============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 16 0.840 63.214 40.270 103.570 -99.200 -91.000 HIS 17 0.900 64.997 45.995 100.380 -99.200 -91.000 PHE 26 1.000 57.421 54.974 81.118 -99.200 -91.000 TYR 36 0.840 58.082 38.412 70.417 -99.200 -91.000 TYR 37 0.840 51.085 41.817 67.978 -99.200 -91.000 TYR 71 0.840 75.355 37.735 84.956 -99.200 -91.000 TRP 77 1.040 57.983 39.693 83.316 -99.200 -91.000 TRP6 77 1.020 57.189 39.298 81.130 -99.200 -91.000 PHE 78 1.000 58.636 47.713 84.814 -99.200 -91.000 TYR 93 0.840 67.929 36.618 89.266 -99.200 -91.000 TYR 98 0.840 79.876 37.934 82.726 -99.200 -91.000 TRP 113 1.040 55.523 37.761 92.399 -99.200 -91.000 TRP6 113 1.020 54.541 37.397 90.294 -99.200 -91.000 TYR 115 0.840 48.772 46.208 92.449 -99.200 -91.000 TYR 116 0.840 49.012 41.217 86.631 -99.200 -91.000 PHE 119 1.000 46.146 36.812 88.140 -99.200 -91.000 PHE 129 1.000 53.430 37.981 84.670 -99.200 -91.000 HIS 132 0.900 48.571 29.061 85.428 -99.200 -91.000 PHE 136 1.000 36.983 41.326 79.051 -99.200 -91.000 TYR 142 0.840 50.279 42.405 80.883 -99.200 -91.000 TRP 151 1.040 72.568 44.522 76.645 -99.200 -91.000 TRP6 151 1.020 70.931 42.884 77.079 -99.200 -91.000 PHE 157 1.000 56.244 39.415 75.890 -99.200 -91.000 HIS 161 0.900 41.675 38.246 78.897 -99.200 -91.000 TYR 169 0.840 36.257 27.331 88.752 -99.200 -91.000 TYR 186 0.840 58.825 53.219 86.760 -99.200 -91.000 PHE 201 1.000 55.023 31.769 98.930 -99.200 -91.000 TYR 212 0.840 46.823 25.892 97.635 -99.200 -91.000 TRP 219 1.040 41.319 26.913 86.180 -99.200 -91.000 TRP6 219 1.020 43.658 26.667 86.127 -99.200 -91.000 HIS 220 0.900 37.461 20.531 85.027 -99.200 -91.000 TYR 226 0.840 44.819 29.303 74.304 -99.200 -91.000 TRP 261 1.040 53.767 25.690 100.909 -99.200 -91.000 TRP6 261 1.020 54.191 26.300 98.675 -99.200 -91.000 HIS 262 0.900 56.546 28.215 107.728 -99.200 -91.000 TYR 273 0.840 76.473 44.417 99.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c36A1 PRO 23 HA 0.09 -0.00 0.09 -0.51 4.44 4.11 2c36A1 PRO 23 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 2c36A1 PRO 23 HB3 0.10 -0.02 0.13 -0.04 2.02 2.19 2c36A1 PRO 23 HG2 0.01 -0.00 0.02 -0.04 2.03 2.02 2c36A1 PRO 23 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2c36A1 PRO 23 HD2 -0.01 -0.02 0.02 -0.04 3.68 3.63 2c36A1 PRO 23 HD3 -0.02 0.05 0.02 -0.04 3.65 3.65 2c36A1 VAL 24 H 0.01 0.20 0.01 -0.55 8.24 7.92 2c36A1 VAL 24 HA 0.03 0.12 0.70 -0.75 4.13 4.22 2c36A1 VAL 24 HB 0.02 -0.00 0.19 -0.04 2.12 2.29 2c36A1 VAL 24 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.90 2c36A1 VAL 24 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 2c36A1 LEU 25 H 0.04 0.41 -0.03 -0.55 8.37 8.25 2c36A1 LEU 25 HA 0.09 0.11 0.78 -0.75 4.35 4.58 2c36A1 LEU 25 HB2 -0.10 0.00 -0.03 -0.04 1.64 1.47 2c36A1 LEU 25 HB3 0.13 0.05 -0.07 -0.04 1.64 1.71 2c36A1 LEU 25 HG -0.01 -0.15 -0.50 -0.04 1.64 0.94 2c36A1 LEU 25 HD13 -0.13 0.02 -0.09 -0.04 0.93 0.68 2c36A1 LEU 25 HD23 0.03 0.04 -0.14 -0.04 0.89 0.79 2c36A1 ASP 26 H 0.12 0.14 0.10 -0.55 8.40 8.21 2c36A1 ASP 26 HA 0.08 0.11 0.59 -0.75 4.63 4.65 2c36A1 ASP 26 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 2c36A1 ASP 26 HB3 -0.03 0.06 -0.14 -0.04 2.70 2.55 2c36A1 GLN 27 H -0.26 0.18 0.11 -0.55 8.47 7.97 2c36A1 GLN 27 HA -1.26 0.05 0.68 -0.75 4.36 3.09 2c36A1 GLN 27 HB2 -1.68 0.01 0.10 -0.04 2.15 0.54 2c36A1 GLN 27 HB3 -0.53 -0.00 0.20 -0.04 2.02 1.65 2c36A1 GLN 27 HG2 -0.55 0.15 -0.06 -0.04 2.40 1.90 2c36A1 GLN 27 HG3 -1.54 -0.04 0.07 -0.04 2.39 0.84 2c36A1 GLN 27 HE21 0.13 0.43 0.16 -0.04 6.97 7.65 2c36A1 GLN 27 HE22 -0.05 -0.07 0.05 -0.04 7.69 7.58 2c36A1 LEU 28 H -0.34 0.13 0.12 -0.55 8.37 7.73 2c36A1 LEU 28 HA -0.12 0.04 0.32 -0.75 4.35 3.84 2c36A1 LEU 28 HB2 -0.11 -0.08 -0.00 -0.04 1.64 1.41 2c36A1 LEU 28 HB3 -0.07 0.06 0.08 -0.04 1.64 1.67 2c36A1 LEU 28 HG -0.07 0.09 0.03 -0.04 1.64 1.65 2c36A1 LEU 28 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2c36A1 LEU 28 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2c36A1 THR 29 H -0.07 0.14 0.16 -0.55 8.28 7.95 2c36A1 THR 29 HA -0.08 0.17 0.93 -0.75 4.39 4.65 2c36A1 THR 29 HB -0.05 0.09 0.10 -0.04 4.32 4.43 2c36A1 THR 29 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.06 2c36A1 ASP 30 H -0.04 0.10 0.14 -0.55 8.40 8.04 2c36A1 ASP 30 HA -0.02 0.04 0.54 -0.75 4.63 4.43 2c36A1 ASP 30 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.70 2c36A1 ASP 30 HB3 -0.02 0.23 -0.02 -0.04 2.70 2.85 2c36A1 PRO 31 HA -0.01 0.06 0.43 -0.51 4.44 4.41 2c36A1 PRO 31 HB2 -0.01 0.12 0.05 -0.04 2.28 2.40 2c36A1 PRO 31 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.05 2c36A1 PRO 31 HG2 -0.00 0.10 -0.04 -0.04 2.03 2.05 2c36A1 PRO 31 HG3 0.00 0.00 0.05 -0.04 2.03 2.04 2c36A1 PRO 31 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 2c36A1 PRO 31 HD3 -0.00 0.10 0.21 -0.04 3.65 3.91 2c36A1 PRO 32 HA -0.01 0.02 0.52 -0.51 4.44 4.45 2c36A1 PRO 32 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2c36A1 PRO 32 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 2c36A1 PRO 32 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2c36A1 PRO 32 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2c36A1 PRO 32 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 2c36A1 PRO 32 HD3 -0.01 0.14 0.20 -0.04 3.65 3.93 2c36A1 GLY 33 H -0.01 0.10 0.17 -0.55 8.43 8.13 2c36A1 GLY 33 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.77 2c36A1 GLY 33 HA3 -0.01 0.06 0.46 -0.51 4.01 4.02 2c36A1 VAL 34 H -0.02 0.26 -0.16 -0.55 8.24 7.78 2c36A1 VAL 34 HA -0.02 0.30 1.00 -0.75 4.13 4.66 2c36A1 VAL 34 HB -0.01 0.07 0.03 -0.04 2.12 2.17 2c36A1 VAL 34 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 2c36A1 VAL 34 HG23 -0.00 0.04 -0.19 -0.04 0.95 0.76 2c36A1 ARG 35 H -0.04 0.73 0.35 -0.55 8.46 8.95 2c36A1 ARG 35 HA -0.04 0.15 0.81 -0.75 4.34 4.50 2c36A1 ARG 35 HB2 -0.04 -0.01 0.21 -0.04 1.90 2.01 2c36A1 ARG 35 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.72 2c36A1 ARG 35 HG2 -0.04 0.11 0.10 -0.04 1.67 1.79 2c36A1 ARG 35 HG3 -0.06 0.02 -0.17 -0.04 1.67 1.42 2c36A1 ARG 35 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 2c36A1 ARG 35 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.10 2c36A1 ARG 36 H -0.07 0.11 0.18 -0.55 8.46 8.13 2c36A1 ARG 36 HA -0.11 0.45 0.91 -0.75 4.34 4.84 2c36A1 ARG 36 HB2 -0.13 -0.08 0.01 -0.04 1.90 1.66 2c36A1 ARG 36 HB3 -0.18 0.01 -0.05 -0.04 1.80 1.53 2c36A1 ARG 36 HG2 -0.08 -0.08 -0.20 -0.04 1.67 1.27 2c36A1 ARG 36 HG3 -0.09 -0.05 -0.06 -0.04 1.67 1.43 2c36A1 ARG 36 HD2 -0.11 0.03 -0.27 -0.04 3.22 2.83 2c36A1 ARG 36 HD3 -0.11 0.18 -0.27 -0.04 3.22 2.97 2c36A1 VAL 37 H -0.18 0.35 0.32 -0.55 8.24 8.18 2c36A1 VAL 37 HA -0.06 0.32 0.60 -0.75 4.13 4.23 2c36A1 VAL 37 HB -0.10 0.01 -0.47 -0.04 2.12 1.52 2c36A1 VAL 37 HG13 -0.07 -0.04 -0.43 -0.04 0.97 0.39 2c36A1 VAL 37 HG23 -0.07 -0.02 -0.49 -0.04 0.95 0.33 2c36A1 TYR 38 H 0.18 0.44 0.18 -0.55 8.29 8.53 2c36A1 TYR 38 HA -0.09 0.06 0.62 -0.75 4.56 4.39 2c36A1 TYR 38 HB2 0.16 0.05 0.25 -0.04 3.06 3.48 2c36A1 TYR 38 HB3 0.12 -0.06 0.09 -0.04 2.98 3.09 2c36A1 TYR 38 HD2 -0.02 0.07 -0.10 -0.04 7.15 7.06 2c36A1 TYR 38 HE2 -0.02 0.12 -0.01 -0.04 6.85 6.90 2c36A1 HIS 39 H 0.16 0.26 0.02 -0.55 8.41 8.30 2c36A1 HIS 39 HA 0.01 0.10 0.75 -0.75 4.63 4.74 2c36A1 HIS 39 HB2 0.04 0.03 0.05 -0.04 3.26 3.33 2c36A1 HIS 39 HB3 0.03 0.02 -0.09 -0.04 3.20 3.12 2c36A1 HIS 39 HD2 0.03 0.05 0.01 -0.04 6.97 7.01 2c36A1 HIS 39 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 2c36A1 ILE 40 H 0.04 0.15 0.03 -0.55 8.25 7.92 2c36A1 ILE 40 HA 0.02 0.12 0.63 -0.75 4.18 4.20 2c36A1 ILE 40 HB -0.00 -0.06 0.05 -0.04 1.89 1.83 2c36A1 ILE 40 HG12 -0.08 0.01 -0.13 -0.04 1.49 1.25 2c36A1 ILE 40 HG13 -0.06 -0.01 -0.61 -0.04 1.21 0.49 2c36A1 ILE 40 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 2c36A1 ILE 40 HD13 -0.08 -0.01 -0.43 -0.04 0.88 0.32 2c36A1 GLN 41 H 0.05 0.09 0.10 -0.55 8.47 8.16 2c36A1 GLN 41 HA 0.08 0.10 0.65 -0.75 4.36 4.43 2c36A1 GLN 41 HB2 0.06 0.06 -0.02 -0.04 2.15 2.21 2c36A1 GLN 41 HB3 0.07 0.04 0.03 -0.04 2.02 2.11 2c36A1 GLN 41 HG2 0.06 -0.08 0.03 -0.04 2.40 2.38 2c36A1 GLN 41 HG3 0.07 0.07 -0.01 -0.04 2.39 2.47 2c36A1 GLN 41 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.97 2c36A1 GLN 41 HE22 0.07 0.03 -0.02 -0.04 7.69 7.73 2c36A1 ALA 42 H 0.07 0.10 0.13 -0.55 8.40 8.16 2c36A1 ALA 42 HA 0.09 0.05 0.29 -0.75 4.34 4.01 2c36A1 ALA 42 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 2c36A1 GLY 43 H 0.07 0.07 -0.01 -0.55 8.43 8.01 2c36A1 GLY 43 HA2 0.07 0.24 0.85 -0.51 4.01 4.67 2c36A1 GLY 43 HA3 0.07 0.01 0.20 -0.51 4.01 3.79 2c36A1 LEU 44 H 0.11 0.56 0.26 -0.55 8.37 8.75 2c36A1 LEU 44 HA 0.10 0.04 0.48 -0.75 4.35 4.22 2c36A1 LEU 44 HB2 0.27 -0.07 0.03 -0.04 1.64 1.83 2c36A1 LEU 44 HB3 0.29 0.13 -0.01 -0.04 1.64 2.02 2c36A1 LEU 44 HG 0.10 0.01 -0.09 -0.04 1.64 1.61 2c36A1 LEU 44 HD13 0.18 -0.00 -0.09 -0.04 0.93 0.97 2c36A1 LEU 44 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2c36A1 PRO 45 HA 0.07 0.08 0.47 -0.51 4.44 4.55 2c36A1 PRO 45 HB2 0.02 0.04 -0.17 -0.04 2.28 2.13 2c36A1 PRO 45 HB3 0.05 0.03 -0.00 -0.04 2.02 2.06 2c36A1 PRO 45 HG2 0.25 0.02 -0.05 -0.04 2.03 2.21 2c36A1 PRO 45 HG3 0.08 0.03 -0.05 -0.04 2.03 2.05 2c36A1 PRO 45 HD2 0.14 0.07 0.16 -0.04 3.68 4.01 2c36A1 PRO 45 HD3 0.08 0.13 0.13 -0.04 3.65 3.96 2c36A1 ASP 46 H -0.01 0.16 0.05 -0.55 8.40 8.05 2c36A1 ASP 46 HA -0.22 0.15 0.42 -0.75 4.63 4.22 2c36A1 ASP 46 HB2 0.09 0.17 -0.06 -0.04 2.71 2.86 2c36A1 ASP 46 HB3 -0.01 -0.00 0.13 -0.04 2.70 2.78 2c36A1 PRO 47 HA -0.49 0.14 0.29 -0.51 4.44 3.87 2c36A1 PRO 47 HB2 -1.05 0.02 -0.04 -0.04 2.28 1.16 2c36A1 PRO 47 HB3 -1.38 0.04 -0.08 -0.04 2.02 0.56 2c36A1 PRO 47 HG2 -1.48 0.01 -0.16 -0.04 2.03 0.36 2c36A1 PRO 47 HG3 -2.16 0.06 -0.10 -0.04 2.03 -0.21 2c36A1 PRO 47 HD2 -1.34 0.01 0.09 -0.04 3.68 2.40 2c36A1 PRO 47 HD3 -1.15 0.42 0.22 -0.04 3.65 3.10 2c36A1 PHE 48 H -0.24 0.00 -0.52 -0.55 8.34 7.04 2c36A1 PHE 48 HA -0.17 0.22 0.75 -0.75 4.62 4.67 2c36A1 PHE 48 HB2 -0.10 -0.03 -0.05 -0.04 3.15 2.93 2c36A1 PHE 48 HB3 -0.09 -0.01 0.06 -0.04 3.06 2.99 2c36A1 PHE 48 HD2 -0.14 0.01 -0.09 -0.04 7.28 7.01 2c36A1 PHE 48 HE2 -0.03 0.04 -0.19 -0.04 7.38 7.15 2c36A1 PHE 48 HZ -0.05 -0.06 -0.44 -0.04 7.32 6.73 2c36A1 GLN 49 H -0.11 0.31 -0.27 -0.55 8.47 7.86 2c36A1 GLN 49 HA -0.02 0.07 0.55 -0.75 4.36 4.20 2c36A1 GLN 49 HB2 -0.03 -0.11 0.04 -0.04 2.15 2.02 2c36A1 GLN 49 HB3 -0.08 0.08 0.04 -0.04 2.02 2.02 2c36A1 GLN 49 HG2 -0.05 0.26 -0.16 -0.04 2.40 2.41 2c36A1 GLN 49 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.29 2c36A1 GLN 49 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 2c36A1 GLN 49 HE22 -0.07 0.05 -0.12 -0.04 7.69 7.51 2c36A1 PRO 50 HA -0.08 0.08 0.53 -0.51 4.44 4.45 2c36A1 PRO 50 HB2 -0.05 -0.01 0.09 -0.04 2.28 2.27 2c36A1 PRO 50 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2c36A1 PRO 50 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.02 2c36A1 PRO 50 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2c36A1 