============================================================================= 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. HIS 2 0.900 27.880 97.975 57.439 -99.200 -91.000 HIS 4 0.900 20.741 99.089 63.458 -99.200 -91.000 PHE 11 1.000 7.152 90.685 58.077 -99.200 -91.000 HIS 25 0.900 -2.731 108.860 54.712 -99.200 -91.000 TYR 30 0.840 -2.890 100.963 49.906 -99.200 -91.000 HIS 65 0.900 33.018 81.866 44.748 -99.200 -91.000 TYR 72 0.840 17.358 90.218 43.332 -99.200 -91.000 TRP 81 1.040 10.461 81.695 46.430 -99.200 -91.000 TRP6 81 1.020 8.317 82.301 45.640 -99.200 -91.000 TRP 84 1.040 8.246 81.349 54.089 -99.200 -91.000 TRP6 84 1.020 7.534 81.647 56.314 -99.200 -91.000 TYR 92 0.840 -5.846 88.462 52.519 -99.200 -91.000 TRP 118 1.040 2.930 85.961 37.425 -99.200 -91.000 TRP6 118 1.020 1.075 84.776 38.268 -99.200 -91.000 PHE 127 1.000 6.817 96.850 40.094 -99.200 -91.000 PHE 137 1.000 -3.328 90.134 48.023 -99.200 -91.000 TRP 146 1.040 15.123 86.766 50.169 -99.200 -91.000 TRP6 146 1.020 13.765 85.541 48.664 -99.200 -91.000 HIS 148 0.900 11.945 81.285 58.910 -99.200 -91.000 TRP 149 1.040 15.337 81.291 53.781 -99.200 -91.000 TRP6 149 1.020 14.596 81.676 51.567 -99.200 -91.000 TYR 186 0.840 22.163 102.182 60.700 -99.200 -91.000 TRP 196 1.040 23.162 98.587 53.222 -99.200 -91.000 TRP6 196 1.020 21.045 98.134 52.275 -99.200 -91.000 HIS 197 0.900 27.412 103.792 58.235 -99.200 -91.000 TYR 198 0.840 25.165 104.599 50.597 -99.200 -91.000 HIS 205 0.900 21.326 104.600 40.462 -99.200 -91.000 HIS 211 0.900 26.210 121.679 45.578 -99.200 -91.000 TYR 214 0.840 19.608 115.855 52.347 -99.200 -91.000 HIS 219 0.900 0.996 114.359 58.697 -99.200 -91.000 TYR 239 0.840 11.587 110.199 44.813 -99.200 -91.000 PHE 243 1.000 9.967 107.213 55.854 -99.200 -91.000 TYR 244 0.840 15.845 112.736 58.374 -99.200 -91.000 PHE 247 1.000 13.342 115.794 64.007 -99.200 -91.000 HIS 250 0.900 6.431 104.129 68.632 -99.200 -91.000 TYR 272 0.840 14.989 115.784 41.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fiyA1 PRO 19 HA 0.06 -0.06 0.21 -0.51 4.44 4.14 2fiyA1 PRO 19 HB2 0.09 0.02 0.09 -0.04 2.28 2.44 2fiyA1 PRO 19 HB3 0.10 -0.00 0.06 -0.04 2.02 2.13 2fiyA1 PRO 19 HG2 0.12 -0.01 0.01 -0.04 2.03 2.11 2fiyA1 PRO 19 HG3 0.07 -0.01 0.02 -0.04 2.03 2.07 2fiyA1 PRO 19 HD2 -0.01 -0.00 -0.07 -0.04 3.68 3.56 2fiyA1 PRO 19 HD3 0.02 -0.01 -0.00 -0.04 3.65 3.61 2fiyA1 HIS 20 H 0.14 0.12 0.12 -0.55 8.41 8.25 2fiyA1 HIS 20 HA 0.06 0.07 0.41 -0.75 4.63 4.41 2fiyA1 HIS 20 HB2 0.02 0.00 0.11 -0.04 3.26 3.36 2fiyA1 HIS 20 HB3 0.06 -0.01 0.12 -0.04 3.20 3.33 2fiyA1 HIS 20 HD2 0.17 -0.04 0.01 -0.04 6.97 7.07 2fiyA1 HIS 20 HE1 0.21 0.04 -0.00 -0.04 7.75 7.95 2fiyA1 LEU 21 H 0.07 0.08 -0.23 -0.55 8.37 7.75 2fiyA1 LEU 21 HA 0.09 0.32 1.00 -0.75 4.35 5.00 2fiyA1 LEU 21 HB2 0.20 -0.09 -0.07 -0.04 1.64 1.64 2fiyA1 LEU 21 HB3 0.11 -0.04 -0.08 -0.04 1.64 1.59 2fiyA1 LEU 21 HG 0.15 0.00 -0.07 -0.04 1.64 1.68 2fiyA1 LEU 21 HD13 0.29 0.02 -0.03 -0.04 0.93 1.17 2fiyA1 LEU 21 HD23 0.13 -0.02 -0.13 -0.04 0.89 0.82 2fiyA1 HIS 22 H 0.09 0.76 0.28 -0.55 8.41 9.00 2fiyA1 HIS 22 HA -0.01 0.11 0.76 -0.75 4.63 4.74 2fiyA1 HIS 22 HB2 -0.13 -0.06 0.13 -0.04 3.26 3.16 2fiyA1 HIS 22 HB3 -0.10 0.08 -0.02 -0.04 3.20 3.12 2fiyA1 HIS 22 HD2 -0.06 0.04 0.08 -0.04 6.97 6.99 2fiyA1 HIS 22 HE1 -0.73 -0.03 -0.10 -0.04 7.75 6.85 2fiyA1 GLN 23 H 0.10 0.11 0.04 -0.55 8.47 8.17 2fiyA1 GLN 23 HA 0.08 0.07 0.70 -0.75 4.36 4.46 2fiyA1 GLN 23 HB2 0.05 -0.08 0.11 -0.04 2.15 2.19 2fiyA1 GLN 23 HB3 0.03 0.16 -0.04 -0.04 2.02 2.13 2fiyA1 GLN 23 HG2 0.06 0.04 -0.03 -0.04 2.40 2.42 2fiyA1 GLN 23 HG3 0.07 -0.11 -0.00 -0.04 2.39 2.31 2fiyA1 GLN 23 HE21 0.04 0.19 0.06 -0.04 6.97 7.22 2fiyA1 GLN 23 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 2fiyA1 PRO 24 HA -0.04 0.03 0.53 -0.51 4.44 4.45 2fiyA1 PRO 24 HB2 -0.12 0.02 0.02 -0.04 2.28 2.16 2fiyA1 PRO 24 HB3 -0.06 0.11 0.14 -0.04 2.02 2.16 2fiyA1 PRO 24 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.96 2fiyA1 PRO 24 HG3 -0.02 0.12 0.03 -0.04 2.03 2.12 2fiyA1 PRO 24 HD2 0.04 0.05 0.15 -0.04 3.68 3.88 2fiyA1 PRO 24 HD3 0.05 0.15 0.04 -0.04 3.65 3.85 2fiyA1 SER 25 H -0.07 0.06 0.13 -0.55 8.46 8.04 2fiyA1 SER 25 HA -0.04 0.13 0.51 -0.75 4.49 4.34 2fiyA1 SER 25 HB2 -0.05 0.12 0.10 -0.04 3.95 4.07 2fiyA1 SER 25 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.79 2fiyA1 ARG 26 H -0.01 0.18 0.16 -0.55 8.46 8.24 2fiyA1 ARG 26 HA -0.00 0.20 0.53 -0.75 4.34 4.31 2fiyA1 ARG 26 HB2 0.01 -0.06 0.10 -0.04 1.90 1.92 2fiyA1 ARG 26 HB3 0.03 0.06 0.10 -0.04 1.80 1.96 2fiyA1 ARG 26 HG2 0.03 0.09 0.05 -0.04 1.67 1.80 2fiyA1 ARG 26 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 2fiyA1 ARG 26 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2fiyA1 ARG 26 HD3 0.03 0.07 0.03 -0.04 3.22 3.31 2fiyA1 ASP 27 H -0.03 0.00 -0.40 -0.55 8.40 7.43 2fiyA1 ASP 27 HA 0.02 0.26 0.79 -0.75 4.63 4.94 2fiyA1 ASP 27 HB2 -0.02 0.01 0.01 -0.04 2.71 2.68 2fiyA1 ASP 27 HB3 -0.00 -0.06 0.14 -0.04 2.70 2.73 2fiyA1 LEU 28 H -0.14 0.53 -0.42 -0.55 8.37 7.79 2fiyA1 LEU 28 HA -0.14 -0.01 0.14 -0.75 4.35 3.59 2fiyA1 LEU 28 HB2 -0.23 -0.06 0.08 -0.04 1.64 1.39 2fiyA1 LEU 28 HB3 -0.28 0.37 0.09 -0.04 1.64 1.78 2fiyA1 LEU 28 HG -1.38 -0.02 -0.12 -0.04 1.64 0.08 2fiyA1 LEU 28 HD13 -0.48 -0.03 -0.42 -0.04 0.93 -0.04 2fiyA1 LEU 28 HD23 -0.42 0.04 -0.06 -0.04 0.89 0.40 2fiyA1 PHE 29 H -0.12 0.19 -0.32 -0.55 8.34 7.54 2fiyA1 PHE 29 HA -0.02 0.05 0.45 -0.75 4.62 4.35 2fiyA1 PHE 29 HB2 -0.01 0.01 -0.04 -0.04 3.15 3.06 2fiyA1 PHE 29 HB3 -0.02 0.22 0.06 -0.04 3.06 3.28 2fiyA1 PHE 29 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 2fiyA1 PHE 29 HE2 -0.07 0.04 -0.09 -0.04 7.38 7.22 2fiyA1 PHE 29 HZ -0.07 0.12 -0.33 -0.04 7.32 6.99 2fiyA1 ALA 30 H 0.09 0.15 -0.14 -0.55 8.40 7.95 2fiyA1 ALA 30 HA 0.04 0.08 0.46 -0.75 4.34 4.17 2fiyA1 ALA 30 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2fiyA1 ARG 31 H -0.01 0.53 -0.17 -0.55 8.46 8.26 2fiyA1 ARG 31 HA -0.03 0.03 0.42 -0.75 4.34 4.01 2fiyA1 ARG 31 HB2 -0.05 0.08 0.05 -0.04 1.90 1.94 2fiyA1 ARG 31 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.70 2fiyA1 ARG 31 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2fiyA1 ARG 31 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.65 2fiyA1 ARG 31 HD2 -0.04 -0.05 -0.13 -0.04 3.22 2.96 2fiyA1 ARG 31 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 2fiyA1 ARG 32 H -0.02 0.52 -0.18 -0.55 8.46 8.23 2fiyA1 ARG 32 HA -0.04 -0.07 0.45 -0.75 4.34 3.93 2fiyA1 ARG 32 HB2 -0.01 0.22 0.18 -0.04 1.90 2.24 2fiyA1 ARG 32 HB3 0.07 0.15 0.17 -0.04 1.80 2.14 2fiyA1 ARG 32 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 2fiyA1 ARG 32 HG3 -0.02 -0.23 0.04 -0.04 1.67 1.42 2fiyA1 ARG 32 HD2 0.15 0.08 -0.03 -0.04 3.22 3.38 2fiyA1 ARG 32 HD3 0.07 0.00 -0.06 -0.04 3.22 3.19 2fiyA1 GLY 33 H 0.02 0.61 -0.14 -0.55 8.43 8.38 2fiyA1 GLY 33 HA2 -0.02 -0.04 0.44 -0.51 4.01 3.88 2fiyA1 GLY 33 HA3 -0.01 0.13 0.32 -0.51 4.01 3.94 2fiyA1 GLU 34 H -0.03 0.58 -0.14 -0.55 8.60 8.47 2fiyA1 GLU 34 HA -0.04 0.01 0.46 -0.75 4.29 3.96 2fiyA1 GLU 34 HB2 -0.06 0.09 0.15 -0.04 2.09 2.23 2fiyA1 GLU 34 HB3 -0.08 -0.04 0.01 -0.04 1.99 1.84 2fiyA1 GLU 34 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.23 2fiyA1 GLU 34 HG3 -0.03 0.12 0.07 -0.04 2.34 2.45 2fiyA1 ARG 35 H -0.05 0.60 -0.16 -0.55 8.46 8.30 2fiyA1 ARG 35 HA -0.06 0.02 0.44 -0.75 4.34 3.98 2fiyA1 ARG 35 HB2 -0.05 0.12 0.12 -0.04 1.90 2.05 2fiyA1 ARG 35 HB3 -0.06 0.03 0.17 -0.04 1.80 1.90 2fiyA1 ARG 35 HG2 -0.08 -0.05 0.02 -0.04 1.67 1.53 2fiyA1 ARG 35 HG3 -0.08 -0.09 -0.20 -0.04 1.67 1.26 2fiyA1 ARG 35 HD2 -0.04 -0.07 0.04 -0.04 3.22 3.10 2fiyA1 ARG 35 HD3 -0.01 0.11 -0.05 -0.04 3.22 3.23 2fiyA1 LEU 36 H -0.06 0.59 -0.09 -0.55 8.37 8.27 2fiyA1 LEU 36 HA -0.08 -0.00 0.45 -0.75 4.35 3.96 2fiyA1 LEU 36 HB2 -0.06 0.13 0.19 -0.04 1.64 1.86 2fiyA1 LEU 36 HB3 -0.09 0.10 -0.03 -0.04 1.64 1.58 2fiyA1 LEU 36 HG -0.07 -0.00 0.02 -0.04 1.64 1.55 2fiyA1 LEU 36 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.58 2fiyA1 LEU 36 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 2fiyA1 LEU 37 H -0.05 0.56 -0.15 -0.55 8.37 8.19 2fiyA1 LEU 37 HA -0.04 -0.01 0.42 -0.75 4.35 3.96 2fiyA1 LEU 37 HB2 -0.04 0.14 0.16 -0.04 1.64 1.87 2fiyA1 LEU 37 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.52 2fiyA1 LEU 37 HG -0.04 0.20 0.06 -0.04 1.64 1.82 2fiyA1 LEU 37 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2fiyA1 LEU 37 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 2fiyA1 GLN 38 H -0.04 0.50 -0.18 -0.55 8.47 8.20 2fiyA1 GLN 38 HA -0.01 0.00 0.43 -0.75 4.36 4.03 2fiyA1 GLN 38 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.16 2fiyA1 GLN 38 HB3 -0.04 0.10 0.18 -0.04 2.02 2.22 2fiyA1 GLN 38 HG2 0.00 0.03 -0.24 -0.04 2.40 2.16 2fiyA1 GLN 38 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 2fiyA1 GLN 38 HE21 0.07 -0.06 -0.04 -0.04 6.97 6.90 2fiyA1 GLN 38 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 2fiyA1 LEU 39 H -0.04 0.58 -0.12 -0.55 8.37 8.25 2fiyA1 LEU 39 HA 0.04 0.07 0.46 -0.75 4.35 4.16 2fiyA1 LEU 39 HB2 -0.08 0.06 0.07 -0.04 1.64 1.65 2fiyA1 LEU 39 HB3 -0.04 -0.05 -0.00 -0.04 1.64 1.51 2fiyA1 LEU 39 HG -0.04 0.15 -0.00 -0.04 1.64 1.71 2fiyA1 LEU 39 HD13 -0.08 -0.05 -0.23 -0.04 0.93 0.53 2fiyA1 LEU 39 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2fiyA1 ALA 40 H -0.04 0.41 -0.35 -0.55 8.40 7.87 2fiyA1 ALA 40 HA -0.05 -0.07 0.30 -0.75 4.34 3.76 2fiyA1 ALA 40 HB3 -0.03 0.01 0.09 -0.04 1.41 1.43 2fiyA1 GLU 41 H 0.03 0.33 -0.51 -0.55 8.60 7.91 2fiyA1 GLU 41 HA 0.04 -0.09 0.36 -0.75 4.29 3.85 2fiyA1 GLU 41 HB2 0.02 0.11 0.13 -0.04 2.09 2.30 2fiyA1 GLU 41 HB3 0.04 0.07 0.11 -0.04 1.99 2.17 2fiyA1 GLU 41 HG2 0.02 -0.01 0.01 -0.04 2.34 2.31 2fiyA1 GLU 41 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.24 2fiyA1 GLY 42 H 0.04 0.06 0.24 -0.55 8.43 8.22 2fiyA1 GLY 42 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 2fiyA1 GLY 42 HA3 0.02 0.06 0.49 -0.51 4.01 4.07 2fiyA1 HIS 43 H 0.13 0.39 -0.13 -0.55 8.41 8.26 2fiyA1 HIS 43 HA 0.01 0.20 0.68 -0.75 4.63 4.77 2fiyA1 HIS 43 HB2 0.04 0.40 -0.08 -0.04 3.26 3.59 2fiyA1 HIS 43 HB3 0.03 -0.14 0.08 -0.04 3.20 3.13 2fiyA1 HIS 43 HD2 0.09 0.15 0.03 -0.04 6.97 7.20 2fiyA1 HIS 43 HE1 0.06 -0.05 0.02 -0.04 7.75 7.74 2fiyA1 PRO 44 HA 0.00 0.09 0.48 -0.51 4.44 4.50 2fiyA1 PRO 44 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.21 2fiyA1 PRO 44 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2fiyA1 PRO 44 HG2 -0.26 0.02 0.12 -0.04 2.03 1.87 2fiyA1 PRO 44 HG3 -0.15 0.07 0.12 -0.04 2.03 2.03 2fiyA1 PRO 44 HD2 -0.99 0.13 0.27 -0.04 3.68 3.05 2fiyA1 PRO 44 HD3 -0.25 0.28 0.27 -0.04 3.65 3.91 2fiyA1 MET 45 H 0.54 0.18 -0.20 -0.55 8.47 8.45 2fiyA1 MET 45 HA 0.13 0.17 0.85 -0.75 4.52 4.92 2fiyA1 MET 45 HB2 0.27 0.08 0.07 -0.04 2.15 2.54 2fiyA1 MET 45 HB3 0.17 -0.05 0.19 -0.04 2.03 2.30 2fiyA1 MET 45 HG2 0.06 0.04 -0.07 -0.04 2.63 2.62 2fiyA1 MET 45 HG3 0.14 -0.04 -0.07 -0.04 2.56 2.55 2fiyA1 MET 45 HE3 -0.11 -0.00 0.03 -0.04 2.10 1.98 2fiyA1 GLY 46 H 0.17 0.57 -0.33 -0.55 8.43 8.29 2fiyA1 GLY 46 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2fiyA1 GLY 46 HA3 0.08 0.27 0.39 -0.51 4.01 4.24 2fiyA1 ASP 47 H 0.07 0.16 -0.16 -0.55 8.40 7.92 2fiyA1 ASP 47 HA 0.03 0.10 0.45 -0.75 4.63 4.46 2fiyA1 