============================================================================= 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 0.840 120.317 7.077 -5.563 -99.200 -91.000 TRP 4 1.040 113.453 3.257 -7.344 -99.200 -91.000 TRP6 4 1.020 111.641 4.529 -8.153 -99.200 -91.000 TRP 13 1.040 112.047 -10.903 3.045 -99.200 -91.000 TRP6 13 1.020 112.209 -13.249 2.870 -99.200 -91.000 TRP 15 1.040 119.864 -6.549 6.443 -99.200 -91.000 TRP6 15 1.020 119.690 -5.602 4.291 -99.200 -91.000 TRP 28 1.040 108.200 -4.971 -2.927 -99.200 -91.000 TRP6 28 1.020 109.065 -5.724 -0.865 -99.200 -91.000 HIS 34 0.900 96.132 -0.475 -9.211 -99.200 -91.000 HIS 39 0.900 106.082 6.205 -6.852 -99.200 -91.000 PHE 50 1.000 118.506 4.645 1.784 -99.200 -91.000 TYR 51 0.840 114.643 -5.099 4.018 -99.200 -91.000 TYR 52 0.840 111.042 2.316 7.773 -99.200 -91.000 HIS 53 0.900 114.394 -4.511 9.746 -99.200 -91.000 TYR 71 0.840 108.522 -10.977 -12.798 -99.200 -91.000 PHE 81 1.000 97.288 -5.564 -8.108 -99.200 -91.000 TYR 115 0.840 103.131 10.558 -0.091 -99.200 -91.000 TRP 128 1.040 121.086 6.657 -1.979 -99.200 -91.000 TRP6 128 1.020 119.765 4.709 -1.868 -99.200 -91.000 HIS 140 0.900 138.367 9.273 3.234 -99.200 -91.000 HIS 141 0.900 140.031 2.829 -1.802 -99.200 -91.000 HIS 142 0.900 144.485 7.889 -0.621 -99.200 -91.000 HIS 143 0.900 140.645 4.274 6.255 -99.200 -91.000 HIS 144 0.900 144.318 11.270 6.949 -99.200 -91.000 HIS 145 0.900 148.733 5.873 9.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbsA18 VAL 1 HA -0.16 -0.06 0.13 -0.75 4.13 3.29 2gbsA18 VAL 1 HB -0.22 -0.07 0.11 -0.04 2.12 1.90 2gbsA18 VAL 1 HG13 -0.33 0.01 -0.08 -0.04 0.97 0.52 2gbsA18 VAL 1 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 2gbsA18 ALA 2 H -0.20 0.08 0.15 -0.55 8.40 7.88 2gbsA18 ALA 2 HA -0.69 0.19 0.95 -0.75 4.34 4.04 2gbsA18 ALA 2 HB3 -0.40 0.00 0.08 -0.04 1.41 1.05 2gbsA18 TYR 3 H -0.84 0.20 0.26 -0.55 8.29 7.36 2gbsA18 TYR 3 HA -0.79 0.47 1.21 -0.75 4.56 4.69 2gbsA18 TYR 3 HB2 -0.50 0.19 0.11 -0.04 3.06 2.82 2gbsA18 TYR 3 HB3 -0.76 -0.01 0.04 -0.04 2.98 2.21 2gbsA18 TYR 3 HD2 -0.89 0.02 -0.08 -0.04 7.15 6.15 2gbsA18 TYR 3 HE2 -0.48 -0.03 -0.03 -0.04 6.85 6.27 2gbsA18 TRP 4 H -0.01 0.76 0.54 -0.55 7.97 8.71 2gbsA18 TRP 4 HA 0.01 0.14 1.07 -0.75 4.62 5.09 2gbsA18 TRP 4 HB2 -0.03 -0.06 -0.11 -0.04 3.23 2.99 2gbsA18 TRP 4 HB3 -0.04 0.02 0.02 -0.04 3.23 3.19 2gbsA18 TRP 4 HD1 -0.08 0.03 -0.35 -0.04 7.22 6.78 2gbsA18 TRP 4 HE1 -0.09 -0.04 -0.10 -0.04 10.20 9.93 2gbsA18 TRP 4 HE3 -0.05 0.00 -0.36 -0.04 7.59 7.14 2gbsA18 TRP 4 HZ2 -0.03 0.21 -0.17 -0.04 7.44 7.42 2gbsA18 TRP 4 HZ3 0.24 -0.07 -0.07 -0.04 7.13 7.19 2gbsA18 TRP 4 HH2 0.06 -0.01 -0.07 -0.04 7.19 7.13 2gbsA18 LEU 5 H 0.29 0.62 0.30 -0.55 8.37 9.04 2gbsA18 LEU 5 HA 0.24 -0.02 0.80 -0.75 4.35 4.61 2gbsA18 LEU 5 HB2 0.27 -0.01 -0.19 -0.04 1.64 1.67 2gbsA18 LEU 5 HB3 0.13 0.01 -0.01 -0.04 1.64 1.73 2gbsA18 LEU 5 HG 0.23 0.03 0.05 -0.04 1.64 1.91 2gbsA18 LEU 5 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2gbsA18 LEU 5 HD23 0.02 0.01 -0.36 -0.04 0.89 0.52 2gbsA18 VAL 6 H 0.06 0.63 0.32 -0.55 8.24 8.71 2gbsA18 VAL 6 HA -0.00 0.41 1.19 -0.75 4.13 4.97 2gbsA18 VAL 6 HB -0.59 0.04 -0.03 -0.04 2.12 1.50 2gbsA18 VAL 6 HG13 -0.50 -0.02 -0.16 -0.04 0.97 0.25 2gbsA18 VAL 6 HG23 -0.34 -0.01 -0.04 -0.04 0.95 0.51 2gbsA18 LYS 7 H 0.17 0.50 0.30 -0.55 8.42 8.83 2gbsA18 LYS 7 HA 0.23 0.15 0.89 -0.75 4.32 4.84 2gbsA18 LYS 7 HB2 0.19 -0.07 0.21 -0.04 1.87 2.17 2gbsA18 LYS 7 HB3 0.23 -0.06 0.01 -0.04 1.79 1.93 2gbsA18 LYS 7 HG2 0.18 -0.04 -0.09 -0.04 1.46 1.48 2gbsA18 LYS 7 HG3 0.12 0.17 0.03 -0.04 1.46 1.73 2gbsA18 LYS 7 HD2 0.12 -0.09 -0.20 -0.04 1.69 1.48 2gbsA18 LYS 7 HD3 0.16 -0.09 -0.04 -0.04 1.68 1.66 2gbsA18 LYS 7 HE2 0.06 0.34 -0.14 -0.04 2.99 3.22 2gbsA18 LYS 7 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.90 2gbsA18 SER 8 H 0.02 0.75 0.37 -0.55 8.46 9.06 2gbsA18 SER 8 HA 0.28 0.14 0.97 -0.75 4.49 5.13 2gbsA18 SER 8 HB2 0.21 0.01 -0.18 -0.04 3.95 3.95 2gbsA18 SER 8 HB3 -0.32 0.00 -0.03 -0.04 3.93 3.54 2gbsA18 GLU 9 H 0.17 0.18 0.20 -0.55 8.60 8.60 2gbsA18 GLU 9 HA 0.06 0.28 1.09 -0.75 4.29 4.97 2gbsA18 GLU 9 HB2 0.08 -0.02 0.23 -0.04 2.09 2.33 2gbsA18 GLU 9 HB3 0.05 -0.06 0.14 -0.04 1.99 2.08 2gbsA18 GLU 9 HG2 0.05 0.14 -0.04 -0.04 2.34 2.45 2gbsA18 GLU 9 HG3 0.08 -0.01 -0.06 -0.04 2.34 2.31 2gbsA18 PRO 10 HA 0.06 0.45 0.35 -0.51 4.44 4.80 2gbsA18 PRO 10 HB2 -0.12 0.02 -0.03 -0.04 2.28 2.11 2gbsA18 PRO 10 HB3 -0.23 -0.05 0.12 -0.04 2.02 1.82 2gbsA18 PRO 10 HG2 -0.29 0.11 0.13 -0.04 2.03 1.93 2gbsA18 PRO 10 HG3 -0.68 0.01 0.16 -0.04 2.03 1.48 2gbsA18 PRO 10 HD2 -0.05 0.04 0.35 -0.04 3.68 3.98 2gbsA18 PRO 10 HD3 -0.01 0.21 0.52 -0.04 3.65 4.33 2gbsA18 SER 11 H 0.03 0.03 -0.46 -0.55 8.46 7.51 2gbsA18 SER 11 HA 0.02 0.09 0.43 -0.75 4.49 4.27 2gbsA18 SER 11 HB2 0.04 -0.02 0.01 -0.04 3.95 3.93 2gbsA18 SER 11 HB3 0.02 0.04 0.04 -0.04 3.93 4.00 2gbsA18 VAL 12 H 0.12 0.28 -0.19 -0.55 8.24 7.90 2gbsA18 VAL 12 HA 0.12 0.20 0.87 -0.75 4.13 4.57 2gbsA18 VAL 12 HB 0.14 -0.01 0.14 -0.04 2.12 2.35 2gbsA18 VAL 12 HG13 0.09 0.00 -0.04 -0.04 0.97 0.97 2gbsA18 VAL 12 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 2gbsA18 TRP 13 H 0.30 0.51 0.23 -0.55 7.97 8.46 2gbsA18 TRP 13 HA 0.11 0.18 0.90 -0.75 4.62 5.05 2gbsA18 TRP 13 HB2 0.12 0.01 -0.15 -0.04 3.23 3.17 2gbsA18 TRP 13 HB3 0.26 -0.04 -0.05 -0.04 3.23 3.36 2gbsA18 TRP 13 HD1 0.54 -0.04 -0.18 -0.04 7.22 7.50 2gbsA18 TRP 13 HE1 0.22 -0.03 -0.09 -0.04 10.20 10.26 2gbsA18 TRP 13 HE3 0.07 0.22 0.11 -0.04 7.59 7.95 2gbsA18 TRP 13 HZ2 0.06 0.03 -0.20 -0.04 7.44 7.29 2gbsA18 TRP 13 HZ3 0.04 0.03 0.01 -0.04 7.13 7.17 2gbsA18 TRP 13 HH2 0.04 0.03 -0.05 -0.04 7.19 7.16 2gbsA18 SER 14 H -0.97 0.14 0.10 -0.55 8.46 7.19 2gbsA18 SER 14 HA 0.14 0.26 0.89 -0.75 4.49 5.02 2gbsA18 SER 14 HB2 -0.05 -0.15 0.13 -0.04 3.95 3.85 2gbsA18 SER 14 HB3 -0.10 0.21 -0.07 -0.04 3.93 3.93 2gbsA18 TRP 15 H 0.29 0.19 0.12 -0.55 7.97 8.03 2gbsA18 TRP 15 