============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 6 1.040 15.499 48.309 36.430 -99.200 -91.000 TRP6 6 1.020 13.728 46.742 36.249 -99.200 -91.000 HIS 10 0.900 14.613 55.020 37.660 -99.200 -91.000 TYR 14 0.840 13.902 52.729 47.514 -99.200 -91.000 HIS 20 0.900 10.499 58.565 59.163 -99.200 -91.000 PHE 22 1.000 2.193 57.728 61.382 -99.200 -91.000 PHE 36 1.000 -2.327 57.696 63.594 -99.200 -91.000 TRP 39 1.040 -0.476 56.432 56.621 -99.200 -91.000 TRP6 39 1.020 -0.946 54.883 58.352 -99.200 -91.000 TYR 44 0.840 -10.574 51.137 56.142 -99.200 -91.000 PHE 46 1.000 -2.493 51.687 48.344 -99.200 -91.000 PHE 50 1.000 -1.378 46.147 48.029 -99.200 -91.000 PHE 53 1.000 -1.742 44.832 42.300 -99.200 -91.000 TRP 86 1.040 -3.243 48.097 63.648 -99.200 -91.000 TRP6 86 1.020 -2.682 49.935 62.233 -99.200 -91.000 PHE 87 1.000 -5.017 50.808 57.717 -99.200 -91.000 TRP 94 1.040 -5.235 56.395 67.093 -99.200 -91.000 TRP6 94 1.020 -4.142 57.738 68.713 -99.200 -91.000 PHE 98 1.000 -10.846 53.849 59.092 -99.200 -91.000 TYR 110 0.840 -0.292 53.744 44.816 -99.200 -91.000 PHE 113 1.000 0.352 52.007 38.227 -99.200 -91.000 TYR 123 0.840 3.711 35.928 37.805 -99.200 -91.000 PHE 129 1.000 2.229 41.261 46.266 -99.200 -91.000 TRP 130 1.040 10.154 44.128 46.080 -99.200 -91.000 TRP6 130 1.020 11.163 46.066 45.193 -99.200 -91.000 TYR 136 0.840 3.094 52.196 53.781 -99.200 -91.000 PHE 140 1.000 5.290 52.555 58.777 -99.200 -91.000 HIS 142 0.900 17.060 50.753 60.722 -99.200 -91.000 HIS 159 0.900 4.441 47.662 68.124 -99.200 -91.000 TRP 161 1.040 2.566 48.045 56.904 -99.200 -91.000 TRP6 161 1.020 0.936 49.410 57.932 -99.200 -91.000 PHE 166 1.000 5.478 44.592 55.158 -99.200 -91.000 TYR 169 0.840 4.581 38.868 51.941 -99.200 -91.000 PHE 206 1.000 -1.515 57.155 50.186 -99.200 -91.000 TRP 207 1.040 5.845 61.335 52.648 -99.200 -91.000 TRP6 207 1.020 6.598 63.558 52.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2gA1 GLY 5 HA2 -0.16 0.05 0.15 -0.51 4.01 3.54 2f2gA1 GLY 5 HA3 -0.19 -0.05 0.17 -0.51 4.01 3.43 2f2gA1 VAL 6 H -0.30 0.17 0.09 -0.55 8.24 7.65 2f2gA1 VAL 6 HA -0.53 0.10 0.36 -0.75 4.13 3.31 2f2gA1 VAL 6 HB -0.52 -0.05 0.12 -0.04 2.12 1.62 2f2gA1 VAL 6 HG13 -1.21 0.02 -0.12 -0.04 0.97 -0.39 2f2gA1 VAL 6 HG23 -0.26 0.03 -0.02 -0.04 0.95 0.66 2f2gA1 ILE 7 H -0.48 0.11 -0.05 -0.55 8.25 7.28 2f2gA1 ILE 7 HA -0.34 0.11 0.54 -0.75 4.18 3.74 2f2gA1 ILE 7 HB -0.52 -0.02 0.08 -0.04 1.89 1.39 2f2gA1 ILE 7 HG12 -0.22 0.07 0.00 -0.04 1.49 1.29 2f2gA1 ILE 7 HG13 -0.44 -0.07 -0.01 -0.04 1.21 0.65 2f2gA1 ILE 7 HG23 -0.76 0.02 -0.14 -0.04 0.93 0.01 2f2gA1 ILE 7 HD13 -0.64 0.02 -0.02 -0.04 0.88 0.20 2f2gA1 ASP 8 H -0.26 0.11 -0.21 -0.55 8.40 7.49 2f2gA1 ASP 8 HA -0.11 0.01 0.26 -0.75 4.63 4.03 2f2gA1 ASP 8 HB2 -0.14 0.28 0.01 -0.04 2.71 2.82 2f2gA1 ASP 8 HB3 -0.09 -0.02 -0.01 -0.04 2.70 2.54 2f2gA1 THR 9 H -0.24 0.40 -0.50 -0.55 8.28 7.38 2f2gA1 THR 9 HA -0.06 0.02 0.50 -0.75 4.39 4.10 2f2gA1 THR 9 HB -0.31 0.11 0.14 -0.04 4.32 4.22 2f2gA1 THR 9 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 2f2gA1 TRP 10 H -0.10 0.48 -0.03 -0.55 7.97 7.78 2f2gA1 TRP 10 HA 0.02 0.01 0.50 -0.75 4.62 4.39 2f2gA1 TRP 10 HB2 0.04 0.10 0.18 -0.04 3.23 3.52 2f2gA1 TRP 10 HB3 0.17 -0.04 0.01 -0.04 3.23 3.33 2f2gA1 TRP 10 HD1 0.02 -0.04 -0.06 -0.04 7.22 7.10 2f2gA1 TRP 10 HE1 0.02 -0.03 -0.02 -0.04 10.20 10.12 2f2gA1 TRP 10 HE3 0.03 0.00 -0.04 -0.04 7.59 7.55 2f2gA1 TRP 10 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.38 2f2gA1 TRP 10 HZ3 0.02 0.04 -0.14 -0.04 7.13 7.00 2f2gA1 TRP 10 HH2 0.01 -0.02 0.01 -0.04 7.19 7.16 2f2gA1 ILE 11 H 0.12 0.51 -0.17 -0.55 8.25 8.16 2f2gA1 ILE 11 HA 0.08 0.04 0.31 -0.75 4.18 3.85 2f2gA1 ILE 11 HB -0.09 0.08 0.03 -0.04 1.89 1.86 2f2gA1 ILE 11 HG12 0.08 0.10 -0.11 -0.04 1.49 1.52 2f2gA1 ILE 11 HG13 -0.05 -0.02 -0.10 -0.04 1.21 1.00 2f2gA1 ILE 11 HG23 -0.60 -0.00 -0.19 -0.04 0.93 0.10 2f2gA1 ILE 11 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 2f2gA1 ASP 12 H 0.00 0.46 -0.24 -0.55 8.40 8.08 2f2gA1 ASP 12 HA -0.01 0.01 0.41 -0.75 4.63 4.28 2f2gA1 ASP 12 HB2 -0.01 0.16 0.21 -0.04 2.71 3.03 2f2gA1 ASP 12 HB3 -0.01 -0.05 -0.03 -0.04 2.70 2.56 2f2gA1 LYS 13 H 0.02 0.59 -0.08 -0.55 8.42 8.40 2f2gA1 LYS 13 HA -0.08 -0.01 0.43 -0.75 4.32 3.90 2f2gA1 LYS 13 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 2f2gA1 LYS 13 HB3 -0.12 0.11 0.18 -0.04 1.79 1.92 2f2gA1 LYS 13 HG2 -0.64 -0.01 -0.17 -0.04 1.46 0.59 2f2gA1 LYS 13 HG3 -0.16 -0.05 0.06 -0.04 1.46 1.26 2f2gA1 LYS 13 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2f2gA1 LYS 13 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.48 2f2gA1 LYS 13 HE2 -0.18 -0.01 -0.04 -0.04 2.99 2.72 2f2gA1 LYS 13 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2f2gA1 HIS 14 H 0.05 0.50 -0.42 -0.55 8.41 7.99 2f2gA1 HIS 14 HA 0.03 0.08 0.76 -0.75 4.63 4.74 2f2gA1 HIS 14 HB2 0.08 0.15 0.09 -0.04 3.26 3.54 2f2gA1 HIS 14 HB3 0.05 -0.15 0.17 -0.04 3.20 3.22 2f2gA1 HIS 14 HD2 0.04 0.05 0.01 -0.04 6.97 7.03 2f2gA1 HIS 14 HE1 -0.05 -0.02 -0.04 -0.04 7.75 7.59 2f2gA1 ARG 15 H 0.04 0.43 -0.40 -0.55 8.46 7.98 2f2gA1 ARG 15 HA 0.12 0.15 0.28 -0.75 4.34 4.14 2f2gA1 ARG 15 HB2 0.03 0.24 0.20 -0.04 1.90 2.33 2f2gA1 ARG 15 HB3 0.03 -0.08 0.06 -0.04 1.80 1.77 2f2gA1 ARG 15 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 2f2gA1 ARG 15 HG3 0.09 -0.08 -0.00 -0.04 1.67 1.64 2f2gA1 ARG 15 HD2 0.02 0.10 0.03 -0.04 3.22 3.33 2f2gA1 ARG 15 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 2f2gA1 SER 16 H 0.06 0.12 -0.30 -0.55 8.46 7.79 2f2gA1 SER 16 HA 0.01 0.09 0.34 -0.75 4.49 4.17 2f2gA1 SER 16 HB2 0.01 0.03 0.07 -0.04 3.95 4.03 2f2gA1 SER 16 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 2f2gA1 ILE 17 H 0.06 0.15 -0.06 -0.55 8.25 7.86 2f2gA1 ILE 17 HA -0.05 0.09 0.63 -0.75 4.18 4.11 2f2gA1 ILE 17 HB -0.00 -0.03 0.06 -0.04 1.89 1.88 2f2gA1 ILE 17 HG12 -0.06 0.03 -0.17 -0.04 1.49 1.25 2f2gA1 ILE 17 HG13 -0.06 -0.00 0.01 -0.04 1.21 1.11 2f2gA1 ILE 17 HG23 0.03 0.03 -0.03 -0.04 0.93 0.92 2f2gA1 ILE 17 HD13 -0.07 0.00 -0.06 -0.04 0.88 0.71 2f2gA1 TYR 18 H 0.18 0.47 -0.15 -0.55 8.29 8.24 2f2gA1 TYR 18 HA -0.03 0.04 0.48 -0.75 4.56 4.30 2f2gA1 TYR 18 HB2 0.07 -0.01 0.02 -0.04 3.06 3.10 2f2gA1 TYR 18 HB3 0.04 0.10 0.05 -0.04 2.98 3.13 2f2gA1 TYR 18 HD2 0.03 0.01 -0.12 -0.04 7.15 7.04 2f2gA1 TYR 18 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 2f2gA1 THR 19 H 0.05 0.59 -0.12 -0.55 8.28 8.25 2f2gA1 THR 19 HA -0.21 0.06 0.40 -0.75 4.39 3.89 2f2gA1 THR 19 HB -0.07 0.06 0.14 -0.04 4.32 4.41 2f2gA1 THR 19 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.96 2f2gA1 ALA 20 H -0.15 0.45 -0.10 -0.55 8.40 8.05 2f2gA1 ALA 20 HA -0.38 -0.00 0.41 -0.75 4.34 3.61 2f2gA1 ALA 20 HB3 -0.18 -0.00 0.12 -0.04 1.41 1.30 2f2gA1 ALA 21 H -0.24 0.45 -0.37 -0.55 8.40 7.70 2f2gA1 ALA 21 HA -0.22 0.02 0.36 -0.75 4.34 3.74 2f2gA1 ALA 21 HB3 -0.16 -0.01 0.10 -0.04 1.41 1.30 2f2gA1 THR 22 H -0.40 0.34 -0.46 -0.55 8.28 7.21 2f2gA1 THR 22 HA -0.27 0.19 0.85 -0.75 4.39 4.40 2f2gA1 THR 22 HB -0.32 -0.09 0.06 -0.04 4.32 3.92 2f2gA1 THR 22 HG23 -0.63 -0.02 -0.04 -0.04 1.22 0.49 2f2gA1 ARG 23 H -0.55 0.19 -0.27 -0.55 8.46 7.29 2f2gA1 ARG 23 HA -0.45 0.03 0.62 -0.75 4.34 3.79 2f2gA1 ARG 23 HB2 -1.33 0.10 0.01 -0.04 1.90 0.63 2f2gA1 ARG 23 HB3 -0.31 -0.13 0.09 -0.04 1.80 1.41 2f2gA1 ARG 23 HG2 -0.40 -0.08 0.01 -0.04 1.67 1.17 2f2gA1 ARG 23 HG3 -0.58 0.24 0.06 -0.04 1.67 1.36 2f2gA1 ARG 23 HD2 -0.47 -0.09 -0.02 -0.04 3.22 2.61 2f2gA1 ARG 23 HD3 -1.24 0.07 0.04 -0.04 3.22 2.06 2f2gA1 HIS 24 H -0.30 0.01 0.09 -0.55 8.41 7.67 2f2gA1 HIS 24 HA -0.44 0.13 0.32 -0.75 4.63 3.89 2f2gA1 HIS 24 HB2 -0.10 -0.07 0.07 -0.04 3.26 3.12 2f2gA1 HIS 24 HB3 -0.41 0.01 0.07 -0.04 3.20 2.83 2f2gA1 HIS 24 HD2 -0.37 0.35 0.11 -0.04 6.97 7.02 2f2gA1 HIS 24 HE1 -0.08 -0.05 0.02 -0.04 7.75 7.60 2f2gA1 ALA 25 H -0.72 0.07 0.12 -0.55 8.40 7.32 2f2gA1 ALA 25 HA 0.06 0.17 0.26 -0.75 4.34 4.07 2f2gA1 ALA 25 HB3 -0.71 -0.03 0.04 -0.04 1.41 0.66 2f2gA1 PHE 26 H -0.70 0.14 -0.17 -0.55 8.34 7.06 2f2gA1 PHE 26 HA -0.12 0.27 0.39 -0.75 4.62 4.40 2f2gA1 PHE 26 HB2 0.03 -0.11 -0.26 -0.04 3.15 2.76 2f2gA1 PHE 26 HB3 -0.02 0.18 -0.21 -0.04 3.06 2.96 2f2gA1 PHE 26 HD2 -0.59 0.05 -0.38 -0.04 7.28 6.32 2f2gA1 PHE 26 HE2 -0.37 -0.04 -0.09 -0.04 7.38 