============================================================================= 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 0.840 119.716 6.651 -6.167 -99.200 -91.000 TRP 4 1.040 112.748 3.082 -6.976 -99.200 -91.000 TRP6 4 1.020 111.106 4.554 -7.812 -99.200 -91.000 TRP 13 1.040 112.480 -11.412 2.306 -99.200 -91.000 TRP6 13 1.020 112.706 -13.756 2.194 -99.200 -91.000 TRP 15 1.040 119.817 -6.126 5.471 -99.200 -91.000 TRP6 15 1.020 120.000 -5.399 3.235 -99.200 -91.000 TRP 28 1.040 108.549 -5.792 -2.275 -99.200 -91.000 TRP6 28 1.020 109.605 -6.727 -0.383 -99.200 -91.000 HIS 34 0.900 96.498 2.590 -9.644 -99.200 -91.000 HIS 39 0.900 105.739 5.875 -6.576 -99.200 -91.000 PHE 50 1.000 118.262 4.641 1.622 -99.200 -91.000 TYR 51 0.840 114.505 -5.318 3.399 -99.200 -91.000 TYR 52 0.840 110.908 2.219 7.793 -99.200 -91.000 HIS 53 0.900 114.236 -4.712 9.863 -99.200 -91.000 TYR 71 0.840 108.992 -10.724 -12.952 -99.200 -91.000 PHE 81 1.000 97.438 -5.438 -8.849 -99.200 -91.000 TYR 115 0.840 102.277 12.208 1.374 -99.200 -91.000 TRP 128 1.040 120.938 6.080 -2.147 -99.200 -91.000 TRP6 128 1.020 119.557 4.182 -1.967 -99.200 -91.000 HIS 140 0.900 138.195 3.427 9.955 -99.200 -91.000 HIS 141 0.900 134.984 6.803 14.327 -99.200 -91.000 HIS 142 0.900 140.061 11.113 7.867 -99.200 -91.000 HIS 143 0.900 134.378 17.702 10.078 -99.200 -91.000 HIS 144 0.900 137.171 13.657 4.108 -99.200 -91.000 HIS 145 0.900 136.991 22.853 8.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbsA3 VAL 1 HA -0.38 -0.02 0.20 -0.75 4.13 3.18 2gbsA3 VAL 1 HB -0.19 -0.07 0.06 -0.04 2.12 1.88 2gbsA3 VAL 1 HG13 -0.10 0.01 0.02 -0.04 0.97 0.86 2gbsA3 VAL 1 HG23 -0.16 -0.02 -0.14 -0.04 0.95 0.60 2gbsA3 ALA 2 H -0.35 0.21 0.14 -0.55 8.40 7.85 2gbsA3 ALA 2 HA -0.70 0.09 0.81 -0.75 4.34 3.78 2gbsA3 ALA 2 HB3 -0.32 -0.01 0.10 -0.04 1.41 1.14 2gbsA3 TYR 3 H -0.92 0.19 0.27 -0.55 8.29 7.28 2gbsA3 TYR 3 HA -0.74 0.52 1.15 -0.75 4.56 4.73 2gbsA3 TYR 3 HB2 -0.43 0.21 0.02 -0.04 3.06 2.82 2gbsA3 TYR 3 HB3 -0.60 -0.05 -0.03 -0.04 2.98 2.25 2gbsA3 TYR 3 HD2 -1.48 -0.05 -0.06 -0.04 7.15 5.52 2gbsA3 TYR 3 HE2 -0.60 -0.04 -0.01 -0.04 6.85 6.15 2gbsA3 TRP 4 H 0.03 0.57 0.53 -0.55 7.97 8.56 2gbsA3 TRP 4 HA 0.02 0.16 1.14 -0.75 4.62 5.19 2gbsA3 TRP 4 HB2 -0.02 -0.06 -0.08 -0.04 3.23 3.03 2gbsA3 TRP 4 HB3 -0.02 0.03 0.04 -0.04 3.23 3.24 2gbsA3 TRP 4 HD1 -0.12 0.07 -0.30 -0.04 7.22 6.83 2gbsA3 TRP 4 HE1 -0.12 -0.01 -0.18 -0.04 10.20 9.84 2gbsA3 TRP 4 HE3 -0.12 0.05 -0.25 -0.04 7.59 7.22 2gbsA3 TRP 4 HZ2 -0.05 0.06 -0.22 -0.04 7.44 7.19 2gbsA3 TRP 4 HZ3 -0.29 -0.05 -0.03 -0.04 7.13 6.72 2gbsA3 TRP 4 HH2 0.01 -0.02 0.00 -0.04 7.19 7.15 2gbsA3 LEU 5 H 0.31 0.71 0.33 -0.55 8.37 9.17 2gbsA3 LEU 5 HA 0.25 0.08 1.03 -0.75 4.35 4.96 2gbsA3 LEU 5 HB2 0.21 -0.03 -0.10 -0.04 1.64 1.68 2gbsA3 LEU 5 HB3 0.12 -0.07 0.09 -0.04 1.64 1.74 2gbsA3 LEU 5 HG 0.14 0.06 0.04 -0.04 1.64 1.83 2gbsA3 LEU 5 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2gbsA3 LEU 5 HD23 -0.06 0.02 -0.37 -0.04 0.89 0.43 2gbsA3 VAL 6 H 0.08 0.55 0.27 -0.55 8.24 8.58 2gbsA3 VAL 6 HA 0.01 0.24 1.10 -0.75 4.13 4.73 2gbsA3 VAL 6 HB -0.46 0.03 -0.07 -0.04 2.12 1.58 2gbsA3 VAL 6 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.44 2gbsA3 VAL 6 HG23 -0.37 -0.01 -0.05 -0.04 0.95 0.48 2gbsA3 LYS 7 H 0.13 0.38 0.23 -0.55 8.42 8.61 2gbsA3 LYS 7 HA 0.29 0.15 0.87 -0.75 4.32 4.87 2gbsA3 LYS 7 HB2 0.15 0.20 0.30 -0.04 1.87 2.48 2gbsA3 LYS 7 HB3 0.20 -0.10 0.13 -0.04 1.79 1.98 2gbsA3 LYS 7 HG2 0.33 -0.13 -0.03 -0.04 1.46 1.59 2gbsA3 LYS 7 HG3 0.22 0.01 -0.05 -0.04 1.46 1.60 2gbsA3 LYS 7 HD2 0.07 0.28 -0.04 -0.04 1.69 1.96 2gbsA3 LYS 7 HD3 0.13 -0.10 -0.09 -0.04 1.68 1.58 2gbsA3 LYS 7 HE2 0.11 -0.08 -0.04 -0.04 2.99 2.93 2gbsA3 LYS 7 HE3 0.07 0.33 -0.04 -0.04 2.99 3.30 2gbsA3 SER 8 H 0.14 0.71 0.31 -0.55 8.46 9.08 2gbsA3 SER 8 HA 0.38 0.15 1.00 -0.75 4.49 5.26 2gbsA3 SER 8 HB2 -0.02 -0.02 -0.17 -0.04 3.95 3.70 2gbsA3 SER 8 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 2gbsA3 GLU 9 H 0.21 0.19 0.13 -0.55 8.60 8.58 2gbsA3 GLU 9 HA 0.11 0.35 0.88 -0.75 4.29 4.88 2gbsA3 GLU 9 HB2 0.10 -0.01 0.20 -0.04 2.09 2.35 2gbsA3 GLU 9 HB3 0.07 -0.05 0.07 -0.04 1.99 2.04 2gbsA3 GLU 9 HG2 0.07 0.03 -0.02 -0.04 2.34 2.37 2gbsA3 GLU 9 HG3 0.09 0.01 -0.29 -0.04 2.34 2.11 2gbsA3 PRO 10 HA 0.16 0.21 0.08 -0.51 4.44 4.38 2gbsA3 PRO 10 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.14 2gbsA3 PRO 10 HB3 -0.19 -0.06 0.12 -0.04 2.02 1.85 2gbsA3 PRO 10 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.95 2gbsA3 PRO 10 HG3 -0.39 0.08 0.11 -0.04 2.03 1.80 2gbsA3 PRO 10 HD2 0.00 0.13 0.42 -0.04 3.68 4.19 2gbsA3 PRO 10 HD3 0.04 0.23 0.46 -0.04 3.65 4.33 2gbsA3 SER 11 H 0.05 0.02 -0.58 -0.55 8.46 7.40 2gbsA3 SER 11 HA 0.02 0.09 0.43 -0.75 4.49 4.28 2gbsA3 SER 11 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.90 2gbsA3 SER 11 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 2gbsA3 VAL 12 H 0.12 0.37 -0.20 -0.55 8.24 7.97 2gbsA3 VAL 12 HA 0.10 0.15 0.76 -0.75 4.13 4.39 2gbsA3 VAL 12 HB 0.14 -0.03 0.22 -0.04 2.12 2.41 2gbsA3 VAL 12 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 2gbsA3 VAL 12 HG23 0.04 -0.02 -0.00 -0.04 0.95 0.93 2gbsA3 TRP 13 H 0.33 0.30 0.13 -0.55 7.97 8.18 2gbsA3 TRP 13 HA 0.13 0.19 0.72 -0.75 4.62 4.91 2gbsA3 TRP 13 HB2 0.07 0.05 -0.16 -0.04 3.23 3.16 2gbsA3 TRP 13 HB3 0.32 -0.04 -0.06 -0.04 3.23 3.41 2gbsA3 TRP 13 HD1 0.68 -0.05 -0.27 -0.04 7.22 7.54 2gbsA3 TRP 13 HE1 0.21 -0.04 -0.15 -0.04 10.20 10.18 2gbsA3 TRP 13 HE3 0.06 0.14 0.04 -0.04 7.59 7.79 2gbsA3 TRP 13 HZ2 0.05 0.05 -0.24 -0.04 7.44 7.26 2gbsA3 TRP 13 HZ3 0.03 0.02 0.00 -0.04 7.13 7.15 2gbsA3 TRP 13 HH2 0.03 0.03 -0.04 -0.04 7.19 7.17 2gbsA3 SER 14 H -0.80 0.20 0.11 -0.55 8.46 7.42 2gbsA3 SER 14 HA 0.46 0.26 0.79 -0.75 4.49 5.25 2gbsA3 SER 14 HB2 0.05 0.20 -0.16 -0.04 3.95 4.00 