PRO 50 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 2c36A1 PRO 50 HD3 -0.02 0.21 0.23 -0.04 3.65 4.04 2c36A1 PRO 51 HA -0.21 0.09 0.50 -0.51 4.44 4.31 2c36A1 PRO 51 HB2 -0.28 -0.02 0.15 -0.04 2.28 2.08 2c36A1 PRO 51 HB3 -0.24 0.00 -0.01 -0.04 2.02 1.74 2c36A1 PRO 51 HG2 -0.15 0.20 0.05 -0.04 2.03 2.09 2c36A1 PRO 51 HG3 -0.16 0.00 0.09 -0.04 2.03 1.92 2c36A1 PRO 51 HD2 -0.10 0.01 0.18 -0.04 3.68 3.73 2c36A1 PRO 51 HD3 -0.13 0.25 0.21 -0.04 3.65 3.93 2c36A1 SER 52 H -0.45 0.62 0.37 -0.55 8.46 8.45 2c36A1 SER 52 HA -0.13 0.13 0.55 -0.75 4.49 4.29 2c36A1 SER 52 HB2 -0.77 0.04 0.11 -0.04 3.95 3.28 2c36A1 SER 52 HB3 -0.08 -0.02 0.19 -0.04 3.93 3.98 2c36A1 LEU 53 H -0.21 0.21 -0.13 -0.55 8.37 7.69 2c36A1 LEU 53 HA -0.03 0.14 0.77 -0.75 4.35 4.47 2c36A1 LEU 53 HB2 -0.16 -0.09 -0.01 -0.04 1.64 1.34 2c36A1 LEU 53 HB3 -0.05 0.15 -0.03 -0.04 1.64 1.67 2c36A1 LEU 53 HG 0.06 0.00 0.04 -0.04 1.64 1.70 2c36A1 LEU 53 HD13 0.11 0.02 0.02 -0.04 0.93 1.05 2c36A1 LEU 53 HD23 0.27 -0.03 -0.07 -0.04 0.89 1.03 2c36A1 PRO 54 HA -0.06 0.04 0.48 -0.51 4.44 4.40 2c36A1 PRO 54 HB2 -0.03 -0.01 0.00 -0.04 2.28 2.21 2c36A1 PRO 54 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 2c36A1 PRO 54 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 2c36A1 PRO 54 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 2c36A1 PRO 54 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2c36A1 PRO 54 HD3 -0.01 0.16 0.19 -0.04 3.65 3.94 2c36A1 ILE 55 H -0.07 0.11 0.16 -0.55 8.25 7.90 2c36A1 ILE 55 HA -0.10 0.34 0.73 -0.75 4.18 4.40 2c36A1 ILE 55 HB -0.09 -0.08 0.25 -0.04 1.89 1.93 2c36A1 ILE 55 HG12 -0.14 0.02 0.08 -0.04 1.49 1.40 2c36A1 ILE 55 HG13 -0.11 -0.02 0.12 -0.04 1.21 1.16 2c36A1 ILE 55 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.62 2c36A1 ILE 55 HD13 -0.12 0.00 0.02 -0.04 0.88 0.74 2c36A1 THR 56 H -0.05 0.23 0.21 -0.55 8.28 8.12 2c36A1 THR 56 HA -0.08 0.08 0.58 -0.75 4.39 4.22 2c36A1 THR 56 HB -0.11 -0.02 0.12 -0.04 4.32 4.26 2c36A1 THR 56 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2c36A1 VAL 57 H -0.22 0.18 0.22 -0.55 8.24 7.86 2c36A1 VAL 57 HA -0.22 0.22 0.83 -0.75 4.13 4.20 2c36A1 VAL 57 HB -0.16 -0.02 0.15 -0.04 2.12 2.05 2c36A1 VAL 57 HG13 -0.41 0.00 -0.12 -0.04 0.97 0.40 2c36A1 VAL 57 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.75 2c36A1 TYR 58 H -0.25 0.73 0.41 -0.55 8.29 8.63 2c36A1 TYR 58 HA -0.03 0.32 0.93 -0.75 4.56 5.03 2c36A1 TYR 58 HB2 -0.53 0.01 0.01 -0.04 3.06 2.51 2c36A1 TYR 58 HB3 0.08 -0.05 -0.06 -0.04 2.98 2.90 2c36A1 TYR 58 HD2 -0.19 0.02 -0.37 -0.04 7.15 6.57 2c36A1 TYR 58 HE2 -0.04 -0.05 -0.10 -0.04 6.85 6.62 2c36A1 TYR 59 H 0.35 0.53 0.34 -0.55 8.29 8.96 2c36A1 TYR 59 HA 0.15 0.20 1.02 -0.75 4.56 5.18 2c36A1 TYR 59 HB2 0.07 0.06 0.10 -0.04 3.06 3.25 2c36A1 TYR 59 HB3 0.08 0.00 0.06 -0.04 2.98 3.08 2c36A1 TYR 59 HD2 0.01 0.13 -0.15 -0.04 7.15 7.11 2c36A1 TYR 59 HE2 -0.03 0.06 -0.05 -0.04 6.85 6.78 2c36A1 ALA 60 H 0.23 0.82 0.39 -0.55 8.40 9.29 2c36A1 ALA 60 HA 0.18 0.19 0.77 -0.75 4.34 4.72 2c36A1 ALA 60 HB3 0.16 -0.01 -0.13 -0.04 1.41 1.40 2c36A1 VAL 61 H 0.08 0.26 0.10 -0.55 8.24 8.13 2c36A1 VAL 61 HA 0.04 0.30 1.00 -0.75 4.13 4.71 2c36A1 VAL 61 HB -0.04 -0.04 0.13 -0.04 2.12 2.13 2c36A1 VAL 61 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.58 2c36A1 VAL 61 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 2c36A1 LEU 62 H -0.07 0.67 0.17 -0.55 8.37 8.59 2c36A1 LEU 62 HA -0.03 0.07 0.74 -0.75 4.35 4.37 2c36A1 LEU 62 HB2 -0.16 0.02 -0.02 -0.04 1.64 1.44 2c36A1 LEU 62 HB3 -0.40 -0.01 0.17 -0.04 1.64 1.37 2c36A1 LEU 62 HG 0.02 -0.08 -0.31 -0.04 1.64 1.23 2c36A1 LEU 62 HD13 0.20 0.01 -0.28 -0.04 0.93 0.82 2c36A1 LEU 62 HD23 -0.17 0.04 -0.10 -0.04 0.89 0.62 2c36A1 GLU 63 H -0.98 0.27 0.10 -0.55 8.60 7.44 2c36A1 GLU 63 HA -0.16 0.03 0.25 -0.75 4.29 3.66 2c36A1 GLU 63 HB2 -0.72 -0.00 0.07 -0.04 2.09 1.40 2c36A1 GLU 63 HB3 -0.18 -0.00 0.05 -0.04 1.99 1.81 2c36A1 GLU 63 HG2 -0.21 -0.01 -0.02 -0.04 2.34 2.06 2c36A1 GLU 63 HG3 -0.61 0.17 0.03 -0.04 2.34 1.90 2c36A1 ARG 64 H 0.06 0.18 -0.20 -0.55 8.46 7.95 2c36A1 ARG 64 HA 0.08 0.13 0.80 -0.75 4.34 4.60 2c36A1 ARG 64 HB2 0.25 -0.05 0.07 -0.04 1.90 2.12 2c36A1 ARG 64 HB3 0.14 0.15 -0.03 -0.04 1.80 2.02 2c36A1 ARG 64 HG2 0.08 0.10 -0.09 -0.04 1.67 1.72 2c36A1 ARG 64 HG3 0.13 -0.08 -0.39 -0.04 1.67 1.29 2c36A1 ARG 64 HD2 0.18 -0.00 -0.04 -0.04 3.22 3.31 2c36A1 ARG 64 HD3 0.10 -0.02 -0.08 -0.04 3.22 3.18 2c36A1 ALA 65 H 0.11 0.15 0.15 -0.55 8.40 8.27 2c36A1 ALA 65 HA 0.15 0.09 0.11 -0.75 4.34 3.94 2c36A1 ALA 65 HB3 0.11 -0.02 -0.04 -0.04 1.41 1.41 2c36A1 CYS 66 H 0.18 0.45 -0.11 -0.55 8.50 8.47 2c36A1 CYS 66 HA 0.29 0.13 0.73 -0.75 4.58 4.97 2c36A1 CYS 66 HB2 0.22 0.01 0.17 -0.04 2.97 3.32 2c36A1 CYS 66 HB3 0.47 -0.02 0.19 -0.04 2.97 3.57 2c36A1 ARG 67 H 0.25 0.31 -0.22 -0.55 8.46 8.25 2c36A1 ARG 67 HA 0.26 0.15 0.76 -0.75 4.34 4.75 2c36A1 ARG 67 HB2 0.36 0.09 0.17 -0.04 1.90 2.48 2c36A1 ARG 67 HB3 0.07 -0.05 0.26 -0.04 1.80 2.05 2c36A1 ARG 67 HG2 0.17 -0.07 -0.06 -0.04 1.67 1.67 2c36A1 ARG 67 HG3 0.19 -0.05 0.04 -0.04 1.67 1.81 2c36A1 ARG 67 HD2 0.03 0.12 0.03 -0.04 3.22 3.35 2c36A1 ARG 67 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.13 2c36A1 SER 68 H 0.11 0.17 0.26 -0.55 8.46 8.46 2c36A1 SER 68 HA 0.18 0.25 1.12 -0.75 4.49 5.29 2c36A1 SER 68 HB2 0.17 -0.00 0.04 -0.04 3.95 4.12 2c36A1 SER 68 HB3 0.09 0.12 0.09 -0.04 3.93 4.18 2c36A1 VAL 69 H -0.00 0.71 0.39 -0.55 8.24 8.78 2c36A1 VAL 69 HA 0.10 0.18 1.02 -0.75 4.13 4.68 2c36A1 VAL 69 HB 0.13 -0.02 -0.25 -0.04 2.12 1.93 2c36A1 VAL 69 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2c36A1 VAL 69 HG23 0.08 -0.00 -0.28 -0.04 0.95 0.71 2c36A1 LEU 70 H 0.04 0.73 0.28 -0.55 8.37 8.87 2c36A1 LEU 70 HA -0.12 0.21 0.87 -0.75 4.35 4.56 2c36A1 LEU 70 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.48 2c36A1 LEU 70 HB3 0.01 0.05 0.15 -0.04 1.64 1.81 2c36A1 LEU 70 HG -0.02 -0.07 -0.42 -0.04 1.64 1.09 2c36A1 LEU 70 HD13 -0.09 0.02 -0.28 -0.04 0.93 0.54 2c36A1 LEU 70 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2c36A1 LEU 71 H -0.21 0.76 0.23 -0.55 8.37 8.60 2c36A1 LEU 71 HA -0.11 0.12 0.76 -0.75 4.35 4.36 2c36A1 LEU 71 HB2 -0.63 -0.08 0.25 -0.04 1.64 1.14 2c36A1 LEU 71 HB3 -1.04 0.02 0.00 -0.04 1.64 0.58 2c36A1 LEU 71 HG -0.23 0.10 -0.06 -0.04 1.64 1.41 2c36A1 LEU 71 HD13 -0.48 0.00 -0.10 -0.04 0.93 0.31 2c36A1 LEU 71 HD23 -0.00 -0.00 -0.28 -0.04 0.89 0.57 2c36A1 ASN 72 H 0.08 0.32 0.01 -0.55 8.53 8.40 2c36A1 ASN 72 HA 0.14 0.25 0.59 -0.75 4.76 4.98 2c36A1 ASN 72 HB2 0.03 -0.08 -0.22 -0.04 2.88 2.56 2c36A1 ASN 72 HB3 0.06 0.02 -0.14 -0.04 2.79 2.69 2c36A1 ASN 72 HD21 0.07 -0.09 -0.18 -0.04 7.03 6.79 2c36A1 ASN 72 HD22 0.04 -0.01 -0.12 -0.04 7.74 7.60 2c36A1 ALA 73 H 0.11 0.36 0.09 -0.55 8.40 8.41 2c36A1 ALA 73 HA -0.17 0.08 0.46 -0.75 4.34 3.96 2c36A1 ALA 73 HB3 -0.86 0.04 -0.14 -0.04 1.41 0.41 2c36A1 PRO 74 HA 0.04 -0.01 0.45 -0.51 4.44 4.40 2c36A1 PRO 74 HB2 0.08 0.02 -0.03 -0.04 2.28 2.30 2c36A1 PRO 74 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 2c36A1 PRO 74 HG2 0.13 0.04 0.06 -0.04 2.03 2.23 2c36A1 PRO 74 HG3 0.07 0.03 0.07 -0.04 2.03 2.17 2c36A1 PRO 74 HD2 -0.07 0.13 0.18 -0.04 3.68 3.88 2c36A1 PRO 74 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2c36A1 SER 75 H 0.05 0.14 0.23 -0.55 8.46 8.33 2c36A1 SER 75 HA 0.07 0.25 0.78 -0.75 4.49 4.84 2c36A1 SER 75 HB2 0.07 0.19 0.04 -0.04 3.95 4.21 2c36A1 SER 75 HB3 0.06 -0.01 0.11 -0.04 3.93 4.05 2c36A1 GLU 76 H 0.18 0.24 0.09 -0.55 8.60 8.56 2c36A1 GLU 76 HA 0.05 0.15 0.72 -0.75 4.29 4.46 2c36A1 GLU 76 HB2 0.40 0.04 -0.02 -0.04 2.09 2.48 2c36A1 GLU 76 HB3 0.11 0.01 0.08 -0.04 1.99 2.14 2c36A1 GLU 76 HG2 0.12 -0.02 -0.07 -0.04 2.34 2.33 2c36A1 GLU 76 HG3 0.18 0.06 -0.01 -0.04 2.34 2.53 2c36A1 ALA 77 H 0.15 0.07 -0.20 -0.55 8.40 7.87 2c36A1 ALA 77 HA -0.30 0.08 0.30 -0.75 4.34 3.65 2c36A1 ALA 77 HB3 0.12 0.04 -0.01 -0.04 1.41 1.52 2c36A1 PRO 78 HA -0.08 0.07 0.50 -0.51 4.44 4.42 2c36A1 PRO 78 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 2c36A1 PRO 78 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2c36A1 PRO 78 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2c36A1 PRO 78 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2c36A1 PRO 78 HD2 0.01 0.21 -0.28 -0.04 3.68 3.58 2c36A1 PRO 78 HD3 0.02 0.08 0.02 -0.04 3.65 3.72 2c36A1 GLN 79 H -0.08 0.20 -0.41 -0.55 8.47 7.64 2c36A1 GLN 79 HA -0.07 0.05 0.46 -0.75 4.36 4.05 2c36A1 GLN 79 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.09 2c36A1 GLN 79 HB3 -0.07 0.13 0.04 -0.04 2.02 2.08 2c36A1 GLN 79 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 2c36A1 GLN 79 HG3 -0.07 0.03 -0.08 -0.04 2.39 2.23 2c36A1 GLN 79 HE21 -0.04 0.04 -0.09 -0.04 6.97 6.84 2c36A1 GLN 79 HE22 -0.05 0.03 0.01 -0.04 7.69 7.63 2c36A1 ILE 80 H -0.30 0.34 -0.19 -0.55 8.25 7.54 2c36A1 ILE 80 HA -0.33 0.05 0.47 -0.75 4.18 3.62 2c36A1 ILE 80 HB -0.65 0.14 0.12 -0.04 1.89 1.46 2c36A1 ILE 80 HG12 -0.79 0.17 -0.03 -0.04 1.49 0.80 2c36A1 ILE 80 HG13 -2.62 -0.05 -0.07 -0.04 1.21 -1.56 2c36A1 ILE 80 HG23 -0.56 -0.01 -0.12 -0.04 0.93 0.20 2c36A1 ILE 80 HD13 -0.73 -0.01 -0.04 -0.04 0.88 0.05 2c36A1 VAL 81 H -0.25 0.30 -0.19 -0.55 8.24 7.55 2c36A1 VAL 81 HA 0.00 0.05 0.50 -0.75 4.13 3.92 2c36A1 VAL 81 HB -0.16 0.06 0.14 -0.04 2.12 2.12 2c36A1 VAL 81 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.78 2c36A1 VAL 81 HG23 -0.71 -0.01 -0.04 -0.04 0.95 0.14 2c36A1 ARG 82 H -0.07 0.47 0.05 -0.55 8.46 8.36 2c36A1 ARG 82 HA 0.00 0.10 0.37 -0.75 4.34 4.05 2c36A1 ARG 82 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.87 2c36A1 ARG 82 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.71 2c36A1 ARG 82 HG2 -0.01 0.02 0.02 -0.04 1.67 1.65 2c36A1 ARG 82 HG3 -0.04 0.20 0.04 -0.04 1.67 1.83 2c36A1 ARG 82 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 2c36A1 ARG 82 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2c36A1 GLY 83 H -0.08 0.29 -0.58 -0.55 8.43 7.52 2c36A1 GLY 83 HA2 -0.05 0.11 0.59 -0.51 4.01 4.15 2c36A1 GLY 83 HA3 -0.07 -0.04 0.26 -0.51 4.01 3.65 2c36A1 ALA 84 H -0.08 0.36 -0.29 -0.55 8.40 7.85 2c36A1 ALA 84 HA -0.15 -0.03 0.54 -0.75 4.34 3.95 2c36A1 ALA 84 HB3 -0.34 0.03 0.10 -0.04 1.41 1.15 2c36A1 SER 85 H -0.14 0.04 0.20 -0.55 8.46 8.01 2c36A1 SER 85 HA -0.09 0.19 0.52 -0.75 4.49 4.37 2c36A1 SER 85 HB2 -0.06 -0.03 0.18 -0.04 3.95 4.00 2c36A1 SER 85 HB3 -0.07 0.12 0.17 -0.04 3.93 4.11 2c36A1 GLU 86 H -0.06 0.16 0.17 -0.55 8.60 8.32 2c36A1 GLU 86 HA -0.08 0.17 0.35 -0.75 4.29 3.98 2c36A1 GLU 86 HB2 -0.04 -0.02 0.17 -0.04 2.09 2.16 2c36A1 GLU 86 HB3 -0.04 0.02 -0.05 -0.04 1.99 1.89 2c36A1 GLU 86 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.29 2c36A1 GLU 86 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 2c36A1 ASP 87 H -0.06 0.04 -0.13 -0.55 8.40 7.71 2c36A1 ASP 87 HA -0.04 0.12 0.48 -0.75 4.63 4.44 2c36A1 ASP 87 HB2 -0.05 -0.06 0.07 -0.04 2.71 2.63 2c36A1 ASP 87 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 2c36A1 VAL 88 H -0.12 0.04 -0.26 -0.55 8.24 7.35 2c36A1 VAL 88 HA -0.07 0.07 0.39 -0.75 4.13 3.76 2c36A1 VAL 88 HB -0.27 0.05 0.11 -0.04 2.12 1.97 2c36A1 VAL 88 HG13 -0.25 0.03 -0.04 -0.04 0.97 0.66 2c36A1 VAL 88 HG23 -0.07 -0.02 0.05 -0.04 0.95 0.86 2c36A1 ARG 89 H -0.24 0.37 -0.28 -0.55 8.46 7.75 2c36A1 ARG 89 HA -0.49 0.06 0.25 -0.75 4.34 3.40 2c36A1 ARG 89 HB2 -0.10 0.05 -0.02 -0.04 1.90 1.80 2c36A1 ARG 89 HB3 -0.04 -0.07 -0.01 -0.04 1.80 1.64 2c36A1 ARG 89 HG2 -0.47 -0.02 -0.08 -0.04 1.67 1.05 2c36A1 ARG 89 HG3 -0.26 0.32 -0.23 -0.04 1.67 1.45 2c36A1 ARG 89 HD2 -0.08 -0.09 -0.17 -0.04 3.22 2.84 2c36A1 ARG 89 HD3 -0.03 -0.08 -0.10 -0.04 3.22 2.98 2c36A1 LYS 90 H -0.04 0.28 -0.52 -0.55 8.42 7.58 2c36A1 LYS 90 HA 0.03 0.01 0.50 -0.75 4.32 4.11 2c36A1 LYS 90 HB2 0.00 0.16 0.11 -0.04 1.87 2.10 2c36A1 LYS 90 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2c36A1 LYS 90 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 2c36A1 LYS 90 HG3 -0.02 0.18 0.08 -0.04 1.46 1.66 2c36A1 LYS 90 HD2 -0.01 0.00 0.10 -0.04 1.69 1.74 2c36A1 LYS 90 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 2c36A1 LYS 90 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2c36A1 LYS 90 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2c36A1 GLN 91 H 0.06 0.40 -0.32 -0.55 8.47 8.06 2c36A1 GLN 91 HA 0.08 0.13 0.75 -0.75 4.36 4.56 2c36A1 GLN 91 HB2 0.06 -0.08 -0.01 -0.04 2.15 2.08 2c36A1 GLN 91 HB3 0.09 0.06 0.18 -0.04 2.02 2.31 2c36A1 GLN 91 HG2 0.08 -0.11 0.00 -0.04 2.40 2.33 2c36A1 GLN 91 HG3 0.13 0.11 -0.17 -0.04 2.39 2.41 2c36A1 GLN 91 HE21 0.06 -0.11 0.01 -0.04 6.97 6.89 2c36A1 GLN 91 HE22 0.08 0.39 -0.06 -0.04 7.69 8.06 2c36A1 PRO 92 HA 0.12 0.13 0.44 -0.51 4.44 4.62 2c36A1 PRO 92 HB2 0.01 -0.13 -0.01 -0.04 2.28 2.11 2c36A1 PRO 92 HB3 -0.04 0.06 -0.35 -0.04 2.02 1.65 2c36A1 PRO 92 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 2c36A1 PRO 92 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 2c36A1 PRO 92 HD2 0.07 0.01 0.23 -0.04 3.68 3.94 2c36A1 PRO 92 HD3 0.08 0.42 0.20 -0.04 3.65 4.30 2c36A1 TYR 93 H -0.21 0.37 0.22 -0.55 8.29 8.12 2c36A1 TYR 93 HA 0.03 0.14 0.58 -0.75 4.56 4.56 2c36A1 TYR 93 HB2 -0.06 -0.03 0.07 -0.04 3.06 3.00 2c36A1 TYR 93 HB3 -0.21 0.09 0.03 -0.04 2.98 2.84 2c36A1 TYR 93 HD2 -0.65 0.12 -0.29 -0.04 7.15 6.29 2c36A1 TYR 93 HE2 -0.29 0.08 -0.31 -0.04 6.85 6.29 2c36A1 ASN 94 H 0.16 0.10 0.24 -0.55 8.53 8.49 2c36A1 ASN 94 HA 0.02 0.25 1.02 -0.75 4.76 5.30 2c36A1 ASN 94 HB2 0.12 -0.11 0.19 -0.04 2.88 3.04 2c36A1 ASN 94 HB3 0.10 0.10 0.10 -0.04 2.79 3.05 2c36A1 ASN 94 HD21 0.08 0.01 0.02 -0.04 7.03 7.10 2c36A1 ASN 94 HD22 0.09 -0.01 0.04 -0.04 7.74 7.82 2c36A1 LEU 95 H 0.13 0.53 0.31 -0.55 8.37 8.79 2c36A1 LEU 95 HA 0.19 0.43 1.07 -0.75 4.35 5.28 2c36A1 LEU 95 HB2 0.29 -0.02 -0.08 -0.04 1.64 1.79 2c36A1 LEU 95 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 2c36A1 LEU 95 HG 0.08 0.03 -0.33 -0.04 1.64 1.38 2c36A1 LEU 95 HD13 0.08 0.03 -0.06 -0.04 0.93 0.94 2c36A1 LEU 95 HD23 -0.52 -0.02 -0.15 -0.04 0.89 0.16 2c36A1 THR 96 H 0.15 0.56 0.37 -0.55 8.28 8.81 2c36A1 THR 96 HA 0.16 0.32 0.93 -0.75 4.39 5.05 2c36A1 THR 96 HB 0.08 -0.06 0.17 -0.04 4.32 4.48 2c36A1 THR 96 HG23 0.04 0.00 -0.07 -0.04 1.22 1.15 2c36A1 ILE 97 H 0.16 0.68 0.36 -0.55 8.25 8.91 2c36A1 ILE 97 HA 0.01 0.28 0.95 -0.75 4.18 4.66 2c36A1 ILE 97 HB 0.19 -0.06 0.22 -0.04 1.89 2.19 2c36A1 ILE 97 HG12 0.07 -0.01 0.05 -0.04 1.49 1.55 2c36A1 ILE 97 HG13 0.12 -0.12 -0.30 -0.04 1.21 0.86 2c36A1 ILE 97 HG23 0.14 0.06 -0.05 -0.04 0.93 1.04 2c36A1 ILE 97 HD13 0.09 0.07 -0.04 -0.04 0.88 0.95 2c36A1 ALA 98 H -0.15 0.61 0.32 -0.55 8.40 8.64 2c36A1 ALA 98 HA -0.17 0.30 1.18 -0.75 4.34 4.91 2c36A1 ALA 98 HB3 -0.22 -0.01 0.02 -0.04 1.41 1.16 2c36A1 TRP 99 H -0.16 0.67 0.46 -0.55 7.97 8.39 2c36A1 TRP 99 HA -0.17 0.39 1.18 -0.75 4.62 5.27 2c36A1 TRP 99 HB2 -0.50 -0.13 0.18 -0.04 3.23 2.74 2c36A1 TRP 99 HB3 -0.56 0.04 0.02 -0.04 3.23 2.69 2c36A1 TRP 99 HD1 -0.16 0.00 -0.23 -0.04 7.22 6.79 2c36A1 TRP 99 HE1 0.00 0.04 -0.28 -0.04 10.20 9.92 2c36A1 TRP 99 HE3 -0.31 0.03 -0.13 -0.04 7.59 7.14 2c36A1 TRP 99 HZ2 -0.06 0.12 -0.36 -0.04 7.44 7.10 2c36A1 TRP 99 HZ3 -0.61 -0.03 -0.15 -0.04 7.13 6.30 2c36A1 TRP 99 HH2 -0.72 0.06 -0.07 -0.04 7.19 6.42 2c36A1 PHE 100 H 0.20 0.59 0.39 -0.55 8.34 8.97 2c36A1 PHE 100 HA -0.02 0.28 1.04 -0.75 4.62 5.17 2c36A1 PHE 100 HB2 -0.14 -0.08 0.00 -0.04 3.15 2.90 2c36A1 PHE 100 HB3 -0.07 0.02 -0.16 -0.04 3.06 2.81 2c36A1 PHE 100 HD2 -0.09 0.05 -0.33 -0.04 7.28 6.87 2c36A1 PHE 100 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.12 2c36A1 PHE 100 HZ -0.11 0.12 -0.10 -0.04 7.32 7.19 2c36A1 ARG 101 H 0.08 0.59 0.28 -0.55 8.46 8.85 2c36A1 ARG 101 HA -0.39 0.21 0.96 -0.75 4.34 4.36 2c36A1 ARG 101 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.81 2c36A1 ARG 101 HB3 0.05 -0.04 0.14 -0.04 1.80 1.91 2c36A1 ARG 101 HG2 0.04 -0.05 -0.08 -0.04 1.67 1.54 2c36A1 ARG 101 HG3 -0.10 0.07 -0.26 -0.04 1.67 1.35 2c36A1 ARG 101 HD2 -0.81 0.12 0.06 -0.04 3.22 2.55 2c36A1 ARG 101 HD3 -0.35 -0.04 -0.05 -0.04 3.22 2.74 2c36A1 MET 102 H -0.17 0.65 0.28 -0.55 8.47 8.68 2c36A1 MET 102 HA 0.00 0.11 0.83 -0.75 4.52 4.71 2c36A1 MET 102 HB2 -0.05 -0.04 0.07 -0.04 2.15 2.08 2c36A1 MET 102 HB3 -0.02 0.07 0.09 -0.04 2.03 2.13 2c36A1 MET 102 HG2 -0.06 0.02 -0.24 -0.04 2.63 2.30 2c36A1 MET 102 HG3 -0.09 -0.02 -0.15 -0.04 2.56 2.26 2c36A1 MET 102 HE3 -0.39 0.03 -0.14 -0.04 2.10 1.57 2c36A1 GLY 103 H 0.06 0.48 0.14 -0.55 8.43 8.56 2c36A1 GLY 103 HA2 0.00 0.19 0.61 -0.51 4.01 4.30 2c36A1 GLY 103 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 2c36A1 GLY 104 H 0.02 0.17 0.06 -0.55 8.43 8.13 2c36A1 GLY 104 HA2 0.02 0.06 0.56 -0.51 4.01 4.15 2c36A1 GLY 104 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2c36A1 ASN 105 H 0.05 0.24 0.23 -0.55 8.53 8.51 2c36A1 ASN 105 HA 0.03 0.03 0.31 -0.75 4.76 4.38 2c36A1 ASN 105 HB2 -0.03 -0.05 -0.08 -0.04 2.88 2.69 2c36A1 ASN 105 HB3 -0.05 0.13 0.02 -0.04 2.79 2.86 2c36A1 ASN 105 HD21 -0.16 -0.06 0.08 -0.04 7.03 6.84 2c36A1 ASN 105 HD22 -0.10 0.03 0.09 -0.04 7.74 7.71 2c36A1 CYS 106 H 0.18 0.28 -0.29 -0.55 8.50 8.13 2c36A1 CYS 106 HA 0.22 0.16 0.45 -0.75 4.58 4.66 2c36A1 CYS 106 HB2 0.13 -0.02 -0.60 -0.04 2.97 2.44 2c36A1 CYS 106 HB3 0.05 0.11 -0.47 -0.04 2.97 2.62 2c36A1 ALA 107 H 0.37 0.67 0.22 -0.55 8.40 9.10 2c36A1 ALA 107 HA 0.13 0.19 0.90 -0.75 4.34 4.81 2c36A1 ALA 107 HB3 -0.11 0.00 -0.18 -0.04 1.41 1.07 2c36A1 ILE 108 H 0.17 0.74 0.26 -0.55 8.25 8.87 2c36A1 ILE 108 HA 0.24 0.36 0.84 -0.75 4.18 4.87 2c36A1 ILE 108 HB 0.15 -0.10 0.19 -0.04 1.89 2.09 2c36A1 ILE 108 HG12 0.10 0.02 -0.51 -0.04 1.49 1.05 2c36A1 ILE 108 HG13 0.11 -0.16 -0.18 -0.04 1.21 0.94 2c36A1 ILE 108 HG23 0.26 0.03 -0.22 -0.04 0.93 0.97 2c36A1 ILE 108 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 2c36A1 PRO 109 HA -0.30 0.12 0.66 -0.51 4.44 4.41 2c36A1 PRO 109 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2c36A1 PRO 109 HB3 -0.12 0.01 -0.01 -0.04 2.02 1.85 2c36A1 PRO 109 HG2 0.18 -0.00 0.02 -0.04 2.03 2.19 2c36A1 PRO 109 HG3 0.47 0.03 -0.01 -0.04 2.03 2.47 2c36A1 PRO 109 HD2 0.20 0.13 0.25 -0.04 3.68 4.22 2c36A1 PRO 109 HD3 0.34 0.30 0.32 -0.04 3.65 4.56 2c36A1 ILE 110 H -0.24 0.65 0.43 -0.55 8.25 8.54 2c36A1 ILE 110 HA 0.11 0.20 0.85 -0.75 4.18 4.58 2c36A1 ILE 110 HB -0.30 -0.05 0.06 -0.04 1.89 1.55 2c36A1 ILE 110 HG12 -0.12 0.03 -0.07 -0.04 1.49 1.29 2c36A1 ILE 110 HG13 -0.06 0.04 -0.09 -0.04 1.21 1.05 2c36A1 ILE 110 HG23 -0.14 0.00 -0.16 -0.04 0.93 0.59 2c36A1 ILE 110 HD13 -0.48 -0.01 -0.23 -0.04 0.88 0.12 2c36A1 THR 111 H -0.32 0.22 0.32 -0.55 8.28 7.95 2c36A1 THR 111 HA -0.62 0.40 0.48 -0.75 4.39 3.90 2c36A1 THR 111 HB -2.08 -0.00 0.01 -0.04 4.32 2.21 2c36A1 THR 111 HG23 -0.32 -0.03 -0.09 -0.04 1.22 0.74 2c36A1 VAL 112 H -0.37 0.53 0.27 -0.55 8.24 8.12 2c36A1 VAL 112 HA -0.16 0.27 1.06 -0.75 4.13 4.54 2c36A1 VAL 112 HB -0.14 -0.03 0.09 -0.04 2.12 1.99 2c36A1 VAL 112 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.67 2c36A1 VAL 112 HG23 -0.21 -0.02 -0.19 -0.04 0.95 0.48 2c36A1 MET 113 H -0.03 0.85 0.41 -0.55 8.47 9.14 2c36A1 MET 113 HA -0.16 0.15 0.92 -0.75 4.52 4.67 2c36A1 MET 113 HB2 0.14 -0.03 0.20 -0.04 2.15 2.42 2c36A1 MET 113 HB3 -0.17 0.06 0.07 -0.04 2.03 1.94 2c36A1 MET 113 HG2 -0.06 0.04 0.00 -0.04 2.63 2.57 2c36A1 MET 113 HG3 -0.05 -0.05 -0.21 -0.04 2.56 2.20 2c36A1 MET 113 HE3 0.21 -0.01 0.00 -0.04 2.10 2.26 2c36A1 GLU 114 H -0.28 0.20 0.21 -0.55 8.60 8.19 2c36A1 GLU 114 HA 0.05 0.35 1.16 -0.75 4.29 5.10 2c36A1 GLU 114 HB2 -0.10 -0.04 0.10 -0.04 2.09 2.00 2c36A1 GLU 114 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 2c36A1 GLU 114 HG2 0.03 0.07 0.08 -0.04 2.34 2.48 2c36A1 GLU 114 HG3 -0.02 -0.00 -0.28 -0.04 2.34 1.99 2c36A1 TYR 115 H 0.16 0.60 0.45 -0.55 8.29 8.95 2c36A1 TYR 115 HA -0.05 0.28 1.04 -0.75 4.56 5.07 2c36A1 TYR 115 HB2 -0.06 -0.15 0.05 -0.04 3.06 2.86 2c36A1 TYR 115 HB3 -0.09 0.05 0.06 -0.04 2.98 2.96 2c36A1 TYR 115 HD2 -0.01 0.09 -0.17 -0.04 7.15 7.02 2c36A1 TYR 115 HE2 0.01 0.04 -0.11 -0.04 6.85 6.76 2c36A1 THR 116 H 0.00 0.76 0.37 -0.55 8.28 8.86 2c36A1 THR 116 HA -0.04 0.16 0.67 -0.75 4.39 4.42 2c36A1 THR 116 HB 0.02 0.01 -0.15 -0.04 4.32 4.16 2c36A1 THR 116 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 2c36A1 GLU 117 H -0.03 0.15 0.06 -0.55 8.60 8.25 2c36A1 GLU 117 HA -0.03 0.05 0.27 -0.75 4.29 3.82 2c36A1 GLU 117 HB2 -0.03 0.12 0.00 -0.04 2.09 2.14 2c36A1 GLU 117 HB3 -0.03 -0.00 0.29 -0.04 1.99 2.21 2c36A1 GLU 117 HG2 0.02 0.02 0.06 -0.04 2.34 2.41 2c36A1 GLU 117 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 2c36A1 CYS 118 H -0.32 0.39 -0.16 -0.55 8.50 7.86 2c36A1 CYS 118 HA -0.27 0.12 0.45 -0.75 4.58 4.12 2c36A1 CYS 118 HB2 -1.87 -0.03 -0.01 -0.04 2.97 1.01 2c36A1 CYS 118 HB3 -1.10 0.03 -0.17 -0.04 2.97 1.69 2c36A1 SER 119 H -0.13 0.23 0.18 -0.55 8.46 8.20 2c36A1 SER 119 HA 0.02 0.13 0.57 -0.75 4.49 4.46 2c36A1 SER 119 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 2c36A1 SER 119 HB3 -0.01 0.08 0.18 -0.04 3.93 4.14 2c36A1 TYR 120 H 0.27 0.25 0.16 -0.55 8.29 8.41 2c36A1 TYR 120 HA 0.15 0.10 0.49 -0.75 4.56 4.56 2c36A1 TYR 120 HB2 0.04 0.01 0.09 -0.04 3.06 3.17 2c36A1 TYR 120 HB3 0.01 0.09 0.09 -0.04 2.98 3.12 2c36A1 TYR 120 HD2 -0.00 0.13 0.05 -0.04 7.15 7.29 2c36A1 TYR 120 HE2 -0.06 0.24 -0.03 -0.04 6.85 6.95 2c36A1 ASN 121 H 0.10 -0.06 -0.49 -0.55 8.53 7.55 2c36A1 ASN 121 HA 0.06 0.22 0.77 -0.75 4.76 5.05 2c36A1 ASN 121 HB2 0.05 -0.05 -0.00 -0.04 2.88 2.84 2c36A1 ASN 121 HB3 0.03 -0.01 0.04 -0.04 2.79 2.82 2c36A1 ASN 121 HD21 0.04 0.00 -0.06 -0.04 7.03 6.97 2c36A1 ASN 121 HD22 0.06 -0.02 -0.04 -0.04 7.74 7.70 2c36A1 LYS 122 H 0.05 0.33 -0.20 -0.55 8.42 8.04 2c36A1 LYS 122 HA 0.02 0.14 0.84 -0.75 4.32 4.56 2c36A1 LYS 122 HB2 -0.00 0.11 0.10 -0.04 1.87 2.04 2c36A1 LYS 122 HB3 0.00 -0.06 0.19 -0.04 1.79 1.87 2c36A1 LYS 122 HG2 0.01 0.04 -0.26 -0.04 1.46 1.21 2c36A1 LYS 122 HG3 0.01 -0.11 -0.05 -0.04 1.46 1.27 2c36A1 LYS 122 HD2 -0.01 0.22 0.07 -0.04 1.69 1.93 2c36A1 LYS 122 HD3 0.00 -0.04 0.03 -0.04 1.68 1.62 2c36A1 LYS 122 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 2c36A1 LYS 122 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 2c36A1 SER 123 H 0.01 0.08 0.08 -0.55 8.46 8.09 2c36A1 SER 123 HA 0.00 0.04 0.48 -0.75 4.49 4.25 2c36A1 SER 123 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.90 2c36A1 SER 123 HB3 -0.00 0.10 -0.08 -0.04 3.93 3.90 2c36A1 LEU 124 H -0.01 0.08 0.10 -0.55 8.37 7.98 2c36A1 LEU 124 HA 0.04 0.04 0.33 -0.75 4.35 4.01 2c36A1 LEU 124 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 2c36A1 LEU 124 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 2c36A1 LEU 124 HG -0.08 0.06 -0.25 -0.04 1.64 1.32 2c36A1 LEU 124 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 2c36A1 LEU 124 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2c36A1 GLY 125 H -0.04 0.13 0.08 -0.55 8.43 8.06 2c36A1 GLY 125 HA2 -0.51 -0.03 0.23 -0.51 4.01 3.19 2c36A1 GLY 125 HA3 -0.48 0.11 0.30 -0.51 4.01 3.43 2c36A1 ALA 126 H -0.05 0.53 -0.41 -0.55 8.40 7.92 2c36A1 ALA 126 HA 0.01 0.13 0.63 -0.75 4.34 4.36 2c36A1 ALA 126 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 2c36A1 CYS 127 H 0.05 0.39 -0.24 -0.55 8.50 8.15 2c36A1 CYS 127 HA -0.06 0.14 0.62 -0.75 4.58 4.52 2c36A1 CYS 127 HB2 0.11 0.04 -0.09 -0.04 2.97 2.99 2c36A1 CYS 127 HB3 -0.06 0.21 -0.07 -0.04 2.97 3.02 2c36A1 PRO 128 HA -0.02 0.27 0.71 -0.51 4.44 4.89 2c36A1 PRO 128 HB2 -0.03 -0.05 0.01 -0.04 2.28 2.18 2c36A1 PRO 128 HB3 -0.02 0.09 0.21 -0.04 2.02 2.27 2c36A1 PRO 128 HG2 -0.03 0.02 0.20 -0.04 2.03 2.17 2c36A1 PRO 128 HG3 -0.02 -0.02 0.18 -0.04 2.03 2.13 2c36A1 PRO 128 HD2 -0.05 0.27 0.23 -0.04 3.68 4.08 2c36A1 PRO 128 HD3 -0.06 0.04 0.31 -0.04 3.65 3.90 2c36A1 ILE 129 H -0.03 0.27 -0.06 -0.55 8.25 7.88 2c36A1 ILE 129 HA -0.06 0.31 0.99 -0.75 4.18 4.67 2c36A1 ILE 129 HB -0.06 -0.04 0.06 -0.04 1.89 1.81 2c36A1 ILE 129 HG12 -0.06 0.04 -0.08 -0.04 1.49 1.35 2c36A1 ILE 129 HG13 -0.04 -0.04 -0.48 -0.04 1.21 0.60 2c36A1 ILE 129 HG23 -0.11 -0.02 -0.23 -0.04 0.93 0.54 2c36A1 ILE 129 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.70 2c36A1 ARG 130 H -0.09 0.63 0.31 -0.55 8.46 8.75 2c36A1 ARG 130 HA -0.20 0.14 1.03 -0.75 4.34 4.57 2c36A1 ARG 130 HB2 -0.14 -0.02 -0.04 -0.04 1.90 1.67 2c36A1 ARG 130 HB3 -0.38 0.07 0.15 -0.04 1.80 1.60 2c36A1 ARG 130 HG2 0.09 -0.05 -0.23 -0.04 1.67 1.44 2c36A1 ARG 130 HG3 -0.02 -0.01 -0.35 -0.04 1.67 1.25 2c36A1 ARG 130 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 2c36A1 ARG 130 HD3 0.16 -0.00 0.01 -0.04 3.22 3.35 2c36A1 THR 131 H -0.28 0.39 0.24 -0.55 8.28 8.08 2c36A1 THR 131 HA -0.17 0.24 0.81 -0.75 4.39 4.51 2c36A1 THR 131 HB -0.17 0.23 0.09 -0.04 4.32 4.43 2c36A1 THR 131 HG23 -0.12 -0.04 -0.21 -0.04 1.22 0.81 2c36A1 GLN 132 H -0.23 0.28 0.22 -0.55 8.47 8.19 2c36A1 GLN 132 HA -0.12 0.06 0.61 -0.75 4.36 4.16 2c36A1 GLN 132 HB2 -0.18 -0.07 0.07 -0.04 2.15 1.93 2c36A1 GLN 132 HB3 -0.13 0.38 0.09 -0.04 2.02 2.33 2c36A1 GLN 132 HG2 -0.27 0.01 -0.01 -0.04 2.40 2.08 2c36A1 GLN 132 HG3 -0.25 -0.10 0.01 -0.04 2.39 2.01 2c36A1 GLN 132 HE21 -2.11 0.01 -0.24 -0.04 6.97 4.59 2c36A1 GLN 132 HE22 -0.66 -0.08 -0.14 -0.04 7.69 6.77 2c36A1 PRO 133 HA -0.09 0.08 0.62 -0.51 4.44 4.54 2c36A1 PRO 133 HB2 0.36 -0.02 0.00 -0.04 2.28 2.58 2c36A1 PRO 133 HB3 0.14 -0.02 0.03 -0.04 2.02 2.12 2c36A1 PRO 133 HG2 0.15 0.03 0.09 -0.04 2.03 2.26 2c36A1 PRO 133 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 2c36A1 PRO 133 HD2 0.04 0.26 -0.05 -0.04 3.68 3.88 2c36A1 PRO 133 HD3 -0.03 0.12 0.21 -0.04 3.65 3.91 2c36A1 ARG 134 H -0.16 0.52 0.39 -0.55 8.46 8.65 2c36A1 ARG 134 HA 0.01 0.35 0.73 -0.75 4.34 4.67 2c36A1 ARG 134 HB2 -0.14 -0.04 0.20 -0.04 1.90 1.87 2c36A1 ARG 134 HB3 -0.08 -0.04 -0.11 -0.04 1.80 1.53 2c36A1 ARG 134 HG2 -0.11 0.16 -0.02 -0.04 1.67 1.66 2c36A1 ARG 134 HG3 -0.11 -0.12 -0.00 -0.04 1.67 1.40 2c36A1 ARG 134 HD2 -0.05 0.03 -0.24 -0.04 3.22 2.92 2c36A1 ARG 134 HD3 -0.03 0.04 -0.55 -0.04 3.22 2.64 2c36A1 TRP 135 H 0.15 0.55 0.27 -0.55 7.97 8.39 2c36A1 TRP 135 HA -0.01 0.37 1.06 -0.75 4.62 5.28 2c36A1 TRP 135 HB2 -0.03 0.03 0.04 -0.04 3.23 3.22 2c36A1 TRP 135 HB3 -0.01 -0.15 -0.03 -0.04 3.23 3.00 2c36A1 TRP 135 HD1 -0.03 0.14 -0.38 -0.04 7.22 6.90 2c36A1 TRP 135 HE1 0.00 -0.02 -0.13 -0.04 10.20 10.01 2c36A1 TRP 135 HE3 0.08 -0.04 -0.07 -0.04 7.59 7.51 2c36A1 TRP 135 HZ2 -0.07 -0.12 -0.13 -0.04 7.44 7.08 2c36A1 TRP 135 HZ3 0.12 -0.02 -0.27 -0.04 7.13 6.91 2c36A1 TRP 135 HH2 -0.40 -0.05 -0.39 -0.04 7.19 6.31 2c36A1 ASN 136 H 0.17 0.74 0.35 -0.55 8.53 9.26 2c36A1 ASN 136 HA -0.15 0.06 0.47 -0.75 4.76 4.38 2c36A1 ASN 136 HB2 -0.08 0.06 0.03 -0.04 2.88 2.85 2c36A1 ASN 136 HB3 -0.52 0.01 0.06 -0.04 2.79 2.29 2c36A1 ASN 136 HD21 -0.09 0.28 -0.12 -0.04 7.03 7.05 2c36A1 ASN 136 HD22 -0.04 -0.03 -0.08 -0.04 7.74 7.54 2c36A1 TYR 137 H -0.18 0.20 0.08 -0.55 8.29 7.85 2c36A1 TYR 137 HA 0.14 0.04 0.39 -0.75 4.56 4.37 2c36A1 TYR 137 HB2 0.39 0.16 -0.18 -0.04 3.06 3.40 2c36A1 TYR 137 HB3 0.13 -0.05 -0.06 -0.04 2.98 2.95 2c36A1 TYR 137 HD2 0.16 0.05 -0.07 -0.04 7.15 7.25 2c36A1 TYR 137 HE2 0.09 0.04 0.06 -0.04 6.85 7.00 2c36A1 TYR 138 H 0.53 0.43 -0.21 -0.55 8.29 8.49 2c36A1 TYR 138 HA -0.10 0.22 0.65 -0.75 4.56 4.58 2c36A1 TYR 138 HB2 0.51 0.11 0.05 -0.04 3.06 3.68 2c36A1 TYR 138 HB3 0.11 -0.04 -0.01 -0.04 2.98 3.00 2c36A1 TYR 138 HD2 0.28 0.06 -0.02 -0.04 7.15 7.42 2c36A1 TYR 138 HE2 0.36 0.01 -0.10 -0.04 6.85 7.08 2c36A1 ASP 139 H 0.06 0.07 -0.20 -0.55 8.40 7.78 2c36A1 ASP 139 HA -1.18 0.15 0.09 -0.75 4.63 2.94 2c36A1 ASP 139 HB2 -0.65 0.05 0.01 -0.04 2.71 2.08 2c36A1 ASP 139 HB3 -0.59 0.01 -0.01 -0.04 2.70 2.07 2c36A1 SER 140 H -0.10 0.09 -0.37 -0.55 8.46 7.54 2c36A1 SER 140 HA -0.08 0.14 0.50 -0.75 4.49 4.29 2c36A1 SER 140 HB2 0.14 0.04 -0.00 -0.04 3.95 4.09 2c36A1 SER 140 HB3 0.06 0.01 0.07 -0.04 3.93 4.04 2c36A1 PHE 141 H -0.45 0.27 -0.13 -0.55 8.34 7.48 2c36A1 PHE 141 HA -0.11 0.44 0.80 -0.75 4.62 5.00 2c36A1 PHE 141 HB2 -0.12 0.13 0.25 -0.04 3.15 3.37 2c36A1 PHE 141 HB3 -0.12 -0.02 -0.08 -0.04 3.06 2.80 2c36A1 PHE 141 HD2 -0.04 -0.12 -0.11 -0.04 7.28 6.96 2c36A1 PHE 141 HE2 0.01 0.06 -0.00 -0.04 7.38 7.41 2c36A1 PHE 141 HZ -0.48 -0.03 -0.05 -0.04 7.32 6.71 2c36A1 SER 142 H -0.52 0.19 0.08 -0.55 8.46 7.65 2c36A1 SER 142 HA -0.40 0.30 1.12 -0.75 4.49 4.76 2c36A1 SER 142 HB2 -0.27 -0.08 -0.13 -0.04 3.95 3.43 2c36A1 SER 142 HB3 -0.83 -0.01 0.06 -0.04 3.93 3.12 2c36A1 ALA 143 H -0.53 0.57 0.35 -0.55 8.40 8.24 2c36A1 ALA 143 HA -0.01 0.07 0.50 -0.75 4.34 4.14 2c36A1 ALA 143 HB3 -0.08 0.05 -0.20 -0.04 1.41 1.13 2c36A1 VAL 144 H 0.12 0.14 0.12 -0.55 8.24 8.07 2c36A1 VAL 144 HA -0.16 0.24 1.04 -0.75 4.13 4.50 2c36A1 VAL 144 HB 0.09 -0.01 0.08 -0.04 2.12 2.23 2c36A1 VAL 144 HG13 0.07 0.01 -0.06 -0.04 0.97 0.94 2c36A1 VAL 144 HG23 0.13 0.01 -0.02 -0.04 0.95 1.02 2c36A1 SER 145 H -0.02 0.35 0.05 -0.55 8.46 8.29 2c36A1 SER 145 HA -0.01 0.19 0.45 -0.75 4.49 4.36 2c36A1 SER 145 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 2c36A1 SER 145 HB3 -0.03 0.10 -0.07 -0.04 3.93 3.89 2c36A1 GLU 146 H 0.02 0.16 0.10 -0.55 8.60 8.33 2c36A1 GLU 146 HA 0.04 0.15 0.26 -0.75 4.29 3.99 2c36A1 GLU 146 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 2c36A1 GLU 146 HB3 0.03 0.06 0.02 -0.04 1.99 2.05 2c36A1 GLU 146 HG2 0.03 0.06 0.01 -0.04 2.34 2.39 2c36A1 GLU 146 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2c36A1 ASP 147 H 0.04 0.01 -0.19 -0.55 8.40 7.71 2c36A1 ASP 147 HA 0.03 0.22 0.60 -0.75 4.63 4.73 2c36A1 ASP 147 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 2c36A1 ASP 147 HB3 0.03 -0.00 0.04 -0.04 2.70 2.72 2c36A1 ASN 148 H 0.07 0.41 -0.64 -0.55 8.53 7.82 2c36A1 ASN 148 HA 0.11 0.13 0.21 -0.75 4.76 4.46 2c36A1 ASN 148 HB2 0.05 0.18 -0.08 -0.04 2.88 2.99 2c36A1 ASN 148 HB3 0.11 -0.04 0.10 -0.04 2.79 2.92 2c36A1 ASN 148 HD21 0.11 -0.03 -0.03 -0.04 7.03 7.04 2c36A1 ASN 148 HD22 0.14 -0.04 -0.00 -0.04 7.74 7.80 2c36A1 LEU 149 H 0.11 -0.12 -0.43 -0.55 8.37 7.39 2c36A1 LEU 149 HA 0.21 0.24 0.67 -0.75 4.35 4.72 2c36A1 LEU 149 HB2 0.09 -0.04 -0.14 -0.04 1.64 1.51 2c36A1 LEU 149 HB3 0.12 0.02 -0.01 -0.04 1.64 1.73 2c36A1 LEU 149 HG 0.08 -0.04 -0.02 -0.04 1.64 1.62 2c36A1 LEU 149 HD13 0.07 0.02 -0.15 -0.04 0.93 0.83 2c36A1 LEU 149 HD23 0.04 0.05 -0.03 -0.04 0.89 0.92 2c36A1 GLY 150 H 0.14 -0.10 -0.01 -0.55 8.43 7.90 2c36A1 GLY 150 HA2 0.21 0.45 1.03 -0.51 4.01 5.19 2c36A1 GLY 150 HA3 0.03 -0.09 0.24 -0.51 4.01 3.68 2c36A1 PHE 151 H -0.43 0.64 0.25 -0.55 8.34 8.25 2c36A1 PHE 151 HA -0.64 0.20 0.89 -0.75 4.62 4.32 2c36A1 PHE 151 HB2 -3.36 0.01 -0.04 -0.04 3.15 -0.28 2c36A1 PHE 151 HB3 -1.42 -0.05 0.14 -0.04 3.06 1.68 2c36A1 PHE 151 HD2 -0.93 -0.03 -0.17 -0.04 7.28 6.11 2c36A1 PHE 151 HE2 -0.34 -0.00 -0.17 -0.04 7.38 6.83 2c36A1 PHE 151 HZ -0.07 -0.01 -0.14 -0.04 7.32 7.05 2c36A1 LEU 152 H -0.66 0.79 0.26 -0.55 8.37 8.22 2c36A1 LEU 152 HA -0.28 0.22 0.96 -0.75 4.35 4.49 2c36A1 LEU 152 HB2 -0.20 -0.15 -0.21 -0.04 1.64 1.03 2c36A1 LEU 152 HB3 -0.30 0.03 -0.05 -0.04 1.64 1.28 2c36A1 LEU 152 HG -0.60 0.08 -0.32 -0.04 1.64 0.77 2c36A1 LEU 152 HD13 -0.11 0.02 -0.19 -0.04 0.93 0.61 2c36A1 LEU 152 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 2c36A1 MET 153 H -0.23 0.63 0.38 -0.55 8.47 8.70 2c36A1 MET 153 HA -0.23 0.32 1.01 -0.75 4.52 4.86 2c36A1 MET 153 HB2 0.06 -0.06 0.06 -0.04 2.15 2.16 2c36A1 MET 153 HB3 0.29 0.05 -0.05 -0.04 2.03 2.28 2c36A1 MET 153 HG2 0.11 0.05 -0.14 -0.04 2.63 2.61 2c36A1 MET 153 HG3 0.01 -0.07 -0.33 -0.04 2.56 2.13 2c36A1 MET 153 HE3 -0.18 -0.00 -0.16 -0.04 2.10 1.71 2c36A1 HIS 154 H 0.13 0.61 0.23 -0.55 8.41 8.84 2c36A1 HIS 154 HA 0.08 -0.00 0.83 -0.75 4.63 4.78 2c36A1 HIS 154 HB2 -0.21 0.19 0.17 -0.04 3.26 3.37 2c36A1 HIS 154 HB3 -0.55 -0.04 -0.04 -0.04 3.20 2.53 2c36A1 HIS 154 HD2 -0.07 0.13 -0.40 -0.04 6.97 6.57 2c36A1 HIS 154 HE1 0.08 -0.05 -0.16 -0.04 7.75 7.58 2c36A1 ALA 155 H 0.18 0.50 0.16 -0.55 8.40 8.69 2c36A1 ALA 155 HA 0.11 0.24 0.41 -0.75 4.34 4.34 2c36A1 ALA 155 HB3 -0.20 -0.01 -0.02 -0.04 1.41 1.14 2c36A1 PRO 156 HA -0.37 0.05 0.38 -0.51 4.44 3.99 2c36A1 PRO 156 HB2 0.25 0.08 -0.15 -0.04 2.28 2.42 2c36A1 PRO 156 HB3 0.32 -0.01 -0.08 -0.04 2.02 2.20 2c36A1 PRO 156 HG2 0.13 0.01 -0.10 -0.04 2.03 2.03 2c36A1 PRO 156 HG3 0.12 -0.02 -0.14 -0.04 2.03 1.95 2c36A1 PRO 156 HD2 0.10 0.16 0.03 -0.04 3.68 3.92 2c36A1 PRO 156 HD3 0.10 0.02 -0.49 -0.04 3.65 3.23 2c36A1 ALA 157 H -0.38 0.18 0.14 -0.55 8.40 7.79 2c36A1 ALA 157 HA -0.02 0.01 0.47 -0.75 4.34 4.05 2c36A1 ALA 157 HB3 -0.12 0.07 0.08 -0.04 1.41 1.40 2c36A1 PHE 158 H 0.15 0.10 0.14 -0.55 8.34 8.17 2c36A1 PHE 158 HA -0.53 0.12 0.31 -0.75 4.62 3.77 2c36A1 PHE 158 HB2 -0.06 -0.09 -0.08 -0.04 3.15 2.87 2c36A1 PHE 158 HB3 -0.09 -0.01 0.03 -0.04 3.06 2.95 2c36A1 PHE 158 HD2 -0.07 -0.01 -0.13 -0.04 7.28 7.02 2c36A1 PHE 158 HE2 0.00 0.12 -0.06 -0.04 7.38 7.40 2c36A1 PHE 158 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2c36A1 GLU 159 H -0.00 0.03 -0.38 -0.55 8.60 7.69 2c36A1 GLU 159 HA -0.18 0.11 0.33 -0.75 4.29 3.80 2c36A1 