6.85 2f2gA1 PHE 26 HZ 0.03 -0.14 -0.07 -0.04 7.32 7.10 2f2gA1 VAL 27 H 0.13 0.26 0.09 -0.55 8.24 8.17 2f2gA1 VAL 27 HA -0.05 0.18 0.79 -0.75 4.13 4.30 2f2gA1 VAL 27 HB 0.01 0.00 0.01 -0.04 2.12 2.09 2f2gA1 VAL 27 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 2f2gA1 VAL 27 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2f2gA1 VAL 28 H 0.02 0.30 0.14 -0.55 8.24 8.14 2f2gA1 VAL 28 HA 0.04 0.23 0.95 -0.75 4.13 4.60 2f2gA1 VAL 28 HB 0.01 0.07 0.15 -0.04 2.12 2.32 2f2gA1 VAL 28 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 2f2gA1 VAL 28 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.83 2f2gA1 SER 29 H 0.01 0.29 0.19 -0.55 8.46 8.41 2f2gA1 SER 29 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2f2gA1 SER 29 HB2 0.01 0.03 0.15 -0.04 3.95 4.09 2f2gA1 SER 29 HB3 0.01 -0.01 -0.18 -0.04 3.93 3.71 2f2gA1 ILE 30 H 0.00 0.17 0.19 -0.55 8.25 8.06 2f2gA1 ILE 30 HA 0.01 0.28 0.82 -0.75 4.18 4.53 2f2gA1 ILE 30 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2f2gA1 ILE 30 HG12 0.01 0.04 -0.14 -0.04 1.49 1.36 2f2gA1 ILE 30 HG13 0.00 -0.05 0.02 -0.04 1.21 1.15 2f2gA1 ILE 30 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 2f2gA1 ILE 30 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2f2gA1 ARG 31 H 0.01 0.91 0.30 -0.55 8.46 9.13 2f2gA1 ARG 31 HA 0.01 0.13 0.74 -0.75 4.34 4.46 2f2gA1 ARG 31 HB2 0.01 -0.00 0.05 -0.04 1.90 1.91 2f2gA1 ARG 31 HB3 0.01 0.02 -0.06 -0.04 1.80 1.73 2f2gA1 ARG 31 HG2 0.00 0.05 0.10 -0.04 1.67 1.78 2f2gA1 ARG 31 HG3 0.01 -0.02 -0.24 -0.04 1.67 1.37 2f2gA1 ARG 31 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2f2gA1 ARG 31 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2f2gA1 ASP 32 H 0.01 0.19 0.11 -0.55 8.40 8.16 2f2gA1 ASP 32 HA 0.01 0.05 0.33 -0.75 4.63 4.26 2f2gA1 ASP 32 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 2f2gA1 ASP 32 HB3 0.01 0.11 0.03 -0.04 2.70 2.81 2f2gA1 GLY 33 H 0.01 0.03 -0.32 -0.55 8.43 7.60 2f2gA1 GLY 33 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2f2gA1 GLY 33 HA3 0.01 0.11 0.36 -0.51 4.01 3.98 2f2gA1 SER 34 H 0.01 0.56 -0.42 -0.55 8.46 8.07 2f2gA1 SER 34 HA 0.02 0.17 0.91 -0.75 4.49 4.84 2f2gA1 SER 34 HB2 0.01 0.11 0.02 -0.04 3.95 4.05 2f2gA1 SER 34 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 2f2gA1 VAL 35 H 0.03 0.16 0.12 -0.55 8.24 8.01 2f2gA1 VAL 35 HA 0.01 0.16 0.70 -0.75 4.13 4.25 2f2gA1 VAL 35 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 2f2gA1 VAL 35 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2f2gA1 VAL 35 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 2f2gA1 ASP 36 H 0.01 0.87 0.39 -0.55 8.40 9.12 2f2gA1 ASP 36 HA 0.01 0.06 0.69 -0.75 4.63 4.65 2f2gA1 ASP 36 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2f2gA1 ASP 36 HB3 0.01 0.00 0.21 -0.04 2.70 2.88 2f2gA1 LEU 37 H 0.02 0.27 0.21 -0.55 8.37 8.32 2f2gA1 LEU 37 HA -0.02 0.15 0.76 -0.75 4.35 4.49 2f2gA1 LEU 37 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 2f2gA1 LEU 37 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.71 2f2gA1 LEU 37 HG 0.01 0.12 -0.10 -0.04 1.64 1.63 2f2gA1 LEU 37 HD13 0.19 0.02 0.01 -0.04 0.93 1.11 2f2gA1 LEU 37 HD23 -0.30 -0.00 -0.10 -0.04 0.89 0.45 2f2gA1 SER 38 H 0.01 0.11 -0.20 -0.55 8.46 7.83 2f2gA1 SER 38 HA -0.01 0.08 0.19 -0.75 4.49 4.00 2f2gA1 SER 38 HB2 -0.01 0.08 0.07 -0.04 3.95 4.06 2f2gA1 SER 38 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.98 2f2gA1 SER 39 H 0.02 0.09 -0.12 -0.55 8.46 7.90 2f2gA1 SER 39 HA 0.01 0.19 0.57 -0.75 4.49 4.50 2f2gA1 SER 39 HB2 -0.01 0.22 0.05 -0.04 3.95 4.16 2f2gA1 SER 39 HB3 0.05 -0.01 0.21 -0.04 3.93 4.14 2f2gA1 PHE 40 H 0.11 0.10 -0.09 -0.55 8.34 7.90 2f2gA1 PHE 40 HA -0.42 0.04 0.40 -0.75 4.62 3.89 2f2gA1 PHE 40 HB2 -0.52 -0.02 0.02 -0.04 3.15 2.59 2f2gA1 PHE 40 HB3 -0.36 0.06 0.12 -0.04 3.06 2.85 2f2gA1 PHE 40 HD2 -1.45 0.04 -0.06 -0.04 7.28 5.77 2f2gA1 PHE 40 HE2 -0.86 0.00 -0.06 -0.04 7.38 6.42 2f2gA1 PHE 40 HZ -0.25 -0.01 -0.06 -0.04 7.32 6.97 2f2gA1 ARG 41 H -0.07 0.68 -0.12 -0.55 8.46 8.40 2f2gA1 ARG 41 HA -0.47 -0.00 0.32 -0.75 4.34 3.43 2f2gA1 ARG 41 HB2 -0.06 0.04 0.03 -0.04 1.90 1.88 2f2gA1 ARG 41 HB3 -0.08 -0.02 0.01 -0.04 1.80 1.66 2f2gA1 ARG 41 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 2f2gA1 ARG 41 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.66 2f2gA1 ARG 41 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.13 2f2gA1 ARG 41 HD3 0.01 -0.06 -0.15 -0.04 3.22 2.97 2f2gA1 THR 42 H -0.05 0.47 -0.13 -0.55 8.28 8.02 2f2gA1 THR 42 HA -0.04 -0.01 0.61 -0.75 4.39 4.19 2f2gA1 THR 42 HB 0.00 0.14 0.28 -0.04 4.32 4.70 2f2gA1 THR 42 HG23 -0.06 -0.01 -0.00 -0.04 1.22 1.11 2f2gA1 TRP 43 H 0.17 0.63 0.01 -0.55 7.97 8.23 2f2gA1 TRP 43 HA 0.07 0.06 0.45 -0.75 4.62 4.44 2f2gA1 TRP 43 HB2 0.15 0.23 0.11 -0.04 3.23 3.68 2f2gA1 TRP 43 HB3 -0.03 0.03 0.15 -0.04 3.23 3.35 2f2gA1 TRP 43 HD1 0.41 0.15 0.01 -0.04 7.22 7.75 2f2gA1 TRP 43 HE1 0.48 0.03 -0.04 -0.04 10.20 10.62 2f2gA1 TRP 43 HE3 -0.36 0.13 -0.06 -0.04 7.59 7.26 2f2gA1 TRP 43 HZ2 0.15 0.02 -0.07 -0.04 7.44 7.50 2f2gA1 TRP 43 HZ3 0.43 -0.07 -0.07 -0.04 7.13 7.39 2f2gA1 TRP 43 HH2 0.86 -0.05 -0.06 -0.04 7.19 7.89 2f2gA1 LEU 44 H -0.11 0.57 -0.15 -0.55 8.37 8.13 2f2gA1 LEU 44 HA -0.63 -0.02 0.30 -0.75 4.35 3.25 2f2gA1 LEU 44 HB2 -0.61 0.05 0.07 -0.04 1.64 1.10 2f2gA1 LEU 44 HB3 -0.24 0.10 0.06 -0.04 1.64 1.52 2f2gA1 LEU 44 HG 0.34 -0.01 -0.18 -0.04 1.64 1.75 2f2gA1 LEU 44 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2f2gA1 LEU 44 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.59 2f2gA1 GLY 45 H -0.06 0.51 -0.22 -0.55 8.43 8.11 2f2gA1 GLY 45 HA2 0.34 -0.02 0.38 -0.51 4.01 4.21 2f2gA1 GLY 45 HA3 0.07 0.08 0.30 -0.51 4.01 3.95 2f2gA1 GLN 46 H -0.07 0.63 -0.02 -0.55 8.47 8.47 2f2gA1 GLN 46 HA -0.02 -0.01 0.40 -0.75 4.36 3.97 2f2gA1 GLN 46 HB2 -0.16 0.14 0.15 -0.04 2.15 2.24 2f2gA1 GLN 46 HB3 -0.29 -0.08 0.00 -0.04 2.02 1.61 2f2gA1 GLN 46 HG2 -0.10 0.15 0.12 -0.04 2.40 2.53 2f2gA1 GLN 46 HG3 -0.23 0.04 0.05 -0.04 2.39 2.21 2f2gA1 GLN 46 HE21 -0.03 0.47 0.04 -0.04 6.97 7.41 2f2gA1 GLN 46 HE22 -0.05 0.01 0.03 -0.04 7.69 7.64 2f2gA1 ASP 47 H -0.26 0.98 0.02 -0.55 8.40 8.59 2f2gA1 ASP 47 HA 0.15 -0.00 0.54 -0.75 4.63 4.57 2f2gA1 ASP 47 HB2 -0.94 0.17 0.13 -0.04 2.71 2.03 2f2gA1 ASP 47 HB3 -0.55 -0.03 -0.03 -0.04 2.70 2.05 2f2gA1 TYR 48 H -0.24 0.58 -0.26 -0.55 8.29 7.82 2f2gA1 TYR 48 HA -1.34 -0.01 0.61 -0.75 4.56 3.06 2f2gA1 TYR 48 HB2 -0.84 0.04 0.14 -0.04 3.06 2.36 2f2gA1 TYR 48 HB3 -0.58 0.19 0.14 -0.04 2.98 2.69 2f2gA1 TYR 48 HD2 -0.73 0.03 -0.01 -0.04 7.15 6.40 2f2gA1 TYR 48 HE2 -0.20 -0.00 -0.01 -0.04 6.85 6.60 2f2gA1 LEU 49 H -0.13 0.47 -0.16 -0.55 8.37 8.02 2f2gA1 LEU 49 HA -0.35 0.02 0.54 -0.75 4.35 3.81 2f2gA1 LEU 49 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 2f2gA1 LEU 49 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 2f2gA1 LEU 49 HG 0.03 0.19 0.08 -0.04 1.64 1.90 2f2gA1 LEU 49 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 2f2gA1 LEU 49 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 2f2gA1 PHE 50 H 0.07 0.54 -0.06 -0.55 8.34 8.34 2f2gA1 PHE 50 HA -0.10 0.03 0.48 -0.75 4.62 4.27 2f2gA1 PHE 50 HB2 0.06 0.00 0.09 -0.04 3.15 3.26 2f2gA1 PHE 50 HB3 -0.20 0.11 0.18 -0.04 3.06 3.10 2f2gA1 PHE 50 HD2 -0.37 0.02 -0.09 -0.04 7.28 6.80 2f2gA1 PHE 50 HE2 -1.39 -0.00 -0.08 -0.04 7.38 5.87 2f2gA1 PHE 50 HZ -0.93 0.00 -0.05 -0.04 7.32 6.30 2f2gA1 VAL 51 H -0.18 0.57 -0.20 -0.55 8.24 7.88 2f2gA1 VAL 51 HA -0.10 -0.01 0.39 -0.75 4.13 3.65 2f2gA1 VAL 51 HB -0.37 0.11 0.17 -0.04 2.12 2.00 2f2gA1 VAL 51 HG13 0.13 -0.03 -0.08 -0.04 0.97 0.94 2f2gA1 VAL 51 HG23 0.18 0.06 0.03 -0.04 0.95 1.19 2f2gA1 ARG 52 H -0.42 0.50 -0.20 -0.55 8.46 7.79 2f2gA1 ARG 52 HA -0.21 -0.02 0.40 -0.75 4.34 3.76 2f2gA1 ARG 52 HB2 -0.33 0.14 0.12 -0.04 1.90 1.79 2f2gA1 ARG 52 HB3 -0.23 -0.05 0.05 -0.04 1.80 1.53 2f2gA1 ARG 52 HG2 -0.45 -0.08 0.05 -0.04 1.67 1.15 2f2gA1 ARG 52 HG3 -1.03 0.30 0.12 -0.04 1.67 1.01 2f2gA1 ARG 52 HD2 -0.64 -0.04 -0.02 -0.04 3.22 2.47 2f2gA1 ARG 52 HD3 -0.39 0.03 0.01 -0.04 3.22 2.83 2f2gA1 ARG 53 H -0.25 0.34 -0.37 -0.55 8.46 7.63 2f2gA1 ARG 53 HA -0.11 0.06 0.67 -0.75 4.34 4.20 2f2gA1 ARG 53 HB2 -0.25 0.13 0.15 -0.04 1.90 1.89 2f2gA1 ARG 53 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.62 