============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 1 0.840 82.254 101.358 21.504 -99.200 -91.000 PHE 5 1.000 78.523 96.500 29.044 -99.200 -91.000 PHE 33 1.000 92.774 102.624 40.408 -99.200 -91.000 TRP 39 1.040 85.258 95.147 31.718 -99.200 -91.000 TRP6 39 1.020 86.572 95.349 29.764 -99.200 -91.000 PHE 40 1.000 77.179 100.517 32.857 -99.200 -91.000 TYR 49 0.840 85.348 114.898 54.755 -99.200 -91.000 PHE 59 1.000 77.136 104.021 67.143 -99.200 -91.000 TRP 64 1.040 67.132 101.041 60.668 -99.200 -91.000 TRP6 64 1.020 67.574 100.689 58.371 -99.200 -91.000 PHE 65 1.000 71.790 95.341 58.088 -99.200 -91.000 PHE 66 1.000 73.140 94.828 67.532 -99.200 -91.000 TRP 71 1.040 61.855 91.303 65.901 -99.200 -91.000 TRP6 71 1.020 60.996 90.657 68.013 -99.200 -91.000 PHE 72 1.000 64.319 90.872 60.439 -99.200 -91.000 TRP 73 1.040 70.780 86.813 63.636 -99.200 -91.000 TRP6 73 1.020 71.439 84.612 63.073 -99.200 -91.000 TYR 74 0.840 63.076 86.602 70.870 -99.200 -91.000 TRP 78 1.040 68.783 83.494 70.078 -99.200 -91.000 TRP6 78 1.020 69.380 85.720 69.558 -99.200 -91.000 PHE 83 1.000 69.207 86.038 59.969 -99.200 -91.000 PHE 88 1.000 64.311 87.060 51.247 -99.200 -91.000 PHE 89 1.000 58.456 83.939 54.239 -99.200 -91.000 PHE 90 1.000 63.200 85.566 60.628 -99.200 -91.000 TYR 99 0.840 52.041 99.531 74.413 -99.200 -91.000 PHE 103 1.000 59.101 108.226 72.488 -99.200 -91.000 TRP 113 1.040 58.854 100.054 64.103 -99.200 -91.000 TRP6 113 1.020 58.277 102.325 64.429 -99.200 -91.000 PHE 118 1.000 67.810 108.138 68.859 -99.200 -91.000 PHE 119 1.000 70.430 103.133 67.640 -99.200 -91.000 PHE 121 1.000 64.645 112.100 63.065 -99.200 -91.000 TRP 125 1.040 66.194 113.856 59.523 -99.200 -91.000 TRP6 125 1.020 65.758 115.603 57.986 -99.200 -91.000 TRP 127 1.040 74.264 110.007 53.311 -99.200 -91.000 TRP6 127 1.020 76.316 108.866 53.632 -99.200 -91.000 TRP 128 1.040 69.451 116.995 53.735 -99.200 -91.000 TRP6 128 1.020 69.764 119.017 54.916 -99.200 -91.000 TYR 132 0.840 74.071 122.993 53.100 -99.200 -91.000 HIS 143 0.900 71.868 123.031 42.225 -99.200 -91.000 TRP 146 1.040 68.430 123.080 48.043 -99.200 -91.000 TRP6 146 1.020 68.481 123.159 50.414 -99.200 -91.000 PHE 148 1.000 69.349 112.180 51.481 -99.200 -91.000 TRP 153 1.040 57.214 115.283 51.310 -99.200 -91.000 TRP6 153 1.020 56.177 116.360 53.139 -99.200 -91.000 TRP 155 1.040 62.597 107.587 56.431 -99.200 -91.000 TRP6 155 1.020 63.811 109.196 57.669 -99.200 -91.000 PHE 160 1.000 60.619 108.926 62.008 -99.200 -91.000 TRP 169 1.040 55.353 106.090 68.395 -99.200 -91.000 TRP6 169 1.020 56.355 107.643 66.921 -99.200 -91.000 TYR 175 0.840 62.261 99.803 60.873 -99.200 -91.000 PHE 178 1.000 58.669 87.781 51.085 -99.200 -91.000 HIS 180 0.900 59.021 96.972 52.278 -99.200 -91.000 TRP 183 1.040 52.305 99.945 56.773 -99.200 -91.000 TRP6 183 1.020 52.456 101.761 55.254 -99.200 -91.000 PHE 187 1.000 48.511 104.474 53.486 -99.200 -91.000 HIS 191 0.900 44.549 105.078 54.258 -99.200 -91.000 PHE 195 1.000 46.074 101.493 40.810 -99.200 -91.000 TYR 196 0.840 39.040 105.011 42.417 -99.200 -91.000 PHE 199 1.000 48.598 116.003 45.794 -99.200 -91.000 HIS 200 0.900 49.601 105.472 44.116 -99.200 -91.000 PHE 206 1.000 55.507 114.596 38.352 -99.200 -91.000 TYR 208 0.840 54.229 104.236 35.131 -99.200 -91.000 PHE 214 1.000 69.518 109.004 34.209 -99.200 -91.000 HIS 217 0.900 70.714 113.830 29.878 -99.200 -91.000 PHE 227 1.000 78.949 114.245 16.922 -99.200 -91.000 PHE 249 1.000 66.355 112.041 18.423 -99.200 -91.000 TRP 250 1.040 65.707 114.594 22.437 -99.200 -91.000 TRP6 250 1.020 64.123 112.842 22.501 -99.200 -91.000 TRP 252 1.040 65.344 119.181 13.209 -99.200 -91.000 TRP6 252 1.020 67.214 118.390 11.982 -99.200 -91.000 PHE 256 1.000 59.130 119.909 24.233 -99.200 -91.000 HIS 264 0.900 72.382 117.664 32.890 -99.200 -91.000 TRP 266 1.040 63.115 120.319 30.741 -99.200 -91.000 TRP6 266 1.020 60.754 120.347 30.823 -99.200 -91.000 TRP 269 1.040 62.677 121.358 39.348 -99.200 -91.000 TRP6 269 1.020 61.603 121.721 41.426 -99.200 -91.000 TRP 292 1.040 43.084 108.686 48.950 -99.200 -91.000 TRP6 292 1.020 43.202 111.033 48.693 -99.200 -91.000 TYR 293 0.840 34.141 104.665 44.635 -99.200 -91.000 TRP 295 1.040 39.015 113.956 47.990 -99.200 -91.000 TRP6 295 1.020 39.978 114.237 45.852 -99.200 -91.000 HIS 299 0.900 38.688 117.083 42.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ds8M1 TYR 3 HA 0.01 -0.12 0.26 -0.75 4.56 3.96 1ds8M1 TYR 3 HB2 0.01 0.01 0.07 -0.04 3.06 3.11 1ds8M1 TYR 3 HB3 -0.01 0.03 0.09 -0.04 2.98 3.04 1ds8M1 TYR 3 HD2 0.01 0.04 -0.00 -0.04 7.15 7.16 1ds8M1 TYR 3 HE2 0.05 0.14 0.02 -0.04 6.85 7.02 1ds8M1 GLN 4 H -0.30 0.05 0.13 -0.55 8.47 7.81 1ds8M1 GLN 4 HA -0.22 0.27 0.76 -0.75 4.36 4.42 1ds8M1 GLN 4 HB2 -0.18 -0.10 0.06 -0.04 2.15 1.89 1ds8M1 GLN 4 HB3 -0.16 0.05 0.08 -0.04 2.02 1.95 1ds8M1 GLN 4 HG2 -0.07 -0.02 -0.03 -0.04 2.40 2.24 1ds8M1 GLN 4 HG3 -0.07 -0.00 -0.00 -0.04 2.39 2.28 1ds8M1 GLN 4 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 1ds8M1 GLN 4 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.52 1ds8M1 ASN 5 H -1.63 0.03 -0.05 -0.55 8.53 6.33 1ds8M1 ASN 5 HA -0.66 0.06 0.23 -0.75 4.76 3.64 1ds8M1 ASN 5 HB2 -0.31 -0.01 -0.27 -0.04 2.88 2.25 1ds8M1 ASN 5 HB3 -0.23 0.24 0.13 -0.04 2.79 2.89 1ds8M1 ASN 5 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 1ds8M1 ASN 5 HD22 -0.08 0.04 0.05 -0.04 7.74 7.71 1ds8M1 ILE 6 H -0.28 -0.08 -0.10 -0.55 8.25 7.24 1ds8M1 ILE 6 HA -0.25 0.17 0.62 -0.75 4.18 3.98 1ds8M1 ILE 6 HB -0.28 -0.06 0.03 -0.04 1.89 1.53 1ds8M1 ILE 6 HG12 -0.19 -0.13 -0.16 -0.04 1.49 0.96 1ds8M1 ILE 6 HG13 -0.14 -0.01 -0.03 -0.04 1.21 0.99 1ds8M1 ILE 6 HG23 -0.45 0.00 -0.04 -0.04 0.93 0.40 1ds8M1 ILE 6 HD13 -0.16 0.04 -0.10 -0.04 0.88 0.62 1ds8M1 PHE 7 H 0.07 -0.03 0.09 -0.55 8.34 7.91 1ds8M1 PHE 7 HA 0.25 0.38 0.85 -0.75 4.62 5.34 1ds8M1 PHE 7 HB2 0.11 -0.12 0.03 -0.04 3.15 3.13 1ds8M1 PHE 7 HB3 0.18 0.11 -0.01 -0.04 3.06 3.30 1ds8M1 PHE 7 HD2 0.21 0.05 -0.10 -0.04 7.28 7.39 1ds8M1 PHE 7 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.25 1ds8M1 PHE 7 HZ -0.08 -0.03 -0.05 -0.04 7.32 7.12 1ds8M1 SER 8 H 0.49 0.71 0.23 -0.55 8.46 9.35 1ds8M1 SER 8 HA 0.34 -0.02 0.49 -0.75 4.49 4.55 1ds8M1 SER 8 HB2 0.28 0.07 0.05 -0.04 3.95 4.32 1ds8M1 SER 8 HB3 0.16 -0.04 -0.08 -0.04 3.93 3.93 1ds8M1 GLN 9 H 0.14 0.09 0.18 -0.55 8.47 8.33 1ds8M1 GLN 9 HA 0.19 0.12 0.56 -0.75 4.36 4.47 1ds8M1 GLN 9 HB2 -0.12 -0.04 0.16 -0.04 2.15 2.11 1ds8M1 GLN 9 HB3 -0.05 0.01 0.02 -0.04 2.02 1.96 1ds8M1 GLN 9 HG2 -0.09 0.02 0.04 -0.04 2.40 2.32 1ds8M1 GLN 9 HG3 -0.48 0.01 0.07 -0.04 2.39 1.95 1ds8M1 GLN 9 HE21 -0.22 0.01 0.02 -0.04 6.97 6.74 1ds8M1 GLN 9 HE22 -0.14 -0.00 0.02 -0.04 7.69 7.53 1ds8M1 VAL 10 H 0.08 0.12 0.03 -0.55 8.24 7.93 1ds8M1 VAL 10 HA 0.11 0.18 0.85 -0.75 4.13 4.52 1ds8M1 VAL 10 HB 0.03 0.02 -0.13 -0.04 2.12 1.99 1ds8M1 VAL 10 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1ds8M1 VAL 10 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.83 1ds8M1 GLN 11 H -0.14 0.15 0.07 -0.55 8.47 8.01 1ds8M1 GLN 11 HA -0.12 0.17 0.75 -0.75 4.36 4.40 1ds8M1 GLN 11 HB2 -0.39 -0.04 0.04 -0.04 2.15 1.72 1ds8M1 GLN 11 HB3 -0.25 -0.00 -0.10 -0.04 2.02 1.62 1ds8M1 GLN 11 HG2 -0.32 0.19 -0.11 -0.04 2.40 2.12 1ds8M1 GLN 11 HG3 -0.82 -0.01 -0.24 -0.04 2.39 1.28 1ds8M1 GLN 11 HE21 -1.64 0.35 0.02 -0.04 6.97 5.65 1ds8M1 GLN 11 HE22 -3.47 0.01 -0.18 -0.04 7.69 4.00 1ds8M1 VAL 12 H -0.07 0.26 0.18 -0.55 8.24 8.05 1ds8M1 VAL 12 HA -0.07 0.14 0.81 -0.75 4.13 4.26 1ds8M1 VAL 12 HB -0.03 0.02 0.00 -0.04 2.12 2.06 1ds8M1 VAL 12 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 1ds8M1 VAL 12 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1ds8M1 ARG 13 H -0.08 0.24 0.13 -0.55 8.46 8.20 1ds8M1 ARG 13 HA -0.08 0.15 0.88 -0.75 4.34 4.54 1ds8M1 ARG 13 HB2 -0.16 -0.01 -0.24 -0.04 1.90 1.45 1ds8M1 ARG 13 HB3 -0.19 -0.01 -0.02 -0.04 1.80 1.55 1ds8M1 ARG 13 HG2 -0.39 0.17 -0.18 -0.04 1.67 1.22 1ds8M1 ARG 13 HG3 -0.38 -0.04 0.04 -0.04 1.67 1.25 1ds8M1 ARG 13 HD2 -0.44 -0.01 -0.10 -0.04 3.22 2.63 1ds8M1 ARG 13 HD3 -1.40 -0.00 -0.07 -0.04 3.22 1.70 1ds8M1 GLY 14 H -0.08 0.19 0.09 -0.55 8.43 8.08 1ds8M1 GLY 14 HA2 -0.08 0.17 0.77 -0.51 4.01 4.36 1ds8M1 GLY 14 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 1ds8M1 PRO 15 HA -0.01 -0.02 0.42 -0.51 4.44 4.32 1ds8M1 PRO 15 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1ds8M1 PRO 15 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1ds8M1 PRO 15 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1ds8M1 PRO 15 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1ds8M1 PRO 15 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 1ds8M1 PRO 15 HD3 -0.03 0.12 0.22 -0.04 3.65 3.91 1ds8M1 ALA 16 H 0.12 0.05 0.17 -0.55 8.40 8.19 1ds8M1 ALA 16 HA 0.38 0.02 0.38 -0.75 4.34 4.37 1ds8M1 ALA 16 HB3 0.19 0.02 0.04 -0.04 1.41 1.62 1ds8M1 ASP 17 H 0.06 0.14 0.16 -0.55 8.40 8.21 1ds8M1 ASP 17 HA 0.02 0.10 0.75 -0.75 4.63 4.75 1ds8M1 ASP 17 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 1ds8M1 ASP 17 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 1ds8M1 LEU 18 H 0.01 0.17 0.15 -0.55 8.37 8.15 1ds8M1 LEU 18 HA -0.00 0.15 0.56 -0.75 4.35 4.29 1ds8M1 LEU 18 HB2 0.00 0.01 0.05 -0.04 1.64 1.65 1ds8M1 LEU 18 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 1ds8M1 LEU 18 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 1ds8M1 LEU 18 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1ds8M1 LEU 18 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 1ds8M1 GLY 19 H -0.01 -0.09 -0.20 -0.55 8.43 7.58 1ds8M1 GLY 19 HA2 -0.02 -0.07 0.26 -0.51 4.01 3.67 1ds8M1 GLY 19 HA3 -0.02 0.22 0.47 -0.51 4.01 4.17 1ds8M1 MET 20 H -0.03 0.07 0.11 -0.55 8.47 8.07 1ds8M1 MET 20 HA -0.02 0.02 0.45 -0.75 4.52 4.22 1ds8M1 MET 20 HB2 -0.04 0.04 0.03 -0.04 2.15 2.14 1ds8M1 MET 20 HB3 -0.03 -0.03 0.03 -0.04 2.03 1.95 1ds8M1 MET 20 HG2 -0.03 -0.04 0.07 -0.04 2.63 2.60 1ds8M1 MET 20 HG3 -0.04 0.03 0.04 -0.04 2.56 2.55 1ds8M1 MET 20 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 1ds8M1 THR 21 H -0.02 0.01 0.17 -0.55 8.28 7.89 1ds8M1 THR 21 HA -0.01 0.23 0.76 -0.75 4.39 4.61 1ds8M1 THR 21 HB -0.01 -0.12 0.21 -0.04 4.32 4.35 1ds8M1 THR 21 HG23 -0.01 0.08 -0.07 -0.04 1.22 1.18 1ds8M1 GLU 22 H -0.02 -0.02 0.16 -0.55 8.60 8.17 1ds8M1 GLU 22 HA -0.03 0.01 0.36 -0.75 4.29 3.87 1ds8M1 GLU 22 HB2 -0.05 -0.09 -0.39 -0.04 2.09 1.52 1ds8M1 GLU 22 HB3 -0.06 0.19 0.40 -0.04 1.99 2.49 1ds8M1 GLU 22 HG2 -0.06 0.13 -0.01 -0.04 2.34 2.36 1ds8M1 GLU 22 HG3 -0.05 0.01 0.00 -0.04 2.34 2.26 1ds8M1 ASP 23 H -0.05 0.49 0.32 -0.55 8.40 8.62 1ds8M1 ASP 23 HA -0.02 0.15 0.83 -0.75 4.63 4.83 1ds8M1 ASP 23 HB2 -0.05 0.10 0.21 -0.04 2.71 2.92 1ds8M1 ASP 23 HB3 -0.03 -0.08 0.23 -0.04 2.70 2.78 1ds8M1 VAL 24 H -0.04 0.55 -0.13 -0.55 8.24 8.07 1ds8M1 VAL 24 HA -0.04 0.02 0.66 -0.75 4.13 4.02 1ds8M1 VAL 24 HB -0.14 -0.10 0.01 -0.04 2.12 1.84 1ds8M1 VAL 24 HG13 -0.08 0.17 -0.06 -0.04 0.97 0.96 1ds8M1 VAL 24 HG23 0.09 -0.01 -0.34 -0.04 0.95 0.65 1ds8M1 ASN 25 H 0.13 0.10 0.13 -0.55 8.53 8.34 1ds8M1 ASN 25 HA 0.04 0.14 0.55 -0.75 4.76 4.73 1ds8M1 ASN 25 HB2 0.08 0.09 0.16 -0.04 2.88 3.16 1ds8M1 ASN 25 HB3 0.16 -0.06 0.24 -0.04 2.79 3.10 1ds8M1 ASN 25 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1ds8M1 ASN 25 HD22 0.03 0.01 0.05 -0.04 7.74 7.78 1ds8M1 LEU 26 H 0.03 0.39 0.21 -0.55 8.37 8.45 1ds8M1 LEU 26 HA 0.04 0.09 0.26 -0.75 4.35 3.98 1ds8M1 LEU 26 HB2 0.00 -0.04 0.11 -0.04 1.64 1.68 1ds8M1 LEU 26 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 1ds8M1 LEU 26 HG 0.01 0.05 0.02 -0.04 1.64 1.67 1ds8M1 LEU 26 HD13 0.02 0.08 -0.03 -0.04 0.93 0.96 1ds8M1 LEU 26 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1ds8M1 ALA 27 H -0.01 -0.01 -0.55 -0.55 8.40 7.27 1ds8M1 ALA 27 HA -0.04 0.15 0.46 -0.75 4.34 4.16 1ds8M1 ALA 27 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1ds8M1 ASN 28 H -0.12 0.52 -0.14 -0.55 8.53 8.24 1ds8M1 ASN 28 HA -0.24 0.18 0.61 -0.75 4.76 4.55 1ds8M1 ASN 28 HB2 -0.80 0.10 0.03 -0.04 2.88 2.17 1ds8M1 ASN 28 HB3 -0.93 -0.15 -0.15 -0.04 2.79 1.52 1ds8M1 ASN 28 HD21 -0.09 -0.05 -0.03 -0.04 7.03 6.82 1ds8M1 ASN 28 HD22 -0.17 0.17 -0.04 -0.04 7.74 7.66 1ds8M1 ARG 29 H -0.12 0.31 -0.48 -0.55 8.46 7.62 1ds8M1 ARG 29 HA -0.11 0.03 0.75 -0.75 4.34 4.25 1ds8M1 ARG 29 HB2 0.03 -0.13 0.01 -0.04 1.90 1.77 1ds8M1 ARG 29 HB3 -0.02 0.13 0.08 -0.04 1.80 1.95 1ds8M1 ARG 29 HG2 0.01 0.09 -0.09 -0.04 1.67 1.64 1ds8M1 ARG 29 HG3 0.02 -0.03 -0.20 -0.04 1.67 1.42 1ds8M1 ARG 29 HD2 0.07 -0.04 -0.19 -0.04 3.22 3.02 1ds8M1 ARG 29 HD3 0.19 -0.13 -0.16 -0.04 3.22 3.08 1ds8M1 SER 30 H -0.05 0.59 0.32 -0.55 8.46 8.78 1ds8M1 SER 30 HA -0.05 0.09 0.46 -0.75 4.49 4.24 1ds8M1 SER 30 HB2 -0.03 -0.08 0.22 -0.04 3.95 4.02 1ds8M1 SER 30 HB3 -0.04 0.01 0.17 -0.04 3.93 4.04 1ds8M1 GLY 31 H -0.02 0.06 0.16 -0.55 8.43 8.08 1ds8M1 GLY 31 HA2 -0.01 0.18 0.74 -0.51 4.01 4.42 1ds8M1 GLY 31 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 1ds8M1 VAL 32 H -0.01 0.08 0.11 -0.55 8.24 7.88 1ds8M1 VAL 32 HA -0.05 0.00 0.39 -0.75 4.13 3.72 1ds8M1 VAL 32 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 1ds8M1 VAL 32 HG13 -0.11 0.10 -0.13 -0.04 0.97 0.79 1ds8M1 VAL 32 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1ds8M1 GLY 33 H -0.09 0.40 0.19 -0.55 8.43 8.38 1ds8M1 GLY 33 HA2 -0.02 0.06 0.52 -0.51 4.01 4.05 1ds8M1 GLY 33 HA3 -0.06 -0.04 0.31 -0.51 4.01 3.71 1ds8M1 PRO 34 HA 0.10 0.13 0.60 -0.51 4.44 4.76 1ds8M1 PRO 34 HB2 0.05 0.06 0.04 -0.04 2.28 2.38 1ds8M1 PRO 34 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 1ds8M1 PRO 34 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.93 1ds8M1 PRO 34 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 1ds8M1 PRO 34 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1ds8M1 PRO 34 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 1ds8M1 PHE 35 H 0.28 0.14 0.16 -0.55 8.34 8.37 1ds8M1 PHE 35 HA -0.02 0.32 0.79 -0.75 4.62 4.96 1ds8M1 PHE 35 HB2 -0.03 -0.03 0.08 -0.04 3.15 3.13 1ds8M1 PHE 35 HB3 -0.04 -0.03 -0.17 -0.04 3.06 2.77 1ds8M1 PHE 35 HD2 -0.03 -0.06 -0.11 -0.04 7.28 7.04 1ds8M1 PHE 35 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.29 1ds8M1 PHE 35 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.19 1ds8M1 SER 36 H 0.04 0.84 0.26 -0.55 8.46 9.05 1ds8M1 SER 36 HA 0.05 0.15 0.97 -0.75 4.49 4.91 1ds8M1 SER 36 HB2 0.02 0.11 0.02 -0.04 3.95 4.06 1ds8M1 SER 36 HB3 0.03 0.10 0.22 -0.04 3.93 4.23 1ds8M1 THR 37 H 0.02 0.27 0.13 -0.55 8.28 8.15 1ds8M1 THR 37 HA -0.18 0.10 0.38 -0.75 4.39 3.94 1ds8M1 THR 37 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 1ds8M1 THR 37 HG23 -0.21 0.02 -0.09 -0.04 1.22 0.91 1ds8M1 LEU 38 H 0.06 0.05 -0.14 -0.55 8.37 7.79 1ds8M1 LEU 38 HA 0.40 0.12 0.35 -0.75 4.35 4.46 1ds8M1 LEU 38 HB2 0.12 0.01 0.08 -0.04 1.64 1.81 1ds8M1 LEU 38 HB3 0.09 -0.05 0.05 -0.04 1.64 1.69 1ds8M1 LEU 38 HG 0.13 0.04 -0.20 -0.04 1.64 1.57 1ds8M1 LEU 38 HD13 0.15 0.01 0.01 -0.04 0.93 1.06 1ds8M1 LEU 38 HD23 0.06 0.01 -0.03 -0.04 0.89 0.88 1ds8M1 LEU 39 H 0.07 0.04 -0.24 -0.55 8.37 7.69 1ds8M1 LEU 39 HA 0.16 0.05 0.43 -0.75 4.35 4.24 1ds8M1 LEU 39 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 1ds8M1 LEU 39 HB3 0.08 0.13 -0.00 -0.04 1.64 1.80 1ds8M1 LEU 39 HG 0.05 -0.12 0.03 -0.04 1.64 1.56 1ds8M1 LEU 39 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1ds8M1 LEU 39 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 1ds8M1 GLY 40 H -0.04 0.32 -0.40 -0.55 8.43 7.77 1ds8M1 GLY 40 HA2 -0.02 0.20 0.15 -0.51 4.01 3.83 1ds8M1 GLY 40 HA3 -0.19 -0.07 0.24 -0.51 4.01 3.48 1ds8M1 TRP 41 H 0.09 0.32 -0.53 -0.55 7.97 7.30 1ds8M1 TRP 41 HA 0.14 0.02 0.46 -0.75 4.62 4.48 1ds8M1 TRP 41 HB2 0.11 0.13 0.11 -0.04 3.23 3.54 1ds8M1 TRP 41 HB3 0.11 -0.07 0.03 -0.04 3.23 3.26 1ds8M1 TRP 41 HD1 -0.00 -0.01 0.10 -0.04 7.22 7.27 1ds8M1 TRP 41 HE1 -0.01 -0.11 -0.12 -0.04 10.20 9.92 1ds8M1 TRP 41 HE3 0.09 0.07 0.02 -0.04 7.59 7.73 1ds8M1 TRP 41 HZ2 -0.01 -0.06 -0.04 -0.04 7.44 7.30 1ds8M1 TRP 41 HZ3 0.03 0.17 -0.22 -0.04 7.13 7.07 1ds8M1 TRP 41 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1ds8M1 PHE 42 H 0.45 0.30 -0.15 -0.55 8.34 8.38 1ds8M1 PHE 42 HA 0.26 0.20 0.89 -0.75 4.62 5.22 1ds8M1 PHE 42 HB2 0.32 -0.06 0.06 -0.04 3.15 3.43 1ds8M1 PHE 42 HB3 0.15 -0.00 0.08 -0.04 3.06 3.24 1ds8M1 PHE 42 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 1ds8M1 PHE 42 HE2 -0.21 -0.03 0.02 -0.04 7.38 7.11 1ds8M1 PHE 42 HZ -0.11 -0.04 0.02 -0.04 7.32 7.14 1ds8M1 GLY 43 H 0.20 0.72 0.10 -0.55 8.43 8.90 1ds8M1 GLY 43 HA2 -0.02 0.12 0.58 -0.51 4.01 4.18 1ds8M1 GLY 43 HA3 0.03 -0.08 0.35 -0.51 4.01 3.79 1ds8M1 ASN 44 H 0.02 0.08 0.11 -0.55 8.53 8.18 1ds8M1 ASN 44 HA 0.02 0.08 0.53 -0.75 4.76 4.63 1ds8M1 ASN 44 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 1ds8M1 ASN 44 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 1ds8M1 ASN 44 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 1ds8M1 ASN 44 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1ds8M1 ALA 45 H 0.05 0.10 0.19 -0.55 8.40 8.20 1ds8M1 ALA 45 HA 0.02 0.18 0.67 -0.75 4.34 4.45 1ds8M1 ALA 45 HB3 0.13 -0.03 -0.02 -0.04 1.41 1.44 1ds8M1 GLN 46 H -0.05 -0.01 0.02 -0.55 8.47 7.87 1ds8M1 GLN 46 HA -0.95 0.06 0.43 -0.75 4.36 3.15 1ds8M1 GLN 46 HB2 -0.32 -0.08 0.10 -0.04 2.15 1.81 1ds8M1 GLN 46 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.85 1ds8M1 GLN 46 HG2 -0.34 0.27 -0.37 -0.04 2.40 1.92 1ds8M1 GLN 46 HG3 -0.83 -0.04 -0.04 -0.04 2.39 1.44 1ds8M1 GLN 46 HE21 -0.05 0.31 0.19 -0.04 6.97 7.37 1ds8M1 GLN 46 HE22 -0.12 0.77 0.15 -0.04 7.69 8.46 1ds8M1 LEU 47 H -0.42 0.37 0.17 -0.55 8.37 7.94 1ds8M1 LEU 47 HA -0.11 0.09 0.85 -0.75 4.35 4.42 1ds8M1 LEU 47 HB2 -0.13 0.40 0.20 -0.04 1.64 2.07 1ds8M1 LEU 47 HB3 -0.07 -0.10 0.02 -0.04 1.64 1.44 1ds8M1 LEU 47 HG -0.04 -0.06 0.01 -0.04 1.64 1.51 1ds8M1 LEU 47 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 1ds8M1 LEU 47 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1ds8M1 GLY 48 H -0.06 0.09 0.07 -0.55 8.43 7.98 1ds8M1 GLY 48 HA2 -0.04 0.07 0.09 -0.51 4.01 3.63 1ds8M1 GLY 48 HA3 -0.05 -0.00 0.40 -0.51 4.01 3.84 1ds8M1 PRO 49 HA -0.03 0.10 0.26 -0.51 4.44 4.26 1ds8M1 PRO 49 HB2 -0.01 0.07 -0.20 -0.04 2.28 2.09 1ds8M1 PRO 49 HB3 -0.02 -0.02 -0.52 -0.04 2.02 1.42 1ds8M1 PRO 49 HG2 -0.01 -0.03 -0.11 -0.04 2.03 1.84 1ds8M1 PRO 49 HG3 -0.01 0.09 -0.00 -0.04 2.03 2.06 1ds8M1 PRO 49 HD2 -0.04 0.13 0.29 -0.04 3.68 4.03 1ds8M1 PRO 49 HD3 -0.04 0.04 0.10 -0.04 3.65 3.71 1ds8M1 ILE 50 H -0.01 0.18 0.14 -0.55 8.25 8.01 1ds8M1 ILE 50 HA 0.03 0.24 0.96 -0.75 4.18 4.64 1ds8M1 ILE 50 HB 0.02 -0.01 -0.02 -0.04 1.89 1.84 1ds8M1 ILE 50 HG12 0.06 0.12 -0.13 -0.04 1.49 1.50 1ds8M1 ILE 50 HG13 0.06 -0.02 0.13 -0.04 1.21 1.33 1ds8M1 ILE 50 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 1ds8M1 ILE 50 HD13 0.11 -0.00 -0.02 -0.04 0.88 0.92 1ds8M1 TYR 51 H 0.11 0.17 0.14 -0.55 8.29 8.15 1ds8M1 TYR 51 HA -0.04 0.27 0.89 -0.75 4.56 4.93 1ds8M1 TYR 51 HB2 -0.07 0.07 -0.04 -0.04 3.06 2.99 1ds8M1 TYR 51 HB3 -0.10 -0.04 0.13 -0.04 2.98 2.93 1ds8M1 TYR 51 HD2 -0.08 -0.00 -0.28 -0.04 7.15 6.75 1ds8M1 TYR 51 HE2 -0.06 -0.10 -0.04 -0.04 6.85 6.61 1ds8M1 LEU 52 H -0.41 0.87 0.21 -0.55 8.37 8.49 1ds8M1 LEU 52 HA -0.00 0.06 1.03 -0.75 4.35 4.69 1ds8M1 LEU 52 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 1ds8M1 LEU 52 HB3 -0.04 0.00 0.08 -0.04 1.64 1.64 1ds8M1 LEU 52 HG 0.01 -0.04 -0.41 -0.04 1.64 1.16 1ds8M1 LEU 52 HD13 0.02 0.00 -0.06 -0.04 0.93 0.84 1ds8M1 LEU 52 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1ds8M1 GLY 53 H 0.09 0.06 -0.03 -0.55 8.43 8.00 1ds8M1 GLY 53 HA2 -0.13 0.25 0.64 -0.51 4.01 4.26 1ds8M1 GLY 53 HA3 0.11 -0.03 0.39 -0.51 4.01 3.97 1ds8M1 SER 54 H 0.02 0.18 0.17 -0.55 8.46 8.28 1ds8M1 SER 54 HA 0.01 0.17 0.46 -0.75 4.49 4.38 1ds8M1 SER 54 HB2 0.02 -0.05 0.15 -0.04 3.95 4.04 1ds8M1 SER 54 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 1ds8M1 LEU 55 H 0.04 0.10 0.00 -0.55 8.37 7.96 1ds8M1 LEU 55 HA 0.06 0.11 0.40 -0.75 4.35 4.16 1ds8M1 LEU 55 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 1ds8M1 LEU 55 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 1ds8M1 LEU 55 HG 0.03 0.17 0.04 -0.04 1.64 1.85 1ds8M1 LEU 55 HD13 0.07 0.00 0.07 -0.04 0.93 1.03 1ds8M1 LEU 55 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1ds8M1 GLY 56 H 0.03 0.02 -0.37 -0.55 8.43 7.57 1ds8M1 GLY 56 HA2 0.07 0.08 0.37 -0.51 4.01 4.02 1ds8M1 GLY 56 HA3 0.04 0.09 0.26 -0.51 4.01 3.89 1ds8M1 VAL 57 H 0.05 0.36 -0.30 -0.55 8.24 7.81 1ds8M1 VAL 57 HA 0.08 0.05 0.44 -0.75 4.13 3.96 1ds8M1 VAL 57 HB 0.02 0.07 0.16 -0.04 2.12 2.34 1ds8M1 VAL 57 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1ds8M1 VAL 57 HG23 0.00 0.07 -0.02 -0.04 0.95 0.97 1ds8M1 LEU 58 H 0.09 0.59 -0.08 -0.55 8.37 8.42 1ds8M1 LEU 58 HA 0.16 0.02 0.41 -0.75 4.35 4.19 1ds8M1 LEU 58 HB2 0.09 0.00 0.09 -0.04 1.64 1.78 1ds8M1 LEU 58 HB3 0.11 0.10 0.19 -0.04 1.64 2.00 1ds8M1 LEU 58 HG 0.16 0.01 -0.27 -0.04 1.64 1.50 1ds8M1 LEU 58 HD13 0.19 -0.01 0.03 -0.04 0.93 1.09 1ds8M1 LEU 58 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1ds8M1 SER 59 H 0.16 0.61 -0.11 -0.55 8.46 8.58 1ds8M1 SER 59 HA 0.17 0.01 0.40 -0.75 4.49 4.31 1ds8M1 SER 59 HB2 0.26 -0.01 0.01 -0.04 3.95 4.17 1ds8M1 SER 59 HB3 0.37 0.06 0.13 -0.04 3.93 4.45 1ds8M1 LEU 60 H 0.20 0.62 -0.16 -0.55 8.37 8.48 1ds8M1 LEU 60 HA 0.08 -0.01 0.38 -0.75 4.35 4.05 1ds8M1 LEU 60 HB2 0.16 0.21 0.18 -0.04 1.64 2.15 1ds8M1 LEU 60 HB3 0.12 0.05 0.06 -0.04 1.64 1.83 1ds8M1 LEU 60 HG 0.08 -0.02 0.03 -0.04 1.64 1.69 1ds8M1 LEU 60 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.92 1ds8M1 LEU 60 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 1ds8M1 PHE 61 H 0.25 0.58 -0.22 -0.55 8.34 8.40 1ds8M1 PHE 61 HA -0.01 0.01 0.46 -0.75 4.62 4.33 1ds8M1 PHE 61 HB2 0.02 0.04 0.13 -0.04 3.15 3.29 1ds8M1 PHE 61 HB3 0.05 0.12 0.24 -0.04 3.06 3.43 1ds8M1 PHE 61 HD2 0.02 0.01 -0.00 -0.04 7.28 7.27 1ds8M1 PHE 61 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.34 1ds8M1 PHE 61 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 1ds8M1 SER 62 H 0.17 0.68 0.06 -0.55 8.46 8.83 1ds8M1 SER 62 HA -0.22 -0.02 0.42 -0.75 4.49 3.91 1ds8M1 SER 62 HB2 0.10 0.06 0.15 -0.04 3.95 4.21 1ds8M1 SER 62 HB3 0.15 0.18 0.14 -0.04 3.93 4.36 1ds8M1 GLY 63 H 0.03 0.69 -0.15 -0.55 8.43 8.45 1ds8M1 GLY 63 HA2 0.12 -0.02 0.37 -0.51 4.01 3.97 1ds8M1 GLY 63 HA3 0.02 0.10 0.30 -0.51 4.01 3.92 1ds8M1 LEU 64 H -0.06 0.57 -0.21 -0.55 8.37 8.12 1ds8M1 LEU 64 HA 0.04 -0.00 0.51 -0.75 4.35 4.15 1ds8M1 LEU 64 HB2 -0.14 0.16 0.22 -0.04 1.64 1.84 1ds8M1 LEU 64 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.51 1ds8M1 LEU 64 HG -0.02 0.26 0.13 -0.04 1.64 1.98 1ds8M1 LEU 64 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1ds8M1 LEU 64 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 1ds8M1 MET 65 H -0.42 0.65 -0.03 -0.55 8.47 8.12 1ds8M1 MET 65 HA -0.33 -0.02 0.42 -0.75 4.52 3.84 1ds8M1 MET 65 HB2 -1.26 0.10 0.22 -0.04 2.15 1.17 1ds8M1 MET 65 HB3 -2.11 -0.06 0.03 -0.04 2.03 -0.14 1ds8M1 MET 65 HG2 -1.55 0.19 -0.00 -0.04 2.63 1.22 1ds8M1 MET 65 HG3 -1.28 -0.04 -0.02 -0.04 2.56 1.18 1ds8M1 MET 65 HE3 -0.23 -0.01 0.01 -0.04 2.10 1.82 1ds8M1 TRP 66 H 0.08 0.79 -0.11 -0.55 7.97 8.18 1ds8M1 TRP 66 HA 0.03 -0.01 0.47 -0.75 4.62 4.36 1ds8M1 TRP 66 HB2 0.04 -0.07 -0.04 -0.04 3.23 3.12 1ds8M1 TRP 66 HB3 -0.04 0.17 0.16 -0.04 3.23 3.48 1ds8M1 TRP 66 HD1 -0.30 0.10 0.08 -0.04 7.22 7.06 1ds8M1 TRP 66 HE1 -1.16 0.02 -0.09 -0.04 10.20 8.93 1ds8M1 TRP 66 HE3 -0.02 0.13 0.06 -0.04 7.59 7.71 1ds8M1 TRP 66 HZ2 0.11 0.02 -0.05 -0.04 7.44 7.48 1ds8M1 TRP 66 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.02 1ds8M1 TRP 66 HH2 0.01 -0.00 -0.04 -0.04 7.19 7.12 1ds8M1 PHE 67 H 0.21 0.57 -0.10 -0.55 8.34 8.46 1ds8M1 PHE 67 HA -0.80 -0.01 0.40 -0.75 4.62 3.45 1ds8M1 PHE 67 HB2 -0.11 0.12 0.18 -0.04 3.15 3.31 1ds8M1 PHE 67 HB3 -0.10 0.10 0.16 -0.04 3.06 3.19 1ds8M1 PHE 67 HD2 -0.28 0.01 -0.03 -0.04 7.28 6.94 1ds8M1 PHE 67 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.23 1ds8M1 PHE 67 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 1ds8M1 PHE 68 H 0.11 0.76 -0.15 -0.55 8.34 8.50 1ds8M1 PHE 68 HA -0.13 -0.03 0.44 -0.75 4.62 4.15 1ds8M1 PHE 68 HB2 -0.07 -0.00 0.08 -0.04 3.15 3.12 1ds8M1 PHE 68 HB3 -0.16 0.10 0.22 -0.04 3.06 3.18 1ds8M1 PHE 68 HD2 -0.06 0.04 -0.04 -0.04 7.28 7.18 1ds8M1 PHE 68 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1ds8M1 PHE 68 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1ds8M1 THR 69 H -0.03 0.80 -0.03 -0.55 8.28 8.47 1ds8M1 THR 69 HA -0.21 -0.04 0.40 -0.75 4.39 3.79 1ds8M1 THR 69 HB -0.06 0.12 0.19 -0.04 4.32 4.53 1ds8M1 THR 69 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 1ds8M1 ILE 70 H -0.49 0.56 -0.13 -0.55 8.25 7.64 1ds8M1 ILE 70 HA -0.27 0.00 0.42 -0.75 4.18 3.57 1ds8M1 ILE 70 HB -0.89 0.13 0.14 -0.04 1.89 1.23 1ds8M1 ILE 70 HG12 -0.55 -0.05 0.05 -0.04 1.49 0.90 1ds8M1 ILE 70 HG13 -0.88 0.17 0.10 -0.04 1.21 0.56 1ds8M1 ILE 70 HG23 -1.02 -0.02 -0.12 -0.04 0.93 -0.27 1ds8M1 ILE 70 HD13 -1.20 -0.02 -0.05 -0.04 0.88 -0.42 1ds8M1 GLY 71 H -0.57 0.61 -0.12 -0.55 8.43 7.80 1ds8M1 GLY 71 HA2 -0.35 -0.01 0.39 -0.51 4.01 3.52 1ds8M1 GLY 71 HA3 -0.28 0.09 0.33 -0.51 4.01 3.64 1ds8M1 ILE 72 H -0.38 0.76 -0.04 -0.55 8.25 8.04 1ds8M1 ILE 72 HA 0.12 -0.01 0.43 -0.75 4.18 3.97 1ds8M1 ILE 72 HB -0.77 0.07 0.11 -0.04 1.89 1.26 1ds8M1 ILE 72 HG12 0.27 -0.03 -0.04 -0.04 1.49 1.64 1ds8M1 ILE 72 HG13 0.27 -0.03 0.07 -0.04 1.21 1.48 1ds8M1 ILE 72 HG23 -0.11 0.06 0.02 -0.04 0.93 0.85 1ds8M1 ILE 72 HD13 0.08 -0.00 -0.01 -0.04 0.88 0.91 1ds8M1 TRP 73 H 0.11 0.48 -0.26 -0.55 7.97 7.75 1ds8M1 TRP 73 HA 0.04 -0.01 0.43 -0.75 4.62 4.32 1ds8M1 TRP 73 HB2 0.02 -0.01 0.13 -0.04 3.23 3.32 1ds8M1 TRP 73 HB3 0.03 0.20 0.19 -0.04 3.23 3.60 1ds8M1 TRP 73 HD1 0.42 -0.00 -0.27 -0.04 7.22 7.33 1ds8M1 TRP 73 HE1 0.16 0.34 0.08 -0.04 10.20 10.74 1ds8M1 TRP 73 HE3 0.01 -0.02 0.04 -0.04 7.59 7.58 1ds8M1 TRP 73 HZ2 0.13 0.05 0.09 -0.04 7.44 7.66 1ds8M1 TRP 73 HZ3 -0.08 -0.07 0.04 -0.04 7.13 6.99 1ds8M1 TRP 73 HH2 0.17 0.04 0.09 -0.04 7.19 7.46 1ds8M1 PHE 74 H 0.15 0.60 -0.10 -0.55 8.34 8.44 1ds8M1 PHE 74 HA -0.83 -0.01 0.38 -0.75 4.62 3.40 1ds8M1 PHE 74 HB2 -0.16 0.13 0.18 -0.04 3.15 3.27 1ds8M1 PHE 74 HB3 -0.61 -0.04 -0.02 -0.04 3.06 2.35 1ds8M1 PHE 74 HD2 -0.08 -0.07 -0.06 -0.04 7.28 7.03 1ds8M1 PHE 74 HE2 0.13 -0.05 -0.08 -0.04 7.38 7.34 1ds8M1 PHE 74 HZ 0.10 0.05 -0.07 -0.04 7.32 7.36 1ds8M1 TRP 75 H 0.00 0.64 -0.15 -0.55 7.97 7.92 1ds8M1 TRP 75 HA -0.31 -0.01 0.39 -0.75 4.62 3.93 1ds8M1 TRP 75 HB2 -0.21 0.13 0.17 -0.04 3.23 3.28 1ds8M1 TRP 75 HB3 -0.35 -0.07 -0.03 -0.04 3.23 2.74 1ds8M1 TRP 75 HD1 -0.21 0.17 -0.16 -0.04 7.22 6.99 1ds8M1 TRP 75 HE1 -0.61 -0.01 -0.05 -0.04 10.20 9.48 1ds8M1 TRP 75 HE3 -0.05 -0.13 -0.12 -0.04 7.59 7.26 1ds8M1 TRP 75 HZ2 -0.67 0.01 -0.05 -0.04 7.44 6.69 1ds8M1 TRP 75 HZ3 -0.04 -0.01 -0.46 -0.04 7.13 6.58 1ds8M1 TRP 75 HH2 -0.19 -0.04 -0.03 -0.04 7.19 6.89 1ds8M1 TYR 76 H -0.49 0.59 -0.19 -0.55 8.29 7.65 1ds8M1 TYR 76 HA -1.61 -0.02 0.45 -0.75 4.56 2.62 1ds8M1 TYR 76 HB2 -0.32 -0.01 0.14 -0.04 3.06 2.83 1ds8M1 TYR 76 HB3 -0.67 0.20 0.26 -0.04 2.98 2.72 1ds8M1 TYR 76 HD2 -0.61 0.02 0.01 -0.04 7.15 6.53 1ds8M1 TYR 76 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 1ds8M1 GLN 77 H -0.91 0.65 -0.07 -0.55 8.47 7.60 1ds8M1 GLN 77 HA -0.78 0.01 0.38 -0.75 4.36 3.22 1ds8M1 GLN 77 HB2 -1.09 0.12 0.16 -0.04 2.15 1.29 1ds8M1 GLN 77 HB3 -0.33 -0.05 0.05 -0.04 2.02 1.64 1ds8M1 GLN 77 HG2 -0.67 -0.03 0.08 -0.04 2.40 1.73 1ds8M1 GLN 77 HG3 -1.79 0.13 0.05 -0.04 2.39 0.74 1ds8M1 GLN 77 HE21 0.32 -0.04 0.14 -0.04 6.97 7.35 1ds8M1 GLN 77 HE22 0.17 0.00 0.07 -0.04 7.69 7.89 1ds8M1 ALA 78 H -0.76 0.28 -0.59 -0.55 8.40 6.79 1ds8M1 ALA 78 HA -0.15 0.13 0.62 -0.75 4.34 4.18 1ds8M1 ALA 78 HB3 -0.34 -0.01 0.01 -0.04 1.41 1.03 1ds8M1 GLY 79 H -0.65 0.59 -0.34 -0.55 8.43 7.48 1ds8M1 GLY 79 HA2 -0.38 0.06 0.34 -0.51 4.01 3.53 1ds8M1 GLY 79 HA3 -0.15 0.03 0.46 -0.51 4.01 3.83 1ds8M1 TRP 80 H -0.56 0.65 -0.06 -0.55 7.97 7.45 1ds8M1 TRP 80 HA 0.44 -0.02 0.21 -0.75 4.62 4.49 1ds8M1 TRP 80 HB2 0.05 0.18 -0.01 -0.04 3.23 3.41 1ds8M1 TRP 80 HB3 0.03 -0.06 0.15 -0.04 3.23 3.30 1ds8M1 TRP 80 HD1 0.03 0.06 -0.22 -0.04 7.22 7.05 1ds8M1 TRP 80 HE1 0.15 -0.01 -0.03 -0.04 10.20 10.27 1ds8M1 TRP 80 HE3 -0.02 -0.01 -0.04 -0.04 7.59 7.48 1ds8M1 TRP 80 HZ2 0.18 -0.02 -0.01 -0.04 7.44 7.55 1ds8M1 TRP 80 HZ3 -0.05 -0.02 -0.02 -0.04 7.13 7.00 1ds8M1 TRP 80 HH2 0.06 -0.01 -0.00 -0.04 7.19 7.20 1ds8M1 ASN 81 H 0.11 0.33 -0.72 -0.55 8.53 7.71 1ds8M1 ASN 81 HA 0.21 0.21 0.84 -0.75 4.76 5.26 1ds8M1 ASN 81 HB2 0.08 0.17 0.04 -0.04 2.88 3.13 1ds8M1 ASN 81 HB3 0.05 0.09 0.21 -0.04 2.79 3.09 1ds8M1 ASN 81 HD21 0.04 -0.03 0.02 -0.04 7.03 7.03 1ds8M1 ASN 81 HD22 0.05 0.10 0.04 -0.04 7.74 7.89 1ds8M1 PRO 82 HA 0.30 0.06 0.34 -0.51 4.44 4.63 1ds8M1 PRO 82 HB2 0.17 -0.02 0.09 -0.04 2.28 2.48 1ds8M1 PRO 82 HB3 0.28 0.05 0.06 -0.04 2.02 2.37 1ds8M1 PRO 82 HG2 0.16 0.05 0.10 -0.04 2.03 2.29 1ds8M1 PRO 82 HG3 0.35 0.06 0.06 -0.04 2.03 2.46 1ds8M1 PRO 82 HD2 0.17 0.05 0.24 -0.04 3.68 4.10 1ds8M1 PRO 82 HD3 0.30 0.54 0.33 -0.04 3.65 4.78 1ds8M1 ALA 83 H 0.10 0.15 -0.16 -0.55 8.40 7.96 1ds8M1 ALA 83 HA 0.05 0.08 0.43 -0.75 4.34 4.15 1ds8M1 ALA 83 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1ds8M1 VAL 84 H 0.04 0.19 -0.17 -0.55 8.24 7.74 1ds8M1 VAL 84 HA -0.04 0.03 0.48 -0.75 4.13 3.84 1ds8M1 VAL 84 HB -0.00 0.22 0.21 -0.04 2.12 2.51 1ds8M1 VAL 84 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1ds8M1 VAL 84 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.93 1ds8M1 PHE 85 H 0.03 0.55 -0.11 -0.55 8.34 8.26 1ds8M1 PHE 85 HA -0.11 0.04 0.28 -0.75 4.62 4.07 1ds8M1 PHE 85 HB2 -1.06 -0.01 -0.06 -0.04 3.15 1.98 1ds8M1 PHE 85 HB3 -0.54 0.15 0.11 -0.04 3.06 2.73 1ds8M1 PHE 85 HD2 -0.86 0.04 -0.22 -0.04 7.28 6.19 1ds8M1 PHE 85 HE2 -0.42 -0.01 -0.08 -0.04 7.38 6.82 1ds8M1 PHE 85 HZ -0.18 -0.01 -0.04 -0.04 7.32 7.06 1ds8M1 LEU 86 H 0.03 0.47 -0.22 -0.55 8.37 8.10 1ds8M1 LEU 86 HA -0.21 0.04 0.49 -0.75 4.35 3.91 1ds8M1 LEU 86 HB2 0.02 0.09 0.17 -0.04 1.64 1.87 1ds8M1 LEU 86 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 1ds8M1 LEU 86 HG 0.17 0.10 0.04 -0.04 1.64 1.91 1ds8M1 LEU 86 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 1ds8M1 LEU 86 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1ds8M1 ARG 87 H -0.09 0.50 -0.01 -0.55 8.46 8.30 1ds8M1 ARG 87 HA -0.08 0.07 0.57 -0.75 4.34 4.14 1ds8M1 ARG 87 HB2 -0.08 -0.05 0.12 -0.04 1.90 1.86 1ds8M1 ARG 87 HB3 -0.06 0.02 0.15 -0.04 1.80 1.87 1ds8M1 ARG 87 HG2 -0.09 -0.01 0.08 -0.04 1.67 1.61 1ds8M1 ARG 87 HG3 -0.18 0.11 -0.01 -0.04 1.67 1.56 1ds8M1 ARG 87 HD2 -0.16 -0.02 -0.08 -0.04 3.22 2.92 1ds8M1 ARG 87 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.03 1ds8M1 ASP 88 H -0.29 0.60 -0.21 -0.55 8.40 7.95 1ds8M1 ASP 88 HA -0.30 0.16 0.91 -0.75 4.63 4.64 1ds8M1 ASP 88 HB2 -0.69 0.19 0.03 -0.04 2.71 2.19 1ds8M1 ASP 88 HB3 -1.05 -0.10 0.11 -0.04 2.70 1.62 1ds8M1 LEU 89 H -0.51 0.31 -0.36 -0.55 8.37 7.27 1ds8M1 LEU 89 HA -0.47 0.05 0.39 -0.75 4.35 3.57 1ds8M1 LEU 89 HB2 -0.69 0.19 0.23 -0.04 1.64 1.33 1ds8M1 LEU 89 HB3 -1.02 -0.01 0.12 -0.04 1.64 0.68 1ds8M1 LEU 89 HG -0.57 -0.06 -0.22 -0.04 1.64 0.74 1ds8M1 LEU 89 HD13 -0.48 -0.01 0.03 -0.04 0.93 0.43 1ds8M1 LEU 89 HD23 -0.44 -0.01 -0.01 -0.04 0.89 0.39 1ds8M1 PHE 90 H -0.64 0.18 -0.25 -0.55 8.34 7.07 1ds8M1 PHE 90 HA -0.48 0.05 0.62 -0.75 4.62 4.06 1ds8M1 PHE 90 HB2 -1.31 0.07 0.02 -0.04 3.15 1.89 1ds8M1 PHE 90 HB3 -2.04 -0.07 0.12 -0.04 3.06 1.03 1ds8M1 PHE 90 HD2 -0.26 0.01 0.01 -0.04 7.28 6.99 1ds8M1 PHE 90 HE2 -0.07 0.02 -0.00 -0.04 7.38 7.28 1ds8M1 PHE 90 HZ -0.05 0.00 -0.00 -0.04 7.32 7.23 1ds8M1 PHE 91 H -0.21 0.49 -0.25 -0.55 8.34 7.81 1ds8M1 PHE 91 HA -0.01 0.04 0.76 -0.75 4.62 4.66 1ds8M1 PHE 91 HB2 -0.48 0.12 0.10 -0.04 3.15 2.84 1ds8M1 PHE 91 HB3 -0.15 -0.03 0.08 -0.04 3.06 2.93 1ds8M1 PHE 91 HD2 -0.11 -0.02 0.00 -0.04 7.28 7.11 1ds8M1 PHE 91 HE2 0.10 0.04 0.01 -0.04 7.38 7.48 1ds8M1 PHE 91 HZ 0.20 -0.00 -0.00 -0.04 7.32 7.47 1ds8M1 PHE 92 H -0.68 0.27 -0.08 -0.55 8.34 7.30 1ds8M1 PHE 92 HA -0.30 0.05 0.43 -0.75 4.62 4.05 1ds8M1 PHE 92 HB2 -1.95 0.05 0.07 -0.04 3.15 1.29 1ds8M1 PHE 92 HB3 -1.43 -0.05 0.03 -0.04 3.06 1.58 1ds8M1 PHE 92 HD2 -0.62 0.00 0.01 -0.04 7.28 6.62 1ds8M1 PHE 92 HE2 -0.58 0.13 -0.16 -0.04 7.38 6.74 1ds8M1 PHE 92 HZ -0.36 -0.03 -0.27 -0.04 7.32 6.62 1ds8M1 SER 93 H 0.21 0.22 0.16 -0.55 8.46 8.50 1ds8M1 SER 93 HA 0.37 0.25 0.65 -0.75 4.49 5.00 1ds8M1 SER 93 HB2 0.18 0.05 -0.31 -0.04 3.95 3.84 1ds8M1 SER 93 HB3 0.23 -0.00 -0.05 -0.04 3.93 4.07 1ds8M1 LEU 94 H 0.52 0.62 0.14 -0.55 8.37 9.11 1ds8M1 LEU 94 HA -0.07 0.10 0.75 -0.75 4.35 4.38 1ds8M1 LEU 94 HB2 0.41 0.07 0.18 -0.04 1.64 2.26 1ds8M1 LEU 94 HB3 0.52 -0.08 0.25 -0.04 1.64 2.29 1ds8M1 LEU 94 HG -0.01 0.01 -0.00 -0.04 1.64 1.60 1ds8M1 LEU 94 HD13 0.06 0.00 -0.16 -0.04 0.93 0.78 1ds8M1 LEU 94 HD23 -0.43 0.01 -0.09 -0.04 0.89 0.34 1ds8M1 GLU 95 H 0.02 0.19 0.05 -0.55 8.60 8.32 1ds8M1 GLU 95 HA 0.02 0.13 0.61 -0.75 4.29 4.29 1ds8M1 GLU 95 HB2 0.00 -0.05 0.02 -0.04 2.09 2.03 1ds8M1 GLU 95 HB3 -0.03 0.17 0.00 -0.04 1.99 2.09 1ds8M1 GLU 95 HG2 0.17 -0.05 -0.21 -0.04 2.34 2.22 1ds8M1 GLU 95 HG3 0.12 0.00 -0.04 -0.04 2.34 2.38 1ds8M1 PRO 96 HA -0.96 -0.01 0.46 -0.51 4.44 3.42 1ds8M1 PRO 96 HB2 -0.98 0.12 -0.14 -0.04 2.28 1.23 1ds8M1 PRO 96 HB3 -3.04 -0.02 -0.04 -0.04 2.02 -1.12 1ds8M1 PRO 96 HG2 -0.34 0.04 -0.07 -0.04 2.03 1.62 1ds8M1 PRO 96 HG3 -0.48 0.30 -0.12 -0.04 2.03 1.69 1ds8M1 PRO 96 HD2 -0.20 0.02 0.12 -0.04 3.68 3.58 1ds8M1 PRO 96 HD3 -0.53 0.11 -0.04 -0.04 3.65 3.15 1ds8M1 PRO 97 HA -0.06 0.20 0.46 -0.51 4.44 4.53 1ds8M1 PRO 97 HB2 0.14 0.05 -0.02 -0.04 2.28 2.41 1ds8M1 PRO 97 HB3 -0.08 -0.04 0.13 -0.04 2.02 1.99 1ds8M1 PRO 97 HG2 0.07 0.09 0.02 -0.04 2.03 2.17 1ds8M1 PRO 97 HG3 -0.05 -0.11 0.02 -0.04 2.03 1.85 1ds8M1 PRO 97 HD2 -0.26 0.11 0.04 -0.04 3.68 3.53 1ds8M1 PRO 97 HD3 -0.24 0.10 0.18 -0.04 3.65 3.65 1ds8M1 ALA 98 H 0.23 0.09 0.18 -0.55 8.40 8.35 1ds8M1 ALA 98 HA 0.05 0.21 0.51 -0.75 4.34 4.36 1ds8M1 ALA 98 HB3 0.12 -0.01 0.14 -0.04 1.41 1.62 1ds8M1 PRO 99 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1ds8M1 PRO 99 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 1ds8M1 PRO 99 HB3 -0.02 0.11 0.09 -0.04 2.02 2.16 1ds8M1 PRO 99 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1ds8M1 PRO 99 HG3 0.00 0.12 0.07 -0.04 2.03 2.19 1ds8M1 PRO 99 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 1ds8M1 PRO 99 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 1ds8M1 GLU 100 H -0.03 0.09 -0.24 -0.55 8.60 7.87 1ds8M1 GLU 100 HA -0.09 0.10 0.34 -0.75 4.29 3.89 1ds8M1 GLU 100 HB2 -0.30 -0.03 -0.01 -0.04 2.09 1.71 1ds8M1 GLU 100 HB3 -0.24 0.02 0.04 -0.04 1.99 1.77 1ds8M1 GLU 100 HG2 -0.11 0.01 0.03 -0.04 2.34 2.23 1ds8M1 GLU 100 HG3 -0.08 0.04 0.04 -0.04 2.34 2.30 1ds8M1 TYR 101 H 0.10 0.39 -0.46 -0.55 8.29 7.77 1ds8M1 TYR 101 HA 0.02 0.08 0.61 -0.75 4.56 4.51 1ds8M1 TYR 101 HB2 0.06 0.21 0.03 -0.04 3.06 3.32 1ds8M1 TYR 101 HB3 0.09 -0.07 0.03 -0.04 2.98 2.98 1ds8M1 TYR 101 HD2 0.03 -0.02 0.00 -0.04 7.15 7.12 1ds8M1 TYR 101 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 1ds8M1 GLY 102 H 0.04 0.53 -0.16 -0.55 8.43 8.30 1ds8M1 GLY 102 HA2 -0.07 0.27 0.52 -0.51 4.01 4.22 1ds8M1 GLY 102 HA3 -0.05 -0.03 0.47 -0.51 4.01 3.88 1ds8M1 LEU 103 H -0.16 0.14 0.16 -0.55 8.37 7.97 1ds8M1 LEU 103 HA -0.95 0.13 0.78 -0.75 4.35 3.55 1ds8M1 LEU 103 HB2 -0.30 -0.01 0.07 -0.04 1.64 1.36 1ds8M1 LEU 103 HB3 -0.54 -0.02 0.15 -0.04 1.64 1.19 1ds8M1 LEU 103 HG -0.42 0.02 -0.52 -0.04 1.64 0.68 1ds8M1 LEU 103 HD13 -0.32 0.04 0.04 -0.04 0.93 0.65 1ds8M1 LEU 103 HD23 -1.37 0.03 -0.31 -0.04 0.89 -0.80 1ds8M1 SER 104 H 0.07 0.51 -0.13 -0.55 8.46 8.36 1ds8M1 SER 104 HA -0.26 0.14 0.70 -0.75 4.49 4.32 1ds8M1 SER 104 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 1ds8M1 SER 104 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 1ds8M1 PHE 105 H -0.08 0.16 0.13 -0.55 8.34 8.00 1ds8M1 PHE 105 HA 0.05 0.21 0.72 -0.75 4.62 4.84 1ds8M1 PHE 105 HB2 0.03 -0.01 0.09 -0.04 3.15 3.22 1ds8M1 PHE 105 HB3 -0.02 0.00 0.16 -0.04 3.06 3.17 1ds8M1 PHE 105 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 1ds8M1 PHE 105 HE2 0.14 0.01 -0.03 -0.04 7.38 7.45 1ds8M1 PHE 105 HZ 0.26 -0.00 -0.01 -0.04 7.32 7.52 1ds8M1 ALA 106 H 0.11 0.09 -0.38 -0.55 8.40 7.68 1ds8M1 ALA 106 HA 0.08 0.15 0.54 -0.75 4.34 4.36 1ds8M1 ALA 106 HB3 0.13 0.01 0.03 -0.04 1.41 1.53 1ds8M1 ALA 107 H -0.13 0.08 -0.33 -0.55 8.40 7.48 1ds8M1 ALA 107 HA -0.88 0.07 0.33 -0.75 4.34 3.11 1ds8M1 ALA 107 HB3 -0.54 0.05 -0.07 -0.04 1.41 0.80 1ds8M1 PRO 108 HA -0.02 0.12 0.49 -0.51 4.44 4.52 1ds8M1 PRO 108 HB2 0.01 -0.08 0.02 -0.04 2.28 2.18 1ds8M1 PRO 108 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1ds8M1 PRO 108 HG2 0.10 0.05 0.08 -0.04 2.03 2.21 1ds8M1 PRO 108 HG3 0.06 0.12 0.09 -0.04 2.03 2.25 1ds8M1 PRO 108 HD2 -0.13 0.10 0.19 -0.04 3.68 3.80 1ds8M1 PRO 108 HD3 -0.09 0.19 0.19 -0.04 3.65 3.90 1ds8M1 LEU 109 H -0.01 0.23 0.17 -0.55 8.37 8.20 1ds8M1 LEU 109 HA -0.05 -0.05 0.37 -0.75 4.35 3.87 1ds8M1 LEU 109 HB2 0.01 -0.00 0.14 -0.04 1.64 1.75 1ds8M1 LEU 109 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 1ds8M1 LEU 109 HG 0.00 0.04 0.11 -0.04 1.64 1.75 1ds8M1 LEU 109 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1ds8M1 LEU 109 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1ds8M1 LYS 110 H 0.00 0.12 -0.18 -0.55 8.42 7.81 1ds8M1 LYS 110 HA -0.22 0.13 0.59 -0.75 4.32 4.06 1ds8M1 LYS 110 HB2 0.10 -0.00 0.03 -0.04 1.87 1.96 1ds8M1 LYS 110 HB3 0.28 0.07 0.15 -0.04 1.79 2.25 1ds8M1 LYS 110 HG2 0.30 0.04 0.01 -0.04 1.46 1.77 1ds8M1 LYS 110 HG3 0.06 -0.09 0.01 -0.04 1.46 1.40 1ds8M1 LYS 110 HD2 0.22 0.05 0.03 -0.04 1.69 1.95 1ds8M1 LYS 110 HD3 -0.23 0.02 0.01 -0.04 1.68 1.43 1ds8M1 LYS 110 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 1ds8M1 LYS 110 HE3 0.12 0.01 0.01 -0.04 2.99 3.08 1ds8M1 GLU 111 H -0.08 0.55 -0.55 -0.55 8.60 7.96 1ds8M1 GLU 111 HA -0.04 0.26 0.85 -0.75 4.29 4.61 1ds8M1 GLU 111 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 1ds8M1 GLU 111 HB3 0.05 -0.01 0.20 -0.04 1.99 2.19 1ds8M1 GLU 111 HG2 0.09 0.08 -0.06 -0.04 2.34 2.41 1ds8M1 GLU 111 HG3 0.06 -0.15 -0.48 -0.04 2.34 1.74 1ds8M1 GLY 112 H -0.17 0.14 -0.18 -0.55 8.43 7.68 1ds8M1 GLY 112 HA2 -0.05 0.22 0.17 -0.51 4.01 3.84 1ds8M1 GLY 112 HA3 -0.11 0.20 0.79 -0.51 4.01 4.37 1ds8M1 GLY 113 H -0.10 0.44 -0.28 -0.55 8.43 7.95 1ds8M1 GLY 113 HA2 -0.02 0.12 0.31 -0.51 4.01 3.91 1ds8M1 GLY 113 HA3 -0.05 0.07 0.08 -0.51 4.01 3.61 1ds8M1 LEU 114 H -0.09 0.49 0.06 -0.55 8.37 8.28 1ds8M1 LEU 114 HA -0.01 0.04 0.48 -0.75 4.35 4.10 1ds8M1 LEU 114 HB2 -0.20 0.24 0.18 -0.04 1.64 1.81 1ds8M1 LEU 114 HB3 -0.16 0.04 -0.08 -0.04 1.64 1.41 1ds8M1 LEU 114 HG 0.04 0.07 0.02 -0.04 1.64 1.73 1ds8M1 LEU 114 HD13 0.04 -0.02 0.03 -0.04 0.93 0.93 1ds8M1 LEU 114 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1ds8M1 TRP 115 H 0.11 0.12 -0.41 -0.55 7.97 7.25 1ds8M1 TRP 115 HA 0.09 0.03 0.34 -0.75 4.62 4.32 1ds8M1 TRP 115 HB2 -0.08 0.13 -0.21 -0.04 3.23 3.03 1ds8M1 TRP 115 HB3 -0.09 0.18 0.06 -0.04 3.23 3.34 1ds8M1 TRP 115 HD1 0.08 0.19 -0.23 -0.04 7.22 7.21 1ds8M1 TRP 115 HE1 -0.48 0.30 -0.00 -0.04 10.20 9.98 1ds8M1 TRP 115 HE3 -0.22 0.04 -0.30 -0.04 7.59 7.06 1ds8M1 TRP 115 HZ2 -0.25 0.03 -0.01 -0.04 7.44 7.17 1ds8M1 TRP 115 HZ3 -0.76 -0.02 -0.01 -0.04 7.13 6.29 1ds8M1 TRP 115 HH2 -0.21 0.14 0.09 -0.04 7.19 7.16 1ds8M1 LEU 116 H 0.18 0.44 -0.20 -0.55 8.37 8.24 1ds8M1 LEU 116 HA -0.20 0.08 0.45 -0.75 4.35 3.93 1ds8M1 LEU 116 HB2 -0.03 0.11 0.18 -0.04 1.64 1.86 1ds8M1 LEU 116 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.36 1ds8M1 LEU 116 HG 0.15 0.10 0.04 -0.04 1.64 1.89 1ds8M1 LEU 116 HD13 0.14 0.00 -0.02 -0.04 0.93 1.00 1ds8M1 LEU 116 HD23 -0.67 -0.00 -0.01 -0.04 0.89 0.17 1ds8M1 ILE 117 H -0.06 0.50 -0.16 -0.55 8.25 7.97 1ds8M1 ILE 117 HA -0.20 0.01 0.43 -0.75 4.18 3.67 1ds8M1 ILE 117 HB 0.01 0.09 0.21 -0.04 1.89 2.16 1ds8M1 ILE 117 HG12 -0.14 -0.05 0.04 -0.04 1.49 1.30 1ds8M1 ILE 117 HG13 -0.09 0.22 0.11 -0.04 1.21 1.41 1ds8M1 ILE 117 HG23 0.10 -0.02 -0.09 -0.04 0.93 0.88 1ds8M1 ILE 117 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 1ds8M1 ALA 118 H -0.05 0.65 -0.14 -0.55 8.40 8.31 1ds8M1 ALA 118 HA 0.28 -0.03 0.44 -0.75 4.34 4.27 1ds8M1 ALA 118 HB3 -0.24 0.04 0.11 -0.04 1.41 1.28 1ds8M1 SER 119 H -0.32 0.57 -0.24 -0.55 8.46 7.92 1ds8M1 SER 119 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1ds8M1 SER 119 HB2 -0.54 0.11 0.15 -0.04 3.95 3.62 1ds8M1 SER 119 HB3 -0.32 -0.04 0.05 -0.04 3.93 3.58 1ds8M1 PHE 120 H -0.00 0.49 -0.27 -0.55 8.34 8.01 1ds8M1 PHE 120 HA -0.03 0.02 0.46 -0.75 4.62 4.31 1ds8M1 PHE 120 HB2 -0.29 0.07 0.14 -0.04 3.15 3.02 1ds8M1 PHE 120 HB3 -0.44 0.17 0.23 -0.04 3.06 2.98 1ds8M1 PHE 120 HD2 -0.59 0.03 -0.03 -0.04 7.28 6.66 1ds8M1 PHE 120 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.22 1ds8M1 PHE 120 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1ds8M1 PHE 121 H 0.05 0.58 -0.06 -0.55 8.34 8.36 1ds8M1 PHE 121 HA -0.09 -0.04 0.43 -0.75 4.62 4.17 1ds8M1 PHE 121 HB2 0.18 0.15 0.16 -0.04 3.15 3.59 1ds8M1 PHE 121 HB3 0.11 0.09 0.07 -0.04 3.06 3.29 1ds8M1 PHE 121 HD2 0.10 -0.02 -0.07 -0.04 7.28 7.25 1ds8M1 PHE 121 HE2 0.18 -0.02 -0.04 -0.04 7.38 7.46 1ds8M1 PHE 121 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.38 1ds8M1 MET 122 H 0.05 0.63 -0.15 -0.55 8.47 8.45 1ds8M1 MET 122 HA -0.44 -0.03 0.39 -0.75 4.52 3.69 1ds8M1 MET 122 HB2 -1.59 0.04 0.09 -0.04 2.15 0.64 1ds8M1 MET 122 HB3 -0.11 0.12 0.12 -0.04 2.03 2.11 1ds8M1 MET 122 HG2 -0.30 -0.03 -0.15 -0.04 2.63 2.10 1ds8M1 MET 122 HG3 -1.21 -0.07 0.05 -0.04 2.56 1.28 1ds8M1 MET 122 HE3 0.74 0.01 -0.04 -0.04 2.10 2.77 1ds8M1 PHE 123 H 0.26 0.66 -0.24 -0.55 8.34 8.47 1ds8M1 PHE 123 HA 0.56 -0.02 0.37 -0.75 4.62 4.77 1ds8M1 PHE 123 HB2 0.05 0.17 0.17 -0.04 3.15 3.50 1ds8M1 PHE 123 HB3 -0.11 0.12 0.23 -0.04 3.06 3.25 1ds8M1 PHE 123 HD2 -0.67 0.02 -0.09 -0.04 7.28 6.50 1ds8M1 PHE 123 HE2 -0.29 -0.02 -0.04 -0.04 7.38 7.00 1ds8M1 PHE 123 HZ -0.46 -0.01 -0.03 -0.04 7.32 6.78 1ds8M1 VAL 124 H -0.01 0.62 -0.08 -0.55 8.24 8.23 1ds8M1 VAL 124 HA 0.09 -0.01 0.40 -0.75 4.13 3.86 1ds8M1 VAL 124 HB -0.04 0.09 0.14 -0.04 2.12 2.27 1ds8M1 VAL 124 HG13 0.10 -0.03 -0.10 -0.04 0.97 0.90 1ds8M1 VAL 124 HG23 -0.44 0.05 0.04 -0.04 0.95 0.57 1ds8M1 ALA 125 H -0.00 0.68 -0.16 -0.55 8.40 8.36 1ds8M1 ALA 125 HA 0.07 -0.05 0.45 -0.75 4.34 4.06 1ds8M1 ALA 125 HB3 -0.10 0.01 0.08 -0.04 1.41 1.35 1ds8M1 VAL 126 H -0.28 0.76 -0.02 -0.55 8.24 8.16 1ds8M1 VAL 126 HA -0.21 -0.01 0.41 -0.75 4.13 3.56 1ds8M1 VAL 126 HB -0.91 0.13 0.15 -0.04 2.12 1.45 1ds8M1 VAL 126 HG13 -1.14 -0.03 -0.11 -0.04 0.97 -0.35 1ds8M1 VAL 126 HG23 -1.13 0.03 0.05 -0.04 0.95 -0.15 1ds8M1 TRP 127 H -0.09 0.67 -0.06 -0.55 7.97 7.94 1ds8M1 TRP 127 HA 0.00 0.00 0.48 -0.75 4.62 4.35 1ds8M1 TRP 127 HB2 -0.30 0.17 0.15 -0.04 3.23 3.22 1ds8M1 TRP 127 HB3 -0.10 -0.07 0.02 -0.04 3.23 3.04 1ds8M1 TRP 127 HD1 -1.83 0.16 0.06 -0.04 7.22 5.57 1ds8M1 TRP 127 HE1 -0.54 0.01 -0.01 -0.04 10.20 9.62 1ds8M1 TRP 127 HE3 -0.19 -0.07 0.05 -0.04 7.59 7.33 1ds8M1 TRP 127 HZ2 -0.11 0.02 -0.04 -0.04 7.44 7.28 1ds8M1 TRP 127 HZ3 -1.15 -0.02 -0.01 -0.04 7.13 5.90 1ds8M1 TRP 127 HH2 -0.33 0.01 -0.03 -0.04 7.19 6.80 1ds8M1 SER 128 H 0.19 0.78 -0.08 -0.55 8.46 8.81 1ds8M1 SER 128 HA 0.21 -0.01 0.52 -0.75 4.49 4.45 1ds8M1 SER 128 HB2 0.14 -0.09 0.12 -0.04 3.95 4.07 1ds8M1 SER 128 HB3 0.15 0.01 0.11 -0.04 3.93 4.16 1ds8M1 TRP 129 H 0.33 0.57 -0.23 -0.55 7.97 8.10 1ds8M1 TRP 129 HA 0.05 -0.04 0.42 -0.75 4.62 4.30 1ds8M1 TRP 129 HB2 0.00 0.13 0.15 -0.04 3.23 3.46 1ds8M1 TRP 129 HB3 0.12 0.15 0.15 -0.04 3.23 3.61 1ds8M1 TRP 129 HD1 -0.14 0.01 -0.16 -0.04 7.22 6.90 1ds8M1 TRP 129 HE1 -0.27 -0.01 -0.03 -0.04 10.20 9.85 1ds8M1 TRP 129 HE3 -0.01 0.00 -0.01 -0.04 7.59 7.53 1ds8M1 TRP 129 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.29 1ds8M1 TRP 129 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.10 1ds8M1 TRP 129 HH2 -0.04 0.01 -0.00 -0.04 7.19 7.12 1ds8M1 TRP 130 H 0.45 0.51 -0.18 -0.55 7.97 8.21 1ds8M1 TRP 130 HA 0.46 -0.00 0.43 -0.75 4.62 4.75 1ds8M1 TRP 130 HB2 -0.37 0.06 0.10 -0.04 3.23 2.98 1ds8M1 TRP 130 HB3 0.11 0.17 0.17 -0.04 3.23 3.63 1ds8M1 TRP 130 HD1 -0.20 -0.04 -0.02 -0.04 7.22 6.92 1ds8M1 TRP 130 HE1 0.23 0.52 0.12 -0.04 10.20 11.03 1ds8M1 TRP 130 HE3 0.24 0.09 -0.13 -0.04 7.59 7.75 1ds8M1 TRP 130 HZ2 0.52 -0.01 -0.09 -0.04 7.44 7.81 1ds8M1 TRP 130 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.08 1ds8M1 TRP 130 HH2 0.08 0.00 -0.03 -0.04 7.19 7.21 1ds8M1 GLY 131 H 0.33 0.53 -0.14 -0.55 8.43 8.62 1ds8M1 GLY 131 HA2 -0.33 0.03 0.49 -0.51 4.01 3.69 1ds8M1 GLY 131 HA3 0.06 0.08 0.34 -0.51 4.01 3.98 1ds8M1 ARG 132 H -0.15 0.48 -0.37 -0.55 8.46 7.87 1ds8M1 ARG 132 HA -0.26 -0.08 0.44 -0.75 4.34 3.69 1ds8M1 ARG 132 HB2 -0.31 -0.00 0.07 -0.04 1.90 1.61 1ds8M1 ARG 132 HB3 -0.73 0.33 0.22 -0.04 1.80 1.57 1ds8M1 ARG 132 HG2 -0.70 0.02 -0.15 -0.04 1.67 0.80 1ds8M1 ARG 132 HG3 -0.37 -0.13 0.04 -0.04 1.67 1.16 1ds8M1 ARG 132 HD2 -0.46 -0.13 -0.02 -0.04 3.22 2.57 1ds8M1 ARG 132 HD3 -1.75 0.08 0.02 -0.04 3.22 1.53 1ds8M1 THR 133 H -0.41 0.51 -0.12 -0.55 8.28 7.71 1ds8M1 THR 133 HA -0.38 0.03 0.36 -0.75 4.39 3.64 1ds8M1 THR 133 HB -0.25 -0.11 -0.02 -0.04 4.32 3.91 1ds8M1 THR 133 HG23 -0.27 0.08 0.03 -0.04 1.22 1.02 1ds8M1 TYR 134 H -0.46 0.38 -0.40 -0.55 8.29 7.26 1ds8M1 TYR 134 HA -0.53 -0.00 0.55 -0.75 4.56 3.83 1ds8M1 TYR 134 HB2 -1.13 0.03 0.14 -0.04 3.06 2.06 1ds8M1 TYR 134 HB3 -0.60 0.17 0.22 -0.04 2.98 2.74 1ds8M1 TYR 134 HD2 -0.54 -0.00 -0.14 -0.04 7.15 6.42 1ds8M1 TYR 134 HE2 -0.25 -0.00 -0.02 -0.04 6.85 6.53 1ds8M1 LEU 135 H -0.18 0.66 0.09 -0.55 8.37 8.40 1ds8M1 LEU 135 HA -0.09 0.04 0.46 -0.75 4.35 4.00 1ds8M1 LEU 135 HB2 -0.18 0.02 0.17 -0.04 1.64 1.61 1ds8M1 LEU 135 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.45 1ds8M1 LEU 135 HG -0.05 0.20 0.12 -0.04 1.64 1.86 1ds8M1 LEU 135 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.80 1ds8M1 LEU 135 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1ds8M1 ARG 136 H -0.31 0.67 -0.03 -0.55 8.46 8.23 1ds8M1 ARG 136 HA -0.38 0.00 0.38 -0.75 4.34 3.59 1ds8M1 ARG 136 HB2 -0.31 0.07 0.04 -0.04 1.90 1.67 1ds8M1 ARG 136 HB3 -0.30 -0.01 0.05 -0.04 1.80 1.49 1ds8M1 ARG 136 HG2 -0.37 0.10 0.16 -0.04 1.67 1.52 1ds8M1 ARG 136 HG3 -0.36 -0.01 0.00 -0.04 1.67 1.26 1ds8M1 ARG 136 HD2 -0.50 -0.09 -0.00 -0.04 3.22 2.59 1ds8M1 ARG 136 HD3 -0.42 0.02 0.02 -0.04 3.22 2.80 1ds8M1 ALA 137 H -0.33 0.27 -0.62 -0.55 8.40 7.18 1ds8M1 ALA 137 HA -0.23 0.04 0.51 -0.75 4.34 3.90 1ds8M1 ALA 137 HB3 -0.35 0.07 0.06 -0.04 1.41 1.15 1ds8M1 GLN 138 H -0.34 0.41 -0.01 -0.55 8.47 7.99 1ds8M1 GLN 138 HA -0.23 0.08 0.42 -0.75 4.36 3.89 1ds8M1 GLN 138 HB2 -0.30 0.03 0.12 -0.04 2.15 1.96 1ds8M1 GLN 138 HB3 -0.15 0.07 0.19 -0.04 2.02 2.09 1ds8M1 GLN 138 HG2 -0.08 0.00 -0.14 -0.04 2.40 2.14 1ds8M1 GLN 138 HG3 -0.10 -0.01 0.06 -0.04 2.39 2.30 1ds8M1 GLN 138 HE21 0.09 -0.02 -0.01 -0.04 6.97 7.00 1ds8M1 GLN 138 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1ds8M1 ALA 139 H -0.20 0.56 -0.20 -0.55 8.40 8.01 1ds8M1 ALA 139 HA -0.10 0.08 0.36 -0.75 4.34 3.92 1ds8M1 ALA 139 HB3 -0.17 0.01 -0.06 -0.04 1.41 1.14 1ds8M1 LEU 140 H -0.16 0.31 -0.58 -0.55 8.37 7.40 1ds8M1 LEU 140 HA -0.09 0.08 0.77 -0.75 4.35 4.36 1ds8M1 LEU 140 HB2 -0.14 0.07 0.13 -0.04 1.64 1.67 1ds8M1 LEU 140 HB3 -0.10 -0.07 0.13 -0.04 1.64 1.56 1ds8M1 LEU 140 HG -0.14 -0.01 -0.19 -0.04 1.64 1.26 1ds8M1 LEU 140 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 1ds8M1 LEU 140 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.65 1ds8M1 GLY 141 H -0.12 0.37 -0.32 -0.55 8.43 7.81 1ds8M1 GLY 141 HA2 -0.09 0.05 0.33 -0.51 4.01 3.80 1ds8M1 GLY 141 HA3 -0.07 0.00 0.45 -0.51 4.01 3.88 1ds8M1 MET 142 H -0.14 0.31 -0.24 -0.55 8.47 7.85 1ds8M1 MET 142 HA -0.08 0.08 0.55 -0.75 4.52 4.31 1ds8M1 MET 142 HB2 -0.16 0.03 0.08 -0.04 2.15 2.06 1ds8M1 MET 142 HB3 -0.11 -0.12 0.14 -0.04 2.03 1.90 1ds8M1 MET 142 HG2 -0.09 -0.02 -0.02 -0.04 2.63 2.46 1ds8M1 MET 142 HG3 -0.10 0.10 -0.18 -0.04 2.56 2.33 1ds8M1 MET 142 HE3 -0.10 -0.02 0.02 -0.04 2.10 1.96 1ds8M1 GLY 143 H -0.04 0.05 0.16 -0.55 8.43 8.05 1ds8M1 GLY 143 HA2 -0.06 0.16 0.51 -0.51 4.01 4.11 1ds8M1 GLY 143 HA3 0.15 -0.02 0.36 -0.51 4.01 3.99 1ds8M1 LYS 144 H -0.27 0.19 0.13 -0.55 8.42 7.91 1ds8M1 LYS 144 HA -0.51 0.25 0.75 -0.75 4.32 4.05 1ds8M1 LYS 144 HB2 -0.94 0.03 0.10 -0.04 1.87 1.01 1ds8M1 LYS 144 HB3 -1.13 -0.04 0.18 -0.04 1.79 0.76 1ds8M1 LYS 144 HG2 -0.39 0.01 0.02 -0.04 1.46 