============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 4 0.840 27.823 40.618 11.261 -99.200 -91.000 PHE 22 1.000 21.174 45.037 16.627 -99.200 -91.000 HIS 28 0.900 11.228 40.873 23.970 -99.200 -91.000 TYR 31 0.840 22.234 40.395 25.174 -99.200 -91.000 PHE 36 1.000 36.356 28.218 29.603 -99.200 -91.000 TRP 45 1.040 27.969 31.353 19.873 -99.200 -91.000 TRP6 45 1.020 26.803 29.404 19.234 -99.200 -91.000 TYR 70 0.840 41.562 31.373 27.170 -99.200 -91.000 TYR 73 0.840 31.414 35.389 27.495 -99.200 -91.000 TRP 76 1.040 37.552 37.681 35.535 -99.200 -91.000 TRP6 76 1.020 39.557 36.432 35.547 -99.200 -91.000 TRP 84 1.040 33.623 40.021 29.564 -99.200 -91.000 TRP6 84 1.020 32.797 40.578 27.426 -99.200 -91.000 PHE 87 1.000 29.218 44.976 26.965 -99.200 -91.000 TRP 95 1.040 25.168 51.686 23.020 -99.200 -91.000 TRP6 95 1.020 24.665 50.868 20.858 -99.200 -91.000 HIS 107 0.900 16.460 41.558 25.490 -99.200 -91.000 TYR 117 0.840 29.330 30.882 35.088 -99.200 -91.000 PHE 125 1.000 23.512 34.239 40.254 -99.200 -91.000 HIS 126 0.900 22.190 40.320 36.530 -99.200 -91.000 PHE 130 1.000 20.359 38.324 29.597 -99.200 -91.000 PHE 132 1.000 16.099 29.631 25.564 -99.200 -91.000 PHE 139 1.000 33.889 23.720 31.731 -99.200 -91.000 TYR 141 0.840 28.198 21.676 41.704 -99.200 -91.000 PHE 158 1.000 44.225 24.384 26.765 -99.200 -91.000 TRP 167 1.040 33.658 34.529 40.153 -99.200 -91.000 TRP6 167 1.020 32.864 32.553 39.132 -99.200 -91.000 TRP 175 1.040 35.897 30.204 42.768 -99.200 -91.000 TRP6 175 1.020 36.572 29.110 40.782 -99.200 -91.000 TRP 177 1.040 29.279 34.700 47.541 -99.200 -91.000 TRP6 177 1.020 30.315 36.788 47.909 -99.200 -91.000 HIS 178 0.900 30.522 35.343 41.552 -99.200 -91.000 TRP 181 1.040 24.556 21.530 41.143 -99.200 -91.000 TRP6 181 1.020 24.733 21.448 43.502 -99.200 -91.000 HIS 183 0.900 23.169 31.021 44.671 -99.200 -91.000 TRP 195 1.040 18.400 23.568 24.353 -99.200 -91.000 TRP6 195 1.020 16.531 23.055 23.002 -99.200 -91.000 TRP 197 1.040 23.512 18.980 22.725 -99.200 -91.000 TRP6 197 1.020 25.829 19.103 22.279 -99.200 -91.000 PHE 224 1.000 21.268 23.869 35.670 -99.200 -91.000 TYR 225 0.840 17.610 15.782 34.053 -99.200 -91.000 TYR 228 0.840 15.240 23.508 35.992 -99.200 -91.000 HIS 234 0.900 7.207 24.234 36.914 -99.200 -91.000 HIS 237 0.900 15.058 20.080 24.715 -99.200 -91.000 PHE 238 1.000 17.335 19.991 32.013 -99.200 -91.000 PHE 240 1.000 21.997 15.741 30.213 -99.200 -91.000 TRP 248 1.040 33.172 26.779 17.734 -99.200 -91.000 TRP6 248 1.020 31.336 28.079 18.447 -99.200 -91.000 TRP 251 1.040 29.398 23.372 21.317 -99.200 -91.000 TRP6 251 1.020 31.510 24.327 21.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r88A1 ALA 33 HA 0.01 -0.03 0.18 -0.75 4.34 3.75 1r88A1 ALA 33 HB3 0.02 -0.04 0.00 -0.04 1.41 1.36 1r88A1 ALA 34 H 0.04 0.16 -0.03 -0.55 8.40 8.03 1r88A1 ALA 34 HA 0.01 0.11 0.51 -0.75 4.34 4.21 1r88A1 ALA 34 HB3 0.02 0.02 -0.09 -0.04 1.41 1.33 1r88A1 PRO 35 HA -0.07 0.00 0.54 -0.51 4.44 4.40 1r88A1 PRO 35 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1r88A1 PRO 35 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 1r88A1 PRO 35 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1r88A1 PRO 35 HG3 -0.02 0.03 0.06 -0.04 2.03 2.05 1r88A1 PRO 35 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 1r88A1 PRO 35 HD3 -0.00 0.15 0.10 -0.04 3.65 3.85 1r88A1 TYR 36 H -0.30 0.21 0.26 -0.55 8.29 7.90 1r88A1 TYR 36 HA -0.05 0.14 0.43 -0.75 4.56 4.33 1r88A1 TYR 36 HB2 -0.05 0.05 -0.12 -0.04 3.06 2.90 1r88A1 TYR 36 HB3 -0.05 0.10 -0.06 -0.04 2.98 2.93 1r88A1 TYR 36 HD2 0.01 0.18 -0.20 -0.04 7.15 7.09 1r88A1 TYR 36 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 1r88A1 GLU 37 H 0.17 0.59 0.33 -0.55 8.60 9.14 1r88A1 GLU 37 HA 0.04 0.06 0.68 -0.75 4.29 4.33 1r88A1 GLU 37 HB2 0.38 0.07 0.27 -0.04 2.09 2.77 1r88A1 GLU 37 HB3 0.21 -0.01 -0.01 -0.04 1.99 2.14 1r88A1 GLU 37 HG2 0.11 -0.01 0.02 -0.04 2.34 2.42 1r88A1 GLU 37 HG3 0.17 0.02 0.10 -0.04 2.34 2.58 1r88A1 ASN 38 H 0.00 0.19 0.16 -0.55 8.53 8.33 1r88A1 ASN 38 HA 0.15 0.11 0.81 -0.75 4.76 5.08 1r88A1 ASN 38 HB2 -0.01 -0.01 0.23 -0.04 2.88 3.04 1r88A1 ASN 38 HB3 0.03 0.03 0.10 -0.04 2.79 2.92 1r88A1 ASN 38 HD21 -0.26 -0.01 0.02 -0.04 7.03 6.73 1r88A1 ASN 38 HD22 -0.12 0.00 0.08 -0.04 7.74 7.66 1r88A1 LEU 39 H 0.10 0.54 0.01 -0.55 8.37 8.48 1r88A1 LEU 39 HA 0.01 0.03 0.40 -0.75 4.35 4.03 1r88A1 LEU 39 HB2 -0.11 0.02 0.10 -0.04 1.64 1.61 1r88A1 LEU 39 HB3 -0.32 -0.01 -0.03 -0.04 1.64 1.24 1r88A1 LEU 39 HG 0.17 0.06 0.02 -0.04 1.64 1.84 1r88A1 LEU 39 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.65 1r88A1 LEU 39 HD23 0.22 -0.01 -0.06 -0.04 0.89 1.00 1r88A1 MET 40 H -0.11 0.19 0.06 -0.55 8.47 8.06 1r88A1 MET 40 HA -0.12 0.22 0.59 -0.75 4.52 4.46 1r88A1 MET 40 HB2 -0.05 -0.02 0.16 -0.04 2.15 2.20 1r88A1 MET 40 HB3 -0.08 -0.04 -0.04 -0.04 2.03 1.84 1r88A1 MET 40 HG2 -0.03 0.07 -0.23 -0.04 2.63 2.40 1r88A1 MET 40 HG3 -0.03 -0.03 -0.05 -0.04 2.56 2.41 1r88A1 MET 40 HE3 -0.04 -0.01 -0.15 -0.04 2.10 1.85 1r88A1 VAL 41 H -0.26 0.56 0.00 -0.55 8.24 7.99 1r88A1 VAL 41 HA -0.90 0.15 0.57 -0.75 4.13 3.20 1r88A1 VAL 41 HB -0.13 -0.01 0.08 -0.04 2.12 2.01 1r88A1 VAL 41 HG13 -0.62 0.05 -0.11 -0.04 0.97 0.24 1r88A1 VAL 41 HG23 -0.93 -0.01 -0.09 -0.04 0.95 -0.12 1r88A1 PRO 42 HA -0.10 -0.00 0.38 -0.51 4.44 4.21 1r88A1 PRO 42 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1r88A1 PRO 42 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.96 1r88A1 PRO 42 HG2 0.13 0.04 0.08 -0.04 2.03 2.23 1r88A1 PRO 42 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1r88A1 PRO 42 HD2 -0.28 0.09 0.22 -0.04 3.68 3.67 1r88A1 PRO 42 HD3 -0.21 0.32 0.36 -0.04 3.65 4.07 1r88A1 SER 43 H -0.14 0.55 0.14 -0.55 8.46 8.46 1r88A1 SER 43 HA 0.06 0.19 0.76 -0.75 4.49 4.75 1r88A1 SER 43 HB2 -0.61 0.09 0.05 -0.04 3.95 3.44 1r88A1 SER 43 HB3 -0.38 0.17 0.22 -0.04 3.93 3.90 1r88A1 PRO 44 HA -0.01 0.08 0.49 -0.51 4.44 4.49 1r88A1 PRO 44 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1r88A1 PRO 44 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1r88A1 PRO 44 HG2 0.05 0.08 0.02 -0.04 2.03 2.14 1r88A1 PRO 44 HG3 0.03 0.05 -0.01 -0.04 2.03 2.06 1r88A1 PRO 44 HD2 0.07 0.11 0.09 -0.04 3.68 3.91 1r88A1 PRO 44 HD3 0.04 0.20 -0.40 -0.04 3.65 3.45 1r88A1 SER 45 H 0.00 0.08 -0.25 -0.55 8.46 7.75 1r88A1 SER 45 HA 0.00 0.12 0.34 -0.75 4.49 4.19 1r88A1 SER 45 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1r88A1 SER 45 HB3 0.02 0.03 0.03 -0.04 3.93 3.98 1r88A1 MET 46 H -0.13 0.05 -0.23 -0.55 8.47 7.61 1r88A1 MET 46 HA -0.12 0.51 0.91 -0.75 4.52 5.06 1r88A1 MET 46 HB2 -0.35 -0.01 0.06 -0.04 2.15 1.80 1r88A1 MET 46 HB3 -0.27 0.05 0.06 -0.04 2.03 1.83 1r88A1 MET 46 HG2 -0.26 0.05 -0.27 -0.04 2.63 2.11 1r88A1 MET 46 HG3 -0.33 -0.07 -0.15 -0.04 2.56 1.96 1r88A1 MET 46 HE3 -1.48 0.01 -0.18 -0.04 2.10 0.40 1r88A1 GLY 47 H -0.08 0.26 -0.20 -0.55 8.43 7.85 1r88A1 GLY 47 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.74 1r88A1 GLY 47 HA3 -0.06 0.04 0.38 -0.51 4.01 3.86 1r88A1 ARG 48 H -0.14 0.28 -0.08 -0.55 8.46 7.97 1r88A1 ARG 48 HA -0.08 0.06 0.41 -0.75 4.34 3.98 1r88A1 ARG 48 HB2 -0.09 -0.04 0.12 -0.04 1.90 1.84 1r88A1 ARG 48 HB3 -0.09 0.12 -0.20 -0.04 1.80 1.60 1r88A1 ARG 48 HG2 -0.19 -0.03 -0.24 -0.04 1.67 1.17 1r88A1 ARG 48 HG3 -0.19 0.06 -0.49 -0.04 1.67 1.01 1r88A1 ARG 48 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1r88A1 ARG 48 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.02 1r88A1 ASP 49 H -0.09 0.14 0.07 -0.55 8.40 7.97 1r88A1 ASP 49 HA -0.16 0.09 0.55 -0.75 4.63 4.37 1r88A1 ASP 49 HB2 -0.08 -0.02 -0.01 -0.04 2.71 2.57 1r88A1 ASP 49 HB3 -0.11 0.01 -0.32 -0.04 2.70 2.24 1r88A1 ILE 50 H -0.23 0.69 0.13 -0.55 8.25 8.29 1r88A1 ILE 50 HA -0.16 0.21 0.77 -0.75 4.18 4.24 1r88A1 ILE 50 HB -0.33 -0.04 0.06 -0.04 1.89 1.55 1r88A1 ILE 50 HG12 -0.68 0.04 -0.08 -0.04 1.49 0.73 1r88A1 ILE 50 HG13 -1.91 -0.09 -0.07 -0.04 1.21 -0.90 1r88A1 ILE 50 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.78 1r88A1 ILE 50 HD13 -0.57 0.02 -0.20 -0.04 0.88 0.10 1r88A1 PRO 51 HA -0.02 0.32 0.73 -0.51 4.44 4.96 1r88A1 PRO 51 HB2 0.05 -0.08 0.10 -0.04 2.28 2.31 1r88A1 PRO 51 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 1r88A1 PRO 51 HG2 0.03 0.07 0.16 -0.04 2.03 2.25 1r88A1 PRO 51 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1r88A1 PRO 51 HD2 0.03 0.17 0.20 -0.04 3.68 4.05 1r88A1 PRO 51 HD3 -0.04 0.26 0.23 -0.04 3.65 4.05 1r88A1 VAL 52 H -0.00 0.64 0.20 -0.55 8.24 8.52 1r88A1 VAL 52 HA 0.06 0.12 0.78 -0.75 4.13 4.33 1r88A1 VAL 52 HB -0.08 -0.05 0.03 -0.04 2.12 1.99 1r88A1 VAL 52 HG13 -0.04 0.00 -0.29 -0.04 0.97 0.61 1r88A1 VAL 52 HG23 0.07 0.04 -0.28 -0.04 0.95 0.74 1r88A1 ALA 53 H 0.06 0.39 0.18 -0.55 8.40 8.48 1r88A1 ALA 53 HA 0.27 0.24 0.78 -0.75 4.34 4.87 1r88A1 ALA 53 HB3 -0.20 -0.03 0.11 -0.04 1.41 1.25 1r88A1 PHE 54 H 0.34 0.52 0.31 -0.55 8.34 8.96 1r88A1 PHE 54 HA -0.01 0.43 1.07 -0.75 4.62 5.36 1r88A1 PHE 54 HB2 0.04 0.01 -0.16 -0.04 3.15 3.00 1r88A1 PHE 54 HB3 0.09 -0.05 0.16 -0.04 3.06 3.23 1r88A1 PHE 54 HD2 0.06 0.02 -0.04 -0.04 7.28 7.27 1r88A1 PHE 54 HE2 0.06 0.03 -0.09 -0.04 7.38 7.34 1r88A1 PHE 54 HZ 0.05 0.09 -0.05 -0.04 7.32 7.37 1r88A1 LEU 55 H -0.24 0.51 0.25 -0.55 8.37 8.35 1r88A1 LEU 55 HA -0.29 0.10 1.00 -0.75 4.35 4.41 1r88A1 LEU 55 HB2 -0.11 -0.05 0.05 -0.04 1.64 1.49 1r88A1 LEU 55 HB3 -0.17 -0.06 0.17 -0.04 1.64 1.54 1r88A1 LEU 55 HG -0.14 0.14 -0.19 -0.04 1.64 1.41 1r88A1 LEU 55 HD13 -0.05 0.00 0.12 -0.04 0.93 0.97 1r88A1 LEU 55 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1r88A1 ALA 56 H -0.53 0.14 0.10 -0.55 8.40 7.56 1r88A1 ALA 56 HA -0.41 0.05 0.54 -0.75 4.34 3.76 1r88A1 ALA 56 HB3 -0.09 0.02 0.08 -0.04 1.41 1.37 1r88A1 GLY 57 H -0.04 0.06 0.15 -0.55 8.43 