============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 1 0.900 43.403 61.225 43.695 -99.200 -91.000 PHE 3 1.000 41.510 57.069 44.227 -99.200 -91.000 PHE 6 1.000 31.909 56.927 54.215 -99.200 -91.000 TRP 20 1.040 44.200 57.357 34.025 -99.200 -91.000 TRP6 20 1.020 44.756 55.970 35.857 -99.200 -91.000 PHE 24 1.000 45.013 58.860 40.035 -99.200 -91.000 TYR 37 0.840 48.997 40.064 32.769 -99.200 -91.000 TYR 50 0.840 48.065 26.887 47.827 -99.200 -91.000 PHE 61 1.000 40.859 24.650 54.625 -99.200 -91.000 HIS 68 0.900 39.164 36.897 47.510 -99.200 -91.000 HIS 77 0.900 53.549 44.792 43.603 -99.200 -91.000 PHE 83 1.000 59.288 51.009 57.198 -99.200 -91.000 TRP 85 1.040 55.170 44.805 61.384 -99.200 -91.000 TRP6 85 1.020 55.001 43.134 63.053 -99.200 -91.000 PHE 87 1.000 49.110 42.697 62.454 -99.200 -91.000 TYR 89 0.840 40.681 36.532 54.581 -99.200 -91.000 TYR 90 0.840 39.964 31.837 55.769 -99.200 -91.000 HIS 93 0.900 46.127 30.887 48.433 -99.200 -91.000 HIS 126 0.900 45.403 28.427 59.480 -99.200 -91.000 PHE 134 1.000 51.276 36.969 55.112 -99.200 -91.000 PHE 135 1.000 50.131 38.772 64.604 -99.200 -91.000 HIS 144 0.900 42.743 39.027 60.920 -99.200 -91.000 PHE 168 1.000 38.597 43.562 57.327 -99.200 -91.000 TRP 178 1.040 35.984 44.262 61.004 -99.200 -91.000 TRP6 178 1.020 34.481 46.064 60.698 -99.200 -91.000 TYR 179 0.840 32.077 49.014 67.065 -99.200 -91.000 PHE 184 1.000 43.202 51.181 71.846 -99.200 -91.000 PHE 194 1.000 41.829 48.420 60.990 -99.200 -91.000 PHE 200 1.000 29.734 41.210 46.561 -99.200 -91.000 TYR 201 0.840 27.833 33.963 48.015 -99.200 -91.000 TYR 207 0.840 26.985 42.998 52.283 -99.200 -91.000 HIS 209 0.900 20.016 35.699 54.204 -99.200 -91.000 HIS 212 0.900 19.117 46.775 57.002 -99.200 -91.000 HIS 221 0.900 29.372 57.246 57.025 -99.200 -91.000 PHE 223 1.000 34.850 51.410 63.219 -99.200 -91.000 TYR 228 0.840 38.832 56.106 50.901 -99.200 -91.000 TYR 239 0.840 49.808 50.947 43.440 -99.200 -91.000 TYR 240 0.840 47.445 54.657 41.095 -99.200 -91.000 TYR 263 0.840 31.258 35.618 42.608 -99.200 -91.000 TYR 265 0.840 36.288 34.406 39.289 -99.200 -91.000 HIS 268 0.900 34.941 29.130 53.349 -99.200 -91.000 TYR 277 0.840 27.393 28.011 49.183 -99.200 -91.000 PHE 285 1.000 27.225 40.079 36.190 -99.200 -91.000 TRP 286 1.040 29.842 38.697 40.341 -99.200 -91.000 TRP6 286 1.020 30.880 40.657 41.160 -99.200 -91.000 PHE 295 1.000 47.280 45.752 34.935 -99.200 -91.000 PHE 298 1.000 45.498 50.534 31.943 -99.200 -91.000 TRP 305 1.040 49.860 40.590 27.710 -99.200 -91.000 TRP6 305 1.020 48.744 39.739 25.804 -99.200 -91.000 TRP 309 1.040 56.338 39.962 29.393 -99.200 -91.000 TRP6 309 1.020 54.572 40.868 30.676 -99.200 -91.000 TRP 338 1.040 60.951 20.600 65.914 -99.200 -91.000 TRP6 338 1.020 61.063 21.613 63.782 -99.200 -91.000 PHE 340 1.000 55.157 17.567 74.428 -99.200 -91.000 PHE 344 1.000 54.262 28.547 78.891 -99.200 -91.000 TRP 349 1.040 56.358 22.218 86.764 -99.200 -91.000 TRP6 349 1.020 54.743 20.503 87.048 -99.200 -91.000 HIS 350 0.900 53.484 22.723 82.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umcA1 HIS 6 HA -0.11 -0.07 0.17 -0.75 4.63 3.88 1umcA1 HIS 6 HB2 -0.17 -0.00 0.01 -0.04 3.26 3.06 1umcA1 HIS 6 HB3 -0.29 -0.01 -0.03 -0.04 3.20 2.82 1umcA1 HIS 6 HD2 -0.12 0.12 -0.10 -0.04 6.97 6.83 1umcA1 HIS 6 HE1 -2.81 -0.08 -0.26 -0.04 7.75 4.55 1umcA1 ARG 7 H -0.92 0.18 0.03 -0.55 8.46 7.20 1umcA1 ARG 7 HA -0.21 0.11 0.68 -0.75 4.34 4.17 1umcA1 ARG 7 HB2 -0.16 -0.07 0.01 -0.04 1.90 1.64 1umcA1 ARG 7 HB3 -0.06 0.07 -0.03 -0.04 1.80 1.74 1umcA1 ARG 7 HG2 -0.08 0.04 -0.40 -0.04 1.67 1.19 1umcA1 ARG 7 HG3 -0.03 -0.04 -0.07 -0.04 1.67 1.49 1umcA1 ARG 7 HD2 0.02 -0.08 0.05 -0.04 3.22 3.17 1umcA1 ARG 7 HD3 -0.03 0.26 0.19 -0.04 3.22 3.60 1umcA1 PHE 8 H 0.08 0.14 0.04 -0.55 8.34 8.04 1umcA1 PHE 8 HA -0.01 0.04 0.51 -0.75 4.62 4.41 1umcA1 PHE 8 HB2 -0.09 0.03 0.01 -0.04 3.15 3.06 1umcA1 PHE 8 HB3 0.09 0.04 0.01 -0.04 3.06 3.16 1umcA1 PHE 8 HD2 0.03 0.04 -0.02 -0.04 7.28 7.29 1umcA1 PHE 8 HE2 0.06 0.04 -0.21 -0.04 7.38 7.22 1umcA1 PHE 8 HZ 0.16 -0.05 -0.14 -0.04 7.32 7.25 1umcA1 GLU 9 H 0.25 0.04 0.16 -0.55 8.60 8.51 1umcA1 GLU 9 HA 0.10 0.13 0.55 -0.75 4.29 4.32 1umcA1 GLU 9 HB2 0.14 -0.09 0.15 -0.04 2.09 2.25 1umcA1 GLU 9 HB3 0.10 0.09 -0.01 -0.04 1.99 2.13 1umcA1 GLU 9 HG2 0.06 0.06 0.04 -0.04 2.34 2.46 1umcA1 GLU 9 HG3 0.07 0.01 0.06 -0.04 2.34 2.43 1umcA1 THR 10 H 0.03 0.15 0.17 -0.55 8.28 8.09 1umcA1 THR 10 HA -0.38 0.15 0.81 -0.75 4.39 4.22 1umcA1 THR 10 HB -0.97 -0.02 0.19 -0.04 4.32 3.48 1umcA1 THR 10 HG23 -0.54 0.03 -0.04 -0.04 1.22 0.62 1umcA1 PHE 11 H -0.65 0.61 0.29 -0.55 8.34 8.04 1umcA1 PHE 11 HA -0.01 -0.08 0.22 -0.75 4.62 3.99 1umcA1 PHE 11 HB2 0.03 0.13 -0.16 -0.04 3.15 3.12 1umcA1 PHE 11 HB3 0.06 -0.04 0.10 -0.04 3.06 3.14 1umcA1 PHE 11 HD2 -0.06 -0.04 -0.22 -0.04 7.28 6.92 1umcA1 PHE 11 HE2 -0.26 0.11 0.00 -0.04 7.38 7.19 1umcA1 PHE 11 HZ -0.52 0.18 -0.08 -0.04 7.32 6.86 1umcA1 THR 12 H 0.06 -0.01 -0.38 -0.55 8.28 7.41 1umcA1 THR 12 HA 0.10 0.08 0.36 -0.75 4.39 4.17 1umcA1 THR 12 HB 0.08 -0.05 0.04 -0.04 4.32 4.35 1umcA1 THR 12 HG23 0.10 0.02 -0.11 -0.04 1.22 1.19 1umcA1 GLU 13 H 0.07 0.09 0.16 -0.55 8.60 8.38 1umcA1 GLU 13 HA 0.07 0.10 0.44 -0.75 4.29 4.15 1umcA1 GLU 13 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 1umcA1 GLU 13 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 1umcA1 GLU 13 HG2 0.04 -0.00 -0.12 -0.04 2.34 2.22 1umcA1 GLU 13 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1umcA1 GLU 14 H 0.06 0.03 -0.04 -0.55 8.60 8.10 1umcA1 GLU 14 HA 0.05 0.18 0.72 -0.75 4.29 4.49 1umcA1 GLU 14 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 1umcA1 GLU 14 HB3 0.04 0.07 -0.09 -0.04 1.99 1.97 1umcA1 GLU 14 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 1umcA1 GLU 14 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1umcA1 PRO 15 HA 0.06 0.20 0.31 -0.51 4.44 4.49 1umcA1 PRO 15 HB2 0.07 -0.07 -0.35 -0.04 2.28 1.89 1umcA1 PRO 15 HB3 0.08 -0.00 -0.18 -0.04 2.02 1.87 1umcA1 PRO 15 HG2 0.06 -0.00 0.00 -0.04 2.03 2.06 1umcA1 PRO 15 HG3 0.11 0.03 -0.00 -0.04 2.03 2.12 1umcA1 PRO 15 HD2 0.06 0.07 0.19 -0.04 3.68 3.95 1umcA1 PRO 15 HD3 0.08 0.20 0.09 -0.04 3.65 3.97 1umcA1 ILE 16 H 0.03 0.69 0.45 -0.55 8.25 8.87 1umcA1 ILE 16 HA 0.05 0.08 0.49 -0.75 4.18 4.05 1umcA1 ILE 16 HB -0.07 -0.08 0.20 -0.04 1.89 1.90 1umcA1 ILE 16 HG12 0.14 -0.01 0.11 -0.04 1.49 1.69 1umcA1 ILE 16 HG13 0.07 0.11 0.21 -0.04 1.21 1.56 1umcA1 ILE 16 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1umcA1 ILE 16 HD13 0.05 0.04 0.04 -0.04 0.88 0.97 1umcA1 ARG 17 H 0.02 0.30 0.24 -0.55 8.46 8.46 1umcA1 ARG 17 HA -0.01 0.04 0.91 -0.75 4.34 4.54 1umcA1 ARG 17 HB2 -0.01 0.06 -0.00 -0.04 1.90 1.90 1umcA1 ARG 17 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1umcA1 ARG 17 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.48 1umcA1 ARG 17 HG3 0.02 0.28 -0.24 -0.04 1.67 1.69 1umcA1 ARG 17 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1umcA1 ARG 17 HD3 0.01 0.02 -0.05 -0.04 3.22 3.15 1umcA1 LEU 18 H -0.03 -0.07 0.20 -0.55 8.37 7.93 1umcA1 LEU 18 HA -0.34 0.25 0.91 -0.75 4.35 4.41 1umcA1 LEU 18 HB2 0.01 -0.17 -0.04 -0.04 1.64 1.40 1umcA1 LEU 18 HB3 -0.39 0.02 0.01 -0.04 1.64 1.24 1umcA1 LEU 18 HG 0.04 -0.04 -0.38 -0.04 1.64 1.22 1umcA1 LEU 18 HD13 0.43 0.02 -0.33 -0.04 0.93 1.01 1umcA1 LEU 18 HD23 -0.43 0.07 -0.03 -0.04 0.89 0.45 1umcA1 ILE 19 H -0.01 -0.09 0.17 -0.55 8.25 7.77 1umcA1 ILE 19 HA 0.19 0.27 0.89 -0.75 4.18 4.77 1umcA1 ILE 19 HB 0.05 -0.07 0.17 -0.04 1.89 2.01 1umcA1 ILE 19 HG12 -0.39 0.16 -0.06 -0.04 1.49 1.16 1umcA1 ILE 19 HG13 -0.05 -0.25 -0.04 -0.04 1.21 0.83 1umcA1 ILE 19 HG23 0.26 0.11 -0.13 -0.04 0.93 1.13 1umcA1 ILE 19 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1umcA1 GLY 20 H 0.19 0.89 0.24 -0.55 8.43 9.20 1umcA1 GLY 20 HA2 0.04 0.11 0.42 -0.51 4.01 4.07 1umcA1 GLY 20 HA3 0.07 -0.02 0.35 -0.51 4.01 3.90 1umcA1 GLU 21 H 0.02 0.18 0.15 -0.55 8.60 8.41 1umcA1 GLU 21 HA 0.03 0.18 0.47 -0.75 4.29 4.21 1umcA1 GLU 21 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 1umcA1 GLU 21 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1umcA1 GLU 21 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1umcA1 GLU 21 HG3 -0.02 0.02 0.10 -0.04 2.34 2.39 1umcA1 GLU 22 H 0.04 -0.06 -0.33 -0.55 8.60 7.70 1umcA1 GLU 22 HA 0.01 0.26 0.80 -0.75 4.29 4.61 1umcA1 GLU 22 HB2 0.01 -0.07 0.01 -0.04 2.09 2.00 1umcA1 GLU 22 HB3 -0.00 0.07 0.14 -0.04 1.99 2.16 1umcA1 GLU 22 HG2 0.00 -0.09 -0.22 -0.04 2.34 1.99 1umcA1 GLU 22 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 1umcA1 GLY 23 H 0.10 0.34 -0.41 -0.55 8.43 7.91 1umcA1 GLY 23 HA2 0.26 0.01 0.19 -0.51 4.01 3.96 1umcA1 GLY 23 HA3 -0.01 0.22 0.46 -0.51 4.01 4.17 1umcA1 GLU 24 H 0.10 -0.16 -0.21 -0.55 8.60 7.79 1umcA1 GLU 24 HA 0.08 0.21 0.59 -0.75 4.29 4.41 1umcA1 GLU 24 HB2 0.07 0.15 -0.02 -0.04 2.09 2.25 1umcA1 GLU 24 HB3 0.04 0.06 -0.02 -0.04 1.99 2.03 1umcA1 GLU 24 HG2 0.07 -0.10 -0.01 -0.04 2.34 2.26 1umcA1 GLU 24 HG3 0.03 0.12 -0.07 -0.04 2.34 2.39 1umcA1 TRP 25 H 0.31 0.19 0.20 -0.55 7.97 8.13 1umcA1 TRP 25 HA 0.22 0.14 0.73 -0.75 4.62 4.96 1umcA1 TRP 25 HB2 0.18 0.03 0.16 -0.04 3.23 3.56 1umcA1 TRP 25 HB3 0.02 0.03 0.24 -0.04 3.23 3.47 1umcA1 TRP 25 HD1 -0.08 0.05 -0.03 -0.04 7.22 7.11 1umcA1 TRP 25 HE1 -0.38 0.42 0.04 -0.04 10.20 10.24 1umcA1 TRP 25 HE3 0.16 0.05 0.04 -0.04 7.59 7.80 1umcA1 TRP 25 HZ2 -1.89 0.18 -0.18 -0.04 7.44 5.51 1umcA1 TRP 25 HZ3 0.06 -0.08 -0.05 -0.04 7.13 7.02 1umcA1 TRP 25 HH2 -0.47 0.02 -0.07 -0.04 7.19 6.63 1umcA1 LEU 26 H -0.45 0.60 0.36 -0.55 8.37 8.33 1umcA1 LEU 26 HA -0.23 0.20 0.76 -0.75 4.35 4.32 1umcA1 LEU 26 HB2 -0.27 -0.01 -0.05 -0.04 1.64 1.27 1umcA1 LEU 26 HB3 -0.16 0.01 0.04 -0.04 1.64 1.49 1umcA1 LEU 26 HG -0.05 0.09 -0.29 -0.04 1.64 1.35 1umcA1 LEU 26 HD13 -0.04 -0.05 -0.35 -0.04 0.93 0.44 1umcA1 LEU 26 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1umcA1 GLY 27 H -2.37 -0.03 0.01 -0.55 8.43 5.50 1umcA1 GLY 27 HA2 -0.59 0.01 0.35 -0.51 4.01 3.27 1umcA1 GLY 27 HA3 -1.56 0.04 0.32 -0.51 4.01 2.30 1umcA1 ASP 28 H -0.02 0.11 0.08 -0.55 8.40 8.02 1umcA1 ASP 28 HA 0.01 0.20 0.75 -0.75 4.63 4.84 1umcA1 ASP 28 HB2 0.06 0.02 0.18 -0.04 2.71 2.93 1umcA1 ASP 28 HB3 0.02 0.02 0.07 -0.04 2.70 2.78 1umcA1 PHE 29 H -0.13 0.29 -0.53 -0.55 8.34 7.42 1umcA1 PHE 29 HA 0.05 0.15 0.41 -0.75 4.62 4.48 1umcA1 PHE 29 HB2 -0.09 0.10 0.03 -0.04 3.15 3.14 1umcA1 PHE 29 HB3 -0.15 0.09 -0.11 -0.04 3.06 2.85 1umcA1 PHE 29 HD2 -0.28 0.09 -0.28 -0.04 7.28 6.77 1umcA1 PHE 29 HE2 -0.58 -0.04 -0.11 -0.04 7.38 6.60 1umcA1 PHE 29 HZ -0.47 -0.06 -0.11 -0.04 7.32 6.65 1umcA1 PRO 30 HA -0.10 0.03 0.57 -0.51 4.44 4.43 1umcA1 PRO 30 HB2 -0.05 0.11 -0.07 -0.04 2.28 2.23 1umcA1 PRO 30 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1umcA1 PRO 30 HG2 0.08 0.04 0.03 -0.04 2.03 2.14 1umcA1 PRO 30 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1umcA1 PRO 30 HD2 0.19 0.13 0.16 -0.04 3.68 4.12 1umcA1 PRO 30 HD3 0.11 0.13 0.07 -0.04 3.65 3.93 1umcA1 LEU 31 H -0.89 0.10 0.16 -0.55 8.37 7.19 1umcA1 LEU 31 HA -0.71 -0.02 0.43 -0.75 4.35 3.30 1umcA1 LEU 31 HB2 -2.05 -0.01 0.15 -0.04 1.64 -0.32 1umcA1 LEU 31 HB3 -0.67 0.04 0.16 -0.04 1.64 1.13 1umcA1 LEU 31 HG -0.19 0.06 -0.15 -0.04 1.64 1.32 1umcA1 LEU 31 HD13 -0.15 -0.03 0.05 -0.04 0.93 0.75 1umcA1 LEU 31 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.83 1umcA1 ASP 32 H 0.16 0.07 0.17 -0.55 8.40 8.26 1umcA1 ASP 32 HA 0.00 0.25 0.89 -0.75 4.63 5.02 1umcA1 ASP 32 HB2 0.09 -0.01 0.10 -0.04 2.71 2.85 1umcA1 ASP 32 HB3 0.11 0.14 -0.08 -0.04 2.70 2.82 1umcA1 LEU 33 H 0.09 -0.00 -0.04 -0.55 8.37 7.87 1umcA1 LEU 33 HA 0.04 0.11 0.60 -0.75 4.35 4.34 1umcA1 LEU 33 HB2 0.04 -0.04 0.07 -0.04 1.64 1.67 1umcA1 LEU 33 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.51 1umcA1 LEU 33 HG 0.17 -0.08 -0.00 -0.04 1.64 1.69 1umcA1 LEU 33 HD13 -0.32 -0.00 -0.07 -0.04 0.93 0.49 1umcA1 LEU 33 HD23 -0.14 0.04 -0.07 -0.04 0.89 0.68 1umcA1 GLU 34 H 0.01 0.14 0.18 -0.55 8.60 8.38 1umcA1 GLU 34 HA -0.01 0.16 0.37 -0.75 4.29 4.05 1umcA1 GLU 34 HB2 -0.01 -0.16 0.10 -0.04 2.09 1.99 1umcA1 GLU 34 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 1umcA1 GLU 34 HG2 0.00 0.03 0.08 -0.04 2.34 2.41 1umcA1 GLU 34 HG3 -0.00 0.08 0.08 -0.04 2.34 2.45 1umcA1 GLY 35 H -0.03 0.20 0.17 -0.55 8.43 8.21 1umcA1 GLY 35 HA2 -0.03 0.13 0.37 -0.51 4.01 3.97 1umcA1 GLY 35 HA3 -0.06 0.11 0.35 -0.51 4.01 3.89 1umcA1 GLU 36 H -0.03 0.09 -0.16 -0.55 8.60 7.95 1umcA1 GLU 36 HA -0.03 0.10 0.41 -0.75 4.29 4.02 1umcA1 GLU 36 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1umcA1 GLU 36 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.98 1umcA1 GLU 36 HG2 0.02 0.03 -0.33 -0.04 2.34 2.02 1umcA1 GLU 36 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.29 1umcA1 LYS 37 H -0.01 0.08 -0.20 -0.55 8.42 7.73 1umcA1 LYS 37 HA -0.03 0.08 0.35 -0.75 4.32 3.97 1umcA1 LYS 37 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 1umcA1 LYS 37 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 1umcA1 LYS 37 HG2 -0.20 -0.01 -0.03 -0.04 1.46 1.19 1umcA1 LYS 37 HG3 -0.05 0.04 0.05 -0.04 1.46 1.45 1umcA1 LYS 37 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1umcA1 LYS 37 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.50 1umcA1 LYS 37 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1umcA1 LYS 37 HE3 0.06 0.05 -0.00 -0.04 2.99 3.06 1umcA1 LEU 38 H 0.02 0.50 -0.38 -0.55 8.37 7.97 1umcA1 LEU 38 HA 0.13 -0.01 0.35 -0.75 4.35 4.07 1umcA1 LEU 38 HB2 0.06 0.17 0.10 -0.04 1.64 1.94 1umcA1 LEU 38 HB3 0.20 -0.05 -0.06 -0.04 1.64 1.69 1umcA1 LEU 38 HG 0.06 0.05 -0.14 -0.04 1.64 1.57 1umcA1 LEU 38 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 1umcA1 LEU 38 HD23 0.27 -0.03 -0.04 -0.04 0.89 1.04 1umcA1 ARG 39 H 0.06 0.52 -0.12 -0.55 8.46 8.37 1umcA1 ARG 39 HA 0.35 -0.01 0.47 -0.75 4.34 4.40 1umcA1 ARG 39 HB2 0.02 0.14 0.21 -0.04 1.90 2.24 1umcA1 ARG 39 HB3 0.23 -0.09 0.05 -0.04 1.80 1.95 1umcA1 ARG 39 HG2 -0.81 0.01 0.11 -0.04 1.67 0.95 1umcA1 ARG 39 HG3 -0.16 -0.03 0.09 -0.04 1.67 1.53 1umcA1 ARG 39 HD2 -0.36 0.00 0.04 -0.04 3.22 2.86 1umcA1 ARG 39 HD3 -0.21 0.04 -0.09 -0.04 3.22 2.92 1umcA1 ARG 40 H 0.12 0.49 -0.26 -0.55 8.46 8.26 1umcA1 ARG 40 HA 0.19 -0.02 0.41 -0.75 4.34 4.17 1umcA1 ARG 40 HB2 0.06 0.05 0.08 -0.04 1.90 2.05 1umcA1 ARG 40 HB3 -0.07 0.15 0.11 -0.04 1.80 1.94 1umcA1 ARG 40 HG2 0.11 0.02 -0.08 -0.04 1.67 1.67 1umcA1 ARG 40 HG3 0.11 -0.07 0.04 -0.04 1.67 1.71 1umcA1 ARG 40 HD2 0.12 0.03 -0.02 -0.04 3.22 3.31 1umcA1 ARG 40 HD3 0.08 -0.05 -0.04 -0.04 3.22 3.17 1umcA1 LEU 41 