ASP 47 HB2 0.07 -0.01 0.08 -0.04 2.71 2.80 2fiyA1 ASP 47 HB3 0.06 0.02 -0.03 -0.04 2.70 2.71 2fiyA1 TYR 48 H 0.18 0.13 -0.16 -0.55 8.29 7.88 2fiyA1 TYR 48 HA 0.01 0.02 0.53 -0.75 4.56 4.36 2fiyA1 TYR 48 HB2 0.01 -0.03 0.12 -0.04 3.06 3.11 2fiyA1 TYR 48 HB3 0.00 0.20 0.18 -0.04 2.98 3.31 2fiyA1 TYR 48 HD2 -0.02 0.00 -0.01 -0.04 7.15 7.09 2fiyA1 TYR 48 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 2fiyA1 LEU 49 H 0.02 0.52 -0.08 -0.55 8.37 8.29 2fiyA1 LEU 49 HA -0.35 -0.01 0.38 -0.75 4.35 3.62 2fiyA1 LEU 49 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 2fiyA1 LEU 49 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.45 2fiyA1 LEU 49 HG -0.04 0.12 -0.09 -0.04 1.64 1.59 2fiyA1 LEU 49 HD13 -0.54 -0.00 -0.18 -0.04 0.93 0.17 2fiyA1 LEU 49 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.61 2fiyA1 ARG 50 H -0.06 0.62 -0.17 -0.55 8.46 8.29 2fiyA1 ARG 50 HA -0.06 0.03 0.56 -0.75 4.34 4.11 2fiyA1 ARG 50 HB2 -0.02 0.11 0.17 -0.04 1.90 2.12 2fiyA1 ARG 50 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 2fiyA1 ARG 50 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 2fiyA1 ARG 50 HG3 -0.02 0.11 0.04 -0.04 1.67 1.76 2fiyA1 ARG 50 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2fiyA1 ARG 50 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2fiyA1 LEU 51 H -0.08 0.46 -0.13 -0.55 8.37 8.09 2fiyA1 LEU 51 HA -0.01 0.03 0.59 -0.75 4.35 4.20 2fiyA1 LEU 51 HB2 -0.03 0.15 0.29 -0.04 1.64 2.00 2fiyA1 LEU 51 HB3 -0.05 0.00 -0.01 -0.04 1.64 1.54 2fiyA1 LEU 51 HG 0.10 -0.05 0.05 -0.04 1.64 1.70 2fiyA1 LEU 51 HD13 0.05 0.01 0.04 -0.04 0.93 0.98 2fiyA1 LEU 51 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 2fiyA1 VAL 52 H -0.31 0.57 -0.03 -0.55 8.24 7.92 2fiyA1 VAL 52 HA -0.13 0.03 0.53 -0.75 4.13 3.81 2fiyA1 VAL 52 HB -0.29 0.12 0.09 -0.04 2.12 2.00 2fiyA1 VAL 52 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 2fiyA1 VAL 52 HG23 -0.68 0.07 0.01 -0.04 0.95 0.31 2fiyA1 ALA 53 H -0.11 0.49 -0.24 -0.55 8.40 8.00 2fiyA1 ALA 53 HA -0.05 -0.06 0.46 -0.75 4.34 3.94 2fiyA1 ALA 53 HB3 -0.05 0.06 0.14 -0.04 1.41 1.52 2fiyA1 GLY 54 H -0.04 0.44 -0.20 -0.55 8.43 8.09 2fiyA1 GLY 54 HA2 -0.04 -0.00 0.45 -0.51 4.01 3.92 2fiyA1 GLY 54 HA3 -0.03 0.09 0.31 -0.51 4.01 3.87 2fiyA1 LEU 55 H 0.02 0.40 -0.17 -0.55 8.37 8.07 2fiyA1 LEU 55 HA 0.12 0.06 0.49 -0.75 4.35 4.26 2fiyA1 LEU 55 HB2 0.14 0.01 0.13 -0.04 1.64 1.88 2fiyA1 LEU 55 HB3 0.00 0.15 0.19 -0.04 1.64 1.94 2fiyA1 LEU 55 HG -0.00 -0.03 -0.12 -0.04 1.64 1.44 2fiyA1 LEU 55 HD13 0.26 -0.01 0.00 -0.04 0.93 1.14 2fiyA1 LEU 55 HD23 -0.13 0.03 -0.05 -0.04 0.89 0.70 2fiyA1 CYS 56 H -0.01 0.58 -0.10 -0.55 8.50 8.42 2fiyA1 CYS 56 HA -0.02 -0.01 0.47 -0.75 4.58 4.26 2fiyA1 CYS 56 HB2 0.01 0.11 0.18 -0.04 2.97 3.23 2fiyA1 CYS 56 HB3 0.09 0.06 0.10 -0.04 2.97 3.17 2fiyA1 ARG 57 H -0.01 0.61 -0.12 -0.55 8.46 8.39 2fiyA1 ARG 57 HA 0.02 -0.06 0.45 -0.75 4.34 4.00 2fiyA1 ARG 57 HB2 -0.02 0.18 0.18 -0.04 1.90 2.20 2fiyA1 ARG 57 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 2fiyA1 ARG 57 HG2 -0.00 -0.09 0.04 -0.04 1.67 1.58 2fiyA1 ARG 57 HG3 -0.01 0.20 0.02 -0.04 1.67 1.83 2fiyA1 ARG 57 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2fiyA1 ARG 57 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.09 2fiyA1 LEU 58 H -0.02 0.47 -0.22 -0.55 8.37 8.05 2fiyA1 LEU 58 HA -0.01 0.02 0.45 -0.75 4.35 4.05 2fiyA1 LEU 58 HB2 -0.01 0.08 0.19 -0.04 1.64 1.86 2fiyA1 LEU 58 HB3 0.03 0.05 0.06 -0.04 1.64 1.75 2fiyA1 LEU 58 HG -0.03 0.09 0.03 -0.04 1.64 1.69 2fiyA1 LEU 58 HD13 0.22 0.01 -0.11 -0.04 0.93 1.01 2fiyA1 LEU 58 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 2fiyA1 GLN 59 H -0.10 0.60 -0.04 -0.55 8.47 8.39 2fiyA1 GLN 59 HA -0.26 0.03 0.49 -0.75 4.36 3.87 2fiyA1 GLN 59 HB2 -0.42 0.12 0.18 -0.04 2.15 1.99 2fiyA1 GLN 59 HB3 -1.65 -0.08 0.01 -0.04 2.02 0.26 2fiyA1 GLN 59 HG2 -0.39 0.04 0.02 -0.04 2.40 2.03 2fiyA1 GLN 59 HG3 -0.20 0.20 0.04 -0.04 2.39 2.40 2fiyA1 GLN 59 HE21 -0.09 -0.06 0.01 -0.04 6.97 6.79 2fiyA1 GLN 59 HE22 -0.34 0.37 0.17 -0.04 7.69 7.84 2fiyA1 GLN 60 H 0.00 0.49 -0.30 -0.55 8.47 8.11 2fiyA1 GLN 60 HA 0.21 -0.02 0.41 -0.75 4.36 4.20 2fiyA1 GLN 60 HB2 0.15 -0.15 -0.01 -0.04 2.15 2.10 2fiyA1 GLN 60 HB3 0.06 0.20 0.10 -0.04 2.02 2.34 2fiyA1 GLN 60 HG2 0.07 -0.05 0.01 -0.04 2.40 2.38 2fiyA1 GLN 60 HG3 0.08 0.09 -0.14 -0.04 2.39 2.38 2fiyA1 GLN 60 HE21 0.09 0.54 0.27 -0.04 6.97 7.83 2fiyA1 GLN 60 HE22 0.09 0.02 0.05 -0.04 7.69 7.81 2fiyA1 ALA 61 H 0.03 0.47 -0.09 -0.55 8.40 8.26 2fiyA1 ALA 61 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 2fiyA1 ALA 61 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2fiyA1 LEU 62 H 0.05 0.53 -0.18 -0.55 8.37 8.22 2fiyA1 LEU 62 HA 0.17 0.11 0.45 -0.75 4.35 4.33 2fiyA1 LEU 62 HB2 0.06 0.05 0.13 -0.04 1.64 1.85 2fiyA1 LEU 62 HB3 0.51 -0.05 -0.06 -0.04 1.64 1.99 2fiyA1 LEU 62 HG 0.08 0.16 0.00 -0.04 1.64 1.85 2fiyA1 LEU 62 HD13 0.10 -0.04 -0.11 -0.04 0.93 0.84 2fiyA1 LEU 62 HD23 0.14 0.01 -0.18 -0.04 0.89 0.82 2fiyA1 LEU 63 H 0.07 0.56 -0.07 -0.55 8.37 8.39 2fiyA1 LEU 63 HA 0.22 0.01 0.38 -0.75 4.35 4.21 2fiyA1 LEU 63 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 2fiyA1 LEU 63 HB3 0.19 0.05 0.13 -0.04 1.64 1.97 2fiyA1 LEU 63 HG 0.18 0.03 -0.11 -0.04 1.64 1.70 2fiyA1 LEU 63 HD13 0.16 -0.00 0.03 -0.04 0.93 1.07 2fiyA1 LEU 63 HD23 0.20 -0.02 -0.02 -0.04 0.89 1.02 2fiyA1 ASP 64 H 0.13 0.48 -0.29 -0.55 8.40 8.17 2fiyA1 ASP 64 HA 0.12 0.03 0.64 -0.75 4.63 4.66 2fiyA1 ASP 64 HB2 0.07 0.09 0.06 -0.04 2.71 2.89 2fiyA1 ASP 64 HB3 0.06 -0.09 0.09 -0.04 2.70 2.72 2fiyA1 ASN 65 H 0.14 0.41 -0.62 -0.55 8.53 7.92 2fiyA1 ASN 65 HA 0.04 0.05 0.67 -0.75 4.76 4.77 2fiyA1 ASN 65 HB2 0.04 0.00 -0.10 -0.04 2.88 2.79 2fiyA1 ASN 65 HB3 0.03 -0.04 0.21 -0.04 2.79 2.94 2fiyA1 ASN 65 HD21 0.01 -0.10 0.01 -0.04 7.03 6.90 2fiyA1 ASN 65 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 2fiyA1 PRO 66 HA -0.38 0.10 0.28 -0.51 4.44 3.93 2fiyA1 PRO 66 HB2 -0.22 0.04 -0.04 -0.04 2.28 2.01 2fiyA1 PRO 66 HB3 -0.35 -0.03 0.07 -0.04 2.02 1.66 2fiyA1 PRO 66 HG2 0.15 -0.06 0.02 -0.04 2.03 2.10 2fiyA1 PRO 66 HG3 0.23 0.14 0.05 -0.04 2.03 2.42 2fiyA1 PRO 66 HD2 0.04 -0.01 0.03 -0.04 3.68 3.70 2fiyA1 PRO 66 HD3 0.12 0.18 -0.35 -0.04 3.65 3.56 2fiyA1 PRO 67 HA -0.24 0.08 0.65 -0.51 4.44 4.41 2fiyA1 PRO 67 HB2 -0.34 0.03 0.01 -0.04 2.28 1.94 2fiyA1 PRO 67 HB3 -0.31 0.02 0.10 -0.04 2.02 1.79 2fiyA1 PRO 67 HG2 -1.04 0.00 -0.22 -0.04 2.03 0.73 2fiyA1 PRO 67 HG3 -0.77 0.06 -0.28 -0.04 2.03 1.00 2fiyA1 PRO 67 HD2 -2.33 0.05 0.12 -0.04 3.68 1.47 2fiyA1 PRO 67 HD3 -0.89 0.17 0.12 -0.04 3.65 3.00 2fiyA1 ALA 68 H -0.17 0.06 0.11 -0.55 8.40 7.85 2fiyA1 ALA 68 HA -0.11 0.06 0.51 -0.75 4.34 4.05 2fiyA1 ALA 68 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 2fiyA1 LEU 69 H -0.07 0.19 0.17 -0.55 8.37 8.12 2fiyA1 LEU 69 HA -0.09 0.14 0.93 -0.75 4.35 4.58 2fiyA1 LEU 69 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 2fiyA1 LEU 69 HB3 0.11 0.08 -0.03 -0.04 1.64 1.76 2fiyA1 LEU 69 HG -0.45 0.19 -0.49 -0.04 1.64 0.86 2fiyA1 LEU 69 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.57 2fiyA1 LEU 69 HD23 -0.50 -0.01 -0.05 -0.04 0.89 0.29 2fiyA1 ALA 70 H 0.05 0.14 0.14 -0.55 8.40 8.18 2fiyA1 ALA 70 HA 0.03 0.07 0.59 -0.75 4.34 4.29 2fiyA1 ALA 70 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 2fiyA1 PRO 71 HA 0.15 0.12 0.39 -0.51 4.44 4.59 2fiyA1 PRO 71 HB2 0.04 0.09 -0.04 -0.04 2.28 2.33 2fiyA1 PRO 71 HB3 0.06 0.05 0.08 -0.04 2.02 2.18 2fiyA1 PRO 71 HG2 0.02 -0.03 -0.04 -0.04 2.03 1.93 2fiyA1 PRO 71 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 2fiyA1 PRO 71 HD2 0.03 0.01 0.20 -0.04 3.68 3.87 2fiyA1 PRO 71 HD3 0.04 0.19 0.24 -0.04 3.65 4.08 2fiyA1 LEU 72 H 0.04 0.15 0.10 -0.55 8.37 8.11 2fiyA1 LEU 72 HA -0.15 0.04 0.57 -0.75 4.35 4.05 2fiyA1 LEU 72 HB2 -0.09 -0.00 0.08 -0.04 1.64 1.59 2fiyA1 LEU 72 HB3 -0.19 0.02 -0.04 -0.04 1.64 1.38 2fiyA1 LEU 72 HG -0.20 0.01 0.04 -0.04 1.64 1.45 2fiyA1 LEU 72 HD13 -0.31 0.02 -0.05 -0.04 0.93 0.55 2fiyA1 LEU 72 HD23 -1.13 0.01 -0.04 -0.04 0.89 -0.31 2fiyA1 ASP 73 H -0.08 0.15 0.16 -0.55 8.40 8.09 2fiyA1 ASP 73 HA -0.03 0.13 0.50 -0.75 4.63 4.49 2fiyA1 ASP 73 HB2 -0.04 0.14 0.18 -0.04 2.71 2.94 2fiyA1 ASP 73 HB3 -0.06 -0.06 0.21 -0.04 2.70 2.74 2fiyA1 PRO 74 HA -0.03 0.12 0.38 -0.51 4.44 4.41 2fiyA1 PRO 74 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 2fiyA1 PRO 74 HB3 -0.01 0.11 0.14 -0.04 2.02 2.21 2fiyA1 PRO 74 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.04 2fiyA1 PRO 74 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 2fiyA1 PRO 74 HD2 -0.01 0.01 0.25 -0.04 3.68 3.89 2fiyA1 PRO 74 HD3 -0.01 0.34 0.27 -0.04 3.65 4.22 2fiyA1 GLU 75 H -0.02 0.12 -0.16 -0.55 8.60 8.00 2fiyA1 GLU 75 HA -0.01 0.14 0.61 -0.75 4.29 4.28 2fiyA1 GLU 75 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 2fiyA1 GLU 75 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2fiyA1 GLU 75 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.28 2fiyA1 GLU 75 HG3 -0.01 0.01 -0.29 -0.04 2.34 2.01 2fiyA1 ARG 76 H -0.03 0.09 -0.17 -0.55 8.46 7.80 2fiyA1 ARG 76 HA -0.03 0.06 0.44 -0.75 4.34 4.05 2fiyA1 ARG 76 HB2 -0.04 -0.07 0.11 -0.04 1.90 1.86 2fiyA1 ARG 76 HB3 -0.06 0.14 0.07 -0.04 1.80 1.90 2fiyA1 ARG 76 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 2fiyA1 ARG 76 HG3 -0.05 0.01 0.01 -0.04 1.67 1.59 2fiyA1 ARG 76 HD2 -0.06 -0.04 -0.11 -0.04 3.22 2.97 2fiyA1 ARG 76 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.07 2fiyA1 LEU 77 H -0.05 0.48 -0.16 -0.55 8.37 8.10 2fiyA1 LEU 77 HA -0.05 0.11 0.49 -0.75 4.35 4.14 2fiyA1 LEU 77 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 2fiyA1 LEU 77 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 2fiyA1 LEU 77 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 2fiyA1 LEU 77 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.78 2fiyA1 LEU 77 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 2fiyA1 ARG 78 H -0.01 0.33 -0.31 -0.55 8.46 7.91 2fiyA1 ARG 78 HA 0.00 0.04 0.36 -0.75 4.34 3.99 2fiyA1 ARG 78 HB2 -0.00 0.12 0.21 -0.04 1.90 2.19 2fiyA1 ARG 78 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 2fiyA1 ARG 78 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2fiyA1 ARG 78 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 2fiyA1 ARG 78 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2fiyA1 ARG 78 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2fiyA1 LYS 79 H 0.01 0.49 -0.16 -0.55 8.42 8.22 2fiyA1 LYS 79 HA 0.11 0.02 0.40 -0.75 4.32 4.09 2fiyA1 LYS 79 HB2 0.00 0.06 0.17 -0.04 1.87 2.07 2fiyA1 LYS 79 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.71 2fiyA1 LYS 79 HG2 0.08 -0.02 0.01 -0.04 1.46 1.49 2fiyA1 LYS 79 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 2fiyA1 LYS 79 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 2fiyA1 LYS 79 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2fiyA1 LYS 79 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2fiyA1 LYS 79 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 2fiyA1 SER 80 H 0.01 0.59 -0.12 -0.55 8.46 8.39 2fiyA1 SER 80 HA 0.02 -0.02 0.34 -0.75 4.49 4.07 2fiyA1 SER 80 HB2 -0.02 -0.02 -0.06 -0.04 3.95 3.81 2fiyA1 SER 80 HB3 -0.03 0.01 0.10 -0.04 3.93 3.96 2fiyA1 ARG 81 H 0.02 0.49 -0.24 -0.55 8.46 8.17 2fiyA1 ARG 81 HA 0.01 