============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 14 0.900 78.815 5.211 63.016 -99.200 -91.000 TRP 19 1.040 89.852 3.989 63.406 -99.200 -91.000 TRP6 19 1.020 90.533 3.804 61.139 -99.200 -91.000 PHE 22 1.000 92.364 -0.811 58.467 -99.200 -91.000 PHE 26 1.000 96.090 -3.255 57.311 -99.200 -91.000 HIS 36 0.900 91.435 16.168 41.058 -99.200 -91.000 PHE 39 1.000 94.777 12.431 46.907 -99.200 -91.000 TYR 48 0.840 99.411 11.551 51.068 -99.200 -91.000 PHE 51 1.000 99.101 5.654 48.925 -99.200 -91.000 TYR 66 0.840 84.559 12.174 45.290 -99.200 -91.000 TRP 68 1.040 89.964 9.311 43.997 -99.200 -91.000 TRP6 68 1.020 91.850 8.065 44.633 -99.200 -91.000 HIS 75 0.900 100.344 12.433 38.338 -99.200 -91.000 PHE 83 1.000 89.814 4.074 46.693 -99.200 -91.000 PHE 90 1.000 82.102 1.793 40.835 -99.200 -91.000 TRP 92 1.040 83.212 8.441 44.121 -99.200 -91.000 TRP6 92 1.020 85.137 7.196 44.724 -99.200 -91.000 PHE 105 1.000 86.190 0.629 44.163 -99.200 -91.000 TYR 122 0.840 58.833 9.059 53.996 -99.200 -91.000 PHE 128 1.000 50.009 3.650 45.068 -99.200 -91.000 TYR 133 0.840 47.751 19.144 49.433 -99.200 -91.000 PHE 146 1.000 43.860 18.633 60.885 -99.200 -91.000 HIS 150 0.900 40.152 14.709 56.927 -99.200 -91.000 HIS 158 0.900 43.020 5.297 44.215 -99.200 -91.000 HIS 163 0.900 45.853 0.918 43.311 -99.200 -91.000 HIS 183 0.900 55.901 -11.551 49.979 -99.200 -91.000 TYR 191 0.840 61.463 -8.812 36.550 -99.200 -91.000 TYR 192 0.840 64.032 -3.356 30.754 -99.200 -91.000 TYR 229 0.840 74.069 8.812 36.320 -99.200 -91.000 HIS 234 0.900 72.189 12.016 31.418 -99.200 -91.000 HIS 235 0.900 68.051 13.522 30.668 -99.200 -91.000 PHE 241 1.000 58.854 4.864 32.222 -99.200 -91.000 PHE 242 1.000 58.142 11.070 33.321 -99.200 -91.000 HIS 282 0.900 66.093 15.630 44.927 -99.200 -91.000 PHE 284 1.000 69.884 19.640 36.307 -99.200 -91.000 HIS 297 0.900 48.535 16.367 44.080 -99.200 -91.000 HIS 303 0.900 71.678 10.525 47.375 -99.200 -91.000 PHE 312 1.000 75.852 6.504 58.026 -99.200 -91.000 HIS 313 0.900 77.298 0.343 64.035 -99.200 -91.000 PHE 315 1.000 78.092 2.720 53.449 -99.200 -91.000 PHE 326 1.000 93.424 -7.974 47.177 -99.200 -91.000 PHE 341 1.000 93.918 -6.417 39.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w2lC1 PRO 2 HA -0.01 -0.03 0.11 -0.51 4.44 4.00 2w2lC1 PRO 2 HB2 -0.03 -0.02 0.00 -0.04 2.28 2.19 2w2lC1 PRO 2 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 2w2lC1 PRO 2 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.97 2w2lC1 PRO 2 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 2w2lC1 PRO 2 HD2 -0.01 -0.03 0.02 -0.04 3.68 3.63 2w2lC1 PRO 2 HD3 -0.00 -0.00 0.02 -0.04 3.65 3.63 2w2lC1 ARG 3 H -0.02 0.17 0.04 -0.55 8.46 8.10 2w2lC1 ARG 3 HA -0.12 0.38 0.73 -0.75 4.34 4.57 2w2lC1 ARG 3 HB2 -0.03 -0.10 0.16 -0.04 1.90 1.89 2w2lC1 ARG 3 HB3 -0.02 -0.12 0.05 -0.04 1.80 1.66 2w2lC1 ARG 3 HG2 -0.14 0.22 -0.30 -0.04 1.67 1.41 2w2lC1 ARG 3 HG3 -0.09 -0.05 -0.02 -0.04 1.67 1.46 2w2lC1 ARG 3 HD2 -0.06 -0.07 -0.04 -0.04 3.22 3.02 2w2lC1 ARG 3 HD3 -0.04 -0.11 -0.04 -0.04 3.22 2.99 2w2lC1 PRO 4 HA 0.10 0.04 0.33 -0.51 4.44 4.40 2w2lC1 PRO 4 HB2 0.29 -0.01 -0.10 -0.04 2.28 2.42 2w2lC1 PRO 4 HB3 0.14 0.02 0.07 -0.04 2.02 2.22 2w2lC1 PRO 4 HG2 0.36 -0.00 -0.06 -0.04 2.03 2.29 2w2lC1 PRO 4 HG3 0.09 0.08 -0.02 -0.04 2.03 2.14 2w2lC1 PRO 4 HD2 -0.20 0.26 0.15 -0.04 3.68 3.86 2w2lC1 PRO 4 HD3 -0.06 0.25 -0.12 -0.04 3.65 3.69 2w2lC1 ARG 5 H 0.13 0.07 0.26 -0.55 8.46 8.36 2w2lC1 ARG 5 HA 0.09 0.29 0.95 -0.75 4.34 4.92 2w2lC1 ARG 5 HB2 0.13 -0.09 0.03 -0.04 1.90 1.93 2w2lC1 ARG 5 HB3 0.08 0.16 0.13 -0.04 1.80 2.13 2w2lC1 ARG 5 HG2 0.09 -0.00 0.07 -0.04 1.67 1.78 2w2lC1 ARG 5 HG3 0.12 -0.02 0.16 -0.04 1.67 1.89 2w2lC1 ARG 5 HD2 0.07 -0.00 0.03 -0.04 3.22 3.28 2w2lC1 ARG 5 HD3 0.07 -0.05 0.05 -0.04 3.22 3.24 2w2lC1 VAL 6 H 0.03 0.20 -0.13 -0.55 8.24 7.79 2w2lC1 VAL 6 HA -0.02 0.06 0.06 -0.75 4.13 3.48 2w2lC1 VAL 6 HB -0.02 0.07 -0.19 -0.04 2.12 1.94 2w2lC1 VAL 6 HG13 0.12 -0.03 -0.33 -0.04 0.97 0.69 2w2lC1 VAL 6 HG23 -0.48 0.01 -0.44 -0.04 0.95 0.01 2w2lC1 LEU 7 H -0.26 0.57 0.36 -0.55 8.37 8.50 2w2lC1 LEU 7 HA -0.36 0.28 0.87 -0.75 4.35 4.39 2w2lC1 LEU 7 HB2 -1.54 0.05 0.14 -0.04 1.64 0.25 2w2lC1 LEU 7 HB3 -0.61 -0.04 0.21 -0.04 1.64 1.16 2w2lC1 LEU 7 HG -0.39 -0.05 -0.24 -0.04 1.64 0.92 2w2lC1 LEU 7 HD13 -1.06 0.05 -0.08 -0.04 0.93 -0.20 2w2lC1 LEU 7 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.51 2w2lC1 LEU 8 H -0.16 0.79 0.31 -0.55 8.37 8.76 2w2lC1 LEU 8 HA -0.03 0.14 0.72 -0.75 4.35 4.42 2w2lC1 LEU 8 HB2 0.14 0.01 -0.12 -0.04 1.64 1.63 2w2lC1 LEU 8 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 2w2lC1 LEU 8 HG -0.02 0.10 -0.42 -0.04 1.64 1.26 2w2lC1 LEU 8 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 2w2lC1 LEU 8 HD23 0.19 -0.04 -0.16 -0.04 0.89 0.83 2w2lC1 LEU 9 H -0.10 0.87 0.28 -0.55 8.37 8.87 2w2lC1 LEU 9 HA -0.14 0.04 0.78 -0.75 4.35 4.28 2w2lC1 LEU 9 HB2 -0.09 0.03 0.17 -0.04 1.64 1.71 2w2lC1 LEU 9 HB3 -0.10 -0.13 0.01 -0.04 1.64 1.37 2w2lC1 LEU 9 HG -0.14 0.10 -0.15 -0.04 1.64 1.41 2w2lC1 LEU 9 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.83 2w2lC1 LEU 9 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2w2lC1 GLY 10 H -0.11 0.14 0.19 -0.55 8.43 8.11 2w2lC1 GLY 10 HA2 -0.09 0.01 0.36 -0.51 4.01 3.77 2w2lC1 GLY 10 HA3 -0.12 -0.11 0.61 -0.51 4.01 3.88 2w2lC1 ASP 11 H -0.13 -0.01 0.19 -0.55 8.40 7.90 2w2lC1 ASP 11 HA -0.10 0.10 0.03 -0.75 4.63 3.91 2w2lC1 ASP 11 HB2 -0.16 -0.11 0.12 -0.04 2.71 2.52 2w2lC1 ASP 11 HB3 -0.16 0.16 -0.01 -0.04 2.70 2.64 2w2lC1 PRO 12 HA -0.57 0.11 0.48 -0.51 4.44 3.95 2w2lC1 PRO 12 HB2 -0.18 -0.02 0.10 -0.04 2.28 2.14 2w2lC1 PRO 12 HB3 0.29 0.08 0.09 -0.04 2.02 2.44 2w2lC1 PRO 12 HG2 -0.08 0.05 -0.08 -0.04 2.03 1.88 2w2lC1 PRO 12 HG3 0.07 0.08 0.02 -0.04 2.03 2.15 2w2lC1 PRO 12 HD2 -0.09 0.03 0.12 -0.04 3.68 3.69 2w2lC1 PRO 12 HD3 -0.02 0.18 0.08 -0.04 3.65 3.84 2w2lC1 ALA 13 H -1.97 0.16 0.08 -0.55 8.40 6.12 2w2lC1 ALA 13 HA -0.57 0.05 0.36 -0.75 4.34 3.42 2w2lC1 ALA 13 HB3 -0.83 -0.02 0.00 -0.04 1.41 0.52 2w2lC1 ARG 14 H -0.29 0.06 0.15 -0.55 8.46 7.83 2w2lC1 ARG 14 HA -0.28 0.26 0.74 -0.75 4.34 4.31 2w2lC1 ARG 14 HB2 -0.61 -0.06 0.02 -0.04 1.90 1.20 2w2lC1 ARG 14 HB3 -0.50 0.03 0.07 -0.04 1.80 1.35 2w2lC1 ARG 14 HG2 -0.23 0.09 -0.18 -0.04 1.67 1.31 2w2lC1 ARG 14 HG3 -0.25 0.04 -0.08 -0.04 1.67 1.34 2w2lC1 ARG 14 HD2 -0.18 -0.06 -0.04 -0.04 3.22 2.91 2w2lC1 ARG 14 HD3 -0.16 0.03 -0.04 -0.04 3.22 3.01 2w2lC1 HIS 15 H -0.16 -0.10 -0.01 -0.55 8.41 7.60 2w2lC1 HIS 15 HA -0.10 0.35 1.09 -0.75 4.63 5.21 2w2lC1 HIS 15 HB2 -0.33 -0.03 0.02 -0.04 3.26 2.89 2w2lC1 HIS 15 HB3 -0.71 0.04 0.01 -0.04 3.20 2.50 2w2lC1 HIS 15 HD2 -0.04 0.00 -0.08 -0.04 6.97 6.81 2w2lC1 HIS 15 HE1 0.20 0.02 -0.03 -0.04 7.75 7.89 2w2lC1 LEU 16 H -0.07 0.04 0.02 -0.55 8.37 7.81 2w2lC1 LEU 16 HA -0.03 0.20 0.65 -0.75 4.35 4.42 2w2lC1 LEU 16 HB2 0.00 0.01 0.14 -0.04 1.64 1.75 2w2lC1 LEU 16 HB3 0.05 -0.04 0.12 -0.04 1.64 1.73 2w2lC1 LEU 16 HG -0.06 0.01 0.06 -0.04 1.64 1.61 2w2lC1 LEU 16 HD13 0.05 0.03 -0.02 -0.04 0.93 0.94 2w2lC1 LEU 16 HD23 -0.17 -0.02 -0.18 -0.04 0.89 0.48 2w2lC1 ASP 17 H 0.02 0.51 -0.22 -0.55 8.40 8.16 2w2lC1 ASP 17 HA 0.13 0.08 0.19 -0.75 4.63 4.28 2w2lC1 ASP 17 HB2 0.05 0.00 0.10 -0.04 2.71 2.82 2w2lC1 ASP 17 HB3 0.07 0.06 -0.06 -0.04 2.70 2.74 2w2lC1 ASP 18 H 0.07 0.12 -0.07 -0.55 8.40 7.97 2w2lC1 ASP 18 HA 0.07 0.13 0.38 -0.75 4.63 4.46 2w2lC1 ASP 18 HB2 0.06 -0.07 0.10 -0.04 2.71 2.76 2w2lC1 ASP 18 HB3 0.06 0.08 -0.03 -0.04 2.70 2.77 2w2lC1 LEU 19 H 0.10 0.04 -0.16 -0.55 8.37 7.81 2w2lC1 LEU 19 HA 0.13 0.07 0.39 -0.75 4.35 4.19 2w2lC1 LEU 19 HB2 0.10 -0.05 0.09 -0.04 1.64 1.74 2w2lC1 LEU 19 HB3 0.14 0.05 0.05 -0.04 1.64 1.84 2w2lC1 LEU 19 HG 0.19 0.01 -0.03 -0.04 1.64 1.77 2w2lC1 LEU 19 HD13 0.11 0.01 0.00 -0.04 0.93 1.01 2w2lC1 LEU 19 HD23 0.10 0.00 -0.02 -0.04 0.89 0.94 2w2lC1 TRP 20 H 0.31 0.62 -0.21 -0.55 7.97 8.14 2w2lC1 TRP 20 HA 0.05 -0.00 0.34 -0.75 4.62 4.25 2w2lC1 TRP 20 HB2 -0.02 -0.10 0.04 -0.04 3.23 3.11 2w2lC1 TRP 20 HB3 0.01 0.16 0.10 -0.04 3.23 3.46 2w2lC1 TRP 20 HD1 0.00 0.08 -0.05 -0.04 7.22 7.21 2w2lC1 TRP 20 HE1 -0.00 0.08 0.01 -0.04 10.20 10.25 2w2lC1 TRP 20 HE3 -0.19 0.00 0.03 -0.04 7.59 7.38 2w2lC1 TRP 20 HZ2 -0.00 0.07 -0.00 -0.04 7.44 7.46 2w2lC1 TRP 20 HZ3 -0.52 0.03 -0.08 -0.04 7.13 6.53 2w2lC1 TRP 20 HH2 -0.03 0.06 -0.08 -0.04 7.19 7.10 2w2lC1 SER 21 H 0.17 0.43 -0.21 -0.55 8.46 8.30 2w2lC1 SER 21 HA -0.14 0.03 0.37 -0.75 4.49 4.00 2w2lC1 SER 21 HB2 0.06 0.16 0.25 -0.04 3.95 4.38 2w2lC1 SER 21 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2w2lC1 ASP 22 H 0.07 0.46 -0.03 -0.55 8.40 8.35 2w2lC1 ASP 22 HA -0.01 0.06 0.52 -0.75 4.63 4.45 2w2lC1 ASP 22 HB2 0.05 -0.03 0.06 -0.04 2.71 2.74 2w2lC1 ASP 22 HB3 0.10 0.07 0.15 -0.04 2.70 2.98 2w2lC1 PHE 23 H 0.20 0.53 -0.16 -0.55 8.34 8.36 2w2lC1 PHE 23 HA 0.12 0.02 0.36 -0.75 4.62 4.37 2w2lC1 PHE 23 HB2 0.17 -0.02 0.09 -0.04 3.15 3.35 2w2lC1 PHE 23 HB3 -0.04 0.11 0.20 -0.04 3.06 3.28 2w2lC1 PHE 23 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.12 2w2lC1 PHE 23 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 2w2lC1 PHE 23 HZ -0.29 -0.01 -0.18 -0.04 7.32 6.80 2w2lC1 GLN 24 H -0.18 0.55 -0.02 -0.55 8.47 8.27 2w2lC1 GLN 24 HA -0.19 0.08 0.45 -0.75 4.36 3.95 2w2lC1 GLN 24 HB2 -0.40 0.09 0.19 -0.04 2.15 1.99 2w2lC1 GLN 24 HB3 -0.24 0.00 -0.05 -0.04 2.02 1.68 2w2lC1 GLN 24 HG2 -0.38 0.01 0.10 -0.04 2.40 2.09 2w2lC1 GLN 24 HG3 -1.09 -0.07 0.07 -0.04 2.39 1.26 2w2lC1 GLN 24 HE21 -0.57 -0.11 -0.15 -0.04 6.97 6.10 2w2lC1 GLN 24 HE22 -0.99 0.39 -0.36 -0.04 7.69 6.68 2w2lC1 GLN 25 H -0.11 0.21 -0.46 -0.55 8.47 7.57 2w2lC1 GLN 25 HA -0.10 0.18 1.03 -0.75 4.36 4.71 2w2lC1 GLN 25 HB2 -0.07 -0.06 0.12 -0.04 2.15 2.10 2w2lC1 GLN 25 HB3 -0.07 0.06 0.14 -0.04 2.02 2.11 2w2lC1 GLN 25 HG2 -0.06 -0.10 0.01 -0.04 2.40 2.21 2w2lC1 GLN 25 HG3 -0.08 0.08 0.05 -0.04 2.39 2.39 2w2lC1 GLN 25 HE21 -0.10 -0.01 -0.14 -0.04 6.97 6.68 2w2lC1 GLN 25 HE22 -0.11 -0.01 -0.14 -0.04 7.69 7.39 2w2lC1 LYS 26 H -0.19 0.55 0.09 -0.55 8.42 8.31 2w2lC1 LYS 26 HA -0.32 -0.00 0.50 -0.75 4.32 3.75 2w2lC1 LYS 26 HB2 -0.43 0.10 0.24 -0.04 1.87 1.74 2w2lC1 LYS 26 HB3 -0.99 -0.06 0.04 -0.04 1.79 0.74 2w2lC1 LYS 26 HG2 -0.27 -0.02 0.07 -0.04 1.46 1.20 2w2lC1 LYS 26 HG3 -0.18 -0.02 0.07 -0.04 1.46 1.28 2w2lC1 LYS 26 HD2 -0.06 -0.01 -0.13 -0.04 1.69 1.44 2w2lC1 LYS 26 HD3 -0.16 -0.04 -0.02 -0.04 1.68 1.42 2w2lC1 LYS 26 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2w2lC1 LYS 26 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 2w2lC1 PHE 27 H -0.21 0.24 -0.34 -0.55 8.34 7.48 2w2lC1 PHE 27 HA -0.15 0.20 0.80 -0.75 4.62 4.70 2w2lC1 PHE 27 HB2 -0.53 -0.09 -0.18 -0.04 3.15 2.31 2w2lC1 PHE 27 HB3 -0.22 0.03 -0.27 -0.04 3.06 2.55 2w2lC1 PHE 27 HD2 -0.93 0.15 -0.16 -0.04 7.28 6.31 2w2lC1 PHE 27 HE2 -0.24 -0.06 -0.14 -0.04 7.38 6.90 2w2lC1 PHE 27 HZ -0.05 -0.01 -0.28 -0.04 7.32 6.93 2w2lC1 GLU 28 H 0.08 0.44 -0.06 -0.55 8.60 8.53 2w2lC1 GLU 28 HA -0.00 0.12 0.71 -0.75 4.29 4.37 2w2lC1 GLU 28 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 2w2lC1 GLU 28 HB3 0.05 -0.08 0.16 -0.04 1.99 2.07 2w2lC1 GLU 28 HG2 0.02 0.06 -0.11 -0.04 2.34 2.28 2w2lC1 GLU 28 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2w2lC1 VAL 29 H -0.02 0.30 0.12 -0.55 8.24 8.09 2w2lC1 VAL 29 HA 0.05 0.15 0.61 -0.75 4.13 4.18 2w2lC1 VAL 29 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 2w2lC1 VAL 29 HG13 0.21 -0.04 -0.20 -0.04 0.97 0.89 2w2lC1 VAL 29 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 2w2lC1 ILE 30 H -0.03 0.90 0.43 -0.55 8.25 9.00 2w2lC1 ILE 30 HA 0.01 0.18 0.87 -0.75 4.18 4.49 2w2lC1 ILE 30 HB -0.17 -0.14 0.12 -0.04 1.89 1.66 2w2lC1 ILE 30 HG12 0.04 0.03 -0.07 -0.04 1.49 1.45 2w2lC1 ILE 30 HG13 0.01 0.07 -0.40 -0.04 1.21 0.85 2w2lC1 ILE 30 HG23 0.01 0.04 -0.11 -0.04 0.93 0.82 2w2lC1 ILE 30 HD13 0.04 -0.05 -0.12 -0.04 0.88 0.71 2w2lC1 PRO 31 HA -0.02 0.07 0.56 -0.51 4.44 4.53 2w2lC1 PRO 31 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 2w2lC1 PRO 31 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2w2lC1 PRO 31 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 2w2lC1 PRO 31 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2w2lC1 PRO 31 HD2 0.04 0.12 0.20 -0.04 3.68 3.99 2w2lC1 PRO 31 HD3 0.03 0.27 0.24 -0.04 3.65 4.15 2w2lC1 ALA 32 H -0.10 0.47 0.41 -0.55 8.40 8.63 2w2lC1 ALA 32 HA -0.30 0.22 0.63 -0.75 4.34 4.13 2w2lC1 ALA 32 HB3 -0.15 -0.06 0.09 -0.04 1.41 1.25 2w2lC1 ASN 33 H -0.00 0.01 -0.19 -0.55 8.53 7.81 2w2lC1 ASN 33 HA 0.01 -0.05 0.28 -0.75 4.76 4.24 2w2lC1 ASN 33 HB2 0.10 0.16 -0.07 -0.04 2.88 3.03 2w2lC1 ASN 33 HB3 0.05 -0.01 0.14 -0.04 2.79 2.92 2w2lC1 ASN 33 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.99 2w2lC1 ASN 33 HD22 0.08 0.10 -0.11 -0.04 7.74 7.77 2w2lC1 LEU 34 H -0.04 -0.07 -0.12 -0.55 8.37 7.59 2w2lC1 LEU 34 HA -0.00 0.10 0.20 -0.75 4.35 3.90 2w2lC1 LEU 34 HB2 -0.10 -0.08 -0.01 -0.04 1.64 1.40 2w2lC1 LEU 34 HB3 -0.11 0.01 -0.26 -0.04 1.64 1.23 2w2lC1 LEU 34 HG -0.17 -0.03 -0.08 -0.04 1.64 1.31 2w2lC1 LEU 34 HD13 -0.21 -0.03 -0.07 -0.04 0.93 0.58 2w2lC1 LEU 34 HD23 -0.55 0.05 -0.14 -0.04 0.89 0.21 2w2lC1 THR 35 H 0.02 0.01 0.11 -0.55 8.28 7.87 2w2lC1 THR 35 HA -0.01 0.18 0.79 -0.75 4.39 4.59 2w2lC1 THR 35 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 2w2lC1 THR 35 HG23 0.02 0.07 -0.07 -0.04 1.22 1.20 2w2lC1 THR 36 H 0.04 0.14 0.20 -0.55 8.28 8.10 2w2lC1 THR 36 HA 