============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 120.011 7.213 -6.306 -99.200 -91.000 TRP 4 1.040 113.140 3.444 -7.047 -99.200 -91.000 TRP6 4 1.020 111.466 4.837 -7.956 -99.200 -91.000 TRP 13 1.040 112.470 -10.112 2.721 -99.200 -91.000 TRP6 13 1.020 112.436 -12.318 1.895 -99.200 -91.000 TRP 15 1.040 120.329 -6.786 6.627 -99.200 -91.000 TRP6 15 1.020 120.049 -5.895 4.458 -99.200 -91.000 TRP 28 1.040 108.105 -5.184 -2.891 -99.200 -91.000 TRP6 28 1.020 108.819 -6.205 -0.886 -99.200 -91.000 HIS 34 0.900 96.234 -0.437 -8.904 -99.200 -91.000 HIS 39 0.900 105.823 6.055 -6.255 -99.200 -91.000 PHE 50 1.000 117.965 5.155 1.459 -99.200 -91.000 TYR 51 0.840 115.187 -4.987 4.329 -99.200 -91.000 TYR 52 0.840 111.316 2.549 7.751 -99.200 -91.000 HIS 53 0.900 114.005 -5.048 9.059 -99.200 -91.000 TYR 71 0.840 108.726 -10.846 -13.294 -99.200 -91.000 PHE 81 1.000 97.081 -6.235 -9.291 -99.200 -91.000 TYR 115 0.840 102.300 11.691 1.647 -99.200 -91.000 TRP 128 1.040 121.345 6.355 -2.192 -99.200 -91.000 TRP6 128 1.020 119.918 4.482 -2.097 -99.200 -91.000 HIS 140 0.900 137.567 7.566 6.381 -99.200 -91.000 HIS 141 0.900 139.071 2.125 0.120 -99.200 -91.000 HIS 142 0.900 136.648 6.716 -2.378 -99.200 -91.000 HIS 143 0.900 140.872 11.312 0.720 -99.200 -91.000 HIS 144 0.900 143.378 5.282 4.815 -99.200 -91.000 HIS 145 0.900 151.061 10.224 0.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbsA1 VAL 1 HA -0.13 -0.07 -0.02 -0.75 4.13 3.16 2gbsA1 VAL 1 HB -0.09 0.03 -0.04 -0.04 2.12 1.98 2gbsA1 VAL 1 HG13 -0.10 -0.02 0.07 -0.04 0.97 0.88 2gbsA1 VAL 1 HG23 -0.22 0.02 -0.07 -0.04 0.95 0.63 2gbsA1 ALA 2 H -0.15 0.05 0.16 -0.55 8.40 7.91 2gbsA1 ALA 2 HA -0.78 0.17 0.75 -0.75 4.34 3.73 2gbsA1 ALA 2 HB3 -0.53 -0.00 0.05 -0.04 1.41 0.89 2gbsA1 TYR 3 H -0.83 0.21 0.25 -0.55 8.29 7.37 2gbsA1 TYR 3 HA -0.65 0.50 1.22 -0.75 4.56 4.87 2gbsA1 TYR 3 HB2 -0.29 0.26 0.10 -0.04 3.06 3.09 2gbsA1 TYR 3 HB3 -0.33 -0.03 0.05 -0.04 2.98 2.64 2gbsA1 TYR 3 HD2 -1.37 0.02 -0.04 -0.04 7.15 5.72 2gbsA1 TYR 3 HE2 -0.56 -0.01 -0.04 -0.04 6.85 6.20 2gbsA1 TRP 4 H 0.14 0.64 0.56 -0.55 7.97 8.76 2gbsA1 TRP 4 HA 0.15 0.18 1.11 -0.75 4.62 5.31 2gbsA1 TRP 4 HB2 0.06 -0.07 -0.10 -0.04 3.23 3.07 2gbsA1 TRP 4 HB3 0.10 0.03 0.09 -0.04 3.23 3.42 2gbsA1 TRP 4 HD1 -0.07 0.04 -0.35 -0.04 7.22 6.80 2gbsA1 TRP 4 HE1 -0.10 -0.05 -0.15 -0.04 10.20 9.86 2gbsA1 TRP 4 HE3 0.15 0.07 -0.20 -0.04 7.59 7.56 2gbsA1 TRP 4 HZ2 -0.06 0.08 -0.26 -0.04 7.44 7.16 2gbsA1 TRP 4 HZ3 -0.14 -0.05 -0.04 -0.04 7.13 6.85 2gbsA1 TRP 4 HH2 -0.08 -0.01 -0.02 -0.04 7.19 7.04 2gbsA1 LEU 5 H 0.44 0.52 0.29 -0.55 8.37 9.08 2gbsA1 LEU 5 HA 0.35 -0.06 0.92 -0.75 4.35 4.80 2gbsA1 LEU 5 HB2 0.38 -0.01 -0.20 -0.04 1.64 1.77 2gbsA1 LEU 5 HB3 0.21 -0.03 0.10 -0.04 1.64 1.87 2gbsA1 LEU 5 HG 0.25 0.01 0.09 -0.04 1.64 1.95 2gbsA1 LEU 5 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2gbsA1 LEU 5 HD23 -0.04 0.03 -0.30 -0.04 0.89 0.53 2gbsA1 VAL 6 H 0.17 0.53 0.29 -0.55 8.24 8.68 2gbsA1 VAL 6 HA 0.11 0.24 0.96 -0.75 4.13 4.68 2gbsA1 VAL 6 HB -0.18 0.03 -0.05 -0.04 2.12 1.87 2gbsA1 VAL 6 HG13 -0.19 -0.02 -0.18 -0.04 0.97 0.54 2gbsA1 VAL 6 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.69 2gbsA1 LYS 7 H 0.19 0.15 0.12 -0.55 8.42 8.32 2gbsA1 LYS 7 HA 0.23 0.34 1.06 -0.75 4.32 5.19 2gbsA1 LYS 7 HB2 0.18 -0.07 0.15 -0.04 1.87 2.09 2gbsA1 LYS 7 HB3 0.25 -0.08 -0.04 -0.04 1.79 1.88 2gbsA1 LYS 7 HG2 0.23 -0.04 -0.14 -0.04 1.46 1.47 2gbsA1 LYS 7 HG3 0.09 0.19 -0.11 -0.04 1.46 1.59 2gbsA1 LYS 7 HD2 0.09 -0.02 -0.13 -0.04 1.69 1.58 2gbsA1 LYS 7 HD3 0.16 -0.11 -0.06 -0.04 1.68 1.62 2gbsA1 LYS 7 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.98 2gbsA1 LYS 7 HE3 -0.29 -0.13 -0.07 -0.04 2.99 2.46 2gbsA1 SER 8 H 0.04 0.87 0.38 -0.55 8.46 9.20 2gbsA1 SER 8 HA 0.30 0.13 0.93 -0.75 4.49 5.10 2gbsA1 SER 8 HB2 0.32 0.00 -0.20 -0.04 3.95 4.03 2gbsA1 SER 8 HB3 -0.06 0.01 -0.06 -0.04 3.93 3.78 2gbsA1 GLU 9 H 0.22 0.17 0.18 -0.55 8.60 8.62 2gbsA1 GLU 9 HA 0.08 0.36 0.99 -0.75 4.29 4.96 2gbsA1 GLU 9 HB2 0.10 -0.04 0.18 -0.04 2.09 2.29 2gbsA1 GLU 9 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 2gbsA1 GLU 9 HG2 0.07 0.05 -0.30 -0.04 2.34 2.11 2gbsA1 GLU 9 HG3 0.10 -0.00 -0.07 -0.04 2.34 2.33 2gbsA1 PRO 10 HA 0.01 0.25 0.10 -0.51 4.44 4.28 2gbsA1 PRO 10 HB2 -0.17 0.02 -0.02 -0.04 2.28 2.06 2gbsA1 PRO 10 HB3 -0.76 -0.00 0.15 -0.04 2.02 1.36 2gbsA1 PRO 10 HG2 -0.14 -0.05 0.13 -0.04 2.03 1.93 2gbsA1 PRO 10 HG3 -0.35 0.28 0.20 -0.04 2.03 2.12 2gbsA1 PRO 10 HD2 -0.08 0.08 0.43 -0.04 3.68 4.07 2gbsA1 PRO 10 HD3 -0.30 0.21 0.40 -0.04 3.65 3.92 2gbsA1 SER 11 H 0.00 0.07 -0.37 -0.55 8.46 7.62 2gbsA1 SER 11 HA 0.02 0.12 0.47 -0.75 4.49 4.35 2gbsA1 SER 11 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2gbsA1 SER 11 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.88 2gbsA1 VAL 12 H 0.12 0.23 -0.29 -0.55 8.24 7.76 2gbsA1 VAL 12 HA 0.13 0.17 0.76 -0.75 4.13 4.44 2gbsA1 VAL 12 HB 0.20 -0.00 0.18 -0.04 2.12 2.45 2gbsA1 VAL 12 HG13 0.13 0.00 -0.06 -0.04 0.97 1.00 2gbsA1 VAL 12 HG23 0.07 -0.02 -0.03 -0.04 0.95 0.92 2gbsA1 TRP 13 H 0.35 0.66 0.12 -0.55 7.97 8.55 2gbsA1 TRP 13 HA 0.17 0.14 0.84 -0.75 4.62 5.02 2gbsA1 TRP 13 HB2 0.24 0.00 -0.17 -0.04 3.23 3.26 2gbsA1 TRP 13 HB3 0.35 -0.07 0.01 -0.04 3.23 3.48 2gbsA1 TRP 13 HD1 0.61 -0.07 -0.23 -0.04 7.22 7.49 2gbsA1 TRP 13 HE1 0.19 -0.04 -0.16 -0.04 10.20 10.15 2gbsA1 TRP 13 HE3 0.13 0.12 0.01 -0.04 7.59 7.81 2gbsA1 TRP 13 HZ2 0.08 0.02 -0.15 -0.04 7.44 7.34 2gbsA1 TRP 13 HZ3 0.08 0.01 -0.03 -0.04 7.13 7.15 2gbsA1 TRP 13 HH2 0.07 0.04 -0.08 -0.04 7.19 7.18 2gbsA1 SER 14 H -0.31 0.14 0.02 -0.55 8.46 7.77 2gbsA1 SER 14 HA 0.27 0.18 0.66 -0.75 4.49 4.85 2gbsA1 SER 14 HB2 -0.03 0.27 0.05 -0.04 3.95 4.20 2gbsA1 SER 14 HB3 -0.14 -0.13 0.03 -0.04 3.93 3.65 2gbsA1 TRP 15 H 0.38 0.17 0.15 -0.55 7.97 8.12 2gbsA1 