============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 19 1.000 6.295 30.219 8.787 -99.200 -91.000 TYR 22 0.840 11.690 24.163 0.935 -99.200 -91.000 TYR 25 0.840 14.904 10.676 7.308 -99.200 -91.000 TYR 37 0.840 12.869 15.214 9.479 -99.200 -91.000 TYR 38 0.840 16.194 19.452 5.599 -99.200 -91.000 TRP 39 1.040 9.995 21.911 9.950 -99.200 -91.000 TRP6 39 1.020 8.652 22.059 11.892 -99.200 -91.000 PHE 40 1.000 15.513 26.806 5.408 -99.200 -91.000 TRP 56 1.040 18.103 25.606 18.346 -99.200 -91.000 TRP6 56 1.020 18.865 27.272 19.823 -99.200 -91.000 PHE 77 1.000 3.790 26.276 12.588 -99.200 -91.000 HIS 80 0.900 -4.731 23.679 22.565 -99.200 -91.000 TYR 91 0.840 7.272 37.602 22.385 -99.200 -91.000 TRP 93 1.040 14.676 33.211 18.655 -99.200 -91.000 TRP6 93 1.020 16.862 32.556 19.250 -99.200 -91.000 PHE 101 1.000 14.224 24.978 14.380 -99.200 -91.000 PHE 110 1.000 10.372 12.226 13.273 -99.200 -91.000 TYR 112 0.840 17.370 5.987 8.762 -99.200 -91.000 TYR 131 0.840 32.586 20.687 6.807 -99.200 -91.000 PHE 133 1.000 21.970 18.703 7.956 -99.200 -91.000 TRP 137 1.040 19.711 22.107 4.256 -99.200 -91.000 TRP6 137 1.020 19.906 24.452 3.945 -99.200 -91.000 PHE 138 1.000 25.258 26.217 3.105 -99.200 -91.000 PHE 141 1.000 16.739 23.297 0.980 -99.200 -91.000 HIS 143 0.900 18.147 29.802 -5.717 -99.200 -91.000 TYR 144 0.840 18.285 29.622 1.936 -99.200 -91.000 TYR 146 0.840 29.760 32.093 -2.428 -99.200 -91.000 PHE 149 1.000 25.788 28.371 8.662 -99.200 -91.000 TYR 150 0.840 25.177 35.584 11.965 -99.200 -91.000 HIS 157 0.900 31.855 19.334 25.612 -99.200 -91.000 PHE 158 1.000 26.237 17.973 20.530 -99.200 -91.000 TYR 167 0.840 38.863 30.126 10.729 -99.200 -91.000 PHE 175 1.000 29.570 25.373 -0.555 -99.200 -91.000 PHE 178 1.000 30.981 30.092 11.509 -99.200 -91.000 HIS 191 0.900 40.075 23.035 38.494 -99.200 -91.000 PHE 198 1.000 29.827 19.838 44.467 -99.200 -91.000 TRP 201 1.040 24.170 23.095 42.406 -99.200 -91.000 TRP6 201 1.020 25.289 20.993 42.226 -99.200 -91.000 TRP 202 1.040 26.881 26.534 51.302 -99.200 -91.000 TRP6 202 1.020 27.099 28.773 52.075 -99.200 -91.000 HIS 203 0.900 27.827 31.680 48.027 -99.200 -91.000 HIS 204 0.900 21.658 30.474 43.302 -99.200 -91.000 PHE 224 1.000 30.885 18.563 34.793 -99.200 -91.000 HIS 226 0.900 33.623 9.147 29.580 -99.200 -91.000 TRP 235 1.040 26.458 14.606 40.486 -99.200 -91.000 TRP6 235 1.020 27.321 16.624 39.607 -99.200 -91.000 TYR 248 0.840 17.543 20.329 33.120 -99.200 -91.000 TYR 251 0.840 13.995 30.706 42.787 -99.200 -91.000 TYR 262 0.840 12.971 16.205 29.166 -99.200 -91.000 PHE 266 1.000 19.141 13.300 28.302 -99.200 -91.000 TRP 267 1.040 26.076 16.751 31.522 -99.200 -91.000 TRP6 267 1.020 25.956 17.275 33.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxsA1 GLN 4 HA -0.15 0.02 0.18 -0.75 4.36 3.66 1gxsA1 GLN 4 HB2 -0.12 -0.03 0.09 -0.04 2.15 2.05 1gxsA1 GLN 4 HB3 -0.22 -0.09 0.16 -0.04 2.02 1.83 1gxsA1 GLN 4 HG2 -0.18 0.02 0.12 -0.04 2.40 2.32 1gxsA1 GLN 4 HG3 -0.30 0.16 0.27 -0.04 2.39 2.48 1gxsA1 GLN 4 HE21 -0.11 -0.05 -0.04 -0.04 6.97 6.73 1gxsA1 GLN 4 HE22 -0.17 0.23 -0.10 -0.04 7.69 7.60 1gxsA1 GLN 5 H -0.46 0.34 0.16 -0.55 8.47 7.97 1gxsA1 GLN 5 HA -0.26 0.01 0.28 -0.75 4.36 3.63 1gxsA1 GLN 5 HB2 -0.50 -0.02 -0.01 -0.04 2.15 1.57 1gxsA1 GLN 5 HB3 -1.45 0.14 0.13 -0.04 2.02 0.81 1gxsA1 GLN 5 HG2 -0.41 0.10 0.16 -0.04 2.40 2.21 1gxsA1 GLN 5 HG3 -0.17 -0.14 0.08 -0.04 2.39 2.12 1gxsA1 GLN 5 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 1gxsA1 GLN 5 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 1gxsA1 GLU 6 H -0.04 0.12 -0.09 -0.55 8.60 8.04 1gxsA1 GLU 6 HA 0.14 0.01 0.32 -0.75 4.29 4.01 1gxsA1 GLU 6 HB2 0.03 0.01 0.07 -0.04 2.09 2.17 1gxsA1 GLU 6 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 1gxsA1 GLU 6 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1gxsA1 GLU 6 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1gxsA1 ASP 7 H 0.03 0.43 -0.19 -0.55 8.40 8.13 1gxsA1 ASP 7 HA 0.04 0.03 0.48 -0.75 4.63 4.43 1gxsA1 ASP 7 HB2 0.05 0.13 0.10 -0.04 2.71 2.95 1gxsA1 ASP 7 HB3 0.05 -0.06 0.07 -0.04 2.70 2.72 1gxsA1 ASP 8 H 0.15 0.35 -0.04 -0.55 8.40 8.31 1gxsA1 ASP 8 HA 0.15 0.16 0.67 -0.75 4.63 4.86 1gxsA1 ASP 8 HB2 0.42 0.09 0.07 -0.04 2.71 3.25 1gxsA1 ASP 8 HB3 0.42 -0.20 0.04 -0.04 2.70 2.92 1gxsA1 ARG 9 H 0.13 0.30 -0.50 -0.55 8.46 7.83 1gxsA1 ARG 9 HA -0.40 0.06 0.49 -0.75 4.34 3.73 1gxsA1 ARG 9 HB2 0.06 -0.07 0.06 -0.04 1.90 1.92 1gxsA1 ARG 9 HB3 -0.00 0.09 0.14 -0.04 1.80 1.98 1gxsA1 ARG 9 HG2 -0.06 -0.04 -0.09 -0.04 1.67 1.44 1gxsA1 ARG 9 HG3 -0.27 0.08 -0.00 -0.04 1.67 1.44 1gxsA1 ARG 9 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1gxsA1 ARG 9 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 1gxsA1 ILE 10 H -0.13 0.59 0.29 -0.55 8.25 8.45 1gxsA1 ILE 10 HA -0.02 0.09 0.74 -0.75 4.18 4.23 1gxsA1 ILE 10 HB 0.10 -0.03 -0.02 -0.04 1.89 1.90 1gxsA1 ILE 10 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 1gxsA1 ILE 10 HG13 0.07 0.11 -0.14 -0.04 1.21 1.21 1gxsA1 ILE 10 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 1gxsA1 ILE 10 HD13 0.03 -0.03 -0.25 -0.04 0.88 0.59 1gxsA1 LEU 