8.05 1r88A1 GLY 57 HA2 -0.04 0.08 0.36 -0.51 4.01 3.89 1r88A1 GLY 57 HA3 -0.05 0.16 0.14 -0.51 4.01 3.75 1r88A1 GLY 58 H 0.03 0.04 0.09 -0.55 8.43 8.04 1r88A1 GLY 58 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 1r88A1 GLY 58 HA3 0.01 0.35 0.49 -0.51 4.01 4.35 1r88A1 PRO 59 HA -0.03 0.10 0.50 -0.51 4.44 4.49 1r88A1 PRO 59 HB2 -0.42 0.04 0.08 -0.04 2.28 1.94 1r88A1 PRO 59 HB3 -0.13 0.10 0.18 -0.04 2.02 2.13 1r88A1 PRO 59 HG2 -0.16 0.11 0.15 -0.04 2.03 2.08 1r88A1 PRO 59 HG3 -0.09 0.02 0.13 -0.04 2.03 2.05 1r88A1 PRO 59 HD2 -0.02 0.22 0.29 -0.04 3.68 4.12 1r88A1 PRO 59 HD3 -0.03 0.08 0.21 -0.04 3.65 3.87 1r88A1 HIS 60 H -0.00 0.14 -0.15 -0.55 8.41 7.85 1r88A1 HIS 60 HA 0.05 0.20 0.88 -0.75 4.63 5.01 1r88A1 HIS 60 HB2 -0.03 -0.04 -0.01 -0.04 3.26 3.14 1r88A1 HIS 60 HB3 -0.06 0.08 -0.01 -0.04 3.20 3.16 1r88A1 HIS 60 HD2 -0.05 -0.04 0.14 -0.04 6.97 6.98 1r88A1 HIS 60 HE1 -0.17 -0.08 0.01 -0.04 7.75 7.46 1r88A1 ALA 61 H 0.76 0.25 0.15 -0.55 8.40 9.01 1r88A1 ALA 61 HA 0.16 0.21 0.89 -0.75 4.34 4.84 1r88A1 ALA 61 HB3 0.27 0.00 -0.21 -0.04 1.41 1.43 1r88A1 VAL 62 H 0.07 0.58 0.21 -0.55 8.24 8.55 1r88A1 VAL 62 HA 0.07 0.22 0.93 -0.75 4.13 4.60 1r88A1 VAL 62 HB -0.13 0.04 -0.03 -0.04 2.12 1.95 1r88A1 VAL 62 HG13 -0.13 0.02 0.03 -0.04 0.97 0.84 1r88A1 VAL 62 HG23 -0.19 -0.03 -0.29 -0.04 0.95 0.40 1r88A1 TYR 63 H 0.21 0.87 0.30 -0.55 8.29 9.12 1r88A1 TYR 63 HA -0.05 0.23 0.87 -0.75 4.56 4.86 1r88A1 TYR 63 HB2 -0.05 0.03 0.29 -0.04 3.06 3.29 1r88A1 TYR 63 HB3 -0.08 -0.07 -0.01 -0.04 2.98 2.79 1r88A1 TYR 63 HD2 0.06 -0.11 -0.23 -0.04 7.15 6.83 1r88A1 TYR 63 HE2 -0.08 0.06 -0.06 -0.04 6.85 6.73 1r88A1 LEU 64 H -0.12 0.71 0.43 -0.55 8.37 8.84 1r88A1 LEU 64 HA -0.41 0.35 0.94 -0.75 4.35 4.47 1r88A1 LEU 64 HB2 -0.26 -0.06 0.10 -0.04 1.64 1.37 1r88A1 LEU 64 HB3 -1.18 -0.14 -0.07 -0.04 1.64 0.20 1r88A1 LEU 64 HG -0.33 0.13 -0.23 -0.04 1.64 1.16 1r88A1 LEU 64 HD13 -0.38 -0.02 -0.17 -0.04 0.93 0.32 1r88A1 LEU 64 HD23 -0.92 0.02 -0.18 -0.04 0.89 -0.22 1r88A1 LEU 65 H -0.10 0.64 0.44 -0.55 8.37 8.79 1r88A1 LEU 65 HA -0.20 0.16 0.88 -0.75 4.35 4.43 1r88A1 LEU 65 HB2 -0.19 -0.05 0.10 -0.04 1.64 1.47 1r88A1 LEU 65 HB3 -0.89 -0.04 0.01 -0.04 1.64 0.68 1r88A1 LEU 65 HG -0.23 0.11 -0.24 -0.04 1.64 1.24 1r88A1 LEU 65 HD13 -0.32 0.03 -0.17 -0.04 0.93 0.42 1r88A1 LEU 65 HD23 -0.47 0.04 -0.21 -0.04 0.89 0.21 1r88A1 ASP 66 H 0.20 0.22 0.18 -0.55 8.40 8.45 1r88A1 ASP 66 HA 0.26 -0.03 0.31 -0.75 4.63 4.41 1r88A1 ASP 66 HB2 0.20 0.12 0.20 -0.04 2.71 3.19 1r88A1 ASP 66 HB3 0.11 0.20 0.01 -0.04 2.70 2.97 1r88A1 ALA 67 H 0.11 -0.01 0.12 -0.55 8.40 8.07 1r88A1 ALA 67 HA -0.20 0.22 0.79 -0.75 4.34 4.40 1r88A1 ALA 67 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1r88A1 PHE 68 H 0.12 0.42 0.31 -0.55 8.34 8.64 1r88A1 PHE 68 HA -0.29 -0.02 0.36 -0.75 4.62 3.93 1r88A1 PHE 68 HB2 -0.10 0.12 0.20 -0.04 3.15 3.33 1r88A1 PHE 68 HB3 -0.23 0.08 0.06 -0.04 3.06 2.93 1r88A1 PHE 68 HD2 -0.01 0.12 0.12 -0.04 7.28 7.47 1r88A1 PHE 68 HE2 -0.26 0.04 -0.03 -0.04 7.38 7.09 1r88A1 PHE 68 HZ -0.53 0.06 -0.02 -0.04 7.32 6.79 1r88A1 ASN 69 H -0.01 0.01 -0.19 -0.55 8.53 7.79 1r88A1 ASN 69 HA -0.39 0.24 0.72 -0.75 4.76 4.58 1r88A1 ASN 69 HB2 0.08 0.11 0.07 -0.04 2.88 3.10 1r88A1 ASN 69 HB3 0.10 0.04 -0.06 -0.04 2.79 2.83 1r88A1 ASN 69 HD21 0.11 -0.07 0.01 -0.04 7.03 7.04 1r88A1 ASN 69 HD22 0.10 0.12 -0.00 -0.04 7.74 7.92 1r88A1 ALA 70 H -0.24 0.33 -0.27 -0.55 8.40 7.67 1r88A1 ALA 70 HA 0.03 -0.14 0.20 -0.75 4.34 3.67 1r88A1 ALA 70 HB3 -0.09 0.05 -0.12 -0.04 1.41 1.21 1r88A1 GLY 71 H 0.03 -0.13 0.21 -0.55 8.43 7.99 1r88A1 GLY 71 HA2 0.01 0.16 0.53 -0.51 4.01 4.20 1r88A1 GLY 71 HA3 0.01 0.22 0.40 -0.51 4.01 4.13 1r88A1 PRO 72 HA 0.03 0.03 0.52 -0.51 4.44 4.51 1r88A1 PRO 72 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1r88A1 PRO 72 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1r88A1 PRO 72 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1r88A1 PRO 72 HG3 0.03 0.10 0.11 -0.04 2.03 2.24 1r88A1 PRO 72 HD2 0.02 0.02 0.25 -0.04 3.68 3.93 1r88A1 PRO 72 HD3 0.02 0.22 0.30 -0.04 3.65 4.15 1r88A1 ASP 73 H 0.02 -0.02 -0.09 -0.55 8.40 7.77 1r88A1 ASP 73 HA 0.03 0.28 0.81 -0.75 4.63 5.00 1r88A1 ASP 73 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1r88A1 ASP 73 HB3 0.02 0.05 0.00 -0.04 2.70 2.73 1r88A1 VAL 74 H 0.03 0.03 -0.00 -0.55 8.24 7.74 1r88A1 VAL 74 HA 0.06 0.22 0.75 -0.75 4.13 4.40 1r88A1 VAL 74 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 1r88A1 VAL 74 HG13 0.06 0.04 -0.07 -0.04 0.97 0.96 1r88A1 VAL 74 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 1r88A1 SER 75 H 0.05 0.27 0.04 -0.55 8.46 8.27 1r88A1 SER 75 HA 0.06 0.04 0.44 -0.75 4.49 4.27 1r88A1 SER 75 HB2 0.10 0.32 -0.17 -0.04 3.95 4.16 1r88A1 SER 75 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 1r88A1 ASN 76 H -0.00 0.11 0.27 -0.55 8.53 8.36 1r88A1 ASN 76 HA -0.29 0.13 0.58 -0.75 4.76 4.43 1r88A1 ASN 76 HB2 -0.03 -0.04 0.12 -0.04 2.88 2.89 1r88A1 ASN 76 HB3 -0.85 -0.00 0.11 -0.04 2.79 2.01 1r88A1 ASN 76 HD21 0.08 0.37 0.08 -0.04 7.03 7.52 1r88A1 ASN 76 HD22 0.23 -0.12 0.01 -0.04 7.74 7.82 1r88A1 TRP 77 H 0.07 0.11 -0.32 -0.55 7.97 7.29 1r88A1 TRP 77 HA -0.25 0.08 0.45 -0.75 4.62 4.14 1r88A1 TRP 77 HB2 -0.03 0.01 -0.08 -0.04 3.23 3.09 1r88A1 TRP 77 HB3 -0.04 0.11 -0.19 -0.04 3.23 3.07 1r88A1 TRP 77 HD1 0.09 0.00 -0.48 -0.04 7.22 6.79 1r88A1 TRP 77 HE1 0.00 0.29 -0.12 -0.04 10.20 10.34 1r88A1 TRP 77 HE3 0.11 -0.04 -0.05 -0.04 7.59 7.56 1r88A1 TRP 77 HZ2 -0.16 -0.05 -0.28 -0.04 7.44 6.91 1r88A1 TRP 77 HZ3 0.18 0.18 -0.10 -0.04 7.13 7.35 1r88A1 TRP 77 HH2 0.04 0.10 -0.17 -0.04 7.19 7.12 1r88A1 VAL 78 H 0.00 0.32 -0.36 -0.55 8.24 7.65 1r88A1 VAL 78 HA -0.05 -0.01 0.49 -0.75 4.13 3.81 1r88A1 VAL 78 HB -0.04 0.12 0.06 -0.04 2.12 2.22 1r88A1 VAL 78 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 1r88A1 VAL 78 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 1r88A1 THR 79 H -0.16 0.14 -0.09 -0.55 8.28 7.62 1r88A1 THR 79 HA -0.08 0.20 0.46 -0.75 4.39 4.21 1r88A1 THR 79 HB -0.12 0.05 -0.02 -0.04 4.32 4.19 1r88A1 THR 79 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.11 1r88A1 ALA 80 H -0.52 0.27 0.17 -0.55 8.40 7.77 1r88A1 ALA 80 HA -0.27 0.21 0.73 -0.75 4.34 4.26 1r88A1 ALA 80 HB3 -0.92 -0.02 0.09 -0.04 1.41 0.52 1r88A1 GLY 81 H -0.47 0.18 -0.21 -0.55 8.43 7.38 1r88A1 GLY 81 HA2 0.05 0.05 0.49 -0.51 4.01 4.09 1r88A1 GLY 81 HA3 -0.01 -0.06 0.28 -0.51 4.01 3.71 1r88A1 ASN 82 H -0.06 0.08 -0.53 -0.55 8.53 7.47 1r88A1 ASN 82 HA -0.00 0.09 0.22 -0.75 4.76 4.31 1r88A1 ASN 82 HB2 0.01 0.02 -0.27 -0.04 2.88 2.60 1r88A1 ASN 82 HB3 0.06 0.14 -0.08 -0.04 2.79 2.86 1r88A1 ASN 82 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1r88A1 ASN 82 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1r88A1 ALA 83 H 0.07 0.32 -0.09 -0.55 8.40 8.15 1r88A1 ALA 83 HA 0.05 0.16 0.08 -0.75 4.34 3.88 1r88A1 ALA 83 HB3 0.05 -0.02 -0.17 -0.04 1.41 1.23 1r88A1 MET 84 H -0.05 0.08 -0.10 -0.55 8.47 7.85 1r88A1 MET 84 HA -0.08 0.11 0.29 -0.75 4.52 4.08 1r88A1 MET 84 HB2 -0.04 -0.01 -0.01 -0.04 2.15 2.06 1r88A1 MET 84 HB3 -0.03 0.12 -0.06 -0.04 2.03 2.01 1r88A1 MET 84 HG2 -0.23 -0.13 -0.04 -0.04 2.63 2.19 1r88A1 MET 84 HG3 -0.32 0.07 -0.08 -0.04 2.56 2.19 1r88A1 MET 84 HE3 -0.47 -0.01 -0.25 -0.04 2.10 1.34 1r88A1 ASN 85 H -0.01 0.04 -0.31 -0.55 8.53 7.70 1r88A1 ASN 85 HA -0.01 0.12 0.48 -0.75 4.76 4.60 1r88A1 ASN 85 HB2 -0.00 -0.07 0.02 -0.04 2.88 2.79 1r88A1 ASN 85 HB3 -0.00 0.08 0.01 -0.04 2.79 2.84 1r88A1 ASN 85 HD21 -0.00 -0.02 -0.09 -0.04 7.03 6.87 1r88A1 ASN 85 HD22 -0.00 0.05 -0.32 -0.04 7.74 7.42 1r88A1 THR 86 H -0.01 0.32 -0.19 -0.55 8.28 7.85 1r88A1 THR 86 HA -0.02 0.03 0.33 -0.75 4.39 3.97 1r88A1 THR 86 HB -0.02 0.05 0.07 -0.04 4.32 4.38 1r88A1 THR 86 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.91 1r88A1 LEU 87 H -0.06 0.29 -0.25 -0.55 8.37 7.81 1r88A1 LEU 87 HA -0.09 0.17 0.56 -0.75 4.35 4.25 1r88A1 LEU 87 HB2 -0.10 0.02 -0.05 -0.04 1.64 1.46 1r88A1 LEU 87 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.44 1r88A1 LEU 87 HG -0.12 -0.02 -0.14 -0.04 1.64 1.32 1r88A1 LEU 87 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.53 1r88A1 LEU 87 HD23 -0.17 0.02 -0.17 -0.04 0.89 0.54 1r88A1 ALA 88 H -0.05 0.23 -0.26 -0.55 8.40 7.77 1r88A1 ALA 88 HA -0.06 -0.03 0.39 -0.75 4.34 3.88 1r88A1 ALA 88 HB3 -0.03 0.04 0.10 -0.04 1.41 1.47 1r88A1 GLY 89 H -0.04 0.12 0.21 -0.55 8.43 8.17 1r88A1 GLY 89 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.82 1r88A1 GLY 89 HA3 -0.03 0.08 0.35 -0.51 4.01 3.90 1r88A1 LYS 90 H -0.05 0.18 -0.09 -0.55 8.42 7.90 1r88A1 LYS 90 HA -0.04 0.19 0.81 -0.75 4.32 4.53 1r88A1 LYS 90 HB2 -0.07 0.15 0.00 -0.04 1.87 1.91 1r88A1 LYS 90 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.71 1r88A1 LYS 90 HG2 -0.05 -0.06 -0.09 -0.04 1.46 1.23 1r88A1 LYS 90 HG3 -0.05 0.18 -0.37 -0.04 1.46 1.18 1r88A1 LYS 90 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 1r88A1 LYS 90 HD3 -0.08 -0.11 -0.08 -0.04 1.68 1.37 1r88A1 LYS 90 HE2 -0.05 0.16 -0.02 -0.04 2.99 3.03 1r88A1 LYS 90 HE3 -0.07 -0.01 0.04 -0.04 2.99 2.91 1r88A1 GLY 91 H -0.03 0.01 0.01 -0.55 8.43 7.87 1r88A1 GLY 91 HA2 -0.02 0.11 0.37 -0.51 4.01 3.96 1r88A1 GLY 91 HA3 -0.02 0.08 0.49 -0.51 4.01 4.05 1r88A1 ILE 92 H -0.04 0.03 -0.15 -0.55 8.25 7.54 1r88A1 ILE 92 HA 0.03 0.23 0.63 -0.75 4.18 4.31 1r88A1 ILE 92 HB 0.01 0.07 -0.07 -0.04 1.89 1.86 1r88A1 ILE 92 HG12 -0.07 -0.04 -0.17 -0.04 1.49 1.17 1r88A1 ILE 92 HG13 -0.06 -0.00 -0.26 -0.04 1.21 0.84 1r88A1 ILE 92 HG23 -0.03 0.01 -0.31 -0.04 0.93 0.56 1r88A1 ILE 92 HD13 -0.13 -0.02 -0.19 -0.04 0.88 0.50 1r88A1 SER 93 H 0.08 0.68 0.17 -0.55 8.46 8.84 1r88A1 SER 93 HA -0.06 0.17 0.75 -0.75 4.49 4.59 1r88A1 SER 93 HB2 0.20 0.01 -0.12 -0.04 3.95 4.01 