============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 28 1.000 44.677 72.737 39.137 -99.200 -91.000 HIS 33 0.900 47.987 69.037 39.788 -99.200 -91.000 PHE 40 1.000 40.751 95.229 36.755 -99.200 -91.000 TYR 42 0.840 43.993 86.512 32.527 -99.200 -91.000 TRP 74 1.040 48.611 96.207 29.451 -99.200 -91.000 TRP6 74 1.020 48.223 93.907 30.027 -99.200 -91.000 PHE 103 1.000 48.026 92.890 43.480 -99.200 -91.000 TYR 104 0.840 51.747 86.324 39.586 -99.200 -91.000 HIS 106 0.900 48.314 90.578 33.438 -99.200 -91.000 HIS 110 0.900 58.836 99.763 31.020 -99.200 -91.000 HIS 122 0.900 55.425 96.676 53.421 -99.200 -91.000 HIS 125 0.900 52.034 91.236 53.057 -99.200 -91.000 PHE 130 1.000 50.024 91.787 48.243 -99.200 -91.000 TYR 138 0.840 57.563 94.529 36.465 -99.200 -91.000 TRP 141 1.040 67.174 95.406 32.741 -99.200 -91.000 TRP6 141 1.020 66.315 97.559 33.272 -99.200 -91.000 TRP 155 1.040 58.358 99.424 50.676 -99.200 -91.000 TRP6 155 1.020 59.242 100.635 48.864 -99.200 -91.000 TYR 161 0.840 59.440 87.142 35.854 -99.200 -91.000 TYR 165 0.840 61.640 77.529 30.399 -99.200 -91.000 HIS 182 0.900 72.008 87.037 44.490 -99.200 -91.000 PHE 183 1.000 68.175 89.936 43.670 -99.200 -91.000 PHE 187 1.000 59.734 81.252 34.903 -99.200 -91.000 TYR 188 0.840 53.867 79.671 40.379 -99.200 -91.000 TYR 190 0.840 53.537 84.402 30.014 -99.200 -91.000 TYR 202 0.840 46.885 76.866 15.444 -99.200 -91.000 TYR 204 0.840 54.351 81.117 7.931 -99.200 -91.000 PHE 216 1.000 48.907 81.255 17.924 -99.200 -91.000 PHE 217 1.000 44.887 82.715 12.466 -99.200 -91.000 TRP 221 1.040 45.505 90.601 24.376 -99.200 -91.000 TRP6 221 1.020 47.696 90.957 25.181 -99.200 -91.000 TYR 225 0.840 49.047 84.899 22.884 -99.200 -91.000 PHE 229 1.000 54.549 81.931 21.605 -99.200 -91.000 TRP 230 1.040 51.376 81.734 11.952 -99.200 -91.000 TRP6 230 1.020 49.563 80.374 12.596 -99.200 -91.000 HIS 233 0.900 63.766 80.280 10.294 -99.200 -91.000 HIS 234 0.900 57.436 78.293 17.694 -99.200 -91.000 PHE 235 1.000 53.269 77.222 12.115 -99.200 -91.000 TYR 249 0.840 58.386 57.991 22.357 -99.200 -91.000 TRP 263 1.040 61.909 70.425 26.774 -99.200 -91.000 TRP6 263 1.020 62.035 72.661 27.587 -99.200 -91.000 TYR 265 0.840 54.400 69.355 34.295 -99.200 -91.000 HIS 266 0.900 58.881 64.161 33.588 -99.200 -91.000 HIS 267 0.900 63.063 65.415 29.263 -99.200 -91.000 PHE 308 1.000 60.035 69.019 22.564 -99.200 -91.000 TRP 312 1.040 66.708 77.418 22.520 -99.200 -91.000 TRP6 312 1.020 65.478 79.424 22.512 -99.200 -91.000 HIS 317 0.900 66.764 83.067 13.872 -99.200 -91.000 TYR 322 0.840 62.911 87.766 30.370 -99.200 -91.000 PHE 323 1.000 63.233 91.797 27.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c91G1 LEU 4 HA 0.00 -0.07 0.22 -0.75 4.35 3.75 2c91G1 LEU 4 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 2c91G1 LEU 4 HB3 0.00 -0.15 -0.01 -0.04 1.64 1.45 2c91G1 LEU 4 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 2c91G1 LEU 4 HD13 0.02 0.03 -0.24 -0.04 0.93 0.70 2c91G1 LEU 4 HD23 0.01 0.01 0.00 -0.04 0.89 0.86 2c91G1 ARG 5 H 0.00 0.05 0.10 -0.55 8.46 8.06 2c91G1 ARG 5 HA -0.05 0.17 0.48 -0.75 4.34 4.18 2c91G1 ARG 5 HB2 -0.03 0.07 0.20 -0.04 1.90 2.10 2c91G1 ARG 5 HB3 -0.07 -0.05 0.14 -0.04 1.80 1.78 2c91G1 ARG 5 HG2 0.00 -0.14 0.08 -0.04 1.67 1.58 2c91G1 ARG 5 HG3 0.06 0.22 -0.05 -0.04 1.67 1.86 2c91G1 ARG 5 HD2 -0.23 0.08 0.09 -0.04 3.22 3.12 2c91G1 ARG 5 HD3 -0.06 -0.02 0.07 -0.04 3.22 3.16 2c91G1 PRO 6 HA 0.01 0.07 0.58 -0.51 4.44 4.59 2c91G1 PRO 6 HB2 -0.21 -0.01 -0.08 -0.04 2.28 1.95 2c91G1 PRO 6 HB3 -0.08 -0.08 -0.25 -0.04 2.02 1.57 2c91G1 PRO 6 HG2 -0.22 0.09 -0.04 -0.04 2.03 1.82 2c91G1 PRO 6 HG3 -0.08 -0.10 -0.26 -0.04 2.03 1.54 2c91G1 PRO 6 HD2 -0.04 0.20 0.32 -0.04 3.68 4.12 2c91G1 PRO 6 HD3 -0.08 0.18 0.20 -0.04 3.65 3.91 2c91G1 ALA 7 H 0.01 0.45 0.26 -0.55 8.40 8.58 2c91G1 ALA 7 HA 0.07 0.16 0.64 -0.75 4.34 4.46 2c91G1 ALA 7 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2c91G1 THR 8 H -0.03 0.21 0.18 -0.55 8.28 8.10 2c91G1 THR 8 HA -0.00 0.26 1.09 -0.75 4.39 4.98 2c91G1 THR 8 HB -1.05 -0.01 0.11 -0.04 4.32 3.33 2c91G1 THR 8 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 2c91G1 VAL 9 H -0.04 0.66 0.35 -0.55 8.24 8.67 2c91G1 VAL 9 HA 0.11 0.26 0.80 -0.75 4.13 4.54 2c91G1 VAL 9 HB -0.12 -0.09 -0.14 -0.04 2.12 1.73 2c91G1 VAL 9 HG13 0.00 -0.01 -0.36 -0.04 0.97 0.56 2c91G1 VAL 9 HG23 -0.37 0.00 -0.33 -0.04 0.95 0.22 2c91G1 LEU 10 H -0.40 0.64 0.33 -0.55 8.37 8.39 2c91G1 LEU 10 HA -0.33 0.08 0.83 -0.75 4.35 4.17 2c91G1 LEU 10 HB2 -2.01 0.07 0.00 -0.04 1.64 -0.34 2c91G1 LEU 10 HB3 -0.68 -0.04 0.15 -0.04 1.64 1.03 2c91G1 LEU 10 HG -0.26 0.03 -0.31 -0.04 1.64 1.06 2c91G1 LEU 10 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.60 2c91G1 LEU 10 HD23 -0.30 -0.01 -0.17 -0.04 0.89 0.38 2c91G1 GLY 11 H -0.12 0.55 0.27 -0.55 8.43 8.59 2c91G1 GLY 11 HA2 -0.06 0.10 0.75 -0.51 4.01 4.30 2c91G1 GLY 11 HA3 -0.07 0.01 0.35 -0.51 4.01 3.79 2c91G1 THR 12 H -0.03 0.36 0.25 -0.55 8.28 8.31 2c91G1 THR 12 HA -0.07 0.18 0.84 -0.75 4.39 4.58 2c91G1 THR 12 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 2c91G1 THR 12 HG23 -0.04 0.04 -0.22 -0.04 1.22 0.96 2c91G1 MET 13 H -0.24 0.14 -0.04 -0.55 8.47 7.78 2c91G1 MET 13 HA -0.75 0.06 0.41 -0.75 4.52 3.50 2c91G1 MET 13 HB2 -0.86 0.03 0.07 -0.04 2.15 1.36 2c91G1 MET 13 HB3 -0.38 -0.01 0.05 -0.04 2.03 1.65 2c91G1 MET 13 HG2 -0.47 0.01 -0.12 -0.04 2.63 2.01 2c91G1 MET 13 HG3 -0.95 -0.01 -0.00 -0.04 2.56 1.56 2c91G1 MET 13 HE3 -0.28 0.01 -0.05 -0.04 2.10 1.74 2c91G1 GLU 14 H -0.15 0.14 -0.25 -0.55 8.60 7.79 2c91G1 GLU 14 HA -0.12 0.15 0.76 -0.75 4.29 4.34 2c91G1 GLU 14 HB2 -0.08 0.23 0.13 -0.04 2.09 2.33 2c91G1 GLU 14 HB3 -0.06 -0.13 0.20 -0.04 1.99 1.96 2c91G1 GLU 14 HG2 -0.16 -0.06 -0.14 -0.04 2.34 1.94 2c91G1 GLU 14 HG3 -0.09 0.03 -0.00 -0.04 2.34 2.24 2c91G1 MET 15 H -0.06 0.36 -0.38 -0.55 8.47 7.84 2c91G1 MET 15 HA -0.02 0.08 0.58 -0.75 4.52 4.41 2c91G1 MET 15 HB2 -0.01 0.13 0.19 -0.04 2.15 2.42 2c91G1 MET 15 HB3 -0.01 0.06 -0.02 -0.04 2.03 2.02 2c91G1 MET 15 HG2 -0.02 -0.04 -0.08 -0.04 2.63 2.44 2c91G1 MET 15 HG3 -0.04 -0.13 -0.01 -0.04 2.56 2.33 2c91G1 MET 15 HE3 -0.04 0.01 -0.07 -0.04 2.10 1.95 2c91G1 GLY 16 H -0.01 0.75 0.26 -0.55 8.43 8.88 2c91G1 GLY 16 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2c91G1 GLY 16 HA3 -0.01 0.08 0.60 -0.51 4.01 4.18 2c91G1 ARG 17 H -0.03 0.31 -0.27 -0.55 8.46 7.92 2c91G1 ARG 17 HA -0.01 0.24 0.88 -0.75 4.34 4.69 2c91G1 ARG 17 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.82 2c91G1 ARG 17 HB3 -0.05 -0.06 0.15 -0.04 1.80 1.80 2c91G1 ARG 17 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.53 2c91G1 ARG 17 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.66 2c91G1 ARG 17 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2c91G1 ARG 17 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 2c91G1 ARG 18 H -0.04 0.07 0.19 -0.55 8.46 8.13 2c91G1 ARG 18 HA -0.01 0.18 0.73 -0.75 4.34 4.49 2c91G1 ARG 18 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.94 2c91G1 ARG 18 HB3 -0.02 -0.03 0.20 -0.04 1.80 1.91 2c91G1 ARG 18 HG2 -0.01 0.17 0.10 -0.04 1.67 1.90 2c91G1 ARG 18 HG3 -0.00 0.01 0.19 -0.04 1.67 1.84 2c91G1 ARG 18 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2c91G1 ARG 18 HD3 0.01 0.04 0.03 -0.04 3.22 3.25 2c91G1 MET 19 H -0.02 0.39 -0.00 -0.55 8.47 8.29 2c91G1 MET 19 HA -0.01 0.15 0.83 -0.75 4.52 4.73 2c91G1 MET 19 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.97 2c91G1 MET 19 HB3 -0.01 -0.01 -0.20 -0.04 2.03 1.77 2c91G1 MET 19 HG2 -0.01 0.06 -0.35 -0.04 2.63 2.28 2c91G1 MET 19 HG3 -0.03 -0.04 -0.27 -0.04 2.56 2.18 2c91G1 MET 19 HE3 -0.01 0.00 -0.41 -0.04 2.10 1.64 2c91G1 ASP 20 H -0.00 0.11 0.14 -0.55 8.40 8.10 2c91G1 ASP 20 HA -0.00 0.24 0.61 -0.75 4.63 4.72 2c91G1 ASP 20 HB2 -0.00 0.00 0.21 -0.04 2.71 2.88 2c91G1 ASP 20 HB3 -0.00 0.16 0.09 -0.04 2.70 2.91 2c91G1 ALA 21 H 0.00 0.24 0.15 -0.55 8.40 8.24 2c91G1 ALA 21 HA 0.00 0.14 0.37 -0.75 4.34 4.10 2c91G1 ALA 21 HB3 0.00 0.06 0.09 -0.04 1.41 1.53 2c91G1 SER 22 H 0.00 0.06 -0.17 -0.55 8.46 7.81 2c91G1 SER 22 HA 0.01 0.20 0.39 -0.75 4.49 4.33 2c91G1 SER 22 HB2 0.01 0.09 0.02 -0.04 3.95 4.02 2c91G1 SER 22 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2c91G1 ALA 23 H 0.00 0.03 -0.17 -0.55 8.40 7.72 2c91G1 ALA 23 HA 0.01 0.08 0.43 -0.75 4.34 4.10 2c91G1 ALA 23 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.41 2c91G1 SER 24 H 0.00 0.49 -0.41 -0.55 8.46 7.99 2c91G1 SER 24 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 2c91G1 SER 24 HB2 0.00 0.13 0.06 -0.04 3.95 4.10 2c91G1 SER 24 HB3 -0.00 0.00 -0.07 -0.04 3.93 3.82 2c91G1 ALA 25 H 0.01 0.63 -0.11 -0.55 8.40 8.38 2c91G1 ALA 25 HA 0.02 0.06 0.37 -0.75 4.34 4.03 2c91G1 ALA 25 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2c91G1 ALA 26 H 0.02 0.51 -0.19 -0.55 8.40 8.19 2c91G1 ALA 26 HA 0.02 0.08 0.45 -0.75 4.34 4.14 2c91G1 ALA 26 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2c91G1 SER 27 H 0.02 0.43 -0.34 -0.55 8.46 8.03 2c91G1 SER 27 HA 0.05 -0.01 0.43 -0.75 4.49 4.20 2c91G1 SER 27 HB2 0.00 0.17 0.12 -0.04 3.95 4.20 2c91G1 SER 27 HB3 0.00 -0.05 -0.06 -0.04 3.93 3.78 2c91G1 VAL 28 H 0.03 0.57 -0.06 -0.55 8.24 8.23 2c91G1 VAL 28 HA 0.12 0.02 0.42 -0.75 4.13 3.93 2c91G1 VAL 28 HB 0.05 0.10 0.12 -0.04 2.12 2.34 2c91G1 VAL 28 HG13 0.10 0.01 -0.14 -0.04 0.97 0.90 2c91G1 VAL 28 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 2c91G1 ARG 29 H 0.06 0.62 -0.15 -0.55 8.46 8.44 2c91G1 ARG 29 HA 0.06 0.04 0.37 -0.75 4.34 4.06 2c91G1 ARG 29 HB2 0.04 0.10 0.12 -0.04 1.90 2.12 2c91G1 ARG 29 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 2c91G1 ARG 29 HG2 0.02 -0.01 -0.18 -0.04 1.67 1.46 2c91G1 ARG 29 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2c91G1 ARG 29 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 2c91G1 ARG 29 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 2c91G1 ALA 30 H 0.07 0.52 -0.22 -0.55 8.40 8.23 2c91G1 ALA 30 HA 0.04 0.02 0.43 -0.75 4.34 4.08 2c91G1 ALA 30 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 2c91G1 PHE 31 H 0.23 0.52 -0.25 -0.55 8.34 8.29 2c91G1 PHE 31 HA 0.11 0.01 0.41 -0.75 4.62 4.39 2c91G1 PHE 31 HB2 0.05 -0.08 0.03 -0.04 3.15 3.10 2c91G1 PHE 31 HB3 0.05 0.11 0.16 -0.04 3.06 3.34 2c91G1 PHE 31 HD2 0.05 0.03 -0.16 -0.04 7.28 7.15 2c91G1 PHE 31 HE2 -0.07 -0.04 -0.43 -0.04 7.38 6.81 2c91G1 PHE 31 HZ 0.00 0.06 0.10 -0.04 7.32 7.45 2c91G1 LEU 32 H 0.16 0.64 -0.08 -0.55 8.37 8.54 2c91G1 LEU 32 HA -0.18 0.20 0.43 -0.75 4.35 4.05 2c91G1 LEU 32 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 2c91G1 LEU 32 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2c91G1 LEU 32 HG 0.25 0.08 -0.01 -0.04 1.64 1.93 2c91G1 LEU 32 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.87 2c91G1 LEU 32 HD23 0.13 0.00 -0.08 -0.04 0.89 0.90 2c91G1 GLU 33 H -0.01 0.52 -0.21 -0.55 8.60 8.36 2c91G1 GLU 33 HA -0.05 0.00 0.41 -0.75 4.29 3.90 2c91G1 GLU 33 HB2 -0.00 0.14 0.15 -0.04 2.09 2.34 2c91G1 GLU 33 HB3 -0.02 0.11 0.06 -0.04 1.99 2.10 2c91G1 GLU 33 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 2c91G1 GLU 33 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.22 2c91G1 ARG 34 H -0.13 0.33 -0.45 -0.55 8.46 7.65 2c91G1 ARG 34 HA -0.16 0.09 0.64 -0.75 4.34 4.15 2c91G1 ARG 34 HB2 -0.22 0.05 0.09 -0.04 1.90 1.78 2c91G1 ARG 34 HB3 -0.23 -0.02 0.17 -0.04 1.80 1.68 2c91G1 ARG 34 HG2 -0.04 0.03 -0.03 -0.04 1.67 1.59 2c91G1 ARG 34 HG3 0.03 -0.08 0.01 -0.04 1.67 1.59 2c91G1 ARG 34 HD2 -0.05 0.04 -0.00 -0.04 3.22 3.17 2c91G1 ARG 34 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.07 2c91G1 GLY 35 H -0.25 0.57 -0.48 -0.55 8.43 7.72 2c91G1 GLY 35 HA2 -0.18 0.01 0.28 -0.51 4.01 3.61 2c91G1 GLY 35 HA3 -0.26 0.04 0.48 -0.51 4.01 3.76 2c91G1 HIS 36 H -0.61 0.16 -0.11 -0.55 8.41 7.31 2c91G1 HIS 36 HA -0.22 0.12 0.66 -0.75 4.63 4.44 2c91G1 HIS 36 HB2 -2.09 0.01 -0.09 -0.04 3.26 1.06 2c91G1 HIS 36 HB3 -0.56 -0.01 0.15 -0.04 3.20 2.73 2c91G1 HIS 36 HD2 -0.41 -0.00 0.01 -0.04 6.97 6.53 2c91G1 HIS 36 HE1 -0.08 0.06 -0.02 -0.04 7.75 7.67 2c91G1 SER 37 H 0.10 -0.00 0.25 -0.55 8.46 8.27 2c91G1 SER 37 HA 0.12 0.18 0.89 -0.75 4.49 4.92 2c91G1 SER 37 HB2 0.08 0.13 0.14 -0.04 3.95 4.25 2c91G1 SER 37 HB3 0.03 0.10 -0.19 -0.04 3.93 3.83 2c91G1 GLU 38 H 0.33 0.09 0.26 -0.55 8.60 8.73 2c91G1 GLU 38 HA 0.15 0.28 1.10 -0.75 4.29 5.08 2c91G1 GLU 38 HB2 0.13 0.01 0.12 -0.04 2.09 2.31 2c91G1 GLU 38 HB3 0.12 -0.01 -0.17 -0.04 1.99 1.89 2c91G1 GLU 38 HG2 0.12 0.01 -0.07 -0.04 2.34 2.36 2c91G1 GLU 38 HG3 0.11 0.03 -0.04 -0.04 2.34 2.39 2c91G1 LEU 39 H 0.08 0.63 0.36 -0.55 8.37 8.90 2c91G1 LEU 39 HA -0.12 0.12 1.01 -0.75 4.35 4.60 2c91G1 LEU 39 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 2c91G1 LEU 39 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 2c91G1 LEU 39 HG 0.09 0.13 -0.14 -0.04 1.64 1.67 2c91G1 LEU 39 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2c91G1 