2f2gA1 ARG 53 HG2 -0.08 -0.03 0.02 -0.04 1.67 1.54 2f2gA1 ARG 53 HG3 -0.12 0.06 -0.00 -0.04 1.67 1.57 2f2gA1 ARG 53 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.15 2f2gA1 ARG 53 HD3 -0.03 -0.05 0.04 -0.04 3.22 3.14 2f2gA1 PHE 54 H -0.31 0.55 0.02 -0.55 8.34 8.04 2f2gA1 PHE 54 HA -0.20 0.01 0.54 -0.75 4.62 4.22 2f2gA1 PHE 54 HB2 -0.97 0.08 0.06 -0.04 3.15 2.27 2f2gA1 PHE 54 HB3 -0.24 0.08 0.13 -0.04 3.06 2.99 2f2gA1 PHE 54 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 2f2gA1 PHE 54 HE2 0.42 0.00 -0.04 -0.04 7.38 7.72 2f2gA1 PHE 54 HZ 0.54 0.00 -0.02 -0.04 7.32 7.81 2f2gA1 VAL 55 H -0.07 0.49 -0.23 -0.55 8.24 7.88 2f2gA1 VAL 55 HA -0.14 -0.04 0.39 -0.75 4.13 3.59 2f2gA1 VAL 55 HB -0.08 0.23 0.12 -0.04 2.12 2.35 2f2gA1 VAL 55 HG13 -0.06 -0.03 -0.12 -0.04 0.97 0.72 2f2gA1 VAL 55 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 2f2gA1 PRO 56 HA -0.09 -0.01 0.50 -0.51 4.44 4.34 2f2gA1 PRO 56 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.23 2f2gA1 PRO 56 HB3 -0.05 -0.02 0.09 -0.04 2.02 2.00 2f2gA1 PRO 56 HG2 -0.03 0.20 0.08 -0.04 2.03 2.23 2f2gA1 PRO 56 HG3 -0.05 0.01 0.09 -0.04 2.03 2.04 2f2gA1 PRO 56 HD2 -0.08 0.08 -0.22 -0.04 3.68 3.42 2f2gA1 PRO 56 HD3 -0.07 0.10 0.13 -0.04 3.65 3.77 2f2gA1 PHE 57 H 0.02 0.38 -0.36 -0.55 8.34 7.82 2f2gA1 PHE 57 HA -0.12 0.09 0.50 -0.75 4.62 4.34 2f2gA1 PHE 57 HB2 -0.07 0.05 0.06 -0.04 3.15 3.15 2f2gA1 PHE 57 HB3 -0.16 0.10 0.17 -0.04 3.06 3.13 2f2gA1 PHE 57 HD2 -0.13 0.07 -0.00 -0.04 7.28 7.18 2f2gA1 PHE 57 HE2 0.20 0.02 -0.02 -0.04 7.38 7.54 2f2gA1 PHE 57 HZ 0.14 0.03 0.01 -0.04 7.32 7.46 2f2gA1 VAL 58 H -0.41 0.69 0.01 -0.55 8.24 7.97 2f2gA1 VAL 58 HA -0.93 0.00 0.57 -0.75 4.13 3.02 2f2gA1 VAL 58 HB -0.37 0.10 0.11 -0.04 2.12 1.92 2f2gA1 VAL 58 HG13 -0.42 -0.04 -0.06 -0.04 0.97 0.41 2f2gA1 VAL 58 HG23 -0.86 0.06 0.01 -0.04 0.95 0.12 2f2gA1 ALA 59 H -0.25 0.51 -0.23 -0.55 8.40 7.89 2f2gA1 ALA 59 HA -0.16 -0.04 0.36 -0.75 4.34 3.74 2f2gA1 ALA 59 HB3 -0.11 0.05 0.10 -0.04 1.41 1.40 2f2gA1 SER 60 H -0.24 0.51 -0.25 -0.55 8.46 7.94 2f2gA1 SER 60 HA -0.11 -0.04 0.43 -0.75 4.49 4.01 2f2gA1 SER 60 HB2 -0.07 -0.05 0.03 -0.04 3.95 3.82 2f2gA1 SER 60 HB3 -0.08 0.03 0.09 -0.04 3.93 3.93 2f2gA1 VAL 61 H -0.52 0.46 -0.19 -0.55 8.24 7.43 2f2gA1 VAL 61 HA -0.19 0.05 0.43 -0.75 4.13 3.66 2f2gA1 VAL 61 HB -0.71 0.10 0.17 -0.04 2.12 1.64 2f2gA1 VAL 61 HG13 -0.28 -0.04 -0.05 -0.04 0.97 0.56 2f2gA1 VAL 61 HG23 -0.90 0.08 0.09 -0.04 0.95 0.17 2f2gA1 LEU 62 H -0.25 0.51 -0.28 -0.55 8.37 7.81 2f2gA1 LEU 62 HA -0.08 -0.04 0.32 -0.75 4.35 3.79 2f2gA1 LEU 62 HB2 -0.14 0.02 0.01 -0.04 1.64 1.49 2f2gA1 LEU 62 HB3 -0.12 0.24 0.15 -0.04 1.64 1.87 2f2gA1 LEU 62 HG -0.05 0.01 -0.20 -0.04 1.64 1.35 2f2gA1 LEU 62 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 2f2gA1 LEU 62 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 2f2gA1 ILE 63 H -0.10 0.50 -0.09 -0.55 8.25 8.00 2f2gA1 ILE 63 HA -0.05 -0.00 0.46 -0.75 4.18 3.83 2f2gA1 ILE 63 HB -0.06 0.16 0.17 -0.04 1.89 2.12 2f2gA1 ILE 63 HG12 -0.05 -0.07 0.03 -0.04 1.49 1.37 2f2gA1 ILE 63 HG13 -0.07 0.10 0.10 -0.04 1.21 1.31 2f2gA1 ILE 63 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2f2gA1 ILE 63 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 2f2gA1 ARG 64 H -0.04 0.61 -0.09 -0.55 8.46 8.38 2f2gA1 ARG 64 HA -0.04 -0.06 0.50 -0.75 4.34 3.99 2f2gA1 ARG 64 HB2 0.12 0.12 0.20 -0.04 1.90 2.30 2f2gA1 ARG 64 HB3 0.18 -0.09 0.11 -0.04 1.80 1.96 2f2gA1 ARG 64 HG2 -0.01 0.22 0.12 -0.04 1.67 1.96 2f2gA1 ARG 64 HG3 0.05 0.06 0.03 -0.04 1.67 1.76 2f2gA1 ARG 64 HD2 -0.01 -0.10 0.02 -0.04 3.22 3.10 2f2gA1 ARG 64 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 2f2gA1 ALA 65 H 0.02 0.59 -0.24 -0.55 8.40 8.23 2f2gA1 ALA 65 HA -0.20 0.02 0.30 -0.75 4.34 3.70 2f2gA1 ALA 65 HB3 0.10 -0.02 0.10 -0.04 1.41 1.55 2f2gA1 CYS 66 H -0.05 0.42 -0.25 -0.55 8.50 8.07 2f2gA1 CYS 66 HA -0.05 0.05 0.54 -0.75 4.58 4.37 2f2gA1 CYS 66 HB2 -0.04 0.08 0.12 -0.04 2.97 3.09 2f2gA1 CYS 66 HB3 -0.03 -0.08 0.06 -0.04 2.97 2.87 2f2gA1 LYS 67 H -0.09 0.35 -0.14 -0.55 8.42 7.99 2f2gA1 LYS 67 HA -0.06 0.16 0.98 -0.75 4.32 4.64 2f2gA1 LYS 67 HB2 -0.05 -0.06 0.03 -0.04 1.87 1.75 2f2gA1 LYS 67 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.71 2f2gA1 LYS 67 HG2 -0.05 0.20 0.03 -0.04 1.46 1.59 2f2gA1 LYS 67 HG3 -0.08 -0.03 0.20 -0.04 1.46 1.51 2f2gA1 LYS 67 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2f2gA1 LYS 67 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.56 2f2gA1 LYS 67 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2f2gA1 LYS 67 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 2f2gA1 ASP 68 H -0.20 0.64 0.19 -0.55 8.40 8.48 2f2gA1 ASP 68 HA -0.15 0.03 0.54 -0.75 4.63 4.29 2f2gA1 ASP 68 HB2 -0.66 0.14 0.22 -0.04 2.71 2.37 2f2gA1 ASP 68 HB3 -0.36 -0.11 0.20 -0.04 2.70 2.38 2f2gA1 SER 69 H -0.12 0.51 -0.23 -0.55 8.46 8.07 2f2gA1 SER 69 HA -0.15 0.10 0.59 -0.75 4.49 4.27 2f2gA1 SER 69 HB2 -0.08 0.23 -0.11 -0.04 3.95 3.95 2f2gA1 SER 69 HB3 -0.08 0.12 -0.09 -0.04 3.93 3.84 2f2gA1 GLY 70 H -0.07 0.26 0.17 -0.55 8.43 8.24 2f2gA1 GLY 70 HA2 -0.02 0.13 0.73 -0.51 4.01 4.34 2f2gA1 GLY 70 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2f2gA1 GLU 71 H 0.01 0.17 0.10 -0.55 8.60 8.33 2f2gA1 GLU 71 HA 0.01 0.19 0.88 -0.75 4.29 4.61 2f2gA1 GLU 71 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 2f2gA1 GLU 71 HB3 0.02 -0.10 -0.02 -0.04 1.99 1.85 2f2gA1 GLU 71 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.10 2f2gA1 GLU 71 HG3 0.02 0.01 -0.04 -0.04 2.34 2.30 2f2gA1 SER 72 H 0.00 0.19 0.06 -0.55 8.46 8.16 2f2gA1 SER 72 HA -0.01 0.18 0.44 -0.75 4.49 4.35 2f2gA1 SER 72 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.05 2f2gA1 SER 72 HB3 0.00 -0.00 0.02 -0.04 3.93 3.92 2f2gA1 SER 73 H 0.02 0.03 -0.12 -0.55 8.46 7.84 2f2gA1 SER 73 HA 0.03 0.13 0.27 -0.75 4.49 4.16 2f2gA1 SER 73 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 2f2gA1 SER 73 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 2f2gA1 ASP 74 H 0.04 0.33 -0.70 -0.55 8.40 7.53 2f2gA1 ASP 74 HA 0.09 -0.00 0.30 -0.75 4.63 4.27 2f2gA1 ASP 74 HB2 0.07 0.30 0.12 -0.04 2.71 3.15 2f2gA1 ASP 74 HB3 0.17 -0.05 0.13 -0.04 2.70 2.91 2f2gA1 GLU 76 HA 0.05 -0.08 0.30 -0.75 4.29 3.81 2f2gA1 GLU 76 HB2 0.05 0.10 -0.02 -0.04 2.09 2.18 2f2gA1 GLU 76 HB3 0.06 -0.04 -0.06 -0.04 1.99 1.90 2f2gA1 GLU 76 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2f2gA1 GLU 76 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2f2gA1 VAL 77 H 0.10 0.47 -0.89 -0.55 8.24 7.37 2f2gA1 VAL 77 HA 0.22 -0.00 0.57 -0.75 4.13 4.16 2f2gA1 VAL 77 HB 0.12 0.14 0.18 -0.04 2.12 2.53 2f2gA1 VAL 77 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 2f2gA1 VAL 77 HG23 0.08 0.03 -0.01 -0.04 0.95 1.00 2f2gA1 VAL 78 H 0.14 0.58 0.19 -0.55 8.24 8.61 2f2gA1 VAL 78 HA 0.33 0.03 0.32 -0.75 4.13 4.06 2f2gA1 VAL 78 HB 0.01 0.03 -0.01 -0.04 2.12 2.10 2f2gA1 VAL 78 HG13 -0.32 -0.02 -0.11 -0.04 0.97 0.48 2f2gA1 VAL 78 HG23 0.11 0.07 0.01 -0.04 0.95 1.11 2f2gA1 LEU 79 H 0.07 0.19 -0.31 -0.55 8.37 7.78 2f2gA1 LEU 79 HA 0.01 0.03 0.38 -0.75 4.35 4.02 2f2gA1 LEU 79 HB2 0.02 0.04 0.03 -0.04 1.64 1.69 2f2gA1 LEU 79 HB3 0.04 0.11 0.05 -0.04 1.64 1.81 2f2gA1 LEU 79 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 2f2gA1 LEU 79 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2f2gA1 LEU 79 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2f2gA1 GLY 80 H 0.12 0.59 -0.19 -0.55 8.43 8.39 2f2gA1 GLY 80 HA2 0.02 -0.01 0.52 -0.51 4.01 4.03 2f2gA1 GLY 80 HA3 0.06 0.09 0.31 -0.51 4.01 3.97 2f2gA1 GLY 81 H 0.20 0.49 -0.13 -0.55 8.43 8.45 2f2gA1 GLY 81 HA2 -0.26 -0.02 0.42 -0.51 4.01 3.63 2f2gA1 GLY 81 HA3 0.37 0.09 0.30 -0.51 4.01 4.26 2f2gA1 ILE 82 H 0.05 0.53 -0.10 -0.55 8.25 8.18 2f2gA1 ILE 82 HA 0.01 0.04 0.44 -0.75 4.18 3.91 2f2gA1 ILE 82 HB -0.08 0.06 0.00 -0.04 1.89 1.83 2f2gA1 ILE 82 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.36 2f2gA1 ILE 82 HG13 -0.09 0.00 0.05 -0.04 1.21 1.13 2f2gA1 ILE 82 HG23 -0.03 0.02 -0.04 -0.04 0.93 0.84 2f2gA1 ILE 82 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.63 2f2gA1 ALA 83 H 0.01 0.57 -0.12 -0.55 8.40 8.31 2f2gA1 ALA 83 HA 0.01 0.01 0.56 -0.75 4.34 4.16 2f2gA1 ALA 83 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2f2gA1 