2gbsA3 SER 14 HB3 -0.09 -0.06 -0.02 -0.04 3.93 3.72 2gbsA3 TRP 15 H 0.25 0.24 0.10 -0.55 7.97 8.02 2gbsA3 TRP 15 HA -0.86 0.11 0.22 -0.75 4.62 3.32 2gbsA3 TRP 15 HB2 -0.72 0.05 0.06 -0.04 3.23 2.58 2gbsA3 TRP 15 HB3 -0.26 0.00 0.10 -0.04 3.23 3.04 2gbsA3 TRP 15 HD1 -0.12 0.02 -0.14 -0.04 7.22 6.94 2gbsA3 TRP 15 HE1 -0.07 0.10 -0.12 -0.04 10.20 10.08 2gbsA3 TRP 15 HE3 -0.83 -0.02 -0.13 -0.04 7.59 6.57 2gbsA3 TRP 15 HZ2 -0.01 0.07 -0.36 -0.04 7.44 7.10 2gbsA3 TRP 15 HZ3 0.07 0.05 -0.38 -0.04 7.13 6.83 2gbsA3 TRP 15 HH2 0.05 0.19 -0.11 -0.04 7.19 7.28 2gbsA3 ASP 16 H -0.01 0.11 -0.16 -0.55 8.40 7.80 2gbsA3 ASP 16 HA -0.27 0.12 0.28 -0.75 4.63 4.01 2gbsA3 ASP 16 HB2 -0.13 -0.01 0.02 -0.04 2.71 2.54 2gbsA3 ASP 16 HB3 -0.11 0.08 0.00 -0.04 2.70 2.63 2gbsA3 GLN 17 H -0.40 0.16 -0.33 -0.55 8.47 7.35 2gbsA3 GLN 17 HA -0.25 0.12 0.47 -0.75 4.36 3.95 2gbsA3 GLN 17 HB2 -1.34 0.05 0.10 -0.04 2.15 0.91 2gbsA3 GLN 17 HB3 -0.81 0.05 0.05 -0.04 2.02 1.27 2gbsA3 GLN 17 HG2 -0.32 0.05 0.00 -0.04 2.40 2.09 2gbsA3 GLN 17 HG3 -0.39 -0.11 -0.02 -0.04 2.39 1.83 2gbsA3 GLN 17 HE21 -0.22 0.12 -0.02 -0.04 6.97 6.81 2gbsA3 GLN 17 HE22 -0.24 -0.04 -0.03 -0.04 7.69 7.34 2gbsA3 GLN 18 H -0.32 0.29 -0.24 -0.55 8.47 7.66 2gbsA3 GLN 18 HA 0.27 0.10 0.47 -0.75 4.36 4.44 2gbsA3 GLN 18 HB2 0.57 0.01 -0.06 -0.04 2.15 2.63 2gbsA3 GLN 18 HB3 -0.25 0.05 -0.04 -0.04 2.02 1.74 2gbsA3 GLN 18 HG2 0.34 -0.01 -0.22 -0.04 2.40 2.47 2gbsA3 GLN 18 HG3 0.03 -0.08 -0.16 -0.04 2.39 2.13 2gbsA3 GLN 18 HE21 0.25 -0.08 -0.29 -0.04 6.97 6.80 2gbsA3 GLN 18 HE22 0.18 0.02 0.07 -0.04 7.69 7.92 2gbsA3 VAL 19 H -0.56 0.45 -0.25 -0.55 8.24 7.33 2gbsA3 VAL 19 HA -0.47 0.10 0.61 -0.75 4.13 3.62 2gbsA3 VAL 19 HB -0.40 0.17 0.12 -0.04 2.12 1.96 2gbsA3 VAL 19 HG13 -0.20 0.01 -0.09 -0.04 0.97 0.65 2gbsA3 VAL 19 HG23 -1.28 0.06 -0.10 -0.04 0.95 -0.40 2gbsA3 ALA 20 H -0.20 0.31 -0.20 -0.55 8.40 7.76 2gbsA3 ALA 20 HA -0.07 0.08 0.49 -0.75 4.34 4.08 2gbsA3 ALA 20 HB3 -0.06 0.05 0.14 -0.04 1.41 1.50 2gbsA3 LYS 21 H -0.00 0.34 -0.33 -0.55 8.42 7.87 2gbsA3 LYS 21 HA 0.04 0.16 0.80 -0.75 4.32 4.57 2gbsA3 LYS 21 HB2 0.19 0.03 0.11 -0.04 1.87 2.15 2gbsA3 LYS 21 HB3 0.11 -0.11 0.19 -0.04 1.79 1.93 2gbsA3 LYS 21 HG2 0.12 0.01 -0.05 -0.04 1.46 1.51 2gbsA3 LYS 21 HG3 0.23 0.18 0.02 -0.04 1.46 1.85 2gbsA3 LYS 21 HD2 0.36 -0.04 -0.07 -0.04 1.69 1.90 2gbsA3 LYS 21 HD3 0.13 0.06 -0.02 -0.04 1.68 1.81 2gbsA3 LYS 21 HE2 0.19 0.01 -0.02 -0.04 2.99 3.13 2gbsA3 LYS 21 HE3 0.58 -0.02 -0.03 -0.04 2.99 3.48 2gbsA3 GLY 22 H -0.06 0.39 -0.87 -0.55 8.43 7.34 2gbsA3 GLY 22 HA2 -0.03 -0.21 0.52 -0.51 4.01 3.78 2gbsA3 GLY 22 HA3 -0.07 0.16 0.39 -0.51 4.01 3.98 2gbsA3 ALA 23 H -0.00 0.09 -0.38 -0.55 8.40 7.56 2gbsA3 ALA 23 HA 0.01 0.21 0.76 -0.75 4.34 4.57 2gbsA3 ALA 23 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 2gbsA3 ALA 24 H 0.02 0.13 -0.44 -0.55 8.40 7.57 2gbsA3 ALA 24 HA 0.02 0.17 0.86 -0.75 4.34 4.63 2gbsA3 ALA 24 HB3 0.03 -0.03 0.09 -0.04 1.41 1.46 2gbsA3 GLY 25 H 0.05 0.26 0.24 -0.55 8.43 8.43 2gbsA3 GLY 25 HA2 0.07 0.14 0.47 -0.51 4.01 4.18 2gbsA3 GLY 25 HA3 0.05 0.15 0.75 -0.51 4.01 4.45 2gbsA3 GLU 26 H 0.08 0.79 0.36 -0.55 8.60 9.29 2gbsA3 GLU 26 HA -0.01 0.13 0.68 -0.75 4.29 4.34 2gbsA3 GLU 26 HB2 -0.06 0.07 -0.07 -0.04 2.09 1.99 2gbsA3 GLU 26 HB3 -0.06 -0.04 0.00 -0.04 1.99 1.85 2gbsA3 GLU 26 HG2 -0.34 0.07 -0.19 -0.04 2.34 1.85 2gbsA3 GLU 26 HG3 -0.20 -0.08 0.12 -0.04 2.34 2.13 2gbsA3 ALA 27 H -0.02 0.15 0.12 -0.55 8.40 8.11 2gbsA3 ALA 27 HA 0.11 0.20 0.62 -0.75 4.34 4.52 2gbsA3 ALA 27 HB3 0.06 0.01 -0.09 -0.04 1.41 1.35 2gbsA3 TRP 28 H 0.22 0.81 0.32 -0.55 7.97 8.77 2gbsA3 TRP 28 HA -0.10 0.13 0.75 -0.75 4.62 4.64 2gbsA3 TRP 28 HB2 -0.03 0.06 0.13 -0.04 3.23 3.35 2gbsA3 TRP 28 HB3 -0.07 -0.08 0.27 -0.04 3.23 3.31 2gbsA3 TRP 28 HD1 -0.05 -0.04 -0.06 -0.04 7.22 7.03 2gbsA3 TRP 28 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.04 2gbsA3 TRP 28 HE3 -0.04 0.06 -0.16 -0.04 7.59 7.40 2gbsA3 TRP 28 HZ2 0.02 0.07 -0.13 -0.04 7.44 7.37 2gbsA3 TRP 28 HZ3 0.25 -0.02 -0.16 -0.04 7.13 7.16 2gbsA3 TRP 28 HH2 0.20 -0.03 -0.13 -0.04 7.19 7.19 2gbsA3 THR 29 H -0.27 0.39 0.04 -0.55 8.28 7.89 2gbsA3 THR 29 HA -0.16 0.15 0.86 -0.75 4.39 4.48 2gbsA3 THR 29 HB -0.14 0.03 -0.09 -0.04 4.32 4.09 2gbsA3 THR 29 HG23 -0.14 0.05 -0.09 -0.04 1.22 1.00 2gbsA3 GLY 30 H -0.19 0.08 0.13 -0.55 8.43 7.91 2gbsA3 GLY 30 HA2 -0.21 0.02 0.25 -0.51 4.01 3.55 2gbsA3 GLY 30 HA3 -0.23 0.23 0.75 -0.51 4.01 4.25 2gbsA3 VAL 31 H -0.20 0.02 0.07 -0.55 8.24 7.57 2gbsA3 VAL 31 HA -0.15 0.14 0.75 -0.75 4.13 4.12 2gbsA3 VAL 31 HB -0.02 -0.11 0.03 -0.04 2.12 1.98 2gbsA3 VAL 31 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.79 2gbsA3 VAL 31 HG23 -0.03 0.00 0.06 -0.04 0.95 0.95 2gbsA3 ARG 32 H -0.12 0.08 0.22 -0.55 8.46 8.09 2gbsA3 ARG 32 HA -0.48 0.23 0.84 -0.75 4.34 4.17 2gbsA3 ARG 32 HB2 -0.27 0.07 -0.12 -0.04 1.90 1.54 2gbsA3 ARG 32 HB3 -0.09 0.00 0.02 -0.04 1.80 1.69 2gbsA3 ARG 32 HG2 0.08 -0.05 0.13 -0.04 1.67 1.79 2gbsA3 ARG 32 HG3 -0.13 0.02 0.07 -0.04 1.67 1.59 2gbsA3 ARG 32 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 2gbsA3 ARG 32 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.14 2gbsA3 ASN 33 H -0.00 -0.04 0.15 -0.55 8.53 8.09 2gbsA3 ASN 33 HA 0.07 0.13 0.57 -0.75 4.76 4.77 2gbsA3 ASN 33 HB2 0.05 -0.01 0.24 -0.04 2.88 3.11 2gbsA3 ASN 33 HB3 0.05 -0.07 0.12 -0.04 2.79 2.85 2gbsA3 ASN 33 HD21 0.06 -0.10 0.13 -0.04 7.03 7.08 2gbsA3 ASN 33 HD22 0.05 0.13 0.09 -0.04 7.74 7.97 2gbsA3 HIS 34 H 0.16 0.24 0.29 -0.55 8.41 8.55 2gbsA3 HIS 34 HA 0.04 0.13 0.29 -0.75 4.63 4.33 2gbsA3 HIS 34 HB2 0.02 0.09 0.19 -0.04 3.26 3.52 2gbsA3 HIS 34 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.24 2gbsA3 HIS 34 HD2 -0.05 -0.01 -0.16 -0.04 6.97 6.70 2gbsA3 HIS 34 HE1 -0.07 0.03 -0.00 -0.04 7.75 7.66 2gbsA3 SER 35 H 0.08 0.08 -0.06 -0.55 8.46 8.02 2gbsA3 