GLU 159 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 2c36A1 GLU 159 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 2c36A1 GLU 159 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2c36A1 GLU 159 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2c36A1 THR 160 H -0.01 0.57 -0.53 -0.55 8.28 7.77 2c36A1 THR 160 HA 0.26 0.07 0.54 -0.75 4.39 4.50 2c36A1 THR 160 HB 0.52 -0.07 -0.07 -0.04 4.32 4.66 2c36A1 THR 160 HG23 0.24 -0.03 -0.08 -0.04 1.22 1.30 2c36A1 ALA 161 H -0.22 0.33 -0.29 -0.55 8.40 7.67 2c36A1 ALA 161 HA 0.23 0.02 0.38 -0.75 4.34 4.22 2c36A1 ALA 161 HB3 -0.19 -0.03 0.10 -0.04 1.41 1.25 2c36A1 GLY 162 H 0.19 0.46 0.38 -0.55 8.43 8.92 2c36A1 GLY 162 HA2 0.04 -0.05 0.40 -0.51 4.01 3.89 2c36A1 GLY 162 HA3 0.00 0.19 0.56 -0.51 4.01 4.26 2c36A1 THR 163 H -0.07 0.24 0.25 -0.55 8.28 8.15 2c36A1 THR 163 HA 0.14 0.25 1.07 -0.75 4.39 5.10 2c36A1 THR 163 HB -0.03 0.01 0.18 -0.04 4.32 4.43 2c36A1 THR 163 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 2c36A1 TYR 164 H 0.32 0.73 0.51 -0.55 8.29 9.30 2c36A1 TYR 164 HA 0.09 0.26 1.10 -0.75 4.56 5.26 2c36A1 TYR 164 HB2 0.26 -0.07 0.10 -0.04 3.06 3.31 2c36A1 TYR 164 HB3 0.22 0.00 0.05 -0.04 2.98 3.21 2c36A1 TYR 164 HD2 -0.04 0.01 -0.16 -0.04 7.15 6.92 2c36A1 TYR 164 HE2 -0.07 0.05 -0.13 -0.04 6.85 6.66 2c36A1 LEU 165 H 0.18 0.53 0.36 -0.55 8.37 8.89 2c36A1 LEU 165 HA 0.03 0.31 1.09 -0.75 4.35 5.03 2c36A1 LEU 165 HB2 -0.06 -0.04 0.05 -0.04 1.64 1.54 2c36A1 LEU 165 HB3 -0.07 -0.02 -0.08 -0.04 1.64 1.42 2c36A1 LEU 165 HG -0.20 0.01 -0.09 -0.04 1.64 1.32 2c36A1 LEU 165 HD13 -0.10 0.02 -0.11 -0.04 0.93 0.70 2c36A1 LEU 165 HD23 -0.38 -0.01 -0.10 -0.04 0.89 0.36 2c36A1 ARG 166 H -0.15 0.71 0.33 -0.55 8.46 8.80 2c36A1 ARG 166 HA -1.19 0.23 1.04 -0.75 4.34 3.67 2c36A1 ARG 166 HB2 -2.10 -0.00 0.06 -0.04 1.90 -0.19 2c36A1 ARG 166 HB3 -0.32 -0.04 0.20 -0.04 1.80 1.60 2c36A1 ARG 166 HG2 -0.40 -0.05 -0.36 -0.04 1.67 0.83 2c36A1 ARG 166 HG3 -0.97 0.03 -0.07 -0.04 1.67 0.62 2c36A1 ARG 166 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2c36A1 ARG 166 HD3 -0.05 0.11 -0.00 -0.04 3.22 3.24 2c36A1 LEU 167 H -0.34 0.81 0.32 -0.55 8.37 8.61 2c36A1 LEU 167 HA -0.18 0.25 0.98 -0.75 4.35 4.64 2c36A1 LEU 167 HB2 -0.01 -0.01 -0.08 -0.04 1.64 1.49 2c36A1 LEU 167 HB3 0.05 -0.05 0.11 -0.04 1.64 1.71 2c36A1 LEU 167 HG -0.15 0.02 -0.16 -0.04 1.64 1.31 2c36A1 LEU 167 HD13 -0.17 0.02 -0.33 -0.04 0.93 0.41 2c36A1 LEU 167 HD23 -0.02 -0.01 -0.35 -0.04 0.89 0.47 2c36A1 VAL 168 H -0.14 0.72 0.35 -0.55 8.24 8.63 2c36A1 VAL 168 HA 0.00 0.36 1.18 -0.75 4.13 4.92 2c36A1 VAL 168 HB 0.08 -0.11 0.19 -0.04 2.12 2.25 2c36A1 VAL 168 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 2c36A1 VAL 168 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2c36A1 LYS 169 H 0.09 0.67 0.34 -0.55 8.42 8.97 2c36A1 LYS 169 HA 0.11 0.36 1.06 -0.75 4.32 5.10 2c36A1 LYS 169 HB2 0.02 -0.05 -0.16 -0.04 1.87 1.64 2c36A1 LYS 169 HB3 0.08 -0.09 0.13 -0.04 1.79 1.87 2c36A1 LYS 169 HG2 0.11 0.13 -0.29 -0.04 1.46 1.37 2c36A1 LYS 169 HG3 0.04 0.03 -0.26 -0.04 1.46 1.23 2c36A1 LYS 169 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.49 2c36A1 LYS 169 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.57 2c36A1 LYS 169 HE2 0.05 0.15 -0.01 -0.04 2.99 3.14 2c36A1 LYS 169 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.81 2c36A1 ILE 170 H 0.48 0.51 0.18 -0.55 8.25 8.87 2c36A1 ILE 170 HA 0.19 0.38 1.03 -0.75 4.18 5.02 2c36A1 ILE 170 HB 0.10 -0.05 0.16 -0.04 1.89 2.06 2c36A1 ILE 170 HG12 -0.12 0.02 -0.02 -0.04 1.49 1.33 2c36A1 ILE 170 HG13 0.14 -0.03 -0.32 -0.04 1.21 0.96 2c36A1 ILE 170 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.61 2c36A1 ILE 170 HD13 -0.31 -0.02 -0.06 -0.04 0.88 0.45 2c36A1 ASN 171 H 0.17 0.48 0.18 -0.55 8.53 8.82 2c36A1 ASN 171 HA 0.13 0.01 0.37 -0.75 4.76 4.51 2c36A1 ASN 171 HB2 0.14 0.12 0.22 -0.04 2.88 3.32 2c36A1 ASN 171 HB3 0.12 -0.01 0.23 -0.04 2.79 3.09 2c36A1 ASN 171 HD21 0.23 0.12 0.01 -0.04 7.03 7.34 2c36A1 ASN 171 HD22 0.14 -0.01 0.01 -0.04 7.74 7.85 2c36A1 ASP 172 H 0.13 0.10 0.24 -0.55 8.40 8.33 2c36A1 ASP 172 HA 0.08 0.19 0.73 -0.75 4.63 4.88 2c36A1 ASP 172 HB2 0.09 -0.02 0.08 -0.04 2.71 2.82 2c36A1 ASP 172 HB3 0.06 0.02 0.14 -0.04 2.70 2.88 2c36A1 TRP 173 H 0.30 0.50 0.04 -0.55 7.97 8.26 2c36A1 TRP 173 HA -0.01 0.10 0.81 -0.75 4.62 4.77 2c36A1 TRP 173 HB2 -0.00 -0.03 0.12 -0.04 3.23 3.28 2c36A1 TRP 173 HB3 -0.01 0.11 0.22 -0.04 3.23 3.51 2c36A1 TRP 173 HD1 -0.01 0.02 0.03 -0.04 7.22 7.21 2c36A1 TRP 173 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 2c36A1 TRP 173 HE3 -0.03 -0.19 -0.13 -0.04 7.59 7.20 2c36A1 TRP 173 HZ2 -0.03 -0.01 -0.15 -0.04 7.44 7.21 2c36A1 TRP 173 HZ3 -0.04 -0.02 -0.16 -0.04 7.13 6.87 2c36A1 TRP 173 HH2 -0.03 -0.18 -0.18 -0.04 7.19 6.76 2c36A1 THR 174 H -0.67 0.14 0.24 -0.55 8.28 7.44 2c36A1 THR 174 HA -0.40 0.36 1.11 -0.75 4.39 4.71 2c36A1 THR 174 HB -0.30 -0.09 0.08 -0.04 4.32 3.96 2c36A1 THR 174 HG23 -0.23 0.01 -0.26 -0.04 1.22 0.71 2c36A1 GLU 175 H -0.49 0.70 0.34 -0.55 8.60 8.61 2c36A1 GLU 175 HA -0.47 0.11 0.95 -0.75 4.29 4.13 2c36A1 GLU 175 HB2 -0.72 -0.04 -0.04 -0.04 2.09 1.25 2c36A1 GLU 175 HB3 -0.19 -0.03 0.20 -0.04 1.99 1.92 2c36A1 GLU 175 HG2 -0.11 0.14 -0.28 -0.04 2.34 2.04 2c36A1 GLU 175 HG3 -0.10 0.05 0.02 -0.04 2.34 2.27 2c36A1 ILE 176 H -0.23 0.23 0.18 -0.55 8.25 7.88 2c36A1 ILE 176 HA -0.20 0.40 1.13 -0.75 4.18 4.75 2c36A1 ILE 176 HB -0.19 -0.02 0.13 -0.04 1.89 1.77 2c36A1 ILE 176 HG12 -0.23 0.01 -0.08 -0.04 1.49 1.16 2c36A1 ILE 176 HG13 -0.23 -0.17 -0.32 -0.04 1.21 0.45 2c36A1 ILE 176 HG23 -0.20 0.01 -0.16 -0.04 0.93 0.54 2c36A1 ILE 176 HD13 -0.25 0.04 -0.06 -0.04 0.88 0.56 2c36A1 THR 177 H -0.17 0.72 0.38 -0.55 8.28 8.67 2c36A1 THR 177 HA -0.13 0.19 0.92 -0.75 4.39 4.62 2c36A1 THR 177 HB -0.05 -0.06 0.11 -0.04 4.32 4.28 2c36A1 THR 177 HG23 -0.37 0.02 -0.15 -0.04 1.22 0.67 2c36A1 GLN 178 H -0.18 0.69 0.29 -0.55 8.47 8.72 2c36A1 GLN 178 HA -0.02 0.26 0.99 -0.75 4.36 4.83 2c36A1 GLN 178 HB2 -0.11 -0.02 -0.00 -0.04 2.15 1.98 2c36A1 GLN 178 HB3 -0.14 -0.01 0.09 -0.04 2.02 1.91 2c36A1 GLN 178 HG2 -0.08 -0.03 -0.16 -0.04 2.40 2.09 2c36A1 GLN 178 HG3 -0.02 0.09 0.08 -0.04 2.39 2.49 2c36A1 GLN 178 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.80 2c36A1 GLN 178 HE22 -0.11 -0.01 -0.08 -0.04 7.69 7.45 2c36A1 PHE 179 H 0.26 0.75 0.45 -0.55 8.34 9.25 2c36A1 PHE 179 HA 0.07 0.22 0.94 -0.75 4.62 5.09 2c36A1 PHE 179 HB2 0.25 -0.03 0.07 -0.04 3.15 3.40 2c36A1 PHE 179 HB3 0.15 -0.01 -0.13 -0.04 3.06 3.03 2c36A1 PHE 179 HD2 0.14 0.03 -0.22 -0.04 7.28 7.19 2c36A1 PHE 179 HE2 -0.11 0.06 -0.30 -0.04 7.38 6.99 2c36A1 PHE 179 HZ -0.02 -0.02 -0.34 -0.04 7.32 6.89 2c36A1 ILE 180 H 0.03 0.62 0.35 -0.55 8.25 8.70 2c36A1 ILE 180 HA 0.16 0.23 1.10 -0.75 4.18 4.92 2c36A1 ILE 180 HB -0.13 -0.01 0.24 -0.04 1.89 1.95 2c36A1 ILE 180 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2c36A1 ILE 180 HG13 -0.08 -0.08 -0.38 -0.04 1.21 0.64 2c36A1 ILE 180 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 2c36A1 ILE 180 HD13 -0.38 0.02 -0.07 -0.04 0.88 0.41 2c36A1 LEU 181 H 0.28 0.71 0.36 -0.55 8.37 9.17 2c36A1 LEU 181 HA 0.17 0.20 0.91 -0.75 4.35 4.88 2c36A1 LEU 181 HB2 0.14 -0.06 -0.07 -0.04 1.64 1.61 2c36A1 LEU 181 HB3 0.36 0.11 0.15 -0.04 1.64 2.22 2c36A1 LEU 181 HG 0.24 -0.05 -0.54 -0.04 1.64 1.25 2c36A1 LEU 181 HD13 0.04 0.00 -0.19 -0.04 0.93 0.74 2c36A1 LEU 181 HD23 0.21 0.06 -0.30 -0.04 0.89 0.81 2c36A1 GLU 182 H 0.13 0.66 0.43 -0.55 8.60 9.28 2c36A1 GLU 182 HA 0.16 0.14 0.93 -0.75 4.29 4.76 2c36A1 GLU 182 HB2 0.11 -0.01 0.10 -0.04 2.09 2.26 2c36A1 GLU 182 HB3 0.10 0.05 -0.08 -0.04 1.99 2.03 2c36A1 GLU 182 HG2 0.10 0.03 -0.05 -0.04 2.34 2.38 2c36A1 GLU 182 HG3 0.15 -0.02 -0.38 -0.04 2.34 2.04 2c36A1 HIS 183 H 0.25 0.22 0.14 -0.55 8.41 8.48 2c36A1 HIS 183 HA 0.08 0.15 0.93 -0.75 4.63 5.04 2c36A1 HIS 183 HB2 0.12 0.05 0.11 -0.04 3.26 3.50 2c36A1 HIS 183 HB3 0.25 -0.02 -0.04 -0.04 3.20 3.34 2c36A1 HIS 183 HD2 0.03 -0.12 -0.36 -0.04 6.97 6.48 2c36A1 HIS 183 HE1 0.11 0.36 -0.40 -0.04 7.75 7.77 2c36A1 ARG 184 H 0.06 0.48 0.07 -0.55 8.46 8.52 2c36A1 ARG 184 HA 0.09 0.08 0.57 -0.75 4.34 4.32 2c36A1 ARG 184 HB2 -0.00 -0.08 0.02 -0.04 1.90 1.79 2c36A1 ARG 184 HB3 0.01 0.13 0.13 -0.04 1.80 2.03 2c36A1 ARG 184 HG2 0.02 0.03 -0.02 -0.04 1.67 1.66 2c36A1 ARG 184 HG3 0.04 -0.01 0.06 -0.04 1.67 1.72 2c36A1 ARG 184 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2c36A1 ARG 184 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2c36A1 ALA 185 H 0.16 0.04 -0.11 -0.55 8.40 7.94 2c36A1 ALA 185 HA 0.06 0.10 0.47 -0.75 4.34 4.22 2c36A1 ALA 185 HB3 0.08 -0.01 0.09 -0.04 1.41 1.53 2c36A1 LYS 186 H -0.04 0.07 0.15 -0.55 8.42 8.05 2c36A1 LYS 186 HA -0.10 0.21 0.53 -0.75 4.32 4.20 2c36A1 LYS 186 HB2 -0.11 -0.02 0.04 -0.04 1.87 1.74 2c36A1 LYS 186 HB3 -0.12 0.01 0.11 -0.04 1.79 1.75 2c36A1 LYS 186 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 2c36A1 LYS 186 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.41 2c36A1 LYS 186 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 2c36A1 LYS 186 HD3 0.03 0.08 -0.27 -0.04 1.68 1.49 2c36A1 LYS 186 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2c36A1 LYS 186 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2c36A1 GLY 187 H -0.19 0.07 -0.08 -0.55 8.43 7.69 2c36A1 GLY 187 HA2 -1.01 0.14 0.47 -0.51 4.01 3.11 2c36A1 GLY 187 HA3 -0.32 0.05 0.35 -0.51 4.01 3.58 2c36A1 SER 188 H -0.11 0.16 0.15 -0.55 8.46 8.11 2c36A1 SER 188 HA 0.10 0.12 0.49 -0.75 4.49 4.45 2c36A1 SER 188 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2c36A1 SER 188 HB3 -0.01 0.25 0.07 -0.04 3.93 4.21 2c36A1 CYS 189 H 0.08 0.28 0.06 -0.55 8.50 8.37 2c36A1 CYS 189 HA 0.06 0.11 0.47 -0.75 4.58 4.46 2c36A1 CYS 189 HB2 0.12 0.30 -0.15 -0.04 2.97 3.20 2c36A1 CYS 189 HB3 0.03 0.02 0.02 -0.04 2.97 3.01 2c36A1 LYS 190 H -0.04 0.65 0.16 -0.55 8.42 8.63 2c36A1 LYS 190 HA -0.11 0.02 0.33 -0.75 4.32 3.80 2c36A1 LYS 190 HB2 -0.22 -0.06 -0.02 -0.04 1.87 1.53 2c36A1 LYS 190 HB3 -0.14 0.14 -0.44 -0.04 1.79 1.30 2c36A1 LYS 190 HG2 -0.33 -0.01 0.00 -0.04 1.46 1.08 2c36A1 LYS 190 HG3 -0.96 0.05 -0.26 -0.04 1.46 0.25 2c36A1 LYS 190 HD2 -0.21 -0.04 -0.06 -0.04 1.69 1.34 2c36A1 LYS 190 HD3 -0.16 -0.05 -0.07 -0.04 1.68 1.36 2c36A1 LYS 190 HE2 -0.59 0.05 -0.07 -0.04 2.99 2.33 2c36A1 LYS 190 HE3 -0.25 -0.01 -0.04 -0.04 2.99 2.66 2c36A1 TYR 191 H 0.02 0.01 -0.28 -0.55 8.29 7.48 2c36A1 TYR 191 HA -0.05 0.19 0.67 -0.75 4.56 4.61 2c36A1 TYR 191 HB2 -0.04 -0.02 -0.03 -0.04 3.06 2.93 2c36A1 TYR 191 HB3 -0.11 0.02 0.02 -0.04 2.98 2.87 2c36A1 TYR 191 HD2 0.12 0.02 -0.05 -0.04 7.15 7.19 2c36A1 TYR 191 HE2 -0.00 0.13 -0.12 -0.04 6.85 6.82 2c36A1 ALA 192 H -0.03 0.26 -0.49 -0.55 8.40 7.60 2c36A1 ALA 192 HA -0.18 0.11 0.22 -0.75 4.34 3.73 2c36A1 ALA 192 HB3 -0.10 -0.05 0.04 -0.04 1.41 1.25 2c36A1 LEU 193 H -0.29 0.10 0.13 -0.55 8.37 7.77 2c36A1 LEU 193 HA -0.09 0.21 0.59 -0.75 4.35 4.30 2c36A1 LEU 193 HB2 -0.23 -0.07 0.02 -0.04 1.64 1.32 2c36A1 LEU 193 