SER 84 H -0.02 0.68 -0.08 -0.55 8.46 8.49 2f2gA1 SER 84 HA -0.01 -0.03 0.58 -0.75 4.49 4.28 2f2gA1 SER 84 HB2 -0.01 0.24 0.17 -0.04 3.95 4.31 2f2gA1 SER 84 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 2f2gA1 LEU 85 H 0.07 0.41 -0.30 -0.55 8.37 8.01 2f2gA1 LEU 85 HA 0.17 -0.03 0.38 -0.75 4.35 4.12 2f2gA1 LEU 85 HB2 0.06 0.23 0.18 -0.04 1.64 2.07 2f2gA1 LEU 85 HB3 0.11 -0.05 0.04 -0.04 1.64 1.69 2f2gA1 LEU 85 HG 0.17 0.26 0.08 -0.04 1.64 2.11 2f2gA1 LEU 85 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 2f2gA1 LEU 85 HD23 0.41 -0.03 -0.03 -0.04 0.89 1.20 2f2gA1 ASN 86 H 0.05 0.42 -0.20 -0.55 8.53 8.25 2f2gA1 ASN 86 HA 0.07 0.01 0.47 -0.75 4.76 4.55 2f2gA1 ASN 86 HB2 0.03 0.02 0.16 -0.04 2.88 3.05 2f2gA1 ASN 86 HB3 0.04 0.17 0.14 -0.04 2.79 3.09 2f2gA1 ASN 86 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2f2gA1 ASN 86 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 2f2gA1 ASP 87 H 0.05 0.39 -0.17 -0.55 8.40 8.12 2f2gA1 ASP 87 HA 0.08 0.01 0.48 -0.75 4.63 4.44 2f2gA1 ASP 87 HB2 -0.00 0.19 0.18 -0.04 2.71 3.03 2f2gA1 ASP 87 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 2f2gA1 GLU 88 H 0.10 0.68 0.00 -0.55 8.60 8.83 2f2gA1 GLU 88 HA 0.14 -0.02 0.49 -0.75 4.29 4.15 2f2gA1 GLU 88 HB2 0.23 0.10 0.20 -0.04 2.09 2.57 2f2gA1 GLU 88 HB3 0.50 -0.02 -0.11 -0.04 1.99 2.31 2f2gA1 GLU 88 HG2 -0.12 -0.07 0.01 -0.04 2.34 2.13 2f2gA1 GLU 88 HG3 -0.02 0.06 -0.04 -0.04 2.34 2.30 2f2gA1 ILE 89 H 0.23 0.72 -0.06 -0.55 8.25 8.60 2f2gA1 ILE 89 HA 0.44 0.00 0.51 -0.75 4.18 4.37 2f2gA1 ILE 89 HB 0.14 0.14 0.16 -0.04 1.89 2.29 2f2gA1 ILE 89 HG12 0.02 -0.03 0.02 -0.04 1.49 1.47 2f2gA1 ILE 89 HG13 0.15 -0.04 0.01 -0.04 1.21 1.29 2f2gA1 ILE 89 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.94 2f2gA1 ILE 89 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 2f2gA1 GLU 90 H 0.19 0.46 -0.16 -0.55 8.60 8.54 2f2gA1 GLU 90 HA 0.15 0.00 0.52 -0.75 4.29 4.20 2f2gA1 GLU 90 HB2 0.14 0.13 0.20 -0.04 2.09 2.52 2f2gA1 GLU 90 HB3 0.11 -0.06 0.02 -0.04 1.99 2.02 2f2gA1 GLU 90 HG2 0.08 -0.06 0.06 -0.04 2.34 2.38 2f2gA1 GLU 90 HG3 0.11 0.06 0.10 -0.04 2.34 2.57 2f2gA1 TRP 91 H 0.35 0.67 -0.06 -0.55 7.97 8.39 2f2gA1 TRP 91 HA 0.05 -0.03 0.50 -0.75 4.62 4.39 2f2gA1 TRP 91 HB2 -0.03 0.03 0.12 -0.04 3.23 3.31 2f2gA1 TRP 91 HB3 -0.01 0.18 0.21 -0.04 3.23 3.56 2f2gA1 TRP 91 HD1 -0.01 0.00 -0.00 -0.04 7.22 7.17 2f2gA1 TRP 91 HE1 0.06 -0.07 -0.05 -0.04 10.20 10.09 2f2gA1 TRP 91 HE3 -0.53 0.14 -0.09 -0.04 7.59 7.06 2f2gA1 TRP 91 HZ2 0.19 -0.27 -0.30 -0.04 7.44 7.02 2f2gA1 TRP 91 HZ3 -0.71 0.05 -0.07 -0.04 7.13 6.36 2f2gA1 TRP 91 HH2 0.57 -0.04 -0.09 -0.04 7.19 7.59 2f2gA1 PHE 92 H 0.62 0.77 -0.01 -0.55 8.34 9.17 2f2gA1 PHE 92 HA -0.16 -0.05 0.48 -0.75 4.62 4.13 2f2gA1 PHE 92 HB2 0.24 0.15 0.22 -0.04 3.15 3.72 2f2gA1 PHE 92 HB3 -0.28 -0.03 -0.01 -0.04 3.06 2.69 2f2gA1 PHE 92 HD2 0.25 0.07 -0.06 -0.04 7.28 7.50 2f2gA1 PHE 92 HE2 0.12 0.01 -0.05 -0.04 7.38 7.41 2f2gA1 PHE 92 HZ 0.22 0.01 -0.15 -0.04 7.32 7.36 2f2gA1 LYS 93 H 0.18 0.56 -0.17 -0.55 8.42 8.44 2f2gA1 LYS 93 HA 0.28 -0.00 0.48 -0.75 4.32 4.32 2f2gA1 LYS 93 HB2 0.09 0.14 0.18 -0.04 1.87 2.24 2f2gA1 LYS 93 HB3 0.08 -0.07 0.06 -0.04 1.79 1.82 2f2gA1 LYS 93 HG2 0.06 -0.07 0.05 -0.04 1.46 1.45 2f2gA1 LYS 93 HG3 0.09 0.19 0.10 -0.04 1.46 1.79 2f2gA1 LYS 93 HD2 0.12 0.01 -0.04 -0.04 1.69 1.75 2f2gA1 LYS 93 HD3 0.09 -0.05 0.01 -0.04 1.68 1.70 2f2gA1 LYS 93 HE2 0.17 -0.04 -0.01 -0.04 2.99 3.07 2f2gA1 LYS 93 HE3 0.21 0.03 -0.04 -0.04 2.99 3.14 2f2gA1 ARG 94 H -0.01 0.52 -0.10 -0.55 8.46 8.32 2f2gA1 ARG 94 HA -0.06 -0.00 0.50 -0.75 4.34 4.03 2f2gA1 ARG 94 HB2 -0.16 0.14 0.19 -0.04 1.90 2.03 2f2gA1 ARG 94 HB3 -0.09 -0.08 0.05 -0.04 1.80 1.64 2f2gA1 ARG 94 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.62 2f2gA1 ARG 94 HG3 0.03 0.25 0.06 -0.04 1.67 1.98 2f2gA1 ARG 94 HD2 0.00 -0.04 0.01 -0.04 3.22 3.16 2f2gA1 ARG 94 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2f2gA1 GLU 95 H -0.35 0.63 -0.10 -0.55 8.60 8.23 2f2gA1 GLU 95 HA -0.07 -0.02 0.51 -0.75 4.29 3.96 2f2gA1 GLU 95 HB2 -0.31 0.16 0.15 -0.04 2.09 2.05 2f2gA1 GLU 95 HB3 0.10 -0.07 -0.00 -0.04 1.99 1.97 2f2gA1 GLU 95 HG2 -1.69 0.24 0.02 -0.04 2.34 0.87 2f2gA1 GLU 95 HG3 -2.28 -0.05 -0.06 -0.04 2.34 -0.09 2f2gA1 GLY 96 H 0.03 0.62 -0.09 -0.55 8.43 8.44 2f2gA1 GLY 96 HA2 -0.27 -0.04 0.37 -0.51 4.01 3.55 2f2gA1 GLY 96 HA3 -0.58 0.10 0.36 -0.51 4.01 3.38 2f2gA1 SER 97 H -0.09 0.43 -0.24 -0.55 8.46 8.01 2f2gA1 SER 97 HA -0.11 0.02 0.47 -0.75 4.49 4.12 2f2gA1 SER 97 HB2 -0.07 -0.02 0.12 -0.04 3.95 3.94 2f2gA1 SER 97 HB3 -0.08 0.11 0.20 -0.04 3.93 4.12 2f2gA1 LYS 98 H -0.15 0.46 -0.06 -0.55 8.42 8.11 2f2gA1 LYS 98 HA -0.24 0.07 0.49 -0.75 4.32 3.89 2f2gA1 LYS 98 HB2 -0.48 -0.05 0.13 -0.04 1.87 1.42 2f2gA1 LYS 98 HB3 -0.27 0.01 0.14 -0.04 1.79 1.63 2f2gA1 LYS 98 HG2 -0.30 0.13 0.18 -0.04 1.46 1.43 2f2gA1 LYS 98 HG3 -1.28 0.03 -0.08 -0.04 1.46 0.10 2f2gA1 LYS 98 HD2 -0.42 -0.09 -0.01 -0.04 1.69 1.14 2f2gA1 LYS 98 HD3 -0.54 -0.02 0.01 -0.04 1.68 1.08 2f2gA1 LYS 98 HE2 -0.18 -0.01 0.00 -0.04 2.99 2.77 2f2gA1 LYS 98 HE3 -0.17 0.11 -0.09 -0.04 2.99 2.80 2f2gA1 TRP 99 H 0.04 0.42 -0.30 -0.55 7.97 7.58 2f2gA1 TRP 99 HA 0.00 0.12 0.66 -0.75 4.62 4.65 2f2gA1 TRP 99 HB2 0.02 0.13 0.01 -0.04 3.23 3.35 2f2gA1 TRP 99 HB3 0.12 -0.06 0.08 -0.04 3.23 3.32 2f2gA1 TRP 99 HD1 0.10 0.09 0.05 -0.04 7.22 7.41 2f2gA1 TRP 99 HE1 0.00 -0.10 -0.01 -0.04 10.20 10.05 2f2gA1 TRP 99 HE3 0.05 0.05 0.01 -0.04 7.59 7.66 2f2gA1 TRP 99 HZ2 -0.14 -0.11 0.00 -0.04 7.44 7.15 2f2gA1 TRP 99 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.06 2f2gA1 TRP 99 HH2 -0.09 -0.01 -0.02 -0.04 7.19 7.03 2f2gA1 ASP 100 H -0.01 0.28 -0.44 -0.55 8.40 7.69 2f2gA1 ASP 100 HA -0.06 0.06 0.31 -0.75 4.63 4.18 2f2gA1 ASP 100 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 2f2gA1 ASP 100 HB3 -0.01 -0.08 0.19 -0.04 2.70 2.75 2f2gA1 VAL 101 H -0.15 0.64 0.03 -0.55 8.24 8.21 2f2gA1 VAL 101 HA -0.13 0.15 0.82 -0.75 4.13 4.23 2f2gA1 VAL 101 HB -0.38 -0.07 0.08 -0.04 2.12 1.71 2f2gA1 VAL 101 HG13 -0.19 -0.01 -0.16 -0.04 0.97 0.57 2f2gA1 VAL 101 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.74 2f2gA1 ASP 102 H -0.14 0.23 -0.03 -0.55 8.40 7.91 2f2gA1 ASP 102 HA -0.22 0.11 0.66 -0.75 4.63 4.42 2f2gA1 ASP 102 HB2 -0.08 0.08 -0.00 -0.04 2.71 2.67 2f2gA1 ASP 102 HB3 -0.06 0.03 0.14 -0.04 2.70 2.77 2f2gA1 PHE 103 H -0.27 0.25 0.14 -0.55 8.34 7.91 2f2gA1 PHE 103 HA -0.01 0.10 0.31 -0.75 4.62 4.27 2f2gA1 PHE 103 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.12 2f2gA1 PHE 103 HB3 0.15 0.06 0.05 -0.04 3.06 3.28 2f2gA1 PHE 103 HD2 -0.22 -0.01 0.00 -0.04 7.28 7.01 2f2gA1 PHE 103 HE2 -0.22 0.01 -0.19 -0.04 7.38 6.95 2f2gA1 PHE 103 HZ -0.10 0.06 -0.01 -0.04 7.32 7.23 2f2gA1 SER 104 H 0.08 0.02 -0.25 -0.55 8.46 7.77 2f2gA1 SER 104 HA 0.10 0.15 0.42 -0.75 4.49 4.41 2f2gA1 SER 104 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 2f2gA1 SER 104 HB3 0.07 -0.03 0.06 -0.04 3.93 3.99 2f2gA1 THR 105 H 0.03 0.22 -0.38 -0.55 8.28 7.60 2f2gA1 THR 105 HA 0.02 0.26 0.97 -0.75 4.39 4.89 2f2gA1 THR 105 HB 0.00 -0.01 0.12 -0.04 4.32 4.38 2f2gA1 THR 105 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 2f2gA1 VAL 106 H 0.08 0.19 -0.23 -0.55 8.24 7.73 2f2gA1 VAL 106 HA 0.03 -0.01 0.51 -0.75 4.13 3.90 2f2gA1 VAL 106 HB 0.13 0.13 0.09 -0.04 2.12 2.43 2f2gA1 VAL 106 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.62 2f2gA1 VAL 106 HG23 0.13 0.01 -0.01 -0.04 0.95 1.03 2f2gA1 VAL 107 H 0.01 0.11 0.15 -0.55 8.24 7.96 2f2gA1 VAL 107 HA 0.01 0.20 0.73 -0.75 4.13 4.31 2f2gA1 VAL 107 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 2f2gA1 VAL 107 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2f2gA1 VAL 107 HG23 0.00 0.02 0.00 -0.04 0.95 0.94 2f2gA1 PRO 108 HA -0.01 0.02 0.51 -0.51 4.44 4.45 2f2gA1 PRO 108 HB2 0.02 -0.01 -0.07 -0.04 2.28 2.17 2f2gA1 PRO 108 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2f2gA1 PRO 108 HG2 0.01 -0.02 0.08 -0.04 2.03 2.07 2f2gA1 PRO 108 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2f2gA1 PRO 108 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2f2gA1 PRO 108 HD3 0.01 0.26 0.10 -0.04 3.65 3.99 2f2gA1 GLN 109 H -0.05 0.10 0.22 -0.55 8.47 8.19 2f2gA1 GLN 109 HA -0.02 0.18 0.51 -0.75 4.36 4.27 2f2gA1 