SER 35 HA -0.11 0.14 0.42 -0.75 4.49 4.18 2gbsA3 SER 35 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 2gbsA3 SER 35 HB3 -0.04 0.10 0.06 -0.04 3.93 4.01 2gbsA3 ALA 36 H 0.01 -0.02 -0.27 -0.55 8.40 7.57 2gbsA3 ALA 36 HA 0.09 0.19 0.46 -0.75 4.34 4.31 2gbsA3 ALA 36 HB3 0.06 -0.00 0.13 -0.04 1.41 1.56 2gbsA3 LYS 37 H -0.04 0.63 -0.14 -0.55 8.42 8.32 2gbsA3 LYS 37 HA -0.05 0.04 0.33 -0.75 4.32 3.89 2gbsA3 LYS 37 HB2 0.03 0.03 -0.03 -0.04 1.87 1.87 2gbsA3 LYS 37 HB3 -0.18 0.12 0.06 -0.04 1.79 1.74 2gbsA3 LYS 37 HG2 -0.04 -0.00 0.05 -0.04 1.46 1.43 2gbsA3 LYS 37 HG3 0.17 -0.09 0.05 -0.04 1.46 1.56 2gbsA3 LYS 37 HD2 -0.15 0.09 0.14 -0.04 1.69 1.73 2gbsA3 LYS 37 HD3 -0.23 -0.04 -0.05 -0.04 1.68 1.31 2gbsA3 LYS 37 HE2 -0.23 -0.02 -0.18 -0.04 2.99 2.52 2gbsA3 LYS 37 HE3 -0.13 -0.05 -0.11 -0.04 2.99 2.67 2gbsA3 LEU 38 H -0.21 0.46 -0.20 -0.55 8.37 7.87 2gbsA3 LEU 38 HA -0.15 0.06 0.39 -0.75 4.35 3.89 2gbsA3 LEU 38 HB2 -0.32 0.12 0.15 -0.04 1.64 1.54 2gbsA3 LEU 38 HB3 -0.14 -0.02 0.04 -0.04 1.64 1.48 2gbsA3 LEU 38 HG -0.29 0.28 0.12 -0.04 1.64 1.70 2gbsA3 LEU 38 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2gbsA3 LEU 38 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 2gbsA3 HIS 39 H -0.29 0.39 -0.28 -0.55 8.41 7.69 2gbsA3 HIS 39 HA -0.17 0.06 0.49 -0.75 4.63 4.26 2gbsA3 HIS 39 HB2 -0.21 0.11 0.09 -0.04 3.26 3.22 2gbsA3 HIS 39 HB3 -0.53 -0.06 -0.06 -0.04 3.20 2.50 2gbsA3 HIS 39 HD2 0.20 -0.00 -0.05 -0.04 6.97 7.08 2gbsA3 HIS 39 HE1 0.08 -0.08 0.02 -0.04 7.75 7.72 2gbsA3 MET 40 H -0.19 0.42 -0.26 -0.55 8.47 7.90 2gbsA3 MET 40 HA -0.45 0.02 0.42 -0.75 4.52 3.76 2gbsA3 MET 40 HB2 -0.11 0.13 0.10 -0.04 2.15 2.22 2gbsA3 MET 40 HB3 -0.13 -0.05 -0.03 -0.04 2.03 1.78 2gbsA3 MET 40 HG2 -0.16 -0.06 -0.05 -0.04 2.63 2.33 2gbsA3 MET 40 HG3 -0.12 0.25 -0.01 -0.04 2.56 2.64 2gbsA3 MET 40 HE3 0.06 0.03 0.07 -0.04 2.10 2.22 2gbsA3 VAL 41 H -0.15 0.33 -0.38 -0.55 8.24 7.49 2gbsA3 VAL 41 HA -0.07 0.06 0.50 -0.75 4.13 3.86 2gbsA3 VAL 41 HB -0.06 0.16 0.09 -0.04 2.12 2.26 2gbsA3 VAL 41 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.85 2gbsA3 VAL 41 HG23 -0.09 0.08 -0.01 -0.04 0.95 0.89 2gbsA3 ALA 42 H -0.14 0.22 -0.47 -0.55 8.40 7.47 2gbsA3 ALA 42 HA 0.06 0.09 0.48 -0.75 4.34 4.21 2gbsA3 ALA 42 HB3 0.24 0.01 0.07 -0.04 1.41 1.69 2gbsA3 MET 43 H -0.21 0.13 -0.61 -0.55 8.47 7.23 2gbsA3 MET 43 HA 0.15 -0.03 0.49 -0.75 4.52 4.37 2gbsA3 MET 43 HB2 -0.20 0.22 0.13 -0.04 2.15 2.25 2gbsA3 MET 43 HB3 -0.12 -0.04 -0.08 -0.04 2.03 1.74 2gbsA3 MET 43 HG2 -1.14 -0.04 -0.11 -0.04 2.63 1.30 2gbsA3 MET 43 HG3 -1.00 0.21 0.05 -0.04 2.56 1.79 2gbsA3 MET 43 HE3 -0.68 -0.02 -0.21 -0.04 2.10 1.15 2gbsA3 ARG 44 H 0.09 0.14 0.20 -0.55 8.46 8.35 2gbsA3 ARG 44 HA 0.02 0.14 0.88 -0.75 4.34 4.62 2gbsA3 ARG 44 HB2 0.01 -0.07 0.11 -0.04 1.90 1.91 2gbsA3 ARG 44 HB3 0.02 0.08 -0.06 -0.04 1.80 1.81 2gbsA3 ARG 44 HG2 0.03 0.01 0.05 -0.04 1.67 1.72 2gbsA3 ARG 44 HG3 -0.01 0.08 -0.30 -0.04 1.67 1.41 2gbsA3 ARG 44 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2gbsA3 ARG 44 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2gbsA3 ARG 45 H 0.01 0.10 0.07 -0.55 8.46 8.09 2gbsA3 ARG 45 HA 0.02 0.18 0.25 -0.75 4.34 4.03 2gbsA3 ARG 45 HB2 0.01 -0.12 -0.02 -0.04 1.90 1.73 2gbsA3 ARG 45 HB3 0.00 0.00 0.09 -0.04 1.80 1.86 2gbsA3 ARG 45 HG2 0.01 0.05 -0.07 -0.04 1.67 1.63 2gbsA3 ARG 45 HG3 0.02 -0.12 -0.14 -0.04 1.67 1.39 2gbsA3 ARG 45 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 2gbsA3 ARG 45 HD3 0.01 0.09 0.01 -0.04 3.22 3.28 2gbsA3 GLY 46 H 0.01 0.70 0.41 -0.55 8.43 9.01 2gbsA3 GLY 46 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 2gbsA3 GLY 46 HA3 -0.03 0.15 0.88 -0.51 4.01 4.49 2gbsA3 ASP 47 H -0.02 0.29 0.08 -0.55 8.40 8.21 2gbsA3 ASP 47 HA -0.24 0.29 0.90 -0.75 4.63 4.82 2gbsA3 ASP 47 HB2 0.09 0.05 0.16 -0.04 2.71 2.97 2gbsA3 ASP 47 HB3 0.15 0.02 0.04 -0.04 2.70 2.87 2gbsA3 ARG 48 H -0.40 0.84 0.39 -0.55 8.46 8.74 2gbsA3 ARG 48 HA 0.02 0.34 1.19 -0.75 4.34 5.14 2gbsA3 ARG 48 HB2 -0.78 -0.03 0.07 -0.04 1.90 1.12 2gbsA3 ARG 48 HB3 -0.07 -0.04 0.05 -0.04 1.80 1.70 2gbsA3 ARG 48 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 2gbsA3 ARG 48 HG3 -0.19 0.11 -0.32 -0.04 1.67 1.23 2gbsA3 ARG 48 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.03 2gbsA3 ARG 48 HD3 0.26 -0.06 -0.08 -0.04 3.22 3.30 2gbsA3 ALA 49 H 0.25 0.71 0.39 -0.55 8.40 9.20 2gbsA3 ALA 49 HA 0.33 0.18 1.03 -0.75 4.34 5.13 2gbsA3 ALA 49 HB3 0.18 -0.02 -0.19 -0.04 1.41 1.34 2gbsA3 PHE 50 H 0.35 0.70 0.44 -0.55 8.34 9.28 2gbsA3 PHE 50 HA -0.02 0.23 0.97 -0.75 4.62 5.04 2gbsA3 PHE 50 HB2 0.05 -0.02 0.26 -0.04 3.15 3.40 2gbsA3 PHE 50 HB3 -0.07 -0.02 -0.03 -0.04 3.06 2.90 2gbsA3 PHE 50 HD2 -0.24 0.02 -0.04 -0.04 7.28 6.99 2gbsA3 PHE 50 HE2 -0.64 -0.01 -0.11 -0.04 7.38 6.58 2gbsA3 PHE 50 HZ -1.16 0.26 0.06 -0.04 7.32 6.43 2gbsA3 TYR 51 H 0.13 0.78 0.36 -0.55 8.29 9.02 2gbsA3 TYR 51 HA 0.06 0.13 0.76 -0.75 4.56 4.76 2gbsA3 TYR 51 HB2 0.02 0.06 -0.03 -0.04 3.06 3.08 2gbsA3 TYR 51 HB3 -0.39 -0.18 0.22 -0.04 2.98 2.59 2gbsA3 TYR 51 HD2 0.13 0.00 -0.23 -0.04 7.15 7.00 2gbsA3 TYR 51 HE2 0.34 0.03 -0.16 -0.04 6.85 7.01 2gbsA3 TYR 52 H 0.03 0.56 0.36 -0.55 8.29 8.69 2gbsA3 TYR 52 HA -0.06 0.27 1.00 -0.75 4.56 5.02 2gbsA3 TYR 52 HB2 -0.02 -0.05 -0.09 -0.04 3.06 2.86 2gbsA3 TYR 52 HB3 0.00 0.18 0.13 -0.04 2.98 3.26 2gbsA3 TYR 52 HD2 -0.01 -0.06 -0.30 -0.04 7.15 6.74 2gbsA3 TYR 52 HE2 0.02 -0.04 -0.24 -0.04 6.85 6.55 2gbsA3 HIS 53 H -0.30 0.70 0.39 -0.55 8.41 8.65 2gbsA3 HIS 53 HA -0.02 0.28 0.88 -0.75 4.63 5.02 2gbsA3 HIS 53 HB2 -0.20 -0.10 0.32 -0.04 3.26 3.25 2gbsA3 HIS 53 HB3 -0.12 0.35 0.30 -0.04 3.20 3.69 2gbsA3 HIS 53 HD2 0.22 0.20 0.15 -0.04 6.97 7.49 2gbsA3 HIS 53 HE1 0.05 0.00 0.02 -0.04 7.75 7.78 2gbsA3 SER 54 H 0.09 0.47 0.12 -0.55 8.46 8.60 2gbsA3 SER 54 HA 0.03 0.13 0.62 -0.75 4.49 4.51 2gbsA3 SER 