HA -0.52 0.16 0.41 -0.75 4.62 3.92 2gbsA18 TRP 15 HB2 -0.14 0.05 0.03 -0.04 3.23 3.13 2gbsA18 TRP 15 HB3 -0.03 -0.01 0.12 -0.04 3.23 3.28 2gbsA18 TRP 15 HD1 -0.07 0.01 -0.08 -0.04 7.22 7.04 2gbsA18 TRP 15 HE1 -0.07 0.09 -0.07 -0.04 10.20 10.11 2gbsA18 TRP 15 HE3 -1.42 -0.00 -0.10 -0.04 7.59 6.03 2gbsA18 TRP 15 HZ2 -0.05 0.05 -0.24 -0.04 7.44 7.16 2gbsA18 TRP 15 HZ3 -0.22 0.02 -0.23 -0.04 7.13 6.65 2gbsA18 TRP 15 HH2 -0.02 0.07 -0.35 -0.04 7.19 6.85 2gbsA18 ASP 16 H -0.04 0.10 0.02 -0.55 8.40 7.94 2gbsA18 ASP 16 HA -0.38 0.14 0.27 -0.75 4.63 3.91 2gbsA18 ASP 16 HB2 -0.07 0.06 0.09 -0.04 2.71 2.76 2gbsA18 ASP 16 HB3 -0.14 -0.04 0.08 -0.04 2.70 2.55 2gbsA18 GLN 17 H -0.38 0.05 -0.33 -0.55 8.47 7.26 2gbsA18 GLN 17 HA -0.21 0.10 0.34 -0.75 4.36 3.84 2gbsA18 GLN 17 HB2 -1.20 0.02 -0.00 -0.04 2.15 0.92 2gbsA18 GLN 17 HB3 -0.50 0.08 -0.02 -0.04 2.02 1.54 2gbsA18 GLN 17 HG2 -0.26 0.06 0.00 -0.04 2.40 2.16 2gbsA18 GLN 17 HG3 -0.41 -0.11 -0.00 -0.04 2.39 1.83 2gbsA18 GLN 17 HE21 -0.63 -0.17 0.02 -0.04 6.97 6.15 2gbsA18 GLN 17 HE22 -0.34 0.17 0.02 -0.04 7.69 7.49 2gbsA18 GLN 18 H -0.39 0.22 -0.40 -0.55 8.47 7.35 2gbsA18 GLN 18 HA 0.19 0.07 0.31 -0.75 4.36 4.17 2gbsA18 GLN 18 HB2 0.25 0.06 0.03 -0.04 2.15 2.45 2gbsA18 GLN 18 HB3 -0.40 0.10 0.01 -0.04 2.02 1.69 2gbsA18 GLN 18 HG2 0.25 -0.01 -0.19 -0.04 2.40 2.40 2gbsA18 GLN 18 HG3 0.01 -0.08 -0.21 -0.04 2.39 2.07 2gbsA18 GLN 18 HE21 0.16 -0.15 -0.31 -0.04 6.97 6.62 2gbsA18 GLN 18 HE22 0.21 0.07 -0.05 -0.04 7.69 7.88 2gbsA18 VAL 19 H -0.58 0.38 -0.29 -0.55 8.24 7.20 2gbsA18 VAL 19 HA -0.43 0.12 0.52 -0.75 4.13 3.59 2gbsA18 VAL 19 HB -0.46 0.09 0.12 -0.04 2.12 1.83 2gbsA18 VAL 19 HG13 -0.24 0.01 -0.09 -0.04 0.97 0.62 2gbsA18 VAL 19 HG23 -1.44 0.07 -0.11 -0.04 0.95 -0.58 2gbsA18 ALA 20 H -0.22 0.52 -0.06 -0.55 8.40 8.10 2gbsA18 ALA 20 HA -0.09 0.07 0.51 -0.75 4.34 4.09 2gbsA18 ALA 20 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2gbsA18 LYS 21 H -0.05 0.31 -0.48 -0.55 8.42 7.64 2gbsA18 LYS 21 HA 0.03 0.13 0.73 -0.75 4.32 4.46 2gbsA18 LYS 21 HB2 0.13 0.05 0.11 -0.04 1.87 2.12 2gbsA18 LYS 21 HB3 0.11 -0.12 0.16 -0.04 1.79 1.89 2gbsA18 LYS 21 HG2 0.11 0.00 -0.00 -0.04 1.46 1.53 2gbsA18 LYS 21 HG3 0.10 0.04 -0.06 -0.04 1.46 1.50 2gbsA18 LYS 21 HD2 0.55 -0.04 -0.20 -0.04 1.69 1.95 2gbsA18 LYS 21 HD3 0.29 -0.01 -0.09 -0.04 1.68 1.83 2gbsA18 LYS 21 HE2 0.26 -0.01 -0.04 -0.04 2.99 3.15 2gbsA18 LYS 21 HE3 0.57 -0.04 -0.05 -0.04 2.99 3.42 2gbsA18 GLY 22 H -0.06 0.39 -0.74 -0.55 8.43 7.47 2gbsA18 GLY 22 HA2 -0.02 -0.22 0.50 -0.51 4.01 3.76 2gbsA18 GLY 22 HA3 -0.05 0.27 0.42 -0.51 4.01 4.14 2gbsA18 ALA 23 H -0.01 0.15 -0.30 -0.55 8.40 7.70 2gbsA18 ALA 23 HA 0.01 0.18 0.66 -0.75 4.34 4.43 2gbsA18 ALA 23 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2gbsA18 ALA 24 H 0.02 0.22 -0.59 -0.55 8.40 7.51 2gbsA18 ALA 24 HA 0.02 0.17 0.89 -0.75 4.34 4.67 2gbsA18 ALA 24 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 2gbsA18 GLY 25 H 0.06 0.36 0.22 -0.55 8.43 8.52 2gbsA18 GLY 25 HA2 0.08 0.18 0.39 -0.51 4.01 4.14 2gbsA18 GLY 25 HA3 0.06 0.15 0.70 -0.51 4.01 4.41 2gbsA18 GLU 26 H 0.10 0.63 0.33 -0.55 8.60 9.12 2gbsA18 GLU 26 HA 0.04 0.17 0.79 -0.75 4.29 4.54 2gbsA18 GLU 26 HB2 0.11 -0.02 0.02 -0.04 2.09 2.16 2gbsA18 GLU 26 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.88 2gbsA18 GLU 26 HG2 0.13 0.01 -0.36 -0.04 2.34 2.08 2gbsA18 GLU 26 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.22 2gbsA18 ALA 27 H 0.02 0.15 0.12 -0.55 8.40 8.15 2gbsA18 ALA 27 HA 0.11 0.31 0.72 -0.75 4.34 4.72 2gbsA18 ALA 27 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2gbsA18 TRP 28 H 0.20 0.82 0.29 -0.55 7.97 8.72 2gbsA18 TRP 28 HA -0.10 0.11 0.67 -0.75 4.62 4.54 2gbsA18 TRP 28 HB2 -0.04 0.04 0.07 -0.04 3.23 3.25 2gbsA18 TRP 28 HB3 -0.09 -0.12 0.25 -0.04 3.23 3.23 2gbsA18 TRP 28 HD1 -0.09 -0.05 -0.06 -0.04 7.22 6.99 2gbsA18 TRP 28 HE1 -0.04 -0.05 -0.11 -0.04 10.20 9.96 2gbsA18 TRP 28 HE3 -0.04 0.02 -0.15 -0.04 7.59 7.39 2gbsA18 TRP 28 HZ2 0.00 0.13 -0.07 -0.04 7.44 7.46 2gbsA18 TRP 28 HZ3 0.08 -0.02 -0.12 -0.04 7.13 7.03 2gbsA18 TRP 28 HH2 0.06 -0.04 -0.14 -0.04 7.19 7.03 2gbsA18 THR 29 H -0.29 0.40 0.12 -0.55 8.28 7.96 2gbsA18 THR 29 HA -0.19 0.18 0.79 -0.75 4.39 4.41 2gbsA18 THR 29 HB -0.14 0.05 -0.12 -0.04 4.32 4.07 2gbsA18 THR 29 HG23 -0.16 0.09 -0.03 -0.04 1.22 1.08 2gbsA18 GLY 30 H -0.20 0.10 0.11 -0.55 8.43 7.89 2gbsA18 GLY 30 HA2 -0.23 0.02 0.24 -0.51 4.01 3.52 2gbsA18 GLY 30 HA3 -0.28 0.23 0.72 -0.51 4.01 4.17 2gbsA18 VAL 31 H -0.32 0.07 -0.02 -0.55 8.24 7.43 2gbsA18 VAL 31 HA -0.27 0.07 0.56 -0.75 4.13 3.74 2gbsA18 VAL 31 HB -0.17 0.00 0.05 -0.04 2.12 1.96 2gbsA18 VAL 31 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 2gbsA18 VAL 31 HG23 -0.18 -0.00 0.17 -0.04 0.95 0.90 2gbsA18 ARG 32 H -0.30 0.33 0.28 -0.55 8.46 8.22 2gbsA18 ARG 32 HA -0.75 0.10 0.42 -0.75 4.34 3.35 2gbsA18 ARG 32 HB2 -0.13 -0.02 0.12 -0.04 1.90 1.83 2gbsA18 ARG 32 HB3 -0.09 0.00 0.07 -0.04 1.80 1.74 2gbsA18 ARG 32 HG2 -0.21 -0.02 -0.02 -0.04 1.67 1.37 2gbsA18 ARG 32 HG3 -0.24 0.21 0.07 -0.04 1.67 1.67 2gbsA18 ARG 32 HD2 -0.08 -0.00 0.06 -0.04 3.22 3.15 2gbsA18 ARG 32 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 2gbsA18 ASN 33 H -0.14 0.04 -0.07 -0.55 8.53 7.82 2gbsA18 ASN 33 HA 0.09 0.18 0.79 -0.75 4.76 5.08 2gbsA18 ASN 33 HB2 0.07 -0.07 0.10 -0.04 2.88 2.94 2gbsA18 ASN 33 HB3 0.03 0.12 0.12 -0.04 2.79 3.02 2gbsA18 ASN 33 HD21 0.06 0.12 0.14 -0.04 7.03 7.31 2gbsA18 ASN 33 HD22 0.06 -0.11 0.18 -0.04 7.74 7.83 2gbsA18 HIS 34 H 0.28 0.24 0.21 -0.55 8.41 8.60 2gbsA18 HIS 34 HA 0.10 0.15 0.35 -0.75 4.63 4.47 2gbsA18 HIS 34 HB2 0.07 -0.00 0.13 -0.04 3.26 3.41 2gbsA18 HIS 34 HB3 0.06 0.04 0.08 -0.04 3.20 3.34 2gbsA18 HIS 34 HD2 0.16 0.06 0.12 -0.04 6.97 7.26 2gbsA18 HIS 34 HE1 -0.05 0.05 0.03 -0.04 7.75 7.74 2gbsA18 SER 35 H 0.13 0.06 -0.16 -0.55 8.46 7.94 2gbsA18 SER 35 HA 0.08 0.15 0.55 -0.75 4.49 4.51 2gbsA18 SER 35 HB2 0.09 0.03 0.09 -0.04 3.95 