1.05 1ds8M1 LYS 144 HG3 -0.66 0.03 0.02 -0.04 1.46 0.81 1ds8M1 LYS 144 HD2 -1.48 -0.02 0.03 -0.04 1.69 0.18 1ds8M1 LYS 144 HD3 -0.62 0.07 -0.43 -0.04 1.68 0.66 1ds8M1 LYS 144 HE2 -0.83 -0.04 -0.03 -0.04 2.99 2.04 1ds8M1 LYS 144 HE3 -0.63 -0.01 -0.09 -0.04 2.99 2.21 1ds8M1 HIS 145 H 0.07 0.15 -0.39 -0.55 8.41 7.70 1ds8M1 HIS 145 HA 0.00 0.07 0.33 -0.75 4.63 4.28 1ds8M1 HIS 145 HB2 -0.09 0.04 0.01 -0.04 3.26 3.18 1ds8M1 HIS 145 HB3 -0.05 0.05 0.03 -0.04 3.20 3.19 1ds8M1 HIS 145 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1ds8M1 HIS 145 HE1 -0.01 0.04 0.04 -0.04 7.75 7.77 1ds8M1 THR 146 H -0.11 0.18 -0.29 -0.55 8.28 7.51 1ds8M1 THR 146 HA -0.00 0.10 0.46 -0.75 4.39 4.19 1ds8M1 THR 146 HB -0.17 0.06 0.06 -0.04 4.32 4.23 1ds8M1 THR 146 HG23 -0.10 0.01 -0.09 -0.04 1.22 1.01 1ds8M1 ALA 147 H -0.30 0.18 -0.15 -0.55 8.40 7.58 1ds8M1 ALA 147 HA -0.00 0.06 0.38 -0.75 4.34 4.02 1ds8M1 ALA 147 HB3 -0.62 0.04 0.02 -0.04 1.41 0.81 1ds8M1 TRP 148 H -0.05 0.40 -0.24 -0.55 7.97 7.53 1ds8M1 TRP 148 HA 0.22 0.07 0.46 -0.75 4.62 4.61 1ds8M1 TRP 148 HB2 -0.05 0.05 0.10 -0.04 3.23 3.28 1ds8M1 TRP 148 HB3 -0.05 0.01 -0.03 -0.04 3.23 3.11 1ds8M1 TRP 148 HD1 -0.19 -0.04 -0.11 -0.04 7.22 6.85 1ds8M1 TRP 148 HE1 -0.05 -0.02 -0.05 -0.04 10.20 10.05 1ds8M1 TRP 148 HE3 0.37 0.03 -0.20 -0.04 7.59 7.75 1ds8M1 TRP 148 HZ2 0.15 0.01 -0.02 -0.04 7.44 7.54 1ds8M1 TRP 148 HZ3 0.64 0.02 -0.07 -0.04 7.13 7.69 1ds8M1 TRP 148 HH2 0.26 0.02 -0.03 -0.04 7.19 7.40 1ds8M1 ALA 149 H 0.20 0.54 -0.04 -0.55 8.40 8.55 1ds8M1 ALA 149 HA 0.04 0.02 0.45 -0.75 4.34 4.11 1ds8M1 ALA 149 HB3 0.05 0.02 0.15 -0.04 1.41 1.58 1ds8M1 PHE 150 H 0.36 0.56 -0.23 -0.55 8.34 8.48 1ds8M1 PHE 150 HA 0.11 0.00 0.42 -0.75 4.62 4.40 1ds8M1 PHE 150 HB2 0.13 0.09 0.12 -0.04 3.15 3.45 1ds8M1 PHE 150 HB3 0.38 0.12 0.14 -0.04 3.06 3.66 1ds8M1 PHE 150 HD2 0.16 -0.03 0.08 -0.04 7.28 7.44 1ds8M1 PHE 150 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 1ds8M1 PHE 150 HZ -0.08 0.02 -0.02 -0.04 7.32 7.21 1ds8M1 LEU 151 H 0.44 0.43 -0.28 -0.55 8.37 8.42 1ds8M1 LEU 151 HA -0.20 -0.02 0.38 -0.75 4.35 3.76 1ds8M1 LEU 151 HB2 0.35 0.21 0.23 -0.04 1.64 2.39 1ds8M1 LEU 151 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.58 1ds8M1 LEU 151 HG 0.22 0.06 0.06 -0.04 1.64 1.94 1ds8M1 LEU 151 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.98 1ds8M1 LEU 151 HD23 -0.37 -0.02 0.02 -0.04 0.89 0.48 1ds8M1 SER 152 H 0.13 0.39 -0.32 -0.55 8.46 8.11 1ds8M1 SER 152 HA 0.12 0.02 0.41 -0.75 4.49 4.29 1ds8M1 SER 152 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 1ds8M1 SER 152 HB3 0.09 0.21 0.20 -0.04 3.93 4.38 1ds8M1 ALA 153 H 0.16 0.35 -0.13 -0.55 8.40 8.23 1ds8M1 ALA 153 HA 0.15 0.01 0.50 -0.75 4.34 4.24 1ds8M1 ALA 153 HB3 0.19 0.03 0.12 -0.04 1.41 1.71 1ds8M1 ILE 154 H -0.06 0.60 -0.07 -0.55 8.25 8.17 1ds8M1 ILE 154 HA 0.02 -0.01 0.37 -0.75 4.18 3.80 1ds8M1 ILE 154 HB -0.37 0.11 0.17 -0.04 1.89 1.76 1ds8M1 ILE 154 HG12 -0.93 -0.04 -0.01 -0.04 1.49 0.46 1ds8M1 ILE 154 HG13 -0.92 0.06 0.03 -0.04 1.21 0.33 1ds8M1 ILE 154 HG23 -0.60 -0.02 -0.11 -0.04 0.93 0.16 1ds8M1 ILE 154 HD13 -1.49 -0.02 -0.13 -0.04 0.88 -0.80 1ds8M1 TRP 155 H 0.26 0.59 -0.28 -0.55 7.97 8.00 1ds8M1 TRP 155 HA 0.05 -0.04 0.40 -0.75 4.62 4.27 1ds8M1 TRP 155 HB2 0.01 -0.02 0.11 -0.04 3.23 3.29 1ds8M1 TRP 155 HB3 0.02 0.25 0.20 -0.04 3.23 3.66 1ds8M1 TRP 155 HD1 0.02 0.19 0.04 -0.04 7.22 7.43 1ds8M1 TRP 155 HE1 -0.03 0.08 0.08 -0.04 10.20 10.30 1ds8M1 TRP 155 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1ds8M1 TRP 155 HZ2 -0.05 -0.00 -0.13 -0.04 7.44 7.22 1ds8M1 TRP 155 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 1ds8M1 TRP 155 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.12 1ds8M1 LEU 156 H 0.17 0.40 -0.09 -0.55 8.37 8.30 1ds8M1 LEU 156 HA -0.32 -0.01 0.45 -0.75 4.35 3.72 1ds8M1 LEU 156 HB2 0.10 0.05 0.24 -0.04 1.64 1.98 1ds8M1 LEU 156 HB3 0.09 0.05 0.10 -0.04 1.64 1.83 1ds8M1 LEU 156 HG 0.02 -0.06 0.00 -0.04 1.64 1.57 1ds8M1 LEU 156 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.94 1ds8M1 LEU 156 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 1ds8M1 TRP 157 H 0.23 0.41 -0.16 -0.55 7.97 7.91 1ds8M1 TRP 157 HA -0.04 0.02 0.43 -0.75 4.62 4.28 1ds8M1 TRP 157 HB2 -0.05 -0.02 0.08 -0.04 3.23 3.20 1ds8M1 TRP 157 HB3 -0.10 0.12 0.19 -0.04 3.23 3.40 1ds8M1 TRP 157 HD1 -0.02 0.01 0.01 -0.04 7.22 7.18 1ds8M1 TRP 157 HE1 0.04 0.01 -0.06 -0.04 10.20 10.15 1ds8M1 TRP 157 HE3 -0.32 0.09 0.05 -0.04 7.59 7.36 1ds8M1 TRP 157 HZ2 0.09 -0.01 -0.22 -0.04 7.44 7.25 1ds8M1 TRP 157 HZ3 -0.99 -0.04 -0.03 -0.04 7.13 6.03 1ds8M1 TRP 157 HH2 -0.42 -0.00 0.04 -0.04 7.19 6.78 1ds8M1 MET 158 H 0.04 0.81 0.00 -0.55 8.47 8.77 1ds8M1 MET 158 HA -0.46 -0.00 0.43 -0.75 4.52 3.73 1ds8M1 MET 158 HB2 0.04 0.13 0.19 -0.04 2.15 2.47 1ds8M1 MET 158 HB3 0.03 -0.09 0.01 -0.04 2.03 1.94 1ds8M1 MET 158 HG2 0.09 0.08 0.01 -0.04 2.63 2.77 1ds8M1 MET 158 HG3 0.39 -0.04 -0.04 -0.04 2.56 2.83 1ds8M1 MET 158 HE3 0.20 -0.01 -0.02 -0.04 2.10 2.24 1ds8M1 VAL 159 H -0.36 0.66 -0.07 -0.55 8.24 7.92 1ds8M1 VAL 159 HA -0.25 -0.13 0.45 -0.75 4.13 3.45 1ds8M1 VAL 159 HB -0.47 0.13 0.23 -0.04 2.12 1.98 1ds8M1 VAL 159 HG13 -0.23 0.03 -0.13 -0.04 0.97 0.60 1ds8M1 VAL 159 HG23 -1.29 0.04 0.06 -0.04 0.95 -0.29 1ds8M1 LEU 160 H -0.17 0.52 -0.10 -0.55 8.37 8.08 1ds8M1 LEU 160 HA -0.05 0.08 0.41 -0.75 4.35 4.03 1ds8M1 LEU 160 HB2 -0.11 0.06 0.20 -0.04 1.64 1.75 1ds8M1 LEU 160 HB3 -0.22 -0.04 0.00 -0.04 1.64 1.34 1ds8M1 LEU 160 HG -0.09 0.05 0.08 -0.04 1.64 1.64 1ds8M1 LEU 160 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1ds8M1 LEU 160 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.78 1ds8M1 GLY 161 H -0.25 0.45 -0.03 -0.55 8.43 8.05 1ds8M1 GLY 161 HA2 -0.11 0.15 0.93 -0.51 4.01 4.47 1ds8M1 GLY 161 HA3 -0.40 -0.03 0.34 -0.51 4.01 3.41 1ds8M1 PHE 162 H -0.01 0.42 -0.05 -0.55 8.34 8.14 1ds8M1 PHE 162 HA 0.34 0.21 1.01 -0.75 4.62 5.42 1ds8M1 PHE 162 HB2 -0.07 0.01 0.19 -0.04 3.15 3.24 1ds8M1 PHE 162 HB3 0.09 -0.05 -0.01 -0.04 3.06 3.05 1ds8M1 PHE 162 HD2 -0.25 0.01 -0.02 -0.04 7.28 6.98 1ds8M1 PHE 162 HE2 -0.38 -0.03 -0.08 -0.04 7.38 6.84 1ds8M1 PHE 162 HZ 0.12 0.07 0.00 -0.04 7.32 7.47 1ds8M1 ILE 163 H 0.10 0.47 0.17 -0.55 8.25 8.44 1ds8M1 ILE 163 HA 0.06 0.02 0.39 -0.75 4.18 3.90 1ds8M1 ILE 163 HB -0.09 0.00 0.10 -0.04 1.89 1.87 1ds8M1 ILE 163 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.51 1ds8M1 ILE 163 HG13 0.06 0.04 -0.07 -0.04 1.21 1.19 1ds8M1 ILE 163 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1ds8M1 ILE 163 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.82 1ds8M1 ARG 164 H -0.02 0.51 0.11 -0.55 8.46 8.51 1ds8M1 ARG 164 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1ds8M1 ARG 164 HB2 -0.00 -0.11 0.06 -0.04 1.90 1.81 1ds8M1 ARG 164 HB3 0.06 0.18 0.08 -0.04 1.80 2.08 1ds8M1 ARG 164 HG2 0.13 -0.04 -0.23 -0.04 1.67 1.48 1ds8M1 ARG 164 HG3 0.08 -0.02 0.02 -0.04 1.67 1.71 1ds8M1 ARG 164 HD2 0.14 0.15 -0.04 -0.04 3.22 3.42 1ds8M1 ARG 164 HD3 0.24 -0.05 -0.05 -0.04 3.22 3.32 1ds8M1 PRO 165 HA 0.00 0.09 0.30 -0.51 4.44 4.33 1ds8M1 PRO 165 HB2 0.05 0.04 -0.18 -0.04 2.28 2.16 1ds8M1 PRO 165 HB3 0.09 0.04 -0.03 -0.04 2.02 2.07 1ds8M1 PRO 165 HG2 0.11 0.01 -0.37 -0.04 2.03 1.74 1ds8M1 PRO 165 HG3 0.12 0.13 -0.31 -0.04 2.03 1.92 1ds8M1 PRO 165 HD2 0.05 -0.16 -0.72 -0.04 3.68 2.81 1ds8M1 PRO 165 HD3 0.05 0.30 -0.11 -0.04 3.65 3.84 1ds8M1 ILE 166 H -0.07 0.52 -0.41 -0.55 8.25 7.74 1ds8M1 ILE 166 HA -0.36 -0.04 0.40 -0.75 4.18 3.43 1ds8M1 ILE 166 HB -0.04 0.13 0.16 -0.04 1.89 2.11 1ds8M1 ILE 166 HG12 -0.36 -0.09 -0.01 -0.04 1.49 1.00 1ds8M1 ILE 166 HG13 -0.20 0.15 0.03 -0.04 1.21 1.15 1ds8M1 ILE 166 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.64 1ds8M1 ILE 166 HD13 0.16 -0.05 -0.08 -0.04 0.88 0.87 1ds8M1 LEU 167 H -0.04 0.66 0.01 -0.55 8.37 8.45 1ds8M1 LEU 167 HA -0.04 -0.04 0.39 -0.75 4.35 3.90 1ds8M1 LEU 167 HB2 -0.00 0.14 0.16 -0.04 1.64 1.89 1ds8M1 LEU 167 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 1ds8M1 LEU 167 HG 0.00 0.14 0.08 -0.04 1.64 1.82 1ds8M1 LEU 167 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1ds8M1 LEU 167 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.83 1ds8M1 MET 168 H -0.06 0.37 -0.61 -0.55 8.47 7.62 1ds8M1 MET 168 HA -0.04 0.15 0.79 -0.75 4.52 4.66 1ds8M1 MET 168 HB2 -0.01 0.07 0.02 -0.04 2.15 2.19 1ds8M1 MET 168 HB3 -0.02 -0.08 0.12 -0.04 2.03 2.01 1ds8M1 MET 168 HG2 -0.00 0.02 -0.16 -0.04 2.63 2.45 1ds8M1 MET 168 HG3 0.01 0.04 -0.16 -0.04 2.56 2.41 1ds8M1 MET 168 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1ds8M1 GLY 169 H -0.13 0.52 -0.44 -0.55 8.43 7.84 1ds8M1 GLY 169 HA2 -0.20 -0.01 0.31 -0.51 4.01 3.59 1ds8M1 GLY 169 HA3 -0.12 -0.05 0.34 -0.51 4.01 3.67 1ds8M1 SER 170 H -0.23 0.72 -0.16 -0.55 8.46 8.25 1ds8M1 SER 170 HA -0.21 0.03 0.40 -0.75 4.49 3.95 1ds8M1 SER 170 HB2 -0.07 0.18 -0.09 -0.04 3.95 3.93 1ds8M1 SER 170 HB3 -0.06 0.10 -0.13 -0.04 3.93 3.80 1ds8M1 TRP 171 H -0.10 0.62 0.11 -0.55 7.97 8.05 1ds8M1 TRP 171 HA -0.07 0.08 0.43 -0.75 4.62 4.31 1ds8M1 TRP 171 HB2 -0.10 0.06 0.07 -0.04 3.23 3.22 1ds8M1 TRP 171 HB3 -0.29 -0.04 0.07 -0.04 3.23 2.93 1ds8M1 TRP 171 HD1 0.04 0.11 -0.06 -0.04 7.22 7.27 1ds8M1 TRP 171 HE1 -0.07 0.15 -0.37 -0.04 10.20 9.87 1ds8M1 TRP 171 HE3 0.12 0.03 0.04 -0.04 7.59 7.73 1ds8M1 TRP 171 HZ2 0.32 -0.01 -0.02 -0.04 7.44 7.68 1ds8M1 TRP 171 HZ3 0.05 0.12 0.11 -0.04 7.13 7.36 1ds8M1 TRP 171 HH2 0.26 -0.05 -0.00 -0.04 7.19 7.35 1ds8M1 SER 172 H 0.04 0.04 -0.39 -0.55 8.46 7.61 1ds8M1 SER 172 HA -0.12 0.16 0.29 -0.75 4.49 4.07 1ds8M1 SER 172 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1ds8M1 SER 172 HB3 0.02 0.03 -0.27 -0.04 3.93 3.66 1ds8M1 GLU 173 H 0.04 0.30 -0.67 -0.55 8.60 7.72 1ds8M1 GLU 173 HA 0.19 0.05 0.50 -0.75 4.29 4.28 1ds8M1 GLU 173 HB2 0.08 0.11 0.03 -0.04 2.09 2.26 1ds8M1 GLU 173 HB3 0.19 -0.03 -0.02 -0.04 1.99 2.09 1ds8M1 GLU 173 HG2 0.02 -0.08 -0.06 -0.04 2.34 2.18 1ds8M1 GLU 173 HG3 0.03 0.02 -0.04 -0.04 2.34 2.32 1ds8M1 ALA 174 H 0.02 0.38 -0.27 -0.55 8.40 7.97 1ds8M1 ALA 174 HA 0.06 0.24 0.60 -0.75 4.34 4.48 1ds8M1 ALA 174 HB3 0.08 -0.02 0.14 -0.04 1.41 1.57 1ds8M1 VAL 175 H -0.28 0.08 0.11 -0.55 8.24 7.60 1ds8M1 VAL 175 HA -1.16 0.15 0.57 -0.75 4.13 2.93 1ds8M1 VAL 175 HB -0.40 -0.07 0.05 -0.04 2.12 1.65 1ds8M1 VAL 175 HG13 -0.47 0.03 0.02 -0.04 0.97 0.51 1ds8M1 VAL 175 HG23 -1.55 0.02 -0.00 -0.04 0.95 -0.63 1ds8M1 PRO 176 HA 0.15 0.20 0.53 -0.51 4.44 4.81 1ds8M1 PRO 176 HB2 0.17 -0.09 -0.26 -0.04 2.28 2.06 1ds8M1 PRO 176 HB3 0.07 0.05 -0.00 -0.04 2.02 2.10 1ds8M1 PRO 176 HG2 0.16 -0.13 -0.27 -0.04 2.03 1.75 1ds8M1 PRO 176 HG3 0.20 0.04 -0.13 -0.04 2.03 2.10 1ds8M1 PRO 176 HD2 -0.24 0.02 0.18 -0.04 3.68 3.60 1ds8M1 PRO 176 HD3 0.02 0.29 0.18 -0.04 3.65 4.10 1ds8M1 TYR 177 H 0.34 0.61 0.22 -0.55 8.29 8.91 1ds8M1 TYR 177 HA 0.17 0.16 0.77 -0.75 4.56 4.90 1ds8M1 TYR 177 HB2 0.15 -0.08 0.29 -0.04 3.06 3.38 1ds8M1 TYR 177 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 1ds8M1 TYR 177 HD2 0.19 -0.02 0.01 -0.04 7.15 7.30 1ds8M1 TYR 177 HE2 -0.46 0.03 -0.02 -0.04 6.85 6.35 1ds8M1 GLY 178 H 0.21 0.40 0.07 -0.55 8.43 8.57 1ds8M1 GLY 178 HA2 0.40 0.13 0.49 -0.51 4.01 4.53 1ds8M1 GLY 178 HA3 0.27 0.09 0.34 -0.51 4.01 4.19 1ds8M1 ILE 179 H 0.15 0.28 0.16 -0.55 8.25 8.28 1ds8M1 ILE 179 HA 0.20 0.07 0.42 -0.75 4.18 4.12 1ds8M1 ILE 179 HB -0.09 0.03 0.31 -0.04 1.89 2.10 1ds8M1 ILE 179 HG12 0.15 0.06 0.11 -0.04 1.49 1.77 1ds8M1 ILE 179 HG13 0.32 0.00 0.03 -0.04 1.21 1.52 1ds8M1 ILE 179 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1ds8M1 ILE 179 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.94 1ds8M1 PHE 180 H -0.01 0.59 0.19 -0.55 8.34 8.56 1ds8M1 PHE 180 HA -0.01 0.09 0.59 -0.75 4.62 4.53 1ds8M1 PHE 180 HB2 -0.18 0.20 0.18 -0.04 3.15 3.31 1ds8M1 PHE 180 HB3 -0.13 -0.05 0.01 -0.04 3.06 2.86 1ds8M1 PHE 180 HD2 -0.67 0.01 -0.13 -0.04 7.28 6.45 1ds8M1 PHE 180 HE2 -0.60 0.01 -0.04 -0.04 7.38 6.70 1ds8M1 PHE 180 HZ -0.30 0.01 -0.01 -0.04 7.32 6.97 1ds8M1 SER 181 H 0.21 0.19 -0.22 -0.55 8.46 8.10 1ds8M1 SER 181 HA 0.18 0.04 0.34 -0.75 4.49 4.30 1ds8M1 SER 181 HB2 0.20 0.03 -0.06 -0.04 3.95 4.07 1ds8M1 SER 181 HB3 0.18 0.11 -0.04 -0.04 