54 HB2 0.29 0.02 -0.07 -0.04 3.95 4.14 2gbsA3 SER 54 HB3 0.16 -0.07 -0.26 -0.04 3.93 3.71 2gbsA3 ASN 55 H 0.09 0.18 0.06 -0.55 8.53 8.32 2gbsA3 ASN 55 HA 0.04 0.05 0.40 -0.75 4.76 4.49 2gbsA3 ASN 55 HB2 0.05 -0.02 -0.03 -0.04 2.88 2.84 2gbsA3 ASN 55 HB3 0.03 0.15 0.29 -0.04 2.79 3.22 2gbsA3 ASN 55 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 2gbsA3 ASN 55 HD22 0.01 0.01 -0.05 -0.04 7.74 7.66 2gbsA3 GLU 56 H -0.03 0.53 0.26 -0.55 8.60 8.82 2gbsA3 GLU 56 HA -0.03 0.18 0.85 -0.75 4.29 4.54 2gbsA3 GLU 56 HB2 -0.04 0.00 0.01 -0.04 2.09 2.02 2gbsA3 GLU 56 HB3 -0.09 -0.00 0.09 -0.04 1.99 1.95 2gbsA3 GLU 56 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.24 2gbsA3 GLU 56 HG3 -0.08 0.02 -0.14 -0.04 2.34 2.10 2gbsA3 GLY 57 H -0.04 0.19 0.04 -0.55 8.43 8.07 2gbsA3 GLY 57 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 2gbsA3 GLY 57 HA3 -0.04 0.12 0.60 -0.51 4.01 4.19 2gbsA3 LYS 58 H -0.12 0.50 -0.61 -0.55 8.42 7.63 2gbsA3 LYS 58 HA -0.41 0.26 0.34 -0.75 4.32 3.76 2gbsA3 LYS 58 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 2gbsA3 LYS 58 HB3 0.12 -0.05 0.13 -0.04 1.79 1.95 2gbsA3 LYS 58 HG2 0.04 -0.00 -0.14 -0.04 1.46 1.32 2gbsA3 LYS 58 HG3 -0.00 -0.06 -0.43 -0.04 1.46 0.93 2gbsA3 LYS 58 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 2gbsA3 LYS 58 HD3 0.09 -0.00 -0.02 -0.04 1.68 1.70 2gbsA3 LYS 58 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 2gbsA3 LYS 58 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 2gbsA3 GLU 59 H -0.49 0.27 0.14 -0.55 8.60 7.97 2gbsA3 GLU 59 HA -0.03 0.21 0.77 -0.75 4.29 4.49 2gbsA3 GLU 59 HB2 -0.08 0.03 -0.36 -0.04 2.09 1.64 2gbsA3 GLU 59 HB3 -0.04 0.15 -0.53 -0.04 1.99 1.52 2gbsA3 GLU 59 HG2 -0.00 -0.10 0.00 -0.04 2.34 2.20 2gbsA3 GLU 59 HG3 -0.11 -0.02 -0.30 -0.04 2.34 1.86 2gbsA3 ILE 60 H -0.09 0.87 0.18 -0.55 8.25 8.67 2gbsA3 ILE 60 HA -0.11 0.20 0.97 -0.75 4.18 4.48 2gbsA3 ILE 60 HB -0.34 0.02 0.22 -0.04 1.89 1.75 2gbsA3 ILE 60 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.31 2gbsA3 ILE 60 HG13 0.03 0.03 -0.11 -0.04 1.21 1.13 2gbsA3 ILE 60 HG23 -0.65 -0.01 -0.16 -0.04 0.93 0.06 2gbsA3 ILE 60 HD13 -0.47 -0.00 -0.06 -0.04 0.88 0.30 2gbsA3 VAL 61 H -0.33 0.52 0.29 -0.55 8.24 8.18 2gbsA3 VAL 61 HA -0.31 0.18 0.80 -0.75 4.13 4.04 2gbsA3 VAL 61 HB -0.52 0.02 0.01 -0.04 2.12 1.59 2gbsA3 VAL 61 HG13 -0.20 -0.00 -0.14 -0.04 0.97 0.59 2gbsA3 VAL 61 HG23 -0.75 0.02 0.10 -0.04 0.95 0.27 2gbsA3 GLY 62 H -0.67 0.17 0.29 -0.55 8.43 7.68 2gbsA3 GLY 62 HA2 -0.56 0.19 1.06 -0.51 4.01 4.19 2gbsA3 GLY 62 HA3 -2.42 0.02 0.22 -0.51 4.01 1.32 2gbsA3 ILE 63 H -0.02 0.68 0.33 -0.55 8.25 8.70 2gbsA3 ILE 63 HA 0.21 0.23 1.07 -0.75 4.18 4.94 2gbsA3 ILE 63 HB 0.25 -0.03 0.26 -0.04 1.89 2.32 2gbsA3 ILE 63 HG12 -0.09 -0.01 -0.08 -0.04 1.49 1.27 2gbsA3 ILE 63 HG13 0.02 -0.07 -0.15 -0.04 1.21 0.96 2gbsA3 ILE 63 HG23 0.52 0.01 -0.11 -0.04 0.93 1.31 2gbsA3 ILE 63 HD13 0.18 0.01 -0.07 -0.04 0.88 0.96 2gbsA3 ALA 64 H 0.34 0.76 0.41 -0.55 8.40 9.37 2gbsA3 ALA 64 HA 0.36 0.21 1.08 -0.75 4.34 5.24 2gbsA3 ALA 64 HB3 0.32 -0.03 -0.07 -0.04 1.41 1.59 2gbsA3 GLU 65 H 0.17 0.69 0.32 -0.55 8.60 9.23 2gbsA3 GLU 65 HA 0.09 0.37 1.12 -0.75 4.29 5.11 2gbsA3 GLU 65 HB2 0.11 -0.04 -0.13 -0.04 2.09 1.99 2gbsA3 GLU 65 HB3 0.09 -0.01 -0.01 -0.04 1.99 2.01 2gbsA3 GLU 65 HG2 0.04 0.03 -0.18 -0.04 2.34 2.18 2gbsA3 GLU 65 HG3 0.03 0.12 -0.07 -0.04 2.34 2.37 2gbsA3 ILE 66 H 0.04 0.77 0.25 -0.55 8.25 8.76 2gbsA3 ILE 66 HA 0.05 0.09 0.62 -0.75 4.18 4.19 2gbsA3 ILE 66 HB 0.03 0.08 0.15 -0.04 1.89 2.11 2gbsA3 ILE 66 HG12 0.06 0.17 -0.13 -0.04 1.49 1.55 2gbsA3 ILE 66 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.08 2gbsA3 ILE 66 HG23 0.02 -0.06 -0.39 -0.04 0.93 0.46 2gbsA3 ILE 66 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.54 2gbsA3 ILE 67 H 0.06 0.64 0.39 -0.55 8.25 8.78 2gbsA3 ILE 67 HA 0.03 0.13 0.89 -0.75 4.18 4.47 2gbsA3 ILE 67 HB 0.03 -0.00 0.12 -0.04 1.89 2.00 2gbsA3 ILE 67 HG12 0.06 -0.02 -0.11 -0.04 1.49 1.38 2gbsA3 ILE 67 HG13 0.05 -0.02 -0.27 -0.04 1.21 0.93 2gbsA3 ILE 67 HG23 0.04 0.02 -0.18 -0.04 0.93 0.77 2gbsA3 ILE 67 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.71 2gbsA3 ARG 68 H 0.05 0.16 -0.07 -0.55 8.46 8.05 2gbsA3 ARG 68 HA 0.03 0.06 0.59 -0.75 4.34 4.27 2gbsA3 ARG 68 HB2 0.04 0.10 -0.20 -0.04 1.90 1.80 2gbsA3 ARG 68 HB3 0.13 -0.25 0.15 -0.04 1.80 1.78 2gbsA3 ARG 68 HG2 0.05 0.19 -0.07 -0.04 1.67 1.79 2gbsA3 ARG 68 HG3 -0.03 0.01 0.09 -0.04 1.67 1.69 2gbsA3 ARG 68 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.09 2gbsA3 ARG 68 HD3 -0.10 -0.07 -0.06 -0.04 3.22 2.95 2gbsA3 GLU 69 H 0.04 0.09 0.06 -0.55 8.60 8.25 2gbsA3 GLU 69 HA 0.04 0.11 0.35 -0.75 4.29 4.03 2gbsA3 GLU 69 HB2 0.04 0.03 0.00 -0.04 2.09 2.13 2gbsA3 GLU 69 HB3 0.03 0.11 0.14 -0.04 1.99 2.23 2gbsA3 GLU 69 HG2 0.02 0.06 0.08 -0.04 2.34 2.45 2gbsA3 GLU 69 HG3 0.02 -0.23 0.13 -0.04 2.34 2.22 2gbsA3 ALA 70 H 0.02 0.30 0.19 -0.55 8.40 8.36 2gbsA3 ALA 70 HA -0.01 0.14 0.32 -0.75 4.34 4.04 2gbsA3 ALA 70 HB3 -0.04 0.05 0.06 -0.04 1.41 1.44 2gbsA3 TYR 71 H -0.16 0.65 0.41 -0.55 8.29 8.65 2gbsA3 TYR 71 HA -0.01 0.19 0.84 -0.75 4.56 4.82 2gbsA3 TYR 71 HB2 -0.00 -0.01 0.09 -0.04 3.06 3.10 2gbsA3 TYR 71 HB3 -0.01 0.04 -0.08 -0.04 2.98 2.90 2gbsA3 TYR 71 HD2 -0.00 0.22 -0.05 -0.04 7.15 7.28 2gbsA3 TYR 71 HE2 -0.00 -0.08 -0.13 -0.04 6.85 6.60 2gbsA3 PRO 72 HA -0.02 0.19 0.40 -0.51 4.44 4.50 2gbsA3 PRO 72 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 2gbsA3 PRO 72 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2gbsA3 PRO 72 HG2 0.13 0.00 0.07 -0.04 2.03 2.20 2gbsA3 PRO 72 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 2gbsA3 PRO 72 HD2 0.19 0.09 0.23 -0.04 3.68 4.14 2gbsA3 PRO 72 HD3 0.06 0.17 0.15 -0.04 3.65 3.98 2gbsA3 ASP 73 H -0.03 0.69 0.17 -0.55 8.40 8.69 2gbsA3 ASP 73 HA -0.17 0.14 0.38 -0.75 4.63 4.23 2gbsA3 