1r88A1 SER 93 HB3 0.22 0.00 -0.01 -0.04 3.93 4.11 1r88A1 VAL 94 H -0.11 0.53 0.29 -0.55 8.24 8.40 1r88A1 VAL 94 HA -0.03 0.23 0.93 -0.75 4.13 4.50 1r88A1 VAL 94 HB -0.12 -0.14 0.08 -0.04 2.12 1.90 1r88A1 VAL 94 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 1r88A1 VAL 94 HG23 -0.10 0.04 -0.23 -0.04 0.95 0.61 1r88A1 VAL 95 H -0.02 0.63 0.26 -0.55 8.24 8.56 1r88A1 VAL 95 HA 0.05 0.28 0.96 -0.75 4.13 4.66 1r88A1 VAL 95 HB -0.20 0.03 0.00 -0.04 2.12 1.91 1r88A1 VAL 95 HG13 -0.53 -0.01 -0.17 -0.04 0.97 0.21 1r88A1 VAL 95 HG23 0.13 -0.00 -0.32 -0.04 0.95 0.72 1r88A1 ALA 96 H -0.02 0.57 0.16 -0.55 8.40 8.56 1r88A1 ALA 96 HA -0.04 0.31 1.08 -0.75 4.34 4.93 1r88A1 ALA 96 HB3 -0.02 -0.06 0.03 -0.04 1.41 1.32 1r88A1 PRO 97 HA 0.14 0.24 0.79 -0.51 4.44 5.10 1r88A1 PRO 97 HB2 0.56 0.05 -0.06 -0.04 2.28 2.79 1r88A1 PRO 97 HB3 0.39 0.05 0.03 -0.04 2.02 2.44 1r88A1 PRO 97 HG2 0.10 -0.05 0.07 -0.04 2.03 2.10 1r88A1 PRO 97 HG3 0.16 0.07 -0.01 -0.04 2.03 2.21 1r88A1 PRO 97 HD2 -0.03 0.33 0.28 -0.04 3.68 4.22 1r88A1 PRO 97 HD3 -0.11 0.14 -0.10 -0.04 3.65 3.54 1r88A1 ALA 98 H 0.15 0.81 0.33 -0.55 8.40 9.14 1r88A1 ALA 98 HA 0.10 -0.06 0.72 -0.75 4.34 4.34 1r88A1 ALA 98 HB3 0.07 -0.02 -0.33 -0.04 1.41 1.09 1r88A1 GLY 99 H 0.06 0.34 0.11 -0.55 8.43 8.40 1r88A1 GLY 99 HA2 0.07 -0.03 0.37 -0.51 4.01 3.92 1r88A1 GLY 99 HA3 0.18 0.23 0.55 -0.51 4.01 4.47 1r88A1 GLY 100 H -0.11 0.02 -0.20 -0.55 8.43 7.60 1r88A1 GLY 100 HA2 -0.34 0.25 0.40 -0.51 4.01 3.81 1r88A1 GLY 100 HA3 -1.14 -0.04 0.21 -0.51 4.01 2.53 1r88A1 ALA 101 H -0.12 0.20 -0.46 -0.55 8.40 7.47 1r88A1 ALA 101 HA -0.35 -0.05 0.43 -0.75 4.34 3.62 1r88A1 ALA 101 HB3 -0.15 0.07 0.09 -0.04 1.41 1.39 1r88A1 TYR 102 H -0.46 0.30 0.38 -0.55 8.29 7.96 1r88A1 TYR 102 HA 0.22 -0.13 0.41 -0.75 4.56 4.30 1r88A1 TYR 102 HB2 -0.01 0.19 -0.12 -0.04 3.06 3.08 1r88A1 TYR 102 HB3 0.09 -0.03 0.15 -0.04 2.98 3.15 1r88A1 TYR 102 HD2 0.08 0.01 -0.03 -0.04 7.15 7.16 1r88A1 TYR 102 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.81 1r88A1 SER 103 H -0.21 -0.07 -0.01 -0.55 8.46 7.62 1r88A1 SER 103 HA 0.30 0.26 0.87 -0.75 4.49 5.16 1r88A1 SER 103 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 1r88A1 SER 103 HB3 -0.22 0.25 -0.30 -0.04 3.93 3.62 1r88A1 MET 104 H -0.20 -0.03 0.07 -0.55 8.47 7.77 1r88A1 MET 104 HA -0.14 -0.04 0.27 -0.75 4.52 3.85 1r88A1 MET 104 HB2 -0.32 0.21 -0.01 -0.04 2.15 1.99 1r88A1 MET 104 HB3 -0.23 0.06 0.14 -0.04 2.03 1.95 1r88A1 MET 104 HG2 -0.10 -0.08 -0.15 -0.04 2.63 2.25 1r88A1 MET 104 HG3 -0.62 0.04 -0.10 -0.04 2.56 1.84 1r88A1 MET 104 HE3 -0.53 0.03 0.00 -0.04 2.10 1.56 1r88A1 TYR 105 H -0.51 -0.01 -0.50 -0.55 8.29 6.73 1r88A1 TYR 105 HA -0.06 0.00 0.13 -0.75 4.56 3.88 1r88A1 TYR 105 HB2 0.07 0.07 -0.17 -0.04 3.06 2.98 1r88A1 TYR 105 HB3 0.12 0.07 0.07 -0.04 2.98 3.20 1r88A1 TYR 105 HD2 -0.41 0.04 -0.24 -0.04 7.15 6.49 1r88A1 TYR 105 HE2 -0.65 0.15 -0.11 -0.04 6.85 6.20 1r88A1 THR 106 H 0.40 0.34 -0.32 -0.55 8.28 8.16 1r88A1 THR 106 HA 0.50 0.15 0.73 -0.75 4.39 5.02 1r88A1 THR 106 HB 0.59 0.15 -0.23 -0.04 4.32 4.79 1r88A1 THR 106 HG23 -0.15 0.07 -0.28 -0.04 1.22 0.83 1r88A1 ASN 107 H 0.43 0.22 0.11 -0.55 8.53 8.75 1r88A1 ASN 107 HA 0.37 0.10 0.92 -0.75 4.76 5.39 1r88A1 ASN 107 HB2 0.32 0.04 0.11 -0.04 2.88 3.31 1r88A1 ASN 107 HB3 0.26 0.17 -0.02 -0.04 2.79 3.16 1r88A1 ASN 107 HD21 0.19 -0.03 -0.06 -0.04 7.03 7.09 1r88A1 ASN 107 HD22 0.21 0.12 -0.03 -0.04 7.74 8.00 1r88A1 TRP 108 H 0.48 0.66 0.40 -0.55 7.97 8.96 1r88A1 TRP 108 HA -0.01 0.19 0.90 -0.75 4.62 4.95 1r88A1 TRP 108 HB2 0.03 0.24 0.33 -0.04 3.23 3.79 1r88A1 TRP 108 HB3 -0.02 -0.10 0.10 -0.04 3.23 3.18 1r88A1 TRP 108 HD1 0.05 0.09 -0.23 -0.04 7.22 7.09 1r88A1 TRP 108 HE1 -0.13 0.28 0.07 -0.04 10.20 10.38 1r88A1 TRP 108 HE3 -0.06 0.01 -0.35 -0.04 7.59 7.15 1r88A1 TRP 108 HZ2 -0.15 -0.01 -0.13 -0.04 7.44 7.11 1r88A1 TRP 108 HZ3 -0.07 0.04 -0.15 -0.04 7.13 6.91 1r88A1 TRP 108 HH2 -0.09 -0.07 -0.24 -0.04 7.19 6.75 1r88A1 GLU 109 H 0.08 0.49 0.29 -0.55 8.60 8.91 1r88A1 GLU 109 HA 0.16 0.06 0.38 -0.75 4.29 4.14 1r88A1 GLU 109 HB2 0.07 -0.03 -0.07 -0.04 2.09 2.02 1r88A1 GLU 109 HB3 0.10 -0.05 -0.02 -0.04 1.99 1.98 1r88A1 GLU 109 HG2 0.15 -0.02 -0.01 -0.04 2.34 2.42 1r88A1 GLU 109 HG3 0.15 0.21 0.06 -0.04 2.34 2.73 1r88A1 GLN 110 H 0.23 0.42 -0.04 -0.55 8.47 8.53 1r88A1 GLN 110 HA 0.11 0.21 0.84 -0.75 4.36 4.77 1r88A1 GLN 110 HB2 0.16 -0.05 0.11 -0.04 2.15 2.33 1r88A1 GLN 110 HB3 0.10 -0.02 0.17 -0.04 2.02 2.23 1r88A1 GLN 110 HG2 0.09 -0.05 -0.25 -0.04 2.40 2.15 1r88A1 GLN 110 HG3 0.08 -0.07 -0.05 -0.04 2.39 2.31 1r88A1 GLN 110 HE21 0.06 0.01 -0.04 -0.04 6.97 6.95 1r88A1 GLN 110 HE22 0.06 -0.05 -0.09 -0.04 7.69 7.57 1r88A1 ASP 111 H 0.24 0.30 -0.27 -0.55 8.40 8.13 1r88A1 ASP 111 HA 0.03 0.13 0.81 -0.75 4.63 4.83 1r88A1 ASP 111 HB2 0.04 0.02 -0.12 -0.04 2.71 2.61 1r88A1 ASP 111 HB3 -0.09 0.02 0.15 -0.04 2.70 2.74 1r88A1 GLY 112 H 0.01 0.19 0.04 -0.55 8.43 8.13 1r88A1 GLY 112 HA2 0.03 0.15 0.39 -0.51 4.01 4.06 1r88A1 GLY 112 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 1r88A1 SER 113 H -0.08 -0.00 -0.21 -0.55 8.46 7.63 1r88A1 SER 113 HA -0.12 0.29 0.71 -0.75 4.49 4.62 1r88A1 SER 113 HB2 -0.10 0.04 0.13 -0.04 3.95 3.98 1r88A1 SER 113 HB3 -0.08 0.00 0.07 -0.04 3.93 3.88 1r88A1 LYS 114 H -0.11 0.36 -0.50 -0.55 8.42 7.61 1r88A1 LYS 114 HA -0.04 0.15 0.82 -0.75 4.32 4.48 1r88A1 LYS 114 HB2 -0.65 -0.01 0.20 -0.04 1.87 1.36 1r88A1 LYS 114 HB3 -0.28 0.00 0.14 -0.04 1.79 1.62 1r88A1 LYS 114 HG2 -0.09 0.07 -0.05 -0.04 1.46 1.36 1r88A1 LYS 114 HG3 -0.36 -0.07 -0.33 -0.04 1.46 0.66 1r88A1 LYS 114 HD2 -1.90 -0.09 -0.01 -0.04 1.69 -0.35 1r88A1 LYS 114 HD3 -1.18 -0.03 0.05 -0.04 1.68 0.47 1r88A1 LYS 114 HE2 -0.27 0.12 -0.09 -0.04 2.99 2.71 1r88A1 LYS 114 HE3 -0.40 -0.06 -0.06 -0.04 2.99 2.43 1r88A1 GLN 115 H -0.28 0.24 -0.24 -0.55 8.47 7.65 1r88A1 GLN 115 HA 0.19 0.09 0.86 -0.75 4.36 4.74 1r88A1 GLN 115 HB2 -0.07 -0.03 -0.07 -0.04 2.15 1.95 1r88A1 GLN 115 HB3 0.07 -0.11 0.10 -0.04 2.02 2.04 1r88A1 GLN 115 HG2 0.00 0.08 -0.36 -0.04 2.40 2.07 1r88A1 GLN 115 HG3 0.02 0.17 -0.05 -0.04 2.39 2.49 1r88A1 GLN 115 HE21 0.19 0.40 0.10 -0.04 6.97 7.62 1r88A1 GLN 115 HE22 0.11 0.17 0.01 -0.04 7.69 7.93 1r88A1 TRP 116 H 0.47 0.59 -0.33 -0.55 7.97 8.16 1r88A1 TRP 116 HA 0.28 0.07 0.24 -0.75 4.62 4.45 1r88A1 TRP 116 HB2 0.27 0.06 -0.34 -0.04 3.23 3.19 1r88A1 TRP 116 HB3 0.39 0.07 -0.20 -0.04 3.23 3.44 1r88A1 TRP 116 HD1 0.02 0.08 -0.04 -0.04 7.22 7.24 1r88A1 TRP 116 HE1 -0.11 0.16 -0.02 -0.04 10.20 10.20 1r88A1 TRP 116 HE3 0.43 -0.03 -0.06 -0.04 7.59 7.90 1r88A1 TRP 116 HZ2 -0.06 0.17 -0.43 -0.04 7.44 7.08 1r88A1 TRP 116 HZ3 0.30 0.01 -0.12 -0.04 7.13 7.28 1r88A1 TRP 116 HH2 0.01 0.30 -0.20 -0.04 7.19 7.26 1r88A1 ASP 117 H 0.42 0.02 -0.52 -0.55 8.40 7.77 1r88A1 ASP 117 HA 0.35 0.24 0.54 -0.75 4.63 4.99 1r88A1 ASP 117 HB2 0.40 -0.07 0.10 -0.04 2.71 3.11 1r88A1 ASP 117 HB3 0.32 -0.04 -0.02 -0.04 2.70 2.92 1r88A1 THR 118 H 0.22 0.07 -0.32 -0.55 8.28 7.70 1r88A1 THR 118 HA 0.10 0.15 0.40 -0.75 4.39 4.30 1r88A1 THR 118 HB 0.11 0.10 0.06 -0.04 4.32 4.55 1r88A1 THR 118 HG23 0.08 -0.00 -0.07 -0.04 1.22 1.18 1r88A1 PHE 119 H 0.22 0.39 -0.15 -0.55 8.34 8.25 1r88A1 PHE 119 HA -0.01 -0.05 0.44 -0.75 4.62 4.25 1r88A1 PHE 119 HB2 -0.24 0.01 0.07 -0.04 3.15 2.94 1r88A1 PHE 119 HB3 -0.10 0.03 0.08 -0.04 3.06 3.03 1r88A1 PHE 119 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1r88A1 PHE 119 HE2 -0.03 0.09 -0.17 -0.04 7.38 7.22 1r88A1 PHE 119 HZ -0.16 0.02 -0.10 -0.04 7.32 7.04 1r88A1 LEU 120 H 0.31 0.57 -0.15 -0.55 8.37 8.55 1r88A1 LEU 120 HA 0.05 0.02 0.30 -0.75 4.35 3.96 1r88A1 LEU 120 HB2 0.29 0.13 0.08 -0.04 1.64 2.10 1r88A1 LEU 120 HB3 0.29 0.01 -0.00 -0.04 1.64 1.89 1r88A1 LEU 120 HG 0.77 -0.02 0.05 -0.04 1.64 2.39 1r88A1 LEU 120 HD13 0.26 -0.00 -0.07 -0.04 0.93 1.07 1r88A1 LEU 120 HD23 0.39 -0.02 -0.07 -0.04 0.89 1.15 1r88A1 SER 121 H 0.08 0.31 -0.32 -0.55 8.46 7.99 1r88A1 SER 121 HA 0.10 0.19 0.67 -0.75 4.49 4.68 1r88A1 SER 121 HB2 -0.80 -0.01 0.11 -0.04 3.95 3.22 1r88A1 SER 121 HB3 -0.21 -0.04 0.07 -0.04 3.93 3.72 1r88A1 ALA 122 H -0.03 0.12 -0.32 -0.55 8.40 7.62 1r88A1 ALA 122 HA -0.03 0.21 0.88 -0.75 4.34 4.64 1r88A1 ALA 122 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1r88A1 GLU 123 H -0.01 0.38 0.28 -0.55 8.60 8.70 1r88A1 GLU 123 HA 0.04 0.03 0.28 -0.75 4.29 3.89 1r88A1 GLU 123 HB2 0.10 -0.02 0.23 -0.04 2.09 2.35 1r88A1 GLU 123 HB3 0.14 0.09 0.10 -0.04 1.99 2.28 1r88A1 GLU 123 HG2 0.08 0.02 0.03 -0.04 2.34 2.43 1r88A1 GLU 123 HG3 0.07 0.08 0.01 -0.04 2.34 2.46 1r88A1 LEU 124 H -0.41 0.70 0.07 -0.55 8.37 8.18 1r88A1 LEU 124 HA -0.23 0.01 0.49 -0.75 4.35 3.86 1r88A1 LEU 124 HB2 -1.53 -0.08 -0.01 -0.04 1.64 -0.02 1r88A1 LEU 124 HB3 -0.36 0.18 0.08 -0.04 1.64 1.50 1r88A1 LEU 124 HG -0.26 0.05 -0.26 -0.04 1.64 1.13 1r88A1 LEU 124 HD13 -0.20 -0.03 -0.05 -0.04 0.93 0.61 1r88A1 LEU 124 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.35 1r88A1 PRO 125 HA 0.02 0.03 0.46 -0.51 4.44 4.44 1r88A1 PRO 125 HB2 -0.06 0.14 -0.03 -0.04 2.28 2.29 1r88A1 PRO 125 HB3 -0.15 0.07 0.06 -0.04 2.02 1.96 1r88A1 PRO 125 HG2 -0.05 0.09 -0.23 -0.04 2.03 1.80 1r88A1 PRO 125 HG3 -0.09 0.15 -0.22 -0.04 2.03 1.82 1r88A1 PRO 125 HD2 -0.08 -0.16 -0.44 -0.04 3.68 2.96 1r88A1 PRO 125 HD3 0.10 0.26 -0.04 -0.04 3.65 3.94 1r88A1 ASP 126 H 0.01 0.54 -0.32 -0.55 8.40 8.08 1r88A1 ASP 126 HA 0.00 0.08 0.51 -0.75 4.63 4.47 1r88A1 ASP 126 HB2 0.04 0.10 0.11 -0.04 2.71 2.92 1r88A1 ASP 126 HB3 0.02 -0.09 -0.01 -0.04 2.70 2.58 1r88A1 TRP 127 H 0.19 0.50 -0.12 -0.55 7.97 7.99 1r88A1 TRP 127 HA -0.05 0.01 0.49 -0.75 4.62 4.31 1r88A1 TRP 127 HB2 -0.04 0.15 0.21 -0.04 3.23 3.51 1r88A1 TRP 127 HB3 -0.09 0.08 0.17 -0.04 3.23 3.35 1r88A1 TRP 127 HD1 -0.01 0.01 0.06 -0.04 7.22 