4.13 2gbsA18 SER 35 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 2gbsA18 ALA 36 H 0.08 0.10 -0.23 -0.55 8.40 7.81 2gbsA18 ALA 36 HA 0.15 0.23 0.47 -0.75 4.34 4.44 2gbsA18 ALA 36 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2gbsA18 LYS 37 H 0.02 0.24 -0.23 -0.55 8.42 7.90 2gbsA18 LYS 37 HA -0.01 0.05 0.40 -0.75 4.32 4.00 2gbsA18 LYS 37 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 2gbsA18 LYS 37 HB3 0.02 0.15 0.17 -0.04 1.79 2.09 2gbsA18 LYS 37 HG2 0.01 0.02 -0.22 -0.04 1.46 1.23 2gbsA18 LYS 37 HG3 0.01 -0.10 0.04 -0.04 1.46 1.37 2gbsA18 LYS 37 HD2 0.05 -0.00 0.10 -0.04 1.69 1.79 2gbsA18 LYS 37 HD3 0.07 -0.01 0.03 -0.04 1.68 1.73 2gbsA18 LYS 37 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 2gbsA18 LYS 37 HE3 0.01 -0.08 -0.14 -0.04 2.99 2.74 2gbsA18 LEU 38 H 0.03 0.44 -0.29 -0.55 8.37 8.00 2gbsA18 LEU 38 HA -0.03 0.04 0.38 -0.75 4.35 3.98 2gbsA18 LEU 38 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 2gbsA18 LEU 38 HB3 -0.15 0.18 0.21 -0.04 1.64 1.85 2gbsA18 LEU 38 HG -0.21 0.01 -0.19 -0.04 1.64 1.22 2gbsA18 LEU 38 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 2gbsA18 LEU 38 HD23 -0.15 -0.01 0.00 -0.04 0.89 0.70 2gbsA18 HIS 39 H 0.02 0.40 -0.21 -0.55 8.41 8.07 2gbsA18 HIS 39 HA 0.03 0.06 0.39 -0.75 4.63 4.36 2gbsA18 HIS 39 HB2 -0.06 0.11 0.06 -0.04 3.26 3.34 2gbsA18 HIS 39 HB3 -0.01 -0.06 -0.08 -0.04 3.20 3.01 2gbsA18 HIS 39 HD2 0.49 -0.01 -0.01 -0.04 6.97 7.40 2gbsA18 HIS 39 HE1 -0.04 -0.08 0.01 -0.04 7.75 7.60 2gbsA18 MET 40 H -0.08 0.34 -0.41 -0.55 8.47 7.77 2gbsA18 MET 40 HA -0.40 0.03 0.43 -0.75 4.52 3.81 2gbsA18 MET 40 HB2 -0.09 0.02 0.03 -0.04 2.15 2.06 2gbsA18 MET 40 HB3 -0.07 0.10 0.11 -0.04 2.03 2.13 2gbsA18 MET 40 HG2 -0.10 0.01 -0.29 -0.04 2.63 2.20 2gbsA18 MET 40 HG3 -0.13 -0.05 -0.03 -0.04 2.56 2.30 2gbsA18 MET 40 HE3 0.14 0.02 -0.01 -0.04 2.10 2.21 2gbsA18 VAL 41 H -0.08 0.58 -0.10 -0.55 8.24 8.09 2gbsA18 VAL 41 HA -0.05 0.01 0.48 -0.75 4.13 3.82 2gbsA18 VAL 41 HB -0.03 0.12 0.11 -0.04 2.12 2.28 2gbsA18 VAL 41 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2gbsA18 VAL 41 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.95 2gbsA18 ALA 42 H -0.08 0.22 -0.48 -0.55 8.40 7.51 2gbsA18 ALA 42 HA 0.04 0.09 0.52 -0.75 4.34 4.24 2gbsA18 ALA 42 HB3 0.15 -0.01 0.09 -0.04 1.41 1.59 2gbsA18 MET 43 H -0.18 0.18 -0.83 -0.55 8.47 7.09 2gbsA18 MET 43 HA 0.05 0.04 0.50 -0.75 4.52 4.35 2gbsA18 MET 43 HB2 -0.26 0.30 0.09 -0.04 2.15 2.23 2gbsA18 MET 43 HB3 -0.23 -0.17 0.04 -0.04 2.03 1.63 2gbsA18 MET 43 HG2 -1.71 -0.07 -0.05 -0.04 2.63 0.76 2gbsA18 MET 43 HG3 -1.07 0.30 0.09 -0.04 2.56 1.84 2gbsA18 MET 43 HE3 -0.70 -0.02 -0.19 -0.04 2.10 1.15 2gbsA18 ARG 44 H 0.06 0.15 0.11 -0.55 8.46 8.23 2gbsA18 ARG 44 HA 0.02 0.10 0.68 -0.75 4.34 4.39 2gbsA18 ARG 44 HB2 0.06 0.18 -0.26 -0.04 1.90 1.84 2gbsA18 ARG 44 HB3 0.09 -0.10 -0.05 -0.04 1.80 1.70 2gbsA18 ARG 44 HG2 0.02 0.12 -0.31 -0.04 1.67 1.46 2gbsA18 ARG 44 HG3 0.02 -0.01 0.01 -0.04 1.67 1.64 2gbsA18 ARG 44 HD2 -0.01 -0.04 -0.13 -0.04 3.22 3.01 2gbsA18 ARG 44 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2gbsA18 ARG 45 H 0.02 0.14 0.06 -0.55 8.46 8.12 2gbsA18 ARG 45 HA 0.02 0.22 0.51 -0.75 4.34 4.34 2gbsA18 ARG 45 HB2 0.02 -0.14 -0.06 -0.04 1.90 1.68 2gbsA18 ARG 45 HB3 0.01 -0.00 0.14 -0.04 1.80 1.91 2gbsA18 ARG 45 HG2 0.02 0.04 -0.22 -0.04 1.67 1.46 2gbsA18 ARG 45 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.63 2gbsA18 ARG 45 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 2gbsA18 ARG 45 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2gbsA18 GLY 46 H 0.03 0.56 0.44 -0.55 8.43 8.91 2gbsA18 GLY 46 HA2 0.02 -0.02 0.38 -0.51 4.01 3.89 2gbsA18 GLY 46 HA3 0.01 0.19 0.87 -0.51 4.01 4.57 2gbsA18 ASP 47 H 0.05 0.49 0.14 -0.55 8.40 8.54 2gbsA18 ASP 47 HA -0.05 0.10 0.75 -0.75 4.63 4.68 2gbsA18 ASP 47 HB2 0.21 0.03 0.24 -0.04 2.71 3.15 2gbsA18 ASP 47 HB3 0.41 0.05 0.00 -0.04 2.70 3.12 2gbsA18 ARG 48 H -0.11 0.60 0.42 -0.55 8.46 8.82 2gbsA18 ARG 48 HA 0.10 0.27 1.04 -0.75 4.34 4.99 2gbsA18 ARG 48 HB2 -0.67 -0.08 0.11 -0.04 1.90 1.22 2gbsA18 ARG 48 HB3 0.14 0.02 0.09 -0.04 1.80 2.01 2gbsA18 ARG 48 HG2 -0.04 0.03 0.08 -0.04 1.67 1.70 2gbsA18 ARG 48 HG3 0.06 -0.04 -0.00 -0.04 1.67 1.65 2gbsA18 ARG 48 HD2 0.06 0.02 -0.48 -0.04 3.22 2.78 2gbsA18 ARG 48 HD3 0.04 0.12 -0.06 -0.04 3.22 3.28 2gbsA18 ALA 49 H 0.25 0.82 0.36 -0.55 8.40 9.28 2gbsA18 ALA 49 HA 0.31 0.28 1.02 -0.75 4.34 5.19 2gbsA18 ALA 49 HB3 0.19 -0.03 -0.24 -0.04 1.41 1.29 2gbsA18 PHE 50 H 0.36 0.58 0.41 -0.55 8.34 9.14 2gbsA18 PHE 50 HA 0.05 0.24 1.04 -0.75 4.62 5.20 2gbsA18 PHE 50 HB2 0.07 -0.01 0.24 -0.04 3.15 3.42 2gbsA18 PHE 50 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.94 2gbsA18 PHE 50 HD2 -0.18 0.05 -0.01 -0.04 7.28 7.10 2gbsA18 PHE 50 HE2 -0.61 -0.02 -0.07 -0.04 7.38 6.64 2gbsA18 PHE 50 HZ -1.22 0.10 -0.00 -0.04 7.32 6.16 2gbsA18 TYR 51 H 0.24 0.70 0.36 -0.55 8.29 9.05 2gbsA18 TYR 51 HA 0.10 0.18 0.92 -0.75 4.56 5.00 2gbsA18 TYR 51 HB2 0.23 0.03 -0.06 -0.04 3.06 3.22 2gbsA18 TYR 51 HB3 -0.33 -0.14 0.17 -0.04 2.98 2.64 2gbsA18 TYR 51 HD2 -0.03 -0.05 -0.21 -0.04 7.15 6.81 2gbsA18 TYR 51 HE2 0.37 -0.01 -0.22 -0.04 6.85 6.94 2gbsA18 TYR 52 H -0.08 0.58 0.29 -0.55 8.29 8.53 2gbsA18 TYR 52 HA -0.14 0.24 1.05 -0.75 4.56 4.96 2gbsA18 TYR 52 HB2 -0.06 -0.05 -0.12 -0.04 3.06 2.79 2gbsA18 TYR 52 HB3 -0.04 0.13 0.09 -0.04 2.98 3.12 2gbsA18 TYR 52 HD2 -0.04 -0.05 -0.29 -0.04 7.15 6.73 2gbsA18 TYR 52 HE2 -0.01 -0.06 -0.20 -0.04 6.85 6.55 2gbsA18 HIS 53 H -0.37 0.78 0.41 -0.55 8.41 8.68 2gbsA18 HIS 53 HA -0.17 0.30 0.88 -0.75 4.63 4.89 2gbsA18 HIS 53 HB2 -0.23 -0.10 0.29 -0.04 3.26 3.18 2gbsA18 HIS 53 HB3 -0.15 0.29 0.18 -0.04 3.20 3.47 2gbsA18 HIS 53 HD2 0.20 0.13 -0.04 -0.04 6.97 7.22 2gbsA18 HIS 53 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 2gbsA18 SER 54 H -0.04 0.77 0.38 -0.55 8.46 9.02 2gbsA18 SER 54 HA -0.16 0.09 0.62 -0.75 4.49 4.28 2gbsA18 SER 54 HB2 0.07 -0.07 -0.15 -0.04 3.95 3.77 2gbsA18 SER 54 HB3 0.14 0.03 -0.03 -0.04 3.93 4.02 2gbsA18 ASN 55 H 0.04 0.19 0.07 -0.55 8.53 8.29 2gbsA18 ASN 55 HA 0.02 0.06 0.37 -0.75 4.76 4.45 2gbsA18 ASN 55 HB2 0.01 0.14 0.08 -0.04 2.88 3.07 2gbsA18 ASN 55 HB3 0.01 0.02 0.05 -0.04 2.79 2.82 2gbsA18 ASN 55 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.94 2gbsA18 ASN 55 HD22 0.04 0.03 -0.05 -0.04 7.74 7.71 2gbsA18 GLU 56 H -0.03 0.59 0.31 -0.55 8.60 8.91 2gbsA18 GLU 56 HA -0.04 0.08 0.56 -0.75 4.29 4.14 2gbsA18 GLU 56 HB2 -0.09 -0.02 0.23 -0.04 2.09 2.18 2gbsA18 GLU 56 HB3 -0.08 0.03 0.03 -0.04 1.99 1.94 2gbsA18 GLU 56 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 2gbsA18 GLU 56 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.28 2gbsA18 GLY 57 H -0.04 0.25 0.11 -0.55 8.43 8.21 2gbsA18 GLY 57 HA2 -0.03 0.02 0.33 -0.51 4.01 3.83 2gbsA18 GLY 57 HA3 -0.04 0.13 0.53 -0.51 4.01 4.11 2gbsA18 LYS 58 H -0.11 0.34 -0.72 -0.55 8.42 7.37 2gbsA18 LYS 58 HA -0.31 0.33 0.39 -0.75 4.32 3.98 2gbsA18 LYS 58 HB2 0.02 0.13 0.30 -0.04 1.87 2.28 2gbsA18 LYS 58 HB3 0.12 -0.07 0.17 -0.04 1.79 1.97 2gbsA18 LYS 58 HG2 0.05 -0.11 -0.03 -0.04 1.46 1.33 2gbsA18 LYS 58 HG3 -0.00 0.09 -0.40 -0.04 1.46 1.11 2gbsA18 LYS 58 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2gbsA18 LYS 58 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 2gbsA18 LYS 58 HE2 0.05 -0.06 0.04 -0.04 2.99 2.97 2gbsA18 LYS 58 HE3 0.02 0.13 0.03 -0.04 2.99 3.13 2gbsA18 GLU 59 H -0.42 0.35 0.22 -0.55 8.60 8.21 2gbsA18 GLU 59 HA 0.00 0.25 0.79 -0.75 4.29 4.59 2gbsA18 GLU 59 HB2 -0.08 0.04 -0.34 -0.04 2.09 1.66 2gbsA18 GLU 59 HB3 -0.04 0.10 -0.53 -0.04 1.99 1.48 2gbsA18 GLU 59 HG2 0.04 -0.07 -0.11 -0.04 2.34 2.16 2gbsA18 GLU 59 HG3 -0.14 -0.05 -0.28 -0.04 2.34 1.83 2gbsA18 ILE 60 H -0.09 0.80 0.27 -0.55 8.25 8.68 2gbsA18 ILE 60 HA -0.13 0.24 1.07 -0.75 4.18 4.60 2gbsA18 ILE 60 HB -0.36 0.01 0.22 -0.04 1.89 1.71 2gbsA18 ILE 60 HG12 -0.04 -0.00 -0.12 -0.04 1.49 1.29 2gbsA18 ILE 60 HG13 -0.04 0.02 -0.08 -0.04 1.21 1.07 2gbsA18 ILE 60 HG23 -0.64 -0.01 -0.10 -0.04 0.93 0.15 2gbsA18 ILE 60 HD13 -0.56 0.00 -0.05 -0.04 0.88 0.24 2gbsA18 VAL 61 H -0.38 0.59 0.34 -0.55 8.24 8.25 2gbsA18 VAL 61 HA -0.41 0.17 0.77 -0.75 4.13 3.91 2gbsA18 VAL 61 HB -1.11 0.00 0.06 -0.04 2.12 1.02 2gbsA18 VAL 61 HG13 -0.39 -0.00 -0.13 -0.04 0.97 0.41 2gbsA18 VAL 61 HG23 -1.17 0.03 0.01 -0.04 0.95 -0.23 2gbsA18 GLY 62 H -0.47 0.18 0.26 -0.55 8.43 7.86 2gbsA18 GLY 62 HA2 -0.16 0.11 0.54 -0.51 4.01 3.99 2gbsA18 GLY 62 HA3 -0.51 0.07 0.35 -0.51 4.01 3.40 2gbsA18 ILE 63 H 0.22 0.87 0.36 -0.55 8.25 9.15 2gbsA18 ILE 63 HA 0.28 0.24 1.10 -0.75 4.18 5.05 2gbsA18 ILE 63 HB 0.22 0.02 0.22 -0.04 1.89 2.31 2gbsA18 ILE 63 HG12 0.15 0.00 -0.04 -0.04 1.49 1.56 2gbsA18 ILE 63 HG13 -0.05 -0.00 -0.10 -0.04 1.21 1.01 2gbsA18 ILE 63 HG23 0.41 0.00 -0.07 -0.04 0.93 1.23 2gbsA18 ILE 63 HD13 0.05 -0.04 -0.14 -0.04 0.88 0.70 2gbsA18 ALA 64 H 0.31 0.69 0.37 -0.55 8.40 9.22 2gbsA18 ALA 64 HA 0.24 0.10 1.07 -0.75 4.34 5.00 2gbsA18 ALA 64 HB3 0.24 -0.02 -0.02 -0.04 1.41 1.57 2gbsA18 GLU 65 H 0.12 0.52 0.32 -0.55 8.60 9.02 2gbsA18 GLU 65 HA 0.11 0.32 1.05 -0.75 4.29 5.01 2gbsA18 GLU 65 HB2 0.10 0.01 -0.14 -0.04 2.09 2.02 2gbsA18 GLU 65 HB3 0.08 -0.02 0.00 -0.04 1.99 2.01 2gbsA18 GLU 65 HG2 0.05 0.01 -0.33 -0.04 2.34 2.04 2gbsA18 GLU 65 HG3 0.06 0.11 -0.09 -0.04 2.34 2.38 2gbsA18 ILE 66 H 0.07 0.68 0.25 -0.55 8.25 8.70 2gbsA18 ILE 66 HA 0.02 0.12 0.75 -0.75 4.18 4.32 2gbsA18 ILE 66 HB 0.03 0.08 0.30 -0.04 1.89 2.25 2gbsA18 ILE 66 HG12 0.07 0.15 -0.04 -0.04 1.49 1.62 2gbsA18 ILE 66 HG13 -0.08 -0.06 -0.03 -0.04 1.21 1.00 2gbsA18 ILE 66 HG23 -0.03 -0.06 -0.21 -0.04 0.93 0.59 2gbsA18 ILE 66 HD13 -0.11 -0.01 -0.19 -0.04 0.88 0.52 2gbsA18 ILE 67 H 0.04 0.71 0.40 -0.55 8.25 8.85 2gbsA18 ILE 67 HA 0.03 0.13 0.84 -0.75 4.18 4.42 2gbsA18 ILE 67 HB 0.03 0.01 0.15 -0.04 1.89 2.04 2gbsA18 ILE 67 HG12 0.05 -0.00 -0.08 -0.04 1.49 1.42 2gbsA18 ILE 67 HG13 0.05 -0.01 -0.23 -0.04 1.21 0.98 2gbsA18 ILE 67 HG23 0.04 0.02 -0.17 -0.04 0.93 0.77 2gbsA18 ILE 67 HD13 0.05 0.00 -0.24 -0.04 0.88 0.65 2gbsA18 ARG 68 H 0.04 0.10 -0.20 -0.55 8.46 7.85 2gbsA18 ARG 68 HA 0.04 0.01 0.39 -0.75 4.34 4.03 2gbsA18 ARG 68 HB2 0.05 0.26 0.09 -0.04 1.90 2.27 2gbsA18 ARG 68 HB3 0.11 -0.20 0.04 -0.04 1.80 1.70 2gbsA18 ARG 68 HG2 0.17 0.28 -0.12 -0.04 1.67 1.96 2gbsA18 ARG 68 HG3 0.03 -0.06 0.08 -0.04 1.67 1.69 2gbsA18 ARG 68 HD2 0.08 -0.07 -0.07 -0.04 3.22 3.12 2gbsA18 ARG 68 HD3 -0.17 0.00 -0.04 -0.04 3.22 2.97 2gbsA18 GLU 69 H 0.04 0.11 0.08 -0.55 8.60 8.29 2gbsA18 GLU 69 HA 0.01 0.04 0.37 -0.75 4.29 3.96 2gbsA18 GLU 69 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 2gbsA18 GLU 69 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 2gbsA18 GLU 69 HG2 0.02 0.08 0.06 -0.04 2.34 2.45 2gbsA18 GLU 69 HG3 0.02 -0.09 0.05 -0.04 2.34 2.27 2gbsA18 ALA 70 H 0.00 0.15 0.08 -0.55 8.40 8.09 2gbsA18 ALA 70 HA -0.03 0.16 0.18 -0.75 4.34 3.90 2gbsA18 ALA 70 HB3 -0.05 0.01 -0.10 -0.04 1.41 1.23 2gbsA18 TYR 71 H -0.20 0.67 0.35 -0.55 8.29 8.56 2gbsA18 TYR 71 HA -0.00 0.19 0.81 -0.75 4.56 4.80 2gbsA18 TYR 71 HB2 -0.00 0.01 0.10 -0.04 3.06 3.13 2gbsA18 TYR 71 HB3 -0.00 0.01 -0.07 -0.04 2.98 2.88 2gbsA18 TYR 71 HD2 0.00 0.14 -0.06 -0.04 7.15 7.18 2gbsA18 TYR 71 HE2 0.00 -0.06 -0.14 -0.04 6.85 6.61 2gbsA18 PRO 72 HA -0.01 0.13 0.46 -0.51 4.44 4.51 2gbsA18 PRO 72 HB2 0.06 0.07 -0.13 -0.04 2.28 2.23 2gbsA18 PRO 72 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 2gbsA18 PRO 72 HG2 0.14 0.02 0.04 -0.04 2.03 2.19 2gbsA18 PRO 72 HG3 0.06 0.07 0.08 -0.04 2.03 2.21 2gbsA18 PRO 72 HD2 0.20 0.09 0.23 -0.04 3.68 4.16 2gbsA18 PRO 72 HD3 0.07 0.15 0.16 -0.04 3.65 3.99 2gbsA18 ASP 73 H -0.02 0.62 0.17 -0.55 8.40 8.63 2gbsA18 ASP 73 HA -0.12 0.13 0.29 -0.75 4.63 4.17 2gbsA18 ASP 73 HB2 0.05 -0.00 -0.34 -0.04 2.71 2.38 2gbsA18 ASP 73 HB3 0.07 -0.12 0.02 -0.04 2.70 2.62 2gbsA18 PRO 74 HA 0.05 0.20 0.30 -0.51 4.44 4.48 2gbsA18 PRO 74 HB2 0.03 