============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TRP 28 1.040 0.561 57.722 31.679 -99.200 -91.000 TRP6 28 1.020 2.753 57.471 30.828 -99.200 -91.000 TYR 31 0.840 3.063 60.189 25.492 -99.200 -91.000 TRP 77 1.040 32.473 77.110 10.520 -99.200 -91.000 TRP6 77 1.020 30.684 75.620 10.923 -99.200 -91.000 TYR 78 0.840 28.257 78.073 15.011 -99.200 -91.000 HIS 85 0.900 24.702 72.355 2.225 -99.200 -91.000 PHE 93 1.000 17.727 64.590 5.127 -99.200 -91.000 TRP 100 1.040 16.099 67.412 12.435 -99.200 -91.000 TRP6 100 1.020 15.348 69.054 13.960 -99.200 -91.000 HIS 116 0.900 12.456 56.975 6.106 -99.200 -91.000 TYR 117 0.840 9.987 62.606 6.798 -99.200 -91.000 TRP 131 1.040 7.718 55.740 10.311 -99.200 -91.000 TRP6 131 1.020 7.594 56.829 8.221 -99.200 -91.000 HIS 132 0.900 12.261 49.784 12.242 -99.200 -91.000 TYR 133 0.840 16.393 53.785 16.611 -99.200 -91.000 PHE 148 1.000 25.132 73.849 12.845 -99.200 -91.000 TYR 164 0.840 18.451 78.814 8.383 -99.200 -91.000 TYR 174 0.840 10.290 65.018 18.177 -99.200 -91.000 PHE 180 1.000 7.208 58.298 28.209 -99.200 -91.000 TRP 185 1.040 11.185 63.878 26.584 -99.200 -91.000 TRP6 185 1.020 11.617 65.527 28.216 -99.200 -91.000 TRP 189 1.040 6.078 61.176 20.751 -99.200 -91.000 TRP6 189 1.020 5.491 62.992 19.362 -99.200 -91.000 TYR 195 0.840 15.278 48.710 22.661 -99.200 -91.000 HIS 196 0.900 13.477 51.166 19.892 -99.200 -91.000 TYR 201 0.840 16.790 58.081 33.403 -99.200 -91.000 HIS 208 0.900 23.210 64.706 25.766 -99.200 -91.000 PHE 223 1.000 17.905 76.985 22.060 -99.200 -91.000 PHE 225 1.000 14.911 81.225 18.313 -99.200 -91.000 HIS 243 0.900 8.059 64.405 40.810 -99.200 -91.000 TRP 259 1.040 18.344 57.397 38.412 -99.200 -91.000 TRP6 259 1.020 19.977 58.439 39.764 -99.200 -91.000 HIS 263 0.900 14.602 53.371 35.741 -99.200 -91.000 PHE 276 1.000 23.597 43.750 22.995 -99.200 -91.000 PHE 292 1.000 19.708 67.424 34.399 -99.200 -91.000 TRP 313 1.040 25.008 53.310 42.522 -99.200 -91.000 TRP6 313 1.020 24.994 51.194 41.466 -99.200 -91.000 TRP 328 1.040 32.081 52.604 39.268 -99.200 -91.000 TRP6 328 1.020 33.760 54.266 39.272 -99.200 -91.000 PHE 331 1.000 23.942 47.446 31.282 -99.200 -91.000 TYR 332 0.840 28.397 47.601 39.172 -99.200 -91.000 PHE 341 1.000 30.291 41.249 33.043 -99.200 -91.000 HIS 349 0.900 26.135 34.340 30.057 -99.200 -91.000 TYR 363 0.840 27.146 46.724 25.178 -99.200 -91.000 TRP 365 1.040 29.922 43.570 27.816 -99.200 -91.000 TRP6 365 1.020 27.604 43.227 28.122 -99.200 -91.000 TYR 366 0.840 34.415 44.633 33.818 -99.200 -91.000 PHE 377 1.000 29.082 63.896 47.161 -99.200 -91.000 TRP 380 1.040 26.036 69.296 44.384 -99.200 -91.000 TRP6 380 1.020 25.110 68.038 46.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r76A1 ALA 25 HA 0.03 -0.09 0.11 -0.75 4.34 3.62 1r76A1 ALA 25 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.34 1r76A1 VAL 26 H 0.06 0.30 -0.03 -0.55 8.24 8.01 1r76A1 VAL 26 HA 0.22 0.12 0.89 -0.75 4.13 4.62 1r76A1 VAL 26 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 1r76A1 VAL 26 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.85 1r76A1 VAL 26 HG23 0.17 -0.02 -0.26 -0.04 0.95 0.80 1r76A1 ILE 27 H 0.05 0.01 0.00 -0.55 8.25 7.77 1r76A1 ILE 27 HA 0.02 0.00 0.35 -0.75 4.18 3.80 1r76A1 ILE 27 HB -0.00 -0.07 0.00 -0.04 1.89 1.78 1r76A1 ILE 27 HG12 0.04 0.01 -0.04 -0.04 1.49 1.46 1r76A1 ILE 27 HG13 0.06 -0.15 -0.27 -0.04 1.21 0.82 1r76A1 ILE 27 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1r76A1 ILE 27 HD13 0.04 0.04 -0.06 -0.04 0.88 0.86 1r76A1 GLY 28 H -0.04 0.16 0.08 -0.55 8.43 8.07 1r76A1 GLY 28 HA2 -0.02 0.20 0.67 -0.51 4.01 4.35 1r76A1 GLY 28 HA3 -0.03 -0.02 0.37 -0.51 4.01 3.83 1r76A1 MET 29 H -0.04 0.19 0.21 -0.55 8.47 8.28 1r76A1 MET 29 HA -0.07 0.09 1.27 -0.75 4.52 5.05 1r76A1 MET 29 HB2 -0.03 -0.07 0.08 -0.04 2.15 2.08 1r76A1 MET 29 HB3 -0.03 0.14 0.09 -0.04 2.03 2.19 1r76A1 MET 29 HG2 -0.04 0.04 -0.06 -0.04 2.63 2.52 1r76A1 MET 29 HG3 -0.03 -0.05 -0.16 -0.04 2.56 2.29 1r76A1 MET 29 HE3 -0.02 0.00 -0.12 -0.04 2.10 1.93 1r76A1 ASN 30 H -0.06 0.97 0.29 -0.55 8.53 9.19 1r76A1 ASN 30 HA -0.06 0.03 0.70 -0.75 4.76 4.67 1r76A1 ASN 30 HB2 -0.07 -0.04 -0.13 -0.04 2.88 2.60 1r76A1 ASN 30 HB3 -0.05 -0.01 0.11 -0.04 2.79 2.79 1r76A1 ASN 30 HD21 -0.16 0.12 -0.51 -0.04 7.03 6.44 1r76A1 ASN 30 HD22 -0.10 0.27 -0.40 -0.04 7.74 7.47 1r76A1 GLU 31 H -0.05 0.12 0.20 -0.55 8.60 8.31 1r76A1 GLU 31 HA -0.03 0.11 0.72 -0.75 4.29 4.33 1r76A1 GLU 31 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 1r76A1 GLU 31 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 1r76A1 GLU 31 HG2 -0.04 0.03 0.09 -0.04 2.34 2.38 1r76A1 GLU 31 HG3 -0.03 0.01 0.03 -0.04 2.34 2.30 1r76A1 ALA 32 H -0.02 0.09 0.13 -0.55 8.40 8.05 1r76A1 ALA 32 HA -0.04 0.10 0.41 -0.75 4.34 4.06 1r76A1 ALA 32 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1r76A1 ALA 33 H 0.01 0.09 0.09 -0.55 8.40 8.04 1r76A1 ALA 33 HA -0.01 0.08 0.50 -0.75 4.34 4.15 1r76A1 ALA 33 HB3 0.06 0.05 0.00 -0.04 1.41 1.48 1r76A1 SER 34 H -0.00 0.15 0.07 -0.55 8.46 8.14 1r76A1 SER 34 HA -0.00 0.17 1.01 -0.75 4.49 4.92 1r76A1 SER 34 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.93 1r76A1 SER 34 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 1r76A1 ALA 35 H 0.01 0.14 0.12 -0.55 8.40 8.12 1r76A1 ALA 35 HA 0.03 0.15 0.40 -0.75 4.34 4.17 1r76A1 ALA 35 HB3 0.03 -0.05 0.11 -0.04 1.41 1.45 1r76A1 LEU 36 H 0.06 0.13 0.13 -0.55 8.37 8.14 1r76A1 LEU 36 HA -0.06 0.08 0.58 -0.75 4.35 4.19 1r76A1 LEU 36 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 1r76A1 LEU 36 HB3 0.13 -0.02 0.26 -0.04 1.64 1.97 1r76A1 LEU 36 HG 0.16 -0.01 -0.06 -0.04 1.64 1.69 1r76A1 LEU 36 HD13 -0.32 -0.01 -0.06 -0.04 0.93 0.50 1r76A1 LEU 36 HD23 0.24 0.02 0.03 -0.04 0.89 1.14 1r76A1 THR 37 H -0.02 0.28 0.16 -0.55 8.28 8.15 1r76A1 THR 37 HA 0.03 0.29 0.77 -0.75 4.39 4.73 1r76A1 THR 37 HB 0.01 0.05 0.12 -0.04 4.32 4.45 1r76A1 THR 37 HG23 0.01 0.05 -0.15 -0.04 1.22 1.08 1r76A1 PRO 38 HA 0.03 0.11 0.40 -0.51 4.44 4.48 1r76A1 PRO 38 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1r76A1 PRO 38 HB3 0.03 0.08 0.08 -0.04 2.02 2.17 1r76A1 PRO 38 HG2 0.02 0.10 0.07 -0.04 2.03 2.17 1r76A1 PRO 38 HG3 0.04 0.10 0.06 -0.04 2.03 2.18 1r76A1 PRO 38 HD2 0.01 0.09 0.19 -0.04 3.68 3.94 1r76A1 PRO 38 HD3 0.03 0.20 0.23 -0.04 3.65 4.06 1r76A1 SER 39 H -0.01 0.11 -0.27 -0.55 8.46 7.75 1r76A1 SER 39 HA -0.01 0.15 0.54 -0.75 4.49 4.42 1r76A1 SER 39 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 1r76A1 SER 39 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1r76A1 ARG 40 H -0.04 0.13 -0.19 -0.55 8.46 7.82 1r76A1 ARG 40 HA -0.07 0.11 0.43 -0.75 4.34 4.05 1r76A1 ARG 40 HB2 -0.11 0.11 0.09 -0.04 1.90 1.95 1r76A1 ARG 40 HB3 -0.14 0.02 0.04 -0.04 1.80 1.68 1r76A1 ARG 40 HG2 -0.05 -0.13 0.07 -0.04 1.67 1.52 1r76A1 ARG 40 HG3 -0.06 0.08 0.16 -0.04 1.67 1.80 1r76A1 ARG 40 HD2 -0.06 0.02 -0.00 -0.04 3.22 3.14 1r76A1 ARG 40 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.13 1r76A1 VAL 41 H -0.05 0.22 -0.35 -0.55 8.24 7.50 1r76A1 VAL 41 HA -0.14 0.15 0.51 -0.75 4.13 3.90 1r76A1 VAL 41 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 1r76A1 VAL 41 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.84 1r76A1 VAL 41 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1r76A1 SER 42 H -0.02 0.21 -0.28 -0.55 8.46 7.81 1r76A1 SER 42 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 1r76A1 SER 42 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 1r76A1 SER 42 HB3 -0.00 0.09 0.17 -0.04 3.93 4.15 1r76A1 SER 43 H -0.05 0.16 -1.02 -0.55 8.46 7.00 1r76A1 SER 43 HA -0.03 0.07 0.44 -0.75 4.49 4.22 1r76A1 SER 43 HB2 -0.08 0.12 0.08 -0.04 3.95 4.03 1r76A1 SER 43 HB3 -0.05 -0.04 0.11 -0.04 3.93 3.91 1r76A1 LEU 44 H -0.01 0.36 -0.88 -0.55 8.37 7.29 1r76A1 LEU 44 HA -0.00 0.05 0.29 -0.75 4.35 3.94 1r76A1 LEU 44 HB2 0.01 0.05 0.16 -0.04 1.64 1.81 1r76A1 LEU 44 HB3 0.02 -0.28 -0.04 -0.04 1.64 1.30 1r76A1 LEU 44 HG 0.02 0.19 0.04 -0.04 1.64 1.84 1r76A1 LEU 44 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1r76A1 LEU 44 HD23 0.05 -0.03 -0.21 -0.04 0.89 0.66 1r76A1 PRO 45 HA -0.01 0.13 0.51 -0.51 4.44 4.56 1r76A1 PRO 45 HB2 0.01 -0.04 0.23 -0.04 2.28 2.43 1r76A1 PRO 45 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 1r76A1 PRO 45 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 1r76A1 PRO 45 HG3 -0.04 0.16 0.11 -0.04 2.03 2.22 1r76A1 PRO 45 HD2 0.01 -0.14 0.14 -0.04 3.68 3.65 1r76A1 PRO 45 HD3 -0.04 0.29 0.10 -0.04 3.65 3.96 1r76A1 ASP 46 H 0.00 0.90 0.06 -0.55 8.40 8.82 1r76A1 ASP 46 HA 0.01 0.01 0.34 -0.75 4.63 4.23 1r76A1 ASP 46 HB2 0.01 0.20 0.07 -0.04 2.71 2.94 1r76A1 ASP 46 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 1r76A1 THR 47 H 0.02 0.13 -0.03 -0.55 8.28 7.85 1r76A1 THR 47 HA 0.03 -0.05 0.22 -0.75 4.39 3.83 1r76A1 THR 47 HB 0.02 0.01 0.17 -0.04 4.32 4.48 1r76A1 THR 47 HG23 0.01 -0.01 0.00 -0.04 1.22 1.19 1r76A1 GLN 48 H 0.03 -0.08 -1.03 -0.55 8.47 6.85 1r76A1 GLN 48 HA 0.04 0.19 0.72 -0.75 4.36 4.56 1r76A1 GLN 48 HB2 0.03 0.32 0.09 -0.04 2.15 2.55 1r76A1 GLN 48 HB3 0.04 -0.15 0.01 -0.04 2.02 1.87 1r76A1 GLN 48 HG2 0.05 -0.02 0.08 -0.04 2.40 2.47 1r76A1 GLN 48 HG3 0.04 0.03 0.05 -0.04 2.39 2.47 1r76A1 GLN 48 HE21 0.24 -0.03 -0.12 -0.04 6.97 7.01 1r76A1 GLN 48 HE22 0.11 0.00 -0.08 -0.04 7.69 7.68 1r76A1 ARG 49 H 0.07 0.04 -0.13 -0.55 8.46 7.90 1r76A1 ARG 49 HA 0.26 0.23 0.94 -0.75 4.34 5.02 1r76A1 ARG 49 HB2 0.41 -0.09 0.20 -0.04 1.90 2.39 1r76A1 ARG 49 HB3 0.16 0.14 0.04 -0.04 1.80 2.10 1r76A1 ARG 49 HG2 0.04 -0.13 0.07 -0.04 1.67 1.61 1r76A1 ARG 49 HG3 0.08 -0.01 0.07 -0.04 1.67 1.76 1r76A1 ARG 49 HD2 -0.06 0.24 -0.18 -0.04 3.22 3.19 1r76A1 ARG 49 HD3 -0.11 -0.13 0.06 -0.04 3.22 2.99 1r76A1 ALA 50 H 0.07 0.44 -0.51 -0.55 8.40 7.86 1r76A1 ALA 50 HA 0.07 0.10 0.54 -0.75 4.34 4.30 1r76A1 ALA 50 HB3 0.04 0.04 0.00 -0.04 1.41 1.45 1r76A1 ALA 51 H 0.09 0.03 -0.31 -0.55 8.40 7.66 1r76A1 ALA 51 HA -0.02 0.17 0.52 -0.75 4.34 4.26 1r76A1 ALA 51 HB3 -0.12 0.05 0.09 -0.04 1.41 1.39 1r76A1 TRP 52 H 0.27 0.07 -0.12 -0.55 7.97 7.65 1r76A1 TRP 52 HA 0.03 0.13 0.43 -0.75 4.62 4.47 1r76A1 TRP 52 HB2 -0.03 0.10 0.10 -0.04 3.23 3.36 1r76A1 TRP 52 HB3 -0.03 -0.01 -0.02 -0.04 3.23 3.13 1r76A1 TRP 52 HD1 -0.06 -0.10 0.09 -0.04 7.22 7.11 1r76A1 TRP 52 HE1 -0.11 0.08 -0.02 -0.04 10.20 10.12 1r76A1 TRP 52 HE3 -0.23 -0.04 0.01 -0.04 7.59 7.29 1r76A1 TRP 52 HZ2 -0.22 0.08 0.03 -0.04 7.44 7.28 1r76A1 TRP 52 HZ3 -1.16 0.02 -0.00 -0.04 7.13 5.95 1r76A1 TRP 52 HH2 -0.87 0.01 0.03 -0.04 7.19 6.31 1r76A1 GLN 53 H 0.20 0.25 -0.42 -0.55 8.47 7.95 1r76A1 GLN 53 HA 0.14 0.03 0.37 -0.75 4.36 4.15 1r76A1 GLN 53 HB2 0.09 0.05 0.07 -0.04 2.15 2.31 1r76A1 GLN 53 HB3 0.07 0.02 -0.05 -0.04 2.02 2.02 1r76A1 GLN 53 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.38 1r76A1 GLN 53 HG3 0.10 0.10 0.01 -0.04 2.39 2.55 1r76A1 GLN 53 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 1r76A1 GLN 53 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1r76A1 GLU 54 H 0.08 0.35 -0.30 -0.55 8.60 8.18 1r76A1 GLU 54 HA 0.05 -0.01 0.35 -0.75 4.29 3.93 1r76A1 GLU 54 HB2 0.04 0.13 0.17 -0.04 2.09 2.39 1r76A1 GLU 54 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 1r76A1 GLU 54 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1r76A1 GLU 54 HG3 0.04 0.05 0.12 -0.04 2.34 2.50 1r76A1 TYR 55 H 0.17 0.46 -0.32 -0.55 8.29 8.05 1r76A1 TYR 55 HA 0.02 0.10 0.38 -0.75 4.56 4.30 1r76A1 TYR 55 HB2 -0.18 0.06 0.11 -0.04 3.06 3.01 1r76A1 TYR 55 HB3 0.05 0.06 0.22 -0.04 2.98 3.28 1r76A1 TYR 55 HD2 0.07 0.01 -0.06 -0.04 7.15 7.12 1r76A1 TYR 55 HE2 0.16 0.10 -0.23 -0.04 6.85 6.84 1r76A1 LEU 56 H 0.28 0.61 -0.06 -0.55 8.37 8.65 1r76A1 LEU 56 HA 0.08 -0.02 0.45 -0.75 4.35 4.11 1r76A1 LEU 56 HB2 0.13 0.11 0.15 -0.04 1.64 1.98 1r76A1 LEU 56 HB3 0.09 -0.08 0.04 -0.04 1.64 1.65 1r76A1 LEU 56 HG 0.37 0.21 0.08 -0.04 1.64 2.25 1r76A1 LEU 56 HD13 0.13 -0.04 -0.21 -0.04 0.93 0.76 1r76A1 LEU 56 HD23 0.28 -0.02 0.02 -0.04 0.89 1.13 1r76A1 ALA 57 H 0.06 0.63 -0.13 -0.55 8.40 8.41 1r76A1 ALA 57 HA 0.00 -0.04 0.41 -0.75 4.34 3.96 1r76A1 ALA 57 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1r76A1 ARG 58 H -0.00 0.58 -0.25 -0.55 8.46 8.23 1r76A1 ARG 58 HA 0.00 0.01 0.55 -0.75 4.34 4.14 1r76A1 ARG 58 HB2 0.01 0.19 0.17 -0.04 1.90 2.22 1r76A1 ARG 58 HB3 0.09 -0.04 0.06 -0.04 1.80 1.86 1r76A1 ARG 58 HG2 0.02 -0.12 0.01 -0.04 1.67 1.54 1r76A1 ARG 58 HG3 0.02 0.30 0.05 -0.04 1.67 2.01 1r76A1 ARG 58 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 1r76A1 ARG 58 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.11 1r76A1 SER 59 H -0.09 0.53 0.02 -0.55 8.46 8.37 1r76A1 SER 59 HA -0.45 0.03 0.44 -0.75 4.49 3.75 1r76A1 SER 59 HB2 -0.16 0.14 0.17 -0.04 3.95 4.05 1r76A1 SER 59 HB3 -0.11 0.10 0.24 -0.04 3.93 4.13 1r76A1 GLU 60 H -0.09 0.71 -0.04 -0.55 8.60 8.63 1r76A1 GLU 60 HA -0.13 0.01 0.43 -0.75 4.29 3.85 1r76A1 GLU 60 HB2 -0.05 0.10 0.12 -0.04 2.09 2.23 1r76A1 GLU 60 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 1r76A1 GLU 60 HG2 -0.03 0.13 0.08 -0.04 2.34 2.47 1r76A1 GLU 60 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1r76A1 ALA 61 H -0.07 0.45 -0.28 -0.55 8.40 7.95 1r76A1 ALA 61 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 1r76A1 ALA 61 HB3 -0.03 0.04 0.18 -0.04 1.41 1.56 1r76A1 GLN 62 H -0.12 0.78 0.02 -0.55 8.47 8.61 1r76A1 GLN 62 HA -0.07 -0.01 0.36 -0.75 4.36 3.89 1r76A1 GLN 62 HB2 -0.11 0.09 0.14 -0.04 2.15 2.24 1r76A1 GLN 62 HB3 -0.52 0.03 0.16 -0.04 2.02 1.65 1r76A1 GLN 62 HG2 -0.09 0.04 -0.00 -0.04 2.40 2.31 1r76A1 GLN 62 HG3 -0.18 -0.06 -0.11 -0.04 2.39 2.00 1r76A1 GLN 62 HE21 0.01 0.08 -0.19 -0.04 6.97 6.82 1r76A1 GLN 62 HE22 -0.02 -0.11 -0.13 -0.04 7.69 7.38 1r76A1 LEU 63 H -0.26 0.61 -0.12 -0.55 8.37 8.06 1r76A1 LEU 63 HA -0.12 -0.01 0.38 -0.75 4.35 3.85 1r76A1 LEU 63 HB2 -0.22 0.18 0.17 -0.04 1.64 1.74 1r76A1 LEU 63 HB3 -0.17 0.03 0.07 -0.04 1.64 1.52 1r76A1 LEU 63 HG -0.08 0.02 -0.03 -0.04 1.64 1.50 1r76A1 LEU 63 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 1r76A1 LEU 63 HD23 -0.23 -0.02 0.02 -0.04 0.89 0.61 1r76A1 SER 64 H -0.13 0.55 -0.15 -0.55 8.46 8.18 1r76A1 SER 64 HA -0.18 -0.01 0.47 -0.75 4.49 4.01 1r76A1 SER 64 HB2 -0.09 0.15 0.18 -0.04 3.95 4.15 1r76A1 SER 64 HB3 -0.09 -0.07 0.05 -0.04 3.93 3.77 1r76A1 ARG 65 H -0.08 0.53 -0.08 -0.55 8.46 8.28 1r76A1 ARG 65 HA -0.04 -0.04 0.40 -0.75 4.34 3.91 1r76A1 ARG 65 HB2 -0.04 0.10 0.15 -0.04 1.90 2.06 1r76A1 ARG 65 HB3 -0.03 0.05 0.06 -0.04 1.80 1.84 1r76A1 ARG 65 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1r76A1 ARG 65 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.62 1r76A1 ARG 65 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1r76A1 ARG 65 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1r76A1 ASP 66 H -0.04 0.64 -0.14 -0.55 8.40 8.31 1r76A1 ASP 66 HA 0.06 -0.02 0.44 -0.75 4.63 4.35 1r76A1 ASP 66 HB2 0.12 0.22 0.25 -0.04 2.71 3.25 1r76A1 ASP 66 HB3 0.49 -0.05 0.04 -0.04 2.70 3.14 1r76A1 LYS 67 H -0.17 0.54 0.04 -0.55 