11 H -0.03 0.17 0.15 -0.55 8.37 8.10 1gxsA1 LEU 11 HA -0.03 0.13 0.39 -0.75 4.35 4.08 1gxsA1 LEU 11 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.64 1gxsA1 LEU 11 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1gxsA1 LEU 11 HG -0.02 0.00 -0.08 -0.04 1.64 1.51 1gxsA1 LEU 11 HD13 -0.02 0.02 0.05 -0.04 0.93 0.95 1gxsA1 LEU 11 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1gxsA1 GLY 12 H -0.03 0.22 0.07 -0.55 8.43 8.14 1gxsA1 GLY 12 HA2 -0.03 0.11 0.35 -0.51 4.01 3.92 1gxsA1 GLY 12 HA3 -0.04 0.05 0.32 -0.51 4.01 3.83 1gxsA1 LEU 13 H -0.07 0.20 0.11 -0.55 8.37 8.07 1gxsA1 LEU 13 HA -0.10 0.20 0.85 -0.75 4.35 4.55 1gxsA1 LEU 13 HB2 -0.20 -0.05 -0.02 -0.04 1.64 1.33 1gxsA1 LEU 13 HB3 -0.17 0.13 -0.02 -0.04 1.64 1.55 1gxsA1 LEU 13 HG -0.04 -0.05 -0.24 -0.04 1.64 1.27 1gxsA1 LEU 13 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.69 1gxsA1 LEU 13 HD23 -0.21 0.02 -0.05 -0.04 0.89 0.61 1gxsA1 PRO 14 HA -0.06 -0.01 0.56 -0.51 4.44 4.42 1gxsA1 PRO 14 HB2 -0.06 0.07 0.11 -0.04 2.28 2.36 1gxsA1 PRO 14 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1gxsA1 PRO 14 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 1gxsA1 PRO 14 HG3 -0.06 0.04 0.04 -0.04 2.03 2.01 1gxsA1 PRO 14 HD2 -0.11 0.11 0.19 -0.04 3.68 3.83 1gxsA1 PRO 14 HD3 -0.10 0.16 0.22 -0.04 3.65 3.90 1gxsA1 GLY 15 H -0.05 0.12 0.22 -0.55 8.43 8.18 1gxsA1 GLY 15 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 1gxsA1 GLY 15 HA3 -0.04 0.23 0.46 -0.51 4.01 4.14 1gxsA1 GLN 16 H -0.09 0.27 -0.34 -0.55 8.47 7.76 1gxsA1 GLN 16 HA -0.18 0.03 0.41 -0.75 4.36 3.86 1gxsA1 GLN 16 HB2 -0.14 0.08 0.09 -0.04 2.15 2.13 1gxsA1 GLN 16 HB3 -0.06 -0.03 0.10 -0.04 2.02 1.99 1gxsA1 GLN 16 HG2 0.02 0.21 -0.10 -0.04 2.40 2.48 1gxsA1 GLN 16 HG3 -0.20 -0.04 0.00 -0.04 2.39 2.12 1gxsA1 GLN 16 HE21 0.01 0.06 -0.07 -0.04 6.97 6.92 1gxsA1 GLN 16 HE22 -0.13 0.01 -0.04 -0.04 7.69 7.48 1gxsA1 PRO 17 HA 0.02 0.05 0.62 -0.51 4.44 4.62 1gxsA1 PRO 17 HB2 0.07 -0.07 0.02 -0.04 2.28 2.26 1gxsA1 PRO 17 HB3 0.05 0.17 0.16 -0.04 2.02 2.35 1gxsA1 PRO 17 HG2 0.24 -0.02 -0.06 -0.04 2.03 2.15 1gxsA1 PRO 17 HG3 0.23 -0.07 -0.15 -0.04 2.03 2.00 1gxsA1 PRO 17 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 1gxsA1 PRO 17 HD3 0.03 0.33 0.05 -0.04 3.65 4.02 1gxsA1 ASN 18 H 0.02 0.09 0.14 -0.55 8.53 8.23 1gxsA1 ASN 18 HA 0.02 0.14 0.10 -0.75 4.76 4.25 1gxsA1 ASN 18 HB2 0.01 -0.04 0.17 -0.04 2.88 2.98 1gxsA1 ASN 18 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 1gxsA1 ASN 18 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 1gxsA1 ASN 18 HD22 0.01 0.04 0.19 -0.04 7.74 7.93 1gxsA1 GLY 19 H 0.06 0.06 -0.24 -0.55 8.43 7.76 1gxsA1 GLY 19 HA2 0.02 0.34 1.15 -0.51 4.01 5.01 1gxsA1 GLY 19 HA3 0.03 -0.06 0.31 -0.51 4.01 3.79 1gxsA1 VAL 20 H 0.01 0.24 -0.05 -0.55 8.24 7.90 1gxsA1 VAL 20 HA 0.05 0.11 0.94 -0.75 4.13 4.47 1gxsA1 VAL 20 HB -0.13 -0.04 0.07 -0.04 2.12 1.98 1gxsA1 VAL 20 HG13 0.19 -0.01 -0.04 -0.04 0.97 1.08 1gxsA1 VAL 20 HG23 -0.55 -0.02 -0.08 -0.04 0.95 0.26 1gxsA1 ALA 21 H 0.02 0.06 0.19 -0.55 8.40 8.13 1gxsA1 ALA 21 HA -0.03 0.24 0.92 -0.75 4.34 4.71 1gxsA1 ALA 21 HB3 0.07 0.00 -0.00 -0.04 1.41 1.44 1gxsA1 PHE 22 H -0.59 -0.04 0.08 -0.55 8.34 7.24 1gxsA1 PHE 22 HA 0.03 0.20 0.76 -0.75 4.62 4.86 1gxsA1 PHE 22 HB2 -0.02 0.14 -0.06 -0.04 3.15 3.17 1gxsA1 PHE 22 HB3 -0.01 -0.01 -0.12 -0.04 3.06 2.88 1gxsA1 PHE 22 HD2 -0.03 0.05 -0.03 -0.04 7.28 7.23 1gxsA1 PHE 22 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.23 1gxsA1 PHE 22 HZ -0.54 -0.03 -0.04 -0.04 7.32 6.67 1gxsA1 GLY 23 H 0.18 0.09 0.13 -0.55 8.43 8.28 1gxsA1 GLY 23 HA2 0.01 0.18 0.69 -0.51 4.01 4.37 1gxsA1 GLY 23 HA3 0.14 0.00 0.30 -0.51 4.01 3.94 1gxsA1 MET 24 H -0.03 0.29 0.23 -0.55 8.47 8.41 1gxsA1 MET 24 HA 0.28 0.36 0.98 -0.75 4.52 5.40 1gxsA1 MET 24 HB2 0.20 0.07 0.09 -0.04 2.15 2.47 1gxsA1 MET 24 HB3 0.57 -0.02 0.04 -0.04 2.03 2.58 1gxsA1 MET 24 HG2 0.41 0.02 0.04 -0.04 2.63 3.07 1gxsA1 MET 24 HG3 0.23 0.02 -0.41 -0.04 2.56 2.36 1gxsA1 MET 24 HE3 0.19 0.01 -0.12 -0.04 2.10 2.13 1gxsA1 TYR 25 H 0.65 0.43 0.35 -0.55 8.29 9.17 1gxsA1 TYR 25 HA 0.33 0.30 0.89 -0.75 4.56 5.33 1gxsA1 TYR 25 HB2 0.77 -0.10 0.02 -0.04 3.06 3.71 1gxsA1 TYR 25 HB3 0.73 0.04 -0.06 -0.04 2.98 3.64 1gxsA1 TYR 25 HD2 0.42 0.02 -0.33 -0.04 7.15 7.22 1gxsA1 TYR 25 HE2 0.23 -0.03 -0.25 -0.04 6.85 6.76 1gxsA1 GLY 26 H 0.22 0.76 0.31 -0.55 8.43 9.17 1gxsA1 GLY 26 HA2 -0.52 0.17 0.59 -0.51 4.01 3.75 1gxsA1 GLY 26 HA3 -0.12 -0.04 0.50 -0.51 4.01 3.84 1gxsA1 GLY 27 H -1.18 0.38 0.33 -0.55 8.43 7.41 1gxsA1 GLY 27 HA2 -0.00 0.05 0.35 -0.51 4.01 3.89 1gxsA1 GLY 27 HA3 0.04 0.11 0.53 -0.51 4.01 4.17 1gxsA1 TYR 28 H 0.30 0.20 0.16 -0.55 8.29 8.40 1gxsA1 TYR 28 HA 0.24 0.33 1.04 -0.75 4.56 5.41 1gxsA1 TYR 28 HB2 0.18 -0.00 0.03 -0.04 3.06 3.22 1gxsA1 TYR 28 HB3 0.18 -0.04 -0.16 -0.04 2.98 2.91 1gxsA1 TYR 28 HD2 0.20 -0.02 -0.29 -0.04 7.15 6.99 1gxsA1 TYR 28 HE2 0.22 0.10 -0.06 -0.04 6.85 7.06 1gxsA1 VAL 29 H 0.40 0.53 0.25 -0.55 8.24 8.88 1gxsA1 VAL 29 HA 0.22 0.18 0.80 -0.75 4.13 4.58 1gxsA1 VAL 29 HB 0.54 -0.05 0.11 -0.04 2.12 2.67 1gxsA1 VAL 29 HG13 0.11 0.02 -0.20 -0.04 0.97 0.87 1gxsA1 VAL 29 HG23 0.26 0.01 -0.21 -0.04 0.95 0.97 1gxsA1 THR 30 H 0.11 0.20 0.05 -0.55 8.28 8.10 1gxsA1 THR 30 HA 0.05 0.06 0.71 -0.75 4.39 4.46 1gxsA1 THR 30 HB 0.04 0.02 0.07 -0.04 4.32 4.41 1gxsA1 THR 30 HG23 0.01 -0.03 -0.27 -0.04 1.22 0.89 1gxsA1 ILE 31 H 0.04 0.49 0.40 -0.55 8.25 8.63 1gxsA1 ILE 31 HA 0.06 0.24 0.83 -0.75 4.18 4.55 1gxsA1 ILE 31 HB 0.06 -0.02 0.07 -0.04 1.89 1.96 1gxsA1 ILE 31 HG12 0.05 -0.00 -0.06 -0.04 1.49 1.44 1gxsA1 ILE 31 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.02 1gxsA1 ILE 31 HG23 0.16 0.05 -0.18 -0.04 0.93 0.92 1gxsA1 ILE 31 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1gxsA1 ASP 32 H 0.01 0.38 0.12 -0.55 8.40 8.36 1gxsA1 ASP 32 HA 0.02 0.17 0.49 -0.75 4.63 4.55 1gxsA1 ASP 32 HB2 0.01 0.16 -0.02 -0.04 2.71 2.83 1gxsA1 ASP 32 HB3 0.00 -0.16 0.18 -0.04 2.70 2.68 1gxsA1 ASP 33 H 0.01 0.24 0.03 -0.55 8.40 8.13 1gxsA1 ASP 33 HA 0.01 0.13 0.55 -0.75 4.63 4.57 1gxsA1 ASP 33 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 1gxsA1 ASP 33 HB3 0.01 0.07 -0.06 -0.04 2.70 2.69 1gxsA1 ASN 34 H 0.01 0.06 -0.04 -0.55 8.53 8.02 1gxsA1 ASN 34 HA 0.01 0.16 0.43 -0.75 4.76 4.61 1gxsA1 ASN 34 HB2 0.01 -0.07 0.08 -0.04 2.88 2.87 1gxsA1 ASN 34 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 1gxsA1 ASN 34 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1gxsA1 ASN 34 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1gxsA1 ASN 35 H 0.01 0.02 -0.15 -0.55 8.53 7.86 1gxsA1 ASN 35 HA 0.02 0.20 0.46 -0.75 4.76 4.68 1gxsA1 ASN 35 HB2 0.01 -0.03 0.01 -0.04 2.88 2.83 1gxsA1 ASN 35 HB3 0.01 -0.06 0.01 -0.04 2.79 2.71 1gxsA1 ASN 35 HD21 0.02 0.04 -0.03 -0.04 7.03 7.01 1gxsA1 ASN 35 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1gxsA1 GLY 36 H 0.00 0.19 -0.49 -0.55 8.43 7.59 1gxsA1 GLY 36 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 1gxsA1 GLY 36 HA3 0.03 0.07 0.53 -0.51 4.01 4.13 1gxsA1 ARG 37 H -0.03 0.35 0.14 -0.55 8.46 8.36 1gxsA1 ARG 37 HA -0.18 0.30 1.07 -0.75 4.34 4.78 1gxsA1 ARG 37 HB2 -0.02 -0.04 -0.05 -0.04 1.90 1.75 1gxsA1 ARG 37 HB3 -0.02 -0.09 0.14 -0.04 1.80 1.79 1gxsA1 ARG 37 HG2 -0.03 -0.04 -0.20 -0.04 1.67 1.36 1gxsA1 ARG 37 HG3 -0.06 0.14 -0.01 -0.04 1.67 1.71 1gxsA1 ARG 37 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 1gxsA1 ARG 37 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 1gxsA1 ALA 38 H -0.39 0.74 0.36 -0.55 8.40 8.56 1gxsA1 ALA 38 HA 0.00 0.11 1.09 -0.75 4.34 4.79 1gxsA1 ALA 38 HB3 -0.21 0.00 -0.15 -0.04 1.41 1.01 1gxsA1 LEU 39 H 0.19 0.54 0.31 -0.55 8.37 8.87 1gxsA1 LEU 39 HA 0.14 0.08 0.99 -0.75 4.35 4.81 1gxsA1 LEU 39 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1gxsA1 LEU 39 HB3 -0.16 0.14 0.06 -0.04 1.64 1.64 1gxsA1 LEU 39 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 1gxsA1 LEU 39 HD13 -0.17 0.01 -0.08 -0.04 0.93 0.65 1gxsA1 LEU 39 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.74 1gxsA1 TYR 40 H 0.23 0.10 0.22 -0.55 8.29 8.30 1gxsA1 TYR 40 HA -0.15 0.36 0.89 -0.75 4.56 4.91 1gxsA1 TYR 40 HB2 -0.26 0.08 -0.13 -0.04 3.06 2.71 1gxsA1 TYR 40 HB3 0.06 -0.18 0.08 -0.04 2.98 2.90 1gxsA1 TYR 40 HD2 -0.56 -0.11 -0.19 -0.04 7.15 6.26 1gxsA1 TYR 40 HE2 -0.23 -0.02 -0.15 -0.04 6.85 6.41 1gxsA1 TYR 41 H -0.96 0.55 0.37 -0.55 8.29 7.70 1gxsA1 TYR 41 HA -0.04 0.18 1.01 -0.75 4.56 4.96 1gxsA1 TYR 41 HB2 0.10 0.06 -0.05 -0.04 3.06 3.13 1gxsA1 TYR 41 HB3 0.17 -0.04 -0.20 -0.04 2.98 2.87 1gxsA1 TYR 41 HD2 0.27 0.01 -0.31 -0.04 7.15 7.09 1gxsA1 TYR 41 HE2 0.37 0.02 -0.32 -0.04 6.85 6.89 1gxsA1 TRP 42 H 0.41 0.62 0.33 -0.55 7.97 8.79 1gxsA1 TRP 42 HA 0.03 0.30 0.92 -0.75 4.62 5.12 1gxsA1 TRP 42 HB2 0.18 -0.04 0.02 -0.04 3.23 3.35 1gxsA1 TRP 42 HB3 0.27 -0.11 0.16 -0.04 3.23 3.52 1gxsA1 TRP 42 HD1 0.23 0.29 0.18 -0.04 7.22 7.87 1gxsA1 TRP 42 HE1 0.22 0.01 -0.08 -0.04 10.20 10.31 1gxsA1 TRP 42 HE3 0.04 -0.10 -0.04 -0.04 7.59 7.45 1gxsA1 TRP 42 HZ2 0.32 0.03 -0.09 -0.04 7.44 7.65 1gxsA1 TRP 42 HZ3 0.04 0.01 -0.11 -0.04 7.13 7.02 1gxsA1 TRP 42 HH2 0.26 0.02 -0.11 -0.04 7.19 7.32 1gxsA1 PHE 43 H 0.81 0.74 0.32 -0.55 8.34 9.66 1gxsA1 PHE 43 HA 0.07 0.22 1.06 -0.75 4.62 5.22 1gxsA1 PHE 43 HB2 0.35 -0.04 -0.07 -0.04 3.15 3.36 1gxsA1 PHE 43 HB3 0.48 -0.07 0.16 -0.04 3.06 3.59 1gxsA1 PHE 43 HD2 -0.04 0.06 -0.23 -0.04 7.28 7.03 1gxsA1 PHE 43 HE2 -0.16 -0.00 -0.30 -0.04 7.38 6.88 1gxsA1 PHE 43 HZ -0.48 0.05 -0.14 -0.04 7.32 6.72 1gxsA1 GLN 44 H -0.10 0.71 0.31 -0.55 8.47 8.85 1gxsA1 GLN 44 HA -0.02 0.22 1.01 -0.75 4.36 4.81 1gxsA1 GLN 44 HB2 -0.19 -0.06 0.26 -0.04 2.15 2.13 1gxsA1 GLN 44 HB3 -0.30 0.07 0.12 -0.04 2.02 1.87 1gxsA1 GLN 44 HG2 -0.12 0.08 0.01 -0.04 2.40 2.33 1gxsA1 GLN 44 HG3 -0.59 -0.05 -0.27 -0.04 2.39 1.43 1gxsA1 GLN 44 HE21 -0.87 -0.04 0.01 -0.04 6.97 6.04 1gxsA1 GLN 44 HE22 -2.43 0.06 -0.07 -0.04 7.69 5.21 1gxsA1 GLU 45 H -0.10 0.58 0.19 -0.55 8.60 8.72 1gxsA1 GLU 45 HA -0.30 -0.00 0.66 -0.75 4.29 3.90 1gxsA1 GLU 45 HB2 0.12 -0.03 0.19 -0.04 2.09 2.33 1gxsA1 GLU 45 HB3 0.10 0.06 0.08 -0.04 1.99 2.18 1gxsA1 GLU 45 HG2 -0.09 0.01 0.02 -0.04 2.34 2.25 1gxsA1 GLU 45 HG3 -0.43 -0.01 -0.09 -0.04 2.34 1.77 1gxsA1 ALA 46 H 0.04 