H 0.01 0.53 -0.14 -0.55 8.37 8.23 1umcA1 LEU 41 HA -0.13 0.05 0.32 -0.75 4.35 3.83 1umcA1 LEU 41 HB2 0.09 0.18 0.11 -0.04 1.64 1.98 1umcA1 LEU 41 HB3 -0.20 -0.12 -0.06 -0.04 1.64 1.21 1umcA1 LEU 41 HG -0.32 0.23 0.04 -0.04 1.64 1.56 1umcA1 LEU 41 HD13 -0.40 -0.03 -0.08 -0.04 0.93 0.38 1umcA1 LEU 41 HD23 -0.53 -0.00 -0.08 -0.04 0.89 0.24 1umcA1 TYR 42 H 0.52 0.41 -0.34 -0.55 8.29 8.33 1umcA1 TYR 42 HA 0.35 -0.04 0.39 -0.75 4.56 4.50 1umcA1 TYR 42 HB2 0.41 0.04 0.07 -0.04 3.06 3.54 1umcA1 TYR 42 HB3 0.45 0.20 0.16 -0.04 2.98 3.75 1umcA1 TYR 42 HD2 0.30 0.03 -0.07 -0.04 7.15 7.37 1umcA1 TYR 42 HE2 0.14 0.05 -0.03 -0.04 6.85 6.97 1umcA1 ARG 43 H 0.33 0.73 -0.01 -0.55 8.46 8.97 1umcA1 ARG 43 HA -0.09 -0.06 0.39 -0.75 4.34 3.83 1umcA1 ARG 43 HB2 0.24 0.11 0.15 -0.04 1.90 2.36 1umcA1 ARG 43 HB3 0.12 0.13 0.19 -0.04 1.80 2.20 1umcA1 ARG 43 HG2 -0.07 -0.09 0.04 -0.04 1.67 1.51 1umcA1 ARG 43 HG3 0.07 0.02 0.00 -0.04 1.67 1.72 1umcA1 ARG 43 HD2 0.05 0.08 -0.11 -0.04 3.22 3.19 1umcA1 ARG 43 HD3 -0.01 -0.11 -0.31 -0.04 3.22 2.74 1umcA1 ASP 44 H 0.08 0.82 -0.09 -0.55 8.40 8.66 1umcA1 ASP 44 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 1umcA1 ASP 44 HB2 0.12 0.12 0.09 -0.04 2.71 2.99 1umcA1 ASP 44 HB3 0.08 -0.08 0.01 -0.04 2.70 2.67 1umcA1 MET 45 H -0.01 0.53 -0.29 -0.55 8.47 8.15 1umcA1 MET 45 HA -0.02 -0.03 0.47 -0.75 4.52 4.19 1umcA1 MET 45 HB2 -0.06 0.22 0.15 -0.04 2.15 2.42 1umcA1 MET 45 HB3 -0.02 -0.17 -0.04 -0.04 2.03 1.76 1umcA1 MET 45 HG2 0.00 -0.05 -0.20 -0.04 2.63 2.34 1umcA1 MET 45 HG3 0.01 0.33 -0.01 -0.04 2.56 2.85 1umcA1 MET 45 HE3 0.12 0.02 -0.10 -0.04 2.10 2.10 1umcA1 LEU 46 H -0.20 0.62 -0.12 -0.55 8.37 8.12 1umcA1 LEU 46 HA -0.13 -0.04 0.45 -0.75 4.35 3.87 1umcA1 LEU 46 HB2 -0.21 0.27 0.22 -0.04 1.64 1.88 1umcA1 LEU 46 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.38 1umcA1 LEU 46 HG -0.78 0.12 0.01 -0.04 1.64 0.95 1umcA1 LEU 46 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.69 1umcA1 LEU 46 HD23 -0.14 -0.03 -0.00 -0.04 0.89 0.68 1umcA1 ALA 47 H -0.08 0.65 -0.05 -0.55 8.40 8.38 1umcA1 ALA 47 HA -0.05 -0.01 0.36 -0.75 4.34 3.89 1umcA1 ALA 47 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1umcA1 ALA 48 H -0.03 0.74 -0.13 -0.55 8.40 8.43 1umcA1 ALA 48 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1umcA1 ALA 48 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 1umcA1 ARG 49 H -0.03 0.69 -0.12 -0.55 8.46 8.45 1umcA1 ARG 49 HA 0.01 -0.11 0.44 -0.75 4.34 3.92 1umcA1 ARG 49 HB2 0.01 -0.07 0.18 -0.04 1.90 1.98 1umcA1 ARG 49 HB3 -0.02 0.20 0.24 -0.04 1.80 2.18 1umcA1 ARG 49 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 1umcA1 ARG 49 HG3 0.01 0.04 -0.21 -0.04 1.67 1.46 1umcA1 ARG 49 HD2 0.05 0.05 0.03 -0.04 3.22 3.31 1umcA1 ARG 49 HD3 0.04 -0.07 0.14 -0.04 3.22 3.29 1umcA1 MET 50 H -0.04 0.81 -0.06 -0.55 8.47 8.64 1umcA1 MET 50 HA -0.02 -0.01 0.47 -0.75 4.52 4.20 1umcA1 MET 50 HB2 -0.04 0.10 0.12 -0.04 2.15 2.29 1umcA1 MET 50 HB3 -0.03 -0.04 0.00 -0.04 2.03 1.93 1umcA1 MET 50 HG2 -0.02 -0.05 0.02 -0.04 2.63 2.54 1umcA1 MET 50 HG3 -0.04 0.06 0.05 -0.04 2.56 2.60 1umcA1 MET 50 HE3 -0.03 0.02 0.01 -0.04 2.10 2.06 1umcA1 LEU 51 H -0.06 0.68 -0.16 -0.55 8.37 8.28 1umcA1 LEU 51 HA -0.07 0.04 0.45 -0.75 4.35 4.02 1umcA1 LEU 51 HB2 -0.08 0.05 0.08 -0.04 1.64 1.64 1umcA1 LEU 51 HB3 -0.12 0.12 0.16 -0.04 1.64 1.75 1umcA1 LEU 51 HG -0.76 -0.07 -0.27 -0.04 1.64 0.50 1umcA1 LEU 51 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 1umcA1 LEU 51 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.61 1umcA1 ASP 52 H -0.10 0.51 -0.19 -0.55 8.40 8.08 1umcA1 ASP 52 HA -0.32 0.01 0.41 -0.75 4.63 3.98 1umcA1 ASP 52 HB2 -0.00 0.14 0.16 -0.04 2.71 2.97 1umcA1 ASP 52 HB3 -0.00 0.16 0.16 -0.04 2.70 2.98 1umcA1 GLU 53 H -0.02 0.48 -0.12 -0.55 8.60 8.39 1umcA1 GLU 53 HA 0.01 0.02 0.50 -0.75 4.29 4.07 1umcA1 GLU 53 HB2 -0.00 0.11 0.12 -0.04 2.09 2.28 1umcA1 GLU 53 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 1umcA1 GLU 53 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1umcA1 GLU 53 HG3 0.01 0.22 0.14 -0.04 2.34 2.67 1umcA1 ARG 54 H -0.01 0.39 -0.38 -0.55 8.46 7.91 1umcA1 ARG 54 HA 0.03 0.03 0.46 -0.75 4.34 4.10 1umcA1 ARG 54 HB2 0.02 0.07 0.14 -0.04 1.90 2.08 1umcA1 ARG 54 HB3 0.06 0.18 0.21 -0.04 1.80 2.21 1umcA1 ARG 54 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.63 1umcA1 ARG 54 HG3 0.07 -0.02 -0.16 -0.04 1.67 1.52 1umcA1 ARG 54 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1umcA1 ARG 54 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 1umcA1 TYR 55 H 0.14 0.47 -0.18 -0.55 8.29 8.16 1umcA1 TYR 55 HA -0.08 0.04 0.38 -0.75 4.56 4.14 1umcA1 TYR 55 HB2 -0.12 0.18 0.20 -0.04 3.06 3.28 1umcA1 TYR 55 HB3 -0.12 -0.07 -0.06 -0.04 2.98 2.69 1umcA1 TYR 55 HD2 -0.20 -0.06 -0.03 -0.04 7.15 6.82 1umcA1 TYR 55 HE2 -0.25 -0.01 -0.03 -0.04 6.85 6.51 1umcA1 THR 56 H 0.07 0.32 -0.36 -0.55 8.28 7.76 1umcA1 THR 56 HA 0.01 0.01 0.37 -0.75 4.39 4.03 1umcA1 THR 56 HB 0.02 0.26 0.15 -0.04 4.32 4.71 1umcA1 THR 56 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1umcA1 ILE 57 H 0.02 0.36 -0.28 -0.55 8.25 7.81 1umcA1 ILE 57 HA -0.00 0.02 0.49 -0.75 4.18 3.93 1umcA1 ILE 57 HB 0.01 0.18 0.17 -0.04 1.89 2.20 1umcA1 ILE 57 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1umcA1 ILE 57 HG13 0.01 0.11 0.09 -0.04 1.21 1.38 1umcA1 ILE 57 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1umcA1 ILE 57 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 1umcA1 LEU 58 H -0.01 0.43 -0.15 -0.55 8.37 8.10 1umcA1 LEU 58 HA -0.04 0.03 0.36 -0.75 4.35 3.95 1umcA1 LEU 58 HB2 -0.12 0.13 0.11 -0.04 1.64 1.71 1umcA1 LEU 58 HB3 -0.11 -0.03 -0.04 -0.04 1.64 1.42 1umcA1 LEU 58 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 1umcA1 LEU 58 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.60 1umcA1 LEU 58 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.75 1umcA1 ILE 59 H -0.03 0.35 -0.42 -0.55 8.25 7.59 1umcA1 ILE 59 HA -0.04 0.25 0.52 -0.75 4.18 4.16 1umcA1 ILE 59 HB -0.03 0.12 0.17 -0.04 1.89 2.11 1umcA1 ILE 59 HG12 -0.07 0.04 -0.12 -0.04 1.49 1.30 1umcA1 ILE 59 HG13 -0.07 -0.13 -0.07 -0.04 1.21 0.90 1umcA1 ILE 59 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1umcA1 ILE 59 HD13 -0.04 0.07 -0.26 -0.04 0.88 0.60 1umcA1 ARG 60 H -0.02 0.43 0.05 -0.55 8.46 8.38 1umcA1 ARG 60 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1umcA1 ARG 60 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 1umcA1 ARG 60 HB3 -0.01 0.04 0.21 -0.04 1.80 2.00 1umcA1 ARG 60 HG2 -0.01 0.03 -0.17 -0.04 1.67 1.49 1umcA1 ARG 60 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 1umcA1 ARG 60 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1umcA1 ARG 60 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1umcA1 THR 61 H -0.02 0.62 -0.22 -0.55 8.28 8.11 1umcA1 THR 61 HA -0.01 0.08 0.55 -0.75 4.39 4.25 1umcA1 THR 61 HB -0.01 -0.03 0.13 -0.04 4.32 4.36 1umcA1 THR 61 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1umcA1 GLY 62 H -0.02 0.48 -0.65 -0.55 8.43 7.69 1umcA1 GLY 62 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 1umcA1 GLY 62 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.84 1umcA1 LYS 63 H -0.03 0.36 -0.14 -0.55 8.42 8.06 1umcA1 LYS 63 HA -0.03 0.09 0.51 -0.75 4.32 4.14 1umcA1 LYS 63 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 1umcA1 LYS 63 HB3 -0.05 -0.04 -0.01 -0.04 1.79 1.65 1umcA1 LYS 63 HG2 -0.03 0.08 -0.11 -0.04 1.46 1.37 1umcA1 LYS 63 HG3 -0.03 -0.10 -0.02 -0.04 1.46 1.26 1umcA1 LYS 63 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 1umcA1 LYS 63 HD3 -0.03 0.08 -0.02 -0.04 1.68 1.68 1umcA1 LYS 63 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1umcA1 LYS 63 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1umcA1 THR 64 H -0.05 0.37 -0.07 -0.55 8.28 7.98 1umcA1 THR 64 HA -0.04 0.29 0.78 -0.75 4.39 4.66 1umcA1 THR 64 HB -0.13 -0.02 -0.23 -0.04 4.32 3.90 1umcA1 THR 64 HG23 -0.13 -0.07 -0.35 -0.04 1.22 0.63 1umcA1 SER 65 H 0.00 0.23 0.13 -0.55 8.46 8.28 1umcA1 SER 65 HA 0.02 0.22 0.73 -0.75 4.49 4.70 1umcA1 SER 65 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 1umcA1 SER 65 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 1umcA1 PHE 66 H 0.08 0.18 -0.13 -0.55 8.34 7.92 1umcA1 PHE 66 HA -0.02 0.01 0.54 -0.75 4.62 4.39 1umcA1 PHE 66 HB2 -0.02 0.19 -0.17 -0.04 3.15 3.11 1umcA1 PHE 66 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.92 1umcA1 PHE 66 HD2 0.00 0.02 -0.28 -0.04 7.28 6.98 1umcA1 PHE 66 HE2 -0.03 -0.04 -0.16 -0.04 7.38 7.11 1umcA1 PHE 66 HZ -0.21 -0.05 -0.11 -0.04 7.32 6.91 1umcA1 ILE 67 H -0.61 0.12 0.20 -0.55 8.25 7.41 1umcA1 ILE 67 HA -0.07 0.22 0.73 -0.75 4.18 4.31 1umcA1 ILE 67 HB 0.08 -0.05 -0.05 -0.04 1.89 1.83 1umcA1 ILE 67 HG12 -0.15 -0.00 -0.03 -0.04 1.49 1.26 1umcA1 ILE 67 HG13 -0.16 -0.04 -0.31 -0.04 1.21 0.65 1umcA1 ILE 67 HG23 -0.13 0.04 -0.27 -0.04 0.93 0.53 1umcA1 ILE 67 HD13 -0.00 0.03 -0.24 -0.04 0.88 0.64 1umcA1 ALA 68 H 0.08 0.21 -0.00 -0.55 8.40 8.15 1umcA1 ALA 68 HA -0.25 0.26 0.89 -0.75 4.34 4.49 1umcA1 ALA 68 HB3 0.12 0.02 0.03 -0.04 1.41 1.53 1umcA1 PRO 69 HA 0.05 -0.08 0.44 -0.51 4.44 4.34 1umcA1 PRO 69 HB2 -0.01 0.08 0.03 -0.04 2.28 2.34 1umcA1 PRO 69 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 1umcA1 PRO 69 HG2 -0.04 0.08 -0.07 -0.04 2.03 1.96 1umcA1 PRO 69 HG3 -0.02 0.01 -0.06 -0.04 2.03 1.92 1umcA1 PRO 69 HD2 -0.12 0.41 -0.12 -0.04 3.68 3.82 1umcA1 PRO 69 HD3 -0.16 0.12 -0.24 -0.04 3.65 3.33 1umcA1 ALA 70 H 0.03 0.08 0.24 -0.55 8.40 8.21 1umcA1 ALA 70 HA -0.37 0.27 0.87 -0.75 4.34 4.36 1umcA1 ALA 70 HB3 -0.42 0.03 0.17 -0.04 1.41 1.15 1umcA1 ALA 71 H 0.02 0.09 -0.07 -0.55 8.40 7.90 1umcA1 ALA 71 HA 0.09 -0.02 0.51 -0.75 4.34 4.16 1umcA1 ALA 71 HB3 0.19 0.03 0.11 -0.04 1.41 1.70 1umcA1 GLY 72 H 0.10 0.01 0.32 -0.55 8.43 8.32 1umcA1 GLY 72 HA2 -0.13 -0.00 0.49 -0.51 4.01 3.85 1umcA1 GLY 72 HA3 -0.38 0.52 1.04 -0.51 4.01 4.67 1umcA1 HIS 73 H 0.13 0.67 0.06 -0.55 8.41 8.72 1umcA1 HIS 73 HA -0.05 0.17 0.76 -0.75 4.63 4.76 1umcA1 HIS 73 HB2 -0.11 0.19 0.14 -0.04 3.26 3.45 1umcA1 HIS 73 HB3 -0.08 -0.10 0.13 -0.04 3.20 3.10 1umcA1 HIS 73 HD2 -0.11 0.09 -0.38 -0.04 6.97 6.52 1umcA1 HIS 73 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 1umcA1 GLU 74 H 0.06 0.01 -0.05 -0.55 8.60 8.07 1umcA1 GLU 74 HA 0.01 0.05 0.35 -0.75 4.29 3.95 1umcA1 GLU 74 HB2 0.05 -0.05 0.13 -0.04 2.09 2.17 1umcA1 GLU 74 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 1umcA1 GLU 74 HG2 0.01 0.24 0.14 -0.04 2.34 2.69 1umcA1 GLU 74 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1umcA1 ALA 75 H 0.03 0.15 -0.13 -0.55 8.40 7.90 1umcA1 ALA 75 HA -0.02 0.05 0.33 -0.75 4.34 3.94 1umcA1 ALA 75 HB3 -0.00 0.08 -0.11 -0.04 1.41 1.34 1umcA1 ALA 76 H -0.01 0.15 -0.24 -0.55 8.40 7.74 1umcA1 ALA 76 HA -0.02 0.05 0.36 -0.75 4.34 3.97 1umcA1 ALA 76 HB3 -0.05 0.03 0.06 -0.04 1.41 1.40 1umcA1 GLN 77 H 0.01 0.64 -0.02 -0.55 8.47 8.56 1umcA1 GLN 77 HA 0.01 0.06 0.36 -0.75 4.36 4.04 1umcA1 GLN 77 HB2 -0.01 0.05 0.00 -0.04 2.15 2.16 1umcA1 GLN 77 HB3 -0.01 -0.08 -0.16 -0.04 2.02 1.72 1umcA1 GLN 77 HG2 0.00 0.02 -0.01 -0.04 2.40 2.37 1umcA1 GLN 77 HG3 0.04 0.06 0.02 -0.04 2.39 2.47 1umcA1 GLN 77 HE21 -0.31 0.37 0.10 -0.04 6.97 7.09 1umcA1 GLN 77 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1umcA1 VAL 78 H 0.02 0.67 -0.11 -0.55 8.24 8.27 1umcA1 VAL 78 HA 0.06 0.06 0.35 -0.75 4.13 3.84 1umcA1 VAL 78 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1umcA1 VAL 78 HG13 0.13 0.05 -0.11 -0.04 0.97 0.99 1umcA1 VAL 78 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 1umcA1 ALA 79 H 0.03 0.43 -0.28 -0.55 8.40 8.03 1umcA1 ALA 79 HA 0.14 0.01 0.34 -0.75 4.34 4.07 1umcA1 ALA 79 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1umcA1 ILE 80 H 0.04 0.47 -0.20 -0.55 8.25 8.00 1umcA1 ILE 80 HA 0.02 0.03 0.30 -0.75 4.18 3.78 1umcA1 ILE 80 HB 0.03 0.04 0.06 -0.04 1.89 1.97 1umcA1 ILE 80 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.34 1umcA1 ILE 80 HG13 -0.00 0.19 0.03 -0.04 1.21 1.39 1umcA1 ILE 80 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.70 1umcA1 ILE 80 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.62 1umcA1 ALA 81 H 0.03 0.40 -0.25 -0.55 8.40 8.03 1umcA1 ALA 81 HA -0.02 0.01 0.28 -0.75 4.34 3.86 1umcA1 ALA 81 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.23 1umcA1 HIS 82 H 0.14 0.30 -0.43 -0.55 8.41 7.87 1umcA1 HIS 82 HA 0.07 0.22 0.75 -0.75 4.63 4.91 1umcA1 HIS 82 HB2 0.06 0.03 0.08 -0.04 3.26 3.39 1umcA1 HIS 82 HB3 0.02 -0.08 0.04 -0.04 3.20 3.14 1umcA1 HIS 82 HD2 -0.01 0.12 -0.05 -0.04 6.97 6.99 1umcA1 HIS 82 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 1umcA1 ALA 83 H 0.14 0.32 -0.16 -0.55 8.40 8.16 1umcA1 ALA 83 HA 0.03 0.01 0.52 -0.75 4.34 4.15 1umcA1 ALA 83 HB3 -0.09 -0.02 -0.00 -0.04 1.41 1.26 1umcA1 ILE 84 H 0.06 0.21 -0.42 -0.55 8.25 7.55 1umcA1 ILE 84 HA 0.06 0.19 0.83 -0.75 4.18 4.51 1umcA1 ILE 84 HB 0.07 -0.13 0.00 -0.04 1.89 1.79 1umcA1 ILE 84 HG12 0.03 0.16 -0.07 -0.04 1.49 1.57 1umcA1 ILE 84 HG13 0.04 0.08 -0.39 -0.04 1.21 0.89 1umcA1 ILE 84 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.73 1umcA1 ILE 84 HD13 0.05 -0.03 -0.23 -0.04 0.88 0.64 1umcA1 ARG 85 H 0.13 0.10 0.06 -0.55 8.46 8.20 1umcA1 ARG 85 HA 0.08 0.24 0.80 -0.75 4.34 4.71 1umcA1 ARG 85 HB2 0.14 0.04 0.01 -0.04 1.90 2.04 1umcA1 ARG 85 HB3 0.33 -0.09 0.21 -0.04 1.80 2.20 1umcA1 ARG 85 HG2 0.00 -0.00 0.00 -0.04 1.67 1.63 1umcA1 ARG 85 HG3 0.14 -0.01 -0.08 -0.04 1.67 1.68 1umcA1 ARG 85 HD2 0.06 0.05 0.05 -0.04 3.22 3.34 1umcA1 ARG 85 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.12 1umcA1 PRO 86 HA 0.03 0.04 0.45 -0.51 4.44 4.45 1umcA1 PRO 86 HB2 -0.02 0.07 0.06 -0.04 2.28 2.34 1umcA1 PRO 86 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 1umcA1 PRO 86 HG2 0.00 -0.06 0.13 -0.04 2.03 2.06 1umcA1 PRO 86 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 1umcA1 PRO 86 HD2 0.04 0.07 0.30 -0.04 3.68 4.04 1umcA1 PRO 86 HD3 0.00 0.33 0.02 -0.04 3.65 3.97 1umcA1 GLY 87 H -0.01 0.26 0.10 -0.55 8.43 8.24 1umcA1 GLY 87 HA2 -0.02 0.10 0.44 -0.51 4.01 4.02 1umcA1 GLY 87 HA3 0.04 0.10 0.70 -0.51 4.01 4.33 1umcA1 PHE 88 H 0.19 0.33 -0.43 -0.55 8.34 7.88 1umcA1 PHE 88 HA 0.08 0.14 0.89 -0.75 4.62 4.97 1umcA1 PHE 88 HB2 0.04 -0.04 -0.05 -0.04 3.15 3.06 1umcA1 PHE 88 HB3 0.05 0.05 0.16 -0.04 3.06 3.28 1umcA1 PHE 88 HD2 0.06 -0.03 0.02 -0.04 7.28 7.28 1umcA1 PHE 88 HE2 0.04 0.08 -0.06 -0.04 7.38 7.40 1umcA1 PHE 88 HZ 0.03 0.27 -0.12 -0.04 7.32 7.46 1umcA1 ASP 89 H 0.17 0.45 0.23 -0.55 8.40 8.71 1umcA1 ASP 89 HA -0.07 0.03 0.67 -0.75 4.63 4.51 1umcA1 ASP 89 