8.42 8.27 1r76A1 LYS 67 HA -0.16 -0.00 0.44 -0.75 4.32 3.85 1r76A1 LYS 67 HB2 -0.37 0.07 0.20 -0.04 1.87 1.73 1r76A1 LYS 67 HB3 -0.45 -0.01 0.05 -0.04 1.79 1.34 1r76A1 LYS 67 HG2 -2.58 -0.03 0.06 -0.04 1.46 -1.13 1r76A1 LYS 67 HG3 -1.14 0.11 0.12 -0.04 1.46 0.51 1r76A1 LYS 67 HD2 -0.55 -0.02 0.01 -0.04 1.69 1.09 1r76A1 LYS 67 HD3 -0.63 0.01 0.03 -0.04 1.68 1.05 1r76A1 LYS 67 HE2 -1.31 0.02 0.00 -0.04 2.99 1.66 1r76A1 LYS 67 HE3 -1.32 0.00 0.00 -0.04 2.99 1.63 1r76A1 ALA 68 H -0.08 0.68 -0.07 -0.55 8.40 8.38 1r76A1 ALA 68 HA -0.04 0.01 0.46 -0.75 4.34 4.01 1r76A1 ALA 68 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 1r76A1 SER 69 H 0.04 0.53 -0.21 -0.55 8.46 8.27 1r76A1 SER 69 HA 0.03 -0.00 0.43 -0.75 4.49 4.20 1r76A1 SER 69 HB2 0.04 0.08 0.18 -0.04 3.95 4.20 1r76A1 SER 69 HB3 0.13 0.10 0.21 -0.04 3.93 4.33 1r76A1 LEU 70 H 0.20 0.46 -0.02 -0.55 8.37 8.46 1r76A1 LEU 70 HA 0.03 0.04 0.43 -0.75 4.35 4.09 1r76A1 LEU 70 HB2 0.13 -0.00 0.11 -0.04 1.64 1.84 1r76A1 LEU 70 HB3 0.18 0.06 0.14 -0.04 1.64 1.98 1r76A1 LEU 70 HG -0.06 0.03 -0.25 -0.04 1.64 1.32 1r76A1 LEU 70 HD13 -0.59 -0.01 -0.29 -0.04 0.93 0.00 1r76A1 LEU 70 HD23 -0.14 -0.04 -0.08 -0.04 0.89 0.59 1r76A1 ALA 71 H 0.04 0.49 -0.15 -0.55 8.40 8.23 1r76A1 ALA 71 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1r76A1 ALA 71 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1r76A1 ALA 72 H 0.01 0.44 -0.30 -0.55 8.40 8.00 1r76A1 ALA 72 HA -0.00 0.01 0.42 -0.75 4.34 4.01 1r76A1 ALA 72 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1r76A1 GLU 73 H 0.00 0.42 -0.46 -0.55 8.60 8.01 1r76A1 GLU 73 HA -0.01 0.02 0.57 -0.75 4.29 4.12 1r76A1 GLU 73 HB2 -0.03 0.16 0.18 -0.04 2.09 2.36 1r76A1 GLU 73 HB3 -0.02 -0.18 0.08 -0.04 1.99 1.83 1r76A1 GLU 73 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1r76A1 GLU 73 HG3 0.01 0.28 0.10 -0.04 2.34 2.69 1r76A1 LEU 74 H -0.01 0.33 -0.19 -0.55 8.37 7.96 1r76A1 LEU 74 HA -0.01 0.06 0.59 -0.75 4.35 4.24 1r76A1 LEU 74 HB2 -0.00 0.10 0.13 -0.04 1.64 1.82 1r76A1 LEU 74 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 1r76A1 LEU 74 HG -0.01 -0.06 0.03 -0.04 1.64 1.55 1r76A1 LEU 74 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1r76A1 LEU 74 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.81 1r76A1 ALA 75 H -0.00 0.09 0.15 -0.55 8.40 8.09 1r76A1 ALA 75 HA -0.00 0.19 0.69 -0.75 4.34 4.46 1r76A1 ALA 75 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1r76A1 PRO 76 HA -0.00 0.04 0.46 -0.51 4.44 4.43 1r76A1 PRO 76 HB2 -0.00 -0.02 0.13 -0.04 2.28 2.35 1r76A1 PRO 76 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1r76A1 PRO 76 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.08 1r76A1 PRO 76 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 1r76A1 PRO 76 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 1r76A1 PRO 76 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 1r76A1 GLY 77 H 0.00 0.16 0.18 -0.55 8.43 8.22 1r76A1 GLY 77 HA2 0.00 -0.04 0.32 -0.51 4.01 3.78 1r76A1 GLY 77 HA3 0.00 0.06 0.49 -0.51 4.01 4.06 1r76A1 GLN 78 H 0.00 0.53 -0.53 -0.55 8.47 7.93 1r76A1 GLN 78 HA 0.00 0.03 0.42 -0.75 4.36 4.06 1r76A1 GLN 78 HB2 -0.00 -0.09 0.04 -0.04 2.15 2.06 1r76A1 GLN 78 HB3 0.00 0.05 0.18 -0.04 2.02 2.21 1r76A1 GLN 78 HG2 0.00 0.27 -0.32 -0.04 2.40 2.31 1r76A1 GLN 78 HG3 0.00 -0.05 0.00 -0.04 2.39 2.31 1r76A1 GLN 78 HE21 -0.01 0.03 0.00 -0.04 6.97 6.96 1r76A1 GLN 78 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 1r76A1 PRO 79 HA 0.01 -0.03 0.45 -0.51 4.44 4.36 1r76A1 PRO 79 HB2 0.01 0.10 -0.01 -0.04 2.28 2.33 1r76A1 PRO 79 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1r76A1 PRO 79 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1r76A1 PRO 79 HG3 0.01 -0.03 0.07 -0.04 2.03 2.03 1r76A1 PRO 79 HD2 0.00 0.01 0.23 -0.04 3.68 3.89 1r76A1 PRO 79 HD3 0.00 0.18 0.25 -0.04 3.65 4.04 1r76A1 LEU 80 H 0.01 -0.01 0.15 -0.55 8.37 7.98 1r76A1 LEU 80 HA 0.01 0.16 0.42 -0.75 4.35 4.19 1r76A1 LEU 80 HB2 0.02 -0.13 0.11 -0.04 1.64 1.60 1r76A1 LEU 80 HB3 0.03 0.16 0.01 -0.04 1.64 1.80 1r76A1 LEU 80 HG 0.02 -0.06 0.08 -0.04 1.64 1.64 1r76A1 LEU 80 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 1r76A1 LEU 80 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 1r76A1 PRO 81 HA 0.01 0.05 0.47 -0.51 4.44 4.47 1r76A1 PRO 81 HB2 0.01 0.02 -0.07 -0.04 2.28 2.19 1r76A1 PRO 81 HB3 0.00 -0.05 0.05 -0.04 2.02 1.99 1r76A1 PRO 81 HG2 -0.02 0.14 -0.22 -0.04 2.03 1.90 1r76A1 PRO 81 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.01 1r76A1 PRO 81 HD2 0.00 0.12 -0.07 -0.04 3.68 3.69 1r76A1 PRO 81 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 1r76A1 PRO 82 HA 0.02 0.02 0.35 -0.51 4.44 4.31 1r76A1 PRO 82 HB2 0.03 0.10 -0.06 -0.04 2.28 2.31 1r76A1 PRO 82 HB3 0.02 -0.05 0.09 -0.04 2.02 2.05 1r76A1 PRO 82 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 1r76A1 PRO 82 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 1r76A1 PRO 82 HD2 0.02 0.09 0.10 -0.04 3.68 3.86 1r76A1 PRO 82 HD3 0.02 0.10 0.21 -0.04 3.65 3.93 1r76A1 PRO 83 HA 0.04 0.05 0.43 -0.51 4.44 4.45 1r76A1 PRO 83 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 1r76A1 PRO 83 HB3 -0.01 -0.10 0.14 -0.04 2.02 2.01 1r76A1 PRO 83 HG2 0.00 -0.08 -0.15 -0.04 2.03 1.76 1r76A1 PRO 83 HG3 0.01 0.06 -0.14 -0.04 2.03 1.92 1r76A1 PRO 83 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 1r76A1 PRO 83 HD3 0.02 0.06 0.15 -0.04 3.65 3.84 1r76A1 PRO 84 HA 0.13 0.04 0.37 -0.51 4.44 4.47 1r76A1 PRO 84 HB2 0.04 0.07 -0.02 -0.04 2.28 2.33 1r76A1 PRO 84 HB3 0.43 0.07 -0.02 -0.04 2.02 2.46 1r76A1 PRO 84 HG2 0.04 0.15 -0.34 -0.04 2.03 1.84 1r76A1 PRO 84 HG3 0.22 0.09 -0.47 -0.04 2.03 1.82 1r76A1 PRO 84 HD2 0.05 -0.15 0.06 -0.04 3.68 3.61 1r76A1 PRO 84 HD3 0.14 0.16 0.05 -0.04 3.65 3.96 1r76A1 ALA 85 H 0.03 0.08 0.08 -0.55 8.40 8.05 1r76A1 ALA 85 HA -0.00 0.00 0.43 -0.75 4.34 4.01 1r76A1 ALA 85 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1r76A1 GLU 86 H -0.02 0.14 0.25 -0.55 8.60 8.41 1r76A1 GLU 86 HA -0.06 0.45 0.93 -0.75 4.29 4.85 1r76A1 GLU 86 HB2 -0.04 -0.06 0.14 -0.04 2.09 2.09 1r76A1 GLU 86 HB3 -0.04 0.15 -0.07 -0.04 1.99 2.00 1r76A1 GLU 86 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 1r76A1 GLU 86 HG3 -0.02 -0.08 -0.14 -0.04 2.34 2.06 1r76A1 GLY 87 H -0.04 0.55 0.19 -0.55 8.43 8.57 1r76A1 GLY 87 HA2 -0.03 -0.03 0.27 -0.51 4.01 3.72 1r76A1 GLY 87 HA3 -0.03 0.17 0.76 -0.51 4.01 4.40 1r76A1 LYS 88 H -0.03 0.13 0.08 -0.55 8.42 8.06 1r76A1 LYS 88 HA -0.03 -0.03 0.41 -0.75 4.32 3.92 1r76A1 LYS 88 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 1r76A1 LYS 88 HB3 -0.03 -0.06 -0.08 -0.04 1.79 1.58 1r76A1 LYS 88 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1r76A1 LYS 88 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1r76A1 LYS 88 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1r76A1 LYS 88 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1r76A1 LYS 88 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1r76A1 LYS 88 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1r76A1 GLY 89 H -0.05 0.02 0.17 -0.55 8.43 8.03 1r76A1 GLY 89 HA2 -0.07 0.22 0.56 -0.51 4.01 4.21 1r76A1 GLY 89 HA3 -0.08 0.09 0.12 -0.51 4.01 3.63 1r76A1 ALA 90 H -0.06 0.11 0.12 -0.55 8.40 8.02 1r76A1 ALA 90 HA -0.09 0.14 0.30 -0.75 4.34 3.94 1r76A1 ALA 90 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1r76A1 ASP 91 H -0.05 0.01 -0.60 -0.55 8.40 7.20 1r76A1 ASP 91 HA -0.06 0.09 0.35 -0.75 4.63 4.26 1r76A1 ASP 91 HB2 -0.05 0.03 0.04 -0.04 2.71 2.69 1r76A1 ASP 91 HB3 -0.04 -0.05 -0.03 -0.04 2.70 2.54 1r76A1 THR 92 H -0.08 0.89 -0.27 -0.55 8.28 8.27 1r76A1 THR 92 HA -0.05 0.14 0.74 -0.75 4.39 4.47 1r76A1 THR 92 HB -0.06 -0.02 0.09 -0.04 4.32 4.29 1r76A1 THR 92 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1r76A1 MET 93 H -0.11 0.33 -0.44 -0.55 8.47 7.70 1r76A1 MET 93 HA -0.57 0.19 0.67 -0.75 4.52 4.06 1r76A1 MET 93 HB2 -0.15 -0.05 0.06 -0.04 2.15 1.97 1r76A1 MET 93 HB3 -0.28 0.01 0.01 -0.04 2.03 1.73 1r76A1 MET 93 HG2 -0.60 0.13 -0.16 -0.04 2.63 1.96 1r76A1 MET 93 HG3 -0.27 -0.11 -0.42 -0.04 2.56 1.72 1r76A1 MET 93 HE3 -0.16 -0.02 -0.21 -0.04 2.10 1.66 1r76A1 PRO 94 HA 0.02 -0.01 0.46 -0.51 4.44 4.40 1r76A1 PRO 94 HB2 -0.17 -0.11 -0.05 -0.04 2.28 1.91 1r76A1 PRO 94 HB3 -0.16 0.06 0.04 -0.04 2.02 1.91 1r76A1 PRO 94 HG2 -0.19 0.02 0.01 -0.04 2.03 1.83 1r76A1 PRO 94 HG3 -0.64 0.03 -0.03 -0.04 2.03 1.35 1r76A1 PRO 94 HD2 0.16 0.23 -0.28 -0.04 3.68 3.75 1r76A1 PRO 94 HD3 -0.07 0.19 -0.37 -0.04 3.65 3.35 1r76A1 LEU 95 H 0.07 0.09 0.19 -0.55 8.37 8.18 1r76A1 LEU 95 HA 0.22 0.26 0.78 -0.75 4.35 4.85 1r76A1 LEU 95 HB2 0.04 -0.06 0.05 -0.04 1.64 1.63 1r76A1 LEU 95 HB3 0.02 0.03 0.10 -0.04 1.64 1.76 1r76A1 LEU 95 HG 0.10 0.14 -0.00 -0.04 1.64 1.83 1r76A1 LEU 95 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1r76A1 LEU 95 HD23 0.17 0.04 -0.21 -0.04 0.89 0.86 1r76A1 ASP 96 H 0.05 -0.01 -0.11 -0.55 8.40 7.78 1r76A1 ASP 96 HA 0.06 0.32 0.93 -0.75 4.63 5.19 1r76A1 ASP 96 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1r76A1 ASP 96 HB3 0.01 -0.00 -0.08 -0.04 2.70 2.59 1r76A1 LYS 97 H 0.16 0.11 -0.30 -0.55 8.42 7.84 1r76A1 LYS 97 HA -0.09 0.06 0.43 -0.75 4.32 3.97 1r76A1 LYS 97 HB2 -0.19 0.09 -0.09 -0.04 1.87 1.63 1r76A1 LYS 97 HB3 -0.32 -0.02 0.07 -0.04 1.79 1.48 1r76A1 LYS 97 HG2 -0.32 -0.07 -0.12 -0.04 1.46 0.92 1r76A1 LYS 97 HG3 -1.44 0.04 -0.05 -0.04 1.46 -0.03 1r76A1 LYS 97 HD2 -0.26 -0.00 -0.14 -0.04 1.69 1.25 1r76A1 LYS 97 HD3 -0.42 -0.01 -0.06 -0.04 1.68 1.15 1r76A1 LYS 97 HE2 -0.55 0.01 0.02 -0.04 2.99 2.44 1r76A1 LYS 97 HE3 -0.36 -0.02 -0.02 -0.04 2.99 2.55 1r76A1 PRO 98 HA 0.09 0.14 0.45 -0.51 4.44 4.60 1r76A1 PRO 98 HB2 0.09 -0.13 -0.01 -0.04 2.28 2.19 1r76A1 PRO 98 HB3 0.05 0.04 0.11 -0.04 2.02 2.19 1r76A1 PRO 98 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 1r76A1 PRO 98 HG3 0.01 0.10 0.06 -0.04 2.03 2.17 1r76A1 PRO 98 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 1r76A1 PRO 98 HD3 -0.08 0.14 0.20 -0.04 3.65 3.87 1r76A1 ALA 99 H 0.10 0.14 0.13 -0.55 8.40 8.22 1r76A1 ALA 99 HA 0.24 0.18 0.30 -0.75 4.34 4.30 1r76A1 ALA 99 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1r76A1 ALA 100 H 0.08 0.05 -0.12 -0.55 8.40 7.87 1r76A1 ALA 100 HA 0.03 0.12 0.29 -0.75 4.34 4.03 1r76A1 ALA 100 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 1r76A1 TRP 101 H 0.19 0.20 -0.51 -0.55 7.97 7.31 1r76A1 TRP 101 HA -0.11 -0.05 0.32 -0.75 4.62 4.03 1r76A1 TRP 101 HB2 -0.15 -0.08 0.06 -0.04 3.23 3.02 1r76A1 TRP 101 HB3 -0.43 0.20 -0.05 -0.04 3.23 2.91 1r76A1 TRP 101 HD1 -0.09 -0.02 0.03 -0.04 7.22 7.10 1r76A1 TRP 101 HE1 -0.06 -0.02 0.01 -0.04 10.20 10.08 1r76A1 TRP 101 HE3 -1.28 0.10 -0.23 -0.04 7.59 6.13 1r76A1 TRP 101 HZ2 -0.02 -0.00 -0.10 -0.04 7.44 7.28 1r76A1 TRP 101 HZ3 0.11 0.14 -0.08 -0.04 7.13 7.26 1r76A1 TRP 101 HH2 0.12 0.13 -0.09 -0.04 7.19 7.30 1r76A1 TYR 102 H 0.07 0.59 -0.30 -0.55 8.29 8.10 1r76A1 TYR 102 HA -0.41 -0.00 0.45 -0.75 4.56 3.84 1r76A1 TYR 102 HB2 -0.10 0.16 -0.01 -0.04 3.06 3.06 1r76A1 TYR 102 HB3 -0.23 -0.01 -0.02 -0.04 2.98 2.68 1r76A1 TYR 102 HD2 -0.25 0.04 -0.08 -0.04 7.15 6.81 1r76A1 TYR 102 HE2 -0.17 0.13 -0.20 -0.04 6.85 6.58 1r76A1 THR 103 H -0.17 0.45 -0.50 -0.55 8.28 7.51 1r76A1 THR 103 HA -0.11 0.24 0.88 -0.75 4.39 4.65 1r76A1 THR 103 HB -0.06 -0.06 0.15 -0.04 4.32 4.31 1r76A1 THR 103 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.08 1r76A1 SER 104 H -0.42 0.36 -0.06 -0.55 8.46 7.79 1r76A1 SER 104 HA -0.17 0.15 0.62 -0.75 4.49 4.34 1r76A1 SER 104 HB2 -0.24 -0.12 0.20 -0.04 3.95 3.75 1r76A1 SER 104 HB3 -0.33 0.08 0.15 -0.04 3.93 3.80 1r76A1 LYS 105 H -0.13 0.16 0.20 -0.55 8.42 8.10 1r76A1 LYS 105 HA -0.08 0.14 0.43 -0.75 4.32 4.06 1r76A1 LYS 105 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.83 1r76A1 LYS 105 HB3 -0.04 0.06 0.08 -0.04 1.79 1.84 1r76A1 LYS 105 HG2 -0.06 -0.04 0.15 -0.04 1.46 1.47 1r76A1 LYS 105 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 1r76A1 LYS 105 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1r76A1 LYS 105 HD3 -0.04 0.05 0.00 -0.04 1.68 1.65 1r76A1 LYS 105 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1r76A1 LYS 105 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.94 1r76A1 ALA 106 H -0.18 0.04 -0.12 -0.55 8.40 7.59 1r76A1 ALA 106 HA -0.01 0.13 0.44 -0.75 4.34 4.15 1r76A1 ALA 106 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 1r76A1 ALA 107 H -0.68 0.10 -0.25 -0.55 8.40 7.03 1r76A1 ALA 107 HA -0.20 0.10 0.47 -0.75 4.34 3.96 1r76A1 ALA 107 HB3 -1.07 0.04 0.03 -0.04 1.41 0.37 1r76A1 ARG 108 H -0.21 0.43 -0.20 -0.55 8.46 7.93 1r76A1 ARG 108 HA -0.20 0.07 0.40 -0.75 4.34 3.85 1r76A1 ARG 108 HB2 -0.11 0.13 0.01 -0.04 1.90 1.88 1r76A1 ARG 108 HB3 -0.04 0.01 0.10 -0.04 1.80 1.83 1r76A1 ARG 108 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 1r76A1 ARG 108 HG3 0.06 -0.04 -0.10 -0.04 1.67 1.55 1r76A1 ARG 108 HD2 -0.16 -0.03 0.05 -0.04 3.22 3.05 1r76A1 ARG 108 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 1r76A1 HIS 109 H 0.06 0.43 -0.30 -0.55 8.41 8.05 1r76A1 HIS 109 HA 0.03 0.01 0.51 -0.75 4.63 4.43 1r76A1 HIS 109 HB2 -0.00 -0.03 0.11 -0.04 3.26 3.29 1r76A1 HIS 109 HB3 -0.01 0.12 0.17 -0.04 3.20 3.43 1r76A1 HIS 109 HD2 0.02 0.01 -0.13 -0.04 6.97 6.82 1r76A1 HIS 109 HE1 0.04 -0.08 -0.04 -0.04 7.75 7.62 1r76A1 VAL 110 H 0.07 0.34 -0.15 -0.55 8.24 7.96 1r76A1 VAL 110 HA -0.09 0.36 0.50 -0.75 4.13 4.15 1r76A1 VAL 110 HB 0.11 0.08 0.16 -0.04 2.12 2.43 1r76A1 VAL 110 HG13 -0.65 -0.02 -0.09 -0.04 0.97 0.17 1r76A1 VAL 110 HG23 0.09 0.05 0.07 -0.04 0.95 1.13 1r76A1 ALA 111 H 0.04 0.36 -0.41 -0.55 8.40 7.84 1r76A1 ALA 111 HA 0.10 0.01 0.41 -0.75 4.34 4.10 1r76A1 ALA 111 HB3 -0.36 0.06 0.09 -0.04 1.41 1.16 1r76A1 ASP 112 H 0.04 0.44 -0.11 -0.55 8.40 8.22 1r76A1 ASP 112 HA 0.21 -0.03 0.39 -0.75 4.63 4.44 1r76A1 ASP 112 HB2 -0.05 0.15 0.19 -0.04 2.71 2.95 1r76A1 ASP 112 HB3 0.04 -0.05 0.01 -0.04 2.70 2.65 1r76A1 VAL 113 H -0.14 0.67 -0.17 -0.55 8.24 8.05 1r76A1 VAL 113 HA 0.07 -0.06 0.34 -0.75 4.13 3.72 1r76A1 VAL 113 HB -0.08 0.21 0.20 -0.04 2.12 2.40 1r76A1 VAL 113 HG13 0.16 -0.07 -0.17 -0.04 0.97 0.85 1r76A1 VAL 113 HG23 -0.26 -0.01 -0.31 -0.04 0.95 0.33 1r76A1 ILE 114 H 0.05 0.57 -0.19 -0.55 8.25 8.14 1r76A1 ILE 114 HA 0.21 -0.02 0.37 -0.75 4.18 3.98 1r76A1 ILE 114 HB 0.08 0.12 0.24 -0.04 1.89 2.30 1r76A1 ILE 114 HG12 -0.29 -0.12 0.02 -0.04 1.49 1.06 1r76A1 ILE 114 HG13 -0.14 0.17 0.10 -0.04 1.21 1.30 1r76A1 ILE 114 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1r76A1 ILE 114 HD13 -0.25 -0.03 -0.07 -0.04 0.88 0.48 1r76A1 VAL 115 H 0.24 0.72 -0.04 -0.55 8.24 8.61 1r76A1 VAL 115 HA 0.32 -0.02 0.36 -0.75 4.13 4.03 1r76A1 VAL 115 HB 0.17 0.09 0.13 -0.04 2.12 2.47 1r76A1 VAL 115 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 1r76A1 VAL 115 HG23 0.27 -0.00 -0.06 -0.04 0.95 1.12 1r76A1 SER 116 H 0.15 0.49 -0.31 -0.55 8.46 8.24 1r76A1 SER 116 HA 0.00 0.05 0.52 -0.75 4.49 4.31 1r76A1 SER 116 HB2 -0.16 -0.02 0.16 -0.04 3.95 3.89 1r76A1 SER 116 