0.12 0.50 -0.75 4.34 4.21 2fiyA1 ARG 81 HB2 0.00 0.07 0.14 -0.04 1.90 2.07 2fiyA1 ARG 81 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 2fiyA1 ARG 81 HG2 -0.00 -0.06 -0.09 -0.04 1.67 1.48 2fiyA1 ARG 81 HG3 0.00 0.10 0.05 -0.04 1.67 1.78 2fiyA1 ARG 81 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2fiyA1 ARG 81 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2fiyA1 GLU 82 H 0.03 0.59 -0.04 -0.55 8.60 8.63 2fiyA1 GLU 82 HA -0.04 -0.01 0.47 -0.75 4.29 3.96 2fiyA1 GLU 82 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 2fiyA1 GLU 82 HB3 0.03 0.09 0.16 -0.04 1.99 2.24 2fiyA1 GLU 82 HG2 -0.22 0.00 -0.07 -0.04 2.34 2.01 2fiyA1 GLU 82 HG3 -0.08 -0.05 0.09 -0.04 2.34 2.26 2fiyA1 HIS 83 H 0.13 0.38 -0.49 -0.55 8.41 7.89 2fiyA1 HIS 83 HA -0.01 0.07 0.65 -0.75 4.63 4.59 2fiyA1 HIS 83 HB2 -0.02 0.09 0.08 -0.04 3.26 3.38 2fiyA1 HIS 83 HB3 -0.02 -0.07 0.12 -0.04 3.20 3.19 2fiyA1 HIS 83 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2fiyA1 HIS 83 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.60 2fiyA1 GLY 84 H 0.02 0.43 -0.38 -0.55 8.43 7.95 2fiyA1 GLY 84 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 2fiyA1 GLY 84 HA3 0.01 -0.06 0.36 -0.51 4.01 3.81 2fiyA1 MET 85 H 0.03 0.65 -0.05 -0.55 8.47 8.56 2fiyA1 MET 85 HA -0.00 0.12 0.81 -0.75 4.52 4.70 2fiyA1 MET 85 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.06 2fiyA1 MET 85 HB3 -0.02 -0.05 0.03 -0.04 2.03 1.95 2fiyA1 MET 85 HG2 0.05 0.09 -0.22 -0.04 2.63 2.51 2fiyA1 MET 85 HG3 -0.02 -0.10 -0.04 -0.04 2.56 2.36 2fiyA1 MET 85 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2fiyA1 PRO 86 HA -0.01 0.27 0.45 -0.51 4.44 4.64 2fiyA1 PRO 86 HB2 0.02 -0.14 -0.29 -0.04 2.28 1.82 2fiyA1 PRO 86 HB3 -0.01 -0.09 -0.72 -0.04 2.02 1.17 2fiyA1 PRO 86 HG2 -0.02 -0.04 -0.15 -0.04 2.03 1.78 2fiyA1 PRO 86 HG3 -0.05 0.12 -0.05 -0.04 2.03 2.01 2fiyA1 PRO 86 HD2 -0.03 0.02 0.14 -0.04 3.68 3.77 2fiyA1 PRO 86 HD3 -0.02 0.21 0.19 -0.04 3.65 3.98 2fiyA1 PRO 87 HA -0.03 0.05 0.40 -0.51 4.44 4.36 2fiyA1 PRO 87 HB2 -0.03 -0.03 -0.04 -0.04 2.28 2.15 2fiyA1 PRO 87 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2fiyA1 PRO 87 HG2 0.03 -0.01 0.12 -0.04 2.03 2.12 2fiyA1 PRO 87 HG3 0.01 -0.01 -0.17 -0.04 2.03 1.82 2fiyA1 PRO 87 HD2 0.00 0.13 0.43 -0.04 3.68 4.21 2fiyA1 PRO 87 HD3 -0.00 0.32 0.31 -0.04 3.65 4.24 2fiyA1 LEU 88 H 0.06 0.69 -0.12 -0.55 8.37 8.45 2fiyA1 LEU 88 HA -0.08 0.18 0.82 -0.75 4.35 4.52 2fiyA1 LEU 88 HB2 0.30 -0.06 -0.08 -0.04 1.64 1.76 2fiyA1 LEU 88 HB3 0.15 -0.05 0.08 -0.04 1.64 1.77 2fiyA1 LEU 88 HG 0.04 -0.01 -0.22 -0.04 1.64 1.42 2fiyA1 LEU 88 HD13 0.22 -0.02 -0.16 -0.04 0.93 0.93 2fiyA1 LEU 88 HD23 -0.25 0.05 -0.18 -0.04 0.89 0.47 2fiyA1 ALA 89 H 0.04 0.45 -0.44 -0.55 8.40 7.90 2fiyA1 ALA 89 HA 0.06 0.15 0.26 -0.75 4.34 4.06 2fiyA1 ALA 89 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 2fiyA1 TYR 90 H 0.13 0.48 0.30 -0.55 8.29 8.65 2fiyA1 TYR 90 HA 0.46 0.09 0.24 -0.75 4.56 4.61 2fiyA1 TYR 90 HB2 -0.42 -0.03 0.06 -0.04 3.06 2.63 2fiyA1 TYR 90 HB3 -0.22 0.01 0.14 -0.04 2.98 2.87 2fiyA1 TYR 90 HD2 -0.10 0.01 -0.21 -0.04 7.15 6.81 2fiyA1 TYR 90 HE2 -0.06 0.09 -0.12 -0.04 6.85 6.73 2fiyA1 ASP 91 H -0.71 0.12 -0.13 -0.55 8.40 7.13 2fiyA1 ASP 91 HA 0.02 0.09 0.19 -0.75 4.63 4.18 2fiyA1 ASP 91 HB2 -0.62 0.04 0.08 -0.04 2.71 2.16 2fiyA1 ASP 91 HB3 -0.21 -0.00 0.03 -0.04 2.70 2.48 2fiyA1 LEU 92 H -0.06 0.11 -0.18 -0.55 8.37 7.69 2fiyA1 LEU 92 HA 0.03 0.04 0.43 -0.75 4.35 4.09 2fiyA1 LEU 92 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.62 2fiyA1 LEU 92 HB3 0.00 0.08 -0.04 -0.04 1.64 1.65 2fiyA1 LEU 92 HG -0.03 -0.02 0.00 -0.04 1.64 1.55 2fiyA1 LEU 92 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 2fiyA1 LEU 92 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2fiyA1 LEU 93 H 0.17 0.52 -0.17 -0.55 8.37 8.34 2fiyA1 LEU 93 HA 0.08 0.00 0.36 -0.75 4.35 4.04 2fiyA1 LEU 93 HB2 0.43 0.16 -0.04 -0.04 1.64 2.14 2fiyA1 LEU 93 HB3 -0.06 -0.07 -0.10 -0.04 1.64 1.37 2fiyA1 LEU 93 HG -0.11 0.07 -0.12 -0.04 1.64 1.43 2fiyA1 LEU 93 HD13 -0.91 0.03 -0.06 -0.04 0.93 -0.05 2fiyA1 LEU 93 HD23 -0.35 -0.02 -0.05 -0.04 0.89 0.43 2fiyA1 VAL 94 H 0.44 0.77 -0.11 -0.55 8.24 8.79 2fiyA1 VAL 94 HA 0.65 -0.05 0.41 -0.75 4.13 4.39 2fiyA1 VAL 94 HB 0.23 0.08 0.07 -0.04 2.12 2.47 2fiyA1 VAL 94 HG13 0.19 0.03 -0.04 -0.04 0.97 1.10 2fiyA1 VAL 94 HG23 -0.13 -0.01 -0.10 -0.04 0.95 0.68 2fiyA1 ARG 95 H 0.24 0.42 -0.27 -0.55 8.46 8.30 2fiyA1 ARG 95 HA 0.23 0.02 0.44 -0.75 4.34 4.28 2fiyA1 ARG 95 HB2 0.11 0.15 0.15 -0.04 1.90 2.27 2fiyA1 ARG 95 HB3 0.09 -0.08 0.02 -0.04 1.80 1.80 2fiyA1 ARG 95 HG2 0.11 -0.06 0.01 -0.04 1.67 1.69 2fiyA1 ARG 95 HG3 0.12 0.17 0.10 -0.04 1.67 2.01 2fiyA1 ARG 95 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.19 2fiyA1 ARG 95 HD3 0.05 -0.06 -0.01 -0.04 3.22 3.16 2fiyA1 GLU 96 H 0.21 0.32 -0.21 -0.55 8.60 8.37 2fiyA1 GLU 96 HA 0.08 0.05 0.51 -0.75 4.29 4.17 2fiyA1 GLU 96 HB2 0.11 0.08 0.15 -0.04 2.09 2.39 2fiyA1 GLU 96 HB3 0.06 -0.08 0.04 -0.04 1.99 1.97 2fiyA1 GLU 96 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 2fiyA1 GLU 96 HG3 0.05 0.10 0.02 -0.04 2.34 2.47 2fiyA1 GLY 97 H 0.37 0.39 -0.21 -0.55 8.43 8.43 2fiyA1 GLY 97 HA2 -0.30 0.06 0.29 -0.51 4.01 3.55 2fiyA1 GLY 97 HA3 -0.11 0.11 0.28 -0.51 4.01 3.79 2fiyA1 ALA 98 H 0.21 0.17 -0.22 -0.55 8.40 8.01 2fiyA1 ALA 98 HA 0.05 0.10 0.42 -0.75 4.34 4.16 2fiyA1 ALA 98 HB3 0.27 0.03 0.05 -0.04 1.41 1.72 2fiyA1 TRP 99 H 0.29 0.07 -0.41 -0.55 7.97 7.37 2fiyA1 TRP 99 HA 0.13 0.16 0.55 -0.75 4.62 4.70 2fiyA1 TRP 99 HB2 0.20 0.01 0.05 -0.04 3.23 3.44 2fiyA1 TRP 99 HB3 0.06 0.02 -0.01 -0.04 3.23 3.26 2fiyA1 TRP 99 HD1 0.42 0.05 -0.03 -0.04 7.22 7.62 2fiyA1 TRP 99 HE1 0.28 0.56 0.23 -0.04 10.20 11.23 2fiyA1 TRP 99 HE3 0.23 -0.06 -0.30 -0.04 7.59 7.42 2fiyA1 TRP 99 HZ2 0.17 0.02 -0.07 -0.04 7.44 7.53 2fiyA1 TRP 99 HZ3 0.18 -0.01 -0.07 -0.04 7.13 7.18 2fiyA1 TRP 99 HH2 0.17 0.04 -0.16 -0.04 7.19 7.20 2fiyA1 LEU 100 H -0.47 0.48 -0.31 -0.55 8.37 7.52 2fiyA1 LEU 100 HA -0.58 -0.02 0.20 -0.75 4.35 3.20 2fiyA1 LEU 100 HB2 -0.43 0.35 0.21 -0.04 1.64 1.73 2fiyA1 LEU 100 HB3 -0.28 -0.03 -0.04 -0.04 1.64 1.25 2fiyA1 LEU 100 HG -0.35 -0.03 0.03 -0.04 1.64 1.25 2fiyA1 LEU 100 HD13 -1.36 -0.02 -0.02 -0.04 0.93 -0.52 2fiyA1 LEU 100 HD23 -0.36 -0.00 0.10 -0.04 0.89 0.58 2fiyA1 PRO 101 HA -0.11 0.01 0.55 -0.51 4.44 4.38 2fiyA1 PRO 101 HB2 -0.41 0.10 -0.09 -0.04 2.28 1.84 2fiyA1 PRO 101 HB3 -0.22 0.01 0.09 -0.04 2.02 1.86 2fiyA1 PRO 101 HG2 -0.15 0.14 0.10 -0.04 2.03 2.08 2fiyA1 PRO 101 HG3 -0.14 -0.03 0.06 -0.04 2.03 1.88 2fiyA1 PRO 101 HD2 -0.10 0.28 -0.22 -0.04 3.68 3.59 2fiyA1 PRO 101 HD3 -0.15 0.06 0.02 -0.04 3.65 3.53 2fiyA1 TRP 102 H 0.11 0.42 -0.33 -0.55 7.97 7.62 2fiyA1 TRP 102 HA -0.02 0.09 0.58 -0.75 4.62 4.51 2fiyA1 TRP 102 HB2 0.14 0.23 0.15 -0.04 3.23 3.70 2fiyA1 TRP 102 HB3 0.04 -0.02 0.02 -0.04 3.23 3.23 2fiyA1 TRP 102 HD1 -0.17 -0.01 0.12 -0.04 7.22 7.12 2fiyA1 TRP 102 HE1 -0.53 0.02 0.00 -0.04 10.20 9.65 2fiyA1 TRP 102 HE3 -0.07 -0.07 -0.02 -0.04 7.59 7.40 2fiyA1 TRP 102 HZ2 -1.13 0.00 -0.03 -0.04 7.44 6.24 2fiyA1 TRP 102 HZ3 -0.09 0.06 -0.44 -0.04 7.13 6.62 2fiyA1 TRP 102 HH2 -0.26 0.12 -0.06 -0.04 7.19 6.95 2fiyA1 LEU 103 H 0.32 0.28 -0.09 -0.55 8.37 8.34 2fiyA1 LEU 103 HA 0.26 0.03 0.51 -0.75 4.35 4.39 2fiyA1 LEU 103 HB2 0.49 -0.03 0.08 -0.04 1.64 2.14 2fiyA1 LEU 103 HB3 0.16 0.14 0.15 -0.04 1.64 2.05 2fiyA1 LEU 103 HG 0.16 0.04 -0.21 -0.04 1.64 1.59 2fiyA1 LEU 103 HD13 0.24 -0.02 -0.01 -0.04 0.93 1.09 2fiyA1 LEU 103 HD23 0.32 -0.00 -0.02 -0.04 0.89 1.15 2fiyA1 ASP 104 H 0.05 0.42 -0.07 -0.55 8.40 8.25 2fiyA1 ASP 104 HA 0.04 0.04 0.38 -0.75 4.63 4.33 2fiyA1 ASP 104 HB2 -0.04 0.09 0.17 -0.04 2.71 2.89 2fiyA1 ASP 104 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.62 2fiyA1 ALA 105 H 0.02 0.57 -0.19 -0.55 8.40 8.26 2fiyA1 ALA 105 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 2fiyA1 ALA 105 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2fiyA1 LEU 106 H 0.15 0.54 -0.20 -0.55 8.37 8.31 2fiyA1 LEU 106 HA 0.13 0.04 0.39 -0.75 4.35 4.15 2fiyA1 LEU 106 HB2 0.17 0.07 0.10 -0.04 1.64 1.94 2fiyA1 LEU 106 HB3 0.16 0.06 0.15 -0.04 1.64 1.97 2fiyA1 LEU 106 HG 0.18 -0.03 -0.04 -0.04 1.64 1.72 2fiyA1 LEU 106 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 2fiyA1 LEU 106 HD23 0.20 -0.02 -0.21 -0.04 0.89 0.82 2fiyA1 LEU 107 H 0.09 0.55 -0.16 -0.55 8.37 8.30 2fiyA1 LEU 107 HA 0.04 -0.01 0.32 -0.75 4.35 3.95 2fiyA1 LEU 107 HB2 0.04 0.11 0.12 -0.04 1.64 1.86 2fiyA1 LEU 107 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.54 2fiyA1 LEU 107 HG 0.08 0.18 0.04 -0.04 1.64 1.90 2fiyA1 LEU 107 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.74 2fiyA1 LEU 107 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2fiyA1 ALA 108 H 0.04 0.56 -0.11 -0.55 8.40 8.35 2fiyA1 ALA 108 HA 0.03 0.00 0.45 -0.75 4.34 4.06 2fiyA1 ALA 108 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2fiyA1 GLY 109 H 0.07 0.47 -0.41 -0.55 8.43 8.01 2fiyA1 GLY 109 HA2 0.02 0.00 0.54 -0.51 4.01 4.06 2fiyA1 GLY 109 HA3 0.05 0.01 0.33 -0.51 4.01 3.88 2fiyA1 TYR 110 H 0.13 0.39 -0.66 -0.55 8.29 7.60 2fiyA1 TYR 110 HA -0.00 0.09 0.79 -0.75 4.56 4.68 2fiyA1 TYR 110 HB2 0.00 0.21 -0.02 -0.04 3.06 3.21 2fiyA1 TYR 110 HB3 -0.07 -0.01 0.21 -0.04 2.98 3.07 2fiyA1 TYR 110 HD2 0.02 0.01 -0.11 -0.04 7.15 7.03 2fiyA1 TYR 110 HE2 0.11 -0.10 -0.07 -0.04 6.85 6.75 2fiyA1 PRO 111 HA 0.05 0.13 0.45 -0.51 4.44 4.56 2fiyA1 PRO 111 HB2 0.01 -0.05 0.06 -0.04 2.28 2.25 2fiyA1 PRO 111 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 2fiyA1 PRO 111 HG2 -0.02 -0.02 -0.08 -0.04 2.03 1.87 2fiyA1 PRO 111 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 2fiyA1 PRO 111 HD2 -0.07 0.12 -0.06 -0.04 3.68 3.62 2fiyA1 PRO 111 HD3 0.00 0.17 -0.48 -0.04 3.65 3.30 2fiyA1 ALA 112 H 0.03 0.09 -0.53 -0.55 8.40 7.45 2fiyA1 ALA 112 HA 0.03 0.19 0.84 -0.75 4.34 4.66 2fiyA1 ALA 112 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.32 2fiyA1 PRO 113 HA 0.36 0.08 0.52 -0.51 4.44 4.89 2fiyA1 PRO 113 HB2 0.03 -0.13 -0.09 -0.04 2.28 2.04 2fiyA1 PRO 113 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 2fiyA1 PRO 113 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.98 2fiyA1 PRO 113 HG3 -0.01 0.08 -0.01 -0.04 2.03 2.05 2fiyA1 PRO 113 HD2 0.06 0.23 -0.17 -0.04 3.68 3.76 2fiyA1 PRO 113 HD3 0.17 0.33 -0.14 -0.04 3.65 3.97 2fiyA1 ALA 114 H 0.14 0.06 0.16 -0.55 8.40 8.22 2fiyA1 ALA 114 HA 0.06 0.18 0.31 -0.75 4.34 4.14 2fiyA1 ALA 114 HB3 0.09 -0.01 0.11 -0.04 1.41 1.55 2fiyA1 ASN 115 H 0.05 0.09 -0.02 -0.55 8.53 8.10 2fiyA1 ASN 115 HA 0.03 0.26 0.64 -0.75 4.76 4.94 2fiyA1 ASN 115 HB2 0.02 -0.09 0.17 -0.04 2.88 2.94 2fiyA1 ASN 115 HB3 0.03 0.23 -0.16 -0.04 2.79 2.85 2fiyA1 ASN 115 HD21 0.07 0.05 -0.02 -0.04 7.03 7.09 2fiyA1 ASN 115 HD22 0.06 0.12 -0.19 -0.04 7.74 7.68 2fiyA1 ALA 116 H 0.02 0.23 0.16 -0.55 8.40 8.26 2fiyA1 ALA 116 HA 0.01 0.16 0.36 -0.75 4.34 4.11 2fiyA1 ALA 116 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2fiyA1 ALA 117 H 0.02 0.07 -0.16 -0.55 8.40 7.78 2fiyA1 ALA 117 HA 0.00 0.14 0.40 -0.75 4.34 4.13 2fiyA1 ALA 117 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2fiyA1 VAL 118 H 0.03 0.04 -0.10 -0.55 8.24 7.67 2fiyA1 VAL 118 HA 0.03 0.13 0.58 -0.75 4.13 4.11 2fiyA1 VAL 118 HB 0.12 0.04 0.12 -0.04 2.12 2.35 2fiyA1 VAL 118 HG13 0.05 -0.00 0.07 -0.04 0.97 1.04 2fiyA1 VAL 118 HG23 -0.10 0.04 -0.02 -0.04 0.95 0.83 2fiyA1 GLY 119 H -0.02 0.38 -0.24 -0.55 8.43 8.01 2fiyA1 GLY 119 HA2 -0.08 0.10 0.47 -0.51 4.01 3.99 2fiyA1 GLY 119 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 2fiyA1 ALA 120 H -0.02 0.56 -0.12 -0.55 8.40 8.27 2fiyA1 ALA 120 HA -0.02 0.02 0.48 -0.75 4.34 4.07 2fiyA1 ALA 120 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2fiyA1 ALA 121 H -0.05 0.44 -0.17 -0.55 8.40 8.08 2fiyA1 ALA 121 HA -0.04 -0.02 0.44 -0.75 4.34 3.97 2fiyA1 ALA 121 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2fiyA1 LEU 122 H -0.22 0.57 -0.09 -0.55 8.37 8.08 2fiyA1 LEU 122 HA -0.23 0.02 0.46 -0.75 4.35 3.84 2fiyA1 LEU 122 HB2 -0.20 0.09 0.18 -0.04 1.64 1.67 2fiyA1 LEU 122 HB3 -0.21 0.03 0.08 -0.04 1.64 1.49 2fiyA1 LEU 122 HG -0.78 0.08 0.12 -0.04 1.64 1.02 2fiyA1 LEU 122 HD13 -0.47 0.01 0.01 -0.04 0.93 0.44 2fiyA1 LEU 122 HD23 -1.09 -0.01 0.00 -0.04 0.89 -0.25 2fiyA1 GLU 123 H -0.06 0.49 -0.16 -0.55 8.60 8.32 2fiyA1 GLU 123 HA -0.00 0.04 0.38 -0.75 4.29 3.95 2fiyA1 GLU 123 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2fiyA1 GLU 123 HB3 -0.01 0.07 0.16 -0.04 1.99 2.17 2fiyA1 GLU 123 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 2fiyA1 GLU 123 HG3 0.03 -0.01 -0.30 -0.04 2.34 2.01 2fiyA1 GLN 124 H 0.01 0.50 -0.18 -0.55 8.47 8.26 2fiyA1 GLN 124 HA 0.12 -0.01 0.44 -0.75 4.36 4.16 2fiyA1 GLN 124 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 2fiyA1 GLN 124 HB3 0.12 -0.01 -0.05 -0.04 2.02 2.04 2fiyA1 GLN 124 HG2 0.19 -0.03 0.05 -0.04 2.40 2.57 2fiyA1 GLN 124 HG3 0.07 0.01 0.04 -0.04 2.39 2.47 2fiyA1 GLN 124 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 2fiyA1 GLN 124 HE22 0.41 0.01 -0.02 -0.04 7.69 8.05 2fiyA1 LEU 125 H 0.06 0.48 -0.20 -0.55 8.37 8.17 2fiyA1 LEU 125 HA 0.37 -0.01 0.51 -0.75 4.35 4.47 2fiyA1 LEU 125 HB2 0.05 0.14 0.19 -0.04 1.64 1.98 2fiyA1 LEU 125 HB3 0.15 -0.02 -0.02 -0.04 1.64 1.71 2fiyA1 LEU 125 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 2fiyA1 LEU 125 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 2fiyA1 LEU 125 HD23 0.32 -0.02 0.00 -0.04 0.89 1.15 2fiyA1 ARG 126 H 0.05 0.60 -0.02 -0.55 8.46 8.54 2fiyA1 ARG 126 HA 0.05 0.01 0.44 -0.75 4.34 4.09 2fiyA1 ARG 126 HB2 0.02 0.03 0.17 -0.04 1.90 2.07 2fiyA1 ARG 126 HB3 0.02 -0.05 -0.09 -0.04 1.80 1.64 2fiyA1 ARG 126 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 2fiyA1 ARG 126 HG3 0.01 0.04 -0.01 -0.04 1.67 1.66 2fiyA1 ARG 126 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2fiyA1 ARG 126 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 2fiyA1 GLU 127 H 0.07 0.58 -0.14 -0.55 8.60 8.57 2fiyA1 GLU 127 HA 0.03 0.05 0.54 -0.75 4.29 4.15 2fiyA1 GLU 127 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 2fiyA1 GLU 127 HB3 0.04 -0.12 0.03 -0.04 1.99 1.91 2fiyA1 GLU 127 HG2 0.03 0.13 0.04 -0.04 2.34 2.50 2fiyA1 GLU 127 HG3 0.03 -0.09 -0.02 -0.04 2.34 2.22 2fiyA1 ALA 128 H 0.12 0.37 -0.29 -0.55 8.40 8.06 2fiyA1 ALA 128 HA -0.03 -0.10 0.45 -0.75 4.34 3.91 2fiyA1 ALA 128 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2fiyA1 GLU 129 H -0.09 -0.00 0.21 -0.55 8.60 8.17 2fiyA1 GLU 129 HA -0.04 0.35 0.81 -0.75 4.29 4.65 2fiyA1 GLU 129 HB2 -0.05 -0.13 0.24 -0.04 2.09 2.11 2fiyA1 GLU 129 HB3 -0.04 0.15 0.13 -0.04 1.99 2.19 2fiyA1 GLU 129 HG2 -0.09 -0.14 0.10 -0.04 2.34 2.16 2fiyA1 GLU 129 HG3 -0.06 -0.07 0.04 -0.04 2.34 2.21 2fiyA1 GLU 130 H -0.06 0.19 0.18 -0.55 8.60 8.36 2fiyA1 GLU 130 HA -0.09 0.13 0.24 -0.75 4.29 3.82 2fiyA1 GLU 130 HB2 -0.06 -0.06 0.15 -0.04 2.09 2.08 2fiyA1 GLU 130 HB3 -0.08 0.08 -0.00 -0.04 1.99 1.95 2fiyA1 GLU 130 HG2 -0.11 0.05 0.09 -0.04 2.34 2.33 2fiyA1 GLU 130 HG3 -0.07 -0.02 0.13 -0.04 2.34 2.35 2fiyA1 GLY 131 H -0.07 0.08 -0.11 -0.55 8.43 7.79 2fiyA1 GLY 131 HA2 -0.03 0.13 0.42 -0.51 4.01 4.02 2fiyA1 GLY 131 HA3 -0.06 0.05 0.30 -0.51 4.01 3.79 2fiyA1 GLN 132 H -0.17 0.12 -0.23 -0.55 8.47 7.64 2fiyA1 GLN 132 HA -0.42 0.06 0.45 -0.75 4.36 3.69 2fiyA1 GLN 132 HB2 -0.32 -0.07 0.12 -0.04 2.15 1.84 2fiyA1 GLN 132 HB3 -0.40 0.15 0.12 -0.04 2.02 1.85 2fiyA1 GLN 132 HG2 -0.65 0.01 0.02 -0.04 2.40 1.75 2fiyA1 GLN 132 HG3 -2.11 0.04 -0.16 -0.04 2.39 0.12 2fiyA1 GLN 132 HE21 -0.47 0.04 0.04 -0.04 6.97 6.54 2fiyA1 GLN 132 HE22 -1.66 -0.07 0.13 -0.04 7.69 6.06 2fiyA1 ARG 133 H -0.16 0.56 -0.12 -0.55 8.46 8.19 2fiyA1 ARG 133 HA 0.22 0.02 0.41 -0.75 4.34 4.23 2fiyA1 ARG 133 HB2 0.05 0.04 0.04 -0.04 1.90 1.99 2fiyA1 ARG 133 HB3 0.30 -0.03 0.03 -0.04 1.80 2.05 2fiyA1 ARG 133 HG2 0.02 -0.15 -0.07 -0.04 1.67 1.43 2fiyA1 ARG 133 HG3 -0.03 0.22 -0.32 -0.04 1.67 1.50 2fiyA1 ARG 133 HD2 0.21 -0.09 0.03 -0.04 3.22 3.32 2fiyA1 ARG 133 HD3 0.08 0.35 0.02 -0.04 3.22 3.63 2fiyA1 LYS 134 H 0.06 0.52 -0.20 -0.55 8.42 8.24 2fiyA1 LYS 134 HA 0.56 0.03 0.43 -0.75 4.32 4.58 2fiyA1 LYS 134 HB2 0.09 0.06 0.17 -0.04 1.87 2.14 2fiyA1 LYS 134 HB3 0.20 -0.03 -0.02 -0.04 1.79 1.90 2fiyA1 LYS 134 HG2 0.40 -0.02 0.05 -0.04 1.46 1.84 2fiyA1 LYS 134 HG3 0.05 0.13 0.08 -0.04 1.46 1.68 2fiyA1 LYS 134 HD2 0.16 -0.01 0.05 -0.04 1.69 1.84 2fiyA1 LYS 134 HD3 0.15 0.00 -0.08 -0.04 1.68 1.71 2fiyA1 LYS 134 HE2 -0.02 -0.09 -0.10 -0.04 2.99 2.73 2fiyA1 LYS 134 HE3 0.03 -0.10 -0.08 -0.04 2.99 2.80 2fiyA1 ALA 135 H -0.03 0.47 -0.15 -0.55 8.40 8.14 2fiyA1 ALA 135 HA 0.06 0.01 0.51 -0.75 4.34 4.17 2fiyA1 ALA 135 HB3 -0.10 0.03 0.14 -0.04 1.41 1.44 2fiyA1 TRP 136 H 0.05 0.57 -0.07 -0.55 7.97 7.97 2fiyA1 TRP 136 HA 0.02 0.10 0.45 -0.75 4.62 4.43 2fiyA1 TRP 136 HB2 0.11 0.14 0.15 -0.04 3.23 3.58 2fiyA1 TRP 136 HB3 0.05 -0.08 -0.02 -0.04 3.23 3.15 2fiyA1 TRP 136 HD1 0.03 0.23 0.13 -0.04 7.22 7.58 2fiyA1 TRP 136 HE1 0.04 -0.02 0.01 -0.04 10.20 10.19 2fiyA1 TRP 136 HE3 0.10 0.02 -0.03 -0.04 7.59 7.64 2fiyA1 TRP 136 HZ2 0.04 -0.03 -0.02 -0.04 7.44 7.39 2fiyA1 TRP 136 HZ3 0.06 0.08 -0.12 -0.04 7.13 7.10 2fiyA1 TRP 136 HH2 0.04 0.02 -0.08 -0.04 7.19 7.13 2fiyA1 ALA 137 H 0.30 0.53 -0.20 -0.55 8.40 8.48 2fiyA1 ALA 137 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 2fiyA1 ALA 137 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2fiyA1 ILE 138 H 0.12 0.67 -0.14 -0.55 8.25 8.35 2fiyA1 ILE 138 HA 0.05 -0.01 0.37 -0.75 4.18 3.83 2fiyA1 ILE 138 HB 0.08 0.13 0.14 -0.04 1.89 2.20 2fiyA1 ILE 138 HG12 0.12 -0.06 -0.01 -0.04 1.49 1.49 2fiyA1 ILE 138 HG13 0.15 0.06 0.00 -0.04 1.21 1.39 2fiyA1 ILE 138 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.81 2fiyA1 ILE 138 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.82 2fiyA1 ALA 139 H 0.07 0.52 -0.28 -0.55 8.40 8.16 2fiyA1 ALA 139 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 2fiyA1 ALA 139 HB3 0.03 0.09 0.01 -0.04 1.41 1.50 2fiyA1 LEU 140 H -0.08 0.54 -0.24 -0.55 8.37 8.04 2fiyA1 LEU 140 HA -0.47 -0.01 0.25 -0.75 4.35 3.36 2fiyA1 LEU 140 HB2 -0.13 0.03 0.02 -0.04 1.64 1.52 2fiyA1 LEU 140 HB3 -0.15 0.08 0.12 -0.04 1.64 1.64 2fiyA1 LEU 140 HG -0.19 -0.00 -0.23 -0.04 1.64 1.18 2fiyA1 LEU 140 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 2fiyA1 LEU 140 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 2fiyA1 LEU 141 H -0.20 0.62 -0.10 -0.55 8.37 8.15 2fiyA1 LEU 141 HA -0.37 0.04 0.39 -0.75 4.35 3.65 2fiyA1 LEU 141 HB2 -0.19 0.09 0.03 -0.04 1.64 1.53 2fiyA1 LEU 141 HB3 -0.67 -0.09 0.04 -0.04 1.64 0.89 2fiyA1 LEU 141 HG -0.34 0.15 0.04 -0.04 1.64 1.45 2fiyA1 LEU 141 HD13 -0.62 -0.03 -0.05 -0.04 0.93 0.18 2fiyA1 LEU 141 HD23 -0.46 -0.02 -0.09 -0.04 0.89 0.28 2fiyA1 SER 142 H -0.14 0.32 -0.50 -0.55 8.46 7.59 2fiyA1 SER 142 HA -0.07 0.15 0.87 -0.75 4.49 4.69 2fiyA1 SER 142 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 2fiyA1 SER 142 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 2fiyA1 GLY 143 H -0.30 0.39 -0.34 -0.55 8.43 7.64 2fiyA1 GLY 143 HA2 -0.43 0.03 0.30 -0.51 4.01 3.39 2fiyA1 GLY 143 HA3 -0.09 0.07 0.49 -0.51 4.01 3.97 2fiyA1 GLN 144 H -0.23 0.64 -0.12 -0.55 8.47 8.22 2fiyA1 GLN 144 HA -0.03 0.10 0.72 -0.75 4.36 4.40 2fiyA1 GLN 144 HB2 -0.06 0.00 0.20 -0.04 2.15 2.25 2fiyA1 GLN 144 HB3 -0.01 -0.09 0.09 -0.04 2.02 1.97 2fiyA1 GLN 144 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 2fiyA1 GLN 144 HG3 -0.04 0.12 -0.20 -0.04 2.39 2.23 2fiyA1 GLN 144 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 2fiyA1 GLN 144 HE22 -0.01 0.08 -0.03 -0.04 7.69 7.68 2fiyA1 PHE 145 H 0.13 0.38 -0.02 -0.55 8.34 8.28 2fiyA1 PHE 145 HA -0.02 0.10 0.15 -0.75 4.62 4.09 2fiyA1 PHE 145 HB2 -0.02 0.02 0.08 -0.04 3.15 3.19 2fiyA1 PHE 145 HB3 -0.03 -0.06 0.04 -0.04 3.06 2.96 2fiyA1 PHE 145 HD2 -0.04 0.03 0.01 -0.04 7.28 7.24 2fiyA1 PHE 145 HE2 -0.06 0.03 -0.03 -0.04 7.38 7.28 2fiyA1 PHE 145 HZ -0.06 0.04 -0.02 -0.04 7.32 7.24 2fiyA1 ASP 146 H 0.09 0.08 -0.25 -0.55 8.40 7.78 2fiyA1 ASP 146 HA 0.06 0.11 0.60 -0.75 4.63 4.65 2fiyA1 ASP 146 HB2 0.05 0.01 0.00 -0.04 2.71 2.73 2fiyA1 ASP 146 HB3 0.04 0.01 0.08 -0.04 2.70 2.80 2fiyA1 LEU 147 H 0.03 0.43 -0.38 -0.55 8.37 7.90 2fiyA1 LEU 147 HA 0.09 0.16 0.77 -0.75 4.35 4.62 2fiyA1 LEU 147 HB2 0.04 0.14 0.08 -0.04 1.64 1.86 2fiyA1 LEU 147 HB3 0.11 -0.02 0.13 -0.04 1.64 1.82 2fiyA1 LEU 147 HG 0.05 -0.09 -0.22 -0.04 1.64 1.34 2fiyA1 LEU 147 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2fiyA1 LEU 147 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 2fiyA1 LEU 148 H 0.02 0.34 -0.22 -0.55 8.37 7.97 2fiyA1 LEU 148 HA -0.09 0.14 0.32 -0.75 4.35 3.95 2fiyA1 LEU 148 HB2 -0.58 0.02 0.07 -0.04 1.64 1.11 2fiyA1 LEU 148 HB3 -0.06 0.04 0.14 -0.04 1.64 1.72 2fiyA1 LEU 148 HG -0.02 0.11 -0.10 -0.04 1.64 1.59 2fiyA1 LEU 148 HD13 -0.07 -0.02 -0.19 -0.04 0.93 0.61 2fiyA1 LEU 148 HD23 -0.11 -0.00 -0.16 -0.04 0.89 0.58 2fiyA1 PRO 149 HA -0.09 0.13 0.66 -0.51 4.44 4.64 2fiyA1 PRO 149 HB2 -0.22 -0.12 0.04 -0.04 2.28 1.93 2fiyA1 PRO 149 HB3 -0.11 0.06 0.09 -0.04 2.02 2.01 2fiyA1 PRO 149 HG2 -0.48 0.05 0.05 -0.04 2.03 1.61 2fiyA1 PRO 149 HG3 -0.15 0.09 0.01 -0.04 2.03 1.94 2fiyA1 PRO 149 HD2 -1.09 0.07 0.15 -0.04 3.68 2.76 2fiyA1 PRO 149 HD3 -0.95 0.18 0.14 -0.04 3.65 2.98 2fiyA1 ALA 150 H -0.05 0.25 0.19 -0.55 8.40 8.25 2fiyA1 ALA 150 HA -0.01 0.12 0.29 -0.75 4.34 3.99 2fiyA1 ALA 150 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 2fiyA1 ALA 151 H -0.05 0.08 -0.18 -0.55 8.40 7.70 2fiyA1 ALA 151 HA -0.00 0.11 0.35 -0.75 4.34 4.04 2fiyA1 ALA 151 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2fiyA1 LEU 152 H -0.11 0.35 -0.46 -0.55 8.37 7.60 2fiyA1 LEU 152 HA 0.14 0.08 0.53 -0.75 4.35 4.35 2fiyA1 LEU 152 HB2 -0.35 0.20 0.06 -0.04 1.64 1.50 2fiyA1 LEU 152 HB3 -0.19 -0.04 0.00 -0.04 1.64 1.37 2fiyA1 LEU 152 HG -0.10 0.10 0.03 -0.04 1.64 1.63 2fiyA1 LEU 152 HD13 -0.14 -0.04 -0.08 -0.04 0.93 0.63 2fiyA1 LEU 152 HD23 -0.81 0.00 -0.03 -0.04 0.89 0.01 2fiyA1 VAL 153 H -0.06 0.37 -0.31 -0.55 8.24 7.69 2fiyA1 VAL 153 HA -0.04 -0.02 0.22 -0.75 4.13 3.53 2fiyA1 VAL 153 HB -0.02 0.15 0.07 -0.04 2.12 2.28 2fiyA1 VAL 153 HG13 0.07 0.00 -0.42 -0.04 0.97 0.58 2fiyA1 VAL 153 HG23 0.06 0.00 -0.06 -0.04 0.95 0.91 2fiyA1 PRO 154 HA -0.18 0.05 0.44 -0.51 4.44 4.24 2fiyA1 PRO 154 HB2 -1.02 -0.02 -0.01 -0.04 2.28 1.19 2fiyA1 PRO 154 HB3 -0.31 0.09 0.16 -0.04 2.02 1.93 2fiyA1 PRO 154 HG2 -0.49 0.01 0.05 -0.04 2.03 1.56 2fiyA1 PRO 154 HG3 -0.18 0.09 0.10 -0.04 2.03 2.00 2fiyA1 PRO 154 HD2 -0.19 0.17 -0.36 -0.04 3.68 3.26 2fiyA1 PRO 