0.03 0.29 0.84 -0.75 4.39 4.79 2w2lC1 THR 36 HB 0.02 0.13 -0.34 -0.04 4.32 4.10 2w2lC1 THR 36 HG23 0.04 -0.11 -0.06 -0.04 1.22 1.05 2w2lC1 HIS 37 H 0.15 0.21 0.23 -0.55 8.41 8.46 2w2lC1 HIS 37 HA 0.09 0.13 0.47 -0.75 4.63 4.56 2w2lC1 HIS 37 HB2 0.07 0.32 0.00 -0.04 3.26 3.62 2w2lC1 HIS 37 HB3 0.05 -0.15 0.18 -0.04 3.20 3.23 2w2lC1 HIS 37 HD2 0.02 -0.09 -0.20 -0.04 6.97 6.66 2w2lC1 HIS 37 HE1 0.02 -0.08 0.09 -0.04 7.75 7.73 2w2lC1 ASP 38 H 0.13 0.10 -0.02 -0.55 8.40 8.07 2w2lC1 ASP 38 HA -0.05 0.13 0.53 -0.75 4.63 4.49 2w2lC1 ASP 38 HB2 0.06 -0.03 0.10 -0.04 2.71 2.80 2w2lC1 ASP 38 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 2w2lC1 GLY 39 H 0.03 -0.00 -0.25 -0.55 8.43 7.66 2w2lC1 GLY 39 HA2 -0.01 0.11 0.48 -0.51 4.01 4.08 2w2lC1 GLY 39 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 2w2lC1 PHE 40 H 0.10 0.51 -0.20 -0.55 8.34 8.20 2w2lC1 PHE 40 HA -0.03 0.06 0.50 -0.75 4.62 4.39 2w2lC1 PHE 40 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.08 2w2lC1 PHE 40 HB3 -0.20 0.18 0.19 -0.04 3.06 3.19 2w2lC1 PHE 40 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 2w2lC1 PHE 40 HE2 -0.35 0.02 -0.07 -0.04 7.38 6.95 2w2lC1 PHE 40 HZ 0.14 0.02 -0.08 -0.04 7.32 7.36 2w2lC1 LYS 41 H -0.19 0.41 -0.07 -0.55 8.42 8.02 2w2lC1 LYS 41 HA -0.44 0.09 0.39 -0.75 4.32 3.61 2w2lC1 LYS 41 HB2 -0.35 0.01 0.11 -0.04 1.87 1.60 2w2lC1 LYS 41 HB3 -0.38 0.08 0.17 -0.04 1.79 1.61 2w2lC1 LYS 41 HG2 -0.17 0.07 0.13 -0.04 1.46 1.46 2w2lC1 LYS 41 HG3 -0.28 0.02 -0.29 -0.04 1.46 0.87 2w2lC1 LYS 41 HD2 -0.26 0.05 -0.05 -0.04 1.69 1.39 2w2lC1 LYS 41 HD3 -0.09 -0.07 -0.03 -0.04 1.68 1.45 2w2lC1 LYS 41 HE2 -0.09 0.02 -0.00 -0.04 2.99 2.88 2w2lC1 LYS 41 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.82 2w2lC1 GLN 42 H -0.15 0.29 -0.39 -0.55 8.47 7.68 2w2lC1 GLN 42 HA -0.19 0.10 0.66 -0.75 4.36 4.17 2w2lC1 GLN 42 HB2 -0.09 -0.02 0.06 -0.04 2.15 2.06 2w2lC1 GLN 42 HB3 -0.11 -0.01 0.05 -0.04 2.02 1.90 2w2lC1 GLN 42 HG2 -0.07 0.33 0.21 -0.04 2.40 2.82 2w2lC1 GLN 42 HG3 -0.07 0.09 0.06 -0.04 2.39 2.43 2w2lC1 GLN 42 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.86 2w2lC1 GLN 42 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 2w2lC1 ALA 43 H -0.13 0.37 -0.10 -0.55 8.40 7.99 2w2lC1 ALA 43 HA -0.18 0.02 0.50 -0.75 4.34 3.92 2w2lC1 ALA 43 HB3 -0.20 0.04 0.13 -0.04 1.41 1.34 2w2lC1 LEU 44 H -0.29 0.47 -0.22 -0.55 8.37 7.78 2w2lC1 LEU 44 HA -0.06 -0.02 0.65 -0.75 4.35 4.16 2w2lC1 LEU 44 HB2 -0.24 0.08 0.11 -0.04 1.64 1.56 2w2lC1 LEU 44 HB3 -0.07 0.32 0.00 -0.04 1.64 1.85 2w2lC1 LEU 44 HG -0.65 0.10 0.04 -0.04 1.64 1.09 2w2lC1 LEU 44 HD13 -0.64 -0.03 -0.12 -0.04 0.93 0.09 2w2lC1 LEU 44 HD23 0.13 -0.03 -0.04 -0.04 0.89 0.91 2w2lC1 ARG 45 H -0.19 0.53 0.10 -0.55 8.46 8.34 2w2lC1 ARG 45 HA 0.04 0.04 0.46 -0.75 4.34 4.11 2w2lC1 ARG 45 HB2 -0.10 -0.05 0.22 -0.04 1.90 1.92 2w2lC1 ARG 45 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 2w2lC1 ARG 45 HG2 -0.22 -0.01 0.08 -0.04 1.67 1.48 2w2lC1 ARG 45 HG3 -0.41 0.49 0.23 -0.04 1.67 1.93 2w2lC1 ARG 45 HD2 -0.49 -0.05 -0.06 -0.04 3.22 2.57 2w2lC1 ARG 45 HD3 -0.20 -0.08 -0.02 -0.04 3.22 2.88 2w2lC1 GLU 46 H -0.09 0.84 -0.02 -0.55 8.60 8.79 2w2lC1 GLU 46 HA -0.04 0.07 0.52 -0.75 4.29 4.08 2w2lC1 GLU 46 HB2 -0.09 0.07 0.10 -0.04 2.09 2.13 2w2lC1 GLU 46 HB3 -0.06 -0.04 0.14 -0.04 1.99 1.99 2w2lC1 GLU 46 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 2w2lC1 GLU 46 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2w2lC1 LYS 47 H -0.05 0.65 -0.69 -0.55 8.42 7.77 2w2lC1 LYS 47 HA -0.02 0.06 0.40 -0.75 4.32 4.01 2w2lC1 LYS 47 HB2 -0.00 -0.08 0.28 -0.04 1.87 2.03 2w2lC1 LYS 47 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 2w2lC1 LYS 47 HG2 -0.01 0.17 0.00 -0.04 1.46 1.57 2w2lC1 LYS 47 HG3 -0.02 -0.02 -0.51 -0.04 1.46 0.87 2w2lC1 LYS 47 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2w2lC1 LYS 47 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.57 2w2lC1 LYS 47 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 2w2lC1 LYS 47 HE3 -0.02 0.10 0.02 -0.04 2.99 3.06 2w2lC1 ARG 48 H -0.20 0.70 -0.05 -0.55 8.46 8.36 2w2lC1 ARG 48 HA -0.10 0.10 0.38 -0.75 4.34 3.97 2w2lC1 ARG 48 HB2 -0.41 0.00 0.12 -0.04 1.90 1.57 2w2lC1 ARG 48 HB3 -0.35 -0.02 -0.02 -0.04 1.80 1.37 2w2lC1 ARG 48 HG2 -0.10 0.04 0.04 -0.04 1.67 1.62 2w2lC1 ARG 48 HG3 -0.14 -0.01 0.03 -0.04 1.67 1.52 2w2lC1 ARG 48 HD2 -0.09 -0.01 0.04 -0.04 3.22 3.12 2w2lC1 ARG 48 HD3 -0.08 -0.04 0.02 -0.04 3.22 3.07 2w2lC1 TYR 49 H -0.08 0.08 -0.33 -0.55 8.29 7.40 2w2lC1 TYR 49 HA 0.07 0.17 0.78 -0.75 4.56 4.83 2w2lC1 TYR 49 HB2 0.32 0.10 -0.07 -0.04 3.06 3.36 2w2lC1 TYR 49 HB3 0.08 -0.04 0.01 -0.04 2.98 2.99 2w2lC1 TYR 49 HD2 0.12 0.06 -0.10 -0.04 7.15 7.20 2w2lC1 TYR 49 HE2 0.09 0.03 -0.07 -0.04 6.85 6.86 2w2lC1 GLY 50 H 0.11 0.26 -0.28 -0.55 8.43 7.97 2w2lC1 GLY 50 HA2 0.07 0.06 0.32 -0.51 4.01 3.95 2w2lC1 GLY 50 HA3 0.11 0.09 0.50 -0.51 4.01 4.21 2w2lC1 ASP 51 H 0.06 0.08 0.14 -0.55 8.40 8.13 2w2lC1 ASP 51 HA -0.07 0.05 0.70 -0.75 4.63 4.56 2w2lC1 ASP 51 HB2 0.03 0.00 0.17 -0.04 2.71 2.87 2w2lC1 ASP 51 HB3 -0.00 0.02 -0.09 -0.04 2.70 2.59 2w2lC1 PHE 52 H -0.36 0.23 0.14 -0.55 8.34 7.80 2w2lC1 PHE 52 HA 0.04 0.12 0.71 -0.75 4.62 4.74 2w2lC1 PHE 52 HB2 0.02 -0.08 -0.25 -0.04 3.15 2.81 2w2lC1 PHE 52 HB3 0.05 0.12 -0.29 -0.04 3.06 2.90 2w2lC1 PHE 52 HD2 0.07 0.14 -0.24 -0.04 7.28 7.22 2w2lC1 PHE 52 HE2 0.16 -0.02 -0.07 -0.04 7.38 7.41 2w2lC1 PHE 52 HZ 0.13 -0.02 -0.01 -0.04 7.32 7.38 2w2lC1 GLU 53 H 0.19 0.56 0.27 -0.55 8.60 9.07 2w2lC1 GLU 53 HA 0.07 0.24 0.40 -0.75 4.29 4.24 2w2lC1 GLU 53 HB2 0.12 0.03 0.14 -0.04 2.09 2.35 2w2lC1 GLU 53 HB3 0.11 0.01 0.06 -0.04 1.99 2.12 2w2lC1 GLU 53 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 2w2lC1 GLU 53 HG3 0.06 0.15 -0.03 -0.04 2.34 2.47 2w2lC1 ALA 54 H 0.21 0.32 0.35 -0.55 8.40 8.73 2w2lC1 ALA 54 HA 0.13 0.35 1.02 -0.75 4.34 5.08 2w2lC1 ALA 54 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.22 2w2lC1 ILE 55 H -0.00 0.47 0.35 -0.55 8.25 8.52 2w2lC1 ILE 55 HA -0.17 0.25 0.96 -0.75 4.18 4.47 2w2lC1 ILE 55 HB -1.08 -0.09 0.14 -0.04 1.89 0.83 2w2lC1 ILE 55 HG12 0.08 0.01 -0.06 -0.04 1.49 1.48 2w2lC1 ILE 55 HG13 0.18 -0.03 -0.49 -0.04 1.21 0.83 2w2lC1 ILE 55 HG23 -0.53 -0.02 -0.15 -0.04 0.93 0.20 2w2lC1 ILE 55 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 2w2lC1 ILE 56 H -0.09 0.77 0.26 -0.55 8.25 8.63 2w2lC1 ILE 56 HA 0.02 0.32 0.99 -0.75 4.18 4.75 2w2lC1 ILE 56 HB 0.03 0.02 -0.10 -0.04 1.89 1.80 2w2lC1 ILE 56 HG12 -0.09 -0.09 -0.23 -0.04 1.49 1.03 2w2lC1 ILE 56 HG13 -0.04 0.10 -0.03 -0.04 1.21 1.19 2w2lC1 ILE 56 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.78 2w2lC1 ILE 56 HD13 -0.28 -0.02 -0.22 -0.04 0.88 0.33 2w2lC1 LYS 57 H 0.04 0.63 0.23 -0.55 8.42 8.76 2w2lC1 LYS 57 HA -0.07 0.14 0.81 -0.75 4.32 4.44 2w2lC1 LYS 57 HB2 0.18 0.04 -0.13 -0.04 1.87 1.92 2w2lC1 LYS 57 HB3 0.12 -0.08 0.26 -0.04 1.79 2.04 2w2lC1 LYS 57 HG2 -0.10 -0.04 -0.12 -0.04 1.46 1.15 2w2lC1 LYS 57 HG3 -0.11 0.04 -0.06 -0.04 1.46 1.29 2w2lC1 LYS 57 HD2 -0.10 -0.00 -0.10 -0.04 1.69 1.45 2w2lC1 LYS 57 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 2w2lC1 LYS 57 HE2 -0.36 0.08 0.00 -0.04 2.99 2.67 2w2lC1 LYS 57 HE3 -1.19 -0.10 -0.09 -0.04 2.99 1.56 2w2lC1 LEU 58 H -0.14 0.28 0.06 -0.55 8.37 8.02 2w2lC1 LEU 58 HA -0.11 0.15 0.23 -0.75 4.35 3.87 2w2lC1 LEU 58 HB2 -0.24 0.16 -0.04 -0.04 1.64 1.47 2w2lC1 LEU 58 HB3 -0.21 -0.11 -0.04 -0.04 1.64 1.24 2w2lC1 LEU 58 HG -0.25 -0.00 -0.20 -0.04 1.64 1.15 2w2lC1 LEU 58 HD13 -0.70 0.11 -0.21 -0.04 0.93 0.09 2w2lC1 LEU 58 HD23 -0.30 -0.02 -0.08 -0.04 0.89 0.45 2w2lC1 ALA 59 H -0.14 0.22 0.01 -0.55 8.40 7.94 2w2lC1 ALA 59 HA -0.06 0.12 0.40 -0.75 4.34 4.05 2w2lC1 ALA 59 HB3 -0.16 0.02 0.02 -0.04 1.41 1.24 2w2lC1 VAL 60 H -0.05 0.12 0.05 -0.55 8.24 7.81 2w2lC1 VAL 60 HA -0.07 0.20 0.24 -0.75 4.13 3.76 2w2lC1 VAL 60 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 2w2lC1 VAL 60 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2w2lC1 VAL 60 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.84 2w2lC1 GLU 61 H -0.09 -0.00 -0.26 -0.55 8.60 7.71 2w2lC1 GLU 61 HA -0.11 0.17 0.55 -0.75 4.29 4.13 2w2lC1 GLU 61 HB2 -0.09 0.05 0.12 -0.04 2.09 2.12 2w2lC1 GLU 61 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.88 2w2lC1 GLU 61 HG2 -0.13 0.04 -0.34 -0.04 2.34 1.86 2w2lC1 GLU 61 HG3 -0.11 0.05 -0.05 -0.04 2.34 2.19 2w2lC1 ASN 62 H -0.15 0.60 -0.43 -0.55 8.53 7.99 2w2lC1 ASN 62 HA -0.16 0.06 0.80 -0.75 4.76 4.71 2w2lC1 ASN 62 HB2 -0.16 0.00 0.18 -0.04 2.88 2.87 2w2lC1 ASN 62 HB3 -0.15 0.24 0.19 -0.04 2.79 3.02 2w2lC1 ASN 62 HD21 -0.19 0.07 -0.06 -0.04 7.03 6.81 2w2lC1 ASN 62 HD22 -0.18 -0.08 0.03 -0.04 7.74 7.47 2w2lC1 GLY 63 H -0.18 0.09 0.05 -0.55 8.43 7.84 2w2lC1 GLY 63 HA2 -0.19 -0.04 0.18 -0.51 4.01 3.45 2w2lC1 GLY 63 HA3 -0.20 0.23 0.30 -0.51 4.01 3.84 2w2lC1 THR 64 H -0.41 0.22 -0.78 -0.55 8.28 6.76 2w2lC1 THR 64 HA -1.76 0.06 0.35 -0.75 4.39 2.28 2w2lC1 THR 64 HB -0.30 -0.00 -0.02 -0.04 4.32 3.96 2w2lC1 THR 64 HG23 -0.22 0.01 -0.15 -0.04 1.22 0.81 2w2lC1 GLU 65 H -0.24 0.05 -0.41 -0.55 8.60 7.46 2w2lC1 GLU 65 HA -0.10 0.13 0.26 -0.75 4.29 3.83 2w2lC1 GLU 65 HB2 -0.04 0.03 0.03 -0.04 2.09 2.07 2w2lC1 GLU 65 HB3 -0.08 0.02 -0.00 -0.04 1.99 1.89 2w2lC1 GLU 65 HG2 -0.13 -0.05 -0.30 -0.04 2.34 1.83 2w2lC1 GLU 65 HG3 -0.07 0.16 -0.40 -0.04 2.34 1.98 2w2lC1 SER 66 H -0.15 0.61 -0.42 -0.55 8.46 7.95 2w2lC1 SER 66 HA 0.01 0.09 0.68 -0.75 4.49 4.51 2w2lC1 SER 66 HB2 -0.31 0.01 0.03 -0.04 3.95 3.64 2w2lC1 SER 66 HB3 -0.39 -0.12 -0.03 -0.04 3.93 3.36 2w2lC1 TYR 67 H 0.14 0.44 -0.24 -0.55 8.29 8.07 2w2lC1 TYR 67 HA 0.37 -0.07 0.19 -0.75 4.56 4.30 2w2lC1 TYR 67 HB2 0.08 0.12 0.14 -0.04 3.06 3.35 2w2lC1 TYR 67 HB3 0.17 -0.07 0.04 -0.04 2.98 3.08 2w2lC1 TYR 67 HD2 0.16 -0.03 -0.15 -0.04 7.15 7.09 2w2lC1 TYR 67 HE2 -0.51 0.00 -0.13 -0.04 6.85 6.17 2w2lC1 PRO 68 HA 0.30 0.03 0.40 -0.51 4.44 4.67 2w2lC1 PRO 68 HB2 0.15 -0.03 -0.11 -0.04 2.28 2.25 2w2lC1 PRO 68 HB3 0.12 0.03 0.07 -0.04 2.02 2.19 2w2lC1 PRO 68 HG2 -0.02 -0.08 0.11 -0.04 2.03 2.00 2w2lC1 PRO 68 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2w2lC1 PRO 68 HD2 -0.81 0.07 0.32 -0.04 3.68 3.22 2w2lC1 PRO 68 HD3 -0.18 0.12 0.28 -0.04 3.65 3.82 2w2lC1 TRP 69 H 0.65 0.79 0.22 -0.55 7.97 9.09 2w2lC1 TRP 69 HA 0.33 0.22 0.92 -0.75 4.62 5.34 2w2lC1 TRP 69 HB2 0.43 0.02 0.22 -0.04 3.23 3.86 2w2lC1 TRP 69 HB3 0.29 -0.01 0.16 -0.04 3.23 3.62 2w2lC1 TRP 69 HD1 0.44 -0.10 -0.30 -0.04 7.22 7.22 2w2lC1 TRP 69 HE1 0.19 -0.04 -0.18 -0.04 10.20 10.13 2w2lC1 TRP 69 HE3 0.38 -0.03 -0.07 -0.04 7.59 7.83 2w2lC1 TRP 69 HZ2 0.15 -0.04 -0.10 -0.04 7.44 7.40 2w2lC1 TRP 69 HZ3 0.31 0.07 -0.09 -0.04 7.13 7.38 2w2lC1 TRP 69 HH2 0.19 0.03 -0.09 -0.04 7.19 7.28 2w2lC1 ASN 70 H 0.25 0.49 -0.71 -0.55 8.53 8.01 2w2lC1 ASN 70 HA 0.13 0.03 0.44 -0.75 4.76 4.60 2w2lC1 ASN 70 HB2 0.22 0.25 0.12 -0.04 2.88 3.43 2w2lC1 ASN 70 HB3 0.13 -0.39 -0.27 -0.04 2.79 2.23 2w2lC1 ASN 70 HD21 0.09 0.05 0.03 -0.04 7.03 7.17 2w2lC1 ASN 70 HD22 0.30 0.04 0.01 -0.04 7.74 8.04 2w2lC1 ALA 71 H 0.08 0.15 0.16 -0.55 8.40 8.24 2w2lC1 ALA 71 HA 0.08 0.16 0.59 -0.75 4.34 4.41 2w2lC1 ALA 71 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 2w2lC1 ASP 72 H 0.08 0.02 -0.11 -0.55 8.40 7.85 2w2lC1 ASP 72 HA 0.08 0.15 0.34 -0.75 4.63 4.45 2w2lC1 ASP 72 HB2 0.08 -0.00 0.08 -0.04 2.71 2.82 2w2lC1 ASP 72 HB3 0.11 -0.07 0.04 -0.04 2.70 2.74 2w2lC1 LEU 73 H 0.10 -0.03 -0.35 -0.55 8.37 7.55 2w2lC1 LEU 73 HA -0.03 0.15 0.53 -0.75 4.35 4.24 2w2lC1 LEU 73 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.57 2w2lC1 LEU 73 HB3 0.01 -0.06 0.13 -0.04 1.64 1.68 2w2lC1 LEU 73 HG -0.47 0.03 -0.25 -0.04 1.64 0.90 2w2lC1 LEU 73 HD13 -0.45 0.01 -0.03 -0.04 0.93 0.42 2w2lC1 LEU 73 HD23 -0.55 0.00 0.06 -0.04 0.89 0.36 2w2lC1 ILE 74 H 0.09 0.47 -0.11 -0.55 8.25 8.16 2w2lC1 ILE 74 HA 0.13 0.04 0.45 -0.75 4.18 4.05 2w2lC1 ILE 74 HB 0.13 -0.01 0.09 -0.04 1.89 2.05 2w2lC1 ILE 74 HG12 0.50 -0.02 -0.06 -0.04 1.49 1.88 2w2lC1 ILE 74 HG13 0.29 0.09 -0.12 -0.04 1.21 1.44 2w2lC1 ILE 74 HG23 0.14 0.00 -0.25 -0.04 0.93 0.77 2w2lC1 ILE 74 HD13 0.23 -0.07 -0.17 -0.04 0.88 0.83 2w2lC1 SER 75 H 0.05 0.29 -0.53 -0.55 8.46 7.72 2w2lC1 SER 75 HA -0.04 0.03 0.20 -0.75 4.49 3.93 2w2lC1 SER 75 HB2 -0.14 -0.06 0.10 -0.04 3.95 3.81 2w2lC1 SER 75 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 2w2lC1 HIS 76 H 0.06 0.31 -0.78 -0.55 8.41 7.46 2w2lC1 HIS 76 HA -0.05 0.18 0.81 -0.75 4.63 4.81 2w2lC1 HIS 76 HB2 -0.14 0.06 0.08 -0.04 3.26 3.22 2w2lC1 HIS 76 HB3 -0.11 -0.06 0.04 -0.04 3.20 3.03 2w2lC1 HIS 76 HD2 -0.06 0.02 0.02 -0.04 6.97 6.90 2w2lC1 HIS 76 HE1 -0.03 -0.10 -0.01 -0.04 7.75 7.56 2w2lC1 LEU 77 H 0.02 0.38 -0.08 -0.55 8.37 8.15 2w2lC1 LEU 77 HA 0.01 -0.00 0.47 -0.75 4.35 4.07 2w2lC1 LEU 77 HB2 0.05 0.07 0.07 -0.04 1.64 1.80 2w2lC1 LEU 77 HB3 0.04 0.03 0.07 -0.04 1.64 1.74 2w2lC1 LEU 77 HG 0.10 0.02 0.11 -0.04 1.64 1.83 2w2lC1 LEU 77 HD13 0.43 -0.02 -0.02 -0.04 0.93 1.28 2w2lC1 LEU 77 HD23 0.22 -0.03 -0.05 -0.04 0.89 0.99 2w2lC1 PRO 78 HA -0.12 0.13 0.64 -0.51 4.44 4.58 2w2lC1 PRO 78 HB2 -0.26 -0.09 0.09 -0.04 2.28 1.98 2w2lC1 PRO 78 HB3 -0.19 0.07 0.13 -0.04 2.02 2.00 2w2lC1 PRO 78 HG2 -1.07 0.09 0.14 -0.04 2.03 1.14 2w2lC1 PRO 78 HG3 -0.90 0.13 0.17 -0.04 2.03 1.38 2w2lC1 PRO 78 HD2 -0.50 0.02 0.24 -0.04 3.68 3.40 2w2lC1 PRO 78 HD3 -0.19 0.17 0.21 -0.04 3.65 3.80 2w2lC1 SER 79 H -0.09 0.04 0.18 -0.55 8.46 8.05 2w2lC1 SER 79 HA -0.07 0.33 