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.95 1r76A1 PHE 117 H 0.37 0.42 -0.21 -0.55 8.34 8.36 1r76A1 PHE 117 HA 0.15 0.18 0.87 -0.75 4.62 5.06 1r76A1 PHE 117 HB2 0.25 0.09 0.12 -0.04 3.15 3.57 1r76A1 PHE 117 HB3 0.25 -0.09 0.18 -0.04 3.06 3.35 1r76A1 PHE 117 HD2 0.10 0.16 0.11 -0.04 7.28 7.62 1r76A1 PHE 117 HE2 0.04 0.13 -0.07 -0.04 7.38 7.44 1r76A1 PHE 117 HZ 0.03 -0.12 -0.12 -0.04 7.32 7.07 1r76A1 GLN 118 H 0.08 0.24 -0.23 -0.55 8.47 8.01 1r76A1 GLN 118 HA -1.20 0.10 0.53 -0.75 4.36 3.04 1r76A1 GLN 118 HB2 -0.30 0.01 0.07 -0.04 2.15 1.88 1r76A1 GLN 118 HB3 -0.25 0.03 0.05 -0.04 2.02 1.80 1r76A1 GLN 118 HG2 -0.61 0.06 -0.18 -0.04 2.40 1.63 1r76A1 GLN 118 HG3 -1.78 0.04 -0.24 -0.04 2.39 0.37 1r76A1 GLN 118 HE21 -0.02 0.25 0.18 -0.04 6.97 7.35 1r76A1 GLN 118 HE22 -0.93 0.38 0.02 -0.04 7.69 7.12 1r76A1 THR 119 H -0.65 0.57 0.27 -0.55 8.28 7.92 1r76A1 THR 119 HA -1.00 0.21 0.52 -0.75 4.39 3.36 1r76A1 THR 119 HB -0.53 0.02 0.10 -0.04 4.32 3.87 1r76A1 THR 119 HG23 -0.38 0.07 -0.15 -0.04 1.22 0.72 1r76A1 PRO 120 HA -0.11 0.11 0.32 -0.51 4.44 4.25 1r76A1 PRO 120 HB2 -0.05 -0.04 -0.05 -0.04 2.28 2.10 1r76A1 PRO 120 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1r76A1 PRO 120 HG2 0.02 0.10 0.17 -0.04 2.03 2.28 1r76A1 PRO 120 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 1r76A1 PRO 120 HD2 -0.40 0.02 0.21 -0.04 3.68 3.47 1r76A1 PRO 120 HD3 -1.00 0.21 0.23 -0.04 3.65 3.06 1r76A1 ALA 121 H -0.10 0.01 -0.47 -0.55 8.40 7.29 1r76A1 ALA 121 HA 0.13 0.08 0.42 -0.75 4.34 4.21 1r76A1 ALA 121 HB3 0.29 -0.02 0.01 -0.04 1.41 1.64 1r76A1 GLY 122 H -0.21 0.43 -0.19 -0.55 8.43 7.90 1r76A1 GLY 122 HA2 -0.29 0.06 0.16 -0.51 4.01 3.43 1r76A1 GLY 122 HA3 -0.03 0.22 0.74 -0.51 4.01 4.43 1r76A1 GLY 123 H -0.50 -0.05 -0.00 -0.55 8.43 7.33 1r76A1 GLY 123 HA2 -0.88 0.21 0.78 -0.51 4.01 3.60 1r76A1 GLY 123 HA3 -1.31 0.02 0.30 -0.51 4.01 2.51 1r76A1 TRP 124 H 0.01 0.22 0.27 -0.55 7.97 7.92 1r76A1 TRP 124 HA -0.06 0.30 0.84 -0.75 4.62 4.95 1r76A1 TRP 124 HB2 -0.06 -0.26 0.14 -0.04 3.23 3.01 1r76A1 TRP 124 HB3 -0.04 0.15 0.12 -0.04 3.23 3.42 1r76A1 TRP 124 HD1 0.06 0.08 -0.09 -0.04 7.22 7.23 1r76A1 TRP 124 HE1 0.07 0.54 -0.01 -0.04 10.20 10.77 1r76A1 TRP 124 HE3 -0.11 -0.19 0.05 -0.04 7.59 7.29 1r76A1 TRP 124 HZ2 0.06 0.01 -0.18 -0.04 7.44 7.28 1r76A1 TRP 124 HZ3 -0.01 -0.01 0.06 -0.04 7.13 7.12 1r76A1 TRP 124 HH2 0.06 0.09 -0.09 -0.04 7.19 7.21 1r76A1 GLY 125 H 0.20 0.32 0.17 -0.55 8.43 8.56 1r76A1 GLY 125 HA2 0.13 0.03 0.86 -0.51 4.01 4.52 1r76A1 GLY 125 HA3 0.09 0.13 0.41 -0.51 4.01 4.14 1r76A1 LYS 126 H 0.06 0.12 0.17 -0.55 8.42 8.22 1r76A1 LYS 126 HA 0.02 0.17 0.84 -0.75 4.32 4.59 1r76A1 LYS 126 HB2 0.01 -0.09 0.10 -0.04 1.87 1.85 1r76A1 LYS 126 HB3 0.07 0.05 -0.01 -0.04 1.79 1.87 1r76A1 LYS 126 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 1r76A1 LYS 126 HG3 -0.08 0.06 -0.31 -0.04 1.46 1.09 1r76A1 LYS 126 HD2 -0.03 -0.05 -0.15 -0.04 1.69 1.42 1r76A1 LYS 126 HD3 0.05 -0.06 -0.10 -0.04 1.68 1.52 1r76A1 LYS 126 HE2 -0.70 0.05 -0.08 -0.04 2.99 2.22 1r76A1 LYS 126 HE3 -0.24 0.02 -0.09 -0.04 2.99 2.64 1r76A1 ASN 127 H -0.03 0.06 0.15 -0.55 8.53 8.17 1r76A1 ASN 127 HA -0.05 -0.06 0.40 -0.75 4.76 4.30 1r76A1 ASN 127 HB2 -0.06 0.22 -0.04 -0.04 2.88 2.96 1r76A1 ASN 127 HB3 -0.05 -0.08 0.20 -0.04 2.79 2.82 1r76A1 ASN 127 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.95 1r76A1 ASN 127 HD22 -0.03 -0.01 0.13 -0.04 7.74 7.79 1r76A1 GLN 128 H -0.08 -0.03 -0.23 -0.55 8.47 7.59 1r76A1 GLN 128 HA -0.11 0.26 0.80 -0.75 4.36 4.57 1r76A1 GLN 128 HB2 -0.14 -0.13 -0.09 -0.04 2.15 1.74 1r76A1 GLN 128 HB3 -0.29 0.09 -0.12 -0.04 2.02 1.66 1r76A1 GLN 128 HG2 -0.15 0.31 0.04 -0.04 2.40 2.56 1r76A1 GLN 128 HG3 -0.08 0.10 -0.45 -0.04 2.39 1.91 1r76A1 GLN 128 HE21 -0.14 0.61 0.29 -0.04 6.97 7.69 1r76A1 GLN 128 HE22 -0.47 -0.02 -0.03 -0.04 7.69 7.13 1r76A1 PRO 129 HA -0.08 -0.00 0.44 -0.51 4.44 4.29 1r76A1 PRO 129 HB2 -0.04 -0.04 -0.06 -0.04 2.28 2.11 1r76A1 PRO 129 HB3 -0.04 0.00 0.01 -0.04 2.02 1.95 1r76A1 PRO 129 HG2 -0.03 0.04 -0.22 -0.04 2.03 1.77 1r76A1 PRO 129 HG3 -0.05 0.21 -0.37 -0.04 2.03 1.78 1r76A1 PRO 129 HD2 -0.08 0.10 -0.30 -0.04 3.68 3.36 1r76A1 PRO 129 HD3 -0.07 0.14 -0.45 -0.04 3.65 3.23 1r76A1 ARG 130 H -0.10 0.11 0.11 -0.55 8.46 8.03 1r76A1 ARG 130 HA -0.07 0.28 0.75 -0.75 4.34 4.55 1r76A1 ARG 130 HB2 -0.19 0.03 0.04 -0.04 1.90 1.74 1r76A1 ARG 130 HB3 -0.11 0.06 0.05 -0.04 1.80 1.76 1r76A1 ARG 130 HG2 -0.15 0.03 -0.10 -0.04 1.67 1.41 1r76A1 ARG 130 HG3 -0.23 -0.07 -0.12 -0.04 1.67 1.22 1r76A1 ARG 130 HD2 -0.21 -0.11 -0.08 -0.04 3.22 2.79 1r76A1 ARG 130 HD3 -0.22 -0.02 -0.07 -0.04 3.22 2.87 1r76A1 ASP 131 H -0.00 0.01 -0.23 -0.55 8.40 7.63 1r76A1 ASP 131 HA 0.14 0.26 0.81 -0.75 4.63 5.09 1r76A1 ASP 131 HB2 0.10 0.00 0.15 -0.04 2.71 2.91 1r76A1 ASP 131 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 1r76A1 GLY 132 H 0.08 0.09 -0.38 -0.55 8.43 7.67 1r76A1 GLY 132 HA2 0.12 0.13 0.66 -0.51 4.01 4.42 1r76A1 GLY 132 HA3 0.09 -0.06 0.30 -0.51 4.01 3.82 1r76A1 ALA 133 H 0.12 0.04 0.06 -0.55 8.40 8.07 1r76A1 ALA 133 HA 0.17 0.07 0.46 -0.75 4.34 4.29 1r76A1 ALA 133 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 1r76A1 LEU 134 H 0.09 0.04 0.10 -0.55 8.37 8.05 1r76A1 LEU 134 HA 0.07 0.13 0.54 -0.75 4.35 4.34 1r76A1 LEU 134 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.53 1r76A1 LEU 134 HB3 -0.03 0.09 0.03 -0.04 1.64 1.69 1r76A1 LEU 134 HG 0.08 -0.07 -0.00 -0.04 1.64 1.60 1r76A1 LEU 134 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1r76A1 LEU 134 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 1r76A1 ARG 135 H -0.41 0.14 0.05 -0.55 8.46 7.68 1r76A1 ARG 135 HA -0.36 -0.00 0.37 -0.75 4.34 3.59 1r76A1 ARG 135 HB2 -2.12 -0.02 -0.05 -0.04 1.90 -0.34 1r76A1 ARG 135 HB3 -0.54 0.08 0.03 -0.04 1.80 1.33 1r76A1 ARG 135 HG2 -0.30 0.16 -0.14 -0.04 1.67 1.36 1r76A1 ARG 135 HG3 -0.41 -0.05 -0.07 -0.04 1.67 1.09 1r76A1 ARG 135 HD2 -0.27 0.15 -0.28 -0.04 3.22 2.78 1r76A1 ARG 135 HD3 -0.38 -0.07 -0.01 -0.04 3.22 2.72 1r76A1 LEU 136 H -0.09 0.07 0.13 -0.55 8.37 7.93 1r76A1 LEU 136 HA -0.05 0.08 0.53 -0.75 4.35 4.15 1r76A1 LEU 136 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.57 1r76A1 LEU 136 HB3 -0.03 0.12 0.05 -0.04 1.64 1.74 1r76A1 LEU 136 HG 0.00 -0.02 0.02 -0.04 1.64 1.59 1r76A1 LEU 136 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1r76A1 LEU 136 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1r76A1 PRO 137 HA -0.06 0.07 0.48 -0.51 4.44 4.41 1r76A1 PRO 137 HB2 -0.02 0.04 0.09 -0.04 2.28 2.34 1r76A1 PRO 137 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1r76A1 PRO 137 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1r76A1 PRO 137 HG3 -0.03 0.06 0.08 -0.04 2.03 2.09 1r76A1 PRO 137 HD2 -0.02 0.06 0.21 -0.04 3.68 3.88 1r76A1 PRO 137 HD3 -0.03 0.12 0.22 -0.04 3.65 3.91 1r76A1 GLY 138 H -0.08 0.16 0.16 -0.55 8.43 8.13 1r76A1 GLY 138 HA2 -0.06 0.10 0.30 -0.51 4.01 3.85 1r76A1 GLY 138 HA3 -0.03 0.10 0.40 -0.51 4.01 3.97 1r76A1 GLN 139 H -0.10 0.43 -0.56 -0.55 8.47 7.70 1r76A1 GLN 139 HA -0.02 0.07 0.55 -0.75 4.36 4.20 1r76A1 GLN 139 HB2 -0.03 -0.07 -0.06 -0.04 2.15 1.95 1r76A1 GLN 139 HB3 -0.10 0.10 0.06 -0.04 2.02 2.04 1r76A1 GLN 139 HG2 0.08 0.16 -0.17 -0.04 2.40 2.42 1r76A1 GLN 139 HG3 0.05 0.16 -0.06 -0.04 2.39 2.50 1r76A1 GLN 139 HE21 0.09 -0.14 -0.17 -0.04 6.97 6.70 1r76A1 GLN 139 HE22 0.07 0.71 -0.27 -0.04 7.69 8.16 1r76A1 HIS 140 H 0.07 0.11 0.07 -0.55 8.41 8.11 1r76A1 HIS 140 HA -0.32 0.04 0.31 -0.75 4.63 3.90 1r76A1 HIS 140 HB2 -0.05 0.06 0.07 -0.04 3.26 3.30 1r76A1 HIS 140 HB3 -0.03 -0.02 -0.09 -0.04 3.20 3.01 1r76A1 HIS 140 HD2 -0.01 0.02 0.00 -0.04 6.97 6.94 1r76A1 HIS 140 HE1 -0.59 -0.04 0.02 -0.04 7.75 7.10 1r76A1 TYR 141 H -0.77 0.04 0.15 -0.55 8.29 7.15 1r76A1 TYR 141 HA 0.21 0.25 0.49 -0.75 4.56 4.74 1r76A1 TYR 141 HB2 -0.20 -0.16 0.05 -0.04 3.06 2.71 1r76A1 TYR 141 HB3 -0.01 0.20 0.03 -0.04 2.98 3.15 1r76A1 TYR 141 HD2 -0.31 0.04 -0.04 -0.04 7.15 6.80 1r76A1 TYR 141 HE2 0.03 0.04 -0.01 -0.04 6.85 6.86 1r76A1 THR 142 H 0.55 -0.11 -0.05 -0.55 8.28 8.12 1r76A1 THR 142 HA 0.09 0.35 1.15 -0.75 4.39 5.23 1r76A1 THR 142 HB 0.05 -0.00 -0.01 -0.04 4.32 4.32 1r76A1 THR 142 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21 1r76A1 GLY 143 H -0.03 0.03 0.05 -0.55 8.43 7.94 1r76A1 GLY 143 HA2 -0.05 0.11 0.32 -0.51 4.01 3.88 1r76A1 GLY 143 HA3 -0.07 0.13 0.44 -0.51 4.01 4.00 1r76A1 GLU 144 H -0.09 0.41 0.20 -0.55 8.60 8.58 1r76A1 GLU 144 HA -0.11 0.01 0.55 -0.75 4.29 3.99 1r76A1 GLU 144 HB2 -0.07 -0.01 0.13 -0.04 2.09 2.09 1r76A1 GLU 144 HB3 -0.36 0.08 0.01 -0.04 1.99 1.68 1r76A1 GLU 144 HG2 -0.16 -0.11 -0.20 -0.04 2.34 1.84 1r76A1 GLU 144 HG3 -0.05 0.07 -0.12 -0.04 2.34 2.21 1r76A1 ASN 145 H -0.01 0.06 0.14 -0.55 8.53 8.17 1r76A1 ASN 145 HA -0.00 0.07 0.53 -0.75 4.76 4.61 1r76A1 ASN 145 HB2 0.02 -0.00 0.06 -0.04 2.88 2.92 1r76A1 ASN 145 HB3 0.02 0.08 0.06 -0.04 2.79 2.90 1r76A1 ASN 145 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1r76A1 ASN 145 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 1r76A1 VAL 146 H 0.01 0.07 0.18 -0.55 8.24 7.94 1r76A1 VAL 146 HA 0.01 0.14 0.46 -0.75 4.13 3.98 1r76A1 VAL 146 HB 0.01 -0.08 0.14 -0.04 2.12 2.15 1r76A1 VAL 146 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1r76A1 VAL 146 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1r76A1 ALA 147 H 0.02 0.21 0.11 -0.55 8.40 8.19 1r76A1 ALA 147 HA 0.02 0.06 0.50 -0.75 4.34 4.16 1r76A1 ALA 147 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1r76A1 LYS 148 H 0.02 0.39 0.13 -0.55 8.42 8.40 1r76A1 LYS 148 HA 0.01 0.01 0.32 -0.75 4.32 3.90 1r76A1 LYS 148 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1r76A1 LYS 148 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 1r76A1 LYS 148 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1r76A1 LYS 148 HG3 0.01 0.19 0.07 -0.04 1.46 1.69 1r76A1 LYS 148 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1r76A1 LYS 148 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1r76A1 LYS 148 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1r76A1 LYS 148 HE3 0.01 0.00 0.04 -0.04 2.99 3.01 1r76A1 VAL 149 H 0.01 0.14 0.16 -0.55 8.24 8.00 1r76A1 VAL 149 HA 0.01 0.22 1.04 -0.75 4.13 4.64 1r76A1 VAL 149 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1r76A1 VAL 149 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1r76A1 VAL 149 HG23 0.01 0.06 -0.11 -0.04 0.95 0.86 1r76A1 LYS 150 H 0.01 0.21 0.04 -0.55 8.42 8.13 1r76A1 LYS 150 HA 0.01 0.05 0.19 -0.75 4.32 3.81 1r76A1 LYS 150 HB2 0.01 -0.02 -0.20 -0.04 1.87 1.62 1r76A1 LYS 150 HB3 0.01 0.24 0.14 -0.04 1.79 2.14 1r76A1 LYS 150 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 1r76A1 LYS 150 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1r76A1 LYS 150 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1r76A1 LYS 150 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1r76A1 LYS 150 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1r76A1 LYS 150 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1r76A1 ARG 160 HA 0.01 -0.08 0.19 -0.75 4.34 3.71 1r76A1 ARG 160 HB2 -0.00 0.01 0.06 -0.04 1.90 1.92 1r76A1 ARG 160 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.86 1r76A1 ARG 160 HG2 0.02 0.06 -0.00 -0.04 1.67 1.70 1r76A1 ARG 160 HG3 0.03 -0.07 -0.15 -0.04 1.67 1.44 1r76A1 ARG 160 HD2 0.02 -0.00 0.00 -0.04 3.22 3.19 1r76A1 ARG 160 HD3 0.03 0.08 -0.03 -0.04 3.22 3.26 1r76A1 ASP 161 H 0.02 0.11 0.02 -0.55 8.40 8.01 1r76A1 ASP 161 HA -0.00 0.21 0.93 -0.75 4.63 5.01 1r76A1 ASP 161 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 1r76A1 ASP 161 HB3 0.02 -0.04 0.20 -0.04 2.70 2.84 1r76A1 ARG 162 H 0.08 0.25 -0.03 -0.55 8.46 8.21 1r76A1 ARG 162 HA 0.12 0.12 0.81 -0.75 4.34 4.63 1r76A1 ARG 162 HB2 0.38 0.04 0.03 -0.04 1.90 2.31 1r76A1 ARG 162 HB3 0.29 0.00 0.08 -0.04 1.80 2.13 1r76A1 ARG 162 HG2 0.11 -0.00 -0.08 -0.04 1.67 1.65 1r76A1 ARG 162 HG3 0.11 -0.08 -0.22 -0.04 1.67 1.44 1r76A1 ARG 162 HD2 0.10 0.04 -0.05 -0.04 3.22 3.26 1r76A1 ARG 162 HD3 0.21 0.02 -0.05 -0.04 3.22 3.36 1r76A1 ASP 163 H 0.10 0.08 0.17 -0.55 8.40 8.19 1r76A1 ASP 163 HA 0.07 0.02 0.40 -0.75 4.63 4.37 1r76A1 ASP 163 HB2 -0.10 0.09 0.18 -0.04 2.71 2.83 1r76A1 ASP 163 HB3 0.04 -0.04 0.11 -0.04 2.70 2.76 1r76A1 TRP 164 H -0.24 0.08 0.05 -0.55 7.97 7.30 1r76A1 TRP 164 HA 0.05 0.16 0.70 -0.75 4.62 4.78 1r76A1 TRP 164 HB2 -0.06 0.15 -0.21 -0.04 3.23 3.08 1r76A1 TRP 164 HB3 -0.13 -0.05 0.21 -0.04 3.23 3.21 1r76A1 TRP 164 HD1 -0.05 -0.05 -0.03 -0.04 7.22 7.04 1r76A1 TRP 164 HE1 -0.04 0.04 0.00 -0.04 10.20 10.16 1r76A1 TRP 164 HE3 0.14 0.20 -0.18 -0.04 7.59 7.71 1r76A1 TRP 164 HZ2 0.04 -0.03 -0.12 -0.04 7.44 7.28 1r76A1 TRP 164 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.07 1r76A1 TRP 164 HH2 0.06 0.06 -0.07 -0.04 7.19 7.20 1r76A1 HIS 165 H -0.07 0.31 -0.00 -0.55 8.41 8.11 1r76A1 HIS 165 HA 0.04 0.16 0.92 -0.75 4.63 4.99 1r76A1 HIS 165 HB2 0.11 0.05 0.03 -0.04 3.26 3.41 1r76A1 HIS 165 HB3 0.27 -0.02 -0.02 -0.04 3.20 3.38 1r76A1 HIS 165 HD2 0.07 0.02 -0.04 -0.04 6.97 6.97 1r76A1 HIS 165 HE1 0.10 0.03 -0.03 -0.04 7.75 7.80 1r76A1 TYR 166 H -0.13 0.16 0.04 -0.55 8.29 7.81 1r76A1 TYR 166 HA -0.02 0.06 0.17 -0.75 4.56 4.01 1r76A1 TYR 166 HB2 0.00 0.24 -0.10 -0.04 3.06 3.16 1r76A1 TYR 166 HB3 0.01 -0.08 0.21 -0.04 2.98 3.07 1r76A1 TYR 166 HD2 0.02 -0.06 -0.17 -0.04 7.15 6.90 1r76A1 TYR 166 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 1r76A1 VAL 167 H -0.07 0.11 -0.49 -0.55 8.24 7.24 1r76A1 VAL 167 HA -0.08 0.12 0.48 -0.75 4.13 3.89 1r76A1 VAL 167 HB -0.33 0.04 0.03 -0.04 2.12 1.82 1r76A1 VAL 167 HG13 -0.44 0.00 -0.01 -0.04 0.97 0.49 1r76A1 VAL 167 HG23 -0.95 -0.02 -0.21 -0.04 0.95 -0.27 1r76A1 GLY 168 H 0.07 0.38 -0.55 -0.55 8.43 7.79 1r76A1 GLY 168 HA2 0.04 -0.02 0.22 -0.51 4.01 3.74 1r76A1 GLY 168 HA3 0.20 0.34 0.77 -0.51 4.01 4.81 1r76A1 THR 169 H 0.16 0.59 0.31 -0.55 8.28 8.79 1r76A1 THR 169 HA 0.19 0.30 0.99 -0.75 4.39 5.12 1r76A1 THR 169 HB 0.16 -0.10 -0.03 -0.04 4.32 4.31 1r76A1 THR 169 HG23 0.24 0.01 0.04 -0.04 1.22 1.47 1r76A1 ILE 170 H 0.15 0.49 0.24 -0.55 8.25 8.57 1r76A1 ILE 170 HA 0.10 0.31 0.77 -0.75 4.18 4.61 1r76A1 ILE 170 HB -0.01 -0.01 0.16 -0.04 1.89 1.98 1r76A1 ILE 170 HG12 0.08 0.14 0.02 -0.04 1.49 1.69 1r76A1 ILE 170 HG13 0.05 -0.15 -0.18 -0.04 1.21 0.89 1r76A1 ILE 170 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 1r76A1 ILE 170 HD13 -0.10 0.03 -0.23 -0.04 0.88 0.54 1r76A1 ASP 171 H 0.17 0.09 0.01 -0.55 8.40 8.12 1r76A1 ASP 171 HA 0.12 0.16 0.70 -0.75 4.63 4.86 1r76A1 ASP 171 HB2 0.24 0.05 0.11 -0.04 2.71 3.07 1r76A1 ASP 171 HB3 0.29 0.01 0.08 -0.04 2.70 3.03 1r76A1 ASN 172 H 0.09 0.18 0.18 -0.55 8.53 8.43 1r76A1 ASN 172 HA 0.05 0.05 0.36 -0.75 4.76 4.47 1r76A1 ASN 172 HB2 0.04 0.10 -0.29 -0.04 2.88 2.68 1r76A1 ASN 172 HB3 0.01 -0.06 0.27 -0.04 2.79 2.97 1r76A1 ASN 172 HD21 0.05 0.03 0.02 -0.04 7.03 7.08 1r76A1 ASN 172 HD22 0.07 -0.09 0.08 -0.04 7.74 7.76 1r76A1 ASP 173 H 0.09 0.18 -0.45 -0.55 8.40 