GLN 109 HB2 -0.10 -0.02 0.12 -0.04 2.15 2.11 2f2gA1 GLN 109 HB3 -0.05 -0.06 0.16 -0.04 2.02 2.03 2f2gA1 GLN 109 HG2 -0.06 0.13 0.11 -0.04 2.40 2.54 2f2gA1 GLN 109 HG3 -0.08 0.07 0.06 -0.04 2.39 2.40 2f2gA1 GLN 109 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.80 2f2gA1 GLN 109 HE22 -0.02 0.37 -0.12 -0.04 7.69 7.88 2f2gA1 ARG 110 H -0.02 0.21 0.16 -0.55 8.46 8.26 2f2gA1 ARG 110 HA 0.01 0.08 0.35 -0.75 4.34 4.02 2f2gA1 ARG 110 HB2 -0.00 0.05 0.14 -0.04 1.90 2.04 2f2gA1 ARG 110 HB3 -0.01 0.01 0.13 -0.04 1.80 1.88 2f2gA1 ARG 110 HG2 0.00 0.02 -0.28 -0.04 1.67 1.37 2f2gA1 ARG 110 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.62 2f2gA1 ARG 110 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2f2gA1 ARG 110 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 2f2gA1 ALA 111 H -0.02 0.16 -0.13 -0.55 8.40 7.86 2f2gA1 ALA 111 HA 0.04 0.06 0.38 -0.75 4.34 4.06 2f2gA1 ALA 111 HB3 0.00 0.04 -0.14 -0.04 1.41 1.27 2f2gA1 ASN 112 H -0.00 0.13 -0.34 -0.55 8.53 7.77 2f2gA1 ASN 112 HA 0.35 0.09 0.46 -0.75 4.76 4.90 2f2gA1 ASN 112 HB2 -0.08 -0.06 0.11 -0.04 2.88 2.81 2f2gA1 ASN 112 HB3 0.04 0.05 0.04 -0.04 2.79 2.87 2f2gA1 ASN 112 HD21 0.13 0.28 0.11 -0.04 7.03 7.51 2f2gA1 ASN 112 HD22 -0.01 -0.10 0.08 -0.04 7.74 7.67 2f2gA1 GLN 113 H 0.06 0.54 -0.08 -0.55 8.47 8.44 2f2gA1 GLN 113 HA 0.08 0.05 0.53 -0.75 4.36 4.27 2f2gA1 GLN 113 HB2 0.04 0.05 0.06 -0.04 2.15 2.26 2f2gA1 GLN 113 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 2f2gA1 GLN 113 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.32 2f2gA1 GLN 113 HG3 0.03 0.01 -0.18 -0.04 2.39 2.21 2f2gA1 GLN 113 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.82 2f2gA1 GLN 113 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2f2gA1 GLU 114 H 0.08 0.66 -0.11 -0.55 8.60 8.69 2f2gA1 GLU 114 HA 0.07 -0.01 0.43 -0.75 4.29 4.03 2f2gA1 GLU 114 HB2 0.05 0.16 0.18 -0.04 2.09 2.44 2f2gA1 GLU 114 HB3 0.02 0.03 -0.10 -0.04 1.99 1.90 2f2gA1 GLU 114 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2f2gA1 GLU 114 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2f2gA1 TYR 115 H 0.27 0.47 -0.21 -0.55 8.29 8.27 2f2gA1 TYR 115 HA 0.15 0.01 0.42 -0.75 4.56 4.39 2f2gA1 TYR 115 HB2 0.21 0.23 0.20 -0.04 3.06 3.66 2f2gA1 TYR 115 HB3 0.34 0.04 0.09 -0.04 2.98 3.41 2f2gA1 TYR 115 HD2 0.15 -0.03 0.02 -0.04 7.15 7.24 2f2gA1 TYR 115 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.64 2f2gA1 GLY 116 H 0.25 0.56 -0.14 -0.55 8.43 8.55 2f2gA1 GLY 116 HA2 0.07 0.01 0.36 -0.51 4.01 3.93 2f2gA1 GLY 116 HA3 0.09 0.07 0.31 -0.51 4.01 3.96 2f2gA1 ARG 117 H 0.13 0.55 -0.14 -0.55 8.46 8.44 2f2gA1 ARG 117 HA 0.06 0.03 0.54 -0.75 4.34 4.22 2f2gA1 ARG 117 HB2 0.06 -0.01 0.10 -0.04 1.90 2.01 2f2gA1 ARG 117 HB3 0.10 0.10 0.14 -0.04 1.80 2.10 2f2gA1 ARG 117 HG2 0.08 0.00 -0.16 -0.04 1.67 1.56 2f2gA1 ARG 117 HG3 0.05 -0.03 0.07 -0.04 1.67 1.71 2f2gA1 ARG 117 HD2 0.05 0.00 -0.02 -0.04 3.22 3.22 2f2gA1 ARG 117 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 2f2gA1 PHE 118 H 0.28 0.50 -0.24 -0.55 8.34 8.32 2f2gA1 PHE 118 HA 0.02 -0.02 0.37 -0.75 4.62 4.23 2f2gA1 PHE 118 HB2 0.01 0.02 0.10 -0.04 3.15 3.23 2f2gA1 PHE 118 HB3 0.11 0.16 0.17 -0.04 3.06 3.46 2f2gA1 PHE 118 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 2f2gA1 PHE 118 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 2f2gA1 PHE 118 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2f2gA1 LEU 119 H 0.18 0.58 -0.06 -0.55 8.37 8.52 2f2gA1 LEU 119 HA -0.40 -0.01 0.50 -0.75 4.35 3.69 2f2gA1 LEU 119 HB2 -0.03 0.12 0.09 -0.04 1.64 1.78 2f2gA1 LEU 119 HB3 -0.14 -0.04 0.00 -0.04 1.64 1.42 2f2gA1 LEU 119 HG 0.13 0.18 -0.03 -0.04 1.64 1.88 2f2gA1 LEU 119 HD13 -0.27 -0.02 -0.14 -0.04 0.93 0.46 2f2gA1 LEU 119 HD23 -0.34 -0.03 -0.02 -0.04 0.89 0.46 2f2gA1 GLU 120 H 0.00 0.44 -0.27 -0.55 8.60 8.22 2f2gA1 GLU 120 HA 0.01 0.00 0.41 -0.75 4.29 3.96 2f2gA1 GLU 120 HB2 0.02 0.13 0.21 -0.04 2.09 2.41 2f2gA1 GLU 120 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 2f2gA1 GLU 120 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 2f2gA1 GLU 120 HG3 0.01 0.19 0.09 -0.04 2.34 2.59 2f2gA1 ASP 121 H -0.05 0.43 -0.16 -0.55 8.40 8.06 2f2gA1 ASP 121 HA -0.02 -0.05 0.32 -0.75 4.63 4.13 2f2gA1 ASP 121 HB2 -0.15 0.16 0.13 -0.04 2.71 2.81 2f2gA1 ASP 121 HB3 -0.04 -0.09 -0.01 -0.04 2.70 2.51 2f2gA1 LEU 122 H -0.23 0.37 -0.36 -0.55 8.37 7.60 2f2gA1 LEU 122 HA -0.06 0.02 0.51 -0.75 4.35 4.07 2f2gA1 LEU 122 HB2 -0.22 0.17 0.16 -0.04 1.64 1.71 2f2gA1 LEU 122 HB3 0.15 -0.10 0.10 -0.04 1.64 1.75 2f2gA1 LEU 122 HG -0.85 0.15 -0.02 -0.04 1.64 0.88 2f2gA1 LEU 122 HD13 -0.46 -0.04 -0.04 -0.04 0.93 0.35 2f2gA1 LEU 122 HD23 -0.13 -0.03 -0.09 -0.04 0.89 0.60 2f2gA1 SER 124 HA 0.01 -0.10 0.34 -0.75 4.49 3.99 2f2gA1 SER 124 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 2f2gA1 SER 124 HB3 0.01 0.20 0.08 -0.04 3.93 4.18 2f2gA1 SER 125 H 0.01 0.10 0.14 -0.55 8.46 8.16 2f2gA1 SER 125 HA 0.02 0.20 0.54 -0.75 4.49 4.49 2f2gA1 SER 125 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 2f2gA1 SER 125 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2f2gA1 GLU 126 H 0.02 0.03 -0.46 -0.55 8.60 7.64 2f2gA1 GLU 126 HA 0.02 0.07 0.51 -0.75 4.29 4.13 2f2gA1 GLU 126 HB2 0.02 0.07 -0.02 -0.04 2.09 2.12 2f2gA1 GLU 126 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2f2gA1 GLU 126 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2f2gA1 GLU 126 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 2f2gA1 VAL 127 H 0.03 0.48 -0.32 -0.55 8.24 7.88 2f2gA1 VAL 127 HA 0.04 -0.03 0.59 -0.75 4.13 3.97 2f2gA1 VAL 127 HB 0.05 0.23 0.01 -0.04 2.12 2.36 2f2gA1 VAL 127 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 2f2gA1 VAL 127 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2f2gA1 LYS 128 H 0.06 0.05 0.15 -0.55 8.42 8.12 2f2gA1 LYS 128 HA 0.09 0.16 0.41 -0.75 4.32 4.22 2f2gA1 LYS 128 HB2 0.07 -0.06 0.14 -0.04 1.87 1.98 2f2gA1 LYS 128 HB3 0.09 -0.02 0.08 -0.04 1.79 1.89 2f2gA1 LYS 128 HG2 0.05 0.06 0.07 -0.04 1.46 1.60 2f2gA1 LYS 128 HG3 0.05 -0.08 0.05 -0.04 1.46 1.45 2f2gA1 LYS 128 HD2 0.06 -0.04 0.03 -0.04 1.69 1.70 2f2gA1 LYS 128 HD3 0.06 0.12 -0.18 -0.04 1.68 1.64 2f2gA1 LYS 128 HE2 0.04 -0.09 0.01 -0.04 2.99 2.91 2f2gA1 LYS 128 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2f2gA1 TYR 129 H 0.20 0.15 0.20 -0.55 8.29 8.28 2f2gA1 TYR 129 HA 0.04 0.10 0.38 -0.75 4.56 4.33 2f2gA1 TYR 129 HB2 0.02 0.03 0.20 -0.04 3.06 3.27 2f2gA1 TYR 129 HB3 0.03 -0.01 0.16 -0.04 2.98 3.12 2f2gA1 TYR 129 HD2 0.02 -0.03 0.01 -0.04 7.15 7.11 2f2gA1 TYR 129 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2f2gA1 PRO 130 HA -0.08 0.08 0.36 -0.51 4.44 4.29 2f2gA1 PRO 130 HB2 0.08 -0.01 -0.14 -0.04 2.28 2.17 2f2gA1 PRO 130 HB3 0.06 0.04 -0.12 -0.04 2.02 1.96 2f2gA1 PRO 130 HG2 0.09 -0.02 -0.00 -0.04 2.03 2.06 2f2gA1 PRO 130 HG3 0.12 0.09 0.01 -0.04 2.03 2.21 2f2gA1 PRO 130 HD2 0.12 -0.03 -0.17 -0.04 3.68 3.56 2f2gA1 PRO 130 HD3 0.23 0.10 0.13 -0.04 3.65 4.07 2f2gA1 VAL 131 H 0.06 0.34 -0.43 -0.55 8.24 7.65 2f2gA1 VAL 131 HA 0.11 0.02 0.54 -0.75 4.13 4.05 2f2gA1 VAL 131 HB 0.07 0.19 0.10 -0.04 2.12 2.44 2f2gA1 VAL 131 HG13 0.07 0.00 -0.16 -0.04 0.97 0.84 2f2gA1 VAL 131 HG23 0.07 -0.05 -0.06 -0.04 0.95 0.87 2f2gA1 ILE 132 H 0.05 0.42 -0.05 -0.55 8.25 8.12 2f2gA1 ILE 132 HA 0.19 0.02 0.28 -0.75 4.18 3.92 2f2gA1 ILE 132 HB 0.02 0.11 0.13 -0.04 1.89 2.11 2f2gA1 ILE 132 HG12 0.15 0.18 0.04 -0.04 1.49 1.82 2f2gA1 ILE 132 HG13 0.09 -0.15 -0.09 -0.04 1.21 1.03 2f2gA1 ILE 132 HG23 0.01 -0.02 0.08 -0.04 0.93 0.96 2f2gA1 ILE 132 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 2f2gA1 THR 134 HA 0.31 -0.15 0.33 -0.75 4.39 4.13 2f2gA1 THR 134 HB 0.22 0.15 0.17 -0.04 4.32 4.81 2f2gA1 THR 134 HG23 0.35 -0.02 -0.11 -0.04 1.22 1.41 2f2gA1 ALA 135 H 0.26 0.66 -0.45 -0.55 8.40 8.32 2f2gA1 ALA 135 HA 0.28 -0.02 0.45 -0.75 4.34 4.30 2f2gA1 ALA 135 HB3 0.25 0.04 0.06 -0.04 1.41 1.71 2f2gA1 PHE 136 H 0.51 0.66 0.28 -0.55 8.34 9.24 2f2gA1 PHE 136 HA 0.54 0.03 0.39 -0.75 4.62 4.83 2f2gA1 PHE 136 HB2 0.23 0.11 0.12 -0.04 3.15 3.57 2f2gA1 PHE 136 HB3 0.19 -0.01 0.04 -0.04 3.06 3.24 2f2gA1 PHE 136 HD2 0.28 0.02 -0.02 -0.04 7.28 7.51 2f2gA1 PHE 136 HE2 0.17 -0.01 -0.06 -0.04 7.38 7.44 2f2gA1 PHE 136 HZ 0.30 -0.03 -0.01 -0.04 7.32 7.53 2f2gA1 TRP 137 