0.68 -0.75 4.49 4.67 2w2lC1 SER 79 HB2 -0.05 -0.10 0.10 -0.04 3.95 3.86 2w2lC1 SER 79 HB3 -0.04 0.05 0.06 -0.04 3.93 3.95 2w2lC1 SER 80 H -0.05 0.00 0.06 -0.55 8.46 7.93 2w2lC1 SER 80 HA -0.03 0.08 0.39 -0.75 4.49 4.18 2w2lC1 SER 80 HB2 -0.03 0.00 -0.17 -0.04 3.95 3.72 2w2lC1 SER 80 HB3 -0.05 -0.05 0.06 -0.04 3.93 3.85 2w2lC1 LEU 81 H -0.13 0.31 -0.30 -0.55 8.37 7.70 2w2lC1 LEU 81 HA 0.01 -0.01 0.31 -0.75 4.35 3.90 2w2lC1 LEU 81 HB2 -0.19 -0.01 0.03 -0.04 1.64 1.42 2w2lC1 LEU 81 HB3 -0.05 0.20 0.10 -0.04 1.64 1.85 2w2lC1 LEU 81 HG 0.12 -0.02 -0.33 -0.04 1.64 1.36 2w2lC1 LEU 81 HD13 0.19 -0.04 -0.17 -0.04 0.93 0.88 2w2lC1 LEU 81 HD23 0.23 -0.02 -0.11 -0.04 0.89 0.95 2w2lC1 LYS 82 H 0.11 0.33 0.37 -0.55 8.42 8.68 2w2lC1 LYS 82 HA 0.07 0.28 0.99 -0.75 4.32 4.91 2w2lC1 LYS 82 HB2 0.18 0.03 0.13 -0.04 1.87 2.17 2w2lC1 LYS 82 HB3 0.28 -0.06 0.09 -0.04 1.79 2.06 2w2lC1 LYS 82 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 2w2lC1 LYS 82 HG3 0.05 0.30 -0.34 -0.04 1.46 1.44 2w2lC1 LYS 82 HD2 0.08 -0.05 0.06 -0.04 1.69 1.74 2w2lC1 LYS 82 HD3 0.10 -0.06 0.03 -0.04 1.68 1.71 2w2lC1 LYS 82 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2w2lC1 LYS 82 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 2w2lC1 VAL 83 H 0.14 0.17 0.32 -0.55 8.24 8.32 2w2lC1 VAL 83 HA 0.04 0.35 0.77 -0.75 4.13 4.54 2w2lC1 VAL 83 HB -0.04 0.13 -0.26 -0.04 2.12 1.92 2w2lC1 VAL 83 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 2w2lC1 VAL 83 HG23 -0.25 -0.02 -0.20 -0.04 0.95 0.44 2w2lC1 PHE 84 H 0.12 0.53 0.24 -0.55 8.34 8.68 2w2lC1 PHE 84 HA 0.04 0.12 1.03 -0.75 4.62 5.06 2w2lC1 PHE 84 HB2 0.12 0.03 -0.15 -0.04 3.15 3.11 2w2lC1 PHE 84 HB3 0.30 -0.04 0.12 -0.04 3.06 3.40 2w2lC1 PHE 84 HD2 -0.05 0.11 -0.19 -0.04 7.28 7.10 2w2lC1 PHE 84 HE2 -1.00 -0.03 -0.21 -0.04 7.38 6.10 2w2lC1 PHE 84 HZ -0.52 -0.06 -0.16 -0.04 7.32 6.54 2w2lC1 ALA 85 H 0.31 0.68 0.37 -0.55 8.40 9.21 2w2lC1 ALA 85 HA -0.25 0.30 1.17 -0.75 4.34 4.80 2w2lC1 ALA 85 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.32 2w2lC1 ALA 86 H -0.30 0.64 0.31 -0.55 8.40 8.51 2w2lC1 ALA 86 HA 0.04 0.17 1.06 -0.75 4.34 4.86 2w2lC1 ALA 86 HB3 0.16 0.00 -0.05 -0.04 1.41 1.48 2w2lC1 ALA 87 H -0.13 0.36 0.12 -0.55 8.40 8.21 2w2lC1 ALA 87 HA -0.42 0.11 0.69 -0.75 4.34 3.96 2w2lC1 ALA 87 HB3 -0.73 -0.04 -0.10 -0.04 1.41 0.50 2w2lC1 GLY 88 H -1.48 0.05 0.12 -0.55 8.43 6.57 2w2lC1 GLY 88 HA2 -0.08 -0.09 0.36 -0.51 4.01 3.70 2w2lC1 GLY 88 HA3 -0.08 0.19 0.59 -0.51 4.01 4.21 2w2lC1 ALA 89 H 0.13 0.01 0.13 -0.55 8.40 8.13 2w2lC1 ALA 89 HA 0.11 0.16 0.79 -0.75 4.34 4.64 2w2lC1 ALA 89 HB3 0.10 -0.02 0.05 -0.04 1.41 1.49 2w2lC1 GLY 90 H 0.10 -0.06 0.10 -0.55 8.43 8.03 2w2lC1 GLY 90 HA2 -0.17 0.13 0.57 -0.51 4.01 4.03 2w2lC1 GLY 90 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 2w2lC1 PHE 91 H -0.67 0.10 0.09 -0.55 8.34 7.31 2w2lC1 PHE 91 HA -0.84 0.12 0.36 -0.75 4.62 3.51 2w2lC1 PHE 91 HB2 -1.38 -0.01 0.12 -0.04 3.15 1.84 2w2lC1 PHE 91 HB3 -0.46 0.22 -0.07 -0.04 3.06 2.71 2w2lC1 PHE 91 HD2 -0.34 0.12 -0.17 -0.04 7.28 6.85 2w2lC1 PHE 91 HE2 -0.15 -0.01 -0.02 -0.04 7.38 7.17 2w2lC1 PHE 91 HZ -0.11 -0.03 -0.04 -0.04 7.32 7.10 2w2lC1 ASP 92 H -0.26 0.08 0.10 -0.55 8.40 7.77 2w2lC1 ASP 92 HA -0.26 0.11 0.44 -0.75 4.63 4.16 2w2lC1 ASP 92 HB2 0.07 0.03 0.01 -0.04 2.71 2.78 2w2lC1 ASP 92 HB3 0.04 0.06 0.05 -0.04 2.70 2.80 2w2lC1 TRP 93 H -0.34 0.04 -0.32 -0.55 7.97 6.81 2w2lC1 TRP 93 HA -0.13 0.09 0.43 -0.75 4.62 4.26 2w2lC1 TRP 93 HB2 -0.93 -0.06 0.08 -0.04 3.23 2.28 2w2lC1 TRP 93 HB3 -0.71 0.02 0.04 -0.04 3.23 2.54 2w2lC1 TRP 93 HD1 -0.10 -0.07 -0.06 -0.04 7.22 6.95 2w2lC1 TRP 93 HE1 0.02 0.06 -0.08 -0.04 10.20 10.16 2w2lC1 TRP 93 HE3 -0.17 -0.13 -0.35 -0.04 7.59 6.89 2w2lC1 TRP 93 HZ2 -0.06 0.10 -0.06 -0.04 7.44 7.38 2w2lC1 TRP 93 HZ3 -0.89 0.04 -0.15 -0.04 7.13 6.08 2w2lC1 TRP 93 HH2 -0.61 0.05 -0.13 -0.04 7.19 6.46 2w2lC1 LEU 94 H -0.54 0.55 -0.51 -0.55 8.37 7.33 2w2lC1 LEU 94 HA 0.04 0.19 0.96 -0.75 4.35 4.78 2w2lC1 LEU 94 HB2 -1.56 -0.02 -0.15 -0.04 1.64 -0.12 2w2lC1 LEU 94 HB3 -1.10 0.08 0.07 -0.04 1.64 0.65 2w2lC1 LEU 94 HG -0.47 -0.09 -0.67 -0.04 1.64 0.36 2w2lC1 LEU 94 HD13 -0.19 0.03 -0.11 -0.04 0.93 0.61 2w2lC1 LEU 94 HD23 -1.78 0.01 -0.13 -0.04 0.89 -1.06 2w2lC1 ASP 95 H 0.09 0.76 0.16 -0.55 8.40 8.87 2w2lC1 ASP 95 HA -0.03 0.05 0.67 -0.75 4.63 4.56 2w2lC1 ASP 95 HB2 0.06 0.03 0.14 -0.04 2.71 2.90 2w2lC1 ASP 95 HB3 0.08 0.10 0.14 -0.04 2.70 2.98 2w2lC1 LEU 96 H -0.09 0.35 0.15 -0.55 8.37 8.24 2w2lC1 LEU 96 HA -0.30 0.14 0.20 -0.75 4.35 3.63 2w2lC1 LEU 96 HB2 -0.18 0.08 0.09 -0.04 1.64 1.59 2w2lC1 LEU 96 HB3 -0.05 -0.06 0.09 -0.04 1.64 1.59 2w2lC1 LEU 96 HG -0.12 -0.06 -0.03 -0.04 1.64 1.39 2w2lC1 LEU 96 HD13 -0.46 0.07 0.04 -0.04 0.93 0.54 2w2lC1 LEU 96 HD23 -0.25 0.00 -0.21 -0.04 0.89 0.39 2w2lC1 ASP 97 H -0.02 0.03 -0.26 -0.55 8.40 7.60 2w2lC1 ASP 97 HA 0.01 0.13 0.37 -0.75 4.63 4.39 2w2lC1 ASP 97 HB2 0.00 -0.03 0.05 -0.04 2.71 2.68 2w2lC1 ASP 97 HB3 0.01 0.09 -0.01 -0.04 2.70 2.75 2w2lC1 ALA 98 H 0.02 0.01 -0.06 -0.55 8.40 7.83 2w2lC1 ALA 98 HA 0.04 0.11 0.54 -0.75 4.34 4.27 2w2lC1 ALA 98 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 2w2lC1 LEU 99 H 0.03 0.22 -0.56 -0.55 8.37 7.52 2w2lC1 LEU 99 HA 0.12 0.16 0.58 -0.75 4.35 4.46 2w2lC1 LEU 99 HB2 0.11 -0.06 -0.06 -0.04 1.64 1.60 2w2lC1 LEU 99 HB3 -0.02 0.06 0.04 -0.04 1.64 1.69 2w2lC1 LEU 99 HG 0.15 0.16 -0.25 -0.04 1.64 1.66 2w2lC1 LEU 99 HD13 0.29 -0.01 -0.06 -0.04 0.93 1.11 2w2lC1 LEU 99 HD23 0.11 -0.03 -0.16 -0.04 0.89 0.78 2w2lC1 ASN 100 H 0.06 0.43 0.15 -0.55 8.53 8.62 2w2lC1 ASN 100 HA 0.30 0.24 0.48 -0.75 4.76 5.03 2w2lC1 ASN 100 HB2 0.09 -0.05 0.16 -0.04 2.88 3.04 2w2lC1 ASN 100 HB3 0.22 -0.03 0.08 -0.04 2.79 3.01 2w2lC1 ASN 100 HD21 0.08 -0.03 0.15 -0.04 7.03 7.19 2w2lC1 ASN 100 HD22 0.33 0.30 0.05 -0.04 7.74 8.39 2w2lC1 GLU 101 H 0.08 0.44 -0.28 -0.55 8.60 8.29 2w2lC1 GLU 101 HA 0.08 0.04 0.51 -0.75 4.29 4.17 2w2lC1 GLU 101 HB2 0.04 0.06 0.11 -0.04 2.09 2.27 2w2lC1 GLU 101 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2w2lC1 GLU 101 HG2 0.05 -0.04 0.02 -0.04 2.34 2.32 2w2lC1 GLU 101 HG3 0.03 -0.08 0.00 -0.04 2.34 2.25 2w2lC1 ARG 102 H 0.05 0.35 -0.46 -0.55 8.46 7.85 2w2lC1 ARG 102 HA -0.01 0.11 0.71 -0.75 4.34 4.40 2w2lC1 ARG 102 HB2 0.04 0.11 0.07 -0.04 1.90 2.08 2w2lC1 ARG 102 HB3 -0.00 0.05 0.08 -0.04 1.80 1.89 2w2lC1 ARG 102 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2w2lC1 ARG 102 HG3 0.03 -0.00 -0.03 -0.04 1.67 1.63 2w2lC1 ARG 102 HD2 0.05 -0.08 -0.14 -0.04 3.22 3.01 2w2lC1 ARG 102 HD3 0.08 -0.06 0.00 -0.04 3.22 3.20 2w2lC1 GLY 103 H -0.06 0.27 -0.46 -0.55 8.43 7.63 2w2lC1 GLY 103 HA2 -0.89 -0.02 0.24 -0.51 4.01 2.83 2w2lC1 GLY 103 HA3 -0.37 0.12 0.47 -0.51 4.01 3.72 2w2lC1 VAL 104 H -0.04 0.14 -0.24 -0.55 8.24 7.55 2w2lC1 VAL 104 HA 0.02 0.21 0.48 -0.75 4.13 4.09 2w2lC1 VAL 104 HB 0.14 -0.02 -0.08 -0.04 2.12 2.12 2w2lC1 VAL 104 HG13 0.20 -0.03 -0.46 -0.04 0.97 0.64 2w2lC1 VAL 104 HG23 0.07 0.04 -0.29 -0.04 0.95 0.72 2w2lC1 ALA 105 H 0.18 0.67 0.19 -0.55 8.40 8.89 2w2lC1 ALA 105 HA 0.32 0.08 0.65 -0.75 4.34 4.64 2w2lC1 ALA 105 HB3 -0.09 -0.01 0.16 -0.04 1.41 1.44 2w2lC1 PHE 106 H 0.07 0.25 0.27 -0.55 8.34 8.38 2w2lC1 PHE 106 HA -0.11 0.30 1.14 -0.75 4.62 5.20 2w2lC1 PHE 106 HB2 -0.19 0.00 -0.03 -0.04 3.15 2.89 2w2lC1 PHE 106 HB3 -0.27 0.18 0.18 -0.04 3.06 3.11 2w2lC1 PHE 106 HD2 -0.54 0.02 -0.08 -0.04 7.28 6.64 2w2lC1 PHE 106 HE2 -1.07 -0.08 -0.19 -0.04 7.38 6.01 2w2lC1 PHE 106 HZ -0.50 -0.04 -0.13 -0.04 7.32 6.60 2w2lC1 ALA 107 H -1.19 0.61 0.43 -0.55 8.40 7.71 2w2lC1 ALA 107 HA -0.50 0.10 0.84 -0.75 4.34 4.01 2w2lC1 ALA 107 HB3 -0.29 -0.00 0.01 -0.04 1.41 1.08 2w2lC1 ASN 108 H -0.36 0.33 0.18 -0.55 8.53 8.14 2w2lC1 ASN 108 HA -0.34 0.34 0.89 -0.75 4.76 4.89 2w2lC1 ASN 108 HB2 0.04 0.15 0.13 -0.04 2.88 3.16 2w2lC1 ASN 108 HB3 -0.03 -0.03 -0.05 -0.04 2.79 2.64 2w2lC1 ASN 108 HD21 0.12 -0.13 0.06 -0.04 7.03 7.04 2w2lC1 ASN 108 HD22 0.25 0.40 0.12 -0.04 7.74 8.47 2w2lC1 SER 109 H -0.04 0.61 0.12 -0.55 8.46 8.60 2w2lC1 SER 109 HA 0.02 0.31 0.94 -0.75 4.49 5.00 2w2lC1 SER 109 HB2 -0.07 -0.31 0.20 -0.04 3.95 3.73 2w2lC1 SER 109 HB3 0.32 -0.05 0.18 -0.04 3.93 4.33 2w2lC1 ARG 110 H 0.02 0.26 -0.27 -0.55 8.46 7.92 2w2lC1 ARG 110 HA 0.08 -0.17 0.41 -0.75 4.34 3.91 2w2lC1 ARG 110 HB2 0.04 0.09 0.10 -0.04 1.90 2.09 2w2lC1 ARG 110 HB3 0.03 0.13 0.06 -0.04 1.80 1.98 2w2lC1 ARG 110 HG2 0.04 -0.08 -0.01 -0.04 1.67 1.59 2w2lC1 ARG 110 HG3 0.06 -0.08 0.07 -0.04 1.67 1.67 2w2lC1 ARG 110 HD2 0.03 -0.07 0.00 -0.04 3.22 3.14 2w2lC1 ARG 110 HD3 0.04 0.03 0.02 -0.04 3.22 3.26 2w2lC1 GLY 111 H 0.07 -0.02 0.19 -0.55 8.43 8.12 2w2lC1 GLY 111 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 2w2lC1 GLY 111 HA3 0.04 0.33 0.67 -0.51 4.01 4.53 2w2lC1 ALA 112 H 0.13 0.54 -0.09 -0.55 8.40 8.43 2w2lC1 ALA 112 HA -0.00 0.15 0.29 -0.75 4.34 4.02 2w2lC1 ALA 112 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 2w2lC1 GLY 113 H 0.06 -0.01 -0.23 -0.55 8.43 7.71 2w2lC1 GLY 113 HA2 -0.11 0.23 0.76 -0.51 4.01 4.38 2w2lC1 GLY 113 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 2w2lC1 ASP 114 H 0.00 0.31 -0.24 -0.55 8.40 7.92 2w2lC1 ASP 114 HA 0.01 -0.03 0.20 -0.75 4.63 4.05 2w2lC1 ASP 114 HB2 -0.01 0.15 0.08 -0.04 2.71 2.89 2w2lC1 ASP 114 HB3 -0.00 0.09 -0.05 -0.04 2.70 2.70 2w2lC1 THR 115 H -0.04 0.18 -0.19 -0.55 8.28 7.68 2w2lC1 THR 115 HA -0.02 0.12 0.41 -0.75 4.39 4.15 2w2lC1 THR 115 HB -0.06 -0.02 0.04 -0.04 4.32 4.23 2w2lC1 THR 115 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.06 2w2lC1 ALA 116 H -0.07 0.07 -0.26 -0.55 8.40 7.59 2w2lC1 ALA 116 HA -0.07 0.08 0.34 -0.75 4.34 3.93 2w2lC1 ALA 116 HB3 -0.11 0.01 0.09 -0.04 1.41 1.35 2w2lC1 THR 117 H -0.01 0.45 -0.09 -0.55 8.28 8.09 2w2lC1 THR 117 HA 0.01 0.13 0.25 -0.75 4.39 4.02 2w2lC1 THR 117 HB 0.02 -0.02 -0.06 -0.04 4.32 4.22 2w2lC1 THR 117 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.15 2w2lC1 SER 118 H -0.00 0.46 -0.11 -0.55 8.46 8.27 2w2lC1 SER 118 HA 0.01 0.01 0.59 -0.75 4.49 4.35 2w2lC1 SER 118 HB2 0.00 -0.00 -0.19 -0.04 3.95 3.72 2w2lC1 SER 118 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 2w2lC1 ASP 119 H -0.01 0.48 -0.25 -0.55 8.40 8.08 2w2lC1 ASP 119 HA 0.02 0.05 0.37 -0.75 4.63 4.32 2w2lC1 ASP 119 HB2 -0.02 0.12 0.15 -0.04 2.71 2.92 2w2lC1 ASP 119 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.59 2w2lC1 LEU 120 H 0.01 0.51 -0.14 -0.55 8.37 8.20 2w2lC1 LEU 120 HA 0.02 0.05 0.42 -0.75 4.35 4.08 2w2lC1 LEU 120 HB2 -0.01 0.30 0.16 -0.04 1.64 2.05 2w2lC1 LEU 120 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 2w2lC1 LEU 120 HG -0.01 -0.02 -0.24 -0.04 1.64 1.32 2w2lC1 LEU 120 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.75 2w2lC1 LEU 120 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.71 2w2lC1 ALA 121 H 0.04 0.47 -0.28 -0.55 8.40 8.08 2w2lC1 ALA 121 HA 0.05 -0.07 0.30 -0.75 4.34 3.87 2w2lC1 ALA 121 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2w2lC1 LEU 122 H 0.05 0.74 -0.07 -0.55 8.37 8.55 2w2lC1 LEU 122 HA 0.05 -0.01 0.32 -0.75 4.35 3.96 2w2lC1 LEU 122 HB2 0.03 0.03 0.06 -0.04 1.64 1.73 2w2lC1 LEU 122 HB3 0.05 0.06 0.07 -0.04 1.64 1.79 2w2lC1 LEU 122 HG 0.04 -0.06 -0.03 -0.04 1.64 1.54 2w2lC1 LEU 122 HD13 0.02 0.00 -0.13 -0.04 0.93 0.77 2w2lC1 LEU 122 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 2w2lC1 TYR 123 H 0.18 0.66 -0.19 -0.55 8.29 8.38 2w2lC1 TYR 123 HA 0.02 0.01 0.46 -0.75 4.56 4.29 2w2lC1 TYR 123 HB2 0.01 -0.00 0.09 -0.04 3.06 3.12 2w2lC1 TYR 123 HB3 0.01 0.11 0.19 -0.04 2.98 3.26 2w2lC1 TYR 123 HD2 0.02 0.02 -0.10 -0.04 7.15 7.05 2w2lC1 TYR 123 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 2w2lC1 LEU 124 H 0.19 0.57 -0.13 -0.55 8.37 8.46 2w2lC1 LEU 124 HA -0.05 -0.04 0.47 -0.75 4.35 3.97 2w2lC1 LEU 124 HB2 0.06 0.13 0.12 -0.04 1.64 1.91 2w2lC1 LEU 124 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 2w2lC1 LEU 124 HG 0.20 0.23 -0.04 -0.04 1.64 1.98 2w2lC1 LEU 124 HD13 0.04 -0.04 -0.28 -0.04 0.93 0.61 2w2lC1 LEU 124 HD23 0.14 -0.02 -0.16 -0.04 0.89 0.81 2w2lC1 ILE 125 H 0.06 0.61 -0.04 -0.55 8.25 8.33 2w2lC1 ILE 125 HA 0.10 -0.01 0.25 -0.75 4.18 3.77 2w2lC1 ILE 125 HB 0.07 0.06 0.13 -0.04 1.89 2.12 2w2lC1 ILE 125 HG12 0.13 0.04 -0.11 -0.04 1.49 1.51 2w2lC1 ILE 125 HG13 0.09 -0.07 -0.10 -0.04 1.21 1.10 2w2lC1 ILE 125 HG23 0.22 0.02 -0.19 -0.04 0.93 0.94 2w2lC1 ILE 125 HD13 0.06 0.04 -0.21 -0.04 0.88 0.73 2w2lC1 LEU 126 H 0.03 0.68 -0.05 -0.55 8.37 8.48 2w2lC1 LEU 126 HA 0.04 0.03 0.38 -0.75 4.35 4.05 2w2lC1 LEU 126 HB2 -0.07 0.12 0.20 -0.04 1.64 1.85 2w2lC1 LEU 126 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.48 2w2lC1 LEU 126 HG 0.01 0.04 0.06 -0.04 1.64 1.70 2w2lC1 LEU 126 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2w2lC1 LEU 126 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 2w2lC1 SER 127 H -0.16 0.58 -0.18 -0.55 8.46 8.16 2w2lC1 SER 127 HA -0.13 -0.12 0.27 -0.75 4.49 3.76 2w2lC1 SER 127 HB2 -0.47 0.03 0.07 -0.04 3.95 3.54 2w2lC1 SER 127 HB3 -0.16 0.10 0.17 -0.04 3.93 4.00 2w2lC1 VAL 128 H -0.03 0.71 -0.07 -0.55 8.24 8.30 2w2lC1 VAL 128 HA -0.07 0.03 0.52 -0.75 4.13 3.85 2w2lC1 VAL 128 HB -0.14 0.02 -0.09 -0.04 2.12 1.87 2w2lC1 VAL 128 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 2w2lC1 VAL 128 HG23 -0.14 0.03 -0.12 -0.04 0.95 0.68 2w2lC1 PHE 129 H 0.15 0.53 -0.04 -0.55 8.34 8.43 2w2lC1 PHE 129 HA -0.06 0.15 0.79 -0.75 4.62 4.75 2w2lC1 PHE 129 HB2 -0.04 0.04 0.14 -0.04 3.15 3.25 2w2lC1 