7.67 1r76A1 ASP 173 HA 0.08 0.10 0.21 -0.75 4.63 4.28 1r76A1 ASP 173 HB2 -0.01 0.22 0.24 -0.04 2.71 3.11 1r76A1 ASP 173 HB3 -0.06 -0.04 0.18 -0.04 2.70 2.74 1r76A1 ALA 174 H 0.06 0.39 -0.55 -0.55 8.40 7.75 1r76A1 ALA 174 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1r76A1 ALA 174 HB3 0.10 -0.00 -0.20 -0.04 1.41 1.27 1r76A1 THR 175 H 0.08 0.19 0.10 -0.55 8.28 8.10 1r76A1 THR 175 HA 0.36 0.04 0.42 -0.75 4.39 4.45 1r76A1 THR 175 HB 0.14 0.12 0.08 -0.04 4.32 4.62 1r76A1 THR 175 HG23 0.28 0.02 -0.06 -0.04 1.22 1.42 1r76A1 VAL 176 H 0.02 0.90 0.20 -0.55 8.24 8.80 1r76A1 VAL 176 HA -0.01 0.08 0.39 -0.75 4.13 3.83 1r76A1 VAL 176 HB -0.05 0.03 0.01 -0.04 2.12 2.07 1r76A1 VAL 176 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 1r76A1 VAL 176 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 1r76A1 THR 177 H -0.09 0.45 -0.20 -0.55 8.28 7.89 1r76A1 THR 177 HA -0.07 0.06 0.37 -0.75 4.39 4.01 1r76A1 THR 177 HB -0.13 -0.04 0.05 -0.04 4.32 4.15 1r76A1 THR 177 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 1r76A1 GLU 178 H -0.33 0.06 -0.29 -0.55 8.60 7.49 1r76A1 GLU 178 HA -0.36 0.04 0.32 -0.75 4.29 3.53 1r76A1 GLU 178 HB2 -1.39 0.04 0.07 -0.04 2.09 0.76 1r76A1 GLU 178 HB3 -1.93 0.09 -0.07 -0.04 1.99 0.04 1r76A1 GLU 178 HG2 -1.64 0.12 -0.00 -0.04 2.34 0.78 1r76A1 GLU 178 HG3 -0.63 -0.00 0.00 -0.04 2.34 1.66 1r76A1 ILE 179 H -0.20 0.44 -0.31 -0.55 8.25 7.63 1r76A1 ILE 179 HA 0.09 0.05 0.46 -0.75 4.18 4.03 1r76A1 ILE 179 HB 0.09 0.09 0.10 -0.04 1.89 2.14 1r76A1 ILE 179 HG12 0.38 0.01 0.06 -0.04 1.49 1.90 1r76A1 ILE 179 HG13 0.17 0.09 0.05 -0.04 1.21 1.48 1r76A1 ILE 179 HG23 0.32 -0.01 -0.10 -0.04 0.93 1.10 1r76A1 ILE 179 HD13 0.24 -0.02 -0.17 -0.04 0.88 0.89 1r76A1 ARG 180 H 0.04 0.43 -0.13 -0.55 8.46 8.26 1r76A1 ARG 180 HA 0.16 0.07 0.44 -0.75 4.34 4.27 1r76A1 ARG 180 HB2 0.03 0.09 0.20 -0.04 1.90 2.18 1r76A1 ARG 180 HB3 0.03 -0.04 0.00 -0.04 1.80 1.75 1r76A1 ARG 180 HG2 0.21 0.00 0.02 -0.04 1.67 1.85 1r76A1 ARG 180 HG3 0.09 0.11 0.05 -0.04 1.67 1.88 1r76A1 ARG 180 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1r76A1 ARG 180 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1r76A1 PHE 181 H 0.12 0.57 -0.10 -0.55 8.34 8.38 1r76A1 PHE 181 HA -0.03 0.03 0.34 -0.75 4.62 4.21 1r76A1 PHE 181 HB2 -0.04 0.05 0.02 -0.04 3.15 3.13 1r76A1 PHE 181 HB3 -0.09 0.07 0.05 -0.04 3.06 3.05 1r76A1 PHE 181 HD2 0.06 0.05 -0.31 -0.04 7.28 7.04 1r76A1 PHE 181 HE2 0.23 0.08 -0.07 -0.04 7.38 7.58 1r76A1 PHE 181 HZ 0.20 -0.08 0.01 -0.04 7.32 7.41 1r76A1 LEU 182 H 0.10 0.57 -0.14 -0.55 8.37 8.35 1r76A1 LEU 182 HA 0.03 -0.05 0.40 -0.75 4.35 3.98 1r76A1 LEU 182 HB2 0.08 0.26 0.25 -0.04 1.64 2.19 1r76A1 LEU 182 HB3 0.13 0.03 0.00 -0.04 1.64 1.77 1r76A1 LEU 182 HG 0.23 0.09 0.09 -0.04 1.64 2.01 1r76A1 LEU 182 HD13 0.18 -0.02 0.05 -0.04 0.93 1.11 1r76A1 LEU 182 HD23 0.25 0.00 -0.17 -0.04 0.89 0.93 1r76A1 ALA 183 H -0.06 0.48 -0.35 -0.55 8.40 7.92 1r76A1 ALA 183 HA -0.09 -0.04 0.38 -0.75 4.34 3.84 1r76A1 ALA 183 HB3 -0.65 0.03 0.03 -0.04 1.41 0.77 1r76A1 GLN 184 H -0.32 0.43 -0.19 -0.55 8.47 7.84 1r76A1 GLN 184 HA -0.40 -0.00 0.45 -0.75 4.36 3.65 1r76A1 GLN 184 HB2 -0.75 0.12 0.20 -0.04 2.15 1.67 1r76A1 GLN 184 HB3 -1.52 -0.08 -0.06 -0.04 2.02 0.32 1r76A1 GLN 184 HG2 -0.34 0.17 0.05 -0.04 2.40 2.24 1r76A1 GLN 184 HG3 -0.56 -0.04 0.01 -0.04 2.39 1.76 1r76A1 GLN 184 HE21 -0.19 -0.19 -0.09 -0.04 6.97 6.46 1r76A1 GLN 184 HE22 -0.23 0.14 -0.01 -0.04 7.69 7.55 1r76A1 VAL 185 H -0.41 0.56 -0.04 -0.55 8.24 7.80 1r76A1 VAL 185 HA -0.16 0.08 0.38 -0.75 4.13 3.67 1r76A1 VAL 185 HB -0.29 0.12 0.16 -0.04 2.12 2.07 1r76A1 VAL 185 HG13 -0.36 -0.00 -0.14 -0.04 0.97 0.43 1r76A1 VAL 185 HG23 -0.36 0.02 -0.01 -0.04 0.95 0.56 1r76A1 VAL 186 H -0.17 0.60 -0.12 -0.55 8.24 7.99 1r76A1 VAL 186 HA -0.08 -0.07 0.33 -0.75 4.13 3.56 1r76A1 VAL 186 HB -0.15 0.16 0.16 -0.04 2.12 2.24 1r76A1 VAL 186 HG13 -0.34 -0.03 -0.14 -0.04 0.97 0.42 1r76A1 VAL 186 HG23 -0.16 0.05 -0.05 -0.04 0.95 0.75 1r76A1 SER 187 H -0.14 0.58 -0.16 -0.55 8.46 8.20 1r76A1 SER 187 HA -0.04 -0.05 0.34 -0.75 4.49 3.98 1r76A1 SER 187 HB2 -0.07 -0.16 0.13 -0.04 3.95 3.80 1r76A1 SER 187 HB3 -0.10 0.04 0.20 -0.04 3.93 4.03 1r76A1 GLN 188 H -0.09 0.51 -0.60 -0.55 8.47 7.74 1r76A1 GLN 188 HA -0.03 0.09 0.94 -0.75 4.36 4.60 1r76A1 GLN 188 HB2 -0.03 0.17 -0.09 -0.04 2.15 2.16 1r76A1 GLN 188 HB3 -0.01 -0.16 0.01 -0.04 2.02 1.82 1r76A1 GLN 188 HG2 -0.11 0.22 -0.17 -0.04 2.40 2.30 1r76A1 GLN 188 HG3 0.05 -0.03 -0.07 -0.04 2.39 2.29 1r76A1 GLN 188 HE21 -0.03 -0.09 -0.06 -0.04 6.97 6.74 1r76A1 GLN 188 HE22 -0.09 0.04 -0.18 -0.04 7.69 7.42 1r76A1 LEU 189 H -0.05 0.57 0.01 -0.55 8.37 8.36 1r76A1 LEU 189 HA -0.03 0.10 0.89 -0.75 4.35 4.55 1r76A1 LEU 189 HB2 -0.02 0.09 0.02 -0.04 1.64 1.69 1r76A1 LEU 189 HB3 -0.00 -0.17 0.06 -0.04 1.64 1.49 1r76A1 LEU 189 HG -0.07 0.25 -0.10 -0.04 1.64 1.68 1r76A1 LEU 189 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1r76A1 LEU 189 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1r76A1 ALA 190 H -0.01 0.08 0.11 -0.55 8.40 8.04 1r76A1 ALA 190 HA -0.01 0.20 0.58 -0.75 4.34 4.36 1r76A1 ALA 190 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1r76A1 PRO 191 HA -0.03 0.14 0.34 -0.51 4.44 4.39 1r76A1 PRO 191 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.26 1r76A1 PRO 191 HB3 0.00 0.07 0.07 -0.04 2.02 2.11 1r76A1 PRO 191 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1r76A1 PRO 191 HG3 0.00 0.14 0.08 -0.04 2.03 2.22 1r76A1 PRO 191 HD2 -0.00 0.01 0.20 -0.04 3.68 3.85 1r76A1 PRO 191 HD3 -0.01 0.26 0.27 -0.04 3.65 4.13 1r76A1 GLU 192 H -0.01 0.10 -0.25 -0.55 8.60 7.90 1r76A1 GLU 192 HA -0.01 0.11 0.44 -0.75 4.29 4.07 1r76A1 GLU 192 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1r76A1 GLU 192 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.01 1r76A1 GLU 192 HG2 -0.01 0.06 -0.26 -0.04 2.34 2.09 1r76A1 GLU 192 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 1r76A1 GLU 193 H -0.01 0.59 -0.44 -0.55 8.60 8.20 1r76A1 GLU 193 HA -0.01 0.19 0.96 -0.75 4.29 4.68 1r76A1 GLU 193 HB2 0.02 0.00 0.17 -0.04 2.09 2.23 1r76A1 GLU 193 HB3 0.00 -0.09 -0.01 -0.04 1.99 1.85 1r76A1 GLU 193 HG2 0.01 0.31 0.07 -0.04 2.34 2.68 1r76A1 GLU 193 HG3 0.04 0.05 -0.12 -0.04 2.34 2.28 1r76A1 ALA 194 H -0.02 0.35 -0.19 -0.55 8.40 8.00 1r76A1 ALA 194 HA 0.09 0.18 0.93 -0.75 4.34 4.79 1r76A1 ALA 194 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 1r76A1 ALA 195 H -0.09 0.17 -0.11 -0.55 8.40 7.83 1r76A1 ALA 195 HA -0.09 0.09 0.45 -0.75 4.34 4.04 1r76A1 ALA 195 HB3 -0.06 0.03 0.07 -0.04 1.41 1.40 1r76A1 PRO 196 HA -0.13 0.09 0.41 -0.51 4.44 4.30 1r76A1 PRO 196 HB2 -0.77 0.05 -0.01 -0.04 2.28 1.51 1r76A1 PRO 196 HB3 -0.24 0.09 0.04 -0.04 2.02 1.87 1r76A1 PRO 196 HG2 -0.29 0.09 0.02 -0.04 2.03 1.81 1r76A1 PRO 196 HG3 -0.17 0.05 0.03 -0.04 2.03 1.90 1r76A1 PRO 196 HD2 -0.40 0.13 -0.11 -0.04 3.68 3.26 1r76A1 PRO 196 HD3 -0.17 0.04 0.08 -0.04 3.65 3.56 1r76A1 TYR 197 H -0.59 0.15 -0.29 -0.55 8.29 7.00 1r76A1 TYR 197 HA 0.05 0.09 0.40 -0.75 4.56 4.34 1r76A1 TYR 197 HB2 -0.09 0.09 0.04 -0.04 3.06 3.06 1r76A1 TYR 197 HB3 -0.01 0.05 0.06 -0.04 2.98 3.03 1r76A1 TYR 197 HD2 -0.00 0.04 -0.03 -0.04 7.15 7.12 1r76A1 TYR 197 HE2 0.00 0.05 -0.11 -0.04 6.85 6.76 1r76A1 ARG 198 H -0.09 0.42 -0.19 -0.55 8.46 8.06 1r76A1 ARG 198 HA -0.31 0.07 0.44 -0.75 4.34 3.78 1r76A1 ARG 198 HB2 -0.17 0.08 0.21 -0.04 1.90 1.98 1r76A1 ARG 198 HB3 -0.21 -0.04 -0.03 -0.04 1.80 1.47 1r76A1 ARG 198 HG2 -1.53 -0.02 0.01 -0.04 1.67 0.09 1r76A1 ARG 198 HG3 -0.41 0.15 0.04 -0.04 1.67 1.40 1r76A1 ARG 198 HD2 -0.35 0.00 -0.03 -0.04 3.22 2.80 1r76A1 ARG 198 HD3 -0.36 -0.02 -0.03 -0.04 3.22 2.77 1r76A1 ASP 199 H -0.03 0.73 -0.03 -0.55 8.40 8.52 1r76A1 ASP 199 HA 0.08 -0.02 0.41 -0.75 4.63 4.34 1r76A1 ASP 199 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1r76A1 ASP 199 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1r76A1 ALA 200 H 0.09 0.56 -0.18 -0.55 8.40 8.33 1r76A1 ALA 200 HA 0.11 0.05 0.48 -0.75 4.34 4.23 1r76A1 ALA 200 HB3 0.25 0.03 0.08 -0.04 1.41 1.73 1r76A1 ALA 201 H 0.21 0.36 -0.39 -0.55 8.40 8.03 1r76A1 ALA 201 HA 0.36 0.01 0.49 -0.75 4.34 4.45 1r76A1 ALA 201 HB3 0.40 0.05 0.14 -0.04 1.41 1.95 1r76A1 LEU 202 H 0.25 0.68 -0.00 -0.55 8.37 8.74 1r76A1 LEU 202 HA 0.18 -0.00 0.43 -0.75 4.35 4.21 1r76A1 LEU 202 HB2 0.16 0.12 0.16 -0.04 1.64 2.04 1r76A1 LEU 202 HB3 0.12 -0.04 -0.02 -0.04 1.64 1.65 1r76A1 LEU 202 HG 0.14 -0.06 0.03 -0.04 1.64 1.70 1r76A1 LEU 202 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 1r76A1 LEU 202 HD23 0.27 0.04 -0.07 -0.04 0.89 1.08 1r76A1 LYS 203 H 0.13 0.49 -0.25 -0.55 8.42 8.24 1r76A1 LYS 203 HA 0.07 -0.01 0.46 -0.75 4.32 4.08 1r76A1 LYS 203 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1r76A1 LYS 203 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 1r76A1 LYS 203 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 1r76A1 LYS 203 HG3 0.05 0.04 0.07 -0.04 1.46 1.58 1r76A1 LYS 203 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1r76A1 LYS 203 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.60 1r76A1 LYS 203 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1r76A1 LYS 203 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.87 1r76A1 GLY 204 H 0.20 0.50 -0.22 -0.55 8.43 8.36 1r76A1 GLY 204 HA2 0.11 0.28 0.45 -0.51 4.01 4.34 1r76A1 GLY 204 HA3 0.38 0.04 0.36 -0.51 4.01 4.28 1r76A1 ILE 205 H 0.16 0.46 -0.21 -0.55 8.25 8.11 1r76A1 ILE 205 HA 0.06 -0.00 0.46 -0.75 4.18 3.94 1r76A1 ILE 205 HB 0.07 0.08 0.12 -0.04 1.89 2.11 1r76A1 ILE 205 HG12 -0.09 -0.06 -0.04 -0.04 1.49 1.26 1r76A1 ILE 205 HG13 0.12 0.18 0.02 -0.04 1.21 1.49 1r76A1 ILE 205 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1r76A1 ILE 205 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1r76A1 GLU 206 H 0.09 0.59 -0.19 -0.55 8.60 8.55 1r76A1 GLU 206 HA 0.02 -0.04 0.42 -0.75 4.29 3.95 1r76A1 GLU 206 HB2 0.07 0.19 0.17 -0.04 2.09 2.49 1r76A1 GLU 206 HB3 0.04 -0.09 0.07 -0.04 1.99 1.96 1r76A1 GLU 206 HG2 0.06 0.34 0.14 -0.04 2.34 2.84 1r76A1 GLU 206 HG3 0.06 -0.07 -0.03 -0.04 2.34 2.26 1r76A1 TYR 207 H 0.18 0.55 -0.26 -0.55 8.29 8.21 1r76A1 TYR 207 HA -0.05 0.04 0.38 -0.75 4.56 4.17 1r76A1 TYR 207 HB2 0.01 0.11 -0.08 -0.04 3.06 3.06 1r76A1 TYR 207 HB3 0.04 0.25 0.09 -0.04 2.98 3.32 1r76A1 TYR 207 HD2 0.15 0.07 -0.35 -0.04 7.15 6.98 1r76A1 TYR 207 HE2 0.26 0.03 -0.16 -0.04 6.85 6.94 1r76A1 LEU 208 H 0.19 0.54 -0.11 -0.55 8.37 8.45 1r76A1 LEU 208 HA -0.03 -0.02 0.28 -0.75 4.35 3.82 1r76A1 LEU 208 HB2 0.03 0.12 0.06 -0.04 1.64 1.80 1r76A1 LEU 208 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.43 1r76A1 LEU 208 HG 0.19 0.23 0.03 -0.04 1.64 2.06 1r76A1 LEU 208 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 1r76A1 LEU 208 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.71 1r76A1 LEU 209 H -0.01 0.34 -0.54 -0.55 8.37 7.61 1r76A1 LEU 209 HA 0.07 0.04 0.50 -0.75 4.35 4.21 1r76A1 LEU 209 HB2 -0.02 0.10 0.13 -0.04 1.64 1.80 1r76A1 LEU 209 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.45 1r76A1 LEU 209 HG 0.03 0.15 -0.02 -0.04 1.64 1.76 1r76A1 LEU 209 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1r76A1 LEU 209 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1r76A1 ALA 210 H -0.25 0.51 -0.12 -0.55 8.40 8.00 1r76A1 ALA 210 HA -0.23 0.02 0.49 -0.75 4.34 3.87 1r76A1 ALA 210 HB3 -0.35 -0.01 0.09 -0.04 1.41 1.10 1r76A1 SER 211 H -0.84 0.49 -0.17 -0.55 8.46 7.39 1r76A1 SER 211 HA -1.63 0.01 0.44 -0.75 4.49 2.55 1r76A1 SER 211 HB2 -0.70 -0.11 -0.03 -0.04 3.95 3.07 1r76A1 SER 211 HB3 -1.97 -0.02 -0.06 -0.04 3.93 1.83 1r76A1 GLN 212 H -0.35 0.23 -0.57 -0.55 8.47 7.23 1r76A1 GLN 212 HA -1.64 0.04 0.46 -0.75 4.36 2.47 1r76A1 GLN 212 HB2 -0.94 0.05 0.07 -0.04 2.15 1.29 1r76A1 GLN 212 HB3 -0.50 0.08 0.05 -0.04 2.02 1.62 1r76A1 GLN 212 HG2 -0.71 0.05 -0.23 -0.04 2.40 1.47 1r76A1 GLN 212 HG3 -1.75 0.18 -0.16 -0.04 2.39 0.62 1r76A1 GLN 212 HE21 -0.21 0.11 0.12 -0.04 6.97 6.95 1r76A1 GLN 212 HE22 -0.91 0.56 0.11 -0.04 7.69 7.42 1r76A1 PHE 213 H -0.91 0.63 0.13 -0.55 8.34 7.64 1r76A1 PHE 213 HA -1.15 0.12 0.35 -0.75 4.62 3.18 1r76A1 PHE 213 HB2 -0.38 -0.13 -0.04 -0.04 3.15 2.55 1r76A1 PHE 213 HB3 -0.61 -0.11 0.04 -0.04 3.06 2.34 1r76A1 PHE 213 HD2 -0.57 -0.01 -0.13 -0.04 7.28 6.53 1r76A1 PHE 213 HE2 0.19 -0.05 -0.20 -0.04 7.38 7.28 1r76A1 PHE 213 HZ 0.18 0.06 -0.14 -0.04 7.32 7.38 1r76A1 PRO 214 HA -0.42 0.17 0.41 -0.51 4.44 4.09 1r76A1 PRO 214 HB2 -1.06 0.00 0.01 -0.04 2.28 1.19 1r76A1 PRO 214 HB3 -0.55 -0.00 0.06 -0.04 2.02 1.49 1r76A1 PRO 214 HG2 -1.86 -0.13 -0.15 -0.04 2.03 -0.15 1r76A1 PRO 214 HG3 -0.73 0.15 -0.07 -0.04 2.03 1.34 1r76A1 PRO 214 HD2 -3.51 0.04 0.16 -0.04 3.68 0.33 1r76A1 PRO 214 HD3 -1.64 0.21 0.15 -0.04 3.65 2.33 1r76A1 ASN 215 H -0.27 0.03 -0.42 -0.55 8.53 7.32 1r76A1 ASN 215 HA -0.04 0.24 0.80 -0.75 4.76 5.01 1r76A1 ASN 215 HB2 0.04 0.05 0.14 -0.04 2.88 3.08 1r76A1 ASN 215 HB3 0.18 -0.01 0.00 -0.04 2.79 2.92 1r76A1 ASN 215 HD21 0.15 -0.02 -0.04 -0.04 7.03 7.08 1r76A1 ASN 215 HD22 0.07 0.06 -0.01 -0.04 7.74 7.81 1r76A1 GLY 216 H -0.25 0.60 -0.50 -0.55 8.43 7.72 1r76A1 GLY 216 HA2 -0.35 0.08 0.19 -0.51 4.01 3.43 1r76A1 GLY 216 HA3 -0.13 0.13 0.22 -0.51 4.01 3.72 1r76A1 GLY 217 H -0.05 -0.04 -0.49 -0.55 8.43 7.31 1r76A1 GLY 217 HA2 -0.06 0.13 0.39 -0.51 4.01 3.96 1r76A1 GLY 217 HA3 0.09 -0.03 0.23 -0.51 4.01 3.79 1r76A1 TRP 218 H -0.03 0.12 0.13 -0.55 7.97 7.64 1r76A1 TRP 218 HA -0.72 0.27 0.82 -0.75 4.62 4.24 1r76A1 TRP 218 HB2 -0.20 -0.11 -0.03 -0.04 3.23 2.85 1r76A1 TRP 218 HB3 -0.19 0.07 -0.17 -0.04 3.23 2.90 1r76A1 TRP 218 HD1 -0.30 0.05 -0.17 -0.04 7.22 6.75 1r76A1 TRP 218 HE1 -0.29 0.25 -0.03 -0.04 10.20 10.09 1r76A1 TRP 218 HE3 -0.13 -0.14 -0.10 -0.04 7.59 7.18 1r76A1 TRP 218 HZ2 -0.14 0.12 -0.08 -0.04 7.44 7.30 1r76A1 TRP 218 HZ3 -0.08 -0.06 -0.04 -0.04 7.13 6.91 1r76A1 TRP 218 HH2 -0.08 -0.05 -0.15 -0.04 7.19 6.87 1r76A1 PRO 219 HA 0.16 0.27 0.57 -0.51 4.44 4.93 1r76A1 PRO 219 HB2 0.28 0.09 0.12 -0.04 2.28 2.72 1r76A1 PRO 219 HB3 0.43 -0.03 0.04 -0.04 2.02 2.41 1r76A1 PRO 219 HG2 0.20 -0.01 -0.14 -0.04 2.03 2.04 1r76A1 PRO 219 HG3 0.29 0.05 0.03 -0.04 2.03 2.35 1r76A1 PRO 219 HD2 -0.15 0.17 0.11 -0.04 3.68 3.77 1r76A1 PRO 219 HD3 -1.46 0.12 0.06 -0.04 3.65 2.33 1r76A1 GLN 220 H 0.16 0.37 0.28 -0.55 8.47 8.73 1r76A1 GLN 220 HA 0.12 0.04 0.44 -0.75 4.36 4.20 1r76A1 GLN 220 HB2 0.17 -0.01 0.14 -0.04 2.15 2.41 1r76A1 GLN 220 HB3 0.16 0.05 0.26 -0.04 2.02 2.44 1r76A1 GLN 220 HG2 0.03 0.01 -0.22 -0.04 2.40 2.18 1r76A1 GLN 220 HG3 0.18 -0.09 0.07 -0.04 2.39 2.50 1r76A1 GLN 220 HE21 0.39 -0.05 -0.04 -0.04 6.97 7.24 1r76A1 GLN 220 HE22 0.24 0.04 -0.00 -0.04 7.69 7.93 1r76A1 VAL 221 H 0.13 0.29 -0.06 -0.55 8.24 8.06 1r76A1 VAL 221 HA 0.11 0.27 0.94 -0.75 4.13 4.71 1r76A1 VAL 221 HB -0.10 -0.15 0.01 -0.04 2.12 1.84 1r76A1 VAL 221 HG13 -0.06 0.07 -0.23 -0.04 0.97 0.71 1r76A1 VAL 221 HG23 -0.52 -0.05 -0.17 -0.04 0.95 0.16 1r76A1 TRP 222 H 0.30 0.87 0.11 -0.55 7.97 8.70 1r76A1 TRP 222 HA 0.05 -0.19 -0.07 -0.75 4.62 3.66 1r76A1 TRP 222 HB2 0.03 0.08 -0.34 -0.04 3.23 2.96 1r76A1 TRP 222 HB3 -0.10 0.02 -0.16 -0.04 3.23 2.95 1r76A1 TRP 222 HD1 0.07 -0.02 0.04 -0.04 7.22 7.28 1r76A1 TRP 222 HE1 -0.47 0.01 -0.01 -0.04 10.20 9.69 1r76A1 TRP 222 HE3 -0.43 -0.03 -0.42 -0.04 7.59 6.67 1r76A1 TRP 222 HZ2 -0.20 -0.00 -0.19 -0.04 7.44 7.01 1r76A1 TRP 222 HZ3 -0.04 0.01 -0.10 -0.04 7.13 6.96 1r76A1 TRP 222 HH2 -0.08 0.01 -0.07 -0.04 7.19 7.00 1r76A1 PRO 223 HA -1.94 0.02 0.36 -0.51 4.44 2.36 1r76A1 PRO 223 HB2 -0.31 0.02 0.01 -0.04 2.28 1.95 1r76A1 PRO 223 HB3 -0.64 0.21 0.15 -0.04 2.02 1.71 1r76A1 PRO 223 HG2 -0.44 -0.01 -0.07 -0.04 2.03 1.46 1r76A1 PRO 223 HG3 -1.53 0.04 0.07 -0.04 2.03 0.57 1r76A1 PRO 223 HD2 -0.13 0.13 0.25 -0.04 3.68 3.89 1r76A1 PRO 223 HD3 -0.26 0.12 0.24 -0.04 3.65 3.71 1r76A1 LEU 224 H -0.34 0.10 0.11 -0.55 8.37 7.68 1r76A1 LEU 224 HA 0.09 0.12 0.33 -0.75 4.35 4.14 1r76A1 LEU 224 HB2 0.02 0.02 0.11 -0.04 1.64 1.74 1r76A1 LEU 224 HB3 0.11 -0.14 0.00 -0.04 1.64 1.57 1r76A1 LEU 224 HG 0.29 0.04 0.12 -0.04 1.64 2.06 1r76A1 LEU 224 HD13 0.35 -0.00 0.07 -0.04 0.93 1.30 1r76A1 LEU 224 HD23 0.45 0.03 0.09 -0.04 0.89 1.42 1r76A1 GLU 225 H 0.06 0.07 0.12 -0.55 8.60 8.31 1r76A1 GLU 225 HA 0.04 0.24 0.74 -0.75 4.29 4.56 1r76A1 GLU 225 HB2 -0.04 0.08 0.01 -0.04 2.09 2.10 1r76A1 GLU 225 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.86 1r76A1 GLU 225 HG2 0.08 -0.04 -0.07 -0.04 2.34 2.27 1r76A1 GLU 225 HG3 0.10 0.12 0.15 -0.04 2.34 2.67 1r76A1 GLY 226 H 0.09 -0.03 -0.01 -0.55 8.43 7.94 1r76A1 GLY 226 HA2 0.07 -0.03 0.29 -0.51 4.01 3.83 1r76A1 GLY 226 HA3 0.06 0.24 0.67 -0.51 4.01 4.47 1r76A1 GLY 227 H 0.03 0.09 0.13 -0.55 8.43 8.14 1r76A1 GLY 227 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 1r76A1 GLY 227 HA3 -0.06 0.11 0.38 -0.51 4.01 3.94 1r76A1 TYR 228 H -0.04 0.22 0.11 -0.55 8.29 8.03 1r76A1 TYR 228 HA -0.04 0.09 0.35 -0.75 4.56 4.21 1r76A1 TYR 228 HB2 -0.07 0.17 0.24 -0.04 3.06 3.36 1r76A1 TYR 228 HB3 -0.11 0.02 0.15 -0.04 2.98 3.01 1r76A1 TYR 228 HD2 -0.13 0.02 -0.09 -0.04 7.15 6.90 1r76A1 TYR 228 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 1r76A1 HIS 229 H -0.52 0.22 -0.52 -0.55 8.41 7.05 1r76A1 HIS 229 HA -0.15 0.06 0.48 -0.75 4.63 4.27 1r76A1 HIS 229 HB2 -0.16 0.23 0.02 -0.04 3.26 3.32 1r76A1 HIS 229 HB3 -0.18 -0.05 0.08 -0.04 3.20 3.00 1r76A1 HIS 229 HD2 -0.23 0.16 -0.09 -0.04 6.97 6.77 1r76A1 HIS 229 HE1 0.05 -0.00 -0.06 -0.04 7.75 7.69 1r76A1 ASP 230 H 0.06 0.45 -0.48 -0.55 8.40 7.89 1r76A1 ASP 230 HA 0.28 0.17 0.61 -0.75 4.63 4.94 1r76A1 ASP 230 HB2 0.09 0.21 0.05 -0.04 2.71 3.02 1r76A1 ASP 230 HB3 0.16 -0.01 0.20 -0.04 2.70 3.00 1r76A1 ALA 231 H 0.16 0.26 -0.55 -0.55 8.40 7.72 1r76A1 ALA 231 HA 0.16 -0.01 0.67 -0.75 4.34 4.40 1r76A1 ALA 231 HB3 0.14 0.03 -0.02 -0.04 1.41 1.51 1r76A1 ILE 232 H 0.19 0.49 0.16 -0.55 8.25 8.53 1r76A1 ILE 232 HA 0.18 0.18 0.40 -0.75 4.18 4.19 1r76A1 ILE 232 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 1r76A1 ILE 232 HG12 0.42 -0.07 -0.06 -0.04 1.49 1.74 1r76A1 ILE 232 HG13 0.26 -0.08 -0.12 -0.04 1.21 1.23 1r76A1 ILE 232 HG23 -0.29 -0.04 -0.13 -0.04 0.93 0.43 1r76A1 ILE 232 HD13 0.12 0.04 -0.12 -0.04 0.88 0.89 1r76A1 THR 233 H 0.03 0.67 0.41 -0.55 8.28 8.84 1r76A1 THR 233 HA 0.03 0.10 0.88 -0.75 4.39 4.63 1r76A1 THR 233 HB 0.06 0.03 0.06 -0.04 4.32 4.43 1r76A1 THR 233 HG23 0.13 -0.03 -0.08 -0.04 1.22 1.19 1r76A1 TYR 234 H 0.07 0.65 0.42 -0.55 8.29 8.87 1r76A1 TYR 234 HA -0.05 -0.01 0.67 -0.75 4.56 4.42 1r76A1 TYR 234 HB2 0.08 0.17 0.05 -0.04 3.06 3.32 1r76A1 TYR 234 HB3 -0.05 -0.12 -0.01 -0.04 2.98 2.76 1r76A1 TYR 234 HD2 0.01 0.05 -0.13 -0.04 7.15 7.04 1r76A1 TYR 234 HE2 -0.25 0.07 -0.14 -0.04 6.85 6.49 1r76A1 ASN 235 H 0.16 0.42 0.22 -0.55 8.53 8.79 1r76A1 ASN 235 HA 0.10 -0.09 0.44 -0.75 4.76 4.45 1r76A1 ASN 235 HB2 0.16 0.01 0.11 -0.04 2.88 3.12 1r76A1 ASN 235 HB3 0.14 0.04 0.08 -0.04 2.79 3.01 1r76A1 ASN 235 HD21 0.16 -0.00 -0.07 -0.04 7.03 7.08 1r76A1 ASN 235 HD22 0.19 0.03 -0.06 -0.04 7.74 7.86 1r76A1 ASP 236 H 0.03 0.10 0.22 -0.55 8.40 8.20 1r76A1 ASP 236 HA -0.01 0.04 0.36 -0.75 4.63 4.27 1r76A1 ASP 236 HB2 0.07 -0.04 -0.16 -0.04 2.71 2.54 1r76A1 ASP 236 HB3 0.05 0.11 0.29 -0.04 2.70 3.12 1r76A1 ASP 237 H -0.06 0.29 -0.04 -0.55 8.40 8.04 1r76A1 ASP 237 HA -0.23 0.03 0.31 -0.75 4.63 3.98 1r76A1 ASP 237 HB2 -0.34 0.19 -0.27 -0.04 2.71 2.25 1r76A1 ASP 237 HB3 -1.47 -0.02 0.18 -0.04 2.70 1.35 1r76A1 ALA 238 H -0.05 0.29 -0.65 -0.55 8.40 7.45 1r76A1 ALA 238 HA -0.03 0.11 0.35 -0.75 4.34 4.02 1r76A1 ALA 238 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1r76A1 LEU 239 H -0.04 0.30 0.02 -0.55 8.37 8.10 1r76A1 LEU 239 HA -0.16 0.09 0.39 -0.75 4.35 3.92 1r76A1 LEU 239 HB2 -0.05 0.21 0.02 -0.04 1.64 1.77 1r76A1 LEU 239 HB3 0.09 -0.08 -0.02 -0.04 1.64 1.59 1r76A1 LEU 239 HG 0.31 0.03 0.01 -0.04 1.64 1.94 1r76A1 LEU 239 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1r76A1 LEU 239 HD23 0.09 0.00 -0.26 -0.04 0.89 0.68 1r76A1 VAL 240 H -0.19 0.05 -0.28 -0.55 8.24 7.27 1r76A1 VAL 240 HA -0.62 0.10 0.38 -0.75 4.13 3.23 1r76A1 VAL 240 HB -0.33 0.01 0.07 -0.04 2.12 1.82 1r76A1 VAL 240 HG13 -0.28 0.02 -0.15 -0.04 0.97 0.51 1r76A1 VAL 240 HG23 -0.32 -0.01 -0.09 -0.04 0.95 0.49 1r76A1 HIS 241 H -0.26 0.73 -0.08 -0.55 8.41 8.25 1r76A1 HIS 241 HA -0.11 -0.00 0.37 -0.75 4.63 4.13 1r76A1 HIS 241 HB2 -0.12 0.21 0.14 -0.04 3.26 3.45 1r76A1 HIS 241 HB3 -0.10 -0.06 -0.02 -0.04 3.20 2.98 1r76A1 HIS 241 HD2 -0.04 -0.06 -0.04 -0.04 6.97 6.79 1r76A1 HIS 241 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 1r76A1 VAL 242 H -0.23 0.43 -0.21 -0.55 8.24 7.67 1r76A1 VAL 242 HA -0.32 0.01 0.44 -0.75 4.13 3.50 1r76A1 VAL 242 HB -0.85 0.11 0.14 -0.04 2.12 1.48 1r76A1 VAL 242 HG13 -1.84 -0.00 -0.13 -0.04 0.97 -1.04 1r76A1 VAL 242 HG23 -0.51 0.07 0.03 -0.04 0.95 0.50 1r76A1 ALA 243 H -0.32 0.54 -0.12 -0.55 8.40 7.95 1r76A1 ALA 243 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1r76A1 ALA 243 HB3 -0.16 0.03 0.07 -0.04 1.41 1.31 1r76A1 GLU 244 H -0.10 0.50 -0.23 -0.55 8.60 8.23 1r76A1 GLU 244 HA 0.18 0.05 0.50 -0.75 4.29 4.26 1r76A1 GLU 244 HB2 0.05 0.07 0.10 -0.04 2.09 2.26 1r76A1 GLU 244 HB3 0.09 -0.06 0.02 -0.04 1.99 2.00 1r76A1 GLU 244 HG2 0.41 -0.01 -0.01 -0.04 2.34 2.69 1r76A1 GLU 244 HG3 0.04 0.20 0.04 -0.04 2.34 2.57 1r76A1 LEU 245 H -0.08 0.47 -0.23 -0.55 8.37 7.98 1r76A1 LEU 245 HA -0.06 0.01 0.42 -0.75 4.35 3.97 1r76A1 LEU 245 HB2 -0.08 0.01 0.13 -0.04 1.64 1.65 1r76A1 LEU 245 HB3 -0.16 0.16 0.22 -0.04 1.64 1.83 1r76A1 LEU 245 HG -0.23 -0.00 -0.26 -0.04 1.64 1.11 1r76A1 LEU 245 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1r76A1 LEU 245 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 1r76A1 LEU 246 H -0.12 0.62 -0.01 -0.55 8.37 8.31 1r76A1 LEU 246 HA -0.14 -0.01 0.38 -0.75 4.35 3.82 1r76A1 LEU 246 HB2 -0.01 0.07 0.11 -0.04 1.64 1.78 1r76A1 LEU 246 HB3 0.01 0.10 0.05 -0.04 1.64 1.76 1r76A1 LEU 246 HG 0.09 -0.01 -0.01 -0.04 1.64 1.67 1r76A1 LEU 246 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 1r76A1 LEU 246 HD23 -0.15 0.08 -0.07 -0.04 0.89 0.71 1r76A1 SER 247 H 0.01 0.45 -0.43 -0.55 8.46 7.94 1r76A1 SER 247 HA 0.02 0.01 0.39 -0.75 4.49 4.16 1r76A1 SER 247 HB2 0.11 0.25 0.20 -0.04 3.95 4.47 1r76A1 SER 247 HB3 0.06 0.05 0.14 -0.04 3.93 4.14 1r76A1 ASP 248 H -0.01 0.63 -0.10 -0.55 8.40 8.37 1r76A1 ASP 248 HA 0.02 -0.05 0.33 -0.75 4.63 4.17 1r76A1 ASP 248 HB2 -0.01 0.18 0.14 -0.04 2.71 2.98 1r76A1 ASP 248 HB3 0.12 -0.07 -0.10 -0.04 2.70 2.62 1r76A1 ILE 249 H -0.21 0.57 -0.22 -0.55 8.25 7.84 1r76A1 ILE 249 HA -0.21 -0.00 0.41 -0.75 4.18 3.62 1r76A1 ILE 249 HB -0.22 0.07 0.12 -0.04 1.89 1.82 1r76A1 ILE 249 HG12 -1.58 -0.04 -0.04 -0.04 1.49 -0.21 1r76A1 ILE 249 HG13 -0.63 0.38 0.00 -0.04 1.21 0.92 1r76A1 ILE 249 HG23 -0.21 -0.02 -0.12 -0.04 0.93 0.54 1r76A1 ILE 249 HD13 -0.42 -0.03 -0.11 -0.04 0.88 0.28 1r76A1 ALA 250 H -0.07 0.75 -0.10 -0.55 8.40 8.44 1r76A1 ALA 250 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1r76A1 ALA 250 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1r76A1 ALA 251 H -0.01 0.38 -0.38 -0.55 8.40 7.84 1r76A1 ALA 251 HA 0.00 0.06 0.55 -0.75 4.34 4.20 1r76A1 ALA 251 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1r76A1 GLY 252 H 0.00 0.40 -0.31 -0.55 8.43 7.98 1r76A1 GLY 252 HA2 0.03 0.08 0.14 -0.51 4.01 3.75 1r76A1 GLY 252 HA3 0.01 0.03 0.40 -0.51 4.01 3.93 1r76A1 ARG 253 H 0.08 0.45 -0.12 -0.55 8.46 8.31 1r76A1 ARG 253 HA 0.04 0.15 0.81 -0.75 4.34 4.58 1r76A1 ARG 253 HB2 0.06 0.05 0.01 -0.04 1.90 1.98 1r76A1 ARG 253 HB3 0.04 -0.12 0.11 -0.04 1.80 1.78 1r76A1 ARG 253 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.55 1r76A1 ARG 253 HG3 0.03 0.15 -0.31 -0.04 1.67 1.49 1r76A1 ARG 253 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1r76A1 ARG 253 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 1r76A1 ASP 254 H 0.01 0.15 0.13 -0.55 8.40 8.14 1r76A1 ASP 254 HA -0.06 0.03 0.31 -0.75 4.63 4.17 1r76A1 ASP 254 HB2 0.15 0.17 -0.05 -0.04 2.71 2.95 1r76A1 ASP 254 HB3 -0.03 0.04 0.15 -0.04 2.70 2.82 1r76A1 GLY 255 H -0.07 0.02 -0.29 -0.55 8.43 7.55 1r76A1 GLY 255 HA2 -0.08 -0.03 0.29 -0.51 4.01 3.68 1r76A1 GLY 255 HA3 -0.25 0.32 0.58 -0.51 4.01 4.15 1r76A1 PHE 256 H -0.01 0.39 -0.49 -0.55 8.34 7.67 1r76A1 PHE 256 HA -0.38 0.17 0.74 -0.75 4.62 4.39 1r76A1 PHE 256 HB2 -0.11 0.10 -0.09 -0.04 3.15 3.00 1r76A1 PHE 256 HB3 -0.26 -0.05 0.13 -0.04 3.06 2.85 1r76A1 PHE 256 HD2 -0.11 0.13 -0.11 -0.04 7.28 7.15 1r76A1 PHE 256 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 1r76A1 PHE 256 HZ 0.01 -0.06 -0.26 -0.04 7.32 6.97 1r76A1 GLY 257 H 0.01 0.04 -0.41 -0.55 8.43 7.52 1r76A1 GLY 257 HA2 -0.01 0.14 0.41 -0.51 4.01 4.04 1r76A1 GLY 257 HA3 0.03 -0.00 0.28 -0.51 4.01 3.80 1r76A1 PHE 258 H 0.02 0.12 -0.52 -0.55 8.34 7.41 1r76A1 PHE 258 HA 0.03 0.07 0.43 -0.75 4.62 4.40 1r76A1 PHE 258 HB2 0.03 -0.05 0.06 -0.04 3.15 3.16 1r76A1 PHE 258 HB3 0.01 -0.01 -0.00 -0.04 3.06 3.02 1r76A1 PHE 258 HD2 0.02 0.00 -0.11 -0.04 7.28 7.15 1r76A1 PHE 258 HE2 -0.00 0.07 -0.00 -0.04 7.38 7.41 1r76A1 PHE 258 HZ 0.17 -0.01 -0.04 -0.04 7.32 7.41 1r76A1 VAL 259 H -0.43 0.56 -0.41 -0.55 8.24 7.41 1r76A1 VAL 259 HA -0.14 0.05 0.49 -0.75 4.13 3.78 1r76A1 VAL 259 HB -0.17 0.14 0.11 -0.04 2.12 2.15 1r76A1 VAL 259 HG13 -0.08 0.00 -0.19 -0.04 0.97 0.66 1r76A1 VAL 259 HG23 -0.48 -0.03 0.01 -0.04 0.95 0.40 1r76A1 PRO 260 HA 0.02 0.13 0.38 -0.51 4.44 4.46 1r76A1 PRO 260 HB2 0.02 -0.19 0.08 -0.04 2.28 2.15 1r76A1 PRO 260 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 1r76A1 PRO 260 HG2 0.06 0.02 0.10 -0.04 2.03 2.16 1r76A1 PRO 260 HG3 0.06 0.10 0.14 -0.04 2.03 2.30 1r76A1 PRO 260 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 1r76A1 PRO 260 HD3 0.08 0.28 0.31 -0.04 3.65 4.28 1r76A1 PRO 261 HA -0.01 0.18 0.48 -0.51 4.44 4.58 1r76A1 PRO 261 HB2 0.00 -0.04 0.09 -0.04 2.28 2.29 1r76A1 PRO 261 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1r76A1 PRO 261 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1r76A1 PRO 261 HG3 0.00 0.16 0.10 -0.04 2.03 2.25 1r76A1 PRO 261 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1r76A1 PRO 261 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1r76A1 ALA 262 H 0.00 0.13 -0.16 -0.55 8.40 7.82 1r76A1 ALA 262 HA -0.00 0.07 0.39 -0.75 4.34 4.05 1r76A1 ALA 262 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1r76A1 ILE 263 H -0.00 0.18 -0.33 -0.55 8.25 7.55 1r76A1 ILE 263 HA -0.01 0.06 0.49 -0.75 4.18 3.97 1r76A1 ILE 263 HB -0.01 0.17 -0.00 -0.04 1.89 2.01 1r76A1 ILE 263 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1r76A1 ILE 263 HG13 0.01 -0.14 -0.02 -0.04 1.21 1.02 1r76A1 ILE 263 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 1r76A1 ILE 263 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 1r76A1 ARG 264 H -0.02 0.42 -0.16 -0.55 8.46 8.14 1r76A1 ARG 264 HA -0.05 0.03 0.34 -0.75 4.34 3.91 1r76A1 ARG 264 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 1r76A1 ARG 264 HB3 -0.03 0.11 0.07 -0.04 1.80 1.91 1r76A1 ARG 264 HG2 -0.07 0.03 -0.09 -0.04 1.67 1.50 1r76A1 ARG 264 HG3 -0.05 0.06 -0.20 -0.04 1.67 1.44 1r76A1 ARG 264 HD2 -0.05 0.06 -0.00 -0.04 3.22 3.19 1r76A1 ARG 264 HD3 -0.03 -0.13 -0.08 -0.04 3.22 2.95 1r76A1 THR 265 H -0.01 0.50 -0.26 -0.55 8.28 7.96 1r76A1 THR 265 HA -0.01 0.05 0.47 -0.75 4.39 4.15 1r76A1 THR 265 HB -0.01 0.14 0.15 -0.04 4.32 4.57 1r76A1 THR 265 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1r76A1 ARG 266 H -0.01 0.35 -0.21 -0.55 8.46 8.04 1r76A1 ARG 266 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1r76A1 ARG 266 HB2 -0.01 0.15 0.15 -0.04 1.90 2.16 1r76A1 ARG 266 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1r76A1 ARG 266 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 1r76A1 ARG 266 HG3 -0.01 0.26 0.16 -0.04 1.67 2.04 1r76A1 ARG 266 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1r76A1 ARG 266 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1r76A1 ALA 267 H -0.02 0.52 -0.22 -0.55 8.40 8.13 1r76A1 ALA 267 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1r76A1 ALA 267 HB3 -0.05 0.05 0.10 -0.04 1.41 1.47 1r76A1 LEU 268 H -0.00 0.41 -0.39 -0.55 8.37 7.84 1r76A1 LEU 268 HA 0.02 0.05 0.48 -0.75 4.35 4.14 1r76A1 LEU 268 HB2 -0.00 0.09 0.16 -0.04 1.64 1.84 1r76A1 LEU 268 HB3 0.00 0.16 0.23 -0.04 1.64 1.99 1r76A1 LEU 268 HG 0.01 -0.05 -0.20 -0.04 1.64 1.35 1r76A1 LEU 268 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1r76A1 LEU 268 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1r76A1 GLU 269 H 0.00 0.56 0.03 -0.55 8.60 8.65 1r76A1 GLU 269 HA 0.01 -0.02 0.41 -0.75 4.29 3.93 1r76A1 GLU 269 HB2 -0.01 0.12 0.16 -0.04 2.09 2.31 1r76A1 GLU 269 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 1r76A1 GLU 269 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.28 1r76A1 GLU 269 HG3 -0.00 0.32 0.14 -0.04 2.34 2.76 1r76A1 ALA 270 H 0.02 0.67 -0.24 -0.55 8.40 8.31 1r76A1 ALA 270 HA -0.01 0.00 0.41 -0.75 4.34 3.99 1r76A1 ALA 270 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 1r76A1 THR 271 H 0.08 0.61 -0.17 -0.55 8.28 8.26 1r76A1 THR 271 HA 0.19 -0.02 0.42 -0.75 4.39 4.23 1r76A1 THR 271 HB 0.07 0.11 0.14 -0.04 4.32 4.60 1r76A1 THR 271 HG23 0.15 -0.03 -0.02 -0.04 1.22 1.29 1r76A1 ASN 272 H 0.06 0.57 -0.23 -0.55 8.53 8.38 1r76A1 ASN 272 HA 0.07 -0.01 0.45 -0.75 4.76 4.52 1r76A1 ASN 272 HB2 0.02 0.17 0.17 -0.04 2.88 3.21 1r76A1 ASN 272 HB3 0.02 -0.10 0.04 -0.04 2.79 2.71 1r76A1 ASN 272 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1r76A1 ASN 272 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 1r76A1 ALA 273 H 0.04 0.57 -0.11 -0.55 8.40 8.35 1r76A1 ALA 273 HA 0.09 -0.04 0.40 -0.75 4.34 4.03 1r76A1 ALA 273 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1r76A1 ALA 274 H 0.10 0.68 -0.08 -0.55 8.40 8.56 1r76A1 ALA 274 HA 0.08 0.08 0.33 -0.75 4.34 4.08 1r76A1 ALA 274 HB3 0.35 0.02 0.09 -0.04 1.41 1.83 1r76A1 ILE 275 H 0.17 0.55 -0.26 -0.55 8.25 8.16 1r76A1 ILE 275 HA 0.23 -0.02 0.37 -0.75 4.18 4.01 1r76A1 