HB2 0.09 -0.07 0.01 -0.04 2.71 2.69 1umcA1 ASP 89 HB3 0.07 0.16 0.14 -0.04 2.70 3.03 1umcA1 TRP 90 H 0.30 0.47 0.38 -0.55 7.97 8.57 1umcA1 TRP 90 HA -0.01 0.29 0.98 -0.75 4.62 5.13 1umcA1 TRP 90 HB2 0.09 -0.03 0.12 -0.04 3.23 3.36 1umcA1 TRP 90 HB3 0.07 -0.03 0.03 -0.04 3.23 3.26 1umcA1 TRP 90 HD1 -0.11 0.08 -0.23 -0.04 7.22 6.92 1umcA1 TRP 90 HE1 -0.04 0.04 -0.06 -0.04 10.20 10.11 1umcA1 TRP 90 HE3 -0.32 -0.00 -0.05 -0.04 7.59 7.17 1umcA1 TRP 90 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 1umcA1 TRP 90 HZ3 0.13 -0.05 -0.06 -0.04 7.13 7.10 1umcA1 TRP 90 HH2 0.08 -0.03 -0.04 -0.04 7.19 7.16 1umcA1 VAL 91 H -0.02 0.82 0.44 -0.55 8.24 8.92 1umcA1 VAL 91 HA 0.16 0.21 1.00 -0.75 4.13 4.75 1umcA1 VAL 91 HB 0.12 -0.00 0.11 -0.04 2.12 2.31 1umcA1 VAL 91 HG13 0.05 -0.04 -0.21 -0.04 0.97 0.73 1umcA1 VAL 91 HG23 0.12 0.01 -0.26 -0.04 0.95 0.79 1umcA1 PHE 92 H 0.30 0.69 0.26 -0.55 8.34 9.04 1umcA1 PHE 92 HA 0.12 0.20 0.87 -0.75 4.62 5.06 1umcA1 PHE 92 HB2 0.10 -0.03 0.22 -0.04 3.15 3.40 1umcA1 PHE 92 HB3 0.27 0.01 0.10 -0.04 3.06 3.40 1umcA1 PHE 92 HD2 -0.05 0.04 -0.16 -0.04 7.28 7.07 1umcA1 PHE 92 HE2 -0.72 -0.01 -0.16 -0.04 7.38 6.46 1umcA1 PHE 92 HZ -0.33 0.00 -0.11 -0.04 7.32 6.85 1umcA1 PRO 93 HA 0.10 0.02 0.70 -0.51 4.44 4.76 1umcA1 PRO 93 HB2 -0.15 -0.01 0.06 -0.04 2.28 2.14 1umcA1 PRO 93 HB3 -0.17 -0.02 -0.04 -0.04 2.02 1.75 1umcA1 PRO 93 HG2 -0.60 0.08 -0.20 -0.04 2.03 1.27 1umcA1 PRO 93 HG3 -2.45 -0.00 -0.17 -0.04 2.03 -0.64 1umcA1 PRO 93 HD2 -0.38 0.37 0.07 -0.04 3.68 3.70 1umcA1 PRO 93 HD3 -0.55 0.10 -0.57 -0.04 3.65 2.59 1umcA1 TYR 94 H 0.05 0.02 0.14 -0.55 8.29 7.94 1umcA1 TYR 94 HA -0.29 0.32 0.82 -0.75 4.56 4.65 1umcA1 TYR 94 HB2 -0.28 -0.01 0.22 -0.04 3.06 2.95 1umcA1 TYR 94 HB3 -0.18 0.16 0.01 -0.04 2.98 2.94 1umcA1 TYR 94 HD2 -0.70 0.10 -0.07 -0.04 7.15 6.45 1umcA1 TYR 94 HE2 -0.21 0.06 -0.08 -0.04 6.85 6.58 1umcA1 TYR 95 H -0.10 0.19 0.15 -0.55 8.29 7.98 1umcA1 TYR 95 HA -0.15 0.29 0.38 -0.75 4.56 4.33 1umcA1 TYR 95 HB2 0.00 0.04 0.12 -0.04 3.06 3.18 1umcA1 TYR 95 HB3 -0.22 0.13 0.14 -0.04 2.98 3.00 1umcA1 TYR 95 HD2 0.04 0.09 -0.09 -0.04 7.15 7.16 1umcA1 TYR 95 HE2 0.17 0.02 0.03 -0.04 6.85 7.03 1umcA1 ARG 96 H -1.46 0.01 -0.28 -0.55 8.46 6.18 1umcA1 ARG 96 HA -0.20 0.27 0.71 -0.75 4.34 4.37 1umcA1 ARG 96 HB2 -0.44 -0.01 0.05 -0.04 1.90 1.45 1umcA1 ARG 96 HB3 -0.80 -0.06 0.00 -0.04 1.80 0.90 1umcA1 ARG 96 HG2 -0.52 -0.15 0.12 -0.04 1.67 1.08 1umcA1 ARG 96 HG3 -0.22 0.21 -0.11 -0.04 1.67 1.51 1umcA1 ARG 96 HD2 -0.63 -0.11 -0.01 -0.04 3.22 2.44 1umcA1 ARG 96 HD3 -0.53 0.16 0.03 -0.04 3.22 2.84 1umcA1 ASP 97 H -0.40 0.56 -0.31 -0.55 8.40 7.70 1umcA1 ASP 97 HA -0.26 0.08 0.69 -0.75 4.63 4.39 1umcA1 ASP 97 HB2 -0.04 0.27 0.11 -0.04 2.71 3.01 1umcA1 ASP 97 HB3 0.07 -0.07 0.19 -0.04 2.70 2.85 1umcA1 HIS 98 H -0.48 0.33 -0.39 -0.55 8.41 7.33 1umcA1 HIS 98 HA -0.02 0.13 0.40 -0.75 4.63 4.39 1umcA1 HIS 98 HB2 -0.09 0.01 0.02 -0.04 3.26 3.16 1umcA1 HIS 98 HB3 0.06 0.09 0.04 -0.04 3.20 3.35 1umcA1 HIS 98 HD2 -0.31 -0.01 -0.20 -0.04 6.97 6.41 1umcA1 HIS 98 HE1 -0.05 0.27 0.05 -0.04 7.75 7.97 1umcA1 GLY 99 H -0.32 0.16 -0.24 -0.55 8.43 7.48 1umcA1 GLY 99 HA2 -0.03 0.11 0.46 -0.51 4.01 4.05 1umcA1 GLY 99 HA3 -0.09 0.01 0.23 -0.51 4.01 3.66 1umcA1 LEU 100 H -0.06 0.05 -0.25 -0.55 8.37 7.57 1umcA1 LEU 100 HA -0.01 0.14 0.26 -0.75 4.35 3.99 1umcA1 LEU 100 HB2 0.02 -0.09 0.07 -0.04 1.64 1.60 1umcA1 LEU 100 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 1umcA1 LEU 100 HG 0.25 0.06 -0.25 -0.04 1.64 1.66 1umcA1 LEU 100 HD13 0.05 0.04 -0.06 -0.04 0.93 0.91 1umcA1 LEU 100 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1umcA1 ALA 101 H -0.03 0.46 -0.22 -0.55 8.40 8.06 1umcA1 ALA 101 HA -0.54 0.09 0.30 -0.75 4.34 3.43 1umcA1 ALA 101 HB3 -0.33 0.02 -0.01 -0.04 1.41 1.05 1umcA1 LEU 102 H -0.08 0.43 -0.32 -0.55 8.37 7.85 1umcA1 LEU 102 HA -0.08 0.11 0.40 -0.75 4.35 4.02 1umcA1 LEU 102 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 1umcA1 LEU 102 HB3 -0.04 0.05 0.14 -0.04 1.64 1.75 1umcA1 LEU 102 HG -0.03 0.02 -0.20 -0.04 1.64 1.39 1umcA1 LEU 102 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1umcA1 LEU 102 HD23 -0.04 -0.03 -0.19 -0.04 0.89 0.59 1umcA1 ALA 103 H -0.06 0.50 -0.11 -0.55 8.40 8.19 1umcA1 ALA 103 HA -0.03 0.00 0.36 -0.75 4.34 3.91 1umcA1 ALA 103 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 1umcA1 LEU 104 H -0.12 0.34 -0.45 -0.55 8.37 7.59 1umcA1 LEU 104 HA -0.12 0.12 0.44 -0.75 4.35 4.03 1umcA1 LEU 104 HB2 -0.09 0.08 0.06 -0.04 1.64 1.65 1umcA1 LEU 104 HB3 -0.21 -0.02 0.02 -0.04 1.64 1.39 1umcA1 LEU 104 HG -0.07 -0.02 0.01 -0.04 1.64 1.51 1umcA1 LEU 104 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 1umcA1 LEU 104 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.75 1umcA1 GLY 105 H -0.11 0.33 -0.45 -0.55 8.43 7.66 1umcA1 GLY 105 HA2 -0.06 -0.01 0.19 -0.51 4.01 3.62 1umcA1 GLY 105 HA3 -0.07 0.18 0.79 -0.51 4.01 4.41 1umcA1 ILE 106 H -0.16 0.40 0.05 -0.55 8.25 7.99 1umcA1 ILE 106 HA -0.12 0.09 0.49 -0.75 4.18 3.89 1umcA1 ILE 106 HB -0.23 0.01 -0.06 -0.04 1.89 1.57 1umcA1 ILE 106 HG12 -0.23 -0.02 -0.09 -0.04 1.49 1.10 1umcA1 ILE 106 HG13 -0.36 0.09 -0.07 -0.04 1.21 0.84 1umcA1 ILE 106 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.55 1umcA1 ILE 106 HD13 -0.76 -0.03 -0.13 -0.04 0.88 -0.09 1umcA1 PRO 107 HA -0.03 0.07 0.43 -0.51 4.44 4.40 1umcA1 PRO 107 HB2 -0.02 -0.14 0.12 -0.04 2.28 2.19 1umcA1 PRO 107 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1umcA1 PRO 107 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 1umcA1 PRO 107 HG3 -0.03 0.14 0.12 -0.04 2.03 2.21 1umcA1 PRO 107 HD2 -0.06 0.02 0.20 -0.04 3.68 3.80 1umcA1 PRO 107 HD3 -0.06 0.29 0.30 -0.04 3.65 4.14 1umcA1 LEU 108 H -0.02 0.22 0.19 -0.55 8.37 8.22 1umcA1 LEU 108 HA -0.01 0.07 0.40 -0.75 4.35 4.06 1umcA1 LEU 108 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1umcA1 LEU 108 HB3 0.00 0.00 -0.03 -0.04 1.64 1.57 1umcA1 LEU 108 HG -0.02 0.07 0.05 -0.04 1.64 1.71 1umcA1 LEU 108 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1umcA1 LEU 108 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1umcA1 LYS 109 H -0.01 0.09 -0.23 -0.55 8.42 7.72 1umcA1 LYS 109 HA -0.00 0.18 0.36 -0.75 4.32 4.11 1umcA1 LYS 109 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1umcA1 LYS 109 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1umcA1 LYS 109 HG2 0.00 0.09 -0.25 -0.04 1.46 1.26 1umcA1 LYS 109 HG3 0.00 0.00 -0.18 -0.04 1.46 1.24 1umcA1 LYS 109 HD2 0.01 0.09 -0.08 -0.04 1.69 1.66 1umcA1 LYS 109 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1umcA1 LYS 109 HE2 0.00 0.07 -0.05 -0.04 2.99 2.97 1umcA1 LYS 109 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 1umcA1 GLU 110 H -0.01 0.22 -0.38 -0.55 8.60 7.88 1umcA1 GLU 110 HA 0.00 0.27 0.51 -0.75 4.29 4.33 1umcA1 GLU 110 HB2 -0.03 0.11 0.09 -0.04 2.09 2.22 1umcA1 GLU 110 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1umcA1 GLU 110 HG2 -0.00 0.22 0.12 -0.04 2.34 2.64 1umcA1 GLU 110 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 1umcA1 LEU 111 H -0.01 0.41 -0.08 -0.55 8.37 8.15 1umcA1 LEU 111 HA 0.03 0.04 0.46 -0.75 4.35 4.12 1umcA1 LEU 111 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 1umcA1 LEU 111 HB3 0.09 -0.05 -0.07 -0.04 1.64 1.57 1umcA1 LEU 111 HG -0.06 0.10 -0.19 -0.04 1.64 1.45 1umcA1 LEU 111 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1umcA1 LEU 111 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1umcA1 LEU 112 H 0.02 0.82 0.01 -0.55 8.37 8.67 1umcA1 LEU 112 HA -0.04 0.01 0.45 -0.75 4.35 4.01 1umcA1 LEU 112 HB2 -0.00 0.15 -0.03 -0.04 1.64 1.72 1umcA1 LEU 112 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 1umcA1 LEU 112 HG 0.05 -0.02 0.01 -0.04 1.64 1.64 1umcA1 LEU 112 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 1umcA1 LEU 112 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1umcA1 GLY 113 H 0.00 0.33 -0.50 -0.55 8.43 7.72 1umcA1 GLY 113 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 1umcA1 GLY 113 HA3 0.01 0.15 0.14 -0.51 4.01 3.80 1umcA1 GLN 114 H 0.01 0.45 -0.37 -0.55 8.47 8.02 1umcA1 GLN 114 HA 0.02 0.01 0.42 -0.75 4.36 4.06 1umcA1 GLN 114 HB2 0.04 0.10 0.15 -0.04 2.15 2.40 1umcA1 GLN 114 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 1umcA1 GLN 114 HG2 0.04 -0.04 -0.05 -0.04 2.40 2.32 1umcA1 GLN 114 HG3 0.07 -0.01 -0.25 -0.04 2.39 2.17 1umcA1 GLN 114 HE21 0.06 0.48 -0.34 -0.04 6.97 7.13 1umcA1 GLN 114 HE22 0.03 -0.04 -0.16 -0.04 7.69 7.49 1umcA1 MET 115 H -0.02 0.31 -0.29 -0.55 8.47 7.92 1umcA1 MET 115 HA -0.04 -0.09 0.47 -0.75 4.52 4.11 1umcA1 MET 115 HB2 -0.15 0.14 0.16 -0.04 2.15 2.26 1umcA1 MET 115 HB3 -0.26 -0.05 0.03 -0.04 2.03 1.72 1umcA1 MET 115 HG2 -0.07 0.34 0.10 -0.04 2.63 2.96 1umcA1 MET 115 HG3 -0.57 -0.08 -0.01 -0.04 2.56 1.86 1umcA1 MET 115 HE3 -0.54 0.02 0.08 -0.04 2.10 1.61 1umcA1 LEU 116 H -0.04 0.45 -0.22 -0.55 8.37 8.00 1umcA1 LEU 116 HA -0.05 0.21 0.76 -0.75 4.35 4.52 1umcA1 LEU 116 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 1umcA1 LEU 116 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1umcA1 LEU 116 HG -0.05 0.18 0.01 -0.04 1.64 1.74 1umcA1 LEU 116 HD13 -0.08 -0.01 -0.22 -0.04 0.93 0.58 1umcA1 LEU 116 HD23 -0.03 -0.04 -0.10 -0.04 0.89 0.68 1umcA1 ALA 117 H -0.02 0.16 -0.40 -0.55 8.40 7.61 1umcA1 ALA 117 HA 0.00 -0.07 0.36 -0.75 4.34 3.88 1umcA1 ALA 117 HB3 -0.02 0.06 0.03 -0.04 1.41 1.44 1umcA1 THR 118 H -0.01 0.23 -0.05 -0.55 8.28 7.90 1umcA1 THR 118 HA -0.04 0.19 0.78 -0.75 4.39 4.57 1umcA1 THR 118 HB -0.03 0.13 0.08 -0.04 4.32 4.46 1umcA1 THR 118 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.01 1umcA1 LYS 119 H -0.05 0.87 0.04 -0.55 8.42 8.73 1umcA1 LYS 119 HA 0.14 0.03 0.26 -0.75 4.32 4.00 1umcA1 LYS 119 HB2 0.00 0.10 -0.05 -0.04 1.87 1.88 1umcA1 LYS 119 HB3 0.11 -0.10 0.08 -0.04 1.79 1.84 1umcA1 LYS 119 HG2 -0.26 -0.11 -0.31 -0.04 1.46 0.73 1umcA1 LYS 119 HG3 -0.14 0.19 -0.24 -0.04 1.46 1.22 1umcA1 LYS 119 HD2 -0.71 -0.11 0.04 -0.04 1.69 0.87 1umcA1 LYS 119 HD3 -0.48 0.06 0.05 -0.04 1.68 1.27 1umcA1 LYS 119 HE2 -0.09 0.11 0.04 -0.04 2.99 3.02 1umcA1 LYS 119 HE3 0.03 -0.05 0.02 -0.04 2.99 2.96 1umcA1 ALA 120 H 0.03 0.03 -0.84 -0.55 8.40 7.07 1umcA1 ALA 120 HA 0.04 0.07 0.39 -0.75 4.34 4.09 1umcA1 ALA 120 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1umcA1 ASP 121 H 0.06 0.67 -0.24 -0.55 8.40 8.34 1umcA1 ASP 121 HA 0.03 0.13 0.59 -0.75 4.63 4.63 1umcA1 ASP 121 HB2 0.03 0.01 -0.69 -0.04 2.71 2.02 1umcA1 ASP 121 HB3 0.06 0.20 0.02 -0.04 2.70 2.95 1umcA1 PRO 122 HA 0.00 0.15 0.42 -0.51 4.44 4.51 1umcA1 PRO 122 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.30 1umcA1 PRO 122 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 1umcA1 PRO 122 HG2 -0.00 0.12 0.12 -0.04 2.03 2.23 1umcA1 PRO 122 HG3 -0.01 -0.04 0.17 -0.04 2.03 2.10 1umcA1 PRO 122 HD2 0.01 0.06 0.34 -0.04 3.68 4.05 1umcA1 PRO 122 HD3 0.01 0.28 0.33 -0.04 3.65 4.23 1umcA1 ASN 123 H 0.02 0.00 -0.61 -0.55 8.53 7.40 1umcA1 ASN 123 HA -0.03 0.19 0.63 -0.75 4.76 4.79 1umcA1 ASN 123 HB2 0.02 -0.05 -0.03 -0.04 2.88 2.78 1umcA1 ASN 123 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 1umcA1 ASN 123 HD21 0.03 -0.04 0.12 -0.04 7.03 7.10 1umcA1 ASN 123 HD22 0.03 -0.05 0.03 -0.04 7.74 7.71 1umcA1 LYS 124 H 0.07 0.56 -0.42 -0.55 8.42 8.07 1umcA1 LYS 124 HA 0.28 0.16 0.21 -0.75 4.32 4.21 1umcA1 LYS 124 HB2 0.04 0.11 -0.22 -0.04 1.87 1.76 1umcA1 LYS 124 HB3 0.39 -0.01 0.08 -0.04 1.79 2.21 1umcA1 LYS 124 HG2 -0.22 0.03 -0.05 -0.04 1.46 1.18 1umcA1 LYS 124 HG3 -0.11 0.04 -0.32 -0.04 1.46 1.03 1umcA1 LYS 124 HD2 -0.25 0.03 -0.14 -0.04 1.69 1.29 1umcA1 LYS 124 HD3 -0.74 -0.04 -0.06 -0.04 1.68 0.81 1umcA1 LYS 124 HE2 -0.79 -0.02 -0.03 -0.04 2.99 2.11 1umcA1 LYS 124 HE3 -0.31 0.06 -0.05 -0.04 2.99 2.65 1umcA1 GLY 125 H 0.06 -0.03 -0.28 -0.55 8.43 7.63 1umcA1 GLY 125 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1umcA1 GLY 125 HA3 0.04 0.11 0.28 -0.51 4.01 3.93 1umcA1 ARG 126 H 0.02 0.25 -0.43 -0.55 8.46 7.74 1umcA1 ARG 126 HA -0.02 0.10 0.42 -0.75 4.34 4.09 1umcA1 ARG 126 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 1umcA1 ARG 126 HB3 -0.05 -0.08 -0.01 -0.04 1.80 1.62 1umcA1 ARG 126 HG2 0.02 0.10 -0.06 -0.04 1.67 1.69 1umcA1 ARG 126 HG3 -0.03 -0.06 -0.02 -0.04 1.67 1.52 1umcA1 ARG 126 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.05 1umcA1 ARG 126 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1umcA1 GLN 127 H -0.05 0.04 -0.13 -0.55 8.47 7.78 1umcA1 GLN 127 HA -0.16 0.19 0.95 -0.75 4.36 4.59 1umcA1 GLN 127 HB2 -0.18 0.08 -0.05 -0.04 2.15 1.96 1umcA1 GLN 127 HB3 -0.49 -0.12 0.07 -0.04 2.02 1.44 1umcA1 GLN 127 HG2 -0.11 0.03 -0.20 -0.04 2.40 2.08 1umcA1 GLN 127 HG3 -0.07 -0.03 -0.13 -0.04 2.39 2.12 1umcA1 GLN 127 HE21 0.10 0.47 0.02 -0.04 6.97 7.52 1umcA1 GLN 127 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.59 1umcA1 MET 128 H -0.35 0.00 0.06 -0.55 8.47 7.64 1umcA1 MET 128 HA -0.10 0.15 0.39 -0.75 4.52 4.19 1umcA1 MET 128 HB2 -0.17 0.00 0.10 -0.04 2.15 2.04 1umcA1 MET 128 HB3 -0.19 -0.03 0.08 -0.04 2.03 1.85 1umcA1 MET 128 HG2 -0.48 -0.09 -0.00 -0.04 2.63 2.02 1umcA1 MET 128 HG3 -0.26 0.21 -0.23 -0.04 2.56 2.25 1umcA1 MET 128 HE3 -0.77 0.00 -0.07 -0.04 2.10 1.22 1umcA1 PRO 129 HA 0.08 0.08 0.36 -0.51 4.44 4.45 1umcA1 PRO 129 HB2 0.25 0.12 0.08 -0.04 2.28 2.69 1umcA1 PRO 129 HB3 0.03 -0.05 0.23 -0.04 2.02 2.18 1umcA1 PRO 129 HG2 0.05 -0.27 0.19 -0.04 2.03 1.97 1umcA1 PRO 129 HG3 0.00 0.37 0.22 -0.04 2.03 2.58 1umcA1 PRO 129 HD2 0.02 0.01 0.13 -0.04 3.68 3.79 1umcA1 PRO 129 HD3 -0.02 0.18 0.19 -0.04 3.65 3.95 1umcA1 GLU 130 H 0.15 0.09 0.09 -0.55 8.60 8.38 1umcA1 GLU 130 HA 0.23 -0.06 0.32 -0.75 4.29 4.04 1umcA1 GLU 130 HB2 0.37 0.26 0.07 -0.04 2.09 2.75 1umcA1 GLU 130 HB3 0.29 0.09 0.26 -0.04 1.99 2.60 1umcA1 GLU 130 HG2 0.29 0.08 -0.27 -0.04 2.34 2.40 1umcA1 GLU 130 HG3 0.36 -0.11 -0.21 -0.04 2.34 2.34 1umcA1 HIS 131 H 0.22 0.08 -0.27 -0.55 8.41 7.89 1umcA1 HIS 131 HA 0.08 0.10 0.69 -0.75 4.63 4.76 1umcA1 HIS 131 HB2 0.02 0.17 -0.10 -0.04 3.26 3.31 1umcA1 HIS 131 HB3 0.01 0.04 0.06 -0.04 3.20 3.27 1umcA1 HIS 131 HD2 0.01 0.16 -0.32 -0.04 6.97 6.78 1umcA1 HIS 131 HE1 -0.14 -0.08 -0.17 -0.04 7.75 7.32 1umcA1 PRO 132 HA 0.10 0.10 0.42 -0.51 4.44 4.55 1umcA1 PRO 132 HB2 0.12 0.02 -0.09 -0.04 2.28 2.30 1umcA1 PRO 132 HB3 0.10 -0.00 0.03 -0.04 2.02 2.11 1umcA1 PRO 132 HG2 0.46 0.07 -0.20 -0.04 2.03 2.31 1umcA1 PRO 132 HG3 0.21 -0.05 -0.14 -0.04 2.03 2.02 1umcA1 PRO 132 HD2 0.12 0.24 -0.43 -0.04 3.68 3.57 1umcA1 PRO 132 HD3 0.17 -0.03 -0.15 -0.04 3.65 3.59 1umcA1 GLY 133 H 0.09 0.20 0.07 -0.55 8.43 8.25 1umcA1 GLY 133 HA2 0.23 0.25 0.35 -0.51 4.01 4.32 1umcA1 GLY 133 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 1umcA1 SER 134 H 0.11 0.62 0.12 -0.55 8.46 8.76 1umcA1 SER 134 HA -0.03 0.16 0.85 -0.75 4.49 4.71 1umcA1 SER 134 HB2 -0.06 0.10 -0.11 -0.04 3.95 3.84 1umcA1 SER 134 HB3 -0.05 0.04 -0.02 -0.04 3.93 3.86 1umcA1 LYS 135 H -0.07 0.23 0.11 -0.55 8.42 8.13 1umcA1 LYS 135 HA -0.18 0.12 0.44 -0.75 4.32 3.95 1umcA1 LYS 135 HB2 -0.06 0.05 0.08 -0.04 1.87 1.90 1umcA1 LYS 135 HB3 -0.06 -0.03 0.13 -0.04 1.79 1.79 1umcA1 LYS 135 HG2 -0.05 0.04 -0.25 -0.04 1.46 1.17 1umcA1 LYS 135 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 1umcA1 LYS 135 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1umcA1 LYS 135 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1umcA1 LYS 135 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1umcA1 LYS 135 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1umcA1 ALA 136 H -0.07 0.04 -0.02 -0.55 8.40 7.80 1umcA1 ALA 136 HA -0.06 0.14 0.38 -0.75 4.34 4.05 1umcA1 ALA 136 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 1umcA1 LEU 137 H -0.11 -0.05 -0.47 -0.55 8.37 7.20 1umcA1 LEU 137 HA -0.10 0.26 0.83 -0.75 4.35 4.59 1umcA1 LEU 137 HB2 -0.11 -0.11 -0.06 -0.04 1.64 1.32 1umcA1 LEU 137 HB3 -0.09 0.04 0.05 -0.04 1.64 1.60 1umcA1 LEU 137 HG -0.07 -0.10 -0.32 -0.04 1.64 1.11 1umcA1 LEU 137 HD13 -0.11 0.02 -0.39 -0.04 0.93 0.41 1umcA1 LEU 137 HD23 -0.05 0.06 -0.10 -0.04 0.89 0.75 1umcA1 ASN 138 H -0.33 0.39 -0.44 -0.55 8.53 7.61 1umcA1 ASN 138 HA -1.01 0.02 0.28 -0.75 4.76 3.29 1umcA1 ASN 138 HB2 -0.47 0.28 -0.02 -0.04 2.88 2.63 1umcA1 ASN 138 HB3 -1.92 -0.16 0.16 -0.04 2.79 0.83 1umcA1 ASN 138 HD21 -0.04 0.19 -0.39 -0.04 7.03 6.75 1umcA1 ASN 138 HD22 -0.14 0.25 -0.78 -0.04 7.74 7.03 1umcA1 PHE 139 H -0.10 0.45 -0.28 -0.55 8.34 7.86 1umcA1 PHE 139 HA -0.16 0.20 0.73 -0.75 4.62 4.63 1umcA1 PHE 139 HB2 -0.13 0.08 -0.09 -0.04 3.15 2.96 1umcA1 PHE 139 HB3 -0.13 -0.35 0.14 -0.04 3.06 2.68 1umcA1 PHE 139 HD2 -0.06 -0.02 -0.23 -0.04 7.28 6.93 1umcA1 PHE 139 HE2 -0.03 -0.04 -0.25 -0.04 7.38 7.03 1umcA1 PHE 139 HZ -0.04 -0.05 -0.15 -0.04 7.32 7.03 1umcA1 PHE 140 H -0.30 0.58 0.12 -0.55 8.34 8.18 1umcA1 PHE 140 HA -0.24 -0.08 0.27 -0.75 4.62 3.82 1umcA1 PHE 140 HB2 -1.07 0.06 0.11 -0.04 3.15 2.22 1umcA1 PHE 140 HB3 -0.53 -0.04 0.17 -0.04 3.06 2.61 1umcA1 PHE 140 HD2 0.12 -0.02 -0.09 -0.04 7.28 7.24 1umcA1 PHE 140 HE2 0.23 -0.03 -0.07 -0.04 7.38 7.48 1umcA1 PHE 140 HZ 0.19 -0.02 -0.06 -0.04 7.32 7.39 1umcA1 THR 141 H -0.39 0.01 0.13 -0.55 8.28 7.48 1umcA1 THR 141 HA -0.10 0.13 0.45 -0.75 4.39 4.11 1umcA1 THR 141 HB -0.28 -0.05 0.04 -0.04 4.32 3.99 1umcA1 THR 141 HG23 -0.04 0.07 -0.20 -0.04 1.22 1.01 1umcA1 VAL 142 H -0.06 0.39 0.08 -0.55 8.24 8.10 1umcA1 VAL 142 HA -0.09 0.06 0.33 -0.75 4.13 3.67 1umcA1 VAL 142 HB -0.06 -0.06 0.00 -0.04 2.12 1.97 1umcA1 VAL 142 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.51 1umcA1 VAL 142 HG23 -0.10 0.03 -0.31 -0.04 0.95 0.52 1umcA1 ALA 143 H 0.03 0.10 0.18 -0.55 8.40 8.16 1umcA1 ALA 143 HA 0.13 0.20 0.81 -0.75 4.34 4.73 1umcA1 ALA 143 HB3 0.13 -0.00 -0.01 -0.04 1.41 1.48 1umcA1 SER 144 H 0.15 0.16 0.09 -0.55 8.46 8.31 1umcA1 SER 144 HA 0.25 0.08 0.45 -0.75 4.49 4.51 1umcA1 SER 144 HB2 0.07 0.03 0.13 -0.04 3.95 4.14 1umcA1 SER 144 HB3 0.08 -0.05 -0.02 -0.04 3.93 3.90 1umcA1 PRO 145 HA 0.10 -0.01 0.52 -0.51 4.44 4.54 1umcA1 PRO 145 HB2 0.09 0.04 0.01 -0.04 2.28 2.38 1umcA1 PRO 145 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 1umcA1 PRO 145 HG2 0.12 -0.01 0.04 -0.04 2.03 2.14 1umcA1 PRO 145 HG3 0.08 0.09 0.06 -0.04 2.03 2.22 1umcA1 PRO 145 HD2 0.11 -0.02 0.08 -0.04 3.68 3.81 1umcA1 PRO 145 HD3 0.07 0.15 0.13 -0.04 3.65 3.96 1umcA1 ILE 146 H 0.13 0.12 0.24 -0.55 8.25 8.19 1umcA1 ILE 146 HA 0.22 0.02 0.41 -0.75 4.18 4.08 1umcA1 ILE 146 HB 0.09 0.02 0.14 -0.04 1.89 2.10 1umcA1 ILE 146 HG12 0.17 0.11 0.17 -0.04 1.49 1.89 1umcA1 ILE 146 HG13 0.13 -0.01 0.04 -0.04 1.21 1.33 1umcA1 ILE 146 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 1umcA1 ILE 146 HD13 0.34 -0.01 0.08 -0.04 0.88 1.24 1umcA1 ALA 147 H 0.29 0.12 0.20 -0.55 8.40 8.47 1umcA1 ALA 147 HA 0.10 0.03 0.35 -0.75 4.34 4.07 1umcA1 ALA 147 HB3 0.08 0.04 0.02 -0.04 1.41 1.52 1umcA1 SER 148 H 0.23 0.54 -0.51 -0.55 8.46 8.17 1umcA1 SER 148 HA 0.11 0.02 0.36 -0.75 4.49 4.23 1umcA1 SER 148 HB2 0.13 -0.02 0.08 -0.04 3.95 4.09 1umcA1 SER 148 HB3 0.13 0.01 -0.00 -0.04 3.93 4.03 1umcA1 HIS 149 H 0.52 -0.03 -0.52 -0.55 8.41 7.84 1umcA1 HIS 149 HA 0.23 0.19 0.60 -0.75 4.63 4.90 1umcA1 HIS 149 HB2 0.42 0.03 0.04 -0.04 3.26 3.71 1umcA1 HIS 149 HB3 0.30 0.02 -0.02 -0.04 3.20 3.46 1umcA1 HIS 149 HD2 0.31 0.09 -0.22 -0.04 6.97 7.10 1umcA1 HIS 149 HE1 0.15 -0.27 0.07 -0.04 7.75 7.65 1umcA1 VAL 150 H -0.16 0.41 -0.35 -0.55 8.24 7.59 1umcA1 VAL 150 HA -0.16 0.06 0.40 -0.75 4.13 3.68 1umcA1 VAL 150 HB -0.19 0.14 0.02 -0.04 2.12 2.05 1umcA1 VAL 150 HG13 -0.51 0.00 -0.09 -0.04 0.97 0.33 1umcA1 VAL 150 HG23 -0.24 -0.05 -0.04 -0.04 0.95 0.57 1umcA1 PRO 151 HA -0.11 0.03 0.44 -0.51 4.44 4.28 1umcA1 PRO 151 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 1umcA1 PRO 151 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1umcA1 PRO 151 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.01 1umcA1 PRO 151 HG3 -0.08 0.06 0.08 -0.04 2.03 2.05 1umcA1 PRO 151 HD2 -0.01 0.27 -0.12 -0.04 3.68 3.78 1umcA1 PRO 151 HD3 -0.09 0.11 0.01 -0.04 3.65 3.64 1umcA1 PRO 152 HA -0.13 0.02 0.38 -0.51 4.44 4.19 1umcA1 PRO 152 HB2 -0.07 0.11 -0.00 -0.04 2.28 2.28 1umcA1 PRO 152 HB3 -0.05 0.01 0.01 -0.04 2.02 1.96 1umcA1 PRO 152 HG2 0.21 0.10 0.05 -0.04 2.03 2.35 1umcA1 PRO 152 HG3 0.08 -0.01 0.01 -0.04 2.03 2.07 1umcA1 PRO 152 HD2 0.03 -0.05 -0.43 -0.04 3.68 3.19 1umcA1 PRO 152 HD3 0.02 0.09 0.04 -0.04 3.65 3.75 1umcA1 ALA 153 H -0.47 0.48 -0.34 -0.55 8.40 7.52 1umcA1 ALA 153 HA -2.25 -0.01 0.31 -0.75 4.34 1.63 1umcA1 ALA 153 HB3 -0.53 0.05 0.01 -0.04 1.41 0.90 1umcA1 ALA 154 H -0.25 0.44 -0.28 -0.55 8.40 7.76 1umcA1 ALA 154 HA -0.21 0.01 0.33 -0.75 4.34 3.71 1umcA1 ALA 154 HB3 -0.15 0.03 0.05 -0.04 1.41 1.30 1umcA1 GLY 155 H -0.22 0.46 -0.14 -0.55 8.43 7.97 1umcA1 GLY 155 HA2 -0.18 0.02 0.42 -0.51 4.01 3.76 1umcA1 GLY 155 HA3 -0.14 0.02 0.28 -0.51 4.01 3.65 1umcA1 ALA 156 H -0.38 0.68 -0.09 -0.55 8.40 8.07 1umcA1 ALA 156 HA -0.36 -0.02 0.35 -0.75 4.34 3.56 1umcA1 ALA 156 HB3 -0.44 0.03 0.04 -0.04 1.41 1.00 1umcA1 ALA 157 H -0.35 0.57 -0.25 -0.55 8.40 7.82 1umcA1 ALA 157 HA -0.25 0.03 0.28 -0.75 4.34 3.65 1umcA1 ALA 157 HB3 -0.25 0.02 -0.18 -0.04 1.41 0.96 1umcA1 ILE 158 H -0.26 0.54 -0.17 -0.55 8.25 7.80 1umcA1 ILE 158 HA -0.20 0.06 0.41 -0.75 4.18 3.70 1umcA1 ILE 158 HB -0.23 0.08 0.15 -0.04 1.89 1.86 1umcA1 ILE 158 HG12 -0.38 0.00 0.02 -0.04 1.49 1.09 1umcA1 ILE 158 HG13 -0.37 0.24 0.09 -0.04 1.21 1.13 1umcA1 ILE 158 HG23 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1umcA1 ILE 158 HD13 -0.85 -0.04 -0.11 -0.04 0.88 -0.17 1umcA1 SER 159 H -0.21 0.57 -0.26 -0.55 8.46 8.01 1umcA1 SER 159 HA -0.12 -0.03 0.43 -0.75 4.49 4.01 1umcA1 SER 159 HB2 -0.17 -0.00 0.09 -0.04 3.95 3.83 1umcA1 SER 159 HB3 -0.26 0.22 0.18 -0.04 3.93 4.03 1umcA1 MET 160 H -0.23 0.59 -0.09 -0.55 8.47 8.20 1umcA1 MET 160 HA -0.15 -0.06 0.36 -0.75 4.52 3.92 1umcA1 MET 160 HB2 -0.18 0.23 0.09 -0.04 2.15 2.25 1umcA1 MET 160 HB3 -0.16 -0.11 0.00 -0.04 2.03 1.72 1umcA1 MET 160 HG2 -0.31 -0.08 -0.06 -0.04 2.63 2.14 1umcA1 MET 160 HG3 -0.35 0.30 -0.02 -0.04 2.56 2.44 1umcA1 MET 160 HE3 -0.38 -0.01 -0.17 -0.04 2.10 1.49 1umcA1 LYS 161 H -0.13 0.43 -0.31 -0.55 8.42 7.85 1umcA1 LYS 161 HA -0.07 0.05 0.58 -0.75 4.32 4.13 1umcA1 LYS 161 HB2 -0.10 0.04 0.15 -0.04 1.87 1.91 1umcA1 LYS 161 HB3 -0.11 0.07 0.23 -0.04 1.79 1.94 1umcA1 LYS 161 HG2 -0.06 -0.05 -0.29 -0.04 1.46 1.01 1umcA1 LYS 161 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 1umcA1 LYS 161 HD2 -0.09 0.14 -0.05 -0.04 1.69 1.66 1umcA1 LYS 161 HD3 -0.10 -0.08 0.00 -0.04 1.68 1.47 1umcA1 LYS 161 HE2 -0.05 -0.12 -0.01 -0.04 2.99 2.77 1umcA1 LYS 161 HE3 -0.05 -0.02 0.03 -0.04 2.99 2.91 1umcA1 LEU 162 H -0.09 0.57 0.05 -0.55 8.37 8.36 1umcA1 LEU 162 HA -0.04 0.04 0.47 -0.75 4.35 4.07 1umcA1 LEU 162 HB2 -0.06 0.04 0.16 -0.04 1.64 1.74 1umcA1 LEU 162 HB3 -0.04 -0.09 0.07 -0.04 1.64 1.54 1umcA1 LEU 162 HG -0.08 0.35 0.13 -0.04 1.64 2.00 1umcA1 LEU 162 HD13 -0.05 -0.04 -0.01 -0.04 0.93 0.79 1umcA1 LEU 162 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1umcA1 LEU 163 H -0.06 0.56 -0.16 -0.55 8.37 8.17 1umcA1 LEU 163 HA -0.02 0.08 0.61 -0.75 4.35 4.27 1umcA1 LEU 163 HB2 -0.05 0.07 0.05 -0.04 1.64 1.67 1umcA1 LEU 163 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 1umcA1 LEU 163 HG -0.05 0.02 0.01 -0.04 1.64 1.57 1umcA1 LEU 163 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1umcA1 LEU 163 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1umcA1 ARG 164 H -0.03 0.33 -0.65 -0.55 8.46 7.56 1umcA1 ARG 164 HA -0.01 0.08 0.38 -0.75 4.34 4.03 1umcA1 ARG 164 HB2 0.00 0.04 -0.14 -0.04 1.90 1.77 1umcA1 ARG 164 HB3 0.01 -0.07 0.20 -0.04 1.80 1.90 1umcA1 ARG 164 HG2 -0.01 0.01 0.08 -0.04 1.67 1.71 1umcA1 ARG 164 HG3 -0.01 0.16 -0.08 -0.04 1.67 1.70 1umcA1 ARG 164 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1umcA1 ARG 164 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.11 1umcA1 THR 165 H -0.02 0.34 -0.08 -0.55 8.28 7.97 1umcA1 THR 165 HA 0.07 0.15 0.58 -0.75 4.39 4.44 1umcA1 THR 165 HB 0.05 -0.01 0.10 -0.04 4.32 4.42 1umcA1 THR 165 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1umcA1 GLY 166 H 0.01 0.17 -0.09 -0.55 8.43 7.98 1umcA1 GLY 166 HA2 0.06 0.10 0.31 -0.51 4.01 3.97 1umcA1 GLY 166 HA3 0.18 0.08 0.51 -0.51 4.01 4.27 1umcA1 GLN 167 H -0.11 -0.07 -0.33 -0.55 8.47 7.41 1umcA1 GLN 167 HA -0.42 0.10 0.53 -0.75 4.36 3.81 1umcA1 GLN 167 HB2 -0.27 -0.08 -0.04 -0.04 2.15 1.72 1umcA1 GLN 167 HB3 -0.34 -0.01 0.08 -0.04 2.02 1.72 1umcA1 GLN 167 HG2 -1.83 0.06 -0.13 -0.04 2.40 0.46 1umcA1 GLN 167 HG3 -0.55 -0.00 -0.17 -0.04 2.39 1.63 1umcA1 GLN 167 HE21 0.25 -0.13 0.02 -0.04 6.97 7.07 1umcA1 GLN 167 HE22 -0.18 0.30 0.13 -0.04 7.69 7.89 1umcA1 VAL 168 H -0.11 0.14 0.25 -0.55 8.24 7.96 1umcA1 VAL 168 HA -0.09 0.35 0.83 -0.75 4.13 4.46 1umcA1 VAL 168 HB -0.01 -0.12 0.01 -0.04 2.12 1.96 1umcA1 VAL 168 HG13 -0.06 -0.00 -0.24 -0.04 0.97 0.63 1umcA1 VAL 168 HG23 -0.01 0.06 -0.22 -0.04 0.95 0.73 1umcA1 ALA 169 H -0.12 0.66 0.30 -0.55 8.40 8.68 1umcA1 ALA 169 HA 0.12 0.18 1.02 -0.75 4.34 4.91 1umcA1 ALA 169 HB3 -0.14 -0.01 -0.01 -0.04 1.41 1.21 1umcA1 VAL 170 H 0.11 0.67 0.25 -0.55 8.24 8.72 1umcA1 VAL 170 HA -0.11 0.21 1.01 -0.75 4.13 4.48 1umcA1 VAL 170 HB 0.00 -0.07 -0.02 -0.04 2.12 1.99 1umcA1 VAL 170 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1umcA1 VAL 170 HG23 0.08 0.05 0.04 -0.04 0.95 1.09 1umcA1 CYS 171 H -0.11 0.77 0.37 -0.55 8.50 8.97 1umcA1 CYS 171 HA 0.23 0.22 1.03 -0.75 4.58 5.31 1umcA1 CYS 171 HB2 -0.11 0.02 -0.14 -0.04 2.97 2.69 1umcA1 CYS 171 HB3 -0.11 -0.04 0.10 -0.04 2.97 2.89 1umcA1 THR 172 H 0.26 0.50 0.24 -0.55 8.28 8.73 1umcA1 THR 172 HA -0.20 0.42 1.14 -0.75 4.39 4.99 1umcA1 THR 172 HB 0.08 -0.08 0.04 -0.04 4.32 4.32 1umcA1 THR 172 HG23 0.02 0.01 -0.17 -0.04 1.22 1.03 1umcA1 PHE 173 H -0.61 0.51 0.41 -0.55 8.34 8.09 1umcA1 PHE 173 HA -0.70 0.01 0.56 -0.75 4.62 3.73 1umcA1 PHE 173 HB2 -0.08 -0.12 0.07 -0.04 3.15 2.98 1umcA1 PHE 173 HB3 0.12 0.16 -0.10 -0.04 3.06 3.20 1umcA1 PHE 173 HD2 0.08 0.13 -0.47 -0.04 7.28 6.99 1umcA1 PHE 173 HE2 0.31 -0.01 -0.18 -0.04 7.38 7.46 1umcA1 PHE 173 HZ 0.48 0.03 -0.36 -0.04 7.32 7.42 1umcA1 GLY 174 H -0.45 0.07 0.17 -0.55 8.43 7.67 1umcA1 GLY 174 HA2 -0.08 0.33 0.76 -0.51 4.01 4.52 1umcA1 GLY 174 HA3 -0.09 0.02 0.42 -0.51 4.01 3.85 1umcA1 ASP 175 H -0.03 0.16 0.18 -0.55 8.40 8.17 1umcA1 ASP 175 HA -0.01 0.14 0.35 -0.75 4.63 4.36 1umcA1 ASP 175 HB2 0.07 0.14 -0.09 -0.04 2.71 2.80 1umcA1 ASP 175 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.66 1umcA1 GLY 176 H -0.01 0.08 -0.13 -0.55 8.43 7.83 1umcA1 GLY 176 HA2 -0.08 0.16 0.27 -0.51 4.01 3.85 1umcA1 GLY 176 HA3 -0.02 0.04 0.25 -0.51 4.01 3.76 1umcA1 ALA 177 H -0.06 0.03 -0.41 -0.55 8.40 7.41 1umcA1 ALA 177 HA -0.07 0.06 0.31 -0.75 4.34 3.88 1umcA1 ALA 177 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1umcA1 THR 178 H -0.41 0.37 -0.50 -0.55 8.28 7.20 1umcA1 THR 178 HA -2.37 0.05 0.34 -0.75 4.39 1.65 1umcA1 THR 178 HB -1.48 -0.00 0.06 -0.04 4.32 2.85 1umcA1 THR 178 HG23 -0.49 -0.01 -0.06 -0.04 1.22 0.63 1umcA1 SER 179 H -0.28 0.37 -0.51 -0.55 8.46 7.49 1umcA1 SER 179 HA -0.18 0.15 0.69 -0.75 4.49 4.40 1umcA1 SER 179 HB2 -0.12 0.12 0.10 -0.04 3.95 4.00 1umcA1 SER 179 HB3 -0.09 -0.05 0.07 -0.04 3.93 3.82 1umcA1 GLU 180 H -0.10 0.32 -0.15 -0.55 8.60 8.11 1umcA1 GLU 180 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1umcA1 GLU 180 HB2 0.06 0.10 0.11 -0.04 2.09 2.32 1umcA1 GLU 180 HB3 0.06 -0.13 0.05 -0.04 1.99 1.94 1umcA1 GLU 180 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1umcA1 GLU 180 HG3 0.04 0.06 -0.07 -0.04 2.34 2.32 1umcA1 GLY 181 H 0.05 0.16 0.18 -0.55 8.43 8.28 1umcA1 GLY 181 HA2 0.12 0.16 0.43 -0.51 4.01 4.22 1umcA1 GLY 181 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 1umcA1 ASP 182 H 0.08 0.11 -0.09 -0.55 8.40 7.96 1umcA1 ASP 182 HA 0.03 0.07 0.37 -0.75 4.63 4.34 1umcA1 ASP 182 HB2 0.06 0.01 -0.03 -0.04 2.71 2.72 1umcA1 ASP 182 HB3 0.02 0.08 0.01 -0.04 2.70 2.76 1umcA1 TRP 183 H 0.22 0.14 -0.57 -0.55 7.97 7.21 1umcA1 TRP 183 HA -0.25 0.02 0.35 -0.75 4.62 3.98 1umcA1 TRP 183 HB2 -0.18 0.01 0.07 -0.04 3.23 3.09 1umcA1 TRP 183 HB3 -0.09 0.26 0.05 -0.04 3.23 3.41 1umcA1 TRP 183 HD1 -0.81 -0.08 -0.14 -0.04 7.22 6.16 1umcA1 TRP 183 HE1 -2.16 -0.03 -0.20 -0.04 10.20 7.78 1umcA1 TRP 183 HE3 0.10 0.04 -0.13 -0.04 7.59 7.56 1umcA1 TRP 183 HZ2 0.08 -0.05 -0.15 -0.04 7.44 7.28 1umcA1 TRP 183 HZ3 0.24 0.01 -0.06 -0.04 7.13 7.28 1umcA1 TRP 183 HH2 0.21 -0.02 -0.11 -0.04 7.19 7.22 1umcA1 TYR 184 H 0.47 0.32 -0.17 -0.55 8.29 8.35 1umcA1 TYR 184 HA -0.06 0.04 0.34 -0.75 4.56 4.12 1umcA1 TYR 184 HB2 0.40 0.03 0.06 -0.04 3.06 3.51 1umcA1 TYR 184 HB3 0.16 0.10 0.16 -0.04 2.98 3.35 1umcA1 TYR 184 HD2 0.12 -0.01 -0.08 -0.04 7.15 7.14 1umcA1 TYR 184 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 1umcA1 ALA 185 H 0.11 0.59 -0.05 -0.55 8.40 8.50 1umcA1 ALA 185 HA -0.17 0.06 0.37 -0.75 4.34 3.85 1umcA1 ALA 185 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1umcA1 GLY 186 H -0.22 0.60 -0.24 -0.55 8.43 8.02 1umcA1 GLY 186 HA2 -0.13 0.02 0.38 -0.51 4.01 3.77 1umcA1 GLY 186 HA3 -0.27 0.04 0.15 -0.51 4.01 3.42 1umcA1 ILE 187 H -0.85 0.48 -0.12 -0.55 8.25 7.21 1umcA1 ILE 187 HA -1.04 0.02 0.36 -0.75 4.18 2.76 1umcA1 ILE 187 HB -1.77 0.09 0.05 -0.04 1.89 0.22 1umcA1 ILE 187 HG12 -3.40 -0.03 -0.05 -0.04 1.49 -2.03 1umcA1 ILE 187 HG13 -1.64 0.07 0.04 -0.04 1.21 -0.36 1umcA1 ILE 187 HG23 -1.68 -0.00 -0.19 -0.04 0.93 -0.99 1umcA1 ILE 187 HD13 -2.01 -0.03 -0.11 -0.04 0.88 -1.31 1umcA1 ASN 188 H -0.69 0.51 -0.28 -0.55 8.53 7.53 1umcA1 ASN 188 HA -0.23 0.05 0.37 -0.75 4.76 4.20 1umcA1 ASN 188 HB2 -0.47 0.07 0.09 -0.04 2.88 2.53 1umcA1 ASN 188 HB3 -0.29 0.07 0.12 -0.04 2.79 2.65 1umcA1 ASN 188 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.88 1umcA1 ASN 188 HD22 -0.09 -0.00 -0.07 -0.04 7.74 7.53 1umcA1 PHE 189 H -0.10 0.41 -0.22 -0.55 8.34 7.88 1umcA1 PHE 189 HA -0.13 0.02 0.43 -0.75 4.62 4.18 1umcA1 PHE 189 HB2 -0.15 0.02 0.13 -0.04 3.15 3.10 1umcA1 PHE 189 HB3 -0.18 0.12 0.14 -0.04 3.06 3.10 1umcA1 PHE 189 HD2 -0.10 -0.01 0.03 -0.04 7.28 7.15 1umcA1 PHE 189 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 1umcA1 PHE 189 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1umcA1 ALA 190 H -0.21 0.45 -0.12 -0.55 8.40 7.98 1umcA1 ALA 190 HA -0.34 0.00 0.38 -0.75 4.34 3.64 1umcA1 ALA 190 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1umcA1 ALA 191 H -0.23 0.60 -0.16 -0.55 8.40 8.07 1umcA1 ALA 191 HA -0.07 0.05 0.48 -0.75 4.34 4.03 1umcA1 ALA 191 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 1umcA1 VAL 192 H -0.04 0.49 -0.06 -0.55 8.24 8.08 1umcA1 VAL 192 HA 0.00 0.04 0.44 -0.75 4.13 3.85 1umcA1 VAL 192 HB 0.12 0.06 0.16 -0.04 2.12 2.42 1umcA1 VAL 192 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 1umcA1 VAL 192 HG23 0.03 0.09 0.09 -0.04 0.95 1.11 1umcA1 GLN 193 H -0.13 0.41 -0.26 -0.55 8.47 7.94 1umcA1 GLN 193 HA -0.07 0.08 0.65 -0.75 4.36 4.27 1umcA1 GLN 193 HB2 -0.34 0.03 0.09 -0.04 2.15 1.89 1umcA1 GLN 193 HB3 -0.21 -0.04 0.10 -0.04 2.02 1.83 1umcA1 GLN 193 HG2 -0.20 0.05 -0.00 -0.04 2.40 2.21 1umcA1 GLN 193 HG3 -0.60 -0.09 -0.01 -0.04 2.39 1.66 1umcA1 GLN 193 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.88 1umcA1 GLN 193 HE22 -0.11 0.01 0.04 -0.04 7.69 7.59 1umcA1 GLY 194 H -0.08 0.35 -0.43 -0.55 8.43 7.73 1umcA1 GLY 194 HA2 -0.05 0.03 0.36 -0.51 4.01 3.83 1umcA1 GLY 194 HA3 -0.05 0.03 0.38 -0.51 4.01 3.86 1umcA1 ALA 195 H -0.14 0.42 -0.10 -0.55 8.40 8.03 1umcA1 ALA 195 HA -0.13 0.17 0.35 -0.75 4.34 3.98 1umcA1 ALA 195 HB3 -0.21 -0.06 -0.08 -0.04 1.41 1.01 1umcA1 PRO 196 HA -0.09 0.13 0.38 -0.51 4.44 4.35 1umcA1 PRO 196 HB2 -0.09 -0.04 0.16 -0.04 2.28 2.27 1umcA1 PRO 196 HB3 -0.07 0.25 0.05 -0.04 2.02 2.21 1umcA1 PRO 196 HG2 -0.15 -0.15 0.11 -0.04 2.03 1.80 1umcA1 PRO 196 HG3 -0.11 0.04 0.04 -0.04 2.03 1.96 1umcA1 PRO 196 HD2 -0.15 0.08 0.01 -0.04 3.68 3.58 1umcA1 PRO 196 HD3 -0.10 0.22 0.18 -0.04 3.65 3.91 1umcA1 ALA 197 H -0.14 0.65 0.11 -0.55 8.40 8.47 1umcA1 ALA 197 HA -0.28 0.23 1.00 -0.75 4.34 4.54 1umcA1 ALA 197 HB3 -0.43 -0.03 -0.14 -0.04 1.41 0.77 1umcA1 VAL 198 H -0.38 0.68 0.33 -0.55 8.24 8.32 1umcA1 VAL 198 HA -0.15 0.14 1.04 -0.75 4.13 4.40 1umcA1 VAL 198 HB -0.12 -0.07 0.08 -0.04 2.12 1.97 1umcA1 VAL 198 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.64 1umcA1 VAL 198 HG23 -0.08 0.02 -0.37 -0.04 0.95 0.48 1umcA1 PHE 199 H 0.07 0.68 0.30 -0.55 8.34 8.84 1umcA1 PHE 199 HA 0.16 0.20 0.93 -0.75 4.62 5.16 1umcA1 PHE 199 HB2 0.06 0.02 0.20 -0.04 3.15 3.40 1umcA1 PHE 199 HB3 0.37 -0.06 -0.01 -0.04 3.06 3.32 1umcA1 PHE 199 HD2 -0.10 0.05 -0.06 -0.04 7.28 7.12 1umcA1 PHE 199 HE2 -0.29 0.07 -0.11 -0.04 7.38 7.00 1umcA1 PHE 199 HZ -0.33 0.02 -0.17 -0.04 7.32 6.80 1umcA1 ILE 200 H 0.01 0.87 0.39 -0.55 8.25 8.97 1umcA1 ILE 200 HA -0.02 0.25 1.14 -0.75 4.18 4.79 1umcA1 ILE 200 HB -0.11 -0.06 0.03 -0.04 1.89 1.71 1umcA1 ILE 200 HG12 -0.03 0.01 -0.25 -0.04 1.49 1.18 1umcA1 ILE 200 HG13 -0.03 0.03 -0.46 -0.04 1.21 0.71 1umcA1 ILE 200 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1umcA1 ILE 200 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 1umcA1 ALA 201 H -0.10 0.71 0.38 -0.55 8.40 8.85 1umcA1 ALA 201 HA -0.76 0.28 0.87 -0.75 4.34 3.98 1umcA1 ALA 201 HB3 0.13 -0.04 -0.03 -0.04 1.41 1.43 1umcA1 GLU 202 H -0.21 0.80 0.31 -0.55 8.60 8.96 1umcA1 GLU 202 HA -0.15 0.21 0.80 -0.75 4.29 4.39 1umcA1 GLU 202 HB2 0.13 -0.04 0.15 -0.04 2.09 2.29 1umcA1 GLU 202 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.94 1umcA1 GLU 202 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.22 1umcA1 GLU 202 HG3 -0.02 0.06 -0.12 -0.04 2.34 2.21 1umcA1 ASN 203 H -0.20 0.54 -0.06 -0.55 8.53 8.26 1umcA1 ASN 203 HA -0.22 -0.12 0.70 -0.75 4.76 4.37 1umcA1 ASN 203 HB2 -0.19 0.01 -0.02 -0.04 2.88 2.64 1umcA1 ASN 203 HB3 -0.37 0.07 0.09 -0.04 2.79 2.55 1umcA1 ASN 203 HD21 -0.59 0.09 -0.00 -0.04 7.03 6.48 1umcA1 ASN 203 HD22 -0.31 -0.02 0.00 -0.04 7.74 7.38 1umcA1 ASN 204 H -0.21 0.12 0.26 -0.55 8.53 8.15 1umcA1 ASN 204 HA -0.42 0.48 0.73 -0.75 4.76 4.80 1umcA1 ASN 204 HB2 -0.15 -0.10 0.13 -0.04 2.88 2.72 1umcA1 ASN 204 HB3 -0.11 0.02 -0.22 -0.04 2.79 2.44 1umcA1 ASN 204 HD21 0.20 0.02 0.05 -0.04 7.03 7.26 1umcA1 ASN 204 HD22 0.37 0.03 -0.05 -0.04 7.74 8.05 1umcA1 PHE 205 H -0.60 -0.02 -0.12 -0.55 8.34 7.05 1umcA1 PHE 205 HA -0.07 -0.02 0.31 -0.75 4.62 4.09 1umcA1 PHE 205 HB2 -0.31 0.26 0.01 -0.04 3.15 3.07 1umcA1 PHE 205 HB3 -0.29 -0.09 0.21 -0.04 3.06 2.85 1umcA1 PHE 205 HD2 -0.36 0.04 -0.11 -0.04 7.28 6.81 1umcA1 PHE 205 HE2 -0.40 0.08 0.01 -0.04 7.38 7.02 1umcA1 PHE 205 HZ 0.05 -0.02 0.01 -0.04 7.32 7.32 1umcA1 TYR 206 H 0.05 0.03 -0.41 -0.55 8.29 7.41 1umcA1 TYR 206 HA 0.03 0.30 0.68 -0.75 4.56 4.82 1umcA1 TYR 206 HB2 -0.00 -0.03 -0.08 -0.04 3.06 2.91 1umcA1 TYR 206 HB3 0.01 0.12 -0.25 -0.04 2.98 2.82 1umcA1 TYR 206 HD2 -0.09 0.07 -0.25 -0.04 7.15 6.84 1umcA1 TYR 206 HE2 0.08 0.02 -0.00 -0.04 6.85 6.92 1umcA1 ALA 207 H 0.07 0.72 -0.14 -0.55 8.40 8.51 1umcA1 ALA 207 HA 0.07 0.03 0.71 -0.75 4.34 4.40 1umcA1 ALA 207 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1umcA1 ILE 208 H 0.03 0.20 -0.16 -0.55 8.25 7.78 1umcA1 ILE 208 HA -0.33 0.01 0.31 -0.75 4.18 3.43 1umcA1 ILE 208 HB -0.21 0.14 0.44 -0.04 1.89 2.21 1umcA1 ILE 208 HG12 -1.62 -0.00 -0.02 -0.04 1.49 -0.19 1umcA1 ILE 208 HG13 -0.36 -0.07 -0.30 -0.04 1.21 0.44 1umcA1 ILE 208 HG23 -0.18 0.02 0.00 -0.04 0.93 0.74 1umcA1 ILE 208 HD13 -0.17 0.03 -0.03 -0.04 0.88 0.67 1umcA1 SER 209 H -0.25 0.19 0.25 -0.55 8.46 8.11 1umcA1 SER 209 HA -1.28 0.22 0.85 -0.75 4.49 3.52 1umcA1 SER 209 HB2 -0.89 0.05 0.08 -0.04 3.95 3.16 1umcA1 SER 209 HB3 -0.58 -0.04 -0.02 -0.04 3.93 3.26 1umcA1 VAL 210 H -0.13 0.30 0.07 -0.55 8.24 7.93 1umcA1 VAL 210 HA -0.11 0.09 0.56 -0.75 4.13 3.92 1umcA1 VAL 210 HB -0.05 -0.03 0.17 -0.04 2.12 2.18 1umcA1 VAL 210 HG13 -0.02 0.04 -0.22 -0.04 0.97 0.73 1umcA1 VAL 210 HG23 -0.07 0.00 0.06 -0.04 0.95 0.90 1umcA1 ASP 211 H -0.05 0.16 0.22 -0.55 8.40 8.18 1umcA1 ASP 211 HA -0.26 0.28 0.67 -0.75 4.63 4.56 1umcA1 ASP 211 HB2 -0.16 -0.04 0.20 -0.04 2.71 2.67 1umcA1 ASP 211 HB3 -0.04 0.13 0.17 -0.04 2.70 2.92 1umcA1 TYR 212 H -0.02 0.47 0.23 -0.55 8.29 8.43 1umcA1 TYR 212 HA -0.03 -0.00 0.26 -0.75 4.56 4.03 1umcA1 TYR 212 HB2 0.09 -0.07 0.17 -0.04 3.06 3.20 1umcA1 TYR 212 HB3 0.05 0.02 0.11 -0.04 2.98 3.12 1umcA1 TYR 212 HD2 -0.01 -0.08 -0.13 -0.04 7.15 6.89 1umcA1 TYR 212 HE2 -0.02 0.06 -0.15 -0.04 6.85 6.69 1umcA1 ARG 213 H 0.13 0.05 -0.22 -0.55 8.46 7.88 1umcA1 ARG 213 HA -0.00 0.18 0.36 -0.75 4.34 4.12 1umcA1 ARG 213 HB2 0.10 -0.04 0.09 -0.04 1.90 2.00 1umcA1 ARG 213 HB3 0.18 -0.02 -0.02 -0.04 1.80 1.89 1umcA1 ARG 213 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1umcA1 ARG 213 HG3 -0.13 0.02 -0.07 -0.04 1.67 1.45 1umcA1 ARG 213 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 1umcA1 ARG 213 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1umcA1 HIS 214 H 0.17 0.37 -0.35 -0.55 8.41 8.05 1umcA1 HIS 214 HA -0.05 0.18 0.73 -0.75 4.63 4.74 1umcA1 HIS 214 HB2 -0.04 -0.02 0.02 -0.04 3.26 3.18 1umcA1 HIS 214 HB3 -0.04 0.00 0.10 -0.04 3.20 3.22 1umcA1 HIS 214 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 1umcA1 HIS 214 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1umcA1 GLN 215 H -0.13 0.35 -0.33 -0.55 8.47 7.80 1umcA1 GLN 215 HA -0.09 0.07 0.58 -0.75 4.36 4.16 1umcA1 GLN 215 HB2 -0.12 -0.02 -0.21 -0.04 2.15 1.75 1umcA1 GLN 215 HB3 -0.39 0.07 0.05 -0.04 2.02 1.71 1umcA1 GLN 215 HG2 -0.12 -0.20 -0.33 -0.04 2.40 1.71 1umcA1 GLN 215 HG3 -0.20 0.06 -0.26 -0.04 2.39 1.95 1umcA1 GLN 215 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 1umcA1 GLN 215 HE22 -0.05 -0.02 -0.17 -0.04 7.69 7.42 1umcA1 THR 216 H -0.41 0.55 0.09 -0.55 8.28 7.96 1umcA1 THR 216 HA -0.14 0.13 0.52 -0.75 4.39 4.15 1umcA1 THR 216 HB -0.23 0.09 -0.27 -0.04 4.32 3.87 1umcA1 THR 216 HG23 -0.47 0.01 -0.21 -0.04 1.22 0.51 1umcA1 HIS 217 H 0.01 0.11 0.09 -0.55 8.41 8.08 1umcA1 HIS 217 HA -0.07 0.23 0.68 -0.75 4.63 4.71 1umcA1 HIS 217 HB2 -0.07 0.02 0.01 -0.04 3.26 3.18 1umcA1 HIS 217 HB3 -0.05 -0.01 0.02 -0.04 3.20 3.11 1umcA1 HIS 217 HD2 -0.06 0.03 0.01 -0.04 6.97 6.91 1umcA1 HIS 217 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 1umcA1 SER 218 H -0.01 -0.01 -0.13 -0.55 8.46 7.77 1umcA1 SER 218 HA 0.02 0.11 0.46 -0.75 4.49 4.33 1umcA1 SER 218 HB2 0.09 -0.02 0.02 -0.04 3.95 3.99 1umcA1 SER 218 HB3 0.05 0.00 0.04 -0.04 3.93 3.98 1umcA1 PRO 219 HA 0.10 0.09 0.36 -0.51 4.44 4.48 1umcA1 PRO 219 HB2 0.05 0.01 -0.01 -0.04 2.28 2.28 1umcA1 PRO 219 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1umcA1 PRO 219 HG2 0.07 -0.08 0.05 -0.04 2.03 2.03 1umcA1 PRO 219 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 1umcA1 PRO 219 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1umcA1 PRO 219 HD3 -0.03 0.21 0.22 -0.04 3.65 4.01 1umcA1 THR 220 H 0.13 0.15 -0.28 -0.55 8.28 7.73 1umcA1 THR 220 HA 0.05 0.24 0.71 -0.75 4.39 4.63 1umcA1 THR 220 HB 0.07 -0.12 0.11 -0.04 4.32 4.34 1umcA1 THR 220 HG23 0.07 0.07 -0.25 -0.04 1.22 1.07 1umcA1 ILE 221 H 0.09 0.14 0.11 -0.55 8.25 8.04 1umcA1 ILE 221 HA 0.15 0.22 0.57 -0.75 4.18 4.37 1umcA1 ILE 221 HB 0.10 -0.06 0.07 -0.04 1.89 1.96 1umcA1 ILE 221 HG12 0.04 0.11 -0.04 -0.04 1.49 1.56 1umcA1 ILE 221 HG13 0.28 0.01 -0.12 -0.04 1.21 1.34 1umcA1 ILE 221 HG23 0.22 0.02 -0.19 -0.04 0.93 0.95 1umcA1 ILE 221 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.84 1umcA1 ALA 222 H 0.12 0.04 -0.05 -0.55 8.40 7.96 1umcA1 ALA 222 HA 0.15 0.15 0.30 -0.75 4.34 4.18 1umcA1 ALA 222 HB3 0.06 0.03 -0.18 -0.04 1.41 1.28 1umcA1 ASP 223 H 0.20 0.04 -0.57 -0.55 8.40 7.53 1umcA1 ASP 223 HA 0.31 0.10 0.31 -0.75 4.63 4.59 1umcA1 ASP 223 HB2 0.15 0.10 -0.06 -0.04 2.71 2.86 1umcA1 ASP 223 HB3 0.15 0.05 -0.01 -0.04 2.70 2.85 1umcA1 LYS 224 H 0.22 0.37 -0.57 -0.55 8.42 7.89 1umcA1 LYS 224 HA 0.13 0.04 0.38 -0.75 4.32 4.12 1umcA1 LYS 224 HB2 0.45 0.18 0.05 -0.04 1.87 2.51 1umcA1 LYS 224 HB3 0.45 -0.00 0.02 -0.04 1.79 2.22 1umcA1 LYS 224 HG2 0.12 -0.02 0.01 -0.04 1.46 1.53 1umcA1 LYS 224 HG3 0.15 -0.02 0.05 -0.04 1.46 1.60 1umcA1 LYS 224 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 1umcA1 LYS 224 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.70 1umcA1 LYS 224 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1umcA1 LYS 224 HE3 -0.23 -0.01 -0.09 -0.04 2.99 2.61 1umcA1 ALA 225 H 0.27 0.44 -0.37 -0.55 8.40 8.19 1umcA1 ALA 225 HA 0.38 0.03 0.26 -0.75 4.34 4.26 1umcA1 ALA 225 HB3 0.17 0.05 -0.08 -0.04 1.41 1.51 1umcA1 HIS 226 H 0.07 0.37 -0.41 -0.55 8.41 7.89 1umcA1 HIS 226 HA 0.03 0.05 0.36 -0.75 4.63 4.32 1umcA1 HIS 226 HB2 -0.09 0.13 0.09 -0.04 3.26 3.36 1umcA1 HIS 226 HB3 -0.11 -0.02 0.01 -0.04 3.20 3.04 1umcA1 HIS 226 HD2 -0.18 0.03 0.02 -0.04 6.97 6.79 1umcA1 HIS 226 HE1 -1.14 -0.03 -0.01 -0.04 7.75 6.53 1umcA1 ALA 227 H -0.13 0.53 -0.34 -0.55 8.40 7.91 1umcA1 ALA 227 HA -0.10 0.05 0.46 -0.75 4.34 4.00 1umcA1 ALA 227 HB3 -0.35 -0.00 0.08 -0.04 1.41 1.10 1umcA1 PHE 228 H -0.09 0.50 -0.32 -0.55 8.34 7.87 1umcA1 PHE 228 HA -0.04 0.18 0.88 -0.75 4.62 4.89 1umcA1 PHE 228 HB2 -0.05 0.01 -0.05 -0.04 3.15 3.01 1umcA1 PHE 228 HB3 -0.12 0.02 0.03 -0.04 3.06 2.95 1umcA1 PHE 228 HD2 -0.18 0.03 -0.11 -0.04 7.28 6.98 1umcA1 PHE 228 HE2 -0.61 -0.01 -0.12 -0.04 7.38 6.60 1umcA1 PHE 228 HZ -0.34 -0.08 -0.07 -0.04 7.32 6.79 1umcA1 GLY 229 H 0.10 0.17 -0.07 -0.55 8.43 8.08 1umcA1 GLY 229 HA2 0.11 -0.05 0.30 -0.51 4.01 3.86 1umcA1 GLY 229 HA3 0.08 0.06 0.43 -0.51 4.01 4.08 1umcA1 ILE 230 H 0.16 0.18 -0.14 -0.55 8.25 7.90 1umcA1 ILE 230 HA 0.06 0.31 0.90 -0.75 4.18 4.70 1umcA1 ILE 230 HB 0.05 0.33 0.04 -0.04 1.89 2.27 1umcA1 ILE 230 HG12 0.24 -0.05 -0.07 -0.04 1.49 1.58 1umcA1 ILE 230 HG13 0.11 -0.03 -0.41 -0.04 1.21 0.84 1umcA1 ILE 230 HG23 0.05 0.02 -0.21 -0.04 0.93 0.74 1umcA1 ILE 230 HD13 0.04 -0.05 -0.29 -0.04 0.88 0.54 1umcA1 PRO 231 HA -0.25 0.00 0.54 -0.51 4.44 4.23 1umcA1 PRO 231 HB2 -0.37 -0.05 -0.04 -0.04 2.28 1.77 1umcA1 PRO 231 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 1umcA1 PRO 231 HG2 0.09 -0.07 0.14 -0.04 2.03 2.15 1umcA1 PRO 231 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 1umcA1 PRO 231 HD2 0.04 0.41 0.30 -0.04 3.68 4.39 1umcA1 PRO 231 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 1umcA1 GLY 232 H -1.30 0.14 0.24 -0.55 8.43 6.97 1umcA1 GLY 232 HA2 -0.29 0.36 1.11 -0.51 4.01 4.68 1umcA1 GLY 232 HA3 -0.62 0.09 0.41 -0.51 4.01 3.37 1umcA1 TYR 233 H -0.04 0.60 0.42 -0.55 8.29 8.72 1umcA1 TYR 233 HA -0.16 0.11 1.11 -0.75 4.56 4.86 1umcA1 TYR 233 HB2 -0.09 -0.06 0.07 -0.04 3.06 2.94 1umcA1 TYR 233 HB3 -0.11 0.01 -0.06 -0.04 2.98 2.79 1umcA1 TYR 233 HD2 -0.06 0.08 -0.19 -0.04 7.15 6.94 1umcA1 TYR 233 HE2 -0.01 0.14 -0.29 -0.04 6.85 6.66 1umcA1 LEU 234 H 0.06 0.26 0.18 -0.55 8.37 8.32 1umcA1 LEU 234 HA 0.05 0.10 0.94 -0.75 4.35 4.68 1umcA1 LEU 234 HB2 0.07 -0.05 -0.02 -0.04 1.64 1.60 1umcA1 LEU 234 HB3 0.06 0.08 0.08 -0.04 1.64 1.82 1umcA1 LEU 234 HG 0.07 -0.07 -0.19 -0.04 1.64 1.41 1umcA1 LEU 234 HD13 0.06 -0.03 0.05 -0.04 0.93 0.97 1umcA1 LEU 234 HD23 0.08 0.03 -0.23 -0.04 0.89 0.73 1umcA1 VAL 235 H 0.02 0.77 0.38 -0.55 8.24 8.86 1umcA1 VAL 235 HA -0.00 0.10 1.10 -0.75 4.13 4.58 1umcA1 VAL 235 HB -0.04 -0.02 -0.11 -0.04 2.12 1.92 1umcA1 VAL 235 HG13 -0.07 0.04 -0.27 -0.04 0.97 0.62 1umcA1 VAL 235 HG23 -0.08 0.02 -0.31 -0.04 0.95 0.54 1umcA1 ASP 236 H 0.01 0.67 0.17 -0.55 8.40 8.70 1umcA1 ASP 236 HA 0.09 0.11 0.66 -0.75 4.63 4.74 1umcA1 ASP 236 HB2 0.05 0.13 0.01 -0.04 2.71 2.86 1umcA1 ASP 236 HB3 0.03 -0.04 0.31 -0.04 2.70 2.96 1umcA1 GLY 237 H 0.07 0.37 0.36 -0.55 8.43 8.68 1umcA1 GLY 237 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 