7.24 1r88A1 TRP 127 HE1 -0.01 -0.01 0.04 -0.04 10.20 10.17 1r88A1 TRP 127 HE3 -0.16 0.09 -0.39 -0.04 7.59 7.09 1r88A1 TRP 127 HZ2 -0.02 0.00 -0.03 -0.04 7.44 7.35 1r88A1 TRP 127 HZ3 -0.26 0.00 -0.13 -0.04 7.13 6.71 1r88A1 TRP 127 HH2 -0.06 -0.01 -0.08 -0.04 7.19 7.00 1r88A1 LEU 128 H 0.17 0.61 -0.14 -0.55 8.37 8.46 1r88A1 LEU 128 HA -0.01 -0.04 0.38 -0.75 4.35 3.93 1r88A1 LEU 128 HB2 0.02 0.17 0.06 -0.04 1.64 1.85 1r88A1 LEU 128 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.48 1r88A1 LEU 128 HG 0.18 0.04 -0.02 -0.04 1.64 1.80 1r88A1 LEU 128 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1r88A1 LEU 128 HD23 -0.27 -0.03 -0.08 -0.04 0.89 0.48 1r88A1 ALA 129 H -0.03 0.46 -0.33 -0.55 8.40 7.96 1r88A1 ALA 129 HA -0.05 0.21 0.53 -0.75 4.34 4.28 1r88A1 ALA 129 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1r88A1 ALA 130 H -0.18 0.40 -0.25 -0.55 8.40 7.83 1r88A1 ALA 130 HA -0.15 0.07 0.44 -0.75 4.34 3.95 1r88A1 ALA 130 HB3 -0.21 -0.01 0.11 -0.04 1.41 1.26 1r88A1 ASN 131 H -0.48 0.24 -0.16 -0.55 8.53 7.58 1r88A1 ASN 131 HA -0.40 0.18 0.88 -0.75 4.76 4.66 1r88A1 ASN 131 HB2 -2.08 0.14 0.05 -0.04 2.88 0.95 1r88A1 ASN 131 HB3 -1.05 -0.08 0.03 -0.04 2.79 1.65 1r88A1 ASN 131 HD21 -0.85 -0.07 -0.01 -0.04 7.03 6.06 1r88A1 ASN 131 HD22 -1.88 0.29 0.14 -0.04 7.74 6.26 1r88A1 ARG 132 H -0.28 0.33 0.05 -0.55 8.46 8.01 1r88A1 ARG 132 HA -0.08 0.16 0.82 -0.75 4.34 4.48 1r88A1 ARG 132 HB2 -0.21 0.05 0.10 -0.04 1.90 1.79 1r88A1 ARG 132 HB3 -0.01 -0.05 0.15 -0.04 1.80 1.85 1r88A1 ARG 132 HG2 -0.21 -0.04 -0.42 -0.04 1.67 0.95 1r88A1 ARG 132 HG3 -0.32 -0.06 -0.07 -0.04 1.67 1.18 1r88A1 ARG 132 HD2 0.27 -0.06 0.02 -0.04 3.22 3.41 1r88A1 ARG 132 HD3 0.03 0.17 0.09 -0.04 3.22 3.47 1r88A1 GLY 133 H -0.12 0.14 -0.08 -0.55 8.43 7.82 1r88A1 GLY 133 HA2 -0.06 0.11 0.30 -0.51 4.01 3.85 1r88A1 GLY 133 HA3 -0.03 -0.04 0.25 -0.51 4.01 3.68 1r88A1 LEU 134 H -0.03 0.24 -0.26 -0.55 8.37 7.78 1r88A1 LEU 134 HA 0.01 0.02 0.66 -0.75 4.35 4.29 1r88A1 LEU 134 HB2 0.05 -0.09 -0.23 -0.04 1.64 1.33 1r88A1 LEU 134 HB3 0.17 0.23 0.09 -0.04 1.64 2.08 1r88A1 LEU 134 HG 0.02 -0.07 -0.15 -0.04 1.64 1.40 1r88A1 LEU 134 HD13 0.19 -0.03 -0.14 -0.04 0.93 0.90 1r88A1 LEU 134 HD23 0.19 0.02 -0.15 -0.04 0.89 0.91 1r88A1 ALA 135 H -0.09 0.42 0.30 -0.55 8.40 8.49 1r88A1 ALA 135 HA -0.05 0.03 0.58 -0.75 4.34 4.14 1r88A1 ALA 135 HB3 -0.26 -0.00 0.10 -0.04 1.41 1.20 1r88A1 PRO 136 HA 0.06 0.10 0.49 -0.51 4.44 4.59 1r88A1 PRO 136 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1r88A1 PRO 136 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1r88A1 PRO 136 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1r88A1 PRO 136 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1r88A1 PRO 136 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 1r88A1 PRO 136 HD3 -0.02 0.13 0.21 -0.04 3.65 3.94 1r88A1 GLY 137 H -0.04 0.06 -0.08 -0.55 8.43 7.84 1r88A1 GLY 137 HA2 -0.05 0.21 0.97 -0.51 4.01 4.64 1r88A1 GLY 137 HA3 -0.08 0.20 0.38 -0.51 4.01 4.00 1r88A1 GLY 138 H -0.14 0.25 -0.04 -0.55 8.43 7.95 1r88A1 GLY 138 HA2 -0.15 0.01 0.30 -0.51 4.01 3.66 1r88A1 GLY 138 HA3 -0.31 0.07 0.48 -0.51 4.01 3.74 1r88A1 HIS 139 H -0.16 0.45 0.01 -0.55 8.41 8.16 1r88A1 HIS 139 HA 0.01 0.11 0.69 -0.75 4.63 4.69 1r88A1 HIS 139 HB2 -0.38 0.09 0.09 -0.04 3.26 3.02 1r88A1 HIS 139 HB3 -0.06 0.04 0.20 -0.04 3.20 3.34 1r88A1 HIS 139 HD2 -0.34 0.13 0.03 -0.04 6.97 6.75 1r88A1 HIS 139 HE1 0.04 0.10 0.10 -0.04 7.75 7.95 1r88A1 ALA 140 H 0.16 0.67 0.47 -0.55 8.40 9.16 1r88A1 ALA 140 HA 0.24 0.23 1.02 -0.75 4.34 5.08 1r88A1 ALA 140 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 1r88A1 ALA 141 H 0.10 0.72 0.33 -0.55 8.40 9.01 1r88A1 ALA 141 HA -0.10 0.18 0.90 -0.75 4.34 4.57 1r88A1 ALA 141 HB3 -0.55 0.01 0.12 -0.04 1.41 0.95 1r88A1 VAL 142 H -0.15 0.82 0.36 -0.55 8.24 8.72 1r88A1 VAL 142 HA -0.07 0.26 1.00 -0.75 4.13 4.57 1r88A1 VAL 142 HB -0.33 -0.01 -0.03 -0.04 2.12 1.70 1r88A1 VAL 142 HG13 -0.25 -0.03 -0.22 -0.04 0.97 0.42 1r88A1 VAL 142 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.58 1r88A1 GLY 143 H -0.05 0.53 0.23 -0.55 8.43 8.59 1r88A1 GLY 143 HA2 0.24 0.09 0.61 -0.51 4.01 4.43 1r88A1 GLY 143 HA3 -0.00 0.06 0.06 -0.51 4.01 3.61 1r88A1 ALA 144 H -0.03 0.45 0.11 -0.55 8.40 8.38 1r88A1 ALA 144 HA -0.54 0.39 0.97 -0.75 4.34 4.40 1r88A1 ALA 144 HB3 -1.99 -0.01 -0.04 -0.04 1.41 -0.67 1r88A1 ALA 145 H -0.29 0.63 0.11 -0.55 8.40 8.30 1r88A1 ALA 145 HA 0.26 0.39 0.51 -0.75 4.34 4.74 1r88A1 ALA 145 HB3 0.15 -0.00 0.24 -0.04 1.41 1.76 1r88A1 GLN 146 H -0.63 0.11 0.32 -0.55 8.47 7.73 1r88A1 GLN 146 HA -0.22 0.07 0.55 -0.75 4.36 4.01 1r88A1 GLN 146 HB2 -0.56 -0.06 0.08 -0.04 2.15 1.57 1r88A1 GLN 146 HB3 -2.39 -0.02 0.16 -0.04 2.02 -0.27 1r88A1 GLN 146 HG2 -0.69 -0.18 -0.18 -0.04 2.40 1.31 1r88A1 GLN 146 HG3 -0.21 0.29 -0.18 -0.04 2.39 2.25 1r88A1 GLN 146 HE21 -0.66 0.41 -0.02 -0.04 6.97 6.66 1r88A1 GLN 146 HE22 -0.35 0.15 -0.33 -0.04 7.69 7.11 1r88A1 GLY 147 H -0.10 0.53 -0.16 -0.55 8.43 8.16 1r88A1 GLY 147 HA2 0.08 0.07 0.33 -0.51 4.01 3.98 1r88A1 GLY 147 HA3 0.02 0.21 0.06 -0.51 4.01 3.79 1r88A1 GLY 148 H -0.03 0.11 -0.99 -0.55 8.43 6.97 1r88A1 GLY 148 HA2 -0.04 0.23 0.50 -0.51 4.01 4.20 1r88A1 GLY 148 HA3 0.00 -0.04 0.08 -0.51 4.01 3.54 1r88A1 TYR 149 H 0.23 0.29 -0.21 -0.55 8.29 8.05 1r88A1 TYR 149 HA 0.10 0.03 0.28 -0.75 4.56 4.22 1r88A1 TYR 149 HB2 0.24 0.07 0.04 -0.04 3.06 3.38 1r88A1 TYR 149 HB3 0.12 0.03 0.13 -0.04 2.98 3.22 1r88A1 TYR 149 HD2 0.22 0.03 -0.04 -0.04 7.15 7.33 1r88A1 TYR 149 HE2 0.37 0.14 0.00 -0.04 6.85 7.32 1r88A1 GLY 150 H 0.15 0.38 -0.37 -0.55 8.43 8.05 1r88A1 GLY 150 HA2 -0.13 0.12 0.19 -0.51 4.01 3.68 1r88A1 GLY 150 HA3 0.08 0.02 0.17 -0.51 4.01 3.78 1r88A1 ALA 151 H -0.12 0.42 -0.39 -0.55 8.40 7.76 1r88A1 ALA 151 HA -0.25 0.04 0.32 -0.75 4.34 3.70 1r88A1 ALA 151 HB3 -0.13 0.04 -0.10 -0.04 1.41 1.18 1r88A1 MET 152 H -0.18 0.38 -0.30 -0.55 8.47 7.82 1r88A1 MET 152 HA -0.16 0.08 0.34 -0.75 4.52 4.02 1r88A1 MET 152 HB2 -0.21 0.04 0.01 -0.04 2.15 1.95 1r88A1 MET 152 HB3 -0.20 0.02 0.01 -0.04 2.03 1.83 1r88A1 MET 152 HG2 -0.60 -0.08 -0.10 -0.04 2.63 1.81 1r88A1 MET 152 HG3 -0.13 0.01 -0.08 -0.04 2.56 2.31 1r88A1 MET 152 HE3 -0.28 -0.02 -0.16 -0.04 2.10 1.60 1r88A1 ALA 153 H -0.34 0.55 -0.16 -0.55 8.40 7.90 1r88A1 ALA 153 HA -0.20 0.01 0.41 -0.75 4.34 3.80 1r88A1 ALA 153 HB3 -0.20 0.02 0.04 -0.04 1.41 1.22 1r88A1 LEU 154 H -0.11 0.50 -0.23 -0.55 8.37 7.99 1r88A1 LEU 154 HA 0.30 -0.01 0.36 -0.75 4.35 4.25 1r88A1 LEU 154 HB2 -0.36 0.11 0.12 -0.04 1.64 1.47 1r88A1 LEU 154 HB3 -0.39 0.01 -0.08 -0.04 1.64 1.13 1r88A1 LEU 154 HG 0.02 0.10 0.04 -0.04 1.64 1.76 1r88A1 LEU 154 HD13 -0.29 -0.03 -0.13 -0.04 0.93 0.44 1r88A1 LEU 154 HD23 0.23 -0.02 -0.06 -0.04 0.89 1.01 1r88A1 ALA 155 H -0.10 0.37 -0.26 -0.55 8.40 7.86 1r88A1 ALA 155 HA 0.17 0.15 0.31 -0.75 4.34 4.22 1r88A1 ALA 155 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 1r88A1 ALA 156 H -0.19 0.33 -0.33 -0.55 8.40 7.66 1r88A1 ALA 156 HA -0.17 0.01 0.27 -0.75 4.34 3.70 1r88A1 ALA 156 HB3 -0.65 0.01 0.05 -0.04 1.41 0.77 1r88A1 PHE 157 H -0.21 0.41 -0.21 -0.55 8.34 7.77 1r88A1 PHE 157 HA -0.16 0.11 0.62 -0.75 4.62 4.44 1r88A1 PHE 157 HB2 -0.29 0.06 0.02 -0.04 3.15 2.90 1r88A1 PHE 157 HB3 -0.34 -0.08 0.09 -0.04 3.06 2.70 1r88A1 PHE 157 HD2 -0.10 0.04 -0.05 -0.04 7.28 7.13 1r88A1 PHE 157 HE2 -0.23 -0.02 -0.14 -0.04 7.38 6.95 1r88A1 PHE 157 HZ 0.04 -0.10 -0.35 -0.04 7.32 6.87 1r88A1 HIS 158 H 0.10 0.32 -0.39 -0.55 8.41 7.90 1r88A1 HIS 158 HA 0.10 0.09 0.78 -0.75 4.63 4.84 1r88A1 HIS 158 HB2 0.28 0.17 0.24 -0.04 3.26 3.91 1r88A1 HIS 158 HB3 0.12 -0.09 0.21 -0.04 3.20 3.39 1r88A1 HIS 158 HD2 0.24 0.00 -0.01 -0.04 6.97 7.16 1r88A1 HIS 158 HE1 0.10 -0.08 -0.07 -0.04 7.75 7.66 1r88A1 PRO 159 HA 0.09 0.33 0.50 -0.51 4.44 4.84 1r88A1 PRO 159 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1r88A1 PRO 159 HB3 0.02 0.13 0.11 -0.04 2.02 2.24 1r88A1 PRO 159 HG2 0.03 -0.08 0.01 -0.04 2.03 1.94 1r88A1 PRO 159 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1r88A1 PRO 159 HD2 0.05 0.08 -0.14 -0.04 3.68 3.63 1r88A1 PRO 159 HD3 0.02 0.27 -0.32 -0.04 3.65 3.57 1r88A1 ASP 160 H 0.06 0.08 -0.25 -0.55 8.40 7.75 1r88A1 ASP 160 HA -0.00 0.09 0.51 -0.75 4.63 4.47 1r88A1 ASP 160 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 1r88A1 ASP 160 HB3 0.02 -0.02 0.06 -0.04 2.70 2.73 1r88A1 ARG 161 H -0.00 0.33 -0.26 -0.55 8.46 7.98 1r88A1 ARG 161 HA -0.21 0.14 0.82 -0.75 4.34 4.34 1r88A1 ARG 161 HB2 -0.33 0.11 0.13 -0.04 1.90 1.77 1r88A1 ARG 161 HB3 -0.96 -0.02 0.06 -0.04 1.80 0.84 1r88A1 ARG 161 HG2 -0.05 -0.18 -0.01 -0.04 1.67 1.39 1r88A1 ARG 161 HG3 -0.15 0.18 0.15 -0.04 1.67 1.81 1r88A1 ARG 161 HD2 -0.19 0.04 0.08 -0.04 3.22 3.11 1r88A1 ARG 161 HD3 -0.10 0.01 -0.10 -0.04 3.22 2.98 1r88A1 PHE 162 H 0.04 0.42 0.02 -0.55 8.34 8.26 1r88A1 PHE 162 HA 0.00 0.18 0.91 -0.75 4.62 4.96 1r88A1 PHE 162 HB2 0.00 -0.01 -0.05 -0.04 3.15 3.06 1r88A1 PHE 162 HB3 -0.01 0.05 -0.07 -0.04 3.06 2.99 1r88A1 PHE 162 HD2 -0.06 0.08 -0.37 -0.04 7.28 6.89 1r88A1 PHE 162 HE2 -0.64 -0.04 -0.13 -0.04 7.38 6.53 1r88A1 PHE 162 HZ -0.37 0.15 -0.06 -0.04 7.32 7.00 1r88A1 GLY 163 H 0.07 0.39 0.11 -0.55 8.43 8.46 1r88A1 GLY 163 HA2 0.05 0.17 0.82 -0.51 4.01 4.54 1r88A1 GLY 163 HA3 0.03 0.04 0.34 -0.51 4.01 3.92 1r88A1 PHE 164 H 0.22 0.26 0.06 -0.55 8.34 8.33 1r88A1 PHE 164 HA 0.01 0.34 0.87 -0.75 4.62 5.09 1r88A1 PHE 164 HB2 -0.02 0.09 -0.15 -0.04 3.15 3.04 1r88A1 PHE 164 HB3 -0.01 -0.12 0.11 -0.04 3.06 2.99 1r88A1 PHE 164 HD2 -0.04 -0.02 -0.24 -0.04 7.28 6.95 1r88A1 PHE 164 HE2 -0.06 -0.07 -0.27 -0.04 7.38 6.95 1r88A1 PHE 164 HZ -0.20 -0.08 -0.19 -0.04 7.32 6.81 1r88A1 ALA 165 H -0.48 0.71 0.27 -0.55 8.40 8.36 1r88A1 ALA 165 HA -0.05 0.29 0.91 -0.75 4.34 4.74 