0.03 0.00 -0.04 2.28 2.29 2gbsA18 PRO 74 HB3 0.10 0.09 0.07 -0.04 2.02 2.24 2gbsA18 PRO 74 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.92 2gbsA18 PRO 74 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 2gbsA18 PRO 74 HD2 -0.08 -0.08 0.12 -0.04 3.68 3.60 2gbsA18 PRO 74 HD3 -0.11 0.30 0.14 -0.04 3.65 3.93 2gbsA18 THR 75 H -0.01 -0.01 -0.43 -0.55 8.28 7.29 2gbsA18 THR 75 HA -0.00 0.27 0.78 -0.75 4.39 4.68 2gbsA18 THR 75 HB -0.01 0.03 0.12 -0.04 4.32 4.41 2gbsA18 THR 75 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.04 2gbsA18 ASP 76 H 0.02 0.37 -0.41 -0.55 8.40 7.83 2gbsA18 ASP 76 HA 0.02 0.21 0.88 -0.75 4.63 4.99 2gbsA18 ASP 76 HB2 0.07 0.02 -0.03 -0.04 2.71 2.73 2gbsA18 ASP 76 HB3 0.01 0.14 0.06 -0.04 2.70 2.87 2gbsA18 ALA 77 H -0.01 0.08 0.14 -0.55 8.40 8.06 2gbsA18 ALA 77 HA 0.00 0.24 0.46 -0.75 4.34 4.28 2gbsA18 ALA 77 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2gbsA18 SER 78 H -0.03 -0.20 -0.03 -0.55 8.46 7.66 2gbsA18 SER 78 HA -0.01 0.31 0.88 -0.75 4.49 4.91 2gbsA18 SER 78 HB2 -0.03 0.01 -0.05 -0.04 3.95 3.84 2gbsA18 SER 78 HB3 -0.05 -0.14 0.05 -0.04 3.93 3.75 2gbsA18 GLY 79 H -0.05 -0.27 0.10 -0.55 8.43 7.67 2gbsA18 GLY 79 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2gbsA18 GLY 79 HA3 -0.02 0.31 0.91 -0.51 4.01 4.70 2gbsA18 LYS 80 H -0.15 -0.14 0.19 -0.55 8.42 7.77 2gbsA18 LYS 80 HA -0.19 0.16 0.52 -0.75 4.32 4.05 2gbsA18 LYS 80 HB2 -0.26 -0.04 0.14 -0.04 1.87 1.66 2gbsA18 LYS 80 HB3 -0.70 -0.04 0.08 -0.04 1.79 1.09 2gbsA18 LYS 80 HG2 -0.72 0.03 -0.03 -0.04 1.46 0.70 2gbsA18 LYS 80 HG3 -0.22 0.03 0.08 -0.04 1.46 1.31 2gbsA18 LYS 80 HD2 -0.50 -0.02 -0.00 -0.04 1.69 1.13 2gbsA18 LYS 80 HD3 -0.18 0.02 0.01 -0.04 1.68 1.49 2gbsA18 LYS 80 HE2 -0.08 0.02 0.02 -0.04 2.99 2.90 2gbsA18 LYS 80 HE3 -0.11 0.03 0.02 -0.04 2.99 2.89 2gbsA18 PHE 81 H -0.15 -0.08 -0.08 -0.55 8.34 7.48 2gbsA18 PHE 81 HA -0.13 0.27 0.86 -0.75 4.62 4.87 2gbsA18 PHE 81 HB2 -0.10 -0.13 0.01 -0.04 3.15 2.88 2gbsA18 PHE 81 HB3 -0.14 0.06 0.15 -0.04 3.06 3.09 2gbsA18 PHE 81 HD2 -0.22 -0.04 -0.05 -0.04 7.28 6.93 2gbsA18 PHE 81 HE2 -0.33 -0.01 -0.07 -0.04 7.38 6.93 2gbsA18 PHE 81 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 2gbsA18 VAL 82 H 0.06 0.19 0.17 -0.55 8.24 8.11 2gbsA18 VAL 82 HA -0.07 0.15 0.77 -0.75 4.13 4.23 2gbsA18 VAL 82 HB -0.07 0.03 -0.19 -0.04 2.12 1.85 2gbsA18 VAL 82 HG13 -0.01 0.01 -0.39 -0.04 0.97 0.53 2gbsA18 VAL 82 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 2gbsA18 CYS 83 H -0.30 0.79 0.20 -0.55 8.50 8.65 2gbsA18 CYS 83 HA -0.09 0.17 0.75 -0.75 4.58 4.65 2gbsA18 CYS 83 HB2 -0.17 -0.03 -0.33 -0.04 2.97 2.39 2gbsA18 CYS 83 HB3 -0.19 -0.12 -0.25 -0.04 2.97 2.37 2gbsA18 VAL 84 H 0.00 0.15 0.15 -0.55 8.24 8.00 2gbsA18 VAL 84 HA 0.02 0.36 0.74 -0.75 4.13 4.50 2gbsA18 VAL 84 HB -0.01 0.10 0.05 -0.04 2.12 2.22 2gbsA18 VAL 84 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 2gbsA18 VAL 84 HG23 -0.04 -0.03 -0.08 -0.04 0.95 0.76 2gbsA18 ASP 85 H 0.09 0.41 0.12 -0.55 8.40 8.47 2gbsA18 ASP 85 HA 0.12 0.27 0.92 -0.75 4.63 5.19 2gbsA18 ASP 85 HB2 0.20 0.01 -0.12 -0.04 2.71 2.75 2gbsA18 ASP 85 HB3 0.09 -0.01 -0.07 -0.04 2.70 2.67 2gbsA18 ILE 86 H 0.11 0.77 0.34 -0.55 8.25 8.92 2gbsA18 ILE 86 HA 0.06 0.25 1.12 -0.75 4.18 4.85 2gbsA18 ILE 86 HB 0.05 0.02 -0.03 -0.04 1.89 1.89 2gbsA18 ILE 86 HG12 0.16 0.12 0.02 -0.04 1.49 1.74 2gbsA18 ILE 86 HG13 0.16 -0.03 -0.18 -0.04 1.21 1.11 2gbsA18 ILE 86 HG23 -0.07 -0.02 -0.28 -0.04 0.93 0.53 2gbsA18 ILE 86 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.55 2gbsA18 LYS 87 H 0.08 0.49 0.36 -0.55 8.42 8.80 2gbsA18 LYS 87 HA 0.08 0.17 0.87 -0.75 4.32 4.68 2gbsA18 LYS 87 HB2 0.04 0.22 0.17 -0.04 1.87 2.26 2gbsA18 LYS 87 HB3 0.05 -0.01 -0.12 -0.04 1.79 1.68 2gbsA18 LYS 87 HG2 0.07 -0.05 0.04 -0.04 1.46 1.48 2gbsA18 LYS 87 HG3 0.06 -0.08 -0.51 -0.04 1.46 0.89 2gbsA18 LYS 87 HD2 0.03 0.36 0.00 -0.04 1.69 2.04 2gbsA18 LYS 87 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 2gbsA18 LYS 87 HE2 0.06 -0.12 -0.10 -0.04 2.99 2.79 2gbsA18 LYS 87 HE3 0.05 0.01 -0.11 -0.04 2.99 2.91 2gbsA18 ALA 88 H -0.01 0.33 0.07 -0.55 8.40 8.24 2gbsA18 ALA 88 HA 0.12 0.06 0.88 -0.75 4.34 4.65 2gbsA18 ALA 88 HB3 -0.47 -0.00 -0.21 -0.04 1.41 0.68 2gbsA18 ASP 89 H 0.18 0.41 0.28 -0.55 8.40 8.72 2gbsA18 ASP 89 HA 0.06 0.15 0.59 -0.75 4.63 4.67 2gbsA18 ASP 89 HB2 0.11 -0.05 -0.03 -0.04 2.71 2.69 2gbsA18 ASP 89 HB3 0.16 0.06 0.14 -0.04 2.70 3.02 2gbsA18 LYS 90 H 0.22 0.34 0.24 -0.55 8.42 8.67 2gbsA18 LYS 90 HA 0.14 0.21 0.77 -0.75 4.32 4.68 2gbsA18 LYS 90 HB2 0.10 0.10 0.08 -0.04 1.87 2.11 2gbsA18 LYS 90 HB3 0.10 0.05 -0.14 -0.04 1.79 1.75 2gbsA18 LYS 90 HG2 0.14 -0.07 0.03 -0.04 1.46 1.52 2gbsA18 LYS 90 HG3 0.13 -0.04 -0.02 -0.04 1.46 1.49 2gbsA18 LYS 90 HD2 0.10 -0.04 -0.03 -0.04 1.69 1.68 2gbsA18 LYS 90 HD3 0.08 0.06 -0.02 -0.04 1.68 1.76 2gbsA18 LYS 90 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 2gbsA18 LYS 90 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 2gbsA18 PRO 91 HA 0.24 -0.04 0.76 -0.51 4.44 4.89 2gbsA18 PRO 91 HB2 0.18 0.18 -0.03 -0.04 2.28 2.57 2gbsA18 PRO 91 HB3 0.53 -0.02 0.11 -0.04 2.02 2.60 2gbsA18 PRO 91 HG2 0.20 0.06 0.03 -0.04 2.03 2.27 2gbsA18 PRO 91 HG3 0.40 -0.02 -0.02 -0.04 2.03 2.35 2gbsA18 PRO 91 HD2 0.14 0.13 0.17 -0.04 3.68 4.09 2gbsA18 PRO 91 HD3 0.16 0.19 0.15 -0.04 3.65 4.11 2gbsA18 LEU 92 H -0.13 0.72 0.34 -0.55 8.37 8.75 2gbsA18 LEU 92 HA -0.03 0.08 0.62 -0.75 4.35 4.27 2gbsA18 LEU 92 HB2 -0.17 0.03 -0.11 -0.04 1.64 1.34 2gbsA18 LEU 92 HB3 -0.12 0.11 -0.12 -0.04 1.64 1.48 2gbsA18 LEU 92 HG -0.16 -0.15 -0.31 -0.04 1.64 0.98 2gbsA18 LEU 92 HD13 -0.31 0.05 -0.14 -0.04 0.93 0.49 2gbsA18 LEU 92 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 2gbsA18 LYS 93 H -0.03 0.15 0.05 -0.55 8.42 8.04 2gbsA18 LYS 93 HA 0.01 0.04 0.43 -0.75 4.32 4.04 2gbsA18 LYS 93 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 2gbsA18 LYS 93 HB3 -0.01 0.13 0.01 -0.04 1.79 1.87 