0.03 -0.04 1.49 1.47 2gbwB1 ILE 50 HG13 0.00 -0.09 -0.15 -0.04 1.21 0.93 2gbwB1 ILE 50 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 2gbwB1 ILE 50 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 2gbwB1 TYR 51 H 0.13 0.23 0.07 -0.55 8.29 8.17 2gbwB1 TYR 51 HA -0.00 0.12 0.84 -0.75 4.56 4.77 2gbwB1 TYR 51 HB2 -0.03 0.01 0.10 -0.04 3.06 3.10 2gbwB1 TYR 51 HB3 -0.02 0.08 -0.06 -0.04 2.98 2.93 2gbwB1 TYR 51 HD2 -0.06 0.03 0.00 -0.04 7.15 7.09 2gbwB1 TYR 51 HE2 -0.14 -0.00 -0.00 -0.04 6.85 6.67 2gbwB1 GLU 52 H 0.08 0.15 0.09 -0.55 8.60 8.38 2gbwB1 GLU 52 HA 0.05 0.13 0.68 -0.75 4.29 4.39 2gbwB1 GLU 52 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 2gbwB1 GLU 52 HB3 0.03 0.01 -0.02 -0.04 1.99 1.96 2gbwB1 GLU 52 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 2gbwB1 GLU 52 HG3 0.04 0.03 -0.35 -0.04 2.34 2.01 2gbwB1 GLN 53 H 0.03 0.10 0.13 -0.55 8.47 8.19 2gbwB1 GLN 53 HA 0.03 0.14 0.76 -0.75 4.36 4.53 2gbwB1 GLN 53 HB2 0.02 -0.04 0.17 -0.04 2.15 2.25 2gbwB1 GLN 53 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2gbwB1 GLN 53 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 2gbwB1 GLN 53 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2gbwB1 GLN 53 HE21 -0.00 0.04 0.02 -0.04 6.97 6.98 2gbwB1 GLN 53 HE22 0.00 -0.06 0.03 -0.04 7.69 7.62 2gbwB1 ARG 54 H 0.02 0.30 0.15 -0.55 8.46 8.37 2gbwB1 ARG 54 HA 0.02 0.13 0.93 -0.75 4.34 4.66 2gbwB1 ARG 54 HB2 0.03 0.05 -0.05 -0.04 1.90 1.89 2gbwB1 ARG 54 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 2gbwB1 ARG 54 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.49 2gbwB1 ARG 54 HG3 0.04 -0.00 -0.51 -0.04 1.67 1.16 2gbwB1 ARG 54 HD2 0.05 0.06 -0.11 -0.04 3.22 3.18 2gbwB1 ARG 54 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 2gbwB1 LEU 55 H 0.01 0.11 0.12 -0.55 8.37 8.06 2gbwB1 LEU 55 HA 0.01 0.08 0.52 -0.75 4.35 4.20 2gbwB1 LEU 55 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 2gbwB1 LEU 55 HB3 0.01 -0.07 0.09 -0.04 1.64 1.62 2gbwB1 LEU 55 HG 0.01 0.02 0.07 -0.04 1.64 1.69 2gbwB1 LEU 55 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2gbwB1 LEU 55 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2gbwB1 THR 56 H 0.00 0.12 0.19 -0.55 8.28 8.05 2gbwB1 THR 56 HA 0.01 0.17 0.47 -0.75 4.39 4.28 2gbwB1 THR 56 HB 0.00 -0.07 0.10 -0.04 4.32 4.32 2gbwB1 THR 56 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2gbwB1 ARG 57 H 0.01 -0.03 -0.27 -0.55 8.46 7.61 2gbwB1 ARG 57 HA 0.01 0.12 0.29 -0.75 4.34 4.00 2gbwB1 ARG 57 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 2gbwB1 ARG 57 HB3 0.01 -0.03 0.05 -0.04 1.80 1.78 2gbwB1 ARG 57 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.53 2gbwB1 ARG 57 HG3 0.01 0.05 -0.26 -0.04 1.67 1.43 2gbwB1 ARG 57 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 2gbwB1 ARG 57 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2gbwB1 ASP 58 H 0.01 0.28 -0.47 -0.55 8.40 7.67 2gbwB1 ASP 58 HA 0.01 -0.06 0.47 -0.75 4.63 4.30 2gbwB1 ASP 58 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 2gbwB1 ASP 58 HB3 0.02 0.15 0.03 -0.04 2.70 2.86 2gbwB1 ARG 59 H 0.01 0.05 0.19 -0.55 8.46 8.15 2gbwB1 ARG 59 HA 0.02 0.28 0.74 -0.75 4.34 4.62 2gbwB1 ARG 59 HB2 0.01 -0.06 0.08 -0.04 1.90 1.89 2gbwB1 ARG 59 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 2gbwB1 ARG 59 HG2 0.01 0.06 -0.12 -0.04 1.67 1.58 2gbwB1 ARG 59 HG3 0.01 0.14 0.02 -0.04 1.67 1.79 2gbwB1 ARG 59 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 2gbwB1 ARG 59 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 2gbwB1 ARG 60 H 0.02 -0.05 -0.19 -0.55 8.46 7.69 2gbwB1 ARG 60 HA 0.02 0.04 0.35 -0.75 4.34 4.00 2gbwB1 ARG 60 HB2 0.03 -0.03 -0.00 -0.04 1.90 1.85 2gbwB1 ARG 60 HB3 0.03 0.14 0.02 -0.04 1.80 1.94 2gbwB1 ARG 60 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 2gbwB1 ARG 60 HG3 0.02 -0.13 0.05 -0.04 1.67 1.56 2gbwB1 ARG 60 HD2 0.02 0.06 -0.00 -0.04 3.22 3.25 2gbwB1 ARG 60 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2gbwB1 PRO 61 HA 0.04 0.09 0.47 -0.51 4.44 4.53 2gbwB1 PRO 61 HB2 0.05 0.11 0.04 -0.04 2.28 2.44 2gbwB1 PRO 61 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2gbwB1 PRO 61 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 2gbwB1 PRO 61 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 2gbwB1 PRO 61 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 2gbwB1 PRO 61 HD3 0.02 0.11 0.20 -0.04 3.65 3.94 2gbwB1 ASP 62 H 0.07 0.04 0.12 -0.55 8.40 8.09 2gbwB1 ASP 62 HA 0.10 0.10 0.47 -0.75 4.63 4.54 2gbwB1 ASP 62 HB2 0.11 -0.07 0.07 -0.04 2.71 2.78 2gbwB1 ASP 62 HB3 0.16 0.11 0.02 -0.04 2.70 2.95 2gbwB1 PRO 63 HA 0.06 -0.01 0.52 -0.51 4.44 4.51 2gbwB1 PRO 63 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 2gbwB1 PRO 63 HB3 -0.06 0.07 0.13 -0.04 2.02 2.11 2gbwB1 PRO 63 HG2 -0.89 -0.02 0.00 -0.04 2.03 1.09 2gbwB1 PRO 63 HG3 -0.53 0.15 0.03 -0.04 2.03 1.64 2gbwB1 PRO 63 HD2 0.10 0.05 0.19 -0.04 3.68 3.98 2gbwB1 PRO 63 HD3 0.00 0.13 0.18 -0.04 3.65 3.93 2gbwB1 THR 64 H 0.12 0.08 0.20 -0.55 8.28 8.12 2gbwB1 THR 64 HA 0.27 0.25 0.78 -0.75 4.39 4.92 2gbwB1 THR 64 HB -0.04 0.03 0.15 -0.04 4.32 4.42 2gbwB1 THR 64 HG23 0.07 0.06 -0.05 -0.04 1.22 1.25 2gbwB1 PRO 65 HA -0.56 0.17 0.45 -0.51 4.44 3.99 2gbwB1 PRO 65 HB2 -0.41 0.01 0.03 -0.04 2.28 1.86 2gbwB1 PRO 65 HB3 -0.62 0.04 0.08 -0.04 2.02 1.48 2gbwB1 PRO 65 HG2 -0.63 0.04 0.04 -0.04 2.03 1.45 2gbwB1 PRO 65 HG3 -2.05 0.06 0.01 -0.04 2.03 0.01 2gbwB1 PRO 65 HD2 -0.29 0.09 0.18 -0.04 3.68 3.62 2gbwB1 PRO 65 HD3 -0.46 0.17 0.17 -0.04 3.65 3.50 2gbwB1 ASP 66 H -0.09 0.01 -0.48 -0.55 8.40 7.29 2gbwB1 ASP 66 HA -0.06 0.17 0.59 -0.75 4.63 4.58 2gbwB1 ASP 66 HB2 -0.06 -0.03 0.01 -0.04 2.71 2.59 2gbwB1 ASP 66 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 2gbwB1 ASP 67 H 0.02 0.45 -0.34 -0.55 8.40 7.98 2gbwB1 ASP 67 HA 0.02 0.11 0.78 -0.75 4.63 4.80 2gbwB1 ASP 67 HB2 0.10 0.18 0.10 -0.04 2.71 3.05 2gbwB1 ASP 67 HB3 0.04 -0.04 0.14 -0.04 2.70 2.80 2gbwB1 ALA 68 H 0.03 0.06 0.14 -0.55 8.40 8.08 2gbwB1 ALA 68 HA 0.04 0.04 0.39 -0.75 4.34 4.06 2gbwB1 ALA 68 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2gbwB1 ALA 69 H 0.07 0.26 0.20 -0.55 8.40 8.39 2gbwB1 ALA 69 HA 0.08 -0.04 0.53 -0.75 4.34 4.15 2gbwB1 ALA 69 HB3 0.35 0.04 -0.17 -0.04 1.41 1.59 2gbwB1 ILE 70 H 0.06 0.56 0.22 -0.55 8.25 8.54 2gbwB1 ILE 70 HA -0.05 0.03 0.43 -0.75 4.18 3.85 2gbwB1 ILE 70 HB 0.07 0.05 0.16 -0.04 1.89 2.13 2gbwB1 ILE 70 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 2gbwB1 ILE 70 HG13 0.00 -0.06 -0.02 -0.04 1.21 1.10 2gbwB1 ILE 70 HG23 -0.14 -0.01 -0.05 -0.04 0.93 0.68 2gbwB1 ILE 70 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 2gbwB1 TYR 71 H 0.25 0.20 0.15 -0.55 8.29 8.33 2gbwB1 TYR 71 HA 0.07 0.19 0.73 -0.75 4.56 4.80 2gbwB1 TYR 71 HB2 0.15 -0.11 0.00 -0.04 3.06 3.06 2gbwB1 TYR 71 HB3 0.30 0.08 -0.09 -0.04 2.98 3.22 2gbwB1 TYR 71 HD2 -0.03 -0.06 -0.10 -0.04 7.15 6.92 2gbwB1 TYR 71 HE2 -0.37 0.02 -0.06 -0.04 6.85 6.41 2gbwB1 ASN 72 H 0.20 0.13 -0.05 -0.55 8.53 8.27 2gbwB1 ASN 72 HA 0.29 0.10 0.52 -0.75 4.76 4.91 2gbwB1 ASN 72 HB2 0.21 0.04 -0.34 -0.04 2.88 2.74 2gbwB1 ASN 72 HB3 0.12 -0.03 0.13 -0.04 2.79 2.97 2gbwB1 ASN 72 HD21 -0.08 0.42 0.14 -0.04 7.03 7.47 2gbwB1 ASN 72 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.71 2gbwB1 ASP 73 H 0.27 0.57 0.22 -0.55 8.40 8.92 2gbwB1 ASP 73 HA 0.15 0.14 0.70 -0.75 4.63 4.86 2gbwB1 ASP 73 HB2 0.22 0.03 0.04 -0.04 2.71 2.95 2gbwB1 ASP 73 HB3 0.11 0.01 -0.07 -0.04 2.70 2.71 2gbwB1 ASP 74 H 0.12 0.07 0.20 -0.55 8.40 8.23 2gbwB1 ASP 74 HA 0.18 0.51 0.77 -0.75 4.63 5.34 2gbwB1 ASP 74 HB2 0.11 0.05 0.24 -0.04 2.71 3.07 2gbwB1 ASP 74 HB3 0.09 0.10 0.13 -0.04 2.70 2.98 2gbwB1 PHE 75 H 0.24 0.32 0.18 -0.55 8.34 8.53 2gbwB1 PHE 75 HA 0.00 0.10 0.28 -0.75 4.62 4.24 2gbwB1 PHE 75 HB2 0.01 0.21 0.21 -0.04 3.15 3.54 2gbwB1 PHE 75 HB3 0.00 -0.06 0.18 -0.04 3.06 3.14 2gbwB1 PHE 75 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.11 2gbwB1 PHE 75 HE2 -0.09 0.15 -0.08 -0.04 7.38 7.32 2gbwB1 PHE 75 HZ -0.08 0.04 -0.12 -0.04 7.32 7.12 2gbwB1 GLY 76 H 0.18 0.15 -0.03 -0.55 8.43 8.18 2gbwB1 GLY 76 HA2 0.04 0.09 0.46 -0.51 4.01 4.10 2gbwB1 GLY 76 HA3 0.07 0.08 0.27 -0.51 4.01 3.93 2gbwB1 GLU 77 H 0.04 0.11 -0.38 -0.55 8.60 7.83 2gbwB1 GLU 77 HA 0.02 0.11 0.60 -0.75 4.29 4.27 2gbwB1 GLU 77 HB2 0.07 -0.03 0.17 -0.04 2.09 2.26 2gbwB1 GLU 77 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 2gbwB1 GLU 77 HG2 0.03 0.07 0.03 -0.04 2.34 2.44 2gbwB1 GLU 77 HG3 0.04 -0.08 -0.05 -0.04 2.34 2.21 2gbwB1 LEU 78 H -0.04 0.55 -0.04 -0.55 8.37 8.30 2gbwB1 LEU 78 HA -0.00 0.04 0.53 -0.75 4.35 4.16 2gbwB1 LEU 78 HB2 -0.12 0.11 0.05 -0.04 1.64 1.63 2gbwB1 LEU 78 HB3 -0.34 0.06 -0.06 -0.04 1.64 1.27 2gbwB1 LEU 78 HG -0.17 -0.02 -0.08 -0.04 1.64 1.32 2gbwB1 LEU 78 HD13 -0.31 -0.01 -0.07 -0.04 0.93 0.50 2gbwB1 LEU 78 HD23 -0.13 0.01 -0.14 -0.04 0.89 0.59 2gbwB1 LYS 79 H -0.26 0.58 -0.13 -0.55 8.42 8.06 2gbwB1 LYS 79 HA -0.17 0.01 0.40 -0.75 4.32 3.80 2gbwB1 LYS 79 HB2 -0.33 0.07 0.11 -0.04 1.87 1.68 2gbwB1 LYS 79 HB3 -0.09 0.13 0.10 -0.04 1.79 1.90 2gbwB1 LYS 79 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.25 2gbwB1 LYS 79 HG3 -0.11 -0.03 0.02 -0.04 1.46 1.30 2gbwB1 LYS 79 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2gbwB1 LYS 79 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2gbwB1 LYS 79 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2gbwB1 LYS 79 HE3 0.12 0.00 -0.03 -0.04 2.99 3.04 2gbwB1 GLN 80 H -0.02 0.38 -0.33 -0.55 8.47 7.95 2gbwB1 GLN 80 HA 0.02 -0.01 0.40 -0.75 4.36 4.03 2gbwB1 GLN 80 HB2 0.01 0.06 0.15 -0.04 2.15 2.33 2gbwB1 GLN 80 HB3 0.02 0.13 0.19 -0.04 2.02 2.33 2gbwB1 GLN 80 HG2 0.04 -0.02 -0.14 -0.04 2.40 2.24 2gbwB1 GLN 80 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 2gbwB1 GLN 80 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2gbwB1 GLN 80 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2gbwB1 ARG 81 H 0.06 0.49 -0.14 -0.55 8.46 8.32 2gbwB1 ARG 81 HA 0.19 0.00 0.41 -0.75 4.34 4.19 2gbwB1 ARG 81 HB2 0.17 0.09 0.15 -0.04 1.90 2.27 2gbwB1 ARG 81 HB3 0.12 -0.04 -0.10 -0.04 1.80 1.75 2gbwB1 ARG 81 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 2gbwB1 ARG 81 HG3 0.05 0.08 0.04 -0.04 1.67 1.80 2gbwB1 ARG 81 HD2 0.11 -0.04 -0.08 -0.04 3.22 3.18 2gbwB1 ARG 81 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 2gbwB1 VAL 82 H 0.14 0.62 -0.22 -0.55 8.24 8.23 2gbwB1 VAL 82 HA 0.28 0.01 0.41 -0.75 4.13 4.07 2gbwB1 VAL 82 HB 0.07 0.11 0.11 -0.04 2.12 2.37 2gbwB1 VAL 82 HG13 0.25 -0.03 -0.25 -0.04 0.97 0.90 2gbwB1 VAL 82 HG23 0.09 0.00 -0.05 -0.04 0.95 0.95 2gbwB1 GLU 83 H 0.10 0.52 -0.18 -0.55 8.60 8.50 2gbwB1 GLU 83 HA 0.26 0.01 0.45 -0.75 4.29 4.26 2gbwB1 GLU 83 HB2 0.06 0.15 0.11 -0.04 2.09 2.36 2gbwB1 GLU 83 HB3 0.07 -0.12 0.08 -0.04 1.99 1.98 2gbwB1 GLU 83 HG2 0.01 0.30 0.08 -0.04 2.34 2.68 2gbwB1 GLU 83 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 2gbwB1 ARG 84 H 0.10 0.44 -0.17 -0.55 8.46 8.28 2gbwB1 ARG 84 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 2gbwB1 ARG 84 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 2gbwB1 ARG 84 HB3 0.02 0.18 0.06 -0.04 1.80 2.01 2gbwB1 ARG 84 HG2 -0.24 0.02 -0.18 -0.04 1.67 1.22 2gbwB1 ARG 84 HG3 -0.15 -0.05 0.01 -0.04 1.67 1.44 2gbwB1 ARG 84 HD2 -0.24 -0.02 -0.02 -0.04 3.22 2.90 2gbwB1 ARG 84 HD3 -0.96 0.04 -0.04 -0.04 3.22 2.22 2gbwB1 LEU 85 H 0.14 0.35 -0.53 -0.55 8.37 7.78 2gbwB1 LEU 85 HA -0.06 0.12 0.60 -0.75 4.35 4.26 2gbwB1 LEU 85 HB2 0.10 0.07 0.12 -0.04 1.64 1.89 2gbwB1 LEU 85 HB3 0.03 -0.01 0.19 -0.04 1.64 1.82 2gbwB1 LEU 85 HG 0.06 -0.03 -0.06 -0.04 1.64 1.56 2gbwB1 LEU 85 HD13 -0.21 -0.01 -0.01 -0.04 0.93 0.65 2gbwB1 LEU 85 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2gbwB1 TYR 86 H 0.20 0.86 -0.23 -0.55 8.29 8.57 2gbwB1 TYR 86 HA 0.03 0.19 0.96 -0.75 4.56 4.99 2gbwB1 TYR 86 HB2 0.05 -0.11 0.24 -0.04 3.06 3.20 2gbwB1 TYR 86 HB3 0.04 -0.04 -0.02 -0.04 2.98 2.91 2gbwB1 TYR 86 HD2 0.09 0.13 -0.03 -0.04 7.15 7.30 2gbwB1 TYR 86 HE2 0.20 -0.05 0.00 -0.04 6.85 6.96 2gbwB1 SER 87 H 0.16 0.42 0.24 -0.55 8.46 8.74 2gbwB1 SER 87 HA 0.05 0.05 0.27 -0.75 4.49 4.12 2gbwB1 SER 87 HB2 0.04 0.00 -0.01 -0.04 3.95 3.94 2gbwB1 SER 87 HB3 0.02 -0.02 0.13 -0.04 3.93 4.03 2gbwB1 GLY 88 H -0.02 0.26 -0.90 -0.55 8.43 7.23 2gbwB1 GLY 88 HA2 -0.10 0.08 0.83 -0.51 4.01 4.32 2gbwB1 GLY 88 HA3 -0.11 0.02 0.14 -0.51 4.01 3.55 2gbwB1 GLN 89 H -0.22 0.13 0.05 -0.55 8.47 7.89 2gbwB1 GLN 89 HA -0.44 0.17 0.64 -0.75 4.36 3.98 2gbwB1 GLN 89 HB2 -1.32 -0.05 0.05 -0.04 2.15 0.80 2gbwB1 GLN 89 HB3 -0.72 0.05 0.06 -0.04 2.02 1.36 2gbwB1 GLN 89 HG2 -0.13 0.00 0.04 -0.04 2.40 2.28 2gbwB1 GLN 89 HG3 -0.17 0.03 0.06 -0.04 2.39 2.27 2gbwB1 GLN 89 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.97 2gbwB1 GLN 89 HE22 -0.02 0.03 0.04 -0.04 7.69 7.69 2gbwB1 VAL 90 H -0.36 0.40 -0.15 -0.55 8.24 7.59 2gbwB1 VAL 90 HA -0.37 0.10 0.78 -0.75 4.13 3.88 2gbwB1 VAL 90 HB -0.19 0.13 0.08 -0.04 2.12 2.10 2gbwB1 VAL 90 HG13 -0.14 -0.08 -0.14 -0.04 0.97 0.57 2gbwB1 VAL 90 HG23 -0.19 0.02 -0.11 -0.04 0.95 0.62 2gbwB1 TRP 91 H -0.16 0.18 0.06 -0.55 7.97 7.50 2gbwB1 TRP 91 HA -0.01 0.13 0.01 -0.75 4.62 3.99 2gbwB1 TRP 91 HB2 -0.02 -0.03 0.07 -0.04 3.23 3.21 2gbwB1 TRP 91 HB3 -0.01 0.06 0.03 -0.04 3.23 3.26 2gbwB1 TRP 91 HD1 -0.01 -0.02 0.04 -0.04 7.22 7.19 2gbwB1 TRP 91 HE1 -0.01 0.00 0.01 -0.04 10.20 10.17 2gbwB1 TRP 91 HE3 -0.01 0.04 -0.05 -0.04 7.59 7.53 2gbwB1 TRP 91 HZ2 -0.00 -0.00 -0.00 -0.04 7.44 7.39 2gbwB1 TRP 91 HZ3 -0.00 0.02 -0.04 -0.04 7.13 7.07 2gbwB1 TRP 91 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.13 2gbwB1 MET 92 H 0.09 0.03 -0.12 -0.55 8.47 7.92 2gbwB1 MET 92 HA 0.08 0.10 0.55 -0.75 4.52 4.50 2gbwB1 MET 92 HB2 -0.00 -0.05 -0.01 -0.04 2.15 2.05 2gbwB1 MET 92 HB3 0.01 0.04 -0.13 -0.04 2.03 1.91 2gbwB1 MET 92 HG2 0.04 0.03 0.05 -0.04 2.63 2.70 2gbwB1 MET 92 HG3 0.05 -0.04 0.02 -0.04 2.56 2.55 2gbwB1 MET 92 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 2gbwB1 GLU 93 H -0.03 0.23 -0.44 -0.55 8.60 7.82 2gbwB1 GLU 93 HA 0.00 0.16 0.71 -0.75 4.29 4.41 2gbwB1 GLU 93 HB2 -0.08 0.05 0.07 -0.04 2.09 2.09 2gbwB1 GLU 93 HB3 -0.04 0.01 0.20 -0.04 1.99 2.11 2gbwB1 GLU 93 HG2 -0.05 -0.12 -0.16 -0.04 2.34 1.97 2gbwB1 GLU 93 HG3 -0.07 0.03 0.00 -0.04 2.34 2.26 2gbwB1 ASP 94 H 0.08 0.39 -0.54 -0.55 8.40 7.78 2gbwB1 ASP 94 HA 0.04 0.10 0.83 -0.75 4.63 4.85 2gbwB1 ASP 94 HB2 0.09 -0.03 -0.08 -0.04 2.71 2.65 2gbwB1 ASP 94 HB3 0.27 0.06 0.17 -0.04 2.70 3.16 2gbwB1 PRO 95 HA 0.02 0.09 0.33 -0.51 4.44 4.37 2gbwB1 PRO 95 HB2 0.02 0.13 0.05 -0.04 2.28 2.44 2gbwB1 PRO 95 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 2gbwB1 PRO 95 HG2 0.02 0.08 -0.05 -0.04 2.03 2.05 2gbwB1 PRO 95 HG3 0.03 -0.03 0.06 -0.04 2.03 2.04 2gbwB1 PRO 95 HD2 0.04 0.05 0.31 -0.04 3.68 4.03 2gbwB1 PRO 95 HD3 0.04 0.04 0.17 -0.04 3.65 3.86 2gbwB1 PRO 96 HA 0.01 -0.04 0.52 -0.51 4.44 4.42 2gbwB1 PRO 96 HB2 0.02 0.06 0.10 -0.04 2.28 2.42 2gbwB1 PRO 96 HB3 0.02 -0.01 0.20 -0.04 2.02 2.19 2gbwB1 PRO 96 HG2 -0.01 -0.00 0.15 -0.04 2.03 2.12 2gbwB1 PRO 96 HG3 -0.02 0.09 0.19 -0.04 2.03 2.26 2gbwB1 PRO 96 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2gbwB1 PRO 96 HD3 -0.00 0.06 0.26 -0.04 3.65 3.93 2gbwB1 SER 97 H 0.02 0.01 0.23 -0.55 8.46 8.17 2gbwB1 SER 97 HA 0.02 0.05 0.70 -0.75 4.49 4.51 