3.93 4.13 1ds8M1 HIS 182 H 0.38 0.51 -0.28 -0.55 8.41 8.48 1ds8M1 HIS 182 HA 0.16 0.07 0.47 -0.75 4.63 4.58 1ds8M1 HIS 182 HB2 0.01 0.01 0.14 -0.04 3.26 3.38 1ds8M1 HIS 182 HB3 0.11 0.08 0.18 -0.04 3.20 3.53 1ds8M1 HIS 182 HD2 0.06 -0.02 -0.02 -0.04 6.97 6.94 1ds8M1 HIS 182 HE1 0.12 -0.06 0.04 -0.04 7.75 7.80 1ds8M1 LEU 183 H 0.10 0.32 -0.54 -0.55 8.37 7.70 1ds8M1 LEU 183 HA -0.17 0.05 0.55 -0.75 4.35 4.03 1ds8M1 LEU 183 HB2 0.02 0.21 0.22 -0.04 1.64 2.05 1ds8M1 LEU 183 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.54 1ds8M1 LEU 183 HG 0.03 0.31 0.17 -0.04 1.64 2.11 1ds8M1 LEU 183 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 1ds8M1 LEU 183 HD23 -0.19 -0.02 -0.00 -0.04 0.89 0.63 1ds8M1 ASP 184 H 0.11 0.45 0.00 -0.55 8.40 8.41 1ds8M1 ASP 184 HA 0.04 -0.01 0.43 -0.75 4.63 4.34 1ds8M1 ASP 184 HB2 0.14 0.16 0.18 -0.04 2.71 3.15 1ds8M1 ASP 184 HB3 0.08 -0.04 0.04 -0.04 2.70 2.74 1ds8M1 TRP 185 H 0.33 0.58 -0.14 -0.55 7.97 8.19 1ds8M1 TRP 185 HA 0.07 0.03 0.37 -0.75 4.62 4.34 1ds8M1 TRP 185 HB2 0.09 0.04 0.12 -0.04 3.23 3.43 1ds8M1 TRP 185 HB3 0.08 0.09 0.13 -0.04 3.23 3.49 1ds8M1 TRP 185 HD1 0.06 -0.01 0.01 -0.04 7.22 7.24 1ds8M1 TRP 185 HE1 0.08 0.28 -0.27 -0.04 10.20 10.25 1ds8M1 TRP 185 HE3 0.02 0.03 -0.32 -0.04 7.59 7.28 1ds8M1 TRP 185 HZ2 0.12 0.28 0.03 -0.04 7.44 7.83 1ds8M1 TRP 185 HZ3 -0.25 -0.07 -0.03 -0.04 7.13 6.73 1ds8M1 TRP 185 HH2 -0.46 -0.01 -0.00 -0.04 7.19 6.68 1ds8M1 THR 186 H 0.36 0.37 -0.34 -0.55 8.28 8.12 1ds8M1 THR 186 HA 0.25 0.04 0.41 -0.75 4.39 4.34 1ds8M1 THR 186 HB 0.08 0.11 0.20 -0.04 4.32 4.68 1ds8M1 THR 186 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 1ds8M1 ASN 187 H 0.04 0.56 -0.07 -0.55 8.53 8.52 1ds8M1 ASN 187 HA -0.03 -0.04 0.45 -0.75 4.76 4.39 1ds8M1 ASN 187 HB2 -0.01 0.01 0.14 -0.04 2.88 2.97 1ds8M1 ASN 187 HB3 -0.01 0.11 0.20 -0.04 2.79 3.06 1ds8M1 ASN 187 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1ds8M1 ASN 187 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 1ds8M1 ASN 188 H -0.04 0.78 -0.05 -0.55 8.53 8.68 1ds8M1 ASN 188 HA -0.08 -0.07 0.40 -0.75 4.76 4.26 1ds8M1 ASN 188 HB2 -0.05 0.03 0.12 -0.04 2.88 2.93 1ds8M1 ASN 188 HB3 -0.19 0.15 0.14 -0.04 2.79 2.85 1ds8M1 ASN 188 HD21 -0.14 -0.02 -0.06 -0.04 7.03 6.77 1ds8M1 ASN 188 HD22 -0.25 0.11 -0.13 -0.04 7.74 7.43 1ds8M1 PHE 189 H -0.23 0.66 -0.21 -0.55 8.34 8.01 1ds8M1 PHE 189 HA -0.28 0.04 0.37 -0.75 4.62 4.00 1ds8M1 PHE 189 HB2 -1.34 0.15 0.13 -0.04 3.15 2.05 1ds8M1 PHE 189 HB3 -0.42 0.07 0.15 -0.04 3.06 2.82 1ds8M1 PHE 189 HD2 -0.49 -0.00 -0.16 -0.04 7.28 6.58 1ds8M1 PHE 189 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.22 1ds8M1 PHE 189 HZ -0.26 0.15 0.07 -0.04 7.32 7.24 1ds8M1 SER 190 H 0.03 0.46 -0.17 -0.55 8.46 8.23 1ds8M1 SER 190 HA 0.08 0.00 0.43 -0.75 4.49 4.24 1ds8M1 SER 190 HB2 -0.08 0.10 0.17 -0.04 3.95 4.10 1ds8M1 SER 190 HB3 -0.07 0.19 0.22 -0.04 3.93 4.22 1ds8M1 LEU 191 H -0.05 0.57 0.00 -0.55 8.37 8.34 1ds8M1 LEU 191 HA -0.04 -0.09 0.42 -0.75 4.35 3.89 1ds8M1 LEU 191 HB2 -0.07 0.16 0.25 -0.04 1.64 1.94 1ds8M1 LEU 191 HB3 -0.07 0.03 0.02 -0.04 1.64 1.58 1ds8M1 LEU 191 HG -0.04 -0.02 0.04 -0.04 1.64 1.57 1ds8M1 LEU 191 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1ds8M1 LEU 191 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1ds8M1 VAL 192 H -0.14 0.80 -0.02 -0.55 8.24 8.33 1ds8M1 VAL 192 HA -0.19 -0.03 0.45 -0.75 4.13 3.61 1ds8M1 VAL 192 HB -0.32 0.13 0.11 -0.04 2.12 1.99 1ds8M1 VAL 192 HG13 -0.57 -0.01 -0.04 -0.04 0.97 0.31 1ds8M1 VAL 192 HG23 -0.17 -0.02 0.05 -0.04 0.95 0.76 1ds8M1 HIS 193 H -0.06 0.32 -0.46 -0.55 8.41 7.66 1ds8M1 HIS 193 HA -0.14 0.51 1.11 -0.75 4.63 5.36 1ds8M1 HIS 193 HB2 -0.08 0.02 0.10 -0.04 3.26 3.27 1ds8M1 HIS 193 HB3 0.11 -0.18 0.12 -0.04 3.20 3.21 1ds8M1 HIS 193 HD2 -0.21 -0.04 0.07 -0.04 6.97 6.75 1ds8M1 HIS 193 HE1 -0.91 0.00 -0.05 -0.04 7.75 6.74 1ds8M1 GLY 194 H -0.00 0.49 -0.19 -0.55 8.43 8.19 1ds8M1 GLY 194 HA2 0.08 0.08 0.37 -0.51 4.01 4.04 1ds8M1 GLY 194 HA3 0.16 -0.20 0.57 -0.51 4.01 4.03 1ds8M1 ASN 195 H 0.09 0.57 -0.03 -0.55 8.53 8.62 1ds8M1 ASN 195 HA -0.01 -0.03 0.32 -0.75 4.76 4.28 1ds8M1 ASN 195 HB2 0.17 0.02 -0.22 -0.04 2.88 2.82 1ds8M1 ASN 195 HB3 0.46 0.15 0.41 -0.04 2.79 3.76 1ds8M1 ASN 195 HD21 0.12 0.02 -0.02 -0.04 7.03 7.11 1ds8M1 ASN 195 HD22 0.13 0.05 -0.03 -0.04 7.74 7.84 1ds8M1 LEU 196 H -0.18 0.16 0.11 -0.55 8.37 7.91 1ds8M1 LEU 196 HA -0.13 0.16 0.43 -0.75 4.35 4.05 1ds8M1 LEU 196 HB2 -0.55 0.00 0.10 -0.04 1.64 1.16 1ds8M1 LEU 196 HB3 -0.91 -0.00 0.07 -0.04 1.64 0.75 1ds8M1 LEU 196 HG 0.02 0.00 0.01 -0.04 1.64 1.63 1ds8M1 LEU 196 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.76 1ds8M1 LEU 196 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 1ds8M1 PHE 197 H -0.22 0.08 -0.36 -0.55 8.34 7.28 1ds8M1 PHE 197 HA -0.00 0.08 0.37 -0.75 4.62 4.31 1ds8M1 PHE 197 HB2 -0.30 -0.00 -0.03 -0.04 3.15 2.78 1ds8M1 PHE 197 HB3 -0.22 0.05 0.02 -0.04 3.06 2.87 1ds8M1 PHE 197 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 1ds8M1 PHE 197 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 1ds8M1 PHE 197 HZ 0.04 0.01 -0.02 -0.04 7.32 7.32 1ds8M1 TYR 198 H 0.14 0.30 -0.61 -0.55 8.29 7.57 1ds8M1 TYR 198 HA 0.20 0.16 0.66 -0.75 4.56 4.82 1ds8M1 TYR 198 HB2 0.36 0.18 -0.10 -0.04 3.06 3.46 1ds8M1 TYR 198 HB3 0.41 0.08 -0.18 -0.04 2.98 3.24 1ds8M1 TYR 198 HD2 0.26 0.16 0.07 -0.04 7.15 7.60 1ds8M1 TYR 198 HE2 0.17 -0.01 -0.02 -0.04 6.85 6.95 1ds8M1 ASN 199 H -0.17 0.41 -0.25 -0.55 8.53 7.98 1ds8M1 ASN 199 HA -1.42 0.16 0.61 -0.75 4.76 3.35 1ds8M1 ASN 199 HB2 -1.54 0.04 0.13 -0.04 2.88 1.48 1ds8M1 ASN 199 HB3 -0.51 0.03 0.25 -0.04 2.79 2.52 1ds8M1 ASN 199 HD21 -0.32 0.26 0.12 -0.04 7.03 7.05 1ds8M1 ASN 199 HD22 -0.62 0.03 0.00 -0.04 7.74 7.12 1ds8M1 PRO 200 HA -0.10 0.10 0.36 -0.51 4.44 4.29 1ds8M1 PRO 200 HB2 -0.30 0.01 0.01 -0.04 2.28 1.95 1ds8M1 PRO 200 HB3 -0.02 0.11 0.11 -0.04 2.02 2.17 1ds8M1 PRO 200 HG2 -0.43 -0.09 0.09 -0.04 2.03 1.55 1ds8M1 PRO 200 HG3 -0.40 0.11 0.08 -0.04 2.03 1.78 1ds8M1 PRO 200 HD2 -1.24 0.05 0.26 -0.04 3.68 2.70 1ds8M1 PRO 200 HD3 -0.25 0.34 0.28 -0.04 3.65 3.97 1ds8M1 PHE 201 H -0.24 0.19 -0.20 -0.55 8.34 7.53 1ds8M1 PHE 201 HA -0.02 0.07 0.49 -0.75 4.62 4.39 1ds8M1 PHE 201 HB2 -0.19 0.01 0.07 -0.04 3.15 3.00 1ds8M1 PHE 201 HB3 -0.01 0.16 0.05 -0.04 3.06 3.21 1ds8M1 PHE 201 HD2 -0.03 -0.02 0.03 -0.04 7.28 7.22 1ds8M1 PHE 201 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 1ds8M1 PHE 201 HZ 0.07 0.02 -0.03 -0.04 7.32 7.35 1ds8M1 HIS 202 H -0.07 0.32 -0.34 -0.55 8.41 7.78 1ds8M1 HIS 202 HA -0.01 0.06 0.51 -0.75 4.63 4.43 1ds8M1 HIS 202 HB2 -0.17 -0.05 0.10 -0.04 3.26 3.10 1ds8M1 HIS 202 HB3 -0.13 0.33 0.15 -0.04 3.20 3.51 1ds8M1 HIS 202 HD2 0.13 0.06 -0.27 -0.04 6.97 6.84 1ds8M1 HIS 202 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1ds8M1 GLY 203 H -0.01 0.42 -0.18 -0.55 8.43 8.11 1ds8M1 GLY 203 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 1ds8M1 GLY 203 HA3 -0.04 0.12 0.28 -0.51 4.01 3.86 1ds8M1 LEU 204 H -0.05 0.40 -0.19 -0.55 8.37 7.98 1ds8M1 LEU 204 HA -0.18 0.04 0.47 -0.75 4.35 3.93 1ds8M1 LEU 204 HB2 0.13 0.06 0.14 -0.04 1.64 1.93 1ds8M1 LEU 204 HB3 0.26 -0.03 -0.00 -0.04 1.64 1.83 1ds8M1 LEU 204 HG -0.11 0.17 0.06 -0.04 1.64 1.72 1ds8M1 LEU 204 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 1ds8M1 LEU 204 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.78 1ds8M1 SER 205 H 0.06 0.51 -0.22 -0.55 8.46 8.27 1ds8M1 SER 205 HA 0.25 0.02 0.42 -0.75 4.49 4.44 1ds8M1 SER 205 HB2 0.09 0.07 0.15 -0.04 3.95 4.23 1ds8M1 SER 205 HB3 -0.10 0.12 0.16 -0.04 3.93 4.06 1ds8M1 ILE 206 H -0.21 0.49 -0.38 -0.55 8.25 7.60 1ds8M1 ILE 206 HA -0.32 -0.00 0.50 -0.75 4.18 3.60 1ds8M1 ILE 206 HB -0.29 0.18 0.15 -0.04 1.89 1.90 1ds8M1 ILE 206 HG12 -0.32 -0.07 0.02 -0.04 1.49 1.09 1ds8M1 ILE 206 HG13 -0.52 0.16 0.04 -0.04 1.21 0.85 1ds8M1 ILE 206 HG23 -0.84 -0.02 -0.10 -0.04 0.93 -0.07 1ds8M1 ILE 206 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 1ds8M1 ALA 207 H -0.24 0.50 -0.09 -0.55 8.40 8.01 1ds8M1 ALA 207 HA -0.15 -0.01 0.43 -0.75 4.34 3.86 1ds8M1 ALA 207 HB3 -0.40 0.04 0.16 -0.04 1.41 1.17 1ds8M1 PHE 208 H -0.16 0.57 -0.17 -0.55 8.34 8.02 1ds8M1 PHE 208 HA 0.08 0.01 0.53 -0.75 4.62 4.48 1ds8M1 PHE 208 HB2 0.06 0.07 0.02 -0.04 3.15 3.26 1ds8M1 PHE 208 HB3 0.09 0.24 0.09 -0.04 3.06 3.44 1ds8M1 PHE 208 HD2 0.09 0.01 -0.15 -0.04 7.28 7.19 1ds8M1 PHE 208 HE2 0.10 -0.04 -0.06 -0.04 7.38 7.34 1ds8M1 PHE 208 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.30 1ds8M1 LEU 209 H 0.04 0.48 -0.12 -0.55 8.37 8.22 1ds8M1 LEU 209 HA 0.13 0.02 0.49 -0.75 4.35 4.24 1ds8M1 LEU 209 HB2 0.03 0.07 0.17 -0.04 1.64 1.87 1ds8M1 LEU 209 HB3 -0.09 0.06 0.25 -0.04 1.64 1.81 1ds8M1 LEU 209 HG 0.15 -0.02 -0.16 -0.04 1.64 1.56 1ds8M1 LEU 209 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 1ds8M1 LEU 209 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1ds8M1 TYR 210 H -0.02 0.80 0.03 -0.55 8.29 8.55 1ds8M1 TYR 210 HA 0.05 0.01 0.45 -0.75 4.56 4.31 1ds8M1 TYR 210 HB2 -0.00 0.13 0.18 -0.04 3.06 3.33 1ds8M1 TYR 210 HB3 0.01 -0.06 0.02 -0.04 2.98 2.91 1ds8M1 TYR 210 HD2 0.01 -0.03 -0.02 -0.04 7.15 7.06 1ds8M1 TYR 210 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.78 1ds8M1 GLY 211 H 0.14 0.66 -0.18 -0.55 8.43 8.51 1ds8M1 GLY 211 HA2 0.10 -0.04 0.40 -0.51 4.01 3.97 1ds8M1 GLY 211 HA3 0.13 0.12 0.36 -0.51 4.01 4.12 1ds8M1 SER 212 H 0.17 0.54 -0.42 -0.55 8.46 8.20 1ds8M1 SER 212 HA 0.12 -0.02 0.53 -0.75 4.49 4.37 1ds8M1 SER 212 HB2 0.15 0.17 0.15 -0.04 3.95 4.38 1ds8M1 SER 212 HB3 0.14 -0.11 0.02 -0.04 3.93 3.94 1ds8M1 ALA 213 H 0.15 0.46 -0.14 -0.55 8.40 8.32 1ds8M1 ALA 213 HA 0.16 0.03 0.56 -0.75 4.34 4.34 1ds8M1 ALA 213 HB3 0.11 0.05 0.13 -0.04 1.41 1.65 1ds8M1 LEU 214 H 0.10 0.47 -0.10 -0.55 8.37 8.30 1ds8M1 LEU 214 HA 0.06 0.05 0.46 -0.75 4.35 4.16 1ds8M1 LEU 214 HB2 0.05 0.02 0.07 -0.04 1.64 1.74 1ds8M1 LEU 214 HB3 0.06 0.06 0.22 -0.04 1.64 1.94 1ds8M1 LEU 214 HG -0.03 -0.01 -0.30 -0.04 1.64 1.26 1ds8M1 LEU 214 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1ds8M1 LEU 214 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1ds8M1 LEU 215 H 0.06 0.72 -0.04 -0.55 8.37 8.57 1ds8M1 LEU 215 HA -0.08 0.02 0.43 -0.75 4.35 3.97 1ds8M1 LEU 215 HB2 -0.01 0.13 0.16 -0.04 1.64 1.89 1ds8M1 LEU 215 HB3 0.02 0.05 0.14 -0.04 1.64 1.81 1ds8M1 LEU 215 HG -0.11 -0.07 -0.09 -0.04 1.64 1.33 1ds8M1 LEU 215 HD13 -0.28 -0.01 0.03 -0.04 0.93 0.62 1ds8M1 LEU 215 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 1ds8M1 PHE 216 H 0.21 0.53 -0.25 -0.55 8.34 8.28 1ds8M1 PHE 216 HA 0.08 -0.02 0.54 -0.75 4.62 4.47 1ds8M1 PHE 216 HB2 0.06 0.25 0.18 -0.04 3.15 3.61 1ds8M1 PHE 216 HB3 0.06 0.05 0.01 -0.04 3.06 3.14 1ds8M1 PHE 216 HD2 0.09 -0.06 0.11 -0.04 7.28 7.38 1ds8M1 PHE 216 HE2 0.10 -0.01 0.00 -0.04 7.38 7.43 1ds8M1 PHE 216 HZ 0.08 -0.00 0.00 -0.04 7.32 7.36 1ds8M1 ALA 217 H 0.16 0.48 -0.29 -0.55 8.40 8.20 1ds8M1 ALA 217 HA 0.04 0.02 0.49 -0.75 4.34 4.13 1ds8M1 ALA 217 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 1ds8M1 MET 218 H 0.09 0.56 -0.15 -0.55 8.47 8.42 1ds8M1 MET 218 HA 0.23 0.03 0.35 -0.75 4.52 4.37 1ds8M1 MET 218 HB2 -0.09 0.08 0.24 -0.04 2.15 2.33 1ds8M1 MET 218 HB3 -0.28 -0.07 -0.03 -0.04 2.03 1.61 1ds8M1 MET 218 HG2 0.10 -0.04 0.02 -0.04 2.63 2.67 1ds8M1 MET 218 HG3 0.05 0.09 0.07 -0.04 2.56 2.73 1ds8M1 MET 218 HE3 -1.32 -0.01 -0.03 -0.04 2.10 0.70 1ds8M1 HIS 219 H 0.17 0.83 0.05 -0.55 8.41 8.91 1ds8M1 HIS 219 HA 0.02 -0.00 0.45 -0.75 4.63 4.35 1ds8M1 HIS 219 HB2 -0.08 0.03 0.11 -0.04 3.26 3.28 1ds8M1 HIS 219 HB3 0.13 0.02 0.16 -0.04 3.20 3.46 1ds8M1 HIS 219 HD2 0.07 0.02 -0.07 -0.04 6.97 6.94 1ds8M1 HIS 219 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.61 1ds8M1 GLY 220 H 0.27 0.65 -0.04 -0.55 8.43 8.77 1ds8M1 GLY 220 HA2 -0.06 -0.05 0.42 -0.51 4.01 3.81 1ds8M1 GLY 220 HA3 -0.03 0.14 0.35 -0.51 4.01 3.96 1ds8M1 ALA 221 H 0.03 0.61 -0.26 -0.55 8.40 8.23 1ds8M1 ALA 221 HA -0.07 0.02 0.48 -0.75 4.34 4.02 1ds8M1 ALA 221 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1ds8M1 THR 222 H 0.04 0.49 -0.19 -0.55 8.28 8.07 1ds8M1 THR 222 HA -0.10 0.04 0.45 -0.75 4.39 4.02 1ds8M1 THR 222 HB 0.10 0.03 