ILE 275 HB 0.13 0.12 0.16 -0.04 1.89 2.26 1r76A1 ILE 275 HG12 0.30 -0.08 0.00 -0.04 1.49 1.66 1r76A1 ILE 275 HG13 0.20 0.54 0.15 -0.04 1.21 2.06 1r76A1 ILE 275 HG23 0.10 -0.04 -0.09 -0.04 0.93 0.86 1r76A1 ILE 275 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1r76A1 HIS 276 H 0.20 0.65 -0.09 -0.55 8.41 8.62 1r76A1 HIS 276 HA 0.07 -0.08 0.37 -0.75 4.63 4.23 1r76A1 HIS 276 HB2 0.04 0.05 0.15 -0.04 3.26 3.46 1r76A1 HIS 276 HB3 0.04 0.19 0.19 -0.04 3.20 3.57 1r76A1 HIS 276 HD2 0.05 -0.07 0.05 -0.04 6.97 6.96 1r76A1 HIS 276 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 1r76A1 CYS 277 H 0.10 0.74 -0.11 -0.55 8.50 8.67 1r76A1 CYS 277 HA -0.05 -0.02 0.31 -0.75 4.58 4.06 1r76A1 CYS 277 HB2 0.01 0.19 0.06 -0.04 2.97 3.18 1r76A1 CYS 277 HB3 0.08 0.22 0.06 -0.04 2.97 3.29 1r76A1 ILE 278 H 0.14 0.57 -0.21 -0.55 8.25 8.19 1r76A1 ILE 278 HA 0.19 -0.06 0.31 -0.75 4.18 3.86 1r76A1 ILE 278 HB 0.10 0.22 0.13 -0.04 1.89 2.30 1r76A1 ILE 278 HG12 -0.01 -0.13 -0.02 -0.04 1.49 1.29 1r76A1 ILE 278 HG13 0.12 0.32 0.05 -0.04 1.21 1.66 1r76A1 ILE 278 HG23 -0.31 -0.03 -0.11 -0.04 0.93 0.43 1r76A1 ILE 278 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.70 1r76A1 VAL 279 H 0.16 0.53 -0.33 -0.55 8.24 8.05 1r76A1 VAL 279 HA 0.23 -0.02 0.53 -0.75 4.13 4.12 1r76A1 VAL 279 HB 0.21 0.24 0.26 -0.04 2.12 2.78 1r76A1 VAL 279 HG13 0.14 -0.04 -0.15 -0.04 0.97 0.88 1r76A1 VAL 279 HG23 0.16 -0.00 -0.05 -0.04 0.95 1.01 1r76A1 GLU 280 H -0.00 0.63 0.09 -0.55 8.60 8.77 1r76A1 GLU 280 HA 0.01 0.01 0.47 -0.75 4.29 4.02 1r76A1 GLU 280 HB2 -0.13 0.07 0.01 -0.04 2.09 2.00 1r76A1 GLU 280 HB3 -0.08 -0.06 0.13 -0.04 1.99 1.94 1r76A1 GLU 280 HG2 -0.44 0.12 -0.01 -0.04 2.34 1.96 1r76A1 GLU 280 HG3 -0.73 -0.04 -0.05 -0.04 2.34 1.48 1r76A1 THR 281 H 0.15 0.18 -0.70 -0.55 8.28 7.36 1r76A1 THR 281 HA 0.08 0.19 0.95 -0.75 4.39 4.86 1r76A1 THR 281 HB -0.12 -0.06 0.03 -0.04 4.32 4.13 1r76A1 THR 281 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.11 1r76A1 GLN 282 H 0.10 0.22 -0.06 -0.55 8.47 8.18 1r76A1 GLN 282 HA -1.20 -0.01 0.46 -0.75 4.36 2.86 1r76A1 GLN 282 HB2 -0.24 0.04 0.21 -0.04 2.15 2.12 1r76A1 GLN 282 HB3 -0.20 0.04 0.15 -0.04 2.02 1.97 1r76A1 GLN 282 HG2 -0.50 -0.11 -0.21 -0.04 2.40 1.54 1r76A1 GLN 282 HG3 -1.31 0.22 0.13 -0.04 2.39 1.39 1r76A1 GLN 282 HE21 -0.27 -0.04 0.16 -0.04 6.97 6.79 1r76A1 GLN 282 HE22 -0.96 0.73 0.21 -0.04 7.69 7.63 1r76A1 VAL 283 H -0.65 0.35 0.25 -0.55 8.24 7.64 1r76A1 VAL 283 HA -0.18 0.10 0.51 -0.75 4.13 3.80 1r76A1 VAL 283 HB -0.46 -0.07 0.04 -0.04 2.12 1.59 1r76A1 VAL 283 HG13 -0.22 -0.03 -0.23 -0.04 0.97 0.44 1r76A1 VAL 283 HG23 -0.15 0.01 0.02 -0.04 0.95 0.79 1r76A1 VAL 284 H -0.14 0.21 0.16 -0.55 8.24 7.91 1r76A1 VAL 284 HA -0.17 0.28 0.99 -0.75 4.13 4.47 1r76A1 VAL 284 HB -0.08 -0.12 -0.05 -0.04 2.12 1.83 1r76A1 VAL 284 HG13 -0.11 0.06 -0.16 -0.04 0.97 0.72 1r76A1 VAL 284 HG23 -0.07 0.00 0.15 -0.04 0.95 0.99 1r76A1 GLN 285 H -0.14 0.32 -0.10 -0.55 8.47 8.00 1r76A1 GLN 285 HA -0.08 0.07 0.44 -0.75 4.36 4.03 1r76A1 GLN 285 HB2 -0.12 -0.01 -0.01 -0.04 2.15 1.97 1r76A1 GLN 285 HB3 -0.06 -0.03 0.11 -0.04 2.02 1.99 1r76A1 GLN 285 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.37 1r76A1 GLN 285 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.35 1r76A1 GLN 285 HE21 -0.03 0.78 0.26 -0.04 6.97 7.95 1r76A1 GLN 285 HE22 -0.01 -0.15 0.09 -0.04 7.69 7.59 1r76A1 ASP 286 H -0.06 0.62 -0.05 -0.55 8.40 8.36 1r76A1 ASP 286 HA -0.03 -0.01 0.34 -0.75 4.63 4.17 1r76A1 ASP 286 HB2 -0.02 0.13 0.10 -0.04 2.71 2.88 1r76A1 ASP 286 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.70 1r76A1 GLY 287 H -0.03 0.13 -0.11 -0.55 8.43 7.87 1r76A1 GLY 287 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.78 1r76A1 GLY 287 HA3 -0.02 0.18 0.71 -0.51 4.01 4.37 1r76A1 LYS 288 H -0.03 0.39 -0.62 -0.55 8.42 7.61 1r76A1 LYS 288 HA -0.03 0.12 0.65 -0.75 4.32 4.31 1r76A1 LYS 288 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.83 1r76A1 LYS 288 HB3 -0.03 0.08 0.05 -0.04 1.79 1.85 1r76A1 LYS 288 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.36 1r76A1 LYS 288 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1r76A1 LYS 288 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1r76A1 LYS 288 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.60 1r76A1 LYS 288 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1r76A1 LYS 288 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1r76A1 ARG 289 H -0.07 0.12 0.17 -0.55 8.46 8.13 1r76A1 ARG 289 HA -0.20 0.20 0.76 -0.75 4.34 4.35 1r76A1 ARG 289 HB2 -0.11 -0.14 0.09 -0.04 1.90 1.70 1r76A1 ARG 289 HB3 -0.23 0.11 0.06 -0.04 1.80 1.69 1r76A1 ARG 289 HG2 -0.06 -0.05 -0.06 -0.04 1.67 1.46 1r76A1 ARG 289 HG3 -0.05 0.02 -0.10 -0.04 1.67 1.49 1r76A1 ARG 289 HD2 -0.12 0.07 -0.08 -0.04 3.22 3.04 1r76A1 ARG 289 HD3 -0.11 0.02 -0.19 -0.04 3.22 2.90 1r76A1 LEU 290 H -0.49 0.56 0.25 -0.55 8.37 8.14 1r76A1 LEU 290 HA -0.57 0.12 0.77 -0.75 4.35 3.91 1r76A1 LEU 290 HB2 -0.64 0.10 0.03 -0.04 1.64 1.09 1r76A1 LEU 290 HB3 -1.22 -0.25 0.17 -0.04 1.64 0.29 1r76A1 LEU 290 HG -0.26 -0.10 -0.50 -0.04 1.64 0.74 1r76A1 LEU 290 HD13 -0.24 -0.00 -0.07 -0.04 0.93 0.58 1r76A1 LEU 290 HD23 -0.05 0.10 -0.02 -0.04 0.89 0.88 1r76A1 GLY 291 H -2.43 0.06 0.09 -0.55 8.43 5.60 1r76A1 GLY 291 HA2 -0.21 0.13 0.42 -0.51 4.01 3.84 1r76A1 GLY 291 HA3 -0.49 -0.09 0.38 -0.51 4.01 3.29 1r76A1 TRP 292 H 0.30 -0.10 0.23 -0.55 7.97 7.85 1r76A1 TRP 292 HA 0.03 0.31 1.05 -0.75 4.62 5.26 1r76A1 TRP 292 HB2 -0.14 -0.15 -0.02 -0.04 3.23 2.88 1r76A1 TRP 292 HB3 -0.14 0.12 -0.12 -0.04 3.23 3.05 1r76A1 TRP 292 HD1 -0.29 0.03 -0.14 -0.04 7.22 6.78 1r76A1 TRP 292 HE1 -0.13 0.59 0.14 -0.04 10.20 10.76 1r76A1 TRP 292 HE3 -0.08 -0.24 -0.03 -0.04 7.59 7.20 1r76A1 TRP 292 HZ2 -0.08 0.04 -0.03 -0.04 7.44 7.33 1r76A1 TRP 292 HZ3 -0.05 -0.05 -0.04 -0.04 7.13 6.95 1r76A1 TRP 292 HH2 -0.09 0.03 -0.11 -0.04 7.19 6.98 1r76A1 GLY 293 H 0.32 -0.21 0.24 -0.55 8.43 8.23 1r76A1 GLY 293 HA2 0.31 0.03 0.54 -0.51 4.01 4.38 1r76A1 GLY 293 HA3 0.23 0.29 0.54 -0.51 4.01 4.56 1r76A1 GLN 294 H 0.36 0.18 0.15 -0.55 8.47 8.62 1r76A1 GLN 294 HA 0.27 -0.09 0.32 -0.75 4.36 4.11 1r76A1 GLN 294 HB2 0.26 0.12 0.10 -0.04 2.15 2.59 1r76A1 GLN 294 HB3 0.20 -0.07 0.04 -0.04 2.02 2.15 1r76A1 GLN 294 HG2 0.17 -0.12 0.09 -0.04 2.40 2.50 1r76A1 GLN 294 HG3 0.41 0.06 0.13 -0.04 2.39 2.94 1r76A1 GLN 294 HE21 0.22 -0.00 -0.01 -0.04 6.97 7.14 1r76A1 GLN 294 HE22 0.18 0.02 -0.02 -0.04 7.69 7.84 1r76A1 GLN 295 H 0.20 0.23 -0.13 -0.55 8.47 8.22 1r76A1 GLN 295 HA 0.21 0.30 0.95 -0.75 4.36 5.07 1r76A1 GLN 295 HB2 0.10 0.01 -0.23 -0.04 2.15 1.99 1r76A1 GLN 295 HB3 0.15 0.04 -0.08 -0.04 2.02 2.09 1r76A1 GLN 295 HG2 0.17 0.05 -0.15 -0.04 2.40 2.42 1r76A1 GLN 295 HG3 0.16 -0.02 -0.49 -0.04 2.39 2.00 1r76A1 GLN 295 HE21 -0.04 -0.01 -0.26 -0.04 6.97 6.62 1r76A1 GLN 295 HE22 0.02 0.14 -0.46 -0.04 7.69 7.35 1r76A1 HIS 296 H 0.21 0.46 0.20 -0.55 8.41 8.74 1r76A1 HIS 296 HA 0.07 0.17 0.78 -0.75 4.63 4.89 1r76A1 HIS 296 HB2 0.09 -0.06 -0.05 -0.04 3.26 3.21 1r76A1 HIS 296 HB3 0.08 0.03 -0.21 -0.04 3.20 3.06 1r76A1 HIS 296 HD2 0.32 -0.21 -0.65 -0.04 6.97 6.39 1r76A1 HIS 296 HE1 0.07 0.12 0.11 -0.04 7.75 8.00 1r76A1 ASP 297 H 0.05 0.50 0.08 -0.55 8.40 8.48 1r76A1 ASP 297 HA 0.01 0.08 0.56 -0.75 4.63 4.53 1r76A1 ASP 297 HB2 -0.03 0.17 0.14 -0.04 2.71 2.95 1r76A1 ASP 297 HB3 -0.04 -0.20 0.22 -0.04 2.70 2.63 1r76A1 ALA 298 H -0.10 0.22 0.21 -0.55 8.40 8.19 1r76A1 ALA 298 HA -0.05 0.14 0.38 -0.75 4.34 4.05 1r76A1 ALA 298 HB3 -0.52 0.04 0.11 -0.04 1.41 0.99 1r76A1 LEU 299 H -0.24 -0.17 -0.33 -0.55 8.37 7.07 1r76A1 LEU 299 HA -0.42 0.30 0.91 -0.75 4.35 4.37 1r76A1 LEU 299 HB2 -0.28 -0.07 0.02 -0.04 1.64 1.26 1r76A1 LEU 299 HB3 -0.36 0.09 -0.01 -0.04 1.64 1.32 1r76A1 LEU 299 HG -0.67 -0.14 -0.22 -0.04 1.64 0.57 1r76A1 LEU 299 HD13 -0.34 0.02 -0.13 -0.04 0.93 0.44 1r76A1 LEU 299 HD23 -1.33 0.05 -0.12 -0.04 0.89 -0.54 1r76A1 THR 300 H -0.12 -0.16 0.01 -0.55 8.28 7.46 1r76A1 THR 300 HA -0.08 0.19 0.56 -0.75 4.39 4.31 1r76A1 THR 300 HB -0.06 -0.12 0.17 -0.04 4.32 4.27 1r76A1 THR 300 HG23 -0.04 -0.25 -0.06 -0.04 1.22 0.83 1r76A1 LEU 301 H -0.01 0.20 -0.10 -0.55 8.37 7.91 1r76A1 LEU 301 HA 0.13 0.08 0.25 -0.75 4.35 4.06 1r76A1 LEU 301 HB2 0.03 0.27 0.10 -0.04 1.64 2.00 1r76A1 LEU 301 HB3 0.09 0.09 0.13 -0.04 1.64 1.90 1r76A1 LEU 301 HG -0.01 -0.00 -0.48 -0.04 1.64 1.11 1r76A1 LEU 301 HD13 0.01 0.04 -0.07 -0.04 0.93 0.86 1r76A1 LEU 301 HD23 0.05 0.01 -0.11 -0.04 0.89 0.81 1r76A1 ARG 302 H 0.00 -0.13 -0.81 -0.55 8.46 6.97 1r76A1 ARG 302 HA -0.01 0.26 0.60 -0.75 4.34 4.43 1r76A1 ARG 302 HB2 -0.06 -0.15 -0.02 -0.04 1.90 1.64 1r76A1 ARG 302 HB3 -0.08 0.06 0.05 -0.04 1.80 1.79 1r76A1 ARG 302 HG2 -0.03 0.09 -0.02 -0.04 1.67 1.68 1r76A1 ARG 302 HG3 -0.03 0.07 -0.00 -0.04 1.67 1.67 1r76A1 ARG 302 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.14 1r76A1 ARG 302 HD3 -0.05 -0.06 0.00 -0.04 3.22 3.08 1r76A1 PRO 303 HA -0.64 0.27 0.63 -0.51 4.44 4.20 1r76A1 PRO 303 HB2 -0.15 -0.10 -0.03 -0.04 2.28 1.95 1r76A1 PRO 303 HB3 -0.17 -0.01 0.04 -0.04 2.02 1.83 1r76A1 PRO 303 HG2 -0.16 -0.10 -0.04 -0.04 2.03 1.70 1r76A1 PRO 303 HG3 -0.45 0.33 0.08 -0.04 2.03 1.95 1r76A1 PRO 303 HD2 -0.15 0.01 0.17 -0.04 3.68 3.67 1r76A1 PRO 303 HD3 -0.15 0.28 0.23 -0.04 3.65 3.97 1r76A1 THR 304 H -0.09 0.50 0.20 -0.55 8.28 8.34 1r76A1 THR 304 HA -0.07 0.19 0.86 -0.75 4.39 4.61 1r76A1 THR 304 HB -0.02 -0.03 -0.05 -0.04 4.32 4.17 1r76A1 THR 304 HG23 0.03 0.06 -0.38 -0.04 1.22 0.89 1r76A1 SER 305 H -0.05 0.08 0.07 -0.55 8.46 8.02 1r76A1 SER 305 HA -0.13 0.21 0.56 -0.75 4.49 4.38 1r76A1 SER 305 HB2 -0.15 0.17 0.09 -0.04 3.95 4.02 1r76A1 SER 305 HB3 -0.10 -0.21 0.08 -0.04 3.93 3.65 1r76A1 ALA 306 H -0.26 0.71 0.11 -0.55 8.40 8.41 1r76A1 ALA 306 HA -0.55 0.08 0.80 -0.75 4.34 3.92 1r76A1 ALA 306 HB3 -0.46 -0.00 0.07 -0.04 1.41 0.97 1r76A1 ARG 307 H -0.64 0.09 0.12 -0.55 8.46 7.48 1r76A1 ARG 307 HA -0.38 0.17 0.60 -0.75 4.34 3.98 1r76A1 ARG 307 HB2 -0.97 0.02 0.06 -0.04 1.90 0.96 1r76A1 ARG 307 HB3 -0.66 -0.06 0.09 -0.04 1.80 1.13 1r76A1 ARG 307 HG2 -0.14 0.05 0.03 -0.04 1.67 1.57 1r76A1 ARG 307 HG3 -0.46 -0.03 -0.03 -0.04 1.67 1.11 1r76A1 ARG 307 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 1r76A1 ARG 307 HD3 0.07 0.05 -0.01 -0.04 3.22 3.29 1r76A1 ASN 308 H -0.16 0.16 0.12 -0.55 8.53 8.10 1r76A1 ASN 308 HA -0.08 0.15 0.25 -0.75 4.76 4.32 1r76A1 ASN 308 HB2 0.08 -0.06 0.10 -0.04 2.88 2.96 1r76A1 ASN 308 HB3 0.04 -0.07 -0.05 -0.04 2.79 2.68 1r76A1 ASN 308 HD21 0.03 0.01 0.06 -0.04 7.03 7.10 1r76A1 ASN 308 HD22 0.06 0.03 0.10 -0.04 7.74 7.90 1r76A1 PHE 309 H -0.47 -0.01 -0.48 -0.55 8.34 6.83 1r76A1 PHE 309 HA 0.03 0.23 0.61 -0.75 4.62 4.73 1r76A1 PHE 309 HB2 0.25 0.08 -0.17 -0.04 3.15 3.28 1r76A1 PHE 309 HB3 0.06 -0.15 -0.49 -0.04 3.06 2.44 1r76A1 PHE 309 HD2 -0.21 -0.00 -0.15 -0.04 7.28 6.87 1r76A1 PHE 309 HE2 -0.51 0.02 -0.05 -0.04 7.38 6.80 1r76A1 PHE 309 HZ -0.10 0.02 -0.03 -0.04 7.32 7.17 1r76A1 GLU 310 H -0.32 0.70 -0.55 -0.55 8.60 7.88 1r76A1 GLU 310 HA -0.23 0.25 0.78 -0.75 4.29 4.34 1r76A1 GLU 310 HB2 -0.40 -0.25 0.20 -0.04 2.09 1.60 1r76A1 GLU 310 HB3 -0.24 0.07 0.03 -0.04 1.99 1.80 1r76A1 GLU 310 HG2 -0.17 0.19 -0.25 -0.04 2.34 2.08 1r76A1 GLU 310 HG3 -1.13 -0.17 -0.31 -0.04 2.34 0.69 1r76A1 PRO 311 HA -0.15 0.05 0.46 -0.51 4.44 4.29 1r76A1 PRO 311 HB2 -0.11 0.13 -0.16 -0.04 2.28 2.10 1r76A1 PRO 311 HB3 -0.10 -0.01 -0.13 -0.04 2.02 1.74 1r76A1 PRO 311 HG2 -0.22 0.06 -0.25 -0.04 2.03 1.57 1r76A1 PRO 311 HG3 -0.08 0.07 -0.23 -0.04 2.03 1.75 1r76A1 PRO 311 HD2 -0.32 0.10 -0.02 -0.04 3.68 3.41 1r76A1 PRO 311 HD3 -0.05 0.12 -0.41 -0.04 3.65 3.28 1r76A1 ALA 312 H -0.11 0.06 -0.03 -0.55 8.40 7.78 1r76A1 ALA 312 HA -0.10 0.30 0.03 -0.75 4.34 3.82 1r76A1 ALA 312 HB3 -0.08 0.02 -0.17 -0.04 1.41 1.13 1r76A1 ALA 313 H -0.03 0.18 0.16 -0.55 8.40 8.16 1r76A1 ALA 313 HA 0.01 -0.00 0.44 -0.75 4.34 4.04 1r76A1 ALA 313 HB3 0.01 0.09 -0.20 -0.04 1.41 1.27 1r76A1 LEU 314 H 0.09 0.26 0.10 -0.55 8.37 8.28 1r76A1 LEU 314 HA 0.10 -0.00 0.23 -0.75 4.35 3.93 1r76A1 LEU 314 HB2 0.08 0.19 0.04 -0.04 1.64 1.91 1r76A1 LEU 314 HB3 0.23 -0.03 -0.12 -0.04 1.64 1.67 1r76A1 LEU 314 HG -0.55 -0.19 -0.16 -0.04 1.64 0.70 1r76A1 LEU 314 HD13 -0.22 0.04 -0.14 -0.04 0.93 0.58 1r76A1 LEU 314 HD23 -1.44 0.05 -0.03 -0.04 0.89 -0.58 1r76A1 SER 315 H 0.30 -0.23 0.33 -0.55 8.46 8.31 1r76A1 SER 315 HA 0.22 0.52 1.21 -0.75 4.49 5.70 1r76A1 SER 315 HB2 0.29 0.06 0.17 -0.04 3.95 4.43 1r76A1 SER 315 HB3 0.22 -0.15 0.20 -0.04 3.93 4.17 1r76A1 SER 316 H 0.18 0.69 0.22 -0.55 8.46 9.00 1r76A1 SER 316 HA 0.10 0.11 0.42 -0.75 4.49 4.37 1r76A1 SER 316 HB2 -0.18 0.02 -0.05 -0.04 3.95 3.71 1r76A1 SER 316 HB3 0.32 0.20 0.01 -0.04 3.93 4.42 1r76A1 THR 317 H -0.07 0.23 0.03 -0.55 8.28 7.92 1r76A1 THR 317 HA -0.13 0.10 0.34 -0.75 4.39 3.94 1r76A1 THR 317 HB -0.09 0.02 -0.07 -0.04 4.32 4.14 1r76A1 THR 317 HG23 -0.08 0.02 -0.01 -0.04 1.22 1.11 1r76A1 GLU 318 H -0.00 0.10 -0.23 -0.55 8.60 7.92 1r76A1 GLU 318 HA -0.05 0.10 0.45 -0.75 4.29 4.04 1r76A1 GLU 318 HB2 0.12 -0.03 -0.09 -0.04 2.09 2.04 1r76A1 GLU 318 HB3 0.06 0.11 -0.11 -0.04 1.99 2.01 1r76A1 GLU 318 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1r76A1 GLU 318 HG3 0.12 -0.00 -0.05 -0.04 2.34 2.37 1r76A1 SER 319 H 0.10 0.33 -0.41 -0.55 8.46 7.93 1r76A1 SER 319 HA 0.15 0.09 0.54 -0.75 4.49 4.52 1r76A1 SER 319 HB2 0.30 0.23 0.27 -0.04 3.95 4.71 1r76A1 SER 319 HB3 0.53 0.07 0.03 -0.04 3.93 4.53 1r76A1 ALA 320 H -0.06 0.49 -0.02 -0.55 8.40 8.26 1r76A1 ALA 320 HA -0.10 0.09 0.38 -0.75 4.34 3.94 1r76A1 ALA 320 HB3 -0.21 0.03 0.08 -0.04 1.41 1.27 1r76A1 ARG 321 H -0.11 0.26 -0.42 -0.55 8.46 7.63 1r76A1 ARG 321 HA -0.09 0.08 0.42 -0.75 4.34 3.99 1r76A1 ARG 321 HB2 -0.15 0.08 0.09 -0.04 1.90 1.88 1r76A1 ARG 321 HB3 -0.13 -0.01 -0.00 -0.04 1.80 1.61 1r76A1 ARG 321 HG2 -0.08 -0.00 -0.03 -0.04 1.67 1.51 1r76A1 ARG 321 HG3 -0.09 0.33 0.09 -0.04 1.67 1.96 1r76A1 ARG 321 HD2 -0.09 -0.10 -0.04 -0.04 3.22 2.96 1r76A1 ARG 321 HD3 -0.11 0.00 -0.05 -0.04 3.22 3.02 1r76A1 ILE 322 H -0.29 0.38 -0.16 -0.55 8.25 7.63 1r76A1 ILE 322 HA -0.32 0.01 0.36 -0.75 4.18 3.48 1r76A1 ILE 322 HB -1.07 0.08 0.13 -0.04 1.89 1.00 1r76A1 ILE 322 HG12 -0.71 -0.07 0.02 -0.04 1.49 0.69 1r76A1 ILE 322 HG13 -0.53 0.23 0.16 -0.04 1.21 1.03 1r76A1 ILE 322 HG23 -1.32 0.01 -0.08 -0.04 0.93 -0.50 1r76A1 ILE 322 HD13 -1.63 -0.03 -0.06 -0.04 0.88 -0.88 1r76A1 LEU 323 H -0.21 0.44 -0.39 -0.55 8.37 7.66 1r76A1 LEU 323 HA -0.17 0.06 0.44 -0.75 4.35 3.93 1r76A1 LEU 323 HB2 -0.08 0.06 0.12 -0.04 1.64 1.69 1r76A1 LEU 323 HB3 -0.10 0.00 -0.03 -0.04 1.64 1.48 1r76A1 LEU 323 HG 0.08 0.26 -0.02 -0.04 1.64 1.92 1r76A1 LEU 323 HD13 0.07 -0.03 -0.27 -0.04 0.93 0.66 1r76A1 LEU 323 HD23 0.22 -0.00 -0.05 -0.04 0.89 1.02 1r76A1 LEU 324 H -0.09 0.54 -0.05 -0.55 8.37 8.23 1r76A1 LEU 324 HA -0.07 0.03 0.33 -0.75 4.35 3.89 1r76A1 LEU 324 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 1r76A1 LEU 324 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1r76A1 