1umcA1 GLY 237 HA3 -0.02 0.05 -0.05 -0.51 4.01 3.48 1umcA1 MET 238 H 0.09 0.09 -0.51 -0.55 8.47 7.60 1umcA1 MET 238 HA 0.07 0.07 0.82 -0.75 4.52 4.73 1umcA1 MET 238 HB2 0.11 -0.01 0.03 -0.04 2.15 2.24 1umcA1 MET 238 HB3 0.12 0.18 0.21 -0.04 2.03 2.50 1umcA1 MET 238 HG2 0.29 0.04 0.01 -0.04 2.63 2.93 1umcA1 MET 238 HG3 0.34 0.07 0.02 -0.04 2.56 2.95 1umcA1 MET 238 HE3 0.24 0.02 -0.00 -0.04 2.10 2.33 1umcA1 ASP 239 H 0.03 0.54 -0.23 -0.55 8.40 8.20 1umcA1 ASP 239 HA 0.01 0.16 0.83 -0.75 4.63 4.88 1umcA1 ASP 239 HB2 0.02 0.11 0.12 -0.04 2.71 2.93 1umcA1 ASP 239 HB3 0.01 0.22 0.33 -0.04 2.70 3.22 1umcA1 VAL 240 H -0.10 0.29 0.06 -0.55 8.24 7.94 1umcA1 VAL 240 HA -0.08 0.16 0.28 -0.75 4.13 3.73 1umcA1 VAL 240 HB -0.20 -0.01 0.07 -0.04 2.12 1.94 1umcA1 VAL 240 HG13 -0.95 0.02 -0.05 -0.04 0.97 -0.06 1umcA1 VAL 240 HG23 -0.21 0.06 -0.02 -0.04 0.95 0.74 1umcA1 LEU 241 H -0.14 0.06 -0.19 -0.55 8.37 7.56 1umcA1 LEU 241 HA 0.06 0.19 0.49 -0.75 4.35 4.33 1umcA1 LEU 241 HB2 0.07 -0.12 0.02 -0.04 1.64 1.57 1umcA1 LEU 241 HB3 0.47 0.07 -0.05 -0.04 1.64 2.09 1umcA1 LEU 241 HG -0.27 -0.05 -0.01 -0.04 1.64 1.26 1umcA1 LEU 241 HD13 -0.18 0.02 -0.06 -0.04 0.93 0.67 1umcA1 LEU 241 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1umcA1 ALA 242 H 0.04 0.01 -0.17 -0.55 8.40 7.73 1umcA1 ALA 242 HA 0.10 0.09 0.30 -0.75 4.34 4.08 1umcA1 ALA 242 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 1umcA1 SER 243 H -0.00 0.55 -0.21 -0.55 8.46 8.25 1umcA1 SER 243 HA -0.07 -0.00 0.26 -0.75 4.49 3.93 1umcA1 SER 243 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.94 1umcA1 SER 243 HB3 -0.02 0.01 -0.10 -0.04 3.93 3.78 1umcA1 TYR 244 H 0.09 0.46 -0.27 -0.55 8.29 8.02 1umcA1 TYR 244 HA -0.08 0.08 0.31 -0.75 4.56 4.12 1umcA1 TYR 244 HB2 -0.14 -0.00 0.12 -0.04 3.06 3.00 1umcA1 TYR 244 HB3 -0.19 -0.03 0.21 -0.04 2.98 2.92 1umcA1 TYR 244 HD2 -0.60 0.02 -0.08 -0.04 7.15 6.45 1umcA1 TYR 244 HE2 -0.33 0.16 -0.24 -0.04 6.85 6.39 1umcA1 TYR 245 H 0.18 0.58 -0.09 -0.55 8.29 8.41 1umcA1 TYR 245 HA -0.23 0.09 0.40 -0.75 4.56 4.07 1umcA1 TYR 245 HB2 0.27 0.05 0.09 -0.04 3.06 3.43 1umcA1 TYR 245 HB3 0.41 -0.00 -0.09 -0.04 2.98 3.26 1umcA1 TYR 245 HD2 0.29 0.06 -0.03 -0.04 7.15 7.42 1umcA1 TYR 245 HE2 0.36 -0.01 -0.03 -0.04 6.85 7.13 1umcA1 VAL 246 H -0.20 0.56 -0.17 -0.55 8.24 7.88 1umcA1 VAL 246 HA -0.47 0.04 0.38 -0.75 4.13 3.33 1umcA1 VAL 246 HB -0.30 0.04 0.02 -0.04 2.12 1.84 1umcA1 VAL 246 HG13 -0.50 -0.02 -0.20 -0.04 0.97 0.21 1umcA1 VAL 246 HG23 -0.96 0.00 -0.02 -0.04 0.95 -0.07 1umcA1 VAL 247 H -0.17 0.48 -0.23 -0.55 8.24 7.76 1umcA1 VAL 247 HA -0.13 -0.01 0.30 -0.75 4.13 3.54 1umcA1 VAL 247 HB -0.12 0.16 0.05 -0.04 2.12 2.16 1umcA1 VAL 247 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1umcA1 VAL 247 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.77 1umcA1 LYS 248 H -0.29 0.65 -0.13 -0.55 8.42 8.10 1umcA1 LYS 248 HA -0.16 0.12 0.40 -0.75 4.32 3.92 1umcA1 LYS 248 HB2 -0.76 0.05 0.11 -0.04 1.87 1.23 1umcA1 LYS 248 HB3 -0.34 -0.01 0.15 -0.04 1.79 1.55 1umcA1 LYS 248 HG2 -0.17 -0.08 -0.07 -0.04 1.46 1.10 1umcA1 LYS 248 HG3 -0.09 -0.02 -0.23 -0.04 1.46 1.08 1umcA1 LYS 248 HD2 -0.09 0.19 0.11 -0.04 1.69 1.86 1umcA1 LYS 248 HD3 -0.23 -0.02 0.03 -0.04 1.68 1.42 1umcA1 LYS 248 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.86 1umcA1 LYS 248 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1umcA1 GLU 249 H -0.07 0.55 -0.25 -0.55 8.60 8.28 1umcA1 GLU 249 HA -0.01 0.04 0.40 -0.75 4.29 3.97 1umcA1 GLU 249 HB2 0.13 0.01 0.09 -0.04 2.09 2.28 1umcA1 GLU 249 HB3 -0.02 0.06 0.11 -0.04 1.99 2.11 1umcA1 GLU 249 HG2 0.01 0.00 -0.16 -0.04 2.34 2.15 1umcA1 GLU 249 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 1umcA1 ALA 250 H -0.12 0.43 -0.24 -0.55 8.40 7.92 1umcA1 ALA 250 HA -0.02 0.05 0.38 -0.75 4.34 4.00 1umcA1 ALA 250 HB3 -0.06 -0.00 0.00 -0.04 1.41 1.31 1umcA1 VAL 251 H -0.06 0.59 -0.19 -0.55 8.24 8.03 1umcA1 VAL 251 HA -0.04 -0.02 0.32 -0.75 4.13 3.65 1umcA1 VAL 251 HB -0.04 0.18 0.16 -0.04 2.12 2.38 1umcA1 VAL 251 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1umcA1 VAL 251 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1umcA1 GLU 252 H -0.02 0.58 -0.13 -0.55 8.60 8.48 1umcA1 GLU 252 HA 0.01 0.02 0.40 -0.75 4.29 3.96 1umcA1 GLU 252 HB2 -0.00 0.10 0.12 -0.04 2.09 2.27 1umcA1 GLU 252 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1umcA1 GLU 252 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1umcA1 GLU 252 HG3 -0.02 0.41 0.09 -0.04 2.34 2.78 1umcA1 ARG 253 H -0.01 0.49 -0.24 -0.55 8.46 8.15 1umcA1 ARG 253 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1umcA1 ARG 253 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 1umcA1 ARG 253 HB3 0.01 0.11 0.13 -0.04 1.80 2.01 1umcA1 ARG 253 HG2 0.01 0.18 -0.41 -0.04 1.67 1.41 1umcA1 ARG 253 HG3 0.02 -0.08 -0.03 -0.04 1.67 1.53 1umcA1 ARG 253 HD2 0.07 -0.01 -0.14 -0.04 3.22 3.10 1umcA1 ARG 253 HD3 0.05 0.08 -0.09 -0.04 3.22 3.22 1umcA1 ALA 254 H -0.02 0.50 -0.26 -0.55 8.40 8.08 1umcA1 ALA 254 HA -0.03 0.11 0.35 -0.75 4.34 4.01 1umcA1 ALA 254 HB3 -0.05 -0.02 -0.04 -0.04 1.41 1.25 1umcA1 ARG 255 H -0.01 0.69 -0.07 -0.55 8.46 8.52 1umcA1 ARG 255 HA 0.00 0.07 0.29 -0.75 4.34 3.94 1umcA1 ARG 255 HB2 0.02 0.07 0.07 -0.04 1.90 2.02 1umcA1 ARG 255 HB3 0.03 0.00 0.04 -0.04 1.80 1.83 1umcA1 ARG 255 HG2 0.06 -0.05 0.06 -0.04 1.67 1.69 1umcA1 ARG 255 HG3 0.08 0.16 0.01 -0.04 1.67 1.88 1umcA1 ARG 255 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.16 1umcA1 ARG 255 HD3 0.13 0.00 0.03 -0.04 3.22 3.34 1umcA1 ARG 256 H 0.00 0.44 -0.46 -0.55 8.46 7.88 1umcA1 ARG 256 HA 0.01 0.12 0.75 -0.75 4.34 4.46 1umcA1 ARG 256 HB2 0.01 -0.10 0.15 -0.04 1.90 1.92 1umcA1 ARG 256 HB3 0.01 0.02 0.07 -0.04 1.80 1.87 1umcA1 ARG 256 HG2 0.00 0.13 0.09 -0.04 1.67 1.85 1umcA1 ARG 256 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.52 1umcA1 ARG 256 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.13 1umcA1 ARG 256 HD3 0.01 -0.06 0.03 -0.04 3.22 3.15 1umcA1 GLY 257 H -0.01 0.54 -0.50 -0.55 8.43 7.92 1umcA1 GLY 257 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1umcA1 GLY 257 HA3 -0.01 0.00 0.49 -0.51 4.01 3.98 1umcA1 GLU 258 H -0.01 0.56 -0.02 -0.55 8.60 8.58 1umcA1 GLU 258 HA -0.00 0.10 0.68 -0.75 4.29 4.32 1umcA1 GLU 258 HB2 0.01 0.17 0.07 -0.04 2.09 2.29 1umcA1 GLU 258 HB3 0.01 -0.09 0.13 -0.04 1.99 2.00 1umcA1 GLU 258 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 1umcA1 GLU 258 HG3 0.00 0.08 -0.16 -0.04 2.34 2.22 1umcA1 GLY 259 H -0.03 0.08 -0.44 -0.55 8.43 7.49 1umcA1 GLY 259 HA2 -0.04 0.06 -0.02 -0.51 4.01 3.49 1umcA1 GLY 259 HA3 -0.02 0.13 0.59 -0.51 4.01 4.19 1umcA1 PRO 260 HA -0.02 0.24 0.75 -0.51 4.44 4.89 1umcA1 PRO 260 HB2 0.15 -0.13 0.02 -0.04 2.28 2.28 1umcA1 PRO 260 HB3 0.01 -0.02 0.14 -0.04 2.02 2.10 1umcA1 PRO 260 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.94 1umcA1 PRO 260 HG3 -0.04 -0.10 -0.27 -0.04 2.03 1.59 1umcA1 PRO 260 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 1umcA1 PRO 260 HD3 -0.06 0.29 0.04 -0.04 3.65 3.88 1umcA1 SER 261 H 0.05 0.25 0.38 -0.55 8.46 8.59 1umcA1 SER 261 HA 0.09 0.26 0.78 -0.75 4.49 4.86 1umcA1 SER 261 HB2 0.09 -0.10 -0.01 -0.04 3.95 3.88 1umcA1 SER 261 HB3 0.25 -0.07 -0.05 -0.04 3.93 4.02 1umcA1 LEU 262 H 0.10 0.67 0.27 -0.55 8.37 8.86 1umcA1 LEU 262 HA 0.26 0.31 1.03 -0.75 4.35 5.19 1umcA1 LEU 262 HB2 0.19 0.05 -0.04 -0.04 1.64 1.80 1umcA1 LEU 262 HB3 0.15 -0.01 0.21 -0.04 1.64 1.95 1umcA1 LEU 262 HG 0.27 -0.16 -0.29 -0.04 1.64 1.42 1umcA1 LEU 262 HD13 0.53 0.06 -0.11 -0.04 0.93 1.37 1umcA1 LEU 262 HD23 0.46 -0.01 -0.13 -0.04 0.89 1.17 1umcA1 VAL 263 H 0.16 0.83 0.33 -0.55 8.24 9.00 1umcA1 VAL 263 HA 0.15 0.10 1.08 -0.75 4.13 4.71 1umcA1 VAL 263 HB 0.01 -0.02 0.05 -0.04 2.12 2.13 1umcA1 VAL 263 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 1umcA1 VAL 263 HG23 0.05 0.03 -0.26 -0.04 0.95 0.72 1umcA1 GLU 264 H 0.07 0.83 0.36 -0.55 8.60 9.32 1umcA1 GLU 264 HA 0.02 0.10 1.03 -0.75 4.29 4.69 1umcA1 GLU 264 HB2 0.09 -0.05 0.03 -0.04 2.09 2.12 1umcA1 GLU 264 HB3 0.05 0.07 0.36 -0.04 1.99 2.42 1umcA1 GLU 264 HG2 -0.03 0.03 -0.30 -0.04 2.34 2.00 1umcA1 GLU 264 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.25 1umcA1 LEU 265 H -0.07 0.79 0.34 -0.55 8.37 8.89 1umcA1 LEU 265 HA -0.03 0.14 0.81 -0.75 4.35 4.50 1umcA1 LEU 265 HB2 -0.10 0.04 0.25 -0.04 1.64 1.80 1umcA1 LEU 265 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.48 1umcA1 LEU 265 HG -0.06 0.06 -0.18 -0.04 1.64 1.42 1umcA1 LEU 265 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 1umcA1 LEU 265 HD23 -0.05 0.02 -0.23 -0.04 0.89 0.59 1umcA1 ARG 266 H 0.01 0.66 0.36 -0.55 8.46 8.94 1umcA1 ARG 266 HA -0.19 0.14 0.72 -0.75 4.34 4.26 1umcA1 ARG 266 HB2 0.16 -0.06 0.35 -0.04 1.90 2.32 1umcA1 ARG 266 HB3 0.35 0.08 0.10 -0.04 1.80 2.29 1umcA1 ARG 266 HG2 0.10 0.01 0.07 -0.04 1.67 1.80 1umcA1 ARG 266 HG3 0.02 -0.07 0.04 -0.04 1.67 1.62 1umcA1 ARG 266 HD2 0.14 0.01 0.01 -0.04 3.22 3.33 1umcA1 ARG 266 HD3 0.13 0.01 -0.02 -0.04 3.22 3.29 1umcA1 VAL 267 H -0.28 0.73 0.35 -0.55 8.24 8.49 1umcA1 VAL 267 HA 0.06 0.13 0.75 -0.75 4.13 4.32 1umcA1 VAL 267 HB -0.26 0.11 0.07 -0.04 2.12 2.00 1umcA1 VAL 267 HG13 -0.16 0.01 -0.29 -0.04 0.97 0.48 1umcA1 VAL 267 HG23 -0.70 -0.02 -0.39 -0.04 0.95 -0.20 1umcA1 TYR 268 H -0.11 0.33 0.12 -0.55 8.29 8.08 1umcA1 TYR 268 HA -0.24 0.14 0.76 -0.75 4.56 4.47 1umcA1 TYR 268 HB2 -0.34 0.03 -0.23 -0.04 3.06 2.48 1umcA1 TYR 268 HB3 -0.19 -0.02 -0.06 -0.04 2.98 2.67 1umcA1 TYR 268 HD2 -0.72 -0.02 -0.26 -0.04 7.15 6.11 1umcA1 TYR 268 HE2 -0.05 0.00 -0.09 -0.04 6.85 6.67 1umcA1 ARG 269 H -0.64 0.24 0.09 -0.55 8.46 7.61 1umcA1 ARG 269 HA 0.01 0.13 0.64 -0.75 4.34 4.36 1umcA1 ARG 269 HB2 0.01 -0.12 0.07 -0.04 1.90 1.82 1umcA1 ARG 269 HB3 -0.14 0.04 0.17 -0.04 1.80 1.83 1umcA1 ARG 269 HG2 -0.00 0.07 -0.19 -0.04 1.67 1.51 1umcA1 ARG 269 HG3 -0.02 -0.00 -0.03 -0.04 1.67 1.58 1umcA1 ARG 269 HD2 0.07 0.06 -0.12 -0.04 3.22 3.20 1umcA1 ARG 269 HD3 0.11 -0.12 -0.04 -0.04 3.22 3.13 1umcA1 TYR 270 H -0.02 0.50 0.18 -0.55 8.29 8.40 1umcA1 TYR 270 HA 0.29 0.05 0.35 -0.75 4.56 4.49 1umcA1 TYR 270 HB2 0.11 -0.07 0.03 -0.04 3.06 3.09 1umcA1 TYR 270 HB3 0.12 -0.02 -0.04 -0.04 2.98 3.00 1umcA1 TYR 270 HD2 0.23 -0.06 -0.17 -0.04 7.15 7.10 1umcA1 TYR 270 HE2 0.17 -0.08 -0.23 -0.04 6.85 6.67 1umcA1 GLY 271 H 0.13 0.02 -0.16 -0.55 8.43 7.87 1umcA1 GLY 271 HA2 0.08 0.12 0.60 -0.51 4.01 4.29 1umcA1 GLY 271 HA3 0.05 -0.03 0.29 -0.51 4.01 3.82 1umcA1 PRO 272 HA 0.01 0.08 0.48 -0.51 4.44 4.50 1umcA1 PRO 272 HB2 0.03 -0.01 -0.07 -0.04 2.28 2.19 1umcA1 PRO 272 HB3 -0.02 -0.23 0.08 -0.04 2.02 1.80 1umcA1 PRO 272 HG2 -0.03 0.04 -0.21 -0.04 2.03 1.79 1umcA1 PRO 272 HG3 -0.02 0.14 -0.01 -0.04 2.03 2.10 1umcA1 PRO 272 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 1umcA1 PRO 272 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 1umcA1 HIS 273 H 0.21 0.08 0.07 -0.55 8.41 8.22 1umcA1 HIS 273 HA 0.06 0.07 0.37 -0.75 4.63 4.38 1umcA1 HIS 273 HB2 0.10 0.05 0.14 -0.04 3.26 3.51 1umcA1 HIS 273 HB3 0.09 -0.07 0.11 -0.04 3.20 3.28 1umcA1 HIS 273 HD2 0.08 0.00 -0.15 -0.04 6.97 6.86 1umcA1 HIS 273 HE1 0.27 -0.04 -0.00 -0.04 7.75 7.93 1umcA1 SER 274 H 0.03 0.10 -0.10 -0.55 8.46 7.95 1umcA1 SER 274 HA -0.31 0.26 0.62 -0.75 4.49 4.30 1umcA1 SER 274 HB2 -0.88 0.14 0.22 -0.04 3.95 3.39 1umcA1 SER 274 HB3 -0.39 0.09 -0.15 -0.04 3.93 3.44 1umcA1 SER 275 H -0.48 0.43 0.29 -0.55 8.46 8.15 1umcA1 SER 275 HA -0.09 0.10 0.46 -0.75 4.49 4.21 1umcA1 SER 275 HB2 -0.07 0.12 0.12 -0.04 3.95 4.07 1umcA1 SER 275 HB3 -0.16 -0.03 0.13 -0.04 3.93 3.83 1umcA1 ALA 276 H -0.03 -0.07 -0.49 -0.55 8.40 7.25 1umcA1 ALA 276 HA 0.05 0.25 0.76 -0.75 4.34 4.65 1umcA1 ALA 276 HB3 0.16 0.00 0.03 -0.04 1.41 1.56 1umcA1 ASP 277 H 0.04 0.36 -0.24 -0.55 8.40 8.00 1umcA1 ASP 277 HA 0.09 0.24 0.78 -0.75 4.63 4.99 1umcA1 ASP 277 HB2 0.20 0.01 -0.04 -0.04 2.71 2.85 1umcA1 ASP 277 HB3 0.13 -0.16 0.08 -0.04 2.70 2.72 1umcA1 ASP 278 H 0.11 0.18 -0.02 -0.55 8.40 8.12 1umcA1 ASP 278 HA -0.02 0.16 0.77 -0.75 4.63 4.78 1umcA1 ASP 279 H -0.08 0.21 0.01 -0.55 8.40 7.99 1umcA1 ASP 279 HA -0.56 0.05 0.37 -0.75 4.63 3.74 1umcA1 SER 280 H -0.14 0.12 -0.17 -0.55 8.46 7.72 1umcA1 SER 280 HA -0.14 0.09 0.56 -0.75 4.49 4.24 1umcA1 ARG 281 H -0.39 0.17 0.25 -0.55 8.46 7.94 1umcA1 ARG 281 HA -0.04 0.07 0.49 -0.75 4.34 4.10 1umcA1 TYR 282 H -0.34 -0.17 0.42 -0.55 8.29 7.65 1umcA1 TYR 282 HA 0.02 0.09 0.46 -0.75 4.56 4.37 1umcA1 TYR 282 HB2 0.02 0.01 0.26 -0.04 3.06 3.31 1umcA1 TYR 282 HB3 0.00 0.16 0.06 -0.04 2.98 3.16 1umcA1 TYR 282 HD2 -0.07 0.02 -0.21 -0.04 7.15 6.84 1umcA1 TYR 282 HE2 -0.24 -0.06 -0.08 -0.04 6.85 6.43 1umcA1 ARG 283 H -0.15 -0.04 0.33 -0.55 8.46 8.05 1umcA1 ARG 283 HA 0.14 0.26 0.98 -0.75 4.34 4.96 1umcA1 ARG 283 HB2 -0.18 0.03 0.07 -0.04 1.90 1.79 1umcA1 ARG 283 HB3 0.05 -0.01 -0.07 -0.04 1.80 1.73 1umcA1 ARG 283 HG2 0.01 0.09 0.04 -0.04 1.67 1.77 1umcA1 ARG 283 HG3 -0.15 -0.01 -0.16 -0.04 1.67 1.31 1umcA1 ARG 283 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1umcA1 ARG 283 HD3 -1.13 0.02 -0.03 -0.04 3.22 2.03 1umcA1 PRO 284 HA 0.05 0.10 0.57 -0.51 4.44 4.65 1umcA1 PRO 284 HB2 0.07 -0.10 0.10 -0.04 2.28 2.31 1umcA1 PRO 284 HB3 0.07 0.14 0.12 -0.04 2.02 2.31 1umcA1 PRO 284 HG2 0.14 -0.21 0.24 -0.04 2.03 2.15 1umcA1 PRO 284 HG3 0.11 0.14 0.13 -0.04 2.03 2.37 1umcA1 PRO 284 HD2 0.19 0.15 0.28 -0.04 3.68 4.26 1umcA1 PRO 284 HD3 0.13 0.23 0.15 -0.04 3.65 4.13 1umcA1 LYS 285 H 0.04 0.23 0.21 -0.55 8.42 8.35 1umcA1 LYS 285 HA 0.06 0.09 0.34 -0.75 4.32 4.05 1umcA1 LYS 285 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1umcA1 LYS 285 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 1umcA1 LYS 285 HG2 0.02 0.03 0.08 -0.04 1.46 1.55 1umcA1 LYS 285 HG3 0.02 0.01 0.14 -0.04 1.46 1.59 1umcA1 LYS 285 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1umcA1 LYS 285 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1umcA1 LYS 285 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 1umcA1 LYS 285 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1umcA1 GLU 286 H 0.07 0.02 -0.49 -0.55 8.60 7.66 1umcA1 GLU 286 HA 0.08 0.10 0.43 -0.75 4.29 4.14 1umcA1 GLU 286 HB2 0.06 -0.05 0.07 -0.04 2.09 2.12 1umcA1 GLU 286 HB3 0.05 0.07 -0.07 -0.04 1.99 2.00 1umcA1 GLU 286 HG2 0.05 0.04 0.02 -0.04 2.34 2.40 1umcA1 GLU 286 HG3 0.04 -0.03 0.01 -0.04 2.34 2.31 1umcA1 GLU 287 H 0.12 0.19 -0.04 -0.55 8.60 8.33 1umcA1 GLU 287 HA 0.20 0.05 0.38 -0.75 4.29 4.16 1umcA1 GLU 287 HB2 0.18 -0.03 0.17 -0.04 2.09 2.36 1umcA1 GLU 287 HB3 0.26 0.08 0.11 -0.04 1.99 2.39 1umcA1 GLU 287 HG2 