H 0.39 0.19 -0.19 -0.55 7.97 7.81 2f2gA1 TRP 137 HA -0.23 -0.01 0.38 -0.75 4.62 4.01 2f2gA1 TRP 137 HB2 -0.04 -0.01 -0.06 -0.04 3.23 3.08 2f2gA1 TRP 137 HB3 0.05 0.14 0.11 -0.04 3.23 3.48 2f2gA1 TRP 137 HD1 -0.13 0.02 0.03 -0.04 7.22 7.10 2f2gA1 TRP 137 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.08 2f2gA1 TRP 137 HE3 0.11 0.19 -0.02 -0.04 7.59 7.82 2f2gA1 TRP 137 HZ2 0.02 0.00 -0.08 -0.04 7.44 7.34 2f2gA1 TRP 137 HZ3 0.13 0.02 -0.06 -0.04 7.13 7.17 2f2gA1 TRP 137 HH2 0.02 0.01 -0.10 -0.04 7.19 7.07 2f2gA1 ALA 138 H 0.27 0.64 -0.24 -0.55 8.40 8.52 2f2gA1 ALA 138 HA -1.09 -0.06 0.22 -0.75 4.34 2.66 2f2gA1 ALA 138 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 2f2gA1 ILE 139 H 0.08 0.62 -0.02 -0.55 8.25 8.38 2f2gA1 ILE 139 HA -0.06 0.03 0.47 -0.75 4.18 3.87 2f2gA1 ILE 139 HB 0.25 0.06 0.13 -0.04 1.89 2.28 2f2gA1 ILE 139 HG12 0.24 -0.04 0.03 -0.04 1.49 1.68 2f2gA1 ILE 139 HG13 0.22 0.14 0.12 -0.04 1.21 1.65 2f2gA1 ILE 139 HG23 -0.46 -0.02 -0.08 -0.04 0.93 0.33 2f2gA1 ILE 139 HD13 0.30 -0.02 -0.06 -0.04 0.88 1.05 2f2gA1 GLU 140 H -0.08 0.49 -0.15 -0.55 8.60 8.31 2f2gA1 GLU 140 HA 0.20 0.01 0.45 -0.75 4.29 4.20 2f2gA1 GLU 140 HB2 -0.26 0.10 0.18 -0.04 2.09 2.07 2f2gA1 GLU 140 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2f2gA1 GLU 140 HG2 0.05 0.13 0.08 -0.04 2.34 2.55 2f2gA1 GLU 140 HG3 -0.31 -0.06 -0.01 -0.04 2.34 1.92 2f2gA1 ALA 141 H -0.60 0.74 0.03 -0.55 8.40 8.03 2f2gA1 ALA 141 HA -0.19 -0.06 0.34 -0.75 4.34 3.68 2f2gA1 ALA 141 HB3 -1.03 0.00 0.04 -0.04 1.41 0.38 2f2gA1 VAL 142 H -0.21 0.67 -0.15 -0.55 8.24 8.00 2f2gA1 VAL 142 HA -0.10 0.01 0.52 -0.75 4.13 3.81 2f2gA1 VAL 142 HB -0.06 0.12 0.03 -0.04 2.12 2.16 2f2gA1 VAL 142 HG13 -0.12 0.02 -0.03 -0.04 0.97 0.80 2f2gA1 VAL 142 HG23 -0.06 0.03 0.06 -0.04 0.95 0.95 2f2gA1 TYR 143 H 0.19 0.38 -0.20 -0.55 8.29 8.12 2f2gA1 TYR 143 HA 0.01 0.07 0.65 -0.75 4.56 4.55 2f2gA1 TYR 143 HB2 -0.03 0.14 0.17 -0.04 3.06 3.30 2f2gA1 TYR 143 HB3 -0.20 -0.07 0.01 -0.04 2.98 2.68 2f2gA1 TYR 143 HD2 -1.15 -0.04 -0.16 -0.04 7.15 5.76 2f2gA1 TYR 143 HE2 -0.17 0.02 -0.04 -0.04 6.85 6.62 2f2gA1 GLN 144 H 0.35 0.41 -0.05 -0.55 8.47 8.63 2f2gA1 GLN 144 HA 0.48 0.15 0.42 -0.75 4.36 4.65 2f2gA1 GLN 144 HB2 0.10 0.01 0.04 -0.04 2.15 2.27 2f2gA1 GLN 144 HB3 0.09 0.08 0.10 -0.04 2.02 2.25 2f2gA1 GLN 144 HG2 0.21 0.02 -0.04 -0.04 2.40 2.55 2f2gA1 GLN 144 HG3 -0.00 -0.05 -0.03 -0.04 2.39 2.27 2f2gA1 GLN 144 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 2f2gA1 GLN 144 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.67 2f2gA1 GLU 145 H 0.07 0.63 -0.11 -0.55 8.60 8.64 2f2gA1 GLU 145 HA 0.04 -0.04 0.47 -0.75 4.29 4.01 2f2gA1 GLU 145 HB2 0.09 -0.05 0.10 -0.04 2.09 2.18 2f2gA1 GLU 145 HB3 -0.11 0.13 0.15 -0.04 1.99 2.13 2f2gA1 GLU 145 HG2 -0.20 0.00 -0.04 -0.04 2.34 2.06 2f2gA1 GLU 145 HG3 -0.09 0.09 -0.11 -0.04 2.34 2.19 2f2gA1 SER 146 H -0.06 0.52 -0.16 -0.55 8.46 8.21 2f2gA1 SER 146 HA -0.25 0.26 0.27 -0.75 4.49 4.02 2f2gA1 SER 146 HB2 -0.39 0.12 -0.19 -0.04 3.95 3.45 2f2gA1 SER 146 HB3 -0.24 0.14 0.12 -0.04 3.93 3.91 2f2gA1 PHE 147 H 0.10 0.46 -0.36 -0.55 8.34 7.98 2f2gA1 PHE 147 HA -0.07 0.06 0.70 -0.75 4.62 4.56 2f2gA1 PHE 147 HB2 0.06 0.30 -0.10 -0.04 3.15 3.38 2f2gA1 PHE 147 HB3 0.03 -0.20 -0.07 -0.04 3.06 2.79 2f2gA1 PHE 147 HD2 -0.27 0.12 -0.02 -0.04 7.28 7.07 2f2gA1 PHE 147 HE2 -0.88 -0.04 -0.10 -0.04 7.38 6.32 2f2gA1 PHE 147 HZ -0.59 -0.03 -0.08 -0.04 7.32 6.57 2f2gA1 ALA 148 H 0.03 0.42 -0.41 -0.55 8.40 7.88 2f2gA1 ALA 148 HA -0.04 -0.04 0.51 -0.75 4.34 4.01 2f2gA1 ALA 148 HB3 -0.15 0.05 0.14 -0.04 1.41 1.42 2f2gA1 HIS 149 H -0.20 0.12 0.24 -0.55 8.41 8.02 2f2gA1 HIS 149 HA 0.04 -0.07 0.38 -0.75 4.63 4.22 2f2gA1 HIS 149 HB2 0.03 0.26 0.07 -0.04 3.26 3.59 2f2gA1 HIS 149 HB3 0.02 -0.12 0.19 -0.04 3.20 3.26 2f2gA1 HIS 149 HD2 0.03 0.12 -0.14 -0.04 6.97 6.93 2f2gA1 HIS 149 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2f2gA1 CYS 150 H 0.07 0.44 -0.21 -0.55 8.50 8.25 2f2gA1 CYS 150 HA -0.02 0.13 0.21 -0.75 4.58 4.14 2f2gA1 CYS 150 HB2 0.03 -0.09 0.05 -0.04 2.97 2.92 2f2gA1 CYS 150 HB3 0.09 0.18 0.07 -0.04 2.97 3.27 2f2gA1 LEU 151 H 0.05 0.10 -0.16 -0.55 8.37 7.82 2f2gA1 LEU 151 HA -0.00 0.09 0.42 -0.75 4.35 4.10 2f2gA1 LEU 151 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 2f2gA1 LEU 151 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 2f2gA1 LEU 151 HG 0.03 0.03 -0.25 -0.04 1.64 1.42 2f2gA1 LEU 151 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 2f2gA1 LEU 151 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 2f2gA1 GLU 152 H 0.06 0.07 -0.17 -0.55 8.60 8.01 2f2gA1 GLU 152 HA 0.02 0.08 0.44 -0.75 4.29 4.07 2f2gA1 GLU 152 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 2f2gA1 GLU 152 HB3 0.07 -0.06 0.12 -0.04 1.99 2.08 2f2gA1 GLU 152 HG2 0.01 0.10 -0.19 -0.04 2.34 2.22 2f2gA1 GLU 152 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 2f2gA1 ASP 153 H 0.03 0.65 -0.01 -0.55 8.40 8.53 2f2gA1 ASP 153 HA -0.01 0.03 0.48 -0.75 4.63 4.38 2f2gA1 ASP 153 HB2 -0.06 0.04 0.09 -0.04 2.71 2.74 2f2gA1 ASP 153 HB3 -0.08 -0.03 -0.04 -0.04 2.70 2.51 2f2gA1 GLY 154 H -0.04 0.55 -0.19 -0.55 8.43 8.20 2f2gA1 GLY 154 HA2 -0.07 -0.00 0.39 -0.51 4.01 3.82 2f2gA1 GLY 154 HA3 -0.05 0.03 0.31 -0.51 4.01 3.80 2f2gA1 ASN 155 H -0.01 0.52 -0.17 -0.55 8.53 8.33 2f2gA1 ASN 155 HA -0.00 0.02 0.46 -0.75 4.76 4.48 2f2gA1 ASN 155 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 2f2gA1 ASN 155 HB3 0.00 0.00 0.05 -0.04 2.79 2.80 2f2gA1 ASN 155 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 2f2gA1 ASN 155 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2f2gA1 LYS 156 H -0.01 0.34 -0.59 -0.55 8.42 7.60 2f2gA1 LYS 156 HA -0.01 0.05 0.63 -0.75 4.32 4.24 2f2gA1 LYS 156 HB2 -0.01 0.18 0.11 -0.04 1.87 2.11 2f2gA1 LYS 156 HB3 -0.01 -0.11 0.13 -0.04 1.79 1.76 2f2gA1 LYS 156 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.36 2f2gA1 LYS 156 HG3 -0.01 0.13 0.01 -0.04 1.46 1.55 2f2gA1 LYS 156 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2f2gA1 LYS 156 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2f2gA1 LYS 156 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2f2gA1 LYS 156 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2f2gA1 THR 157 H -0.02 0.39 -0.29 -0.55 8.28 7.81 2f2gA1 THR 157 HA -0.01 0.11 0.85 -0.75 4.39 4.59 2f2gA1 THR 157 HB -0.02 -0.07 0.19 -0.04 4.32 4.37 2f2gA1 THR 157 HG23 -0.05 0.04 -0.00 -0.04 1.22 1.17 2f2gA1 PRO 158 HA 0.00 0.13 0.47 -0.51 4.44 4.53 2f2gA1 PRO 158 HB2 0.00 -0.03 -0.04 -0.04 2.28 2.17 2f2gA1 PRO 158 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2f2gA1 PRO 158 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 2f2gA1 PRO 158 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2f2gA1 PRO 158 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 2f2gA1 PRO 158 HD3 -0.01 0.18 0.27 -0.04 3.65 4.05 2f2gA1 VAL 159 H -0.00 0.23 -0.09 -0.55 8.24 7.83 2f2gA1 VAL 159 HA 0.01 0.17 0.65 -0.75 4.13 4.20 2f2gA1 VAL 159 HB 0.01 0.06 -0.10 -0.04 2.12 2.05 2f2gA1 VAL 159 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 2f2gA1 VAL 159 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 2f2gA1 GLU 160 H 0.01 0.25 0.09 -0.55 8.60 8.40 2f2gA1 GLU 160 HA -0.01 0.15 0.83 -0.75 4.29 4.50 2f2gA1 GLU 160 HB2 -0.02 -0.00 0.00 -0.04 2.09 2.02 2f2gA1 GLU 160 HB3 -0.02 0.24 -0.15 -0.04 1.99 2.02 2f2gA1 GLU 160 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.22 2f2gA1 GLU 160 HG3 0.00 -0.11 -0.24 -0.04 2.34 1.95 2f2gA1 LEU 161 H 0.00 0.19 0.12 -0.55 8.37 8.13 2f2gA1 LEU 161 HA 0.03 0.20 0.91 -0.75 4.35 4.74 2f2gA1 LEU 161 HB2 -0.12 0.00 0.06 -0.04 1.64 1.54 2f2gA1 LEU 161 HB3 -0.20 -0.09 0.05 -0.04 1.64 1.36 2f2gA1 LEU 161 HG -0.34 0.01 -0.05 -0.04 1.64 1.22 2f2gA1 LEU 161 HD13 -1.76 0.01 -0.03 -0.04 0.93 -0.89 2f2gA1 LEU 161 HD23 -0.10 0.01 -0.17 -0.04 0.89 0.59 2f2gA1 THR 162 H 0.09 0.15 0.13 -0.55 8.28 8.11 2f2gA1 THR 162 HA -0.09 0.22 0.39 -0.75 4.39 4.15 2f2gA1 THR 162 HB -0.24 0.01 -0.00 -0.04 4.32 4.04 2f2gA1 THR 162 HG23 0.02 0.04 -0.14 -0.04 1.22 1.11 2f2gA1 GLY 163 H 0.21 0.07 -0.00 -0.55 8.43 8.16 2f2gA1 GLY 163 HA2 0.38 0.10 0.26 -0.51 4.01 4.24 2f2gA1 GLY 163 HA3 0.62 0.10 0.29 -0.51 4.01 4.51 2f2gA1 ALA 164 H 0.45 0.12 -0.11 -0.55 8.40 8.32 2f2gA1 ALA 164 