2gbsA18 LYS 93 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2gbsA18 LYS 93 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 2gbsA18 LYS 93 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2gbsA18 LYS 93 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2gbsA18 LYS 93 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2gbsA18 LYS 93 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 2gbsA18 THR 94 H -0.06 0.40 -0.07 -0.55 8.28 8.01 2gbsA18 THR 94 HA -0.04 0.15 0.64 -0.75 4.39 4.38 2gbsA18 THR 94 HB -0.05 -0.03 -0.08 -0.04 4.32 4.12 2gbsA18 THR 94 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 2gbsA18 PRO 95 HA -0.17 0.19 0.54 -0.51 4.44 4.48 2gbsA18 PRO 95 HB2 -0.10 -0.06 -0.14 -0.04 2.28 1.93 2gbsA18 PRO 95 HB3 -0.16 -0.01 0.07 -0.04 2.02 1.87 2gbsA18 PRO 95 HG2 -0.06 -0.01 0.07 -0.04 2.03 1.99 2gbsA18 PRO 95 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 2gbsA18 PRO 95 HD2 -0.05 0.11 0.17 -0.04 3.68 3.87 2gbsA18 PRO 95 HD3 -0.07 0.22 -0.01 -0.04 3.65 3.76 2gbsA18 VAL 96 H -0.18 0.47 0.31 -0.55 8.24 8.29 2gbsA18 VAL 96 HA -0.09 0.17 0.83 -0.75 4.13 4.29 2gbsA18 VAL 96 HB -0.20 -0.11 0.20 -0.04 2.12 1.96 2gbsA18 VAL 96 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.69 2gbsA18 VAL 96 HG23 -0.17 0.06 -0.04 -0.04 0.95 0.77 2gbsA18 THR 97 H -0.05 0.21 0.18 -0.55 8.28 8.07 2gbsA18 THR 97 HA -0.01 0.29 0.79 -0.75 4.39 4.70 2gbsA18 THR 97 HB -0.00 -0.06 0.19 -0.04 4.32 4.41 2gbsA18 THR 97 HG23 -0.02 0.06 0.01 -0.04 1.22 1.23 2gbsA18 LEU 98 H 0.06 0.86 0.32 -0.55 8.37 9.07 2gbsA18 LEU 98 HA 0.04 0.07 0.31 -0.75 4.35 4.02 2gbsA18 LEU 98 HB2 0.21 0.01 0.07 -0.04 1.64 1.89 2gbsA18 LEU 98 HB3 0.07 0.00 0.12 -0.04 1.64 1.79 2gbsA18 LEU 98 HG 0.03 -0.01 -0.15 -0.04 1.64 1.46 2gbsA18 LEU 98 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2gbsA18 LEU 98 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 2gbsA18 ALA 99 H 0.01 0.17 -0.14 -0.55 8.40 7.89 2gbsA18 ALA 99 HA -0.00 0.12 0.36 -0.75 4.34 4.06 2gbsA18 ALA 99 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2gbsA18 ALA 100 H -0.02 0.17 -0.50 -0.55 8.40 7.51 2gbsA18 ALA 100 HA -0.03 0.12 0.53 -0.75 4.34 4.21 2gbsA18 ALA 100 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 2gbsA18 VAL 101 H -0.03 0.34 -0.28 -0.55 8.24 7.72 2gbsA18 VAL 101 HA -0.06 0.05 0.54 -0.75 4.13 3.91 2gbsA18 VAL 101 HB -0.05 0.15 0.01 -0.04 2.12 2.19 2gbsA18 VAL 101 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.80 2gbsA18 VAL 101 HG23 -0.09 0.07 -0.11 -0.04 0.95 0.78 2gbsA18 LYS 102 H -0.02 0.26 -0.43 -0.55 8.42 7.67 2gbsA18 LYS 102 HA -0.02 0.08 0.48 -0.75 4.32 4.11 2gbsA18 LYS 102 HB2 -0.01 0.06 0.06 -0.04 1.87 1.93 2gbsA18 LYS 102 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2gbsA18 LYS 102 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.37 2gbsA18 LYS 102 HG3 -0.01 0.06 -0.08 -0.04 1.46 1.39 2gbsA18 LYS 102 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2gbsA18 LYS 102 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2gbsA18 LYS 102 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2gbsA18 LYS 102 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2gbsA18 ALA 103 H -0.02 0.16 -0.91 -0.55 8.40 7.08 2gbsA18 ALA 103 HA -0.01 0.04 0.35 -0.75 4.34 3.96 2gbsA18 ALA 103 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2gbsA18 GLU 104 H -0.02 0.19 -0.17 -0.55 8.60 8.05 2gbsA18 GLU 104 HA -0.01 0.31 0.97 -0.75 4.29 4.81 2gbsA18 GLU 104 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 2gbsA18 GLU 104 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.95 2gbsA18 GLU 104 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 2gbsA18 GLU 104 HG3 -0.02 -0.26 -0.04 -0.04 2.34 1.98 2gbsA18 PRO 105 HA -0.01 0.14 0.21 -0.51 4.44 4.28 2gbsA18 PRO 105 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 2gbsA18 PRO 105 HB3 -0.00 0.07 0.06 -0.04 2.02 2.10 2gbsA18 PRO 105 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2gbsA18 PRO 105 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 2gbsA18 PRO 105 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 2gbsA18 PRO 105 HD3 -0.01 0.27 0.27 -0.04 3.65 4.14 2gbsA18 ARG 106 H -0.00 0.14 -0.21 -0.55 8.46 7.84 2gbsA18 ARG 106 HA 0.00 0.11 0.36 -0.75 4.34 4.07 2gbsA18 ARG 106 HB2 0.00 0.02 0.06 -0.04 1.90 1.94 2gbsA18 ARG 106 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 2gbsA18 ARG 106 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.48 2gbsA18 ARG 106 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2gbsA18 ARG 106 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 2gbsA18 ARG 106 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2gbsA18 LEU 107 H -0.01 0.24 -0.22 -0.55 8.37 7.84 2gbsA18 LEU 107 HA -0.01 0.01 0.58 -0.75 4.35 4.18 2gbsA18 LEU 107 HB2 -0.03 0.17 0.20 -0.04 1.64 1.94 2gbsA18 LEU 107 HB3 -0.04 0.02 0.15 -0.04 1.64 1.74 2gbsA18 LEU 107 HG -0.02 -0.10 -0.01 -0.04 1.64 1.47 2gbsA18 LEU 107 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 2gbsA18 LEU 107 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2gbsA18 ALA 108 H -0.01 0.25 -0.29 -0.55 8.40 7.81 2gbsA18 ALA 108 HA -0.02 0.07 0.41 -0.75 4.34 4.05 2gbsA18 ALA 108 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2gbsA18 ASP 109 H 0.00 0.17 -0.67 -0.55 8.40 7.36 2gbsA18 ASP 109 HA 0.01 0.16 0.64 -0.75 4.63 4.68 2gbsA18 ASP 109 HB2 0.01 0.06 0.03 -0.04 2.71 2.76 2gbsA18 ASP 109 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 2gbsA18 MET 110 H 0.01 0.28 -0.49 -0.55 8.47 7.72 2gbsA18 MET 110 HA 0.04 0.08 0.56 -0.75 4.52 4.44 2gbsA18 MET 110 HB2 0.02 0.09 0.15 -0.04 2.15 2.37 2gbsA18 MET 110 HB3 -0.00 0.06 0.08 -0.04 2.03 2.13 2gbsA18 MET 110 HG2 0.04 -0.21 0.10 -0.04 2.63 2.52 2gbsA18 MET 110 HG3 0.06 -0.02 0.12 -0.04 2.56 2.68 2gbsA18 MET 110 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 2gbsA18 ALA 111 H 0.06 0.21 0.19 -0.55 8.40 8.31 2gbsA18 ALA 111 HA 0.20 0.07 0.42 -0.75 4.34 4.28 2gbsA18 ALA 