154 HD3 -0.12 0.11 0.04 -0.04 3.65 3.64 2fiyA1 PHE 155 H -0.36 0.25 -0.34 -0.55 8.34 7.34 2fiyA1 PHE 155 HA -0.02 0.06 0.43 -0.75 4.62 4.33 2fiyA1 PHE 155 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 2fiyA1 PHE 155 HB3 -0.06 0.02 0.01 -0.04 3.06 2.99 2fiyA1 PHE 155 HD2 -0.14 0.05 0.00 -0.04 7.28 7.15 2fiyA1 PHE 155 HE2 -0.24 0.02 0.03 -0.04 7.38 7.14 2fiyA1 PHE 155 HZ -0.14 -0.10 0.02 -0.04 7.32 7.06 2fiyA1 LEU 156 H 0.09 0.58 0.05 -0.55 8.37 8.54 2fiyA1 LEU 156 HA 0.17 0.02 0.46 -0.75 4.35 4.25 2fiyA1 LEU 156 HB2 0.13 0.00 0.06 -0.04 1.64 1.79 2fiyA1 LEU 156 HB3 0.03 0.06 0.05 -0.04 1.64 1.74 2fiyA1 LEU 156 HG -0.00 -0.02 -0.23 -0.04 1.64 1.35 2fiyA1 LEU 156 HD13 0.31 -0.01 0.02 -0.04 0.93 1.21 2fiyA1 LEU 156 HD23 0.18 -0.00 -0.22 -0.04 0.89 0.80 2fiyA1 GLY 157 H -0.03 0.76 -0.02 -0.55 8.43 8.59 2fiyA1 GLY 157 HA2 -0.09 -0.06 0.39 -0.51 4.01 3.74 2fiyA1 GLY 157 HA3 -0.06 0.39 0.27 -0.51 4.01 4.10 2fiyA1 ALA 158 H -0.04 0.53 -0.27 -0.55 8.40 8.08 2fiyA1 ALA 158 HA -0.07 -0.04 0.42 -0.75 4.34 3.90 2fiyA1 ALA 158 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2fiyA1 ALA 159 H 0.05 0.50 -0.20 -0.55 8.40 8.21 2fiyA1 ALA 159 HA 0.05 0.04 0.42 -0.75 4.34 4.10 2fiyA1 ALA 159 HB3 0.24 0.03 0.03 -0.04 1.41 1.67 2fiyA1 LEU 160 H -0.02 0.55 -0.12 -0.55 8.37 8.24 2fiyA1 LEU 160 HA 0.11 -0.01 0.48 -0.75 4.35 4.17 2fiyA1 LEU 160 HB2 -0.19 0.13 0.12 -0.04 1.64 1.67 2fiyA1 LEU 160 HB3 -0.34 -0.08 -0.01 -0.04 1.64 1.17 2fiyA1 LEU 160 HG -0.26 0.11 0.03 -0.04 1.64 1.46 2fiyA1 LEU 160 HD13 -0.32 -0.02 -0.09 -0.04 0.93 0.45 2fiyA1 LEU 160 HD23 -1.06 -0.02 -0.03 -0.04 0.89 -0.26 2fiyA1 GLN 161 H -0.05 0.63 -0.07 -0.55 8.47 8.44 2fiyA1 GLN 161 HA 0.07 0.22 0.57 -0.75 4.36 4.47 2fiyA1 GLN 161 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 2fiyA1 GLN 161 HB3 0.21 -0.09 -0.04 -0.04 2.02 2.06 2fiyA1 GLN 161 HG2 0.04 0.13 0.13 -0.04 2.40 2.66 2fiyA1 GLN 161 HG3 -0.03 0.05 0.09 -0.04 2.39 2.46 2fiyA1 GLN 161 HE21 0.02 -0.17 -0.04 -0.04 6.97 6.74 2fiyA1 GLN 161 HE22 -0.00 0.31 0.09 -0.04 7.69 8.05 2fiyA1 VAL 162 H -0.22 0.52 -0.16 -0.55 8.24 7.83 2fiyA1 VAL 162 HA -0.16 -0.01 0.42 -0.75 4.13 3.62 2fiyA1 VAL 162 HB -0.62 0.10 0.12 -0.04 2.12 1.67 2fiyA1 VAL 162 HG13 -0.99 -0.01 -0.08 -0.04 0.97 -0.15 2fiyA1 VAL 162 HG23 -0.62 0.07 0.10 -0.04 0.95 0.46 2fiyA1 ALA 163 H -0.45 0.49 -0.19 -0.55 8.40 7.70 2fiyA1 ALA 163 HA -1.51 0.04 0.35 -0.75 4.34 2.47 2fiyA1 ALA 163 HB3 -0.32 0.02 0.13 -0.04 1.41 1.20 2fiyA1 TRP 164 H 0.28 0.65 -0.11 -0.55 7.97 8.25 2fiyA1 TRP 164 HA 0.32 -0.00 0.41 -0.75 4.62 4.60 2fiyA1 TRP 164 HB2 0.02 0.26 0.03 -0.04 3.23 3.49 2fiyA1 TRP 164 HB3 0.11 -0.16 -0.14 -0.04 3.23 3.00 2fiyA1 TRP 164 HD1 0.19 -0.12 -0.05 -0.04 7.22 7.20 2fiyA1 TRP 164 HE1 0.18 0.46 0.02 -0.04 10.20 10.82 2fiyA1 TRP 164 HE3 -0.07 0.32 0.09 -0.04 7.59 7.89 2fiyA1 TRP 164 HZ2 0.20 -0.00 -0.04 -0.04 7.44 7.56 2fiyA1 TRP 164 HZ3 -0.42 -0.02 -0.03 -0.04 7.13 6.61 2fiyA1 TRP 164 HH2 -0.03 -0.03 -0.17 -0.04 7.19 6.92 2fiyA1 SER 165 H 0.13 0.70 -0.06 -0.55 8.46 8.69 2fiyA1 SER 165 HA 0.13 0.06 0.62 -0.75 4.49 4.54 2fiyA1 SER 165 HB2 0.17 0.08 0.13 -0.04 3.95 4.29 2fiyA1 SER 165 HB3 0.03 -0.07 0.01 -0.04 3.93 3.86 2fiyA1 HIS 166 H -0.07 0.69 -0.09 -0.55 8.41 8.39 2fiyA1 HIS 166 HA 0.03 0.02 0.47 -0.75 4.63 4.40 2fiyA1 HIS 166 HB2 -0.25 0.03 0.13 -0.04 3.26 3.14 2fiyA1 HIS 166 HB3 -0.33 0.13 0.18 -0.04 3.20 3.13 2fiyA1 HIS 166 HD2 0.04 -0.02 -0.15 -0.04 6.97 6.80 2fiyA1 HIS 166 HE1 0.17 0.01 0.00 -0.04 7.75 7.88 2fiyA1 TRP 167 H 0.02 0.48 -0.17 -0.55 7.97 7.75 2fiyA1 TRP 167 HA -0.04 0.02 0.32 -0.75 4.62 4.16 2fiyA1 TRP 167 HB2 -0.16 0.07 0.15 -0.04 3.23 3.24 2fiyA1 TRP 167 HB3 -0.10 -0.06 -0.06 -0.04 3.23 2.97 2fiyA1 TRP 167 HD1 0.07 -0.01 -0.04 -0.04 7.22 7.20 2fiyA1 TRP 167 HE1 0.10 0.06 -0.08 -0.04 10.20 10.24 2fiyA1 TRP 167 HE3 -1.35 -0.01 -0.11 -0.04 7.59 6.08 2fiyA1 TRP 167 HZ2 0.04 0.00 -0.24 -0.04 7.44 7.21 2fiyA1 TRP 167 HZ3 -2.54 -0.03 -0.15 -0.04 7.13 4.37 2fiyA1 TRP 167 HH2 -0.02 -0.15 -0.16 -0.04 7.19 6.82 2fiyA1 LEU 168 H 0.21 0.58 -0.14 -0.55 8.37 8.47 2fiyA1 LEU 168 HA 0.13 -0.06 0.38 -0.75 4.35 4.04 2fiyA1 LEU 168 HB2 0.19 -0.07 0.13 -0.04 1.64 1.85 2fiyA1 LEU 168 HB3 0.12 0.17 0.26 -0.04 1.64 2.15 2fiyA1 LEU 168 HG 0.08 0.06 -0.20 -0.04 1.64 1.54 2fiyA1 LEU 168 HD13 0.10 -0.05 0.02 -0.04 0.93 0.97 2fiyA1 LEU 168 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 2fiyA1 LEU 169 H 0.05 0.70 -0.10 -0.55 8.37 8.47 2fiyA1 LEU 169 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 2fiyA1 LEU 169 HB2 -0.01 0.16 0.13 -0.04 1.64 1.87 2fiyA1 LEU 169 HB3 0.01 -0.09 0.06 -0.04 1.64 1.59 2fiyA1 LEU 169 HG 0.03 0.08 0.06 -0.04 1.64 1.77 2fiyA1 LEU 169 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2fiyA1 LEU 169 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2fiyA1 GLY 170 H 0.01 0.32 -0.52 -0.55 8.43 7.69 2fiyA1 GLY 170 HA2 -0.00 0.05 0.70 -0.51 4.01 4.24 2fiyA1 GLY 170 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 2fiyA1 LEU 171 H 0.05 0.43 -0.15 -0.55 8.37 8.15 2fiyA1 LEU 171 HA 0.02 0.01 0.64 -0.75 4.35 4.27 2fiyA1 LEU 171 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 2fiyA1 LEU 171 HB3 0.03 -0.03 -0.04 -0.04 1.64 1.56 2fiyA1 LEU 171 HG 0.06 0.26 0.07 -0.04 1.64 1.99 2fiyA1 LEU 171 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 2fiyA1 LEU 171 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 2fiyA1 GLU 172 H 0.02 0.07 0.05 -0.55 8.60 8.20 2fiyA1 GLU 172 HA 0.02 0.07 0.29 -0.75 4.29 3.90 2fiyA1 GLU 172 HB2 0.01 0.14 0.24 -0.04 2.09 2.44 2fiyA1 GLU 172 HB3 0.01 -0.03 0.21 -0.04 1.99 2.14 2fiyA1 GLU 172 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2fiyA1 GLU 172 HG3 0.00 -0.05 0.06 -0.04 2.34 2.32 2fiyA1 GLU 173 H 0.02 0.10 0.14 -0.55 8.60 8.32 2fiyA1 GLU 173 HA 0.03 0.02 0.27 -0.75 4.29 3.86 2fiyA1 GLU 173 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 2fiyA1 GLU 173 HB3 0.03 -0.00 0.00 -0.04 1.99 1.98 2fiyA1 GLU 173 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 2fiyA1 GLU 173 HG3 0.03 0.11 0.09 -0.04 2.34 2.53 2fiyA1 GLY 174 H 0.03 0.13 0.11 -0.55 8.43 8.15 2fiyA1 GLY 174 HA2 0.02 0.02 0.38 -0.51 4.01 3.91 2fiyA1 GLY 174 HA3 0.01 0.17 0.62 -0.51 4.01 4.30 2fiyA1 ALA 175 H 0.02 0.47 0.01 -0.55 8.40 8.36 2fiyA1 ALA 175 HA 0.01 0.06 0.30 -0.75 4.34 3.95 2fiyA1 ALA 175 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2fiyA1 VAL 176 H 0.03 -0.04 -0.11 -0.55 8.24 7.57 2fiyA1 VAL 176 HA 0.02 0.13 0.60 -0.75 4.13 4.12 2fiyA1 VAL 176 HB 0.06 -0.06 -0.01 -0.04 2.12 2.08 2fiyA1 VAL 176 HG13 0.05 0.05 -0.28 -0.04 0.97 0.75 2fiyA1 VAL 176 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.94 2fiyA1 VAL 177 H -0.01 0.27 0.15 -0.55 8.24 8.11 2fiyA1 VAL 177 HA -0.00 0.07 0.36 -0.75 4.13 3.80 2fiyA1 VAL 177 HB -0.04 -0.04 0.16 -0.04 2.12 2.17 2fiyA1 VAL 177 HG13 -0.02 -0.10 -0.03 -0.04 0.97 0.79 2fiyA1 VAL 177 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 2fiyA1 GLU 178 H -0.03 0.15 0.06 -0.55 8.60 8.24 2fiyA1 GLU 178 HA -0.02 0.26 0.70 -0.75 4.29 4.47 2fiyA1 GLU 178 HB2 -0.45 -0.04 0.15 -0.04 2.09 1.71 2fiyA1 GLU 178 HB3 0.06 0.06 -0.02 -0.04 1.99 2.04 2fiyA1 GLU 178 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 2fiyA1 GLU 178 HG3 -0.11 -0.03 0.12 -0.04 2.34 2.28 2fiyA1 THR 179 H -0.02 0.11 -0.15 -0.55 8.28 7.68 2fiyA1 THR 179 HA -0.05 0.10 0.70 -0.75 4.39 4.39 2fiyA1 THR 179 HB 0.04 0.02 -0.01 -0.04 4.32 4.33 2fiyA1 THR 179 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 2fiyA1 GLU 180 H 0.03 0.08 0.12 -0.55 8.60 8.29 2fiyA1 GLU 180 HA 0.25 0.23 -0.02 -0.75 4.29 4.00 2fiyA1 GLU 180 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 2fiyA1 GLU 180 HB3 0.06 0.00 -0.03 -0.04 1.99 1.98 2fiyA1 GLU 180 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 2fiyA1 GLU 180 HG3 0.16 0.04 -0.00 -0.04 2.34 2.49 2fiyA1 SER 181 H 0.11 0.03 -0.14 -0.55 8.46 7.91 2fiyA1 SER 181 HA 0.06 0.21 0.45 -0.75 4.49 4.45 2fiyA1 SER 181 HB2 -0.06 0.05 0.13 -0.04 3.95 4.04 2fiyA1 SER 181 HB3 -0.19 0.03 0.10 -0.04 3.93 3.84 2fiyA1 ARG 182 H 0.38 0.27 -0.10 -0.55 8.46 8.46 2fiyA1 ARG 182 HA 0.18 0.03 0.71 -0.75 4.34 4.51 2fiyA1 ARG 182 HB2 0.21 0.08 0.07 -0.04 1.90 2.21 2fiyA1 ARG 182 HB3 0.01 0.19 -0.03 -0.04 1.80 1.93 2fiyA1 ARG 182 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 2fiyA1 ARG 182 HG3 0.08 -0.13 -0.10 -0.04 1.67 1.48 2fiyA1 ARG 182 HD2 -0.04 -0.08 -0.02 -0.04 3.22 3.03 2fiyA1 ARG 182 HD3 -0.11 0.04 -0.02 -0.04 3.22 3.09 2fiyA1 THR 183 H 0.16 0.11 0.14 -0.55 8.28 8.14 2fiyA1 THR 183 HA -0.01 0.19 0.74 -0.75 4.39 4.55 2fiyA1 THR 183 HB 0.03 0.15 0.20 -0.04 4.32 4.66 2fiyA1 THR 183 HG23 0.07 0.04 -0.09 -0.04 1.22 1.20 2fiyA1 LEU 184 H 0.07 0.02 -0.11 -0.55 8.37 7.81 2fiyA1 LEU 184 HA 0.11 0.25 0.79 -0.75 4.35 4.74 2fiyA1 LEU 184 HB2 -0.04 -0.06 -0.07 -0.04 1.64 1.43 2fiyA1 LEU 184 HB3 -0.02 0.05 -0.22 -0.04 1.64 1.41 2fiyA1 LEU 184 HG 0.05 -0.12 -0.24 -0.04 1.64 1.29 2fiyA1 LEU 184 HD13 0.04 0.03 -0.01 -0.04 0.93 0.95 2fiyA1 LEU 184 HD23 0.07 0.06 -0.17 -0.04 0.89 0.81 2fiyA1 CYS 185 H -0.27 0.64 0.07 -0.55 8.50 8.39 2fiyA1 CYS 185 HA -2.34 0.19 0.21 -0.75 4.58 1.89 2fiyA1 CYS 185 HB2 -0.22 0.16 0.10 -0.04 2.97 2.97 2fiyA1 CYS 185 HB3 -0.18 -0.30 0.22 -0.04 2.97 2.67 2fiyA1 PRO 186 HA -0.21 0.17 0.57 -0.51 4.44 4.47 2fiyA1 PRO 186 HB2 -0.06 0.08 0.12 -0.04 2.28 2.37 2fiyA1 PRO 186 HB3 -0.17 0.03 0.09 -0.04 2.02 1.93 2fiyA1 PRO 186 HG2 -0.08 -0.07 -0.01 -0.04 2.03 1.84 2fiyA1 PRO 186 HG3 -0.04 0.15 0.05 -0.04 2.03 2.14 2fiyA1 PRO 186 HD2 -0.79 -0.02 0.12 -0.04 3.68 2.95 2fiyA1 PRO 186 HD3 -1.78 0.28 0.11 -0.04 3.65 2.22 2fiyA1 ALA 187 H -0.14 0.01 -0.20 -0.55 8.40 7.53 2fiyA1 ALA 187 HA 0.02 0.20 0.73 -0.75 4.34 4.53 2fiyA1 ALA 187 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 2fiyA1 CYS 188 H -0.01 -0.09 -0.09 -0.55 8.50 7.76 2fiyA1 CYS 188 HA 0.18 0.19 0.51 -0.75 4.58 4.70 2fiyA1 CYS 188 HB2 0.38 0.22 0.03 -0.04 2.97 3.56 2fiyA1 CYS 188 HB3 0.37 0.02 -0.20 -0.04 2.97 3.11 2fiyA1 GLY 189 H -0.06 0.27 0.06 -0.55 8.43 8.15 2fiyA1 GLY 189 HA2 -0.04 0.18 0.28 -0.51 4.01 3.92 2fiyA1 GLY 189 HA3 0.06 0.06 0.51 -0.51 4.01 4.13 2fiyA1 SER 190 H 0.02 -0.15 -0.21 -0.55 8.46 7.57 2fiyA1 SER 190 HA -0.09 0.27 0.64 -0.75 4.49 4.56 2fiyA1 SER 190 HB2 -0.09 -0.26 0.06 -0.04 3.95 3.62 2fiyA1 SER 190 HB3 -0.21 0.20 0.12 -0.04 3.93 3.99 2fiyA1 PRO 191 HA 0.12 0.20 0.69 -0.51 4.44 4.94 2fiyA1 PRO 191 HB2 0.01 0.21 0.17 -0.04 2.28 2.62 2fiyA1 PRO 191 HB3 0.04 0.07 0.21 -0.04 2.02 2.30 2fiyA1 PRO 191 HG2 -0.05 0.05 0.13 -0.04 2.03 2.12 2fiyA1 PRO 191 HG3 -0.02 0.05 0.14 -0.04 2.03 2.16 2fiyA1 PRO 191 HD2 -0.15 0.02 0.24 -0.04 3.68 3.75 2fiyA1 PRO 191 HD3 -0.13 0.16 0.29 -0.04 3.65 3.93 2fiyA1 PRO 192 HA 0.16 -0.03 0.48 -0.51 4.44 4.54 2fiyA1 PRO 192 HB2 -0.11 -0.01 0.03 -0.04 2.28 2.15 2fiyA1 PRO 192 HB3 -0.19 -0.05 0.02 -0.04 2.02 1.76 2fiyA1 PRO 192 HG2 -0.04 -0.00 0.02 -0.04 2.03 1.97 2fiyA1 PRO 192 HG3 -0.09 0.11 0.06 -0.04 2.03 2.06 2fiyA1 PRO 192 HD2 0.09 0.14 0.31 -0.04 3.68 4.19 2fiyA1 PRO 192 HD3 0.34 0.29 0.27 -0.04 3.65 4.51 2fiyA1 MET 193 H 0.03 0.65 0.32 -0.55 8.47 8.92 2fiyA1 MET 193 HA 0.00 0.26 0.69 -0.75 4.52 4.72 2fiyA1 MET 193 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 2fiyA1 MET 193 HB3 0.04 -0.02 -0.01 -0.04 2.03 1.99 2fiyA1 MET 