HA -0.15 0.10 0.39 -0.75 4.34 3.93 2f2gA1 ALA 164 HB3 0.53 0.04 0.00 -0.04 1.41 1.94 2f2gA1 CYS 165 H 0.07 0.11 -0.31 -0.55 8.50 7.82 2f2gA1 CYS 165 HA 0.00 0.09 0.43 -0.75 4.58 4.34 2f2gA1 CYS 165 HB2 0.04 0.06 0.04 -0.04 2.97 3.07 2f2gA1 CYS 165 HB3 -0.16 0.14 0.04 -0.04 2.97 2.95 2f2gA1 HIS 166 H -0.24 0.49 -0.19 -0.55 8.41 7.93 2f2gA1 HIS 166 HA -0.10 -0.01 0.48 -0.75 4.63 4.25 2f2gA1 HIS 166 HB2 -0.14 0.18 0.13 -0.04 3.26 3.40 2f2gA1 HIS 166 HB3 -0.14 -0.05 0.01 -0.04 3.20 2.98 2f2gA1 HIS 166 HD2 0.06 -0.06 -0.12 -0.04 6.97 6.80 2f2gA1 HIS 166 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 2f2gA1 ARG 167 H -0.50 0.33 -0.30 -0.55 8.46 7.43 2f2gA1 ARG 167 HA -0.78 0.01 0.34 -0.75 4.34 3.15 2f2gA1 ARG 167 HB2 -1.46 0.16 0.25 -0.04 1.90 0.81 2f2gA1 ARG 167 HB3 -2.75 -0.01 -0.05 -0.04 1.80 -1.05 2f2gA1 ARG 167 HG2 -1.46 0.03 0.01 -0.04 1.67 0.21 2f2gA1 ARG 167 HG3 -2.96 -0.05 -0.03 -0.04 1.67 -1.42 2f2gA1 ARG 167 HD2 -1.28 -0.01 -0.02 -0.04 3.22 1.88 2f2gA1 ARG 167 HD3 -1.12 0.00 0.02 -0.04 3.22 2.08 2f2gA1 TRP 168 H -0.51 0.45 0.06 -0.55 7.97 7.42 2f2gA1 TRP 168 HA -0.63 0.15 0.89 -0.75 4.62 4.27 2f2gA1 TRP 168 HB2 -1.09 0.03 -0.02 -0.04 3.23 2.11 2f2gA1 TRP 168 HB3 -0.22 0.05 -0.06 -0.04 3.23 2.96 2f2gA1 TRP 168 HD1 -1.48 -0.00 -0.04 -0.04 7.22 5.65 2f2gA1 TRP 168 HE1 -0.10 -0.00 -0.06 -0.04 10.20 9.99 2f2gA1 TRP 168 HE3 -1.20 0.11 0.01 -0.04 7.59 6.47 2f2gA1 TRP 168 HZ2 0.29 0.00 -0.06 -0.04 7.44 7.63 2f2gA1 TRP 168 HZ3 0.15 -0.11 -0.01 -0.04 7.13 7.12 2f2gA1 TRP 168 HH2 0.17 -0.01 -0.06 -0.04 7.19 7.25 2f2gA1 GLY 169 H -0.11 0.36 -0.10 -0.55 8.43 8.03 2f2gA1 GLY 169 HA2 0.17 0.19 0.64 -0.51 4.01 4.51 2f2gA1 GLY 169 HA3 0.08 0.02 0.41 -0.51 4.01 4.01 2f2gA1 ASN 170 H 0.03 0.14 -0.29 -0.55 8.53 7.86 2f2gA1 ASN 170 HA 0.06 0.09 0.34 -0.75 4.76 4.50 2f2gA1 ASN 170 HB2 0.02 -0.13 0.15 -0.04 2.88 2.89 2f2gA1 ASN 170 HB3 -0.00 0.24 0.13 -0.04 2.79 3.12 2f2gA1 ASN 170 HD21 -0.14 0.04 0.07 -0.04 7.03 6.96 2f2gA1 ASN 170 HD22 -0.15 0.68 0.20 -0.04 7.74 8.42 2f2gA1 ASP 171 H 0.05 0.16 0.19 -0.55 8.40 8.26 2f2gA1 ASP 171 HA 0.07 0.15 0.42 -0.75 4.63 4.52 2f2gA1 ASP 171 HB2 0.05 0.00 0.14 -0.04 2.71 2.85 2f2gA1 ASP 171 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 2f2gA1 GLY 172 H 0.06 0.09 -0.10 -0.55 8.43 7.93 2f2gA1 GLY 172 HA2 0.08 0.08 0.45 -0.51 4.01 4.11 2f2gA1 GLY 172 HA3 0.07 0.10 0.25 -0.51 4.01 3.92 2f2gA1 PHE 173 H 0.22 0.15 -0.28 -0.55 8.34 7.87 2f2gA1 PHE 173 HA 0.14 0.05 0.55 -0.75 4.62 4.61 2f2gA1 PHE 173 HB2 0.00 0.04 0.09 -0.04 3.15 3.24 2f2gA1 PHE 173 HB3 0.08 0.15 -0.03 -0.04 3.06 3.22 2f2gA1 PHE 173 HD2 0.17 0.10 -0.02 -0.04 7.28 7.49 2f2gA1 PHE 173 HE2 0.32 -0.01 -0.04 -0.04 7.38 7.61 2f2gA1 PHE 173 HZ 0.32 0.05 0.07 -0.04 7.32 7.71 2f2gA1 LYS 174 H 0.16 0.36 -0.21 -0.55 8.42 8.17 2f2gA1 LYS 174 HA -0.01 0.06 0.41 -0.75 4.32 4.02 2f2gA1 LYS 174 HB2 0.09 0.11 0.06 -0.04 1.87 2.09 2f2gA1 LYS 174 HB3 0.06 0.10 0.13 -0.04 1.79 2.03 2f2gA1 LYS 174 HG2 0.03 -0.04 -0.17 -0.04 1.46 1.24 2f2gA1 LYS 174 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 2f2gA1 LYS 174 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 2f2gA1 LYS 174 HD3 0.04 -0.04 0.00 -0.04 1.68 1.65 2f2gA1 LYS 174 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 2f2gA1 LYS 174 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.92 2f2gA1 GLN 175 H 0.06 0.56 -0.13 -0.55 8.47 8.41 2f2gA1 GLN 175 HA 0.02 0.01 0.44 -0.75 4.36 4.08 2f2gA1 GLN 175 HB2 0.07 0.06 0.12 -0.04 2.15 2.36 2f2gA1 GLN 175 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 2f2gA1 GLN 175 HG2 0.05 0.21 0.04 -0.04 2.40 2.66 2f2gA1 GLN 175 HG3 0.04 -0.05 0.00 -0.04 2.39 2.34 2f2gA1 GLN 175 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2f2gA1 GLN 175 HE22 0.04 -0.03 0.00 -0.04 7.69 7.66 2f2gA1 TYR 176 H 0.14 0.56 -0.12 -0.55 8.29 8.32 2f2gA1 TYR 176 HA 0.01 -0.01 0.44 -0.75 4.56 4.24 2f2gA1 TYR 176 HB2 0.04 0.04 0.13 -0.04 3.06 3.23 2f2gA1 TYR 176 HB3 -0.15 0.12 0.18 -0.04 2.98 3.09 2f2gA1 TYR 176 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.07 2f2gA1 TYR 176 HE2 0.12 0.10 0.02 -0.04 6.85 7.05 2f2gA1 CYS 177 H -0.23 0.68 -0.09 -0.55 8.50 8.31 2f2gA1 CYS 177 HA -0.29 -0.02 0.44 -0.75 4.58 3.95 2f2gA1 CYS 177 HB2 -0.16 0.16 0.11 -0.04 2.97 3.05 2f2gA1 CYS 177 HB3 -0.06 -0.07 -0.04 -0.04 2.97 2.76 2f2gA1 SER 178 H -0.04 0.55 -0.19 -0.55 8.46 8.23 2f2gA1 SER 178 HA 0.04 -0.01 0.51 -0.75 4.49 4.28 2f2gA1 SER 178 HB2 -0.00 0.15 0.17 -0.04 3.95 4.22 2f2gA1 SER 178 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2f2gA1 SER 179 H -0.09 0.56 -0.13 -0.55 8.46 8.25 2f2gA1 SER 179 HA -0.04 -0.01 0.41 -0.75 4.49 4.09 2f2gA1 SER 179 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2f2gA1 SER 179 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 2f2gA1 VAL 180 H -0.24 0.47 -0.15 -0.55 8.24 7.78 2f2gA1 VAL 180 HA -0.05 0.05 0.61 -0.75 4.13 3.99 2f2gA1 VAL 180 HB -0.17 0.11 0.14 -0.04 2.12 2.16 2f2gA1 VAL 180 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 2f2gA1 VAL 180 HG23 -0.61 0.04 -0.06 -0.04 0.95 0.28 2f2gA1 LYS 181 H 0.07 0.73 -0.01 -0.55 8.42 8.66 2f2gA1 LYS 181 HA -0.52 -0.03 0.50 -0.75 4.32 3.52 2f2gA1 LYS 181 HB2 0.02 0.14 0.17 -0.04 1.87 2.16 2f2gA1 LYS 181 HB3 -0.14 0.13 0.13 -0.04 1.79 1.88 2f2gA1 LYS 181 HG2 -0.53 -0.10 -0.05 -0.04 1.46 0.73 2f2gA1 LYS 181 HG3 -1.55 -0.02 0.04 -0.04 1.46 -0.11 2f2gA1 LYS 181 HD2 0.04 0.05 -0.03 -0.04 1.69 1.72 2f2gA1 LYS 181 HD3 -0.15 0.02 -0.02 -0.04 1.68 1.48 2f2gA1 LYS 181 HE2 -0.39 -0.12 -0.04 -0.04 2.99 2.40 2f2gA1 LYS 181 HE3 -0.52 0.01 -0.07 -0.04 2.99 2.37 2f2gA1 ASN 182 H -0.08 0.58 -0.18 -0.55 8.53 8.30 2f2gA1 ASN 182 HA -0.11 -0.02 0.40 -0.75 4.76 4.28 2f2gA1 ASN 182 HB2 -0.04 0.11 0.10 -0.04 2.88 3.01 2f2gA1 ASN 182 HB3 -0.04 -0.05 0.01 -0.04 2.79 2.66 2f2gA1 ASN 182 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.88 2f2gA1 ASN 182 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 2f2gA1 ILE 183 H -0.03 0.38 -0.29 -0.55 8.25 7.75 2f2gA1 ILE 183 HA 0.01 0.02 0.56 -0.75 4.18 4.01 2f2gA1 ILE 183 HB 0.04 0.13 0.19 -0.04 1.89 2.21 2f2gA1 ILE 183 HG12 0.05 -0.09 0.01 -0.04 1.49 1.43 2f2gA1 ILE 183 HG13 0.02 0.15 0.11 -0.04 1.21 1.45 2f2gA1 ILE 183 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.87 2f2gA1 ILE 183 HD13 0.09 -0.01 0.05 -0.04 0.88 0.97 2f2gA1 ALA 184 H -0.04 0.59 0.07 -0.55 8.40 8.48 2f2gA1 ALA 184 HA -0.04 0.07 0.48 -0.75 4.34 4.09 2f2gA1 ALA 184 HB3 -0.07 0.02 0.15 -0.04 1.41 1.47 2f2gA1 GLU 185 H -0.19 0.82 -0.15 -0.55 8.60 8.53 2f2gA1 GLU 185 HA -0.22 -0.10 0.33 -0.75 4.29 3.54 2f2gA1 GLU 185 HB2 -0.28 -0.00 0.11 -0.04 2.09 1.88 2f2gA1 GLU 185 HB3 -0.17 0.14 0.15 -0.04 1.99 2.07 2f2gA1 GLU 185 HG2 -0.17 0.03 0.01 -0.04 2.34 2.16 2f2gA1 GLU 185 HG3 -0.15 0.05 -0.14 -0.04 2.34 2.06 2f2gA1 ARG 186 H -0.07 0.48 -0.23 -0.55 8.46 8.09 2f2gA1 ARG 186 HA -0.05 -0.02 0.46 -0.75 4.34 3.99 2f2gA1 ARG 186 HB2 -0.03 0.03 0.16 -0.04 1.90 2.02 2f2gA1 ARG 186 HB3 -0.00 0.13 0.20 -0.04 1.80 2.09 2f2gA1 ARG 186 HG2 0.01 -0.01 -0.21 -0.04 1.67 1.42 2f2gA1 ARG 186 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 2f2gA1 ARG 186 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 2f2gA1 ARG 186 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2f2gA1 CYS 187 H -0.01 0.56 -0.10 -0.55 8.50 8.40 2f2gA1 CYS 187 HA 0.05 0.01 0.44 -0.75 4.58 4.33 2f2gA1 CYS 187 HB2 -0.01 0.21 0.22 -0.04 2.97 3.35 2f2gA1 CYS 187 HB3 0.05 -0.13 0.02 -0.04 2.97 2.87 2f2gA1 LEU 188 H -0.04 0.57 -0.06 -0.55 8.37 8.29 2f2gA1 LEU 188 HA 0.03 0.01 0.51 -0.75 4.35 4.15 2f2gA1 LEU 188 HB2 -0.17 0.03 0.13 -0.04 1.64 1.59 2f2gA1 LEU 188 HB3 -0.14 -0.08 0.05 -0.04 1.64 1.44 2f2gA1 LEU 188 HG 0.02 0.12 0.07 -0.04 1.64 1.81 2f2gA1 LEU 188 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2f2gA1 LEU 188 HD23 0.28 0.01 -0.05 -0.04 0.89 1.08 2f2gA1 GLU 189 H -0.07 0.48 -0.20 -0.55 8.60 8.27 2f2gA1 GLU 189 HA -0.07 0.03 0.52 -0.75 4.29 4.01 2f2gA1 GLU 189 HB2 -0.06 0.12 0.16 -0.04 2.09 2.27 2f2gA1 GLU 189 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 2f2gA1 GLU 189 HG2 -0.10 -0.05 0.08 -0.04 2.34 2.22 2f2gA1 GLU 189 HG3 -0.13 0.00 0.08 -0.04 2.34 2.25 2f2gA1 ASN 190 H -0.00 0.29 -0.49 -0.55 8.53 7.78 2f2gA1 ASN 190 HA 0.00 0.15 0.86 -0.75 4.76 5.01 2f2gA1 ASN 