2gbwB1 SER 97 HB2 0.02 0.12 0.16 -0.04 3.95 4.21 2gbwB1 SER 97 HB3 0.02 -0.04 0.18 -0.04 3.93 4.05 2gbwB1 LYS 98 H 0.01 0.57 0.38 -0.55 8.42 8.83 2gbwB1 LYS 98 HA 0.02 0.19 0.80 -0.75 4.32 4.57 2gbwB1 LYS 98 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 2gbwB1 LYS 98 HB3 0.02 -0.01 0.04 -0.04 1.79 1.79 2gbwB1 LYS 98 HG2 0.02 0.10 -0.06 -0.04 1.46 1.48 2gbwB1 LYS 98 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2gbwB1 LYS 98 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2gbwB1 LYS 98 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 2gbwB1 LYS 98 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2gbwB1 LYS 98 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2gbwB1 ILE 99 H 0.02 0.35 0.26 -0.55 8.25 8.33 2gbwB1 ILE 99 HA -0.09 0.23 0.86 -0.75 4.18 4.43 2gbwB1 ILE 99 HB -0.08 0.04 -0.22 -0.04 1.89 1.59 2gbwB1 ILE 99 HG12 -0.69 -0.06 -0.20 -0.04 1.49 0.50 2gbwB1 ILE 99 HG13 -0.44 0.03 -0.07 -0.04 1.21 0.69 2gbwB1 ILE 99 HG23 0.13 -0.00 -0.08 -0.04 0.93 0.94 2gbwB1 ILE 99 HD13 -0.49 -0.01 -0.16 -0.04 0.88 0.18 2gbwB1 ARG 100 H -0.11 0.63 0.33 -0.55 8.46 8.76 2gbwB1 ARG 100 HA 0.01 0.14 0.76 -0.75 4.34 4.50 2gbwB1 ARG 100 HB2 0.03 0.04 -0.10 -0.04 1.90 1.82 2gbwB1 ARG 100 HB3 0.14 -0.05 0.07 -0.04 1.80 1.92 2gbwB1 ARG 100 HG2 -0.42 0.00 -0.13 -0.04 1.67 1.08 2gbwB1 ARG 100 HG3 -0.12 0.01 0.13 -0.04 1.67 1.65 2gbwB1 ARG 100 HD2 0.11 -0.03 -0.05 -0.04 3.22 3.21 2gbwB1 ARG 100 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 2gbwB1 TYR 101 H 0.04 0.21 0.17 -0.55 8.29 8.16 2gbwB1 TYR 101 HA 0.05 0.28 0.95 -0.75 4.56 5.08 2gbwB1 TYR 101 HB2 -0.06 -0.02 0.09 -0.04 3.06 3.02 2gbwB1 TYR 101 HB3 -0.01 -0.01 -0.10 -0.04 2.98 2.82 2gbwB1 TYR 101 HD2 0.03 -0.02 -0.11 -0.04 7.15 7.01 2gbwB1 TYR 101 HE2 0.07 0.08 -0.14 -0.04 6.85 6.81 2gbwB1 PHE 102 H 0.31 0.76 0.35 -0.55 8.34 9.21 2gbwB1 PHE 102 HA 0.06 0.13 0.93 -0.75 4.62 4.99 2gbwB1 PHE 102 HB2 0.05 -0.02 0.22 -0.04 3.15 3.36 2gbwB1 PHE 102 HB3 0.03 -0.00 0.05 -0.04 3.06 3.10 2gbwB1 PHE 102 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 2gbwB1 PHE 102 HE2 -0.04 0.00 -0.10 -0.04 7.38 7.20 2gbwB1 PHE 102 HZ -0.09 0.00 -0.08 -0.04 7.32 7.12 2gbwB1 VAL 103 H 0.06 0.22 0.12 -0.55 8.24 8.09 2gbwB1 VAL 103 HA 0.07 0.31 0.94 -0.75 4.13 4.69 2gbwB1 VAL 103 HB 0.01 -0.02 0.08 -0.04 2.12 2.16 2gbwB1 VAL 103 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 2gbwB1 VAL 103 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 2gbwB1 SER 104 H 0.06 0.75 0.38 -0.55 8.46 9.09 2gbwB1 SER 104 HA 0.07 0.13 0.83 -0.75 4.49 4.76 2gbwB1 SER 104 HB2 0.08 0.04 -0.22 -0.04 3.95 3.81 2gbwB1 SER 104 HB3 0.06 0.01 -0.04 -0.04 3.93 3.92 2gbwB1 ASN 105 H 0.06 0.16 0.16 -0.55 8.53 8.37 2gbwB1 ASN 105 HA 0.06 0.06 0.35 -0.75 4.76 4.47 2gbwB1 ASN 105 HB2 0.04 -0.07 -0.35 -0.04 2.88 2.46 2gbwB1 ASN 105 HB3 0.05 0.03 0.17 -0.04 2.79 3.00 2gbwB1 ASN 105 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2gbwB1 ASN 105 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 2gbwB1 VAL 106 H 0.10 -0.02 -0.14 -0.55 8.24 7.63 2gbwB1 VAL 106 HA 0.10 0.38 0.76 -0.75 4.13 4.61 2gbwB1 VAL 106 HB 0.07 -0.07 0.10 -0.04 2.12 2.18 2gbwB1 VAL 106 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 2gbwB1 VAL 106 HG23 0.14 -0.01 -0.11 -0.04 0.95 0.93 2gbwB1 GLU 107 H 0.07 0.69 0.39 -0.55 8.60 9.20 2gbwB1 GLU 107 HA -0.01 0.08 0.81 -0.75 4.29 4.42 2gbwB1 GLU 107 HB2 0.12 -0.01 0.15 -0.04 2.09 2.31 2gbwB1 GLU 107 HB3 -0.12 0.01 0.01 -0.04 1.99 1.85 2gbwB1 GLU 107 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2gbwB1 GLU 107 HG3 0.06 0.03 -0.46 -0.04 2.34 1.93 2gbwB1 ALA 108 H -0.21 0.17 0.17 -0.55 8.40 7.99 2gbwB1 ALA 108 HA -0.07 0.37 1.10 -0.75 4.34 4.99 2gbwB1 ALA 108 HB3 -0.14 -0.02 -0.06 -0.04 1.41 1.15 2gbwB1 PHE 109 H 0.11 0.57 0.33 -0.55 8.34 8.80 2gbwB1 PHE 109 HA 0.02 0.19 0.88 -0.75 4.62 4.95 2gbwB1 PHE 109 HB2 0.02 -0.06 0.00 -0.04 3.15 3.08 2gbwB1 PHE 109 HB3 0.02 0.09 -0.22 -0.04 3.06 2.90 2gbwB1 PHE 109 HD2 0.02 0.11 -0.33 -0.04 7.28 7.04 2gbwB1 PHE 109 HE2 0.02 0.02 -0.10 -0.04 7.38 7.28 2gbwB1 PHE 109 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 2gbwB1 GLU 110 H 0.12 0.70 0.24 -0.55 8.60 9.11 2gbwB1 GLU 110 HA 0.08 0.07 0.66 -0.75 4.29 4.35 2gbwB1 GLU 110 HB2 0.07 0.05 0.19 -0.04 2.09 2.36 2gbwB1 GLU 110 HB3 0.06 -0.10 0.04 -0.04 1.99 1.95 2gbwB1 GLU 110 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 2gbwB1 GLU 110 HG3 0.05 -0.00 0.00 -0.04 2.34 2.35 2gbwB1 ALA 111 H 0.09 0.64 0.34 -0.55 8.40 8.92 2gbwB1 ALA 111 HA 0.07 0.22 0.49 -0.75 4.34 4.37 2gbwB1 ALA 111 HB3 0.09 -0.01 -0.12 -0.04 1.41 1.33 2gbwB1 GLY 112 H 0.06 -0.02 -0.00 -0.55 8.43 7.93 2gbwB1 GLY 112 HA2 0.04 -0.04 0.39 -0.51 4.01 3.89 2gbwB1 GLY 112 HA3 0.05 0.28 0.80 -0.51 4.01 4.63 2gbwB1 ASN 113 H 0.03 0.16 0.16 -0.55 8.53 8.34 2gbwB1 ASN 113 HA 0.01 0.05 0.35 -0.75 4.76 4.42 2gbwB1 ASN 113 HB2 0.02 0.00 -0.06 -0.04 2.88 2.80 2gbwB1 ASN 113 HB3 0.03 0.17 0.18 -0.04 2.79 3.12 2gbwB1 ASN 113 HD21 -0.06 -0.01 0.05 -0.04 7.03 6.97 2gbwB1 ASN 113 HD22 -0.04 0.03 0.04 -0.04 7.74 7.72 2gbwB1 GLY 