0.18 -0.04 4.32 4.60 1ds8M1 THR 222 HG23 0.13 -0.03 -0.09 -0.04 1.22 1.19 1ds8M1 ILE 223 H -0.14 0.68 -0.03 -0.55 8.25 8.21 1ds8M1 ILE 223 HA -0.04 -0.03 0.31 -0.75 4.18 3.67 1ds8M1 ILE 223 HB -0.17 0.15 0.11 -0.04 1.89 1.94 1ds8M1 ILE 223 HG12 -0.55 0.17 0.03 -0.04 1.49 1.10 1ds8M1 ILE 223 HG13 -0.26 -0.04 -0.04 -0.04 1.21 0.83 1ds8M1 ILE 223 HG23 -0.04 -0.03 -0.27 -0.04 0.93 0.55 1ds8M1 ILE 223 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.75 1ds8M1 LEU 224 H -0.10 0.55 -0.18 -0.55 8.37 8.10 1ds8M1 LEU 224 HA -0.09 -0.03 0.43 -0.75 4.35 3.90 1ds8M1 LEU 224 HB2 -0.10 0.08 0.16 -0.04 1.64 1.74 1ds8M1 LEU 224 HB3 -0.12 0.07 0.04 -0.04 1.64 1.59 1ds8M1 LEU 224 HG -0.12 0.16 0.13 -0.04 1.64 1.77 1ds8M1 LEU 224 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1ds8M1 LEU 224 HD23 -0.13 -0.01 0.06 -0.04 0.89 0.76 1ds8M1 ALA 225 H -0.09 0.47 -0.32 -0.55 8.40 7.92 1ds8M1 ALA 225 HA -0.08 0.05 0.46 -0.75 4.34 4.01 1ds8M1 ALA 225 HB3 -0.13 0.02 0.13 -0.04 1.41 1.39 1ds8M1 VAL 226 H -0.01 0.43 -0.44 -0.55 8.24 7.66 1ds8M1 VAL 226 HA 0.18 0.22 1.01 -0.75 4.13 4.79 1ds8M1 VAL 226 HB 0.30 -0.18 0.21 -0.04 2.12 2.40 1ds8M1 VAL 226 HG13 0.09 0.04 -0.11 -0.04 0.97 0.95 1ds8M1 VAL 226 HG23 0.06 0.05 -0.02 -0.04 0.95 0.99 1ds8M1 SER 227 H -0.06 0.59 -0.22 -0.55 8.46 8.23 1ds8M1 SER 227 HA -0.01 -0.26 0.59 -0.75 4.49 4.06 1ds8M1 SER 227 HB2 -0.04 -0.07 0.13 -0.04 3.95 3.94 1ds8M1 SER 227 HB3 -0.05 0.04 0.10 -0.04 3.93 3.99 1ds8M1 ARG 228 H -0.24 0.23 -0.38 -0.55 8.46 7.52 1ds8M1 ARG 228 HA -0.20 0.12 0.46 -0.75 4.34 3.96 1ds8M1 ARG 228 HB2 -0.44 0.00 0.11 -0.04 1.90 1.53 1ds8M1 ARG 228 HB3 -0.28 0.08 0.06 -0.04 1.80 1.62 1ds8M1 ARG 228 HG2 -0.72 -0.04 -0.05 -0.04 1.67 0.82 1ds8M1 ARG 228 HG3 -2.56 -0.04 -0.25 -0.04 1.67 -1.22 1ds8M1 ARG 228 HD2 -0.25 0.02 0.03 -0.04 3.22 2.97 1ds8M1 ARG 228 HD3 -0.38 -0.04 0.00 -0.04 3.22 2.76 1ds8M1 PHE 229 H -0.11 0.27 -0.69 -0.55 8.34 7.26 1ds8M1 PHE 229 HA 0.00 0.23 0.79 -0.75 4.62 4.89 1ds8M1 PHE 229 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 1ds8M1 PHE 229 HB3 -0.00 -0.11 0.12 -0.04 3.06 3.02 1ds8M1 PHE 229 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 1ds8M1 PHE 229 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.38 1ds8M1 PHE 229 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 1ds8M1 GLY 230 H 0.01 0.47 -0.23 -0.55 8.43 8.13 1ds8M1 GLY 230 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1ds8M1 GLY 230 HA3 0.05 0.08 0.42 -0.51 4.01 4.05 1ds8M1 GLY 231 H 0.06 0.26 0.00 -0.55 8.43 8.21 1ds8M1 GLY 231 HA2 0.07 -0.02 0.18 -0.51 4.01 3.72 1ds8M1 GLY 231 HA3 0.05 0.16 0.10 -0.51 4.01 3.81 1ds8M1 GLU 232 H 0.01 0.13 -0.18 -0.55 8.60 8.01 1ds8M1 GLU 232 HA 0.02 0.08 0.38 -0.75 4.29 4.02 1ds8M1 GLU 232 HB2 -0.00 0.00 0.10 -0.04 2.09 2.14 1ds8M1 GLU 232 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 1ds8M1 GLU 232 HG2 -0.00 -0.01 -0.22 -0.04 2.34 2.07 1ds8M1 GLU 232 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.27 1ds8M1 ARG 233 H 0.02 0.39 -0.47 -0.55 8.46 7.86 1ds8M1 ARG 233 HA 0.00 0.06 0.58 -0.75 4.34 4.23 1ds8M1 ARG 233 HB2 0.02 0.26 0.21 -0.04 1.90 2.35 1ds8M1 ARG 233 HB3 0.01 -0.12 0.18 -0.04 1.80 1.83 1ds8M1 ARG 233 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1ds8M1 ARG 233 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.53 1ds8M1 ARG 233 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1ds8M1 ARG 233 HD3 0.02 0.06 0.08 -0.04 3.22 3.34 1ds8M1 GLU 234 H 0.02 0.65 -0.21 -0.55 8.60 8.52 1ds8M1 GLU 234 HA 0.05 0.08 0.34 -0.75 4.29 4.01 1ds8M1 GLU 234 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1ds8M1 GLU 234 HB3 0.07 -0.01 0.01 -0.04 1.99 2.02 1ds8M1 GLU 234 HG2 0.14 0.06 0.03 -0.04 2.34 2.53 1ds8M1 GLU 234 HG3 0.08 0.16 0.04 -0.04 2.34 2.57 1ds8M1 LEU 235 H -0.03 0.17 -0.07 -0.55 8.37 7.90 1ds8M1 LEU 235 HA -0.03 0.07 0.41 -0.75 4.35 4.05 1ds8M1 LEU 235 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.65 1ds8M1 LEU 235 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.62 1ds8M1 LEU 235 HG -0.08 -0.03 0.06 -0.04 1.64 1.56 1ds8M1 LEU 235 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 1ds8M1 LEU 235 HD23 -0.08 0.01 0.02 -0.04 0.89 0.80 1ds8M1 GLU 236 H -0.00 0.19 -0.24 -0.55 8.60 8.00 1ds8M1 GLU 236 HA -0.00 0.08 0.48 -0.75 4.29 4.09 1ds8M1 GLU 236 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1ds8M1 GLU 236 HB3 0.01 0.14 0.04 -0.04 1.99 2.14 1ds8M1 GLU 236 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1ds8M1 GLU 236 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1ds8M1 GLN 237 H 0.02 0.32 -0.22 -0.55 8.47 8.04 1ds8M1 GLN 237 HA 0.02 0.16 0.33 -0.75 4.36 4.13 1ds8M1 GLN 237 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 1ds8M1 GLN 237 HB3 0.04 -0.17 0.04 -0.04 2.02 1.89 1ds8M1 GLN 237 HG2 0.04 0.21 0.00 -0.04 2.40 2.61 1ds8M1 GLN 237 HG3 0.05 0.07 -0.08 -0.04 2.39 2.40 1ds8M1 GLN 237 HE21 0.04 -0.15 0.05 -0.04 6.97 6.88 1ds8M1 GLN 237 HE22 0.04 0.19 -0.03 -0.04 7.69 7.86 1ds8M1 ILE 238 H 0.02 0.37 -0.43 -0.55 8.25 7.66 1ds8M1 ILE 238 HA 0.03 -0.07 0.50 -0.75 4.18 3.88 1ds8M1 ILE 238 HB 0.00 0.20 0.16 -0.04 1.89 2.20 1ds8M1 ILE 238 HG12 0.05 -0.28 -0.14 -0.04 1.49 1.09 1ds8M1 ILE 238 HG13 0.04 0.23 -0.10 -0.04 1.21 1.34 1ds8M1 ILE 238 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1ds8M1 ILE 238 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1ds8M1 ALA 239 H 0.01 0.35 -0.09 -0.55 8.40 8.11 1ds8M1 ALA 239 HA 0.01 0.05 0.52 -0.75 4.34 4.16 1ds8M1 ALA 239 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1ds8M1 ASP 240 H 0.01 0.44 -0.41 -0.55 8.40 7.89 1ds8M1 ASP 240 HA 0.01 0.06 0.66 -0.75 4.63 4.61 1ds8M1 ASP 240 HB2 0.01 -0.01 -0.23 -0.04 2.71 2.44 1ds8M1 ASP 240 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1ds8M1 ARG 241 H 0.01 0.11 -0.01 -0.55 8.46 8.01 1ds8M1 ARG 241 HA 0.02 0.11 0.51 -0.75 4.34 4.23 1ds8M1 ARG 241 HB2 0.02 0.04 0.16 -0.04 1.90 2.07 1ds8M1 ARG 241 HB3 0.01 -0.01 0.10 -0.04 1.80 1.85 1ds8M1 ARG 241 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.59 1ds8M1 ARG 241 HG3 0.01 -0.07 0.09 -0.04 1.67 1.66 1ds8M1 ARG 241 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 1ds8M1 ARG 241 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1ds8M1 GLY 242 H 0.01 -0.01 0.31 -0.55 8.43 8.19 1ds8M1 GLY 242 HA2 -0.01 0.30 0.96 -0.51 4.01 4.76 1ds8M1 GLY 242 HA3 0.01 0.08 0.43 -0.51 4.01 4.01 1ds8M1 THR 243 H -0.05 0.27 0.19 -0.55 8.28 8.15 1ds8M1 THR 243 HA -0.13 0.06 0.39 -0.75 4.39 3.96 1ds8M1 THR 243 HB -0.13 0.05 0.16 -0.04 4.32 4.36 1ds8M1 THR 243 HG23 -0.25 0.02 0.00 -0.04 1.22 0.95 1ds8M1 ALA 244 H -0.03 0.08 -0.42 -0.55 8.40 7.48 1ds8M1 ALA 244 HA -0.04 0.12 0.46 -0.75 4.34 4.13 1ds8M1 ALA 244 HB3 0.12 0.05 -0.01 -0.04 1.41 1.52 1ds8M1 ALA 245 H -0.00 0.14 -0.04 -0.55 8.40 7.95 1ds8M1 ALA 245 HA 0.03 0.07 0.41 -0.75 4.34 4.10 1ds8M1 ALA 245 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1ds8M1 GLU 246 H -0.06 0.38 -0.19 -0.55 8.60 8.18 1ds8M1 GLU 246 HA -0.06 0.04 0.45 -0.75 4.29 3.98 1ds8M1 GLU 246 HB2 -0.11 0.05 0.11 -0.04 2.09 2.09 1ds8M1 GLU 246 HB3 -0.09 0.01 0.01 -0.04 1.99 1.88 1ds8M1 GLU 246 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.20 1ds8M1 GLU 246 HG3 -0.04 0.15 -0.08 -0.04 2.34 2.33 1ds8M1 ARG 247 H -0.16 0.59 -0.10 -0.55 8.46 8.24 1ds8M1 ARG 247 HA -0.22 0.02 0.39 -0.75 4.34 3.77 1ds8M1 ARG 247 HB2 -0.16 0.08 0.13 -0.04 1.90 1.90 1ds8M1 ARG 247 HB3 -0.13 -0.01 0.05 -0.04 1.80 1.67 1ds8M1 ARG 247 HG2 -0.24 -0.07 0.04 -0.04 1.67 1.36 1ds8M1 ARG 247 HG3 -0.35 0.35 0.21 -0.04 1.67 1.84 1ds8M1 ARG 247 HD2 -1.03 -0.00 -0.02 -0.04 3.22 2.13 1ds8M1 ARG 247 HD3 -0.25 0.00 0.01 -0.04 3.22 2.94 1ds8M1 ALA 248 H -0.04 0.41 -0.29 -0.55 8.40 7.93 1ds8M1 ALA 248 HA 0.01 0.08 0.44 -0.75 4.34 4.12 1ds8M1 ALA 248 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1ds8M1 ALA 249 H -0.00 0.51 -0.14 -0.55 8.40 8.22 1ds8M1 ALA 249 HA 0.11 -0.05 0.47 -0.75 4.34 4.11 1ds8M1 ALA 249 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 1ds8M1 LEU 250 H -0.20 0.70 -0.02 -0.55 8.37 8.30 1ds8M1 LEU 250 HA -0.48 -0.04 0.33 -0.75 4.35 3.40 1ds8M1 LEU 250 HB2 -0.62 0.08 0.08 -0.04 1.64 1.14 1ds8M1 LEU 250 HB3 -1.64 -0.02 0.01 -0.04 1.64 -0.05 1ds8M1 LEU 250 HG -0.24 0.15 0.09 -0.04 1.64 1.60 1ds8M1 LEU 250 HD13 -0.24 -0.02 -0.06 -0.04 0.93 0.57 1ds8M1 LEU 250 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1ds8M1 PHE 251 H -0.15 0.43 -0.44 -0.55 8.34 7.62 1ds8M1 PHE 251 HA -0.34 0.03 0.40 -0.75 4.62 3.96 1ds8M1 PHE 251 HB2 -0.32 0.05 0.13 -0.04 3.15 2.96 1ds8M1 PHE 251 HB3 -0.47 0.12 0.17 -0.04 3.06 2.84 1ds8M1 PHE 251 HD2 -1.42 -0.00 -0.13 -0.04 7.28 5.70 1ds8M1 PHE 251 HE2 -1.41 -0.01 -0.04 -0.04 7.38 5.87 1ds8M1 PHE 251 HZ -0.44 -0.01 -0.03 -0.04 7.32 6.80 1ds8M1 TRP 252 H 0.09 0.40 -0.11 -0.55 7.97 7.80 1ds8M1 TRP 252 HA -0.09 0.04 0.56 -0.75 4.62 4.37 1ds8M1 TRP 252 HB2 -0.09 0.05 0.25 -0.04 3.23 3.40 1ds8M1 TRP 252 HB3 -0.20 0.06 0.13 -0.04 3.23 3.17 1ds8M1 TRP 252 HD1 0.02 0.15 0.07 -0.04 7.22 7.42 1ds8M1 TRP 252 HE1 -0.06 -0.00 -0.02 -0.04 10.20 10.08 1ds8M1 TRP 252 HE3 -0.03 -0.03 0.06 -0.04 7.59 7.55 1ds8M1 TRP 252 HZ2 -0.04 0.05 0.00 -0.04 7.44 7.41 1ds8M1 TRP 252 HZ3 0.08 0.01 -0.02 -0.04 7.13 7.16 1ds8M1 TRP 252 HH2 0.10 0.00 -0.02 -0.04 7.19 7.24 1ds8M1 ARG 253 H -0.01 0.62 -0.05 -0.55 8.46 8.47 1ds8M1 ARG 253 HA 0.10 -0.01 0.13 -0.75 4.34 3.81 1ds8M1 ARG 253 HB2 0.04 -0.06 -0.17 -0.04 1.90 1.66 1ds8M1 ARG 253 HB3 -0.10 0.01 -0.00 -0.04 1.80 1.66 1ds8M1 ARG 253 HG2 0.32 0.05 -0.36 -0.04 1.67 1.64 1ds8M1 ARG 253 HG3 0.17 0.03 -0.21 -0.04 1.67 1.62 1ds8M1 ARG 253 HD2 0.07 -0.03 -0.11 -0.04 3.22 3.12 1ds8M1 ARG 253 HD3 0.19 0.00 -0.10 -0.04 3.22 3.28 1ds8M1 TRP 254 H -0.06 0.63 -0.25 -0.55 7.97 7.74 1ds8M1 TRP 254 HA -0.05 0.02 0.41 -0.75 4.62 4.25 1ds8M1 TRP 254 HB2 -0.22 0.15 0.12 -0.04 3.23 3.24 1ds8M1 TRP 254 HB3 -0.13 -0.06 0.07 -0.04 3.23 3.06 1ds8M1 TRP 254 HD1 -0.02 -0.04 -0.21 -0.04 7.22 6.91 1ds8M1 TRP 254 HE1 -0.01 -0.05 -0.04 -0.04 10.20 10.06 1ds8M1 TRP 254 HE3 -0.10 0.03 -0.03 -0.04 7.59 7.45 1ds8M1 TRP 254 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 1ds8M1 TRP 254 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 1ds8M1 TRP 254 HH2 -0.02 -0.03 -0.03 -0.04 7.19 7.07 1ds8M1 THR 255 H -0.09 0.17 -0.48 -0.55 8.28 7.33 1ds8M1 THR 255 HA -0.11 0.10 0.70 -0.75 4.39 4.32 1ds8M1 THR 255 HB -0.23 -0.03 0.24 -0.04 4.32 4.25 1ds8M1 THR 255 HG23 -0.04 -0.03 -0.12 -0.04 1.22 1.00 1ds8M1 MET 256 H 0.13 0.76 0.20 -0.55 8.47 9.01 1ds8M1 MET 256 HA 0.15 0.22 0.97 -0.75 4.52 5.10 1ds8M1 MET 256 HB2 0.28 -0.05 0.18 -0.04 2.15 2.53 1ds8M1 MET 256 HB3 0.22 -0.02 -0.02 -0.04 2.03 2.16 1ds8M1 MET 256 HG2 0.23 0.12 0.15 -0.04 2.63 3.09 1ds8M1 MET 256 HG3 -0.13 -0.07 -0.06 -0.04 2.56 2.25 1ds8M1 MET 256 HE3 -1.21 -0.00 -0.08 -0.04 2.10 0.77 1ds8M1 GLY 257 H 0.16 0.45 -0.04 -0.55 8.43 8.45 1ds8M1 GLY 257 HA2 0.17 0.07 0.38 -0.51 4.01 4.12 1ds8M1 GLY 257 HA3 0.20 0.06 0.48 -0.51 4.01 4.24 1ds8M1 PHE 258 H 0.23 0.26 -0.31 -0.55 8.34 7.96 1ds8M1 PHE 258 HA 0.08 0.09 0.55 -0.75 4.62 4.58 1ds8M1 PHE 258 HB2 0.07 -0.05 0.12 -0.04 3.15 3.25 1ds8M1 PHE 258 HB3 0.06 0.11 -0.16 -0.04 3.06 3.03 1ds8M1 PHE 258 HD2 0.05 0.10 -0.15 -0.04 7.28 7.25 1ds8M1 PHE 258 HE2 -0.16 -0.00 -0.06 -0.04 7.38 7.12 1ds8M1 PHE 258 HZ -0.21 -0.03 -0.06 -0.04 7.32 6.98 1ds8M1 ASN 259 H 0.13 0.24 0.15 -0.55 8.53 8.51 1ds8M1 ASN 259 HA -0.23 0.16 0.70 -0.75 4.76 4.64 1ds8M1 ASN 259 HB2 0.04 -0.07 0.22 -0.04 2.88 3.03 1ds8M1 ASN 259 HB3 0.05 0.12 -0.09 -0.04 2.79 2.82 1ds8M1 ASN 259 HD21 0.06 -0.05 -0.14 -0.04 7.03 6.86 1ds8M1 ASN 259 HD22 0.06 0.30 -0.25 -0.04 7.74 7.81 1ds8M1 ALA 260 H -0.03 0.16 0.14 -0.55 8.40 8.12 1ds8M1 ALA 260 HA 0.16 0.21 0.85 -0.75 4.34 4.81 1ds8M1 ALA 260 HB3 0.02 -0.02 0.02 -0.04 1.41 1.38 1ds8M1 THR 261 H 0.12 0.03 0.19 -0.55 8.28 8.08 1ds8M1 THR 261 HA 0.07 0.32 0.87 -0.75 4.39 4.90 1ds8M1 THR 261 HB 0.07 0.01 0.18 -0.04 4.32 4.54 1ds8M1 THR 261 HG23 0.07 0.06 -0.05 -0.04 1.22 1.26 1ds8M1 MET 262 H 0.07 0.25 0.14 -0.55 8.47 8.38 1ds8M1 MET 262 HA 0.13 0.13 0.36 -0.75 4.52 4.39 1ds8M1 MET 262 HB2 0.07 0.01 0.08 -0.04 2.15 2.28 1ds8M1 MET 262 HB3 0.08 0.03 -0.05 -0.04 2.03 2.05 1ds8M1 MET 262 HG2 0.08 0.01 -0.04 -0.04 2.63 2.64 1ds8M1 MET 262 HG3 0.13 -0.01 -0.04 -0.04 2.56 2.61 1ds8M1 MET 262 HE3 0.07 0.03 -0.06 -0.04 2.10 2.10 1ds8M1 GLU 263 H 0.09 0.06 -0.14 -0.55 8.60 8.07 1ds8M1 GLU 263 HA 0.15 0.21 0.67 -0.75 4.29 4.56 1ds8M1 GLU 263 HB2 0.04 0.07 0.06 -0.04 2.09 2.22 1ds8M1 GLU 263 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 1ds8M1 GLU 263 HG2 0.06 -0.03 -0.45 -0.04 2.34 1.88 1ds8M1 GLU 263 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1ds8M1 GLY 264 H 0.10 0.00 -0.10 -0.55 8.43 7.88 1ds8M1 GLY 264 HA2 0.08 0.10 0.39 -0.51 4.01 4.07 1ds8M1 GLY 264 HA3 0.13 0.04 0.34 -0.51 4.01 4.01 1ds8M1 ILE 265 H 0.08 0.61 -0.19 -0.55 8.25 8.20 1ds8M1 ILE 265 HA 0.17 0.03 0.38 -0.75 4.18 4.01 1ds8M1 ILE 265 HB -0.07 0.03 0.05 -0.04 1.89 1.85 1ds8M1 ILE 265 HG12 -0.30 0.05 -0.03 -0.04 1.49 1.16 1ds8M1 ILE 265 HG13 -0.67 -0.03 -0.09 -0.04 1.21 0.38 1ds8M1 ILE 265 HG23 -0.45 0.04 -0.11 -0.04 0.93 0.36 1ds8M1 ILE 265 HD13 -0.27 -0.01 0.04 -0.04 0.88 0.60 1ds8M1 HIS 266 H 0.03 0.39 -0.48 -0.55 8.41 7.81 1ds8M1 HIS 266 HA -0.11 0.07 0.58 -0.75 4.63 4.42 1ds8M1 HIS 266 HB2 -0.04 0.19 0.12 -0.04 3.26 3.49 1ds8M1 HIS 266 HB3 -0.07 -0.05 0.11 -0.04 3.20 3.15 1ds8M1 HIS 266 HD2 -0.07 -0.02 0.01 -0.04 6.97 6.85 1ds8M1 HIS 266 HE1 0.12 0.01 0.05 -0.04 7.75 7.89 1ds8M1 ARG 267 H 0.10 0.47 -0.20 -0.55 8.46 8.28 1ds8M1 ARG 267 HA 0.13 0.06 0.61 -0.75 4.34 4.38 1ds8M1 ARG 267 HB2 -0.00 0.16 0.20 -0.04 1.90 2.22 1ds8M1 ARG 267 HB3 0.10 -0.01 0.04 -0.04 1.80 1.89 1ds8M1 ARG 267 HG2 0.12 -0.02 0.00 -0.04 1.67 1.73 1ds8M1 ARG 267 HG3 0.08 0.05 0.01 -0.04 1.67 1.76 1ds8M1 ARG 267 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1ds8M1 ARG 267 HD3 0.07 0.02 0.00 -0.04 3.22 3.27 1ds8M1 TRP 268 H 0.24 0.38 -0.01 -0.55 7.97 8.03 1ds8M1 TRP 268 HA 0.11 0.05 0.38 -0.75 4.62 4.40 1ds8M1 TRP 268 HB2 -0.09 0.12 0.17 -0.04 3.23 3.38 1ds8M1 TRP 268 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.14 1ds8M1 TRP 268 HD1 -0.04 -0.06 -0.18 -0.04 7.22 6.90 1ds8M1 TRP 268 HE1 0.05 -0.00 -0.07 -0.04 10.20 10.13 1ds8M1 TRP 268 HE3 0.06 -0.02 0.02 -0.04 7.59 7.61 1ds8M1 TRP 268 HZ2 0.15 0.02 -0.05 -0.04 7.44 7.53 1ds8M1 TRP 268 HZ3 0.07 0.01 -0.03 -0.04 7.13 7.15 1ds8M1 TRP 268 HH2 0.07 0.03 -0.03 -0.04 7.19 7.21 1ds8M1 ALA 269 H 0.09 0.34 -0.34 -0.55 8.40 7.94 1ds8M1 ALA 269 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1ds8M1 ALA 269 HB3 -0.20 0.03 0.09 -0.04 1.41 1.29 1ds8M1 ILE 270 H 0.01 0.50 -0.08 -0.55 8.25 8.13 1ds8M1 ILE 270 HA -0.07 0.02 0.40 -0.75 4.18 3.78 1ds8M1 ILE 270 HB -0.06 0.08 0.19 -0.04 1.89 2.06 1ds8M1 ILE 270 HG12 -0.29 -0.03 -0.02 -0.04 1.49 1.11 1ds8M1 ILE 270 HG13 -0.09 -0.02 0.10 -0.04 1.21 1.16 1ds8M1 ILE 270 HG23 -0.28 0.02 0.07 -0.04 0.93 0.70 1ds8M1 ILE 270 HD13 -0.06 0.00 0.03 -0.04 0.88 0.81 1ds8M1 TRP 271 H 0.17 0.47 -0.29 -0.55 7.97 7.77 1ds8M1 TRP 271 HA -0.03 0.00 0.48 -0.75 4.62 4.32 1ds8M1 TRP 271 HB2 -0.03 0.16 0.11 -0.04 3.23 3.43 1ds8M1 TRP 271 HB3 -0.07 -0.02 -0.04 -0.04 3.23 3.07 1ds8M1 TRP 271 HD1 -0.09 0.20 0.03 -0.04 7.22 7.32 1ds8M1 TRP 271 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.07 1ds8M1 TRP 271 HE3 -0.10 -0.03 0.01 -0.04 7.59 7.42 1ds8M1 TRP 271 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 1ds8M1 TRP 271 HZ3 -0.09 0.00 -0.04 -0.04 7.13 6.96 1ds8M1 TRP 271 HH2 -0.09 0.01 -0.04 -0.04 7.19 7.03 1ds8M1 MET 272 H 0.23 0.52 -0.12 -0.55 8.47 8.56 1ds8M1 MET 272 HA 0.22 -0.00 0.38 -0.75 4.52 4.36 1ds8M1 MET 272 HB2 0.24 0.09 0.14 -0.04 2.15 2.58 1ds8M1 MET 272 HB3 0.13 0.07 0.18 -0.04 2.03 2.37 1ds8M1 MET 272 HG2 0.14 0.03 -0.21 -0.04 2.63 2.56 1ds8M1 MET 272 HG3 0.20 0.03 -0.28 -0.04 2.56 2.47 1ds8M1 MET 272 HE3 0.17 0.03 -0.00 -0.04 2.10 2.25 1ds8M1 ALA 273 H 0.06 0.47 -0.20 -0.55 8.40 8.18 1ds8M1 ALA 273 HA 0.10 0.09 0.50 -0.75 4.34 4.27 1ds8M1 ALA 273 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1ds8M1 VAL 274 H -0.02 0.66 0.07 -0.55 8.24 8.39 1ds8M1 VAL 274 HA 0.02 -0.01 0.43 -0.75 4.13 3.81 1ds8M1 VAL 274 HB -0.20 0.13 0.24 -0.04 2.12 2.26 1ds8M1 VAL 274 HG13 -0.14 -0.03 -0.12 -0.04 0.97 0.64 1ds8M1 VAL 274 HG23 -0.13 -0.00 0.14 -0.04 0.95 0.91 1ds8M1 LEU 275 H -0.04 0.71 -0.28 -0.55 8.37 8.21 1ds8M1 LEU 275 HA -0.07 -0.06 0.40 -0.75 4.35 3.87 1ds8M1 LEU 275 HB2 -0.90 0.21 0.07 -0.04 1.64 0.98 1ds8M1 LEU 275 HB3 -1.36 -0.09 0.03 -0.04 1.64 0.18 1ds8M1 LEU 275 HG 0.11 0.15 0.09 -0.04 1.64 1.95 1ds8M1 LEU 275 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.44 1ds8M1 LEU 275 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 1ds8M1 VAL 276 H 0.04 0.52 -0.41 -0.55 8.24 7.84 1ds8M1 VAL 276 HA 0.23 0.03 0.45 -0.75 4.13 4.09 1ds8M1 VAL 276 HB 0.11 0.10 0.18 -0.04 2.12 2.47 1ds8M1 VAL 276 HG13 0.11 0.00 -0.10 -0.04 0.97 0.94 1ds8M1 VAL 276 HG23 0.18 0.01 -0.08 -0.04 0.95 1.02 1ds8M1 THR 277 H 0.11 0.31 -0.05 -0.55 8.28 8.10 1ds8M1 THR 277 HA 0.14 0.07 0.60 -0.75 4.39 4.44 1ds8M1 THR 277 HB 0.19 0.04 0.13 -0.04 4.32 4.63 1ds8M1 THR 277 HG23 0.12 -0.01 0.03 -0.04 1.22 1.32 1ds8M1 LEU 278 H 0.13 0.37 -0.20 -0.55 8.37 8.13 1ds8M1 LEU 278 HA 0.26 0.06 0.49 -0.75 4.35 4.41 1ds8M1 LEU 278 HB2 0.06 0.21 0.09 -0.04 1.64 1.96 1ds8M1 LEU 278 HB3 0.07 0.00 0.09 -0.04 1.64 1.76 1ds8M1 LEU 278 HG -0.07 -0.01 -0.04 -0.04 1.64 1.47 1ds8M1 LEU 278 HD13 -0.23 -0.01 0.03 -0.04 0.93 0.68 1ds8M1 LEU 278 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1ds8M1 THR 279 H 0.16 0.63 0.02 -0.55 8.28 8.54 1ds8M1 THR 279 HA 0.23 0.02 0.45 -0.75 4.39 4.34 1ds8M1 THR 279 HB 0.45 -0.05 0.09 -0.04 4.32 4.77 1ds8M1 THR 279 HG23 0.34 -0.00 0.04 -0.04 1.22 1.56 1ds8M1 GLY 280 H 0.18 0.44 -0.19 -0.55 8.43 8.31 1ds8M1 GLY 280 HA2 0.10 0.00 0.35 -0.51 4.01 3.95 1ds8M1 GLY 280 HA3 0.10 0.10 0.35 -0.51 4.01 4.05 1ds8M1 GLY 281 H 0.19 0.64 -0.22 -0.55 8.43 8.50 1ds8M1 GLY 281 HA2 -0.26 0.01 0.40 -0.51 4.01 3.64 1ds8M1 GLY 281 HA3 -0.44 0.09 0.26 -0.51 4.01 3.41 1ds8M1 ILE 282 H 0.25 0.42 -0.23 -0.55 8.25 8.14 1ds8M1 ILE 282 HA 0.12 0.02 0.42 -0.75 4.18 3.99 1ds8M1 ILE 282 HB -0.49 0.12 0.20 -0.04 1.89 1.67 1ds8M1 ILE 282 HG12 0.10 -0.04 0.03 -0.04 1.49 1.54 1ds8M1 ILE 282 HG13 0.31 0.13 0.10 -0.04 1.21 1.71 1ds8M1 ILE 282 HG23 -0.91 -0.02 -0.12 -0.04 0.93 -0.16 1ds8M1 ILE 282 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.69 1ds8M1 GLY 283 H -0.06 0.61 -0.09 -0.55 8.43 8.34 1ds8M1 GLY 283 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 1ds8M1 GLY 283 HA3 0.02 -0.02 0.22 -0.51 4.01 3.72 1ds8M1 ILE 284 H -0.02 0.46 -0.23 -0.55 8.25 7.90 1ds8M1 ILE 284 HA 0.10 0.05 0.57 -0.75 4.18 4.15 1ds8M1 ILE 284 HB -0.11 0.06 0.11 -0.04 1.89 1.91 1ds8M1 ILE 284 HG12 -0.03 0.15 0.03 -0.04 1.49 1.60 1ds8M1 ILE 284 HG13 -0.10 -0.04 -0.02 -0.04 1.21 1.01 1ds8M1 ILE 284 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.67 1ds8M1 ILE 284 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.54 1ds8M1 LEU 285 H -0.05 0.48 -0.08 -0.55 8.37 8.17 1ds8M1 LEU 285 HA -0.02 0.05 0.41 -0.75 4.35 4.04 1ds8M1 LEU 285 HB2 -0.16 0.04 0.14 -0.04 1.64 1.61 1ds8M1 LEU 285 HB3 0.02 0.07 0.17 -0.04 1.64 1.86 1ds8M1 LEU 285 HG 0.04 0.00 -0.13 -0.04 1.64 1.52 1ds8M1 LEU 285 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1ds8M1 LEU 285 HD23 0.19 -0.03 -0.04 -0.04 0.89 0.97 1ds8M1 LEU 286 H 0.09 0.41 -0.24 -0.55 8.37 8.09 1ds8M1 LEU 286 HA 0.08 0.04 0.49 -0.75 4.35 4.20 1ds8M1 LEU 286 HB2 0.36 0.09 0.07 -0.04 1.64 2.11 1ds8M1 LEU 286 HB3 0.20 -0.11 0.06 -0.04 1.64 1.76 1ds8M1 LEU 286 HG 0.03 0.16 0.03 -0.04 1.64 1.82 1ds8M1 LEU 286 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.95 1ds8M1 LEU 286 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1ds8M1 SER 287 H 0.22 0.27 -0.49 -0.55 8.46 7.91 1ds8M1 SER 287 HA 0.13 0.04 0.61 -0.75 4.49 4.50 1ds8M1 SER 287 HB2 0.29 0.18 0.24 -0.04 3.95 4.61 1ds8M1 SER 287 HB3 -0.62 0.00 0.03 -0.04 3.93 3.30 1ds8M1 GLY 288 H 0.02 0.84 0.33 -0.55 8.43 9.08 1ds8M1 GLY 288 HA2 0.04 -0.03 0.29 -0.51 4.01 3.80 1ds8M1 GLY 288 HA3 0.19 0.16 0.55 -0.51 4.01 4.40 1ds8M1 THR 289 H 0.03 0.15 -0.73 -0.55 8.28 7.18 1ds8M1 THR 289 HA -0.00 0.20 0.72 -0.75 4.39 4.55 1ds8M1 THR 289 HB 0.01 -0.06 -0.03 -0.04 4.32 4.20 1ds8M1 THR 289 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 1ds8M1 VAL 290 H -0.03 0.25 0.13 -0.55 8.24 8.05 1ds8M1 VAL 290 HA -0.02 0.21 0.91 -0.75 4.13 4.47 1ds8M1 VAL 290 HB -0.01 0.04 0.14 -0.04 2.12 2.25 1ds8M1 VAL 290 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1ds8M1 VAL 290 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1ds8M1 VAL 291 H -0.17 0.34 0.23 -0.55 8.24 8.09 1ds8M1 VAL 291 HA -0.26 0.16 0.93 -0.75 4.13 4.22 1ds8M1 VAL 291 HB -1.24 0.04 0.03 -0.04 2.12 0.91 1ds8M1 VAL 291 HG13 -1.31 -0.02 -0.29 -0.04 0.97 -0.69 1ds8M1 VAL 291 HG23 -0.70 0.01 -0.17 -0.04 0.95 0.04 1ds8M1 ASP 292 H -0.18 0.16 0.08 -0.55 8.40 7.92 1ds8M1 ASP 292 HA -0.14 0.16 0.70 -0.75 4.63 4.59 1ds8M1 ASP 292 HB2 -0.11 -0.06 0.08 -0.04 2.71 2.58 1ds8M1 ASP 292 HB3 -0.14 0.05 0.03 -0.04 2.70 2.60 1ds8M1 ASN 293 H -0.21 0.08 -0.03 -0.55 8.53 7.83 1ds8M1 ASN 293 HA -0.03 0.35 0.51 -0.75 4.76 4.83 1ds8M1 ASN 293 HB2 -0.04 0.14 -0.17 -0.04 2.88 2.78 1ds8M1 ASN 293 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.79 1ds8M1 ASN 293 HD21 0.09 0.00 0.05 -0.04 7.03 7.13 1ds8M1 ASN 293 HD22 0.02 0.11 -0.01 -0.04 7.74 7.81 1ds8M1 TRP 294 H 0.23 0.84 0.20 -0.55 7.97 8.70 1ds8M1 TRP 294 HA 0.21 0.03 0.42 -0.75 4.62 4.53 1ds8M1 TRP 294 HB2 0.20 0.24 -0.05 -0.04 3.23 3.58 1ds8M1 TRP 294 HB3 0.25 -0.03 -0.36 -0.04 3.23 3.05 1ds8M1 TRP 294 HD1 0.07 0.14 -0.09 -0.04 7.22 7.29 1ds8M1 TRP 294 HE1 -0.04 0.06 -0.01 -0.04 10.20 10.18 1ds8M1 TRP 294 HE3 -0.25 0.07 0.02 -0.04 7.59 7.39 1ds8M1 TRP 294 HZ2 -0.10 0.09 -0.14 -0.04 7.44 7.25 1ds8M1 TRP 294 HZ3 -1.91 0.02 0.01 -0.04 7.13 5.21 1ds8M1 TRP 294 HH2 -0.35 -0.00 -0.03 -0.04 7.19 6.77 1ds8M1 TYR 295 H 0.37 0.26 0.01 -0.55 8.29 8.38 1ds8M1 TYR 295 HA -0.52 0.08 0.46 -0.75 4.56 3.83 1ds8M1 TYR 295 HB2 -0.07 0.15 0.18 -0.04 3.06 3.27 1ds8M1 TYR 295 HB3 -0.01 -0.10 0.15 -0.04 2.98 2.99 1ds8M1 TYR 295 HD2 -0.56 -0.01 -0.03 -0.04 7.15 6.52 1ds8M1 TYR 295 HE2 -0.08 0.00 -0.03 -0.04 6.85 6.70 1ds8M1 VAL 296 H 0.12 0.07 -0.19 -0.55 8.24 7.69 1ds8M1 VAL 296 HA -0.25 0.04 0.36 -0.75 4.13 3.54 1ds8M1 VAL 296 HB 0.01 0.09 0.12 -0.04 2.12 2.30 1ds8M1 VAL 296 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1ds8M1 VAL 296 HG23 0.06 -0.01 0.03 -0.04 0.95 1.00 1ds8M1 TRP 297 H 0.18 0.50 -0.15 -0.55 7.97 7.96 1ds8M1 TRP 297 HA -0.07 0.03 0.38 -0.75 4.62 4.20 1ds8M1 TRP 297 HB2 -0.26 -0.04 0.09 -0.04 3.23 2.97 1ds8M1 TRP 297 HB3 0.08 0.09 0.13 -0.04 3.23 3.49 1ds8M1 TRP 297 HD1 -0.11 -0.00 0.02 -0.04 7.22 7.08 1ds8M1 TRP 297 HE1 0.09 -0.01 -0.01 -0.04 10.20 10.23 1ds8M1 TRP 297 HE3 0.32 0.16 -0.18 -0.04 7.59 7.85 1ds8M1 TRP 297 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.44 1ds8M1 TRP 297 HZ3 -0.04 0.01 0.02 -0.04 7.13 7.08 1ds8M1 TRP 297 HH2 -0.62 -0.04 0.01 -0.04 7.19 6.50 1ds8M1 GLY 298 H 0.29 0.63 -0.23 -0.55 8.43 8.57 1ds8M1 GLY 298 HA2 0.06 -0.04 0.38 -0.51 4.01 3.90 1ds8M1 GLY 298 HA3 0.11 0.05 0.35 -0.51 4.01 4.00 1ds8M1 GLN 299 H -0.29 0.44 -0.22 -0.55 8.47 7.85 1ds8M1 GLN 299 HA -0.19 -0.02 0.43 -0.75 4.36 3.82 1ds8M1 GLN 299 HB2 -0.27 0.22 0.16 -0.04 2.15 2.22 1ds8M1 GLN 299 HB3 -0.20 -0.07 0.06 -0.04 2.02 1.77 1ds8M1 GLN 299 HG2 -0.83 0.15 0.04 -0.04 2.40 1.72 1ds8M1 GLN 299 HG3 -0.47 -0.08 0.01 -0.04 2.39 1.81 1ds8M1 GLN 299 HE21 -0.08 -0.04 -0.01 -0.04 6.97 6.80 1ds8M1 GLN 299 HE22 -0.41 0.03 -0.04 -0.04 7.69 7.22 1ds8M1 ASN 300 H -0.29 0.42 -0.54 -0.55 8.53 7.57 1ds8M1 ASN 300 HA -0.18 0.11 0.81 -0.75 4.76 4.75 1ds8M1 ASN 300 HB2 -0.31 0.08 0.19 -0.04 2.88 2.79 1ds8M1 ASN 300 HB3 -0.19 -0.07 0.19 -0.04 2.79 2.68 1ds8M1 ASN 300 HD21 -0.09 -0.07 -0.03 -0.04 7.03 6.80 1ds8M1 ASN 300 HD22 -0.11 -0.02 -0.01 -0.04 7.74 7.56 1ds8M1 HIS 301 H -0.19 0.24 -0.40 -0.55 8.41 7.51 1ds8M1 HIS 301 HA -0.26 0.03 0.23 -0.75 4.63 3.87 1ds8M1 HIS 301 HB2 -1.00 0.22 -0.05 -0.04 3.26 2.39 1ds8M1 HIS 301 HB3 -0.90 0.07 -0.07 -0.04 3.20 2.25 1ds8M1 HIS 301 HD2 -0.04 0.01 0.05 -0.04 6.97 6.95 1ds8M1 HIS 301 HE1 0.09 -0.04 0.02 -0.04 7.75 7.77