1r88A1 ALA 165 HB3 -0.14 -0.03 -0.12 -0.04 1.41 1.08 1r88A1 GLY 166 H -0.00 0.67 0.42 -0.55 8.43 8.97 1r88A1 GLY 166 HA2 0.02 0.31 1.10 -0.51 4.01 4.93 1r88A1 GLY 166 HA3 0.10 -0.04 0.36 -0.51 4.01 3.91 1r88A1 SER 167 H 0.12 0.71 0.40 -0.55 8.46 9.14 1r88A1 SER 167 HA -0.00 0.16 1.05 -0.75 4.49 4.95 1r88A1 SER 167 HB2 -0.07 0.19 -0.08 -0.04 3.95 3.95 1r88A1 SER 167 HB3 -0.04 0.06 0.12 -0.04 3.93 4.03 1r88A1 MET 168 H -0.04 0.59 0.36 -0.55 8.47 8.84 1r88A1 MET 168 HA 0.44 0.35 1.06 -0.75 4.52 5.62 1r88A1 MET 168 HB2 -0.49 -0.14 0.11 -0.04 2.15 1.59 1r88A1 MET 168 HB3 0.21 -0.01 0.00 -0.04 2.03 2.19 1r88A1 MET 168 HG2 0.17 0.08 -0.14 -0.04 2.63 2.70 1r88A1 MET 168 HG3 0.06 0.03 -0.26 -0.04 2.56 2.35 1r88A1 MET 168 HE3 0.08 0.05 -0.25 -0.04 2.10 1.93 1r88A1 SER 169 H 0.34 0.67 0.33 -0.55 8.46 9.25 1r88A1 SER 169 HA 0.11 0.13 0.37 -0.75 4.49 4.35 1r88A1 SER 169 HB2 0.37 -0.06 0.06 -0.04 3.95 4.29 1r88A1 SER 169 HB3 0.31 -0.01 0.22 -0.04 3.93 4.41 1r88A1 GLY 170 H 0.06 0.20 -0.22 -0.55 8.43 7.93 1r88A1 GLY 170 HA2 0.15 0.14 0.53 -0.51 4.01 4.31 1r88A1 GLY 170 HA3 0.08 0.03 0.04 -0.51 4.01 3.65 1r88A1 PHE 171 H 0.52 0.24 0.03 -0.55 8.34 8.58 1r88A1 PHE 171 HA 0.19 0.11 0.60 -0.75 4.62 4.76 1r88A1 PHE 171 HB2 0.23 0.02 0.14 -0.04 3.15 3.49 1r88A1 PHE 171 HB3 0.20 0.00 0.02 -0.04 3.06 3.25 1r88A1 PHE 171 HD2 0.19 -0.01 -0.11 -0.04 7.28 7.31 1r88A1 PHE 171 HE2 0.20 -0.01 0.00 -0.04 7.38 7.54 1r88A1 PHE 171 HZ 0.09 0.10 -0.13 -0.04 7.32 7.34 1r88A1 LEU 172 H 0.21 0.35 -0.19 -0.55 8.37 8.19 1r88A1 LEU 172 HA 0.31 0.16 0.25 -0.75 4.35 4.33 1r88A1 LEU 172 HB2 0.19 0.07 -0.20 -0.04 1.64 1.66 1r88A1 LEU 172 HB3 -0.17 0.05 -0.02 -0.04 1.64 1.46 1r88A1 LEU 172 HG 0.05 -0.01 -0.34 -0.04 1.64 1.30 1r88A1 LEU 172 HD13 -0.36 0.02 -0.11 -0.04 0.93 0.44 1r88A1 LEU 172 HD23 -0.09 -0.01 -0.34 -0.04 0.89 0.42 1r88A1 TYR 173 H 0.39 0.04 -0.52 -0.55 8.29 7.65 1r88A1 TYR 173 HA 0.33 0.09 0.66 -0.75 4.56 4.89 1r88A1 TYR 173 HB2 0.16 0.14 -0.17 -0.04 3.06 3.16 1r88A1 TYR 173 HB3 0.02 -0.04 0.09 -0.04 2.98 3.01 1r88A1 TYR 173 HD2 -0.24 -0.00 -0.07 -0.04 7.15 6.80 1r88A1 TYR 173 HE2 -0.60 0.06 -0.09 -0.04 6.85 6.17 1r88A1 PRO 174 HA 0.33 0.03 0.23 -0.51 4.44 4.51 1r88A1 PRO 174 HB2 0.58 0.05 -0.11 -0.04 2.28 2.76 1r88A1 PRO 174 HB3 0.25 0.04 0.03 -0.04 2.02 2.31 1r88A1 PRO 174 HG2 0.47 0.04 -0.06 -0.04 2.03 2.44 1r88A1 PRO 174 HG3 0.29 0.19 -0.02 -0.04 2.03 2.45 1r88A1 PRO 174 HD2 0.54 0.07 -0.09 -0.04 3.68 4.17 1r88A1 PRO 174 HD3 0.51 0.32 -0.16 -0.04 3.65 4.28 1r88A1 SER 175 H 0.43 0.13 -0.29 -0.55 8.46 8.18 1r88A1 SER 175 HA 0.32 0.11 0.42 -0.75 4.49 4.58 1r88A1 SER 175 HB2 0.26 -0.02 -0.11 -0.04 3.95 4.04 1r88A1 SER 175 HB3 0.42 0.13 -0.42 -0.04 3.93 4.02 1r88A1 ASN 176 H -0.30 0.23 -0.49 -0.55 8.53 7.42 1r88A1 ASN 176 HA -0.63 0.06 0.36 -0.75 4.76 3.81 1r88A1 ASN 176 HB2 -2.39 0.08 0.09 -0.04 2.88 0.61 1r88A1 ASN 176 HB3 -0.57 0.02 0.06 -0.04 2.79 2.26 1r88A1 ASN 176 HD21 -0.31 0.04 0.03 -0.04 7.03 6.75 1r88A1 ASN 176 HD22 -0.71 0.09 0.07 -0.04 7.74 7.14 1r88A1 THR 177 H -0.26 0.16 0.16 -0.55 8.28 7.79 1r88A1 THR 177 HA -0.17 0.14 0.37 -0.75 4.39 3.98 1r88A1 THR 177 HB -0.14 -0.08 0.18 -0.04 4.32 4.24 1r88A1 THR 177 HG23 -0.09 0.02 -0.11 -0.04 1.22 1.00 1r88A1 THR 178 H -0.16 0.10 -0.08 -0.55 8.28 7.59 1r88A1 THR 178 HA -0.09 0.13 0.45 -0.75 4.39 4.13 1r88A1 THR 178 HB -0.05 0.02 0.02 -0.04 4.32 4.26 1r88A1 THR 178 HG23 -0.07 0.02 0.01 -0.04 1.22 1.14 1r88A1 THR 179 H -0.15 0.07 -0.36 -0.55 8.28 7.29 1r88A1 THR 179 HA 0.03 -0.00 0.35 -0.75 4.39 4.02 1r88A1 THR 179 HB -0.06 0.19 0.00 -0.04 4.32 4.41 1r88A1 THR 179 HG23 0.25 -0.03 -0.14 -0.04 1.22 1.26 1r88A1 ASN 180 H -0.16 0.65 -0.17 -0.55 8.53 8.30 1r88A1 ASN 180 HA -0.04 0.06 0.44 -0.75 4.76 4.46 1r88A1 ASN 180 HB2 -1.62 -0.10 0.07 -0.04 2.88 1.18 1r88A1 ASN 180 HB3 -0.37 0.16 0.11 -0.04 2.79 2.66 1r88A1 ASN 180 HD21 -0.26 -0.09 -0.02 -0.04 7.03 6.62 1r88A1 ASN 180 HD22 -0.26 0.25 -0.33 -0.04 7.74 7.36 1r88A1 GLY 181 H -0.18 0.32 -0.21 -0.55 8.43 7.81 1r88A1 GLY 181 HA2 -0.15 0.03 0.55 -0.51 4.01 3.94 1r88A1 GLY 181 HA3 -0.11 0.10 0.29 -0.51 4.01 3.78 1r88A1 ALA 182 H -0.04 0.38 -0.21 -0.55 8.40 7.99 1r88A1 ALA 182 HA -0.00 0.05 0.51 -0.75 4.34 4.14 1r88A1 ALA 182 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1r88A1 ILE 183 H 0.03 0.66 -0.04 -0.55 8.25 8.36 1r88A1 ILE 183 HA -0.13 0.01 0.48 -0.75 4.18 3.79 1r88A1 ILE 183 HB 0.24 0.14 0.17 -0.04 1.89 2.39 1r88A1 ILE 183 HG12 -0.28 -0.08 0.01 -0.04 1.49 1.10 1r88A1 ILE 183 HG13 0.08 0.05 0.05 -0.04 1.21 1.35 1r88A1 ILE 183 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.74 1r88A1 ILE 183 HD13 0.23 0.01 -0.04 -0.04 0.88 1.04 1r88A1 ALA 184 H 0.03 0.48 -0.19 -0.55 8.40 8.18 1r88A1 ALA 184 HA 0.06 -0.04 0.43 -0.75 4.34 4.02 1r88A1 ALA 184 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1r88A1 ALA 185 H -0.02 0.45 -0.22 -0.55 8.40 8.06 1r88A1 ALA 185 HA -0.03 0.03 0.45 -0.75 4.34 4.04 1r88A1 ALA 185 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1r88A1 GLY 186 H -0.02 0.54 -0.05 -0.55 8.43 8.35 1r88A1 GLY 186 HA2 0.10 0.02 0.48 -0.51 4.01 4.10 1r88A1 GLY 186 HA3 0.00 0.21 0.43 -0.51 4.01 4.14 1r88A1 MET 187 H -0.05 0.61 -0.10 -0.55 8.47 8.38 1r88A1 MET 187 HA -0.03 -0.03 0.55 -0.75 4.52 4.25 1r88A1 MET 187 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 1r88A1 MET 187 HB3 0.08 -0.01 -0.03 -0.04 2.03 2.02 1r88A1 MET 187 HG2 -0.14 -0.01 0.07 -0.04 2.63 2.51 1r88A1 MET 187 HG3 -0.01 -0.04 -0.07 -0.04 2.56 2.40 1r88A1 MET 187 HE3 0.28 0.00 -0.28 -0.04 2.10 2.06 1r88A1 GLN 188 H -0.03 0.39 -0.21 -0.55 8.47 8.08 1r88A1 GLN 188 HA -0.06 0.00 0.62 -0.75 4.36 4.18 1r88A1 GLN 188 HB2 -0.02 0.04 0.15 -0.04 2.15 2.27 1r88A1 GLN 188 HB3 -0.05 0.11 0.19 -0.04 2.02 2.23 1r88A1 GLN 188 HG2 -0.04 -0.04 -0.03 -0.04 2.40 2.25 1r88A1 GLN 188 HG3 -0.06 0.01 -0.19 -0.04 2.39 2.11 1r88A1 GLN 188 HE21 -0.04 0.11 -0.14 -0.04 6.97 6.86 1r88A1 GLN 188 HE22 -0.06 0.01 0.00 -0.04 7.69 7.60 1r88A1 GLN 189 H -0.09 0.42 -0.04 -0.55 8.47 8.22 1r88A1 GLN 189 HA -0.20 0.06 0.38 -0.75 4.36 3.84 1r88A1 GLN 189 HB2 -0.18 0.04 0.13 -0.04 2.15 2.10 1r88A1 GLN 189 HB3 -0.23 0.01 0.20 -0.04 2.02 1.96 1r88A1 GLN 189 HG2 -1.15 -0.02 -0.26 -0.04 2.40 0.93 1r88A1 GLN 189 HG3 -0.39 -0.01 0.02 -0.04 2.39 1.97 1r88A1 GLN 189 HE21 -0.15 -0.02 -0.02 -0.04 6.97 6.74 1r88A1 GLN 189 HE22 -0.46 -0.01 -0.04 -0.04 7.69 7.15 1r88A1 PHE 190 H -0.02 0.48 -0.01 -0.55 8.34 8.24 1r88A1 PHE 190 HA -0.09 0.14 0.65 -0.75 4.62 4.57 1r88A1 PHE 190 HB2 -0.05 0.13 0.17 -0.04 3.15 3.35 1r88A1 PHE 190 HB3 0.09 -0.07 0.06 -0.04 3.06 3.09 1r88A1 PHE 190 HD2 -0.01 0.14 0.05 -0.04 7.28 7.42 1r88A1 PHE 190 HE2 0.01 0.05 -0.22 -0.04 7.38 7.17 1r88A1 PHE 190 HZ 0.01 -0.00 -0.13 -0.04 7.32 7.16 1r88A1 GLY 191 H -0.31 0.19 -0.10 -0.55 8.43 7.66 1r88A1 GLY 191 HA2 -1.03 0.12 0.71 -0.51 4.01 3.29 1r88A1 GLY 191 HA3 -0.99 -0.02 0.34 -0.51 4.01 2.82 1r88A1 GLY 192 H -0.18 0.19 -0.14 -0.55 8.43 7.76 1r88A1 GLY 192 HA2 -0.09 0.15 0.37 -0.51 4.01 3.93 1r88A1 GLY 192 HA3 -0.09 0.02 0.42 -0.51 4.01 3.86 1r88A1 VAL 193 H -0.06 0.30 -0.13 -0.55 8.24 7.80 1r88A1 VAL 193 HA 0.02 0.21 0.91 -0.75 4.13 4.51 1r88A1 VAL 193 HB 0.18 -0.07 -0.07 -0.04 2.12 2.12 1r88A1 VAL 193 HG13 -0.08 0.09 -0.17 -0.04 0.97 0.77 1r88A1 VAL 193 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 1r88A1 ASP 194 H 0.15 0.23 0.10 -0.55 8.40 8.33 1r88A1 ASP 194 HA 0.06 0.16 0.76 -0.75 4.63 4.85 1r88A1 ASP 194 HB2 0.05 0.12 0.03 -0.04 2.71 2.87 1r88A1 ASP 194 HB3 0.10 -0.00 0.17 -0.04 2.70 2.92 1r88A1 THR 195 H 0.04 0.27 0.13 -0.55 8.28 8.17 1r88A1 THR 195 HA -0.40 0.14 0.36 -0.75 4.39 3.73 1r88A1 THR 195 HB -0.14 0.01 0.07 -0.04 4.32 4.22 1r88A1 THR 195 HG23 -0.11 0.04 -0.11 -0.04 1.22 1.00 1r88A1 ASN 196 H 0.04 0.09 -0.32 -0.55 8.53 7.78 1r88A1 ASN 196 HA 0.11 0.23 0.25 -0.75 4.76 4.59 1r88A1 ASN 196 HB2 0.04 0.02 -0.05 -0.04 2.88 2.85 1r88A1 ASN 196 HB3 0.04 0.02 -0.12 -0.04 2.79 2.70 1r88A1 ASN 196 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 1r88A1 ASN 196 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1r88A1 GLY 197 H 0.03 0.38 -0.26 -0.55 8.43 8.03 1r88A1 GLY 197 HA2 0.07 0.11 0.48 -0.51 4.01 4.16 1r88A1 GLY 197 HA3 0.18 0.11 0.24 -0.51 4.01 4.03 1r88A1 MET 198 H -0.53 0.20 -0.55 -0.55 8.47 7.04 1r88A1 MET 198 HA -1.25 0.06 0.71 -0.75 4.52 3.29 1r88A1 MET 198 HB2 -2.61 -0.04 0.03 -0.04 2.15 -0.52 1r88A1 MET 198 HB3 -1.43 0.09 0.17 -0.04 2.03 0.82 1r88A1 MET 198 HG2 -2.91 0.04 -0.22 -0.04 2.63 -0.49 1r88A1 MET 198 HG3 -2.54 0.05 -0.11 -0.04 2.56 -0.08 1r88A1 MET 198 HE3 -2.06 -0.01 -0.07 -0.04 2.10 -0.09 1r88A1 TRP 199 H -0.52 0.33 0.03 -0.55 7.97 7.27 1r88A1 TRP 199 HA -0.32 0.23 0.80 -0.75 4.62 4.58 1r88A1 TRP 199 HB2 -1.35 -0.02 -0.03 -0.04 3.23 1.80 1r88A1 TRP 199 HB3 -0.45 -0.03 -0.08 -0.04 3.23 2.63 1r88A1 TRP 199 HD1 -0.59 0.24 -0.09 -0.04 7.22 6.73 1r88A1 TRP 199 HE1 -0.65 0.02 -0.06 -0.04 10.20 9.47 1r88A1 TRP 199 HE3 -1.94 -0.08 -0.05 -0.04 7.59 5.47 1r88A1 TRP 199 HZ2 -0.11 0.05 -0.06 -0.04 7.44 7.29 1r88A1 TRP 199 HZ3 -0.42 -0.10 -0.10 -0.04 7.13 6.47 1r88A1 TRP 199 HH2 -0.74 0.02 -0.05 -0.04 7.19 6.37 1r88A1 GLY 200 H -0.00 0.16 -0.26 -0.55 8.43 7.78 1r88A1 GLY 200 HA2 0.06 0.14 0.38 -0.51 4.01 4.08 1r88A1 GLY 200 HA3 0.07 0.08 0.54 -0.51 4.01 4.19 1r88A1 ALA 201 H 0.06 0.12 0.16 -0.55 8.40 8.19 1r88A1 ALA 201 HA 0.06 0.10 0.58 -0.75 4.34 4.33 1r88A1 ALA 201 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 1r88A1 PRO 202 HA -0.30 0.04 0.26 -0.51 4.44 3.93 1r88A1 PRO 202 HB2 -0.49 0.07 -0.04 -0.04 2.28 1.77 1r88A1 PRO 202 HB3 -1.42 0.05 0.07 -0.04 2.02 0.67 1r88A1 PRO 202 HG2 -0.37 0.04 0.02 -0.04 2.03 1.68 1r88A1 PRO 202 HG3 -0.77 0.08 0.01 -0.04 2.03 1.31 1r88A1 PRO 202 HD2 -0.13 0.06 0.19 -0.04 