============================================================================= 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 0.840 120.355 7.001 -5.756 -99.200 -91.000 TRP 4 1.040 113.096 3.652 -7.521 -99.200 -91.000 TRP6 4 1.020 111.327 5.031 -8.255 -99.200 -91.000 TRP 13 1.040 112.231 -10.196 3.188 -99.200 -91.000 TRP6 13 1.020 112.078 -12.399 2.358 -99.200 -91.000 TRP 15 1.040 120.099 -6.572 6.101 -99.200 -91.000 TRP6 15 1.020 119.892 -5.777 3.888 -99.200 -91.000 TRP 28 1.040 108.410 -5.027 -3.083 -99.200 -91.000 TRP6 28 1.020 109.164 -5.582 -0.916 -99.200 -91.000 HIS 34 0.900 96.949 1.385 -10.093 -99.200 -91.000 HIS 39 0.900 105.948 5.814 -6.533 -99.200 -91.000 PHE 50 1.000 118.741 4.625 1.453 -99.200 -91.000 TYR 51 0.840 114.943 -4.828 4.126 -99.200 -91.000 TYR 52 0.840 111.293 2.713 7.569 -99.200 -91.000 HIS 53 0.900 113.562 -4.693 9.004 -99.200 -91.000 TYR 71 0.840 109.072 -10.628 -13.328 -99.200 -91.000 PHE 81 1.000 97.674 -4.943 -8.696 -99.200 -91.000 TYR 115 0.840 103.260 10.767 0.658 -99.200 -91.000 TRP 128 1.040 121.506 6.302 -1.963 -99.200 -91.000 TRP6 128 1.020 119.998 4.501 -2.162 -99.200 -91.000 HIS 140 0.900 132.364 15.931 9.341 -99.200 -91.000 HIS 141 0.900 137.847 9.721 13.912 -99.200 -91.000 HIS 142 0.900 142.568 13.615 9.129 -99.200 -91.000 HIS 143 0.900 141.764 5.079 10.742 -99.200 -91.000 HIS 144 0.900 146.291 8.295 5.895 -99.200 -91.000 HIS 145 0.900 139.576 8.040 5.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbsA20 VAL 1 HA -0.18 0.05 0.13 -0.75 4.13 3.37 2gbsA20 VAL 1 HB -0.19 -0.05 0.12 -0.04 2.12 1.96 2gbsA20 VAL 1 HG13 -0.32 -0.01 -0.06 -0.04 0.97 0.53 2gbsA20 VAL 1 HG23 -0.09 0.02 0.01 -0.04 0.95 0.86 2gbsA20 ALA 2 H -0.18 0.10 0.21 -0.55 8.40 7.98 2gbsA20 ALA 2 HA -0.68 0.16 0.81 -0.75 4.34 3.88 2gbsA20 ALA 2 HB3 -0.30 0.01 0.08 -0.04 1.41 1.16 2gbsA20 TYR 3 H -0.73 0.18 0.25 -0.55 8.29 7.43 2gbsA20 TYR 3 HA -0.51 0.56 1.23 -0.75 4.56 5.09 2gbsA20 TYR 3 HB2 -0.30 0.35 0.17 -0.04 3.06 3.24 2gbsA20 TYR 3 HB3 -0.19 -0.03 0.07 -0.04 2.98 2.79 2gbsA20 TYR 3 HD2 -0.82 0.05 -0.20 -0.04 7.15 6.14 2gbsA20 TYR 3 HE2 -0.59 -0.03 -0.07 -0.04 6.85 6.12 2gbsA20 TRP 4 H 0.24 0.59 0.52 -0.55 7.97 8.76 2gbsA20 TRP 4 HA 0.12 0.09 1.01 -0.75 4.62 5.09 2gbsA20 TRP 4 HB2 0.03 -0.06 -0.09 -0.04 3.23 3.07 2gbsA20 TRP 4 HB3 0.06 0.07 0.15 -0.04 3.23 3.46 2gbsA20 TRP 4 HD1 -0.03 0.03 -0.34 -0.04 7.22 6.84 2gbsA20 TRP 4 HE1 -0.07 -0.03 -0.13 -0.04 10.20 9.93 2gbsA20 TRP 4 HE3 0.16 0.09 -0.29 -0.04 7.59 7.51 2gbsA20 TRP 4 HZ2 -0.06 0.12 -0.21 -0.04 7.44 7.24 2gbsA20 TRP 4 HZ3 -0.17 -0.05 -0.07 -0.04 7.13 6.80 2gbsA20 TRP 4 HH2 -0.13 -0.01 -0.03 -0.04 7.19 6.98 2gbsA20 LEU 5 H 0.37 0.57 0.31 -0.55 8.37 9.08 2gbsA20 LEU 5 HA 0.23 -0.01 0.73 -0.75 4.35 4.55 2gbsA20 LEU 5 HB2 0.26 0.01 -0.20 -0.04 1.64 1.67 2gbsA20 LEU 5 HB3 0.15 -0.02 -0.04 -0.04 1.64 1.69 2gbsA20 LEU 5 HG 0.17 0.11 0.08 -0.04 1.64 1.96 2gbsA20 LEU 5 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.83 2gbsA20 LEU 5 HD23 -0.01 0.00 -0.32 -0.04 0.89 0.52 2gbsA20 VAL 6 H 0.05 0.64 0.32 -0.55 8.24 8.70 2gbsA20 VAL 6 HA 0.01 0.24 0.78 -0.75 4.13 4.41 2gbsA20 VAL 6 HB -0.45 0.00 -0.07 -0.04 2.12 1.56 2gbsA20 VAL 6 HG13 -0.51 -0.02 -0.21 -0.04 0.97 0.20 2gbsA20 VAL 6 HG23 -0.39 -0.01 -0.08 -0.04 0.95 0.42 2gbsA20 LYS 7 H 0.17 0.11 0.09 -0.55 8.42 8.23 2gbsA20 LYS 7 HA 0.18 0.41 1.10 -0.75 4.32 5.25 2gbsA20 LYS 7 HB2 0.17 -0.06 0.12 -0.04 1.87 2.06 2gbsA20 LYS 7 HB3 0.30 -0.05 -0.07 -0.04 1.79 1.94 2gbsA20 LYS 7 HG2 0.15 -0.01 -0.24 -0.04 1.46 1.32 2gbsA20 LYS 7 HG3 0.08 0.15 -0.02 -0.04 1.46 1.62 2gbsA20 LYS 7 HD2 0.17 -0.09 -0.11 -0.04 1.69 1.62 2gbsA20 LYS 7 HD3 -0.11 0.05 -0.05 -0.04 1.68 1.52 2gbsA20 LYS 7 HE2 0.07 0.21 -0.08 -0.04 2.99 3.15 2gbsA20 LYS 7 HE3 0.13 -0.17 -0.09 -0.04 2.99 2.82 2gbsA20 SER 8 H 0.05 0.83 0.42 -0.55 8.46 9.22 2gbsA20 SER 8 HA 0.22 0.14 0.92 -0.75 4.49 5.01 2gbsA20 SER 8 HB2 0.41 0.02 0.04 -0.04 3.95 4.37 2gbsA20 SER 8 HB3 0.53 0.01 -0.13 -0.04 3.93 4.30 2gbsA20 GLU 9 H 0.15 0.15 0.20 -0.55 8.60 8.55 2gbsA20 GLU 9 HA 0.05 0.39 0.93 -0.75 4.29 4.90 2gbsA20 GLU 9 HB2 0.07 -0.05 0.19 -0.04 2.09 2.25 2gbsA20 GLU 9 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 2gbsA20 GLU 9 HG2 0.05 0.08 -0.17 -0.04 2.34 2.26 2gbsA20 GLU 9 HG3 0.07 -0.02 0.01 -0.04 2.34 2.37 2gbsA20 PRO 10 HA -0.22 0.27 0.27 -0.51 4.44 4.25 2gbsA20 PRO 10 HB2 -0.23 0.03 -0.04 -0.04 2.28 2.00 2gbsA20 PRO 10 HB3 -0.99 0.01 0.11 -0.04 2.02 1.12 2gbsA20 PRO 10 HG2 -0.15 -0.04 0.07 -0.04 2.03 1.87 2gbsA20 PRO 10 HG3 -0.27 0.13 0.00 -0.04 2.03 1.85 2gbsA20 PRO 10 HD2 -0.08 0.05 0.43 -0.04 3.68 4.04 2gbsA20 PRO 10 HD3 -0.24 0.23 0.39 -0.04 3.65 4.00 2gbsA20 SER 11 H -0.03 0.06 -0.33 -0.55 8.46 7.61 2gbsA20 SER 11 HA -0.01 0.14 0.51 -0.75 4.49 4.37 2gbsA20 SER 11 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 2gbsA20 SER 11 HB3 0.00 0.05 0.06 -0.04 3.93 4.00 2gbsA20 VAL 12 H 0.08 0.15 -0.41 -0.55 8.24 7.51 2gbsA20 VAL 12 HA 0.10 0.17 0.77 -0.75 4.13 4.42 2gbsA20 VAL 12 HB 0.16 -0.00 0.21 -0.04 2.12 2.45 2gbsA20 VAL 12 HG13 0.11 0.01 -0.05 -0.04 0.97 0.99 2gbsA20 VAL 12 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.92 2gbsA20 TRP 13 H 0.30 0.67 0.16 -0.55 7.97 8.55 2gbsA20 TRP 13 HA 0.12 0.14 0.87 -0.75 4.62 5.00 2gbsA20 TRP 13 HB2 0.14 0.01 -0.15 -0.04 3.23 3.19 2gbsA20 TRP 13 HB3 0.28 -0.05 0.01 -0.04 3.23 3.43 2gbsA20 TRP 13 HD1 0.63 -0.06 -0.27 -0.04 7.22 7.48 2gbsA20 TRP 13 HE1 0.24 -0.06 -0.12 -0.04 10.20 10.22 2gbsA20 TRP 13 HE3 0.07 0.09 -0.00 -0.04 7.59 7.71 2gbsA20 TRP 13 HZ2 0.07 0.01 -0.21 -0.04 7.44 7.27 2gbsA20 TRP 13 HZ3 0.04 0.02 -0.02 -0.04 7.13 7.13 2gbsA20 TRP 13 HH2 0.05 0.04 -0.07 -0.04 7.19 7.16 2gbsA20 SER 14 H -0.43 0.13 0.07 -0.55 8.46 7.68 2gbsA20 SER 14 HA 0.24 0.21 0.71 -0.75 4.49 4.89 2gbsA20 SER 14 HB2 0.00 -0.16 0.15 -0.04 3.95 3.91 2gbsA20 SER 14 HB3 -0.05 0.25 0.06 -0.04 3.93 4.14 2gbsA20 TRP 15 H 