114 H 0.04 -0.00 -0.22 -0.55 8.43 7.70 2gbwB1 GLY 114 HA2 0.04 -0.03 0.28 -0.51 4.01 3.80 2gbwB1 GLY 114 HA3 0.03 0.10 0.49 -0.51 4.01 4.12 2gbwB1 GLU 115 H 0.08 0.35 -0.45 -0.55 8.60 8.03 2gbwB1 GLU 115 HA 0.18 0.20 0.66 -0.75 4.29 4.57 2gbwB1 GLU 115 HB2 0.18 0.05 -0.04 -0.04 2.09 2.24 2gbwB1 GLU 115 HB3 0.38 -0.01 0.06 -0.04 1.99 2.37 2gbwB1 GLU 115 HG2 0.07 -0.04 -0.07 -0.04 2.34 2.26 2gbwB1 GLU 115 HG3 0.07 0.05 -0.12 -0.04 2.34 2.30 2gbwB1 LEU 116 H 0.15 0.59 0.38 -0.55 8.37 8.93 2gbwB1 LEU 116 HA 0.08 0.21 1.04 -0.75 4.35 4.93 2gbwB1 LEU 116 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.58 2gbwB1 LEU 116 HB3 -0.03 0.01 -0.11 -0.04 1.64 1.47 2gbwB1 LEU 116 HG 0.10 0.07 -0.35 -0.04 1.64 1.42 2gbwB1 LEU 116 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2gbwB1 LEU 116 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.72 2gbwB1 ASP 117 H 0.11 0.61 0.33 -0.55 8.40 8.90 2gbwB1 ASP 117 HA 0.04 0.28 1.08 -0.75 4.63 5.28 2gbwB1 ASP 117 HB2 0.16 -0.01 0.15 -0.04 2.71 2.97 2gbwB1 ASP 117 HB3 0.09 0.02 -0.00 -0.04 2.70 2.77 2gbwB1 VAL 118 H 0.05 0.72 0.33 -0.55 8.24 8.79 2gbwB1 VAL 118 HA 0.09 0.28 1.14 -0.75 4.13 4.89 2gbwB1 VAL 118 HB 0.08 -0.06 0.02 -0.04 2.12 2.11 2gbwB1 VAL 118 HG13 0.04 0.00 -0.25 -0.04 0.97 0.72 2gbwB1 VAL 118 HG23 -0.12 -0.00 -0.35 -0.04 0.95 0.44 2gbwB1 LEU 119 H 0.14 0.70 0.44 -0.55 8.37 9.11 2gbwB1 LEU 119 HA 0.07 0.32 1.10 -0.75 4.35 5.09 2gbwB1 LEU 119 HB2 0.15 -0.02 0.23 -0.04 1.64 1.95 2gbwB1 LEU 119 HB3 0.08 0.01 0.14 -0.04 1.64 1.83 2gbwB1 LEU 119 HG 0.20 -0.04 -0.03 -0.04 1.64 1.73 2gbwB1 LEU 119 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.04 2gbwB1 LEU 119 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 2gbwB1 SER 120 H 0.03 0.51 0.44 -0.55 8.46 8.89 2gbwB1 SER 120 HA 0.05 0.29 0.45 -0.75 4.49 4.53 2gbwB1 SER 120 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 2gbwB1 SER 120 HB3 0.09 0.02 -0.13 -0.04 3.93 3.87 2gbwB1 ASN 121 H 0.03 0.77 0.31 -0.55 8.53 9.09 2gbwB1 ASN 121 HA 0.02 0.20 1.03 -0.75 4.76 5.25 2gbwB1 ASN 121 HB2 0.04 -0.07 0.06 -0.04 2.88 2.88 2gbwB1 ASN 121 HB3 0.03 0.01 -0.01 -0.04 2.79 2.78 2gbwB1 ASN 121 HD21 0.02 0.00 -0.05 -0.04 7.03 6.97 2gbwB1 ASN 121 HD22 0.03 -0.05 -0.08 -0.04 7.74 7.59 2gbwB1 ILE 122 H 0.04 0.75 0.39 -0.55 8.25 8.88 2gbwB1 ILE 122 HA 0.09 0.28 1.20 -0.75 4.18 4.99 2gbwB1 ILE 122 HB 0.08 -0.05 -0.01 -0.04 1.89 1.87 2gbwB1 ILE 122 HG12 0.00 0.03 -0.27 -0.04 1.49 1.21 2gbwB1 ILE 122 HG13 0.00 -0.02 -0.50 -0.04 1.21 0.65 2gbwB1 ILE 122 HG23 0.19 -0.01 -0.21 -0.04 0.93 0.86 2gbwB1 ILE 122 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.65 2gbwB1 LEU 123 H 0.16 0.65 0.34 -0.55 8.37 8.97 2gbwB1 LEU 123 HA 0.07 0.28 1.02 -0.75 4.35 4.98 2gbwB1 LEU 123 HB2 0.08 -0.02 0.06 -0.04 1.64 1.73 2gbwB1 LEU 123 HB3 0.20 -0.01 0.23 -0.04 1.64 2.02 2gbwB1 LEU 123 HG 0.20 -0.01 -0.26 -0.04 1.64 1.53 2gbwB1 LEU 123 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2gbwB1 LEU 123 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 2gbwB1 VAL 124 H 0.02 0.71 0.30 -0.55 8.24 8.72 2gbwB1 VAL 124 HA -0.13 0.24 0.99 -0.75 4.13 4.47 2gbwB1 VAL 124 HB -0.24 -0.07 0.08 -0.04 2.12 1.84 2gbwB1 VAL 124 HG13 -0.96 0.01 -0.24 -0.04 0.97 -0.27 2gbwB1 VAL 124 HG23 -0.12 -0.00 -0.28 -0.04 0.95 0.51 2gbwB1 TYR 125 H 0.10 0.68 0.39 -0.55 8.29 8.91 2gbwB1 TYR 125 HA -0.07 0.22 1.09 -0.75 4.56 5.05 2gbwB1 TYR 125 HB2 0.12 0.03 0.14 -0.04 3.06 3.30 2gbwB1 TYR 125 HB3 0.01 0.00 -0.08 -0.04 2.98 2.88 2gbwB1 TYR 125 HD2 -0.05 0.00 -0.13 -0.04 7.15 6.94 2gbwB1 TYR 125 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.64 2gbwB1 ARG 126 H -0.12 0.73 0.37 -0.55 8.46 8.89 2gbwB1 ARG 126 HA -0.05 0.29 1.04 -0.75 4.34 4.87 2gbwB1 ARG 126 HB2 -0.06 -0.12 0.04 -0.04 1.90 1.73 2gbwB1 ARG 126 HB3 -0.05 0.09 -0.02 -0.04 1.80 1.78 2gbwB1 ARG 126 HG2 -0.31 0.04 -0.20 -0.04 1.67 1.16 2gbwB1 ARG 126 HG3 -0.26 -0.06 -0.36 -0.04 1.67 0.95 2gbwB1 ARG 126 HD2 -0.52 -0.03 -0.22 -0.04 3.22 2.41 2gbwB1 ARG 126 HD3 0.03 -0.05 -0.16 -0.04 3.22 3.01 2gbwB1 ASN 127 H 0.01 0.55 0.29 -0.55 8.53 8.83 2gbwB1 ASN 127 HA 0.02 0.32 0.95 -0.75 4.76 5.29 2gbwB1 ASN 127 HB2 0.03 -0.07 0.07 -0.04 2.88 2.87 2gbwB1 ASN 127 HB3 0.03 0.08 -0.00 -0.04 2.79 2.85 2gbwB1 ASN 127 HD21 0.14 -0.03 -0.21 -0.04 7.03 6.90 2gbwB1 ASN 127 HD22 0.08 -0.05 -0.35 -0.04 7.74 7.38 2gbwB1 ARG 128 H 0.01 0.54 0.23 -0.55 8.46 8.69 2gbwB1 ARG 128 HA 0.02 0.15 0.37 -0.75 4.34 4.12 2gbwB1 ARG 128 HB2 0.02 0.04 0.19 -0.04 1.90 2.11 2gbwB1 ARG 128 HB3 0.02 0.07 0.06 -0.04 1.80 1.91 2gbwB1 ARG 128 HG2 0.01 -0.05 -0.12 -0.04 1.67 1.48 2gbwB1 ARG 128 HG3 0.01 -0.06 -0.18 -0.04 1.67 1.41 2gbwB1 ARG 128 HD2 0.02 0.00 -0.09 -0.04 3.22 3.11 2gbwB1 ARG 128 HD3 0.02 -0.07 -0.07 -0.04 3.22 3.06 2gbwB1 ARG 129 H 0.02 0.22 0.13 -0.55 8.46 8.27 2gbwB1 ARG 129 HA 0.02 0.11 0.32 -0.75 4.34 4.03 2gbwB1 ARG 129 HB2 0.01 -0.01 -0.12 -0.04 1.90 1.75 2gbwB1 ARG 129 HB3 0.01 -0.04 0.21 -0.04 1.80 1.93 2gbwB1 ARG 129 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 2gbwB1 ARG 129 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2gbwB1 