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.62 2c36A1 LEU 193 HG 0.05 0.02 -0.15 -0.04 1.64 1.52 2c36A1 LEU 193 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.68 2c36A1 LEU 193 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.63 2c36A1 PRO 194 HA -0.06 0.03 0.44 -0.51 4.44 4.35 2c36A1 PRO 194 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.16 2c36A1 PRO 194 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2c36A1 PRO 194 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 2c36A1 PRO 194 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2c36A1 PRO 194 HD2 -0.01 0.03 0.18 -0.04 3.68 3.85 2c36A1 PRO 194 HD3 -0.03 0.39 0.23 -0.04 3.65 4.20 2c36A1 LEU 195 H -0.04 0.18 0.12 -0.55 8.37 8.08 2c36A1 LEU 195 HA 0.04 0.19 0.65 -0.75 4.35 4.48 2c36A1 LEU 195 HB2 -0.12 0.01 -0.03 -0.04 1.64 1.46 2c36A1 LEU 195 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.61 2c36A1 LEU 195 HG -0.10 0.00 -0.08 -0.04 1.64 1.42 2c36A1 LEU 195 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.62 2c36A1 LEU 195 HD23 -0.11 0.05 -0.09 -0.04 0.89 0.69 2c36A1 ARG 196 H 0.09 0.24 -0.04 -0.55 8.46 8.20 2c36A1 ARG 196 HA -0.01 0.16 0.88 -0.75 4.34 4.61 2c36A1 ARG 196 HB2 0.08 0.00 0.07 -0.04 1.90 2.01 2c36A1 ARG 196 HB3 0.05 0.00 0.03 -0.04 1.80 1.84 2c36A1 ARG 196 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 2c36A1 ARG 196 HG3 0.02 -0.02 -0.27 -0.04 1.67 1.35 2c36A1 ARG 196 HD2 0.04 0.00 -0.03 -0.04 3.22 3.20 2c36A1 ARG 196 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2c36A1 ILE 197 H -0.10 0.24 -0.02 -0.55 8.25 7.83 2c36A1 ILE 197 HA -0.71 0.23 0.87 -0.75 4.18 3.81 2c36A1 ILE 197 HB -0.15 -0.01 0.04 -0.04 1.89 1.72 2c36A1 ILE 197 HG12 -0.56 0.04 -0.18 -0.04 1.49 0.75 2c36A1 ILE 197 HG13 -0.17 -0.16 -0.37 -0.04 1.21 0.47 2c36A1 ILE 197 HG23 -0.37 0.03 -0.18 -0.04 0.93 0.37 2c36A1 ILE 197 HD13 0.07 0.02 -0.13 -0.04 0.88 0.79 2c36A1 PRO 198 HA -0.03 0.14 0.58 -0.51 4.44 4.62 2c36A1 PRO 198 HB2 0.02 -0.10 0.01 -0.04 2.28 2.17 2c36A1 PRO 198 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2c36A1 PRO 198 HG2 0.05 -0.04 0.06 -0.04 2.03 2.06 2c36A1 PRO 198 HG3 0.09 0.09 0.06 -0.04 2.03 2.23 2c36A1 PRO 198 HD2 -0.34 0.12 0.26 -0.04 3.68 3.69 2c36A1 PRO 198 HD3 -0.02 0.24 0.08 -0.04 3.65 3.92 2c36A1 PRO 199 HA -0.00 0.10 0.43 -0.51 4.44 4.46 2c36A1 PRO 199 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2c36A1 PRO 199 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2c36A1 PRO 199 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2c36A1 PRO 199 HG3 -0.01 0.08 0.11 -0.04 2.03 2.18 2c36A1 PRO 199 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2c36A1 PRO 199 HD3 -0.01 0.23 0.25 -0.04 3.65 4.08 2c36A1 SER 200 H 0.01 0.07 -0.28 -0.55 8.46 7.72 2c36A1 SER 200 HA 0.02 0.11 0.36 -0.75 4.49 4.23 2c36A1 SER 200 HB2 0.03 0.06 -0.04 -0.04 3.95 3.96 2c36A1 SER 200 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 2c36A1 ALA 201 H 0.03 0.50 -0.43 -0.55 8.40 7.95 2c36A1 ALA 201 HA 0.12 0.08 0.60 -0.75 4.34 4.39 2c36A1 ALA 201 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 2c36A1 CYS 202 H 0.04 0.37 -0.29 -0.55 8.50 8.07 2c36A1 CYS 202 HA 0.12 0.03 0.36 -0.75 4.58 4.34 2c36A1 CYS 202 HB2 0.04 0.01 0.00 -0.04 2.97 2.98 2c36A1 CYS 202 HB3 0.05 0.03 0.06 -0.04 2.97 3.06 2c36A1 LEU 203 H 0.19 0.50 0.07 -0.55 8.37 8.59 2c36A1 LEU 203 HA 0.02 0.11 0.52 -0.75 4.35 4.24 2c36A1 LEU 203 HB2 -0.09 0.04 0.08 -0.04 1.64 1.63 2c36A1 LEU 203 HB3 -0.23 -0.13 0.02 -0.04 1.64 1.26 2c36A1 LEU 203 HG 0.09 0.31 0.08 -0.04 1.64 2.08 2c36A1 LEU 203 HD13 -0.11 -0.03 0.01 -0.04 0.93 0.76 2c36A1 LEU 203 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 2c36A1 SER 204 H -0.02 0.06 0.18 -0.55 8.46 8.15 2c36A1 SER 204 HA -0.04 0.37 0.46 -0.75 4.49 4.52 2c36A1 SER 204 HB2 -0.08 0.06 0.16 -0.04 3.95 4.04 2c36A1 SER 204 HB3 -0.03 0.13 0.13 -0.04 3.93 4.11 2c36A1 PRO 205 HA -0.00 0.06 0.41 -0.51 4.44 4.40 2c36A1 PRO 205 HB2 -0.22 0.01 0.05 -0.04 2.28 2.07 2c36A1 PRO 205 HB3 -0.39 0.07 0.06 -0.04 2.02 1.72 2c36A1 PRO 205 HG2 -0.47 0.05 0.08 -0.04 2.03 1.65 2c36A1 PRO 205 HG3 -1.70 0.06 0.01 -0.04 2.03 0.37 2c36A1 PRO 205 HD2 -0.26 0.04 0.25 -0.04 3.68 3.67 2c36A1 PRO 205 HD3 -0.49 0.50 0.22 -0.04 3.65 3.85 2c36A1 GLN 206 H -0.08 0.15 -0.17 -0.55 8.47 7.81 2c36A1 GLN 206 HA -0.01 0.08 0.32 -0.75 4.36 4.00 2c36A1 GLN 206 HB2 -0.04 0.03 0.06 -0.04 2.15 2.15 2c36A1 GLN 206 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 2c36A1 GLN 206 HG2 -0.02 0.03 -0.28 -0.04 2.40 2.10 2c36A1 GLN 206 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.34 2c36A1 GLN 206 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2c36A1 GLN 206 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2c36A1 ALA 207 H -0.03 0.06 -0.25 -0.55 8.40 7.63 2c36A1 ALA 207 HA -0.05 0.06 0.45 -0.75 4.34 4.05 2c36A1 ALA 207 HB3 -0.14 0.04 0.04 -0.04 1.41 1.31 2c36A1 TYR 208 H 0.09 0.45 -0.19 -0.55 8.29 8.09 2c36A1 TYR 208 HA 0.06 -0.01 0.37 -0.75 4.56 4.22 2c36A1 TYR 208 HB2 0.12 0.07 0.10 -0.04 3.06 3.31 2c36A1 TYR 208 HB3 0.07 -0.06 -0.05 -0.04 2.98 2.89 2c36A1 TYR 208 HD2 0.16 0.05 -0.22 -0.04 7.15 7.10 2c36A1 TYR 208 HE2 0.25 0.06 -0.07 -0.04 6.85 7.05 2c36A1 GLN 209 H 0.11 0.46 -0.17 -0.55 8.47 8.32 2c36A1 GLN 209 HA 0.07 0.01 0.32 -0.75 4.36 4.02 2c36A1 GLN 209 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 2c36A1 GLN 209 HB3 0.03 -0.02 -0.15 -0.04 2.02 1.84 2c36A1 GLN 209 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2c36A1 GLN 209 HG3 0.05 -0.01 -0.04 -0.04 2.39 2.35 2c36A1 GLN 209 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.80 2c36A1 GLN 209 HE22 0.00 0.05 -0.05 -0.04 7.69 7.66 2c36A1 GLN 210 H 0.02 0.40 -0.17 -0.55 8.47 8.18 2c36A1 GLN 210 HA 0.02 -0.00 0.50 -0.75 4.36 4.12 2c36A1 GLN 210 HB2 -0.00 0.09 0.02 -0.04 2.15 2.21 2c36A1 GLN 210 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2c36A1 GLN 210 HG2 -0.01 0.17 0.02 -0.04 2.40 2.54 2c36A1 GLN 210 HG3 -0.00 -0.08 -0.00 -0.04 2.39 2.26 2c36A1 GLN 210 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2c36A1 GLN 210 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2c36A1 GLY 211 H 0.03 0.32 -0.42 -0.55 8.43 7.81 2c36A1 GLY 211 HA2 0.06 0.06 0.26 -0.51 4.01 3.89 2c36A1 GLY 211 HA3 0.03 0.09 0.68 -0.51 4.01 4.30 2c36A1 VAL 212 H 0.05 0.20 0.13 -0.55 8.24 8.08 2c36A1 VAL 212 HA -0.02 0.12 0.71 -0.75 4.13 4.18 2c36A1 VAL 212 HB -0.01 -0.03 0.08 -0.04 2.12 2.13 2c36A1 VAL 212 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 2c36A1 VAL 212 HG23 -0.34 0.03 -0.26 -0.04 0.95 0.34 2c36A1 THR 213 H 0.02 0.16 0.18 -0.55 8.28 8.09 2c36A1 THR 213 HA 0.06 0.28 0.99 -0.75 4.39 4.97 2c36A1 THR 213 HB 0.09 0.01 0.15 -0.04 4.32 4.52 2c36A1 THR 213 HG23 0.04 0.08 -0.08 -0.04 1.22 1.21 2c36A1 VAL 214 H 0.06 0.27 0.16 -0.55 8.24 8.18 2c36A1 VAL 214 HA 0.02 0.09 0.30 -0.75 4.13 3.79 2c36A1 VAL 214 HB -0.03 0.08 0.03 -0.04 2.12 2.16 2c36A1 VAL 214 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 2c36A1 VAL 214 HG23 -0.06 0.03 0.06 -0.04 0.95 0.94 2c36A1 ASP 215 H 0.11 0.07 -0.11 -0.55 8.40 7.92 2c36A1 ASP 215 HA 0.05 0.19 0.43 -0.75 4.63 4.55 2c36A1 ASP 215 HB2 0.09 -0.07 0.08 -0.04 2.71 2.77 2c36A1 ASP 215 HB3 0.06 0.03 -0.00 -0.04 2.70 2.75 2c36A1 SER 216 H 0.04 0.04 -0.19 -0.55 8.46 7.81 2c36A1 SER 216 HA 0.02 0.07 0.40 -0.75 4.49 4.22 2c36A1 SER 216 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2c36A1 SER 216 HB3 0.02 0.03 0.05 -0.04 3.93 3.98 2c36A1 ILE 217 H 0.03 0.26 -0.31 -0.55 8.25 7.69 2c36A1 ILE 217 HA 0.04 0.17 0.81 -0.75 4.18 4.44 2c36A1 ILE 217 HB 0.07 0.03 0.15 -0.04 1.89 2.10 2c36A1 ILE 217 HG12 0.03 0.09 0.02 -0.04 1.49 1.59 2c36A1 ILE 217 HG13 0.03 -0.00 -0.19 -0.04 1.21 1.01 2c36A1 ILE 217 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2c36A1 ILE 217 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 2c36A1 GLY 218 H 0.03 0.30 -0.34 -0.55 8.43 7.86 2c36A1 GLY 218 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 2c36A1 GLY 218 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2c36A1 MET 219 H 0.00 0.36 -0.03 -0.55 8.47 8.26 2c36A1 MET 219 HA -0.03 0.17 0.46 -0.75 4.52 4.37 2c36A1 MET 219 HB2 -0.02 -0.08 0.07 -0.04 2.15 2.09 2c36A1 MET 219 HB3 -0.03 -0.07 -0.15 -0.04 2.03 1.74 2c36A1 MET 219 HG2 -0.03 0.09 -0.22 -0.04 2.63 2.43 2c36A1 MET 219 HG3 0.00 -0.02 -0.08 -0.04 2.56 2.42 2c36A1 MET 219 HE3 -0.12 0.00 -0.61 -0.04 2.10 1.33 2c36A1 LEU 220 H 0.03 0.48 0.41 -0.55 8.37 8.75 2c36A1 LEU 220 HA 0.02 0.14 0.68 -0.75 4.35 4.43 2c36A1 LEU 220 HB2 0.05 -0.08 0.13 -0.04 1.64 1.69 2c36A1 LEU 220 HB3 0.00 0.07 -0.04 -0.04 1.64 1.63 2c36A1 LEU 220 HG 0.00 0.10 0.14 -0.04 1.64 1.84 2c36A1 LEU 220 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 2c36A1 LEU 220 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2c36A1 PRO 221 HA -0.01 0.22 0.59 -0.51 4.44 4.73 2c36A1 PRO 221 HB2 -0.11 -0.00 0.06 -0.04 2.28 2.19 2c36A1 PRO 221 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2c36A1 PRO 221 HG2 0.09 0.01 0.20 -0.04 2.03 2.29 2c36A1 PRO 221 HG3 0.28 0.00 0.11 -0.04 2.03 2.38 2c36A1 PRO 221 HD2 0.04 0.04 0.26 -0.04 3.68 3.97 2c36A1 PRO 221 HD3 0.05 0.20 0.24 -0.04 3.65 4.10 2c36A1 ARG 222 H 0.04 0.70 0.18 -0.55 8.46 8.82 2c36A1 ARG 222 HA -0.42 0.14 0.83 -0.75 4.34 4.13 2c36A1 ARG 222 HB2 0.11 0.09 0.04 -0.04 1.90 2.10 2c36A1 ARG 222 HB3 -0.26 -0.15 0.15 -0.04 1.80 1.50 2c36A1 ARG 222 HG2 0.13 0.20 -0.27 -0.04 1.67 1.69 2c36A1 ARG 222 HG3 -0.08 -0.07 -0.08 -0.04 1.67 1.40 2c36A1 ARG 222 HD2 -0.19 0.17 -0.25 -0.04 3.22 2.91 2c36A1 ARG 222 HD3 -0.04 -0.04 -0.18 -0.04 3.22 2.92 2c36A1 PHE 223 H -0.06 0.08 0.12 -0.55 8.34 7.92 2c36A1 PHE 223 HA -0.02 0.08 0.22 -0.75 4.62 4.15 2c36A1 PHE 223 HB2 0.05 -0.01 -0.08 -0.04 3.15 3.06 2c36A1 PHE 223 HB3 -0.03 -0.06 0.08 -0.04 3.06 3.02 2c36A1 PHE 223 HD2 -0.00 0.03 0.01 -0.04 7.28 7.27 2c36A1 PHE 223 HE2 0.09 0.06 -0.19 -0.04 7.38 7.30 2c36A1 PHE 223 HZ 0.10 0.01 -0.11 -0.04 7.32 7.28 2c36A1 ILE 224 H 0.09 0.09 0.16 -0.55 8.25 8.05 2c36A1 ILE 224 HA 0.05 0.23 0.54 -0.75 4.18 4.24 2c36A1 ILE 224 HB 0.02 0.06 0.10 -0.04 1.89 2.03 2c36A1 ILE 224 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 2c36A1 ILE 224 HG13 0.01 -0.29 -0.20 -0.04 1.21 0.68 2c36A1 ILE 224 HG23 -0.02 0.03 0.05 -0.04 0.93 0.94 2c36A1 ILE 224 HD13 -0.05 0.03 -0.27 -0.04 0.88 0.55 2c36A1 PRO 225 HA 0.14 0.09 0.29 -0.51 4.44 4.45 2c36A1 PRO 225 HB2 0.08 0.01 0.05 -0.04 2.28 2.39 2c36A1 PRO 225 HB3 0.11 0.05 0.07 -0.04 2.02 2.21 2c36A1 PRO 225 HG2 0.11 0.10 0.09 -0.04 2.03 2.29 2c36A1 PRO 225 HG3 0.12 0.08 0.12 -0.04 2.03 2.32 2c36A1 PRO 225 HD2 0.06 0.09 0.19 -0.04 3.68 3.98 2c36A1 PRO 225 HD3 0.06 0.21 0.29 -0.04 3.65 4.16 2c36A1 GLU 226 H 0.04 0.14 -0.23 -0.55 8.60 8.01 2c36A1 GLU 226 HA 0.04 0.10 0.38 -0.75 4.29 4.06 2c36A1 GLU 226 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 2c36A1 GLU 226 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 2c36A1 GLU 226 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2c36A1 GLU 226 