111 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 2gbsA18 LEU 112 H 0.02 0.00 -0.53 -0.55 8.37 7.32 2gbsA18 LEU 112 HA -0.07 0.15 0.31 -0.75 4.35 4.00 2gbsA18 LEU 112 HB2 -0.08 -0.04 -0.01 -0.04 1.64 1.46 2gbsA18 LEU 112 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.51 2gbsA18 LEU 112 HG -0.25 0.04 -0.22 -0.04 1.64 1.17 2gbsA18 LEU 112 HD13 -0.66 0.00 -0.07 -0.04 0.93 0.17 2gbsA18 LEU 112 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.50 2gbsA18 MET 113 H -0.00 0.36 -0.38 -0.55 8.47 7.90 2gbsA18 MET 113 HA -0.03 0.09 0.50 -0.75 4.52 4.34 2gbsA18 MET 113 HB2 -0.01 0.23 -0.01 -0.04 2.15 2.32 2gbsA18 MET 113 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.95 2gbsA18 MET 113 HG2 -0.03 -0.08 -0.09 -0.04 2.63 2.39 2gbsA18 MET 113 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.51 2gbsA18 MET 113 HE3 -0.04 0.02 -0.24 -0.04 2.10 1.79 2gbsA18 LYS 114 H 0.03 0.15 -0.21 -0.55 8.42 7.83 2gbsA18 LYS 114 HA -0.10 0.10 0.49 -0.75 4.32 4.05 2gbsA18 LYS 114 HB2 0.11 -0.06 0.09 -0.04 1.87 1.98 2gbsA18 LYS 114 HB3 -0.27 -0.05 -0.01 -0.04 1.79 1.42 2gbsA18 LYS 114 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 2gbsA18 LYS 114 HG3 0.03 0.21 -0.18 -0.04 1.46 1.47 2gbsA18 LYS 114 HD2 0.14 -0.08 -0.10 -0.04 1.69 1.61 2gbsA18 LYS 114 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.57 2gbsA18 LYS 114 HE2 0.04 0.42 -0.13 -0.04 2.99 3.28 2gbsA18 LYS 114 HE3 0.05 -0.09 -0.01 -0.04 2.99 2.90 2gbsA18 TYR 115 H 0.15 0.70 -0.06 -0.55 8.29 8.52 2gbsA18 TYR 115 HA 0.02 0.07 0.83 -0.75 4.56 4.72 2gbsA18 TYR 115 HB2 0.01 0.18 0.17 -0.04 3.06 3.37 2gbsA18 TYR 115 HB3 0.02 -0.20 -0.00 -0.04 2.98 2.76 2gbsA18 TYR 115 HD2 0.03 -0.05 0.00 -0.04 7.15 7.09 2gbsA18 TYR 115 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2gbsA18 SER 116 H 0.04 0.23 0.08 -0.55 8.46 8.27 2gbsA18 SER 116 HA 0.06 0.27 0.71 -0.75 4.49 4.78 2gbsA18 SER 116 HB2 0.05 -0.03 -0.00 -0.04 3.95 3.94 2gbsA18 SER 116 HB3 0.03 0.11 0.00 -0.04 3.93 4.04 2gbsA18 ARG 117 H 0.11 0.07 0.02 -0.55 8.46 8.10 2gbsA18 ARG 117 HA 0.08 0.15 0.40 -0.75 4.34 4.21 2gbsA18 ARG 117 HB2 0.08 0.02 0.09 -0.04 1.90 2.05 2gbsA18 ARG 117 HB3 0.13 0.01 -0.02 -0.04 1.80 1.88 2gbsA18 ARG 117 HG2 0.07 0.02 0.03 -0.04 1.67 1.74 2gbsA18 ARG 117 HG3 0.07 -0.06 0.11 -0.04 1.67 1.75 2gbsA18 ARG 117 HD2 0.04 -0.00 0.03 -0.04 3.22 3.25 2gbsA18 ARG 117 HD3 0.05 0.03 0.05 -0.04 3.22 3.31 2gbsA18 LEU 118 H 0.16 0.09 -0.73 -0.55 8.37 7.34 2gbsA18 LEU 118 HA 0.07 0.00 0.53 -0.75 4.35 4.20 2gbsA18 LEU 118 HB2 0.05 -0.07 -0.05 -0.04 1.64 1.54 2gbsA18 LEU 118 HB3 0.07 0.17 -0.00 -0.04 1.64 1.84 2gbsA18 LEU 118 HG -0.09 0.03 -0.54 -0.04 1.64 1.01 2gbsA18 LEU 118 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2gbsA18 LEU 118 HD23 -0.46 0.01 -0.01 -0.04 0.89 0.39 2gbsA18 SER 119 H 0.08 0.24 0.11 -0.55 8.46 8.34 2gbsA18 SER 119 HA 0.13 0.10 0.36 -0.75 4.49 4.33 2gbsA18 SER 119 HB2 0.15 -0.06 0.08 -0.04 3.95 4.08 2gbsA18 SER 119 HB3 0.20 0.06 0.11 -0.04 3.93 4.26 2gbsA18 VAL 120 H 0.08 -0.01 -0.18 -0.55 8.24 7.57 2gbsA18 VAL 120 HA 0.04 0.33 1.04 -0.75 4.13 4.79 2gbsA18 VAL 120 HB 0.06 -0.12 0.19 -0.04 2.12 2.20 2gbsA18 VAL 120 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.63 2gbsA18 VAL 120 HG23 0.15 -0.01 -0.13 -0.04 0.95 0.92 2gbsA18 GLN 121 H 0.06 0.71 0.23 -0.55 8.47 8.92 2gbsA18 GLN 121 HA -0.27 0.18 0.93 -0.75 4.36 4.45 2gbsA18 GLN 121 HB2 -0.06 0.00 0.01 -0.04 2.15 2.06 2gbsA18 GLN 121 HB3 -0.06 0.02 -0.16 -0.04 2.02 1.78 2gbsA18 GLN 121 HG2 0.04 0.17 -0.00 -0.04 2.40 2.57 2gbsA18 GLN 121 HG3 0.05 -0.10 -0.18 -0.04 2.39 2.12 2gbsA18 GLN 121 HE21 0.03 -0.12 -0.19 -0.04 6.97 6.65 2gbsA18 GLN 121 HE22 0.06 0.35 -0.30 -0.04 7.69 7.76 2gbsA18 PRO 122 HA -0.09 0.20 0.79 -0.51 4.44 4.82 2gbsA18 PRO 122 HB2 -0.22 0.03 0.00 -0.04 2.28 2.05 2gbsA18 PRO 122 HB3 -0.13 0.07 0.10 -0.04 2.02 2.02 2gbsA18 PRO 122 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.98 2gbsA18 PRO 122 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 2gbsA18 PRO 122 HD2 -0.18 0.04 0.23 -0.04 3.68 3.74 2gbsA18 PRO 122 HD3 -0.63 0.18 0.22 -0.04 3.65 3.38 2gbsA18 VAL 123 H -0.25 0.87 0.27 -0.55 8.24 8.58 2gbsA18 VAL 123 HA 0.05 0.07 0.88 -0.75 4.13 4.37 2gbsA18 VAL 123 HB 0.20 0.00 -0.14 -0.04 2.12 2.14 2gbsA18 VAL 123 HG13 0.30 0.03 -0.08 -0.04 0.97 1.18 2gbsA18 VAL 123 HG23 0.25 -0.00 -0.37 -0.04 0.95 0.80 2gbsA18 THR 124 H 0.06 0.11 0.13 -0.55 8.28 8.03 2gbsA18 THR 124 HA -0.03 0.22 0.74 -0.75 4.39 4.57 2gbsA18 THR 124 HB 0.03 -0.08 0.07 -0.04 4.32 4.30 2gbsA18 THR 124 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 2gbsA18 ALA 125 H 0.04 0.23 0.20 -0.55 8.40 8.32 2gbsA18 ALA 125 HA 0.37 0.14 0.29 -0.75 4.34 4.38 2gbsA18 ALA 125 HB3 0.08 0.05 0.13 -0.04 1.41 1.63 2gbsA18 GLU 126 H 0.08 0.12 -0.07 -0.55 8.60 8.18 2gbsA18 GLU 126 HA 0.08 0.13 0.28 -0.75 4.29 4.03 2gbsA18 GLU 126 HB2 0.04 0.03 0.09 -0.04 2.09 2.22 2gbsA18 GLU 126 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 2gbsA18 GLU 126 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.27 2gbsA18 GLU 126 HG3 0.04 0.04 0.03 -0.04 2.34 2.40 2gbsA18 GLU 127 H 0.10 0.05 -0.40 -0.55 8.60 7.81 2gbsA18 GLU 127 HA 0.06 0.11 0.50 -0.75 4.29 4.21 2gbsA18 GLU 127 HB2 0.10 -0.01 0.12 -0.04 2.09 2.26 2gbsA18 GLU 127 HB3 0.08 0.04 -0.00 -0.04 1.99 2.07 2gbsA18 GLU 127 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 2gbsA18 GLU 127 HG3 0.04 0.09 -0.04 -0.04 2.34 2.39 2gbsA18 TRP 128 H 0.26 0.71 -0.02 -0.55 7.97 8.37 2gbsA18 TRP 128 HA 0.15 0.02 0.46 -0.75 4.62 4.49 2gbsA18 TRP 128 HB2 -0.29 -0.02 -0.05 -0.04 3.23 2.84 2gbsA18 TRP 128 HB3 -0.29 0.12 0.11 -0.04 3.23 3.12 2gbsA18 TRP 128 HD1 -0.45 0.02 -0.28 -0.04 7.22 6.47 2gbsA18 TRP 128 HE1 -0.40 0.03 -0.11 -0.04 10.20 9.68 2gbsA18 TRP 128 HE3 -0.73 -0.04 -0.07 -0.04 7.59 6.71 2gbsA18 TRP 128 HZ2 -0.27 0.03 -0.08 -0.04 7.44 7.08 2gbsA18 TRP 128 HZ3 -0.79 0.05 -0.12 -0.04 7.13 6.22 2gbsA18 TRP 128 HH2 -0.35 0.08 -0.33 -0.04 7.19 