LEU 39 HD23 -0.08 0.01 -0.27 -0.04 0.89 0.52 2c91G1 ASP 40 H -0.05 0.69 0.31 -0.55 8.40 8.81 2c91G1 ASP 40 HA 0.08 0.19 1.03 -0.75 4.63 5.18 2c91G1 ASP 40 HB2 0.06 0.02 -0.20 -0.04 2.71 2.54 2c91G1 ASP 40 HB3 0.01 -0.10 0.09 -0.04 2.70 2.66 2c91G1 THR 41 H 0.05 0.81 0.26 -0.55 8.28 8.84 2c91G1 THR 41 HA 0.24 0.03 0.72 -0.75 4.39 4.62 2c91G1 THR 41 HB 0.06 0.05 -0.22 -0.04 4.32 4.17 2c91G1 THR 41 HG23 0.02 0.06 -0.12 -0.04 1.22 1.14 2c91G1 ALA 42 H -0.23 0.32 0.17 -0.55 8.40 8.12 2c91G1 ALA 42 HA -0.21 -0.06 0.66 -0.75 4.34 3.97 2c91G1 ALA 42 HB3 -1.06 0.04 -0.09 -0.04 1.41 0.26 2c91G1 PHE 43 H 0.10 0.52 0.29 -0.55 8.34 8.71 2c91G1 PHE 43 HA -0.02 0.12 0.50 -0.75 4.62 4.46 2c91G1 PHE 43 HB2 0.01 0.08 0.19 -0.04 3.15 3.39 2c91G1 PHE 43 HB3 -0.01 -0.05 0.26 -0.04 3.06 3.21 2c91G1 PHE 43 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.21 2c91G1 PHE 43 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 2c91G1 PHE 43 HZ 0.03 0.04 -0.04 -0.04 7.32 7.30 2c91G1 MET 44 H 0.05 0.03 -0.29 -0.55 8.47 7.72 2c91G1 MET 44 HA 0.13 0.12 0.11 -0.75 4.52 4.12 2c91G1 MET 44 HB2 0.35 -0.00 0.01 -0.04 2.15 2.46 2c91G1 MET 44 HB3 0.17 -0.03 -0.02 -0.04 2.03 2.11 2c91G1 MET 44 HG2 0.23 -0.04 -0.16 -0.04 2.63 2.62 2c91G1 MET 44 HG3 0.41 0.01 -0.04 -0.04 2.56 2.90 2c91G1 MET 44 HE3 -0.17 0.00 -0.06 -0.04 2.10 1.82 2c91G1 TYR 45 H -0.17 0.22 -0.36 -0.55 8.29 7.42 2c91G1 TYR 45 HA -0.03 -0.03 0.19 -0.75 4.56 3.94 2c91G1 TYR 45 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 2c91G1 TYR 45 HB3 -0.05 0.19 0.07 -0.04 2.98 3.15 2c91G1 TYR 45 HD2 -0.03 0.01 -0.11 -0.04 7.15 6.99 2c91G1 TYR 45 HE2 -0.03 0.06 -0.17 -0.04 6.85 6.67 2c91G1 CYS 46 H 0.08 0.14 0.23 -0.55 8.50 8.40 2c91G1 CYS 46 HA 0.02 0.06 0.33 -0.75 4.58 4.24 2c91G1 CYS 46 HB2 0.01 -0.08 0.07 -0.04 2.97 2.94 2c91G1 CYS 46 HB3 0.00 0.16 0.03 -0.04 2.97 3.12 2c91G1 ASP 47 H 0.02 0.31 -0.02 -0.55 8.40 8.16 2c91G1 ASP 47 HA -0.06 0.06 0.28 -0.75 4.63 4.15 2c91G1 ASP 47 HB2 0.00 -0.08 -0.09 -0.04 2.71 2.50 2c91G1 ASP 47 HB3 -0.02 0.14 0.02 -0.04 2.70 2.80 2c91G1 GLY 48 H -0.09 0.21 -0.54 -0.55 8.43 7.46 2c91G1 GLY 48 HA2 -0.16 0.03 0.30 -0.51 4.01 3.66 2c91G1 GLY 48 HA3 -0.15 0.16 0.68 -0.51 4.01 4.19 2c91G1 GLN 49 H -0.02 0.54 -0.14 -0.55 8.47 8.31 2c91G1 GLN 49 HA -0.01 0.07 0.46 -0.75 4.36 4.12 2c91G1 GLN 49 HB2 -0.00 0.05 0.21 -0.04 2.15 2.37 2c91G1 GLN 49 HB3 -0.00 -0.10 0.10 -0.04 2.02 1.97 2c91G1 GLN 49 HG2 -0.02 0.18 0.05 -0.04 2.40 2.58 2c91G1 GLN 49 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.40 2c91G1 GLN 49 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.95 2c91G1 GLN 49 HE22 -0.01 -0.06 0.05 -0.04 7.69 7.63 2c91G1 SER 50 H 0.02 0.29 -0.10 -0.55 8.46 8.13 2c91G1 SER 50 HA 0.02 0.06 0.42 -0.75 4.49 4.24 2c91G1 SER 50 HB2 0.07 0.18 0.10 -0.04 3.95 4.26 2c91G1 SER 50 HB3 0.13 -0.05 0.10 -0.04 3.93 4.06 2c91G1 GLU 51 H 0.00 0.14 -0.23 -0.55 8.60 7.97 2c91G1 GLU 51 HA 0.02 0.03 0.40 -0.75 4.29 3.98 2c91G1 GLU 51 HB2 -0.02 0.11 0.04 -0.04 2.09 2.17 2c91G1 GLU 51 HB3 0.01 0.08 -0.16 -0.04 1.99 1.88 2c91G1 GLU 51 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 2c91G1 GLU 51 HG3 -0.01 -0.09 -0.07 -0.04 2.34 2.14 2c91G1 ASN 52 H -0.01 0.43 -0.19 -0.55 8.53 8.21 2c91G1 ASN 52 HA 0.00 0.26 0.45 -0.75 4.76 4.72 2c91G1 ASN 52 HB2 -0.01 -0.02 0.18 -0.04 2.88 2.99 2c91G1 ASN 52 HB3 -0.00 -0.04 -0.06 -0.04 2.79 2.64 2c91G1 ASN 52 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 2c91G1 ASN 52 HD22 -0.02 -0.05 -0.16 -0.04 7.74 7.46 2c91G1 ILE 53 H 0.00 0.64 -0.14 -0.55 8.25 8.20 2c91G1 ILE 53 HA 0.00 -0.00 0.45 -0.75 4.18 3.88 2c91G1 ILE 53 HB 0.00 0.17 0.11 -0.04 1.89 2.13 2c91G1 ILE 53 HG12 0.00 -0.11 0.01 -0.04 1.49 1.36 2c91G1 ILE 53 HG13 0.00 0.14 0.05 -0.04 1.21 1.36 2c91G1 ILE 53 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 2c91G1 ILE 53 HD13 -0.00 -0.03 -0.27 -0.04 0.88 0.54 2c91G1 LEU 54 H 0.01 0.47 -0.21 -0.55 8.37 8.09 2c91G1 LEU 54 HA 0.01 -0.03 0.34 -0.75 4.35 3.92 2c91G1 LEU 54 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 2c91G1 LEU 54 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 2c91G1 LEU 54 HG 0.01 0.16 0.04 -0.04 1.64 1.81 2c91G1 LEU 54 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.71 2c91G1 LEU 54 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2c91G1 GLY 55 H 0.01 0.54 -0.28 -0.55 8.43 8.16 2c91G1 GLY 55 HA2 0.02 0.12 0.43 -0.51 4.01 4.07 2c91G1 GLY 55 HA3 0.01 0.32 0.34 -0.51 4.01 4.17 2c91G1 GLY 56 H 0.01 0.36 -0.36 -0.55 8.43 7.90 2c91G1 GLY 56 HA2 0.01 0.07 0.54 -0.51 4.01 4.12 2c91G1 GLY 56 HA3 0.01 -0.03 0.33 -0.51 4.01 3.82 2c91G1 LEU 57 H 0.01 0.39 -0.41 -0.55 8.37 7.81 2c91G1 LEU 57 HA 0.01 0.02 0.26 -0.75 4.35 3.89 2c91G1 LEU 57 HB2 0.02 0.19 0.08 -0.04 1.64 1.89 2c91G1 LEU 57 HB3 0.02 -0.05 0.06 -0.04 1.64 1.63 2c91G1 LEU 57 HG 0.01 0.28 0.00 -0.04 1.64 1.89 2c91G1 LEU 57 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 2c91G1 LEU 57 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 2c91G1 GLY 58 H 0.01 0.23 -0.49 -0.55 8.43 7.64 2c91G1 GLY 58 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 2c91G1 GLY 58 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 2c91G1 LEU 59 H 0.02 0.13 -0.12 -0.55 8.37 7.85 2c91G1 LEU 59 HA 0.03 0.21 0.67 -0.75 4.35 4.50 2c91G1 LEU 59 HB2 0.03 -0.02 -0.09 -0.04 1.64 1.52 2c91G1 LEU 59 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 2c91G1 LEU 59 HG 0.03 -0.06 -0.31 -0.04 1.64 1.27 2c91G1 LEU 59 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 2c91G1 LEU 59 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 2c91G1 GLY 60 H 0.02 0.05 -0.19 -0.55 8.43 7.76 2c91G1 GLY 60 HA2 0.01 0.09 0.29 -0.51 4.01 3.89 2c91G1 GLY 60 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 2c91G1 LEU 61 H 0.02 0.08 -0.13 -0.55 8.37 7.79 2c91G1 LEU 61 HA 0.03 0.09 0.31 -0.75 4.35 4.03 2c91G1 LEU 61 HB2 0.02 0.17 -0.01 -0.04 1.64 1.79 2c91G1 LEU 61 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 2c91G1 LEU 61 HG 0.03 -0.07 -0.12 -0.04 1.64 1.43 2c91G1 LEU 61 HD13 0.03 0.00 -0.13 -0.04 0.93 0.80 2c91G1 LEU 61 HD23 0.05 0.00 -0.23 -0.04 0.89 0.67 2c91G1 GLY 62 H 0.03 0.13 0.15 -0.55 8.43 8.19 2c91G1 GLY 62 HA2 0.02 -0.06 0.33 -0.51 4.01 3.79 2c91G1 GLY 62 HA3 0.02 0.18 0.36 -0.51 4.01 4.06 2c91G1 SER 63 H 0.02 0.34 -0.72 -0.55 8.46 7.56 2c91G1 SER 63 HA 0.00 0.14 0.74 -0.75 4.49 4.62 2c91G1 SER 63 HB2 0.00 -0.04 0.05 -0.04 3.95 3.93 2c91G1 SER 63 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 2c91G1 GLY 64 H 0.01 0.22 -0.46 -0.55 8.43 7.66 2c91G1 GLY 64 HA2 0.01 -0.04 0.38 -0.51 4.01 3.86 2c91G1 GLY 64 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 2c91G1 ASP 65 H 0.01 -0.04 0.21 -0.55 8.40 8.03 2c91G1 ASP 65 HA 0.01 -0.06 0.35 -0.75 4.63 4.17 2c91G1 ASP 65 HB2 0.01 0.41 -0.21 -0.04 2.71 2.87 2c91G1 ASP 65 HB3 0.01 -0.09 0.16 -0.04 2.70 2.74 2c91G1 CYS 66 H 0.02 -0.01 0.16 -0.55 8.50 8.11 2c91G1 CYS 66 HA 0.02 0.14 0.82 -0.75 4.58 4.80 2c91G1 CYS 66 HB2 0.02 0.37 -0.55 -0.04 2.97 2.76 2c91G1 CYS 66 HB3 0.02 -0.16 -0.22 -0.04 2.97 2.58 2c91G1 THR 67 H 0.02 0.16 0.18 -0.55 8.28 8.10 2c91G1 THR 67 HA 0.03 0.10 0.38 -0.75 4.39 4.14 2c91G1 THR 67 HB 0.01 0.00 0.04 -0.04 4.32 4.33 2c91G1 THR 67 HG23 0.02 0.01 0.09 -0.04 1.22 1.29 2c91G1 VAL 68 H 0.04 0.03 0.05 -0.55 8.24 7.82 2c91G1 VAL 68 HA 0.09 0.24 0.60 -0.75 4.13 4.30 2c91G1 VAL 68 HB 0.06 0.01 0.04 -0.04 2.12 2.19 2c91G1 VAL 68 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.83 2c91G1 VAL 68 HG23 0.07 -0.01 0.03 -0.04 0.95 1.00 2c91G1 LYS 69 H 0.10 0.65 0.38 -0.55 8.42 8.99 2c91G1 LYS 69 HA 0.06 0.09 0.79 -0.75 4.32 4.51 2c91G1 LYS 69 HB2 0.10 -0.10 0.07 -0.04 1.87 1.90 2c91G1 LYS 69 HB3 0.08 -0.05 0.01 -0.04 1.79 1.80 2c91G1 LYS 69 HG2 0.07 0.15 -0.06 -0.04 1.46 1.58 2c91G1 LYS 69 HG3 0.08 -0.02 -0.05 -0.04 1.46 1.42 2c91G1 LYS 69 HD2 0.06 -0.09 -0.04 -0.04 1.69 1.58 2c91G1 LYS 69 HD3 0.05 0.10 -0.42 -0.04 1.68 1.37 2c91G1 LYS 69 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 2c91G1 LYS 69 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.91 2c91G1 ILE 70 H 0.06 0.13 0.24 -0.55 8.25 8.14 2c91G1 ILE 70 HA 0.07 0.22 1.05 -0.75 4.18 4.77 2c91G1 ILE 70 HB 0.05 0.06 -0.09 -0.04 1.89 1.87 2c91G1 ILE 70 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 2c91G1 ILE 70 HG13 0.06 -0.04 -0.37 -0.04 1.21 0.82 2c91G1 ILE 70 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 2c91G1 ILE 70 HD13 0.04 0.00 -0.09 -0.04 0.88 0.80 2c91G1 ALA 71 H 0.08 0.61 0.33 -0.55 8.40 8.87 2c91G1 ALA 71 HA 0.07 0.31 1.04 -0.75 4.34 5.01 2c91G1 ALA 71 HB3 0.19 -0.01 0.03 -0.04 1.41 1.58 2c91G1 THR 72 H 0.12 0.55 0.27 -0.55 8.28 8.67 2c91G1 THR 72 HA 0.01 0.32 0.24 -0.75 4.39 4.20 2c91G1 THR 72 HB 0.06 0.08 -0.18 -0.04 4.32 4.24 2c91G1 THR 72 HG23 0.17 0.03 -0.14 -0.04 1.22 1.23 2c91G1 LYS 73 H -0.00 0.03 0.24 -0.55 8.42 8.13 2c91G1 LYS 73 HA -0.25 0.27 1.00 -0.75 4.32 4.58 2c91G1 LYS 73 HB2 -0.38 -0.17 -0.09 -0.04 1.87 1.19 2c91G1 LYS 73 HB3 -0.35 0.09 -0.12 -0.04 1.79 1.38 2c91G1 LYS 73 HG2 -0.19 0.15 -0.48 -0.04 1.46 0.90 2c91G1 LYS 73 HG3 -0.32 0.13 -0.16 -0.04 1.46 1.07 2c91G1 LYS 73 HD2 -1.38 -0.12 -0.15 -0.04 1.69 -0.00 2c91G1 LYS 73 HD3 -0.86 0.06 -0.20 -0.04 1.68 0.64 2c91G1 LYS 73 HE2 -0.60 -0.01 -0.18 -0.04 2.99 2.16 2c91G1 LYS 73 HE3 -0.61 0.05 -0.22 -0.04 2.99 2.18 2c91G1 ALA 74 H -0.39 0.70 0.36 -0.55 8.40 8.53 2c91G1 ALA 74 HA -0.10 0.08 0.92 -0.75 4.34 4.48 2c91G1 ALA 74 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 2c91G1 ASN 75 H -0.23 0.26 0.18 -0.55 8.53 8.18 2c91G1 ASN 75 HA -0.53 0.18 0.91 -0.75 4.76 4.57 2c91G1 ASN 75 HB2 -1.83 0.04 0.06 -0.04 2.88 1.10 2c91G1 ASN 75 HB3 -0.60 -0.02 -0.21 -0.04 2.79 1.93 2c91G1 ASN 75 HD21 0.38 0.08 -0.06 -0.04 7.03 7.39 2c91G1 ASN 75 HD22 0.15 -0.07 -0.04 -0.04 7.74 7.74 2c91G1 PRO 76 HA -0.18 0.29 0.47 -0.51 4.44 4.51 2c91G1 PRO 76 HB2 -0.13 -0.04 0.04 -0.04 2.28 2.11 2c91G1 PRO 76 HB3 -0.20 -0.04 -0.07 -0.04 2.02 1.67 2c91G1 PRO 76 HG2 -0.42 0.00 -0.10 -0.04 2.03 1.47 2c91G1 PRO 76 HG3 -0.34 0.25 -0.28 -0.04 2.03 1.62 2c91G1 PRO 76 HD2 -1.55 0.05 0.12 -0.04 3.68 2.26 2c91G1 PRO 76 HD3 -0.60 0.24 0.13 -0.04 3.65 3.38 2c91G1 TRP 77 H -0.23 0.05 -0.34 -0.55 7.97 6.90 2c91G1 TRP 77 HA -0.01 0.06 0.13 -0.75 4.62 4.05 2c91G1 TRP 77 HB2 0.05 0.04 -0.02 -0.04 3.23 3.25 2c91G1 TRP 77 HB3 0.03 0.02 0.07 -0.04 3.23 3.31 2c91G1 TRP 77 HD1 -0.02 0.01 -0.06 -0.04 7.22 7.11 2c91G1 TRP 77 HE1 -0.01 0.06 -0.04 -0.04 10.20 10.17 2c91G1 TRP 77 HE3 0.03 0.01 -0.06 -0.04 7.59 7.53 2c91G1 TRP 77 HZ2 -0.01 0.07 -0.09 -0.04 7.44 7.37 2c91G1 TRP 77 HZ3 -0.39 -0.05 -0.08 -0.04 7.13 6.57 2c91G1 TRP 77 HH2 -0.62 0.04 -0.11 -0.04 7.19 6.46 2c91G1 GLU 78 H 0.21 0.15 0.16 -0.55 8.60 8.58 2c91G1 GLU 78 HA 0.09 0.04 0.32 -0.75 4.29 3.99 2c91G1 GLU 78 HB2 0.17 0.09 -0.25 -0.04 2.09 2.06 2c91G1 GLU 78 HB3 0.10 0.07 0.20 -0.04 1.99 2.32 2c91G1 GLU 78 HG2 0.05 0.04 0.05 -0.04 2.34 2.45 2c91G1 GLU 78 HG3 0.11 -0.10 -0.01 -0.04 2.34 2.30 2c91G1 GLY 79 H 0.09 0.00 -0.25 -0.55 8.43 7.73 2c91G1 GLY 79 HA2 0.04 -0.03 0.28 -0.51 4.01 3.79 2c91G1 GLY 79 HA3 0.04 0.16 0.54 -0.51 4.01 4.25 2c91G1 LYS 80 H 0.05 0.39 -0.40 -0.55 8.42 7.91 2c91G1 LYS 80 HA -0.00 0.07 0.33 -0.75 4.32 3.96 2c91G1 LYS 80 HB2 -0.04 -0.07 -0.10 -0.04 1.87 1.62 2c91G1 LYS 80 HB3 -0.09 0.01 0.00 -0.04 1.79 1.67 2c91G1 LYS 80 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.37 2c91G1 LYS 80 HG3 0.08 0.14 -0.10 -0.04 1.46 1.53 2c91G1 LYS 80 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.49 2c91G1 LYS 80 HD3 0.17 -0.03 -0.05 -0.04 1.68 1.73 2c91G1 LYS 80 HE2 0.29 -0.08 -0.11 -0.04 2.99 3.05 2c91G1 LYS 80 HE3 0.15 0.33 -0.12 -0.04 2.99 3.31 2c91G1 SER 81 H -0.03 0.38 0.02 -0.55 8.46 8.28 2c91G1 SER 81 HA -0.06 -0.04 0.37 -0.75 4.49 4.00 2c91G1 SER 81 HB2 -0.03 -0.10 0.11 -0.04 3.95 3.89 2c91G1 SER 81 HB3 -0.02 0.11 -0.23 -0.04 3.93 3.75 2c91G1 LEU 82 H -0.08 0.08 0.09 -0.55 8.37 7.91 2c91G1 LEU 82 HA -0.10 0.25 0.67 -0.75 4.35 4.42 2c91G1 LEU 82 HB2 -0.08 -0.03 0.11 -0.04 1.64 1.60 2c91G1 LEU 82 HB3 -0.08 0.04 0.15 -0.04 1.64 1.70 2c91G1 LEU 82 HG -0.17 -0.12 -0.19 -0.04 1.64 1.11 2c91G1 LEU 82 HD13 -0.10 0.03 0.04 -0.04 0.93 0.85 2c91G1 LEU 82 HD23 -0.19 0.06 -0.30 -0.04 0.89 0.43 2c91G1 LYS 83 H -0.05 0.08 -0.16 -0.55 8.42 7.74 2c91G1 LYS 83 HA -0.04 0.12 0.49 -0.75 4.32 4.14 2c91G1 LYS 83 HB2 -0.03 0.01 0.05 -0.04 1.87 1.85 2c91G1 LYS 83 HB3 -0.03 0.01 0.07 -0.04 1.79 1.81 2c91G1 LYS 83 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.35 2c91G1 LYS 83 HG3 -0.02 0.08 0.04 -0.04 1.46 1.52 2c91G1 LYS 83 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 2c91G1 LYS 83 HD3 -0.01 0.01 0.07 -0.04 1.68 1.70 2c91G1 LYS 83 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 2c91G1 LYS 83 HE3 -0.00 0.03 0.03 -0.04 2.99 3.02 2c91G1 PRO 84 HA -0.04 0.09 0.40 -0.51 4.44 4.38 2c91G1 PRO 84 