PHE 129 HB3 -0.03 0.30 0.05 -0.04 3.06 3.34 2w2lC1 PHE 129 HD2 -0.08 0.05 -0.08 -0.04 7.28 7.13 2w2lC1 PHE 129 HE2 -0.34 -0.05 -0.10 -0.04 7.38 6.85 2w2lC1 PHE 129 HZ -0.05 -0.08 -0.19 -0.04 7.32 6.96 2w2lC1 ARG 130 H 0.03 0.20 -0.17 -0.55 8.46 7.97 2w2lC1 ARG 130 HA 0.01 0.23 0.75 -0.75 4.34 4.58 2w2lC1 ARG 130 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.81 2w2lC1 ARG 130 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.73 2w2lC1 ARG 130 HG2 0.06 0.08 -0.03 -0.04 1.67 1.74 2w2lC1 ARG 130 HG3 -0.00 -0.12 -0.01 -0.04 1.67 1.51 2w2lC1 ARG 130 HD2 0.03 0.16 -0.23 -0.04 3.22 3.15 2w2lC1 ARG 130 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.05 2w2lC1 LEU 131 H -0.03 0.24 -0.09 -0.55 8.37 7.95 2w2lC1 LEU 131 HA -0.01 0.05 0.37 -0.75 4.35 4.01 2w2lC1 LEU 131 HB2 0.02 0.13 0.14 -0.04 1.64 1.88 2w2lC1 LEU 131 HB3 0.12 -0.11 0.17 -0.04 1.64 1.78 2w2lC1 LEU 131 HG -0.10 0.07 -0.48 -0.04 1.64 1.09 2w2lC1 LEU 131 HD13 -0.21 0.01 -0.09 -0.04 0.93 0.60 2w2lC1 LEU 131 HD23 -0.25 0.01 -0.00 -0.04 0.89 0.60 2w2lC1 ALA 132 H -0.04 0.31 -0.02 -0.55 8.40 8.11 2w2lC1 ALA 132 HA -0.04 0.12 0.28 -0.75 4.34 3.95 2w2lC1 ALA 132 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 2w2lC1 SER 133 H 0.01 0.15 -0.25 -0.55 8.46 7.82 2w2lC1 SER 133 HA 0.04 0.01 0.32 -0.75 4.49 4.12 2w2lC1 SER 133 HB2 0.02 -0.07 0.04 -0.04 3.95 3.90 2w2lC1 SER 133 HB3 0.06 0.15 -0.04 -0.04 3.93 4.06 2w2lC1 TYR 134 H 0.19 0.18 -0.12 -0.55 8.29 7.98 2w2lC1 TYR 134 HA 0.01 0.00 0.54 -0.75 4.56 4.36 2w2lC1 TYR 134 HB2 0.10 0.22 0.13 -0.04 3.06 3.47 2w2lC1 TYR 134 HB3 0.03 0.24 0.17 -0.04 2.98 3.37 2w2lC1 TYR 134 HD2 0.06 0.01 0.06 -0.04 7.15 7.24 2w2lC1 TYR 134 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 2w2lC1 SER 135 H -0.00 0.47 -0.18 -0.55 8.46 8.20 2w2lC1 SER 135 HA -0.24 -0.02 0.32 -0.75 4.49 3.79 2w2lC1 SER 135 HB2 -0.11 0.13 0.10 -0.04 3.95 4.03 2w2lC1 SER 135 HB3 -0.06 0.14 0.09 -0.04 3.93 4.05 2w2lC1 GLU 136 H 0.01 0.54 -0.23 -0.55 8.60 8.37 2w2lC1 GLU 136 HA 0.00 0.00 0.53 -0.75 4.29 4.07 2w2lC1 GLU 136 HB2 0.05 0.17 0.20 -0.04 2.09 2.46 2w2lC1 GLU 136 HB3 0.04 -0.08 0.01 -0.04 1.99 1.92 2w2lC1 GLU 136 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 2w2lC1 GLU 136 HG3 0.03 0.18 -0.02 -0.04 2.34 2.49 2w2lC1 ARG 137 H 0.06 0.54 0.03 -0.55 8.46 8.55 2w2lC1 ARG 137 HA 0.05 -0.01 0.37 -0.75 4.34 3.98 2w2lC1 ARG 137 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 2w2lC1 ARG 137 HB3 0.06 -0.05 0.09 -0.04 1.80 1.86 2w2lC1 ARG 137 HG2 0.09 0.28 0.28 -0.04 1.67 2.28 2w2lC1 ARG 137 HG3 0.18 0.01 0.17 -0.04 1.67 1.99 2w2lC1 ARG 137 HD2 0.06 -0.09 0.01 -0.04 3.22 3.17 2w2lC1 ARG 137 HD3 0.07 0.04 -0.08 -0.04 3.22 3.21 2w2lC1 ALA 138 H -0.00 0.62 -0.16 -0.55 8.40 8.31 2w2lC1 ALA 138 HA 0.01 -0.05 0.33 -0.75 4.34 3.87 2w2lC1 ALA 138 HB3 -0.17 0.04 0.02 -0.04 1.41 1.26 2w2lC1 ALA 139 H -0.05 0.63 -0.11 -0.55 8.40 8.32 2w2lC1 ALA 139 HA 0.10 -0.04 0.45 -0.75 4.34 4.10 2w2lC1 ALA 139 HB3 0.02 0.01 0.15 -0.04 1.41 1.54 2w2lC1 ARG 140 H 0.03 0.83 -0.01 -0.55 8.46 8.77 2w2lC1 ARG 140 HA 0.04 -0.01 0.35 -0.75 4.34 3.96 2w2lC1 ARG 140 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 2w2lC1 ARG 140 HB3 0.03 -0.07 0.08 -0.04 1.80 1.80 2w2lC1 ARG 140 HG2 0.04 -0.06 0.02 -0.04 1.67 1.62 2w2lC1 ARG 140 HG3 0.04 0.11 0.05 -0.04 1.67 1.83 2w2lC1 ARG 140 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 2w2lC1 ARG 140 HD3 0.04 0.00 -0.11 -0.04 3.22 3.12 2w2lC1 THR 141 H 0.05 0.41 -0.55 -0.55 8.28 7.64 2w2lC1 THR 141 HA 0.04 0.02 0.50 -0.75 4.39 4.19 2w2lC1 THR 141 HB 0.04 -0.11 0.10 -0.04 4.32 4.30 2w2lC1 THR 141 HG23 0.04 0.05 0.08 -0.04 1.22 1.35 2w2lC1 GLY 142 H 0.07 0.49 -0.17 -0.55 8.43 8.27 2w2lC1 GLY 142 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 2w2lC1 GLY 142 HA3 0.03 0.12 0.71 -0.51 4.01 4.36 2w2lC1 ASP 143 H 0.06 0.11 -0.29 -0.55 8.40 7.74 2w2lC1 ASP 143 HA 0.02 0.23 0.70 -0.75 4.63 4.83 2w2lC1 ASP 143 HB2 0.03 0.13 -0.02 -0.04 2.71 2.81 2w2lC1 ASP 143 HB3 0.05 0.01 0.12 -0.04 2.70 2.83 2w2lC1 PRO 144 HA -0.02 0.09 0.40 -0.51 4.44 4.40 2w2lC1 PRO 144 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 2w2lC1 PRO 144 HB3 -0.07 0.06 0.10 -0.04 2.02 2.07 2w2lC1 PRO 144 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 2w2lC1 PRO 144 HG3 -0.05 0.09 0.12 -0.04 2.03 2.16 2w2lC1 PRO 144 HD2 0.00 0.04 0.28 -0.04 3.68 3.97 2w2lC1 PRO 144 HD3 -0.00 0.53 0.39 -0.04 3.65 4.52 2w2lC1 GLU 145 H 0.03 0.14 -0.11 -0.55 8.60 8.11 2w2lC1 GLU 145 HA 0.04 0.10 0.45 -0.75 4.29 4.12 2w2lC1 GLU 145 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 2w2lC1 GLU 145 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 2w2lC1 GLU 145 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2w2lC1 GLU 145 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 2w2lC1 THR 146 H 0.05 0.12 -0.09 -0.55 8.28 7.82 2w2lC1 THR 146 HA 0.04 0.00 0.48 -0.75 4.39 4.16 2w2lC1 THR 146 HB 0.07 0.18 0.11 -0.04 4.32 4.64 2w2lC1 THR 146 HG23 0.03 0.01 -0.03 -0.04 1.22 1.18 2w2lC1 PHE 147 H 0.19 0.41 -0.29 -0.55 8.34 8.11 2w2lC1 PHE 147 HA -0.01 0.04 0.29 -0.75 4.62 4.19 2w2lC1 PHE 147 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.13 2w2lC1 PHE 147 HB3 -0.02 0.14 0.15 -0.04 3.06 3.29 2w2lC1 PHE 147 HD2 -0.03 0.03 -0.27 -0.04 7.28 6.97 2w2lC1 PHE 147 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 2w2lC1 PHE 147 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2w2lC1 ASN 148 H 0.21 0.45 -0.14 -0.55 8.53 8.50 2w2lC1 ASN 148 HA 0.19 0.07 0.49 -0.75 4.76 4.75 2w2lC1 ASN 148 HB2 0.08 0.08 0.17 -0.04 2.88 3.17 2w2lC1 ASN 148 HB3 0.07 -0.04 0.01 -0.04 2.79 2.79 2w2lC1 ASN 148 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2w2lC1 ASN 148 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 2w2lC1 ARG 149 H 0.06 0.50 0.00 -0.55 8.46 8.47 2w2lC1 ARG 149 HA 0.04 0.05 0.42 -0.75 4.34 4.10 2w2lC1 ARG 149 HB2 0.03 -0.00 0.09 -0.04 1.90 1.99 2w2lC1 ARG 149 HB3 0.03 0.00 0.18 -0.04 1.80 1.97 2w2lC1 ARG 149 HG2 0.03 0.02 -0.29 -0.04 1.67 1.39 2w2lC1 ARG 149 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 2w2lC1 ARG 149 HD2 0.05 0.02 -0.03 -0.04 3.22 3.21 2w2lC1 ARG 149 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2w2lC1 VAL 150 H -0.04 0.50 -0.02 -0.55 8.24 8.14 2w2lC1 VAL 150 HA -0.16 -0.01 0.48 -0.75 4.13 3.70 2w2lC1 VAL 150 HB -0.21 0.23 0.12 -0.04 2.12 2.22 2w2lC1 VAL 150 HG13 -0.73 0.00 -0.16 -0.04 0.97 0.05 2w2lC1 VAL 150 HG23 -0.13 -0.03 0.04 -0.04 0.95 0.79 2w2lC1 HIS 151 H -0.05 0.39 -0.27 -0.55 8.41 7.93 2w2lC1 HIS 151 HA -0.20 0.01 0.48 -0.75 4.63 4.18 2w2lC1 HIS 151 HB2 -0.26 0.12 0.18 -0.04 3.26 3.27 2w2lC1 HIS 151 HB3 -0.04 0.11 0.20 -0.04 3.20 3.43 2w2lC1 HIS 151 HD2 -0.12 -0.02 0.02 -0.04 6.97 6.81 2w2lC1 HIS 151 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.64 2w2lC1 LEU 152 H 0.08 0.46 -0.24 -0.55 8.37 8.11 2w2lC1 LEU 152 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2w2lC1 LEU 152 HB2 0.05 0.12 0.24 -0.04 1.64 2.00 2w2lC1 LEU 152 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 2w2lC1 LEU 152 HG 0.21 -0.02 0.02 -0.04 1.64 1.82 2w2lC1 LEU 152 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 2w2lC1 LEU 152 HD23 0.08 -0.01 0.01 -0.04 0.89 0.92 2w2lC1 GLU 153 H -0.01 0.74 0.15 -0.55 8.60 8.94 2w2lC1 GLU 153 HA 0.02 -0.00 0.41 -0.75 4.29 3.96 2w2lC1 GLU 153 HB2 0.04 0.04 0.11 -0.04 2.09 2.23 2w2lC1 GLU 153 HB3 0.02 0.01 0.16 -0.04 1.99 2.14 2w2lC1 GLU 153 HG2 0.19 0.04 -0.10 -0.04 2.34 2.43 2w2lC1 GLU 153 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 2w2lC1 ILE 154 H -0.11 0.66 -0.14 -0.55 8.25 8.11 2w2lC1 ILE 154 HA 0.01 -0.02 0.26 -0.75 4.18 3.68 2w2lC1 ILE 154 HB -0.18 0.15 0.15 -0.04 1.89 1.97 2w2lC1 ILE 154 HG12 0.02 -0.01 0.07 -0.04 1.49 1.52 2w2lC1 ILE 154 HG13 -0.18 -0.08 0.06 -0.04 1.21 0.97 2w2lC1 ILE 154 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.71 2w2lC1 ILE 154 HD13 -0.25 -0.02 -0.02 -0.04 0.88 0.55 2w2lC1 GLY 155 H -0.11 0.36 -0.46 -0.55 8.43 7.67 2w2lC1 GLY 155 HA2 -0.11 0.00 0.48 -0.51 4.01 3.87 2w2lC1 GLY 155 HA3 -0.09 0.03 0.33 -0.51 4.01 3.76 2w2lC1 LYS 156 H -0.03 0.57 -0.08 -0.55 8.42 8.32 2w2lC1 LYS 156 HA -0.04 0.08 0.87 -0.75 4.32 4.48 2w2lC1 LYS 156 HB2 0.01 0.15 0.15 -0.04 1.87 2.14 2w2lC1 LYS 156 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.81 2w2lC1 LYS 156 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42 2w2lC1 LYS 156 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 2w2lC1 LYS 156 HD2 0.01 0.06 0.09 -0.04 1.69 1.81 2w2lC1 LYS 156 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 2w2lC1 LYS 156 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2w2lC1 LYS 156 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 2w2lC1 SER 157 H -0.07 0.36 -0.15 -0.55 8.46 8.05 2w2lC1 SER 157 HA -0.07 0.22 1.05 -0.75 4.49 4.93 2w2lC1 SER 157 HB2 -0.10 -0.01 -0.06 -0.04 3.95 3.74 2w2lC1 SER 157 HB3 -0.10 -0.00 0.08 -0.04 3.93 3.87 2w2lC1 ALA 158 H -0.12 0.18 0.20 -0.55 8.40 8.11 2w2lC1 ALA 158 HA -0.05 0.24 0.50 -0.75 4.34 4.28 2w2lC1 ALA 158 HB3 -0.08 -0.03 0.10 -0.04 1.41 1.36 2w2lC1 HIS 159 H 0.16 0.58 0.35 -0.55 8.41 8.94 2w2lC1 HIS 159 HA 0.06 0.12 0.75 -0.75 4.63 4.79 2w2lC1 HIS 159 HB2 0.14 -0.01 0.05 -0.04 3.26 3.41 2w2lC1 HIS 159 HB3 0.12 0.11 -0.01 -0.04 3.20 3.38 2w2lC1 HIS 159 HD2 0.14 -0.09 0.08 -0.04 6.97 7.06 2w2lC1 HIS 159 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2w2lC1 ASN 160 H 0.14 0.11 0.10 -0.55 8.53 8.33 2w2lC1 ASN 160 HA -0.03 0.08 0.69 -0.75 4.76 4.75 2w2lC1 ASN 160 HB2 0.06 0.07 0.18 -0.04 2.88 3.15 2w2lC1 ASN 160 HB3 -0.02 -0.12 0.07 -0.04 2.79 2.68 2w2lC1 ASN 160 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 2w2lC1 ASN 160 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 2w2lC1 PRO 161 HA -1.42 0.07 0.43 -0.51 4.44 3.00 2w2lC1 PRO 161 HB2 -0.25 0.06 -0.07 -0.04 2.28 1.98 2w2lC1 PRO 161 HB3 -0.55 -0.05 -0.02 -0.04 2.02 1.35 2w2lC1 PRO 161 HG2 -0.15 -0.05 0.03 -0.04 2.03 1.82 2w2lC1 PRO 161 HG3 -0.36 0.05 -0.02 -0.04 2.03 1.67 2w2lC1 PRO 161 HD2 -0.13 0.02 0.23 -0.04 3.68 3.77 2w2lC1 PRO 161 HD3 -0.12 0.33 0.22 -0.04 3.65 4.03 2w2lC1 ARG 162 H -0.11 -0.06 -0.43 -0.55 8.46 7.31 2w2lC1 ARG 162 HA -0.08 0.08 0.08 -0.75 4.34 3.67 2w2lC1 ARG 162 HB2 -0.05 0.05 0.15 -0.04 1.90 2.01 2w2lC1 ARG 162 HB3 -0.04 -0.09 0.09 -0.04 1.80 1.73 2w2lC1 ARG 162 HG2 -0.05 0.03 -0.05 -0.04 1.67 1.55 2w2lC1 ARG 162 HG3 -0.04 0.03 0.12 -0.04 1.67 1.75 2w2lC1 ARG 162 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2w2lC1 ARG 162 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 2w2lC1 GLY 163 H -0.07 0.79 0.26 -0.55 8.43 8.86 2w2lC1 GLY 163 HA2 -0.10 -0.04 0.41 -0.51 4.01 3.77 2w2lC1 GLY 163 HA3 -0.19 0.04 0.35 -0.51 4.01 3.70 2w2lC1 HIS 164 H -0.09 0.57 -0.40 -0.55 8.41 7.93 2w2lC1 HIS 164 HA 0.00 0.08 0.75 -0.75 4.63 4.71 2w2lC1 HIS 164 HB2 -0.07 0.11 0.04 -0.04 3.26 3.30 2w2lC1 HIS 164 HB3 0.17 -0.12 0.10 -0.04 3.20 3.31 2w2lC1 HIS 164 HD2 -0.02 -0.04 0.05 -0.04 6.97 6.92 2w2lC1 HIS 164 HE1 -0.05 -0.06 0.02 -0.04 7.75 7.62 2w2lC1 VAL 165 H 0.16 0.15 0.23 -0.55 8.24 8.23 2w2lC1 VAL 165 HA 0.06 0.20 0.72 -0.75 4.13 4.35 2w2lC1 VAL 165 HB 0.07 0.03 0.27 -0.04 2.12 2.45 2w2lC1 VAL 165 HG13 0.06 -0.04 -0.36 -0.04 0.97 0.58 2w2lC1 VAL 165 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 2w2lC1 LEU 166 H 0.07 0.89 0.41 -0.55 8.37 9.19 2w2lC1 LEU 166 HA 0.12 0.22 1.01 -0.75 4.35 4.95 2w2lC1 LEU 166 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 2w2lC1 LEU 166 HB3 0.05 -0.03 0.12 -0.04 1.64 1.74 2w2lC1 LEU 166 HG 0.07 -0.04 -0.26 -0.04 1.64 1.37 2w2lC1 LEU 166 HD13 0.12 0.02 -0.12 -0.04 0.93 0.90 2w2lC1 LEU 166 HD23 0.04 -0.04 -0.15 -0.04 0.89 0.70 2w2lC1 GLY 167 H 0.09 0.83 0.36 -0.55 8.43 9.16 2w2lC1 GLY 167 HA2 0.10 0.32 0.87 -0.51 4.01 4.79 2w2lC1 GLY 167 HA3 0.10 0.01 0.30 -0.51 4.01 3.91 2w2lC1 ALA 168 H 0.13 0.74 0.42 -0.55 8.40 9.15 2w2lC1 ALA 168 HA 0.08 0.12 0.76 -0.75 4.34 4.54 2w2lC1 ALA 168 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 2w2lC1 VAL 169 H 0.06 0.74 0.36 -0.55 8.24 8.86 2w2lC1 VAL 169 HA 0.18 0.07 0.86 -0.75 4.13 4.48 2w2lC1 VAL 169 HB -0.01 -0.10 0.24 -0.04 2.12 2.21 2w2lC1 VAL 169 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.83 2w2lC1 VAL 169 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 2w2lC1 GLY 170 H 0.16 0.68 0.20 -0.55 8.43 8.93 2w2lC1 GLY 170 HA2 0.04 -0.11 0.49 -0.51 4.01 3.92 2w2lC1 GLY 170 HA3 0.04 0.14 0.73 -0.51 4.01 4.41 2w2lC1 LEU 171 H -0.00 0.10 0.01 -0.55 8.37 7.93 2w2lC1 LEU 171 HA -0.06 0.16 0.68 -0.75 4.35 4.39 2w2lC1 LEU 171 HB2 -0.15 0.08 -0.33 -0.04 1.64 1.20 2w2lC1 LEU 171 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 2w2lC1 LEU 171 HG -0.22 -0.05 -0.05 -0.04 1.64 1.27 2w2lC1 LEU 171 HD13 -0.17 0.01 -0.17 -0.04 0.93 0.56 2w2lC1 LEU 171 HD23 -0.96 0.01 -0.13 -0.04 0.89 -0.23 2w2lC1 GLY 172 H -0.02 0.18 -0.06 -0.55 8.43 7.99 2w2lC1 GLY 172 HA2 -0.03 0.25 0.68 -0.51 4.01 4.40 2w2lC1 GLY 172 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 2w2lC1 ALA 173 H -0.01 0.20 0.13 -0.55 8.40 8.18 2w2lC1 ALA 173 HA -0.02 0.16 0.42 -0.75 4.34 4.15 2w2lC1 ALA 173 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2w2lC1 ILE 174 H 0.00 0.06 -0.22 -0.55 8.25 7.54 2w2lC1 ILE 174 HA 0.00 0.09 0.35 -0.75 4.18 3.88 2w2lC1 ILE 174 HB 0.01 -0.00 0.00 -0.04 1.89 1.86 2w2lC1 ILE 174 HG12 0.02 -0.01 -0.07 -0.04 1.49 1.39 2w2lC1 ILE 174 HG13 0.02 -0.09 -0.02 -0.04 1.21 1.07 2w2lC1 ILE 174 HG23 