0.38 -0.00 -0.11 -0.04 2.34 2.56 1umcA1 GLU 287 HG3 0.27 -0.01 0.05 -0.04 2.34 2.60 1umcA1 VAL 288 H 0.19 0.32 -0.24 -0.55 8.24 7.95 1umcA1 VAL 288 HA 0.15 0.06 0.33 -0.75 4.13 3.92 1umcA1 VAL 288 HB 0.13 0.04 0.06 -0.04 2.12 2.31 1umcA1 VAL 288 HG13 0.22 0.01 -0.10 -0.04 0.97 1.06 1umcA1 VAL 288 HG23 0.23 0.03 -0.09 -0.04 0.95 1.07 1umcA1 ALA 289 H 0.12 0.56 -0.08 -0.55 8.40 8.45 1umcA1 ALA 289 HA 0.03 -0.00 0.42 -0.75 4.34 4.04 1umcA1 ALA 289 HB3 0.06 0.01 0.13 -0.04 1.41 1.56 1umcA1 PHE 290 H 0.24 0.64 -0.20 -0.55 8.34 8.47 1umcA1 PHE 290 HA -0.07 0.01 0.43 -0.75 4.62 4.24 1umcA1 PHE 290 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.14 1umcA1 PHE 290 HB3 0.02 0.15 0.17 -0.04 3.06 3.36 1umcA1 PHE 290 HD2 -0.49 0.02 -0.10 -0.04 7.28 6.67 1umcA1 PHE 290 HE2 -0.61 -0.01 -0.05 -0.04 7.38 6.67 1umcA1 PHE 290 HZ -0.30 -0.01 -0.04 -0.04 7.32 6.94 1umcA1 TRP 291 H 0.31 0.50 -0.15 -0.55 7.97 8.08 1umcA1 TRP 291 HA -0.15 0.07 0.54 -0.75 4.62 4.32 1umcA1 TRP 291 HB2 -0.70 0.13 0.07 -0.04 3.23 2.69 1umcA1 TRP 291 HB3 -0.15 -0.08 -0.01 -0.04 3.23 2.95 1umcA1 TRP 291 HD1 -0.09 0.39 0.08 -0.04 7.22 7.56 1umcA1 TRP 291 HE1 0.02 -0.03 -0.02 -0.04 10.20 10.12 1umcA1 TRP 291 HE3 0.13 -0.04 -0.09 -0.04 7.59 7.56 1umcA1 TRP 291 HZ2 -0.11 -0.01 -0.03 -0.04 7.44 7.25 1umcA1 TRP 291 HZ3 0.20 -0.04 -0.15 -0.04 7.13 7.10 1umcA1 TRP 291 HH2 0.23 -0.03 -0.06 -0.04 7.19 7.29 1umcA1 ARG 292 H 0.08 0.39 -0.37 -0.55 8.46 8.00 1umcA1 ARG 292 HA -0.27 -0.03 0.44 -0.75 4.34 3.73 1umcA1 ARG 292 HB2 -0.05 0.33 0.25 -0.04 1.90 2.38 1umcA1 ARG 292 HB3 -0.14 -0.08 0.02 -0.04 1.80 1.56 1umcA1 ARG 292 HG2 -0.07 0.17 -0.01 -0.04 1.67 1.72 1umcA1 ARG 292 HG3 -0.06 -0.07 -0.05 -0.04 1.67 1.45 1umcA1 ARG 292 HD2 -0.23 -0.02 0.01 -0.04 3.22 2.94 1umcA1 ARG 292 HD3 -0.75 -0.07 0.04 -0.04 3.22 2.40 1umcA1 LYS 293 H -0.13 0.41 -0.25 -0.55 8.42 7.90 1umcA1 LYS 293 HA -0.09 0.01 0.41 -0.75 4.32 3.90 1umcA1 LYS 293 HB2 -0.33 0.21 0.08 -0.04 1.87 1.79 1umcA1 LYS 293 HB3 -0.17 -0.05 0.10 -0.04 1.79 1.62 1umcA1 LYS 293 HG2 -0.09 -0.06 0.05 -0.04 1.46 1.32 1umcA1 LYS 293 HG3 -0.12 0.15 0.10 -0.04 1.46 1.55 1umcA1 LYS 293 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.55 1umcA1 LYS 293 HD3 -0.19 0.03 0.04 -0.04 1.68 1.52 1umcA1 LYS 293 HE2 -0.14 0.01 0.03 -0.04 2.99 2.85 1umcA1 LYS 293 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 1umcA1 LYS 294 H -0.04 0.32 -0.89 -0.55 8.42 7.25 1umcA1 LYS 294 HA -0.06 0.14 0.73 -0.75 4.32 4.38 1umcA1 LYS 294 HB2 0.09 0.16 0.10 -0.04 1.87 2.18 1umcA1 LYS 294 HB3 -0.01 -0.11 0.14 -0.04 1.79 1.77 1umcA1 LYS 294 HG2 -0.34 -0.01 -0.08 -0.04 1.46 0.98 1umcA1 LYS 294 HG3 -0.56 0.12 -0.03 -0.04 1.46 0.95 1umcA1 LYS 294 HD2 -1.24 -0.02 -0.02 -0.04 1.69 0.37 1umcA1 LYS 294 HD3 -0.50 -0.07 -0.01 -0.04 1.68 1.06 1umcA1 LYS 294 HE2 -1.44 0.06 -0.07 -0.04 2.99 1.50 1umcA1 LYS 294 HE3 -0.69 -0.04 -0.05 -0.04 2.99 2.18 1umcA1 ASP 295 H 0.09 0.44 -0.31 -0.55 8.40 8.08 1umcA1 ASP 295 HA 0.36 0.01 0.45 -0.75 4.63 4.70 1umcA1 ASP 295 HB2 0.06 0.27 0.23 -0.04 2.71 3.23 1umcA1 ASP 295 HB3 0.07 -0.05 0.15 -0.04 2.70 2.83 1umcA1 PRO 296 HA 0.11 0.24 0.61 -0.51 4.44 4.88 1umcA1 PRO 296 HB2 0.07 -0.09 0.07 -0.04 2.28 2.28 1umcA1 PRO 296 HB3 0.08 0.12 0.30 -0.04 2.02 2.47 1umcA1 PRO 296 HG2 0.11 -0.06 0.15 -0.04 2.03 2.18 1umcA1 PRO 296 HG3 0.08 -0.06 0.13 -0.04 2.03 2.14 1umcA1 PRO 296 HD2 0.25 0.01 0.34 -0.04 3.68 4.24 1umcA1 PRO 296 HD3 0.17 0.28 0.32 -0.04 3.65 4.38 1umcA1 ILE 297 H 0.12 0.09 -0.22 -0.55 8.25 7.69 1umcA1 ILE 297 HA 0.19 0.07 0.45 -0.75 4.18 4.14 1umcA1 ILE 297 HB 0.08 0.06 0.10 -0.04 1.89 2.08 1umcA1 ILE 297 HG12 0.00 0.02 -0.08 -0.04 1.49 1.38 1umcA1 ILE 297 HG13 0.08 -0.12 0.03 -0.04 1.21 1.15 1umcA1 ILE 297 HG23 0.03 0.01 -0.13 -0.04 0.93 0.81 1umcA1 ILE 297 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1umcA1 PRO 298 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1umcA1 PRO 298 HB2 0.01 0.16 0.04 -0.04 2.28 2.44 1umcA1 PRO 298 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1umcA1 PRO 298 HG2 0.02 0.11 0.07 -0.04 2.03 2.18 1umcA1 PRO 298 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 1umcA1 PRO 298 HD2 0.08 0.32 -0.04 -0.04 3.68 3.99 1umcA1 PRO 298 HD3 0.08 -0.01 0.10 -0.04 3.65 3.77 1umcA1 ARG 299 H 0.08 0.41 -0.31 -0.55 8.46 8.08 1umcA1 ARG 299 HA 0.04 0.07 0.37 -0.75 4.34 4.07 1umcA1 ARG 299 HB2 0.06 0.13 0.05 -0.04 1.90 2.09 1umcA1 ARG 299 HB3 0.11 0.06 0.13 -0.04 1.80 2.06 1umcA1 ARG 299 HG2 0.12 -0.11 -0.21 -0.04 1.67 1.43 1umcA1 ARG 299 HG3 0.07 0.02 -0.00 -0.04 1.67 1.72 1umcA1 ARG 299 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 1umcA1 ARG 299 HD3 0.06 0.12 -0.02 -0.04 3.22 3.35 1umcA1 PHE 300 H 0.26 0.51 -0.11 -0.55 8.34 8.46 1umcA1 PHE 300 HA 0.07 0.01 0.52 -0.75 4.62 4.47 1umcA1 PHE 300 HB2 0.08 -0.03 0.17 -0.04 3.15 3.32 1umcA1 PHE 300 HB3 0.20 0.10 0.11 -0.04 3.06 3.43 1umcA1 PHE 300 HD2 0.13 -0.01 -0.00 -0.04 7.28 7.35 1umcA1 PHE 300 HE2 -0.05 0.06 -0.01 -0.04 7.38 7.34 1umcA1 PHE 300 HZ 0.04 0.03 -0.00 -0.04 7.32 7.34 1umcA1 ARG 301 H 0.03 0.43 -0.31 -0.55 8.46 8.06 1umcA1 ARG 301 HA -0.80 -0.00 0.39 -0.75 4.34 3.18 1umcA1 ARG 301 HB2 -0.26 0.01 0.08 -0.04 1.90 1.69 1umcA1 ARG 301 HB3 -0.30 0.21 0.22 -0.04 1.80 1.88 1umcA1 ARG 301 HG2 -1.11 0.02 -0.25 -0.04 1.67 0.29 1umcA1 ARG 301 HG3 -2.18 -0.08 -0.04 -0.04 1.67 -0.67 1umcA1 ARG 301 HD2 -1.67 -0.05 -0.08 -0.04 3.22 1.38 1umcA1 ARG 301 HD3 -0.46 -0.02 -0.05 -0.04 3.22 2.65 1umcA1 ARG 302 H -0.15 0.61 -0.07 -0.55 8.46 8.29 1umcA1 ARG 302 HA -0.19 -0.02 0.34 -0.75 4.34 3.71 1umcA1 ARG 302 HB2 -0.01 0.15 0.04 -0.04 1.90 2.03 1umcA1 ARG 302 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 1umcA1 ARG 302 HG2 -0.13 -0.09 0.03 -0.04 1.67 1.44 1umcA1 ARG 302 HG3 -0.09 0.26 0.08 -0.04 1.67 1.87 1umcA1 ARG 302 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.15 1umcA1 ARG 302 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1umcA1 PHE 303 H 0.08 0.29 -0.47 -0.55 8.34 7.69 1umcA1 PHE 303 HA -0.02 0.06 0.46 -0.75 4.62 4.36 1umcA1 PHE 303 HB2 0.10 -0.01 0.10 -0.04 3.15 3.31 1umcA1 PHE 303 HB3 -0.07 0.14 0.14 -0.04 3.06 3.23 1umcA1 PHE 303 HD2 0.03 -0.04 -0.23 -0.04 7.28 7.00 1umcA1 PHE 303 HE2 0.24 -0.02 -0.14 -0.04 7.38 7.41 1umcA1 PHE 303 HZ 0.15 -0.03 -0.02 -0.04 7.32 7.37 1umcA1 LEU 304 H -0.23 0.47 -0.16 -0.55 8.37 7.90 1umcA1 LEU 304 HA -0.13 0.09 0.46 -0.75 4.35 4.02 1umcA1 LEU 304 HB2 -0.28 0.08 0.05 -0.04 1.64 1.45 1umcA1 LEU 304 HB3 -0.09 -0.04 -0.25 -0.04 1.64 1.21 1umcA1 LEU 304 HG -1.00 0.15 0.01 -0.04 1.64 0.76 1umcA1 LEU 304 HD13 -0.29 0.01 -0.07 -0.04 0.93 0.54 1umcA1 LEU 304 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 1umcA1 GLU 305 H -0.16 0.63 -0.10 -0.55 8.60 8.43 1umcA1 GLU 305 HA 0.17 -0.02 0.46 -0.75 4.29 4.14 1umcA1 GLU 305 HB2 -0.12 -0.01 0.02 -0.04 2.09 1.93 1umcA1 GLU 305 HB3 -0.09 0.15 0.15 -0.04 1.99 2.16 1umcA1 GLU 305 HG2 0.05 0.05 -0.15 -0.04 2.34 2.25 1umcA1 GLU 305 HG3 0.26 -0.02 0.04 -0.04 2.34 2.58 1umcA1 ALA 306 H -0.12 0.58 -0.18 -0.55 8.40 8.14 1umcA1 ALA 306 HA -0.06 0.01 0.41 -0.75 4.34 3.94 1umcA1 ALA 306 HB3 -0.14 0.04 0.14 -0.04 1.41 1.41 1umcA1 ARG 307 H -0.13 0.26 -0.84 -0.55 8.46 7.20 1umcA1 ARG 307 HA -0.12 0.20 0.95 -0.75 4.34 4.62 1umcA1 ARG 307 HB2 -0.18 0.03 0.08 -0.04 1.90 1.78 1umcA1 ARG 307 HB3 -0.14 -0.06 0.16 -0.04 1.80 1.72 1umcA1 ARG 307 HG2 -0.21 0.01 -0.01 -0.04 1.67 1.42 1umcA1 ARG 307 HG3 -0.39 0.09 -0.20 -0.04 1.67 1.14 1umcA1 ARG 307 HD2 -0.33 -0.01 -0.01 -0.04 3.22 2.83 1umcA1 ARG 307 HD3 -0.17 -0.04 0.02 -0.04 3.22 2.98 1umcA1 GLY 308 H -0.05 0.48 0.01 -0.55 8.43 8.32 1umcA1 GLY 308 HA2 -0.03 0.02 0.40 -0.51 4.01 3.89 1umcA1 GLY 308 HA3 -0.06 0.05 0.48 -0.51 4.01 3.97 1umcA1 LEU 309 H -0.05 0.58 -0.01 -0.55 8.37 8.34 1umcA1 LEU 309 HA -0.19 0.18 0.83 -0.75 4.35 4.42 1umcA1 LEU 309 HB2 -0.10 0.11 0.06 -0.04 1.64 1.67 1umcA1 LEU 309 HB3 -0.14 -0.09 0.12 -0.04 1.64 1.49 1umcA1 LEU 309 HG -0.14 -0.08 0.05 -0.04 1.64 1.43 1umcA1 LEU 309 HD13 -0.11 0.12 -0.28 -0.04 0.93 0.63 1umcA1 LEU 309 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1umcA1 TRP 310 H 0.05 0.25 -0.10 -0.55 7.97 7.63 1umcA1 TRP 310 HA -0.07 0.10 0.57 -0.75 4.62 4.47 1umcA1 TRP 310 HB2 -0.16 0.10 -0.24 -0.04 3.23 2.89 1umcA1 TRP 310 HB3 -0.12 -0.02 -0.22 -0.04 3.23 2.83 1umcA1 TRP 310 HD1 0.19 0.06 0.00 -0.04 7.22 7.44 1umcA1 TRP 310 HE1 0.16 -0.01 -0.04 -0.04 10.20 10.26 1umcA1 TRP 310 HE3 -0.02 0.04 -0.38 -0.04 7.59 7.18 1umcA1 TRP 310 HZ2 0.07 0.01 -0.10 -0.04 7.44 7.39 1umcA1 TRP 310 HZ3 0.01 0.04 -0.08 -0.04 7.13 7.06 1umcA1 TRP 310 HH2 0.03 0.02 -0.07 -0.04 7.19 7.14 1umcA1 ASN 311 H -1.16 0.27 0.15 -0.55 8.53 7.24 1umcA1 ASN 311 HA -0.77 0.16 0.52 -0.75 4.76 3.93 1umcA1 ASN 311 HB2 -0.26 -0.02 0.11 -0.04 2.88 2.68 1umcA1 ASN 311 HB3 -0.21 0.25 -0.13 -0.04 2.79 2.65 1umcA1 ASN 311 HD21 -0.14 0.05 -0.09 -0.04 7.03 6.81 1umcA1 ASN 311 HD22 -0.19 0.14 -0.25 -0.04 7.74 7.41 1umcA1 GLU 312 H -0.52 0.25 0.14 -0.55 8.60 7.92 1umcA1 GLU 312 HA -0.34 0.07 0.39 -0.75 4.29 3.66 1umcA1 GLU 312 HB2 -0.11 -0.00 0.17 -0.04 2.09 2.10 1umcA1 GLU 312 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.93 1umcA1 GLU 312 HG2 0.12 0.01 0.09 -0.04 2.34 2.52 1umcA1 GLU 312 HG3 0.06 0.07 0.05 -0.04 2.34 2.48 1umcA1 GLU 313 H -0.18 0.12 -0.13 -0.55 8.60 7.87 1umcA1 GLU 313 HA -0.06 0.09 0.39 -0.75 4.29 3.95 1umcA1 GLU 313 HB2 -0.06 0.03 0.09 -0.04 2.09 2.11 1umcA1 GLU 313 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 1umcA1 GLU 313 HG2 0.00 0.02 -0.21 -0.04 2.34 2.11 1umcA1 GLU 313 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1umcA1 TRP 314 H -0.05 0.11 -0.22 -0.55 7.97 7.26 1umcA1 TRP 314 HA -0.11 0.07 0.37 -0.75 4.62 4.20 1umcA1 TRP 314 HB2 -0.20 0.01 0.06 -0.04 3.23 3.06 1umcA1 TRP 314 HB3 -0.40 0.00 0.12 -0.04 3.23 2.91 1umcA1 TRP 314 HD1 -0.04 -0.00 0.02 -0.04 7.22 7.16 1umcA1 TRP 314 HE1 0.02 0.03 -0.02 -0.04 10.20 10.19 1umcA1 TRP 314 HE3 -0.23 -0.14 0.02 -0.04 7.59 7.20 1umcA1 TRP 314 HZ2 0.10 0.01 -0.04 -0.04 7.44 7.48 1umcA1 TRP 314 HZ3 0.31 -0.02 0.03 -0.04 7.13 7.41 1umcA1 TRP 314 HH2 0.28 0.09 0.10 -0.04 7.19 7.62 1umcA1 GLU 315 H -0.25 0.40 -0.16 -0.55 8.60 8.05 1umcA1 GLU 315 HA -0.29 0.03 0.40 -0.75 4.29 3.68 1umcA1 GLU 315 HB2 0.39 -0.02 0.07 -0.04 2.09 2.49 1umcA1 GLU 315 HB3 0.05 0.15 0.20 -0.04 1.99 2.35 1umcA1 GLU 315 HG2 0.16 0.02 -0.11 -0.04 2.34 2.36 1umcA1 GLU 315 HG3 0.07 -0.07 -0.10 -0.04 2.34 2.19 1umcA1 GLU 316 H -0.07 0.54 0.00 -0.55 8.60 8.52 1umcA1 GLU 316 HA -0.04 -0.02 0.39 -0.75 4.29 3.87 1umcA1 GLU 316 HB2 -0.04 0.11 0.12 -0.04 2.09 2.25 1umcA1 GLU 316 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 1umcA1 GLU 316 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1umcA1 GLU 316 HG3 -0.02 0.22 0.13 -0.04 2.34 2.62 1umcA1 ASP 317 H -0.10 0.50 -0.23 -0.55 8.40 8.01 1umcA1 ASP 317 HA -0.05 0.01 0.41 -0.75 4.63 4.24 1umcA1 ASP 317 HB2 -0.08 0.13 0.18 -0.04 2.71 2.90 1umcA1 ASP 317 HB3 -0.02 -0.03 -0.00 -0.04 2.70 2.61 1umcA1 VAL 318 H -0.36 0.56 -0.09 -0.55 8.24 7.80 1umcA1 VAL 318 HA -0.18 0.03 0.48 -0.75 4.13 3.71 1umcA1 VAL 318 HB -0.46 0.09 0.21 -0.04 2.12 1.93 1umcA1 VAL 318 HG13 -0.23 -0.03 -0.05 -0.04 0.97 0.62 1umcA1 VAL 318 HG23 -1.12 0.08 0.06 -0.04 0.95 -0.07 1umcA1 ARG 319 H -0.15 0.72 0.06 -0.55 8.46 8.53 1umcA1 ARG 319 HA -0.08 -0.02 0.39 -0.75 4.34 3.88 1umcA1 ARG 319 HB2 -0.05 0.09 0.15 -0.04 1.90 2.05 1umcA1 ARG 319 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1umcA1 ARG 319 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 1umcA1 ARG 319 HG3 -0.06 0.09 0.02 -0.04 1.67 1.68 1umcA1 ARG 319 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.08 1umcA1 ARG 319 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1umcA1 GLU 320 H -0.06 0.66 -0.15 -0.55 8.60 8.50 1umcA1 GLU 320 HA -0.03 -0.01 0.43 -0.75 4.29 3.93 1umcA1 GLU 320 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1umcA1 GLU 320 HB3 -0.04 0.10 0.12 -0.04 1.99 2.14 1umcA1 GLU 320 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1umcA1 GLU 320 HG3 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1umcA1 GLU 321 H -0.05 0.51 -0.14 -0.55 8.60 8.37 1umcA1 GLU 321 HA -0.02 0.02 0.44 -0.75 4.29 3.97 1umcA1 GLU 321 HB2 -0.04 0.09 0.15 -0.04 2.09 2.26 1umcA1 GLU 321 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1umcA1 GLU 321 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 1umcA1 GLU 321 HG3 -0.04 0.64 0.24 -0.04 2.34 3.14 1umcA1 ILE 322 H -0.05 0.50 -0.27 -0.55 8.25 7.88 1umcA1 ILE 322 HA -0.03 0.03 0.47 -0.75 4.18 3.90 1umcA1 ILE 322 HB -0.05 0.13 0.20 -0.04 1.89 2.12 1umcA1 ILE 322 HG12 -0.04 -0.05 0.00 -0.04 1.49 1.36 1umcA1 ILE 322 HG13 -0.07 0.25 0.07 -0.04 1.21 1.42 1umcA1 ILE 322 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.67 1umcA1 ILE 322 HD13 -0.09 -0.04 -0.12 -0.04 0.88 0.59 1umcA1 ARG 323 H -0.03 0.71 0.08 -0.55 8.46 8.67 1umcA1 ARG 323 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 1umcA1 ARG 323 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.89 1umcA1 ARG 323 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.84 1umcA1 ARG 323 HG2 -0.02 0.18 0.22 -0.04 1.67 2.00 1umcA1 ARG 323 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.67 1umcA1 ARG 323 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1umcA1 ARG 323 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1umcA1 ALA 324 H -0.02 0.42 -0.46 -0.55 8.40 7.80 1umcA1 ALA 324 HA -0.01 0.03 0.49 -0.75 4.34 4.10 1umcA1 ALA 324 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1umcA1 GLU 325 H -0.01 0.48 -0.07 -0.55 8.60 8.46 1umcA1 GLU 325 HA -0.01 0.01 0.42 -0.75 4.29 3.95 1umcA1 GLU 325 HB2 -0.01 0.11 0.18 -0.04 2.09 2.32 1umcA1 GLU 325 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.93 1umcA1 GLU 325 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 1umcA1 GLU 325 HG3 -0.01 0.69 0.30 -0.04 2.34 3.28 1umcA1 LEU 326 H -0.01 0.56 -0.20 -0.55 8.37 8.18 1umcA1 LEU 326 HA -0.00 -0.02 0.42 -0.75 4.35 4.00 1umcA1 LEU 326 HB2 -0.01 0.13 0.13 -0.04 1.64 1.86 1umcA1 LEU 326 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 1umcA1 LEU 326 HG -0.02 0.20 -0.03 -0.04 1.64 1.76 1umcA1 LEU 326 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 1umcA1 LEU 326 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1umcA1 GLU 327 H -0.01 0.53 -0.14 -0.55 8.60 8.44 1umcA1 GLU 327 HA -0.00 0.01 0.42 -0.75 4.29 3.97 1umcA1 GLU 327 HB2 -0.01 0.12 0.19 -0.04 2.09 2.36 1umcA1 GLU 327 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 1umcA1 GLU 327 HG2 -0.01 0.22 0.13 -0.04 2.34 2.64 1umcA1 GLU 327 