LEU 324 HG -0.06 0.15 0.05 -0.04 1.64 1.73 1r76A1 LEU 324 HD13 -0.04 -0.05 -0.13 -0.04 0.93 0.67 1r76A1 LEU 324 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.72 1r76A1 PHE 325 H 0.03 0.32 -0.57 -0.55 8.34 7.57 1r76A1 PHE 325 HA -0.06 0.04 0.39 -0.75 4.62 4.23 1r76A1 PHE 325 HB2 -0.11 -0.05 0.03 -0.04 3.15 2.98 1r76A1 PHE 325 HB3 -0.18 0.17 0.10 -0.04 3.06 3.11 1r76A1 PHE 325 HD2 -0.08 0.02 -0.07 -0.04 7.28 7.10 1r76A1 PHE 325 HE2 -0.01 -0.00 -0.14 -0.04 7.38 7.18 1r76A1 PHE 325 HZ 0.01 0.04 -0.12 -0.04 7.32 7.20 1r76A1 LEU 326 H -0.09 0.43 -0.07 -0.55 8.37 8.10 1r76A1 LEU 326 HA -0.30 0.02 0.48 -0.75 4.35 3.79 1r76A1 LEU 326 HB2 -0.18 0.07 0.15 -0.04 1.64 1.64 1r76A1 LEU 326 HB3 -0.12 -0.04 0.03 -0.04 1.64 1.47 1r76A1 LEU 326 HG -0.09 0.25 0.09 -0.04 1.64 1.86 1r76A1 LEU 326 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.82 1r76A1 LEU 326 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1r76A1 MET 327 H -0.24 0.57 -0.20 -0.55 8.47 8.05 1r76A1 MET 327 HA -0.50 0.06 0.35 -0.75 4.52 3.67 1r76A1 MET 327 HB2 -0.18 0.07 -0.00 -0.04 2.15 2.00 1r76A1 MET 327 HB3 -0.18 -0.02 -0.00 -0.04 2.03 1.79 1r76A1 MET 327 HG2 -1.54 -0.02 -0.06 -0.04 2.63 0.96 1r76A1 MET 327 HG3 -0.47 0.12 -0.04 -0.04 2.56 2.13 1r76A1 MET 327 HE3 -0.08 0.01 -0.20 -0.04 2.10 1.78 1r76A1 GLU 328 H -0.17 0.22 -0.90 -0.55 8.60 7.20 1r76A1 GLU 328 HA 0.01 0.03 0.45 -0.75 4.29 4.03 1r76A1 GLU 328 HB2 -0.14 0.12 0.12 -0.04 2.09 2.15 1r76A1 GLU 328 HB3 -0.23 0.01 -0.05 -0.04 1.99 1.68 1r76A1 GLU 328 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1r76A1 GLU 328 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1r76A1 ILE 329 H -0.12 0.38 -0.27 -0.55 8.25 7.70 1r76A1 ILE 329 HA -0.08 -0.05 0.38 -0.75 4.18 3.68 1r76A1 ILE 329 HB 0.01 0.12 0.07 -0.04 1.89 2.05 1r76A1 ILE 329 HG12 -0.21 -0.04 0.00 -0.04 1.49 1.21 1r76A1 ILE 329 HG13 -0.33 0.09 0.13 -0.04 1.21 1.06 1r76A1 ILE 329 HG23 0.01 -0.04 -0.31 -0.04 0.93 0.54 1r76A1 ILE 329 HD13 -0.10 -0.03 0.03 -0.04 0.88 0.74 1r76A1 GLU 330 H -0.01 0.08 0.12 -0.55 8.60 8.25 1r76A1 GLU 330 HA 0.03 0.11 0.55 -0.75 4.29 4.23 1r76A1 GLU 330 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1r76A1 GLU 330 HB3 0.00 -0.03 0.14 -0.04 1.99 2.05 1r76A1 GLU 330 HG2 0.00 0.03 -0.20 -0.04 2.34 2.13 1r76A1 GLU 330 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1r76A1 ALA 331 H 0.02 0.18 0.14 -0.55 8.40 8.20 1r76A1 ALA 331 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1r76A1 ALA 331 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1r76A1 PRO 332 HA 0.08 0.00 0.32 -0.51 4.44 4.34 1r76A1 PRO 332 HB2 0.25 -0.03 -0.11 -0.04 2.28 2.35 1r76A1 PRO 332 HB3 0.21 -0.02 -0.06 -0.04 2.02 2.10 1r76A1 PRO 332 HG2 0.51 0.05 -0.01 -0.04 2.03 2.54 1r76A1 PRO 332 HG3 0.25 0.25 -0.10 -0.04 2.03 2.39 1r76A1 PRO 332 HD2 0.06 0.08 0.14 -0.04 3.68 3.92 1r76A1 PRO 332 HD3 0.07 0.03 0.15 -0.04 3.65 3.87 1r76A1 SER 333 H 0.07 0.07 0.16 -0.55 8.46 8.20 1r76A1 SER 333 HA 0.05 0.19 0.56 -0.75 4.49 4.53 1r76A1 SER 333 HB2 0.04 -0.04 0.17 -0.04 3.95 4.07 1r76A1 SER 333 HB3 0.03 0.16 0.14 -0.04 3.93 4.22 1r76A1 ASP 334 H 0.05 0.20 0.16 -0.55 8.40 8.26 1r76A1 ASP 334 HA 0.09 0.15 0.38 -0.75 4.63 4.50 1r76A1 ASP 334 HB2 0.04 -0.02 0.15 -0.04 2.71 2.83 1r76A1 ASP 334 HB3 0.06 0.03 -0.00 -0.04 2.70 2.74 1r76A1 ALA 335 H 0.06 0.08 -0.20 -0.55 8.40 7.79 1r76A1 ALA 335 HA 0.07 0.09 0.37 -0.75 4.34 4.12 1r76A1 ALA 335 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1r76A1 VAL 336 H 0.09 0.09 -0.30 -0.55 8.24 7.57 1r76A1 VAL 336 HA 0.10 0.09 0.44 -0.75 4.13 4.00 1r76A1 VAL 336 HB 0.11 0.04 0.07 -0.04 2.12 2.30 1r76A1 VAL 336 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1r76A1 VAL 336 HG23 0.07 -0.00 0.01 -0.04 0.95 1.00 1r76A1 LYS 337 H 0.14 0.38 -0.30 -0.55 8.42 8.09 1r76A1 LYS 337 HA 0.37 0.07 0.40 -0.75 4.32 4.41 1r76A1 LYS 337 HB2 0.16 0.03 0.17 -0.04 1.87 2.18 1r76A1 LYS 337 HB3 0.26 -0.04 -0.02 -0.04 1.79 1.95 1r76A1 LYS 337 HG2 0.37 0.02 -0.09 -0.04 1.46 1.72 1r76A1 LYS 337 HG3 0.18 0.20 -0.37 -0.04 1.46 1.43 1r76A1 LYS 337 HD2 0.09 -0.12 -0.11 -0.04 1.69 1.51 1r76A1 LYS 337 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.66 1r76A1 LYS 337 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 1r76A1 LYS 337 HE3 0.05 0.20 -0.10 -0.04 2.99 3.11 1r76A1 GLN 338 H 0.11 0.60 -0.12 -0.55 8.47 8.51 1r76A1 GLN 338 HA 0.09 0.02 0.45 -0.75 4.36 4.16 1r76A1 GLN 338 HB2 0.06 0.12 0.13 -0.04 2.15 2.42 1r76A1 GLN 338 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 1r76A1 GLN 338 HG2 0.07 -0.05 0.01 -0.04 2.40 2.38 1r76A1 GLN 338 HG3 0.07 0.27 0.03 -0.04 2.39 2.72 1r76A1 GLN 338 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1r76A1 GLN 338 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1r76A1 ALA 339 H 0.08 0.45 -0.12 -0.55 8.40 8.27 1r76A1 ALA 339 HA 0.03 -0.00 0.36 -0.75 4.34 3.98 1r76A1 ALA 339 HB3 0.19 0.05 0.11 -0.04 1.41 1.72 1r76A1 ILE 340 H 0.01 0.51 -0.28 -0.55 8.25 7.93 1r76A1 ILE 340 HA -0.07 -0.02 0.34 -0.75 4.18 3.68 1r76A1 ILE 340 HB -0.38 0.08 0.09 -0.04 1.89 1.64 1r76A1 ILE 340 HG12 -0.27 -0.10 -0.03 -0.04 1.49 1.04 1r76A1 ILE 340 HG13 -0.13 0.38 0.09 -0.04 1.21 1.50 1r76A1 ILE 340 HG23 -0.83 -0.01 -0.16 -0.04 0.93 -0.11 1r76A1 ILE 340 HD13 -0.68 0.00 -0.25 -0.04 0.88 -0.09 1r76A1 ARG 341 H 0.05 0.52 -0.09 -0.55 8.46 8.39 1r76A1 ARG 341 HA -0.16 -0.02 0.35 -0.75 4.34 3.77 1r76A1 ARG 341 HB2 0.10 0.07 0.18 -0.04 1.90 2.20 1r76A1 ARG 341 HB3 0.10 -0.08 0.03 -0.04 1.80 1.81 1r76A1 ARG 341 HG2 0.45 -0.07 0.04 -0.04 1.67 2.05 1r76A1 ARG 341 HG3 0.40 0.07 0.12 -0.04 1.67 2.22 1r76A1 ARG 341 HD2 0.21 0.07 -0.15 -0.04 3.22 3.30 1r76A1 ARG 341 HD3 0.19 -0.08 -0.02 -0.04 3.22 3.26 1r76A1 GLY 342 H -0.00 0.78 -0.18 -0.55 8.43 8.49 1r76A1 GLY 342 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 1r76A1 GLY 342 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 1r76A1 GLY 343 H -0.02 0.61 0.02 -0.55 8.43 8.50 1r76A1 GLY 343 HA2 0.17 -0.07 0.13 -0.51 4.01 3.73 1r76A1 GLY 343 HA3 0.21 0.07 0.23 -0.51 4.01 4.02 1r76A1 VAL 344 H -0.09 0.69 -0.30 -0.55 8.24 8.00 1r76A1 VAL 344 HA -0.10 -0.06 0.30 -0.75 4.13 3.52 1r76A1 VAL 344 HB -0.64 0.13 0.05 -0.04 2.12 1.62 1r76A1 VAL 344 HG13 -0.55 -0.04 -0.12 -0.04 0.97 0.23 1r76A1 VAL 344 HG23 -0.34 0.07 -0.01 -0.04 0.95 0.63 1r76A1 ALA 345 H -0.06 0.59 -0.20 -0.55 8.40 8.18 1r76A1 ALA 345 HA -0.03 -0.00 0.46 -0.75 4.34 4.01 1r76A1 ALA 345 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 1r76A1 TRP 346 H 0.26 0.58 0.06 -0.55 7.97 8.32 1r76A1 TRP 346 HA -0.04 -0.01 0.44 -0.75 4.62 4.25 1r76A1 TRP 346 HB2 -0.08 -0.02 0.13 -0.04 3.23 3.22 1r76A1 TRP 346 HB3 -0.09 0.20 0.16 -0.04 3.23 3.45 1r76A1 TRP 346 HD1 -0.08 0.41 0.07 -0.04 7.22 7.58 1r76A1 TRP 346 HE1 -0.02 -0.07 -0.05 -0.04 10.20 10.02 1r76A1 TRP 346 HE3 -0.11 0.07 -0.03 -0.04 7.59 7.48 1r76A1 TRP 346 HZ2 0.02 -0.08 -0.25 -0.04 7.44 7.10 1r76A1 TRP 346 HZ3 -0.12 0.05 -0.12 -0.04 7.13 6.90 1r76A1 TRP 346 HH2 0.10 -0.02 -0.23 -0.04 7.19 7.01 1r76A1 LEU 347 H -0.12 0.50 -0.52 -0.55 8.37 7.68 1r76A1 LEU 347 HA -0.84 -0.04 0.37 -0.75 4.35 3.08 1r76A1 LEU 347 HB2 -0.15 0.23 0.10 -0.04 1.64 1.78 1r76A1 LEU 347 HB3 -0.20 -0.07 -0.04 -0.04 1.64 1.29 1r76A1 LEU 347 HG -0.19 0.01 -0.03 -0.04 1.64 1.39 1r76A1 LEU 347 HD13 -0.19 -0.03 -0.12 -0.04 0.93 0.55 1r76A1 LEU 347 HD23 -0.83 -0.02 0.03 -0.04 0.89 0.03 1r76A1 ASN 348 H -0.05 0.57 -0.55 -0.55 8.53 7.95 1r76A1 ASN 348 HA 0.08 0.11 0.78 -0.75 4.76 4.98 1r76A1 ASN 348 HB2 0.01 0.15 0.18 -0.04 2.88 3.18 1r76A1 ASN 348 HB3 0.02 -0.10 -0.02 -0.04 2.79 2.66 1r76A1 ASN 348 HD21 0.10 -0.08 -0.04 -0.04 7.03 6.97 1r76A1 ASN 348 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.71 1r76A1 THR 349 H -0.03 0.37 0.14 -0.55 8.28 8.21 1r76A1 THR 349 HA -0.01 -0.00 0.43 -0.75 4.39 4.06 1r76A1 THR 349 HB 0.03 -0.05 0.09 -0.04 4.32 4.36 1r76A1 THR 349 HG23 0.05 0.03 -0.07 -0.04 1.22 1.20 1r76A1 SER 350 H -0.20 0.41 -0.44 -0.55 8.46 7.68 1r76A1 SER 350 HA -0.13 0.12 0.89 -0.75 4.49 4.62 1r76A1 SER 350 HB2 -0.65 -0.08 -0.01 -0.04 3.95 3.17 1r76A1 SER 350 HB3 -0.29 -0.01 -0.07 -0.04 3.93 3.52 1r76A1 VAL 351 H -0.17 0.14 -0.02 -0.55 8.24 7.65 1r76A1 VAL 351 HA -0.99 0.29 0.87 -0.75 4.13 3.55 1r76A1 VAL 351 HB -0.27 -0.05 0.03 -0.04 2.12 1.79 1r76A1 VAL 351 HG13 -0.85 -0.15 0.23 -0.04 0.97 0.16 1r76A1 VAL 351 HG23 -0.16 0.11 -0.20 -0.04 0.95 0.65 1r76A1 ILE 352 H -0.41 0.27 0.22 -0.55 8.25 7.79 1r76A1 ILE 352 HA -0.09 0.09 0.72 -0.75 4.18 4.15 1r76A1 ILE 352 HB -0.18 -0.10 -0.01 -0.04 1.89 1.56 1r76A1 ILE 352 HG12 -0.11 0.12 -0.83 -0.04 1.49 0.63 1r76A1 ILE 352 HG13 0.10 -0.12 -0.30 -0.04 1.21 0.84 1r76A1 ILE 352 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 1r76A1 ILE 352 HD13 0.10 0.02 0.07 -0.04 0.88 1.02 1r76A1 ARG 353 H -0.06 0.00 0.08 -0.55 8.46 7.93 1r76A1 ARG 353 HA -0.07 0.11 0.41 -0.75 4.34 4.04 1r76A1 ARG 353 HB2 -0.03 -0.21 0.22 -0.04 1.90 1.83 1r76A1 ARG 353 HB3 -0.03 0.06 0.07 -0.04 1.80 1.86 1r76A1 ARG 353 HG2 -0.02 0.03 0.05 -0.04 1.67 1.68 1r76A1 ARG 353 HG3 -0.04 0.03 0.05 -0.04 1.67 1.67 1r76A1 ARG 353 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.22 1r76A1 ARG 353 HD3 -0.01 0.05 0.05 -0.04 3.22 3.27 1r76A1 ASP 354 H -0.04 0.02 -0.01 -0.55 8.40 7.83 1r76A1 ASP 354 HA -0.05 0.71 0.53 -0.75 4.63 5.07 1r76A1 ASP 354 HB2 -0.03 -0.07 -0.02 -0.04 2.71 2.55 1r76A1 ASP 354 HB3 -0.03 -0.05 -0.07 -0.04 2.70 2.51 1r76A1 GLN 370 HA -0.01 -0.04 0.17 -0.75 4.36 3.73 1r76A1 GLN 370 HB2 -0.05 0.00 0.05 -0.04 2.15 2.11 1r76A1 GLN 370 HB3 -0.12 -0.01 -0.02 -0.04 2.02 1.82 1r76A1 GLN 370 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 1r76A1 GLN 370 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 1r76A1 GLN 370 HE21 0.08 0.03 0.03 -0.04 6.97 7.07 1r76A1 GLN 370 HE22 0.11 -0.05 0.01 -0.04 7.69 7.72 1r76A1 GLY 371 H -0.02 0.21 0.01 -0.55 8.43 8.09 1r76A1 GLY 371 HA2 -0.05 -0.23 0.51 -0.51 4.01 3.73 1r76A1 GLY 371 HA3 -0.04 0.26 1.35 -0.51 4.01 5.06 1r76A1 ALA 372 H -0.02 0.12 -0.29 -0.55 8.40 7.67 1r76A1 ALA 372 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1r76A1 ALA 372 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.39 1r76A1 LYS 373 H 0.00 -0.02 -0.18 -0.55 8.42 7.66 1r76A1 LYS 373 HA 0.01 0.16 0.68 -0.75 4.32 4.42 1r76A1 LYS 373 HB2 0.04 -0.04 0.02 -0.04 1.87 1.84 1r76A1 LYS 373 HB3 0.05 0.05 0.06 -0.04 1.79 1.91 1r76A1 LYS 373 HG2 0.02 0.05 -0.03 -0.04 1.46 1.45 1r76A1 LYS 373 HG3 0.02 -0.10 -0.04 -0.04 1.46 1.29 1r76A1 LYS 373 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1r76A1 LYS 373 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 1r76A1 LYS 373 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1r76A1 LYS 373 HE3 0.06 0.04 -0.00 -0.04 2.99 3.04 1r76A1 PRO 374 HA -0.20 0.15 0.44 -0.51 4.44 4.33 1r76A1 PRO 374 HB2 0.16 -0.07 0.10 -0.04 2.28 2.43 1r76A1 PRO 374 HB3 -0.27 0.07 0.15 -0.04 2.02 1.93 1r76A1 PRO 374 HG2 0.08 -0.01 0.13 -0.04 2.03 2.18 1r76A1 PRO 374 HG3 -0.03 0.11 0.17 -0.04 2.03 2.23 1r76A1 PRO 374 HD2 0.07 0.01 0.20 -0.04 3.68 3.92 1r76A1 PRO 374 HD3 0.02 0.16 0.29 -0.04 3.65 4.07 1r76A1 LEU 375 H -0.43 0.17 0.25 -0.55 8.37 7.81 1r76A1 LEU 375 HA 0.11 0.26 0.98 -0.75 4.35 4.95 1r76A1 LEU 375 HB2 -0.08 0.00 -0.06 -0.04 1.64 1.47 1r76A1 LEU 375 HB3 0.10 -0.06 -0.11 -0.04 1.64 1.53 1r76A1 LEU 375 HG 0.01 0.18 -0.21 -0.04 1.64 1.59 1r76A1 LEU 375 HD13 -0.02 -0.04 -0.20 -0.04 0.93 0.63 1r76A1 LEU 375 HD23 0.18 0.00 -0.12 -0.04 0.89 0.91 1r76A1 TRP 376 H 0.33 0.16 0.26 -0.55 7.97 8.18 1r76A1 TRP 376 HA 0.18 0.18 0.59 -0.75 4.62 4.82 1r76A1 TRP 376 HB2 0.03 -0.01 -0.04 -0.04 3.23 3.17 1r76A1 TRP 376 HB3 0.10 -0.02 -0.11 -0.04 3.23 3.16 1r76A1 TRP 376 HD1 -0.35 -0.07 0.09 -0.04 7.22 6.85 1r76A1 TRP 376 HE1 -0.36 0.65 0.31 -0.04 10.20 10.76 1r76A1 TRP 376 HE3 0.01 0.05 -0.24 -0.04 7.59 7.36 1r76A1 TRP 376 HZ2 -0.11 0.15 -0.03 -0.04 7.44 7.41 1r76A1 TRP 376 HZ3 -0.01 0.02 -0.11 -0.04 7.13 6.99 1r76A1 TRP 376 HH2 -0.03 -0.04 -0.06 -0.04 7.19 7.02 1r76A1 SER 377 H 0.29 0.23 0.06 -0.55 8.46 8.49 1r76A1 SER 377 HA -0.46 0.10 0.74 -0.75 4.49 4.12 1r76A1 SER 377 HB2 -0.55 -0.02 0.14 -0.04 3.95 3.48 1r76A1 SER 377 HB3 -1.54 0.02 0.07 -0.04 3.93 2.45 1r76A1 ARG 378 H -0.17 1.22 0.39 -0.55 8.46 9.36 1r76A1 ARG 378 HA -0.20 -0.17 0.33 -0.75 4.34 3.55 1r76A1 ARG 378 HB2 -0.24 0.05 0.07 -0.04 1.90 1.74 1r76A1 ARG 378 HB3 -0.14 0.04 0.28 -0.04 1.80 1.94 1r76A1 ARG 378 HG2 -0.64 0.05 0.05 -0.04 1.67 1.09 1r76A1 ARG 378 HG3 -1.73 -0.03 -0.17 -0.04 1.67 -0.30 1r76A1 ARG 378 HD2 -0.39 -0.19 0.10 -0.04 3.22 2.71 1r76A1 ARG 378 HD3 -0.40 0.14 0.07 -0.04 3.22 2.99 1r76A1 PHE 379 H -0.13 0.19 -0.10 -0.55 8.34 7.75 1r76A1 PHE 379 HA 0.13 0.27 1.11 -0.75 4.62 5.37 1r76A1 PHE 379 HB2 0.01 0.15 0.05 -0.04 3.15 3.32 1r76A1 PHE 379 HB3 0.05 0.05 -0.10 -0.04 3.06 3.02 1r76A1 PHE 379 HD2 0.22 0.14 -0.07 -0.04 7.28 7.53 1r76A1 PHE 379 HE2 0.09 -0.10 0.01 -0.04 7.38 7.33 1r76A1 PHE 379 HZ 0.07 -0.09 -0.02 -0.04 7.32 7.24 1r76A1 TYR 380 H 0.45 0.56 0.14 -0.55 8.29 8.90 1r76A1 TYR 380 HA 0.12 0.22 0.77 -0.75 4.56 4.91 1r76A1 TYR 380 HB2 0.58 -0.10 -0.09 -0.04 3.06 3.41 1r76A1 TYR 380 HB3 0.35 0.06 -0.19 -0.04 2.98 3.17 1r76A1 TYR 380 HD2 0.19 -0.05 -0.35 -0.04 7.15 6.90 1r76A1 TYR 380 HE2 0.07 0.05 -0.06 -0.04 6.85 6.86 1r76A1 SER 381 H 0.16 0.70 0.18 -0.55 8.46 8.96 1r76A1 SER 381 HA 0.07 -0.03 0.37 -0.75 4.49 4.15 1r76A1 SER 381 HB2 0.06 0.02 0.07 -0.04 3.95 4.06 1r76A1 SER 381 HB3 0.11 0.05 0.10 -0.04 3.93 4.15 1r76A1 LEU 382 H 0.03 0.15 0.19 -0.55 8.37 8.19 1r76A1 LEU 382 HA -0.01 0.01 0.38 -0.75 4.35 3.97 1r76A1 LEU 382 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1r76A1 LEU 382 HB3 -0.05 0.02 0.01 -0.04 1.64 1.59 1r76A1 LEU 382 HG -0.01 0.06 0.11 -0.04 1.64 1.75 1r76A1 LEU 382 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 1r76A1 LEU 382 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1r76A1 ASP 383 H 0.02 -0.02 -0.19 -0.55 8.40 7.66 1r76A1 ASP 383 HA 0.01 0.07 0.57 -0.75 4.63 4.52 1r76A1 ASP 383 HB2 -0.00 -0.08 -0.02 -0.04 2.71 2.57 1r76A1 ASP 383 HB3 0.01 -0.06 0.08 -0.04 2.70 2.70 1r76A1 GLY 384 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1r76A1 GLY 384 HA3 0.05 0.19 0.88 -0.51 4.01 4.62 1r76A1 ASN 385 H 0.10 0.08 -0.05 -0.55 8.53 8.11 1r76A1 ASN 385 HA 0.25 0.27 0.26 -0.75 4.76 4.78 1r76A1 ASN 385 HB2 0.19 -0.03 0.12 -0.04 2.88 3.12 1r76A1 ASN 385 HB3 0.34 -0.06 -0.02 -0.04 2.79 3.01 1r76A1 ASN 385 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1r76A1 ASN 385 HD22 0.10 -0.04 0.06 -0.04 7.74 7.82 1r76A1 LYS 386 H 0.22 0.10 0.34 -0.55 8.42 8.53 1r76A1 LYS 386 HA 0.23 0.14 0.76 -0.75 4.32 4.70 1r76A1 LYS 386 HB2 0.10 -0.02 0.07 -0.04 1.87 1.98 1r76A1 LYS 386 HB3 0.11 0.03 -0.15 -0.04 1.79 1.74 1r76A1 LYS 386 HG2 0.10 0.11 0.17 -0.04 1.46 1.81 1r76A1 LYS 386 HG3 0.07 -0.00 -0.10 -0.04 1.46 1.39 1r76A1 LYS 386 HD2 0.07 -0.09 -0.00 -0.04 1.69 1.62 1r76A1 LYS 386 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 1r76A1 LYS 386 HE2 