HG3 0.02 0.00 -0.18 -0.04 2.34 2.13 2c36A1 ASN 227 H 0.02 0.16 -0.19 -0.55 8.53 7.97 2c36A1 ASN 227 HA 0.09 0.06 0.52 -0.75 4.76 4.67 2c36A1 ASN 227 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 2c36A1 ASN 227 HB3 -0.24 0.02 0.05 -0.04 2.79 2.58 2c36A1 ASN 227 HD21 -0.38 0.35 0.02 -0.04 7.03 6.98 2c36A1 ASN 227 HD22 -0.28 -0.04 0.05 -0.04 7.74 7.43 2c36A1 GLN 228 H 0.11 0.43 -0.30 -0.55 8.47 8.17 2c36A1 GLN 228 HA 0.06 0.02 0.41 -0.75 4.36 4.09 2c36A1 GLN 228 HB2 0.17 0.06 -0.05 -0.04 2.15 2.29 2c36A1 GLN 228 HB3 0.11 0.08 0.09 -0.04 2.02 2.26 2c36A1 GLN 228 HG2 0.08 -0.06 0.01 -0.04 2.40 2.39 2c36A1 GLN 228 HG3 -0.16 0.05 0.00 -0.04 2.39 2.24 2c36A1 GLN 228 HE21 -0.61 0.23 0.18 -0.04 6.97 6.72 2c36A1 GLN 228 HE22 -0.64 0.46 0.23 -0.04 7.69 7.70 2c36A1 ARG 229 H 0.05 0.40 -0.30 -0.55 8.46 8.05 2c36A1 ARG 229 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2c36A1 ARG 229 HB2 0.04 0.14 0.16 -0.04 1.90 2.20 2c36A1 ARG 229 HB3 0.04 -0.06 -0.03 -0.04 1.80 1.71 2c36A1 ARG 229 HG2 0.02 -0.04 -0.04 -0.04 1.67 1.57 2c36A1 ARG 229 HG3 0.04 0.15 0.05 -0.04 1.67 1.86 2c36A1 ARG 229 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 2c36A1 ARG 229 HD3 0.02 0.01 -0.03 -0.04 3.22 3.19 2c36A1 THR 230 H 0.06 0.29 -0.33 -0.55 8.28 7.74 2c36A1 THR 230 HA 0.01 0.03 0.47 -0.75 4.39 4.15 2c36A1 THR 230 HB 0.19 0.20 0.19 -0.04 4.32 4.86 2c36A1 THR 230 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2c36A1 VAL 231 H -0.06 0.47 0.01 -0.55 8.24 8.12 2c36A1 VAL 231 HA -0.25 -0.01 0.44 -0.75 4.13 3.55 2c36A1 VAL 231 HB -0.27 -0.01 0.19 -0.04 2.12 1.99 2c36A1 VAL 231 HG13 -0.42 0.03 0.06 -0.04 0.97 0.60 2c36A1 VAL 231 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.83 2c36A1 ALA 232 H -0.06 0.45 -0.41 -0.55 8.40 7.83 2c36A1 ALA 232 HA -0.10 0.08 -0.01 -0.75 4.34 3.55 2c36A1 ALA 232 HB3 -0.01 0.08 -0.32 -0.04 1.41 1.11 2c36A1 VAL 233 H -0.03 0.30 -0.45 -0.55 8.24 7.51 2c36A1 VAL 233 HA -0.18 0.17 0.86 -0.75 4.13 4.22 2c36A1 VAL 233 HB 0.12 -0.05 0.02 -0.04 2.12 2.17 2c36A1 VAL 233 HG13 -0.39 0.01 -0.12 -0.04 0.97 0.42 2c36A1 VAL 233 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2c36A1 TYR 234 H 0.03 0.44 -0.23 -0.55 8.29 7.97 2c36A1 TYR 234 HA -0.11 -0.01 0.21 -0.75 4.56 3.89 2c36A1 TYR 234 HB2 -0.26 0.09 0.08 -0.04 3.06 2.93 2c36A1 TYR 234 HB3 -0.22 0.19 0.23 -0.04 2.98 3.13 2c36A1 TYR 234 HD2 -0.21 0.10 -0.21 -0.04 7.15 6.79 2c36A1 TYR 234 HE2 -0.19 0.00 -0.25 -0.04 6.85 6.37 2c36A1 SER 235 H -0.01 0.37 0.04 -0.55 8.46 8.31 2c36A1 SER 235 HA -0.20 0.02 0.43 -0.75 4.49 3.99 2c36A1 SER 235 HB2 -0.06 0.11 0.09 -0.04 3.95 4.06 2c36A1 SER 235 HB3 -0.05 0.17 0.06 -0.04 3.93 4.07 2c36A1 LEU 236 H -0.17 0.18 -0.34 -0.55 8.37 7.50 2c36A1 LEU 236 HA -0.17 0.09 0.40 -0.75 4.35 3.92 2c36A1 LEU 236 HB2 -0.36 0.12 0.03 -0.04 1.64 1.38 2c36A1 LEU 236 HB3 -0.62 -0.10 -0.09 -0.04 1.64 0.79 2c36A1 LEU 236 HG -0.33 0.01 -0.01 -0.04 1.64 1.26 2c36A1 LEU 236 HD13 -1.17 0.05 -0.07 -0.04 0.93 -0.30 2c36A1 LEU 236 HD23 -0.48 -0.01 -0.14 -0.04 0.89 0.21 2c36A1 LYS 237 H -0.03 0.61 -0.07 -0.55 8.42 8.37 2c36A1 LYS 237 HA 0.08 0.11 0.31 -0.75 4.32 4.07 2c36A1 LYS 237 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 2c36A1 LYS 237 HB3 -0.05 -0.08 -0.00 -0.04 1.79 1.62 2c36A1 LYS 237 HG2 0.05 0.09 0.08 -0.04 1.46 1.64 2c36A1 LYS 237 HG3 0.27 0.03 0.01 -0.04 1.46 1.73 2c36A1 LYS 237 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 2c36A1 LYS 237 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 2c36A1 LYS 237 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.84 2c36A1 LYS 237 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.86 2c36A1 ILE 238 H -0.27 0.48 -0.18 -0.55 8.25 7.72 2c36A1 ILE 238 HA -0.15 0.04 0.50 -0.75 4.18 3.82 2c36A1 ILE 238 HB -0.21 -0.07 0.10 -0.04 1.89 1.66 2c36A1 ILE 238 HG12 -0.37 0.22 0.13 -0.04 1.49 1.43 2c36A1 ILE 238 HG13 -0.18 0.02 -0.18 -0.04 1.21 0.83 2c36A1 ILE 238 HG23 -0.57 0.02 0.02 -0.04 0.93 0.37 2c36A1 ILE 238 HD13 -0.38 -0.04 -0.05 -0.04 0.88 0.37 2c36A1 ALA 239 H -0.11 0.37 -0.30 -0.55 8.40 7.82 2c36A1 ALA 239 HA 0.00 0.06 0.77 -0.75 4.34 4.42 2c36A1 ALA 239 HB3 0.08 0.01 0.13 -0.04 1.41 1.58 2c36A1 GLY 240 H -0.11 0.39 -0.38 -0.55 8.43 7.79 2c36A1 GLY 240 HA2 -0.05 0.03 0.23 -0.51 4.01 3.71 2c36A1 GLY 240 HA3 -0.01 0.08 0.76 -0.51 4.01 4.32 2c36A1 TRP 241 H -0.33 0.44 0.01 -0.55 7.97 7.54 2c36A1 TRP 241 HA -0.81 -0.04 0.41 -0.75 4.62 3.42 2c36A1 TRP 241 HB2 -0.60 0.05 -0.03 -0.04 3.23 2.60 2c36A1 TRP 241 HB3 -0.30 -0.04 -0.36 -0.04 3.23 2.49 2c36A1 TRP 241 HD1 0.01 -0.09 -0.02 -0.04 7.22 7.08 2c36A1 TRP 241 HE1 0.05 0.48 0.12 -0.04 10.20 10.81 2c36A1 TRP 241 HE3 -0.16 0.02 -0.26 -0.04 7.59 7.15 2c36A1 TRP 241 HZ2 0.06 0.01 -0.10 -0.04 7.44 7.37 2c36A1 TRP 241 HZ3 -0.27 0.04 -0.25 -0.04 7.13 6.61 2c36A1 TRP 241 HH2 -0.19 -0.06 -0.07 -0.04 7.19 6.83 2c36A1 HIS 242 H -0.40 0.10 0.10 -0.55 8.41 7.67 2c36A1 HIS 242 HA -0.40 0.15 0.70 -0.75 4.63 4.32 2c36A1 HIS 242 HB2 -0.29 -0.06 0.15 -0.04 3.26 3.01 2c36A1 HIS 242 HB3 -0.29 -0.03 0.03 -0.04 3.20 2.87 2c36A1 HIS 242 HD2 -0.16 0.16 -0.23 -0.04 6.97 6.70 2c36A1 HIS 242 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.63 2c36A1 GLY 243 H -0.65 0.52 0.08 -0.55 8.43 7.84 2c36A1 GLY 243 HA2 -0.70 0.00 0.03 -0.51 4.01 2.84 2c36A1 GLY 243 HA3 -2.28 0.05 0.30 -0.51 4.01 1.57 2c36A1 PRO 244 HA -0.27 0.05 0.35 -0.51 4.44 4.06 2c36A1 PRO 244 HB2 0.04 0.05 -0.14 -0.04 2.28 2.19 2c36A1 PRO 244 HB3 -0.05 0.06 0.00 -0.04 2.02 2.00 2c36A1 PRO 244 HG2 -0.04 -0.02 0.00 -0.04 2.03 1.93 2c36A1 PRO 244 HG3 -0.03 0.05 0.01 -0.04 2.03 2.02 2c36A1 PRO 244 HD2 -0.08 0.07 0.28 -0.04 3.68 3.91 2c36A1 PRO 244 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2c36A1 LYS 245 H -0.04 0.21 0.13 -0.55 8.42 8.17 2c36A1 LYS 245 HA -0.10 0.15 0.77 -0.75 4.32 4.39 2c36A1 LYS 245 HB2 -0.10 0.01 0.03 -0.04 1.87 1.77 2c36A1 LYS 245 HB3 -0.10 -0.04 0.09 -0.04 1.79 1.70 2c36A1 LYS 245 HG2 -0.17 0.02 -0.12 -0.04 1.46 1.15 2c36A1 LYS 245 HG3 -0.29 -0.01 -0.28 -0.04 1.46 0.83 2c36A1 LYS 245 HD2 -0.12 0.02 -0.01 -0.04 1.69 1.53 2c36A1 LYS 245 HD3 -0.09 -0.06 -0.02 -0.04 1.68 1.46 2c36A1 LYS 245 HE2 -0.16 -0.04 -0.12 -0.04 2.99 2.64 2c36A1 LYS 245 HE3 -0.22 0.33 -0.10 -0.04 2.99 2.96 2c36A1 ALA 246 H -0.07 0.07 0.10 -0.55 8.40 7.95 2c36A1 ALA 246 HA -0.03 0.05 0.32 -0.75 4.34 3.92 2c36A1 ALA 246 HB3 -0.06 0.00 0.09 -0.04 1.41 1.41 2c36A1 PRO 247 HA -0.12 0.13 0.64 -0.51 4.44 4.58 2c36A1 PRO 247 HB2 -0.00 0.11 -0.12 -0.04 2.28 2.24 2c36A1 PRO 247 HB3 0.01 -0.00 -0.14 -0.04 2.02 1.84 2c36A1 PRO 247 HG2 -0.00 -0.02 -0.04 -0.04 2.03 1.93 2c36A1 PRO 247 HG3 0.01 0.01 -0.05 -0.04 2.03 1.95 2c36A1 PRO 247 HD2 -0.02 0.02 0.16 -0.04 3.68 3.81 2c36A1 PRO 247 HD3 0.01 0.16 0.10 -0.04 3.65 3.87 2c36A1 TYR 248 H -0.11 0.52 0.42 -0.55 8.29 8.57 2c36A1 TYR 248 HA 0.05 0.05 0.79 -0.75 4.56 4.69 2c36A1 TYR 248 HB2 0.04 -0.03 0.26 -0.04 3.06 3.28 2c36A1 TYR 248 HB3 0.05 0.08 0.23 -0.04 2.98 3.30 2c36A1 TYR 248 HD2 0.04 0.07 0.18 -0.04 7.15 7.40 2c36A1 TYR 248 HE2 0.05 -0.01 0.08 -0.04 6.85 6.93 2c36A1 THR 249 H 0.18 0.13 0.22 -0.55 8.28 8.27 2c36A1 THR 249 HA 0.10 0.23 0.98 -0.75 4.39 4.95 2c36A1 THR 249 HB 0.09 -0.02 0.17 -0.04 4.32 4.52 2c36A1 THR 249 HG23 0.05 0.02 -0.15 -0.04 1.22 1.11 2c36A1 SER 250 H 0.15 0.11 0.28 -0.55 8.46 8.45 2c36A1 SER 250 HA 0.23 0.30 0.96 -0.75 4.49 5.23 2c36A1 SER 250 HB2 0.30 0.17 0.14 -0.04 3.95 4.51 2c36A1 SER 250 HB3 0.41 -0.04 -0.05 -0.04 3.93 4.21 2c36A1 THR 251 H 0.29 0.71 0.47 -0.55 8.28 9.20 2c36A1 THR 251 HA 0.25 0.11 1.03 -0.75 4.39 5.02 2c36A1 THR 251 HB 0.11 -0.16 0.13 -0.04 4.32 4.36 2c36A1 THR 251 HG23 0.12 0.01 -0.10 -0.04 1.22 1.21 2c36A1 LEU 252 H 0.15 0.09 0.22 -0.55 8.37 8.29 2c36A1 LEU 252 HA -0.44 0.21 0.64 -0.75 4.35 4.01 2c36A1 LEU 252 HB2 0.03 -0.04 0.22 -0.04 1.64 1.81 2c36A1 LEU 252 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.64 2c36A1 LEU 252 HG -0.20 -0.01 0.06 -0.04 1.64 1.45 2c36A1 LEU 252 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2c36A1 LEU 252 HD23 -0.36 0.05 0.11 -0.04 0.89 0.64 2c36A1 LEU 253 H 0.03 -0.04 0.01 -0.55 8.37 7.83 2c36A1 LEU 253 HA -0.05 0.12 0.54 -0.75 4.35 4.20 2c36A1 LEU 253 HB2 0.01 -0.12 0.12 -0.04 1.64 1.60 2c36A1 LEU 253 HB3 -0.04 0.14 -0.13 -0.04 1.64 1.57 2c36A1 LEU 253 HG -0.04 0.06 0.04 -0.04 1.64 1.66 2c36A1 LEU 253 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2c36A1 LEU 253 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2c36A1 PRO 254 HA -0.96 0.10 0.44 -0.51 4.44 3.51 2c36A1 PRO 254 HB2 -0.29 -0.00 -0.06 -0.04 2.28 1.89 2c36A1 PRO 254 HB3 -0.72 0.04 0.07 -0.04 2.02 1.37 2c36A1 PRO 254 HG2 -0.21 -0.02 0.07 -0.04 2.03 1.83 2c36A1 PRO 254 HG3 -0.51 0.07 0.08 -0.04 2.03 1.63 2c36A1 PRO 254 HD2 -0.14 0.00 0.20 -0.04 3.68 3.70 2c36A1 PRO 254 HD3 -0.13 0.26 0.30 -0.04 3.65 4.05 2c36A1 PRO 255 HA -0.04 0.01 0.58 -0.51 4.44 4.48 2c36A1 PRO 255 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.23 2c36A1 PRO 255 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2c36A1 PRO 255 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 2c36A1 PRO 255 HG3 0.05 0.01 -0.02 -0.04 2.03 2.03 2c36A1 PRO 255 HD2 -0.23 0.08 0.18 -0.04 3.68 3.67 2c36A1 PRO 255 HD3 -0.07 0.17 0.16 -0.04 3.65 3.87 2c36A1 GLU 256 H -0.02 0.07 0.05 -0.55 8.60 8.14 2c36A1 GLU 256 HA -0.03 0.24 0.60 -0.75 4.29 4.35 2c36A1 GLU 256 HB2 -0.03 0.02 0.00 -0.04 2.09 2.05 2c36A1 GLU 256 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2c36A1 GLU 256 HG2 -0.04 0.10 -0.09 -0.04 2.34 2.26 2c36A1 GLU 256 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 2c36A1 LEU 268 HA 0.02 -0.08 0.14 -0.75 4.35 3.68 2c36A1 LEU 268 HB2 0.02 -0.06 0.08 -0.04 1.64 1.64 2c36A1 LEU 268 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 2c36A1 LEU 268 HG 0.01 0.02 -0.17 -0.04 1.64 1.47 2c36A1 LEU 268 HD13 0.01 0.00 -0.11 -0.04 0.93 0.80 2c36A1 LEU 268 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2c36A1 ALA 269 H 0.02 0.01 0.01 -0.55 8.40 7.90 2c36A1 ALA 269 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 2c36A1 ALA 269 HB3 0.02 0.07 0.14 -0.04 1.41 1.59 2c36A1 PRO 270 HA 0.04 -0.00 0.32 -0.51 4.44 4.28 2c36A1 PRO 270 HB2 0.04 0.02 -0.20 -0.04 2.28 2.10 2c36A1 PRO 270 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 2c36A1 PRO 270 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 2c36A1 PRO 270 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 2c36A1 PRO 270 HD2 0.03 0.13 0.12 -0.04 3.68 3.92 2c36A1 PRO 270 HD3 0.03 0.06 0.17 -0.04 3.65 3.88 2c36A1 GLU 271 H 0.02 0.12 0.15 -0.55 8.60 8.34 2c36A1 GLU 271 HA 0.01 0.12 0.47 -0.75 4.29 4.14 2c36A1 GLU 271 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2c36A1 GLU 271 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 2c36A1 GLU 271 HG2 0.01 0.12 0.08 -0.04 2.34 2.51 2c36A1 GLU 271 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 2c36A1 ASP 272 H 0.02 0.06 -0.27 -0.55 8.40 7.66 2c36A1 ASP 272 HA 0.03 0.25 0.81 -0.75 4.63 4.97 2c36A1 ASP 272 HB2 0.01 