TRP 15 HA -0.32 0.20 0.45 -0.75 4.62 4.19 2gbsA1 TRP 15 HB2 0.11 0.07 0.06 -0.04 3.23 3.43 2gbsA1 TRP 15 HB3 0.05 -0.03 0.16 -0.04 3.23 3.36 2gbsA1 TRP 15 HD1 -0.02 0.01 -0.05 -0.04 7.22 7.12 2gbsA1 TRP 15 HE1 -0.04 0.08 -0.04 -0.04 10.20 10.15 2gbsA1 TRP 15 HE3 -1.34 0.02 -0.08 -0.04 7.59 6.15 2gbsA1 TRP 15 HZ2 -0.04 0.04 -0.20 -0.04 7.44 7.20 2gbsA1 TRP 15 HZ3 -0.47 0.03 -0.21 -0.04 7.13 6.44 2gbsA1 TRP 15 HH2 -0.06 0.07 -0.20 -0.04 7.19 6.97 2gbsA1 ASP 16 H 0.02 0.15 0.08 -0.55 8.40 8.10 2gbsA1 ASP 16 HA -0.43 0.12 0.41 -0.75 4.63 3.98 2gbsA1 ASP 16 HB2 -0.11 0.00 0.02 -0.04 2.71 2.57 2gbsA1 ASP 16 HB3 -0.14 0.08 0.03 -0.04 2.70 2.63 2gbsA1 GLN 17 H -0.28 -0.03 -0.63 -0.55 8.47 6.99 2gbsA1 GLN 17 HA -0.35 0.10 0.27 -0.75 4.36 3.63 2gbsA1 GLN 17 HB2 -0.44 -0.06 -0.00 -0.04 2.15 1.61 2gbsA1 GLN 17 HB3 -0.94 0.32 -0.09 -0.04 2.02 1.27 2gbsA1 GLN 17 HG2 -1.12 -0.02 0.01 -0.04 2.40 1.23 2gbsA1 GLN 17 HG3 -1.88 0.06 -0.18 -0.04 2.39 0.35 2gbsA1 GLN 17 HE21 -0.19 0.02 -0.02 -0.04 6.97 6.74 2gbsA1 GLN 17 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.59 2gbsA1 GLN 18 H -0.51 0.32 -0.47 -0.55 8.47 7.28 2gbsA1 GLN 18 HA 0.05 0.15 0.53 -0.75 4.36 4.34 2gbsA1 GLN 18 HB2 0.33 0.03 -0.07 -0.04 2.15 2.40 2gbsA1 GLN 18 HB3 -0.37 0.08 0.00 -0.04 2.02 1.70 2gbsA1 GLN 18 HG2 0.20 -0.01 -0.26 -0.04 2.40 2.29 2gbsA1 GLN 18 HG3 -0.05 -0.08 -0.26 -0.04 2.39 1.96 2gbsA1 GLN 18 HE21 0.11 -0.11 -0.02 -0.04 6.97 6.90 2gbsA1 GLN 18 HE22 0.26 0.06 0.02 -0.04 7.69 7.99 2gbsA1 VAL 19 H -0.63 0.38 -0.10 -0.55 8.24 7.35 2gbsA1 VAL 19 HA -0.45 0.10 0.47 -0.75 4.13 3.50 2gbsA1 VAL 19 HB -0.47 0.01 0.16 -0.04 2.12 1.78 2gbsA1 VAL 19 HG13 -0.25 0.02 -0.07 -0.04 0.97 0.62 2gbsA1 VAL 19 HG23 -1.37 0.07 -0.09 -0.04 0.95 -0.48 2gbsA1 ALA 20 H -0.26 0.64 -0.10 -0.55 8.40 8.14 2gbsA1 ALA 20 HA -0.11 0.06 0.46 -0.75 4.34 3.99 2gbsA1 ALA 20 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 2gbsA1 LYS 21 H -0.11 0.13 -1.07 -0.55 8.42 6.82 2gbsA1 LYS 21 HA 0.01 0.16 0.83 -0.75 4.32 4.57 2gbsA1 LYS 21 HB2 0.12 0.07 0.13 -0.04 1.87 2.14 2gbsA1 LYS 21 HB3 0.14 -0.11 0.16 -0.04 1.79 1.94 2gbsA1 LYS 21 HG2 0.09 -0.01 -0.02 -0.04 1.46 1.48 2gbsA1 LYS 21 HG3 0.02 0.01 -0.19 -0.04 1.46 1.26 2gbsA1 LYS 21 HD2 0.27 0.13 -0.03 -0.04 1.69 2.02 2gbsA1 LYS 21 HD3 0.44 -0.04 -0.07 -0.04 1.68 1.97 2gbsA1 LYS 21 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.03 2gbsA1 LYS 21 HE3 0.43 -0.04 -0.03 -0.04 2.99 3.30 2gbsA1 GLY 22 H -0.07 0.41 -0.33 -0.55 8.43 7.89 2gbsA1 GLY 22 HA2 -0.03 -0.14 0.52 -0.51 4.01 3.85 2gbsA1 GLY 22 HA3 -0.05 0.17 0.43 -0.51 4.01 4.05 2gbsA1 ALA 23 H -0.01 0.13 -0.10 -0.55 8.40 7.87 2gbsA1 ALA 23 HA 0.01 0.17 0.56 -0.75 4.34 4.33 2gbsA1 ALA 23 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2gbsA1 ALA 24 H 0.02 0.02 -0.77 -0.55 8.40 7.13 2gbsA1 ALA 24 HA 0.03 0.13 0.74 -0.75 4.34 4.48 2gbsA1 ALA 24 HB3 0.05 -0.02 0.08 -0.04 1.41 1.47 2gbsA1 GLY 25 H 0.07 0.54 0.15 -0.55 8.43 8.64 2gbsA1 GLY 25 HA2 0.08 0.21 0.49 -0.51 4.01 4.28 2gbsA1 GLY 25 HA3 0.06 0.08 0.55 -0.51 4.01 4.20 2gbsA1 GLU 26 H 0.09 0.56 0.32 -0.55 8.60 9.03 2gbsA1 GLU 26 HA 0.07 0.18 0.87 -0.75 4.29 4.66 2gbsA1 GLU 26 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 2gbsA1 GLU 26 HB3 -0.15 0.02 -0.05 -0.04 1.99 1.77 2gbsA1 GLU 26 HG2 0.27 0.01 -0.33 -0.04 2.34 2.25 2gbsA1 GLU 26 HG3 0.21 -0.03 -0.08 -0.04 2.34 2.39 2gbsA1 ALA 27 H 0.04 0.17 0.11 -0.55 8.40 8.17 2gbsA1 ALA 27 HA 0.11 0.27 0.64 -0.75 4.34 4.61 2gbsA1 ALA 27 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 2gbsA1 TRP 28 H 0.21 0.83 0.34 -0.55 7.97 8.81 2gbsA1 TRP 28 HA -0.16 0.08 0.55 -0.75 4.62 4.34 2gbsA1 TRP 28 HB2 -0.08 0.07 0.15 -0.04 3.23 3.33 2gbsA1 TRP 28 HB3 -0.09 -0.10 0.28 -0.04 3.23 3.28 2gbsA1 TRP 28 HD1 -0.08 -0.02 -0.02 -0.04 7.22 7.06 2gbsA1 TRP 28 HE1 -0.04 -0.06 -0.05 -0.04 10.20 10.01 2gbsA1 TRP 28 HE3 -0.24 0.03 -0.14 -0.04 7.59 7.19 2gbsA1 TRP 28 HZ2 -0.00 0.07 -0.06 -0.04 7.44 7.41 2gbsA1 TRP 28 HZ3 -0.49 0.00 -0.10 -0.04 7.13 6.49 2gbsA1 TRP 28 HH2 -0.01 -0.04 -0.08 -0.04 7.19 7.03 2gbsA1 THR 29 H -0.22 0.42 0.22 -0.55 8.28 8.15 2gbsA1 THR 29 HA -0.17 0.15 0.65 -0.75 4.39 4.26 2gbsA1 THR 29 HB -0.15 -0.12 0.05 -0.04 4.32 4.05 2gbsA1 THR 29 HG23 -0.10 0.00 -0.17 -0.04 1.22 0.91 2gbsA1 GLY 30 H -0.23 0.12 0.11 -0.55 8.43 7.89 2gbsA1 GLY 30 HA2 -0.30 0.02 0.26 -0.51 4.01 3.48 2gbsA1 GLY 30 HA3 -0.28 0.15 0.44 -0.51 4.01 3.81 2gbsA1 VAL 31 H -0.26 0.10 -0.22 -0.55 8.24 7.31 2gbsA1 VAL 31 HA -0.24 0.06 0.62 -0.75 4.13 3.82 2gbsA1 VAL 31 HB -0.07 -0.03 0.04 -0.04 2.12 2.02 2gbsA1 VAL 31 HG13 -0.23 0.02 -0.14 -0.04 0.97 0.59 2gbsA1 VAL 31 HG23 -0.05 -0.01 0.15 -0.04 0.95 1.01 2gbsA1 ARG 32 H -0.24 0.33 0.23 -0.55 8.46 8.23 2gbsA1 ARG 32 HA -0.35 0.17 0.61 -0.75 4.34 4.02 2gbsA1 ARG 32 HB2 -0.18 0.00 0.09 -0.04 1.90 1.77 2gbsA1 ARG 32 HB3 -0.37 0.03 0.00 -0.04 1.80 1.42 2gbsA1 ARG 32 HG2 -0.19 0.05 0.16 -0.04 1.67 1.64 2gbsA1 ARG 32 HG3 -0.13 -0.03 -0.09 -0.04 1.67 1.37 2gbsA1 ARG 32 HD2 -0.12 0.00 0.03 -0.04 3.22 3.09 2gbsA1 ARG 32 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.06 2gbsA1 ASN 33 H -0.13 0.03 -0.07 -0.55 8.53 7.81 2gbsA1 ASN 33 HA -0.10 0.14 0.74 -0.75 4.76 4.78 2gbsA1 ASN 33 HB2 -0.06 0.11 0.15 -0.04 2.88 3.04 2gbsA1 ASN 33 HB3 -0.05 -0.02 0.19 -0.04 2.79 2.86 2gbsA1 ASN 33 HD21 -0.03 0.09 0.09 -0.04 7.03 7.14 2gbsA1 ASN 33 HD22 -0.02 0.05 0.07 -0.04 7.74 7.79 2gbsA1 HIS 34 H -0.02 0.23 0.21 -0.55 8.41 8.29 2gbsA1 HIS 34 HA 0.05 0.17 0.30 -0.75 4.63 4.39 2gbsA1 HIS 34 HB2 0.02 -0.02 0.15 -0.04 3.26 3.37 2gbsA1 HIS 34 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 2gbsA1 HIS 34 HD2 0.02 -0.03 0.07 -0.04 6.97 6.99 2gbsA1 HIS 34 HE1 -0.25 0.05 0.00 -0.04 7.75 7.51 2gbsA1 SER 35 H 0.05 0.06 -0.09 -0.55 8.46 7.92 2gbsA1 SER 35 HA 0.05 0.16 0.50 -0.75 4.49 4.44 2gbsA1 SER 