0.01 0.03 -0.24 -0.04 0.93 0.70 2w2lC1 ILE 174 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2w2lC1 GLN 175 H -0.01 -0.00 -0.25 -0.55 8.47 7.66 2w2lC1 GLN 175 HA -0.01 0.05 0.33 -0.75 4.36 3.98 2w2lC1 GLN 175 HB2 -0.01 -0.00 -0.01 -0.04 2.15 2.09 2w2lC1 GLN 175 HB3 -0.03 -0.04 -0.02 -0.04 2.02 1.89 2w2lC1 GLN 175 HG2 -0.02 0.19 0.04 -0.04 2.40 2.57 2w2lC1 GLN 175 HG3 -0.02 -0.11 -0.03 -0.04 2.39 2.20 2w2lC1 GLN 175 HE21 0.02 0.07 -0.09 -0.04 6.97 6.93 2w2lC1 GLN 175 HE22 0.03 0.59 -0.09 -0.04 7.69 8.18 2w2lC1 LYS 176 H -0.03 0.74 -0.26 -0.55 8.42 8.32 2w2lC1 LYS 176 HA -0.07 0.07 0.42 -0.75 4.32 3.99 2w2lC1 LYS 176 HB2 -0.03 0.04 0.05 -0.04 1.87 1.89 2w2lC1 LYS 176 HB3 -0.04 -0.00 -0.04 -0.04 1.79 1.67 2w2lC1 LYS 176 HG2 -0.10 0.01 -0.08 -0.04 1.46 1.25 2w2lC1 LYS 176 HG3 -0.07 0.12 -0.31 -0.04 1.46 1.16 2w2lC1 LYS 176 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 2w2lC1 LYS 176 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.52 2w2lC1 LYS 176 HE2 -0.06 0.07 -0.14 -0.04 2.99 2.83 2w2lC1 LYS 176 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 2w2lC1 GLU 177 H -0.02 0.36 -0.27 -0.55 8.60 8.13 2w2lC1 GLU 177 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2w2lC1 GLU 177 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 2w2lC1 GLU 177 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.91 2w2lC1 GLU 177 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2w2lC1 GLU 177 HG3 -0.01 -0.08 -0.09 -0.04 2.34 2.12 2w2lC1 ILE 178 H -0.01 0.42 -0.07 -0.55 8.25 8.04 2w2lC1 ILE 178 HA 0.00 0.04 0.39 -0.75 4.18 3.86 2w2lC1 ILE 178 HB 0.00 0.08 0.14 -0.04 1.89 2.07 2w2lC1 ILE 178 HG12 0.01 0.04 0.09 -0.04 1.49 1.59 2w2lC1 ILE 178 HG13 0.00 0.15 0.07 -0.04 1.21 1.39 2w2lC1 ILE 178 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 2w2lC1 ILE 178 HD13 0.01 -0.04 -0.18 -0.04 0.88 0.63 2w2lC1 ALA 179 H -0.02 0.79 -0.04 -0.55 8.40 8.58 2w2lC1 ALA 179 HA -0.03 0.04 0.35 -0.75 4.34 3.95 2w2lC1 ALA 179 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 2w2lC1 ARG 180 H -0.04 0.51 -0.28 -0.55 8.46 8.10 2w2lC1 ARG 180 HA -0.15 0.04 0.18 -0.75 4.34 3.66 2w2lC1 ARG 180 HB2 -0.01 0.05 0.09 -0.04 1.90 1.99 2w2lC1 ARG 180 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 2w2lC1 ARG 180 HG2 0.13 -0.01 -0.16 -0.04 1.67 1.59 2w2lC1 ARG 180 HG3 0.17 0.02 0.01 -0.04 1.67 1.83 2w2lC1 ARG 180 HD2 0.08 0.01 -0.05 -0.04 3.22 3.22 2w2lC1 ARG 180 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 2w2lC1 LYS 181 H -0.01 0.52 -0.21 -0.55 8.42 8.16 2w2lC1 LYS 181 HA 0.02 0.01 0.53 -0.75 4.32 4.13 2w2lC1 LYS 181 HB2 0.01 0.11 0.07 -0.04 1.87 2.02 2w2lC1 LYS 181 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 2w2lC1 LYS 181 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 2w2lC1 LYS 181 HG3 0.01 0.10 0.07 -0.04 1.46 1.59 2w2lC1 LYS 181 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.45 2w2lC1 LYS 181 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.53 2w2lC1 LYS 181 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2w2lC1 LYS 181 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2w2lC1 ALA 182 H -0.02 0.57 -0.12 -0.55 8.40 8.28 2w2lC1 ALA 182 HA -0.01 0.02 0.57 -0.75 4.34 4.16 2w2lC1 ALA 182 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 2w2lC1 VAL 183 H -0.10 0.86 0.00 -0.55 8.24 8.45 2w2lC1 VAL 183 HA -0.08 0.24 0.51 -0.75 4.13 4.05 2w2lC1 VAL 183 HB -0.36 -0.05 0.12 -0.04 2.12 1.79 2w2lC1 VAL 183 HG13 -0.22 0.04 -0.11 -0.04 0.97 0.63 2w2lC1 VAL 183 HG23 -0.09 0.07 -0.05 -0.04 0.95 0.83 2w2lC1 HIS 184 H -0.16 0.53 0.08 -0.55 8.41 8.31 2w2lC1 HIS 184 HA -0.01 0.09 0.13 -0.75 4.63 4.09 2w2lC1 HIS 184 HB2 -0.01 0.07 0.15 -0.04 3.26 3.43 2w2lC1 HIS 184 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 2w2lC1 HIS 184 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 2w2lC1 HIS 184 HE1 -0.01 -0.11 -0.07 -0.04 7.75 7.52 2w2lC1 GLY 185 H 0.04 0.12 -0.21 -0.55 8.43 7.83 2w2lC1 GLY 185 HA2 0.03 0.03 0.52 -0.51 4.01 4.08 2w2lC1 GLY 185 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 2w2lC1 LEU 186 H -0.01 0.26 -0.13 -0.55 8.37 7.94 2w2lC1 LEU 186 HA -0.02 0.07 0.28 -0.75 4.35 3.93 2w2lC1 LEU 186 HB2 -0.04 0.19 0.15 -0.04 1.64 1.90 2w2lC1 LEU 186 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 2w2lC1 LEU 186 HG -0.01 0.04 0.01 -0.04 1.64 1.63 2w2lC1 LEU 186 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 2w2lC1 LEU 186 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2w2lC1 GLY 187 H -0.02 0.31 -0.30 -0.55 8.43 7.87 2w2lC1 GLY 187 HA2 -0.01 0.14 0.29 -0.51 4.01 3.91 2w2lC1 GLY 187 HA3 -0.03 -0.03 0.54 -0.51 4.01 3.97 2w2lC1 MET 188 H -0.04 0.48 0.08 -0.55 8.47 8.43 2w2lC1 MET 188 HA -0.04 0.16 0.58 -0.75 4.52 4.47 2w2lC1 MET 188 HB2 -0.02 -0.16 -0.23 -0.04 2.15 1.69 2w2lC1 MET 188 HB3 0.01 0.07 0.02 -0.04 2.03 2.10 2w2lC1 MET 188 HG2 -0.12 0.21 -0.30 -0.04 2.63 2.38 2w2lC1 MET 188 HG3 -0.07 0.00 -0.15 -0.04 2.56 2.30 2w2lC1 MET 188 HE3 0.16 0.03 -0.31 -0.04 2.10 1.93 2w2lC1 LYS 189 H 0.00 0.65 0.17 -0.55 8.42 8.69 2w2lC1 LYS 189 HA -0.01 0.17 0.86 -0.75 4.32 4.59 2w2lC1 LYS 189 HB2 0.01 0.02 -0.04 -0.04 1.87 1.81 2w2lC1 LYS 189 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2w2lC1 LYS 189 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2w2lC1 LYS 189 HG3 -0.02 0.04 -0.13 -0.04 1.46 1.32 2w2lC1 LYS 189 HD2 -0.02 0.11 -0.03 -0.04 1.69 1.70 2w2lC1 LYS 189 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.55 2w2lC1 LYS 189 HE2 -0.05 0.05 0.07 -0.04 2.99 3.02 2w2lC1 LYS 189 HE3 -0.04 -0.04 0.05 -0.04 2.99 2.92 2w2lC1 LEU 190 H 0.01 0.32 0.16 -0.55 8.37 8.31 2w2lC1 LEU 190 HA 0.05 0.29 1.12 -0.75 4.35 5.05 2w2lC1 LEU 190 HB2 -0.01 -0.03 -0.06 -0.04 1.64 1.50 2w2lC1 LEU 190 HB3 0.00 0.19 0.05 -0.04 1.64 1.84 2w2lC1 LEU 190 HG 0.10 -0.07 -0.39 -0.04 1.64 1.23 2w2lC1 LEU 190 HD13 0.03 0.03 -0.06 -0.04 0.93 0.89 2w2lC1 LEU 190 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.61 2w2lC1 VAL 191 H 0.08 0.59 0.30 -0.55 8.24 8.66 2w2lC1 VAL 191 HA 0.12 0.15 0.71 -0.75 4.13 4.36 2w2lC1 VAL 191 HB 0.04 0.06 0.20 -0.04 2.12 2.38 2w2lC1 VAL 191 HG13 0.04 0.01 -0.16 -0.04 0.97 0.83 2w2lC1 VAL 191 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 2w2lC1 TYR 192 H 0.11 0.53 0.21 -0.55 8.29 8.60 2w2lC1 TYR 192 HA 0.06 0.26 1.06 -0.75 4.56 5.19 2w2lC1 TYR 192 HB2 0.02 0.07 -0.04 -0.04 3.06 3.07 2w2lC1 TYR 192 HB3 0.01 -0.01 -0.20 -0.04 2.98 2.75 2w2lC1 TYR 192 HD2 -0.03 0.01 -0.47 -0.04 7.15 6.62 2w2lC1 TYR 192 HE2 -0.04 0.11 -0.23 -0.04 6.85 6.65 2w2lC1 TYR 193 H 0.25 0.66 0.36 -0.55 8.29 9.00 2w2lC1 TYR 193 HA -0.15 0.29 0.70 -0.75 4.56 4.65 2w2lC1 TYR 193 HB2 -0.01 0.03 -0.10 -0.04 3.06 2.94 2w2lC1 TYR 193 HB3 0.04 -0.02 0.04 -0.04 2.98 3.00 2w2lC1 TYR 193 HD2 -0.01 0.03 -0.33 -0.04 7.15 6.80 2w2lC1 TYR 193 HE2 -0.00 0.09 -0.07 -0.04 6.85 6.83 2w2lC1 ASP 194 H -0.75 0.42 0.04 -0.55 8.40 7.56 2w2lC1 ASP 194 HA -0.32 -0.05 0.48 -0.75 4.63 3.99 2w2lC1 ASP 194 HB2 0.18 0.05 -0.24 -0.04 2.71 2.66 2w2lC1 ASP 194 HB3 0.11 0.35 -0.05 -0.04 2.70 3.08 2w2lC1 VAL 195 H -0.18 0.08 0.12 -0.55 8.24 7.71 2w2lC1 VAL 195 HA -0.15 0.09 0.34 -0.75 4.13 3.66 2w2lC1 VAL 195 HB -0.02 0.06 0.12 -0.04 2.12 2.23 2w2lC1 VAL 195 HG13 0.04 -0.01 0.06 -0.04 0.97 1.01 2w2lC1 VAL 195 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.81 2w2lC1 ALA 196 H -0.07 0.00 -0.60 -0.55 8.40 7.19 2w2lC1 ALA 196 HA -0.03 0.21 0.71 -0.75 4.34 4.48 2w2lC1 ALA 196 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 2w2lC1 PRO 197 HA 0.15 0.07 0.36 -0.51 4.44 4.50 2w2lC1 PRO 197 HB2 0.05 0.13 0.00 -0.04 2.28 2.42 2w2lC1 PRO 197 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2w2lC1 PRO 197 HG2 0.02 -0.00 -0.02 -0.04 2.03 1.98 2w2lC1 PRO 197 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2w2lC1 PRO 197 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2w2lC1 PRO 197 HD3 -0.01 0.17 0.13 -0.04 3.65 3.91 2w2lC1 ALA 198 H 0.23 0.13 0.11 -0.55 8.40 8.33 2w2lC1 ALA 198 HA -0.04 0.13 0.76 -0.75 4.34 4.43 2w2lC1 ALA 198 HB3 -0.19 0.00 -0.01 -0.04 1.41 1.18 2w2lC1 ASP 199 H -0.02 0.10 0.08 -0.55 8.40 8.01 2w2lC1 ASP 199 HA 0.01 0.16 0.41 -0.75 4.63 4.45 2w2lC1 ASP 199 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 2w2lC1 ASP 199 HB3 -0.01 0.11 0.11 -0.04 2.70 2.88 2w2lC1 ALA 200 H 0.01 0.19 0.17 -0.55 8.40 8.22 2w2lC1 ALA 200 HA 0.02 0.15 0.44 -0.75 4.34 4.19 2w2lC1 ALA 200 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2w2lC1 GLU 201 H 0.00 0.09 -0.13 -0.55 8.60 8.01 2w2lC1 GLU 201 HA 0.01 0.12 0.50 -0.75 4.29 4.16 2w2lC1 GLU 201 HB2 0.00 -0.06 0.12 -0.04 2.09 2.10 2w2lC1 GLU 201 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 2w2lC1 GLU 201 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2w2lC1 GLU 201 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2w2lC1 THR 202 H -0.01 0.07 -0.31 -0.55 8.28 7.48 2w2lC1 THR 202 HA -0.01 0.13 0.59 -0.75 4.39 4.34 2w2lC1 THR 202 HB -0.05 0.06 -0.00 -0.04 4.32 4.28 2w2lC1 THR 202 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.08 2w2lC1 GLU 203 H -0.00 0.47 -0.19 -0.55 8.60 8.33 2w2lC1 GLU 203 HA -0.00 0.04 0.52 -0.75 4.29 4.10 2w2lC1 GLU 203 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2w2lC1 GLU 203 HB3 0.05 0.08 0.01 -0.04 1.99 2.08 2w2lC1 GLU 203 HG2 0.12 -0.02 -0.01 -0.04 2.34 2.39 2w2lC1 GLU 203 HG3 0.06 -0.06 -0.10 -0.04 2.34 2.19 2w2lC1 LYS 204 H 0.01 0.39 -0.17 -0.55 8.42 8.10 2w2lC1 LYS 204 HA 0.02 0.08 0.35 -0.75 4.32 4.02 2w2lC1 LYS 204 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 2w2lC1 LYS 204 HB3 0.01 0.00 0.19 -0.04 1.79 1.96 2w2lC1 LYS 204 HG2 0.02 0.05 -0.27 -0.04 1.46 1.22 2w2lC1 LYS 204 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.43 2w2lC1 LYS 204 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2w2lC1 LYS 204 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 2w2lC1 LYS 204 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2w2lC1 LYS 204 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 2w2lC1 ALA 205 H 0.02 0.45 -0.12 -0.55 8.40 8.20 2w2lC1 ALA 205 HA 0.07 0.05 0.43 -0.75 4.34 4.14 2w2lC1 ALA 205 HB3 0.06 -0.02 0.09 -0.04 1.41 1.50 2w2lC1 LEU 206 H 0.01 0.29 -0.35 -0.55 8.37 7.77 2w2lC1 LEU 206 HA -0.13 0.14 0.53 -0.75 4.35 4.13 2w2lC1 LEU 206 HB2 -0.05 0.03 -0.04 -0.04 1.64 1.53 2w2lC1 LEU 206 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 2w2lC1 LEU 206 HG -0.04 0.06 0.02 -0.04 1.64 1.65 2w2lC1 LEU 206 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.71 2w2lC1 LEU 206 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.61 2w2lC1 GLY 207 H 0.02 0.21 -0.48 -0.55 8.43 7.64 2w2lC1 GLY 207 HA2 0.03 -0.00 0.31 -0.51 4.01 3.83 2w2lC1 GLY 207 HA3 0.02 0.01 0.48 -0.51 4.01 4.01 2w2lC1 ALA 208 H 0.03 0.50 0.07 -0.55 8.40 8.45 2w2lC1 ALA 208 HA 0.08 0.22 0.36 -0.75 4.34 4.24 2w2lC1 ALA 208 HB3 0.05 -0.06 -0.06 -0.04 1.41 1.30 2w2lC1 GLU 209 H 0.12 0.61 0.31 -0.55 8.60 9.09 2w2lC1 GLU 209 HA 0.06 0.13 1.06 -0.75 4.29 4.79 2w2lC1 GLU 209 HB2 0.04 0.07 0.03 -0.04 2.09 2.19 2w2lC1 GLU 209 HB3 0.04 0.03 0.25 -0.04 1.99 2.26 2w2lC1 GLU 209 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.11 2w2lC1 GLU 209 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 2w2lC1 ARG 210 H -0.06 0.17 0.11 -0.55 8.46 8.13 2w2lC1 ARG 210 HA -0.87 0.15 0.62 -0.75 4.34 3.49 2w2lC1 ARG 210 HB2 -0.76 -0.07 0.01 -0.04 1.90 1.04 2w2lC1 ARG 210 HB3 -0.21 -0.02 0.13 -0.04 1.80 1.66 2w2lC1 ARG 210 HG2 -0.24 -0.04 -0.47 -0.04 1.67 0.89 2w2lC1 ARG 210 HG3 -0.61 0.06 -0.04 -0.04 1.67 1.04 2w2lC1 ARG 210 HD2 -0.15 -0.10 -0.04 -0.04 3.22 2.90 2w2lC1 ARG 210 HD3 -0.12 -0.02 -0.09 -0.04 3.22 2.95 2w2lC1 VAL 211 H -0.20 0.67 0.37 -0.55 8.24 8.53 2w2lC1 VAL 211 HA -0.06 0.23 0.95 -0.75 4.13 4.50 2w2lC1 VAL 211 HB -0.01 -0.18 0.10 -0.04 2.12 1.99 2w2lC1 VAL 211 HG13 -0.02 0.06 -0.16 -0.04 0.97 0.80 2w2lC1 VAL 211 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2w2lC1 ASP 212 H 0.00 0.14 0.13 -0.55 8.40 8.13 2w2lC1 ASP 212 HA 0.06 0.19 0.55 -0.75 4.63 4.67 2w2lC1 ASP 212 HB2 0.02 -0.02 0.06 -0.04 2.71 2.72 2w2lC1 ASP 212 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 2w2lC1 SER 213 H 0.03 0.06 -0.10 -0.55 8.46 7.91 2w2lC1 SER 213 HA -0.18 0.27 0.89 -0.75 4.49 4.72 2w2lC1 SER 213 HB2 -0.09 -0.03 0.09 -0.04 3.95 3.88 2w2lC1 SER 213 HB3 -0.02 0.13 -0.29 -0.04 3.93 3.71 2w2lC1 LEU 214 H -0.29 0.22 0.14 -0.55 8.37 7.88 2w2lC1 LEU 214 HA -0.11 0.10 0.37 -0.75 4.35 3.96 2w2lC1 LEU 214 HB2 -0.05 -0.00 0.14 -0.04 1.64 1.69 2w2lC1 LEU 214 HB3 0.21 0.06 0.06 -0.04 1.64 1.93 2w2lC1 LEU 214 HG -0.56 -0.04 0.06 -0.04 1.64 1.06 2w2lC1 LEU 214 HD13 -0.13 0.04 0.04 -0.04 0.93 0.85 2w2lC1 LEU 214 HD23 -0.24 0.00 -0.05 -0.04 0.89 0.57 2w2lC1 GLU 215 H -0.08 0.06 -0.14 -0.55 8.60 7.89 2w2lC1 GLU 215 HA -0.22 0.15 0.42 -0.75 4.29 3.89 2w2lC1 GLU 215 HB2 -0.09 0.03 0.05 -0.04 2.09 2.04 2w2lC1 GLU 215 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.84 2w2lC1 GLU 215 HG2 -0.10 0.09 -0.02 -0.04 2.34 2.27 2w2lC1 GLU 215 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.24 2w2lC1 GLU 216 H -0.07 -0.01 -0.38 -0.55 8.60 7.60 2w2lC1 GLU 216 HA -0.06 0.17 0.41 -0.75 4.29 4.05 2w2lC1 GLU 216 HB2 -0.02 -0.12 0.11 -0.04 2.09 2.02 2w2lC1 GLU 216 HB3 -0.02 0.09 0.04 -0.04 1.99 2.05 2w2lC1 GLU 216 HG2 -0.03 0.13 -0.03 -0.04 2.34 2.36 2w2lC1 GLU 216 HG3 -0.04 -0.12 -0.02 -0.04 2.34 2.12 2w2lC1 LEU 217 H -0.02 0.38 -0.12 -0.55 8.37 8.06 2w2lC1 LEU 217 HA 0.02 0.06 0.31 -0.75 