0.41 0.20 0.15 -0.55 7.97 8.18 2gbsA20 TRP 15 HA -0.38 0.17 0.51 -0.75 4.62 4.17 2gbsA20 TRP 15 HB2 -0.11 0.05 0.03 -0.04 3.23 3.16 2gbsA20 TRP 15 HB3 0.01 -0.01 0.12 -0.04 3.23 3.31 2gbsA20 TRP 15 HD1 -0.05 0.01 -0.08 -0.04 7.22 7.05 2gbsA20 TRP 15 HE1 -0.05 0.07 -0.05 -0.04 10.20 10.13 2gbsA20 TRP 15 HE3 -1.48 0.01 -0.08 -0.04 7.59 6.00 2gbsA20 TRP 15 HZ2 -0.04 0.06 -0.32 -0.04 7.44 7.09 2gbsA20 TRP 15 HZ3 -0.26 0.01 -0.20 -0.04 7.13 6.63 2gbsA20 TRP 15 HH2 -0.03 0.06 -0.08 -0.04 7.19 7.10 2gbsA20 ASP 16 H 0.01 0.09 -0.00 -0.55 8.40 7.95 2gbsA20 ASP 16 HA -0.36 0.14 0.33 -0.75 4.63 3.97 2gbsA20 ASP 16 HB2 -0.12 -0.02 0.05 -0.04 2.71 2.57 2gbsA20 ASP 16 HB3 -0.13 0.09 -0.01 -0.04 2.70 2.61 2gbsA20 GLN 17 H -0.36 0.02 -0.50 -0.55 8.47 7.08 2gbsA20 GLN 17 HA -0.35 0.10 0.29 -0.75 4.36 3.65 2gbsA20 GLN 17 HB2 -0.73 -0.11 0.06 -0.04 2.15 1.33 2gbsA20 GLN 17 HB3 -1.69 0.14 -0.04 -0.04 2.02 0.39 2gbsA20 GLN 17 HG2 -1.44 0.04 0.00 -0.04 2.40 0.96 2gbsA20 GLN 17 HG3 -0.72 0.03 -0.03 -0.04 2.39 1.63 2gbsA20 GLN 17 HE21 -0.33 0.02 0.02 -0.04 6.97 6.64 2gbsA20 GLN 17 HE22 -0.17 0.02 -0.00 -0.04 7.69 7.50 2gbsA20 GLN 18 H -0.38 0.26 -0.44 -0.55 8.47 7.36 2gbsA20 GLN 18 HA 0.19 0.13 0.44 -0.75 4.36 4.37 2gbsA20 GLN 18 HB2 0.30 0.06 0.02 -0.04 2.15 2.49 2gbsA20 GLN 18 HB3 -0.30 0.03 -0.10 -0.04 2.02 1.61 2gbsA20 GLN 18 HG2 0.64 0.02 -0.08 -0.04 2.40 2.93 2gbsA20 GLN 18 HG3 0.31 -0.02 -0.14 -0.04 2.39 2.50 2gbsA20 GLN 18 HE21 0.33 0.03 -0.08 -0.04 6.97 7.20 2gbsA20 GLN 18 HE22 0.12 0.09 -0.08 -0.04 7.69 7.77 2gbsA20 VAL 19 H -0.56 0.33 -0.21 -0.55 8.24 7.25 2gbsA20 VAL 19 HA -0.39 0.08 0.48 -0.75 4.13 3.54 2gbsA20 VAL 19 HB -0.41 0.06 0.13 -0.04 2.12 1.85 2gbsA20 VAL 19 HG13 -0.20 0.01 -0.06 -0.04 0.97 0.68 2gbsA20 VAL 19 HG23 -1.21 0.09 -0.07 -0.04 0.95 -0.28 2gbsA20 ALA 20 H -0.22 0.56 -0.20 -0.55 8.40 7.98 2gbsA20 ALA 20 HA -0.09 0.06 0.48 -0.75 4.34 4.04 2gbsA20 ALA 20 HB3 -0.10 0.03 0.08 -0.04 1.41 1.37 2gbsA20 LYS 21 H -0.08 0.19 -0.82 -0.55 8.42 7.15 2gbsA20 LYS 21 HA 0.01 0.16 0.86 -0.75 4.32 4.60 2gbsA20 LYS 21 HB2 0.12 0.03 0.08 -0.04 1.87 2.06 2gbsA20 LYS 21 HB3 0.09 -0.00 0.17 -0.04 1.79 2.01 2gbsA20 LYS 21 HG2 0.06 0.02 -0.09 -0.04 1.46 1.40 2gbsA20 LYS 21 HG3 0.05 0.18 -0.08 -0.04 1.46 1.57 2gbsA20 LYS 21 HD2 0.20 -0.04 -0.03 -0.04 1.69 1.79 2gbsA20 LYS 21 HD3 0.37 -0.05 -0.05 -0.04 1.68 1.90 2gbsA20 LYS 21 HE2 0.13 0.21 0.03 -0.04 2.99 3.32 2gbsA20 LYS 21 HE3 0.10 -0.03 0.02 -0.04 2.99 3.04 2gbsA20 GLY 22 H -0.07 0.43 -0.40 -0.55 8.43 7.84 2gbsA20 GLY 22 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.77 2gbsA20 GLY 22 HA3 -0.07 0.13 0.38 -0.51 4.01 3.94 2gbsA20 ALA 23 H -0.01 0.05 -0.38 -0.55 8.40 7.51 2gbsA20 ALA 23 HA 0.01 0.20 0.71 -0.75 4.34 4.50 2gbsA20 ALA 23 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 2gbsA20 ALA 24 H 0.02 0.08 -0.24 -0.55 8.40 7.72 2gbsA20 ALA 24 HA 0.03 0.14 0.67 -0.75 4.34 4.42 2gbsA20 ALA 24 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 2gbsA20 GLY 25 H 0.05 0.63 0.19 -0.55 8.43 8.76 2gbsA20 GLY 25 HA2 0.07 0.03 0.42 -0.51 4.01 4.02 2gbsA20 GLY 25 HA3 0.07 0.12 0.64 -0.51 4.01 4.33 2gbsA20 GLU 26 H 0.10 0.76 0.36 -0.55 8.60 9.28 2gbsA20 GLU 26 HA 0.08 0.19 0.90 -0.75 4.29 4.70 2gbsA20 GLU 26 HB2 0.22 0.03 -0.09 -0.04 2.09 2.21 2gbsA20 GLU 26 HB3 0.11 -0.03 0.02 -0.04 1.99 2.04 2gbsA20 GLU 26 HG2 -0.59 -0.04 -0.08 -0.04 2.34 1.59 2gbsA20 GLU 26 HG3 -0.19 0.06 -0.21 -0.04 2.34 1.95 2gbsA20 ALA 27 H 0.01 0.18 0.11 -0.55 8.40 8.15 2gbsA20 ALA 27 HA 0.07 0.17 0.65 -0.75 4.34 4.48 2gbsA20 ALA 27 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 2gbsA20 TRP 28 H 0.18 0.80 0.37 -0.55 7.97 8.77 2gbsA20 TRP 28 HA -0.17 0.09 0.61 -0.75 4.62 4.40 2gbsA20 TRP 28 HB2 -0.08 0.03 0.09 -0.04 3.23 3.22 2gbsA20 TRP 28 HB3 -0.11 -0.07 0.27 -0.04 3.23 3.28 2gbsA20 TRP 28 HD1 -0.11 -0.02 -0.02 -0.04 7.22 7.03 2gbsA20 TRP 28 HE1 -0.07 -0.07 -0.05 -0.04 10.20 9.96 2gbsA20 TRP 28 HE3 -0.19 0.02 -0.15 -0.04 7.59 7.23 2gbsA20 TRP 28 HZ2 -0.03 -0.00 -0.10 -0.04 7.44 7.26 2gbsA20 TRP 28 HZ3 -0.21 -0.01 -0.13 -0.04 7.13 6.74 2gbsA20 TRP 28 HH2 -0.03 -0.01 -0.20 -0.04 7.19 6.90 2gbsA20 THR 29 H -0.28 0.49 0.11 -0.55 8.28 8.05 2gbsA20 THR 29 HA -0.19 0.12 0.80 -0.75 4.39 4.36 2gbsA20 THR 29 HB -0.12 0.03 -0.15 -0.04 4.32 4.04 2gbsA20 THR 29 HG23 -0.14 0.09 -0.04 -0.04 1.22 1.08 2gbsA20 GLY 30 H -0.22 0.08 0.10 -0.55 8.43 7.86 2gbsA20 GLY 30 HA2 -0.25 0.03 0.25 -0.51 4.01 3.52 2gbsA20 GLY 30 HA3 -0.26 0.18 0.57 -0.51 4.01 4.00 2gbsA20 VAL 31 H -0.31 0.04 -0.01 -0.55 8.24 7.41 2gbsA20 VAL 31 HA -0.26 0.09 0.65 -0.75 4.13 3.86 2gbsA20 VAL 31 HB -0.11 -0.05 0.05 -0.04 2.12 1.98 2gbsA20 VAL 31 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.75 2gbsA20 VAL 31 HG23 -0.14 0.01 0.11 -0.04 0.95 0.89 2gbsA20 ARG 32 H -0.21 0.24 0.23 -0.55 8.46 8.17 2gbsA20 ARG 32 HA -0.35 0.18 0.54 -0.75 4.34 3.96 2gbsA20 ARG 32 HB2 -0.09 0.02 0.11 -0.04 1.90 1.91 2gbsA20 ARG 32 HB3 -0.15 0.08 0.09 -0.04 1.80 1.77 2gbsA20 ARG 32 HG2 -0.09 -0.04 0.10 -0.04 1.67 1.60 2gbsA20 ARG 32 HG3 -0.04 -0.03 -0.24 -0.04 1.67 1.32 2gbsA20 ARG 32 HD2 -0.07 0.04 0.04 -0.04 3.22 3.19 2gbsA20 ARG 32 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 2gbsA20 ASN 33 H -0.09 0.01 -0.12 -0.55 8.53 7.79 2gbsA20 ASN 33 HA 0.05 0.17 0.71 -0.75 4.76 4.93 2gbsA20 ASN 33 HB2 -0.01 -0.00 0.23 -0.04 2.88 3.06 2gbsA20 ASN 33 HB3 0.01 -0.15 0.11 -0.04 2.79 2.72 2gbsA20 ASN 33 HD21 0.01 0.20 0.11 -0.04 7.03 7.31 2gbsA20 ASN 33 HD22 0.01 -0.11 0.15 -0.04 7.74 7.75 2gbsA20 HIS 34 H 0.20 0.30 0.23 -0.55 8.41 8.59 2gbsA20 HIS 34 HA 0.22 0.17 0.50 -0.75 4.63 4.77 2gbsA20 HIS 34 HB2 0.11 0.10 0.15 -0.04 3.26 3.59 2gbsA20 HIS 34 HB3 0.06 -0.02 0.09 -0.04 3.20 3.28 2gbsA20 HIS 34 HD2 0.03 -0.03 -0.15 -0.04 6.97 6.77 2gbsA20 HIS 34 HE1 -0.11 0.05 0.03 -0.04 7.75 7.68 2gbsA20 SER 35 H 0.12 0.06 -0.15 -0.55 8.46 7.95 2gbsA20 SER 35 HA 0.12 0.15 0.46 -0.75 