35 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 2gbsA1 SER 35 HB3 -0.06 -0.08 0.10 -0.04 3.93 3.84 2gbsA1 ALA 36 H -0.04 0.03 -0.17 -0.55 8.40 7.67 2gbsA1 ALA 36 HA -0.14 0.16 0.46 -0.75 4.34 4.07 2gbsA1 ALA 36 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2gbsA1 LYS 37 H 0.03 0.38 -0.22 -0.55 8.42 8.06 2gbsA1 LYS 37 HA 0.04 0.05 0.36 -0.75 4.32 4.01 2gbsA1 LYS 37 HB2 0.11 0.09 0.06 -0.04 1.87 2.09 2gbsA1 LYS 37 HB3 0.15 0.01 0.14 -0.04 1.79 2.06 2gbsA1 LYS 37 HG2 0.08 0.03 -0.26 -0.04 1.46 1.27 2gbsA1 LYS 37 HG3 0.08 -0.04 0.01 -0.04 1.46 1.47 2gbsA1 LYS 37 HD2 0.31 0.01 0.06 -0.04 1.69 2.02 2gbsA1 LYS 37 HD3 0.36 -0.02 -0.00 -0.04 1.68 1.97 2gbsA1 LYS 37 HE2 0.05 -0.13 -0.04 -0.04 2.99 2.82 2gbsA1 LYS 37 HE3 -0.06 0.34 0.18 -0.04 2.99 3.41 2gbsA1 LEU 38 H 0.09 0.56 -0.23 -0.55 8.37 8.24 2gbsA1 LEU 38 HA 0.05 0.03 0.34 -0.75 4.35 4.02 2gbsA1 LEU 38 HB2 0.09 0.07 0.17 -0.04 1.64 1.93 2gbsA1 LEU 38 HB3 0.22 0.12 0.18 -0.04 1.64 2.12 2gbsA1 LEU 38 HG 0.10 -0.00 -0.13 -0.04 1.64 1.56 2gbsA1 LEU 38 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2gbsA1 LEU 38 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 2gbsA1 HIS 39 H 0.18 0.40 -0.30 -0.55 8.41 8.14 2gbsA1 HIS 39 HA -0.07 0.05 0.44 -0.75 4.63 4.30 2gbsA1 HIS 39 HB2 -0.09 0.11 0.08 -0.04 3.26 3.33 2gbsA1 HIS 39 HB3 -0.24 -0.06 -0.09 -0.04 3.20 2.75 2gbsA1 HIS 39 HD2 0.36 -0.11 -0.28 -0.04 6.97 6.89 2gbsA1 HIS 39 HE1 0.08 -0.06 0.01 -0.04 7.75 7.73 2gbsA1 MET 40 H -0.07 0.41 -0.27 -0.55 8.47 8.00 2gbsA1 MET 40 HA -0.44 0.02 0.41 -0.75 4.52 3.75 2gbsA1 MET 40 HB2 -0.07 -0.01 0.04 -0.04 2.15 2.07 2gbsA1 MET 40 HB3 -0.04 0.10 0.05 -0.04 2.03 2.10 2gbsA1 MET 40 HG2 -0.06 0.03 -0.12 -0.04 2.63 2.43 2gbsA1 MET 40 HG3 -0.13 -0.04 0.01 -0.04 2.56 2.35 2gbsA1 MET 40 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 2gbsA1 VAL 41 H -0.07 0.36 -0.36 -0.55 8.24 7.63 2gbsA1 VAL 41 HA -0.04 0.06 0.53 -0.75 4.13 3.93 2gbsA1 VAL 41 HB -0.01 0.14 0.08 -0.04 2.12 2.30 2gbsA1 VAL 41 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 2gbsA1 VAL 41 HG23 -0.00 0.08 -0.05 -0.04 0.95 0.94 2gbsA1 ALA 42 H -0.12 0.21 -0.38 -0.55 8.40 7.56 2gbsA1 ALA 42 HA 0.04 0.06 0.46 -0.75 4.34 4.16 2gbsA1 ALA 42 HB3 0.16 0.01 0.06 -0.04 1.41 1.61 2gbsA1 MET 43 H -0.25 0.08 -0.55 -0.55 8.47 7.20 2gbsA1 MET 43 HA 0.11 -0.05 0.42 -0.75 4.52 4.25 2gbsA1 MET 43 HB2 -0.21 0.24 0.07 -0.04 2.15 2.21 2gbsA1 MET 43 HB3 -0.15 -0.04 -0.02 -0.04 2.03 1.78 2gbsA1 MET 43 HG2 -1.32 -0.07 -0.08 -0.04 2.63 1.12 2gbsA1 MET 43 HG3 -1.04 0.21 0.08 -0.04 2.56 1.77 2gbsA1 MET 43 HE3 -0.75 -0.02 -0.23 -0.04 2.10 1.06 2gbsA1 ARG 44 H 0.07 0.11 0.19 -0.55 8.46 8.28 2gbsA1 ARG 44 HA 0.02 0.12 0.62 -0.75 4.34 4.34 2gbsA1 ARG 44 HB2 0.02 0.12 -0.01 -0.04 1.90 1.99 2gbsA1 ARG 44 HB3 0.01 -0.12 0.14 -0.04 1.80 1.79 2gbsA1 ARG 44 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 2gbsA1 ARG 44 HG3 0.03 0.16 -0.32 -0.04 1.67 1.50 2gbsA1 ARG 44 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2gbsA1 ARG 44 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2gbsA1 ARG 45 H 0.01 0.11 0.03 -0.55 8.46 8.07 2gbsA1 ARG 45 HA 0.02 0.15 0.32 -0.75 4.34 4.08 2gbsA1 ARG 45 HB2 0.01 -0.09 -0.02 -0.04 1.90 1.76 2gbsA1 ARG 45 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 2gbsA1 ARG 45 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 2gbsA1 ARG 45 HG3 0.02 -0.14 -0.21 -0.04 1.67 1.29 2gbsA1 ARG 45 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 2gbsA1 ARG 45 HD3 0.01 0.12 -0.04 -0.04 3.22 3.28 2gbsA1 GLY 46 H 0.01 0.60 0.40 -0.55 8.43 8.90 2gbsA1 GLY 46 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 2gbsA1 GLY 46 HA3 -0.02 0.19 0.91 -0.51 4.01 4.58 2gbsA1 ASP 47 H 0.01 0.43 0.01 -0.55 8.40 8.30 2gbsA1 ASP 47 HA -0.10 0.06 0.72 -0.75 4.63 4.56 2gbsA1 ASP 47 HB2 0.10 0.16 0.26 -0.04 2.71 3.18 2gbsA1 ASP 47 HB3 0.39 0.01 -0.00 -0.04 2.70 3.06 2gbsA1 ARG 48 H -0.22 0.68 0.45 -0.55 8.46 8.82 2gbsA1 ARG 48 HA 0.07 0.27 1.27 -0.75 4.34 5.20 2gbsA1 ARG 48 HB2 -0.51 -0.03 0.16 -0.04 1.90 1.48 2gbsA1 ARG 48 HB3 0.07 -0.02 0.09 -0.04 1.80 1.91 2gbsA1 ARG 48 HG2 0.05 -0.01 -0.07 -0.04 1.67 1.60 2gbsA1 ARG 48 HG3 -0.09 0.20 -0.23 -0.04 1.67 1.51 2gbsA1 ARG 48 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2gbsA1 ARG 48 HD3 0.19 -0.06 -0.05 -0.04 3.22 3.26 2gbsA1 ALA 49 H 0.24 0.77 0.39 -0.55 8.40 9.25 2gbsA1 ALA 49 HA 0.39 0.20 1.03 -0.75 4.34 5.21 2gbsA1 ALA 49 HB3 0.24 -0.03 -0.23 -0.04 1.41 1.35 2gbsA1 PHE 50 H 0.35 0.49 0.36 -0.55 8.34 8.99 2gbsA1 PHE 50 HA 0.06 0.18 0.96 -0.75 4.62 5.07 2gbsA1 PHE 50 HB2 0.08 -0.05 0.28 -0.04 3.15 3.43 2gbsA1 PHE 50 HB3 -0.01 -0.01 -0.01 -0.04 3.06 3.00 2gbsA1 PHE 50 HD2 -0.14 0.03 0.00 -0.04 7.28 7.13 2gbsA1 PHE 50 HE2 -0.47 -0.03 -0.09 -0.04 7.38 6.75 2gbsA1 PHE 50 HZ -0.77 0.08 0.11 -0.04 7.32 6.71 2gbsA1 TYR 51 H 0.26 0.72 0.34 -0.55 8.29 9.06 2gbsA1 TYR 51 HA 0.10 0.14 0.75 -0.75 4.56 4.80 2gbsA1 TYR 51 HB2 0.17 0.02 -0.13 -0.04 3.06 3.09 2gbsA1 TYR 51 HB3 -0.21 -0.12 0.16 -0.04 2.98 2.77 2gbsA1 TYR 51 HD2 -0.16 -0.08 -0.10 -0.04 7.15 6.77 2gbsA1 TYR 51 HE2 -0.04 -0.03 -0.19 -0.04 6.85 6.55 2gbsA1 TYR 52 H 0.01 0.67 0.29 -0.55 8.29 8.71 2gbsA1 TYR 52 HA -0.15 0.13 0.83 -0.75 4.56 4.61 2gbsA1 TYR 52 HB2 -0.04 -0.06 -0.12 -0.04 3.06 2.80 2gbsA1 TYR 52 HB3 -0.02 0.21 0.10 -0.04 2.98 3.23 2gbsA1 TYR 52 HD2 -0.04 -0.06 -0.29 -0.04 7.15 6.71 2gbsA1 TYR 52 HE2 -0.01 -0.01 -0.25 -0.04 6.85 6.54 2gbsA1 HIS 53 H -0.41 0.76 0.35 -0.55 8.41 8.56 2gbsA1 HIS 53 HA -0.21 0.49 0.97 -0.75 4.63 5.13 2gbsA1 HIS 53 HB2 -0.22 -0.00 0.30 -0.04 3.26 3.31 2gbsA1 HIS 53 HB3 -0.14 0.15 0.17 -0.04 3.20 3.33 2gbsA1 HIS 53 HD2 -0.01 0.32 -0.03 -0.04 6.97 7.20 2gbsA1 HIS 53 HE1 0.29 -0.18 0.06 -0.04 7.75 7.87 2gbsA1 SER 54 H 0.05 0.54 0.12 -0.55 8.46 8.63 2gbsA1 SER 54 HA -0.03 0.15 0.74 -0.75 4.49 