193 HG2 0.07 0.00 -0.27 -0.04 2.63 2.39 2fiyA1 MET 193 HG3 0.04 0.06 0.06 -0.04 2.56 2.68 2fiyA1 MET 193 HE3 0.03 -0.01 -0.18 -0.04 2.10 1.90 2fiyA1 ALA 194 H -0.03 0.21 0.20 -0.55 8.40 8.24 2fiyA1 ALA 194 HA -0.04 0.14 0.59 -0.75 4.34 4.28 2fiyA1 ALA 194 HB3 0.15 0.02 -0.08 -0.04 1.41 1.46 2fiyA1 GLY 195 H -0.13 0.58 0.39 -0.55 8.43 8.73 2fiyA1 GLY 195 HA2 -0.15 0.24 1.09 -0.51 4.01 4.68 2fiyA1 GLY 195 HA3 -0.14 0.03 0.35 -0.51 4.01 3.74 2fiyA1 MET 196 H -0.07 0.78 0.34 -0.55 8.47 8.97 2fiyA1 MET 196 HA -0.01 0.17 0.93 -0.75 4.52 4.86 2fiyA1 MET 196 HB2 0.04 -0.00 0.03 -0.04 2.15 2.18 2fiyA1 MET 196 HB3 0.03 0.01 -0.06 -0.04 2.03 1.96 2fiyA1 MET 196 HG2 0.03 -0.03 -0.58 -0.04 2.63 2.01 2fiyA1 MET 196 HG3 0.02 -0.03 -0.18 -0.04 2.56 2.33 2fiyA1 MET 196 HE3 0.02 0.02 -0.20 -0.04 2.10 1.90 2fiyA1 ILE 197 H -0.18 0.68 0.26 -0.55 8.25 8.46 2fiyA1 ILE 197 HA -0.04 0.27 0.87 -0.75 4.18 4.52 2fiyA1 ILE 197 HB -0.64 -0.05 0.03 -0.04 1.89 1.19 2fiyA1 ILE 197 HG12 -0.31 0.05 -0.16 -0.04 1.49 1.04 2fiyA1 ILE 197 HG13 -0.18 0.03 -0.17 -0.04 1.21 0.85 2fiyA1 ILE 197 HG23 0.00 0.00 -0.35 -0.04 0.93 0.55 2fiyA1 ILE 197 HD13 -0.53 -0.04 -0.33 -0.04 0.88 -0.06 2fiyA1 ARG 198 H 0.11 0.87 0.20 -0.55 8.46 9.09 2fiyA1 ARG 198 HA 0.02 0.02 0.68 -0.75 4.34 4.30 2fiyA1 ARG 198 HB2 0.20 0.04 0.16 -0.04 1.90 2.27 2fiyA1 ARG 198 HB3 0.02 -0.02 -0.00 -0.04 1.80 1.76 2fiyA1 ARG 198 HG2 0.01 -0.03 -0.29 -0.04 1.67 1.31 2fiyA1 ARG 198 HG3 0.17 0.13 -0.17 -0.04 1.67 1.76 2fiyA1 ARG 198 HD2 -0.30 0.04 -0.10 -0.04 3.22 2.82 2fiyA1 ARG 198 HD3 -0.18 -0.02 -0.07 -0.04 3.22 2.92 2fiyA1 GLN 199 H -0.01 0.11 0.05 -0.55 8.47 8.08 2fiyA1 GLN 199 HA -0.04 0.07 0.19 -0.75 4.36 3.83 2fiyA1 GLN 199 HB2 -0.01 0.05 -0.13 -0.04 2.15 2.02 2fiyA1 GLN 199 HB3 -0.04 0.05 0.01 -0.04 2.02 2.00 2fiyA1 GLN 199 HG2 -0.06 0.06 -0.06 -0.04 2.40 2.30 2fiyA1 GLN 199 HG3 -0.05 -0.06 -0.07 -0.04 2.39 2.18 2fiyA1 GLN 199 HE21 -0.07 0.05 -0.04 -0.04 6.97 6.87 2fiyA1 GLN 199 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.56 2fiyA1 THR 204 HA 0.01 -0.13 0.22 -0.75 4.39 3.73 2fiyA1 THR 204 HB 0.00 -0.04 -0.03 -0.04 4.32 4.21 2fiyA1 THR 204 HG23 0.00 -0.01 0.13 -0.04 1.22 1.31 2fiyA1 GLY 205 H 0.02 -0.00 0.03 -0.55 8.43 7.93 2fiyA1 GLY 205 HA2 0.03 0.01 0.58 -0.51 4.01 4.12 2fiyA1 GLY 205 HA3 0.03 0.13 0.43 -0.51 4.01 4.09 2fiyA1 LEU 206 H 0.08 0.28 0.23 -0.55 8.37 8.41 2fiyA1 LEU 206 HA 0.02 0.07 0.43 -0.75 4.35 4.11 2fiyA1 LEU 206 HB2 0.24 0.01 0.11 -0.04 1.64 1.96 2fiyA1 LEU 206 HB3 -0.03 0.07 0.02 -0.04 1.64 1.65 2fiyA1 LEU 206 HG 0.07 -0.02 0.10 -0.04 1.64 1.74 2fiyA1 LEU 206 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 2fiyA1 LEU 206 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 2fiyA1 ARG 207 H -0.10 0.13 0.24 -0.55 8.46 8.18 2fiyA1 ARG 207 HA -0.05 0.20 1.00 -0.75 4.34 4.73 2fiyA1 ARG 207 HB2 -0.09 -0.01 0.02 -0.04 1.90 1.78 2fiyA1 ARG 207 HB3 -0.15 0.04 0.16 -0.04 1.80 1.81 2fiyA1 ARG 207 HG2 -0.15 0.05 -0.29 -0.04 1.67 1.24 2fiyA1 ARG 207 HG3 -0.11 -0.07 -0.11 -0.04 1.67 1.33 2fiyA1 ARG 207 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.98 2fiyA1 ARG 207 HD3 -0.07 0.15 -0.21 -0.04 3.22 3.05 2fiyA1 TYR 208 H 0.04 0.71 0.40 -0.55 8.29 8.90 2fiyA1 TYR 208 HA -0.25 0.21 0.88 -0.75 4.56 4.65 2fiyA1 TYR 208 HB2 -0.06 -0.03 0.04 -0.04 3.06 2.96 2fiyA1 TYR 208 HB3 -0.13 0.02 -0.14 -0.04 2.98 2.69 2fiyA1 TYR 208 HD2 -0.06 0.02 -0.37 -0.04 7.15 6.70 2fiyA1 TYR 208 HE2 -0.12 0.03 -0.22 -0.04 6.85 6.51 2fiyA1 LEU 209 H -0.74 0.67 0.30 -0.55 8.37 8.05 2fiyA1 LEU 209 HA -0.45 0.14 0.96 -0.75 4.35 4.25 2fiyA1 LEU 209 HB2 -2.69 0.02 0.08 -0.04 1.64 -0.99 2fiyA1 LEU 209 HB3 -1.16 -0.04 0.03 -0.04 1.64 0.44 2fiyA1 LEU 209 HG -0.64 -0.02 -0.07 -0.04 1.64 0.87 2fiyA1 LEU 209 HD13 -0.64 0.05 -0.03 -0.04 0.93 0.26 2fiyA1 LEU 209 HD23 -0.37 -0.01 -0.05 -0.04 0.89 0.42 2fiyA1 SER 210 H -0.25 0.59 0.33 -0.55 8.46 8.59 2fiyA1 SER 210 HA 0.02 0.26 0.94 -0.75 4.49 4.95 2fiyA1 SER 210 HB2 -0.02 0.01 -0.18 -0.04 3.95 3.72 2fiyA1 SER 210 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 2fiyA1 CYS 211 H 0.28 0.69 0.16 -0.55 8.50 9.09 2fiyA1 CYS 211 HA 0.36 0.13 0.15 -0.75 4.58 4.46 2fiyA1 CYS 211 HB2 0.39 0.12 0.11 -0.04 2.97 3.55 2fiyA1 CYS 211 HB3 0.20 -0.20 0.19 -0.04 2.97 3.11 2fiyA1 SER 212 H 0.08 0.66 0.26 -0.55 8.46 8.91 2fiyA1 SER 212 HA 0.02 0.05 0.48 -0.75 4.49 4.29 2fiyA1 SER 212 HB2 -0.03 -0.10 -0.01 -0.04 3.95 3.77 2fiyA1 SER 212 HB3 0.00 0.18 -0.10 -0.04 3.93 3.96 2fiyA1 LEU 213 H -0.02 -0.11 -0.28 -0.55 8.37 7.42 2fiyA1 LEU 213 HA -0.12 0.25 0.66 -0.75 4.35 4.38 2fiyA1 LEU 213 HB2 -0.27 -0.00 0.02 -0.04 1.64 1.35 2fiyA1 LEU 213 HB3 -0.19 -0.11 0.03 -0.04 1.64 1.33 2fiyA1 LEU 213 HG -0.58 0.04 -0.07 -0.04 1.64 0.99 2fiyA1 LEU 213 HD13 -1.46 -0.00 -0.05 -0.04 0.93 -0.62 2fiyA1 LEU 213 HD23 -0.44 0.02 -0.18 -0.04 0.89 0.25 2fiyA1 CYS 214 H 0.07 -0.07 0.03 -0.55 8.50 7.98 2fiyA1 CYS 214 HA 0.22 0.27 0.54 -0.75 4.58 4.85 2fiyA1 CYS 214 HB2 0.30 0.20 -0.09 -0.04 2.97 3.34 2fiyA1 CYS 214 HB3 0.36 -0.00 -0.05 -0.04 2.97 3.23 2fiyA1 ALA 215 H 0.09 0.09 -0.21 -0.55 8.40 7.82 2fiyA1 ALA 215 HA 0.07 0.14 0.22 -0.75 4.34 4.01 2fiyA1 ALA 215 HB3 -0.03 0.05 0.01 -0.04 1.41 1.39 2fiyA1 CYS 216 H 0.15 -0.14 -0.37 -0.55 8.50 7.60 2fiyA1 CYS 216 HA 0.14 0.25 0.69 -0.75 4.58 4.91 2fiyA1 CYS 216 HB2 0.14 0.03 0.04 -0.04 2.97 3.15 2fiyA1 CYS 216 HB3 0.20 -0.20 0.07 -0.04 2.97 2.99 2fiyA1 GLU 217 H 0.18 0.65 0.33 -0.55 8.60 9.20 2fiyA1 GLU 217 HA 0.18 0.37 1.08 -0.75 4.29 5.16 2fiyA1 GLU 217 HB2 0.10 0.03 0.16 -0.04 2.09 2.34 2fiyA1 GLU 217 HB3 0.05 -0.00 -0.08 -0.04 1.99 1.92 2fiyA1 GLU 217 HG2 0.02 0.06 -0.15 -0.04 2.34 2.22 2fiyA1 GLU 217 HG3 0.04 -0.01 -0.16 -0.04 2.34 2.17 2fiyA1 TRP 218 H -0.02 0.56 0.28 -0.55 7.97 8.25 2fiyA1 TRP 218 HA -0.03 0.29 1.10 -0.75 4.62 5.23 2fiyA1 TRP 218 HB2 -0.07 0.10 0.11 -0.04 3.23 3.33 2fiyA1 TRP 218 HB3 0.04 -0.14 -0.14 -0.04 3.23 2.95 2fiyA1 TRP 218 HD1 0.09 0.20 -0.15 -0.04 7.22 7.32 2fiyA1 TRP 218 HE1 0.05 0.43 -0.17 -0.04 10.20 10.47 2fiyA1 TRP 218 HE3 0.05 -0.04 -0.25 -0.04 7.59 7.30 2fiyA1 TRP 218 HZ2 -0.07 0.22 -0.60 -0.04 7.44 6.95 2fiyA1 TRP 218 HZ3 0.01 -0.13 -0.22 -0.04 7.13 6.76 2fiyA1 TRP 218 HH2 -0.03 0.02 -0.22 -0.04 7.19 6.92 2fiyA1 HIS 219 H -0.34 0.68 0.36 -0.55 8.41 8.57 2fiyA1 HIS 219 HA -0.70 0.13 0.58 -0.75 4.63 3.89 2fiyA1 HIS 219 HB2 -0.46 0.05 0.14 -0.04 3.26 2.95 2fiyA1 HIS 219 HB3 -0.34 -0.06 0.21 -0.04 3.20 2.97 2fiyA1 HIS 219 HD2 -0.52 -0.01 -0.00 -0.04 6.97 6.40 2fiyA1 HIS 219 HE1 -0.05 -0.06 -0.07 -0.04 7.75 7.52 2fiyA1 TYR 220 H -0.64 0.55 0.30 -0.55 8.29 7.96 2fiyA1 TYR 220 HA -0.23 0.14 0.69 -0.75 4.56 4.40 2fiyA1 TYR 220 HB2 -0.37 0.05 -0.13 -0.04 3.06 2.57 2fiyA1 TYR 220 HB3 -0.35 -0.06 -0.04 -0.04 2.98 2.49 2fiyA1 TYR 220 HD2 -0.00 0.03 -0.18 -0.04 7.15 6.96 2fiyA1 TYR 220 HE2 0.03 0.03 -0.60 -0.04 6.85 6.27 2fiyA1 VAL 221 H -0.61 0.20 0.12 -0.55 8.24 7.40 2fiyA1 VAL 221 HA -0.26 -0.04 0.32 -0.75 4.13 3.39 2fiyA1 VAL 221 HB -0.19 0.05 0.11 -0.04 2.12 2.06 2fiyA1 VAL 221 HG13 -0.44 0.01 -0.04 -0.04 0.97 0.46 2fiyA1 VAL 221 HG23 -0.08 -0.07 -0.09 -0.04 0.95 0.67 2fiyA1 ARG 222 H -0.09 0.05 0.19 -0.55 8.46 8.07 2fiyA1 ARG 222 HA -0.05 0.17 0.23 -0.75 4.34 3.94 2fiyA1 ARG 222 HB2 -0.04 -0.05 0.20 -0.04 1.90 1.97 2fiyA1 ARG 222 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.78 2fiyA1 ARG 222 HG2 -0.01 -0.00 0.08 -0.04 1.67 1.69 2fiyA1 ARG 222 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.61 2fiyA1 ARG 222 HD2 -0.01 0.25 0.05 -0.04 3.22 3.48 2fiyA1 ARG 222 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2fiyA1 ILE 223 H -0.03 0.01 -0.32 -0.55 8.25 7.35 2fiyA1 ILE 223 HA 0.08 0.22 0.76 -0.75 4.18 4.49 2fiyA1 ILE 223 HB 0.05 0.06 0.17 -0.04 1.89 2.12 2fiyA1 ILE 223 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.46 2fiyA1 ILE 223 HG13 0.01 -0.01 0.04 -0.04 1.21 1.21 2fiyA1 ILE 223 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 2fiyA1 ILE 223 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.79 2fiyA1 LYS 224 H 0.07 0.41 -0.34 -0.55 8.42 8.00 2fiyA1 LYS 224 HA 0.05 0.14 0.76 -0.75 4.32 4.52 2fiyA1 LYS 224 HB2 -0.08 -0.14 -0.46 -0.04 1.87 1.15 2fiyA1 LYS 224 HB3 -0.09 0.13 -0.18 -0.04 1.79 1.60 2fiyA1 LYS 224 HG2 0.08 0.12 -0.23 -0.04 1.46 1.40 2fiyA1 LYS 224 HG3 0.05 -0.02 -0.37 -0.04 1.46 1.08 2fiyA1 LYS 224 HD2 -0.02 0.09 -0.05 -0.04 1.69 1.67 2fiyA1 LYS 224 HD3 -0.12 -0.12 -0.13 -0.04 1.68 1.27 2fiyA1 LYS 224 HE2 -0.24 -0.05 -0.05 -0.04 2.99 2.61 2fiyA1 LYS 224 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2fiyA1 CYS 225 H 0.08 0.61 0.09 -0.55 8.50 8.74 2fiyA1 CYS 225 HA 0.07 0.01 0.46 -0.75 4.58 4.36 2fiyA1 CYS 225 HB2 0.05 -0.03 0.09 -0.04 2.97 3.04 2fiyA1 CYS 225 HB3 0.07 0.04 0.06 -0.04 2.97 3.09 2fiyA1 SER 226 H 0.03 0.04 0.09 -0.55 8.46 8.07 2fiyA1 SER 226 HA -0.23 0.18 0.31 -0.75 4.49 4.00 2fiyA1 SER 226 HB2 -0.26 0.04 0.07 -0.04 3.95 3.76 2fiyA1 SER 226 HB3 -0.16 0.03 0.01 -0.04 3.93 3.78 2fiyA1 HIS 227 H 0.10 -0.08 -0.28 -0.55 8.41 7.61 2fiyA1 HIS 227 HA -0.01 0.26 0.93 -0.75 4.63 5.06 2fiyA1 HIS 227 HB2 -0.03 0.05 -0.03 -0.04 3.26 3.21 2fiyA1 HIS 227 HB3 -0.00 -0.15 0.11 -0.04 3.20 3.12 2fiyA1 HIS 227 HD2 0.01 -0.11 -0.03 -0.04 6.97 6.80 2fiyA1 HIS 227 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2fiyA1 CYS 228 H 0.12 -0.01 0.07 -0.55 8.50 8.14 2fiyA1 CYS 228 HA -0.14 0.15 0.65 -0.75 4.58 4.47 2fiyA1 CYS 228 HB2 -0.00 0.04 0.09 -0.04 2.97 3.06 2fiyA1 CYS 228 HB3 0.07 0.04 0.10 -0.04 2.97 3.14 2fiyA1 GLU 229 H 0.00 0.10 0.03 -0.55 8.60 8.18 2fiyA1 GLU 229 HA 0.10 0.48 0.55 -0.75 4.29 4.67 2fiyA1 GLU 229 HB2 0.03 -0.08 0.07 -0.04 2.09 2.06 2fiyA1 GLU 229 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2fiyA1 GLU 229 HG2 0.18 0.17 -0.21 -0.04 2.34 2.44 2fiyA1 GLU 229 HG3 0.04 0.02 -0.22 -0.04 2.34 2.14 2fiyA1 GLU 230 H 0.04 0.03 -0.45 -0.55 8.60 7.67 2fiyA1 GLU 230 HA 0.02 0.06 0.51 -0.75 4.29 4.13 2fiyA1 GLU 230 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 2fiyA1 GLU 230 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 2fiyA1 GLU 230 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2fiyA1 GLU 230 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 2fiyA1 SER 231 H 0.03 0.06 0.25 -0.55 8.46 8.24 2fiyA1 SER 231 HA 0.04 0.25 0.95 -0.75 4.49 4.98 2fiyA1 LYS 232 H 0.04 -0.12 0.03 -0.55 8.42 7.81 2fiyA1 LYS 232 HA 0.11 0.02 0.41 -0.75 4.32 4.11 2fiyA1 LYS 232 HB2 0.06 -0.03 0.11 -0.04 1.87 1.96 2fiyA1 LYS 232 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 2fiyA1 LYS 232 HG2 0.11 0.08 -0.10 -0.04 1.46 1.52 2fiyA1 LYS 232 HG3 0.17 -0.01 0.04 -0.04 1.46 1.63 2fiyA1 LYS 232 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2fiyA1 LYS 232 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.47 2fiyA1 LYS 232 HE2 -0.27 0.08 -0.06 -0.04 2.99 2.70 2fiyA1 LYS 232 HE3 0.18 -0.01 -0.02 -0.04 2.99 3.10 2fiyA1 HIS 233 H 0.45 0.03 0.13 -0.55 8.41 8.47 2fiyA1 HIS 233 HA 0.05 0.06 0.28 -0.75 4.63 4.27 2fiyA1 HIS 233 HB2 0.04 0.10 0.07 -0.04 3.26 3.43 2fiyA1 HIS 233 HB3 0.03 -0.03 0.15 -0.04 3.20 3.32 2fiyA1 HIS 233 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 2fiyA1 HIS 233 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 2fiyA1 LEU 234 H 0.09 0.12 0.13 -0.55 8.37 8.16 2fiyA1 LEU 234 HA -0.09 0.04 0.69 -0.75 