4.35 3.99 2w2lC1 LEU 217 HB2 0.10 -0.04 -0.03 -0.04 1.64 1.62 2w2lC1 LEU 217 HB3 0.13 0.06 0.05 -0.04 1.64 1.84 2w2lC1 LEU 217 HG 0.10 0.05 -0.18 -0.04 1.64 1.57 2w2lC1 LEU 217 HD13 0.13 0.01 -0.31 -0.04 0.93 0.71 2w2lC1 LEU 217 HD23 0.21 -0.03 -0.38 -0.04 0.89 0.65 2w2lC1 ALA 218 H -0.21 0.50 -0.18 -0.55 8.40 7.96 2w2lC1 ALA 218 HA -0.29 -0.04 0.28 -0.75 4.34 3.55 2w2lC1 ALA 218 HB3 -1.09 0.00 0.00 -0.04 1.41 0.28 2w2lC1 ARG 219 H -0.16 0.35 -0.29 -0.55 8.46 7.81 2w2lC1 ARG 219 HA -0.09 0.20 0.41 -0.75 4.34 4.10 2w2lC1 ARG 219 HB2 -0.10 0.11 0.18 -0.04 1.90 2.06 2w2lC1 ARG 219 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.64 2w2lC1 ARG 219 HG2 -0.05 -0.02 0.07 -0.04 1.67 1.63 2w2lC1 ARG 219 HG3 -0.07 0.20 0.11 -0.04 1.67 1.86 2w2lC1 ARG 219 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.10 2w2lC1 ARG 219 HD3 -0.05 -0.09 -0.02 -0.04 3.22 3.02 2w2lC1 ARG 220 H -0.04 0.36 -0.28 -0.55 8.46 7.94 2w2lC1 ARG 220 HA -0.01 0.11 0.59 -0.75 4.34 4.28 2w2lC1 ARG 220 HB2 0.01 0.01 0.03 -0.04 1.90 1.90 2w2lC1 ARG 220 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 2w2lC1 ARG 220 HG2 -0.02 0.07 -0.01 -0.04 1.67 1.67 2w2lC1 ARG 220 HG3 -0.01 -0.14 -0.07 -0.04 1.67 1.41 2w2lC1 ARG 220 HD2 -0.01 0.07 -0.04 -0.04 3.22 3.19 2w2lC1 ARG 220 HD3 -0.01 -0.09 -0.04 -0.04 3.22 3.04 2w2lC1 SER 221 H -0.01 0.33 -0.40 -0.55 8.46 7.83 2w2lC1 SER 221 HA 0.05 0.03 0.29 -0.75 4.49 4.11 2w2lC1 SER 221 HB2 0.02 0.13 0.03 -0.04 3.95 4.09 2w2lC1 SER 221 HB3 0.06 -0.15 -0.28 -0.04 3.93 3.52 2w2lC1 ASP 222 H 0.10 0.44 0.38 -0.55 8.40 8.77 2w2lC1 ASP 222 HA 0.00 0.22 0.94 -0.75 4.63 5.03 2w2lC1 ASP 222 HB2 0.27 0.01 0.15 -0.04 2.71 3.10 2w2lC1 ASP 222 HB3 0.04 0.06 0.15 -0.04 2.70 2.91 2w2lC1 CYS 223 H 0.09 0.34 0.28 -0.55 8.50 8.67 2w2lC1 CYS 223 HA -0.05 0.24 0.46 -0.75 4.58 4.48 2w2lC1 CYS 223 HB2 -0.32 0.20 -0.09 -0.04 2.97 2.72 2w2lC1 CYS 223 HB3 0.19 -0.03 -0.02 -0.04 2.97 3.07 2w2lC1 VAL 224 H 0.06 0.60 0.27 -0.55 8.24 8.62 2w2lC1 VAL 224 HA 0.10 0.23 0.94 -0.75 4.13 4.65 2w2lC1 VAL 224 HB 0.11 -0.14 0.22 -0.04 2.12 2.27 2w2lC1 VAL 224 HG13 0.09 -0.04 -0.17 -0.04 0.97 0.80 2w2lC1 VAL 224 HG23 0.27 0.05 0.01 -0.04 0.95 1.25 2w2lC1 SER 225 H 0.07 0.72 0.22 -0.55 8.46 8.92 2w2lC1 SER 225 HA 0.02 0.15 1.04 -0.75 4.49 4.95 2w2lC1 SER 225 HB2 0.04 0.05 -0.05 -0.04 3.95 3.95 2w2lC1 SER 225 HB3 0.04 0.01 0.05 -0.04 3.93 4.00 2w2lC1 VAL 226 H -0.02 0.64 0.25 -0.55 8.24 8.56 2w2lC1 VAL 226 HA -0.03 0.16 0.94 -0.75 4.13 4.44 2w2lC1 VAL 226 HB -0.06 -0.05 0.31 -0.04 2.12 2.28 2w2lC1 VAL 226 HG13 -0.08 -0.04 -0.07 -0.04 0.97 0.74 2w2lC1 VAL 226 HG23 -0.13 0.03 -0.02 -0.04 0.95 0.79 2w2lC1 SER 227 H -0.00 0.55 0.09 -0.55 8.46 8.55 2w2lC1 SER 227 HA -0.01 -0.02 0.53 -0.75 4.49 4.24 2w2lC1 SER 227 HB2 0.00 0.07 -0.25 -0.04 3.95 3.73 2w2lC1 SER 227 HB3 0.01 0.14 0.01 -0.04 3.93 4.04 2w2lC1 VAL 228 H -0.00 0.16 0.11 -0.55 8.24 7.96 2w2lC1 VAL 228 HA 0.01 0.15 0.87 -0.75 4.13 4.41 2w2lC1 VAL 228 HB 0.02 0.08 0.09 -0.04 2.12 2.27 2w2lC1 VAL 228 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 2w2lC1 VAL 228 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2w2lC1 PRO 229 HA 0.00 0.03 0.49 -0.51 4.44 4.46 2w2lC1 PRO 229 HB2 -0.06 0.08 -0.04 -0.04 2.28 2.21 2w2lC1 PRO 229 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 2w2lC1 PRO 229 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 2w2lC1 PRO 229 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 2w2lC1 PRO 229 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2w2lC1 PRO 229 HD3 0.00 0.10 0.16 -0.04 3.65 3.86 2w2lC1 TYR 230 H 0.05 0.10 0.13 -0.55 8.29 8.02 2w2lC1 TYR 230 HA -0.05 0.16 0.76 -0.75 4.56 4.68 2w2lC1 TYR 230 HB2 -0.05 -0.01 -0.03 -0.04 3.06 2.93 2w2lC1 TYR 230 HB3 -0.08 -0.04 0.11 -0.04 2.98 2.93 2w2lC1 TYR 230 HD2 -0.04 -0.00 -0.12 -0.04 7.15 6.95 2w2lC1 TYR 230 HE2 0.03 0.04 -0.16 -0.04 6.85 6.72 2w2lC1 MET 231 H -0.37 0.28 0.14 -0.55 8.47 7.98 2w2lC1 MET 231 HA -0.43 0.17 0.57 -0.75 4.52 4.07 2w2lC1 MET 231 HB2 -0.17 -0.02 0.08 -0.04 2.15 2.01 2w2lC1 MET 231 HB3 -0.19 0.16 -0.18 -0.04 2.03 1.78 2w2lC1 MET 231 HG2 -0.10 0.07 -0.33 -0.04 2.63 2.22 2w2lC1 MET 231 HG3 -0.11 -0.25 -0.15 -0.04 2.56 2.01 2w2lC1 MET 231 HE3 -0.05 0.00 -0.13 -0.04 2.10 1.89 2w2lC1 LYS 232 H -0.21 0.21 0.14 -0.55 8.42 8.01 2w2lC1 LYS 232 HA -0.17 0.09 0.44 -0.75 4.32 3.92 2w2lC1 LYS 232 HB2 -0.13 0.00 0.16 -0.04 1.87 1.86 2w2lC1 LYS 232 HB3 -0.09 0.03 0.05 -0.04 1.79 1.74 2w2lC1 LYS 232 HG2 -0.08 0.06 -0.01 -0.04 1.46 1.38 2w2lC1 LYS 232 HG3 -0.15 -0.00 0.10 -0.04 1.46 1.37 2w2lC1 LYS 232 HD2 -0.10 -0.01 0.04 -0.04 1.69 1.58 2w2lC1 LYS 232 HD3 -0.07 0.01 0.02 -0.04 1.68 1.59 2w2lC1 LYS 232 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.91 2w2lC1 LYS 232 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.87 2w2lC1 LEU 233 H -0.09 0.03 -0.26 -0.55 8.37 7.50 2w2lC1 LEU 233 HA -0.02 0.17 0.35 -0.75 4.35 4.10 2w2lC1 THR 234 H -0.07 0.18 -0.31 -0.55 8.28 7.53 2w2lC1 THR 234 HA 0.01 0.31 1.09 -0.75 4.39 5.04 2w2lC1 THR 234 HB 0.03 -0.07 0.15 -0.04 4.32 4.39 2w2lC1 THR 234 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2w2lC1 HIS 235 H 0.05 0.34 -0.17 -0.55 8.41 8.09 2w2lC1 HIS 235 HA 0.19 -0.06 0.37 -0.75 4.63 4.38 2w2lC1 HIS 235 HB2 -0.08 -0.07 0.05 -0.04 3.26 3.11 2w2lC1 HIS 235 HB3 -0.07 0.14 0.15 -0.04 3.20 3.38 2w2lC1 HIS 235 HD2 -0.25 0.02 -0.15 -0.04 6.97 6.54 2w2lC1 HIS 235 HE1 -0.15 -0.02 0.01 -0.04 7.75 7.54 2w2lC1 HIS 236 H -0.07 0.41 0.36 -0.55 8.41 8.57 2w2lC1 HIS 236 HA -0.18 -0.03 0.17 -0.75 4.63 3.83 2w2lC1 HIS 236 HB2 -0.04 0.21 -0.08 -0.04 3.26 3.31 2w2lC1 HIS 236 HB3 -0.06 -0.11 0.17 -0.04 3.20 3.15 2w2lC1 HIS 236 HD2 -0.45 0.48 -0.01 -0.04 6.97 6.94 2w2lC1 HIS 236 HE1 0.07 -0.01 0.02 -0.04 7.75 7.79 2w2lC1 LEU 237 H -0.03 0.32 -0.09 -0.55 8.37 8.02 2w2lC1 LEU 237 HA -0.05 0.07 0.35 -0.75 4.35 3.97 2w2lC1 LEU 237 HB2 -0.03 0.12 0.09 -0.04 1.64 1.78 2w2lC1 LEU 237 HB3 -0.11 -0.05 0.09 -0.04 1.64 1.52 2w2lC1 LEU 237 HG -0.13 -0.05 -0.02 -0.04 1.64 1.39 2w2lC1 LEU 237 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 2w2lC1 LEU 237 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 2w2lC1 ILE 238 H -0.21 0.49 0.01 -0.55 8.25 7.99 2w2lC1 ILE 238 HA -0.59 0.11 0.80 -0.75 4.18 3.75 2w2lC1 ILE 238 HB -0.34 -0.10 0.27 -0.04 1.89 1.68 2w2lC1 ILE 238 HG12 -0.37 -0.03 -0.10 -0.04 1.49 0.96 2w2lC1 ILE 238 HG13 -0.44 -0.02 -0.05 -0.04 1.21 0.66 2w2lC1 ILE 238 HG23 -0.87 0.01 -0.10 -0.04 0.93 -0.07 2w2lC1 ILE 238 HD13 -1.24 0.04 -0.11 -0.04 0.88 -0.47 2w2lC1 ASP 239 H -0.18 0.12 0.04 -0.55 8.40 7.83 2w2lC1 ASP 239 HA -0.11 0.08 0.74 -0.75 4.63 4.59 2w2lC1 ASP 239 HB2 -0.01 -0.20 0.20 -0.04 2.71 2.67 2w2lC1 ASP 239 HB3 -0.04 0.22 0.01 -0.04 2.70 2.84 2w2lC1 GLU 240 H 0.04 0.18 0.15 -0.55 8.60 8.42 2w2lC1 GLU 240 HA 0.21 0.13 0.39 -0.75 4.29 4.27 2w2lC1 GLU 240 HB2 0.05 -0.05 0.17 -0.04 2.09 2.22 2w2lC1 GLU 240 HB3 0.05 0.12 -0.13 -0.04 1.99 1.98 2w2lC1 GLU 240 HG2 0.09 0.07 0.04 -0.04 2.34 2.50 2w2lC1 GLU 240 HG3 0.06 -0.06 0.05 -0.04 2.34 2.35 2w2lC1 ALA 241 H 0.03 0.09 -0.05 -0.55 8.40 7.92 2w2lC1 ALA 241 HA 0.01 0.16 0.53 -0.75 4.34 4.29 2w2lC1 ALA 241 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2w2lC1 PHE 242 H 0.04 0.03 -0.37 -0.55 8.34 7.50 2w2lC1 PHE 242 HA -0.12 0.08 0.38 -0.75 4.62 4.20 2w2lC1 PHE 242 HB2 -0.20 0.01 0.12 -0.04 3.15 3.04 2w2lC1 PHE 242 HB3 -0.42 -0.01 0.15 -0.04 3.06 2.74 2w2lC1 PHE 242 HD2 -0.37 -0.03 -0.23 -0.04 7.28 6.61 2w2lC1 PHE 242 HE2 -0.10 0.03 -0.06 -0.04 7.38 7.22 2w2lC1 PHE 242 HZ -0.06 0.04 -0.11 -0.04 7.32 7.15 2w2lC1 PHE 243 H -0.04 0.36 -0.04 -0.55 8.34 8.08 2w2lC1 PHE 243 HA 0.05 0.08 0.35 -0.75 4.62 4.34 2w2lC1 PHE 243 HB2 0.03 -0.02 0.01 -0.04 3.15 3.13 2w2lC1 PHE 243 HB3 0.02 0.06 -0.08 -0.04 3.06 3.01 2w2lC1 PHE 243 HD2 0.07 0.01 -0.23 -0.04 7.28 7.09 2w2lC1 PHE 243 HE2 0.01 -0.05 -0.24 -0.04 7.38 7.06 2w2lC1 PHE 243 HZ -0.04 -0.06 -0.14 -0.04 7.32 7.04 2w2lC1 ALA 244 H 0.08 0.38 -0.29 -0.55 8.40 8.02 2w2lC1 ALA 244 HA 0.03 0.08 0.48 -0.75 4.34 4.17 2w2lC1 ALA 244 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2w2lC1 ALA 245 H -0.12 0.22 -0.28 -0.55 8.40 7.67 2w2lC1 ALA 245 HA -0.09 0.04 0.46 -0.75 4.34 3.99 2w2lC1 ALA 245 HB3 -0.23 -0.01 0.12 -0.04 1.41 1.26 2w2lC1 MET 246 H -0.14 0.09 -0.44 -0.55 8.47 7.43 2w2lC1 MET 246 HA -0.13 0.15 0.16 -0.75 4.52 3.94 2w2lC1 MET 246 HB2 0.03 0.09 0.02 -0.04 2.15 2.24 2w2lC1 MET 246 HB3 -0.00 0.12 0.00 -0.04 2.03 2.10 2w2lC1 MET 246 HG2 -0.16 0.07 0.03 -0.04 2.63 2.53 2w2lC1 MET 246 HG3 -0.33 0.03 -0.01 -0.04 2.56 2.21 2w2lC1 MET 246 HE3 0.11 0.05 -0.09 -0.04 2.10 2.13 2w2lC1 LYS 247 H -0.04 0.18 0.19 -0.55 8.42 8.19 2w2lC1 LYS 247 HA -0.02 0.01 0.53 -0.75 4.32 4.08 2w2lC1 LYS 247 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 2w2lC1 LYS 247 HB3 -0.01 0.09 0.07 -0.04 1.79 1.89 2w2lC1 LYS 247 HG2 -0.01 -0.09 0.11 -0.04 1.46 1.42 2w2lC1 LYS 247 HG3 -0.02 0.10 0.16 -0.04 1.46 1.66 2w2lC1 LYS 247 HD2 0.00 0.18 -0.05 -0.04 1.69 1.79 2w2lC1 LYS 247 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 2w2lC1 LYS 247 HE2 0.00 -0.09 0.02 -0.04 2.99 2.88 2w2lC1 LYS 247 HE3 -0.00 0.11 0.00 -0.04 2.99 3.06 2w2lC1 PRO 248 HA -0.02 0.11 0.70 -0.51 4.44 4.73 2w2lC1 PRO 248 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 2w2lC1 PRO 248 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2w2lC1 PRO 248 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 2w2lC1 PRO 248 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2w2lC1 PRO 248 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 2w2lC1 PRO 248 HD3 -0.02 0.15 0.25 -0.04 3.65 4.00 2w2lC1 GLY 249 H -0.02 0.39 0.24 -0.55 8.43 8.49 2w2lC1 GLY 249 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.72 2w2lC1 GLY 249 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.92 2w2lC1 SER 250 H -0.04 0.40 0.03 -0.55 8.46 8.31 2w2lC1 SER 250 HA -0.11 0.27 0.94 -0.75 4.49 4.84 2w2lC1 SER 250 HB2 -0.03 -0.17 0.11 -0.04 3.95 3.82 2w2lC1 SER 250 HB3 -0.03 0.08 0.04 -0.04 3.93 3.97 2w2lC1 ARG 251 H -0.08 0.27 0.18 -0.55 8.46 8.28 2w2lC1 ARG 251 HA -0.09 0.31 0.94 -0.75 4.34 4.74 2w2lC1 ARG 251 HB2 -0.32 -0.02 0.16 -0.04 1.90 1.68 2w2lC1 ARG 251 HB3 -0.23 -0.11 0.02 -0.04 1.80 1.44 2w2lC1 ARG 251 HG2 -0.30 0.04 -0.12 -0.04 1.67 1.25 2w2lC1 ARG 251 HG3 -0.29 -0.05 -0.40 -0.04 1.67 0.89 2w2lC1 ARG 251 HD2 -1.29 -0.01 -0.07 -0.04 3.22 1.82 2w2lC1 ARG 251 HD3 -1.04 -0.07 -0.30 -0.04 3.22 1.76 2w2lC1 ILE 252 H -0.04 0.42 0.33 -0.55 8.25 8.42 2w2lC1 ILE 252 HA 0.04 0.16 0.84 -0.75 4.18 4.46 2w2lC1 ILE 252 HB 0.16 0.11 -0.21 -0.04 1.89 1.92 2w2lC1 ILE 252 HG12 0.03 -0.04 -0.10 -0.04 1.49 1.34 2w2lC1 ILE 252 HG13 0.07 0.05 0.14 -0.04 1.21 1.43 2w2lC1 ILE 252 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 2w2lC1 ILE 252 HD13 0.10 -0.03 -0.08 -0.04 0.88 0.84 2w2lC1 VAL 253 H 0.01 0.72 0.42 -0.55 8.24 8.85 2w2lC1 VAL 253 HA -0.01 0.30 1.09 -0.75 4.13 4.76 2w2lC1 VAL 253 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 2w2lC1 VAL 253 HG13 0.00 0.01 -0.31 -0.04 0.97 0.63 2w2lC1 VAL 253 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2w2lC1 ASN 254 H -0.04 0.73 0.46 -0.55 8.53 9.13 2w2lC1 ASN 254 HA -0.05 0.18 0.99 -0.75 4.76 5.12 2w2lC1 ASN 254 HB2 -0.07 0.10 -0.06 -0.04 2.88 2.81 2w2lC1 ASN 254 HB3 -0.12 -0.02 0.23 -0.04 2.79 2.85 2w2lC1 ASN 254 HD21 -0.13 0.13 0.00 -0.04 7.03 6.99 2w2lC1 ASN 254 HD22 -0.12 0.08 0.02 -0.04 7.74 7.68 2w2lC1 THR 255 H -0.05 0.52 0.16 -0.55 8.28 8.36 2w2lC1 THR 255 HA -0.10 0.08 0.95 -0.75 4.39 4.57 2w2lC1 THR 255 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 2w2lC1 THR 255 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 2w2lC1 ALA 256 H -0.10 0.06 -0.14 -0.55 8.40 7.68 2w2lC1 ALA 256 HA -0.03 0.18 0.83 -0.75 4.34 4.56 2w2lC1 ALA 256 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 2w2lC1 ARG 257 H -0.12 0.30 0.12 -0.55 8.46 8.20 2w2lC1 ARG 257 HA -0.19 0.15 0.57 -0.75 4.34 4.11 2w2lC1 ARG 257 HB2 -0.12 0.00 -0.21 -0.04 1.90 1.54 2w2lC1 ARG 257 HB3 -0.53 -0.02 -0.07 -0.04 1.80 1.14 2w2lC1 ARG 257 HG2 -0.51 0.04 0.01 -0.04 1.67 1.17 2w2lC1 ARG 257 HG3 -0.17 -0.05 0.15 -0.04 1.67 1.56 2w2lC1 ARG 257 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 2w2lC1 ARG 257 HD3 0.03 0.02 0.04 -0.04 3.22 3.26 2w2lC1 GLY 258 H -0.22 0.20 0.01 -0.55 8.43 7.87 2w2lC1 GLY 258 HA2 -0.19 0.10 -0.17 -0.51 4.01 3.24 2w2lC1 GLY 258 HA3 -0.18 0.28 -0.43 -0.51 4.01 3.17 2w2lC1 PRO 259 HA -0.18 0.09 0.22 -0.51 4.44 4.06 2w2lC1 PRO 259 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.17 2w2lC1 PRO 259 HB3 -0.05 0.07 0.13 -0.04 2.02 2.12 2w2lC1 PRO 259 HG2 -0.27 0.05 0.05 -0.04 2.03 1.82 2w2lC1 PRO 259 HG3 -0.24 0.26 0.16 -0.04 2.03 2.18 2w2lC1 PRO 259 HD2 -0.82 0.04 -0.13 -0.04 3.68 2.73 2w2lC1 PRO 259 HD3 -0.33 0.04 0.11 -0.04 3.65 3.42 2w2lC1 VAL 260 H -0.18 0.28 -0.82 -0.55 8.24 6.98 2w2lC1 VAL 260 HA 0.02 0.12 0.50 -0.75 4.13 4.01 2w2lC1 VAL 260 HB -0.10 0.09 0.09 -0.04 2.12 2.16 2w2lC1 VAL 260 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 2w2lC1 VAL 260 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 2w2lC1 ILE 261 H -0.12 0.37 0.10 -0.55 8.25 8.05 2w2lC1 ILE 261 HA -0.17 0.19 0.97 -0.75 4.18 4.42 2w2lC1 ILE 261 HB -0.06 -0.03 0.07 -0.04 1.89 1.83 2w2lC1 ILE 261 HG12 -0.17 0.02 -0.04 -0.04 1.49 1.27 2w2lC1 ILE 261 HG13 -0.11 -0.10 0.00 -0.04 1.21 0.97 2w2lC1 ILE 261 HG23 0.09 0.04 -0.15 -0.04 0.93 0.87 2w2lC1 ILE 261 