4.60 2gbsA1 SER 54 HB2 0.23 0.06 -0.10 -0.04 3.95 4.10 2gbsA1 SER 54 HB3 0.12 -0.04 -0.17 -0.04 3.93 3.79 2gbsA1 ASN 55 H 0.05 0.20 0.03 -0.55 8.53 8.26 2gbsA1 ASN 55 HA 0.02 0.07 0.37 -0.75 4.76 4.46 2gbsA1 ASN 55 HB2 0.03 -0.02 -0.17 -0.04 2.88 2.68 2gbsA1 ASN 55 HB3 0.00 0.04 0.34 -0.04 2.79 3.14 2gbsA1 ASN 55 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 2gbsA1 ASN 55 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2gbsA1 GLU 56 H -0.04 0.55 0.27 -0.55 8.60 8.84 2gbsA1 GLU 56 HA -0.03 0.16 0.86 -0.75 4.29 4.53 2gbsA1 GLU 56 HB2 -0.08 -0.04 0.21 -0.04 2.09 2.14 2gbsA1 GLU 56 HB3 -0.05 0.04 0.03 -0.04 1.99 1.97 2gbsA1 GLU 56 HG2 -0.02 0.08 -0.09 -0.04 2.34 2.27 2gbsA1 GLU 56 HG3 -0.02 -0.08 -0.06 -0.04 2.34 2.14 2gbsA1 GLY 57 H -0.04 0.25 -0.05 -0.55 8.43 8.05 2gbsA1 GLY 57 HA2 -0.05 0.03 0.31 -0.51 4.01 3.80 2gbsA1 GLY 57 HA3 -0.06 0.20 0.83 -0.51 4.01 4.47 2gbsA1 LYS 58 H -0.15 0.24 -0.53 -0.55 8.42 7.42 2gbsA1 LYS 58 HA -0.46 0.29 0.39 -0.75 4.32 3.79 2gbsA1 LYS 58 HB2 -0.02 0.13 0.08 -0.04 1.87 2.02 2gbsA1 LYS 58 HB3 0.09 -0.05 0.21 -0.04 1.79 2.00 2gbsA1 LYS 58 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 2gbsA1 LYS 58 HG3 -0.02 -0.03 -0.37 -0.04 1.46 1.00 2gbsA1 LYS 58 HD2 0.06 -0.00 0.01 -0.04 1.69 1.72 2gbsA1 LYS 58 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 2gbsA1 LYS 58 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2gbsA1 LYS 58 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 2gbsA1 GLU 59 H -0.53 0.32 0.10 -0.55 8.60 7.95 2gbsA1 GLU 59 HA -0.07 0.31 0.78 -0.75 4.29 4.56 2gbsA1 GLU 59 HB2 -0.09 -0.00 -0.50 -0.04 2.09 1.45 2gbsA1 GLU 59 HB3 -0.08 0.06 -0.42 -0.04 1.99 1.52 2gbsA1 GLU 59 HG2 -0.09 -0.15 -0.27 -0.04 2.34 1.78 2gbsA1 GLU 59 HG3 -0.08 -0.03 -0.19 -0.04 2.34 2.00 2gbsA1 ILE 60 H -0.04 0.83 0.21 -0.55 8.25 8.70 2gbsA1 ILE 60 HA -0.07 0.23 0.91 -0.75 4.18 4.50 2gbsA1 ILE 60 HB -0.19 -0.02 0.22 -0.04 1.89 1.86 2gbsA1 ILE 60 HG12 0.15 -0.01 -0.15 -0.04 1.49 1.44 2gbsA1 ILE 60 HG13 0.17 0.07 -0.01 -0.04 1.21 1.39 2gbsA1 ILE 60 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.62 2gbsA1 ILE 60 HD13 -0.54 -0.00 -0.04 -0.04 0.88 0.26 2gbsA1 VAL 61 H -0.22 0.59 0.39 -0.55 8.24 8.44 2gbsA1 VAL 61 HA -0.27 0.18 0.85 -0.75 4.13 4.13 2gbsA1 VAL 61 HB -0.57 0.01 0.11 -0.04 2.12 1.63 2gbsA1 VAL 61 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.65 2gbsA1 VAL 61 HG23 -0.70 0.02 -0.01 -0.04 0.95 0.21 2gbsA1 GLY 62 H -0.30 0.22 0.24 -0.55 8.43 8.05 2gbsA1 GLY 62 HA2 -0.25 0.08 0.75 -0.51 4.01 4.08 2gbsA1 GLY 62 HA3 -1.11 0.04 0.27 -0.51 4.01 2.70 2gbsA1 ILE 63 H 0.20 0.65 0.32 -0.55 8.25 8.86 2gbsA1 ILE 63 HA 0.21 0.18 1.08 -0.75 4.18 4.89 2gbsA1 ILE 63 HB 0.23 -0.07 0.25 -0.04 1.89 2.26 2gbsA1 ILE 63 HG12 -0.04 0.00 -0.06 -0.04 1.49 1.35 2gbsA1 ILE 63 HG13 0.07 -0.06 -0.13 -0.04 1.21 1.04 2gbsA1 ILE 63 HG23 0.46 0.02 -0.06 -0.04 0.93 1.31 2gbsA1 ILE 63 HD13 0.17 0.01 -0.04 -0.04 0.88 0.98 2gbsA1 ALA 64 H 0.29 0.70 0.39 -0.55 8.40 9.24 2gbsA1 ALA 64 HA 0.21 0.30 1.20 -0.75 4.34 5.29 2gbsA1 ALA 64 HB3 0.20 -0.04 -0.04 -0.04 1.41 1.49 2gbsA1 GLU 65 H 0.11 0.47 0.32 -0.55 8.60 8.95 2gbsA1 GLU 65 HA 0.08 0.33 1.12 -0.75 4.29 5.06 2gbsA1 GLU 65 HB2 0.09 -0.05 -0.15 -0.04 2.09 1.94 2gbsA1 GLU 65 HB3 0.06 -0.02 -0.04 -0.04 1.99 1.95 2gbsA1 GLU 65 HG2 0.03 0.09 -0.11 -0.04 2.34 2.31 2gbsA1 GLU 65 HG3 0.03 0.11 -0.11 -0.04 2.34 2.32 2gbsA1 ILE 66 H 0.04 0.80 0.31 -0.55 8.25 8.85 2gbsA1 ILE 66 HA 0.02 0.27 0.84 -0.75 4.18 4.56 2gbsA1 ILE 66 HB 0.02 0.07 0.27 -0.04 1.89 2.21 2gbsA1 ILE 66 HG12 0.04 0.19 -0.01 -0.04 1.49 1.67 2gbsA1 ILE 66 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.08 2gbsA1 ILE 66 HG23 0.01 -0.07 -0.17 -0.04 0.93 0.65 2gbsA1 ILE 66 HD13 -0.07 -0.03 -0.22 -0.04 0.88 0.52 2gbsA1 ILE 67 H 0.04 0.79 0.33 -0.55 8.25 8.85 2gbsA1 ILE 67 HA 0.02 0.15 0.90 -0.75 4.18 4.49 2gbsA1 ILE 67 HB 0.03 0.01 0.10 -0.04 1.89 1.99 2gbsA1 ILE 67 HG12 0.04 0.06 -0.26 -0.04 1.49 1.28 2gbsA1 ILE 67 HG13 0.05 -0.05 -0.23 -0.04 1.21 0.93 2gbsA1 ILE 67 HG23 0.03 0.01 -0.23 -0.04 0.93 0.71 2gbsA1 ILE 67 HD13 0.04 0.01 -0.24 -0.04 0.88 0.65 2gbsA1 ARG 68 H 0.05 0.18 0.07 -0.55 8.46 8.21 2gbsA1 ARG 68 HA 0.03 0.10 0.48 -0.75 4.34 4.19 2gbsA1 ARG 68 HB2 0.05 0.05 -0.17 -0.04 1.90 1.79 2gbsA1 ARG 68 HB3 0.15 -0.07 0.02 -0.04 1.80 1.86 2gbsA1 ARG 68 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.69 2gbsA1 ARG 68 HG3 -0.04 0.06 0.12 -0.04 1.67 1.76 2gbsA1 ARG 68 HD2 -0.39 0.06 -0.04 -0.04 3.22 2.80 2gbsA1 ARG 68 HD3 -0.33 -0.01 -0.01 -0.04 3.22 2.83 2gbsA1 GLU 69 H 0.04 0.11 0.09 -0.55 8.60 8.29 2gbsA1 GLU 69 HA 0.05 0.05 0.40 -0.75 4.29 4.04 2gbsA1 GLU 69 HB2 0.06 0.03 -0.07 -0.04 2.09 2.07 2gbsA1 GLU 69 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 2gbsA1 GLU 69 HG2 0.02 -0.03 0.10 -0.04 2.34 2.39 2gbsA1 GLU 69 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 2gbsA1 ALA 70 H 0.04 0.22 0.15 -0.55 8.40 8.26 2gbsA1 ALA 70 HA 0.03 0.20 0.42 -0.75 4.34 4.23 2gbsA1 ALA 70 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 2gbsA1 TYR 71 H 0.01 0.62 0.43 -0.55 8.29 8.80 2gbsA1 TYR 71 HA 0.01 0.20 0.92 -0.75 4.56 4.93 2gbsA1 TYR 71 HB2 0.01 0.00 0.08 -0.04 3.06 3.11 2gbsA1 TYR 71 HB3 0.01 -0.02 -0.09 -0.04 2.98 2.84 2gbsA1 TYR 71 HD2 0.01 0.25 0.01 -0.04 7.15 7.37 2gbsA1 TYR 71 HE2 0.01 -0.07 -0.13 -0.04 6.85 6.63 2gbsA1 PRO 72 HA -0.01 0.25 0.54 -0.51 4.44 4.71 2gbsA1 PRO 72 HB2 0.08 0.01 0.03 -0.04 2.28 2.36 2gbsA1 PRO 72 HB3 0.04 -0.06 0.13 -0.04 2.02 2.09 2gbsA1 PRO 72 HG2 0.07 0.02 0.08 -0.04 2.03 2.15 2gbsA1 PRO 72 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 2gbsA1 PRO 72 HD2 0.20 0.08 0.18 -0.04 3.68 4.10 2gbsA1 PRO 72 HD3 0.10 0.18 0.22 -0.04 3.65 4.11 2gbsA1 ASP 73 H -0.01 0.58 0.03 -0.55 8.40 8.45 2gbsA1 ASP 73 HA -0.18 0.15 0.34 -0.75 4.63 4.18 2gbsA1 ASP 73 