ARG 129 HD2 0.02 -0.03 0.06 -0.04 3.22 3.23 2gbwB1 ARG 129 HD3 0.02 0.06 0.09 -0.04 3.22 3.35 2gbwB1 GLN 130 H 0.01 -0.01 0.26 -0.55 8.47 8.18 2gbwB1 GLN 130 HA 0.01 0.20 0.65 -0.75 4.36 4.47 2gbwB1 GLN 130 HB2 0.01 -0.07 0.18 -0.04 2.15 2.22 2gbwB1 GLN 130 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 2gbwB1 GLN 130 HG2 0.01 -0.08 -0.00 -0.04 2.40 2.29 2gbwB1 GLN 130 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2gbwB1 GLN 130 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2gbwB1 GLN 130 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.52 2gbwB1 THR 131 H 0.01 -0.05 0.19 -0.55 8.28 7.88 2gbwB1 THR 131 HA 0.01 0.28 0.87 -0.75 4.39 4.80 2gbwB1 THR 131 HB 0.00 0.02 0.16 -0.04 4.32 4.46 2gbwB1 THR 131 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 2gbwB1 GLU 132 H 0.01 0.28 0.06 -0.55 8.60 8.40 2gbwB1 GLU 132 HA -0.00 0.08 0.57 -0.75 4.29 4.18 2gbwB1 GLU 132 HB2 0.01 -0.09 0.07 -0.04 2.09 2.03 2gbwB1 GLU 132 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2gbwB1 GLU 132 HG2 0.00 0.01 -0.20 -0.04 2.34 2.11 2gbwB1 GLU 132 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2gbwB1 VAL 133 H -0.02 0.26 0.24 -0.55 8.24 8.18 2gbwB1 VAL 133 HA -0.00 0.35 0.99 -0.75 4.13 4.71 2gbwB1 VAL 133 HB -0.01 -0.05 0.13 -0.04 2.12 2.14 2gbwB1 VAL 133 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.87 2gbwB1 VAL 133 HG23 0.03 0.03 -0.20 -0.04 0.95 0.78 2gbwB1 THR 134 H -0.09 0.62 0.35 -0.55 8.28 8.62 2gbwB1 THR 134 HA -0.17 0.18 0.78 -0.75 4.39 4.42 2gbwB1 THR 134 HB -0.18 0.08 0.15 -0.04 4.32 4.34 2gbwB1 THR 134 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.03 2gbwB1 VAL 135 H -0.38 0.27 0.23 -0.55 8.24 7.81 2gbwB1 VAL 135 HA -0.45 0.36 1.16 -0.75 4.13 4.44 2gbwB1 VAL 135 HB -0.35 -0.03 0.08 -0.04 2.12 1.77 2gbwB1 VAL 135 HG13 -0.33 -0.00 -0.13 -0.04 0.97 0.46 2gbwB1 VAL 135 HG23 -0.97 -0.01 -0.21 -0.04 0.95 -0.28 2gbwB1 HIS 136 H -0.12 0.66 0.40 -0.55 8.41 8.81 2gbwB1 HIS 136 HA -0.04 0.15 1.01 -0.75 4.63 4.99 2gbwB1 HIS 136 HB2 -0.03 -0.03 0.01 -0.04 3.26 3.17 2gbwB1 HIS 136 HB3 0.08 0.01 -0.03 -0.04 3.20 3.22 2gbwB1 HIS 136 HD2 -0.23 0.05 -0.24 -0.04 6.97 6.50 2gbwB1 HIS 136 HE1 0.08 -0.03 -0.19 -0.04 7.75 7.57 2gbwB1 THR 137 H 0.05 0.18 0.26 -0.55 8.28 8.23 2gbwB1 THR 137 HA 0.05 0.39 1.04 -0.75 4.39 5.12 2gbwB1 THR 137 HB 0.02 0.06 0.15 -0.04 4.32 4.50 2gbwB1 THR 137 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2gbwB1 LEU 138 H 0.04 0.67 0.39 -0.55 8.37 8.92 2gbwB1 LEU 138 HA 0.01 0.22 0.94 -0.75 4.35 4.76 2gbwB1 LEU 138 HB2 0.04 -0.07 -0.10 -0.04 1.64 1.47 2gbwB1 LEU 138 HB3 -0.01 0.10 -0.06 -0.04 1.64 1.63 2gbwB1 LEU 138 HG 0.06 0.02 -0.27 -0.04 1.64 1.42 2gbwB1 LEU 138 HD13 0.15 -0.02 -0.32 -0.04 0.93 0.70 2gbwB1 LEU 138 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.61 2gbwB1 GLY 139 H -0.04 0.54 0.35 -0.55 8.43 8.74 2gbwB1 GLY 139 HA2 -0.01 0.23 1.00 -0.51 4.01 4.72 2gbwB1 GLY 139 HA3 -0.04 0.03 0.43 -0.51 4.01 3.92 2gbwB1 ARG 140 H -0.02 0.67 0.40 -0.55 8.46 8.96 2gbwB1 ARG 140 HA -0.07 0.30 1.08 -0.75 4.34 4.90 2gbwB1 ARG 140 HB2 -0.05 -0.05 -0.12 -0.04 1.90 1.63 2gbwB1 ARG 140 HB3 -0.06 -0.02 0.06 -0.04 1.80 1.74 2gbwB1 ARG 140 HG2 -0.03 0.01 -0.27 -0.04 1.67 1.33 2gbwB1 ARG 140 HG3 -0.07 0.07 -0.05 -0.04 1.67 1.57 2gbwB1 ARG 140 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.03 2gbwB1 ARG 140 HD3 -0.06 -0.09 -0.12 -0.04 3.22 2.90 2gbwB1 GLU 141 H -0.06 0.75 0.31 -0.55 8.60 9.06 2gbwB1 GLU 141 HA 0.02 0.24 0.97 -0.75 4.29 4.77 2gbwB1 GLU 141 HB2 -0.03 -0.03 0.18 -0.04 2.09 2.17 2gbwB1 GLU 141 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2gbwB1 GLU 141 HG2 0.00 0.04 -0.03 -0.04 2.34 2.30 2gbwB1 GLU 141 HG3 -0.03 -0.08 -0.39 -0.04 2.34 1.79 2gbwB1 ASP 142 H 0.04 0.74 0.33 -0.55 8.40 8.96 2gbwB1 ASP 142 HA -0.02 0.28 1.06 -0.75 4.63 5.20 2gbwB1 ASP 142 HB2 0.10 -0.02 0.07 -0.04 2.71 2.83 2gbwB1 ASP 142 HB3 0.03 -0.00 -0.09 -0.04 2.70 2.60 2gbwB1 LYS 143 H -0.21 0.49 0.40 -0.55 8.42 8.54 2gbwB1 LYS 143 HA -0.13 0.40 0.93 -0.75 4.32 4.77 2gbwB1 LYS 143 HB2 -1.09 -0.14 0.21 -0.04 1.87 0.81 2gbwB1 LYS 143 HB3 -0.63 0.04 0.06 -0.04 1.79 1.22 2gbwB1 LYS 143 HG2 -0.09 0.06 -0.04 -0.04 1.46 1.35 2gbwB1 LYS 143 HG3 -0.17 -0.02 -0.02 -0.04 1.46 1.20 2gbwB1 LYS 143 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2gbwB1 LYS 143 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2gbwB1 LYS 143 HE2 0.05 0.03 -0.09 -0.04 2.99 2.94 2gbwB1 LYS 143 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 2gbwB1 LEU 144 H -0.02 0.59 0.31 -0.55 8.37 8.70 2gbwB1 LEU 144 HA 0.09 0.18 1.08 -0.75 4.35 4.94 2gbwB1 LEU 144 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.48 2gbwB1 LEU 144 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 2gbwB1 LEU 144 HG -0.09 -0.02 -0.20 -0.04 1.64 1.29 2gbwB1 LEU 144 HD13 -0.57 -0.00 -0.14 -0.04 0.93 0.17 2gbwB1 LEU 144 HD23 0.03 0.01 -0.19 -0.04 0.89 0.70 2gbwB1 ARG 145 H 0.28 0.58 0.32 -0.55 8.46 9.09 2gbwB1 ARG 145 HA 0.20 0.20 0.68 -0.75 4.34 4.66 2gbwB1 ARG 145 HB2 0.03 0.07 0.10 -0.04 1.90 2.06 2gbwB1 ARG 145 HB3 0.10 -0.00 0.01 -0.04 1.80 1.87 2gbwB1 ARG 145 HG2 0.17 -0.04 -0.03 -0.04 1.67 1.73 2gbwB1 ARG 145 HG3 0.06 -0.01 -0.19 -0.04 1.67 1.48 2gbwB1 ARG 145 HD2 -0.08 -0.05 -0.07 -0.04 3.22 2.98 2gbwB1 ARG 145 HD3 -0.09 0.07 -0.03 -0.04 3.22 3.13 2gbwB1 ARG 146 H 0.07 0.20 0.14 -0.55 8.46 8.31 2gbwB1 ARG 146 HA -0.33 0.22 0.63 -0.75 4.34 4.11 2gbwB1 ARG 146 HB2 -0.05 -0.03 0.17 -0.04 1.90 1.95 2gbwB1 ARG 146 HB3 -0.15 0.05 -0.03 -0.04 1.80 1.63 2gbwB1 ARG 146 HG2 -0.14 -0.01 0.00 -0.04 1.67 1.48 2gbwB1 ARG 146 HG3 -0.34 0.05 -0.00 -0.04 1.67 1.33 2gbwB1 ARG 146 HD2 0.14 0.01 0.06 -0.04 3.22 3.39 2gbwB1 ARG 146 HD3 0.03 -0.01 0.08 -0.04 3.22 3.28 2gbwB1 ASP 147 H -0.26 0.68 -0.10 -0.55 8.40 8.18 2gbwB1 ASP 147 HA -0.07 0.08 0.62 -0.75 4.63 4.50 2gbwB1 ASP 147 HB2 -0.03 0.03 -0.32 -0.04 2.71 2.34 2gbwB1 ASP 147 HB3 -0.04 0.01 -0.22 -0.04 2.70 2.40 2gbwB1 GLY 148 H -0.08 0.15 0.01 -0.55 8.43 7.97 2gbwB1 GLY 148 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 2gbwB1 GLY 148 HA3 -0.06 0.03 0.49 -0.51 4.01 3.97 2gbwB1 ASN 149 H -0.06 0.14 0.19 -0.55 8.53 8.25 2gbwB1 ASN 149 HA -0.10 0.17 0.76 -0.75 4.76 4.83 2gbwB1 ASN 149 HB2 -0.04 -0.04 0.13 -0.04 2.88 2.89 2gbwB1 ASN 149 HB3 -0.03 0.02 0.13 -0.04 2.79 2.86 2gbwB1 ASN 149 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 2gbwB1 ASN 149 HD22 -0.01 0.00 0.06 -0.04 7.74 7.76 2gbwB1 GLY 150 H -0.17 0.44 -0.31 -0.55 8.43 7.85 2gbwB1 GLY 150 HA2 -0.23 0.16 0.76 -0.51 4.01 4.19 2gbwB1 GLY 150 HA3 -0.04 0.01 0.38 -0.51 4.01 3.85 2gbwB1 PHE 151 H 0.11 0.29 0.24 -0.55 8.34 8.43 2gbwB1 PHE 151 HA -0.09 0.19 0.95 -0.75 4.62 4.92 2gbwB1 PHE 151 HB2 -0.94 -0.04 -0.06 -0.04 3.15 2.07 2gbwB1 PHE 151 HB3 -0.32 0.02 -0.06 -0.04 3.06 2.66 2gbwB1 PHE 151 HD2 -0.14 -0.01 -0.27 -0.04 7.28 6.82 2gbwB1 PHE 151 HE2 -0.06 0.00 -0.24 -0.04 7.38 7.04 2gbwB1 PHE 151 HZ -0.06 -0.04 -0.14 -0.04 7.32 7.04 2gbwB1 LYS 152 H 0.10 0.59 0.25 -0.55 8.42 8.81 2gbwB1 LYS 152 HA 0.14 0.28 0.44 -0.75 4.32 4.42 2gbwB1 LYS 152 HB2 0.06 -0.06 -0.11 -0.04 1.87 1.72 2gbwB1 LYS 152 HB3 0.06 -0.05 -0.36 -0.04 1.79 1.40 2gbwB1 LYS 152 HG2 0.05 0.08 -0.32 -0.04 1.46 1.23 2gbwB1 LYS 152 HG3 0.03 -0.06 -0.43 -0.04 1.46 0.96 2gbwB1 LYS 152 HD2 -0.01 -0.12 -0.18 -0.04 1.69 1.33 2gbwB1 LYS 152 HD3 -0.01 0.10 -0.49 -0.04 1.68 1.24 2gbwB1 LYS 152 HE2 -0.01 0.04 -0.17 -0.04 2.99 2.81 2gbwB1 LYS 152 HE3 -0.01 -0.07 -0.12 -0.04 2.99 2.76 2gbwB1 VAL 153 H 0.13 0.62 0.31 -0.55 8.24 8.76 2gbwB1 VAL 153 HA 0.09 0.14 0.91 -0.75 4.13 4.52 2gbwB1 VAL 153 HB 0.20 -0.01 0.06 -0.04 2.12 2.32 2gbwB1 VAL 153 HG13 0.18 0.05 0.05 -0.04 0.97 1.21 2gbwB1 VAL 153 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 2gbwB1 PHE 154 H -0.10 0.53 0.41 -0.55 8.34 8.63 2gbwB1 PHE 154 HA 0.08 0.11 0.79 -0.75 4.62 4.84 2gbwB1 PHE 154 HB2 0.05 0.01 -0.04 -0.04 3.15 3.12 2gbwB1 PHE 154 HB3 0.03 -0.05 -0.12 -0.04 3.06 2.88 2gbwB1 PHE 154 HD2 0.05 0.00 -0.15 -0.04 7.28 7.14 2gbwB1 PHE 154 HE2 0.04 0.05 -0.30 -0.04 7.38 7.13 2gbwB1 PHE 154 HZ 0.04 0.01 -0.10 -0.04 7.32 7.24 2gbwB1 ARG 155 H -0.32 0.36 0.35 -0.55 8.46 8.30 2gbwB1 ARG 155 HA 0.06 0.21 0.79 -0.75 4.34 4.64 2gbwB1 ARG 155 HB2 -0.26 -0.16 0.19 -0.04 1.90 1.63 2gbwB1 ARG 155 HB3 0.02 0.07 0.08 -0.04 1.80 1.93 2gbwB1 ARG 155 HG2 -0.09 -0.04 -0.46 -0.04 1.67 1.04 2gbwB1 ARG 155 HG3 -0.03 -0.02 -0.04 -0.04 1.67 1.54 2gbwB1 ARG 155 HD2 0.17 -0.02 0.07 -0.04 3.22 3.40 2gbwB1 ARG 155 HD3 0.19 0.08 0.30 -0.04 3.22 3.75 2gbwB1 ARG 156 H 0.02 0.74 0.33 -0.55 8.46 9.00 2gbwB1 ARG 156 HA -0.04 0.17 0.90 -0.75 4.34 4.61 2gbwB1 ARG 156 HB2 0.03 -0.01 -0.05 -0.04 1.90 1.83 2gbwB1 ARG 156 HB3 -0.14 -0.05 0.12 -0.04 1.80 1.69 2gbwB1 ARG 156 HG2 -0.54 -0.06 -0.24 -0.04 1.67 0.80 2gbwB1 ARG 156 HG3 -0.15 0.05 -0.13 -0.04 1.67 1.40 2gbwB1 ARG 156 HD2 0.11 0.01 -0.09 -0.04 3.22 3.21 2gbwB1 ARG 156 HD3 -0.06 -0.09 -0.11 -0.04 3.22 2.92 2gbwB1 LYS 157 H -0.06 0.73 0.33 -0.55 8.42 8.87 2gbwB1 LYS 157 HA -0.17 0.37 1.12 -0.75 4.32 4.88 2gbwB1 LYS 157 HB2 0.06 -0.03 0.04 -0.04 1.87 1.89 2gbwB1 LYS 157 HB3 -0.08 -0.04 0.18 -0.04 1.79 1.81 2gbwB1 LYS 157 HG2 -0.36 -0.01 -0.20 -0.04 1.46 0.84 2gbwB1 LYS 157 HG3 -0.85 0.05 0.03 -0.04 1.46 0.64 2gbwB1 LYS 157 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.56 2gbwB1 LYS 157 HD3 -0.11 -0.04 -0.05 -0.04 1.68 1.44 2gbwB1 LYS 157 HE2 -0.28 -0.02 -0.09 -0.04 2.99 2.57 2gbwB1 LYS 157 HE3 -1.32 0.03 -0.07 -0.04 2.99 1.59 2gbwB1 LEU 158 H -0.29 0.69 0.43 -0.55 8.37 8.65 2gbwB1 LEU 158 HA -0.14 0.24 0.97 -0.75 4.35 4.67 2gbwB1 LEU 158 HB2 -0.21 -0.02 0.14 -0.04 1.64 1.51 2gbwB1 LEU 158 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.40 2gbwB1 LEU 158 HG -0.37 -0.03 -0.31 -0.04 1.64 0.89 2gbwB1 LEU 158 HD13 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2gbwB1 LEU 158 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 2gbwB1 ILE 159 H -0.08 0.73 0.31 -0.55 8.25 8.65 2gbwB1 ILE 159 HA -0.02 0.19 0.84 -0.75 4.18 4.44 2gbwB1 ILE 159 HB -0.10 -0.12 0.21 -0.04 1.89 1.84 2gbwB1 ILE 159 HG12 -0.08 0.06 -0.13 -0.04 1.49 1.29 2gbwB1 ILE 159 HG13 -0.13 -0.09 -0.41 -0.04 1.21 0.54 2gbwB1 