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.28 2c91G1 PRO 84 HB3 -0.04 0.09 0.07 -0.04 2.02 2.10 2c91G1 PRO 84 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 2c91G1 PRO 84 HG3 -0.07 0.23 0.03 -0.04 2.03 2.18 2c91G1 PRO 84 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 2c91G1 PRO 84 HD3 -0.04 0.11 0.10 -0.04 3.65 3.78 2c91G1 ASP 85 H -0.03 0.11 -0.17 -0.55 8.40 7.76 2c91G1 ASP 85 HA -0.03 0.11 0.36 -0.75 4.63 4.32 2c91G1 ASP 85 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.67 2c91G1 ASP 85 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.66 2c91G1 SER 86 H -0.04 0.09 -0.33 -0.55 8.46 7.63 2c91G1 SER 86 HA -0.07 0.05 0.42 -0.75 4.49 4.13 2c91G1 SER 86 HB2 -0.06 0.08 0.11 -0.04 3.95 4.04 2c91G1 SER 86 HB3 -0.07 0.04 -0.03 -0.04 3.93 3.83 2c91G1 ILE 87 H -0.05 0.53 -0.15 -0.55 8.25 8.03 2c91G1 ILE 87 HA -0.04 -0.01 0.43 -0.75 4.18 3.80 2c91G1 ILE 87 HB 0.19 -0.04 -0.01 -0.04 1.89 1.99 2c91G1 ILE 87 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.40 2c91G1 ILE 87 HG13 0.01 0.06 -0.12 -0.04 1.21 1.12 2c91G1 ILE 87 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.79 2c91G1 ILE 87 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 2c91G1 ARG 88 H -0.04 0.51 -0.22 -0.55 8.46 8.15 2c91G1 ARG 88 HA -0.07 0.03 0.41 -0.75 4.34 3.95 2c91G1 ARG 88 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 2c91G1 ARG 88 HB3 -0.04 0.09 0.12 -0.04 1.80 1.93 2c91G1 ARG 88 HG2 -0.04 -0.00 -0.27 -0.04 1.67 1.31 2c91G1 ARG 88 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2c91G1 ARG 88 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.08 2c91G1 ARG 88 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 2c91G1 SER 89 H -0.06 0.54 -0.16 -0.55 8.46 8.23 2c91G1 SER 89 HA -0.03 0.02 0.34 -0.75 4.49 4.07 2c91G1 SER 89 HB2 -0.04 0.09 0.15 -0.04 3.95 4.11 2c91G1 SER 89 HB3 -0.10 0.06 0.13 -0.04 3.93 3.98 2c91G1 GLN 90 H -0.17 0.60 -0.10 -0.55 8.47 8.25 2c91G1 GLN 90 HA -0.36 0.02 0.48 -0.75 4.36 3.74 2c91G1 GLN 90 HB2 -0.21 0.08 0.18 -0.04 2.15 2.15 2c91G1 GLN 90 HB3 -0.56 -0.12 0.08 -0.04 2.02 1.39 2c91G1 GLN 90 HG2 -1.42 -0.04 0.06 -0.04 2.40 0.96 2c91G1 GLN 90 HG3 -0.42 0.28 0.11 -0.04 2.39 2.32 2c91G1 GLN 90 HE21 -0.24 0.43 0.06 -0.04 6.97 7.18 2c91G1 GLN 90 HE22 -0.24 0.07 -0.15 -0.04 7.69 7.33 2c91G1 LEU 91 H -0.08 0.69 -0.08 -0.55 8.37 8.35 2c91G1 LEU 91 HA -0.05 -0.08 0.25 -0.75 4.35 3.71 2c91G1 LEU 91 HB2 -0.66 -0.05 0.03 -0.04 1.64 0.92 2c91G1 LEU 91 HB3 -0.25 0.10 0.10 -0.04 1.64 1.54 2c91G1 LEU 91 HG -0.21 0.07 -0.27 -0.04 1.64 1.19 2c91G1 LEU 91 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.50 2c91G1 LEU 91 HD23 -0.61 0.01 -0.20 -0.04 0.89 0.05 2c91G1 GLU 92 H -0.06 0.70 -0.09 -0.55 8.60 8.60 2c91G1 GLU 92 HA -0.03 0.06 0.43 -0.75 4.29 3.99 2c91G1 GLU 92 HB2 -0.03 0.16 0.14 -0.04 2.09 2.32 2c91G1 GLU 92 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2c91G1 GLU 92 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 2c91G1 GLU 92 HG3 -0.06 -0.02 -0.00 -0.04 2.34 2.21 2c91G1 THR 93 H 0.05 0.65 -0.15 -0.55 8.28 8.28 2c91G1 THR 93 HA 0.06 0.01 0.48 -0.75 4.39 4.19 2c91G1 THR 93 HB 0.32 0.06 0.22 -0.04 4.32 4.88 2c91G1 THR 93 HG23 0.17 -0.04 -0.07 -0.04 1.22 1.24 2c91G1 SER 94 H 0.14 0.72 -0.03 -0.55 8.46 8.75 2c91G1 SER 94 HA 0.08 -0.06 0.40 -0.75 4.49 4.16 2c91G1 SER 94 HB2 0.08 0.18 0.14 -0.04 3.95 4.32 2c91G1 SER 94 HB3 0.08 -0.06 -0.09 -0.04 3.93 3.81 2c91G1 LEU 95 H 0.01 0.70 -0.13 -0.55 8.37 8.41 2c91G1 LEU 95 HA 0.01 -0.06 0.28 -0.75 4.35 3.83 2c91G1 LEU 95 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 2c91G1 LEU 95 HB3 -0.01 0.23 -0.05 -0.04 1.64 1.77 2c91G1 LEU 95 HG -0.04 0.10 -0.06 -0.04 1.64 1.61 2c91G1 LEU 95 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.75 2c91G1 LEU 95 HD23 -0.01 -0.02 -0.30 -0.04 0.89 0.53 2c91G1 LYS 96 H 0.02 0.46 -0.23 -0.55 8.42 8.12 2c91G1 LYS 96 HA 0.01 0.06 0.53 -0.75 4.32 4.16 2c91G1 LYS 96 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2c91G1 LYS 96 HB3 0.02 0.10 0.18 -0.04 1.79 2.05 2c91G1 LYS 96 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 2c91G1 LYS 96 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 2c91G1 LYS 96 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2c91G1 LYS 96 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2c91G1 LYS 96 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2c91G1 LYS 96 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2c91G1 ARG 97 H 0.02 0.49 -0.08 -0.55 8.46 8.34 2c91G1 ARG 97 HA 0.01 0.02 0.32 -0.75 4.34 3.94 2c91G1 ARG 97 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 2c91G1 ARG 97 HB3 -0.00 -0.11 -0.22 -0.04 1.80 1.43 2c91G1 ARG 97 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 2c91G1 ARG 97 HG3 0.01 0.17 0.06 -0.04 1.67 1.87 2c91G1 ARG 97 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 2c91G1 ARG 97 HD3 -0.05 -0.04 0.04 -0.04 3.22 3.13 2c91G1 LEU 98 H 0.02 0.65 -0.17 -0.55 8.37 8.32 2c91G1 LEU 98 HA 0.02 0.06 0.53 -0.75 4.35 4.21 2c91G1 LEU 98 HB2 0.02 0.08 -0.07 -0.04 1.64 1.63 2c91G1 LEU 98 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 2c91G1 LEU 98 HG 0.03 0.01 -0.07 -0.04 1.64 1.56 2c91G1 LEU 98 HD13 0.04 -0.04 -0.24 -0.04 0.93 0.64 2c91G1 LEU 98 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 2c91G1 GLN 99 H 0.01 0.26 -0.83 -0.55 8.47 7.37 2c91G1 GLN 99 HA 0.01 0.03 0.31 -0.75 4.36 3.96 2c91G1 GLN 99 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 2c91G1 GLN 99 HB3 0.01 -0.11 0.17 -0.04 2.02 2.05 2c91G1 GLN 99 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2c91G1 GLN 99 HG3 0.01 0.05 -0.30 -0.04 2.39 2.12 2c91G1 GLN 99 HE21 0.01 -0.11 -0.09 -0.04 6.97 6.74 2c91G1 GLN 99 HE22 0.01 0.05 -0.15 -0.04 7.69 7.56 2c91G1 CYS 100 H 0.01 0.61 -0.04 -0.55 8.50 8.53 2c91G1 CYS 100 HA 0.01 0.19 0.59 -0.75 4.58 4.60 2c91G1 CYS 100 HB2 0.01 0.23 -0.11 -0.04 2.97 3.06 2c91G1 CYS 100 HB3 0.02 0.06 -0.32 -0.04 2.97 2.69 2c91G1 PRO 101 HA -0.01 0.09 0.67 -0.51 4.44 4.67 2c91G1 PRO 101 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.25 2c91G1 PRO 101 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.98 2c91G1 PRO 101 HG2 -0.01 0.23 -0.01 -0.04 2.03 2.21 2c91G1 PRO 101 HG3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2c91G1 PRO 101 HD2 0.00 0.23 0.14 -0.04 3.68 4.01 2c91G1 PRO 101 HD3 0.00 0.11 0.07 -0.04 3.65 3.80 2c91G1 ARG 102 H 0.00 0.20 -0.12 -0.55 8.46 7.99 2c91G1 ARG 102 HA -0.00 0.13 0.33 -0.75 4.34 4.04 2c91G1 ARG 102 HB2 0.00 -0.07 -0.21 -0.04 1.90 1.58 2c91G1 ARG 102 HB3 -0.03 0.35 0.08 -0.04 1.80 2.16 2c91G1 ARG 102 HG2 -0.01 0.00 -0.19 -0.04 1.67 1.43 2c91G1 ARG 102 HG3 0.01 -0.17 -0.11 -0.04 1.67 1.36 2c91G1 ARG 102 HD2 -0.00 -0.03 -0.25 -0.04 3.22 2.90 2c91G1 ARG 102 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.11 2c91G1 VAL 103 H 0.06 0.53 0.20 -0.55 8.24 8.49 2c91G1 VAL 103 HA 0.05 0.13 0.93 -0.75 4.13 4.49 2c91G1 VAL 103 HB 0.08 0.03 0.02 -0.04 2.12 2.20 2c91G1 VAL 103 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 2c91G1 VAL 103 HG23 0.11 0.02 -0.12 -0.04 0.95 0.91 2c91G1 ASP 104 H 0.06 0.29 0.33 -0.55 8.40 8.53 2c91G1 ASP 104 HA 0.08 0.10 0.57 -0.75 4.63 4.62 2c91G1 ASP 104 HB2 0.06 0.06 0.15 -0.04 2.71 2.94 2c91G1 ASP 104 HB3 0.06 0.03 0.07 -0.04 2.70 2.82 2c91G1 LEU 105 H 0.05 0.34 0.10 -0.55 8.37 8.32 2c91G1 LEU 105 HA -0.07 0.29 0.80 -0.75 4.35 4.62 2c91G1 LEU 105 HB2 -0.06 0.07 -0.30 -0.04 1.64 1.31 2c91G1 LEU 105 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.52 2c91G1 LEU 105 HG -0.78 -0.06 -0.30 -0.04 1.64 0.46 2c91G1 LEU 105 HD13 -0.44 0.04 -0.29 -0.04 0.93 0.20 2c91G1 LEU 105 HD23 -0.26 -0.01 -0.20 -0.04 0.89 0.39 2c91G1 PHE 106 H -0.23 0.72 0.26 -0.55 8.34 8.54 2c91G1 PHE 106 HA -0.21 0.17 0.94 -0.75 4.62 4.78 2c91G1 PHE 106 HB2 -0.35 0.02 -0.12 -0.04 3.15 2.66 2c91G1 PHE 106 HB3 -1.33 0.07 0.08 -0.04 3.06 1.84 2c91G1 PHE 106 HD2 -0.60 0.00 -0.14 -0.04 7.28 6.51 2c91G1 PHE 106 HE2 -0.14 -0.06 -0.17 -0.04 7.38 6.97 2c91G1 PHE 106 HZ -0.13 -0.04 -0.05 -0.04 7.32 7.06 2c91G1 TYR 107 H -0.24 0.60 0.37 -0.55 8.29 8.47 2c91G1 TYR 107 HA -0.47 0.29 1.03 -0.75 4.56 4.65 2c91G1 TYR 107 HB2 -0.37 -0.10 -0.07 -0.04 3.06 2.48 2c91G1 TYR 107 HB3 -0.33 0.09 -0.41 -0.04 2.98 2.29 2c91G1 TYR 107 HD2 -0.23 0.10 -0.38 -0.04 7.15 6.59 2c91G1 TYR 107 HE2 -0.16 -0.01 -0.27 -0.04 6.85 6.37 2c91G1 LEU 108 H -0.28 0.56 0.29 -0.55 8.37 8.40 2c91G1 LEU 108 HA -0.29 0.11 0.84 -0.75 4.35 4.26 2c91G1 LEU 108 HB2 -0.09 -0.05 0.20 -0.04 1.64 1.66 2c91G1 LEU 108 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 2c91G1 LEU 108 HG -0.30 0.11 0.10 -0.04 1.64 1.52 2c91G1 LEU 108 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 2c91G1 LEU 108 HD23 -0.25 0.01 -0.03 -0.04 0.89 0.57 2c91G1 HIS 109 H -0.18 0.68 0.24 -0.55 8.41 8.61 2c91G1 HIS 109 HA -0.26 0.00 0.11 -0.75 4.63 3.73 2c91G1 HIS 109 HB2 -0.34 0.00 -0.25 -0.04 3.26 2.64 2c91G1 HIS 109 HB3 -0.59 -0.06 -0.02 -0.04 3.20 2.48 2c91G1 HIS 109 HD2 -0.09 0.07 -0.08 -0.04 6.97 6.83 2c91G1 HIS 109 HE1 -0.07 -0.10 -0.11 -0.04 7.75 7.43 2c91G1 ALA 110 H -0.25 0.19 0.03 -0.55 8.40 7.82 2c91G1 ALA 110 HA -0.17 0.35 0.54 -0.75 4.34 4.31 2c91G1 ALA 110 HB3 -0.10 -0.01 -0.03 -0.04 1.41 1.23 2c91G1 PRO 111 HA -0.60 0.04 0.50 -0.51 4.44 3.87 2c91G1 PRO 111 HB2 -0.98 0.01 -0.03 -0.04 2.28 1.24 2c91G1 PRO 111 HB3 -0.78 0.00 0.04 -0.04 2.02 1.24 2c91G1 PRO 111 HG2 -0.41 0.20 0.14 -0.04 2.03 1.92 2c91G1 PRO 111 HG3 -1.72 -0.05 -0.02 -0.04 2.03 0.20 2c91G1 PRO 111 HD2 -0.26 0.02 0.22 -0.04 3.68 3.61 2c91G1 PRO 111 HD3 -0.45 0.23 0.06 -0.04 3.65 3.46 2c91G1 ASP 112 H -0.23 0.23 0.15 -0.55 8.40 8.00 2c91G1 ASP 112 HA -0.18 0.13 0.82 -0.75 4.63 4.64 2c91G1 ASP 112 HB2 -0.15 0.07 0.07 -0.04 2.71 2.65 2c91G1 ASP 112 HB3 -0.10 0.09 0.24 -0.04 2.70 2.89 2c91G1 HIS 113 H -0.10 0.24 0.01 -0.55 8.41 8.02 2c91G1 HIS 113 HA 0.01 0.14 0.25 -0.75 4.63 4.28 2c91G1 HIS 113 HB2 0.02 0.00 0.05 -0.04 3.26 3.30 2c91G1 HIS 113 HB3 0.04 0.06 0.10 -0.04 3.20 3.35 2c91G1 HIS 113 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 2c91G1 HIS 113 HE1 -0.10 -0.06 -0.00 -0.04 7.75 7.54 2c91G1 SER 114 H 0.03 -0.05 -0.42 -0.55 8.46 7.47 2c91G1 SER 114 HA 0.06 0.24 0.80 -0.75 4.49 4.83 2c91G1 SER 114 HB2 0.02 -0.07 -0.05 -0.04 3.95 3.80 2c91G1 SER 114 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 2c91G1 THR 115 H 0.01 0.40 -0.19 -0.55 8.28 7.95 2c91G1 THR 115 HA 0.01 0.24 0.88 -0.75 4.39 4.77 2c91G1 THR 115 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2c91G1 THR 115 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.03 2c91G1 PRO 116 HA 0.06 0.07 0.55 -0.51 4.44 4.61 2c91G1 PRO 116 HB2 0.04 -0.10 0.10 -0.04 2.28 2.28 2c91G1 PRO 116 HB3 0.06 0.07 0.10 -0.04 2.02 2.20 2c91G1 PRO 116 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 2c91G1 PRO 116 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 2c91G1 PRO 116 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2c91G1 PRO 116 HD3 0.03 0.31 0.08 -0.04 3.65 4.02 2c91G1 VAL 117 H 0.07 0.19 0.21 -0.55 8.24 8.16 2c91G1 VAL 117 HA 0.02 0.09 0.21 -0.75 4.13 3.70 2c91G1 VAL 117 HB 0.08 0.04 0.16 -0.04 2.12 2.35 2c91G1 VAL 117 HG13 0.08 0.01 -0.07 -0.04 0.97 0.96 2c91G1 VAL 117 HG23 0.02 0.01 0.04 -0.04 0.95 0.97 2c91G1 GLU 118 H 0.09 0.08 -0.24 -0.55 8.60 7.98 2c91G1 GLU 118 HA 0.22 0.12 0.34 -0.75 4.29 4.21 2c91G1 GLU 118 HB2 0.14 0.00 -0.08 -0.04 2.09 2.11 2c91G1 GLU 118 HB3 0.39 0.10 0.00 -0.04 1.99 2.44 2c91G1 GLU 118 HG2 0.15 0.08 -0.00 -0.04 2.34 2.52 2c91G1 GLU 118 HG3 0.19 0.06 0.01 -0.04 2.34 2.57 2c91G1 GLU 119 H 0.01 0.26 -0.25 -0.55 8.60 8.07 2c91G1 GLU 119 HA -0.06 0.08 0.47 -0.75 4.29 4.02 2c91G1 GLU 119 HB2 -0.02 0.16 0.13 -0.04 2.09 2.32 2c91G1 GLU 119 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2c91G1 GLU 119 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2c91G1 GLU 119 HG3 0.02 -0.06 0.07 -0.04 2.34 2.33 2c91G1 THR 120 H -0.06 0.25 -0.15 -0.55 8.28 7.77 2c91G1 THR 120 HA -0.09 0.07 0.41 -0.75 4.39 4.03 2c91G1 THR 120 HB -0.06 0.11 0.14 -0.04 4.32 4.47 2c91G1 THR 120 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.04 2c91G1 LEU 121 H -0.17 0.60 -0.09 -0.55 8.37 8.17 2c91G1 LEU 121 HA -0.19 0.02 0.32 -0.75 4.35 3.75 2c91G1 LEU 121 HB2 -0.30 0.01 0.11 -0.04 1.64 1.42 2c91G1 LEU 121 HB3 -0.10 0.05 -0.06 -0.04 1.64 1.49 2c91G1 LEU 121 HG -0.05 0.16 0.05 -0.04 1.64 1.77 2c91G1 LEU 121 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.96 2c91G1 LEU 121 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 2c91G1 CYS 122 H -0.80 0.57 -0.14 -0.55 8.50 7.59 2c91G1 CYS 122 HA -1.69 0.06 0.48 -0.75 4.58 2.67 2c91G1 CYS 122 HB2 -0.64 0.05 0.16 -0.04 2.97 2.50 2c91G1 CYS 122 HB3 -0.33 0.09 0.22 -0.04 2.97 2.92 2c91G1 ALA 123 H -0.25 0.49 -0.18 -0.55 8.40 7.91 2c91G1 ALA 123 HA -0.09 -0.00 0.39 -0.75 4.34 3.88 2c91G1 ALA 123 HB3 -0.07 0.02 0.13 -0.04 1.41 1.46 2c91G1 CYS 124 H -0.11 0.57 -0.08 -0.55 