ASP 73 HB2 -0.04 0.06 -0.35 -0.04 2.71 2.34 2gbsA3 ASP 73 HB3 0.03 -0.10 0.01 -0.04 2.70 2.60 2gbsA3 PRO 74 HA 0.02 0.17 0.28 -0.51 4.44 4.41 2gbsA3 PRO 74 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2gbsA3 PRO 74 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 2gbsA3 PRO 74 HG2 -0.04 -0.03 -0.01 -0.04 2.03 1.91 2gbsA3 PRO 74 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 2gbsA3 PRO 74 HD2 -0.10 -0.06 0.16 -0.04 3.68 3.64 2gbsA3 PRO 74 HD3 -0.03 0.32 0.18 -0.04 3.65 4.08 2gbsA3 THR 75 H -0.05 -0.03 -0.52 -0.55 8.28 7.13 2gbsA3 THR 75 HA -0.03 0.21 0.59 -0.75 4.39 4.40 2gbsA3 THR 75 HB -0.09 -0.03 -0.02 -0.04 4.32 4.14 2gbsA3 THR 75 HG23 -0.14 -0.03 -0.18 -0.04 1.22 0.83 2gbsA3 ASP 76 H 0.01 0.34 -0.27 -0.55 8.40 7.93 2gbsA3 ASP 76 HA 0.07 0.12 0.76 -0.75 4.63 4.83 2gbsA3 ASP 76 HB2 0.30 0.03 0.08 -0.04 2.71 3.08 2gbsA3 ASP 76 HB3 0.13 0.23 0.17 -0.04 2.70 3.19 2gbsA3 ALA 77 H 0.06 0.13 0.19 -0.55 8.40 8.23 2gbsA3 ALA 77 HA 0.02 0.25 0.54 -0.75 4.34 4.39 2gbsA3 ALA 77 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2gbsA3 SER 78 H 0.05 -0.12 -0.09 -0.55 8.46 7.75 2gbsA3 SER 78 HA 0.00 0.23 0.61 -0.75 4.49 4.58 2gbsA3 SER 78 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2gbsA3 SER 78 HB3 -0.03 -0.20 0.10 -0.04 3.93 3.75 2gbsA3 GLY 79 H 0.02 -0.15 -0.04 -0.55 8.43 7.72 2gbsA3 GLY 79 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 2gbsA3 GLY 79 HA3 -0.01 0.27 0.79 -0.51 4.01 4.55 2gbsA3 LYS 80 H -0.08 -0.19 0.09 -0.55 8.42 7.69 2gbsA3 LYS 80 HA -0.14 0.27 0.67 -0.75 4.32 4.37 2gbsA3 LYS 80 HB2 -0.17 0.03 -0.05 -0.04 1.87 1.63 2gbsA3 LYS 80 HB3 -0.45 -0.08 0.03 -0.04 1.79 1.24 2gbsA3 LYS 80 HG2 -0.41 -0.02 -0.09 -0.04 1.46 0.89 2gbsA3 LYS 80 HG3 -0.19 0.07 0.04 -0.04 1.46 1.34 2gbsA3 LYS 80 HD2 -0.25 -0.04 -0.03 -0.04 1.69 1.33 2gbsA3 LYS 80 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.48 2gbsA3 LYS 80 HE2 -0.09 0.05 -0.04 -0.04 2.99 2.87 2gbsA3 LYS 80 HE3 -0.12 -0.03 -0.05 -0.04 2.99 2.75 2gbsA3 PHE 81 H -0.05 -0.17 0.10 -0.55 8.34 7.66 2gbsA3 PHE 81 HA -0.08 0.18 0.75 -0.75 4.62 4.71 2gbsA3 PHE 81 HB2 -0.06 -0.11 0.14 -0.04 3.15 3.08 2gbsA3 PHE 81 HB3 -0.08 0.08 0.09 -0.04 3.06 3.12 2gbsA3 PHE 81 HD2 -0.06 -0.07 0.03 -0.04 7.28 7.14 2gbsA3 PHE 81 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.28 2gbsA3 PHE 81 HZ -0.00 0.02 0.03 -0.04 7.32 7.33 2gbsA3 VAL 82 H 0.07 0.18 0.17 -0.55 8.24 8.11 2gbsA3 VAL 82 HA -0.08 0.18 0.83 -0.75 4.13 4.31 2gbsA3 VAL 82 HB -0.08 0.06 -0.20 -0.04 2.12 1.86 2gbsA3 VAL 82 HG13 -0.05 0.03 -0.41 -0.04 0.97 0.50 2gbsA3 VAL 82 HG23 -0.07 -0.02 -0.16 -0.04 0.95 0.66 2gbsA3 CYS 83 H -0.31 0.86 0.27 -0.55 8.50 8.77 2gbsA3 CYS 83 HA -0.10 0.19 0.84 -0.75 4.58 4.75 2gbsA3 CYS 83 HB2 -0.18 -0.01 -0.26 -0.04 2.97 2.49 2gbsA3 CYS 83 HB3 -0.18 -0.16 -0.10 -0.04 2.97 2.48 2gbsA3 VAL 84 H 0.00 0.21 0.18 -0.55 8.24 8.08 2gbsA3 VAL 84 HA 0.06 0.35 0.84 -0.75 4.13 4.63 2gbsA3 VAL 84 HB 0.03 0.10 -0.06 -0.04 2.12 2.15 2gbsA3 VAL 84 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.68 2gbsA3 VAL 84 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 2gbsA3 ASP 85 H 0.17 0.43 0.13 -0.55 8.40 8.58 2gbsA3 ASP 85 HA 0.13 0.09 0.70 -0.75 4.63 4.79 2gbsA3 ASP 85 HB2 0.20 0.00 -0.07 -0.04 2.71 2.80 2gbsA3 ASP 85 HB3 0.10 0.00 -0.00 -0.04 2.70 2.76 2gbsA3 ILE 86 H 0.11 0.66 0.24 -0.55 8.25 8.71 2gbsA3 ILE 86 HA 0.08 0.21 1.09 -0.75 4.18 4.80 2gbsA3 ILE 86 HB 0.10 0.03 -0.08 -0.04 1.89 1.90 2gbsA3 ILE 86 HG12 0.16 0.14 0.08 -0.04 1.49 1.83 2gbsA3 ILE 86 HG13 0.17 -0.04 -0.22 -0.04 1.21 1.08 2gbsA3 ILE 86 HG23 0.03 -0.02 -0.38 -0.04 0.93 0.52 2gbsA3 ILE 86 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 2gbsA3 LYS 87 H 0.10 0.57 0.33 -0.55 8.42 8.87 2gbsA3 LYS 87 HA 0.09 0.11 0.79 -0.75 4.32 4.56 2gbsA3 LYS 87 HB2 0.04 0.18 0.10 -0.04 1.87 2.16 2gbsA3 LYS 87 HB3 0.06 0.01 -0.21 -0.04 1.79 1.60 2gbsA3 LYS 87 HG2 0.06 -0.06 -0.06 -0.04 1.46 1.37 2gbsA3 LYS 87 HG3 0.08 -0.09 -0.28 -0.04 1.46 1.13 2gbsA3 LYS 87 HD2 0.04 0.36 0.01 -0.04 1.69 2.05 2gbsA3 LYS 87 HD3 0.04 -0.00 -0.16 -0.04 1.68 1.51 2gbsA3 LYS 87 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2gbsA3 LYS 87 HE3 0.04 -0.06 -0.10 -0.04 2.99 2.83 2gbsA3 ALA 88 H -0.02 0.27 0.12 -0.55 8.40 8.22 2gbsA3 ALA 88 HA 0.19 0.02 0.70 -0.75 4.34 4.50 2gbsA3 ALA 88 HB3 -0.62 -0.02 -0.13 -0.04 1.41 0.59 2gbsA3 ASP 89 H 0.38 0.61 0.37 -0.55 8.40 9.22 2gbsA3 ASP 89 HA 0.12 0.19 0.78 -0.75 4.63 4.98 2gbsA3 ASP 89 HB2 0.18 -0.03 -0.07 -0.04 2.71 2.75 2gbsA3 ASP 89 HB3 0.26 -0.04 0.14 -0.04 2.70 3.01 2gbsA3 LYS 90 H 0.33 0.22 0.27 -0.55 8.42 8.68 2gbsA3 LYS 90 HA 0.23 0.18 0.62 -0.75 4.32 4.59 2gbsA3 LYS 90 HB2 0.12 0.10 0.09 -0.04 1.87 2.14 2gbsA3 LYS 90 HB3 0.13 0.07 -0.17 -0.04 1.79 1.77 2gbsA3 LYS 90 HG2 0.17 -0.11 -0.01 -0.04 1.46 1.46 2gbsA3 LYS 90 HG3 0.11 0.03 -0.20 -0.04 1.46 1.36 2gbsA3 LYS 90 HD2 0.10 -0.00 -0.08 -0.04 1.69 1.67 2gbsA3 LYS 90 HD3 0.11 -0.04 -0.08 -0.04 1.68 1.63 2gbsA3 LYS 90 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.91 2gbsA3 LYS 90 HE3 0.06 0.13 -0.07 -0.04 2.99 3.08 2gbsA3 PRO 91 HA -0.08 -0.05 0.89 -0.51 4.44 4.69 2gbsA3 PRO 91 HB2 0.09 0.22 0.06 -0.04 2.28 2.61 2gbsA3 PRO 91 HB3 0.53 -0.11 0.05 -0.04 2.02 2.45 2gbsA3 PRO 91 HG2 0.13 0.11 0.01 -0.04 2.03 2.23 2gbsA3 PRO 91 HG3 0.25 -0.01 0.03 -0.04 2.03 2.26 2gbsA3 PRO 91 HD2 0.15 0.13 0.21 -0.04 3.68 4.13 2gbsA3 PRO 91 HD3 0.27 0.13 0.14 -0.04 3.65 4.14 2gbsA3 LEU 92 H -0.18 0.69 0.35 -0.55 8.37 8.68 2gbsA3 LEU 92 HA -0.07 0.07 0.50 -0.75 4.35 4.09 2gbsA3 LEU 92 HB2 -0.19 0.03 -0.03 -0.04 1.64 1.42 2gbsA3 LEU 92 HB3 -0.14 0.07 0.03 -0.04 1.64 1.56 2gbsA3 LEU 92 HG -0.20 -0.10 -0.22 -0.04 1.64 1.08 2gbsA3 LEU 92 HD13 -0.33 0.03 -0.11 -0.04 0.93 0.49 2gbsA3 LEU 92 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.71 2gbsA3 LYS 93 H -0.08 