HB2 -0.03 0.11 -0.24 -0.04 2.71 2.51 2gbsA1 ASP 73 HB3 0.04 -0.10 0.02 -0.04 2.70 2.62 2gbsA1 PRO 74 HA 0.04 0.16 0.29 -0.51 4.44 4.43 2gbsA1 PRO 74 HB2 0.02 0.02 -0.03 -0.04 2.28 2.26 2gbsA1 PRO 74 HB3 0.08 0.08 0.09 -0.04 2.02 2.23 2gbsA1 PRO 74 HG2 -0.01 -0.04 0.00 -0.04 2.03 1.94 2gbsA1 PRO 74 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 2gbsA1 PRO 74 HD2 -0.10 -0.04 0.16 -0.04 3.68 3.67 2gbsA1 PRO 74 HD3 -0.03 0.31 0.16 -0.04 3.65 4.04 2gbsA1 THR 75 H -0.04 -0.02 -0.60 -0.55 8.28 7.07 2gbsA1 THR 75 HA -0.02 0.16 0.54 -0.75 4.39 4.32 2gbsA1 THR 75 HB -0.10 -0.05 -0.07 -0.04 4.32 4.06 2gbsA1 THR 75 HG23 -0.08 0.01 0.02 -0.04 1.22 1.13 2gbsA1 ASP 76 H 0.02 0.50 -0.25 -0.55 8.40 8.13 2gbsA1 ASP 76 HA 0.06 0.18 0.93 -0.75 4.63 5.05 2gbsA1 ASP 76 HB2 0.27 0.04 -0.03 -0.04 2.71 2.95 2gbsA1 ASP 76 HB3 0.16 0.07 0.18 -0.04 2.70 3.06 2gbsA1 ALA 77 H 0.04 0.20 0.13 -0.55 8.40 8.23 2gbsA1 ALA 77 HA 0.03 0.24 0.48 -0.75 4.34 4.33 2gbsA1 ALA 77 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2gbsA1 SER 78 H 0.04 -0.08 -0.34 -0.55 8.46 7.53 2gbsA1 SER 78 HA 0.01 0.31 0.91 -0.75 4.49 4.96 2gbsA1 SER 78 HB2 -0.01 0.07 0.07 -0.04 3.95 4.03 2gbsA1 SER 78 HB3 0.01 0.06 -0.03 -0.04 3.93 3.92 2gbsA1 GLY 79 H 0.03 0.13 -0.18 -0.55 8.43 7.86 2gbsA1 GLY 79 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 2gbsA1 GLY 79 HA3 0.00 0.16 0.47 -0.51 4.01 4.13 2gbsA1 LYS 80 H -0.01 -0.10 -0.18 -0.55 8.42 7.58 2gbsA1 LYS 80 HA -0.17 0.20 0.44 -0.75 4.32 4.04 2gbsA1 LYS 80 HB2 -0.13 0.01 -0.03 -0.04 1.87 1.69 2gbsA1 LYS 80 HB3 -0.25 -0.08 -0.00 -0.04 1.79 1.42 2gbsA1 LYS 80 HG2 -0.82 -0.00 -0.06 -0.04 1.46 0.54 2gbsA1 LYS 80 HG3 -0.27 0.05 0.06 -0.04 1.46 1.26 2gbsA1 LYS 80 HD2 -0.12 -0.04 -0.03 -0.04 1.69 1.46 2gbsA1 LYS 80 HD3 -0.15 0.00 -0.01 -0.04 1.68 1.48 2gbsA1 LYS 80 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2gbsA1 LYS 80 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2gbsA1 PHE 81 H 0.06 -0.04 -0.11 -0.55 8.34 7.70 2gbsA1 PHE 81 HA 0.00 0.28 0.89 -0.75 4.62 5.03 2gbsA1 PHE 81 HB2 -0.05 -0.12 0.03 -0.04 3.15 2.96 2gbsA1 PHE 81 HB3 -0.06 0.09 0.08 -0.04 3.06 3.13 2gbsA1 PHE 81 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.18 2gbsA1 PHE 81 HE2 -0.14 0.01 -0.03 -0.04 7.38 7.17 2gbsA1 PHE 81 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 2gbsA1 VAL 82 H 0.12 0.23 0.16 -0.55 8.24 8.21 2gbsA1 VAL 82 HA -0.06 0.13 0.82 -0.75 4.13 4.25 2gbsA1 VAL 82 HB -0.04 0.05 -0.24 -0.04 2.12 1.85 2gbsA1 VAL 82 HG13 -0.00 0.01 -0.41 -0.04 0.97 0.52 2gbsA1 VAL 82 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2gbsA1 CYS 83 H -0.26 0.73 0.22 -0.55 8.50 8.65 2gbsA1 CYS 83 HA -0.06 0.14 0.67 -0.75 4.58 4.58 2gbsA1 CYS 83 HB2 -0.13 -0.04 -0.25 -0.04 2.97 2.51 2gbsA1 CYS 83 HB3 -0.16 -0.07 -0.21 -0.04 2.97 2.49 2gbsA1 VAL 84 H 0.05 0.17 0.18 -0.55 8.24 8.09 2gbsA1 VAL 84 HA 0.10 0.35 0.74 -0.75 4.13 4.57 2gbsA1 VAL 84 HB 0.02 0.09 0.04 -0.04 2.12 2.24 2gbsA1 VAL 84 HG13 -0.02 0.00 -0.25 -0.04 0.97 0.67 2gbsA1 VAL 84 HG23 -0.02 -0.03 -0.14 -0.04 0.95 0.71 2gbsA1 ASP 85 H 0.11 0.29 0.14 -0.55 8.40 8.39 2gbsA1 ASP 85 HA 0.10 0.31 0.87 -0.75 4.63 5.16 2gbsA1 ASP 85 HB2 0.09 -0.07 -0.03 -0.04 2.71 2.65 2gbsA1 ASP 85 HB3 0.07 0.09 -0.17 -0.04 2.70 2.65 2gbsA1 ILE 86 H 0.05 0.72 0.38 -0.55 8.25 8.86 2gbsA1 ILE 86 HA 0.02 0.32 1.01 -0.75 4.18 4.77 2gbsA1 ILE 86 HB -0.03 -0.00 -0.02 -0.04 1.89 1.80 2gbsA1 ILE 86 HG12 -0.01 0.14 0.09 -0.04 1.49 1.68 2gbsA1 ILE 86 HG13 0.04 -0.04 -0.09 -0.04 1.21 1.08 2gbsA1 ILE 86 HG23 -0.21 -0.01 -0.22 -0.04 0.93 0.46 2gbsA1 ILE 86 HD13 -0.41 -0.02 -0.14 -0.04 0.88 0.28 2gbsA1 LYS 87 H 0.06 0.42 0.36 -0.55 8.42 8.70 2gbsA1 LYS 87 HA 0.08 0.17 0.80 -0.75 4.32 4.61 2gbsA1 LYS 87 HB2 0.03 0.25 0.23 -0.04 1.87 2.34 2gbsA1 LYS 87 HB3 0.05 -0.01 -0.11 -0.04 1.79 1.68 2gbsA1 LYS 87 HG2 0.05 0.07 -0.02 -0.04 1.46 1.53 2gbsA1 LYS 87 HG3 0.06 -0.12 -0.47 -0.04 1.46 0.88 2gbsA1 LYS 87 HD2 0.03 0.17 -0.07 -0.04 1.69 1.78 2gbsA1 LYS 87 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.57 2gbsA1 LYS 87 HE2 0.05 -0.07 -0.14 -0.04 2.99 2.78 2gbsA1 LYS 87 HE3 0.05 -0.03 -0.17 -0.04 2.99 2.81 2gbsA1 ALA 88 H -0.01 0.28 0.09 -0.55 8.40 8.21 2gbsA1 ALA 88 HA 0.12 0.12 0.87 -0.75 4.34 4.70 2gbsA1 ALA 88 HB3 -0.42 -0.01 -0.14 -0.04 1.41 0.79 2gbsA1 ASP 89 H 0.20 0.62 0.31 -0.55 8.40 8.98 2gbsA1 ASP 89 HA 0.08 0.13 0.63 -0.75 4.63 4.71 2gbsA1 ASP 89 HB2 0.13 -0.03 -0.04 -0.04 2.71 2.73 2gbsA1 ASP 89 HB3 0.19 -0.07 0.16 -0.04 2.70 2.94 2gbsA1 LYS 90 H 0.22 0.21 0.25 -0.55 8.42 8.55 2gbsA1 LYS 90 HA 0.19 0.15 0.45 -0.75 4.32 4.35 2gbsA1 LYS 90 HB2 0.12 0.11 0.09 -0.04 1.87 2.15 2gbsA1 LYS 90 HB3 0.11 0.10 0.07 -0.04 1.79 2.02 2gbsA1 LYS 90 HG2 0.14 -0.09 -0.16 -0.04 1.46 1.31 2gbsA1 LYS 90 HG3 0.14 -0.01 -0.03 -0.04 1.46 1.51 2gbsA1 LYS 90 HD2 0.10 0.03 -0.04 -0.04 1.69 1.73 2gbsA1 LYS 90 HD3 0.09 0.02 -0.04 -0.04 1.68 1.71 2gbsA1 LYS 90 HE2 0.13 -0.02 -0.04 -0.04 2.99 3.02 2gbsA1 LYS 90 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 2gbsA1 PRO 91 HA 0.01 -0.07 0.84 -0.51 4.44 4.72 2gbsA1 PRO 91 HB2 0.07 0.23 0.14 -0.04 2.28 2.69 2gbsA1 PRO 91 HB3 0.58 -0.08 0.12 -0.04 2.02 2.60 2gbsA1 PRO 91 HG2 0.16 0.08 -0.04 -0.04 2.03 2.19 2gbsA1 PRO 91 HG3 0.34 -0.01 0.04 -0.04 2.03 2.36 2gbsA1 PRO 91 HD2 0.16 0.12 0.19 -0.04 3.68 4.11 2gbsA1 PRO 91 HD3 0.28 0.12 0.14 -0.04 3.65 4.15 2gbsA1 LEU 92 H -0.15 0.58 0.17 -0.55 8.37 8.41 2gbsA1 LEU 92 HA -0.02 0.13 0.75 -0.75 4.35 4.46 2gbsA1 LEU 92 HB2 -0.12 -0.01 -0.13 -0.04 1.64 1.35 2gbsA1 LEU 92 HB3 -0.08 0.15 0.03 -0.04 1.64 1.70 2gbsA1 LEU 92 HG -0.10 -0.14 -0.33 -0.04 1.64 1.02 2gbsA1 LEU 92 HD13 -0.15 0.04 -0.11 -0.04 0.93 0.67 2gbsA1 LEU 92 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.73 2gbsA1 LYS 93 H -0.02 0.20 0.07 -0.55 8.42 8.11 2gbsA1 LYS 93 HA 0.00 0.05 0.47 -0.75 4.32 4.08 2gbsA1 LYS 93 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 2gbsA1 LYS 93 HB3 -0.01 0.09 0.11 -0.04 1.79 1.93 2gbsA1 LYS 93 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 2gbsA1 LYS 93 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 2gbsA1 LYS 93 HD2 0.02 -0.01 0.04 -0.04 1.69 1.71 2gbsA1 LYS 93 HD3 0.00 0.05 0.06 -0.04 1.68 1.75 2gbsA1 LYS 93 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2gbsA1 LYS 93 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2gbsA1 THR 94 H -0.04 0.60 0.02 -0.55 8.28 8.32 2gbsA1 THR 94 HA -0.04 0.19 0.87 -0.75 4.39 4.66 2gbsA1 THR 94 HB -0.05 -0.09 -0.10 -0.04 4.32 4.05 2gbsA1 THR 94 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 2gbsA1 PRO 95 HA -0.12 0.19 0.46 -0.51 4.44 4.46 2gbsA1 PRO 95 HB2 -0.07 -0.07 -0.15 -0.04 2.28 1.94 2gbsA1 PRO 95 HB3 -0.10 0.01 -0.01 -0.04 2.02 1.88 2gbsA1 PRO 95 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 2gbsA1 PRO 95 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 2gbsA1 PRO 95 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 2gbsA1 PRO 95 HD3 -0.05 0.22 0.02 -0.04 3.65 3.79 2gbsA1 VAL 96 H -0.12 0.67 0.31 -0.55 8.24 8.54 2gbsA1 VAL 96 HA -0.09 0.15 0.65 -0.75 4.13 4.08 2gbsA1 VAL 96 HB -0.18 -0.13 0.28 -0.04 2.12 2.05 2gbsA1 VAL 96 HG13 -0.15 -0.00 -0.11 -0.04 0.97 0.67 2gbsA1 VAL 96 HG23 -0.18 0.05 0.01 -0.04 0.95 0.79 2gbsA1 THR 97 H -0.05 0.33 0.20 -0.55 8.28 8.21 2gbsA1 THR 97 HA -0.02 0.25 0.73 -0.75 4.39 4.59 2gbsA1 THR 97 HB -0.01 -0.03 0.19 -0.04 4.32 4.42 2gbsA1 THR 97 HG23 -0.04 0.07 -0.02 -0.04 1.22 1.20 2gbsA1 LEU 98 H 0.06 0.81 0.41 -0.55 8.37 9.10 2gbsA1 LEU 98 HA 0.05 0.07 0.43 -0.75 4.35 4.15 2gbsA1 LEU 98 HB2 0.21 0.07 0.15 -0.04 1.64 2.02 2gbsA1 LEU 98 HB3 0.07 -0.02 0.12 -0.04 1.64 1.77 2gbsA1 LEU 98 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2gbsA1 LEU 98 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.85 2gbsA1 LEU 98 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 2gbsA1 ALA 99 H 0.01 0.12 -0.20 -0.55 8.40 7.78 2gbsA1 ALA 99 HA -0.01 0.14 0.46 -0.75 4.34 4.17 2gbsA1 ALA 99 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2gbsA1 ALA 100 H -0.02 0.11 -0.32 -0.55 8.40 7.62 2gbsA1 ALA 100 HA -0.03 0.09 0.45 -0.75 4.34 4.10 2gbsA1 ALA 100 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 2gbsA1 VAL 101 H -0.03 0.37 -0.31 -0.55 8.24 7.72 2gbsA1 VAL 101 HA -0.07 0.01 0.39 -0.75 4.13 3.71 2gbsA1 VAL 101 HB -0.04 0.20 0.03 -0.04 2.12 2.27 2gbsA1 VAL 101 HG13 -0.07 -0.03 -0.17 -0.04 0.97 0.66 2gbsA1 VAL 101 HG23 -0.08 0.05 -0.08 -0.04 0.95 0.81 2gbsA1 LYS 102 H -0.03 0.28 -0.46 -0.55 8.42 7.65 2gbsA1 LYS 102 HA -0.03 0.07 0.36 -0.75 4.32 3.97 2gbsA1 LYS 102 HB2 -0.02 0.15 0.09 -0.04 1.87 2.05 2gbsA1 LYS 102 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 2gbsA1 LYS 102 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2gbsA1 LYS 102 HG3 -0.02 0.32 0.08 -0.04 1.46 1.80 2gbsA1 LYS 102 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 2gbsA1 LYS 102 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2gbsA1 LYS 102 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.80 2gbsA1 LYS 102 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2gbsA1 ALA 103 H -0.03 0.20 -0.58 -0.55 8.40 7.45 2gbsA1 ALA 103 HA -0.02 0.04 0.39 -0.75 4.34 4.00 2gbsA1 ALA 103 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2gbsA1 GLU 104 H -0.04 0.28 -0.49 -0.55 8.60 7.80 2gbsA1 GLU 104 HA -0.03 0.22 0.93 -0.75 4.29 4.66 2gbsA1 GLU 104 HB2 -0.04 0.09 0.02 -0.04 2.09 2.11 2gbsA1 GLU 104 HB3 -0.05 0.06 0.17 -0.04 1.99 2.13 2gbsA1 GLU 104 HG2 -0.04 0.06 -0.00 -0.04 2.34 2.32 2gbsA1 GLU 104 HG3 -0.03 -0.48 -0.08 -0.04 2.34 1.71 2gbsA1 PRO 105 HA -0.02 0.15 0.33 -0.51 4.44 4.39 2gbsA1 PRO 105 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.17 2gbsA1 PRO 105 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 2gbsA1 PRO 105 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.01 2gbsA1 PRO 105 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2gbsA1 PRO 105 HD2 -0.02 0.09 0.31 -0.04 3.68 4.01 2gbsA1 PRO 105 HD3 -0.02 0.30 0.06 -0.04 3.65 3.95 2gbsA1 ARG 106 H -0.02 0.12 -0.37 -0.55 8.46 7.64 2gbsA1 ARG 106 HA -0.02 0.13 0.46 -0.75 4.34 4.15 2gbsA1 ARG 106 HB2 -0.02 -0.00 0.03 -0.04 1.90 1.86 2gbsA1 ARG 106 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 2gbsA1 ARG 106 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 2gbsA1 ARG 106 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2gbsA1 ARG 106 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 2gbsA1 ARG 106 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 2gbsA1 LEU 107 H -0.03 0.25 -0.18 -0.55 8.37 7.86 2gbsA1 LEU 107 HA -0.03 0.02 0.52 -0.75 4.35 4.10 2gbsA1 LEU 107 HB2 -0.05 0.29 0.15 -0.04 1.64 1.99 2gbsA1 LEU 107 HB3 -0.07 -0.07 0.12 -0.04 1.64 1.58 2gbsA1 LEU 107 HG -0.05 -0.07 -0.02 -0.04 1.64 1.46 2gbsA1 LEU 107 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 2gbsA1 LEU 107 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2gbsA1 ALA 108 H -0.03 0.23 -0.45 -0.55 8.40 7.60 2gbsA1 ALA 108 HA -0.04 0.07 0.42 -0.75 4.34 4.03 2gbsA1 ALA 108 HB3 -0.03 0.07 0.05 -0.04 1.41 1.45 2gbsA1 ASP 109 H -0.03 0.21 -0.67 -0.55 8.40 7.37 2gbsA1 ASP 109 HA -0.04 0.22 0.79 -0.75 4.63 4.84 2gbsA1 ASP 109 HB2 -0.02 0.05 -0.01 -0.04 2.71 2.68 2gbsA1 ASP 109 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 2gbsA1 MET 110 H -0.03 0.36 -0.43 -0.55 8.47 7.82 2gbsA1 MET 110 HA 0.01 0.12 0.68 -0.75 4.52 4.57 2gbsA1 MET 110 HB2 -0.01 0.00 0.14 -0.04 2.15 2.25 2gbsA1 MET 110 HB3 -0.03 0.22 0.14 -0.04 2.03 2.32 2gbsA1 MET 110 HG2 0.02 -0.33 -0.02 -0.04 2.63 2.25 2gbsA1 MET 110 HG3 0.05 0.01 0.14 -0.04 2.56 2.72 2gbsA1 MET 110 HE3 -0.10 0.03 -0.01 -0.04 2.10 1.98 2gbsA1 ALA 111 H 0.05 0.22 0.17 -0.55 8.40 