4.35 4.23 2fiyA1 LEU 234 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 2fiyA1 LEU 234 HB3 -0.23 0.09 0.15 -0.04 1.64 1.61 2fiyA1 LEU 234 HG 0.03 0.28 -0.07 -0.04 1.64 1.84 2fiyA1 LEU 234 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 2fiyA1 LEU 234 HD23 -0.02 -0.04 -0.00 -0.04 0.89 0.79 2fiyA1 ALA 235 H -0.24 0.37 0.29 -0.55 8.40 8.27 2fiyA1 ALA 235 HA -0.03 0.20 0.92 -0.75 4.34 4.67 2fiyA1 ALA 235 HB3 -0.08 -0.00 -0.01 -0.04 1.41 1.28 2fiyA1 TYR 236 H 0.06 0.20 0.13 -0.55 8.29 8.13 2fiyA1 TYR 236 HA -0.04 0.38 0.95 -0.75 4.56 5.09 2fiyA1 TYR 236 HB2 -0.02 -0.03 0.06 -0.04 3.06 3.03 2fiyA1 TYR 236 HB3 -0.03 0.02 -0.14 -0.04 2.98 2.79 2fiyA1 TYR 236 HD2 0.03 0.01 -0.21 -0.04 7.15 6.94 2fiyA1 TYR 236 HE2 0.04 0.03 -0.15 -0.04 6.85 6.73 2fiyA1 LEU 237 H -0.02 0.57 0.24 -0.55 8.37 8.62 2fiyA1 LEU 237 HA -0.04 0.11 0.76 -0.75 4.35 4.43 2fiyA1 LEU 237 HB2 -0.11 0.01 -0.17 -0.04 1.64 1.33 2fiyA1 LEU 237 HB3 -0.16 0.09 0.04 -0.04 1.64 1.57 2fiyA1 LEU 237 HG -0.15 0.02 -0.12 -0.04 1.64 1.35 2fiyA1 LEU 237 HD13 -0.19 -0.03 -0.13 -0.04 0.93 0.54 2fiyA1 LEU 237 HD23 -0.08 0.01 -0.23 -0.04 0.89 0.55 2fiyA1 SER 238 H -0.04 0.26 0.25 -0.55 8.46 8.38 2fiyA1 SER 238 HA -0.04 0.14 0.85 -0.75 4.49 4.69 2fiyA1 SER 238 HB2 -0.06 0.11 0.15 -0.04 3.95 4.12 2fiyA1 SER 238 HB3 -0.07 0.02 0.00 -0.04 3.93 3.83 2fiyA1 LEU 239 H -0.01 0.26 0.16 -0.55 8.37 8.22 2fiyA1 LEU 239 HA -0.02 0.13 0.90 -0.75 4.35 4.61 2fiyA1 LEU 239 HB2 -0.02 0.00 0.09 -0.04 1.64 1.67 2fiyA1 LEU 239 HB3 -0.03 -0.05 -0.15 -0.04 1.64 1.37 2fiyA1 LEU 239 HG 0.00 0.20 -0.16 -0.04 1.64 1.64 2fiyA1 LEU 239 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.69 2fiyA1 LEU 239 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 2fiyA1 GLU 240 H -0.01 0.07 0.12 -0.55 8.60 8.23 2fiyA1 GLU 240 HA 0.02 0.10 0.35 -0.75 4.29 4.00 2fiyA1 GLU 240 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 2fiyA1 GLU 240 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 2fiyA1 GLU 240 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.17 2fiyA1 GLU 240 HG3 -0.01 0.15 -0.16 -0.04 2.34 2.28 2fiyA1 HIS 241 H 0.09 0.23 0.29 -0.55 8.41 8.47 2fiyA1 HIS 241 HA -0.01 0.22 0.78 -0.75 4.63 4.86 2fiyA1 HIS 241 HB2 0.01 0.07 0.00 -0.04 3.26 3.31 2fiyA1 HIS 241 HB3 0.00 0.02 0.14 -0.04 3.20 3.32 2fiyA1 HIS 241 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.90 2fiyA1 HIS 241 HE1 0.08 0.07 0.04 -0.04 7.75 7.89 2fiyA1 GLY 243 HA2 -0.00 -0.10 0.30 -0.51 4.01 3.70 2fiyA1 GLY 243 HA3 -0.01 -0.05 0.21 -0.51 4.01 3.65 2fiyA1 GLN 244 H 0.07 0.34 -0.38 -0.55 8.47 7.96 2fiyA1 GLN 244 HA 0.05 0.19 0.84 -0.75 4.36 4.69 2fiyA1 GLN 244 HB2 0.19 0.02 -0.06 -0.04 2.15 2.26 2fiyA1 GLN 244 HB3 0.21 -0.13 0.14 -0.04 2.02 2.20 2fiyA1 GLN 244 HG2 -0.02 0.08 -0.39 -0.04 2.40 2.03 2fiyA1 GLN 244 HG3 0.01 0.05 -0.06 -0.04 2.39 2.34 2fiyA1 GLN 244 HE21 -0.29 -0.03 0.00 -0.04 6.97 6.61 2fiyA1 GLN 244 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 2fiyA1 PRO 245 HA -0.02 0.08 0.15 -0.51 4.44 4.13 2fiyA1 PRO 245 HB2 -0.04 -0.14 -0.03 -0.04 2.28 2.03 2fiyA1 PRO 245 HB3 -0.02 0.08 0.06 -0.04 2.02 2.10 2fiyA1 PRO 245 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.96 2fiyA1 PRO 245 HG3 -0.01 0.07 0.04 -0.04 2.03 2.10 2fiyA1 PRO 245 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 2fiyA1 PRO 245 HD3 0.01 0.26 0.08 -0.04 3.65 3.96 2fiyA1 ALA 246 H -0.06 0.11 0.16 -0.55 8.40 8.06 2fiyA1 ALA 246 HA -0.10 0.19 0.04 -0.75 4.34 3.71 2fiyA1 ALA 246 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 2fiyA1 GLU 247 H -0.09 -0.01 -0.02 -0.55 8.60 7.93 2fiyA1 GLU 247 HA -0.15 0.16 0.63 -0.75 4.29 4.18 2fiyA1 GLU 247 HB2 -0.07 0.06 0.02 -0.04 2.09 2.07 2fiyA1 GLU 247 HB3 -0.06 -0.00 0.08 -0.04 1.99 1.97 2fiyA1 GLU 247 HG2 -0.07 -0.01 -0.08 -0.04 2.34 2.14 2fiyA1 GLU 247 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.27 2fiyA1 LYS 248 H -0.19 0.06 -0.44 -0.55 8.42 7.29 2fiyA1 LYS 248 HA -1.00 0.20 0.70 -0.75 4.32 3.47 2fiyA1 LYS 248 HB2 -0.11 0.06 0.02 -0.04 1.87 1.80 2fiyA1 LYS 248 HB3 -0.03 0.03 0.12 -0.04 1.79 1.87 2fiyA1 LYS 248 HG2 -0.06 -0.16 -0.14 -0.04 1.46 1.05 2fiyA1 LYS 248 HG3 0.00 0.00 -0.03 -0.04 1.46 1.40 2fiyA1 LYS 248 HD2 0.08 -0.03 -0.07 -0.04 1.69 1.64 2fiyA1 LYS 248 HD3 0.23 0.06 -0.04 -0.04 1.68 1.88 2fiyA1 LYS 248 HE2 0.09 0.21 -0.25 -0.04 2.99 3.01 2fiyA1 LYS 248 HE3 -0.02 -0.17 -0.42 -0.04 2.99 2.33 2fiyA1 ALA 249 H -0.47 0.24 -0.49 -0.55 8.40 7.13 2fiyA1 ALA 249 HA -0.16 0.04 0.25 -0.75 4.34 3.72 2fiyA1 ALA 249 HB3 -0.17 0.01 0.00 -0.04 1.41 1.20 2fiyA1 VAL 250 H -0.02 0.11 0.16 -0.55 8.24 7.94 2fiyA1 VAL 250 HA 0.24 0.15 0.68 -0.75 4.13 4.45 2fiyA1 VAL 250 HB 0.09 -0.02 0.08 -0.04 2.12 2.23 2fiyA1 VAL 250 HG13 0.21 0.00 -0.07 -0.04 0.97 1.07 2fiyA1 VAL 250 HG23 0.08 0.02 -0.08 -0.04 0.95 0.92 2fiyA1 LEU 251 H 0.08 0.07 0.04 -0.55 8.37 8.01 2fiyA1 LEU 251 HA 0.11 0.32 0.87 -0.75 4.35 4.90 2fiyA1 LEU 251 HB2 0.23 -0.05 0.03 -0.04 1.64 1.81 2fiyA1 LEU 251 HB3 0.07 -0.03 0.12 -0.04 1.64 1.77 2fiyA1 LEU 251 HG 0.35 0.01 -0.10 -0.04 1.64 1.86 2fiyA1 LEU 251 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 2fiyA1 LEU 251 HD23 -0.21 0.03 -0.15 -0.04 0.89 0.51 2fiyA1 ARG 252 H 0.13 0.64 0.24 -0.55 8.46 8.93 2fiyA1 ARG 252 HA -0.01 0.22 0.46 -0.75 4.34 4.26 2fiyA1 ARG 252 HB2 0.20 -0.02 -0.05 -0.04 1.90 2.00 2fiyA1 ARG 252 HB3 0.08 -0.05 -0.20 -0.04 1.80 1.60 2fiyA1 ARG 252 HG2 -0.14 0.02 -0.14 -0.04 1.67 1.37 2fiyA1 ARG 252 HG3 -0.28 -0.02 -0.59 -0.04 1.67 0.73 2fiyA1 ARG 252 HD2 -0.72 -0.02 -0.17 -0.04 3.22 2.27 2fiyA1 ARG 252 HD3 -0.17 -0.03 -0.18 -0.04 3.22 2.79 2fiyA1 ALA 253 H -0.03 0.73 0.26 -0.55 8.40 8.82 2fiyA1 ALA 253 HA -0.01 0.17 0.82 -0.75 4.34 4.56 2fiyA1 ALA 253 HB3 -0.10 -0.01 -0.03 -0.04 1.41 1.23 2fiyA1 GLU 254 H -0.00 0.63 0.30 -0.55 8.60 8.98 2fiyA1 GLU 254 HA -0.50 0.18 0.78 -0.75 4.29 4.00 2fiyA1 GLU 254 HB2 0.13 0.04 0.08 -0.04 2.09 2.30 2fiyA1 GLU 254 HB3 -0.03 -0.09 0.19 -0.04 1.99 2.02 2fiyA1 GLU 254 HG2 -0.13 -0.05 -0.22 -0.04 2.34 1.90 2fiyA1 GLU 254 HG3 -0.41 0.02 -0.04 -0.04 2.34 1.87 2fiyA1 THR 255 H -0.43 0.84 0.38 -0.55 8.28 8.51 2fiyA1 THR 255 HA -0.17 0.29 1.02 -0.75 4.39 4.78 2fiyA1 THR 255 HB -0.82 0.01 0.04 -0.04 4.32 3.50 2fiyA1 THR 255 HG23 -0.51 0.01 -0.26 -0.04 1.22 0.42 2fiyA1 CYS 256 H 0.10 0.60 0.25 -0.55 8.50 8.90 2fiyA1 CYS 256 HA -0.00 0.21 0.74 -0.75 4.58 4.77 2fiyA1 CYS 256 HB2 0.01 0.12 0.01 -0.04 2.97 3.07 2fiyA1 CYS 256 HB3 0.07 -0.03 0.20 -0.04 2.97 3.17 2fiyA1 PRO 257 HA 0.03 0.18 0.53 -0.51 4.44 4.67 2fiyA1 PRO 257 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.26 2fiyA1 PRO 257 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 2fiyA1 PRO 257 HG2 -0.06 -0.02 -0.02 -0.04 2.03 1.89 2fiyA1 PRO 257 HG3 -0.11 0.13 0.01 -0.04 2.03 2.02 2fiyA1 PRO 257 HD2 -0.03 0.10 0.15 -0.04 3.68 3.86 2fiyA1 PRO 257 HD3 -0.02 0.20 0.04 -0.04 3.65 3.83 2fiyA1 SER 258 H 0.01 0.08 -0.14 -0.55 8.46 7.87 2fiyA1 SER 258 HA 0.00 0.16 0.52 -0.75 4.49 4.41 2fiyA1 SER 258 HB2 0.02 -0.07 0.03 -0.04 3.95 3.90 2fiyA1 SER 258 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2fiyA1 CYS 259 H 0.05 0.00 -0.11 -0.55 8.50 7.89 2fiyA1 CYS 259 HA 0.04 0.30 0.91 -0.75 4.58 5.08 2fiyA1 CYS 259 HB2 0.15 0.08 0.12 -0.04 2.97 3.29 2fiyA1 CYS 259 HB3 0.13 -0.04 0.00 -0.04 2.97 3.02 2fiyA1 GLN 260 H 0.04 0.07 -0.17 -0.55 8.47 7.85 2fiyA1 GLN 260 HA -0.00 0.11 0.42 -0.75 4.36 4.14 2fiyA1 GLN 260 HB2 -0.29 0.23 0.26 -0.04 2.15 2.32 2fiyA1 GLN 260 HB3 -0.11 -0.03 -0.07 -0.04 2.02 1.77 2fiyA1 GLN 260 HG2 -0.03 0.32 0.12 -0.04 2.40 2.76 2fiyA1 GLN 260 HG3 -0.07 -0.07 0.15 -0.04 2.39 2.37 2fiyA1 GLN 260 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.80 2fiyA1 GLN 260 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 2fiyA1 GLY 261 H 0.13 -0.00 -0.05 -0.55 8.43 7.96 2fiyA1 GLY 261 HA2 0.06 0.32 0.98 -0.51 4.01 4.86 2fiyA1 GLY 261 HA3 0.03 -0.07 0.29 -0.51 4.01 3.75 2fiyA1 TYR 262 H -0.12 0.63 0.26 -0.55 8.29 8.50 2fiyA1 TYR 262 HA -0.10 0.39 0.65 -0.75 4.56 4.75 2fiyA1 TYR 262 HB2 -0.17 0.01 -0.07 -0.04 3.06 2.79 2fiyA1 TYR 262 HB3 -0.18 -0.02 -0.14 -0.04 2.98 2.60 2fiyA1 TYR 262 HD2 0.00 -0.05 -0.45 -0.04 7.15 6.61 2fiyA1 TYR 262 HE2 -0.01 0.04 -0.19 -0.04 6.85 6.65 2fiyA1 LEU 263 H 0.02 0.59 0.22 -0.55 8.37 8.66 2fiyA1 LEU 263 HA -0.11 0.12 0.72 -0.75 4.35 4.32 2fiyA1 LEU 263 HB2 -0.09 0.00 -0.06 -0.04 1.64 1.46 2fiyA1 LEU 263 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.64 2fiyA1 LEU 263 HG -0.10 0.13 -0.30 -0.04 1.64 1.33 2fiyA1 LEU 263 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.66 2fiyA1 LEU 263 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 2fiyA1 LYS 264 H 0.03 0.18 0.09 -0.55 8.42 8.16 2fiyA1 LYS 264 HA -0.08 0.05 0.64 -0.75 4.32 4.18 2fiyA1 LYS 264 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 2fiyA1 LYS 264 HB3 -0.29 0.03 -0.06 -0.04 1.79 1.43 2fiyA1 LYS 264 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 2fiyA1 LYS 264 HG3 0.18 -0.06 -0.06 -0.04 1.46 1.48 2fiyA1 LYS 264 HD2 0.18 -0.05 -0.05 -0.04 1.69 1.73 2fiyA1 LYS 264 HD3 0.16 0.05 0.02 -0.04 1.68 1.87 2fiyA1 LYS 264 HE2 0.21 -0.01 -0.02 -0.04 2.99 3.13 2fiyA1 LYS 264 HE3 0.13 -0.01 -0.00 -0.04 2.99 3.07 2fiyA1 GLN 265 H -0.26 0.41 0.23 -0.55 8.47 8.31 2fiyA1 GLN 265 HA -0.37 0.21 0.98 -0.75 4.36 4.43 2fiyA1 GLN 265 HB2 -0.04 0.13 0.06 -0.04 2.15 2.26 2fiyA1 GLN 265 HB3 -0.28 -0.04 -0.16 -0.04 2.02 1.49 2fiyA1 GLN 265 HG2 -0.14 -0.06 -0.19 -0.04 2.40 1.97 2fiyA1 GLN 265 HG3 -0.06 0.13 -0.28 -0.04 2.39 2.14 2fiyA1 GLN 265 HE21 0.05 0.06 -0.08 -0.04 6.97 6.95 2fiyA1 GLN 265 HE22 0.12 0.01 -0.08 -0.04 7.69 7.70 2fiyA1 PHE 266 H -0.12 0.54 0.25 -0.55 8.34 8.45 2fiyA1 PHE 266 HA 0.17 0.47 1.06 -0.75 4.62 5.57 2fiyA1 PHE 266 HB2 0.00 -0.04 -0.03 -0.04 3.15 3.04 2fiyA1 PHE 266 HB3 0.06 -0.01 -0.10 -0.04 3.06 2.97 2fiyA1 PHE 266 HD2 0.03 0.05 -0.21 -0.04 7.28 7.11 2fiyA1 PHE 266 HE2 0.03 0.09 -0.18 -0.04 7.38 7.27 2fiyA1 PHE 266 HZ 0.03 0.04 -0.40 -0.04 7.32 6.95 2fiyA1 TYR 267 H 0.49 0.73 0.30 -0.55 8.29 9.27 2fiyA1 TYR 267 HA 0.11 0.13 0.85 -0.75 4.56 4.90 2fiyA1 TYR 267 HB2 0.34 0.16 0.21 -0.04 3.06 3.73 2fiyA1 TYR 267 HB3 0.28 -0.08 0.03 -0.04 2.98 3.16 2fiyA1 TYR 267 HD2 0.09 0.12 -0.10 -0.04 7.15 7.21 2fiyA1 TYR 267 HE2 -0.02 0.04 -0.12 -0.04 6.85 6.71 2fiyA1 LEU 268 H 0.06 0.60 0.28 -0.55 8.37 8.77 2fiyA1 LEU 268 HA 0.06 0.22 0.26 -0.75 4.35 4.14 2fiyA1 LEU 268 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 2fiyA1 LEU 268 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.56 2fiyA1 LEU 268 HG 0.04 -0.03 -0.13 -0.04 1.64 1.49 2fiyA1 LEU 268 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 2fiyA1 LEU 268 HD23 -0.02 0.08 -0.01 -0.04 0.89 0.89 2fiyA1 GLU 269 H -0.03 0.13 -0.19 -0.55 8.60 7.96 2fiyA1 GLU 269 HA -0.18 0.03 0.42 -0.75 4.29 3.81 2fiyA1 GLU 269 HB2 -0.21 -0.03 0.06 -0.04 2.09 1.86 2fiyA1 GLU 269 HB3 -0.60 0.04 -0.05 -0.04 1.99 1.34 2fiyA1 GLU 269 HG2 -0.86 0.03 -0.21 -0.04 2.34 1.26 2fiyA1 GLU 269 HG3 -0.31 -0.03 0.03 -0.04 2.34 1.99 2fiyA1 PHE 270 H 0.06 0.30 -0.44 -0.55 8.34 7.71 2fiyA1 PHE 270 HA 0.01 0.14 0.65 -0.75 4.62 4.67 2fiyA1 PHE 270 HB2 0.05 0.07 -0.14 -0.04 3.15 3.09 2fiyA1 PHE 270 HB3 0.01 0.09 -0.05 -0.04 3.06 3.07 2fiyA1 PHE 270 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 2fiyA1 PHE 