3.68 3.76 1r88A1 PRO 202 HD3 -0.06 0.19 0.21 -0.04 3.65 3.95 1r88A1 GLN 203 H -0.10 0.06 -0.43 -0.55 8.47 7.46 1r88A1 GLN 203 HA -0.08 0.12 0.44 -0.75 4.36 4.10 1r88A1 GLN 203 HB2 -0.04 -0.01 -0.02 -0.04 2.15 2.04 1r88A1 GLN 203 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 1r88A1 GLN 203 HG2 -0.06 0.05 0.00 -0.04 2.40 2.35 1r88A1 GLN 203 HG3 -0.09 0.01 -0.02 -0.04 2.39 2.25 1r88A1 GLN 203 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.88 1r88A1 GLN 203 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 1r88A1 LEU 204 H -0.02 0.37 -0.21 -0.55 8.37 7.96 1r88A1 LEU 204 HA -0.01 0.12 0.56 -0.75 4.35 4.27 1r88A1 LEU 204 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 1r88A1 LEU 204 HB3 -0.03 0.02 0.10 -0.04 1.64 1.69 1r88A1 LEU 204 HG -0.00 -0.10 0.05 -0.04 1.64 1.55 1r88A1 LEU 204 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 1r88A1 LEU 204 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1r88A1 GLY 205 H -0.02 0.21 -0.36 -0.55 8.43 7.71 1r88A1 GLY 205 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 1r88A1 GLY 205 HA3 0.01 0.18 0.33 -0.51 4.01 4.02 1r88A1 ARG 206 H -0.13 0.15 -0.19 -0.55 8.46 7.74 1r88A1 ARG 206 HA -1.38 0.13 0.44 -0.75 4.34 2.77 1r88A1 ARG 206 HB2 -0.28 0.27 0.04 -0.04 1.90 1.89 1r88A1 ARG 206 HB3 -0.91 -0.00 0.07 -0.04 1.80 0.93 1r88A1 ARG 206 HG2 -1.74 0.02 -0.08 -0.04 1.67 -0.17 1r88A1 ARG 206 HG3 -0.48 -0.00 -0.13 -0.04 1.67 1.02 1r88A1 ARG 206 HD2 -0.99 0.01 -0.04 -0.04 3.22 2.16 1r88A1 ARG 206 HD3 -0.44 0.01 -0.04 -0.04 3.22 2.70 1r88A1 TRP 207 H 0.39 0.08 -0.22 -0.55 7.97 7.68 1r88A1 TRP 207 HA -0.06 0.14 0.50 -0.75 4.62 4.44 1r88A1 TRP 207 HB2 0.08 0.02 0.02 -0.04 3.23 3.30 1r88A1 TRP 207 HB3 0.20 -0.06 -0.11 -0.04 3.23 3.22 1r88A1 TRP 207 HD1 0.05 -0.00 -0.16 -0.04 7.22 7.07 1r88A1 TRP 207 HE1 -0.00 0.44 -0.18 -0.04 10.20 10.42 1r88A1 TRP 207 HE3 0.25 -0.04 -0.36 -0.04 7.59 7.40 1r88A1 TRP 207 HZ2 -0.16 -0.04 -0.11 -0.04 7.44 7.09 1r88A1 TRP 207 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 1r88A1 TRP 207 HH2 -0.16 -0.07 -0.02 -0.04 7.19 6.90 1r88A1 LYS 208 H 0.19 0.26 -0.29 -0.55 8.42 8.02 1r88A1 LYS 208 HA 0.31 -0.06 0.40 -0.75 4.32 4.23 1r88A1 LYS 208 HB2 0.27 0.24 0.08 -0.04 1.87 2.42 1r88A1 LYS 208 HB3 0.27 0.02 0.00 -0.04 1.79 2.05 1r88A1 LYS 208 HG2 0.24 -0.08 -0.01 -0.04 1.46 1.56 1r88A1 LYS 208 HG3 0.18 -0.08 0.02 -0.04 1.46 1.54 1r88A1 LYS 208 HD2 0.14 0.09 0.06 -0.04 1.69 1.94 1r88A1 LYS 208 HD3 0.18 0.03 0.01 -0.04 1.68 1.85 1r88A1 LYS 208 HE2 0.11 0.02 0.00 -0.04 2.99 3.08 1r88A1 LYS 208 HE3 0.16 -0.04 -0.02 -0.04 2.99 3.05 1r88A1 TRP 209 H 0.18 0.20 -0.41 -0.55 7.97 7.39 1r88A1 TRP 209 HA -0.02 0.06 0.34 -0.75 4.62 4.25 1r88A1 TRP 209 HB2 -0.53 0.18 0.08 -0.04 3.23 2.92 1r88A1 TRP 209 HB3 -0.60 0.00 -0.01 -0.04 3.23 2.57 1r88A1 TRP 209 HD1 0.04 -0.07 -0.06 -0.04 7.22 7.09 1r88A1 TRP 209 HE1 0.03 0.01 -0.05 -0.04 10.20 10.14 1r88A1 TRP 209 HE3 -0.21 0.03 -0.01 -0.04 7.59 7.35 1r88A1 TRP 209 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.38 1r88A1 TRP 209 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 1r88A1 TRP 209 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.13 1r88A1 HIS 210 H -0.09 0.24 -0.43 -0.55 8.41 7.59 1r88A1 HIS 210 HA -0.24 0.21 0.64 -0.75 4.63 4.48 1r88A1 HIS 210 HB2 -1.54 -0.02 0.02 -0.04 3.26 1.69 1r88A1 HIS 210 HB3 -0.22 -0.01 0.11 -0.04 3.20 3.04 1r88A1 HIS 210 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.81 1r88A1 HIS 210 HE1 -0.25 -0.02 -0.01 -0.04 7.75 7.43 1r88A1 ASP 211 H 0.47 0.42 -0.44 -0.55 8.40 8.30 1r88A1 ASP 211 HA 0.53 0.16 0.52 -0.75 4.63 5.09 1r88A1 ASP 211 HB2 0.38 0.18 0.04 -0.04 2.71 3.27 1r88A1 ASP 211 HB3 0.44 0.09 0.19 -0.04 2.70 3.38 1r88A1 PRO 212 HA 0.17 0.15 0.25 -0.51 4.44 4.50 1r88A1 PRO 212 HB2 0.14 0.03 -0.12 -0.04 2.28 2.29 1r88A1 PRO 212 HB3 -0.01 0.13 -0.19 -0.04 2.02 1.90 1r88A1 PRO 212 HG2 0.22 0.12 0.10 -0.04 2.03 2.44 1r88A1 PRO 212 HG3 0.04 0.05 0.00 -0.04 2.03 2.09 1r88A1 PRO 212 HD2 0.55 -0.03 0.17 -0.04 3.68 4.33 1r88A1 PRO 212 HD3 0.50 0.37 0.26 -0.04 3.65 4.73 1r88A1 TRP 213 H 0.55 0.23 -0.05 -0.55 7.97 8.16 1r88A1 TRP 213 HA 0.23 0.12 0.57 -0.75 4.62 4.79 1r88A1 TRP 213 HB2 0.13 0.13 0.08 -0.04 3.23 3.53 1r88A1 TRP 213 HB3 -0.18 -0.16 0.08 -0.04 3.23 2.93 1r88A1 TRP 213 HD1 0.05 -0.02 -0.32 -0.04 7.22 6.89 1r88A1 TRP 213 HE1 -0.11 0.12 -0.12 -0.04 10.20 10.05 1r88A1 TRP 213 HE3 -0.29 -0.01 -0.35 -0.04 7.59 6.89 1r88A1 TRP 213 HZ2 -0.07 0.01 -0.04 -0.04 7.44 7.30 1r88A1 TRP 213 HZ3 -0.04 0.02 -0.07 -0.04 7.13 7.00 1r88A1 TRP 213 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 1r88A1 VAL 214 H 0.47 0.04 -0.20 -0.55 8.24 8.01 1r88A1 VAL 214 HA 0.16 0.03 0.33 -0.75 4.13 3.90 1r88A1 VAL 214 HB 0.19 0.25 0.15 -0.04 2.12 2.67 1r88A1 VAL 214 HG13 -0.21 -0.00 -0.06 -0.04 0.97 0.66 1r88A1 VAL 214 HG23 0.47 -0.06 0.02 -0.04 0.95 1.33 1r88A1 HIS 215 H 0.22 0.33 -0.36 -0.55 8.41 8.06 1r88A1 HIS 215 HA 0.03 0.12 0.75 -0.75 4.63 4.78 1r88A1 HIS 215 HB2 0.13 0.07 0.01 -0.04 3.26 3.42 1r88A1 HIS 215 HB3 0.10 -0.04 0.14 -0.04 3.20 3.36 1r88A1 HIS 215 HD2 0.38 0.03 -0.03 -0.04 6.97 7.30 1r88A1 HIS 215 HE1 0.06 -0.05 -0.05 -0.04 7.75 7.66 1r88A1 ALA 216 H -0.12 0.38 -0.49 -0.55 8.40 7.63 1r88A1 ALA 216 HA 0.08 0.10 0.46 -0.75 4.34 4.23 1r88A1 ALA 216 HB3 -0.27 0.00 0.05 -0.04 1.41 1.16 1r88A1 SER 217 H -0.09 0.13 -0.28 -0.55 8.46 7.66 1r88A1 SER 217 HA -0.11 0.13 0.42 -0.75 4.49 4.17 1r88A1 SER 217 HB2 -0.10 0.02 0.09 -0.04 3.95 3.92 1r88A1 SER 217 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.86 1r88A1 LEU 218 H 0.02 0.26 -0.29 -0.55 8.37 7.81 1r88A1 LEU 218 HA -0.01 0.03 0.52 -0.75 4.35 4.14 1r88A1 LEU 218 HB2 -0.06 0.08 0.15 -0.04 1.64 1.78 1r88A1 LEU 218 HB3 -0.04 0.19 0.09 -0.04 1.64 1.84 1r88A1 LEU 218 HG 0.11 -0.11 0.07 -0.04 1.64 1.66 1r88A1 LEU 218 HD13 0.03 0.03 -0.02 -0.04 0.93 0.92 1r88A1 LEU 218 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 1r88A1 LEU 219 H 0.01 0.21 -0.13 -0.55 8.37 7.92 1r88A1 LEU 219 HA 0.02 0.10 0.36 -0.75 4.35 4.07 1r88A1 LEU 219 HB2 0.19 0.11 0.14 -0.04 1.64 2.03 1r88A1 LEU 219 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.73 1r88A1 LEU 219 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1r88A1 LEU 219 HD13 0.22 -0.00 -0.02 -0.04 0.93 1.08 1r88A1 LEU 219 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1r88A1 ALA 220 H -0.01 0.40 -0.19 -0.55 8.40 8.06 1r88A1 ALA 220 HA -0.10 -0.03 0.37 -0.75 4.34 3.82 1r88A1 ALA 220 HB3 -0.26 0.02 -0.09 -0.04 1.41 1.03 1r88A1 GLN 221 H -0.05 0.50 -0.07 -0.55 8.47 8.30 1r88A1 GLN 221 HA -0.04 0.08 0.46 -0.75 4.36 4.10 1r88A1 GLN 221 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 1r88A1 GLN 221 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 1r88A1 GLN 221 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 1r88A1 GLN 221 HG3 -0.06 0.07 0.08 -0.04 2.39 2.44 1r88A1 GLN 221 HE21 -0.03 -0.08 0.00 -0.04 6.97 6.82 1r88A1 GLN 221 HE22 -0.05 0.04 0.04 -0.04 7.69 7.68 1r88A1 ASN 222 H -0.02 0.49 -0.12 -0.55 8.53 8.34 1r88A1 ASN 222 HA -0.00 0.04 0.63 -0.75 4.76 4.67 1r88A1 ASN 222 HB2 -0.00 0.09 0.10 -0.04 2.88 3.02 1r88A1 ASN 222 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 1r88A1 ASN 222 HD21 -0.01 -0.11 0.05 -0.04 7.03 6.92 1r88A1 ASN 222 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.70 1r88A1 ASN 223 H -0.04 0.20 -0.67 -0.55 8.53 7.48 1r88A1 ASN 223 HA -0.08 0.04 0.28 -0.75 4.76 4.24 1r88A1 ASN 223 HB2 -0.02 -0.01 -0.25 -0.04 2.88 2.57 1r88A1 ASN 223 HB3 -0.00 0.07 0.13 -0.04 2.79 2.95 1r88A1 ASN 223 HD21 0.07 -0.07 0.03 -0.04 7.03 7.02 1r88A1 ASN 223 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 1r88A1 THR 224 H 0.01 0.17 -0.22 -0.55 8.28 7.69 1r88A1 THR 224 HA 0.01 0.15 0.46 -0.75 4.39 4.26 1r88A1 THR 224 HB 0.02 -0.12 -0.04 -0.04 4.32 4.13 1r88A1 THR 224 HG23 -0.03 0.00 -0.34 -0.04 1.22 0.82 1r88A1 ARG 225 H 0.01 0.54 0.36 -0.55 8.46 8.81 1r88A1 ARG 225 HA -0.02 0.25 0.82 -0.75 4.34 4.63 1r88A1 ARG 225 HB2 0.10 0.08 0.23 -0.04 1.90 2.26 1r88A1 ARG 225 HB3 0.11 -0.07 0.30 -0.04 1.80 2.09 1r88A1 ARG 225 HG2 0.35 -0.01 -0.03 -0.04 1.67 1.94 1r88A1 ARG 225 HG3 -0.05 -0.10 -0.23 -0.04 1.67 1.25 1r88A1 ARG 225 HD2 0.05 0.26 0.05 -0.04 3.22 3.54 1r88A1 ARG 225 HD3 0.11 0.00 0.01 -0.04 3.22 3.30 1r88A1 VAL 226 H -0.15 0.54 0.37 -0.55 8.24 8.46 1r88A1 VAL 226 HA -0.36 0.29 1.01 -0.75 4.13 4.32 1r88A1 VAL 226 HB -0.25 -0.08 -0.02 -0.04 2.12 1.73 1r88A1 VAL 226 HG13 -0.11 0.06 -0.22 -0.04 0.97 0.66 1r88A1 VAL 226 HG23 -0.61 -0.01 -0.07 -0.04 0.95 0.23 1r88A1 TRP 227 H -0.20 0.61 0.38 -0.55 7.97 8.21 1r88A1 TRP 227 HA -0.26 0.23 0.96 -0.75 4.62 4.79 1r88A1 TRP 227 HB2 -0.14 0.08 -0.11 -0.04 3.23 3.02 1r88A1 TRP 227 HB3 -0.14 -0.08 0.16 -0.04 3.23 3.13 1r88A1 TRP 227 HD1 0.05 -0.12 -0.47 -0.04 7.22 6.65 1r88A1 TRP 227 HE1 0.14 -0.07 -0.18 -0.04 10.20 10.06 1r88A1 TRP 227 HE3 0.03 0.07 -0.07 -0.04 7.59 7.58 1r88A1 TRP 227 HZ2 0.07 -0.05 -0.18 -0.04 7.44 7.24 1r88A1 TRP 227 HZ3 -0.31 0.01 -0.03 -0.04 7.13 6.76 1r88A1 TRP 227 HH2 -0.24 0.07 -0.13 -0.04 7.19 6.86 1r88A1 VAL 228 H -0.62 0.72 0.36 -0.55 8.24 8.16 1r88A1 VAL 228 HA 0.05 0.17 1.12 -0.75 4.13 4.73 1r88A1 VAL 228 HB -0.22 -0.01 0.12 -0.04 2.12 1.97 1r88A1 VAL 228 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.90 1r88A1 VAL 228 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.67 1r88A1 TRP 229 H 0.29 0.70 0.43 -0.55 7.97 8.84 1r88A1 TRP 229 HA -0.19 0.32 1.01 -0.75 4.62 5.01 1r88A1 TRP 229 HB2 0.31 0.04 -0.04 -0.04 3.23 3.50 1r88A1 TRP 229 HB3 0.20 -0.08 0.18 -0.04 3.23 3.49 1r88A1 TRP 229 HD1 0.10 0.03 -0.01 -0.04 7.22 7.30 1r88A1 TRP 229 HE1 0.10 -0.01 -0.05 -0.04 10.20 10.20 1r88A1 TRP 229 HE3 0.22 -0.20 -0.07 -0.04 7.59 7.49 1r88A1 TRP 229 HZ2 0.09 0.00 -0.03 -0.04 7.44 7.47 1r88A1 TRP 229 HZ3 0.49 -0.11 -0.04 -0.04 7.13 7.42 1r88A1 TRP 229 HH2 0.07 0.12 -0.05 -0.04 7.19 7.29 1r88A1 SER 230 H -0.76 0.62 0.24 -0.55 8.46 8.02 1r88A1 SER 230 HA -0.53 -0.05 0.52 -0.75 4.49 3.67 1r88A1 SER 230 HB2 0.03 -0.05 -0.25 -0.04 3.95 3.63 1r88A1 SER 230 HB3 0.11 0.07 0.03 -0.04 3.93 4.09 1r88A1 PRO 231 HA -0.28 0.30 0.52 -0.51 4.44 4.47 1r88A1 PRO 231 HB2 -0.11 -0.05 -0.14 -0.04 2.28 1.94 1r88A1 PRO 231 HB3 -0.18 0.14 -0.21 -0.04 2.02 1.73 1r88A1 PRO 231 HG2 -0.12 0.05 -0.11 -0.04 2.03 1.81 1r88A1 PRO 231 HG3 -0.19 -0.02 -0.27 -0.04 2.03 1.52 1r88A1 PRO 231 HD2 -0.35 0.01 0.17 -0.04 3.68 3.47 1r88A1 PRO 231 HD3 -1.94 0.07 0.04 -0.04 3.65 1.78 1r88A1 THR 232 H -0.06 0.55 0.08 -0.55 8.28 8.30 1r88A1 THR 232 HA -0.04 0.10 0.61 -0.75 4.39 4.31 1r88A1 THR 232 HB -0.04 -0.06 0.16 -0.04 4.32 4.34 1r88A1 THR 232 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 1r88A1 ASN 233 H -0.05 0.23 -0.63 -0.55 8.53 7.53 1r88A1 ASN 233 HA -0.02 0.15 0.51 -0.75 4.76 4.65 1r88A1 ASN 233 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.88 1r88A1 ASN 233 HB3 -0.01 0.17 -0.03 -0.04 2.79 2.88 1r88A1 ASN 233 HD21 0.00 0.13 -0.04 -0.04 7.03 7.08 1r88A1 ASN 233 HD22 -0.02 0.47 0.02 -0.04 7.74 8.17 1r88A1 PRO 234 HA 0.00 0.20 0.43 -0.51 4.44 4.56 1r88A1 PRO 234 HB2 0.01 -0.07 0.06 -0.04 2.28 2.24 1r88A1 PRO 234 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 1r88A1 PRO 234 HG2 0.00 0.03 -0.08 -0.04 2.03 1.95 1r88A1 PRO 234 HG3 0.00 0.07 0.01 -0.04 2.03 2.07 1r88A1 PRO 234 HD2 -0.00 0.10 0.12 -0.04 3.68 3.86 1r88A1 PRO 234 HD3 -0.01 0.21 0.13 -0.04 3.65 3.94 1r88A1 GLY 235 H -0.00 0.13 -0.37 -0.55 8.43 7.64 1r88A1 GLY 235 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1r88A1 GLY 235 HA3 -0.00 0.04 0.24 -0.51 4.01 3.77 1r88A1 ALA 236 H -0.01 0.25 0.08 -0.55 8.40 8.18 1r88A1 ALA 236 HA -0.07 0.05 0.62 -0.75 4.34 4.19 1r88A1 ALA 236 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 1r88A1 SER 237 H -0.10 0.09 -0.05 -0.55 8.46 7.85 1r88A1 SER 237 HA -0.03 0.13 0.36 -0.75 4.49 4.20 1r88A1 SER 237 HB2 -0.04 0.10 0.03 -0.04 3.95 4.00 1r88A1 SER 237 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 1r88A1 ASP 238 H -0.08 0.05 -0.20 -0.55 8.40 7.62 1r88A1 ASP 238 HA 0.00 0.30 0.85 -0.75 4.63 5.04 1r88A1 ASP 238 HB2 0.02 0.08 0.05 -0.04 2.71 2.82 1r88A1 ASP 238 HB3 -0.01 -0.10 0.22 -0.04 2.70 2.77 1r88A1 PRO 239 HA -0.07 0.03 0.45 -0.51 4.44 4.34 1r88A1 PRO 239 HB2 0.04 0.06 0.02 -0.04 2.28 2.37 1r88A1 PRO 239 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 1r88A1 PRO 239 HG2 0.09 0.09 0.09 -0.04 2.03 2.26 1r88A1 PRO 239 HG3 0.04 0.13 0.08 -0.04 2.03 2.24 1r88A1 PRO 239 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1r88A1 PRO 239 HD3 0.01 0.40 -0.08 -0.04 3.65 3.94 1r88A1 ALA 240 H -0.15 0.20 -0.16 -0.55 8.40 7.74 1r88A1 ALA 240 HA -1.25 0.12 0.42 -0.75 4.34 2.87 1r88A1 ALA 240 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 1r88A1 ALA 241 H -0.03 0.25 -0.25 -0.55 8.40 7.82 1r88A1 ALA 241 HA 0.13 -0.18 0.50 -0.75 4.34 4.03 1r88A1 ALA 241 HB3 0.16 0.06 0.12 -0.04 1.41 1.71 1r88A1 MET 242 H -0.00 0.33 -0.29 -0.55 8.47 7.96 1r88A1 MET 242 HA 0.41 0.15 0.85 -0.75 4.52 5.17 1r88A1 MET 242 HB2 0.08 0.01 0.12 -0.04 2.15 2.33 1r88A1 MET 242 HB3 0.24 -0.07 0.12 -0.04 2.03 2.29 1r88A1 MET 242 HG2 0.20 -0.02 -0.06 -0.04 2.63 2.70 1r88A1 MET 242 HG3 0.16 0.07 0.09 -0.04 2.56 2.83 1r88A1 MET 242 HE3 0.20 0.05 0.10 -0.04 2.10 2.41 1r88A1 ILE 243 H -0.21 0.36 -0.32 -0.55 8.25 7.53 1r88A1 ILE 243 HA -0.62 0.07 0.33 -0.75 4.18 3.20 1r88A1 ILE 243 HB -0.14 -0.04 0.12 -0.04 1.89 1.79 1r88A1 ILE 243 HG12 -1.20 -0.11 -0.46 -0.04 1.49 -0.33 1r88A1 ILE 243 HG13 -0.33 0.11 0.04 -0.04 1.21 0.99 1r88A1 ILE 243 HG23 -0.47 -0.00 -0.02 -0.04 0.93 0.40 1r88A1 ILE 243 HD13 -0.74 -0.01 0.01 -0.04 0.88 0.10 1r88A1 GLY 244 H -0.19 0.34 -0.26 -0.55 8.43 7.76 1r88A1 GLY 244 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 1r88A1 GLY 244 HA3 0.25 0.10 0.36 -0.51 4.01 4.21 1r88A1 GLN 245 H 0.11 0.44 -0.27 -0.55 8.47 8.21 1r88A1 GLN 245 HA 0.11 0.15 0.86 -0.75 4.36 4.72 1r88A1 GLN 245 HB2 0.23 0.10 0.02 -0.04 2.15 2.46 1r88A1 GLN 245 HB3 0.23 -0.16 0.14 -0.04 2.02 2.19 1r88A1 GLN 245 HG2 0.07 0.24 -0.33 -0.04 2.40 2.34 1r88A1 GLN 245 HG3 0.04 0.11 -0.08 -0.04 2.39 2.42 1r88A1 GLN 245 HE21 0.04 -0.05 0.04 -0.04 6.97 6.97 1r88A1 GLN 245 HE22 0.06 0.04 -0.01 -0.04 7.69 7.75 1r88A1 ALA 246 H 0.09 0.22 -0.01 -0.55 8.40 8.16 1r88A1 ALA 246 HA 0.05 0.07 0.48 -0.75 4.34 4.19 1r88A1 ALA 246 HB3 0.06 0.08 0.08 -0.04 1.41 1.58 1r88A1 ALA 247 H 0.04 0.13 -0.20 -0.55 8.40 7.82 1r88A1 ALA 247 HA -0.01 0.13 0.42 -0.75 4.34 4.12 1r88A1 ALA 247 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1r88A1 GLU 248 H 0.04 0.27 -0.32 -0.55 8.60 8.04 1r88A1 GLU 248 HA -0.00 0.08 0.55 -0.75 4.29 4.16 1r88A1 GLU 248 HB2 0.25 0.21 0.10 -0.04 2.09 2.61 1r88A1 GLU 248 HB3 0.16 -0.04 -0.03 -0.04 1.99 2.04 1r88A1 GLU 248 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.28 1r88A1 GLU 248 HG3 0.11 0.05 -0.01 -0.04 2.34 2.44 1r88A1 ALA 249 H -0.37 0.30 -0.15 -0.55 8.40 7.62 1r88A1 ALA 249 HA -0.52 0.02 0.37 -0.75 4.34 3.45 1r88A1 ALA 249 HB3 -0.74 0.02 -0.15 -0.04 1.41 0.50 1r88A1 MET 250 H -0.10 0.41 -0.27 -0.55 8.47 7.97 1r88A1 MET 250 HA -0.01 0.10 0.39 -0.75 4.52 4.25 1r88A1 MET 250 HB2 -0.03 0.08 0.01 -0.04 2.15 2.17 1r88A1 MET 250 HB3 -0.03 0.08 0.10 -0.04 2.03 2.14 1r88A1 MET 250 HG2 -0.03 -0.05 -0.27 -0.04 2.63 2.24 1r88A1 MET 250 HG3 -0.03 0.21 0.00 -0.04 2.56 2.70 1r88A1 MET 250 HE3 -0.02 -0.00 -0.16 -0.04 2.10 1.88 1r88A1 GLY 251 H -0.02 0.39 -0.19 -0.55 8.43 8.06 1r88A1 GLY 251 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 1r88A1 GLY 251 HA3 0.00 0.05 0.28 -0.51 4.01 3.83 1r88A1 ASN 252 H 0.02 0.63 -0.16 -0.55 8.53 8.48 1r88A1 ASN 252 HA 0.21 0.00 0.36 -0.75 4.76 4.58 1r88A1 ASN 252 HB2 0.05 0.23 0.22 -0.04 2.88 3.34 1r88A1 ASN 252 HB3 0.23 -0.26 -0.04 -0.04 2.79 2.68 1r88A1 ASN 252 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 1r88A1 ASN 252 HD22 0.05 -0.06 -0.05 -0.04 7.74 7.64 1r88A1 SER 253 H 0.12 0.52 -0.32 -0.55 8.46 8.24 1r88A1 SER 253 HA 0.32 0.00 0.37 -0.75 4.49 4.43 1r88A1 SER 253 HB2 0.23 0.17 0.09 -0.04 3.95 4.40 1r88A1 SER 253 HB3 0.37 -0.02 -0.09 -0.04 3.93 4.14 1r88A1 ARG 254 H 0.12 0.41 -0.19 -0.55 8.46 8.24 1r88A1 ARG 254 HA -0.25 0.06 0.47 -0.75 4.34 3.88 1r88A1 ARG 254 HB2 -0.27 0.07 0.08 -0.04 1.90 1.74 1r88A1 ARG 254 HB3 -0.03 0.07 0.16 -0.04 1.80 1.96 1r88A1 ARG 254 HG2 -0.12 -0.01 -0.03 -0.04 1.67 1.46 1r88A1 ARG 254 HG3 -0.04 -0.02 -0.26 -0.04 1.67 1.31 1r88A1 ARG 254 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.02 1r88A1 ARG 254 HD3 -0.21 -0.05 0.07 -0.04 3.22 2.99 1r88A1 MET 255 H 0.19 0.57 -0.14 -0.55 8.47 8.54 1r88A1 MET 255 HA 0.21 0.04 0.41 -0.75 4.52 4.42 1r88A1 MET 255 HB2 0.29 0.06 0.10 -0.04 2.15 2.55 1r88A1 MET 255 HB3 0.38 -0.04 -0.00 -0.04 2.03 2.32 1r88A1 MET 255 HG2 0.14 -0.01 0.01 -0.04 2.63 2.73 1r88A1 MET 255 HG3 0.11 0.15 0.05 -0.04 2.56 2.83 1r88A1 MET 255 HE3 0.04 -0.03 -0.19 -0.04 2.10 1.88 1r88A1 PHE 256 H 0.51 0.43 -0.34 -0.55 8.34 8.39 1r88A1 PHE 256 HA 0.35 0.02 0.45 -0.75 4.62 4.69 1r88A1 PHE 256 HB2 0.37 -0.02 0.00 -0.04 3.15 3.46 1r88A1 PHE 256 HB3 0.32 0.10 0.08 -0.04 3.06 3.52 1r88A1 PHE 256 HD2 0.31 -0.01 -0.20 -0.04 7.28 7.34 1r88A1 PHE 256 HE2 0.01 0.10 -0.19 -0.04 7.38 7.26 1r88A1 PHE 256 HZ -0.04 0.07 -0.09 -0.04 7.32 7.23 1r88A1 TYR 257 H 0.45 0.42 -0.28 -0.55 8.29 8.32 1r88A1 TYR 257 HA -0.33 0.04 0.40 -0.75 4.56 3.92 1r88A1 TYR 257 HB2 0.16 -0.00 0.07 -0.04 3.06 3.25 1r88A1 TYR 257 HB3 0.01 0.18 0.17 -0.04 2.98 3.30 1r88A1 TYR 257 HD2 -1.23 0.01 -0.03 -0.04 7.15 5.85 1r88A1 TYR 257 HE2 -0.24 0.01 -0.06 -0.04 6.85 6.52 1r88A1 ASN 258 H -0.03 0.37 -0.19 -0.55 8.53 8.15 1r88A1 ASN 258 HA -0.50 0.06 0.41 -0.75 4.76 3.97 1r88A1 ASN 258 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 1r88A1 ASN 258 HB3 -0.11 -0.02 0.01 -0.04 2.79 2.63 1r88A1 ASN 258 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.88 1r88A1 ASN 258 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 1r88A1 GLN 259 H -0.14 0.44 -0.22 -0.55 8.47 8.00 1r88A1 GLN 259 HA -0.35 0.03 0.43 -0.75 4.36 3.71 1r88A1 GLN 259 HB2 -0.66 -0.03 0.10 -0.04 2.15 1.51 1r88A1 GLN 259 HB3 -0.62 0.05 0.20 -0.04 2.02 1.61 1r88A1 GLN 259 HG2 -1.51 0.11 0.05 -0.04 2.40 1.00 1r88A1 GLN 259 HG3 -0.72 -0.03 -0.21 -0.04 2.39 1.39 1r88A1 GLN 259 HE21 -1.09 -0.07 -0.01 -0.04 6.97 5.76 1r88A1 GLN 259 HE22 -1.29 0.38 0.04 -0.04 7.69 6.78 1r88A1 TYR 260 H -0.37 0.62 -0.12 -0.55 8.29 7.88 1r88A1 TYR 260 HA -0.39 0.02 0.36 -0.75 4.56 3.79 1r88A1 TYR 260 HB2 -0.88 0.03 0.09 -0.04 3.06 2.26 1r88A1 TYR 260 HB3 -0.35 0.08 0.13 -0.04 2.98 2.80 1r88A1 TYR 260 HD2 -0.06 0.04 -0.11 -0.04 7.15 6.98 1r88A1 TYR 260 HE2 0.09 0.03 -0.29 -0.04 6.85 6.64 1r88A1 ARG 261 H -0.30 0.45 -0.21 -0.55 8.46 7.84 1r88A1 ARG 261 HA -0.27 0.18 0.49 -0.75 4.34 3.98 1r88A1 ARG 261 HB2 -0.41 0.06 0.11 -0.04 1.90 1.62 1r88A1 ARG 261 HB3 -0.24 -0.04 0.03 -0.04 1.80 1.51 1r88A1 ARG 261 HG2 -0.32 0.01 0.05 -0.04 1.67 1.37 1r88A1 ARG 261 HG3 -0.73 -0.07 -0.00 -0.04 1.67 0.83 1r88A1 ARG 261 HD2 -0.01 -0.07 -0.00 -0.04 3.22 3.10 1r88A1 ARG 261 HD3 -0.07 0.06 0.06 -0.04 3.22 3.23 1r88A1 SER 262 H -0.28 0.33 -0.34 -0.55 8.46 7.62 1r88A1 SER 262 HA -0.17 0.05 0.45 -0.75 4.49 4.07 1r88A1 SER 262 HB2 -0.22 0.09 0.19 -0.04 3.95 3.96 1r88A1 SER 262 HB3 -0.16 -0.07 0.06 -0.04 3.93 3.72 1r88A1 VAL 263 H -0.29 0.37 -0.27 -0.55 8.24 7.50 1r88A1 VAL 263 HA -0.17 0.14 0.82 -0.75 4.13 4.16 1r88A1 VAL 263 HB -0.18 -0.06 0.16 -0.04 2.12 2.00 1r88A1 VAL 263 HG13 -0.26 0.00 -0.03 -0.04 0.97 0.65 1r88A1 VAL 263 HG23 -0.29 0.01 -0.19 -0.04 0.95 0.44 