8.50 8.33 2c91G1 CYS 124 HA 0.22 -0.04 0.39 -0.75 4.58 4.39 2c91G1 CYS 124 HB2 -0.02 0.16 0.14 -0.04 2.97 3.21 2c91G1 CYS 124 HB3 0.22 -0.01 -0.06 -0.04 2.97 3.08 2c91G1 HIS 125 H -0.12 0.57 -0.22 -0.55 8.41 8.09 2c91G1 HIS 125 HA 0.06 -0.00 0.46 -0.75 4.63 4.40 2c91G1 HIS 125 HB2 -0.13 -0.02 0.19 -0.04 3.26 3.26 2c91G1 HIS 125 HB3 -0.26 0.13 0.21 -0.04 3.20 3.25 2c91G1 HIS 125 HD2 0.17 -0.03 -0.07 -0.04 6.97 7.00 2c91G1 HIS 125 HE1 0.16 0.03 0.04 -0.04 7.75 7.94 2c91G1 GLN 126 H -0.05 0.50 -0.05 -0.55 8.47 8.33 2c91G1 GLN 126 HA -0.09 0.02 0.44 -0.75 4.36 3.97 2c91G1 GLN 126 HB2 -0.04 0.03 0.14 -0.04 2.15 2.25 2c91G1 GLN 126 HB3 -0.05 0.13 0.19 -0.04 2.02 2.25 2c91G1 GLN 126 HG2 -0.05 -0.02 -0.13 -0.04 2.40 2.17 2c91G1 GLN 126 HG3 -0.05 -0.01 0.03 -0.04 2.39 2.32 2c91G1 GLN 126 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2c91G1 GLN 126 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 2c91G1 LEU 127 H -0.02 0.57 -0.09 -0.55 8.37 8.27 2c91G1 LEU 127 HA -0.10 0.01 0.41 -0.75 4.35 3.91 2c91G1 LEU 127 HB2 0.19 0.11 0.08 -0.04 1.64 1.98 2c91G1 LEU 127 HB3 -0.00 -0.06 -0.07 -0.04 1.64 1.47 2c91G1 LEU 127 HG -0.02 0.08 0.01 -0.04 1.64 1.67 2c91G1 LEU 127 HD13 -0.02 -0.04 -0.20 -0.04 0.93 0.63 2c91G1 LEU 127 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2c91G1 HIS 128 H -0.19 0.58 -0.16 -0.55 8.41 8.09 2c91G1 HIS 128 HA -0.95 -0.01 0.59 -0.75 4.63 3.50 2c91G1 HIS 128 HB2 -0.98 -0.05 0.06 -0.04 3.26 2.25 2c91G1 HIS 128 HB3 -0.40 0.12 0.22 -0.04 3.20 3.10 2c91G1 HIS 128 HD2 -0.20 -0.03 -0.03 -0.04 6.97 6.66 2c91G1 HIS 128 HE1 -0.10 0.02 0.15 -0.04 7.75 7.78 2c91G1 GLN 129 H -0.32 0.60 -0.03 -0.55 8.47 8.17 2c91G1 GLN 129 HA -0.36 0.02 0.40 -0.75 4.36 3.67 2c91G1 GLN 129 HB2 -0.19 0.10 0.19 -0.04 2.15 2.22 2c91G1 GLN 129 HB3 -0.14 -0.07 0.05 -0.04 2.02 1.82 2c91G1 GLN 129 HG2 -0.57 0.12 0.01 -0.04 2.40 1.92 2c91G1 GLN 129 HG3 -0.10 -0.07 0.03 -0.04 2.39 2.21 2c91G1 GLN 129 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2c91G1 GLN 129 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.63 2c91G1 GLU 130 H -0.21 0.33 -0.34 -0.55 8.60 7.83 2c91G1 GLU 130 HA -0.13 0.03 0.53 -0.75 4.29 3.97 2c91G1 GLU 130 HB2 -0.14 0.08 0.12 -0.04 2.09 2.12 2c91G1 GLU 130 HB3 -0.10 -0.05 0.11 -0.04 1.99 1.91 2c91G1 GLU 130 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.19 2c91G1 GLU 130 HG3 -0.11 0.24 0.06 -0.04 2.34 2.50 2c91G1 GLY 131 H -0.32 0.50 -0.47 -0.55 8.43 7.60 2c91G1 GLY 131 HA2 -0.25 0.06 0.29 -0.51 4.01 3.60 2c91G1 GLY 131 HA3 -0.15 0.06 0.53 -0.51 4.01 3.94 2c91G1 LYS 132 H -0.23 0.45 0.05 -0.55 8.42 8.13 2c91G1 LYS 132 HA -0.07 0.26 0.37 -0.75 4.32 4.12 2c91G1 LYS 132 HB2 -0.10 0.00 -0.01 -0.04 1.87 1.72 2c91G1 LYS 132 HB3 -0.08 -0.12 -0.01 -0.04 1.79 1.54 2c91G1 LYS 132 HG2 -0.07 0.07 -0.05 -0.04 1.46 1.37 2c91G1 LYS 132 HG3 -0.10 0.08 -0.18 -0.04 1.46 1.22 2c91G1 LYS 132 HD2 -0.09 -0.05 0.00 -0.04 1.69 1.52 2c91G1 LYS 132 HD3 -0.08 -0.08 -0.04 -0.04 1.68 1.43 2c91G1 LYS 132 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.90 2c91G1 LYS 132 HE3 -0.06 -0.09 -0.02 -0.04 2.99 2.78 2c91G1 PHE 133 H -0.37 0.25 -0.11 -0.55 8.34 7.56 2c91G1 PHE 133 HA -0.01 0.24 0.37 -0.75 4.62 4.46 2c91G1 PHE 133 HB2 0.04 -0.05 -0.15 -0.04 3.15 2.96 2c91G1 PHE 133 HB3 -0.10 -0.02 -0.12 -0.04 3.06 2.78 2c91G1 PHE 133 HD2 -0.12 -0.00 -0.59 -0.04 7.28 6.53 2c91G1 PHE 133 HE2 -0.04 -0.04 -0.24 -0.04 7.38 7.02 2c91G1 PHE 133 HZ 0.06 0.02 -0.13 -0.04 7.32 7.22 2c91G1 VAL 134 H 0.22 0.36 0.13 -0.55 8.24 8.40 2c91G1 VAL 134 HA 0.14 0.13 0.61 -0.75 4.13 4.26 2c91G1 VAL 134 HB 0.10 0.16 0.33 -0.04 2.12 2.66 2c91G1 VAL 134 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.94 2c91G1 VAL 134 HG23 0.05 0.03 -0.07 -0.04 0.95 0.92 2c91G1 GLU 135 H 0.17 0.48 0.21 -0.55 8.60 8.92 2c91G1 GLU 135 HA 0.07 0.22 1.00 -0.75 4.29 4.82 2c91G1 GLU 135 HB2 -0.01 0.10 0.21 -0.04 2.09 2.35 2c91G1 GLU 135 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.84 2c91G1 GLU 135 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2c91G1 GLU 135 HG3 0.04 -0.02 -0.15 -0.04 2.34 2.17 2c91G1 LEU 136 H 0.02 0.27 0.16 -0.55 8.37 8.28 2c91G1 LEU 136 HA -0.34 0.22 0.97 -0.75 4.35 4.45 2c91G1 LEU 136 HB2 0.11 0.04 -0.06 -0.04 1.64 1.68 2c91G1 LEU 136 HB3 -0.03 0.08 -0.09 -0.04 1.64 1.56 2c91G1 LEU 136 HG -0.19 -0.03 -0.22 -0.04 1.64 1.16 2c91G1 LEU 136 HD13 -0.30 0.04 0.05 -0.04 0.93 0.69 2c91G1 LEU 136 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 2c91G1 GLY 137 H -0.43 0.60 0.34 -0.55 8.43 8.39 2c91G1 GLY 137 HA2 -0.25 0.23 0.95 -0.51 4.01 4.42 2c91G1 GLY 137 HA3 -0.68 -0.03 0.22 -0.51 4.01 3.02 2c91G1 LEU 138 H -0.08 0.63 0.43 -0.55 8.37 8.80 2c91G1 LEU 138 HA -0.15 0.15 0.96 -0.75 4.35 4.56 2c91G1 LEU 138 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.50 2c91G1 LEU 138 HB3 -0.28 -0.06 0.02 -0.04 1.64 1.27 2c91G1 LEU 138 HG -0.20 0.02 -0.23 -0.04 1.64 1.19 2c91G1 LEU 138 HD13 -0.20 -0.00 -0.07 -0.04 0.93 0.61 2c91G1 LEU 138 HD23 -0.60 0.02 -0.01 -0.04 0.89 0.26 2c91G1 SER 139 H 0.01 0.50 0.18 -0.55 8.46 8.60 2c91G1 SER 139 HA -0.57 0.16 0.80 -0.75 4.49 4.12 2c91G1 SER 139 HB2 -0.43 -0.11 -0.12 -0.04 3.95 3.25 2c91G1 SER 139 HB3 -0.16 0.20 0.13 -0.04 3.93 4.06 2c91G1 ASN 140 H 0.05 0.24 0.20 -0.55 8.53 8.46 2c91G1 ASN 140 HA 0.36 0.31 0.46 -0.75 4.76 5.13 2c91G1 ASN 140 HB2 0.05 0.22 0.06 -0.04 2.88 3.17 2c91G1 ASN 140 HB3 0.13 -0.15 0.23 -0.04 2.79 2.96 2c91G1 ASN 140 HD21 0.12 -0.12 -0.05 -0.04 7.03 6.94 2c91G1 ASN 140 HD22 0.18 0.28 0.02 -0.04 7.74 8.18 2c91G1 TYR 141 H 0.42 0.09 -0.33 -0.55 8.29 7.92 2c91G1 TYR 141 HA 0.03 0.08 0.70 -0.75 4.56 4.62 2c91G1 TYR 141 HB2 0.17 0.01 -0.09 -0.04 3.06 3.10 2c91G1 TYR 141 HB3 -0.03 -0.01 -0.08 -0.04 2.98 2.82 2c91G1 TYR 141 HD2 -0.11 -0.01 -0.16 -0.04 7.15 6.83 2c91G1 TYR 141 HE2 -0.14 0.03 -0.14 -0.04 6.85 6.56 2c91G1 ALA 142 H -0.15 0.15 0.12 -0.55 8.40 7.97 2c91G1 ALA 142 HA 0.00 0.13 0.53 -0.75 4.34 4.24 2c91G1 ALA 142 HB3 -0.78 0.02 0.10 -0.04 1.41 0.71 2c91G1 SER 143 H 0.24 0.18 0.10 -0.55 8.46 8.43 2c91G1 SER 143 HA 0.06 0.14 0.29 -0.75 4.49 4.23 2c91G1 SER 143 HB2 0.11 0.19 -0.08 -0.04 3.95 4.12 2c91G1 SER 143 HB3 0.12 -0.05 -0.13 -0.04 3.93 3.82 2c91G1 TRP 144 H 0.07 0.05 -0.30 -0.55 7.97 7.25 2c91G1 TRP 144 HA 0.05 0.14 0.31 -0.75 4.62 4.36 2c91G1 TRP 144 HB2 0.01 0.07 0.03 -0.04 3.23 3.31 2c91G1 TRP 144 HB3 0.00 0.04 0.04 -0.04 3.23 3.27 2c91G1 TRP 144 HD1 -0.11 -0.01 0.00 -0.04 7.22 7.06 2c91G1 TRP 144 HE1 -0.21 0.04 -0.01 -0.04 10.20 9.97 2c91G1 TRP 144 HE3 0.02 0.01 -0.28 -0.04 7.59 7.30 2c91G1 TRP 144 HZ2 -0.06 0.03 -0.02 -0.04 7.44 7.35 2c91G1 TRP 144 HZ3 0.04 0.02 -0.06 -0.04 7.13 7.09 2c91G1 TRP 144 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 2c91G1 GLU 145 H -0.76 0.09 -0.34 -0.55 8.60 7.04 2c91G1 GLU 145 HA -0.21 0.08 0.50 -0.75 4.29 3.90 2c91G1 GLU 145 HB2 -0.25 0.05 0.09 -0.04 2.09 1.94 2c91G1 GLU 145 HB3 -0.06 0.02 0.00 -0.04 1.99 1.91 2c91G1 GLU 145 HG2 -1.09 0.06 0.01 -0.04 2.34 1.28 2c91G1 GLU 145 HG3 -2.07 -0.08 0.03 -0.04 2.34 0.18 2c91G1 VAL 146 H -0.05 0.48 -0.22 -0.55 8.24 7.91 2c91G1 VAL 146 HA -0.10 0.02 0.46 -0.75 4.13 3.76 2c91G1 VAL 146 HB 0.03 0.17 0.10 -0.04 2.12 2.37 2c91G1 VAL 146 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 2c91G1 VAL 146 HG23 0.18 0.02 -0.20 -0.04 0.95 0.92 2c91G1 ALA 147 H 0.01 0.52 -0.11 -0.55 8.40 8.27 2c91G1 ALA 147 HA -0.65 0.09 0.33 -0.75 4.34 3.35 2c91G1 ALA 147 HB3 0.19 0.03 0.07 -0.04 1.41 1.65 2c91G1 GLU 148 H 0.06 0.46 -0.19 -0.55 8.60 8.38 2c91G1 GLU 148 HA 0.05 0.03 0.45 -0.75 4.29 4.07 2c91G1 GLU 148 HB2 0.20 0.02 0.13 -0.04 2.09 2.40 2c91G1 GLU 148 HB3 0.08 0.09 0.16 -0.04 1.99 2.27 2c91G1 GLU 148 HG2 0.08 -0.01 -0.27 -0.04 2.34 2.10 2c91G1 GLU 148 HG3 0.10 0.00 0.03 -0.04 2.34 2.44 2c91G1 ILE 149 H -0.07 0.50 -0.23 -0.55 8.25 7.91 2c91G1 ILE 149 HA 0.01 -0.04 0.46 -0.75 4.18 3.85 2c91G1 ILE 149 HB -0.14 0.13 0.23 -0.04 1.89 2.07 2c91G1 ILE 149 HG12 -0.06 -0.07 0.01 -0.04 1.49 1.32 2c91G1 ILE 149 HG13 -0.06 0.04 0.06 -0.04 1.21 1.21 2c91G1 ILE 149 HG23 -0.10 0.00 -0.14 -0.04 0.93 0.65 2c91G1 ILE 149 HD13 -0.36 -0.03 -0.07 -0.04 0.88 0.38 2c91G1 CYS 150 H -0.25 0.67 0.01 -0.55 8.50 8.38 2c91G1 CYS 150 HA -0.09 0.04 0.38 -0.75 4.58 4.15 2c91G1 CYS 150 HB2 -0.94 0.03 0.12 -0.04 2.97 2.13 2c91G1 CYS 150 HB3 -0.26 0.04 0.01 -0.04 2.97 2.72 2c91G1 THR 151 H -0.17 0.54 -0.20 -0.55 8.28 7.90 2c91G1 THR 151 HA 0.03 0.04 0.47 -0.75 4.39 4.17 2c91G1 THR 151 HB 0.01 0.04 0.15 -0.04 4.32 4.48 2c91G1 THR 151 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.17 2c91G1 LEU 152 H -0.01 0.56 -0.14 -0.55 8.37 8.23 2c91G1 LEU 152 HA -0.07 -0.02 0.38 -0.75 4.35 3.89 2c91G1 LEU 152 HB2 0.11 0.11 0.16 -0.04 1.64 1.97 2c91G1 LEU 152 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.57 2c91G1 LEU 152 HG 0.04 0.17 0.09 -0.04 1.64 1.90 2c91G1 LEU 152 HD13 0.12 -0.06 -0.08 -0.04 0.93 0.87 2c91G1 LEU 152 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2c91G1 CYS 153 H 0.03 0.68 -0.08 -0.55 8.50 8.58 2c91G1 CYS 153 HA 0.03 -0.08 0.43 -0.75 4.58 4.20 2c91G1 CYS 153 HB2 0.03 0.09 0.09 -0.04 2.97 3.13 2c91G1 CYS 153 HB3 0.10 0.21 -0.31 -0.04 2.97 2.93 2c91G1 LYS 154 H -0.05 0.59 -0.12 -0.55 8.42 8.29 2c91G1 LYS 154 HA -0.05 0.05 0.39 -0.75 4.32 3.95 2c91G1 LYS 154 HB2 -0.01 0.13 0.23 -0.04 1.87 2.18 2c91G1 LYS 154 HB3 -0.03 -0.04 -0.05 -0.04 1.79 1.63 2c91G1 LYS 154 HG2 0.01 -0.06 0.02 -0.04 1.46 1.40 2c91G1 LYS 154 HG3 0.01 -0.00 0.07 -0.04 1.46 1.49 2c91G1 LYS 154 HD2 0.08 0.03 0.01 -0.04 1.69 1.77 2c91G1 LYS 154 HD3 0.09 0.01 -0.04 -0.04 1.68 1.70 2c91G1 LYS 154 HE2 0.11 -0.06 -0.01 -0.04 2.99 2.99 2c91G1 LYS 154 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 2c91G1 SER 155 H -0.13 0.44 -0.12 -0.55 8.46 8.10 2c91G1 SER 155 HA -0.12 0.04 0.37 -0.75 4.49 4.02 2c91G1 SER 155 HB2 -0.11 -0.07 0.08 -0.04 3.95 3.81 2c91G1 SER 155 HB3 -0.08 -0.03 0.10 -0.04 3.93 3.88 2c91G1 ASN 156 H -0.50 0.41 -0.29 -0.55 8.53 7.61 2c91G1 ASN 156 HA -0.46 0.14 0.89 -0.75 4.76 4.57 2c91G1 ASN 156 HB2 -2.08 0.09 0.09 -0.04 2.88 0.94 2c91G1 ASN 156 HB3 -1.79 -0.07 0.13 -0.04 2.79 1.02 2c91G1 ASN 156 HD21 -0.30 -0.13 -0.02 -0.04 7.03 6.54 2c91G1 ASN 156 HD22 -0.70 0.37 0.05 -0.04 7.74 7.42 2c91G1 GLY 157 H -0.32 0.40 -0.25 -0.55 8.43 7.71 2c91G1 GLY 157 HA2 -0.16 0.04 0.31 -0.51 4.01 3.69 2c91G1 GLY 157 HA3 -0.20 -0.03 0.51 -0.51 4.01 3.77 2c91G1 TRP 158 H -0.36 0.37 -0.07 -0.55 7.97 7.37 2c91G1 TRP 158 HA -0.82 0.10 0.76 -0.75 4.62 3.91 2c91G1 TRP 158 HB2 -0.07 -0.07 -0.02 -0.04 3.23 3.02 2c91G1 TRP 158 HB3 -0.01 0.02 0.03 -0.04 3.23 3.22 2c91G1 TRP 158 HD1 -0.64 0.10 -0.17 -0.04 7.22 6.46 2c91G1 TRP 158 HE1 -0.05 -0.01 -0.02 -0.04 10.20 10.08 2c91G1 TRP 158 HE3 -0.03 0.00 -0.18 -0.04 7.59 7.34 2c91G1 TRP 158 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.38 2c91G1 TRP 158 HZ3 -0.01 -0.12 -0.08 -0.04 7.13 6.88 2c91G1 TRP 158 HH2 -0.00 -0.10 -0.00 -0.04 7.19 7.04 2c91G1 ILE 159 H 0.61 0.07 0.11 -0.55 8.25 8.50 2c91G1 ILE 159 HA 0.11 0.06 0.48 -0.75 4.18 4.07 2c91G1 ILE 159 HB 0.01 0.04 0.11 -0.04 1.89 2.02 2c91G1 ILE 159 HG12 -0.02 0.15 -0.23 -0.04 1.49 1.35 2c91G1 ILE 159 HG13 -0.09 -0.00 0.08 -0.04 1.21 1.16 2c91G1 ILE 159 HG23 0.19 -0.03 -0.05 -0.04 0.93 1.00 2c91G1 ILE 159 HD13 -0.54 -0.01 0.00 -0.04 0.88 0.29 2c91G1 LEU 160 H 0.04 0.11 0.14 -0.55 8.37 8.12 2c91G1 LEU 160 HA 0.04 0.07 0.55 -0.75 4.35 4.25 2c91G1 LEU 160 HB2 0.02 -0.05 0.06 -0.04 1.64 1.64 2c91G1 LEU 160 HB3 0.01 0.20 -0.06 -0.04 1.64 1.75 2c91G1 LEU 160 HG 0.03 0.02 0.03 -0.04 1.64 1.67 2c91G1 LEU 160 HD13 0.02 0.01 0.07 -0.04 0.93 0.98 2c91G1 LEU 160 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 2c91G1 PRO 161 HA -0.07 0.16 0.63 -0.51 4.44 4.64 2c91G1 PRO 161 HB2 -0.08 0.00 -0.12 -0.04 2.28 2.05 2c91G1 PRO 161 HB3 -0.13 -0.05 -0.17 -0.04 2.02 1.63 2c91G1 PRO 161 HG2 -0.06 0.05 -0.00 -0.04 2.03 1.98 2c91G1 PRO 161 HG3 -0.12 -0.07 -0.04 -0.04 2.03 1.76 2c91G1 PRO 161 HD2 -0.03 0.08 0.14 -0.04 3.68 3.82 2c91G1 PRO 161 HD3 -0.03 0.12 0.04 -0.04 3.65 3.74 2c91G1 THR 162 H -0.09 0.52 0.37 -0.55 8.28 8.53 2c91G1 THR 162 HA -0.01 0.28 0.83 -0.75 4.39 4.74 2c91G1 THR 162 HB -0.02 -0.01 0.14 -0.04 4.32 4.39 2c91G1 THR 162 HG23 -0.00 0.05 -0.09 -0.04 1.22 1.14 2c91G1 VAL 163 H -0.13 0.20 0.25 -0.55 8.24 8.02 2c91G1 VAL 163 HA -0.12 0.34 0.92 -0.75 4.13 4.52 2c91G1 VAL 163 HB -0.43 -0.12 -0.06 -0.04 2.12 1.47 2c91G1 VAL 163 HG13 -0.63 -0.01 -0.26 -0.04 0.97 0.02 2c91G1 VAL 163 HG23 -0.25 0.02 -0.24 -0.04 0.95 0.44 2c91G1 TYR 164 H 0.07 0.80 0.30 -0.55 8.29 8.90 2c91G1 TYR 164 HA 0.05 0.25 0.93 -0.75 4.56 5.04 2c91G1 TYR 164 HB2 0.07 0.01 -0.09 -0.04 3.06 3.02 2c91G1 TYR 164 HB3 0.19 -0.00 0.00 -0.04 2.98 3.13 2c91G1 TYR 164 HD2 0.07 -0.02 -0.40 -0.04 7.15 6.76 2c91G1 TYR 164 HE2 0.23 -0.06 -0.17 -0.04 6.85 6.81 2c91G1 GLN 165 H -0.33 0.66 0.35 -0.55 8.47 8.60 2c91G1 GLN 165 HA -0.18 0.26 