270 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.19 2fiyA1 PHE 270 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 2fiyA1 ASP 271 H 0.09 0.19 -0.20 -0.55 8.40 7.93 2fiyA1 ASP 271 HA 0.02 0.05 0.32 -0.75 4.63 4.27 2fiyA1 ASP 271 HB2 0.07 0.22 0.02 -0.04 2.71 2.98 2fiyA1 ASP 271 HB3 0.07 -0.06 0.07 -0.04 2.70 2.74 2fiyA1 ARG 272 H -0.12 0.18 0.07 -0.55 8.46 8.04 2fiyA1 ARG 272 HA -0.09 0.11 0.34 -0.75 4.34 3.95 2fiyA1 ARG 272 HB2 -0.17 -0.01 0.11 -0.04 1.90 1.79 2fiyA1 ARG 272 HB3 -0.15 0.08 0.10 -0.04 1.80 1.79 2fiyA1 ARG 272 HG2 -0.39 -0.03 0.02 -0.04 1.67 1.23 2fiyA1 ARG 272 HG3 -0.78 0.02 -0.25 -0.04 1.67 0.61 2fiyA1 ARG 272 HD2 -0.18 -0.01 -0.03 -0.04 3.22 2.97 2fiyA1 ARG 272 HD3 -0.15 0.02 -0.01 -0.04 3.22 3.05 2fiyA1 HIS 273 H -0.08 0.02 -0.46 -0.55 8.41 7.35 2fiyA1 HIS 273 HA -0.04 0.19 0.67 -0.75 4.63 4.70 2fiyA1 HIS 273 HB2 -0.02 0.00 -0.04 -0.04 3.26 3.17 2fiyA1 HIS 273 HB3 -0.03 -0.01 0.07 -0.04 3.20 3.19 2fiyA1 HIS 273 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 2fiyA1 HIS 273 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.62 2fiyA1 ALA 274 H 0.01 0.42 -0.29 -0.55 8.40 8.00 2fiyA1 ALA 274 HA -0.08 -0.04 0.33 -0.75 4.34 3.80 2fiyA1 ALA 274 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 2fiyA1 ASP 275 H -0.24 0.12 0.13 -0.55 8.40 7.87 2fiyA1 ASP 275 HA -0.09 0.23 0.81 -0.75 4.63 4.83 2fiyA1 ASP 275 HB2 -0.07 0.25 -0.12 -0.04 2.71 2.73 2fiyA1 ASP 275 HB3 -0.12 -0.12 0.11 -0.04 2.70 2.53 2fiyA1 ALA 276 H -0.05 0.24 0.05 -0.55 8.40 8.10 2fiyA1 ALA 276 HA 0.04 0.12 0.17 -0.75 4.34 3.92 2fiyA1 ALA 276 HB3 0.05 0.04 -0.07 -0.04 1.41 1.39 2fiyA1 LEU 277 H -0.04 0.03 -0.21 -0.55 8.37 7.60 2fiyA1 LEU 277 HA 0.01 0.22 0.56 -0.75 4.35 4.38 2fiyA1 LEU 277 HB2 0.01 0.07 0.01 -0.04 1.64 1.68 2fiyA1 LEU 277 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.57 2fiyA1 LEU 277 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 2fiyA1 LEU 277 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2fiyA1 LEU 277 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.58 2fiyA1 ALA 278 H -0.09 0.02 -0.13 -0.55 8.40 7.65 2fiyA1 ALA 278 HA -0.07 0.09 0.30 -0.75 4.34 3.91 2fiyA1 ALA 278 HB3 -0.09 0.03 -0.00 -0.04 1.41 1.31 2fiyA1 ASP 279 H -0.31 0.48 -0.09 -0.55 8.40 7.93 2fiyA1 ASP 279 HA -0.17 0.08 0.36 -0.75 4.63 4.15 2fiyA1 ASP 279 HB2 -1.49 0.16 -0.05 -0.04 2.71 1.29 2fiyA1 ASP 279 HB3 -0.74 0.01 -0.09 -0.04 2.70 1.84 2fiyA1 ASP 280 H -0.11 0.22 -0.52 -0.55 8.40 7.44 2fiyA1 ASP 280 HA 0.31 0.02 0.47 -0.75 4.63 4.68 2fiyA1 ASP 280 HB2 0.21 0.23 0.15 -0.04 2.71 3.26 2fiyA1 ASP 280 HB3 0.07 0.10 0.18 -0.04 2.70 3.01 2fiyA1 LEU 281 H 0.02 0.54 -0.07 -0.55 8.37 8.31 2fiyA1 LEU 281 HA 0.09 0.03 0.32 -0.75 4.35 4.03 2fiyA1 LEU 281 HB2 -0.01 0.08 0.10 -0.04 1.64 1.78 2fiyA1 LEU 281 HB3 0.12 -0.06 0.02 -0.04 1.64 1.68 2fiyA1 LEU 281 HG 0.03 0.14 0.05 -0.04 1.64 1.82 2fiyA1 LEU 281 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2fiyA1 LEU 281 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.89 2fiyA1 ALA 282 H 0.01 0.33 -0.49 -0.55 8.40 7.71 2fiyA1 ALA 282 HA -0.05 0.04 0.55 -0.75 4.34 4.13 2fiyA1 ALA 282 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 2fiyA1 SER 283 H 0.12 0.52 -0.46 -0.55 8.46 8.09 2fiyA1 SER 283 HA 0.15 0.14 0.91 -0.75 4.49 4.94 2fiyA1 SER 283 HB2 0.14 -0.15 0.20 -0.04 3.95 4.09 2fiyA1 SER 283 HB3 0.18 0.05 -0.06 -0.04 3.93 4.06 2fiyA1 LEU 284 H 0.11 0.27 -0.14 -0.55 8.37 8.07 2fiyA1 LEU 284 HA 0.06 0.09 0.41 -0.75 4.35 4.16 2fiyA1 LEU 284 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 2fiyA1 LEU 284 HB3 0.02 -0.00 0.09 -0.04 1.64 1.71 2fiyA1 LEU 284 HG 0.08 0.13 0.07 -0.04 1.64 1.88 2fiyA1 LEU 284 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 2fiyA1 LEU 284 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 2fiyA1 ALA 285 H 0.06 0.13 -0.28 -0.55 8.40 7.76 2fiyA1 ALA 285 HA 0.00 0.06 0.47 -0.75 4.34 4.12 2fiyA1 ALA 285 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2fiyA1 LEU 286 H 0.03 0.34 -0.23 -0.55 8.37 7.97 2fiyA1 LEU 286 HA -0.05 0.03 0.42 -0.75 4.35 4.00 2fiyA1 LEU 286 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.67 2fiyA1 LEU 286 HB3 0.00 0.16 0.08 -0.04 1.64 1.84 2fiyA1 LEU 286 HG -0.16 -0.01 -0.23 -0.04 1.64 1.20 2fiyA1 LEU 286 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 2fiyA1 LEU 286 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 2fiyA1 ASP 287 H 0.01 0.27 -0.20 -0.55 8.40 7.93 2fiyA1 ASP 287 HA -0.11 0.02 0.37 -0.75 4.63 4.15 2fiyA1 ASP 287 HB2 0.04 0.19 0.19 -0.04 2.71 3.09 2fiyA1 ASP 287 HB3 0.12 -0.00 0.04 -0.04 2.70 2.82 2fiyA1 MET 288 H -0.02 0.40 -0.18 -0.55 8.47 8.12 2fiyA1 MET 288 HA -0.01 0.03 0.40 -0.75 4.52 4.18 2fiyA1 MET 288 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 2fiyA1 MET 288 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2fiyA1 MET 288 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 2fiyA1 MET 288 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.54 2fiyA1 MET 288 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 2fiyA1 ARG 289 H -0.05 0.47 -0.09 -0.55 8.46 8.23 2fiyA1 ARG 289 HA -0.04 0.01 0.47 -0.75 4.34 4.03 2fiyA1 ARG 289 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 2fiyA1 ARG 289 HB3 -0.09 0.12 0.10 -0.04 1.80 1.88 2fiyA1 ARG 289 HG2 -0.06 -0.02 -0.05 -0.04 1.67 1.50 2fiyA1 ARG 289 HG3 -0.06 -0.00 -0.09 -0.04 1.67 1.48 2fiyA1 ARG 289 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.19 2fiyA1 ARG 289 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 2fiyA1 LEU 290 H -0.19 0.55 -0.28 -0.55 8.37 7.91 2fiyA1 LEU 290 HA -0.09 0.04 0.56 -0.75 4.35 4.11 2fiyA1 LEU 290 HB2 -0.77 0.16 0.11 -0.04 1.64 1.10 2fiyA1 LEU 290 HB3 -0.63 -0.06 -0.11 -0.04 1.64 0.80 2fiyA1 LEU 290 HG -0.35 0.02 -0.08 -0.04 1.64 1.18 2fiyA1 LEU 290 HD13 -0.83 -0.02 -0.17 -0.04 0.93 -0.13 2fiyA1 LEU 290 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.33 2fiyA1 ALA 291 H -0.04 0.64 0.12 -0.55 8.40 8.57 2fiyA1 ALA 291 HA 0.09 0.23 0.57 -0.75 4.34 4.48 2fiyA1 ALA 291 HB3 0.05 -0.03 0.12 -0.04 1.41 1.51 2fiyA1 GLU 292 H -0.00 0.37 -0.42 -0.55 8.60 7.99 2fiyA1 GLU 292 HA -0.00 0.12 0.87 -0.75 4.29 4.53 2fiyA1 GLU 292 HB2 -0.01 0.11 0.08 -0.04 2.09 2.23 2fiyA1 GLU 292 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.92 2fiyA1 GLU 292 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 2fiyA1 GLU 292 HG3 -0.01 0.00 -0.07 -0.04 2.34 2.22 2fiyA1 ASP 293 H 0.03 0.24 -0.19 -0.55 8.40 7.93 2fiyA1 ASP 293 HA 0.03 0.06 0.61 -0.75 4.63 4.57 2fiyA1 ASP 293 HB2 0.15 0.05 0.20 -0.04 2.71 3.08 2fiyA1 ASP 293 HB3 0.26 -0.06 0.10 -0.04 2.70 2.95 2fiyA1 GLY 294 H 0.01 0.08 -0.71 -0.55 8.43 7.27 2fiyA1 GLY 294 HA2 -0.06 0.01 0.17 -0.51 4.01 3.62 2fiyA1 GLY 294 HA3 -0.16 0.05 0.53 -0.51 4.01 3.92 2fiyA1 TYR 295 H 0.14 0.40 0.05 -0.55 8.29 8.33 2fiyA1 TYR 295 HA 0.05 0.31 0.88 -0.75 4.56 5.05 2fiyA1 TYR 295 HB2 0.02 0.01 -0.13 -0.04 3.06 2.93 2fiyA1 TYR 295 HB3 0.29 -0.07 -0.31 -0.04 2.98 2.86 2fiyA1 TYR 295 HD2 0.00 0.00 -0.38 -0.04 7.15 6.74 2fiyA1 TYR 295 HE2 -0.03 -0.06 -0.20 -0.04 6.85 6.52 2fiyA1 LEU 296 H 0.17 0.82 0.41 -0.55 8.37 9.22 2fiyA1 LEU 296 HA 0.08 0.13 0.97 -0.75 4.35 4.77 2fiyA1 LEU 296 HB2 -0.01 0.01 0.00 -0.04 1.64 1.61 2fiyA1 LEU 296 HB3 -0.04 0.06 0.11 -0.04 1.64 1.73 2fiyA1 LEU 296 HG -0.10 -0.00 -0.43 -0.04 1.64 1.07 2fiyA1 LEU 296 HD13 -0.02 -0.03 0.07 -0.04 0.93 0.90 2fiyA1 LEU 296 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 2fiyA1 ARG 297 H -0.08 0.19 0.18 -0.55 8.46 8.20 2fiyA1 ARG 297 HA -0.63 0.22 0.99 -0.75 4.34 4.17 2fiyA1 ARG 297 HB2 -0.53 -0.01 0.09 -0.04 1.90 1.41 2fiyA1 ARG 297 HB3 -0.14 0.01 0.18 -0.04 1.80 1.80 2fiyA1 ARG 297 HG2 -0.17 -0.05 -0.15 -0.04 1.67 1.26 2fiyA1 ARG 297 HG3 -0.39 0.03 0.14 -0.04 1.67 1.40 2fiyA1 ARG 297 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.11 2fiyA1 ARG 297 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.15 2fiyA1 ARG 298 H -0.23 0.23 0.15 -0.55 8.46 8.06 2fiyA1 ARG 298 HA -0.10 0.19 0.79 -0.75 4.34 4.46 2fiyA1 ARG 298 HB2 -0.12 0.01 0.04 -0.04 1.90 1.78 2fiyA1 ARG 298 HB3 -0.11 0.02 0.17 -0.04 1.80 1.84 2fiyA1 ARG 298 HG2 -0.19 0.06 -0.18 -0.04 1.67 1.31 2fiyA1 ARG 298 HG3 -0.22 -0.00 -0.26 -0.04 1.67 1.15 2fiyA1 ARG 298 HD2 -0.61 -0.06 -0.04 -0.04 3.22 2.47 2fiyA1 ARG 298 HD3 -0.56 0.02 -0.01 -0.04 3.22 2.63 2fiyA1 SER 299 H -0.14 0.05 -0.10 -0.55 8.46 7.73 2fiyA1 SER 299 HA -0.04 0.35 0.95 -0.75 4.49 4.99 2fiyA1 SER 299 HB2 -0.04 0.09 -0.09 -0.04 3.95 3.86 2fiyA1 SER 299 HB3 -0.07 -0.04 -0.11 -0.04 3.93 3.68 2fiyA1 PRO 300 HA 0.03 0.03 0.34 -0.51 4.44 4.33 2fiyA1 PRO 300 HB2 -0.02 -0.07 -0.14 -0.04 2.28 2.00 2fiyA1 PRO 300 HB3 0.06 0.04 -0.01 -0.04 2.02 2.07 2fiyA1 PRO 300 HG2 -0.07 -0.01 0.03 -0.04 2.03 1.94 2fiyA1 PRO 300 HG3 -0.02 0.06 -0.01 -0.04 2.03 2.02 2fiyA1 PRO 300 HD2 -0.02 0.16 0.02 -0.04 3.68 3.81 2fiyA1 PRO 300 HD3 -0.02 0.32 0.16 -0.04 3.65 4.06 2fiyA1 ASN 301 H 0.02 0.24 0.17 -0.55 8.53 8.42 2fiyA1 ASN 301 HA 0.01 0.12 0.70 -0.75 4.76 4.84 2fiyA1 ASN 301 HB2 0.02 0.13 0.09 -0.04 2.88 3.08 2fiyA1 ASN 301 HB3 0.01 0.04 0.20 -0.04 2.79 2.99 2fiyA1 ASN 301 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 2fiyA1 ASN 301 HD22 0.04 0.06 0.01 -0.04 7.74 7.82 2fiyA1 LEU 302 H -0.00 0.26 0.01 -0.55 8.37 8.09 2fiyA1 LEU 302 HA 0.03 0.15 0.25 -0.75 4.35 4.03 2fiyA1 LEU 302 HB2 -0.05 0.06 -0.00 -0.04 1.64 1.61 2fiyA1 LEU 302 HB3 -0.08 -0.04 0.08 -0.04 1.64 1.56 2fiyA1 LEU 302 HG -0.07 0.05 -0.12 -0.04 1.64 1.46 2fiyA1 LEU 302 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.61 2fiyA1 LEU 302 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 2fiyA1 LEU 303 H -0.00 0.04 -0.41 -0.55 8.37 7.45 2fiyA1 LEU 303 HA -0.06 0.22 0.81 -0.75 4.35 4.56 2fiyA1 LEU 303 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2fiyA1 LEU 303 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 2fiyA1 LEU 303 HG -0.01 -0.05 -0.11 -0.04 1.64 1.42 2fiyA1 LEU 303 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2fiyA1 LEU 303 HD23 -0.06 0.05 -0.22 -0.04 0.89 0.63 2fiyA1 LEU 304 H 0.01 0.44 -0.30 -0.55 8.37 7.96 2fiyA1 LEU 304 HA -0.02 0.10 0.84 -0.75 4.35 4.52 2fiyA1 LEU 304 HB2 0.06 -0.06 -0.22 -0.04 1.64 1.37 2fiyA1 LEU 304 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 2fiyA1 LEU 304 HG -0.09 0.14 -0.30 -0.04 1.64 1.35 2fiyA1 LEU 304 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 2fiyA1 LEU 304 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 2fiyA1 ALA 305 H -0.07 0.10 0.05 -0.55 8.40 7.94 2fiyA1 ALA 305 HA -0.47 0.15 0.67 -0.75 4.34 3.94 2fiyA1 ALA 305 HB3 -0.09 -0.00 0.00 -0.04 1.41 1.28 2fiyA1 PRO 306 HA -0.20 0.09 0.55 -0.51 4.44 4.36 2fiyA1 PRO 306 HB2 -0.26 -0.07 0.07 -0.04 2.28 1.97 2fiyA1 PRO 306 HB3 -0.19 0.03 0.07 -0.04 2.02 1.90 2fiyA1 PRO 306 HG2 -0.65 0.02 0.11 -0.04 2.03 1.46 2fiyA1 PRO 306 HG3 -0.40 0.08 0.11 -0.04 2.03 1.78 2fiyA1 PRO 306 HD2 -1.66 0.01 0.25 -0.04 3.68 2.24 2fiyA1 PRO 306 HD3 -0.99 0.30 0.23 -0.04 3.65 3.14 2fiyA1 GLY 307 H -0.10 -0.01 -0.11 -0.55 8.43 7.67 2fiyA1 GLY 307 HA2 -0.11 -0.00 0.20 -0.51 4.01 3.59 2fiyA1 GLY 307 HA3 -0.22 -0.04 -0.13 -0.51 4.01 3.11 2fiyA1 GLY 308 H -0.05 0.11 -0.00 -0.55 8.43 7.95 2fiyA1 GLY 308 HA2 -0.04 0.11 0.13 -0.51 4.01 3.71 2fiyA1 GLY 308 HA3 -0.02 0.15 0.13 -0.51 4.01 3.75