4.49 4.47 2gbsA20 SER 35 HB2 -0.07 0.11 -0.01 -0.04 3.95 3.94 2gbsA20 SER 35 HB3 0.04 0.06 0.07 -0.04 3.93 4.06 2gbsA20 ALA 36 H 0.00 0.00 -0.32 -0.55 8.40 7.53 2gbsA20 ALA 36 HA -0.11 0.16 0.50 -0.75 4.34 4.13 2gbsA20 ALA 36 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 2gbsA20 LYS 37 H 0.01 0.42 -0.12 -0.55 8.42 8.17 2gbsA20 LYS 37 HA -0.02 0.08 0.43 -0.75 4.32 4.05 2gbsA20 LYS 37 HB2 0.11 0.01 0.17 -0.04 1.87 2.13 2gbsA20 LYS 37 HB3 -0.17 0.15 0.18 -0.04 1.79 1.92 2gbsA20 LYS 37 HG2 -0.10 0.00 -0.21 -0.04 1.46 1.11 2gbsA20 LYS 37 HG3 -0.00 -0.09 0.09 -0.04 1.46 1.42 2gbsA20 LYS 37 HD2 -0.10 0.03 0.15 -0.04 1.69 1.74 2gbsA20 LYS 37 HD3 -0.42 0.02 0.02 -0.04 1.68 1.27 2gbsA20 LYS 37 HE2 -0.12 -0.01 -0.12 -0.04 2.99 2.70 2gbsA20 LYS 37 HE3 -0.08 -0.14 -0.21 -0.04 2.99 2.52 2gbsA20 LEU 38 H -0.03 0.43 -0.28 -0.55 8.37 7.95 2gbsA20 LEU 38 HA -0.02 0.03 0.32 -0.75 4.35 3.92 2gbsA20 LEU 38 HB2 0.08 0.06 0.15 -0.04 1.64 1.88 2gbsA20 LEU 38 HB3 0.19 0.14 0.14 -0.04 1.64 2.06 2gbsA20 LEU 38 HG 0.04 -0.01 0.07 -0.04 1.64 1.70 2gbsA20 LEU 38 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.99 2gbsA20 LEU 38 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.76 2gbsA20 HIS 39 H 0.13 0.35 -0.44 -0.55 8.41 7.90 2gbsA20 HIS 39 HA -0.15 0.09 0.63 -0.75 4.63 4.44 2gbsA20 HIS 39 HB2 -0.15 0.11 0.13 -0.04 3.26 3.31 2gbsA20 HIS 39 HB3 -0.43 -0.07 -0.10 -0.04 3.20 2.56 2gbsA20 HIS 39 HD2 0.43 -0.10 -0.29 -0.04 6.97 6.97 2gbsA20 HIS 39 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.65 2gbsA20 MET 40 H -0.11 0.47 -0.05 -0.55 8.47 8.23 2gbsA20 MET 40 HA -0.39 0.03 0.40 -0.75 4.52 3.81 2gbsA20 MET 40 HB2 -0.08 0.05 0.13 -0.04 2.15 2.21 2gbsA20 MET 40 HB3 -0.11 -0.04 -0.03 -0.04 2.03 1.81 2gbsA20 MET 40 HG2 -0.12 -0.05 -0.03 -0.04 2.63 2.39 2gbsA20 MET 40 HG3 -0.10 0.13 0.01 -0.04 2.56 2.57 2gbsA20 MET 40 HE3 0.06 0.03 0.11 -0.04 2.10 2.26 2gbsA20 VAL 41 H -0.11 0.58 -0.18 -0.55 8.24 7.98 2gbsA20 VAL 41 HA -0.07 0.05 0.51 -0.75 4.13 3.86 2gbsA20 VAL 41 HB -0.05 0.09 0.01 -0.04 2.12 2.13 2gbsA20 VAL 41 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 2gbsA20 VAL 41 HG23 -0.06 0.07 -0.05 -0.04 0.95 0.87 2gbsA20 ALA 42 H -0.17 0.19 -0.61 -0.55 8.40 7.26 2gbsA20 ALA 42 HA 0.01 0.09 0.49 -0.75 4.34 4.18 2gbsA20 ALA 42 HB3 0.07 0.02 0.07 -0.04 1.41 1.52 2gbsA20 MET 43 H -0.26 0.13 -0.58 -0.55 8.47 7.22 2gbsA20 MET 43 HA 0.04 -0.03 0.52 -0.75 4.52 4.30 2gbsA20 MET 43 HB2 -0.26 0.20 0.13 -0.04 2.15 2.18 2gbsA20 MET 43 HB3 -0.20 -0.04 -0.07 -0.04 2.03 1.68 2gbsA20 MET 43 HG2 -1.61 -0.05 -0.10 -0.04 2.63 0.82 2gbsA20 MET 43 HG3 -1.09 0.30 0.02 -0.04 2.56 1.75 2gbsA20 MET 43 HE3 -0.63 -0.02 -0.21 -0.04 2.10 1.20 2gbsA20 ARG 44 H 0.13 0.10 0.19 -0.55 8.46 8.33 2gbsA20 ARG 44 HA 0.02 0.17 0.87 -0.75 4.34 4.65 2gbsA20 ARG 44 HB2 0.04 0.07 0.00 -0.04 1.90 1.98 2gbsA20 ARG 44 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 2gbsA20 ARG 44 HG2 0.01 -0.08 0.11 -0.04 1.67 1.67 2gbsA20 ARG 44 HG3 0.01 0.01 0.04 -0.04 1.67 1.70 2gbsA20 ARG 44 HD2 -0.00 0.08 -0.02 -0.04 3.22 3.24 2gbsA20 ARG 44 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 2gbsA20 ARG 45 H 0.02 0.10 0.11 -0.55 8.46 8.14 2gbsA20 ARG 45 HA 0.03 0.27 0.44 -0.75 4.34 4.32 2gbsA20 ARG 45 HB2 0.02 -0.08 0.12 -0.04 1.90 1.92 2gbsA20 ARG 45 HB3 0.01 0.00 0.10 -0.04 1.80 1.88 2gbsA20 ARG 45 HG2 0.02 0.03 -0.07 -0.04 1.67 1.62 2gbsA20 ARG 45 HG3 0.03 -0.05 -0.35 -0.04 1.67 1.26 2gbsA20 ARG 45 HD2 0.02 -0.12 -0.00 -0.04 3.22 3.08 2gbsA20 ARG 45 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2gbsA20 GLY 46 H 0.03 0.61 0.34 -0.55 8.43 8.86 2gbsA20 GLY 46 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 2gbsA20 GLY 46 HA3 -0.00 0.19 0.87 -0.51 4.01 4.57 2gbsA20 ASP 47 H 0.04 0.49 0.04 -0.55 8.40 8.42 2gbsA20 ASP 47 HA -0.05 0.02 0.76 -0.75 4.63 4.61 2gbsA20 ASP 47 HB2 0.17 0.05 0.17 -0.04 2.71 3.06 2gbsA20 ASP 47 HB3 0.34 0.08 0.11 -0.04 2.70 3.19 2gbsA20 ARG 48 H -0.04 0.76 0.45 -0.55 8.46 9.08 2gbsA20 ARG 48 HA 0.13 0.22 1.20 -0.75 4.34 5.14 2gbsA20 ARG 48 HB2 -0.23 -0.03 0.06 -0.04 1.90 1.66 2gbsA20 ARG 48 HB3 0.17 -0.02 -0.03 -0.04 1.80 1.88 2gbsA20 ARG 48 HG2 0.09 -0.03 -0.18 -0.04 1.67 1.50 2gbsA20 ARG 48 HG3 -0.00 0.15 -0.35 -0.04 1.67 1.43 2gbsA20 ARG 48 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 2gbsA20 ARG 48 HD3 0.16 -0.06 -0.12 -0.04 3.22 3.16 2gbsA20 ALA 49 H 0.25 0.82 0.40 -0.55 8.40 9.32 2gbsA20 ALA 49 HA 0.41 0.19 1.00 -0.75 4.34 5.19 2gbsA20 ALA 49 HB3 0.20 -0.02 -0.25 -0.04 1.41 1.30 2gbsA20 PHE 50 H 0.31 0.56 0.38 -0.55 8.34 9.04 2gbsA20 PHE 50 HA -0.04 0.21 0.97 -0.75 4.62 5.00 2gbsA20 PHE 50 HB2 -0.01 0.01 0.23 -0.04 3.15 3.34 2gbsA20 PHE 50 HB3 -0.09 -0.00 -0.02 -0.04 3.06 2.90 2gbsA20 PHE 50 HD2 -0.28 0.06 0.03 -0.04 7.28 7.05 2gbsA20 PHE 50 HE2 -0.68 -0.02 -0.09 -0.04 7.38 6.55 2gbsA20 PHE 50 HZ -1.36 0.11 0.02 -0.04 7.32 6.04 2gbsA20 TYR 51 H 0.23 0.79 0.34 -0.55 8.29 9.09 2gbsA20 TYR 51 HA 0.06 0.16 0.81 -0.75 4.56 4.83 2gbsA20 TYR 51 HB2 0.15 0.00 -0.16 -0.04 3.06 3.02 2gbsA20 TYR 51 HB3 -0.27 -0.17 0.18 -0.04 2.98 2.68 2gbsA20 TYR 51 HD2 -0.06 -0.07 -0.17 -0.04 7.15 6.81 2gbsA20 TYR 51 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.60 2gbsA20 TYR 52 H -0.11 0.64 0.36 -0.55 8.29 8.63 2gbsA20 TYR 52 HA -0.16 0.33 1.14 -0.75 4.56 5.12 2gbsA20 TYR 52 HB2 -0.07 -0.06 -0.16 -0.04 3.06 2.73 2gbsA20 TYR 52 HB3 -0.05 0.10 0.03 -0.04 2.98 3.01 2gbsA20 TYR 52 HD2 -0.05 -0.07 -0.37 -0.04 7.15 6.62 2gbsA20 TYR 52 HE2 -0.01 -0.01 -0.26 -0.04 6.85 6.53 2gbsA20 HIS 53 H -0.50 0.77 0.38 -0.55 8.41 8.52 2gbsA20 HIS 53 HA -0.16 0.50 1.10 -0.75 4.63 5.31 2gbsA20 HIS 53 HB2 -0.21 -0.15 0.31 -0.04 3.26 3.17 2gbsA20 HIS 53 HB3 -0.12 0.25 0.25 -0.04 3.20 3.53 2gbsA20 HIS 53 HD2 0.06 0.26 -0.10 -0.04 6.97 7.14 2gbsA20 HIS 53 HE1 0.26 -0.17 0.05 -0.04 7.75 7.84 2gbsA20 SER 54 H 0.07 0.48 0.06 -0.55 8.46 8.52 2gbsA20 SER 54 HA 0.05 0.18 0.74 -0.75 4.49 4.70 2gbsA20 SER 54 HB2 0.23 0.03 -0.13 -0.04 3.95 4.04 2gbsA20 SER 54 HB3 0.11 -0.05 -0.18 -0.04 3.93 3.77 2gbsA20 ASN 55 H 0.07 0.19 0.05 -0.55 8.53 8.30 2gbsA20 ASN 55 HA 0.03 0.06 0.38 -0.75 4.76 4.48 2gbsA20 ASN 55 HB2 0.03 0.01 -0.01 -0.04 2.88 2.87 2gbsA20 ASN 55 HB3 0.01 0.08 0.29 -0.04 2.79 3.13 2gbsA20 ASN 55 HD21 0.01 -0.06 0.06 -0.04 7.03 6.99 2gbsA20 ASN 55 HD22 0.00 0.03 -0.00 -0.04 7.74 7.72 2gbsA20 GLU 56 H -0.02 0.34 0.35 -0.55 8.60 8.73 2gbsA20 GLU 56 HA -0.02 0.16 0.77 -0.75 4.29 4.44 2gbsA20 GLU 56 HB2 -0.03 0.02 0.06 -0.04 2.09 2.10 2gbsA20 GLU 56 HB3 -0.07 -0.05 0.16 -0.04 1.99 1.99 2gbsA20 GLU 56 HG2 -0.06 0.02 -0.21 -0.04 2.34 2.04 2gbsA20 GLU 56 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 2gbsA20 GLY 57 H -0.03 0.20 0.04 -0.55 8.43 8.10 2gbsA20 GLY 57 HA2 -0.03 0.04 0.35 -0.51 4.01 3.85 2gbsA20 GLY 57 HA3 -0.03 0.12 0.52 -0.51 4.01 4.11 2gbsA20 LYS 58 H -0.12 0.44 -0.70 -0.55 8.42 7.49 2gbsA20 LYS 58 HA -0.39 0.35 0.35 -0.75 4.32 3.88 2gbsA20 LYS 58 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 2gbsA20 LYS 58 HB3 0.11 -0.07 0.22 -0.04 1.79 2.01 2gbsA20 LYS 58 HG2 0.04 -0.00 -0.10 -0.04 1.46 1.36 2gbsA20 LYS 58 HG3 -0.00 -0.02 -0.35 -0.04 1.46 1.05 2gbsA20 LYS 58 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2gbsA20 LYS 58 HD3 0.08 -0.00 -0.00 -0.04 1.68 1.71 2gbsA20 LYS 58 HE2 0.02 0.10 0.00 -0.04 2.99 3.07 2gbsA20 LYS 58 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2gbsA20 GLU 59 H -0.46 0.23 0.09 -0.55 8.60 7.91 2gbsA20 GLU 59 HA -0.10 0.27 0.65 -0.75 4.29 4.35 2gbsA20 GLU 59 HB2 -0.10 0.01 -0.28 -0.04 2.09 1.69 2gbsA20 GLU 59 HB3 -0.07 0.11 -0.36 -0.04 1.99 1.63 2gbsA20 GLU 59 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 2gbsA20 GLU 59 HG3 -0.10 -0.03 -0.18 -0.04 2.34 2.00 2gbsA20 ILE 60 H -0.08 0.82 0.23 -0.55 8.25 8.67 2gbsA20 ILE 60 HA -0.11 0.34 1.11 -0.75 4.18 4.76 2gbsA20 ILE 60 HB -0.32 -0.02 0.27 -0.04 1.89 1.79 2gbsA20 ILE 60 HG12 0.11 -0.01 -0.12 -0.04 1.49 1.43 2gbsA20 ILE 60 HG13 0.14 0.10 -0.03 -0.04 1.21 1.37 2gbsA20 ILE 60 HG23 -0.60 -0.01 -0.08 -0.04 0.93 0.20 2gbsA20 ILE 60 HD13 -0.38 -0.01 -0.04 -0.04 0.88 0.40 2gbsA20 VAL 61 H -0.25 0.55 0.31 -0.55 8.24 8.29 2gbsA20 VAL 61 HA -0.33 0.23 0.96 -0.75 4.13 4.24 2gbsA20 VAL 61 HB -0.57 0.02 0.12 -0.04 2.12 1.65 2gbsA20 VAL 61 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 2gbsA20 VAL 61 HG23 -0.46 0.01 -0.06 -0.04 0.95 0.40 2gbsA20 GLY 62 H -0.38 0.21 0.29 -0.55 8.43 8.01 2gbsA20 GLY 62 HA2 -0.64 0.21 0.98 -0.51 4.01 4.06 2gbsA20 GLY 62 HA3 -2.00 0.00 0.27 -0.51 4.01 1.78 2gbsA20 ILE 63 H 0.17 0.54 0.33 -0.55 8.25 8.73 2gbsA20 ILE 63 HA 0.22 0.24 1.08 -0.75 4.18 4.97 2gbsA20 ILE 63 HB 0.21 -0.07 0.21 -0.04 1.89 2.20 2gbsA20 ILE 63 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.33 2gbsA20 ILE 63 HG13 0.06 -0.09 -0.44 -0.04 1.21 0.70 2gbsA20 ILE 63 HG23 0.43 0.02 -0.13 -0.04 0.93 1.21 2gbsA20 ILE 63 HD13 0.15 0.01 -0.12 -0.04 0.88 0.88 2gbsA20 ALA 64 H 0.27 0.67 0.28 -0.55 8.40 9.07 2gbsA20 ALA 64 HA 0.21 0.31 1.03 -0.75 4.34 5.14 2gbsA20 ALA 64 HB3 0.20 -0.03 -0.19 -0.04 1.41 1.35 2gbsA20 GLU 65 H 0.12 0.57 0.33 -0.55 8.60 9.08 2gbsA20 GLU 65 HA 0.10 0.27 1.08 -0.75 4.29 4.98 2gbsA20 GLU 65 HB2 0.09 -0.03 -0.01 -0.04 2.09 2.10 2gbsA20 GLU 65 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 2gbsA20 GLU 65 HG2 0.05 -0.05 -0.29 -0.04 2.34 2.01 2gbsA20 GLU 65 HG3 0.05 0.20 -0.22 -0.04 2.34 2.32 2gbsA20 ILE 66 H 0.06 0.86 0.26 -0.55 8.25 8.88 2gbsA20 ILE 66 HA 0.02 0.19 0.67 -0.75 4.18 4.31 2gbsA20 ILE 66 HB 0.03 0.00 0.23 -0.04 1.89 2.11 2gbsA20 ILE 66 HG12 0.07 0.15 -0.10 -0.04 1.49 1.57 2gbsA20 ILE 66 HG13 -0.03 -0.03 -0.10 -0.04 1.21 1.01 2gbsA20 ILE 66 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 2gbsA20 ILE 66 HD13 -0.08 -0.02 -0.22 -0.04 0.88 0.52 2gbsA20 ILE 67 H 0.05 0.59 0.37 -0.55 8.25 8.72 2gbsA20 ILE 67 HA 0.04 0.07 0.48 -0.75 4.18 4.01 2gbsA20 ILE 67 HB 0.04 0.01 0.08 -0.04 1.89 1.97 2gbsA20 ILE 67 HG12 0.06 0.06 -0.22 -0.04 1.49 1.34 2gbsA20 ILE 67 HG13 0.06 -0.01 -0.29 -0.04 1.21 0.92 2gbsA20 ILE 67 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 2gbsA20 ILE 67 HD13 0.05 -0.00 -0.21 -0.04 0.88 0.68 2gbsA20 ARG 68 H 0.06 0.24 -0.19 -0.55 8.46 8.02 2gbsA20 ARG 68 HA 0.06 0.09 0.61 -0.75 4.34 4.35 2gbsA20 ARG 68 HB2 0.08 0.11 -0.18 -0.04 1.90 1.88 2gbsA20 ARG 68 HB3 0.17 -0.17 0.07 -0.04 1.80 1.83 2gbsA20 ARG 68 HG2 0.36 0.11 -0.10 -0.04 1.67 2.00 2gbsA20 ARG 68 HG3 0.07 -0.04 0.08 -0.04 1.67 1.74 2gbsA20 ARG 68 HD2 -0.18 -0.01 -0.04 -0.04 3.22 2.96 2gbsA20 ARG 68 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.20 2gbsA20 GLU 69 H 0.08 0.10 0.07 -0.55 8.60 8.31 2gbsA20 GLU 69 HA 0.03 0.13 0.23 -0.75 4.29 3.92 2gbsA20 GLU 69 HB2 0.06 0.02 0.03 -0.04 2.09 2.16 2gbsA20 GLU 69 HB3 0.03 0.06 0.16 -0.04 1.99 2.20 2gbsA20 GLU 69 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 2gbsA20 GLU 69 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 2gbsA20 ALA 70 H 0.00 0.20 0.13 -0.55 8.40 8.19 2gbsA20 ALA 70 HA -0.09 0.24 0.27 -0.75 4.34 4.01 2gbsA20 ALA 70 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.34 2gbsA20 TYR 71 H -0.32 0.68 0.41 -0.55 8.29 8.50 2gbsA20 TYR 71 HA -0.00 0.16 0.73 -0.75 4.56 4.69 2gbsA20 TYR 71 HB2 0.00 -0.00 0.08 -0.04 3.06 3.10 2gbsA20 TYR 71 HB3 0.00 0.01 -0.07 -0.04 2.98 2.88 2gbsA20 TYR 71 HD2 0.00 0.24 -0.15 -0.04 7.15 7.20 2gbsA20 TYR 71 HE2 0.01 -0.07 -0.12 -0.04 6.85 6.63 2gbsA20 PRO 72 HA 0.02 0.26 0.62 -0.51 4.44 4.82 2gbsA20 PRO 72 HB2 0.09 -0.05 0.11 -0.04 2.28 2.39 2gbsA20 PRO 72 HB3 0.04 0.21 0.31 -0.04 2.02 2.55 2gbsA20 PRO 72 HG2 0.06 0.00 0.13 -0.04 2.03 2.18 2gbsA20 PRO 72 HG3 0.04 0.05 0.16 -0.04 2.03 2.23 2gbsA20 PRO 72 HD2 0.16 0.09 0.21 -0.04 3.68 4.09 2gbsA20 PRO 72 HD3 0.08 0.15 0.20 -0.04 3.65 4.04 2gbsA20 ASP 73 H 0.02 0.31 0.08 -0.55 8.40 8.25 2gbsA20 ASP 73 HA -0.08 0.11 