0.05 0.13 -0.55 8.40 8.07 1gxsA1 ALA 46 HA -0.06 0.43 0.44 -0.75 4.34 4.39 1gxsA1 ALA 46 HB3 0.05 -0.04 -0.18 -0.04 1.41 1.20 1gxsA1 ASP 47 H -0.09 0.72 0.14 -0.55 8.40 8.61 1gxsA1 ASP 47 HA 0.09 0.07 0.62 -0.75 4.63 4.66 1gxsA1 ASP 47 HB2 -0.27 -0.01 0.02 -0.04 2.71 2.41 1gxsA1 ASP 47 HB3 -0.11 -0.01 0.14 -0.04 2.70 2.68 1gxsA1 THR 48 H 0.05 0.43 -0.17 -0.55 8.28 8.04 1gxsA1 THR 48 HA 0.02 0.14 0.63 -0.75 4.39 4.43 1gxsA1 THR 48 HB 0.01 0.08 -0.47 -0.04 4.32 3.90 1gxsA1 THR 48 HG23 0.04 -0.04 -0.52 -0.04 1.22 0.66 1gxsA1 ALA 49 H 0.02 0.13 0.07 -0.55 8.40 8.07 1gxsA1 ALA 49 HA 0.03 0.13 0.50 -0.75 4.34 4.25 1gxsA1 ALA 49 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 1gxsA1 ASP 50 H 0.03 0.10 -0.11 -0.55 8.40 7.88 1gxsA1 ASP 50 HA 0.05 0.27 0.89 -0.75 4.63 5.08 1gxsA1 ASP 50 HB2 0.03 0.04 -0.05 -0.04 2.71 2.69 1gxsA1 ASP 50 HB3 0.03 -0.00 0.15 -0.04 2.70 2.84 1gxsA1 PRO 51 HA 0.08 0.05 0.42 -0.51 4.44 4.48 1gxsA1 PRO 51 HB2 0.11 0.01 0.05 -0.04 2.28 2.42 1gxsA1 PRO 51 HB3 0.12 0.01 0.11 -0.04 2.02 2.22 1gxsA1 PRO 51 HG2 0.10 0.05 0.06 -0.04 2.03 2.20 1gxsA1 PRO 51 HG3 0.08 0.15 -0.02 -0.04 2.03 2.19 1gxsA1 PRO 51 HD2 0.07 0.06 0.15 -0.04 3.68 3.91 1gxsA1 PRO 51 HD3 0.06 0.40 -0.50 -0.04 3.65 3.57 1gxsA1 ALA 52 H 0.06 0.08 -0.26 -0.55 8.40 7.73 1gxsA1 ALA 52 HA 0.04 0.14 0.29 -0.75 4.34 4.05 1gxsA1 ALA 52 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1gxsA1 ALA 53 H 0.05 0.27 -0.42 -0.55 8.40 7.75 1gxsA1 ALA 53 HA 0.05 0.11 0.71 -0.75 4.34 4.46 1gxsA1 ALA 53 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 1gxsA1 ALA 54 H 0.08 0.18 -0.16 -0.55 8.40 7.95 1gxsA1 ALA 54 HA 0.08 0.05 0.36 -0.75 4.34 4.08 1gxsA1 ALA 54 HB3 0.09 0.00 0.03 -0.04 1.41 1.48 1gxsA1 PRO 55 HA 0.23 0.14 0.70 -0.51 4.44 5.00 1gxsA1 PRO 55 HB2 0.39 0.05 0.06 -0.04 2.28 2.74 1gxsA1 PRO 55 HB3 0.27 -0.03 0.13 -0.04 2.02 2.35 1gxsA1 PRO 55 HG2 0.14 -0.03 -0.00 -0.04 2.03 2.10 1gxsA1 PRO 55 HG3 0.14 -0.02 0.05 -0.04 2.03 2.16 1gxsA1 PRO 55 HD2 0.08 0.19 0.31 -0.04 3.68 4.22 1gxsA1 PRO 55 HD3 0.10 0.13 0.21 -0.04 3.65 4.06 1gxsA1 LEU 56 H 0.32 0.76 0.35 -0.55 8.37 9.25 1gxsA1 LEU 56 HA 0.29 0.19 0.99 -0.75 4.35 5.07 1gxsA1 LEU 56 HB2 0.49 0.05 0.01 -0.04 1.64 2.14 1gxsA1 LEU 56 HB3 0.50 0.04 0.08 -0.04 1.64 2.22 1gxsA1 LEU 56 HG 0.32 -0.09 -0.29 -0.04 1.64 1.55 1gxsA1 LEU 56 HD13 -0.14 0.02 -0.10 -0.04 0.93 0.67 1gxsA1 LEU 56 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 1gxsA1 VAL 57 H 0.14 0.73 0.31 -0.55 8.24 8.87 1gxsA1 VAL 57 HA 0.04 0.26 1.11 -0.75 4.13 4.78 1gxsA1 VAL 57 HB 0.11 -0.01 -0.02 -0.04 2.12 2.16 1gxsA1 VAL 57 HG13 0.19 -0.03 -0.29 -0.04 0.97 0.81 1gxsA1 VAL 57 HG23 0.16 -0.00 -0.29 -0.04 0.95 0.78 1gxsA1 LEU 58 H -0.12 0.57 0.35 -0.55 8.37 8.62 1gxsA1 LEU 58 HA -0.06 0.18 0.94 -0.75 4.35 4.66 1gxsA1 LEU 58 HB2 0.17 0.02 0.08 -0.04 1.64 1.88 1gxsA1 LEU 58 HB3 -0.01 -0.04 0.27 -0.04 1.64 1.82 1gxsA1 LEU 58 HG 0.00 -0.06 -0.25 -0.04 1.64 1.29 1gxsA1 LEU 58 HD13 -0.02 0.06 -0.03 -0.04 0.93 0.90 1gxsA1 LEU 58 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.90 1gxsA1 TRP 59 H 0.01 0.60 0.31 -0.55 7.97 8.35 1gxsA1 TRP 59 HA 0.00 0.40 1.15 -0.75 4.62 5.41 1gxsA1 TRP 59 HB2 -0.13 0.03 -0.08 -0.04 3.23 3.00 1gxsA1 TRP 59 HB3 -0.26 -0.02 0.04 -0.04 3.23 2.95 1gxsA1 TRP 59 HD1 0.33 -0.05 -0.17 -0.04 7.22 7.29 1gxsA1 TRP 59 HE1 0.03 -0.15 -0.09 -0.04 10.20 9.96 1gxsA1 TRP 59 HE3 0.09 0.04 -0.16 -0.04 7.59 7.52 1gxsA1 TRP 59 HZ2 -0.06 -0.03 -0.04 -0.04 7.44 7.27 1gxsA1 TRP 59 HZ3 0.16 0.04 -0.13 -0.04 7.13 7.16 1gxsA1 TRP 59 HH2 -0.03 0.03 -0.12 -0.04 7.19 7.03 1gxsA1 LEU 60 H -0.83 0.54 0.41 -0.55 8.37 7.95 1gxsA1 LEU 60 HA -0.09 0.17 1.15 -0.75 4.35 4.82 1gxsA1 LEU 60 HB2 -0.15 -0.07 0.03 -0.04 1.64 1.40 1gxsA1 LEU 60 HB3 0.02 0.12 0.03 -0.04 1.64 1.77 1gxsA1 LEU 60 HG -0.06 0.01 -0.27 -0.04 1.64 1.28 1gxsA1 LEU 60 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1gxsA1 LEU 60 HD23 -0.04 0.04 -0.01 -0.04 0.89 0.84 1gxsA1 ASN 61 H 0.04 0.10 0.22 -0.55 8.53 8.34 1gxsA1 ASN 61 HA -0.07 0.07 0.90 -0.75 4.76 4.91 1gxsA1 ASN 61 HB2 0.12 -0.04 -0.22 -0.04 2.88 2.69 1gxsA1 ASN 61 HB3 0.06 0.04 -0.01 -0.04 2.79 2.84 1gxsA1 ASN 61 HD21 0.32 0.04 -0.01 -0.04 7.03 7.34 1gxsA1 ASN 61 HD22 0.14 0.06 0.07 -0.04 7.74 7.97 1gxsA1 GLY 62 H -0.01 0.18 0.05 -0.55 8.43 8.10 1gxsA1 GLY 62 HA2 0.04 0.21 0.90 -0.51 4.01 4.65 1gxsA1 GLY 62 HA3 -0.26 -0.02 0.34 -0.51 4.01 3.56 1gxsA1 GLY 63 H -0.10 0.11 0.10 -0.55 8.43 7.99 1gxsA1 GLY 63 HA2 0.16 0.00 0.28 -0.51 4.01 3.95 1gxsA1 GLY 63 HA3 0.11 0.22 0.57 -0.51 4.01 4.40 1gxsA1 PRO 64 HA 0.19 -0.04 0.08 -0.51 4.44 4.16 1gxsA1 PRO 64 HB2 0.28 0.13 -0.01 -0.04 2.28 2.63 1gxsA1 PRO 64 HB3 0.35 -0.06 0.08 -0.04 2.02 2.34 1gxsA1 PRO 64 HG2 0.17 0.13 0.08 -0.04 2.03 2.37 1gxsA1 PRO 64 HG3 0.14 -0.00 0.07 -0.04 2.03 2.19 1gxsA1 PRO 64 HD2 0.22 0.24 0.68 -0.04 3.68 4.77 1gxsA1 PRO 64 HD3 0.06 -0.05 0.03 -0.04 3.65 3.65 1gxsA1 GLY 65 H 0.24 0.18 0.04 -0.55 8.43 8.33 1gxsA1 GLY 65 HA2 0.10 0.05 0.23 -0.51 4.01 3.88 1gxsA1 GLY 65 HA3 0.14 0.26 0.74 -0.51 4.01 4.64 1gxsA1 CYS 66 H -0.02 0.42 0.07 -0.55 8.50 8.42 1gxsA1 CYS 66 