190 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 2f2gA1 ASN 190 HB3 0.02 -0.08 0.18 -0.04 2.79 2.87 2f2gA1 ASN 190 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 2f2gA1 ASN 190 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.67 2f2gA1 ALA 191 H 0.02 0.38 -0.23 -0.55 8.40 8.02 2f2gA1 ALA 191 HA 0.05 0.04 0.67 -0.75 4.34 4.35 2f2gA1 ALA 191 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2f2gA1 SER 192 H 0.05 0.07 0.20 -0.55 8.46 8.23 2f2gA1 SER 192 HA 0.03 0.18 0.58 -0.75 4.49 4.53 2f2gA1 SER 192 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 2f2gA1 SER 192 HB3 0.03 0.15 0.19 -0.04 3.93 4.26 2f2gA1 GLY 193 H 0.04 0.19 0.17 -0.55 8.43 8.28 2f2gA1 GLY 193 HA2 0.07 0.15 0.48 -0.51 4.01 4.20 2f2gA1 GLY 193 HA3 0.05 0.09 0.34 -0.51 4.01 3.97 2f2gA1 GLU 194 H 0.04 0.08 -0.09 -0.55 8.60 8.09 2f2gA1 GLU 194 HA 0.03 0.12 0.47 -0.75 4.29 4.17 2f2gA1 GLU 194 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2f2gA1 GLU 194 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 2f2gA1 GLU 194 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 2f2gA1 GLU 194 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2f2gA1 VAL 195 H 0.05 0.06 -0.16 -0.55 8.24 7.64 2f2gA1 VAL 195 HA 0.06 0.09 0.56 -0.75 4.13 4.09 2f2gA1 VAL 195 HB 0.07 0.00 0.13 -0.04 2.12 2.28 2f2gA1 VAL 195 HG13 0.09 0.03 -0.08 -0.04 0.97 0.96 2f2gA1 VAL 195 HG23 0.05 0.01 0.06 -0.04 0.95 1.03 2f2gA1 LEU 196 H 0.10 0.52 -0.23 -0.55 8.37 8.21 2f2gA1 LEU 196 HA 0.31 0.04 0.41 -0.75 4.35 4.35 2f2gA1 LEU 196 HB2 0.15 0.04 0.16 -0.04 1.64 1.95 2f2gA1 LEU 196 HB3 0.34 -0.04 -0.04 -0.04 1.64 1.85 2f2gA1 LEU 196 HG 0.12 0.06 -0.07 -0.04 1.64 1.71 2f2gA1 LEU 196 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 2f2gA1 LEU 196 HD23 0.17 0.04 0.05 -0.04 0.89 1.11 2f2gA1 GLY 197 H 0.07 0.56 -0.09 -0.55 8.43 8.42 2f2gA1 GLY 197 HA2 -0.07 0.04 0.61 -0.51 4.01 4.08 2f2gA1 GLY 197 HA3 -0.00 0.06 0.30 -0.51 4.01 3.86 2f2gA1 GLU 198 H 0.02 0.42 -0.21 -0.55 8.60 8.28 2f2gA1 GLU 198 HA -0.01 0.02 0.50 -0.75 4.29 4.05 2f2gA1 GLU 198 HB2 0.04 0.08 0.22 -0.04 2.09 2.38 2f2gA1 GLU 198 HB3 0.03 -0.03 0.04 -0.04 1.99 2.00 2f2gA1 GLU 198 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2f2gA1 GLU 198 HG3 0.02 0.14 0.11 -0.04 2.34 2.57 2f2gA1 ALA 199 H 0.04 0.62 -0.10 -0.55 8.40 8.41 2f2gA1 ALA 199 HA 0.07 0.05 0.41 -0.75 4.34 4.12 2f2gA1 ALA 199 HB3 0.26 0.03 0.04 -0.04 1.41 1.69 2f2gA1 GLU 200 H -0.48 0.45 -0.21 -0.55 8.60 7.82 2f2gA1 GLU 200 HA -1.05 0.02 0.48 -0.75 4.29 2.99 2f2gA1 GLU 200 HB2 -1.65 0.12 0.16 -0.04 2.09 0.68 2f2gA1 GLU 200 HB3 -0.57 0.06 0.10 -0.04 1.99 1.54 2f2gA1 GLU 200 HG2 -0.56 -0.05 -0.06 -0.04 2.34 1.63 2f2gA1 GLU 200 HG3 -1.81 -0.03 0.06 -0.04 2.34 0.52 2f2gA1 ASP 201 H -0.21 0.50 -0.15 -0.55 8.40 8.00 2f2gA1 ASP 201 HA -0.17 0.01 0.49 -0.75 4.63 4.21 2f2gA1 ASP 201 HB2 -0.05 0.14 0.11 -0.04 2.71 2.86 2f2gA1 ASP 201 HB3 -0.05 -0.05 -0.00 -0.04 2.70 2.56 2f2gA1 VAL 202 H -0.04 0.50 -0.24 -0.55 8.24 7.91 2f2gA1 VAL 202 HA 0.16 0.02 0.56 -0.75 4.13 4.12 2f2gA1 VAL 202 HB 0.09 0.12 0.16 -0.04 2.12 2.46 2f2gA1 VAL 202 HG13 0.26 -0.00 -0.11 -0.04 0.97 1.07 2f2gA1 VAL 202 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 2f2gA1 LEU 203 H -0.02 0.59 -0.09 -0.55 8.37 8.31 2f2gA1 LEU 203 HA 0.15 0.02 0.34 -0.75 4.35 4.10 2f2gA1 LEU 203 HB2 0.21 0.04 0.08 -0.04 1.64 1.92 2f2gA1 LEU 203 HB3 -0.08 0.13 0.18 -0.04 1.64 1.83 2f2gA1 LEU 203 HG 0.11 0.01 -0.28 -0.04 1.64 1.44 2f2gA1 LEU 203 HD13 0.37 -0.01 -0.02 -0.04 0.93 1.23 2f2gA1 LEU 203 HD23 0.44 -0.02 -0.08 -0.04 0.89 1.20 2f2gA1 VAL 204 H -0.17 0.52 -0.26 -0.55 8.24 7.79 2f2gA1 VAL 204 HA -0.19 -0.01 0.36 -0.75 4.13 3.53 2f2gA1 VAL 204 HB -0.23 0.10 0.16 -0.04 2.12 2.11 2f2gA1 VAL 204 HG13 -0.21 -0.03 -0.06 -0.04 0.97 0.63 2f2gA1 VAL 204 HG23 -0.69 0.04 0.03 -0.04 0.95 0.29 2f2gA1 ARG 205 H -0.12 0.52 -0.25 -0.55 8.46 8.05 2f2gA1 ARG 205 HA -0.25 -0.03 0.41 -0.75 4.34 3.72 2f2gA1 ARG 205 HB2 -0.20 0.03 0.11 -0.04 1.90 1.80 2f2gA1 ARG 205 HB3 -0.21 0.11 0.16 -0.04 1.80 1.81 2f2gA1 ARG 205 HG2 -1.12 0.01 -0.04 -0.04 1.67 0.48 2f2gA1 ARG 205 HG3 -1.09 -0.02 -0.18 -0.04 1.67 0.33 2f2gA1 ARG 205 HD2 -0.33 -0.06 0.05 -0.04 3.22 2.84 2f2gA1 ARG 205 HD3 -0.24 0.00 -0.00 -0.04 3.22 2.94 2f2gA1 VAL 206 H -0.07 0.64 -0.10 -0.55 8.24 8.16 2f2gA1 VAL 206 HA -0.24 0.00 0.52 -0.75 4.13 3.65 2f2gA1 VAL 206 HB 0.06 0.15 0.13 -0.04 2.12 2.42 2f2gA1 VAL 206 HG13 0.07 -0.03 -0.22 -0.04 0.97 0.75 2f2gA1 VAL 206 HG23 0.29 0.03 0.04 -0.04 0.95 1.26 2f2gA1 LEU 207 H -0.07 0.52 -0.16 -0.55 8.37 8.11 2f2gA1 LEU 207 HA -0.07 0.06 0.37 -0.75 4.35 3.95 2f2gA1 LEU 207 HB2 -0.07 0.08 0.10 -0.04 1.64 1.71 2f2gA1 LEU 207 HB3 -0.04 -0.00 -0.12 -0.04 1.64 1.44 2f2gA1 LEU 207 HG 0.04 0.25 0.03 -0.04 1.64 1.93 2f2gA1 LEU 207 HD13 0.12 -0.05 -0.13 -0.04 0.93 0.84 2f2gA1 LEU 207 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2f2gA1 GLU 208 H -0.16 0.57 -0.13 -0.55 8.60 8.34 2f2gA1 GLU 208 HA -0.10 -0.01 0.42 -0.75 4.29 3.84 2f2gA1 GLU 208 HB2 -0.21 0.14 0.16 -0.04 2.09 2.14 2f2gA1 GLU 208 HB3 -0.14 -0.07 -0.02 -0.04 1.99 1.72 2f2gA1 GLU 208 HG2 -0.10 -0.07 0.03 -0.04 2.34 2.15 2f2gA1 GLU 208 HG3 -0.13 0.18 0.07 -0.04 2.34 2.42 2f2gA1 LEU 209 H -0.33 0.61 -0.11 -0.55 8.37 7.99 2f2gA1 LEU 209 HA -0.22 -0.04 0.52 -0.75 4.35 3.85 2f2gA1 LEU 209 HB2 -0.90 0.14 0.17 -0.04 1.64 1.01 2f2gA1 LEU 209 HB3 -1.17 -0.07 0.05 -0.04 1.64 0.41 2f2gA1 LEU 209 HG -0.50 0.06 0.04 -0.04 1.64 1.20 2f2gA1 LEU 209 HD13 -0.78 -0.01 -0.06 -0.04 0.93 0.04 2f2gA1 LEU 209 HD23 -0.21 -0.03 -0.10 -0.04 0.89 0.51 2f2gA1 GLU 210 H -0.18 0.51 -0.26 -0.55 8.60 8.13 2f2gA1 GLU 210 HA 0.08 -0.02 0.45 -0.75 4.29 4.04 2f2gA1 GLU 210 HB2 -0.07 0.09 0.22 -0.04 2.09 2.28 2f2gA1 GLU 210 HB3 -0.02 0.14 0.10 -0.04 1.99 2.17 2f2gA1 GLU 210 HG2 -0.02 0.08 0.02 -0.04 2.34 2.37 2f2gA1 GLU 210 HG3 -0.05 -0.05 -0.06 -0.04 2.34 2.15 2f2gA1 VAL 211 H -0.05 0.53 -0.06 -0.55 8.24 8.12 2f2gA1 VAL 211 HA 0.02 0.13 0.41 -0.75 4.13 3.94 2f2gA1 VAL 211 HB -0.03 0.07 0.16 -0.04 2.12 2.28 2f2gA1 VAL 211 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 2f2gA1 VAL 211 HG23 -0.12 0.06 -0.13 -0.04 0.95 0.71 2f2gA1 ALA 212 H 0.03 0.47 -0.13 -0.55 8.40 8.23 2f2gA1 ALA 212 HA 0.09 0.00 0.41 -0.75 4.34 4.09 2f2gA1 ALA 212 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2f2gA1 PHE 213 H 0.24 0.59 -0.17 -0.55 8.34 8.45 2f2gA1 PHE 213 HA 0.07 -0.14 0.44 -0.75 4.62 4.23 2f2gA1 PHE 213 HB2 0.12 0.10 0.12 -0.04 3.15 3.45 2f2gA1 PHE 213 HB3 0.12 0.16 0.14 -0.04 3.06 3.44 2f2gA1 PHE 213 HD2 0.15 0.07 -0.24 -0.04 7.28 7.22 2f2gA1 PHE 213 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 2f2gA1 PHE 213 HZ -0.13 -0.07 -0.33 -0.04 7.32 6.76 2f2gA1 TRP 214 H 0.48 0.60 -0.15 -0.55 7.97 8.35 2f2gA1 TRP 214 HA 0.23 0.02 0.41 -0.75 4.62 4.52 2f2gA1 TRP 214 HB2 0.08 0.07 0.10 -0.04 3.23 3.44 2f2gA1 TRP 214 HB3 0.04 0.10 0.19 -0.04 3.23 3.52 2f2gA1 TRP 214 HD1 -0.03 0.01 -0.25 -0.04 7.22 6.91 2f2gA1 TRP 214 HE1 -0.10 0.20 -0.24 -0.04 10.20 10.02 2f2gA1 TRP 214 HE3 -0.00 0.10 -0.15 -0.04 7.59 7.50 2f2gA1 TRP 214 HZ2 -0.05 -0.10 -0.06 -0.04 7.44 7.19 2f2gA1 TRP 214 HZ3 -0.02 -0.06 -0.05 -0.04 7.13 6.96 2f2gA1 TRP 214 HH2 -0.03 -0.08 -0.04 -0.04 7.19 7.00 2f2gA1 GLU 215 H 0.33 0.42 -0.24 -0.55 8.60 8.58 2f2gA1 GLU 215 HA -0.20 -0.04 0.28 -0.75 4.29 3.57 2f2gA1 GLU 215 HB2 0.09 0.18 0.16 -0.04 2.09 2.48 2f2gA1 GLU 215 HB3 0.04 -0.11 0.13 -0.04 1.99 2.00 2f2gA1 GLU 215 HG2 0.30 -0.08 0.02 -0.04 2.34 2.54 2f2gA1 GLU 215 HG3 0.48 0.23 0.05 -0.04 2.34 3.06 2f2gA1 SER 217 HA -0.10 -0.14 0.39 -0.75 4.49 3.89 2f2gA1 SER 217 HB2 -0.05 0.21 0.07 -0.04 3.95 4.13 2f2gA1 SER 217 HB3 0.06 -0.08 0.29 -0.04 3.93 4.16 2f2gA1 ARG 218 H -0.53 0.31 -0.72 -0.55 8.46 6.98 2f2gA1 ARG 218 HA -0.66 -0.03 0.26 -0.75 4.34 3.15 2f2gA1 ARG 218 HB2 -0.54 -0.15 -0.01 -0.04 1.90 1.17 2f2gA1 ARG 218 HB3 -1.48 0.10 -0.01 -0.04 1.80 0.36 2f2gA1 ARG 218 HG2 -0.26 0.02 0.01 -0.04 1.67 1.40 2f2gA1 ARG 218 HG3 -0.17 -0.05 -0.14 -0.04 1.67 1.26 2f2gA1 ARG 218 HD2 -0.12 -0.10 -0.01 -0.04 3.22 2.95 2f2gA1 ARG 218 HD3 -0.28 0.14 0.11 -0.04 3.22 3.15 2f2gA1 GLY 219 H -0.13 0.06 0.03 -0.55 8.43 7.84 2f2gA1 GLY 219 HA2 -0.05 0.14 0.39 -0.51 4.01 3.98 2f2gA1 GLY 219 HA3 -0.02 -0.02 0.19 -0.51 4.01 3.64