0.34 -0.75 4.63 4.25 2gbsA20 ASP 73 HB2 0.03 0.18 0.08 -0.04 2.71 2.95 2gbsA20 ASP 73 HB3 -0.04 -0.23 0.02 -0.04 2.70 2.41 2gbsA20 PRO 74 HA 0.06 0.16 0.39 -0.51 4.44 4.53 2gbsA20 PRO 74 HB2 0.03 0.04 -0.03 -0.04 2.28 2.27 2gbsA20 PRO 74 HB3 0.08 0.08 0.07 -0.04 2.02 2.21 2gbsA20 PRO 74 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.94 2gbsA20 PRO 74 HG3 0.04 0.08 0.01 -0.04 2.03 2.11 2gbsA20 PRO 74 HD2 -0.06 -0.06 0.17 -0.04 3.68 3.69 2gbsA20 PRO 74 HD3 0.02 0.28 0.09 -0.04 3.65 4.00 2gbsA20 THR 75 H -0.02 -0.04 -0.43 -0.55 8.28 7.25 2gbsA20 THR 75 HA -0.01 0.21 0.72 -0.75 4.39 4.55 2gbsA20 THR 75 HB -0.04 0.04 -0.01 -0.04 4.32 4.27 2gbsA20 THR 75 HG23 -0.07 -0.02 -0.02 -0.04 1.22 1.07 2gbsA20 ASP 76 H 0.01 0.00 -0.32 -0.55 8.40 7.55 2gbsA20 ASP 76 HA 0.03 0.20 0.88 -0.75 4.63 4.98 2gbsA20 ASP 76 HB2 0.10 -0.03 0.07 -0.04 2.71 2.81 2gbsA20 ASP 76 HB3 0.10 -0.12 0.07 -0.04 2.70 2.70 2gbsA20 ALA 77 H 0.03 0.23 -0.02 -0.55 8.40 8.09 2gbsA20 ALA 77 HA 0.04 0.19 0.44 -0.75 4.34 4.25 2gbsA20 ALA 77 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2gbsA20 SER 78 H 0.02 0.11 -0.04 -0.55 8.46 8.00 2gbsA20 SER 78 HA 0.00 0.25 0.87 -0.75 4.49 4.86 2gbsA20 SER 78 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 2gbsA20 SER 78 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 2gbsA20 GLY 79 H 0.04 0.20 -0.75 -0.55 8.43 7.37 2gbsA20 GLY 79 HA2 0.04 0.17 0.47 -0.51 4.01 4.18 2gbsA20 GLY 79 HA3 0.11 -0.01 0.24 -0.51 4.01 3.83 2gbsA20 LYS 80 H -0.03 0.07 -0.59 -0.55 8.42 7.32 2gbsA20 LYS 80 HA -0.13 0.04 0.19 -0.75 4.32 3.67 2gbsA20 LYS 80 HB2 -0.13 0.01 -0.29 -0.04 1.87 1.42 2gbsA20 LYS 80 HB3 -0.37 0.17 0.11 -0.04 1.79 1.66 2gbsA20 LYS 80 HG2 -0.25 -0.02 0.14 -0.04 1.46 1.29 2gbsA20 LYS 80 HG3 -0.12 -0.00 0.03 -0.04 1.46 1.32 2gbsA20 LYS 80 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 2gbsA20 LYS 80 HD3 -0.13 -0.00 0.02 -0.04 1.68 1.52 2gbsA20 LYS 80 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2gbsA20 LYS 80 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 2gbsA20 PHE 81 H 0.02 0.12 -0.12 -0.55 8.34 7.82 2gbsA20 PHE 81 HA -0.08 0.19 0.77 -0.75 4.62 4.76 2gbsA20 PHE 81 HB2 -0.05 -0.07 -0.07 -0.04 3.15 2.92 2gbsA20 PHE 81 HB3 -0.08 -0.05 0.05 -0.04 3.06 2.94 2gbsA20 PHE 81 HD2 -0.06 -0.08 -0.05 -0.04 7.28 7.04 2gbsA20 PHE 81 HE2 -0.01 -0.09 -0.09 -0.04 7.38 7.14 2gbsA20 PHE 81 HZ 0.04 -0.05 -0.02 -0.04 7.32 7.24 2gbsA20 VAL 82 H 0.11 0.24 0.17 -0.55 8.24 8.21 2gbsA20 VAL 82 HA -0.04 0.09 0.65 -0.75 4.13 4.07 2gbsA20 VAL 82 HB -0.06 0.06 -0.30 -0.04 2.12 1.77 2gbsA20 VAL 82 HG13 -0.01 0.00 -0.38 -0.04 0.97 0.54 2gbsA20 VAL 82 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 2gbsA20 CYS 83 H -0.28 0.88 0.21 -0.55 8.50 8.76 2gbsA20 CYS 83 HA -0.10 0.20 0.97 -0.75 4.58 4.89 2gbsA20 CYS 83 HB2 -0.17 0.08 -0.23 -0.04 2.97 2.61 2gbsA20 CYS 83 HB3 -0.16 -0.23 -0.05 -0.04 2.97 2.48 2gbsA20 VAL 84 H -0.02 0.27 0.19 -0.55 8.24 8.14 2gbsA20 VAL 84 HA -0.09 0.36 0.72 -0.75 4.13 4.37 2gbsA20 VAL 84 HB -0.02 0.16 0.04 -0.04 2.12 2.26 2gbsA20 VAL 84 HG13 -0.08 -0.01 -0.33 -0.04 0.97 0.50 2gbsA20 VAL 84 HG23 -0.04 -0.04 -0.11 -0.04 0.95 0.72 2gbsA20 ASP 85 H 0.08 0.48 0.20 -0.55 8.40 8.61 2gbsA20 ASP 85 HA 0.09 0.21 1.11 -0.75 4.63 5.29 2gbsA20 ASP 85 HB2 0.12 -0.03 0.03 -0.04 2.71 2.78 2gbsA20 ASP 85 HB3 0.09 0.07 -0.14 -0.04 2.70 2.68 2gbsA20 ILE 86 H 0.09 0.70 0.38 -0.55 8.25 8.87 2gbsA20 ILE 86 HA 0.05 0.45 1.09 -0.75 4.18 5.02 2gbsA20 ILE 86 HB 0.05 -0.05 -0.15 -0.04 1.89 1.70 2gbsA20 ILE 86 HG12 0.09 0.08 0.03 -0.04 1.49 1.65 2gbsA20 ILE 86 HG13 0.11 -0.05 -0.15 -0.04 1.21 1.08 2gbsA20 ILE 86 HG23 -0.07 0.00 -0.37 -0.04 0.93 0.45 2gbsA20 ILE 86 HD13 -0.15 -0.01 -0.18 -0.04 0.88 0.49 2gbsA20 LYS 87 H 0.08 0.43 0.31 -0.55 8.42 8.69 2gbsA20 LYS 87 HA 0.08 0.09 0.74 -0.75 4.32 4.47 2gbsA20 LYS 87 HB2 0.04 0.20 0.06 -0.04 1.87 2.13 2gbsA20 LYS 87 HB3 0.06 -0.01 -0.16 -0.04 1.79 1.63 2gbsA20 LYS 87 HG2 0.06 -0.08 0.01 -0.04 1.46 1.41 2gbsA20 LYS 87 HG3 0.06 -0.01 -0.23 -0.04 1.46 1.24 2gbsA20 LYS 87 HD2 0.03 0.35 -0.01 -0.04 1.69 2.02 2gbsA20 LYS 87 HD3 0.04 -0.00 -0.18 -0.04 1.68 1.50 2gbsA20 LYS 87 HE2 0.04 -0.07 -0.06 -0.04 2.99 2.86 2gbsA20 LYS 87 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 2gbsA20 ALA 88 H -0.00 0.17 0.04 -0.55 8.40 8.06 2gbsA20 ALA 88 HA 0.22 0.08 0.53 -0.75 4.34 4.41 2gbsA20 ALA 88 HB3 -0.32 -0.01 -0.06 -0.04 1.41 0.98 2gbsA20 ASP 89 H 0.24 0.70 0.51 -0.55 8.40 9.30 2gbsA20 ASP 89 HA 0.10 0.14 0.71 -0.75 4.63 4.83 2gbsA20 ASP 89 HB2 0.14 -0.02 0.07 -0.04 2.71 2.86 2gbsA20 ASP 89 HB3 0.19 -0.06 0.17 -0.04 2.70 2.96 2gbsA20 LYS 90 H 0.25 0.19 0.27 -0.55 8.42 8.58 2gbsA20 LYS 90 HA 0.20 0.18 0.59 -0.75 4.32 4.53 2gbsA20 LYS 90 HB2 0.11 0.09 0.12 -0.04 1.87 2.14 2gbsA20 LYS 90 HB3 0.12 0.04 -0.19 -0.04 1.79 1.71 2gbsA20 LYS 90 HG2 0.14 -0.11 -0.05 -0.04 1.46 1.40 2gbsA20 LYS 90 HG3 0.10 0.03 -0.34 -0.04 1.46 1.21 2gbsA20 LYS 90 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.60 2gbsA20 LYS 90 HD3 0.07 0.05 -0.04 -0.04 1.68 1.73 2gbsA20 LYS 90 HE2 0.13 -0.05 -0.07 -0.04 2.99 2.96 2gbsA20 LYS 90 HE3 0.09 -0.00 -0.05 -0.04 2.99 2.98 2gbsA20 PRO 91 HA -0.17 0.08 0.97 -0.51 4.44 4.80 2gbsA20 PRO 91 HB2 0.06 0.16 0.04 -0.04 2.28 2.50 2gbsA20 PRO 91 HB3 0.65 -0.07 0.10 -0.04 2.02 2.66 2gbsA20 PRO 91 HG2 0.13 0.07 -0.05 -0.04 2.03 2.14 2gbsA20 PRO 91 HG3 0.28 0.01 0.02 -0.04 2.03 2.29 2gbsA20 PRO 91 HD2 0.14 0.12 0.21 -0.04 3.68 4.11 2gbsA20 PRO 91 HD3 0.25 0.14 0.12 -0.04 3.65 4.12 2gbsA20 LEU 92 H -0.28 0.63 0.12 -0.55 8.37 8.29 2gbsA20 LEU 92 HA -0.08 0.12 0.76 -0.75 4.35 4.39 2gbsA20 LEU 92 HB2 -0.22 -0.02 -0.00 -0.04 1.64 1.36 2gbsA20 LEU 92 HB3 -0.15 0.09 0.03 -0.04 1.64 1.56 2gbsA20 LEU 92 HG -0.23 -0.13 -0.42 -0.04 1.64 0.81 2gbsA20 LEU 92 HD13 -0.36 0.07 -0.14 -0.04 0.93 0.46 2gbsA20 LEU 92 HD23 -0.11 0.02 -0.17 -0.04 0.89 0.60 2gbsA20 LYS 93 H -0.04 0.17 0.10 -0.55 8.42 