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 2w2lC1 SER 262 H -0.21 0.64 0.20 -0.55 8.46 8.54 2w2lC1 SER 262 HA -0.50 0.07 0.65 -0.75 4.49 3.96 2w2lC1 SER 262 HB2 -0.81 0.14 0.17 -0.04 3.95 3.41 2w2lC1 SER 262 HB3 -0.17 0.02 0.26 -0.04 3.93 4.00 2w2lC1 GLN 263 H -0.06 0.21 0.20 -0.55 8.47 8.27 2w2lC1 GLN 263 HA 0.02 0.14 0.50 -0.75 4.36 4.26 2w2lC1 GLN 263 HB2 0.07 0.01 0.17 -0.04 2.15 2.36 2w2lC1 GLN 263 HB3 0.21 -0.01 0.16 -0.04 2.02 2.34 2w2lC1 GLN 263 HG2 0.12 0.04 -0.21 -0.04 2.40 2.31 2w2lC1 GLN 263 HG3 0.09 0.02 0.02 -0.04 2.39 2.48 2w2lC1 GLN 263 HE21 0.20 0.06 -0.03 -0.04 6.97 7.15 2w2lC1 GLN 263 HE22 0.14 0.04 -0.03 -0.04 7.69 7.79 2w2lC1 ASP 264 H 0.07 0.15 -0.00 -0.55 8.40 8.07 2w2lC1 ASP 264 HA 0.03 0.10 0.45 -0.75 4.63 4.45 2w2lC1 ASP 264 HB2 0.03 -0.09 0.05 -0.04 2.71 2.66 2w2lC1 ASP 264 HB3 0.03 0.11 -0.11 -0.04 2.70 2.68 2w2lC1 ALA 265 H 0.01 0.03 -0.37 -0.55 8.40 7.52 2w2lC1 ALA 265 HA 0.06 0.10 0.35 -0.75 4.34 4.10 2w2lC1 ALA 265 HB3 0.20 0.04 -0.01 -0.04 1.41 1.60 2w2lC1 LEU 266 H 0.05 0.32 -0.36 -0.55 8.37 7.82 2w2lC1 LEU 266 HA -0.72 0.06 0.17 -0.75 4.35 3.11 2w2lC1 LEU 266 HB2 0.12 0.02 0.00 -0.04 1.64 1.74 2w2lC1 LEU 266 HB3 -0.00 0.02 0.22 -0.04 1.64 1.84 2w2lC1 LEU 266 HG -0.09 0.02 -0.32 -0.04 1.64 1.21 2w2lC1 LEU 266 HD13 -0.12 0.00 -0.08 -0.04 0.93 0.69 2w2lC1 LEU 266 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 2w2lC1 ILE 267 H -0.05 0.77 0.05 -0.55 8.25 8.47 2w2lC1 ILE 267 HA -0.07 0.03 0.33 -0.75 4.18 3.71 2w2lC1 ILE 267 HB -0.02 0.03 0.15 -0.04 1.89 2.00 2w2lC1 ILE 267 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.33 2w2lC1 ILE 267 HG13 -0.02 -0.01 -0.01 -0.04 1.21 1.13 2w2lC1 ILE 267 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2w2lC1 ILE 267 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.69 2w2lC1 ALA 268 H -0.07 0.53 -0.39 -0.55 8.40 7.92 2w2lC1 ALA 268 HA -0.05 -0.01 0.29 -0.75 4.34 3.81 2w2lC1 ALA 268 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2w2lC1 ALA 269 H -0.29 0.45 -0.25 -0.55 8.40 7.76 2w2lC1 ALA 269 HA -0.12 0.06 0.40 -0.75 4.34 3.93 2w2lC1 ALA 269 HB3 -0.45 0.01 0.01 -0.04 1.41 0.94 2w2lC1 LEU 270 H -0.20 0.43 -0.13 -0.55 8.37 7.92 2w2lC1 LEU 270 HA -0.10 0.21 0.63 -0.75 4.35 4.35 2w2lC1 LEU 270 HB2 -0.10 0.02 0.10 -0.04 1.64 1.61 2w2lC1 LEU 270 HB3 -0.07 0.00 -0.08 -0.04 1.64 1.45 2w2lC1 LEU 270 HG -0.14 -0.05 -0.16 -0.04 1.64 1.24 2w2lC1 LEU 270 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.60 2w2lC1 LEU 270 HD23 -0.04 0.03 -0.31 -0.04 0.89 0.53 2w2lC1 LYS 271 H -0.08 0.57 -0.03 -0.55 8.42 8.32 2w2lC1 LYS 271 HA -0.06 0.04 0.33 -0.75 4.32 3.88 2w2lC1 LYS 271 HB2 -0.05 0.03 0.10 -0.04 1.87 1.92 2w2lC1 LYS 271 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 2w2lC1 LYS 271 HG2 -0.05 -0.00 0.00 -0.04 1.46 1.38 2w2lC1 LYS 271 HG3 -0.05 0.05 0.00 -0.04 1.46 1.42 2w2lC1 LYS 271 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 2w2lC1 LYS 271 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2w2lC1 LYS 271 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2w2lC1 LYS 271 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2w2lC1 SER 272 H -0.06 0.27 -0.36 -0.55 8.46 7.77 2w2lC1 SER 272 HA -0.03 0.08 0.35 -0.75 4.49 4.13 2w2lC1 SER 272 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 2w2lC1 SER 272 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.90 2w2lC1 GLY 273 H -0.05 0.35 -0.47 -0.55 8.43 7.71 2w2lC1 GLY 273 HA2 -0.02 0.18 0.29 -0.51 4.01 3.94 2w2lC1 GLY 273 HA3 -0.02 0.06 0.57 -0.51 4.01 4.12 2w2lC1 LYS 274 H -0.04 0.01 -0.28 -0.55 8.42 7.55 2w2lC1 LYS 274 HA -0.02 0.02 0.63 -0.75 4.32 4.20 2w2lC1 LYS 274 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 2w2lC1 LYS 274 HB3 -0.05 -0.08 0.15 -0.04 1.79 1.78 2w2lC1 LYS 274 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.31 2w2lC1 LYS 274 HG3 -0.01 -0.10 -0.31 -0.04 1.46 1.00 2w2lC1 LYS 274 HD2 0.03 0.09 -0.16 -0.04 1.69 1.60 2w2lC1 LYS 274 HD3 -0.00 0.03 -0.18 -0.04 1.68 1.49 2w2lC1 LYS 274 HE2 -0.01 0.00 -0.28 -0.04 2.99 2.66 2w2lC1 LYS 274 HE3 -0.01 -0.17 -0.01 -0.04 2.99 2.76 2w2lC1 LEU 275 H -0.08 0.38 -0.19 -0.55 8.37 7.93 2w2lC1 LEU 275 HA -0.05 0.24 0.79 -0.75 4.35 4.59 2w2lC1 LEU 275 HB2 -0.13 -0.10 -0.24 -0.04 1.64 1.14 2w2lC1 LEU 275 HB3 -0.07 0.02 -0.14 -0.04 1.64 1.40 2w2lC1 LEU 275 HG -0.16 -0.05 -0.24 -0.04 1.64 1.14 2w2lC1 LEU 275 HD13 -0.25 -0.04 -0.16 -0.04 0.93 0.45 2w2lC1 LEU 275 HD23 0.08 0.02 -0.28 -0.04 0.89 0.67 2w2lC1 LEU 276 H -0.07 0.77 0.15 -0.55 8.37 8.67 2w2lC1 LEU 276 HA -0.02 0.07 0.70 -0.75 4.35 4.35 2w2lC1 LEU 276 HB2 -0.08 0.01 0.09 -0.04 1.64 1.62 2w2lC1 LEU 276 HB3 -0.13 0.09 0.00 -0.04 1.64 1.56 2w2lC1 LEU 276 HG -0.25 -0.11 -0.08 -0.04 1.64 1.16 2w2lC1 LEU 276 HD13 -0.10 -0.01 0.07 -0.04 0.93 0.84 2w2lC1 LEU 276 HD23 -0.19 0.02 -0.03 -0.04 0.89 0.64 2w2lC1 SER 277 H -0.08 0.29 0.10 -0.55 8.46 8.22 2w2lC1 SER 277 HA -0.01 0.07 0.70 -0.75 4.49 4.50 2w2lC1 SER 277 HB2 -0.07 0.03 0.21 -0.04 3.95 4.07 2w2lC1 SER 277 HB3 -0.16 0.06 -0.12 -0.04 3.93 3.67 2w2lC1 ALA 278 H -0.02 0.42 0.43 -0.55 8.40 8.68 2w2lC1 ALA 278 HA -0.03 0.27 0.99 -0.75 4.34 4.82 2w2lC1 ALA 278 HB3 -0.02 -0.04 0.00 -0.04 1.41 1.31 2w2lC1 GLY 279 H -0.01 0.35 0.30 -0.55 8.43 8.52 2w2lC1 GLY 279 HA2 0.02 0.36 0.89 -0.51 4.01 4.76 2w2lC1 GLY 279 HA3 0.00 0.01 0.41 -0.51 4.01 3.92 2w2lC1 LEU 280 H 0.01 0.77 0.37 -0.55 8.37 8.98 2w2lC1 LEU 280 HA -0.12 0.06 1.14 -0.75 4.35 4.67 2w2lC1 LEU 280 HB2 -0.05 0.02 0.20 -0.04 1.64 1.76 2w2lC1 LEU 280 HB3 -0.43 0.16 0.07 -0.04 1.64 1.40 2w2lC1 LEU 280 HG -0.02 0.02 -0.13 -0.04 1.64 1.46 2w2lC1 LEU 280 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2w2lC1 LEU 280 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.77 2w2lC1 ASP 281 H -0.14 0.64 0.38 -0.55 8.40 8.73 2w2lC1 ASP 281 HA 0.01 0.12 0.94 -0.75 4.63 4.94 2w2lC1 ASP 281 HB2 -0.00 0.08 0.02 -0.04 2.71 2.77 2w2lC1 ASP 281 HB3 -0.09 0.05 0.16 -0.04 2.70 2.78 2w2lC1 VAL 282 H -0.34 0.22 0.16 -0.55 8.24 7.74 2w2lC1 VAL 282 HA -0.27 0.23 0.87 -0.75 4.13 4.20 2w2lC1 VAL 282 HB -0.28 -0.17 -0.09 -0.04 2.12 1.54 2w2lC1 VAL 282 HG13 -0.72 0.07 -0.30 -0.04 0.97 -0.02 2w2lC1 VAL 282 HG23 -0.23 0.02 -0.46 -0.04 0.95 0.24 2w2lC1 HIS 283 H -0.03 0.23 0.18 -0.55 8.41 8.24 2w2lC1 HIS 283 HA -0.05 0.22 0.84 -0.75 4.63 4.89 2w2lC1 HIS 283 HB2 0.02 -0.01 -0.08 -0.04 3.26 3.15 2w2lC1 HIS 283 HB3 0.03 -0.00 -0.01 -0.04 3.20 3.17 2w2lC1 HIS 283 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.77 2w2lC1 HIS 283 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 2w2lC1 GLU 284 H -0.03 0.20 0.15 -0.55 8.60 8.38 2w2lC1 GLU 284 HA -0.28 -0.04 0.23 -0.75 4.29 3.45 2w2lC1 GLU 284 HB2 -0.21 0.14 0.10 -0.04 2.09 2.08 2w2lC1 GLU 284 HB3 -0.37 -0.03 0.11 -0.04 1.99 1.67 2w2lC1 GLU 284 HG2 -1.85 0.06 -0.07 -0.04 2.34 0.44 2w2lC1 GLU 284 HG3 -0.47 -0.01 0.08 -0.04 2.34 1.91 2w2lC1 PHE 285 H 0.13 0.09 -0.28 -0.55 8.34 7.72 2w2lC1 PHE 285 HA 0.05 0.26 0.85 -0.75 4.62 5.03 2w2lC1 PHE 285 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 2w2lC1 PHE 285 HB3 0.04 0.04 0.12 -0.04 3.06 3.23 2w2lC1 PHE 285 HD2 0.05 0.02 -0.04 -0.04 7.28 7.26 2w2lC1 PHE 285 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 2w2lC1 PHE 285 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 2w2lC1 GLU 286 H 0.08 0.24 -0.35 -0.55 8.60 8.03 2w2lC1 GLU 286 HA 0.10 -0.00 0.22 -0.75 4.29 3.85 2w2lC1 GLU 286 HB2 0.09 0.09 0.16 -0.04 2.09 2.39 2w2lC1 GLU 286 HB3 0.11 0.04 -0.03 -0.04 1.99 2.07 2w2lC1 GLU 286 HG2 0.15 0.09 -0.04 -0.04 2.34 2.50 2w2lC1 GLU 286 HG3 0.20 -0.00 -0.00 -0.04 2.34 2.49 2w2lC1 PRO 287 HA 0.05 -0.03 0.24 -0.51 4.44 4.19 2w2lC1 PRO 287 HB2 0.02 0.04 0.08 -0.04 2.28 2.39 2w2lC1 PRO 287 HB3 0.04 0.01 0.08 -0.04 2.02 2.12 2w2lC1 PRO 287 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 2w2lC1 PRO 287 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 2w2lC1 PRO 287 HD2 0.07 0.13 0.32 -0.04 3.68 4.16 2w2lC1 PRO 287 HD3 0.07 0.08 0.15 -0.04 3.65 3.91 2w2lC1 GLN 288 H 0.09 0.66 0.12 -0.55 8.47 8.78 2w2lC1 GLN 288 HA 0.01 0.12 0.75 -0.75 4.36 4.50 2w2lC1 GLN 288 HB2 0.04 0.02 0.06 -0.04 2.15 2.22 2w2lC1 GLN 288 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 2w2lC1 GLN 288 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 2w2lC1 GLN 288 HG3 0.03 -0.04 -0.41 -0.04 2.39 1.93 2w2lC1 GLN 288 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.93 2w2lC1 GLN 288 HE22 -0.00 0.53 0.03 -0.04 7.69 8.21 2w2lC1 VAL 289 H -0.04 0.23 0.09 -0.55 8.24 7.96 2w2lC1 VAL 289 HA -0.12 -0.02 0.44 -0.75 4.13 3.67 2w2lC1 VAL 289 HB -0.07 0.03 -0.04 -0.04 2.12 2.00 2w2lC1 VAL 289 HG13 -0.08 0.04 -0.13 -0.04 0.97 0.76 2w2lC1 VAL 289 HG23 -0.32 0.03 -0.10 -0.04 0.95 0.52 2w2lC1 SER 290 H 0.09 0.07 0.08 -0.55 8.46 8.16 2w2lC1 SER 290 HA 0.05 0.09 0.41 -0.75 4.49 4.29 2w2lC1 SER 290 HB2 0.11 0.02 0.10 -0.04 3.95 4.14 2w2lC1 SER 290 HB3 0.07 0.05 0.13 -0.04 3.93 4.13 2w2lC1 LYS 291 H 0.00 0.16 0.20 -0.55 8.42 8.23 2w2lC1 LYS 291 HA -0.00 0.15 0.57 -0.75 4.32 4.29 2w2lC1 LYS 291 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.90 2w2lC1 LYS 291 HB3 -0.01 0.07 0.02 -0.04 1.79 1.82 2w2lC1 LYS 291 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2w2lC1 LYS 291 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.42 2w2lC1 LYS 291 HD2 -0.01 0.20 0.03 -0.04 1.69 1.87 2w2lC1 LYS 291 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 2w2lC1 LYS 291 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2w2lC1 LYS 291 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2w2lC1 GLU 292 H -0.00 0.02 -0.07 -0.55 8.60 8.00 2w2lC1 GLU 292 HA -0.02 0.19 0.52 -0.75 4.29 4.23 2w2lC1 GLU 292 HB2 -0.00 -0.12 0.03 -0.04 2.09 1.95 2w2lC1 GLU 292 HB3 -0.02 0.11 -0.06 -0.04 1.99 1.98 2w2lC1 GLU 292 HG2 -0.02 0.09 0.00 -0.04 2.34 2.38 2w2lC1 GLU 292 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 2w2lC1 LEU 293 H 0.01 -0.05 -0.39 -0.55 8.37 7.39 2w2lC1 LEU 293 HA -0.01 0.15 0.42 -0.75 4.35 4.15 2w2lC1 LEU 293 HB2 0.04 0.04 -0.00 -0.04 1.64 1.67 2w2lC1 LEU 293 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 2w2lC1 LEU 293 HG 0.02 -0.14 -0.04 -0.04 1.64 1.45 2w2lC1 LEU 293 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 2w2lC1 LEU 293 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 2w2lC1 ILE 294 H 0.00 0.19 -0.31 -0.55 8.25 7.58 2w2lC1 ILE 294 HA 0.00 0.06 0.32 -0.75 4.18 3.80 2w2lC1 ILE 294 HB -0.01 0.06 0.11 -0.04 1.89 2.02 2w2lC1 ILE 294 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.39 2w2lC1 ILE 294 HG13 0.00 0.15 -0.01 -0.04 1.21 1.32 2w2lC1 ILE 294 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 2w2lC1 ILE 294 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2w2lC1 GLU 295 H -0.02 0.27 -0.35 -0.55 8.60 7.95 2w2lC1 GLU 295 HA -0.03 0.04 0.35 -0.75 4.29 3.90 2w2lC1 GLU 295 HB2 -0.03 0.08 0.08 -0.04 2.09 2.19 2w2lC1 GLU 295 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 2w2lC1 GLU 295 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.27 2w2lC1 GLU 295 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 2w2lC1 MET 296 H -0.04 0.50 -0.79 -0.55 8.47 7.60 2w2lC1 MET 296 HA -0.13 0.13 0.85 -0.75 4.52 4.62 2w2lC1 MET 296 HB2 -0.05 0.06 0.12 -0.04 2.15 2.23 2w2lC1 MET 296 HB3 -0.09 -0.06 -0.02 -0.04 2.03 1.82 2w2lC1 MET 296 HG2 -0.08 0.03 -0.12 -0.04 2.63 2.42 2w2lC1 MET 296 HG3 -0.05 0.21 -0.07 -0.04 2.56 2.61 2w2lC1 MET 296 HE3 -0.07 -0.00 -0.14 -0.04 2.10 1.85 2w2lC1 LYS 297 H -0.30 0.19 0.20 -0.55 8.42 7.96 2w2lC1 LYS 297 HA -0.14 0.12 0.22 -0.75 4.32 3.76 2w2lC1 LYS 297 HB2 -0.85 0.04 0.10 -0.04 1.87 1.12 2w2lC1 LYS 297 HB3 -0.99 -0.03 0.13 -0.04 1.79 0.85 2w2lC1 LYS 297 HG2 -0.31 0.04 0.12 -0.04 1.46 1.27 2w2lC1 LYS 297 HG3 -0.49 -0.00 0.05 -0.04 1.46 0.98 2w2lC1 LYS 297 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.56 2w2lC1 LYS 297 HD3 -0.11 0.06 -0.14 -0.04 1.68 1.46 2w2lC1 LYS 297 HE2 -0.08 0.02 0.01 -0.04 2.99 2.90 2w2lC1 LYS 297 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 2w2lC1 HIS 298 H -0.15 0.04 -0.28 -0.55 8.41 7.47 2w2lC1 HIS 298 HA -0.06 0.11 0.60 -0.75 4.63 4.52 2w2lC1 HIS 298 HB2 -0.10 -0.05 0.11 -0.04 3.26 3.19 2w2lC1 HIS 298 HB3 -0.07 0.16 0.39 -0.04 3.20 3.63 2w2lC1 HIS 298 HD2 -0.13 -0.04 -0.24 -0.04 6.97 6.52 2w2lC1 HIS 298 HE1 -0.04 0.01 0.02 -0.04 7.75 7.69 2w2lC1 VAL 299 H 0.00 0.48 -0.37 -0.55 8.24 7.80 2w2lC1 VAL 299 HA 0.01 0.11 1.04 -0.75 4.13 4.53 2w2lC1 VAL 299 HB 0.01 0.22 0.05 -0.04 2.12 2.35 2w2lC1 VAL 299 HG13 0.02 -0.07 -0.27 -0.04 0.97 0.61 2w2lC1 VAL 299 HG23 -0.02 -0.05 -0.11 -0.04 0.95 0.73 2w2lC1 THR 300 H 0.02 0.79 0.38 -0.55 8.28 8.92 2w2lC1 THR 300 HA 0.05 0.14 0.82 -0.75 4.39 4.65 2w2lC1 THR 300 HB 0.02 -0.10 0.27 -0.04 4.32 4.47 2w2lC1 THR 300 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.14 2w2lC1 LEU 301 H 0.09 0.28 0.15 -0.55 8.37 8.34 2w2lC1 LEU 301 HA 0.15 0.25 1.02 -0.75 4.35 5.02 2w2lC1 LEU 301 HB2 0.08 0.03 0.02 -0.04 1.64 1.74 2w2lC1 LEU 301 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.72 2w2lC1 LEU 301 HG 0.07 0.02 -0.60 -0.04 1.64 1.09 2w2lC1 LEU 301 HD13 0.04 0.01 -0.24 -0.04 0.93 0.70 2w2lC1 LEU 301 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 2w2lC1 THR 302 H 0.20 0.53 0.38 -0.55 8.28 8.84 2w2lC1 THR 302 HA 0.10 0.27 0.94 -0.75 4.39 4.94 2w2lC1 THR 302 HB 0.07 -0.12 0.05 -0.04 4.32 4.28 2w2lC1 THR 302 HG23 0.11 0.03 -0.18 -0.04 1.22 1.13 2w2lC1 THR 303 H 0.08 0.20 0.08 -0.55 8.28 8.09 2w2lC1 THR 303 HA 0.12 