1.03 -0.75 4.36 4.72 2c91G1 GLN 165 HB2 -0.32 0.01 -0.09 -0.04 2.15 1.71 2c91G1 GLN 165 HB3 -0.44 -0.04 0.11 -0.04 2.02 1.61 2c91G1 GLN 165 HG2 0.13 -0.07 -0.27 -0.04 2.40 2.15 2c91G1 GLN 165 HG3 0.02 0.07 -0.15 -0.04 2.39 2.29 2c91G1 GLN 165 HE21 -0.30 -0.01 -0.19 -0.04 6.97 6.43 2c91G1 GLN 165 HE22 -0.14 0.05 -0.19 -0.04 7.69 7.37 2c91G1 GLY 166 H -0.48 0.74 0.37 -0.55 8.43 8.51 2c91G1 GLY 166 HA2 0.35 0.10 0.93 -0.51 4.01 4.87 2c91G1 GLY 166 HA3 0.48 0.03 0.20 -0.51 4.01 4.20 2c91G1 MET 167 H -0.06 0.15 0.18 -0.55 8.47 8.20 2c91G1 MET 167 HA -0.77 0.18 0.66 -0.75 4.52 3.83 2c91G1 MET 167 HB2 -0.31 0.00 0.10 -0.04 2.15 1.90 2c91G1 MET 167 HB3 0.05 -0.05 0.14 -0.04 2.03 2.14 2c91G1 MET 167 HG2 0.13 0.04 -0.20 -0.04 2.63 2.56 2c91G1 MET 167 HG3 0.09 -0.07 -0.07 -0.04 2.56 2.46 2c91G1 MET 167 HE3 0.10 0.00 -0.09 -0.04 2.10 2.07 2c91G1 TYR 168 H 0.07 0.62 0.23 -0.55 8.29 8.65 2c91G1 TYR 168 HA 0.02 0.23 0.82 -0.75 4.56 4.88 2c91G1 TYR 168 HB2 0.24 -0.05 -0.40 -0.04 3.06 2.82 2c91G1 TYR 168 HB3 0.23 -0.02 -0.00 -0.04 2.98 3.15 2c91G1 TYR 168 HD2 0.04 0.15 0.11 -0.04 7.15 7.40 2c91G1 TYR 168 HE2 -0.09 -0.06 -0.01 -0.04 6.85 6.65 2c91G1 ASN 169 H -0.05 0.63 0.32 -0.55 8.53 8.88 2c91G1 ASN 169 HA -0.15 0.19 0.47 -0.75 4.76 4.51 2c91G1 ASN 169 HB2 -0.11 0.01 0.11 -0.04 2.88 2.86 2c91G1 ASN 169 HB3 -0.02 0.26 -0.04 -0.04 2.79 2.95 2c91G1 ASN 169 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 2c91G1 ASN 169 HD22 0.06 0.46 -0.01 -0.04 7.74 8.20 2c91G1 ALA 170 H -0.41 0.26 0.15 -0.55 8.40 7.85 2c91G1 ALA 170 HA -2.76 0.13 0.30 -0.75 4.34 1.26 2c91G1 ALA 170 HB3 -1.04 0.03 0.10 -0.04 1.41 0.45 2c91G1 THR 171 H -0.21 -0.00 -0.41 -0.55 8.28 7.11 2c91G1 THR 171 HA 0.09 0.25 0.79 -0.75 4.39 4.77 2c91G1 THR 171 HB -0.10 0.04 0.09 -0.04 4.32 4.31 2c91G1 THR 171 HG23 0.12 0.00 -0.20 -0.04 1.22 1.10 2c91G1 THR 172 H -0.24 0.58 -0.46 -0.55 8.28 7.61 2c91G1 THR 172 HA 0.20 0.13 0.78 -0.75 4.39 4.75 2c91G1 THR 172 HB 0.12 -0.12 0.04 -0.04 4.32 4.32 2c91G1 THR 172 HG23 0.26 0.02 -0.08 -0.04 1.22 1.38 2c91G1 ARG 173 H -0.75 0.20 0.07 -0.55 8.46 7.44 2c91G1 ARG 173 HA -0.00 0.22 0.93 -0.75 4.34 4.74 2c91G1 ARG 173 HB2 -2.28 0.04 0.01 -0.04 1.90 -0.36 2c91G1 ARG 173 HB3 -0.49 -0.02 0.15 -0.04 1.80 1.40 2c91G1 ARG 173 HG2 -0.33 0.13 -0.23 -0.04 1.67 1.19 2c91G1 ARG 173 HG3 -1.21 -0.07 -0.33 -0.04 1.67 0.02 2c91G1 ARG 173 HD2 -1.34 -0.03 -0.02 -0.04 3.22 1.78 2c91G1 ARG 173 HD3 -0.14 -0.02 -0.02 -0.04 3.22 2.99 2c91G1 GLN 174 H 0.10 0.20 0.03 -0.55 8.47 8.25 2c91G1 GLN 174 HA 0.25 0.11 0.39 -0.75 4.36 4.35 2c91G1 GLN 174 HB2 0.31 0.13 0.12 -0.04 2.15 2.66 2c91G1 GLN 174 HB3 0.33 -0.00 0.12 -0.04 2.02 2.42 2c91G1 GLN 174 HG2 0.48 -0.11 -0.05 -0.04 2.40 2.68 2c91G1 GLN 174 HG3 0.31 0.07 0.07 -0.04 2.39 2.80 2c91G1 GLN 174 HE21 0.08 -0.00 -0.05 -0.04 6.97 6.95 2c91G1 GLN 174 HE22 0.23 0.05 -0.02 -0.04 7.69 7.91 2c91G1 VAL 175 H -0.09 0.21 -0.20 -0.55 8.24 7.61 2c91G1 VAL 175 HA -0.54 -0.06 0.42 -0.75 4.13 3.20 2c91G1 VAL 175 HB -0.72 -0.02 -0.00 -0.04 2.12 1.34 2c91G1 VAL 175 HG13 -0.52 -0.01 0.03 -0.04 0.97 0.43 2c91G1 VAL 175 HG23 -0.67 0.03 -0.10 -0.04 0.95 0.17 2c91G1 GLU 176 H -0.17 0.57 -0.48 -0.55 8.60 7.97 2c91G1 GLU 176 HA -0.30 0.03 0.23 -0.75 4.29 3.49 2c91G1 GLU 176 HB2 -0.05 0.07 0.11 -0.04 2.09 2.18 2c91G1 GLU 176 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.90 2c91G1 GLU 176 HG2 -0.26 -0.04 -0.00 -0.04 2.34 2.00 2c91G1 GLU 176 HG3 -0.22 -0.03 0.06 -0.04 2.34 2.12 2c91G1 ALA 177 H 0.01 0.25 -0.07 -0.55 8.40 8.04 2c91G1 ALA 177 HA 0.02 0.11 0.26 -0.75 4.34 3.98 2c91G1 ALA 177 HB3 0.09 -0.00 0.10 -0.04 1.41 1.55 2c91G1 GLU 178 H 0.02 -0.02 -0.07 -0.55 8.60 7.98 2c91G1 GLU 178 HA 0.02 0.31 0.98 -0.75 4.29 4.85 2c91G1 GLU 178 HB2 0.14 -0.09 0.05 -0.04 2.09 2.15 2c91G1 GLU 178 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.01 2c91G1 GLU 178 HG2 0.06 0.16 -0.18 -0.04 2.34 2.34 2c91G1 GLU 178 HG3 0.10 -0.03 -0.15 -0.04 2.34 2.22 2c91G1 LEU 179 H -0.11 0.10 0.10 -0.55 8.37 7.91 2c91G1 LEU 179 HA -0.09 -0.02 0.47 -0.75 4.35 3.95 2c91G1 LEU 179 HB2 -0.60 -0.14 0.15 -0.04 1.64 1.02 2c91G1 LEU 179 HB3 -0.56 0.20 0.23 -0.04 1.64 1.47 2c91G1 LEU 179 HG -0.46 0.07 -0.27 -0.04 1.64 0.94 2c91G1 LEU 179 HD13 -0.35 -0.02 -0.05 -0.04 0.93 0.47 2c91G1 LEU 179 HD23 -0.95 -0.00 -0.08 -0.04 0.89 -0.18 2c91G1 LEU 180 H -0.29 0.49 0.02 -0.55 8.37 8.04 2c91G1 LEU 180 HA -0.24 0.01 0.29 -0.75 4.35 3.65 2c91G1 LEU 180 HB2 -0.26 0.14 0.12 -0.04 1.64 1.60 2c91G1 LEU 180 HB3 -0.19 0.06 -0.04 -0.04 1.64 1.42 2c91G1 LEU 180 HG -0.37 0.06 -0.05 -0.04 1.64 1.25 2c91G1 LEU 180 HD13 -0.96 -0.02 -0.14 -0.04 0.93 -0.23 2c91G1 LEU 180 HD23 -0.50 -0.01 -0.12 -0.04 0.89 0.21 2c91G1 PRO 181 HA -0.03 0.08 0.45 -0.51 4.44 4.43 2c91G1 PRO 181 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 2c91G1 PRO 181 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 2c91G1 PRO 181 HG2 -0.02 0.26 -0.01 -0.04 2.03 2.22 2c91G1 PRO 181 HG3 -0.04 0.04 0.01 -0.04 2.03 2.00 2c91G1 PRO 181 HD2 -0.07 -0.12 -0.81 -0.04 3.68 2.63 2c91G1 PRO 181 HD3 -0.12 0.25 -0.07 -0.04 3.65 3.67 2c91G1 CYS 182 H -0.00 0.40 -0.33 -0.55 8.50 8.02 2c91G1 CYS 182 HA 0.12 0.04 0.57 -0.75 4.58 4.56 2c91G1 CYS 182 HB2 0.11 -0.01 0.12 -0.04 2.97 3.15 2c91G1 CYS 182 HB3 0.05 0.13 0.22 -0.04 2.97 3.33 2c91G1 LEU 183 H -0.00 0.60 -0.03 -0.55 8.37 8.39 2c91G1 LEU 183 HA 0.14 -0.00 0.39 -0.75 4.35 4.12 2c91G1 LEU 183 HB2 -0.01 0.11 0.06 -0.04 1.64 1.75 2c91G1 LEU 183 HB3 0.07 0.11 -0.06 -0.04 1.64 1.72 2c91G1 LEU 183 HG -0.12 0.19 -0.08 -0.04 1.64 1.59 2c91G1 LEU 183 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.67 2c91G1 LEU 183 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 2c91G1 ARG 184 H 0.01 0.50 -0.17 -0.55 8.46 8.25 2c91G1 ARG 184 HA 0.01 0.08 0.36 -0.75 4.34 4.04 2c91G1 ARG 184 HB2 -0.00 0.05 0.12 -0.04 1.90 2.03 2c91G1 ARG 184 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 2c91G1 ARG 184 HG2 -0.04 0.09 -0.06 -0.04 1.67 1.62 2c91G1 ARG 184 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.54 2c91G1 ARG 184 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 2c91G1 ARG 184 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2c91G1 HIS 185 H 0.06 0.40 -0.21 -0.55 8.41 8.11 2c91G1 HIS 185 HA -0.14 0.03 0.40 -0.75 4.63 4.15 2c91G1 HIS 185 HB2 -0.17 0.00 0.15 -0.04 3.26 3.20 2c91G1 HIS 185 HB3 -0.34 0.09 0.15 -0.04 3.20 3.06 2c91G1 HIS 185 HD2 -2.04 -0.02 -0.13 -0.04 6.97 4.74 2c91G1 HIS 185 HE1 -0.15 -0.03 0.01 -0.04 7.75 7.53 2c91G1 PHE 186 H 0.10 0.34 -0.25 -0.55 8.34 7.98 2c91G1 PHE 186 HA -0.12 0.11 0.63 -0.75 4.62 4.48 2c91G1 PHE 186 HB2 0.03 0.02 0.03 -0.04 3.15 3.19 2c91G1 PHE 186 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 2c91G1 PHE 186 HD2 0.06 0.12 -0.02 -0.04 7.28 7.39 2c91G1 PHE 186 HE2 0.11 -0.05 -0.03 -0.04 7.38 7.37 2c91G1 PHE 186 HZ 0.13 -0.05 -0.01 -0.04 7.32 7.34 2c91G1 GLY 187 H 0.03 0.31 -0.28 -0.55 8.43 7.95 2c91G1 GLY 187 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2c91G1 GLY 187 HA3 0.02 0.03 0.41 -0.51 4.01 3.97 2c91G1 LEU 188 H 0.08 0.36 0.05 -0.55 8.37 8.32 2c91G1 LEU 188 HA 0.04 0.34 0.81 -0.75 4.35 4.78 2c91G1 LEU 188 HB2 0.10 -0.13 -0.04 -0.04 1.64 1.53 2c91G1 LEU 188 HB3 0.10 -0.03 -0.32 -0.04 1.64 1.35 2c91G1 LEU 188 HG 0.04 0.15 -0.45 -0.04 1.64 1.33 2c91G1 LEU 188 HD13 0.10 -0.01 -0.28 -0.04 0.93 0.70 2c91G1 LEU 188 HD23 0.09 -0.07 -0.42 -0.04 0.89 0.46 2c91G1 ARG 189 H 0.02 0.62 0.34 -0.55 8.46 8.89 2c91G1 ARG 189 HA 0.11 0.14 0.82 -0.75 4.34 4.65 2c91G1 ARG 189 HB2 0.16 -0.09 -0.27 -0.04 1.90 1.66 2c91G1 ARG 189 HB3 0.08 0.27 0.08 -0.04 1.80 2.18 2c91G1 ARG 189 HG2 -0.03 0.18 0.15 -0.04 1.67 1.93 2c91G1 ARG 189 HG3 -0.12 -0.19 -0.21 -0.04 1.67 1.12 2c91G1 ARG 189 HD2 0.27 0.31 -0.06 -0.04 3.22 3.71 2c91G1 ARG 189 HD3 0.09 0.07 0.03 -0.04 3.22 3.37 2c91G1 PHE 190 H 0.27 0.18 0.08 -0.55 8.34 8.32 2c91G1 PHE 190 HA 0.13 0.28 1.02 -0.75 4.62 5.29 2c91G1 PHE 190 HB2 0.00 0.03 -0.12 -0.04 3.15 3.02 2c91G1 PHE 190 HB3 0.03 -0.03 0.08 -0.04 3.06 3.10 2c91G1 PHE 190 HD2 0.03 -0.00 -0.24 -0.04 7.28 7.03 2c91G1 PHE 190 HE2 0.02 -0.05 -0.19 -0.04 7.38 7.12 2c91G1 PHE 190 HZ -0.05 -0.08 -0.33 -0.04 7.32 6.82 2c91G1 TYR 191 H -0.28 0.64 0.37 -0.55 8.29 8.47 2c91G1 TYR 191 HA -0.06 0.26 0.89 -0.75 4.56 4.89 2c91G1 TYR 191 HB2 -0.06 -0.05 0.03 -0.04 3.06 2.94 2c91G1 TYR 191 HB3 -0.04 -0.04 -0.18 -0.04 2.98 2.68 2c91G1 TYR 191 HD2 0.07 -0.06 -0.56 -0.04 7.15 6.55 2c91G1 TYR 191 HE2 0.06 0.17 -0.19 -0.04 6.85 6.85 2c91G1 ALA 192 H 0.03 0.67 0.34 -0.55 8.40 8.89 2c91G1 ALA 192 HA -0.04 0.25 0.93 -0.75 4.34 4.73 2c91G1 ALA 192 HB3 0.25 0.02 0.15 -0.04 1.41 1.79 2c91G1 TYR 193 H -0.01 0.67 0.31 -0.55 8.29 8.71 2c91G1 TYR 193 HA 0.04 0.22 0.89 -0.75 4.56 4.96 2c91G1 TYR 193 HB2 0.04 -0.11 0.07 -0.04 3.06 3.02 2c91G1 TYR 193 HB3 -0.00 0.05 -0.09 -0.04 2.98 2.90 2c91G1 TYR 193 HD2 0.07 -0.03 -0.33 -0.04 7.15 6.82 2c91G1 TYR 193 HE2 0.11 0.06 -0.10 -0.04 6.85 6.88 2c91G1 ASN 194 H 0.34 0.11 0.11 -0.55 8.53 8.55 2c91G1 ASN 194 HA 0.24 -0.12 0.31 -0.75 4.76 4.44 2c91G1 ASN 194 HB2 0.24 0.24 0.01 -0.04 2.88 3.33 2c91G1 ASN 194 HB3 0.34 -0.13 0.23 -0.04 2.79 3.19 2c91G1 ASN 194 HD21 0.60 0.07 -0.05 -0.04 7.03 7.61 2c91G1 ASN 194 HD22 0.39 -0.07 0.05 -0.04 7.74 8.07 2c91G1 PRO 195 HA 0.03 0.38 0.36 -0.51 4.44 4.69 2c91G1 PRO 195 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2c91G1 PRO 195 HB3 0.02 0.14 0.03 -0.04 2.02 2.17 2c91G1 PRO 195 HG2 0.05 -0.13 0.00 -0.04 2.03 1.91 2c91G1 PRO 195 HG3 0.05 0.28 -0.04 -0.04 2.03 2.28 2c91G1 PRO 195 HD2 0.10 -0.12 0.14 -0.04 3.68 3.76 2c91G1 PRO 195 HD3 0.10 0.25 -0.01 -0.04 3.65 3.95 2c91G1 LEU 196 H 0.05 -0.04 -0.40 -0.55 8.37 7.43 2c91G1 LEU 196 HA -0.01 0.36 0.79 -0.75 4.35 4.73 2c91G1 LEU 196 HB2 0.04 -0.10 -0.04 -0.04 1.64 1.50 2c91G1 LEU 196 HB3 0.03 -0.12 0.04 -0.04 1.64 1.54 2c91G1 LEU 196 HG 0.05 0.04 -0.24 -0.04 1.64 1.45 2c91G1 LEU 196 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2c91G1 LEU 196 HD23 0.05 0.08 -0.10 -0.04 0.89 0.86 2c91G1 ALA 197 H -0.05 0.72 -0.26 -0.55 8.40 8.26 2c91G1 ALA 197 HA -0.55 0.20 0.27 -0.75 4.34 3.51 2c91G1 ALA 197 HB3 -0.73 0.03 0.00 -0.04 1.41 0.68 2c91G1 GLY 198 H 0.13 0.03 -0.22 -0.55 8.43 7.82 2c91G1 GLY 198 HA2 0.10 0.01 0.20 -0.51 4.01 3.80 2c91G1 GLY 198 HA3 0.21 0.17 0.38 -0.51 4.01 4.26 2c91G1 GLY 199 H 0.10 0.24 -0.77 -0.55 8.43 7.46 2c91G1 GLY 199 HA2 0.12 -0.01 0.19 -0.51 4.01 3.80 2c91G1 GLY 199 HA3 0.28 0.17 0.66 -0.51 4.01 4.61 2c91G1 LEU 200 H 0.20 0.45 -0.22 -0.55 8.37 8.25 2c91G1 LEU 200 HA 0.07 0.03 0.38 -0.75 4.35 4.08 2c91G1 LEU 200 HB2 -0.19 0.19 0.10 -0.04 1.64 1.70 2c91G1 LEU 200 HB3 -0.48 0.02 -0.06 -0.04 1.64 1.08 2c91G1 LEU 200 HG -0.75 -0.07 0.00 -0.04 1.64 0.78 2c91G1 LEU 200 HD13 -0.97 -0.01 -0.13 -0.04 0.93 -0.21 2c91G1 LEU 200 HD23 -1.18 0.02 -0.11 -0.04 0.89 -0.42 2c91G1 LEU 201 H -0.07 0.48 -0.25 -0.55 8.37 7.99 2c91G1 LEU 201 HA -0.10 0.14 0.30 -0.75 4.35 3.94 2c91G1 LEU 201 HB2 -0.04 -0.06 -0.05 -0.04 1.64 1.45 2c91G1 LEU 201 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2c91G1 LEU 201 HG -0.14 -0.03 -0.21 -0.04 1.64 1.21 2c91G1 LEU 201 HD13 -0.07 -0.05 -0.15 -0.04 0.93 0.63 2c91G1 LEU 201 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2c91G1 THR 202 H 0.01 0.38 -0.67 -0.55 8.28 7.45 2c91G1 THR 202 HA 0.01 0.06 0.73 -0.75 4.39 4.44 2c91G1 THR 202 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 2c91G1 THR 202 HG23 0.03 -0.03 0.01 -0.04 1.22 1.19 2c91G1 GLY 203 H -0.05 0.50 -0.11 -0.55 8.43 8.22 2c91G1 GLY 203 HA2 -0.04 0.07 0.32 -0.51 4.01 3.85 2c91G1 GLY 203 HA3 -0.02 0.10 0.58 -0.51 4.01 4.16 2c91G1 LYS 204 H -0.09 0.03 -0.30 -0.55 8.42 7.50 2c91G1 LYS 204 HA -0.07 0.16 0.29 -0.75 4.32 3.95 2c91G1 LYS 204 HB2 -0.20 0.02 0.09 -0.04 1.87 1.73 2c91G1 LYS 204 HB3 -0.14 -0.01 0.00 -0.04 1.79 1.61 2c91G1 LYS 204 HG2 -0.40 0.02 -0.04 -0.04 1.46 1.01 2c91G1 LYS 204 HG3 -1.20 0.00 -0.24 -0.04 1.46 -0.02 2c91G1 LYS 204 HD2 -0.22 0.03 -0.05 -0.04 1.69 1.41 2c91G1 LYS 204 HD3 -0.13 -0.01 -0.02 -0.04 1.68 1.48 2c91G1 LYS 204 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2c91G1 LYS 204 HE3 -0.09 0.00 -0.07 -0.04 2.99 2.79 2c91G1 TYR 205 H 0.10 0.07 -0.42 -0.55 8.29 7.49 2c91G1 TYR 205 HA 0.14 0.21 0.91 -0.75 4.56 5.07 2c91G1 TYR 205 HB2 0.07 -0.01 -0.12 -0.04 3.06 2.96 2c91G1 TYR 205 HB3 0.15 0.01 -0.06 -0.04 2.98 3.04 2c91G1 TYR 205 HD2 0.19 0.01 -0.10 -0.04 7.15 7.21 2c91G1 TYR 205 HE2 0.38 0.03 -0.25 -0.04 6.85 6.97 2c91G1 LYS 206 H 0.23 0.19 0.17 -0.55 8.42 8.46 2c91G1 LYS 206 HA -0.12 0.23 0.67 -0.75 4.32 4.35 2c91G1 LYS 206 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 2c91G1 LYS 206 HB3 0.02 0.17 -0.03 -0.04 1.79 1.91 2c91G1 LYS 206 HG2 0.06 0.00 0.04 -0.04 1.46 1.53 2c91G1 LYS 206 HG3 -0.00 -0.30 -0.17 -0.04 1.46 0.95 2c91G1 LYS 206 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2c91G1 LYS 206 HD3 0.02 