8.10 2gbsA20 LYS 93 HA -0.02 -0.00 0.34 -0.75 4.32 3.89 2gbsA20 LYS 93 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2gbsA20 LYS 93 HB3 -0.03 0.29 0.12 -0.04 1.79 2.13 2gbsA20 LYS 93 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 2gbsA20 LYS 93 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 2gbsA20 LYS 93 HD2 -0.01 0.15 0.04 -0.04 1.69 1.82 2gbsA20 LYS 93 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.57 2gbsA20 LYS 93 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2gbsA20 LYS 93 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 2gbsA20 THR 94 H -0.07 0.16 -0.19 -0.55 8.28 7.63 2gbsA20 THR 94 HA -0.05 0.16 0.82 -0.75 4.39 4.56 2gbsA20 THR 94 HB -0.06 -0.04 0.03 -0.04 4.32 4.21 2gbsA20 THR 94 HG23 -0.05 0.00 -0.05 -0.04 1.22 1.09 2gbsA20 PRO 95 HA -0.15 0.15 0.47 -0.51 4.44 4.41 2gbsA20 PRO 95 HB2 -0.07 -0.06 -0.09 -0.04 2.28 2.02 2gbsA20 PRO 95 HB3 -0.09 -0.01 0.02 -0.04 2.02 1.90 2gbsA20 PRO 95 HG2 -0.05 -0.01 0.12 -0.04 2.03 2.05 2gbsA20 PRO 95 HG3 -0.04 0.02 0.07 -0.04 2.03 2.03 2gbsA20 PRO 95 HD2 -0.05 0.12 0.23 -0.04 3.68 3.93 2gbsA20 PRO 95 HD3 -0.06 0.20 0.06 -0.04 3.65 3.81 2gbsA20 VAL 96 H -0.17 0.67 0.32 -0.55 8.24 8.51 2gbsA20 VAL 96 HA -0.10 0.16 0.77 -0.75 4.13 4.21 2gbsA20 VAL 96 HB -0.23 -0.09 0.31 -0.04 2.12 2.07 2gbsA20 VAL 96 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.69 2gbsA20 VAL 96 HG23 -0.21 0.07 -0.03 -0.04 0.95 0.74 2gbsA20 THR 97 H -0.05 0.27 0.17 -0.55 8.28 8.12 2gbsA20 THR 97 HA -0.01 0.41 0.82 -0.75 4.39 4.84 2gbsA20 THR 97 HB -0.01 -0.02 0.19 -0.04 4.32 4.44 2gbsA20 THR 97 HG23 -0.04 0.06 -0.07 -0.04 1.22 1.14 2gbsA20 LEU 98 H 0.08 0.74 0.41 -0.55 8.37 9.05 2gbsA20 LEU 98 HA 0.06 0.06 0.43 -0.75 4.35 4.15 2gbsA20 LEU 98 HB2 0.20 0.07 0.15 -0.04 1.64 2.02 2gbsA20 LEU 98 HB3 0.07 -0.02 0.10 -0.04 1.64 1.75 2gbsA20 LEU 98 HG 0.03 -0.03 -0.08 -0.04 1.64 1.53 2gbsA20 LEU 98 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2gbsA20 LEU 98 HD23 0.07 0.02 -0.03 -0.04 0.89 0.90 2gbsA20 ALA 99 H 0.01 0.12 -0.26 -0.55 8.40 7.72 2gbsA20 ALA 99 HA 0.00 0.13 0.45 -0.75 4.34 4.18 2gbsA20 ALA 99 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2gbsA20 ALA 100 H -0.01 0.13 -0.30 -0.55 8.40 7.68 2gbsA20 ALA 100 HA -0.02 0.13 0.57 -0.75 4.34 4.26 2gbsA20 ALA 100 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2gbsA20 VAL 101 H -0.02 0.51 -0.12 -0.55 8.24 8.06 2gbsA20 VAL 101 HA -0.04 0.03 0.46 -0.75 4.13 3.82 2gbsA20 VAL 101 HB -0.01 0.11 0.08 -0.04 2.12 2.25 2gbsA20 VAL 101 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 2gbsA20 VAL 101 HG23 -0.04 0.07 -0.14 -0.04 0.95 0.80 2gbsA20 LYS 102 H -0.01 0.51 -0.29 -0.55 8.42 8.08 2gbsA20 LYS 102 HA -0.01 0.07 0.37 -0.75 4.32 4.00 2gbsA20 LYS 102 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 2gbsA20 LYS 102 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 2gbsA20 LYS 102 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2gbsA20 LYS 102 HG3 -0.00 0.17 0.04 -0.04 1.46 1.63 2gbsA20 LYS 102 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.51 2gbsA20 LYS 102 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2gbsA20 LYS 102 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2gbsA20 LYS 102 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.85 2gbsA20 ALA 103 H -0.01 0.11 -0.87 -0.55 8.40 7.08 2gbsA20 ALA 103 HA -0.01 0.07 0.57 -0.75 4.34 4.22 2gbsA20 ALA 103 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2gbsA20 GLU 104 H -0.02 0.29 -0.47 -0.55 8.60 7.86 2gbsA20 GLU 104 HA -0.01 0.20 0.89 -0.75 4.29 4.61 2gbsA20 GLU 104 HB2 -0.02 0.08 0.03 -0.04 2.09 2.14 2gbsA20 GLU 104 HB3 -0.03 0.09 0.22 -0.04 1.99 2.23 2gbsA20 GLU 104 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 2gbsA20 GLU 104 HG3 -0.01 -0.37 -0.08 -0.04 2.34 1.83 2gbsA20 PRO 105 HA -0.01 0.15 0.26 -0.51 4.44 4.33 2gbsA20 PRO 105 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.19 2gbsA20 PRO 105 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2gbsA20 PRO 105 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2gbsA20 PRO 105 HG3 -0.00 0.12 0.02 -0.04 2.03 2.13 2gbsA20 PRO 105 HD2 -0.00 0.01 0.20 -0.04 3.68 3.84 2gbsA20 PRO 105 HD3 -0.01 0.55 0.26 -0.04 3.65 4.42 2gbsA20 ARG 106 H -0.01 0.13 -0.45 -0.55 8.46 7.59 2gbsA20 ARG 106 HA 0.00 0.14 0.55 -0.75 4.34 4.28 2gbsA20 ARG 106 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 2gbsA20 ARG 106 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.76 2gbsA20 ARG 106 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 2gbsA20 ARG 106 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 2gbsA20 ARG 106 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2gbsA20 ARG 106 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2gbsA20 LEU 107 H -0.01 0.51 -0.23 -0.55 8.37 8.09 2gbsA20 LEU 107 HA 0.00 0.03 0.58 -0.75 4.35 4.20 2gbsA20 LEU 107 HB2 -0.02 0.41 0.18 -0.04 1.64 2.17 2gbsA20 LEU 107 HB3 -0.02 -0.09 0.17 -0.04 1.64 1.65 2gbsA20 LEU 107 HG -0.02 -0.06 -0.03 -0.04 1.64 1.49 2gbsA20 LEU 107 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 2gbsA20 LEU 107 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2gbsA20 ALA 108 H -0.01 0.24 -0.68 -0.55 8.40 7.40 2gbsA20 ALA 108 HA -0.01 0.12 0.42 -0.75 4.34 4.11 2gbsA20 ALA 108 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2gbsA20 ASP 109 H 0.00 0.17 -0.44 -0.55 8.40 7.58 2gbsA20 ASP 109 HA -0.00 0.20 0.66 -0.75 4.63 4.74 2gbsA20 ASP 109 HB2 0.00 0.02 -0.00 -0.04 2.71 2.69 2gbsA20 ASP 109 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2gbsA20 MET 110 H 0.01 0.22 -0.50 -0.55 8.47 7.64 2gbsA20 MET 110 HA 0.05 0.03 0.50 -0.75 4.52 4.34 2gbsA20 MET 110 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 2gbsA20 MET 110 HB3 -0.00 0.38 0.15 -0.04 2.03 2.51 2gbsA20 MET 110 HG2 0.01 -0.28 -0.21 -0.04 2.63 2.11 2gbsA20 MET 110 HG3 0.05 -0.00 0.08 -0.04 2.56 2.65 2gbsA20 MET 110 