0.17 0.34 -0.75 4.39 4.27 2w2lC1 THR 303 HB 0.06 0.03 0.15 -0.04 4.32 4.53 2w2lC1 THR 303 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 2w2lC1 HIS 304 H 0.21 0.57 -0.04 -0.55 8.41 8.60 2w2lC1 HIS 304 HA 0.06 0.01 0.35 -0.75 4.63 4.29 2w2lC1 HIS 304 HB2 0.11 0.02 -0.02 -0.04 3.26 3.33 2w2lC1 HIS 304 HB3 0.08 0.13 0.12 -0.04 3.20 3.48 2w2lC1 HIS 304 HD2 0.06 -0.19 -0.10 -0.04 6.97 6.69 2w2lC1 HIS 304 HE1 0.04 -0.01 0.03 -0.04 7.75 7.77 2w2lC1 ILE 305 H 0.12 0.08 -0.25 -0.55 8.25 7.65 2w2lC1 ILE 305 HA 0.09 0.21 0.78 -0.75 4.18 4.50 2w2lC1 ILE 305 HB 0.00 0.09 0.16 -0.04 1.89 2.09 2w2lC1 ILE 305 HG12 0.04 -0.15 -0.07 -0.04 1.49 1.27 2w2lC1 ILE 305 HG13 -0.01 0.02 -0.17 -0.04 1.21 1.01 2w2lC1 ILE 305 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 2w2lC1 ILE 305 HD13 -0.08 0.03 -0.02 -0.04 0.88 0.78 2w2lC1 GLY 306 H 0.19 0.08 -0.38 -0.55 8.43 7.77 2w2lC1 GLY 306 HA2 0.04 0.09 0.23 -0.51 4.01 3.86 2w2lC1 GLY 306 HA3 0.09 0.02 0.27 -0.51 4.01 3.88 2w2lC1 GLY 307 H 0.12 0.09 -0.14 -0.55 8.43 7.95 2w2lC1 GLY 307 HA2 -0.03 0.11 0.66 -0.51 4.01 4.25 2w2lC1 GLY 307 HA3 0.07 -0.07 0.29 -0.51 4.01 3.79 2w2lC1 VAL 308 H 0.03 0.35 -0.50 -0.55 8.24 7.56 2w2lC1 VAL 308 HA 0.08 -0.02 0.42 -0.75 4.13 3.86 2w2lC1 VAL 308 HB 0.04 0.10 0.24 -0.04 2.12 2.46 2w2lC1 VAL 308 HG13 0.14 -0.00 -0.05 -0.04 0.97 1.01 2w2lC1 VAL 308 HG23 0.13 -0.01 0.05 -0.04 0.95 1.09 2w2lC1 ALA 309 H -0.86 0.32 0.31 -0.55 8.40 7.63 2w2lC1 ALA 309 HA -0.28 0.17 0.63 -0.75 4.34 4.11 2w2lC1 ALA 309 HB3 -0.26 0.03 -0.06 -0.04 1.41 1.08 2w2lC1 ILE 310 H -0.27 0.27 0.16 -0.55 8.25 7.87 2w2lC1 ILE 310 HA -0.43 0.04 0.30 -0.75 4.18 3.34 2w2lC1 ILE 310 HB -0.14 0.03 0.18 -0.04 1.89 1.93 2w2lC1 ILE 310 HG12 0.20 0.04 0.05 -0.04 1.49 1.73 2w2lC1 ILE 310 HG13 0.02 -0.06 0.05 -0.04 1.21 1.18 2w2lC1 ILE 310 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 2w2lC1 ILE 310 HD13 0.04 0.04 0.04 -0.04 0.88 0.96 2w2lC1 GLU 311 H -0.30 0.13 -0.11 -0.55 8.60 7.78 2w2lC1 GLU 311 HA -0.32 0.07 0.43 -0.75 4.29 3.72 2w2lC1 GLU 311 HB2 -0.21 -0.01 0.05 -0.04 2.09 1.87 2w2lC1 GLU 311 HB3 -0.18 0.05 0.04 -0.04 1.99 1.87 2w2lC1 GLU 311 HG2 -0.15 0.07 0.03 -0.04 2.34 2.25 2w2lC1 GLU 311 HG3 -0.25 0.03 0.05 -0.04 2.34 2.12 2w2lC1 THR 312 H -0.49 0.27 -0.27 -0.55 8.28 7.24 2w2lC1 THR 312 HA -0.37 0.27 0.56 -0.75 4.39 4.09 2w2lC1 THR 312 HB -0.79 0.07 0.30 -0.04 4.32 3.86 2w2lC1 THR 312 HG23 -0.82 -0.01 -0.13 -0.04 1.22 0.22 2w2lC1 PHE 313 H -0.74 0.33 -0.01 -0.55 8.34 7.37 2w2lC1 PHE 313 HA -0.22 0.00 0.46 -0.75 4.62 4.11 2w2lC1 PHE 313 HB2 -0.56 0.13 0.16 -0.04 3.15 2.84 2w2lC1 PHE 313 HB3 -0.12 -0.02 0.07 -0.04 3.06 2.95 2w2lC1 PHE 313 HD2 -0.15 -0.01 -0.02 -0.04 7.28 7.06 2w2lC1 PHE 313 HE2 0.03 0.02 -0.05 -0.04 7.38 7.33 2w2lC1 PHE 313 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 2w2lC1 HIS 314 H 0.01 0.58 -0.05 -0.55 8.41 8.40 2w2lC1 HIS 314 HA -0.01 -0.06 0.46 -0.75 4.63 4.26 2w2lC1 HIS 314 HB2 -0.12 0.13 0.21 -0.04 3.26 3.45 2w2lC1 HIS 314 HB3 -0.04 0.01 0.03 -0.04 3.20 3.16 2w2lC1 HIS 314 HD2 -0.33 0.08 0.02 -0.04 6.97 6.69 2w2lC1 HIS 314 HE1 0.04 0.05 -0.00 -0.04 7.75 7.80 2w2lC1 GLU 315 H -0.04 0.51 -0.14 -0.55 8.60 8.39 2w2lC1 GLU 315 HA 0.06 0.01 0.50 -0.75 4.29 4.10 2w2lC1 GLU 315 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 2w2lC1 GLU 315 HB3 -0.06 0.09 0.22 -0.04 1.99 2.19 2w2lC1 GLU 315 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 2w2lC1 GLU 315 HG3 0.07 -0.05 0.07 -0.04 2.34 2.39 2w2lC1 PHE 316 H 0.01 0.49 0.01 -0.55 8.34 8.29 2w2lC1 PHE 316 HA 0.03 0.01 0.60 -0.75 4.62 4.50 2w2lC1 PHE 316 HB2 0.08 0.12 0.29 -0.04 3.15 3.60 2w2lC1 PHE 316 HB3 0.02 0.09 0.06 -0.04 3.06 3.19 2w2lC1 PHE 316 HD2 0.09 0.07 0.07 -0.04 7.28 7.47 2w2lC1 PHE 316 HE2 0.13 -0.01 0.01 -0.04 7.38 7.47 2w2lC1 PHE 316 HZ 0.10 -0.06 0.02 -0.04 7.32 7.34 2w2lC1 GLU 317 H 0.14 0.58 -0.11 -0.55 8.60 8.67 2w2lC1 GLU 317 HA -0.00 0.04 0.38 -0.75 4.29 3.96 2w2lC1 GLU 317 HB2 0.01 0.13 0.25 -0.04 2.09 2.45 2w2lC1 GLU 317 HB3 -0.03 -0.09 0.07 -0.04 1.99 1.90 2w2lC1 GLU 317 HG2 -0.09 0.04 0.06 -0.04 2.34 2.30 2w2lC1 GLU 317 HG3 0.07 0.18 0.11 -0.04 2.34 2.67 2w2lC1 ARG 318 H 0.07 0.59 0.05 -0.55 8.46 8.61 2w2lC1 ARG 318 HA 0.06 -0.01 0.43 -0.75 4.34 4.07 2w2lC1 ARG 318 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 2w2lC1 ARG 318 HB3 0.06 0.03 0.15 -0.04 1.80 2.01 2w2lC1 ARG 318 HG2 0.06 0.00 -0.09 -0.04 1.67 1.61 2w2lC1 ARG 318 HG3 0.07 -0.04 0.05 -0.04 1.67 1.70 2w2lC1 ARG 318 HD2 0.05 0.02 -0.02 -0.04 3.22 3.24 2w2lC1 ARG 318 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 2w2lC1 LEU 319 H 0.08 0.62 -0.11 -0.55 8.37 8.42 2w2lC1 LEU 319 HA 0.05 -0.02 0.18 -0.75 4.35 3.80 2w2lC1 LEU 319 HB2 0.09 0.08 0.19 -0.04 1.64 1.96 2w2lC1 LEU 319 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 2w2lC1 LEU 319 HG 0.07 0.01 0.12 -0.04 1.64 1.80 2w2lC1 LEU 319 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 2w2lC1 LEU 319 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 2w2lC1 THR 320 H 0.03 0.55 -0.25 -0.55 8.28 8.06 2w2lC1 THR 320 HA -0.02 0.07 0.22 -0.75 4.39 3.90 2w2lC1 THR 320 HB -0.05 -0.02 -0.15 -0.04 4.32 4.06 2w2lC1 THR 320 HG23 -0.05 0.11 -0.25 -0.04 1.22 0.98 2w2lC1 MET 321 H -0.00 0.44 -0.13 -0.55 8.47 8.23 2w2lC1 MET 321 HA -0.05 0.04 0.36 -0.75 4.52 4.11 2w2lC1 MET 321 HB2 0.06 0.11 0.17 -0.04 2.15 2.45 2w2lC1 MET 321 HB3 0.22 -0.01 -0.03 -0.04 2.03 2.16 2w2lC1 MET 321 HG2 -0.89 0.02 -0.03 -0.04 2.63 1.68 2w2lC1 MET 321 HG3 -0.22 -0.03 -0.00 -0.04 2.56 2.26 2w2lC1 MET 321 HE3 0.06 -0.03 -0.02 -0.04 2.10 2.07 2w2lC1 THR 322 H 0.10 0.76 0.07 -0.55 8.28 8.66 2w2lC1 THR 322 HA 0.16 -0.01 0.42 -0.75 4.39 4.20 2w2lC1 THR 322 HB 0.08 0.03 -0.03 -0.04 4.32 4.36 2w2lC1 THR 322 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 2w2lC1 ASN 323 H 0.08 0.44 -0.54 -0.55 8.53 7.96 2w2lC1 ASN 323 HA 0.08 -0.04 0.32 -0.75 4.76 4.37 2w2lC1 ASN 323 HB2 0.01 0.27 0.18 -0.04 2.88 3.30 2w2lC1 ASN 323 HB3 -0.02 -0.03 -0.08 -0.04 2.79 2.62 2w2lC1 ASN 323 HD21 -0.05 -0.12 0.04 -0.04 7.03 6.86 2w2lC1 ASN 323 HD22 -0.06 0.08 -0.12 -0.04 7.74 7.60 2w2lC1 ILE 324 H 0.16 0.39 -0.10 -0.55 8.25 8.16 2w2lC1 ILE 324 HA 0.16 0.08 0.47 -0.75 4.18 4.14 2w2lC1 ILE 324 HB 0.28 0.04 0.07 -0.04 1.89 2.24 2w2lC1 ILE 324 HG12 0.05 0.00 -0.16 -0.04 1.49 1.35 2w2lC1 ILE 324 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.09 2w2lC1 ILE 324 HG23 -0.22 0.00 -0.20 -0.04 0.93 0.47 2w2lC1 ILE 324 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 2w2lC1 ASP 325 H 0.35 0.48 -0.05 -0.55 8.40 8.62 2w2lC1 ASP 325 HA 0.38 0.04 0.46 -0.75 4.63 4.75 2w2lC1 ASP 325 HB2 0.35 0.08 0.09 -0.04 2.71 3.19 2w2lC1 ASP 325 HB3 0.20 0.08 0.09 -0.04 2.70 3.02 2w2lC1 ARG 326 H 0.17 0.58 -0.17 -0.55 8.46 8.49 2w2lC1 ARG 326 HA 0.11 -0.06 0.35 -0.75 4.34 3.99 2w2lC1 ARG 326 HB2 0.15 0.06 -0.08 -0.04 1.90 1.99 2w2lC1 ARG 326 HB3 0.11 -0.01 -0.11 -0.04 1.80 1.75 2w2lC1 ARG 326 HG2 0.08 -0.07 -0.02 -0.04 1.67 1.62 2w2lC1 ARG 326 HG3 0.11 0.13 0.08 -0.04 1.67 1.95 2w2lC1 ARG 326 HD2 0.07 -0.12 -0.08 -0.04 3.22 3.05 2w2lC1 ARG 326 HD3 0.09 -0.07 -0.15 -0.04 3.22 3.05 2w2lC1 PHE 327 H 0.29 0.26 -0.33 -0.55 8.34 8.01 2w2lC1 PHE 327 HA 0.06 0.26 0.41 -0.75 4.62 4.59 2w2lC1 PHE 327 HB2 0.06 -0.01 0.03 -0.04 3.15 3.19 2w2lC1 PHE 327 HB3 0.08 0.00 0.04 -0.04 3.06 3.14 2w2lC1 PHE 327 HD2 0.07 -0.04 -0.10 -0.04 7.28 7.16 2w2lC1 PHE 327 HE2 0.09 0.13 -0.13 -0.04 7.38 7.42 2w2lC1 PHE 327 HZ 0.18 -0.04 -0.22 -0.04 7.32 7.19 2w2lC1 LEU 328 H 0.25 0.45 -0.11 -0.55 8.37 8.41 2w2lC1 LEU 328 HA 0.08 0.16 1.07 -0.75 4.35 4.90 2w2lC1 LEU 328 HB2 0.35 0.08 0.04 -0.04 1.64 2.08 2w2lC1 LEU 328 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.78 2w2lC1 LEU 328 HG 0.25 -0.03 -0.11 -0.04 1.64 1.71 2w2lC1 LEU 328 HD13 0.12 -0.02 -0.18 -0.04 0.93 0.82 2w2lC1 LEU 328 HD23 0.20 0.03 -0.09 -0.04 0.89 0.99 2w2lC1 LEU 329 H 0.14 0.41 0.13 -0.55 8.37 8.50 2w2lC1 LEU 329 HA 0.00 0.22 0.88 -0.75 4.35 4.70 2w2lC1 LEU 329 HB2 0.00 0.03 0.19 -0.04 1.64 1.82 2w2lC1 LEU 329 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 2w2lC1 LEU 329 HG -0.07 -0.08 -0.10 -0.04 1.64 1.35 2w2lC1 LEU 329 HD13 -0.52 0.01 0.02 -0.04 0.93 0.40 2w2lC1 LEU 329 HD23 -0.13 0.04 0.01 -0.04 0.89 0.77 2w2lC1 GLN 330 H 0.06 0.29 0.13 -0.55 8.47 8.40 2w2lC1 GLN 330 HA 0.01 0.14 0.35 -0.75 4.36 4.10 2w2lC1 GLN 330 HB2 0.06 0.02 0.17 -0.04 2.15 2.36 2w2lC1 GLN 330 HB3 0.03 -0.05 0.14 -0.04 2.02 2.11 2w2lC1 GLN 330 HG2 0.02 0.00 -0.09 -0.04 2.40 2.30 2w2lC1 GLN 330 HG3 0.05 0.11 -0.09 -0.04 2.39 2.42 2w2lC1 GLN 330 HE21 0.08 -0.05 -0.08 -0.04 6.97 6.87 2w2lC1 GLN 330 HE22 0.07 0.01 -0.13 -0.04 7.69 7.60 2w2lC1 GLY 331 H -0.01 0.26 -0.44 -0.55 8.43 7.69 2w2lC1 GLY 331 HA2 -0.06 0.16 0.11 -0.51 4.01 3.71 2w2lC1 GLY 331 HA3 -0.02 -0.03 0.35 -0.51 4.01 3.80 2w2lC1 LYS 332 H 0.03 0.14 -0.48 -0.55 8.42 7.56 2w2lC1 LYS 332 HA 0.03 0.10 0.65 -0.75 4.32 4.35 2w2lC1 LYS 332 HB2 0.06 -0.11 0.02 -0.04 1.87 1.81 2w2lC1 LYS 332 HB3 0.06 0.05 -0.01 -0.04 1.79 1.85 2w2lC1 LYS 332 HG2 0.03 0.04 -0.07 -0.04 1.46 1.42 2w2lC1 LYS 332 HG3 0.03 0.06 -0.03 -0.04 1.46 1.48 2w2lC1 LYS 332 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2w2lC1 LYS 332 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 2w2lC1 LYS 332 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 2w2lC1 LYS 332 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2w2lC1 PRO 333 HA 0.27 0.14 0.60 -0.51 4.44 4.94 2w2lC1 PRO 333 HB2 0.10 0.04 0.03 -0.04 2.28 2.40 2w2lC1 PRO 333 HB3 0.11 0.06 0.11 -0.04 2.02 2.26 2w2lC1 PRO 333 HG2 0.06 0.02 0.00 -0.04 2.03 2.07 2w2lC1 PRO 333 HG3 0.05 0.01 0.07 -0.04 2.03 2.11 2w2lC1 PRO 333 HD2 0.05 0.02 0.18 -0.04 3.68 3.89 2w2lC1 PRO 333 HD3 0.04 0.19 0.19 -0.04 3.65 4.03 2w2lC1 LEU 334 H 0.18 0.10 0.09 -0.55 8.37 8.18 2w2lC1 LEU 334 HA 0.07 0.08 0.29 -0.75 4.35 4.04 2w2lC1 LEU 334 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 2w2lC1 LEU 334 HB3 -0.07 -0.15 -0.06 -0.04 1.64 1.32 2w2lC1 LEU 334 HG -0.10 0.05 0.05 -0.04 1.64 1.59 2w2lC1 LEU 334 HD13 -0.29 -0.02 -0.12 -0.04 0.93 0.47 2w2lC1 LEU 334 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.61 2w2lC1 LEU 335 H 0.01 0.07 0.13 -0.55 8.37 8.05 2w2lC1 LEU 335 HA 0.02 0.16 0.51 -0.75 4.35 4.30 2w2lC1 LEU 335 HB2 0.02 -0.04 0.12 -0.04 1.64 1.69 2w2lC1 LEU 335 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.59 2w2lC1 LEU 335 HG 0.05 0.08 -0.04 -0.04 1.64 1.69 2w2lC1 LEU 335 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2w2lC1 LEU 335 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2w2lC1 THR 336 H -0.04 0.01 -0.06 -0.55 8.28 7.64 2w2lC1 THR 336 HA -0.02 0.25 0.93 -0.75 4.39 4.80 2w2lC1 THR 336 HB -0.05 -0.17 0.13 -0.04 4.32 4.19 2w2lC1 THR 336 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 2w2lC1 PRO 337 HA -0.16 0.22 0.63 -0.51 4.44 4.62 2w2lC1 PRO 337 HB2 -0.07 0.08 -0.05 -0.04 2.28 2.21 2w2lC1 PRO 337 HB3 -0.07 0.01 0.07 -0.04 2.02 1.98 2w2lC1 PRO 337 HG2 -0.03 -0.03 -0.05 -0.04 2.03 1.89 2w2lC1 PRO 337 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.02 2w2lC1 PRO 337 HD2 -0.02 0.13 -0.04 -0.04 3.68 3.70 2w2lC1 PRO 337 HD3 -0.02 0.20 -0.46 -0.04 3.65 3.33 2w2lC1 ALA 338 H -0.09 0.61 0.20 -0.55 8.40 8.58 2w2lC1 ALA 338 HA -0.01 0.05 0.56 -0.75 4.34 4.19 2w2lC1 ALA 338 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 2w2lC1 GLY 339 H -0.00 0.05 0.09 -0.55 8.43 8.02 2w2lC1 GLY 339 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.73 2w2lC1 GLY 339 HA3 -0.06 0.12 0.74 -0.51 4.01 4.31 2w2lC1 LYS 340 H -0.08 0.08 0.13 -0.55 8.42 8.00 2w2lC1 LYS 340 HA -0.17 0.03 0.39 -0.75 4.32 3.81 2w2lC1 LYS 340 HB2 -0.11 -0.08 0.10 -0.04 1.87 1.73 2w2lC1 LYS 340 HB3 -0.38 0.08 0.03 -0.04 1.79 1.48 2w2lC1 LYS 340 HG2 -0.48 0.08 -0.08 -0.04 1.46 0.94 2w2lC1 LYS 340 HG3 -0.16 -0.05 0.02 -0.04 1.46 1.23 2w2lC1 LYS 340 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 2w2lC1 LYS 340 HD3 -0.06 0.08 -0.08 -0.04 1.68 1.58 2w2lC1 LYS 340 HE2 0.08 0.06 -0.08 -0.04 2.99 3.02 2w2lC1 LYS 340 HE3 -0.09 0.00 -0.04 -0.04 2.99 2.82 2w2lC1 VAL 341 H -0.25 0.11 0.14 -0.55 8.24 7.69 2w2lC1 VAL 341 HA -0.18 0.13 0.87 -0.75 4.13 4.20 2w2lC1 VAL 341 HB -0.09 -0.07 0.18 -0.04 2.12 2.11 2w2lC1 VAL 341 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2w2lC1 VAL 341 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.82 2w2lC1 PHE 342 H -0.01 0.13 0.09 -0.55 8.34 7.99 2w2lC1 PHE 342 HA 0.10 0.13 0.77 -0.75 4.62 4.87 2w2lC1 PHE 342 HB2 0.28 0.06 0.08 -0.04 3.15 3.54 2w2lC1 PHE 342 HB3 0.15 -0.02 0.19 -0.04 3.06 3.34 2w2lC1 PHE 342 HD2 0.07 -0.03 -0.12 -0.04 7.28 7.16 2w2lC1 PHE 342 HE2 0.04 0.03 -0.24 -0.04 7.38 7.17 2w2lC1 PHE 342 HZ 0.03 0.16 0.01 -0.04 7.32 7.48 2w2lC1 ALA 343 H 0.28 0.11 0.15 -0.55 8.40 8.39 2w2lC1 ALA 343 HA 0.09 0.13 0.58 -0.75 4.34 4.38 2w2lC1 ALA 343 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 2w2lC1 PRO 344 HA -1.54 0.07 0.44 -0.51 4.44 2.89 2w2lC1 PRO 344 HB2 -0.19 0.05 -0.33 -0.04 2.28 1.77 2w2lC1 PRO 344 HB3 -0.18 0.07 -0.30 -0.04 2.02 1.57 2w2lC1 PRO 344 HG2 -0.07 0.04 -0.00 -0.04 2.03 1.96 2w2lC1 PRO 344 HG3 -0.01 -0.02 -0.14 -0.04 2.03 1.81 2w2lC1 PRO 344 HD2 -0.02 0.00 0.20 -0.04 3.68 3.83 2w2lC1 PRO 344 HD3 0.05 0.12 0.18 -0.04 3.65 3.95 2w2lC1 SER 345 H -0.50 0.68 0.21 -0.55 8.46 8.30 2w2lC1 SER 345 HA -0.13 0.18 0.67 -0.75 4.49 4.46 2w2lC1 SER 345 HB2 -0.09 -0.00 0.01 -0.04 3.95 3.83 2w2lC1 SER 345 HB3 -0.16 0.07 0.15 -0.04 3.93 3.95