0.12 0.11 -0.55 8.42 8.02 2gbsA3 LYS 93 HA -0.04 0.03 0.46 -0.75 4.32 4.01 2gbsA3 LYS 93 HB2 -0.07 -0.06 -0.01 -0.04 1.87 1.69 2gbsA3 LYS 93 HB3 -0.09 0.31 0.26 -0.04 1.79 2.23 2gbsA3 LYS 93 HG2 -0.11 0.07 0.01 -0.04 1.46 1.38 2gbsA3 LYS 93 HG3 -0.08 -0.03 -0.14 -0.04 1.46 1.18 2gbsA3 LYS 93 HD2 -0.05 -0.01 0.07 -0.04 1.69 1.66 2gbsA3 LYS 93 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 2gbsA3 LYS 93 HE2 -0.07 -0.04 0.02 -0.04 2.99 2.86 2gbsA3 LYS 93 HE3 -0.07 -0.05 0.03 -0.04 2.99 2.86 2gbsA3 THR 94 H -0.09 0.66 0.18 -0.55 8.28 8.48 2gbsA3 THR 94 HA -0.06 0.18 0.84 -0.75 4.39 4.60 2gbsA3 THR 94 HB -0.08 -0.03 0.01 -0.04 4.32 4.18 2gbsA3 THR 94 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 2gbsA3 PRO 95 HA -0.16 0.20 0.51 -0.51 4.44 4.48 2gbsA3 PRO 95 HB2 -0.07 -0.05 -0.01 -0.04 2.28 2.11 2gbsA3 PRO 95 HB3 -0.12 -0.05 -0.09 -0.04 2.02 1.72 2gbsA3 PRO 95 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 2gbsA3 PRO 95 HG3 -0.08 0.06 0.04 -0.04 2.03 2.01 2gbsA3 PRO 95 HD2 -0.05 0.06 0.19 -0.04 3.68 3.83 2gbsA3 PRO 95 HD3 -0.06 0.30 0.10 -0.04 3.65 3.95 2gbsA3 VAL 96 H -0.18 0.54 0.32 -0.55 8.24 8.37 2gbsA3 VAL 96 HA -0.10 0.13 0.70 -0.75 4.13 4.11 2gbsA3 VAL 96 HB -0.23 -0.11 0.25 -0.04 2.12 1.98 2gbsA3 VAL 96 HG13 -0.13 0.00 -0.13 -0.04 0.97 0.67 2gbsA3 VAL 96 HG23 -0.20 0.07 0.04 -0.04 0.95 0.81 2gbsA3 THR 97 H -0.06 0.24 0.22 -0.55 8.28 8.13 2gbsA3 THR 97 HA -0.02 0.21 0.77 -0.75 4.39 4.60 2gbsA3 THR 97 HB -0.01 0.01 0.23 -0.04 4.32 4.51 2gbsA3 THR 97 HG23 -0.03 0.06 -0.00 -0.04 1.22 1.21 2gbsA3 LEU 98 H 0.05 0.87 0.37 -0.55 8.37 9.11 2gbsA3 LEU 98 HA 0.05 0.06 0.33 -0.75 4.35 4.04 2gbsA3 LEU 98 HB2 0.19 0.03 0.10 -0.04 1.64 1.91 2gbsA3 LEU 98 HB3 0.06 -0.00 0.12 -0.04 1.64 1.78 2gbsA3 LEU 98 HG 0.03 -0.00 -0.15 -0.04 1.64 1.48 2gbsA3 LEU 98 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 2gbsA3 LEU 98 HD23 0.08 0.01 -0.03 -0.04 0.89 0.90 2gbsA3 ALA 99 H 0.01 0.14 -0.17 -0.55 8.40 7.83 2gbsA3 ALA 99 HA -0.00 0.12 0.39 -0.75 4.34 4.10 2gbsA3 ALA 99 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 2gbsA3 ALA 100 H -0.02 0.11 -0.36 -0.55 8.40 7.58 2gbsA3 ALA 100 HA -0.03 0.10 0.43 -0.75 4.34 4.09 2gbsA3 ALA 100 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 2gbsA3 VAL 101 H -0.03 0.43 -0.26 -0.55 8.24 7.83 2gbsA3 VAL 101 HA -0.06 0.01 0.37 -0.75 4.13 3.69 2gbsA3 VAL 101 HB -0.03 0.17 0.02 -0.04 2.12 2.23 2gbsA3 VAL 101 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 2gbsA3 VAL 101 HG23 -0.07 0.07 -0.13 -0.04 0.95 0.77 2gbsA3 LYS 102 H -0.03 0.33 -0.45 -0.55 8.42 7.73 2gbsA3 LYS 102 HA -0.03 0.06 0.35 -0.75 4.32 3.95 2gbsA3 LYS 102 HB2 -0.02 0.15 0.06 -0.04 1.87 2.02 2gbsA3 LYS 102 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2gbsA3 LYS 102 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 2gbsA3 LYS 102 HG3 -0.01 0.27 0.04 -0.04 1.46 1.71 2gbsA3 LYS 102 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 2gbsA3 LYS 102 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2gbsA3 LYS 102 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.79 2gbsA3 LYS 102 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.85 2gbsA3 ALA 103 H -0.03 0.25 -0.75 -0.55 8.40 7.32 2gbsA3 ALA 103 HA -0.02 0.06 0.43 -0.75 4.34 4.06 2gbsA3 ALA 103 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2gbsA3 GLU 104 H -0.04 0.29 -0.35 -0.55 8.60 7.95 2gbsA3 GLU 104 HA -0.03 0.25 0.87 -0.75 4.29 4.63 2gbsA3 GLU 104 HB2 -0.04 0.11 0.02 -0.04 2.09 2.14 2gbsA3 GLU 104 HB3 -0.04 -0.13 0.13 -0.04 1.99 1.90 2gbsA3 GLU 104 HG2 -0.03 0.10 0.04 -0.04 2.34 2.41 2gbsA3 GLU 104 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.27 2gbsA3 PRO 105 HA -0.02 0.15 0.26 -0.51 4.44 4.32 2gbsA3 PRO 105 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 2gbsA3 PRO 105 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2gbsA3 PRO 105 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2gbsA3 PRO 105 HG3 -0.02 0.10 0.08 -0.04 2.03 2.16 2gbsA3 PRO 105 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2gbsA3 PRO 105 HD3 -0.02 0.42 0.29 -0.04 3.65 4.29 2gbsA3 ARG 106 H -0.02 0.13 -0.23 -0.55 8.46 7.78 2gbsA3 ARG 106 HA -0.02 0.16 0.42 -0.75 4.34 4.14 2gbsA3 ARG 106 HB2 -0.01 0.03 0.03 -0.04 1.90 1.91 2gbsA3 ARG 106 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 2gbsA3 ARG 106 HG2 -0.01 -0.04 -0.13 -0.04 1.67 1.45 2gbsA3 ARG 106 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 2gbsA3 ARG 106 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 2gbsA3 ARG 106 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.17 2gbsA3 LEU 107 H -0.03 0.15 -0.25 -0.55 8.37 7.70 2gbsA3 LEU 107 HA -0.03 -0.00 0.63 -0.75 4.35 4.19 2gbsA3 LEU 107 HB2 -0.05 0.24 0.19 -0.04 1.64 1.98 2gbsA3 LEU 107 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.61 2gbsA3 LEU 107 HG -0.05 -0.08 -0.02 -0.04 1.64 1.46 2gbsA3 LEU 107 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.78 2gbsA3 LEU 107 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 2gbsA3 ALA 108 H -0.03 0.43 -0.24 -0.55 8.40 8.01 2gbsA3 ALA 108 HA -0.04 0.05 0.41 -0.75 4.34 4.02 2gbsA3 ALA 108 HB3 -0.03 0.05 0.01 -0.04 1.41 1.41 2gbsA3 ASP 109 H -0.03 0.10 -0.82 -0.55 8.40 7.10 2gbsA3 ASP 109 HA -0.04 0.22 0.76 -0.75 4.63 4.82 2gbsA3 ASP 109 HB2 -0.02 0.05 -0.04 -0.04 2.71 2.66 2gbsA3 ASP 109 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 2gbsA3 MET 110 H -0.03 0.22 -0.42 -0.55 8.47 7.69 2gbsA3 MET 110 HA -0.00 0.06 0.48 -0.75 4.52 4.30 2gbsA3 MET 110 HB2 -0.02 0.05 0.22 -0.04 2.15 2.36 2gbsA3 MET 110 HB3 -0.03 0.13 0.10 -0.04 2.03 2.20 2gbsA3 MET 110 HG2 0.01 -0.24 0.01 -0.04 2.63 2.38 2gbsA3 MET 110 HG3 0.03 -0.02 0.13 -0.04 2.56 2.65 2gbsA3 MET 110 HE3 -0.08 0.03 -0.03 -0.04 2.10 1.98 2gbsA3 ALA 111 H 0.03 0.17 0.17 -0.55 8.40 8.21 2gbsA3 ALA 111 HA 0.07 0.11 0.34 -0.75 4.34 4.10 2gbsA3 ALA 111 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 2gbsA3 LEU 112 H -0.00 0.05 -0.34 -0.55 8.37 7.54 2gbsA3 LEU 112 HA -0.04 0.15 0.19 -0.75 4.35 3.89 2gbsA3 LEU 112 HB2 -0.12 -0.04 -0.03 -0.04 1.64 1.41 2gbsA3 LEU 112 HB3 -0.09 0.02 -0.09 -0.04 1.64 1.44 2gbsA3 LEU 112 HG -0.15 0.05 -0.26 -0.04 1.64 1.24 2gbsA3 LEU 112 HD13 -0.41 0.00 -0.05 -0.04 0.93 0.43 2gbsA3 LEU 112 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.39 2gbsA3 MET 113 H -0.04 0.30 -0.56 -0.55 8.47 7.63 2gbsA3 MET 113 HA -0.05 0.08 0.53 -0.75 4.52 4.33 2gbsA3 MET 113 HB2 -0.05 -0.03 -0.06 -0.04 2.15 1.97 2gbsA3 MET 113 HB3 -0.05 0.16 -0.35 -0.04 2.03 1.75 2gbsA3 MET 113 HG2 -0.04 -0.04 0.07 -0.04 2.63 2.58 2gbsA3 MET 113 HG3 -0.04 0.01 0.08 -0.04 2.56 2.56 2gbsA3 MET 113 HE3 -0.03 -0.01 -0.25 -0.04 2.10 1.77 2gbsA3 LYS 114 H -0.08 0.24 -0.32 -0.55 8.42 7.71 2gbsA3 LYS 114 HA -0.25 0.12 0.69 -0.75 4.32 4.12 2gbsA3 LYS 114 HB2 -0.16 -0.06 0.10 -0.04 1.87 1.72 2gbsA3 LYS 114 HB3 -0.83 -0.08 -0.05 -0.04 1.79 0.79 2gbsA3 LYS 114 HG2 -0.17 -0.01 -0.03 -0.04 1.46 1.21 2gbsA3 LYS 114 HG3 -0.09 0.22 -0.30 -0.04 1.46 1.25 2gbsA3 LYS 114 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.52 2gbsA3 LYS 114 HD3 -0.15 -0.06 -0.02 -0.04 1.68 1.41 2gbsA3 LYS 114 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.87 2gbsA3 LYS 114 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.90 2gbsA3 TYR 115 H -0.01 0.87 0.00 -0.55 8.29 8.61 2gbsA3 TYR 115 HA 0.02 0.16 0.88 -0.75 4.56 4.87 2gbsA3 TYR 115 HB2 0.03 0.02 0.19 -0.04 3.06 3.26 2gbsA3 TYR 115 HB3 0.03 -0.12 0.07 -0.04 2.98 2.93 2gbsA3 TYR 115 HD2 0.03 -0.01 0.00 -0.04 7.15 7.14 2gbsA3 TYR 115 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2gbsA3 SER 116 H 0.05 0.27 -0.08 -0.55 8.46 8.15 2gbsA3 SER 116 HA 0.02 0.20 0.51 -0.75 4.49 4.47 2gbsA3 SER 116 HB2 0.04 -0.05 0.02 -0.04 3.95 3.93 2gbsA3 SER 116 HB3 0.04 -0.05 0.13 -0.04 3.93 4.00 2gbsA3 ARG 117 H 0.12 -0.02 -0.63 -0.55 8.46 7.38 2gbsA3 ARG 117 HA 0.07 0.16 0.62 -0.75 4.34 4.44 2gbsA3 ARG 117 HB2 0.08 0.02 0.01 -0.04 1.90 1.96 2gbsA3 ARG 117 HB3 0.10 -0.01 -0.04 -0.04 1.80 1.81 2gbsA3 ARG 117 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.64 2gbsA3 ARG 117 HG3 0.06 -0.04 0.06 -0.04 1.67 1.70 2gbsA3 ARG 117 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 2gbsA3 ARG 117 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 2gbsA3 LEU 118 H 0.12 0.36 -0.32 -0.55 8.37 7.99 2gbsA3 LEU 118 HA 0.07 -0.07 0.38 -0.75 4.35 3.97 2gbsA3 LEU 118 HB2 0.11 -0.03 0.06 -0.04 1.64 1.75 2gbsA3 LEU 118 HB3 0.12 0.13 0.01 -0.04 1.64 1.85 2gbsA3 LEU 118 HG 0.13 -0.01 -0.44 -0.04 1.64 1.27 2gbsA3 LEU 118 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.93 2gbsA3 LEU 118 HD23 0.13 0.00 -0.03 -0.04 0.89 0.95 2gbsA3 SER 119 H 0.09 0.03 0.19 -0.55 8.46 8.22 2gbsA3 SER 119 HA 0.11 0.16 0.50 -0.75 4.49 4.51 2gbsA3 SER 119 HB2 0.11 -0.13 0.18 -0.04 3.95 4.07 2gbsA3 SER 119 HB3 0.14 0.04 0.11 -0.04 3.93 4.18 2gbsA3 VAL 120 H 0.12 -0.01 0.05 -0.55 8.24 7.86 2gbsA3 VAL 120 HA 0.11 0.44 1.12 -0.75 4.13 5.05 2gbsA3 VAL 120 HB 0.11 -0.15 0.22 -0.04 2.12 2.26 2gbsA3 VAL 120 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.76 2gbsA3 VAL 120 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 2gbsA3 GLN 121 H 0.15 0.66 0.25 -0.55 8.47 8.99 2gbsA3 GLN 121 HA 0.10 0.20 0.73 -0.75 4.36 4.64 2gbsA3 GLN 121 HB2 0.11 -0.08 -0.03 -0.04 2.15 2.11 2gbsA3 GLN 121 HB3 0.09 0.01 -0.05 -0.04 2.02 2.03 2gbsA3 GLN 121 HG2 0.11 -0.06 -0.38 -0.04 2.40 2.03 2gbsA3 GLN 121 HG3 0.09 0.09 -0.43 -0.04 2.39 2.09 2gbsA3 GLN 121 HE21 0.04 0.03 -0.69 -0.04 6.97 6.31 2gbsA3 GLN 121 HE22 0.13 -0.05 -0.25 -0.04 7.69 7.48 2gbsA3 PRO 122 HA -0.03 0.19 0.80 -0.51 4.44 4.89 2gbsA3 PRO 122 HB2 -0.12 -0.01 0.03 -0.04 2.28 2.14 2gbsA3 PRO 122 HB3 -0.10 0.08 0.10 -0.04 2.02 2.06 2gbsA3 PRO 122 HG2 -0.06 0.02 0.12 -0.04 2.03 2.07 2gbsA3 PRO 122 HG3 -0.69 0.08 0.08 -0.04 2.03 1.46 2gbsA3 PRO 122 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 2gbsA3 PRO 122 HD3 -0.06 0.17 0.29 -0.04 3.65 4.00 2gbsA3 VAL 123 H -0.28 0.81 0.36 -0.55 8.24 8.59 2gbsA3 VAL 123 HA 0.02 0.07 0.95 -0.75 4.13 4.41 2gbsA3 VAL 123 HB 0.14 0.02 -0.26 -0.04 2.12 1.98 2gbsA3 VAL 123 HG13 0.24 0.03 -0.14 -0.04 0.97 1.07 2gbsA3 VAL 123 HG23 0.21 -0.00 -0.36 -0.04 0.95 0.76 2gbsA3 THR 124 H 0.00 0.09 0.17 -0.55 8.28 8.00 2gbsA3 THR 124 HA -0.04 0.26 0.80 -0.75 4.39 4.66 2gbsA3 THR 124 HB -0.02 -0.04 0.16 -0.04 4.32 4.38 2gbsA3 THR 124 HG23 -0.04 0.05 0.03 -0.04 1.22 1.23 2gbsA3 ALA 125 H -0.00 0.26 0.19 -0.55 8.40 8.30 2gbsA3 ALA 125 HA -0.51 0.13 0.39 -0.75 4.34 3.59 2gbsA3 ALA 125 HB3 -0.03 0.06 0.11 -0.04 1.41 1.50 2gbsA3 GLU 126 H -0.02 0.08 -0.21 -0.55 8.60 7.91 2gbsA3 GLU 126 HA -0.01 0.13 0.36 -0.75 4.29 4.01 2gbsA3 GLU 126 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 2gbsA3 GLU 126 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 2gbsA3 GLU 126 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 2gbsA3 GLU 126 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2gbsA3 GLU 127 H 0.02 0.06 -0.22 -0.55 8.60 7.91 2gbsA3 GLU 127 HA 0.02 0.08 0.38 -0.75 4.29 4.02 2gbsA3 GLU 127 HB2 0.08 0.03 0.13 -0.04 2.09 2.29 2gbsA3 GLU 127 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 2gbsA3 GLU 127 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 2gbsA3 GLU 127 HG3 0.02 -0.10 0.07 -0.04 2.34 2.29 2gbsA3 TRP 128 H 0.15 0.66 -0.12 -0.55 7.97 8.11 2gbsA3 TRP 128 HA 0.23 0.00 0.30 -0.75 4.62 4.39 2gbsA3 TRP 128 HB2 -0.45 0.01 -0.09 -0.04 3.23 2.65 2gbsA3 TRP 128 HB3 -0.57 0.02 0.12 -0.04 3.23 2.77 2gbsA3 TRP 128 HD1 -0.37 0.02 -0.22 -0.04 7.22 6.61 2gbsA3 TRP 128 HE1 -0.13 0.03 -0.11 -0.04 10.20 9.95 2gbsA3 TRP 128 HE3 -0.72 -0.05 -0.11 -0.04 7.59 6.67 2gbsA3 TRP 128 HZ2 -0.09 0.03 -0.09 -0.04 7.44 