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 2gbsA20 ALA 111 H 0.10 0.18 0.19 -0.55 8.40 8.33 2gbsA20 ALA 111 HA 0.24 0.10 0.37 -0.75 4.34 4.30 2gbsA20 ALA 111 HB3 0.22 0.03 0.11 -0.04 1.41 1.73 2gbsA20 LEU 112 H 0.04 0.05 -0.20 -0.55 8.37 7.72 2gbsA20 LEU 112 HA -0.05 0.19 0.29 -0.75 4.35 4.03 2gbsA20 LEU 112 HB2 -0.11 -0.04 -0.00 -0.04 1.64 1.45 2gbsA20 LEU 112 HB3 -0.10 0.00 -0.10 -0.04 1.64 1.41 2gbsA20 LEU 112 HG -0.30 0.05 -0.18 -0.04 1.64 1.17 2gbsA20 LEU 112 HD13 -0.82 0.01 -0.09 -0.04 0.93 -0.01 2gbsA20 LEU 112 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.35 2gbsA20 MET 113 H -0.01 0.24 -0.60 -0.55 8.47 7.54 2gbsA20 MET 113 HA -0.03 0.02 0.28 -0.75 4.52 4.03 2gbsA20 MET 113 HB2 -0.02 -0.00 0.02 -0.04 2.15 2.10 2gbsA20 MET 113 HB3 -0.03 0.22 -0.05 -0.04 2.03 2.13 2gbsA20 MET 113 HG2 -0.02 0.02 0.06 -0.04 2.63 2.65 2gbsA20 MET 113 HG3 -0.03 -0.02 -0.12 -0.04 2.56 2.35 2gbsA20 MET 113 HE3 -0.02 -0.02 -0.26 -0.04 2.10 1.76 2gbsA20 LYS 114 H -0.04 0.22 -0.31 -0.55 8.42 7.73 2gbsA20 LYS 114 HA -0.13 0.13 0.61 -0.75 4.32 4.18 2gbsA20 LYS 114 HB2 -0.42 -0.01 0.11 -0.04 1.87 1.51 2gbsA20 LYS 114 HB3 -0.45 -0.08 -0.01 -0.04 1.79 1.21 2gbsA20 LYS 114 HG2 -0.12 0.00 -0.07 -0.04 1.46 1.23 2gbsA20 LYS 114 HG3 -0.09 0.13 -0.12 -0.04 1.46 1.34 2gbsA20 LYS 114 HD2 -0.10 0.00 -0.07 -0.04 1.69 1.47 2gbsA20 LYS 114 HD3 -0.21 -0.07 -0.03 -0.04 1.68 1.34 2gbsA20 LYS 114 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2gbsA20 LYS 114 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2gbsA20 TYR 115 H 0.03 0.85 0.11 -0.55 8.29 8.73 2gbsA20 TYR 115 HA 0.01 0.01 0.56 -0.75 4.56 4.38 2gbsA20 TYR 115 HB2 0.01 0.13 0.10 -0.04 3.06 3.26 2gbsA20 TYR 115 HB3 0.01 -0.24 0.03 -0.04 2.98 2.74 2gbsA20 TYR 115 HD2 0.02 -0.03 0.05 -0.04 7.15 7.16 2gbsA20 TYR 115 HE2 0.04 0.00 -0.00 -0.04 6.85 6.85 2gbsA20 SER 116 H 0.06 0.28 0.20 -0.55 8.46 8.45 2gbsA20 SER 116 HA 0.06 0.22 0.59 -0.75 4.49 4.61 2gbsA20 SER 116 HB2 0.05 -0.06 0.07 -0.04 3.95 3.97 2gbsA20 SER 116 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 2gbsA20 ARG 117 H 0.10 0.04 -0.03 -0.55 8.46 8.02 2gbsA20 ARG 117 HA 0.05 0.11 0.35 -0.75 4.34 4.10 2gbsA20 ARG 117 HB2 0.09 -0.02 0.03 -0.04 1.90 1.97 2gbsA20 ARG 117 HB3 0.05 -0.01 0.03 -0.04 1.80 1.82 2gbsA20 ARG 117 HG2 0.06 -0.05 0.04 -0.04 1.67 1.68 2gbsA20 ARG 117 HG3 0.06 0.03 0.03 -0.04 1.67 1.75 2gbsA20 ARG 117 HD2 0.04 0.03 -0.01 -0.04 3.22 3.23 2gbsA20 ARG 117 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 2gbsA20 LEU 118 H 0.12 0.02 -0.44 -0.55 8.37 7.52 2gbsA20 LEU 118 HA -0.02 -0.05 0.40 -0.75 4.35 3.93 2gbsA20 LEU 118 HB2 -0.13 -0.06 -0.03 -0.04 1.64 1.38 2gbsA20 LEU 118 HB3 0.02 0.10 -0.03 -0.04 1.64 1.69 2gbsA20 LEU 118 HG -0.11 0.02 -0.69 -0.04 1.64 0.82 2gbsA20 LEU 118 HD13 -0.25 0.02 -0.08 -0.04 0.93 0.58 2gbsA20 LEU 118 HD23 -0.36 0.01 -0.09 -0.04 0.89 0.41 2gbsA20 SER 119 H 0.01 0.04 0.17 -0.55 8.46 8.14 2gbsA20 SER 119 HA 0.08 0.23 0.75 -0.75 4.49 4.79 2gbsA20 SER 119 HB2 0.10 0.10 0.12 -0.04 3.95 4.23 2gbsA20 SER 119 HB3 0.11 -0.12 0.23 -0.04 3.93 4.11 2gbsA20 VAL 120 H 0.00 -0.04 0.11 -0.55 8.24 7.76 2gbsA20 VAL 120 HA 0.03 0.41 0.81 -0.75 4.13 4.63 2gbsA20 VAL 120 HB -0.08 -0.14 0.26 -0.04 2.12 2.12 2gbsA20 VAL 120 HG13 -0.08 0.03 -0.10 -0.04 0.97 0.79 2gbsA20 VAL 120 HG23 0.15 -0.01 0.04 -0.04 0.95 1.08 2gbsA20 GLN 121 H 0.12 0.65 0.37 -0.55 8.47 9.07 2gbsA20 GLN 121 HA 0.08 0.18 0.84 -0.75 4.36 4.71 2gbsA20 GLN 121 HB2 0.12 0.01 0.05 -0.04 2.15 2.30 2gbsA20 GLN 121 HB3 0.02 -0.00 -0.28 -0.04 2.02 1.71 2gbsA20 GLN 121 HG2 0.08 0.24 -0.05 -0.04 2.40 2.64 2gbsA20 GLN 121 HG3 0.14 -0.06 -0.21 -0.04 2.39 2.22 2gbsA20 GLN 121 HE21 0.01 0.21 -0.20 -0.04 6.97 6.95 2gbsA20 GLN 121 HE22 -0.03 -0.02 -0.14 -0.04 7.69 7.46 2gbsA20 PRO 122 HA 0.11 0.21 0.86 -0.51 4.44 5.11 2gbsA20 PRO 122 HB2 -0.13 0.01 0.00 -0.04 2.28 2.13 2gbsA20 PRO 122 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2gbsA20 PRO 122 HG2 0.10 -0.02 0.07 -0.04 2.03 2.15 2gbsA20 PRO 122 HG3 0.19 0.07 0.07 -0.04 2.03 2.32 2gbsA20 PRO 122 HD2 0.18 0.02 0.24 -0.04 3.68 4.08 2gbsA20 PRO 122 HD3 0.42 0.16 0.23 -0.04 3.65 4.41 2gbsA20 VAL 123 H -0.19 0.83 0.26 -0.55 8.24 8.59 2gbsA20 VAL 123 HA 0.10 0.04 0.82 -0.75 4.13 4.33 2gbsA20 VAL 123 HB 0.27 0.01 -0.18 -0.04 2.12 2.17 2gbsA20 VAL 123 HG13 0.33 0.03 -0.13 -0.04 0.97 1.16 2gbsA20 VAL 123 HG23 0.27 -0.01 -0.41 -0.04 0.95 0.75 2gbsA20 THR 124 H 0.08 0.08 0.12 -0.55 8.28 8.01 2gbsA20 THR 124 HA -0.01 0.28 0.77 -0.75 4.39 4.68 2gbsA20 THR 124 HB 0.02 -0.06 0.20 -0.04 4.32 4.44 2gbsA20 THR 124 HG23 -0.02 0.05 0.01 -0.04 1.22 1.23 2gbsA20 ALA 125 H 0.06 0.22 0.19 -0.55 8.40 8.33 2gbsA20 ALA 125 HA 0.27 0.15 0.36 -0.75 4.34 4.37 2gbsA20 ALA 125 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 2gbsA20 GLU 126 H 0.07 0.10 -0.07 -0.55 8.60 8.15 2gbsA20 GLU 126 HA 0.07 0.13 0.34 -0.75 4.29 4.07 2gbsA20 GLU 126 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 2gbsA20 GLU 126 HB3 0.04 0.07 -0.00 -0.04 1.99 2.06 2gbsA20 GLU 126 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 2gbsA20 GLU 126 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 2gbsA20 GLU 127 H 0.09 0.01 -0.30 -0.55 8.60 7.86 2gbsA20 GLU 127 HA 0.06 0.09 0.42 -0.75 4.29 4.11 2gbsA20 GLU 127 HB2 0.15 0.05 0.12 -0.04 2.09 2.37 2gbsA20 GLU 127 HB3 0.12 0.05 0.01 -0.04 1.99 2.13 2gbsA20 GLU 127 HG2 0.05 0.08 0.02 -0.04 2.34 2.46 2gbsA20 GLU 127 HG3 0.06 -0.07 0.04 -0.04 2.34 2.34 2gbsA20 TRP 128 H 0.27 0.63 -0.16 -0.55 7.97 8.15 2gbsA20 TRP 128 HA 0.27 0.02 0.35 -0.75 4.62 4.51 2gbsA20 TRP 128 HB2 -0.43 0.05 -0.00 -0.04 3.23 2.81 2gbsA20 TRP 128 HB3 -0.37 0.10 0.11 -0.04 3.23 3.04 2gbsA20 TRP 128 HD1 -0.31 0.01 -0.28 -0.04 7.22 6.60 2gbsA20 TRP 128 HE1 -0.26 0.02 -0.10 -0.04 10.20 9.82 2gbsA20 TRP 128 HE3 -0.69 -0.03 -0.04 -0.04 7.59 6.79 2gbsA20 TRP 128 HZ2 -0.24 0.01 -0.11 -0.04 7.44 7.05 2gbsA20 TRP 128 HZ3 -0.58 0.00 -0.10 -0.04 7.13 6.42 2gbsA20 TRP 128 HH2 -0.32 0.03 -0.35 -0.04 7.19 6.51 2gbsA20 LYS 129 H 0.20 0.67 -0.14 -0.55 8.42 8.60 2gbsA20 LYS 129 HA 0.13 0.02 0.34 -0.75 4.32 4.06 2gbsA20 LYS 129 HB2 0.08 0.03 0.15 -0.04 1.87 2.09 2gbsA20 LYS 129 HB3 0.06 -0.03 0.00 -0.04 1.79 1.78 2gbsA20 LYS 129 HG2 0.14 0.25 0.06 -0.04 1.46 1.87 2gbsA20 LYS 129 HG3 0.08 -0.06 -0.05 -0.04 1.46 1.39 2gbsA20 LYS 129 HD2 0.09 -0.01 -0.00 -0.04 1.69 1.73 2gbsA20 LYS 129 HD3 0.22 -0.03 -0.06 -0.04 1.68 1.77 2gbsA20 LYS 129 HE2 0.11 0.02 -0.04 -0.04 2.99 3.04 2gbsA20 LYS 129 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 2gbsA20 LEU 130 H 0.05 0.52 -0.28 -0.55 8.37 8.11 2gbsA20 LEU 130 HA -0.01 0.04 0.42 -0.75 4.35 4.04 2gbsA20 LEU 130 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 2gbsA20 LEU 130 HB3 -0.00 0.06 0.16 -0.04 1.64 1.82 2gbsA20 LEU 130 HG -0.03 0.01 -0.12 -0.04 1.64 1.46 2gbsA20 LEU 130 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 2gbsA20 LEU 130 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2gbsA20 VAL 131 H -0.05 0.60 -0.04 -0.55 8.24 8.20 2gbsA20 VAL 131 HA -0.19 0.04 0.46 -0.75 4.13 3.69 2gbsA20 VAL 131 HB -0.43 0.08 0.11 -0.04 2.12 1.84 2gbsA20 VAL 131 HG13 -0.79 -0.01 -0.06 -0.04 0.97 0.07 2gbsA20 VAL 131 HG23 -0.18 0.05 0.04 -0.04 0.95 0.82 2gbsA20 CYS 132 H -0.13 0.68 -0.13 -0.55 8.50 8.37 2gbsA20 CYS 132 HA -0.15 0.01 0.38 -0.75 4.58 4.06 2gbsA20 CYS 132 HB2 -0.16 0.03 0.05 -0.04 2.97 2.85 2gbsA20 CYS 132 HB3 -0.01 0.10 0.20 -0.04 2.97 3.22 2gbsA20 LYS 133 H -0.04 0.60 -0.21 -0.55 8.42 8.22 2gbsA20 LYS 133 HA -0.02 -0.24 0.48 -0.75 4.32 3.79 2gbsA20 LYS 133 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 2gbsA20 LYS 133 HB3 -0.03 0.15 0.21 -0.04 1.79 2.08 2gbsA20 LYS 133 HG2 -0.02 0.03 -0.22 -0.04 1.46 1.21 2gbsA20 LYS 133 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 2gbsA20 LYS 133 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.54 2gbsA20 LYS 133 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2gbsA20 LYS 133 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2gbsA20 LYS 133 HE3 -0.03 0.07 0.04 -0.04 2.99 3.03 2gbsA20 MET 134 H -0.08 0.50 -0.17 -0.55 8.47 8.17 2gbsA20 MET 134 HA -0.04 0.03 0.42 -0.75 4.52 4.17 2gbsA20 MET 134 HB2 -0.07 0.07 0.14 -0.04 2.15 2.25 2gbsA20 MET 134 HB3 -0.12 0.06 0.11 -0.04 2.03 2.04 2gbsA20 MET 134 HG2 -0.07 0.02 0.01 -0.04 2.63 2.55 2gbsA20 MET 134 HG3 -0.05 -0.02 0.04 -0.04 2.56 2.50 2gbsA20 MET 134 HE3 -0.06 -0.01 -0.10 -0.04 2.10 1.89 2gbsA20 GLY 135 H -0.11 0.41 -0.43 -0.55 8.43 7.75 2gbsA20 GLY 135 HA2 -0.10 0.27 0.53 -0.51 4.01 4.19 2gbsA20 GLY 135 HA3 -0.12 -0.03 0.34 -0.51 4.01 3.69 2gbsA20 GLY 136 H -0.04 0.43 -0.72 -0.55 8.43 7.56 2gbsA20 GLY 136 HA2 -0.00 0.07 0.21 -0.51 4.01 3.78 2gbsA20 GLY 136 HA3 -0.02 0.07 0.42 -0.51 4.01 3.98 2gbsA20 LEU 137 H -0.02 0.23 -0.10 -0.55 8.37 7.93 2gbsA20 LEU 137 HA 0.01 0.11 0.57 -0.75 4.35 4.29 2gbsA20 LEU 137 HB2 -0.01 0.19 -0.03 -0.04 1.64 1.75 2gbsA20 LEU 137 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.46 2gbsA20 LEU 137 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 2gbsA20 LEU 137 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.74 2gbsA20 LEU 137 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 2gbsA20 LEU 138 H 0.01 0.10 0.01 -0.55 8.37 7.94 2gbsA20 LEU 138 HA 0.04 0.11 0.68 -0.75 4.35 4.42 2gbsA20 LEU 138 HB2 0.01 -0.04 0.16 -0.04 1.64 1.72 2gbsA20 LEU 138 HB3 0.02 0.04 -0.08 -0.04 1.64 1.58 2gbsA20 LEU 138 HG 0.02 0.04 -0.05 -0.04 1.64 1.62 2gbsA20 LEU 138 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 2gbsA20 LEU 138 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2gbsA20 GLU 139 H 0.09 0.21 0.13 -0.55 8.60 8.49 2gbsA20 GLU 139 HA 0.12 0.06 0.57 -0.75 4.29 4.29 2gbsA20 GLU 139 HB2 0.27 -0.01 0.21 -0.04 2.09 2.52 2gbsA20 GLU 139 HB3 0.17 0.04 0.11 -0.04 1.99 2.26 2gbsA20 GLU 139 HG2 0.10 0.03 0.01 -0.04 2.34 2.43 2gbsA20 GLU 139 HG3 0.12 0.12 0.04 -0.04 2.34 2.57 2gbsA20 HIS 140 H 0.19 0.25 0.19 -0.55 8.41 8.50 2gbsA20 HIS 140 HA 0.08 0.19 0.78 -0.75 4.63 4.93 2gbsA20 HIS 140 HB2 0.05 0.05 0.02 -0.04 3.26 3.34 2gbsA20 HIS 140 HB3 0.06 0.00 0.04 -0.04 3.20 3.26 2gbsA20 HIS 140 HD2 0.05 0.03 0.07 -0.04 6.97 7.07 2gbsA20 HIS 140 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2gbsA20 HIS 141 H 0.20 0.01 -0.19 -0.55 8.41 7.90 2gbsA20 HIS 141 HA -0.00 0.16 0.83 -0.75 4.63 4.86 2gbsA20 HIS 141 HB2 0.02 0.03 -0.00 -0.04 3.26 3.26 2gbsA20 HIS 141 HB3 0.03 -0.02 0.06 -0.04 3.20 3.23 2gbsA20 HIS 141 HD2 0.01 0.00 -0.01 -0.04 6.97 6.92 2gbsA20 HIS 141 HE1 0.09 0.01 -0.12 -0.04 7.75 7.68 2gbsA20 HIS 142 H -0.27 0.16 0.02 -0.55 8.41 7.78 2gbsA20 HIS 142 HA -0.18 0.32 0.35 -0.75 4.63 4.36 2gbsA20 HIS 142 HB2 -0.14 0.02 0.01 -0.04 3.26 3.11 2gbsA20 HIS 142 HB3 -0.22 -0.00 0.14 -0.04 3.20 3.08 2gbsA20 HIS 142 HD2 -0.13 0.01 -0.15 -0.04 6.97 6.66 2gbsA20 HIS 142 HE1 -0.10 -0.00 -0.06 -0.04 7.75 7.55 2gbsA20 HIS 143 H -0.30 0.45 0.22 -0.55 8.41 8.23 2gbsA20 HIS 143 HA -0.16 0.12 0.64 -0.75 4.63 4.48 2gbsA20 HIS 143 HB2 -0.03 0.03 0.06 -0.04 3.26 3.29 2gbsA20 HIS 143 HB3 -0.32 -0.06 0.11 -0.04 3.20 2.88 2gbsA20 HIS 143 HD2 0.08 0.00 0.02 -0.04 6.97 7.03 2gbsA20 HIS 143 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2gbsA20 HIS 144 H -0.54 0.12 0.01 -0.55 8.41 7.45 2gbsA20 HIS 144 HA -0.36 0.13 0.36 -0.75 4.63 4.00 2gbsA20 HIS 144 HB2 -0.20 0.17 -0.06 -0.04 3.26 3.13 2gbsA20 HIS 144 HB3 -0.07 -0.09 -0.04 -0.04 3.20 2.96 2gbsA20 HIS 144 HD2 -0.07 0.04 0.05 -0.04 6.97 6.94 2gbsA20 HIS 144 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 2gbsA20 HIS 145 H -0.48 0.10 0.07 -0.55 8.41 7.56 2gbsA20 HIS 145 HA -0.15 0.25 0.64 -0.75 4.63 4.62 2gbsA20 HIS 145 HB2 0.01 0.06 0.08 -0.04 3.26 3.37 2gbsA20 HIS 145 HB3 0.02 0.04 0.06 -0.04 3.20 3.28 2gbsA20 HIS 145 HD2 0.03 0.10 0.06 -0.04 6.97 7.12 2gbsA20 HIS 145 HE1 0.05 0.04 0.04 -0.04 7.75 7.84