8.29 2gbsA1 ALA 111 HA 0.02 0.08 0.34 -0.75 4.34 4.02 2gbsA1 ALA 111 HB3 0.16 0.04 0.11 -0.04 1.41 1.68 2gbsA1 LEU 112 H -0.01 0.04 -0.46 -0.55 8.37 7.40 2gbsA1 LEU 112 HA -0.07 0.15 0.24 -0.75 4.35 3.91 2gbsA1 LEU 112 HB2 -0.10 -0.03 -0.02 -0.04 1.64 1.44 2gbsA1 LEU 112 HB3 -0.10 0.04 -0.07 -0.04 1.64 1.47 2gbsA1 LEU 112 HG -0.19 0.03 -0.17 -0.04 1.64 1.27 2gbsA1 LEU 112 HD13 -0.58 0.01 -0.06 -0.04 0.93 0.26 2gbsA1 LEU 112 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.50 2gbsA1 MET 113 H -0.06 0.43 -0.42 -0.55 8.47 7.87 2gbsA1 MET 113 HA -0.06 0.10 0.64 -0.75 4.52 4.45 2gbsA1 MET 113 HB2 -0.06 0.07 -0.04 -0.04 2.15 2.08 2gbsA1 MET 113 HB3 -0.06 0.09 0.05 -0.04 2.03 2.07 2gbsA1 MET 113 HG2 -0.05 -0.10 -0.21 -0.04 2.63 2.22 2gbsA1 MET 113 HG3 -0.04 0.01 -0.09 -0.04 2.56 2.40 2gbsA1 MET 113 HE3 -0.04 0.01 0.05 -0.04 2.10 2.08 2gbsA1 LYS 114 H -0.12 0.13 -0.48 -0.55 8.42 7.40 2gbsA1 LYS 114 HA -0.27 0.17 0.74 -0.75 4.32 4.21 2gbsA1 LYS 114 HB2 -0.44 -0.06 0.14 -0.04 1.87 1.47 2gbsA1 LYS 114 HB3 -1.02 -0.05 -0.02 -0.04 1.79 0.66 2gbsA1 LYS 114 HG2 -0.20 0.03 -0.13 -0.04 1.46 1.13 2gbsA1 LYS 114 HG3 -0.14 0.18 -0.38 -0.04 1.46 1.08 2gbsA1 LYS 114 HD2 -0.07 -0.09 -0.14 -0.04 1.69 1.35 2gbsA1 LYS 114 HD3 -0.18 -0.05 -0.06 -0.04 1.68 1.36 2gbsA1 LYS 114 HE2 -0.04 0.38 -0.18 -0.04 2.99 3.11 2gbsA1 LYS 114 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2gbsA1 TYR 115 H -0.10 0.71 0.07 -0.55 8.29 8.42 2gbsA1 TYR 115 HA 0.01 0.17 0.96 -0.75 4.56 4.94 2gbsA1 TYR 115 HB2 0.02 0.05 0.19 -0.04 3.06 3.27 2gbsA1 TYR 115 HB3 0.02 -0.09 0.04 -0.04 2.98 2.91 2gbsA1 TYR 115 HD2 0.03 0.01 -0.02 -0.04 7.15 7.14 2gbsA1 TYR 115 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2gbsA1 SER 116 H 0.05 0.29 -0.08 -0.55 8.46 8.17 2gbsA1 SER 116 HA 0.01 0.20 0.47 -0.75 4.49 4.42 2gbsA1 SER 116 HB2 0.04 -0.04 -0.01 -0.04 3.95 3.91 2gbsA1 SER 116 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 2gbsA1 ARG 117 H 0.10 0.03 -0.41 -0.55 8.46 7.63 2gbsA1 ARG 117 HA 0.05 0.12 0.40 -0.75 4.34 4.16 2gbsA1 ARG 117 HB2 0.07 0.01 -0.04 -0.04 1.90 1.89 2gbsA1 ARG 117 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 2gbsA1 ARG 117 HG2 0.04 0.03 -0.04 -0.04 1.67 1.66 2gbsA1 ARG 117 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.60 2gbsA1 ARG 117 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.21 2gbsA1 ARG 117 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 2gbsA1 LEU 118 H 0.10 0.33 -0.60 -0.55 8.37 7.66 2gbsA1 LEU 118 HA 0.01 -0.03 0.64 -0.75 4.35 4.21 2gbsA1 LEU 118 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.53 2gbsA1 LEU 118 HB3 0.13 0.26 0.09 -0.04 1.64 2.07 2gbsA1 LEU 118 HG 0.02 0.03 -0.59 -0.04 1.64 1.07 2gbsA1 LEU 118 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 2gbsA1 LEU 118 HD23 0.08 0.00 -0.04 -0.04 0.89 0.89 2gbsA1 SER 119 H 0.02 0.09 0.12 -0.55 8.46 8.14 2gbsA1 SER 119 HA 0.09 0.10 0.34 -0.75 4.49 4.28 2gbsA1 SER 119 HB2 0.08 -0.15 0.22 -0.04 3.95 4.05 2gbsA1 SER 119 HB3 0.16 0.03 0.11 -0.04 3.93 4.19 2gbsA1 VAL 120 H 0.02 -0.03 0.03 -0.55 8.24 7.71 2gbsA1 VAL 120 HA 0.12 0.44 0.91 -0.75 4.13 4.85 2gbsA1 VAL 120 HB -0.03 -0.10 0.19 -0.04 2.12 2.14 2gbsA1 VAL 120 HG13 0.05 0.01 -0.20 -0.04 0.97 0.80 2gbsA1 VAL 120 HG23 0.14 -0.02 -0.03 -0.04 0.95 1.00 2gbsA1 GLN 121 H 0.23 0.62 0.38 -0.55 8.47 9.15 2gbsA1 GLN 121 HA 0.29 0.19 0.84 -0.75 4.36 4.93 2gbsA1 GLN 121 HB2 0.19 -0.06 -0.00 -0.04 2.15 2.24 2gbsA1 GLN 121 HB3 0.20 -0.02 0.00 -0.04 2.02 2.16 2gbsA1 GLN 121 HG2 0.14 -0.04 -0.24 -0.04 2.40 2.23 2gbsA1 GLN 121 HG3 0.10 0.13 -0.48 -0.04 2.39 2.11 2gbsA1 GLN 121 HE21 0.12 0.00 -0.07 -0.04 6.97 6.99 2gbsA1 GLN 121 HE22 0.02 -0.04 -0.35 -0.04 7.69 7.28 2gbsA1 PRO 122 HA 0.18 0.19 0.85 -0.51 4.44 5.15 2gbsA1 PRO 122 HB2 -0.04 0.02 0.01 -0.04 2.28 2.22 2gbsA1 PRO 122 HB3 0.16 0.07 0.09 -0.04 2.02 2.29 2gbsA1 PRO 122 HG2 0.14 -0.01 0.14 -0.04 2.03 2.26 2gbsA1 PRO 122 HG3 0.19 0.07 0.09 -0.04 2.03 2.34 2gbsA1 PRO 122 HD2 0.26 0.02 0.25 -0.04 3.68 4.17 2gbsA1 PRO 122 HD3 0.54 0.19 0.24 -0.04 3.65 4.58 2gbsA1 VAL 123 H -0.16 0.83 0.37 -0.55 8.24 8.73 2gbsA1 VAL 123 HA 0.10 0.07 0.95 -0.75 4.13 4.50 2gbsA1 VAL 123 HB 0.27 0.02 -0.21 -0.04 2.12 2.16 2gbsA1 VAL 123 HG13 0.38 0.04 -0.13 -0.04 0.97 1.22 2gbsA1 VAL 123 HG23 0.36 0.00 -0.39 -0.04 0.95 0.88 2gbsA1 THR 124 H 0.06 0.09 0.16 -0.55 8.28 8.03 2gbsA1 THR 124 HA 0.01 0.27 0.77 -0.75 4.39 4.68 2gbsA1 THR 124 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 2gbsA1 THR 124 HG23 -0.01 0.05 0.02 -0.04 1.22 1.25 2gbsA1 ALA 125 H 0.02 0.22 0.19 -0.55 8.40 8.28 2gbsA1 ALA 125 HA -0.43 0.15 0.34 -0.75 4.34 3.65 2gbsA1 ALA 125 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2gbsA1 GLU 126 H -0.00 0.10 -0.09 -0.55 8.60 8.07 2gbsA1 GLU 126 HA 0.01 0.13 0.34 -0.75 4.29 4.02 2gbsA1 GLU 126 HB2 0.00 0.04 0.08 -0.04 2.09 2.18 2gbsA1 GLU 126 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2gbsA1 GLU 126 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2gbsA1 GLU 126 HG3 0.00 0.00 -0.15 -0.04 2.34 2.15 2gbsA1 GLU 127 H 0.04 0.02 -0.29 -0.55 8.60 7.83 2gbsA1 GLU 127 HA 0.03 0.09 0.42 -0.75 4.29 4.08 2gbsA1 GLU 127 HB2 0.12 0.03 0.12 -0.04 2.09 2.31 2gbsA1 GLU 127 HB3 0.09 0.04 0.02 -0.04 1.99 2.10 2gbsA1 GLU 127 HG2 0.03 0.09 0.00 -0.04 2.34 2.42 2gbsA1 GLU 127 HG3 0.03 -0.08 0.04 -0.04 2.34 2.29 2gbsA1 TRP 128 H 0.19 0.62 -0.16 -0.55 7.97 8.06 2gbsA1 TRP 128 HA 0.37 0.01 0.35 -0.75 4.62 4.59 2gbsA1 TRP 128 HB2 -0.37 0.02 -0.02 -0.04 3.23 2.83 2gbsA1 TRP 128 HB3 -0.53 0.10 0.13 -0.04 3.23 2.88 2gbsA1 TRP 128 HD1 -0.27 0.02 -0.24 -0.04 7.22 6.69 2gbsA1 TRP 128 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.04 2gbsA1 TRP 128 HE3 -0.60 -0.03 -0.05 -0.04 7.59 6.88 2gbsA1 TRP 128 HZ2 -0.04 0.01 -0.06 -0.04 7.44 7.31 2gbsA1 TRP 128 HZ3 -0.64 -0.03 -0.19 -0.04 