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1umcA1 ARG 328 H -0.01 0.55 -0.20 -0.55 8.46 8.25 1umcA1 ARG 328 HA -0.00 0.04 0.47 -0.75 4.34 4.09 1umcA1 ARG 328 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 1umcA1 ARG 328 HB3 -0.01 0.09 0.17 -0.04 1.80 2.01 1umcA1 ARG 328 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1umcA1 ARG 328 HG3 -0.00 -0.03 -0.20 -0.04 1.67 1.40 1umcA1 ARG 328 HD2 -0.00 -0.05 0.13 -0.04 3.22 3.26 1umcA1 ARG 328 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1umcA1 GLY 329 H -0.00 0.66 -0.10 -0.55 8.43 8.45 1umcA1 GLY 329 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.82 1umcA1 GLY 329 HA3 -0.00 0.00 0.25 -0.51 4.01 3.76 1umcA1 LEU 330 H -0.00 0.62 -0.14 -0.55 8.37 8.30 1umcA1 LEU 330 HA -0.01 0.01 0.38 -0.75 4.35 3.98 1umcA1 LEU 330 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1umcA1 LEU 330 HB3 -0.00 0.09 0.13 -0.04 1.64 1.81 1umcA1 LEU 330 HG -0.01 0.02 -0.22 -0.04 1.64 1.38 1umcA1 LEU 330 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 1umcA1 LEU 330 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1umcA1 LYS 331 H -0.01 0.50 -0.23 -0.55 8.42 8.13 1umcA1 LYS 331 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1umcA1 LYS 331 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 1umcA1 LYS 331 HB3 -0.01 0.11 0.20 -0.04 1.79 2.05 1umcA1 LYS 331 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.22 1umcA1 LYS 331 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1umcA1 LYS 331 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1umcA1 LYS 331 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1umcA1 LYS 331 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1umcA1 LYS 331 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1umcA1 GLU 332 H -0.01 0.54 -0.12 -0.55 8.60 8.47 1umcA1 GLU 332 HA -0.00 0.03 0.37 -0.75 4.29 3.94 1umcA1 GLU 332 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 1umcA1 GLU 332 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1umcA1 GLU 332 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1umcA1 GLU 332 HG3 -0.00 0.51 0.14 -0.04 2.34 2.95 1umcA1 ALA 333 H -0.01 0.45 -0.27 -0.55 8.40 8.03 1umcA1 ALA 333 HA -0.00 0.01 0.40 -0.75 4.34 3.99 1umcA1 ALA 333 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1umcA1 GLU 334 H -0.01 0.54 -0.16 -0.55 8.60 8.42 1umcA1 GLU 334 HA -0.02 0.07 0.47 -0.75 4.29 4.05 1umcA1 GLU 334 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 1umcA1 GLU 334 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 1umcA1 GLU 334 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 1umcA1 GLU 334 HG3 -0.02 0.38 0.09 -0.04 2.34 2.75 1umcA1 GLU 335 H -0.01 0.62 0.02 -0.55 8.60 8.67 1umcA1 GLU 335 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1umcA1 GLU 335 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1umcA1 GLU 335 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.98 1umcA1 GLU 335 HG2 -0.01 0.40 0.23 -0.04 2.34 2.92 1umcA1 GLU 335 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 1umcA1 ALA 336 H -0.01 0.19 -1.06 -0.55 8.40 6.97 1umcA1 ALA 336 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1umcA1 ALA 336 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1umcA1 GLY 337 H -0.03 0.39 -0.12 -0.55 8.43 8.12 1umcA1 GLY 337 HA2 -0.05 0.02 0.35 -0.51 4.01 3.82 1umcA1 GLY 337 HA3 -0.06 0.15 0.67 -0.51 4.01 4.26 1umcA1 PRO 338 HA -0.09 0.12 0.50 -0.51 4.44 4.46 1umcA1 PRO 338 HB2 -0.11 0.01 -0.03 -0.04 2.28 2.11 1umcA1 PRO 338 HB3 -0.08 0.07 0.12 -0.04 2.02 2.09 1umcA1 PRO 338 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 1umcA1 PRO 338 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 1umcA1 PRO 338 HD2 -0.08 0.09 0.18 -0.04 3.68 3.83 1umcA1 PRO 338 HD3 -0.06 0.08 0.23 -0.04 3.65 3.86 1umcA1 VAL 339 H -0.13 0.28 0.20 -0.55 8.24 8.05 1umcA1 VAL 339 HA -0.55 0.06 0.48 -0.75 4.13 3.37 1umcA1 VAL 339 HB -0.14 0.03 -0.06 -0.04 2.12 1.90 1umcA1 VAL 339 HG13 0.01 0.03 -0.39 -0.04 0.97 0.59 1umcA1 VAL 339 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 1umcA1 PRO 340 HA -0.28 0.15 0.47 -0.51 4.44 4.27 1umcA1 PRO 340 HB2 -0.76 -0.18 0.07 -0.04 2.28 1.37 1umcA1 PRO 340 HB3 -0.32 0.01 0.12 -0.04 2.02 1.79 1umcA1 PRO 340 HG2 -0.97 0.00 0.10 -0.04 2.03 1.12 1umcA1 PRO 340 HG3 -0.52 0.12 0.09 -0.04 2.03 1.68 1umcA1 PRO 340 HD2 -2.80 0.05 0.20 -0.04 3.68 1.09 1umcA1 PRO 340 HD3 -1.14 0.25 0.28 -0.04 3.65 2.99 1umcA1 PRO 341 HA -0.02 0.17 0.42 -0.51 4.44 4.50 1umcA1 PRO 341 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 1umcA1 PRO 341 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1umcA1 PRO 341 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 1umcA1 PRO 341 HG3 -0.05 0.12 0.09 -0.04 2.03 2.15 1umcA1 PRO 341 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 1umcA1 PRO 341 HD3 -0.12 0.22 0.23 -0.04 3.65 3.94 1umcA1 GLU 342 H 0.02 0.11 -0.21 -0.55 8.60 7.97 1umcA1 GLU 342 HA 0.23 0.08 0.37 -0.75 4.29 4.22 1umcA1 GLU 342 HB2 0.25 0.03 -0.03 -0.04 2.09 2.30 1umcA1 GLU 342 HB3 0.18 -0.00 0.03 -0.04 1.99 2.15 1umcA1 GLU 342 HG2 0.08 0.02 0.02 -0.04 2.34 2.42 1umcA1 GLU 342 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 1umcA1 TRP 343 H 0.26 0.26 -0.33 -0.55 7.97 7.61 1umcA1 TRP 343 HA 0.03 -0.06 0.32 -0.75 4.62 4.15 1umcA1 TRP 343 HB2 -0.01 0.30 0.01 -0.04 3.23 3.49 1umcA1 TRP 343 HB3 -0.02 0.06 0.03 -0.04 3.23 3.26 1umcA1 TRP 343 HD1 0.02 -0.15 -0.08 -0.04 7.22 6.97 1umcA1 TRP 343 HE1 0.01 -0.04 0.01 -0.04 10.20 10.13 1umcA1 TRP 343 HE3 -0.02 0.14 -0.01 -0.04 7.59 7.66 1umcA1 TRP 343 HZ2 -0.00 -0.04 0.02 -0.04 7.44 7.38 1umcA1 TRP 343 HZ3 -0.01 0.03 -0.02 -0.04 7.13 7.09 1umcA1 TRP 343 HH2 -0.01 0.05 0.03 -0.04 7.19 7.22 1umcA1 MET 344 H 0.15 0.36 -0.83 -0.55 8.47 7.61 1umcA1 MET 344 HA -0.06 0.09 0.35 -0.75 4.52 4.13 1umcA1 MET 344 HB2 -0.07 0.10 0.14 -0.04 2.15 2.27 1umcA1 MET 344 HB3 -0.26 -0.03 0.08 -0.04 2.03 1.78 1umcA1 MET 344 HG2 -0.62 -0.05 -0.06 -0.04 2.63 1.85 1umcA1 MET 344 HG3 -0.22 0.02 0.07 -0.04 2.56 2.38 1umcA1 MET 344 HE3 -0.01 0.02 0.04 -0.04 2.10 2.11 1umcA1 PHE 345 H 0.25 0.53 -0.16 -0.55 8.34 8.41 1umcA1 PHE 345 HA -0.01 0.18 0.85 -0.75 4.62 4.89 1umcA1 PHE 345 HB2 0.02 0.05 0.05 -0.04 3.15 3.22 1umcA1 PHE 345 HB3 -0.02 -0.13 0.11 -0.04 3.06 2.98 1umcA1 PHE 345 HD2 -0.00 0.03 0.05 -0.04 7.28 7.32 1umcA1 PHE 345 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 1umcA1 PHE 345 HZ 0.00 0.02 -0.15 -0.04 7.32 7.15 1umcA1 GLU 346 H 0.09 0.38 -0.26 -0.55 8.60 8.26 1umcA1 GLU 346 HA 0.03 -0.01 0.61 -0.75 4.29 4.16 1umcA1 GLU 346 HB2 -0.07 0.20 0.13 -0.04 2.09 2.32 1umcA1 GLU 346 HB3 -0.16 0.00 -0.00 -0.04 1.99 1.79 1umcA1 GLU 346 HG2 0.08 -0.02 -0.09 -0.04 2.34 2.27 1umcA1 GLU 346 HG3 -0.15 -0.01 -0.03 -0.04 2.34 2.12 1umcA1 ASP 347 H -0.03 0.13 0.12 -0.55 8.40 8.07 1umcA1 ASP 347 HA -0.04 0.11 0.26 -0.75 4.63 4.21 1umcA1 ASP 347 HB2 -0.08 0.27 -0.04 -0.04 2.71 2.82 1umcA1 ASP 347 HB3 -0.08 -0.04 0.09 -0.04 2.70 2.63 1umcA1 VAL 348 H -0.03 0.14 -0.50 -0.55 8.24 7.30 1umcA1 VAL 348 HA -0.21 0.10 0.43 -0.75 4.13 3.69 1umcA1 VAL 348 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 1umcA1 VAL 348 HG13 -0.56 -0.03 -0.07 -0.04 0.97 0.27 1umcA1 VAL 348 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 1umcA1 PHE 349 H 0.07 0.11 -0.15 -0.55 8.34 7.82 1umcA1 PHE 349 HA 0.00 0.19 0.60 -0.75 4.62 4.66 1umcA1 PHE 349 HB2 -0.01 0.14 -0.08 -0.04 3.15 3.16 1umcA1 PHE 349 HB3 0.01 -0.14 0.13 -0.04 3.06 3.01 1umcA1 PHE 349 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 1umcA1 PHE 349 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.34 1umcA1 PHE 349 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1umcA1 ALA 350 H 0.18 0.13 0.09 -0.55 8.40 8.26 1umcA1 ALA 350 HA 0.05 0.11 0.41 -0.75 4.34 4.15 1umcA1 ALA 350 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 1umcA1 GLU 351 H 0.08 0.10 -0.08 -0.55 8.60 8.15 1umcA1 GLU 351 HA 0.03 0.21 0.83 -0.75 4.29 4.61 1umcA1 GLU 351 HB2 0.01 -0.06 -0.03 -0.04 2.09 1.98 1umcA1 GLU 351 HB3 0.02 0.06 -0.05 -0.04 1.99 1.98 1umcA1 GLU 351 HG2 0.02 -0.07 -0.27 -0.04 2.34 1.98 1umcA1 GLU 351 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 1umcA1 LYS 352 H 0.03 0.15 0.08 -0.55 8.42 8.12 1umcA1 LYS 352 HA 0.05 0.11 0.48 -0.75 4.32 4.20 1umcA1 LYS 352 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 1umcA1 LYS 352 HB3 -0.03 -0.01 -0.04 -0.04 1.79 1.66 1umcA1 LYS 352 HG2 0.07 0.23 0.02 -0.04 1.46 1.74 1umcA1 LYS 352 HG3 0.04 -0.07 0.03 -0.04 1.46 1.42 1umcA1 LYS 352 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.53 1umcA1 LYS 352 HD3 0.09 0.04 -0.20 -0.04 1.68 1.57 1umcA1 LYS 352 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1umcA1 LYS 352 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1umcA1 PRO 353 HA -0.04 0.16 0.48 -0.51 4.44 4.53 1umcA1 PRO 353 HB2 -0.41 -0.15 0.05 -0.04 2.28 1.73 1umcA1 PRO 353 HB3 -0.13 0.05 0.16 -0.04 2.02 2.05 1umcA1 PRO 353 HG2 -0.40 0.06 0.08 -0.04 2.03 1.72 1umcA1 PRO 353 HG3 -0.37 0.14 0.08 -0.04 2.03 1.84 1umcA1 PRO 353 HD2 -0.18 -0.00 0.19 -0.04 3.68 3.65 1umcA1 PRO 353 HD3 0.09 0.27 0.32 -0.04 3.65 4.30 1umcA1 TRP 354 H 0.22 0.18 0.17 -0.55 7.97 7.99 1umcA1 TRP 354 HA -0.02 0.13 0.37 -0.75 4.62 4.34 1umcA1 TRP 354 HB2 0.02 0.05 0.06 -0.04 3.23 3.32 1umcA1 TRP 354 HB3 0.01 0.06 0.15 -0.04 3.23 3.41 1umcA1 TRP 354 HD1 0.04 0.03 0.10 -0.04 7.22 7.35 1umcA1 TRP 354 HE1 0.02 0.05 0.04 -0.04 10.20 10.27 1umcA1 TRP 354 HE3 0.06 -0.02 -0.32 -0.04 7.59 7.27 1umcA1 TRP 354 HZ2 -0.02 0.04 0.01 -0.04 7.44 7.42 1umcA1 TRP 354 HZ3 0.05 0.03 -0.03 -0.04 7.13 7.14 1umcA1 TRP 354 HH2 0.01 0.04 -0.00 -0.04 7.19 7.20 1umcA1 HIS 355 H -1.27 0.12 -0.08 -0.55 8.41 6.63 1umcA1 HIS 355 HA -0.37 0.10 0.42 -0.75 4.63 4.03 1umcA1 HIS 355 HB2 -0.61 0.06 0.06 -0.04 3.26 2.74 1umcA1 HIS 355 HB3 -2.34 0.01 0.09 -0.04 3.20 0.92 1umcA1 HIS 355 HD2 -0.17 0.05 -0.13 -0.04 6.97 6.68 1umcA1 HIS 355 HE1 -0.26 0.04 0.01 -0.04 7.75 7.50 1umcA1 LEU 356 H -0.75 0.17 -0.34 -0.55 8.37 6.90 1umcA1 LEU 356 HA -0.15 0.12 0.56 -0.75 4.35 4.12 1umcA1 LEU 356 HB2 -0.22 0.06 0.06 -0.04 1.64 1.50 1umcA1 LEU 356 HB3 0.00 0.08 0.04 -0.04 1.64 1.72 1umcA1 LEU 356 HG -0.67 -0.11 0.00 -0.04 1.64 0.83 1umcA1 LEU 356 HD13 0.11 0.04 0.04 -0.04 0.93 1.09 1umcA1 LEU 356 HD23 0.11 0.02 -0.03 -0.04 0.89 0.94 1umcA1 LEU 357 H -0.15 0.43 -0.18 -0.55 8.37 7.91 1umcA1 LEU 357 HA -0.14 0.06 0.41 -0.75 4.35 3.93 1umcA1 LEU 357 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 1umcA1 LEU 357 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1umcA1 LEU 357 HG -0.04 0.21 -0.15 -0.04 1.64 1.62 1umcA1 LEU 357 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1umcA1 LEU 357 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1umcA1 ARG 358 H -0.00 0.49 -0.10 -0.55 8.46 8.29 1umcA1 ARG 358 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1umcA1 ARG 358 HB2 0.17 0.00 0.09 -0.04 1.90 2.13 1umcA1 ARG 358 HB3 0.10 0.07 0.12 -0.04 1.80 2.05 1umcA1 ARG 358 HG2 0.05 -0.00 -0.22 -0.04 1.67 1.46 1umcA1 ARG 358 HG3 0.08 -0.02 0.02 -0.04 1.67 1.71 1umcA1 ARG 358 HD2 0.17 0.02 -0.03 -0.04 3.22 3.33 1umcA1 ARG 358 HD3 0.11 -0.00 -0.04 -0.04 3.22 3.25 1umcA1 GLN 359 H -0.11 0.40 -0.29 -0.55 8.47 7.93 1umcA1 GLN 359 HA -0.03 0.03 0.49 -0.75 4.36 4.09 1umcA1 GLN 359 HB2 -0.05 0.05 0.23 -0.04 2.15 2.33 1umcA1 GLN 359 HB3 0.18 -0.00 0.03 -0.04 2.02 2.18 1umcA1 GLN 359 HG2 0.07 -0.04 0.04 -0.04 2.40 2.43 1umcA1 GLN 359 HG3 0.02 0.06 0.10 -0.04 2.39 2.53 1umcA1 GLN 359 HE21 0.13 -0.04 -0.06 -0.04 6.97 6.96 1umcA1 GLN 359 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1umcA1 GLU 360 H -0.58 0.71 -0.11 -0.55 8.60 8.07 1umcA1 GLU 360 HA -1.12 0.04 0.45 -0.75 4.29 2.91 1umcA1 GLU 360 HB2 -1.22 0.01 0.12 -0.04 2.09 0.96 1umcA1 GLU 360 HB3 -0.44 0.09 0.18 -0.04 1.99 1.78 1umcA1 GLU 360 HG2 -0.17 -0.02 -0.26 -0.04 2.34 1.86 1umcA1 GLU 360 HG3 -0.16 -0.03 0.07 -0.04 2.34 2.17 1umcA1 ALA 361 H -0.18 0.43 -0.34 -0.55 8.40 7.76 1umcA1 ALA 361 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1umcA1 ALA 361 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1umcA1 LEU 362 H -0.07 0.41 -0.21 -0.55 8.37 7.95 1umcA1 LEU 362 HA 0.00 0.01 0.45 -0.75 4.35 4.06 1umcA1 LEU 362 HB2 0.01 0.01 0.13 -0.04 1.64 1.74 1umcA1 LEU 362 HB3 0.00 0.16 0.19 -0.04 1.64 1.96 1umcA1 LEU 362 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 1umcA1 LEU 362 HD13 0.02 -0.02 0.05 -0.04 0.93 0.95 1umcA1 LEU 362 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1umcA1 LEU 363 H -0.03 0.35 -0.35 -0.55 8.37 7.79 1umcA1 LEU 363 HA 0.05 0.07 0.45 -0.75 4.35 4.17 1umcA1 LEU 363 HB2 0.18 0.07 0.10 -0.04 1.64 1.95 1umcA1 LEU 363 HB3 0.08 0.12 0.09 -0.04 1.64 1.90 1umcA1 LEU 363 HG 0.08 -0.07 -0.11 -0.04 1.64 1.50 1umcA1 LEU 363 HD13 0.09 -0.00 0.02 -0.04 0.93 1.00 1umcA1 LEU 363 HD23 0.25 0.00 -0.04 -0.04 0.89 1.06 1umcA1 LYS 364 H -0.01 0.36 -0.23 -0.55 8.42 7.98 1umcA1 LYS 364 HA 0.01 -0.04 0.43 -0.75 4.32 3.97 1umcA1 LYS 364 HB2 -0.01 0.19 0.13 -0.04 1.87 2.13 1umcA1 LYS 364 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1umcA1 LYS 364 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 1umcA1 LYS 364 HG3 -0.02 0.32 0.19 -0.04 1.46 1.91 1umcA1 LYS 364 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 1umcA1 LYS 364 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1umcA1 LYS 364 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1umcA1 LYS 364 HE3 -0.05 0.10 -0.12 -0.04 2.99 2.88 1umcA1 GLU 365 H 0.00 0.33 -0.48 -0.55 8.60 7.91 1umcA1 GLU 365 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 1umcA1 GLU 365 HB2 0.01 0.22 0.03 -0.04 2.09 2.30 1umcA1 GLU 365 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1umcA1 GLU 365 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 1umcA1 GLU 365 HG3 0.00 0.15 0.11 -0.04 2.34 2.56 1umcA1 GLU 366 H 0.02 0.31 -0.85 -0.55 8.60 7.53 1umcA1 GLU 366 HA 0.01 0.13 0.88 -0.75 4.29 4.56 1umcA1 GLU 366 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.02 1umcA1 GLU 366 HB3 0.02 0.14 0.09 -0.04 1.99 2.21 1umcA1 GLU 366 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 1umcA1 GLU 366 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1umcA1 LEU 367 H 0.01 0.17 0.06 -0.55 8.37 8.06 1umcA1 LEU 367 HA 0.01 0.12 0.41 -0.75 4.35 4.13 1umcA1 LEU 367 HB2 0.01 0.00 0.11 -0.04 1.64 1.73 1umcA1 LEU 367 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 1umcA1 LEU 367 HG 0.03 0.18 -0.10 -0.04 1.64 1.71 1umcA1 LEU 367 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1umcA1 LEU 367 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80