7.26 2gbsA3 TRP 128 HZ3 -0.66 -0.05 -0.22 -0.04 7.13 6.15 2gbsA3 TRP 128 HH2 -0.23 0.07 -0.23 -0.04 7.19 6.77 2gbsA3 LYS 129 H 0.12 0.75 -0.07 -0.55 8.42 8.66 2gbsA3 LYS 129 HA 0.04 0.04 0.32 -0.75 4.32 3.96 2gbsA3 LYS 129 HB2 0.02 0.07 0.09 -0.04 1.87 2.00 2gbsA3 LYS 129 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2gbsA3 LYS 129 HG2 0.11 -0.00 0.02 -0.04 1.46 1.55 2gbsA3 LYS 129 HG3 0.07 0.05 0.11 -0.04 1.46 1.65 2gbsA3 LYS 129 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2gbsA3 LYS 129 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.49 2gbsA3 LYS 129 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 2gbsA3 LYS 129 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2gbsA3 LEU 130 H 0.00 0.33 -0.45 -0.55 8.37 7.70 2gbsA3 LEU 130 HA -0.04 0.04 0.44 -0.75 4.35 4.03 2gbsA3 LEU 130 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 2gbsA3 LEU 130 HB3 -0.03 0.10 0.18 -0.04 1.64 1.85 2gbsA3 LEU 130 HG -0.06 -0.00 -0.23 -0.04 1.64 1.31 2gbsA3 LEU 130 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 2gbsA3 LEU 130 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 2gbsA3 VAL 131 H -0.08 0.60 -0.03 -0.55 8.24 8.17 2gbsA3 VAL 131 HA -0.19 -0.00 0.32 -0.75 4.13 3.50 2gbsA3 VAL 131 HB -0.45 0.12 0.10 -0.04 2.12 1.84 2gbsA3 VAL 131 HG13 -0.67 -0.01 -0.08 -0.04 0.97 0.17 2gbsA3 VAL 131 HG23 -0.20 0.04 0.04 -0.04 0.95 0.79 2gbsA3 CYS 132 H -0.18 0.45 -0.29 -0.55 8.50 7.93 2gbsA3 CYS 132 HA -0.20 -0.00 0.38 -0.75 4.58 4.01 2gbsA3 CYS 132 HB2 -0.10 0.13 0.16 -0.04 2.97 3.11 2gbsA3 CYS 132 HB3 -0.09 0.02 0.02 -0.04 2.97 2.87 2gbsA3 LYS 133 H -0.09 0.51 -0.07 -0.55 8.42 8.21 2gbsA3 LYS 133 HA -0.08 0.22 0.10 -0.75 4.32 3.80 2gbsA3 LYS 133 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 2gbsA3 LYS 133 HB3 -0.06 -0.11 -0.04 -0.04 1.79 1.54 2gbsA3 LYS 133 HG2 -0.06 0.07 0.10 -0.04 1.46 1.54 2gbsA3 LYS 133 HG3 -0.05 0.33 0.19 -0.04 1.46 1.88 2gbsA3 LYS 133 HD2 -0.06 -0.07 -0.01 -0.04 1.69 1.52 2gbsA3 LYS 133 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 2gbsA3 LYS 133 HE2 -0.03 -0.03 -0.17 -0.04 2.99 2.71 2gbsA3 LYS 133 HE3 -0.04 0.04 0.00 -0.04 2.99 2.94 2gbsA3 MET 134 H -0.10 0.63 -0.24 -0.55 8.47 8.21 2gbsA3 MET 134 HA -0.07 -0.00 0.38 -0.75 4.52 4.06 2gbsA3 MET 134 HB2 -0.10 0.18 0.03 -0.04 2.15 2.22 2gbsA3 MET 134 HB3 -0.13 0.07 0.07 -0.04 2.03 2.00 2gbsA3 MET 134 HG2 -0.07 -0.03 0.03 -0.04 2.63 2.52 2gbsA3 MET 134 HG3 -0.08 -0.07 -0.06 -0.04 2.56 2.30 2gbsA3 MET 134 HE3 -0.06 -0.03 -0.07 -0.04 2.10 1.90 2gbsA3 GLY 135 H -0.14 0.51 -0.34 -0.55 8.43 7.91 2gbsA3 GLY 135 HA2 -0.11 0.10 0.56 -0.51 4.01 4.04 2gbsA3 GLY 135 HA3 -0.15 0.05 0.44 -0.51 4.01 3.85 2gbsA3 GLY 136 H -0.10 0.41 -0.95 -0.55 8.43 7.25 2gbsA3 GLY 136 HA2 -0.10 0.02 0.27 -0.51 4.01 3.68 2gbsA3 GLY 136 HA3 -0.11 0.05 0.38 -0.51 4.01 3.82 2gbsA3 LEU 137 H -0.10 0.32 -0.47 -0.55 8.37 7.58 2gbsA3 LEU 137 HA -0.06 0.11 0.56 -0.75 4.35 4.20 2gbsA3 LEU 137 HB2 -0.07 -0.15 0.06 -0.04 1.64 1.44 2gbsA3 LEU 137 HB3 -0.08 0.18 0.01 -0.04 1.64 1.70 2gbsA3 LEU 137 HG -0.02 0.03 -0.17 -0.04 1.64 1.44 2gbsA3 LEU 137 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 2gbsA3 LEU 137 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 2gbsA3 LEU 138 H -0.08 0.46 0.06 -0.55 8.37 8.26 2gbsA3 LEU 138 HA -0.07 0.09 0.55 -0.75 4.35 4.17 2gbsA3 LEU 138 HB2 -0.08 0.05 -0.33 -0.04 1.64 1.25 2gbsA3 LEU 138 HB3 -0.10 -0.11 0.04 -0.04 1.64 1.43 2gbsA3 LEU 138 HG -0.09 0.03 0.05 -0.04 1.64 1.59 2gbsA3 LEU 138 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.74 2gbsA3 LEU 138 HD23 -0.20 -0.02 -0.14 -0.04 0.89 0.49 2gbsA3 GLU 139 H -0.10 0.22 0.12 -0.55 8.60 8.29 2gbsA3 GLU 139 HA -0.06 0.21 0.89 -0.75 4.29 4.58 2gbsA3 GLU 139 HB2 -0.15 0.00 -0.05 -0.04 2.09 1.86 2gbsA3 GLU 139 HB3 -0.09 -0.05 -0.11 -0.04 1.99 1.70 2gbsA3 GLU 139 HG2 -0.15 0.05 0.06 -0.04 2.34 2.27 2gbsA3 GLU 139 HG3 -0.22 0.40 0.10 -0.04 2.34 2.58 2gbsA3 HIS 140 H 0.09 0.09 0.18 -0.55 8.41 8.22 2gbsA3 HIS 140 HA -0.01 0.20 0.71 -0.75 4.63 4.77 2gbsA3 HIS 140 HB2 0.06 0.03 0.15 -0.04 3.26 3.46 2gbsA3 HIS 140 HB3 0.12 -0.11 0.16 -0.04 3.20 3.33 2gbsA3 HIS 140 HD2 0.18 -0.03 -0.19 -0.04 6.97 6.88 2gbsA3 HIS 140 HE1 0.06 0.01 0.01 -0.04 7.75 7.78 2gbsA3 HIS 141 H 0.16 -0.21 0.11 -0.55 8.41 7.92 2gbsA3 HIS 141 HA 0.02 0.14 0.28 -0.75 4.63 4.32 2gbsA3 HIS 141 HB2 0.19 -0.05 -0.38 -0.04 3.26 2.98 2gbsA3 HIS 141 HB3 0.12 -0.04 -0.04 -0.04 3.20 3.20 2gbsA3 HIS 141 HD2 -0.12 -0.02 0.04 -0.04 6.97 6.82 2gbsA3 HIS 141 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.70 2gbsA3 HIS 142 H 0.11 -0.16 0.16 -0.55 8.41 7.97 2gbsA3 HIS 142 HA 0.15 0.20 0.86 -0.75 4.63 5.09 2gbsA3 HIS 142 HB2 0.08 0.08 0.04 -0.04 3.26 3.43 2gbsA3 HIS 142 HB3 0.10 -0.01 0.03 -0.04 3.20 3.28 2gbsA3 HIS 142 HD2 -0.05 0.16 -0.30 -0.04 6.97 6.74 2gbsA3 HIS 142 HE1 0.06 0.02 0.04 -0.04 7.75 7.82 2gbsA3 HIS 143 H 0.28 0.15 0.16 -0.55 8.41 8.45 2gbsA3 HIS 143 HA 0.09 0.04 0.39 -0.75 4.63 4.40 2gbsA3 HIS 143 HB2 0.07 0.04 0.08 -0.04 3.26 3.40 2gbsA3 HIS 143 HB3 0.09 -0.02 0.07 -0.04 3.20 3.30 2gbsA3 HIS 143 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 2gbsA3 HIS 143 HE1 0.00 -0.03 -0.08 -0.04 7.75 7.59 2gbsA3 HIS 144 H -0.10 0.14 0.15 -0.55 8.41 8.05 2gbsA3 HIS 144 HA -0.01 0.09 0.71 -0.75 4.63 4.67 2gbsA3 HIS 144 HB2 -0.15 -0.00 0.18 -0.04 3.26 3.24 2gbsA3 HIS 144 HB3 -0.08 -0.01 0.00 -0.04 3.20 3.07 2gbsA3 HIS 144 HD2 -0.25 0.21 -0.05 -0.04 6.97 6.84 2gbsA3 HIS 144 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2gbsA3 HIS 145 H 0.04 0.25 0.06 -0.55 8.41 8.21 2gbsA3 HIS 145 HA -0.03 0.16 0.31 -0.75 4.63 4.31 2gbsA3 HIS 145 HB2 0.03 0.07 -0.31 -0.04 3.26 3.02 2gbsA3 HIS 145 HB3 0.09 0.01 -0.05 -0.04 3.20 3.21 2gbsA3 HIS 145 HD2 0.10 0.04 0.03 -0.04 6.97 7.10 2gbsA3 HIS 145 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74