7.13 6.23 2gbsA1 TRP 128 HH2 -0.19 0.08 -0.19 -0.04 7.19 6.86 2gbsA1 LYS 129 H 0.14 0.67 -0.10 -0.55 8.42 8.57 2gbsA1 LYS 129 HA 0.09 0.03 0.36 -0.75 4.32 4.04 2gbsA1 LYS 129 HB2 0.03 0.03 0.17 -0.04 1.87 2.05 2gbsA1 LYS 129 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 2gbsA1 LYS 129 HG2 0.11 -0.01 0.05 -0.04 1.46 1.57 2gbsA1 LYS 129 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 2gbsA1 LYS 129 HD2 0.05 0.00 -0.01 -0.04 1.69 1.70 2gbsA1 LYS 129 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2gbsA1 LYS 129 HE2 0.06 -0.03 0.06 -0.04 2.99 3.03 2gbsA1 LYS 129 HE3 0.17 -0.00 -0.01 -0.04 2.99 3.11 2gbsA1 LEU 130 H 0.02 0.57 -0.24 -0.55 8.37 8.17 2gbsA1 LEU 130 HA -0.03 0.02 0.34 -0.75 4.35 3.93 2gbsA1 LEU 130 HB2 -0.01 0.04 0.10 -0.04 1.64 1.72 2gbsA1 LEU 130 HB3 -0.02 0.05 0.16 -0.04 1.64 1.79 2gbsA1 LEU 130 HG -0.05 0.01 -0.20 -0.04 1.64 1.35 2gbsA1 LEU 130 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2gbsA1 LEU 130 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 2gbsA1 VAL 131 H -0.07 0.63 -0.09 -0.55 8.24 8.16 2gbsA1 VAL 131 HA -0.17 0.03 0.35 -0.75 4.13 3.58 2gbsA1 VAL 131 HB -0.39 0.08 0.12 -0.04 2.12 1.89 2gbsA1 VAL 131 HG13 -0.68 -0.01 -0.11 -0.04 0.97 0.13 2gbsA1 VAL 131 HG23 -0.23 0.06 0.03 -0.04 0.95 0.77 2gbsA1 CYS 132 H -0.17 0.60 -0.10 -0.55 8.50 8.28 2gbsA1 CYS 132 HA -0.15 0.02 0.39 -0.75 4.58 4.09 2gbsA1 CYS 132 HB2 -0.12 0.08 0.12 -0.04 2.97 3.01 2gbsA1 CYS 132 HB3 -0.09 -0.02 0.01 -0.04 2.97 2.83 2gbsA1 LYS 133 H -0.07 0.61 -0.17 -0.55 8.42 8.24 2gbsA1 LYS 133 HA -0.04 -0.04 0.23 -0.75 4.32 3.72 2gbsA1 LYS 133 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 2gbsA1 LYS 133 HB3 -0.04 0.15 0.16 -0.04 1.79 2.02 2gbsA1 LYS 133 HG2 -0.04 0.02 -0.25 -0.04 1.46 1.15 2gbsA1 LYS 133 HG3 -0.04 -0.06 -0.02 -0.04 1.46 1.29 2gbsA1 LYS 133 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 2gbsA1 LYS 133 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 2gbsA1 LYS 133 HE2 -0.02 0.10 -0.10 -0.04 2.99 2.93 2gbsA1 LYS 133 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2gbsA1 MET 134 H -0.08 0.45 -0.41 -0.55 8.47 7.88 2gbsA1 MET 134 HA -0.06 0.01 0.47 -0.75 4.52 4.19 2gbsA1 MET 134 HB2 -0.08 0.13 0.11 -0.04 2.15 2.27 2gbsA1 MET 134 HB3 -0.11 0.10 0.10 -0.04 2.03 2.07 2gbsA1 MET 134 HG2 -0.07 -0.02 0.02 -0.04 2.63 2.52 2gbsA1 MET 134 HG3 -0.06 -0.04 0.06 -0.04 2.56 2.48 2gbsA1 MET 134 HE3 -0.11 -0.02 -0.15 -0.04 2.10 1.78 2gbsA1 GLY 135 H -0.10 0.36 -0.45 -0.55 8.43 7.70 2gbsA1 GLY 135 HA2 -0.08 0.16 0.64 -0.51 4.01 4.22 2gbsA1 GLY 135 HA3 -0.10 0.01 0.41 -0.51 4.01 3.83 2gbsA1 GLY 136 H -0.05 0.34 -0.73 -0.55 8.43 7.44 2gbsA1 GLY 136 HA2 -0.04 0.06 0.28 -0.51 4.01 3.81 2gbsA1 GLY 136 HA3 -0.03 0.04 0.32 -0.51 4.01 3.83 2gbsA1 LEU 137 H -0.04 0.39 -0.31 -0.55 8.37 7.86 2gbsA1 LEU 137 HA 0.01 0.13 0.56 -0.75 4.35 4.30 2gbsA1 LEU 137 HB2 -0.02 0.02 0.01 -0.04 1.64 1.60 2gbsA1 LEU 137 HB3 -0.02 -0.01 -0.18 -0.04 1.64 1.39 2gbsA1 LEU 137 HG 0.05 -0.07 0.11 -0.04 1.64 1.69 2gbsA1 LEU 137 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2gbsA1 LEU 137 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2gbsA1 LEU 138 H -0.01 0.32 -0.85 -0.55 8.37 7.28 2gbsA1 LEU 138 HA -0.00 0.15 0.63 -0.75 4.35 4.37 2gbsA1 LEU 138 HB2 -0.08 0.02 0.09 -0.04 1.64 1.63 2gbsA1 LEU 138 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 2gbsA1 LEU 138 HG -0.05 0.03 -0.07 -0.04 1.64 1.51 2gbsA1 LEU 138 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.80 2gbsA1 LEU 138 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2gbsA1 GLU 139 H 0.07 0.42 -0.07 -0.55 8.60 8.48 2gbsA1 GLU 139 HA 0.19 0.05 0.62 -0.75 4.29 4.40 2gbsA1 GLU 139 HB2 0.13 0.08 0.06 -0.04 2.09 2.31 2gbsA1 GLU 139 HB3 0.20 0.01 0.14 -0.04 1.99 2.30 2gbsA1 GLU 139 HG2 0.14 0.03 0.02 -0.04 2.34 2.49 2gbsA1 GLU 139 HG3 0.16 0.05 -0.01 -0.04 2.34 2.50 2gbsA1 HIS 140 H 0.31 0.19 0.18 -0.55 8.41 8.55 2gbsA1 HIS 140 HA -0.08 0.21 0.87 -0.75 4.63 4.87 2gbsA1 HIS 140 HB2 -0.19 -0.00 0.14 -0.04 3.26 3.17 2gbsA1 HIS 140 HB3 -0.07 0.05 -0.24 -0.04 3.20 2.90 2gbsA1 HIS 140 HD2 0.02 0.05 0.15 -0.04 6.97 7.15 2gbsA1 HIS 140 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.68 2gbsA1 HIS 141 H 0.23 0.13 -0.03 -0.55 8.41 8.20 2gbsA1 HIS 141 HA -0.30 0.18 0.42 -0.75 4.63 4.17 2gbsA1 HIS 141 HB2 0.16 0.04 0.09 -0.04 3.26 3.51 2gbsA1 HIS 141 HB3 0.02 -0.04 0.09 -0.04 3.20 3.24 2gbsA1 HIS 141 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 2gbsA1 HIS 141 HE1 -0.11 0.02 -0.09 -0.04 7.75 7.53 2gbsA1 HIS 142 H 0.03 0.01 -0.83 -0.55 8.41 7.07 2gbsA1 HIS 142 HA -0.36 0.05 0.26 -0.75 4.63 3.82 2gbsA1 HIS 142 HB2 -0.17 0.03 -0.02 -0.04 3.26 3.06 2gbsA1 HIS 142 HB3 -0.02 0.01 0.00 -0.04 3.20 3.15 2gbsA1 HIS 142 HD2 -0.05 -0.19 -0.17 -0.04 6.97 6.52 2gbsA1 HIS 142 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2gbsA1 HIS 143 H -0.42 0.31 -0.43 -0.55 8.41 7.33 2gbsA1 HIS 143 HA 0.02 0.09 0.57 -0.75 4.63 4.55 2gbsA1 HIS 143 HB2 0.01 -0.10 0.02 -0.04 3.26 3.15 2gbsA1 HIS 143 HB3 0.01 0.14 -0.06 -0.04 3.20 3.24 2gbsA1 HIS 143 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.77 2gbsA1 HIS 143 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2gbsA1 HIS 144 H 0.21 0.20 0.08 -0.55 8.41 8.36 2gbsA1 HIS 144 HA 0.07 0.23 0.72 -0.75 4.63 4.90 2gbsA1 HIS 144 HB2 0.05 0.00 0.04 -0.04 3.26 3.31 2gbsA1 HIS 144 HB3 0.05 -0.01 0.17 -0.04 3.20 3.37 2gbsA1 HIS 144 HD2 0.00 0.11 -0.14 -0.04 6.97 6.90 2gbsA1 HIS 144 HE1 -0.11 -0.02 -0.02 -0.04 7.75 7.56 2gbsA1 HIS 145 H 0.21 0.07 -0.04 -0.55 8.41 8.11 2gbsA1 HIS 145 HA 0.07 0.23 0.54 -0.75 4.63 4.71 2gbsA1 HIS 145 HB2 0.07 0.08 -0.25 -0.04 3.26 3.12 2gbsA1 HIS 145 HB3 0.06 -0.01 0.01 -0.04 3.20 3.22 2gbsA1 HIS 145 HD2 0.03 0.05 0.05 -0.04 6.97 7.05 2gbsA1 HIS 145 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73