HA -0.16 0.19 0.96 -0.75 4.58 4.81 1gxsA1 CYS 66 HB2 -0.09 0.14 0.07 -0.04 2.97 3.05 1gxsA1 CYS 66 HB3 -0.11 -0.07 0.06 -0.04 2.97 2.81 1gxsA1 SER 67 H -0.05 0.19 0.16 -0.55 8.46 8.21 1gxsA1 SER 67 HA 0.04 0.16 0.80 -0.75 4.49 4.73 1gxsA1 SER 67 HB2 -0.04 0.14 0.09 -0.04 3.95 4.09 1gxsA1 SER 67 HB3 -0.04 0.08 0.22 -0.04 3.93 4.15 1gxsA1 SER 68 H 0.11 0.34 0.30 -0.55 8.46 8.67 1gxsA1 SER 68 HA 0.28 -0.03 0.55 -0.75 4.49 4.53 1gxsA1 SER 68 HB2 0.23 0.07 -0.02 -0.04 3.95 4.18 1gxsA1 SER 68 HB3 0.45 0.11 0.15 -0.04 3.93 4.59 1gxsA1 ILE 69 H 0.14 0.07 -0.21 -0.55 8.25 7.70 1gxsA1 ILE 69 HA -0.03 0.10 0.58 -0.75 4.18 4.07 1gxsA1 ILE 69 HB 0.17 -0.07 0.02 -0.04 1.89 1.97 1gxsA1 ILE 69 HG12 0.44 0.07 -0.04 -0.04 1.49 1.93 1gxsA1 ILE 69 HG13 0.31 -0.10 -0.21 -0.04 1.21 1.18 1gxsA1 ILE 69 HG23 0.27 0.04 -0.17 -0.04 0.93 1.03 1gxsA1 ILE 69 HD13 0.50 0.02 -0.14 -0.04 0.88 1.22 1gxsA1 GLY 70 H 0.03 -0.02 -0.20 -0.55 8.43 7.69 1gxsA1 GLY 70 HA2 0.00 0.16 0.33 -0.51 4.01 3.99 1gxsA1 GLY 70 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 1gxsA1 LEU 71 H 0.03 0.40 -0.10 -0.55 8.37 8.15 1gxsA1 LEU 71 HA 0.00 0.19 0.65 -0.75 4.35 4.43 1gxsA1 LEU 71 HB2 0.09 0.02 0.16 -0.04 1.64 1.87 1gxsA1 LEU 71 HB3 0.06 0.03 0.03 -0.04 1.64 1.71 1gxsA1 LEU 71 HG 0.02 -0.07 -0.04 -0.04 1.64 1.51 1gxsA1 LEU 71 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1gxsA1 LEU 71 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 1gxsA1 GLY 72 H 0.17 0.08 0.04 -0.55 8.43 8.18 1gxsA1 GLY 72 HA2 -0.24 -0.01 0.30 -0.51 4.01 3.55 1gxsA1 GLY 72 HA3 0.13 0.12 0.36 -0.51 4.01 4.10 1gxsA1 ALA 73 H -0.39 0.33 0.08 -0.55 8.40 7.87 1gxsA1 ALA 73 HA -0.78 -0.02 0.44 -0.75 4.34 3.23 1gxsA1 ALA 73 HB3 -0.93 0.02 0.10 -0.04 1.41 0.57 1gxsA1 MET 74 H -0.08 0.39 -0.13 -0.55 8.47 8.10 1gxsA1 MET 74 HA 0.03 0.24 0.64 -0.75 4.52 4.67 1gxsA1 MET 74 HB2 0.02 0.14 0.09 -0.04 2.15 2.35 1gxsA1 MET 74 HB3 0.05 -0.06 0.04 -0.04 2.03 2.02 1gxsA1 MET 74 HG2 0.16 0.04 -0.03 -0.04 2.63 2.76 1gxsA1 MET 74 HG3 0.10 -0.04 -0.06 -0.04 2.56 2.52 1gxsA1 MET 74 HE3 0.14 -0.00 -0.13 -0.04 2.10 2.06 1gxsA1 GLN 75 H -0.08 0.46 -0.15 -0.55 8.47 8.16 1gxsA1 GLN 75 HA -0.03 0.22 1.12 -0.75 4.36 4.92 1gxsA1 GLN 75 HB2 -0.03 0.00 0.14 -0.04 2.15 2.22 1gxsA1 GLN 75 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 1gxsA1 GLN 75 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.35 1gxsA1 GLN 75 HG3 -0.01 0.05 -0.14 -0.04 2.39 2.25 1gxsA1 GLN 75 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 1gxsA1 GLN 75 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1gxsA1 GLU 76 H -0.18 0.24 -0.05 -0.55 8.60 8.07 1gxsA1 GLU 76 HA -0.15 0.22 0.99 -0.75 4.29 4.60 1gxsA1 GLU 76 HB2 -0.39 -0.02 0.18 -0.04 2.09 1.82 1gxsA1 GLU 76 HB3 -0.37 -0.02 0.01 -0.04 1.99 1.57 1gxsA1 GLU 76 HG2 -0.09 0.08 -0.19 -0.04 2.34 2.10 1gxsA1 GLU 76 HG3 -0.10 0.02 -0.31 -0.04 2.34 1.91 1gxsA1 LEU 77 H -0.49 0.44 0.26 -0.55 8.37 8.04 1gxsA1 LEU 77 HA -0.44 0.27 0.68 -0.75 4.35 4.11 1gxsA1 LEU 77 HB2 -1.61 -0.10 0.14 -0.04 1.64 0.03 1gxsA1 LEU 77 HB3 -1.59 0.02 -0.09 -0.04 1.64 -0.06 1gxsA1 LEU 77 HG -0.90 0.16 -0.01 -0.04 1.64 0.85 1gxsA1 LEU 77 HD13 -0.88 -0.02 -0.14 -0.04 0.93 -0.16 1gxsA1 LEU 77 HD23 -2.49 -0.02 -0.05 -0.04 0.89 -1.71 1gxsA1 GLY 78 H -0.28 0.30 0.09 -0.55 8.43 8.00 1gxsA1 GLY 78 HA2 -0.10 -0.00 0.49 -0.51 4.01 3.88 1gxsA1 GLY 78 HA3 -0.30 0.11 0.44 -0.51 4.01 3.75 1gxsA1 ALA 79 H -0.34 0.09 0.18 -0.55 8.40 7.79 1gxsA1 ALA 79 HA -0.32 0.07 0.39 -0.75 4.34 3.73 1gxsA1 ALA 79 HB3 -0.73 0.00 0.09 -0.04 1.41 0.73 1gxsA1 PHE 80 H -0.08 0.11 -0.21 -0.55 8.34 7.61 1gxsA1 PHE 80 HA 0.05 0.28 1.13 -0.75 4.62 5.32 1gxsA1 PHE 80 HB2 0.15 -0.05 -0.10 -0.04 3.15 3.11 1gxsA1 PHE 80 HB3 0.10 0.05 0.04 -0.04 3.06 3.22 1gxsA1 PHE 80 HD2 0.21 0.01 -0.17 -0.04 7.28 7.30 1gxsA1 PHE 80 HE2 0.28 0.01 -0.10 -0.04 7.38 7.53 1gxsA1 PHE 80 HZ 0.13 0.03 -0.08 -0.04 7.32 7.36 1gxsA1 ARG 81 H 0.20 0.52 0.35 -0.55 8.46 8.99 1gxsA1 ARG 81 HA 0.08 0.38 0.72 -0.75 4.34 4.77 1gxsA1 ARG 81 HB2 0.08 -0.10 -0.05 -0.04 1.90 1.78 1gxsA1 ARG 81 HB3 0.05 0.03 0.08 -0.04 1.80 1.93 1gxsA1 ARG 81 HG2 0.03 -0.05 -0.56 -0.04 1.67 1.06 1gxsA1 ARG 81 HG3 0.04 -0.09 -0.17 -0.04 1.67 1.41 1gxsA1 ARG 81 HD2 -0.01 0.16 -0.07 -0.04 3.22 3.26 1gxsA1 ARG 81 HD3 -0.03 0.02 -0.35 -0.04 3.22 2.82 1gxsA1 VAL 82 H 0.06 0.27 0.16 -0.55 8.24 8.18 1gxsA1 VAL 82 HA 0.08 0.19 0.94 -0.75 4.13 4.59 1gxsA1 VAL 82 HB 0.03 -0.00 0.05 -0.04 2.12 2.16 1gxsA1 VAL 82 HG13 0.03 0.04 -0.09 -0.04 0.97 0.90 1gxsA1 VAL 82 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 1gxsA1 HIS 83 H 0.16 0.76 0.32 -0.55 8.41 9.11 1gxsA1 HIS 83 HA 0.02 0.09 0.51 -0.75 4.63 4.49 1gxsA1 HIS 83 HB2 0.02 0.15 -0.02 -0.04 3.26 3.37 1gxsA1 HIS 83 HB3 0.01 -0.19 0.14 -0.04 3.20 3.11 1gxsA1 HIS 83 HD2 0.02 0.09 0.07 -0.04 6.97 7.10 1gxsA1 HIS 83 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 1gxsA1 THR 84 H -0.54 0.16 0.17 -0.55 8.28 7.53 1gxsA1 THR 84 HA -0.14 0.15 0.45 -0.75 4.39 4.10 1gxsA1 THR 84 HB -0.17 0.03 0.10 -0.04 4.32 4.24 1gxsA1 THR 84 HG23 -0.08 0.02 0.08 -0.04 1.22 1.20 1gxsA1 ASN 85 H -0.32 -0.01 -0.41 -0.55 8.53 7.24 1gxsA1 ASN 85 HA -0.07 0.21 0.71 -0.75 4.76 4.86 1gxsA1 ASN 85 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 1gxsA1 ASN 85 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 1gxsA1 ASN 85 HD21 0.14 0.02 -0.03 -0.04 7.03 7.11 1gxsA1 ASN 85 HD22 0.10 0.07 -0.02 -0.04 7.74 7.84 1gxsA1 GLY 86 H -0.03 0.59 -0.19 -0.55 8.43 8.25 1gxsA1 GLY 86 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 1gxsA1 GLY 86 HA3 -0.02 0.07 0.20 -0.51 4.01 3.75 1gxsA1 GLU 87 H 0.03 -0.20 -0.41 -0.55 8.60 7.47 1gxsA1 GLU 87 HA -0.01 0.24 0.88 -0.75 4.29 4.65 1gxsA1 GLU 87 HB2 0.02 -0.07 -0.09 -0.04 2.09 1.90 1gxsA1 GLU 87 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.91 1gxsA1 GLU 87 HG2 -0.01 0.08 -0.16 -0.04 2.34 2.21 1gxsA1 GLU 87 HG3 -0.00 0.25 -0.28 -0.04 2.34 2.26 1gxsA1 SER 88 H 0.08 -0.14 0.08 -0.55 8.46 7.93 1gxsA1 SER 88 HA -0.00 0.25 1.04 -0.75 4.49 5.03 1gxsA1 SER 88 HB2 0.09 -0.15 0.06 -0.04 3.95 3.91 1gxsA1 SER 88 HB3 -0.01 0.20 0.09 -0.04 3.93 4.17 1gxsA1 LEU 89 H -0.02 0.72 0.28 -0.55 8.37 8.80 1gxsA1 LEU 89 HA 0.06 0.22 0.95 -0.75 4.35 4.83 1gxsA1 LEU 89 HB2 -0.12 0.05 0.02 -0.04 1.64 1.54 1gxsA1 LEU 89 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1gxsA1 LEU 89 HG -0.12 0.10 -0.24 -0.04 1.64 1.33 1gxsA1 LEU 89 HD13 -0.61 -0.03 -0.16 -0.04 0.93 0.09 1gxsA1 LEU 89 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.63 1gxsA1 LEU 90 H 0.15 0.58 0.38 -0.55 8.37 8.94 1gxsA1 LEU 90 HA 0.09 0.09 0.70 -0.75 4.35 4.48 1gxsA1 LEU 90 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1gxsA1 LEU 90 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 1gxsA1 LEU 90 HG 0.10 0.05 -0.07 -0.04 1.64 1.68 1gxsA1 LEU 90 HD13 0.06 0.02 -0.17 -0.04 0.93 0.80 1gxsA1 LEU 90 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 1gxsA1 LEU 91 H 0.10 0.08 0.14 -0.55 8.37 8.15 1gxsA1 LEU 91 HA 0.10 0.26 0.71 -0.75 4.35 4.66 1gxsA1 LEU 91 HB2 0.05 -0.08 0.11 -0.04 1.64 1.67 1gxsA1 LEU 91 HB3 -0.00 0.05 -0.16 -0.04 1.64 1.48 1gxsA1 LEU 91 HG 0.05 0.04 -0.04 -0.04 1.64 1.65 1gxsA1 LEU 91 HD13 0.14 0.01 -0.06 -0.04 0.93 0.99 1gxsA1 LEU 91 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.87 1gxsA1 ASN 92 H -0.08 0.72 0.25 -0.55 8.53 8.88 1gxsA1 ASN 92 HA -0.00 0.08 0.73 -0.75 4.76 4.81 1gxsA1 ASN 92 HB2 -0.01 0.05 -0.25 -0.04 2.88 2.63 1gxsA1 ASN 92 HB3 -0.08 0.13 0.01 -0.04 2.79 2.82 1gxsA1 ASN 92 HD21 0.01 0.05 -0.23 -0.04 7.03 6.83 1gxsA1 ASN 92 HD22 -0.08 0.27 -0.25 -0.04 7.74 7.64 1gxsA1 GLU 93 H -0.09 0.22 0.10 -0.55 8.60 8.29 1gxsA1 GLU 93 HA -0.15 0.10 0.36 -0.75 4.29 3.84 1gxsA1 GLU 93 HB2 -0.32 0.02 0.11 -0.04 2.09 1.86 1gxsA1 GLU 93 HB3 -0.16 0.01 0.09 -0.04 1.99 1.89 1gxsA1 GLU 93 HG2 -0.64 -0.02 -0.07 -0.04 2.34 1.57 1gxsA1 GLU 93 HG3 -0.68 0.01 -0.06 -0.04 2.34 1.57 1gxsA1 TYR 94 H 0.01 0.07 -0.44 -0.55 8.29 7.39 1gxsA1 TYR 94 HA 0.02 0.24 0.90 -0.75 4.56 4.97 1gxsA1 TYR 94 HB2 0.04 0.02 -0.01 -0.04 3.06 3.06 1gxsA1 TYR 94 HB3 0.08 -0.00 0.12 -0.04 2.98 3.14 1gxsA1 TYR 94 HD2 0.01 0.02 -0.04 -0.04 7.15 7.11 1gxsA1 TYR 94 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1gxsA1 ALA 95 H -0.02 0.42 -0.35 -0.55 8.40 7.90 1gxsA1 ALA 95 HA -0.00 0.17 0.27 -0.75 4.34 4.02 1gxsA1 ALA 95 HB3 -0.15 -0.02 -0.02 -0.04 1.41 1.18 1gxsA1 TRP 96 H 0.13 0.58 0.28 -0.55 7.97 8.41 1gxsA1 TRP 96 HA -0.08 0.10 0.35 -0.75 4.62 4.24 1gxsA1 TRP 96 HB2 -0.15 0.06 0.11 -0.04 3.23 3.20 1gxsA1 TRP 96 HB3 -0.11 -0.04 0.03 -0.04 3.23 3.07 1gxsA1 TRP 96 HD1 -0.07 0.22 -0.05 -0.04 7.22 7.28 1gxsA1 TRP 96 HE1 -0.08 0.02 -0.03 -0.04 10.20 10.07 1gxsA1 TRP 96 HE3 -0.07 -0.00 -0.10 -0.04 7.59 7.38 1gxsA1 TRP 96 HZ2 -0.06 0.01 -0.06 -0.04 7.44 7.28 1gxsA1 TRP 96 HZ3 0.20 -0.04 -0.10 -0.04 7.13 7.15 1gxsA1 TRP 96 HH2 0.10 -0.04 -0.08 -0.04 7.19 7.12 1gxsA1 ASN 97 H -0.08 0.09 -0.31 -0.55 8.53 7.69 1gxsA1 ASN 97 HA -0.05 0.27 0.63 -0.75 4.76 4.86 1gxsA1 ASN 97 HB2 -0.23 0.19 -0.02 -0.04 2.88 2.78 1gxsA1 ASN 97 HB3 -0.22 -0.10 0.06 -0.04 2.79 2.49 1gxsA1 ASN 97 HD21 -2.00 -0.10 -0.01 -0.04 7.03 4.88 1gxsA1 ASN 97 HD22 -0.79 0.44 -0.03 -0.04 7.74 7.33 1gxsA1 LYS 98 H -0.05 0.38 -0.48 -0.55 8.42 7.71 1gxsA1 LYS 98 HA -0.07 0.14 0.60 -0.75 4.32 4.24 1gxsA1 LYS 98 HB2 -0.03 0.21 0.04 -0.04 1.87 2.05 1gxsA1 LYS 98 HB3 -0.04 -0.04 -0.01 -0.04 1.79 1.65 1gxsA1 LYS 98 HG2 -0.06 0.06 0.11 -0.04 1.46 1.52 1gxsA1 LYS 98 HG3 -0.11 -0.14 -0.02 -0.04 1.46 1.15 1gxsA1 LYS 98 HD2 -0.06 0.06 -0.04 -0.04 1.69 1.60 1gxsA1 LYS 98 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 1gxsA1 LYS 98 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 1gxsA1 LYS 98 HE3 -0.11 -0.06 0.00 -0.04 2.99 2.79 1gxsA1 ALA 99 H -0.04 0.33 -0.17 -0.55 8.40 7.97 1gxsA1 ALA 99 HA -0.03 0.17 0.81 -0.75 4.34 4.53 1gxsA1 ALA 99 HB3 -0.11 -0.00 0.02 -0.04 1.41 1.28 1gxsA1 ALA 100 H -0.01 0.22 0.01 -0.55 8.40 8.07 1gxsA1 ALA 100 HA 0.06 0.11 0.47 -0.75 4.34 4.23 1gxsA1 ALA 100 HB3 0.06 0.02 -0.20 -0.04 1.41 1.25 1gxsA1 ASN 101 H 0.15 0.70 0.21 -0.55 8.53 9.04 1gxsA1 ASN 101 HA -0.02 0.08 0.82 -0.75 4.76 4.89 1gxsA1 ASN 101 HB2 0.35 0.09 0.26 -0.04 2.88 3.54 1gxsA1 ASN 101 HB3 0.33 -0.05 0.05 -0.04 2.79 3.09 1gxsA1 ASN 101 HD21 0.24 0.23 0.06 -0.04 7.03 7.51 1gxsA1 ASN 101 HD22 0.33 0.29 -0.12 -0.04 7.74 8.20 1gxsA1 ILE 102 H -0.12 0.75 0.24 -0.55 8.25 8.58 1gxsA1 ILE 102 HA -0.05 0.27 1.00 -0.75 4.18 4.64 1gxsA1 ILE 102 HB -0.32 -0.08 0.11 -0.04 1.89 1.55 1gxsA1 ILE 102 HG12 -0.07 0.14 -0.26 -0.04 1.49 1.26 1gxsA1 ILE 102 HG13 -0.06 -0.11 -0.20 -0.04 1.21 0.81 1gxsA1 ILE 102 HG23 -0.66 -0.02 -0.18 -0.04 0.93 0.03 1gxsA1 ILE 102 HD13 0.11 0.04 -0.33 -0.04 0.88 0.65 1gxsA1 LEU 103 H -0.15 0.74 0.36 -0.55 8.37 8.77 1gxsA1 LEU 103 HA 0.05 0.16 0.98 -0.75 4.35 4.78 1gxsA1 LEU 103 HB2 -0.65 0.04 -0.07 -0.04 1.64 0.92 1gxsA1 LEU 103 HB3 -0.33 -0.04 0.17 -0.04 1.64 1.40 1gxsA1 LEU 103 HG -0.29 -0.06 -0.35 -0.04 1.64 0.90 1gxsA1 LEU 103 HD13 -0.63 0.02 -0.20 -0.04 0.93 0.08 1gxsA1 LEU 103 HD23 -1.53 0.00 -0.14 -0.04 0.89 -0.82 1gxsA1 PHE 104 H 0.21 0.79 0.33 -0.55 8.34 9.11 1gxsA1 PHE 104 HA 0.16 0.27 1.06 -0.75 4.62 5.36 1gxsA1 PHE 104 HB2 0.23 -0.03 0.20 -0.04 3.15 3.51 1gxsA1 PHE 104 HB3 0.20 -0.12 -0.12 -0.04 3.06 2.98 1gxsA1 PHE 104 HD2 0.09 0.12 -0.00 -0.04 7.28 7.44 1gxsA1 PHE 104 HE2 -0.45 -0.02 -0.13 -0.04 7.38 6.75 1gxsA1 PHE 104 HZ -0.33 0.02 -0.18 -0.04 7.32 6.79 1gxsA1 ALA 105 H 0.12 0.35 0.21 -0.55 8.40 8.53 1gxsA1 ALA 105 HA 0.03 0.26 1.03 -0.75 4.34 4.91 1gxsA1 ALA 105 HB3 -0.37 0.01 -0.04 -0.04 1.41 0.98 1gxsA1 GLU 106 H 0.08 0.56 0.25 -0.55 8.60 8.94 1gxsA1 GLU 106 HA 0.07 -0.10 0.84 -0.75 4.29 4.35 1gxsA1 GLU 106 HB2 0.17 0.02 0.29 -0.04 2.09 2.53 1gxsA1 GLU 106 HB3 0.09 0.18 0.04 -0.04 1.99 2.25 1gxsA1 GLU 106 HG2 0.10 -0.17 0.09 -0.04 2.34 2.31 1gxsA1 GLU 106 HG3 0.21 0.01 -0.01 -0.04 2.34 2.51 1gxsA1 SER 107 H -0.01 0.34 0.19 -0.55 8.46 8.43 1gxsA1 SER 107 HA -0.06 0.09 0.61 -0.75 4.49 4.37 1gxsA1 SER 107 HB2 -0.19 0.05 -0.38 -0.04 3.95 3.39 1gxsA1 SER 107 HB3 -0.15 -0.00 -0.06 -0.04 3.93 3.67 1gxsA1 PRO 108 HA -0.07 0.05 0.26 -0.51 4.44 4.17 1gxsA1 PRO 108 HB2 -0.02 0.14 0.02 -0.04 2.28 2.38 1gxsA1 PRO 108 HB3 -0.09 -0.04 0.05 -0.04 2.02 1.90 1gxsA1 PRO 108 HG2 0.02 0.16 -0.11 -0.04 2.03 2.06 1gxsA1 PRO 108 HG3 0.00 -0.03 -0.01 -0.04 2.03 1.95 1gxsA1 PRO 108 HD2 0.02 0.06 0.39 -0.04 3.68 4.12 1gxsA1 PRO 108 HD3 -0.20 0.00 0.01 -0.04 3.65 3.43 1gxsA1 ALA 109 H -0.01 0.08 -0.03 -0.55 8.40 7.90 1gxsA1 ALA 109 HA 0.05 0.04 0.28 -0.75 4.34 3.95 1gxsA1 ALA 109 HB3 0.00 -0.01 -0.23 -0.04 1.41 1.13 1gxsA1 GLY 110 H 0.10 0.66 -0.08 -0.55 8.43 8.57 1gxsA1 GLY 110 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 1gxsA1 GLY 110 HA3 0.06 0.15 0.73 -0.51 4.01 4.43 1gxsA1 VAL 111 H 0.05 0.31 -0.13 -0.55 8.24 7.93 1gxsA1 VAL 111 HA 0.01 0.18 0.80 -0.75 4.13 4.36 1gxsA1 VAL 111 HB 0.03 0.01 -0.15 -0.04 2.12 1.96 1gxsA1 VAL 111 HG13 0.01 0.01 -0.35 -0.04 0.97 0.60 1gxsA1 VAL 111 HG23 0.04 0.07 -0.30 -0.04 0.95 0.71 1gxsA1 GLY 112 H -0.05 0.23 0.06 -0.55 8.43 8.12 1gxsA1 GLY 112 HA2 -0.22 0.07 0.33 -0.51 4.01 3.68 1gxsA1 GLY 112 HA3 -0.15 -0.13 0.33 -0.51 4.01 3.55 1gxsA1 PHE 113 H 0.04 0.01 0.27 -0.55 8.34 8.11 1gxsA1 PHE 113 HA 0.04 0.21 0.76 -0.75 4.62 4.88 1gxsA1 PHE 113 HB2 -0.19 -0.07 0.08 -0.04 3.15 2.92 1gxsA1 PHE 113 HB3 -0.18 0.03 0.07 -0.04 3.06 2.94 1gxsA1 PHE 113 HD2 -0.25 -0.00 -0.01 -0.04 7.28 6.98 1gxsA1 PHE 113 HE2 -0.18 0.01 -0.05 -0.04 7.38 7.12 1gxsA1 PHE 113 HZ -0.17 0.03 -0.05 -0.04 7.32 7.09 1gxsA1 SER 114 H 0.22 0.32 0.19 -0.55 8.46 8.65 1gxsA1 SER 114 HA 0.45 0.13 0.72 -0.75 4.49 5.04 1gxsA1 SER 114 HB2 0.12 0.10 0.18 -0.04 3.95 4.31 1gxsA1 SER 114 HB3 0.11 -0.01 0.10 -0.04 3.93 4.10 1gxsA1 TYR 115 H -0.04 0.57 0.39 -0.55 8.29 8.66 1gxsA1 TYR 115 HA 0.07 0.06 0.86 -0.75 4.56 4.79 1gxsA1 TYR 115 HB2 0.04 0.03 -0.06 -0.04 3.06 3.03 1gxsA1 TYR 115 HB3 0.09 0.11 -0.52 -0.04 2.98 2.63 1gxsA1 TYR 115 HD2 0.04 0.12 -0.21 -0.04 7.15 7.06 1gxsA1 TYR 115 HE2 -0.49 -0.00 -0.09 -0.04 6.85 6.23 1gxsA1 SER 116 H 0.16 0.28 0.09 -0.55 8.46 8.44 1gxsA1 SER 116 HA -0.10 0.25 0.89 -0.75 4.49 4.79 1gxsA1 SER 116 HB2 0.01 -0.03 -0.10 -0.04 3.95 3.78 1gxsA1 SER 116 HB3 0.05 0.06 -0.13 -0.04 3.93 3.87 1gxsA1 ASN 117 H 0.06 0.60 0.17 -0.55 8.53 8.81 1gxsA1 ASN 117 HA 0.11 0.10 0.77 -0.75 4.76 4.99 1gxsA1 ASN 117 HB2 0.06 0.16 0.26 -0.04 2.88 3.32 1gxsA1 ASN 117 HB3 0.06 -0.05 0.12 -0.04 2.79 2.88 1gxsA1 ASN 117 HD21 0.15 -0.02 0.02 -0.04 7.03 7.13 1gxsA1 ASN 117 HD22 0.08 -0.01 0.07 -0.04 7.74 7.84 1gxsA1 THR 118 H 0.04 0.11 -0.11 -0.55 8.28 7.77 1gxsA1 THR 118 HA 0.03 0.16 0.87 -0.75 4.39 4.70 1gxsA1 THR 118 HB 0.02 -0.08 0.16 -0.04 4.32 4.38 1gxsA1 THR 118 HG23 0.02 -0.05 -0.03 -0.04 1.22 1.12 1gxsA1 SER 119 H 0.03 0.26 0.02 -0.55 8.46 8.22 1gxsA1 SER 119 HA 0.04 0.11 0.22 -0.75 4.49 4.11 1gxsA1 SER 119 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1gxsA1 SER 119 HB3 0.03 0.08 0.07 -0.04 3.93 4.07 1gxsA1 SER 120 H 0.03 0.09 -0.34 -0.55 8.46 7.68 1gxsA1 SER 120 HA 0.03 0.11 0.38 -0.75 4.49 4.26 1gxsA1 SER 120 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1gxsA1 SER 120 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1gxsA1 ASP 121 H 0.03 0.40 -0.38 -0.55 8.40 7.90 1gxsA1 ASP 121 HA 0.02 0.05 0.38 -0.75 4.63 