0.06 -0.02 -0.04 2.71 2.71 2c36A1 ASP 272 HB3 0.02 -0.04 0.13 -0.04 2.70 2.77 2c36A1 PRO 273 HA 0.03 0.09 0.36 -0.51 4.44 4.40 2c36A1 PRO 273 HB2 0.02 0.02 -0.04 -0.04 2.28 2.23 2c36A1 PRO 273 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 2c36A1 PRO 273 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2c36A1 PRO 273 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 2c36A1 PRO 273 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 2c36A1 PRO 273 HD3 0.02 0.37 0.05 -0.04 3.65 4.05 2c36A1 GLU 274 H 0.03 0.13 -0.38 -0.55 8.60 7.84 2c36A1 GLU 274 HA 0.01 0.08 0.49 -0.75 4.29 4.12 2c36A1 GLU 274 HB2 -0.05 0.02 -0.00 -0.04 2.09 2.02 2c36A1 GLU 274 HB3 -0.14 0.04 0.09 -0.04 1.99 1.95 2c36A1 GLU 274 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.21 2c36A1 GLU 274 HG3 -0.77 0.09 0.04 -0.04 2.34 1.66 2c36A1 ASP 275 H 0.05 0.49 -0.31 -0.55 8.40 8.07 2c36A1 ASP 275 HA 0.10 0.12 0.48 -0.75 4.63 4.57 2c36A1 ASP 275 HB2 0.06 0.11 0.06 -0.04 2.71 2.90 2c36A1 ASP 275 HB3 0.10 -0.09 -0.03 -0.04 2.70 2.64 2c36A1 SER 276 H 0.05 0.49 -0.34 -0.55 8.46 8.12 2c36A1 SER 276 HA 0.07 0.04 0.81 -0.75 4.49 4.65 2c36A1 SER 276 HB2 0.04 0.10 0.08 -0.04 3.95 4.13 2c36A1 SER 276 HB3 0.03 -0.01 0.20 -0.04 3.93 4.10 2c36A1 ALA 277 H 0.06 0.24 -0.17 -0.55 8.40 7.98 2c36A1 ALA 277 HA -0.00 0.07 0.64 -0.75 4.34 4.29 2c36A1 ALA 277 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2c36A1 LEU 278 H -0.02 0.16 0.20 -0.55 8.37 8.17 2c36A1 LEU 278 HA -0.02 0.22 0.44 -0.75 4.35 4.24 2c36A1 LEU 278 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.57 2c36A1 LEU 278 HB3 -0.05 0.11 -0.13 -0.04 1.64 1.52 2c36A1 LEU 278 HG -0.06 -0.01 -0.16 -0.04 1.64 1.38 2c36A1 LEU 278 HD13 0.01 0.05 -0.22 -0.04 0.93 0.73 2c36A1 LEU 278 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.78 2c36A1 LEU 279 H -0.06 0.46 -0.03 -0.55 8.37 8.20 2c36A1 LEU 279 HA -0.09 0.00 0.43 -0.75 4.35 3.94 2c36A1 LEU 279 HB2 -0.06 0.14 -0.13 -0.04 1.64 1.55 2c36A1 LEU 279 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.51 2c36A1 LEU 279 HG -0.05 0.01 -0.53 -0.04 1.64 1.03 2c36A1 LEU 279 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.55 2c36A1 LEU 279 HD23 -0.05 0.01 -0.30 -0.04 0.89 0.50 2c36A1 GLU 280 H -0.07 0.12 0.13 -0.55 8.60 8.24 2c36A1 GLU 280 HA -0.05 0.11 0.52 -0.75 4.29 4.12 2c36A1 GLU 280 HB2 -0.05 0.02 0.20 -0.04 2.09 2.21 2c36A1 GLU 280 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 2c36A1 GLU 280 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 2c36A1 GLU 280 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.21 2c36A1 ASP 281 H -0.05 0.13 0.10 -0.55 8.40 8.03 2c36A1 ASP 281 HA -0.03 0.29 1.04 -0.75 4.63 5.17 2c36A1 ASP 281 HB2 -0.03 0.02 0.02 -0.04 2.71 2.68 2c36A1 ASP 281 HB3 -0.03 -0.02 -0.05 -0.04 2.70 2.56 2c36A1 PRO 282 HA -0.04 0.31 0.04 -0.51 4.44 4.24 2c36A1 PRO 282 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2c36A1 PRO 282 HB3 -0.03 0.04 0.18 -0.04 2.02 2.17 2c36A1 PRO 282 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.98 2c36A1 PRO 282 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 2c36A1 PRO 282 HD2 -0.02 -0.02 0.25 -0.04 3.68 3.85 2c36A1 PRO 282 HD3 -0.02 0.11 -0.39 -0.04 3.65 3.31 2c36A1 VAL 283 H -0.03 0.10 0.13 -0.55 8.24 7.89 2c36A1 VAL 283 HA -0.02 0.19 0.45 -0.75 4.13 3.99 2c36A1 VAL 283 HB -0.02 0.02 -0.06 -0.04 2.12 2.03 2c36A1 VAL 283 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.87 2c36A1 VAL 283 HG23 -0.02 -0.03 0.10 -0.04 0.95 0.96 2c36A1 GLY 284 H -0.03 0.04 -0.04 -0.55 8.43 7.84 2c36A1 GLY 284 HA2 -0.04 0.15 0.41 -0.51 4.01 4.02 2c36A1 GLY 284 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 2c36A1 THR 285 H -0.02 0.12 -0.00 -0.55 8.28 7.83 2c36A1 THR 285 HA -0.02 -0.05 0.35 -0.75 4.39 3.92 2c36A1 THR 285 HB -0.04 -0.09 -0.47 -0.04 4.32 3.68 2c36A1 THR 285 HG23 -0.03 0.04 -0.00 -0.04 1.22 1.19 2c36A1 VAL 286 H -0.02 0.35 -0.25 -0.55 8.24 7.77 2c36A1 VAL 286 HA 0.00 0.02 0.56 -0.75 4.13 3.96 2c36A1 VAL 286 HB -0.02 0.14 -0.08 -0.04 2.12 2.12 2c36A1 VAL 286 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 2c36A1 VAL 286 HG23 0.11 0.01 0.05 -0.04 0.95 1.07 2c36A1 ALA 287 H -0.01 0.13 0.21 -0.55 8.40 8.18 2c36A1 ALA 287 HA -0.00 0.13 0.69 -0.75 4.34 4.40 2c36A1 ALA 287 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 2c36A1 PRO 288 HA 0.01 0.08 0.62 -0.51 4.44 4.64 2c36A1 PRO 288 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 2c36A1 PRO 288 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2c36A1 PRO 288 HG2 0.02 -0.00 0.13 -0.04 2.03 2.15 2c36A1 PRO 288 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 2c36A1 PRO 288 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2c36A1 PRO 288 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2c36A1 GLN 289 H 0.03 0.23 0.26 -0.55 8.47 8.45 2c36A1 GLN 289 HA 0.04 0.12 0.64 -0.75 4.36 4.40 2c36A1 GLN 289 HB2 0.21 -0.02 -0.15 -0.04 2.15 2.15 2c36A1 GLN 289 HB3 0.07 0.00 0.10 -0.04 2.02 2.15 2c36A1 GLN 289 HG2 0.00 0.00 -0.81 -0.04 2.40 1.56 2c36A1 GLN 289 HG3 -0.04 0.02 -0.08 -0.04 2.39 2.24 2c36A1 GLN 289 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 2c36A1 GLN 289 HE22 0.00 0.09 -0.21 -0.04 7.69 7.53 2c36A1 ILE 290 H -0.01 0.18 0.12 -0.55 8.25 8.00 2c36A1 ILE 290 HA -0.40 0.18 0.65 -0.75 4.18 3.85 2c36A1 ILE 290 HB -0.25 0.02 0.08 -0.04 1.89 1.70 2c36A1 ILE 290 HG12 0.02 -0.08 -0.01 -0.04 1.49 1.39 2c36A1 ILE 290 HG13 -0.06 0.11 -0.22 -0.04 1.21 1.00 2c36A1 ILE 290 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 2c36A1 ILE 290 HD13 0.21 -0.01 -0.12 -0.04 0.88 0.92 2c36A1 PRO 291 HA -0.60 0.13 0.50 -0.51 4.44 3.96 2c36A1 PRO 291 HB2 -1.65 -0.06 0.04 -0.04 2.28 0.57 2c36A1 PRO 291 HB3 -0.88 0.09 0.11 -0.04 2.02 1.30 2c36A1 PRO 291 HG2 -2.91 0.02 0.00 -0.04 2.03 -0.90 2c36A1 PRO 291 HG3 -2.09 0.07 0.01 -0.04 2.03 -0.02 2c36A1 PRO 291 HD2 -1.59 0.07 0.16 -0.04 3.68 2.27 2c36A1 PRO 291 HD3 -1.40 0.16 0.17 -0.04 3.65 2.54 2c36A1 PRO 292 HA -0.05 0.14 0.20 -0.51 4.44 4.22 2c36A1 PRO 292 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 2c36A1 PRO 292 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2c36A1 PRO 292 HG2 -0.02 0.02 0.07 -0.04 2.03 2.05 2c36A1 PRO 292 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2c36A1 PRO 292 HD2 -0.15 0.19 0.25 -0.04 3.68 3.94 2c36A1 PRO 292 HD3 -0.03 0.15 0.27 -0.04 3.65 4.00 2c36A1 ASN 293 H -0.04 0.08 -0.31 -0.55 8.53 7.72 2c36A1 ASN 293 HA -0.02 0.16 0.72 -0.75 4.76 4.87 2c36A1 ASN 293 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 2c36A1 ASN 293 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 2c36A1 ASN 293 HD21 0.27 0.38 0.07 -0.04 7.03 7.72 2c36A1 ASN 293 HD22 0.12 -0.09 -0.01 -0.04 7.74 7.72 2c36A1 TRP 294 H 0.09 0.47 -0.19 -0.55 7.97 7.80 2c36A1 TRP 294 HA -0.24 0.05 0.55 -0.75 4.62 4.22 2c36A1 TRP 294 HB2 -0.20 0.16 0.04 -0.04 3.23 3.18 2c36A1 TRP 294 HB3 -0.12 0.01 -0.05 -0.04 3.23 3.04 2c36A1 TRP 294 HD1 -0.18 -0.12 -0.33 -0.04 7.22 6.54 2c36A1 TRP 294 HE1 -0.16 0.36 -0.29 -0.04 10.20 10.07 2c36A1 TRP 294 HE3 -1.20 0.03 -0.03 -0.04 7.59 6.35 2c36A1 TRP 294 HZ2 -0.18 0.05 -0.29 -0.04 7.44 6.98 2c36A1 TRP 294 HZ3 -0.73 0.04 -0.01 -0.04 7.13 6.39 2c36A1 TRP 294 HH2 -0.25 -0.00 0.06 -0.04 7.19 6.96 2c36A1 HIS 295 H 0.08 0.13 0.17 -0.55 8.41 8.24 2c36A1 HIS 295 HA 0.14 0.14 0.87 -0.75 4.63 5.03 2c36A1 HIS 295 HB2 0.04 -0.05 0.07 -0.04 3.26 3.27 2c36A1 HIS 295 HB3 0.05 0.08 0.03 -0.04 3.20 3.32 2c36A1 HIS 295 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.90 2c36A1 HIS 295 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.66 2c36A1 ILE 296 H 0.17 0.10 0.10 -0.55 8.25 8.08 2c36A1 ILE 296 HA -0.15 0.08 0.62 -0.75 4.18 3.97 2c36A1 ILE 296 HB -0.11 0.14 0.15 -0.04 1.89 2.04 2c36A1 ILE 296 HG12 0.08 -0.13 0.06 -0.04 1.49 1.45 2c36A1 ILE 296 HG13 0.03 0.23 -0.17 -0.04 1.21 1.27 2c36A1 ILE 296 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 2c36A1 ILE 296 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 2c36A1 PRO 297 HA -0.02 -0.07 0.40 -0.51 4.44 4.25 2c36A1 PRO 297 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2c36A1 PRO 297 HB3 -0.19 -0.02 0.04 -0.04 2.02 1.80 2c36A1 PRO 297 HG2 -0.16 0.12 -0.19 -0.04 2.03 1.77 2c36A1 PRO 297 HG3 -0.15 0.00 -0.06 -0.04 2.03 1.78 2c36A1 PRO 297 HD2 -0.14 0.24 0.21 -0.04 3.68 3.95 2c36A1 PRO 297 HD3 -0.34 0.02 0.12 -0.04 3.65 3.41 2c36A1 SER 298 H 0.04 0.01 0.13 -0.55 8.46 8.09 2c36A1 SER 298 HA 0.09 0.23 0.77 -0.75 4.49 4.83 2c36A1 SER 298 HB2 0.03 0.20 -0.09 -0.04 3.95 4.04 2c36A1 SER 298 HB3 0.01 -0.07 0.11 -0.04 3.93 3.93 2c36A1 ILE 299 H 0.03 0.14 0.15 -0.55 8.25 8.02 2c36A1 ILE 299 HA 0.08 0.25 0.43 -0.75 4.18 4.19 2c36A1 ILE 299 HB 0.02 0.03 0.13 -0.04 1.89 2.02 2c36A1 ILE 299 HG12 0.00 -0.03 0.09 -0.04 1.49 1.51 2c36A1 ILE 299 HG13 0.00 0.03 -0.13 -0.04 1.21 1.07 2c36A1 ILE 299 HG23 0.00 0.01 0.02 -0.04 0.93 0.92 2c36A1 ILE 299 HD13 -0.00 0.00 -0.00 -0.04 0.88 0.83 2c36A1 GLN 300 H 0.02 -0.00 -0.28 -0.55 8.47 7.67 2c36A1 GLN 300 HA 0.00 0.06 0.42 -0.75 4.36 4.08 2c36A1 GLN 300 HB2 -0.02 0.02 -0.09 -0.04 2.15 2.02 2c36A1 GLN 300 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 2c36A1 GLN 300 HG2 -0.03 0.04 0.01 -0.04 2.40 2.37 2c36A1 GLN 300 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 2c36A1 GLN 300 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 2c36A1 GLN 300 HE22 -0.02 0.09 -0.04 -0.04 7.69 7.68 2c36A1 ASP 301 H 0.06 0.18 -0.28 -0.55 8.40 7.81 2c36A1 ASP 301 HA -0.03 0.15 0.78 -0.75 4.63 4.77 2c36A1 ASP 301 HB2 -0.15 0.05 0.00 -0.04 2.71 2.58 2c36A1 ASP 301 HB3 -0.21 0.09 -0.28 -0.04 2.70 2.27 2c36A1 ALA 302 H 0.01 0.19 0.20 -0.55 8.40 8.24 2c36A1 ALA 302 HA 0.07 0.08 0.51 -0.75 4.34 4.24 2c36A1 ALA 302 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2c36A1 ALA 303 H 0.06 0.10 0.21 -0.55 8.40 8.22 2c36A1 ALA 303 HA 0.22 0.12 0.50 -0.75 4.34 4.42 2c36A1 ALA 303 HB3 0.02 -0.02 0.11 -0.04 1.41 1.47 2c36A1 THR 304 H 0.03 -0.02 0.09 -0.55 8.28 7.84 2c36A1 THR 304 HA 0.01 0.50 0.61 -0.75 4.39 4.76 2c36A1 THR 304 HB -0.01 0.18 0.16 -0.04 4.32 4.60 2c36A1 THR 304 HG23 0.04 0.01 -0.17 -0.04 1.22 1.06 2c36A1 PRO 305 HA -0.21 0.17 0.52 -0.51 4.44 4.41 2c36A1 PRO 305 HB2 -1.01 0.01 -0.08 -0.04 2.28 1.16 2c36A1 PRO 305 HB3 -0.30 0.06 0.03 -0.04 2.02 1.77 2c36A1 PRO 305 HG2 -0.38 0.01 0.02 -0.04 2.03 1.65 2c36A1 PRO 305 HG3 -0.22 0.07 -0.05 -0.04 2.03 1.79 2c36A1 PRO 305 HD2 -0.67 0.04 0.18 -0.04 3.68 3.19 2c36A1 PRO 305 HD3 -0.16 0.52 0.32 -0.04 3.65 4.29 2c36A1 TYR 306 H -0.33 -0.01 -0.29 -0.55 8.29 7.11 2c36A1 TYR 306 HA 0.01 0.27 0.82 -0.75 4.56 4.91 2c36A1 TYR 306 HB2 0.01 -0.02 -0.05 -0.04 3.06 2.96 2c36A1 TYR 306 HB3 0.01 0.03 0.07 -0.04 2.98 3.05 2c36A1 TYR 306 HD2 0.01 0.03 -0.09 -0.04 7.15 7.06 2c36A1 TYR 306 HE2 0.02 0.05 -0.04 -0.04 6.85 6.83 2c36A1 CYS 307 H 0.02 0.02 -0.26 -0.55 8.50 7.73 2c36A1 CYS 307 HA 0.04 0.18 0.22 -0.75 4.58 4.26 2c36A1 CYS 307 HB2 0.03 0.01 0.06 -0.04 2.97 3.03 2c36A1 CYS 307 HB3 0.06 0.19 -0.01 -0.04 2.97 3.17