0.11 -0.03 -0.04 1.68 1.73 2c91G1 LYS 206 HE2 0.02 -0.10 -0.06 -0.04 2.99 2.81 2c91G1 LYS 206 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 2c91G1 TYR 207 H -0.62 0.23 0.11 -0.55 8.29 7.47 2c91G1 TYR 207 HA -1.30 0.10 0.24 -0.75 4.56 2.85 2c91G1 TYR 207 HB2 -0.72 0.02 0.12 -0.04 3.06 2.44 2c91G1 TYR 207 HB3 -0.26 0.02 0.10 -0.04 2.98 2.80 2c91G1 TYR 207 HD2 -0.18 0.00 -0.13 -0.04 7.15 6.80 2c91G1 TYR 207 HE2 0.23 0.13 -0.07 -0.04 6.85 7.10 2c91G1 GLU 208 H -0.04 0.09 -0.30 -0.55 8.60 7.81 2c91G1 GLU 208 HA -0.11 0.16 0.37 -0.75 4.29 3.95 2c91G1 GLU 208 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2c91G1 GLU 208 HB3 0.00 0.07 0.06 -0.04 1.99 2.09 2c91G1 GLU 208 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2c91G1 GLU 208 HG3 0.01 0.09 -0.00 -0.04 2.34 2.40 2c91G1 ASP 209 H 0.14 0.48 -0.34 -0.55 8.40 8.14 2c91G1 ASP 209 HA -0.03 -0.09 0.53 -0.75 4.63 4.28 2c91G1 ASP 209 HB2 0.62 0.23 0.10 -0.04 2.71 3.61 2c91G1 ASP 209 HB3 0.11 -0.00 0.04 -0.04 2.70 2.81 2c91G1 LYS 210 H 0.03 0.36 -0.32 -0.55 8.42 7.93 2c91G1 LYS 210 HA -0.24 0.09 0.42 -0.75 4.32 3.83 2c91G1 LYS 210 HB2 -0.34 0.02 0.08 -0.04 1.87 1.58 2c91G1 LYS 210 HB3 -0.84 -0.00 0.09 -0.04 1.79 1.00 2c91G1 LYS 210 HG2 -0.27 0.11 0.11 -0.04 1.46 1.37 2c91G1 LYS 210 HG3 -0.19 0.03 -0.24 -0.04 1.46 1.01 2c91G1 LYS 210 HD2 -0.26 -0.00 -0.01 -0.04 1.69 1.38 2c91G1 LYS 210 HD3 -0.32 0.02 0.02 -0.04 1.68 1.36 2c91G1 LYS 210 HE2 -0.25 -0.04 -0.04 -0.04 2.99 2.62 2c91G1 LYS 210 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.82 2c91G1 ASP 211 H -0.12 0.26 -0.23 -0.55 8.40 7.77 2c91G1 ASP 211 HA -0.09 0.19 0.83 -0.75 4.63 4.81 2c91G1 ASP 211 HB2 -0.06 0.03 0.06 -0.04 2.71 2.69 2c91G1 ASP 211 HB3 -0.05 0.00 0.07 -0.04 2.70 2.68 2c91G1 GLY 212 H -0.13 0.07 -0.25 -0.55 8.43 7.57 2c91G1 GLY 212 HA2 -0.07 0.22 0.76 -0.51 4.01 4.41 2c91G1 GLY 212 HA3 -0.07 -0.10 0.31 -0.51 4.01 3.64 2c91G1 LYS 213 H -0.08 0.01 0.13 -0.55 8.42 7.92 2c91G1 LYS 213 HA -0.08 0.06 0.25 -0.75 4.32 3.80 2c91G1 LYS 213 HB2 -0.05 -0.12 0.20 -0.04 1.87 1.86 2c91G1 LYS 213 HB3 -0.06 0.03 -0.06 -0.04 1.79 1.65 2c91G1 LYS 213 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 2c91G1 LYS 213 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2c91G1 LYS 213 HD2 0.04 -0.05 0.03 -0.04 1.69 1.68 2c91G1 LYS 213 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2c91G1 LYS 213 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2c91G1 LYS 213 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2c91G1 GLN 214 H -0.45 0.35 -0.05 -0.55 8.47 7.78 2c91G1 GLN 214 HA -1.99 -0.02 0.16 -0.75 4.36 1.76 2c91G1 GLN 214 HB2 -0.27 0.12 -0.12 -0.04 2.15 1.84 2c91G1 GLN 214 HB3 -0.39 -0.14 0.05 -0.04 2.02 1.51 2c91G1 GLN 214 HG2 -0.53 -0.04 -0.04 -0.04 2.40 1.75 2c91G1 GLN 214 HG3 -0.34 0.02 -0.48 -0.04 2.39 1.56 2c91G1 GLN 214 HE21 -0.05 -0.13 0.00 -0.04 6.97 6.75 2c91G1 GLN 214 HE22 -0.10 0.53 0.06 -0.04 7.69 8.14 2c91G1 PRO 215 HA 0.02 0.04 0.32 -0.51 4.44 4.30 2c91G1 PRO 215 HB2 0.22 0.04 -0.07 -0.04 2.28 2.44 2c91G1 PRO 215 HB3 0.08 0.03 0.00 -0.04 2.02 2.10 2c91G1 PRO 215 HG2 0.54 -0.02 -0.03 -0.04 2.03 2.47 2c91G1 PRO 215 HG3 0.33 0.01 -0.01 -0.04 2.03 2.33 2c91G1 PRO 215 HD2 -0.62 0.08 0.02 -0.04 3.68 3.11 2c91G1 PRO 215 HD3 -0.14 -0.02 -0.09 -0.04 3.65 3.36 2c91G1 VAL 216 H 0.07 0.10 0.18 -0.55 8.24 8.05 2c91G1 VAL 216 HA 0.17 0.18 0.46 -0.75 4.13 4.19 2c91G1 VAL 216 HB 0.06 -0.05 0.16 -0.04 2.12 2.25 2c91G1 VAL 216 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 2c91G1 VAL 216 HG23 0.05 0.03 0.06 -0.04 0.95 1.05 2c91G1 GLY 217 H 0.14 0.67 0.36 -0.55 8.43 9.06 2c91G1 GLY 217 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 2c91G1 GLY 217 HA3 0.19 0.07 0.45 -0.51 4.01 4.21 2c91G1 ARG 218 H 0.05 0.17 0.10 -0.55 8.46 8.23 2c91G1 ARG 218 HA -0.26 0.00 0.32 -0.75 4.34 3.64 2c91G1 ARG 218 HB2 -0.22 -0.03 0.14 -0.04 1.90 1.75 2c91G1 ARG 218 HB3 -0.34 0.07 0.09 -0.04 1.80 1.58 2c91G1 ARG 218 HG2 -0.76 0.01 0.04 -0.04 1.67 0.93 2c91G1 ARG 218 HG3 -1.15 0.01 -0.17 -0.04 1.67 0.33 2c91G1 ARG 218 HD2 -1.62 -0.01 -0.03 -0.04 3.22 1.52 2c91G1 ARG 218 HD3 -0.61 -0.03 0.03 -0.04 3.22 2.57 2c91G1 PHE 219 H 0.15 0.10 -0.34 -0.55 8.34 7.69 2c91G1 PHE 219 HA -0.20 0.16 0.46 -0.75 4.62 4.28 2c91G1 PHE 219 HB2 -0.21 0.04 -0.08 -0.04 3.15 2.86 2c91G1 PHE 219 HB3 -0.90 0.03 -0.00 -0.04 3.06 2.15 2c91G1 PHE 219 HD2 0.08 0.01 -0.17 -0.04 7.28 7.15 2c91G1 PHE 219 HE2 0.37 0.07 -0.32 -0.04 7.38 7.46 2c91G1 PHE 219 HZ 0.34 0.23 -0.02 -0.04 7.32 7.82 2c91G1 PHE 220 H 0.05 0.33 -0.25 -0.55 8.34 7.91 2c91G1 PHE 220 HA -0.03 0.07 0.75 -0.75 4.62 4.65 2c91G1 PHE 220 HB2 0.03 0.14 -0.42 -0.04 3.15 2.86 2c91G1 PHE 220 HB3 -0.03 0.08 -0.16 -0.04 3.06 2.91 2c91G1 PHE 220 HD2 -0.02 0.08 -0.17 -0.04 7.28 7.14 2c91G1 PHE 220 HE2 -0.37 -0.01 -0.09 -0.04 7.38 6.87 2c91G1 PHE 220 HZ -1.42 -0.09 -0.20 -0.04 7.32 5.57 2c91G1 GLY 221 H 0.06 0.17 0.10 -0.55 8.43 8.21 2c91G1 GLY 221 HA2 0.05 0.08 0.32 -0.51 4.01 3.95 2c91G1 GLY 221 HA3 0.07 0.17 0.59 -0.51 4.01 4.33 2c91G1 ASN 222 H 0.01 0.09 -0.08 -0.55 8.53 8.00 2c91G1 ASN 222 HA 0.02 0.26 0.79 -0.75 4.76 5.07 2c91G1 ASN 222 HB2 0.04 -0.09 0.11 -0.04 2.88 2.90 2c91G1 ASN 222 HB3 0.01 0.12 -0.08 -0.04 2.79 2.79 2c91G1 ASN 222 HD21 -0.09 0.23 -0.12 -0.04 7.03 7.02 2c91G1 ASN 222 HD22 -0.01 0.13 -0.14 -0.04 7.74 7.68 2c91G1 ASN 223 H 0.07 0.19 0.16 -0.55 8.53 8.39 2c91G1 ASN 223 HA -0.05 0.17 0.31 -0.75 4.76 4.44 2c91G1 ASN 223 HB2 0.07 -0.01 0.13 -0.04 2.88 3.03 2c91G1 ASN 223 HB3 -0.08 0.04 0.12 -0.04 2.79 2.82 2c91G1 ASN 223 HD21 -0.01 0.06 0.02 -0.04 7.03 7.07 2c91G1 ASN 223 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2c91G1 TRP 224 H 0.26 0.06 -0.18 -0.55 7.97 7.57 2c91G1 TRP 224 HA -0.06 0.23 0.94 -0.75 4.62 4.98 2c91G1 TRP 224 HB2 -0.05 0.00 0.02 -0.04 3.23 3.16 2c91G1 TRP 224 HB3 0.15 0.01 0.08 -0.04 3.23 3.42 2c91G1 TRP 224 HD1 -0.09 -0.08 -0.13 -0.04 7.22 6.88 2c91G1 TRP 224 HE1 -0.22 0.02 -0.07 -0.04 10.20 9.89 2c91G1 TRP 224 HE3 -0.03 -0.04 -0.01 -0.04 7.59 7.46 2c91G1 TRP 224 HZ2 -1.16 -0.02 -0.05 -0.04 7.44 6.17 2c91G1 TRP 224 HZ3 -0.19 0.05 -0.05 -0.04 7.13 6.90 2c91G1 TRP 224 HH2 -0.61 0.03 -0.05 -0.04 7.19 6.52 2c91G1 ALA 225 H 0.03 0.35 -0.29 -0.55 8.40 7.95 2c91G1 ALA 225 HA -0.03 0.25 0.29 -0.75 4.34 4.09 2c91G1 ALA 225 HB3 -0.10 0.04 -0.16 -0.04 1.41 1.15 2c91G1 GLU 226 H -0.07 0.16 -0.15 -0.55 8.60 7.99 2c91G1 GLU 226 HA -0.07 0.10 0.50 -0.75 4.29 4.06 2c91G1 GLU 226 HB2 -0.08 0.04 0.09 -0.04 2.09 2.09 2c91G1 GLU 226 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.89 2c91G1 GLU 226 HG2 -0.09 0.03 -0.02 -0.04 2.34 2.22 2c91G1 GLU 226 HG3 -0.08 -0.00 -0.18 -0.04 2.34 2.03 2c91G1 THR 227 H -0.09 0.09 -0.31 -0.55 8.28 7.43 2c91G1 THR 227 HA -0.11 0.07 0.39 -0.75 4.39 3.99 2c91G1 THR 227 HB 0.05 0.10 0.14 -0.04 4.32 4.57 2c91G1 THR 227 HG23 -0.10 -0.00 -0.08 -0.04 1.22 0.99 2c91G1 TYR 228 H 0.25 0.56 -0.12 -0.55 8.29 8.43 2c91G1 TYR 228 HA 0.07 0.00 0.54 -0.75 4.56 4.42 2c91G1 TYR 228 HB2 -0.14 0.17 0.10 -0.04 3.06 3.15 2c91G1 TYR 228 HB3 -0.47 -0.05 -0.09 -0.04 2.98 2.33 2c91G1 TYR 228 HD2 0.14 0.09 -0.05 -0.04 7.15 7.30 2c91G1 TYR 228 HE2 0.06 -0.07 -0.08 -0.04 6.85 6.72 2c91G1 ARG 229 H 0.15 0.63 -0.01 -0.55 8.46 8.68 2c91G1 ARG 229 HA 0.52 -0.07 0.47 -0.75 4.34 4.51 2c91G1 ARG 229 HB2 -0.02 0.04 0.22 -0.04 1.90 2.09 2c91G1 ARG 229 HB3 -0.00 0.01 0.03 -0.04 1.80 1.79 2c91G1 ARG 229 HG2 -0.31 -0.12 0.07 -0.04 1.67 1.27 2c91G1 ARG 229 HG3 -0.20 0.20 0.12 -0.04 1.67 1.75 2c91G1 ARG 229 HD2 -0.57 -0.04 0.03 -0.04 3.22 2.60 2c91G1 ARG 229 HD3 -1.02 0.05 0.04 -0.04 3.22 2.25 2c91G1 ASN 230 H 0.05 0.65 -0.11 -0.55 8.53 8.57 2c91G1 ASN 230 HA 0.08 0.05 0.49 -0.75 4.76 4.63 2c91G1 ASN 230 HB2 -0.04 0.07 0.13 -0.04 2.88 3.01 2c91G1 ASN 230 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.74 2c91G1 ASN 230 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 2c91G1 ASN 230 HD22 -0.06 -0.05 -0.06 -0.04 7.74 7.53 2c91G1 ARG 231 H -0.01 0.24 -0.45 -0.55 8.46 7.69 2c91G1 ARG 231 HA -0.19 0.04 0.42 -0.75 4.34 3.85 2c91G1 ARG 231 HB2 -0.34 0.11 0.13 -0.04 1.90 1.75 2c91G1 ARG 231 HB3 -0.42 0.09 0.19 -0.04 1.80 1.62 2c91G1 ARG 231 HG2 -2.10 -0.09 -0.12 -0.04 1.67 -0.68 2c91G1 ARG 231 HG3 -0.75 0.02 -0.01 -0.04 1.67 0.88 2c91G1 ARG 231 HD2 -0.29 0.02 -0.07 -0.04 3.22 2.85 2c91G1 ARG 231 HD3 -0.36 0.05 -0.05 -0.04 3.22 2.82 2c91G1 PHE 232 H 0.33 0.33 -0.03 -0.55 8.34 8.42 2c91G1 PHE 232 HA 0.26 0.27 0.98 -0.75 4.62 5.37 2c91G1 PHE 232 HB2 0.49 0.05 0.01 -0.04 3.15 3.66 2c91G1 PHE 232 HB3 0.22 -0.10 0.01 -0.04 3.06 3.15 2c91G1 PHE 232 HD2 0.42 0.07 -0.08 -0.04 7.28 7.65 2c91G1 PHE 232 HE2 0.23 -0.04 -0.15 -0.04 7.38 7.37 2c91G1 PHE 232 HZ 0.16 -0.01 -0.08 -0.04 7.32 7.35 2c91G1 TRP 233 H 0.49 0.57 0.12 -0.55 7.97 8.59 2c91G1 TRP 233 HA 0.16 -0.02 0.30 -0.75 4.62 4.30 2c91G1 TRP 233 HB2 0.01 -0.07 0.15 -0.04 3.23 3.28 2c91G1 TRP 233 HB3 0.13 0.14 0.31 -0.04 3.23 3.77 2c91G1 TRP 233 HD1 0.21 -0.01 -0.08 -0.04 7.22 7.30 2c91G1 TRP 233 HE1 -0.61 0.28 0.14 -0.04 10.20 9.97 2c91G1 TRP 233 HE3 -1.16 -0.00 -0.10 -0.04 7.59 6.30 2c91G1 TRP 233 HZ2 -0.13 0.01 -0.03 -0.04 7.44 7.24 2c91G1 TRP 233 HZ3 -1.15 -0.03 -0.14 -0.04 7.13 5.77 2c91G1 TRP 233 HH2 0.05 -0.06 -0.10 -0.04 7.19 7.05 2c91G1 LYS 234 H 0.19 0.44 0.35 -0.55 8.42 8.84 2c91G1 LYS 234 HA 0.32 0.20 0.96 -0.75 4.32 5.05 2c91G1 LYS 234 HB2 0.15 0.00 0.02 -0.04 1.87 2.00 2c91G1 LYS 234 HB3 0.08 -0.09 0.02 -0.04 1.79 1.76 2c91G1 LYS 234 HG2 0.13 0.01 -0.10 -0.04 1.46 1.47 2c91G1 LYS 234 HG3 0.24 0.03 -0.76 -0.04 1.46 0.92 2c91G1 LYS 234 HD2 0.16 0.01 -0.22 -0.04 1.69 1.60 2c91G1 LYS 234 HD3 0.05 -0.07 -0.05 -0.04 1.68 1.57 2c91G1 LYS 234 HE2 0.04 -0.10 0.00 -0.04 2.99 2.89 2c91G1 LYS 234 HE3 0.09 0.11 -0.13 -0.04 2.99 3.02 2c91G1 GLU 235 H -0.21 0.27 0.17 -0.55 8.60 8.28 2c91G1 GLU 235 HA -0.46 0.00 0.40 -0.75 4.29 3.48 2c91G1 GLU 235 HB2 -0.83 0.06 0.18 -0.04 2.09 1.47 2c91G1 GLU 235 HB3 -0.44 0.04 0.15 -0.04 1.99 1.70 2c91G1 GLU 235 HG2 -0.30 0.04 -0.04 -0.04 2.34 2.00 2c91G1 GLU 235 HG3 -0.50 -0.07 0.11 -0.04 2.34 1.84 2c91G1 HIS 236 H -0.15 0.15 -0.12 -0.55 8.41 7.75 2c91G1 HIS 236 HA -0.00 0.06 0.51 -0.75 4.63 4.44 2c91G1 HIS 236 HB2 -0.01 -0.00 0.06 -0.04 3.26 3.27 2c91G1 HIS 236 HB3 0.01 0.15 -0.06 -0.04 3.20 3.26 2c91G1 HIS 236 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 2c91G1 HIS 236 HE1 0.09 0.01 0.02 -0.04 7.75 7.83 2c91G1 HIS 237 H 0.15 0.28 -0.26 -0.55 8.41 8.03 2c91G1 HIS 237 HA -0.03 0.11 0.51 -0.75 4.63 4.46 2c91G1 HIS 237 HB2 -0.01 0.01 0.17 -0.04 3.26 3.40 2c91G1 HIS 237 HB3 -0.23 0.02 0.20 -0.04 3.20 3.14 2c91G1 HIS 237 HD2 -0.08 -0.07 0.07 -0.04 6.97 6.85 2c91G1 HIS 237 HE1 -0.11 -0.07 -0.03 -0.04 7.75 7.50 2c91G1 PHE 238 H 0.07 0.43 0.01 -0.55 8.34 8.30 2c91G1 PHE 238 HA -0.14 0.04 0.52 -0.75 4.62 4.29 2c91G1 PHE 238 HB2 -0.15 0.10 0.16 -0.04 3.15 3.22 2c91G1 PHE 238 HB3 -0.10 -0.03 0.03 -0.04 3.06 2.93 2c91G1 PHE 238 HD2 -0.20 0.12 -0.12 -0.04 7.28 7.04 2c91G1 PHE 238 HE2 -1.05 0.01 -0.35 -0.04 7.38 5.95 2c91G1 PHE 238 HZ -2.48 0.02 -0.24 -0.04 7.32 4.58 2c91G1 GLU 239 H 0.08 0.53 -0.05 -0.55 8.60 8.61 2c91G1 GLU 239 HA 0.04 0.00 0.48 -0.75 4.29 4.05 2c91G1 GLU 239 HB2 0.10 0.13 0.18 -0.04 2.09 2.46 2c91G1 GLU 239 HB3 0.05 0.01 -0.08 -0.04 1.99 1.94 2c91G1 GLU 239 HG2 0.03 -0.03 0.05 -0.04 2.34 2.36 2c91G1 GLU 239 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 2c91G1 ALA 240 H 0.06 0.48 -0.26 -0.55 8.40 8.12 2c91G1 ALA 240 HA 0.00 0.03 0.51 -0.75 4.34 4.13 2c91G1 ALA 240 HB3 0.06 0.03 0.17 -0.04 1.41 1.63 2c91G1 ILE 241 H -0.03 0.53 -0.11 -0.55 8.25 8.09 2c91G1 ILE 241 HA -0.08 0.03 0.51 -0.75 4.18 3.88 2c91G1 ILE 241 HB -0.12 0.11 0.20 -0.04 1.89 2.03 2c91G1 ILE 241 HG12 -0.14 -0.08 -0.03 -0.04 1.49 1.20 2c91G1 ILE 241 HG13 -0.13 0.09 0.03 -0.04 1.21 1.16 2c91G1 ILE 241 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2c91G1 ILE 241 HD13 -0.60 -0.02 -0.15 -0.04 0.88 0.07 2c91G1 ALA 242 H -0.01 0.62 -0.06 -0.55 8.40 8.41 2c91G1 ALA 242 HA -0.02 0.00 0.51 -0.75 4.34 4.08 2c91G1 ALA 242 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2c91G1 LEU 243 H -0.03 0.46 -0.33 -0.55 8.37 7.93 2c91G1 LEU 243 HA -0.04 -0.00 0.47 -0.75 4.35 4.02 2c91G1 LEU 243 HB2 -0.03 0.13 0.20 -0.04 1.64 1.90 2c91G1 LEU 243 HB3 -0.07 0.20 0.13 -0.04 1.64 1.86 2c91G1 LEU 243 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 2c91G1 LEU 243 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 2c91G1 LEU 243 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2c91G1 VAL 244 H -0.12 0.44 -0.16 -0.55 8.24 7.85 2c91G1 VAL 244 HA -0.22 0.04 0.44 -0.75 4.13 3.64 2c91G1 VAL 244 HB -0.28 0.09 0.13 -0.04 2.12 2.03 2c91G1 VAL 244 HG13 -0.74 -0.02 -0.08 -0.04 0.97 0.09 2c91G1 VAL 244 HG23 -0.49 0.05 -0.11 -0.04 0.95 0.35 2c91G1 GLU 245 H -0.08 0.53 -0.10 -0.55 8.60 8.41 2c91G1 GLU 245 HA -0.04 0.03 0.44 -0.75 4.29 3.98 