ILE 159 HG23 -0.26 0.03 -0.09 -0.04 0.93 0.56 2gbwB1 ILE 159 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 2gbwB1 LEU 160 H 0.02 0.25 0.17 -0.55 8.37 8.26 2gbwB1 LEU 160 HA 0.01 0.05 0.62 -0.75 4.35 4.28 2gbwB1 LEU 160 HB2 0.04 0.06 0.13 -0.04 1.64 1.84 2gbwB1 LEU 160 HB3 0.04 -0.02 0.00 -0.04 1.64 1.63 2gbwB1 LEU 160 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 2gbwB1 LEU 160 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 2gbwB1 LEU 160 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2gbwB1 ASP 161 H 0.02 0.50 0.40 -0.55 8.40 8.78 2gbwB1 ASP 161 HA -0.04 0.16 0.51 -0.75 4.63 4.51 2gbwB1 ASP 161 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 2gbwB1 ASP 161 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 2gbwB1 ALA 162 H 0.03 0.06 -0.05 -0.55 8.40 7.90 2gbwB1 ALA 162 HA 0.00 0.09 0.66 -0.75 4.34 4.34 2gbwB1 ALA 162 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 2gbwB1 ARG 163 H 0.01 0.12 0.15 -0.55 8.46 8.18 2gbwB1 ARG 163 HA 0.03 0.17 0.48 -0.75 4.34 4.27 2gbwB1 ARG 163 HB2 0.02 0.05 0.09 -0.04 1.90 2.02 2gbwB1 ARG 163 HB3 0.01 -0.08 0.12 -0.04 1.80 1.82 2gbwB1 ARG 163 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 2gbwB1 ARG 163 HG3 0.02 -0.01 -0.27 -0.04 1.67 1.37 2gbwB1 ARG 163 HD2 0.04 0.05 0.12 -0.04 3.22 3.39 2gbwB1 ARG 163 HD3 0.04 0.07 0.09 -0.04 3.22 3.37 2gbwB1 VAL 164 H 0.01 0.07 -0.04 -0.55 8.24 7.73 2gbwB1 VAL 164 HA 0.02 0.15 0.78 -0.75 4.13 4.32 2gbwB1 VAL 164 HB 0.00 -0.05 0.10 -0.04 2.12 2.14 2gbwB1 VAL 164 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 2gbwB1 VAL 164 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 2gbwB1 THR 165 H 0.03 0.18 0.01 -0.55 8.28 7.95 2gbwB1 THR 165 HA 0.07 0.03 0.35 -0.75 4.39 4.09 2gbwB1 THR 165 HB 0.05 0.03 0.08 -0.04 4.32 4.44 2gbwB1 THR 165 HG23 0.19 -0.02 -0.22 -0.04 1.22 1.12 2gbwB1 GLN 166 H -0.01 0.16 0.08 -0.55 8.47 8.15 2gbwB1 GLN 166 HA -0.00 0.17 0.74 -0.75 4.36 4.51 2gbwB1 GLN 166 HB2 -0.08 -0.01 0.25 -0.04 2.15 2.27 2gbwB1 GLN 166 HB3 -0.04 -0.00 0.16 -0.04 2.02 2.10 2gbwB1 GLN 166 HG2 -0.02 0.03 -0.15 -0.04 2.40 2.22 2gbwB1 GLN 166 HG3 -0.03 0.08 0.03 -0.04 2.39 2.43 2gbwB1 GLN 166 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 2gbwB1 GLN 166 HE22 -0.03 0.02 0.04 -0.04 7.69 7.68 2gbwB1 ASP 167 H 0.05 0.56 -0.32 -0.55 8.40 8.13 2gbwB1 ASP 167 HA 0.03 0.07 0.35 -0.75 4.63 4.32 2gbwB1 ASP 167 HB2 0.13 0.08 -0.22 -0.04 2.71 2.65 2gbwB1 ASP 167 HB3 0.24 0.05 -0.17 -0.04 2.70 2.78 2gbwB1 LYS 168 H 0.04 0.14 0.07 -0.55 8.42 8.12 2gbwB1 LYS 168 HA 0.03 0.09 0.49 -0.75 4.32 4.18 2gbwB1 LYS 168 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 2gbwB1 LYS 168 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 2gbwB1 LYS 168 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 2gbwB1 LYS 168 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2gbwB1 LYS 168 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 2gbwB1 LYS 168 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2gbwB1 LYS 168 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2gbwB1 LYS 168 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2gbwB1 ASN 169 H 0.09 0.19 -0.19 -0.55 8.53 8.08 2gbwB1 ASN 169 HA 0.03 0.19 0.49 -0.75 4.76 4.71 2gbwB1 ASN 169 HB2 0.05 -0.06 0.07 -0.04 2.88 2.91 2gbwB1 ASN 169 HB3 0.03 0.16 -0.25 -0.04 2.79 2.69 2gbwB1 ASN 169 HD21 0.04 0.07 -0.13 -0.04 7.03 6.97 2gbwB1 ASN 169 HD22 0.03 0.03 -0.22 -0.04 7.74 7.54 2gbwB1 LEU 170 H -0.04 0.21 0.00 -0.55 8.37 8.01 2gbwB1 LEU 170 HA -0.17 0.19 0.60 -0.75 4.35 4.22 2gbwB1 LEU 170 HB2 -0.14 0.02 0.05 -0.04 1.64 1.54 2gbwB1 LEU 170 HB3 -0.34 0.03 0.15 -0.04 1.64 1.43 2gbwB1 LEU 170 HG -0.02 -0.03 -0.33 -0.04 1.64 1.23 2gbwB1 LEU 170 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2gbwB1 LEU 170 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.58 2gbwB1 TYR 171 H 0.07 0.10 -0.33 -0.55 8.29 7.58 2gbwB1 TYR 171 HA -0.22 0.15 0.43 -0.75 4.56 4.17 2gbwB1 TYR 171 HB2 -0.10 -0.07 0.02 -0.04 3.06 2.86 2gbwB1 TYR 171 HB3 -0.09 0.03 0.11 -0.04 2.98 2.99 2gbwB1 TYR 171 HD2 -0.19 -0.02 -0.10 -0.04 7.15 6.80 2gbwB1 TYR 171 HE2 -0.16 0.03 -0.06 -0.04 6.85 6.61 2gbwB1 PHE 172 H -0.74 0.62 -0.16 -0.55 8.34 7.50 2gbwB1 PHE 172 HA -0.41 0.09 0.37 -0.75 4.62 3.92 2gbwB1 PHE 172 HB2 -0.14 0.04 -0.06 -0.04 3.15 2.95 2gbwB1 PHE 172 HB3 -0.13 0.08 -0.18 -0.04 3.06 2.79 2gbwB1 PHE 172 HD2 -0.13 0.07 -0.55 -0.04 7.28 6.63 2gbwB1 PHE 172 HE2 -0.34 0.00 -0.21 -0.04 7.38 6.79 2gbwB1 PHE 172 HZ -0.64 -0.04 -0.16 -0.04 7.32 6.44 2gbwB1 PHE 173 H -0.34 0.14 0.02 -0.55 8.34 7.61 2gbwB1 PHE 173 HA -0.36 0.16 0.72 -0.75 4.62 4.38 2gbwB1 PHE 173 HB2 -1.59 -0.03 -0.05 -0.04 3.15 1.44 2gbwB1 PHE 173 HB3 -0.80 0.09 -0.06 -0.04 3.06 2.25 2gbwB1 PHE 173 HD2 -0.60 0.01 -0.08 -0.04 7.28 6.56 2gbwB1 PHE 173 HE2 -0.47 0.01 -0.11 -0.04 7.38 6.76 2gbwB1 PHE 173 HZ -0.13 0.00 -0.29 -0.04 7.32 6.85 2gbwB1 CYS 174 H 0.15 0.19 -0.06 -0.55 8.50 8.23 2gbwB1 CYS 174 HA 0.11 0.20 0.30 -0.75 4.58 4.44 2gbwB1 CYS 174 HB2 -0.00 0.01 -0.10 -0.04 2.97 2.84 2gbwB1 CYS 174 HB3 0.09 0.01 -0.10 -0.04 2.97 2.93