1r88A1 GLY 264 H -0.22 0.31 -0.47 -0.55 8.43 7.50 1r88A1 GLY 264 HA2 -0.11 0.03 0.21 -0.51 4.01 3.63 1r88A1 GLY 264 HA3 -0.10 0.07 0.42 -0.51 4.01 3.89 1r88A1 GLY 265 H -0.51 0.41 0.02 -0.55 8.43 7.80 1r88A1 GLY 265 HA2 -0.57 0.05 0.47 -0.51 4.01 3.45 1r88A1 GLY 265 HA3 -1.76 -0.01 0.22 -0.51 4.01 1.95 1r88A1 HIS 266 H -0.36 0.17 0.19 -0.55 8.41 7.87 1r88A1 HIS 266 HA 0.08 0.09 0.66 -0.75 4.63 4.71 1r88A1 HIS 266 HB2 0.02 -0.06 0.20 -0.04 3.26 3.38 1r88A1 HIS 266 HB3 -0.04 0.09 -0.18 -0.04 3.20 3.03 1r88A1 HIS 266 HD2 0.03 -0.03 -0.03 -0.04 6.97 6.90 1r88A1 HIS 266 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70 1r88A1 ASN 267 H 0.21 0.08 0.01 -0.55 8.53 8.28 1r88A1 ASN 267 HA 0.13 0.18 0.78 -0.75 4.76 5.09 1r88A1 ASN 267 HB2 -0.05 -0.01 -0.08 -0.04 2.88 2.70 1r88A1 ASN 267 HB3 0.04 0.19 0.06 -0.04 2.79 3.04 1r88A1 ASN 267 HD21 0.05 -0.05 0.03 -0.04 7.03 7.03 1r88A1 ASN 267 HD22 0.02 0.40 -0.26 -0.04 7.74 7.86 1r88A1 GLY 268 H 0.25 0.17 -0.08 -0.55 8.43 8.22 1r88A1 GLY 268 HA2 -0.13 0.36 1.03 -0.51 4.01 4.76 1r88A1 GLY 268 HA3 0.11 -0.07 0.19 -0.51 4.01 3.73 1r88A1 HIS 269 H -0.41 0.62 0.32 -0.55 8.41 8.40 1r88A1 HIS 269 HA -0.21 0.13 0.81 -0.75 4.63 4.60 1r88A1 HIS 269 HB2 -0.24 0.07 0.01 -0.04 3.26 3.06 1r88A1 HIS 269 HB3 -0.64 -0.01 0.21 -0.04 3.20 2.71 1r88A1 HIS 269 HD2 -0.21 0.04 0.04 -0.04 6.97 6.80 1r88A1 HIS 269 HE1 -0.48 -0.05 -0.13 -0.04 7.75 7.04 1r88A1 PHE 270 H -0.41 0.25 0.13 -0.55 8.34 7.75 1r88A1 PHE 270 HA -0.58 0.28 1.05 -0.75 4.62 4.62 1r88A1 PHE 270 HB2 -0.44 0.00 0.03 -0.04 3.15 2.70 1r88A1 PHE 270 HB3 -0.56 -0.01 -0.03 -0.04 3.06 2.42 1r88A1 PHE 270 HD2 0.00 0.02 -0.16 -0.04 7.28 7.11 1r88A1 PHE 270 HE2 0.26 0.00 -0.17 -0.04 7.38 7.42 1r88A1 PHE 270 HZ -0.38 0.03 -0.14 -0.04 7.32 6.80 1r88A1 ASP 271 H -0.71 0.51 0.26 -0.55 8.40 7.92 1r88A1 ASP 271 HA -0.29 0.08 0.80 -0.75 4.63 4.47 1r88A1 ASP 271 HB2 -0.28 0.07 -0.21 -0.04 2.71 2.25 1r88A1 ASP 271 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1r88A1 PHE 272 H -0.08 0.16 0.00 -0.55 8.34 7.87 1r88A1 PHE 272 HA -0.27 0.42 0.90 -0.75 4.62 4.92 1r88A1 PHE 272 HB2 -0.13 -0.04 0.13 -0.04 3.15 3.07 1r88A1 PHE 272 HB3 -0.13 0.01 0.08 -0.04 3.06 2.99 1r88A1 PHE 272 HD2 -0.20 0.15 -0.07 -0.04 7.28 7.11 1r88A1 PHE 272 HE2 -0.33 -0.04 -0.22 -0.04 7.38 6.74 1r88A1 PHE 272 HZ 0.16 0.11 -0.14 -0.04 7.32 7.41 1r88A1 PRO 273 HA 0.02 0.04 0.45 -0.51 4.44 4.44 1r88A1 PRO 273 HB2 0.08 0.12 0.02 -0.04 2.28 2.45 1r88A1 PRO 273 HB3 0.11 0.01 0.06 -0.04 2.02 2.16 1r88A1 PRO 273 HG2 -0.18 0.05 -0.01 -0.04 2.03 1.85 1r88A1 PRO 273 HG3 0.25 0.03 -0.03 -0.04 2.03 2.24 1r88A1 PRO 273 HD2 -0.58 0.16 -0.20 -0.04 3.68 3.02 1r88A1 PRO 273 HD3 -0.21 0.07 -0.36 -0.04 3.65 3.11 1r88A1 ALA 274 H 0.02 0.11 0.20 -0.55 8.40 8.18 1r88A1 ALA 274 HA -0.01 0.07 0.42 -0.75 4.34 4.08 1r88A1 ALA 274 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1r88A1 SER 275 H 0.03 0.03 -0.03 -0.55 8.46 7.95 1r88A1 SER 275 HA 0.02 0.18 0.71 -0.75 4.49 4.64 1r88A1 SER 275 HB2 0.04 -0.05 0.05 -0.04 3.95 3.95 1r88A1 SER 275 HB3 0.03 0.01 -0.00 -0.04 3.93 3.93 1r88A1 GLY 276 H 0.05 0.06 0.01 -0.55 8.43 8.01 1r88A1 GLY 276 HA2 0.14 -0.05 0.33 -0.51 4.01 3.91 1r88A1 GLY 276 HA3 0.22 0.26 0.73 -0.51 4.01 4.71 1r88A1 ASP 277 H 0.07 0.10 0.08 -0.55 8.40 8.11 1r88A1 ASP 277 HA -0.01 0.15 0.55 -0.75 4.63 4.56 1r88A1 ASP 277 HB2 -0.05 0.07 0.01 -0.04 2.71 2.70 1r88A1 ASP 277 HB3 -0.12 -0.08 0.01 -0.04 2.70 2.47 1r88A1 ASN 278 H -0.03 0.65 0.15 -0.55 8.53 8.75 1r88A1 ASN 278 HA 0.20 0.14 0.79 -0.75 4.76 5.14 1r88A1 ASN 278 HB2 0.05 0.07 0.29 -0.04 2.88 3.25 1r88A1 ASN 278 HB3 0.25 -0.08 0.18 -0.04 2.79 3.10 1r88A1 ASN 278 HD21 0.00 0.44 0.13 -0.04 7.03 7.57 1r88A1 ASN 278 HD22 0.02 0.30 -0.12 -0.04 7.74 7.90 1r88A1 GLY 279 H -1.15 0.52 -0.17 -0.55 8.43 7.09 1r88A1 GLY 279 HA2 -2.15 0.12 0.43 -0.51 4.01 1.90 1r88A1 GLY 279 HA3 -0.77 -0.05 0.27 -0.51 4.01 2.95 1r88A1 TRP 280 H -0.48 0.19 0.13 -0.55 7.97 7.26 1r88A1 TRP 280 HA -0.22 0.03 0.20 -0.75 4.62 3.87 1r88A1 TRP 280 HB2 -0.17 0.01 0.10 -0.04 3.23 3.12 1r88A1 TRP 280 HB3 -0.13 0.27 -0.01 -0.04 3.23 3.32 1r88A1 TRP 280 HD1 -0.09 0.03 0.05 -0.04 7.22 7.17 1r88A1 TRP 280 HE1 0.03 0.01 -0.00 -0.04 10.20 10.19 1r88A1 TRP 280 HE3 -0.23 0.05 -0.16 -0.04 7.59 7.22 1r88A1 TRP 280 HZ2 -0.25 -0.14 -0.05 -0.04 7.44 6.96 1r88A1 TRP 280 HZ3 -2.74 0.14 -0.18 -0.04 7.13 4.30 1r88A1 TRP 280 HH2 -1.92 0.02 -0.18 -0.04 7.19 5.06 1r88A1 GLY 281 H -0.15 -0.01 -0.23 -0.55 8.43 7.50 1r88A1 GLY 281 HA2 -0.01 0.16 0.44 -0.51 4.01 4.09 1r88A1 GLY 281 HA3 -0.06 -0.00 0.26 -0.51 4.01 3.69 1r88A1 SER 282 H -0.30 0.19 -0.21 -0.55 8.46 7.60 1r88A1 SER 282 HA -0.07 0.22 0.88 -0.75 4.49 4.77 1r88A1 SER 282 HB2 -0.12 0.12 0.16 -0.04 3.95 4.07 1r88A1 SER 282 HB3 -0.10 0.03 0.03 -0.04 3.93 3.85 1r88A1 TRP 283 H -0.28 0.21 0.03 -0.55 7.97 7.38 1r88A1 TRP 283 HA -0.30 0.08 0.28 -0.75 4.62 3.93 1r88A1 TRP 283 HB2 -0.36 -0.06 -0.04 -0.04 3.23 2.73 1r88A1 TRP 283 HB3 -0.31 0.03 -0.10 -0.04 3.23 2.81 1r88A1 TRP 283 HD1 -0.26 0.07 -0.16 -0.04 7.22 6.83 1r88A1 TRP 283 HE1 0.29 0.04 -0.11 -0.04 10.20 10.38 1r88A1 TRP 283 HE3 -3.09 0.04 -0.19 -0.04 7.59 4.30 1r88A1 TRP 283 HZ2 -0.07 0.08 -0.22 -0.04 7.44 7.19 1r88A1 TRP 283 HZ3 -1.25 -0.05 -0.06 -0.04 7.13 5.72 1r88A1 TRP 283 HH2 -0.25 0.02 -0.17 -0.04 7.19 6.75 1r88A1 ALA 284 H 0.22 0.43 -0.10 -0.55 8.40 8.40 1r88A1 ALA 284 HA 0.38 0.11 0.45 -0.75 4.34 4.52 1r88A1 ALA 284 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 1r88A1 PRO 285 HA 0.02 0.08 0.50 -0.51 4.44 4.53 1r88A1 PRO 285 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1r88A1 PRO 285 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1r88A1 PRO 285 HG2 -0.04 0.08 0.09 -0.04 2.03 2.12 1r88A1 PRO 285 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 1r88A1 PRO 285 HD2 0.04 -0.14 -0.46 -0.04 3.68 3.08 1r88A1 PRO 285 HD3 0.04 0.12 0.03 -0.04 3.65 3.80 1r88A1 GLN 286 H -0.07 0.37 -0.45 -0.55 8.47 7.77 1r88A1 GLN 286 HA -0.12 0.02 0.39 -0.75 4.36 3.90 1r88A1 GLN 286 HB2 -0.67 0.10 0.06 -0.04 2.15 1.59 1r88A1 GLN 286 HB3 -0.24 0.05 0.05 -0.04 2.02 1.84 1r88A1 GLN 286 HG2 -0.77 -0.07 -0.07 -0.04 2.40 1.45 1r88A1 GLN 286 HG3 -0.12 0.00 -0.15 -0.04 2.39 2.08 1r88A1 GLN 286 HE21 0.07 0.01 -0.04 -0.04 6.97 6.96 1r88A1 GLN 286 HE22 -0.43 0.03 -0.03 -0.04 7.69 7.21 1r88A1 LEU 287 H 0.09 0.47 -0.23 -0.55 8.37 8.15 1r88A1 LEU 287 HA -0.17 0.00 0.43 -0.75 4.35 3.86 1r88A1 LEU 287 HB2 0.22 -0.04 0.06 -0.04 1.64 1.84 1r88A1 LEU 287 HB3 0.12 0.22 0.09 -0.04 1.64 2.02 1r88A1 LEU 287 HG -0.15 0.04 -0.25 -0.04 1.64 1.23 1r88A1 LEU 287 HD13 -0.46 -0.02 -0.10 -0.04 0.93 0.31 1r88A1 LEU 287 HD23 -0.11 -0.00 -0.11 -0.04 0.89 0.63 1r88A1 GLY 288 H -0.01 0.30 -0.23 -0.55 8.43 7.93 1r88A1 GLY 288 HA2 -0.07 0.10 0.44 -0.51 4.01 3.96 1r88A1 GLY 288 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1r88A1 ALA 289 H -0.06 0.30 -0.26 -0.55 8.40 7.84 1r88A1 ALA 289 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1r88A1 ALA 289 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1r88A1 MET 290 H -0.33 0.42 -0.28 -0.55 8.47 7.74 1r88A1 MET 290 HA -1.00 0.11 0.62 -0.75 4.52 3.50 1r88A1 MET 290 HB2 -2.42 -0.04 0.04 -0.04 2.15 -0.30 1r88A1 MET 290 HB3 -1.64 0.01 -0.01 -0.04 2.03 0.35 1r88A1 MET 290 HG2 -0.52 0.11 0.02 -0.04 2.63 2.19 1r88A1 MET 290 HG3 -0.60 0.02 -0.33 -0.04 2.56 1.61 1r88A1 MET 290 HE3 -0.40 -0.00 -0.18 -0.04 2.10 1.48 1r88A1 SER 291 H -0.25 0.34 -0.48 -0.55 8.46 7.52 1r88A1 SER 291 HA -0.29 0.00 0.26 -0.75 4.49 3.71 1r88A1 SER 291 HB2 -0.15 0.00 0.00 -0.04 3.95 3.77 1r88A1 SER 291 HB3 -0.16 0.13 0.11 -0.04 3.93 3.96 1r88A1 GLY 292 H -0.13 0.23 -0.19 -0.55 8.43 7.80 1r88A1 GLY 292 HA2 -0.08 0.09 0.41 -0.51 4.01 3.93 1r88A1 GLY 292 HA3 -0.05 0.06 0.25 -0.51 4.01 3.76 1r88A1 ASP 293 H -0.16 0.17 -0.41 -0.55 8.40 7.45 1r88A1 ASP 293 HA 0.04 0.07 0.44 -0.75 4.63 4.43 1r88A1 ASP 293 HB2 0.15 -0.05 0.05 -0.04 2.71 2.82 1r88A1 ASP 293 HB3 -0.06 0.10 -0.01 -0.04 2.70 2.69 1r88A1 ILE 294 H -0.37 0.45 -0.13 -0.55 8.25 7.64 1r88A1 ILE 294 HA -1.08 0.05 0.39 -0.75 4.18 2.79 1r88A1 ILE 294 HB -0.40 0.14 0.10 -0.04 1.89 1.69 1r88A1 ILE 294 HG12 -1.21 -0.04 -0.11 -0.04 1.49 0.09 1r88A1 ILE 294 HG13 -0.74 0.10 -0.06 -0.04 1.21 0.46 1r88A1 ILE 294 HG23 -0.42 -0.01 -0.22 -0.04 0.93 0.23 1r88A1 ILE 294 HD13 -0.41 -0.03 -0.17 -0.04 0.88 0.22 1r88A1 VAL 295 H -0.20 0.51 -0.13 -0.55 8.24 7.87 1r88A1 VAL 295 HA -0.12 0.01 0.28 -0.75 4.13 3.55 1r88A1 VAL 295 HB -0.09 0.04 0.12 -0.04 2.12 2.15 1r88A1 VAL 295 HG13 -0.05 0.00 -0.07 -0.04 0.97 0.81 1r88A1 VAL 295 HG23 -0.11 0.03 -0.01 -0.04 0.95 0.82 1r88A1 GLY 296 H -0.07 0.41 -0.27 -0.55 8.43 7.95 1r88A1 GLY 296 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 1r88A1 GLY 296 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 1r88A1 ALA 297 H -0.06 0.28 -0.46 -0.55 8.40 7.61 1r88A1 ALA 297 HA 0.03 0.06 0.52 -0.75 4.34 4.20 1r88A1 ALA 297 HB3 0.13 0.01 0.07 -0.04 1.41 1.57 1r88A1 ILE 298 H -0.11 0.24 -0.08 -0.55 8.25 7.76 1r88A1 ILE 298 HA -0.21 0.24 0.83 -0.75 4.18 4.29 1r88A1 ILE 298 HB -0.19 0.18 0.10 -0.04 1.89 1.95 1r88A1 ILE 298 HG12 -0.15 0.19 -0.12 -0.04 1.49 1.37 1r88A1 ILE 298 HG13 -0.06 0.02 -0.33 -0.04 1.21 0.80 1r88A1 ILE 298 HG23 -0.08 -0.03 -0.29 -0.04 0.93 0.48 1r88A1 ILE 298 HD13 -0.02 -0.07 -0.33 -0.04 0.88 0.42 1r88A1 ARG 299 H -0.07 0.34 0.00 -0.55 8.46 8.18 1r88A1 ARG 299 HA 0.04 0.14 0.71 -0.75 4.34 4.49 1r88A1 ARG 299 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.80 1r88A1 ARG 299 HB3 -0.03 0.13 0.12 -0.04 1.80 1.98 1r88A1 ARG 299 HG2 0.01 -0.07 0.08 -0.04 1.67 1.64 1r88A1 ARG 299 HG3 0.03 0.04 0.12 -0.04 1.67 1.82 1r88A1 ARG 299 HD2 -0.00 -0.10 0.09 -0.04 3.22 3.16 1r88A1 ARG 299 HD3 -0.01 0.06 0.10 -0.04 3.22 3.33