2c91G1 GLU 245 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 2c91G1 GLU 245 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2c91G1 GLU 245 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.27 2c91G1 GLU 245 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 2c91G1 LYS 246 H -0.04 0.52 -0.22 -0.55 8.42 8.13 2c91G1 LYS 246 HA -0.01 0.02 0.48 -0.75 4.32 4.05 2c91G1 LYS 246 HB2 -0.02 0.08 0.16 -0.04 1.87 2.04 2c91G1 LYS 246 HB3 -0.03 0.13 0.19 -0.04 1.79 2.03 2c91G1 LYS 246 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.29 2c91G1 LYS 246 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2c91G1 LYS 246 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2c91G1 LYS 246 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2c91G1 LYS 246 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2c91G1 LYS 246 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2c91G1 ALA 247 H -0.05 0.47 -0.16 -0.55 8.40 8.12 2c91G1 ALA 247 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 2c91G1 ALA 247 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 2c91G1 LEU 248 H -0.01 0.47 -0.28 -0.55 8.37 8.00 2c91G1 LEU 248 HA 0.18 -0.01 0.45 -0.75 4.35 4.22 2c91G1 LEU 248 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 2c91G1 LEU 248 HB3 0.11 0.03 -0.05 -0.04 1.64 1.69 2c91G1 LEU 248 HG 0.00 0.12 0.02 -0.04 1.64 1.73 2c91G1 LEU 248 HD13 0.02 0.03 -0.13 -0.04 0.93 0.81 2c91G1 LEU 248 HD23 0.18 -0.02 -0.02 -0.04 0.89 0.99 2c91G1 GLN 249 H 0.03 0.49 -0.11 -0.55 8.47 8.33 2c91G1 GLN 249 HA 0.06 0.10 0.63 -0.75 4.36 4.39 2c91G1 GLN 249 HB2 0.02 0.04 0.13 -0.04 2.15 2.30 2c91G1 GLN 249 HB3 0.01 0.09 0.20 -0.04 2.02 2.28 2c91G1 GLN 249 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 2c91G1 GLN 249 HG3 0.02 -0.02 -0.13 -0.04 2.39 2.22 2c91G1 GLN 249 HE21 0.02 -0.00 -0.19 -0.04 6.97 6.76 2c91G1 GLN 249 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2c91G1 THR 250 H -0.00 0.63 0.02 -0.55 8.28 8.38 2c91G1 THR 250 HA -0.01 0.02 0.40 -0.75 4.39 4.04 2c91G1 THR 250 HB -0.03 0.03 0.10 -0.04 4.32 4.38 2c91G1 THR 250 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.07 2c91G1 THR 251 H -0.05 0.48 -0.25 -0.55 8.28 7.91 2c91G1 THR 251 HA -0.15 0.02 0.43 -0.75 4.39 3.94 2c91G1 THR 251 HB -0.30 0.09 0.13 -0.04 4.32 4.20 2c91G1 THR 251 HG23 -0.63 -0.05 -0.05 -0.04 1.22 0.45 2c91G1 TYR 252 H 0.05 0.32 -0.20 -0.55 8.29 7.91 2c91G1 TYR 252 HA 0.01 0.20 0.97 -0.75 4.56 4.98 2c91G1 TYR 252 HB2 0.01 0.21 -0.02 -0.04 3.06 3.22 2c91G1 TYR 252 HB3 0.01 -0.08 -0.35 -0.04 2.98 2.51 2c91G1 TYR 252 HD2 0.01 0.06 0.04 -0.04 7.15 7.22 2c91G1 TYR 252 HE2 0.03 -0.03 0.01 -0.04 6.85 6.82 2c91G1 GLY 253 H 0.08 0.45 0.05 -0.55 8.43 8.47 2c91G1 GLY 253 HA2 0.04 0.12 0.41 -0.51 4.01 4.07 2c91G1 GLY 253 HA3 0.05 -0.05 0.39 -0.51 4.01 3.89 2c91G1 THR 254 H 0.04 0.12 0.22 -0.55 8.28 8.11 2c91G1 THR 254 HA 0.02 0.06 0.43 -0.75 4.39 4.15 2c91G1 THR 254 HB 0.02 -0.03 0.15 -0.04 4.32 4.41 2c91G1 THR 254 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2c91G1 ASN 255 H 0.06 0.29 -0.20 -0.55 8.53 8.13 2c91G1 ASN 255 HA 0.00 0.13 0.81 -0.75 4.76 4.96 2c91G1 ASN 255 HB2 0.09 0.17 0.09 -0.04 2.88 3.19 2c91G1 ASN 255 HB3 0.01 -0.04 0.16 -0.04 2.79 2.88 2c91G1 ASN 255 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 2c91G1 ASN 255 HD22 0.06 0.08 0.05 -0.04 7.74 7.88 2c91G1 ALA 256 H 0.04 0.31 -0.60 -0.55 8.40 7.61 2c91G1 ALA 256 HA -0.05 0.01 0.17 -0.75 4.34 3.72 2c91G1 ALA 256 HB3 0.07 -0.00 -0.09 -0.04 1.41 1.34 2c91G1 PRO 257 HA -0.08 0.06 0.60 -0.51 4.44 4.50 2c91G1 PRO 257 HB2 -0.04 0.01 -0.11 -0.04 2.28 2.10 2c91G1 PRO 257 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 2c91G1 PRO 257 HG2 -0.20 -0.04 0.02 -0.04 2.03 1.77 2c91G1 PRO 257 HG3 -0.41 0.09 0.06 -0.04 2.03 1.72 2c91G1 PRO 257 HD2 -0.43 0.02 0.18 -0.04 3.68 3.41 2c91G1 PRO 257 HD3 -0.98 0.25 0.19 -0.04 3.65 3.06 2c91G1 ARG 258 H -0.02 0.10 0.15 -0.55 8.46 8.14 2c91G1 ARG 258 HA 0.00 0.18 0.58 -0.75 4.34 4.34 2c91G1 ARG 258 HB2 0.01 -0.08 0.15 -0.04 1.90 1.94 2c91G1 ARG 258 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 2c91G1 ARG 258 HG2 -0.00 0.10 0.05 -0.04 1.67 1.78 2c91G1 ARG 258 HG3 -0.01 0.07 0.09 -0.04 1.67 1.78 2c91G1 ARG 258 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 2c91G1 ARG 258 HD3 -0.00 0.05 0.03 -0.04 3.22 3.26 2c91G1 MET 259 H 0.01 0.23 0.15 -0.55 8.47 8.31 2c91G1 MET 259 HA 0.06 0.08 0.39 -0.75 4.52 4.29 2c91G1 MET 259 HB2 0.00 0.03 0.09 -0.04 2.15 2.24 2c91G1 MET 259 HB3 0.01 0.15 -0.04 -0.04 2.03 2.11 2c91G1 MET 259 HG2 -0.02 -0.02 -0.15 -0.04 2.63 2.40 2c91G1 MET 259 HG3 0.02 0.21 -0.23 -0.04 2.56 2.51 2c91G1 MET 259 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 2c91G1 THR 260 H 0.03 0.10 -0.10 -0.55 8.28 7.76 2c91G1 THR 260 HA 0.05 0.09 0.35 -0.75 4.39 4.13 2c91G1 THR 260 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 2c91G1 THR 260 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 2c91G1 SER 261 H 0.04 0.08 -0.31 -0.55 8.46 7.72 2c91G1 SER 261 HA 0.07 0.06 0.43 -0.75 4.49 4.29 2c91G1 SER 261 HB2 0.03 0.01 0.09 -0.04 3.95 4.03 2c91G1 SER 261 HB3 0.02 -0.08 0.15 -0.04 3.93 3.98 2c91G1 ALA 262 H 0.10 0.59 -0.15 -0.55 8.40 8.39 2c91G1 ALA 262 HA 0.20 0.06 0.39 -0.75 4.34 4.24 2c91G1 ALA 262 HB3 0.25 0.03 0.02 -0.04 1.41 1.67 2c91G1 ALA 263 H 0.20 0.67 -0.08 -0.55 8.40 8.64 2c91G1 ALA 263 HA -0.05 -0.02 0.51 -0.75 4.34 4.02 2c91G1 ALA 263 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 2c91G1 LEU 264 H 0.13 0.42 -0.21 -0.55 8.37 8.16 2c91G1 LEU 264 HA 0.14 0.03 0.62 -0.75 4.35 4.38 2c91G1 LEU 264 HB2 0.14 0.10 0.08 -0.04 1.64 1.92 2c91G1 LEU 264 HB3 0.26 0.04 -0.07 -0.04 1.64 1.83 2c91G1 LEU 264 HG 0.10 0.04 0.00 -0.04 1.64 1.74 2c91G1 LEU 264 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 2c91G1 LEU 264 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.89 2c91G1 ARG 265 H 0.19 0.52 -0.10 -0.55 8.46 8.52 2c91G1 ARG 265 HA 0.34 0.13 0.45 -0.75 4.34 4.51 2c91G1 ARG 265 HB2 0.23 -0.03 0.13 -0.04 1.90 2.19 2c91G1 ARG 265 HB3 0.27 0.04 -0.03 -0.04 1.80 2.04 2c91G1 ARG 265 HG2 0.15 0.18 -0.06 -0.04 1.67 1.90 2c91G1 ARG 265 HG3 0.14 -0.06 0.05 -0.04 1.67 1.76 2c91G1 ARG 265 HD2 0.05 -0.11 -0.01 -0.04 3.22 3.11 2c91G1 ARG 265 HD3 0.09 -0.11 -0.23 -0.04 3.22 2.92 2c91G1 TRP 266 H 0.26 0.57 -0.19 -0.55 7.97 8.06 2c91G1 TRP 266 HA 0.19 0.00 0.45 -0.75 4.62 4.51 2c91G1 TRP 266 HB2 -0.76 0.05 0.11 -0.04 3.23 2.59 2c91G1 TRP 266 HB3 -0.42 0.13 0.10 -0.04 3.23 2.99 2c91G1 TRP 266 HD1 -0.25 -0.02 0.01 -0.04 7.22 6.92 2c91G1 TRP 266 HE1 -0.03 0.05 -0.02 -0.04 10.20 10.15 2c91G1 TRP 266 HE3 -0.37 0.06 -0.26 -0.04 7.59 6.97 2c91G1 TRP 266 HZ2 -0.12 0.03 -0.04 -0.04 7.44 7.27 2c91G1 TRP 266 HZ3 -0.93 -0.04 -0.35 -0.04 7.13 5.77 2c91G1 TRP 266 HH2 -0.36 -0.05 -0.09 -0.04 7.19 6.65 2c91G1 MET 267 H 0.17 0.33 -0.28 -0.55 8.47 8.14 2c91G1 MET 267 HA -0.26 -0.09 0.38 -0.75 4.52 3.80 2c91G1 MET 267 HB2 -0.13 0.29 0.20 -0.04 2.15 2.47 2c91G1 MET 267 HB3 -0.33 -0.05 -0.02 -0.04 2.03 1.58 2c91G1 MET 267 HG2 0.08 0.19 0.19 -0.04 2.63 3.05 2c91G1 MET 267 HG3 -0.04 -0.08 0.09 -0.04 2.56 2.49 2c91G1 MET 267 HE3 -0.00 -0.03 -0.04 -0.04 2.10 1.98 2c91G1 TYR 268 H 0.07 0.43 -0.14 -0.55 8.29 8.10 2c91G1 TYR 268 HA -0.23 0.03 0.39 -0.75 4.56 3.99 2c91G1 TYR 268 HB2 -0.29 0.06 0.09 -0.04 3.06 2.88 2c91G1 TYR 268 HB3 -0.54 0.03 0.08 -0.04 2.98 2.51 2c91G1 TYR 268 HD2 -0.08 0.19 0.00 -0.04 7.15 7.22 2c91G1 TYR 268 HE2 -0.04 -0.00 -0.14 -0.04 6.85 6.63 2c91G1 HIS 269 H -0.17 0.27 -0.20 -0.55 8.41 7.76 2c91G1 HIS 269 HA -0.25 0.23 0.92 -0.75 4.63 4.77 2c91G1 HIS 269 HB2 -0.54 0.02 0.03 -0.04 3.26 2.73 2c91G1 HIS 269 HB3 -0.55 -0.09 0.07 -0.04 3.20 2.58 2c91G1 HIS 269 HD2 0.05 -0.01 -0.09 -0.04 6.97 6.88 2c91G1 HIS 269 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 2c91G1 HIS 270 H -0.52 0.57 0.14 -0.55 8.41 8.05 2c91G1 HIS 270 HA -0.27 0.21 0.95 -0.75 4.63 4.78 2c91G1 HIS 270 HB2 -1.01 -0.02 0.12 -0.04 3.26 2.31 2c91G1 HIS 270 HB3 -0.27 -0.07 0.14 -0.04 3.20 2.96 2c91G1 HIS 270 HD2 0.06 0.07 -0.18 -0.04 6.97 6.88 2c91G1 HIS 270 HE1 0.04 0.08 0.00 -0.04 7.75 7.83 2c91G1 SER 271 H -0.66 0.19 -0.00 -0.55 8.46 7.43 2c91G1 SER 271 HA -1.08 0.07 0.60 -0.75 4.49 3.33 2c91G1 SER 271 HB2 -0.53 -0.19 0.11 -0.04 3.95 3.30 2c91G1 SER 271 HB3 -1.46 0.02 -0.01 -0.04 3.93 2.44 2c91G1 GLN 272 H 0.08 0.05 0.09 -0.55 8.47 8.15 2c91G1 GLN 272 HA -0.09 0.26 0.65 -0.75 4.36 4.43 2c91G1 GLN 272 HB2 -0.06 -0.09 0.07 -0.04 2.15 2.03 2c91G1 GLN 272 HB3 -0.12 -0.00 0.10 -0.04 2.02 1.96 2c91G1 GLN 272 HG2 -0.05 0.08 -0.02 -0.04 2.40 2.38 2c91G1 GLN 272 HG3 -0.01 -0.00 -0.09 -0.04 2.39 2.25 2c91G1 GLN 272 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2c91G1 GLN 272 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2c91G1 LEU 273 H -0.04 0.01 -0.30 -0.55 8.37 7.50 2c91G1 LEU 273 HA 0.01 -0.01 0.49 -0.75 4.35 4.08 2c91G1 LEU 273 HB2 -0.10 0.17 -0.03 -0.04 1.64 1.64 2c91G1 LEU 273 HB3 -0.01 -0.00 -0.19 -0.04 1.64 1.40 2c91G1 LEU 273 HG 0.16 -0.10 -0.03 -0.04 1.64 1.63 2c91G1 LEU 273 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 2c91G1 LEU 273 HD23 0.32 -0.01 -0.10 -0.04 0.89 1.07 2c91G1 GLN 274 H 0.01 0.11 0.14 -0.55 8.47 8.18 2c91G1 GLN 274 HA -0.03 0.29 0.92 -0.75 4.36 4.78 2c91G1 GLN 274 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.26 2c91G1 GLN 274 HB3 -0.01 -0.11 0.04 -0.04 2.02 1.90 2c91G1 GLN 274 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.34 2c91G1 GLN 274 HG3 -0.04 0.14 -0.31 -0.04 2.39 2.14 2c91G1 GLN 274 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2c91G1 GLN 274 HE22 -0.04 0.07 -0.03 -0.04 7.69 7.64 2c91G1 GLY 275 H -0.02 0.45 0.05 -0.55 8.43 8.37 2c91G1 GLY 275 HA2 0.02 0.03 0.43 -0.51 4.01 3.98 2c91G1 GLY 275 HA3 0.01 0.42 -0.09 -0.51 4.01 3.84 2c91G1 THR 276 H 0.00 0.14 -0.16 -0.55 8.28 7.72 2c91G1 THR 276 HA 0.02 0.12 0.45 -0.75 4.39 4.22 2c91G1 THR 276 HB 0.01 0.01 0.00 -0.04 4.32 4.30 2c91G1 THR 276 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 2c91G1 ARG 277 H 0.02 0.19 -0.38 -0.55 8.46 7.74 2c91G1 ARG 277 HA 0.03 0.20 0.76 -0.75 4.34 4.57 2c91G1 ARG 277 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 2c91G1 ARG 277 HB3 0.04 0.04 0.12 -0.04 1.80 1.96 2c91G1 ARG 277 HG2 0.01 0.03 -0.07 -0.04 1.67 1.59 2c91G1 ARG 277 HG3 0.01 -0.06 0.02 -0.04 1.67 1.59 2c91G1 ARG 277 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.15 2c91G1 ARG 277 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2c91G1 GLY 278 H 0.05 0.46 -0.37 -0.55 8.43 8.02 2c91G1 GLY 278 HA2 0.08 0.07 0.31 -0.51 4.01 3.96 2c91G1 GLY 278 HA3 0.10 0.08 0.66 -0.51 4.01 4.35 2c91G1 ASP 279 H 0.09 0.27 -0.04 -0.55 8.40 8.17 2c91G1 ASP 279 HA 0.26 0.05 0.43 -0.75 4.63 4.61 2c91G1 ASP 279 HB2 0.07 -0.04 -0.13 -0.04 2.71 2.56 2c91G1 ASP 279 HB3 0.16 0.05 0.10 -0.04 2.70 2.97 2c91G1 ALA 280 H 0.15 0.55 0.44 -0.55 8.40 8.99 2c91G1 ALA 280 HA -0.09 0.22 0.86 -0.75 4.34 4.57 2c91G1 ALA 280 HB3 -0.55 0.00 -0.26 -0.04 1.41 0.56 2c91G1 VAL 281 H -0.14 0.83 0.26 -0.55 8.24 8.65 2c91G1 VAL 281 HA -0.07 0.06 1.00 -0.75 4.13 4.37 2c91G1 VAL 281 HB -0.13 0.06 0.13 -0.04 2.12 2.13 2c91G1 VAL 281 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.64 2c91G1 VAL 281 HG23 -0.68 0.03 -0.09 -0.04 0.95 0.16 2c91G1 ILE 282 H -0.00 0.71 0.23 -0.55 8.25 8.65 2c91G1 ILE 282 HA -0.04 0.23 0.87 -0.75 4.18 4.48 2c91G1 ILE 282 HB 0.05 -0.03 0.14 -0.04 1.89 2.02 2c91G1 ILE 282 HG12 -0.00 0.02 -0.26 -0.04 1.49 1.20 2c91G1 ILE 282 HG13 -0.00 -0.02 -0.29 -0.04 1.21 0.85 2c91G1 ILE 282 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.53 2c91G1 ILE 282 HD13 0.11 -0.02 -0.31 -0.04 0.88 0.61 2c91G1 LEU 283 H -0.01 0.61 0.28 -0.55 8.37 8.71 2c91G1 LEU 283 HA 0.03 0.01 0.55 -0.75 4.35 4.19 2c91G1 LEU 283 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 2c91G1 LEU 283 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 2c91G1 LEU 283 HG 0.08 0.11 0.04 -0.04 1.64 1.82 2c91G1 LEU 283 HD13 0.10 0.01 -0.11 -0.04 0.93 0.89 2c91G1 LEU 283 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 2c91G1 GLY 284 H 0.02 0.16 0.21 -0.55 8.43 8.27 2c91G1 GLY 284 HA2 -0.04 0.19 0.86 -0.51 4.01 4.50 2c91G1 GLY 284 HA3 -0.02 -0.07 0.29 -0.51 4.01 3.70 2c91G1 MET 285 H -0.05 0.34 0.17 -0.55 8.47 8.38 2c91G1 MET 285 HA -0.01 0.06 0.52 -0.75 4.52 4.34 2c91G1 MET 285 HB2 -0.00 -0.08 0.08 -0.04 2.15 2.11 2c91G1 MET 285 HB3 -0.00 0.18 -0.38 -0.04 2.03 1.78 2c91G1 MET 285 HG2 -0.03 -0.09 -0.50 -0.04 2.63 1.97 2c91G1 MET 285 HG3 -0.01 0.09 -0.20 -0.04 2.56 2.40 2c91G1 MET 285 HE3 -0.06 0.01 -0.12 -0.04 2.10 1.89 2c91G1 SER 286 H -0.01 0.14 0.14 -0.55 8.46 8.18 2c91G1 SER 286 HA -0.04 0.16 0.68 -0.75 4.49 4.54 2c91G1 SER 286 HB2 -0.02 0.02 0.16 -0.04 3.95 4.06 2c91G1 SER 286 HB3 -0.03 -0.02 -0.03 -0.04 3.93 3.82 2c91G1 SER 287 H -0.01 0.14 0.11 -0.55 8.46 8.16 2c91G1 SER 287 HA -0.00 0.22 0.55 -0.75 4.49 4.51 