6.54 2gbsA18 LYS 129 H 0.23 0.71 -0.14 -0.55 8.42 8.66 2gbsA18 LYS 129 HA 0.09 0.03 0.32 -0.75 4.32 4.01 2gbsA18 LYS 129 HB2 0.10 0.05 0.09 -0.04 1.87 2.08 2gbsA18 LYS 129 HB3 0.08 -0.03 -0.00 -0.04 1.79 1.80 2gbsA18 LYS 129 HG2 0.22 0.24 0.04 -0.04 1.46 1.92 2gbsA18 LYS 129 HG3 0.13 -0.05 -0.06 -0.04 1.46 1.43 2gbsA18 LYS 129 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.77 2gbsA18 LYS 129 HD3 0.30 -0.03 -0.06 -0.04 1.68 1.84 2gbsA18 LYS 129 HE2 0.20 -0.01 -0.04 -0.04 2.99 3.10 2gbsA18 LYS 129 HE3 0.15 -0.01 -0.03 -0.04 2.99 3.05 2gbsA18 LEU 130 H 0.05 0.25 -0.52 -0.55 8.37 7.61 2gbsA18 LEU 130 HA -0.01 0.03 0.45 -0.75 4.35 4.07 2gbsA18 LEU 130 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 2gbsA18 LEU 130 HB3 0.01 0.14 0.23 -0.04 1.64 1.97 2gbsA18 LEU 130 HG -0.03 0.01 -0.22 -0.04 1.64 1.35 2gbsA18 LEU 130 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2gbsA18 LEU 130 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.77 2gbsA18 VAL 131 H -0.04 0.61 -0.04 -0.55 8.24 8.22 2gbsA18 VAL 131 HA -0.16 0.01 0.32 -0.75 4.13 3.55 2gbsA18 VAL 131 HB -0.25 0.09 0.12 -0.04 2.12 2.04 2gbsA18 VAL 131 HG13 -0.65 -0.01 -0.08 -0.04 0.97 0.18 2gbsA18 VAL 131 HG23 -0.13 0.05 0.05 -0.04 0.95 0.88 2gbsA18 CYS 132 H -0.17 0.55 -0.26 -0.55 8.50 8.06 2gbsA18 CYS 132 HA -0.18 0.03 0.36 -0.75 4.58 4.04 2gbsA18 CYS 132 HB2 -0.09 0.09 0.11 -0.04 2.97 3.04 2gbsA18 CYS 132 HB3 -0.08 -0.01 -0.04 -0.04 2.97 2.80 2gbsA18 LYS 133 H -0.05 0.56 -0.12 -0.55 8.42 8.25 2gbsA18 LYS 133 HA -0.02 -0.09 0.28 -0.75 4.32 3.73 2gbsA18 LYS 133 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.90 2gbsA18 LYS 133 HB3 -0.02 0.14 0.15 -0.04 1.79 2.02 2gbsA18 LYS 133 HG2 -0.02 0.02 -0.21 -0.04 1.46 1.22 2gbsA18 LYS 133 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 2gbsA18 LYS 133 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2gbsA18 LYS 133 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2gbsA18 LYS 133 HE2 -0.01 0.07 -0.00 -0.04 2.99 3.01 2gbsA18 LYS 133 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2gbsA18 MET 134 H -0.07 0.62 -0.26 -0.55 8.47 8.21 2gbsA18 MET 134 HA -0.05 0.00 0.42 -0.75 4.52 4.14 2gbsA18 MET 134 HB2 -0.07 0.18 0.05 -0.04 2.15 2.26 2gbsA18 MET 134 HB3 -0.11 0.06 0.08 -0.04 2.03 2.03 2gbsA18 MET 134 HG2 -0.05 -0.03 0.05 -0.04 2.63 2.56 2gbsA18 MET 134 HG3 -0.06 -0.06 -0.03 -0.04 2.56 2.36 2gbsA18 MET 134 HE3 -0.05 -0.03 -0.02 -0.04 2.10 1.96 2gbsA18 GLY 135 H -0.12 0.55 -0.26 -0.55 8.43 8.06 2gbsA18 GLY 135 HA2 -0.09 0.13 0.57 -0.51 4.01 4.10 2gbsA18 GLY 135 HA3 -0.13 0.00 0.40 -0.51 4.01 3.77 2gbsA18 GLY 136 H -0.05 0.37 -0.92 -0.55 8.43 7.28 2gbsA18 GLY 136 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 2gbsA18 GLY 136 HA3 -0.02 0.06 0.27 -0.51 4.01 3.80 2gbsA18 LEU 137 H -0.04 0.49 -0.18 -0.55 8.37 8.09 2gbsA18 LEU 137 HA 0.00 0.10 0.47 -0.75 4.35 4.17 2gbsA18 LEU 137 HB2 -0.04 0.05 0.02 -0.04 1.64 1.62 2gbsA18 LEU 137 HB3 -0.03 -0.08 -0.29 -0.04 1.64 1.20 2gbsA18 LEU 137 HG 0.02 -0.05 0.15 -0.04 1.64 1.72 2gbsA18 LEU 137 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2gbsA18 LEU 137 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2gbsA18 LEU 138 H 0.01 0.09 -0.88 -0.55 8.37 7.04 2gbsA18 LEU 138 HA 0.04 0.09 0.46 -0.75 4.35 4.19 2gbsA18 LEU 138 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 2gbsA18 LEU 138 HB3 0.04 -0.02 0.11 -0.04 1.64 1.72 2gbsA18 LEU 138 HG 0.00 -0.00 0.01 -0.04 1.64 1.62 2gbsA18 LEU 138 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2gbsA18 LEU 138 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 2gbsA18 GLU 139 H 0.05 0.63 -0.20 -0.55 8.60 8.54 2gbsA18 GLU 139 HA 0.08 0.11 0.56 -0.75 4.29 4.29 2gbsA18 GLU 139 HB2 0.05 0.05 0.04 -0.04 2.09 2.19 2gbsA18 GLU 139 HB3 0.05 -0.04 0.18 -0.04 1.99 2.14 2gbsA18 GLU 139 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.33 2gbsA18 GLU 139 HG3 0.08 0.01 -0.12 -0.04 2.34 2.27 2gbsA18 HIS 140 H 0.11 0.40 0.04 -0.55 8.41 8.42 2gbsA18 HIS 140 HA -0.03 -0.03 0.27 -0.75 4.63 4.08 2gbsA18 HIS 140 HB2 -0.03 0.06 0.04 -0.04 3.26 3.29 2gbsA18 HIS 140 HB3 -0.22 0.00 0.08 -0.04 3.20 3.02 2gbsA18 HIS 140 HD2 -0.06 -0.02 -0.20 -0.04 6.97 6.65 2gbsA18 HIS 140 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2gbsA18 HIS 141 H -0.09 0.18 0.25 -0.55 8.41 8.20 2gbsA18 HIS 141 HA -0.15 0.07 0.26 -0.75 4.63 4.06 2gbsA18 HIS 141 HB2 -0.08 0.08 0.14 -0.04 3.26 3.36 2gbsA18 HIS 141 HB3 -0.13 -0.08 0.15 -0.04 3.20 3.10 2gbsA18 HIS 141 HD2 -0.04 0.02 0.03 -0.04 6.97 6.93 2gbsA18 HIS 141 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.63 2gbsA18 HIS 142 H -0.35 0.04 -0.15 -0.55 8.41 7.41 2gbsA18 HIS 142 HA -0.33 0.13 0.67 -0.75 4.63 4.34 2gbsA18 HIS 142 HB2 -0.16 -0.05 0.07 -0.04 3.26 3.09 2gbsA18 HIS 142 HB3 -0.21 -0.03 0.17 -0.04 3.20 3.09 2gbsA18 HIS 142 HD2 0.03 0.15 -0.29 -0.04 6.97 6.82 2gbsA18 HIS 142 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 2gbsA18 HIS 143 H -0.15 0.28 0.14 -0.55 8.41 8.13 2gbsA18 HIS 143 HA 0.12 0.09 0.55 -0.75 4.63 4.64 2gbsA18 HIS 143 HB2 -0.11 -0.02 0.09 -0.04 3.26 3.18 2gbsA18 HIS 143 HB3 -0.14 -0.01 0.08 -0.04 3.20 3.09 2gbsA18 HIS 143 HD2 -0.01 -0.05 0.05 -0.04 6.97 6.91 2gbsA18 HIS 143 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.60 2gbsA18 HIS 144 H -0.15 0.26 0.21 -0.55 8.41 8.18 2gbsA18 HIS 144 HA -0.05 0.09 0.58 -0.75 4.63 4.50 2gbsA18 HIS 144 HB2 0.06 -0.12 0.09 -0.04 3.26 3.26 2gbsA18 HIS 144 HB3 0.12 0.11 -0.18 -0.04 3.20 3.20 2gbsA18 HIS 144 HD2 0.14 0.08 -0.07 -0.04 6.97 7.07 2gbsA18 HIS 144 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.66 2gbsA18 HIS 145 H 0.15 0.10 0.05 -0.55 8.41 8.17 2gbsA18 HIS 145 HA 0.04 0.27 0.76 -0.75 4.63 4.95 2gbsA18 HIS 145 HB2 0.07 0.00 0.09 -0.04 3.26 3.38 2gbsA18 HIS 145 HB3 0.05 0.03 0.08 -0.04 3.20 3.30 2gbsA18 HIS 145 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 2gbsA18 HIS 145 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64