0.05 0.21 0.08 -0.04 2.99 3.30 1r76A1 LYS 386 HE3 0.05 -0.12 0.01 -0.04 2.99 2.89 1r76A1 PRO 387 HA -0.58 0.16 0.47 -0.51 4.44 3.98 1r76A1 PRO 387 HB2 0.13 0.01 0.09 -0.04 2.28 2.46 1r76A1 PRO 387 HB3 -0.26 -0.04 0.09 -0.04 2.02 1.77 1r76A1 PRO 387 HG2 0.13 0.02 0.10 -0.04 2.03 2.23 1r76A1 PRO 387 HG3 -0.10 0.01 0.10 -0.04 2.03 2.00 1r76A1 PRO 387 HD2 0.11 0.10 0.22 -0.04 3.68 4.07 1r76A1 PRO 387 HD3 0.19 0.16 0.23 -0.04 3.65 4.20 1r76A1 VAL 388 H -0.52 0.50 0.29 -0.55 8.24 7.95 1r76A1 VAL 388 HA -0.09 0.25 1.01 -0.75 4.13 4.54 1r76A1 VAL 388 HB -0.03 -0.10 -0.20 -0.04 2.12 1.75 1r76A1 VAL 388 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 1r76A1 VAL 388 HG23 0.01 0.07 -0.16 -0.04 0.95 0.83 1r76A1 PHE 389 H 0.14 0.71 0.21 -0.55 8.34 8.85 1r76A1 PHE 389 HA -0.05 0.17 0.82 -0.75 4.62 4.81 1r76A1 PHE 389 HB2 -0.33 -0.04 -0.24 -0.04 3.15 2.50 1r76A1 PHE 389 HB3 -1.21 0.03 0.05 -0.04 3.06 1.88 1r76A1 PHE 389 HD2 -0.22 0.03 -0.26 -0.04 7.28 6.78 1r76A1 PHE 389 HE2 -0.10 0.09 -0.28 -0.04 7.38 7.04 1r76A1 PHE 389 HZ -0.05 0.03 -0.12 -0.04 7.32 7.15 1r76A1 GLY 390 H -0.76 0.24 0.20 -0.55 8.43 7.57 1r76A1 GLY 390 HA2 -0.10 0.25 0.88 -0.51 4.01 4.54 1r76A1 GLY 390 HA3 0.10 0.06 0.31 -0.51 4.01 3.98 1r76A1 ASP 391 H 0.06 0.40 0.28 -0.55 8.40 8.58 1r76A1 ASP 391 HA 0.13 0.16 0.77 -0.75 4.63 4.93 1r76A1 ASP 391 HB2 0.19 0.19 -0.12 -0.04 2.71 2.93 1r76A1 ASP 391 HB3 0.12 -0.08 0.05 -0.04 2.70 2.75 1r76A1 ARG 392 H 0.08 0.18 0.15 -0.55 8.46 8.31 1r76A1 ARG 392 HA 0.23 -0.01 0.29 -0.75 4.34 4.09 1r76A1 ARG 392 HB2 0.06 0.01 0.09 -0.04 1.90 2.03 1r76A1 ARG 392 HB3 0.10 0.06 0.17 -0.04 1.80 2.08 1r76A1 ARG 392 HG2 0.19 -0.02 0.05 -0.04 1.67 1.85 1r76A1 ARG 392 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.69 1r76A1 ARG 392 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1r76A1 ARG 392 HD3 0.06 0.03 0.04 -0.04 3.22 3.31 1r76A1 ASP 393 H 0.07 0.01 -0.93 -0.55 8.40 7.01 1r76A1 ASP 393 HA 0.04 0.26 0.92 -0.75 4.63 5.09 1r76A1 ASP 393 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 1r76A1 ASP 393 HB3 0.04 -0.04 -0.04 -0.04 2.70 2.63 1r76A1 LYS 394 H 0.04 0.21 -0.20 -0.55 8.42 7.91 1r76A1 LYS 394 HA -0.02 0.23 0.40 -0.75 4.32 4.19 1r76A1 LYS 394 HB2 -0.01 0.14 -0.16 -0.04 1.87 1.80 1r76A1 LYS 394 HB3 -0.02 0.09 0.29 -0.04 1.79 2.11 1r76A1 LYS 394 HG2 -0.02 0.07 0.05 -0.04 1.46 1.52 1r76A1 LYS 394 HG3 0.00 -0.09 -0.07 -0.04 1.46 1.25 1r76A1 LYS 394 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 1r76A1 LYS 394 HD3 -0.01 0.04 0.02 -0.04 1.68 1.68 1r76A1 LYS 394 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1r76A1 LYS 394 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1r76A1 THR 395 H -0.03 -0.06 -0.48 -0.55 8.28 7.16 1r76A1 THR 395 HA -0.11 0.20 1.04 -0.75 4.39 4.77 1r76A1 THR 395 HB -0.18 0.12 -0.03 -0.04 4.32 4.20 1r76A1 THR 395 HG23 0.00 0.06 -0.05 -0.04 1.22 1.20 1r76A1 ILE 396 H -0.18 0.92 0.44 -0.55 8.25 8.88 1r76A1 ILE 396 HA -0.20 0.16 0.91 -0.75 4.18 4.30 1r76A1 ILE 396 HB -0.08 -0.25 -0.03 -0.04 1.89 1.49 1r76A1 ILE 396 HG12 -0.08 0.02 -0.26 -0.04 1.49 1.13 1r76A1 ILE 396 HG13 -0.09 -0.09 -0.33 -0.04 1.21 0.66 1r76A1 ILE 396 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.78 1r76A1 ILE 396 HD13 -0.06 -0.01 -0.39 -0.04 0.88 0.38 1r76A1 HIS 397 H -0.10 0.62 0.22 -0.55 8.41 8.60 1r76A1 HIS 397 HA 0.01 0.09 0.89 -0.75 4.63 4.87 1r76A1 HIS 397 HB2 -0.05 -0.12 -0.13 -0.04 3.26 2.92 1r76A1 HIS 397 HB3 -0.04 0.04 0.19 -0.04 3.20 3.34 1r76A1 HIS 397 HD2 -0.11 -0.12 -0.27 -0.04 6.97 6.43 1r76A1 HIS 397 HE1 -0.02 -0.07 -0.08 -0.04 7.75 7.53 1r76A1 ASP 398 H 0.15 0.29 0.00 -0.55 8.40 8.30 1r76A1 ASP 398 HA 0.31 0.26 0.81 -0.75 4.63 5.25 1r76A1 ASP 398 HB2 0.12 0.04 0.20 -0.04 2.71 3.04 1r76A1 ASP 398 HB3 0.11 0.06 -0.02 -0.04 2.70 2.81 1r76A1 ASP 399 H -0.00 0.19 -0.14 -0.55 8.40 7.90 1r76A1 ASP 399 HA -0.33 0.12 0.53 -0.75 4.63 4.20 1r76A1 ASP 399 HB2 -0.16 -0.08 0.03 -0.04 2.71 2.46 1r76A1 ASP 399 HB3 -0.07 0.24 -0.10 -0.04 2.70 2.73 1r76A1 VAL 400 H -0.75 0.23 0.08 -0.55 8.24 7.24 1r76A1 VAL 400 HA -0.77 0.10 0.34 -0.75 4.13 3.05 1r76A1 VAL 400 HB -0.19 0.09 0.04 -0.04 2.12 2.01 1r76A1 VAL 400 HG13 -0.32 0.01 0.03 -0.04 0.97 0.65 1r76A1 VAL 400 HG23 -0.17 0.01 0.03 -0.04 0.95 0.79 1r76A1 MET 401 H -0.24 0.06 -0.26 -0.55 8.47 7.48 1r76A1 MET 401 HA -0.14 0.14 0.46 -0.75 4.52 4.23 1r76A1 MET 401 HB2 -0.13 0.00 -0.00 -0.04 2.15 1.98 1r76A1 MET 401 HB3 -0.10 0.03 0.09 -0.04 2.03 2.01 1r76A1 MET 401 HG2 -0.11 -0.06 0.02 -0.04 2.63 2.43 1r76A1 MET 401 HG3 -0.08 0.03 0.02 -0.04 2.56 2.49 1r76A1 MET 401 HE3 -0.05 0.00 0.02 -0.04 2.10 2.03 1r76A1 GLY 402 H -0.28 0.43 -0.62 -0.55 8.43 7.42 1r76A1 GLY 402 HA2 -0.24 0.13 0.67 -0.51 4.01 4.06 1r76A1 GLY 402 HA3 -0.36 0.03 0.31 -0.51 4.01 3.48 1r76A1 ILE 403 H -0.21 0.31 -0.54 -0.55 8.25 7.26 1r76A1 ILE 403 HA -0.13 0.10 0.83 -0.75 4.18 4.23 1r76A1 ILE 403 HB -0.22 0.19 0.03 -0.04 1.89 1.85 1r76A1 ILE 403 HG12 0.06 0.00 -0.24 -0.04 1.49 1.27 1r76A1 ILE 403 HG13 -0.25 -0.03 -0.50 -0.04 1.21 0.40 1r76A1 ILE 403 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.83 1r76A1 ILE 403 HD13 -0.62 -0.00 -0.02 -0.04 0.88 0.20 1r76A1 SER 404 H -0.02 0.08 0.15 -0.55 8.46 8.12 1r76A1 SER 404 HA -0.03 0.11 0.45 -0.75 4.49 4.27 1r76A1 SER 404 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 1r76A1 SER 404 HB3 -0.00 0.10 0.17 -0.04 3.93 4.16 1r76A1 GLN 405 H -0.02 0.20 0.24 -0.55 8.47 8.35 1r76A1 GLN 405 HA 0.00 0.15 0.39 -0.75 4.36 4.15 1r76A1 GLN 405 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 1r76A1 GLN 405 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1r76A1 GLN 405 HG2 0.01 -0.00 -0.08 -0.04 2.40 2.30 1r76A1 GLN 405 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1r76A1 GLN 405 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1r76A1 GLN 405 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 1r76A1 GLU 406 H 0.00 0.01 -0.35 -0.55 8.60 7.72 1r76A1 GLU 406 HA 0.02 0.10 0.38 -0.75 4.29 4.03 1r76A1 GLU 406 HB2 0.00 -0.02 0.09 -0.04 2.09 2.13 1r76A1 GLU 406 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.91 1r76A1 GLU 406 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1r76A1 GLU 406 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 1r76A1 ARG 407 H 0.02 0.27 -0.22 -0.55 8.46 7.98 1r76A1 ARG 407 HA -0.00 0.00 0.78 -0.75 4.34 4.36 1r76A1 ARG 407 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 1r76A1 ARG 407 HB3 0.13 0.06 0.10 -0.04 1.80 2.05 1r76A1 ARG 407 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.47 1r76A1 ARG 407 HG3 -0.05 -0.26 0.13 -0.04 1.67 1.44 1r76A1 ARG 407 HD2 -0.39 -0.05 -0.01 -0.04 3.22 2.73 1r76A1 ARG 407 HD3 -0.98 -0.00 0.00 -0.04 3.22 2.19 1r76A1 ARG 408 H 0.06 0.32 -0.00 -0.55 8.46 8.29 1r76A1 ARG 408 HA 0.17 0.01 0.44 -0.75 4.34 4.20 1r76A1 ARG 408 HB2 -0.03 0.11 -0.16 -0.04 1.90 1.78 1r76A1 ARG 408 HB3 0.02 -0.10 0.06 -0.04 1.80 1.75 1r76A1 ARG 408 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 1r76A1 ARG 408 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 1r76A1 ARG 408 HD2 -0.07 -0.14 -0.15 -0.04 3.22 2.81 1r76A1 ARG 408 HD3 -0.11 0.33 0.04 -0.04 3.22 3.44 1r76A1 THR 409 H 0.11 0.27 -0.48 -0.55 8.28 7.64 1r76A1 THR 409 HA 0.12 0.15 0.85 -0.75 4.39 4.75 1r76A1 THR 409 HB 0.05 0.08 0.05 -0.04 4.32 4.46 1r76A1 THR 409 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1r76A1 GLY 410 H 0.08 0.12 0.04 -0.55 8.43 8.13 1r76A1 GLY 410 HA2 0.05 -0.04 0.38 -0.51 4.01 3.89 1r76A1 GLY 410 HA3 0.07 0.11 0.67 -0.51 4.01 4.35 1r76A1 TYR 411 H 0.17 0.42 -0.02 -0.55 8.29 8.31 1r76A1 TYR 411 HA -0.10 -0.07 0.38 -0.75 4.56 4.01 1r76A1 TYR 411 HB2 -0.14 -0.02 0.15 -0.04 3.06 3.01 1r76A1 TYR 411 HB3 -0.05 0.23 0.02 -0.04 2.98 3.13 1r76A1 TYR 411 HD2 -1.26 -0.00 -0.12 -0.04 7.15 5.73 1r76A1 TYR 411 HE2 -0.68 -0.03 -0.03 -0.04 6.85 6.07 1r76A1 ALA 412 H -0.61 0.08 0.19 -0.55 8.40 7.52 1r76A1 ALA 412 HA 0.04 0.17 0.91 -0.75 4.34 4.71 1r76A1 ALA 412 HB3 -0.11 0.03 0.16 -0.04 1.41 1.46 1r76A1 TRP 413 H 0.46 0.22 0.20 -0.55 7.97 8.30 1r76A1 TRP 413 HA 0.07 0.15 0.88 -0.75 4.62 4.97 1r76A1 TRP 413 HB2 0.43 0.02 0.09 -0.04 3.23 3.73 1r76A1 TRP 413 HB3 0.33 -0.01 0.16 -0.04 3.23 3.66 1r76A1 TRP 413 HD1 0.26 0.12 -0.00 -0.04 7.22 7.56 1r76A1 TRP 413 HE1 0.22 0.53 -0.01 -0.04 10.20 10.90 1r76A1 TRP 413 HE3 0.30 0.04 0.15 -0.04 7.59 8.04 1r76A1 TRP 413 HZ2 -0.09 -0.03 -0.01 -0.04 7.44 7.27 1r76A1 TRP 413 HZ3 0.31 0.07 0.05 -0.04 7.13 7.53 1r76A1 TRP 413 HH2 0.22 0.26 0.06 -0.04 7.19 7.69 1r76A1 TYR 414 H 0.35 0.14 0.11 -0.55 8.29 8.34 1r76A1 TYR 414 HA 0.15 0.26 1.05 -0.75 4.56 5.27 1r76A1 TYR 414 HB2 0.15 -0.02 0.06 -0.04 3.06 3.21 1r76A1 TYR 414 HB3 0.12 0.02 0.03 -0.04 2.98 3.11 1r76A1 TYR 414 HD2 0.22 -0.04 -0.14 -0.04 7.15 7.15 1r76A1 TYR 414 HE2 0.16 -0.02 -0.06 -0.04 6.85 6.89 1r76A1 THR 415 H 0.29 0.49 0.35 -0.55 8.28 8.86 1r76A1 THR 415 HA 0.14 0.10 0.54 -0.75 4.39 4.42 1r76A1 THR 415 HB 0.03 0.21 -0.12 -0.04 4.32 4.41 1r76A1 THR 415 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 1r76A1 THR 416 H 0.13 0.12 0.20 -0.55 8.28 8.18 1r76A1 THR 416 HA 0.44 0.34 0.81 -0.75 4.39 5.22 1r76A1 THR 416 HB 0.18 0.03 0.10 -0.04 4.32 4.59 1r76A1 THR 416 HG23 0.11 0.10 -0.04 -0.04 1.22 1.35 1r76A1 SER 417 H 0.07 -0.03 0.01 -0.55 8.46 7.96 1r76A1 SER 417 HA -0.01 0.07 0.34 -0.75 4.49 4.13 1r76A1 SER 417 HB2 -0.06 -0.00 0.03 -0.04 3.95 3.87 1r76A1 SER 417 HB3 -0.06 0.03 -0.01 -0.04 3.93 3.85 1r76A1 PRO 418 HA -0.40 -0.02 0.33 -0.51 4.44 3.84 1r76A1 PRO 418 HB2 -2.79 0.15 -0.13 -0.04 2.28 -0.53 1r76A1 PRO 418 HB3 -1.23 0.08 -0.01 -0.04 2.02 0.81 1r76A1 PRO 418 HG2 -0.58 0.10 -0.19 -0.04 2.03 1.32 1r76A1 PRO 418 HG3 -0.40 -0.06 -0.38 -0.04 2.03 1.15 1r76A1 PRO 418 HD2 0.02 0.21 -0.59 -0.04 3.68 3.28 1r76A1 PRO 418 HD3 -0.09 -0.07 -0.17 -0.04 3.65 3.29 1r76A1 GLN 419 H -0.16 0.51 -0.40 -0.55 8.47 7.88 1r76A1 GLN 419 HA 0.05 0.04 0.35 -0.75 4.36 4.05 1r76A1 GLN 419 HB2 0.36 0.08 0.12 -0.04 2.15 2.67 1r76A1 GLN 419 HB3 0.10 0.06 0.08 -0.04 2.02 2.22 1r76A1 GLN 419 HG2 0.13 0.02 0.02 -0.04 2.40 2.52 1r76A1 GLN 419 HG3 0.09 -0.06 -0.15 -0.04 2.39 2.23 1r76A1 GLN 419 HE21 0.13 0.05 0.03 -0.04 6.97 7.14 1r76A1 GLN 419 HE22 0.09 -0.11 0.06 -0.04 7.69 7.69 1r76A1 LYS 420 H -0.07 0.52 -0.24 -0.55 8.42 8.08 1r76A1 LYS 420 HA 0.00 -0.00 0.36 -0.75 4.32 3.93 1r76A1 LYS 420 HB2 -0.06 0.08 0.06 -0.04 1.87 1.90 1r76A1 LYS 420 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 1r76A1 LYS 420 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1r76A1 LYS 420 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1r76A1 LYS 420 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 1r76A1 LYS 420 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 1r76A1 LYS 420 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1r76A1 LYS 420 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1r76A1 ALA 421 H -0.13 0.58 -0.19 -0.55 8.40 8.12 1r76A1 ALA 421 HA -0.03 0.08 0.53 -0.75 4.34 4.16 1r76A1 ALA 421 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 1r76A1 LEU 422 H -0.02 0.42 -0.18 -0.55 8.37 8.04 1r76A1 LEU 422 HA 0.11 0.11 0.54 -0.75 4.35 4.35 1r76A1 LEU 422 HB2 0.10 0.09 0.22 -0.04 1.64 2.01 1r76A1 LEU 422 HB3 0.13 -0.02 0.01 -0.04 1.64 1.72 1r76A1 LEU 422 HG -0.03 0.01 -0.03 -0.04 1.64 1.55 1r76A1 LEU 422 HD13 0.36 0.01 -0.02 -0.04 0.93 1.24 1r76A1 LEU 422 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1r76A1 SER 423 H 0.07 0.44 0.08 -0.55 8.46 8.50 1r76A1 SER 423 HA 0.08 0.03 0.39 -0.75 4.49 4.23 1r76A1 SER 423 HB2 0.05 0.07 0.04 -0.04 3.95 4.07 1r76A1 SER 423 HB3 0.05 -0.02 0.04 -0.04 3.93 3.97 1r76A1 ALA 424 H 0.07 0.22 -0.60 -0.55 8.40 7.54 1r76A1 ALA 424 HA 0.08 0.03 0.43 -0.75 4.34 4.13 1r76A1 ALA 424 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 1r76A1 PHE 425 H 0.23 0.44 -0.17 -0.55 8.34 8.28 1r76A1 PHE 425 HA 0.16 0.02 0.33 -0.75 4.62 4.38 1r76A1 PHE 425 HB2 0.00 0.07 0.14 -0.04 3.15 3.32 1r76A1 PHE 425 HB3 0.07 0.11 0.19 -0.04 3.06 3.38 1r76A1 PHE 425 HD2 0.07 0.02 -0.08 -0.04 7.28 7.24 1r76A1 PHE 425 HE2 0.29 -0.01 -0.07 -0.04 7.38 7.55 1r76A1 PHE 425 HZ 0.19 -0.02 -0.03 -0.04 7.32 7.43 1r76A1 THR 426 H 0.14 0.42 -0.36 -0.55 8.28 7.93 1r76A1 THR 426 HA -0.13 -0.00 0.33 -0.75 4.39 3.84 1r76A1 THR 426 HB 0.04 0.10 0.15 -0.04 4.32 4.57 1r76A1 THR 426 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 1r76A1 LYS 427 H 0.03 0.30 -0.06 -0.55 8.42 8.14 1r76A1 LYS 427 HA -0.04 -0.02 0.39 -0.75 4.32 3.90 1r76A1 LYS 427 HB2 0.05 0.12 0.06 -0.04 1.87 2.07 1r76A1 LYS 427 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 1r76A1 LYS 427 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1r76A1 LYS 427 HG3 0.02 0.06 0.10 -0.04 1.46 1.59 1r76A1 LYS 427 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 1r76A1 LYS 427 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1r76A1 LYS 427 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1r76A1 LYS 427 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1r76A1 TRP 428 H 0.15 0.28 -0.62 -0.55 7.97 7.23 1r76A1 TRP 428 HA -0.06 0.07 0.47 -0.75 4.62 4.35 1r76A1 TRP 428 HB2 -0.00 0.03 -0.00 -0.04 3.23 3.21 1r76A1 TRP 428 HB3 -0.05 0.01 0.12 -0.04 3.23 3.27 1r76A1 TRP 428 HD1 -0.00 0.20 0.08 -0.04 7.22 7.45 1r76A1 TRP 428 HE1 0.00 0.10 -0.01 -0.04 10.20 10.26 1r76A1 TRP 428 HE3 -0.08 0.05 -0.16 -0.04 7.59 7.37 1r76A1 TRP 428 HZ2 0.05 -0.02 -0.09 -0.04 7.44 7.34 1r76A1 TRP 428 HZ3 0.33 -0.05 -0.06 -0.04 7.13 7.31 1r76A1 TRP 428 HH2 0.11 -0.05 0.00 -0.04 7.19 7.20 1r76A1 GLU 429 H -0.19 0.68 0.04 -0.55 8.60 8.58 1r76A1 GLU 429 HA -0.56 -0.02 0.27 -0.75 4.29 3.22 1r76A1 GLU 429 HB2 -0.71 0.02 0.10 -0.04 2.09 1.46 1r76A1 GLU 429 HB3 -0.32 0.05 0.09 -0.04 1.99 1.77 1r76A1 GLU 429 HG2 -0.06 -0.05 -0.03 -0.04 2.34 2.15 1r76A1 GLU 429 HG3 -0.13 -0.00 -0.19 -0.04 2.34 1.98 1r76A1 LYS 430 H -0.23 0.21 -0.46 -0.55 8.42 7.39 1r76A1 LYS 430 HA -0.16 -0.06 0.31 -0.75 4.32 3.65 1r76A1 LYS 430 HB2 -0.15 0.15 0.12 -0.04 1.87 1.95 1r76A1 LYS 430 HB3 -0.12 -0.07 0.02 -0.04 1.79 1.58 1r76A1 LYS 430 HG2 -0.10 -0.07 0.02 -0.04 1.46 1.27 1r76A1 LYS 430 HG3 -0.11 0.17 0.04 -0.04 1.46 1.51 1r76A1 LYS 430 HD2 -0.05 -0.05 -0.00 -0.04 1.69 1.54 1r76A1 LYS 430 HD3 -0.06 0.05 0.06 -0.04 1.68 1.68 1r76A1 LYS 430 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 1r76A1 LYS 430 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 1r76A1 ARG 431 H -0.24 0.23 -0.04 -0.55 8.46 7.86 1r76A1 ARG 431 HA -0.18 -0.00 0.55 -0.75 4.34 3.95 1r76A1 ARG 431 HB2 -0.13 -0.08 0.13 -0.04 1.90 1.79 1r76A1 ARG 431 HB3 -0.19 0.10 0.24 -0.04 1.80 1.90 1r76A1 ARG 431 HG2 -0.14 0.04 -0.02 -0.04 1.67 1.52 1r76A1 ARG 431 HG3 -0.10 -0.06 0.04 -0.04 1.67 1.51 1r76A1 ARG 431 HD2 -0.08 0.06 0.07 -0.04 3.22 3.23 1r76A1 ARG 431 HD3 -0.06 -0.05 0.03 -0.04 3.22 3.10 1r76A1 SER 432 H -0.28 0.38 0.08 -0.55 8.46 8.10 1r76A1 SER 432 HA -0.29 0.06 0.38 -0.75 4.49 3.89 1r76A1 SER 432 HB2 -0.84 0.17 -0.08 -0.04 3.95 3.16 1r76A1 SER 432 HB3 -0.64 -0.13 0.02 -0.04 3.93 3.14