2c91G1 SER 287 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 2c91G1 SER 287 HB3 0.00 0.19 -0.17 -0.04 3.93 3.91 2c91G1 LEU 288 H 0.00 0.23 0.12 -0.55 8.37 8.18 2c91G1 LEU 288 HA 0.01 0.15 0.50 -0.75 4.35 4.26 2c91G1 LEU 288 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 2c91G1 LEU 288 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 2c91G1 LEU 288 HG 0.02 -0.00 -0.26 -0.04 1.64 1.36 2c91G1 LEU 288 HD13 0.03 0.01 -0.11 -0.04 0.93 0.81 2c91G1 LEU 288 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2c91G1 GLU 289 H 0.01 0.08 -0.09 -0.55 8.60 8.05 2c91G1 GLU 289 HA 0.01 0.16 0.32 -0.75 4.29 4.03 2c91G1 GLU 289 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 2c91G1 GLU 289 HB3 0.01 -0.08 0.09 -0.04 1.99 1.96 2c91G1 GLU 289 HG2 0.01 0.00 -0.22 -0.04 2.34 2.08 2c91G1 GLU 289 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 2c91G1 GLN 290 H 0.01 -0.01 -0.25 -0.55 8.47 7.68 2c91G1 GLN 290 HA 0.01 0.11 0.45 -0.75 4.36 4.18 2c91G1 GLN 290 HB2 0.01 -0.05 0.14 -0.04 2.15 2.21 2c91G1 GLN 290 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 2c91G1 GLN 290 HG2 0.01 0.10 0.03 -0.04 2.40 2.50 2c91G1 GLN 290 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2c91G1 GLN 290 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2c91G1 GLN 290 HE22 0.01 0.09 -0.02 -0.04 7.69 7.74 2c91G1 LEU 291 H 0.02 0.30 -0.27 -0.55 8.37 7.87 2c91G1 LEU 291 HA 0.03 0.06 0.42 -0.75 4.35 4.10 2c91G1 LEU 291 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 2c91G1 LEU 291 HB3 0.03 0.09 0.16 -0.04 1.64 1.88 2c91G1 LEU 291 HG 0.07 0.06 -0.32 -0.04 1.64 1.41 2c91G1 LEU 291 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 2c91G1 LEU 291 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 2c91G1 GLU 292 H 0.03 0.48 -0.12 -0.55 8.60 8.43 2c91G1 GLU 292 HA 0.04 0.09 0.33 -0.75 4.29 4.01 2c91G1 GLU 292 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 2c91G1 GLU 292 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 2c91G1 GLU 292 HG2 0.03 0.11 0.06 -0.04 2.34 2.49 2c91G1 GLU 292 HG3 0.02 -0.09 -0.06 -0.04 2.34 2.16 2c91G1 GLN 293 H 0.02 0.46 -0.10 -0.55 8.47 8.30 2c91G1 GLN 293 HA 0.02 0.04 0.49 -0.75 4.36 4.15 2c91G1 GLN 293 HB2 0.02 0.16 0.24 -0.04 2.15 2.52 2c91G1 GLN 293 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2c91G1 GLN 293 HG2 0.01 -0.05 0.00 -0.04 2.40 2.33 2c91G1 GLN 293 HG3 0.01 0.02 0.07 -0.04 2.39 2.45 2c91G1 GLN 293 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.82 2c91G1 GLN 293 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 2c91G1 ASN 294 H 0.03 0.45 -0.22 -0.55 8.53 8.24 2c91G1 ASN 294 HA 0.05 -0.03 0.39 -0.75 4.76 4.41 2c91G1 ASN 294 HB2 0.05 0.10 0.17 -0.04 2.88 3.16 2c91G1 ASN 294 HB3 0.06 -0.04 0.01 -0.04 2.79 2.78 2c91G1 ASN 294 HD21 0.03 -0.13 0.02 -0.04 7.03 6.91 2c91G1 ASN 294 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 2c91G1 LEU 295 H 0.05 0.82 -0.01 -0.55 8.37 8.69 2c91G1 LEU 295 HA 0.06 0.02 0.43 -0.75 4.35 4.11 2c91G1 LEU 295 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 2c91G1 LEU 295 HB3 0.07 0.04 -0.03 -0.04 1.64 1.68 2c91G1 LEU 295 HG 0.12 -0.02 0.03 -0.04 1.64 1.72 2c91G1 LEU 295 HD13 0.13 -0.02 -0.23 -0.04 0.93 0.78 2c91G1 LEU 295 HD23 0.24 0.00 -0.02 -0.04 0.89 1.08 2c91G1 ALA 296 H 0.02 0.44 -0.27 -0.55 8.40 8.05 2c91G1 ALA 296 HA -0.00 0.07 0.43 -0.75 4.34 4.08 2c91G1 ALA 296 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2c91G1 ALA 297 H 0.01 0.41 -0.12 -0.55 8.40 8.16 2c91G1 ALA 297 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 2c91G1 ALA 297 HB3 0.05 0.00 0.14 -0.04 1.41 1.56 2c91G1 THR 298 H -0.05 0.39 -0.30 -0.55 8.28 7.77 2c91G1 THR 298 HA -0.51 -0.02 0.26 -0.75 4.39 3.37 2c91G1 THR 298 HB -0.83 -0.01 0.08 -0.04 4.32 3.52 2c91G1 THR 298 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 2c91G1 GLU 299 H -0.06 0.33 -0.54 -0.55 8.60 7.78 2c91G1 GLU 299 HA -0.06 0.16 0.86 -0.75 4.29 4.50 2c91G1 GLU 299 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 2c91G1 GLU 299 HB3 -0.03 -0.10 0.09 -0.04 1.99 1.91 2c91G1 GLU 299 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 2c91G1 GLU 299 HG3 -0.05 0.03 -0.16 -0.04 2.34 2.12 2c91G1 GLU 300 H -0.01 0.25 -0.11 -0.55 8.60 8.19 2c91G1 GLU 300 HA -0.01 -0.02 0.57 -0.75 4.29 4.08 2c91G1 GLU 300 HB2 0.02 0.20 0.18 -0.04 2.09 2.46 2c91G1 GLU 300 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 2c91G1 GLU 300 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.28 2c91G1 GLU 300 HG3 -0.01 0.10 -0.02 -0.04 2.34 2.38 2c91G1 GLY 301 H -0.04 -0.01 0.12 -0.55 8.43 7.94 2c91G1 GLY 301 HA2 -0.27 0.22 0.60 -0.51 4.01 4.05 2c91G1 GLY 301 HA3 -0.14 -0.03 0.37 -0.51 4.01 3.70 2c91G1 PRO 302 HA -0.14 0.06 0.48 -0.51 4.44 4.33 2c91G1 PRO 302 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 2c91G1 PRO 302 HB3 -0.04 0.05 0.11 -0.04 2.02 2.11 2c91G1 PRO 302 HG2 -0.07 -0.00 0.07 -0.04 2.03 1.99 2c91G1 PRO 302 HG3 -0.19 0.11 0.09 -0.04 2.03 2.00 2c91G1 PRO 302 HD2 -0.15 0.04 0.19 -0.04 3.68 3.73 2c91G1 PRO 302 HD3 -0.39 0.19 0.18 -0.04 3.65 3.58 2c91G1 LEU 303 H 0.71 0.11 0.08 -0.55 8.37 8.72 2c91G1 LEU 303 HA 0.23 0.19 0.85 -0.75 4.35 4.87 2c91G1 LEU 303 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.53 2c91G1 LEU 303 HB3 0.22 -0.09 0.07 -0.04 1.64 1.80 2c91G1 LEU 303 HG 0.29 0.06 -0.11 -0.04 1.64 1.84 2c91G1 LEU 303 HD13 0.36 0.03 -0.06 -0.04 0.93 1.22 2c91G1 LEU 303 HD23 0.19 0.02 -0.05 -0.04 0.89 1.01 2c91G1 GLU 304 H 0.22 0.12 0.11 -0.55 8.60 8.50 2c91G1 GLU 304 HA 0.04 0.22 0.50 -0.75 4.29 4.30 2c91G1 GLU 304 HB2 -0.18 -0.08 0.12 -0.04 2.09 1.91 2c91G1 GLU 304 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.94 2c91G1 GLU 304 HG2 0.12 0.02 0.02 -0.04 2.34 2.46 2c91G1 GLU 304 HG3 -0.38 0.07 0.03 -0.04 2.34 2.02 2c91G1 PRO 305 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2c91G1 PRO 305 HB2 0.00 -0.02 0.10 -0.04 2.28 2.33 2c91G1 PRO 305 HB3 0.02 0.06 0.08 -0.04 2.02 2.15 2c91G1 PRO 305 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2c91G1 PRO 305 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 2c91G1 PRO 305 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 2c91G1 PRO 305 HD3 0.03 0.25 0.25 -0.04 3.65 4.13 2c91G1 ALA 306 H -0.03 0.15 -0.23 -0.55 8.40 7.75 2c91G1 ALA 306 HA -0.01 0.06 0.36 -0.75 4.34 4.00 2c91G1 ALA 306 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 2c91G1 VAL 307 H -0.01 0.34 -0.32 -0.55 8.24 7.70 2c91G1 VAL 307 HA -0.02 0.06 0.53 -0.75 4.13 3.94 2c91G1 VAL 307 HB 0.12 0.09 0.08 -0.04 2.12 2.36 2c91G1 VAL 307 HG13 0.14 0.01 -0.08 -0.04 0.97 1.00 2c91G1 VAL 307 HG23 0.06 -0.01 -0.12 -0.04 0.95 0.84 2c91G1 VAL 308 H 0.04 0.46 -0.09 -0.55 8.24 8.10 2c91G1 VAL 308 HA 0.28 0.03 0.43 -0.75 4.13 4.12 2c91G1 VAL 308 HB 0.03 0.10 0.12 -0.04 2.12 2.32 2c91G1 VAL 308 HG13 0.14 0.00 -0.06 -0.04 0.97 1.01 2c91G1 VAL 308 HG23 -0.45 0.03 -0.12 -0.04 0.95 0.37 2c91G1 GLU 309 H 0.06 0.63 -0.14 -0.55 8.60 8.60 2c91G1 GLU 309 HA 0.10 0.03 0.40 -0.75 4.29 4.07 2c91G1 GLU 309 HB2 0.03 0.02 -0.00 -0.04 2.09 2.09 2c91G1 GLU 309 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 2c91G1 GLU 309 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 2c91G1 GLU 309 HG3 0.03 0.14 0.20 -0.04 2.34 2.66 2c91G1 ALA 310 H 0.01 0.41 -0.24 -0.55 8.40 8.03 2c91G1 ALA 310 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 2c91G1 ALA 310 HB3 -0.12 0.04 0.08 -0.04 1.41 1.37 2c91G1 PHE 311 H 0.08 0.59 -0.16 -0.55 8.34 8.30 2c91G1 PHE 311 HA -0.09 -0.04 0.53 -0.75 4.62 4.27 2c91G1 PHE 311 HB2 0.03 0.19 0.21 -0.04 3.15 3.53 2c91G1 PHE 311 HB3 -0.39 0.00 0.02 -0.04 3.06 2.65 2c91G1 PHE 311 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.08 2c91G1 PHE 311 HE2 -0.02 -0.04 -0.10 -0.04 7.38 7.19 2c91G1 PHE 311 HZ 0.01 -0.04 -0.24 -0.04 7.32 7.01 2c91G1 ASP 312 H 0.19 0.49 -0.14 -0.55 8.40 8.39 2c91G1 ASP 312 HA 0.24 0.03 0.56 -0.75 4.63 4.71 2c91G1 ASP 312 HB2 0.14 0.14 0.21 -0.04 2.71 3.16 2c91G1 ASP 312 HB3 0.17 -0.07 0.02 -0.04 2.70 2.79 2c91G1 GLN 313 H 0.07 0.62 -0.01 -0.55 8.47 8.60 2c91G1 GLN 313 HA 0.04 0.00 0.49 -0.75 4.36 4.14 2c91G1 GLN 313 HB2 0.00 0.14 0.18 -0.04 2.15 2.43 2c91G1 GLN 313 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.91 2c91G1 GLN 313 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 2c91G1 GLN 313 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 2c91G1 GLN 313 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 2c91G1 GLN 313 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 2c91G1 ALA 314 H 0.04 0.54 -0.26 -0.55 8.40 8.17 2c91G1 ALA 314 HA 0.01 -0.04 0.45 -0.75 4.34 4.01 2c91G1 ALA 314 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2c91G1 TRP 315 H 0.23 0.65 -0.03 -0.55 7.97 8.27 2c91G1 TRP 315 HA -0.07 -0.04 0.51 -0.75 4.62 4.27 2c91G1 TRP 315 HB2 -0.10 0.19 0.22 -0.04 3.23 3.50 2c91G1 TRP 315 HB3 -0.01 0.15 0.25 -0.04 3.23 3.57 2c91G1 TRP 315 HD1 0.05 0.06 -0.02 -0.04 7.22 7.28 2c91G1 TRP 315 HE1 0.06 0.01 -0.06 -0.04 10.20 10.17 2c91G1 TRP 315 HE3 -0.07 0.12 -0.17 -0.04 7.59 7.43 2c91G1 TRP 315 HZ2 0.06 0.05 -0.09 -0.04 7.44 7.42 2c91G1 TRP 315 HZ3 -0.01 0.16 -0.02 -0.04 7.13 7.22 2c91G1 TRP 315 HH2 0.06 0.03 0.01 -0.04 7.19 7.24 2c91G1 ASN 316 H 0.04 0.62 -0.16 -0.55 8.53 8.48 2c91G1 ASN 316 HA -0.46 -0.05 0.37 -0.75 4.76 3.86 2c91G1 ASN 316 HB2 -0.04 0.18 0.19 -0.04 2.88 3.17 2c91G1 ASN 316 HB3 -0.10 -0.07 0.05 -0.04 2.79 2.64 2c91G1 ASN 316 HD21 0.07 -0.04 -0.04 -0.04 7.03 6.97 2c91G1 ASN 316 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 2c91G1 MET 317 H -0.10 0.43 -0.35 -0.55 8.47 7.91 2c91G1 MET 317 HA -0.15 0.05 0.61 -0.75 4.52 4.27 2c91G1 MET 317 HB2 -0.05 0.18 0.13 -0.04 2.15 2.38 2c91G1 MET 317 HB3 -0.09 -0.12 0.05 -0.04 2.03 1.84 2c91G1 MET 317 HG2 -0.08 -0.07 0.03 -0.04 2.63 2.47 2c91G1 MET 317 HG3 -0.05 0.32 0.09 -0.04 2.56 2.88 2c91G1 MET 317 HE3 0.02 0.02 -0.01 -0.04 2.10 2.09 2c91G1 VAL 318 H -0.22 0.46 -0.09 -0.55 8.24 7.84 2c91G1 VAL 318 HA -0.20 0.08 0.83 -0.75 4.13 4.09 2c91G1 VAL 318 HB -0.18 -0.04 0.04 -0.04 2.12 1.90 2c91G1 VAL 318 HG13 -0.08 -0.03 -0.21 -0.04 0.97 0.61 2c91G1 VAL 318 HG23 -0.04 0.04 0.07 -0.04 0.95 0.98 2c91G1 ALA 319 H -0.65 0.47 -0.02 -0.55 8.40 7.65 2c91G1 ALA 319 HA -1.16 -0.03 0.29 -0.75 4.34 2.69 2c91G1 ALA 319 HB3 -1.18 0.03 0.04 -0.04 1.41 0.26 2c91G1 HIS 320 H -0.06 0.17 -0.31 -0.55 8.41 7.67 2c91G1 HIS 320 HA -0.09 0.06 0.46 -0.75 4.63 4.31 2c91G1 HIS 320 HB2 -0.06 -0.01 0.11 -0.04 3.26 3.26 2c91G1 HIS 320 HB3 -0.13 0.00 0.07 -0.04 3.20 3.11 2c91G1 HIS 320 HD2 -0.01 -0.03 -0.13 -0.04 6.97 6.77 2c91G1 HIS 320 HE1 -0.37 0.14 0.09 -0.04 7.75 7.57 2c91G1 GLU 321 H -0.50 0.53 -0.33 -0.55 8.60 7.76 2c91G1 GLU 321 HA -0.11 0.16 0.77 -0.75 4.29 4.36 2c91G1 GLU 321 HB2 -0.10 -0.01 0.15 -0.04 2.09 2.09 2c91G1 GLU 321 HB3 -0.29 -0.04 -0.07 -0.04 1.99 1.54 2c91G1 GLU 321 HG2 -0.62 0.04 0.04 -0.04 2.34 1.76 2c91G1 GLU 321 HG3 -0.16 0.04 0.00 -0.04 2.34 2.18 2c91G1 CYS 322 H -0.06 0.33 -0.16 -0.55 8.50 8.06 2c91G1 CYS 322 HA 0.08 0.09 0.43 -0.75 4.58 4.43 2c91G1 CYS 322 HB2 0.23 0.01 0.17 -0.04 2.97 3.34 2c91G1 CYS 322 HB3 0.20 -0.04 0.11 -0.04 2.97 3.21 2c91G1 PRO 323 HA -0.05 0.09 0.65 -0.51 4.44 4.62 2c91G1 PRO 323 HB2 -0.13 -0.02 -0.01 -0.04 2.28 2.08 2c91G1 PRO 323 HB3 -0.13 0.18 0.21 -0.04 2.02 2.24 2c91G1 PRO 323 HG2 0.03 -0.13 -0.00 -0.04 2.03 1.89 2c91G1 PRO 323 HG3 -0.24 0.03 0.05 -0.04 2.03 1.82 2c91G1 PRO 323 HD2 0.16 -0.07 0.28 -0.04 3.68 4.01 2c91G1 PRO 323 HD3 0.05 0.39 0.31 -0.04 3.65 4.37 2c91G1 ASN 324 H -0.16 0.14 0.16 -0.55 8.53 8.13 2c91G1 ASN 324 HA -0.29 0.01 0.43 -0.75 4.76 4.15 2c91G1 ASN 324 HB2 -0.47 0.06 0.20 -0.04 2.88 2.63 2c91G1 ASN 324 HB3 -1.64 -0.09 0.10 -0.04 2.79 1.11 2c91G1 ASN 324 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 2c91G1 ASN 324 HD22 -0.31 0.02 0.05 -0.04 7.74 7.45 2c91G1 TYR 325 H -0.02 0.10 0.19 -0.55 8.29 8.02 2c91G1 TYR 325 HA 0.07 0.12 0.59 -0.75 4.56 4.58 2c91G1 TYR 325 HB2 0.19 -0.07 0.18 -0.04 3.06 3.32 2c91G1 TYR 325 HB3 0.11 0.03 0.15 -0.04 2.98 3.23 2c91G1 TYR 325 HD2 0.28 0.01 -0.21 -0.04 7.15 7.20 2c91G1 TYR 325 HE2 0.18 0.12 -0.00 -0.04 6.85 7.11 2c91G1 PHE 326 H -0.95 0.01 -0.31 -0.55 8.34 6.54 2c91G1 PHE 326 HA 0.05 0.25 0.53 -0.75 4.62 4.70 2c91G1 PHE 326 HB2 -0.15 0.03 -0.13 -0.04 3.15 2.86 2c91G1 PHE 326 HB3 -0.42 -0.05 -0.39 -0.04 3.06 2.16 2c91G1 PHE 326 HD2 -0.98 0.01 -0.14 -0.04 7.28 6.13 2c91G1 PHE 326 HE2 -0.09 0.04 0.00 -0.04 7.38 7.29 2c91G1 PHE 326 HZ -0.00 0.08 0.01 -0.04 7.32 7.36 2c91G1 ARG 327 H 0.12 0.64 0.22 -0.55 8.46 8.89 2c91G1 ARG 327 HA 0.07 0.27 0.87 -0.75 4.34 4.80 2c91G1 ARG 327 HB2 0.09 0.01 0.10 -0.04 1.90 2.06 2c91G1 ARG 327 HB3 0.11 -0.02 0.05 -0.04 1.80 1.90 2c91G1 ARG 327 HG2 0.06 0.10 -0.26 -0.04 1.67 1.53 2c91G1 ARG 327 HG3 0.12 -0.01 -0.33 -0.04 1.67 1.41 2c91G1 ARG 327 HD2 0.25 -0.02 -0.01 -0.04 3.22 3.40 2c91G1 ARG 327 HD3 0.21 -0.04 -0.05 -0.04 3.22 3.31