4.32 1gxsA1 ASP 121 HB2 0.03 0.30 0.08 -0.04 2.71 3.07 1gxsA1 ASP 121 HB3 0.02 -0.05 -0.06 -0.04 2.70 2.57 1gxsA1 LEU 122 H 0.04 0.46 -0.41 -0.55 8.37 7.90 1gxsA1 LEU 122 HA 0.04 0.12 0.36 -0.75 4.35 4.11 1gxsA1 LEU 122 HB2 0.04 0.16 0.10 -0.04 1.64 1.90 1gxsA1 LEU 122 HB3 0.04 -0.03 0.08 -0.04 1.64 1.70 1gxsA1 LEU 122 HG 0.05 0.11 0.01 -0.04 1.64 1.77 1gxsA1 LEU 122 HD13 0.05 -0.05 -0.26 -0.04 0.93 0.63 1gxsA1 LEU 122 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1gxsA1 SER 123 H 0.04 0.42 -0.55 -0.55 8.46 7.82 1gxsA1 SER 123 HA 0.05 0.11 0.87 -0.75 4.49 4.77 1gxsA1 SER 123 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 1gxsA1 SER 123 HB3 0.03 0.07 0.17 -0.04 3.93 4.16 1gxsA1 MET 124 H 0.06 0.17 0.05 -0.55 8.47 8.21 1gxsA1 MET 124 HA 0.04 0.17 0.75 -0.75 4.52 4.73 1gxsA1 MET 124 HB2 0.06 0.06 -0.02 -0.04 2.15 2.21 1gxsA1 MET 124 HB3 0.05 -0.13 0.02 -0.04 2.03 1.93 1gxsA1 MET 124 HG2 0.03 0.22 -0.29 -0.04 2.63 2.55 1gxsA1 MET 124 HG3 0.02 -0.02 -0.09 -0.04 2.56 2.43 1gxsA1 MET 124 HE3 0.02 0.05 -0.04 -0.04 2.10 2.09 1gxsA1 GLY 125 H 0.06 0.25 0.22 -0.55 8.43 8.41 1gxsA1 GLY 125 HA2 0.10 0.17 0.57 -0.51 4.01 4.35 1gxsA1 GLY 125 HA3 0.08 0.07 0.29 -0.51 4.01 3.93 1gxsA1 ASP 126 H 0.12 0.23 0.14 -0.55 8.40 8.34 1gxsA1 ASP 126 HA 0.16 0.07 0.28 -0.75 4.63 4.39 1gxsA1 ASP 126 HB2 0.13 0.01 0.15 -0.04 2.71 2.96 1gxsA1 ASP 126 HB3 0.14 0.08 -0.05 -0.04 2.70 2.83 1gxsA1 ASP 127 H 0.07 0.13 -0.04 -0.55 8.40 8.00 1gxsA1 ASP 127 HA 0.05 0.13 0.49 -0.75 4.63 4.54 1gxsA1 ASP 127 HB2 0.04 -0.01 0.09 -0.04 2.71 2.78 1gxsA1 ASP 127 HB3 0.03 0.08 0.03 -0.04 2.70 2.80 1gxsA1 LYS 128 H 0.04 0.07 -0.25 -0.55 8.42 7.73 1gxsA1 LYS 128 HA 0.03 0.09 0.37 -0.75 4.32 4.05 1gxsA1 LYS 128 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 1gxsA1 LYS 128 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 1gxsA1 LYS 128 HG2 0.03 0.11 0.01 -0.04 1.46 1.57 1gxsA1 LYS 128 HG3 0.02 0.01 -0.11 -0.04 1.46 1.35 1gxsA1 LYS 128 HD2 0.03 -0.08 0.07 -0.04 1.69 1.66 1gxsA1 LYS 128 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1gxsA1 LYS 128 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1gxsA1 LYS 128 HE3 0.02 0.04 -0.01 -0.04 2.99 3.01 1gxsA1 MET 129 H 0.02 0.51 -0.09 -0.55 8.47 8.37 1gxsA1 MET 129 HA -0.07 0.03 0.44 -0.75 4.52 4.17 1gxsA1 MET 129 HB2 -0.08 -0.01 0.05 -0.04 2.15 2.07 1gxsA1 MET 129 HB3 -0.01 0.10 0.12 -0.04 2.03 2.20 1gxsA1 MET 129 HG2 -0.75 -0.06 -0.07 -0.04 2.63 1.70 1gxsA1 MET 129 HG3 -0.34 0.03 -0.24 -0.04 2.56 1.96 1gxsA1 MET 129 HE3 -0.90 0.03 -0.16 -0.04 2.10 1.02 1gxsA1 ALA 130 H 0.02 0.39 -0.26 -0.55 8.40 8.00 1gxsA1 ALA 130 HA 0.02 0.00 0.28 -0.75 4.34 3.89 1gxsA1 ALA 130 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1gxsA1 GLN 131 H 0.04 0.51 -0.01 -0.55 8.47 8.46 1gxsA1 GLN 131 HA 0.12 0.04 0.45 -0.75 4.36 4.22 1gxsA1 GLN 131 HB2 0.05 0.04 0.16 -0.04 2.15 2.35 1gxsA1 GLN 131 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.01 1gxsA1 GLN 131 HG2 0.03 0.08 0.07 -0.04 2.40 2.54 1gxsA1 GLN 131 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.36 1gxsA1 GLN 131 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.92 1gxsA1 GLN 131 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1gxsA1 ASP 132 H 0.04 0.63 -0.08 -0.55 8.40 8.44 1gxsA1 ASP 132 HA 0.06 0.04 0.49 -0.75 4.63 4.47 1gxsA1 ASP 132 HB2 -0.00 0.11 0.13 -0.04 2.71 2.91 1gxsA1 ASP 132 HB3 0.01 -0.07 -0.07 -0.04 2.70 2.53 1gxsA1 THR 133 H 0.03 0.54 -0.17 -0.55 8.28 8.14 1gxsA1 THR 133 HA 0.09 0.04 0.59 -0.75 4.39 4.36 1gxsA1 THR 133 HB 0.03 0.05 0.07 -0.04 4.32 4.42 1gxsA1 THR 133 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1gxsA1 TYR 134 H 0.19 0.59 -0.05 -0.55 8.29 8.47 1gxsA1 TYR 134 HA 0.04 0.01 0.40 -0.75 4.56 4.25 1gxsA1 TYR 134 HB2 0.01 0.00 0.10 -0.04 3.06 3.12 1gxsA1 TYR 134 HB3 0.02 0.11 0.21 -0.04 2.98 3.27 1gxsA1 TYR 134 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.05 1gxsA1 TYR 134 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 1gxsA1 THR 135 H 0.09 0.55 -0.14 -0.55 8.28 8.23 1gxsA1 THR 135 HA -0.20 -0.00 0.37 -0.75 4.39 3.80 1gxsA1 THR 135 HB 0.06 0.09 0.10 -0.04 4.32 4.53 1gxsA1 THR 135 HG23 0.01 0.00 0.02 -0.04 1.22 1.22 1gxsA1 PHE 136 H 0.18 0.37 -0.33 -0.55 8.34 8.01 1gxsA1 PHE 136 HA 0.02 0.02 0.40 -0.75 4.62 4.30 1gxsA1 PHE 136 HB2 0.02 -0.05 0.07 -0.04 3.15 3.15 1gxsA1 PHE 136 HB3 -0.01 0.14 0.17 -0.04 3.06 3.32 1gxsA1 PHE 136 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 1gxsA1 PHE 136 HE2 -0.06 0.01 -0.18 -0.04 7.38 7.11 1gxsA1 PHE 136 HZ -0.31 -0.01 -0.20 -0.04 7.32 6.76 1gxsA1 LEU 137 H 0.04 0.48 -0.27 -0.55 8.37 8.06 1gxsA1 LEU 137 HA -0.38 -0.03 0.27 -0.75 4.35 3.46 1gxsA1 LEU 137 HB2 0.07 0.14 0.17 -0.04 1.64 1.97 1gxsA1 LEU 137 HB3 -0.04 0.06 0.14 -0.04 1.64 1.76 1gxsA1 LEU 137 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 1gxsA1 LEU 137 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.61 1gxsA1 LEU 137 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.97 1gxsA1 VAL 138 H -0.24 0.54 0.00 -0.55 8.24 7.99 1gxsA1 VAL 138 HA 0.23 0.02 0.30 -0.75 4.13 3.93 1gxsA1 VAL 138 HB 0.03 -0.00 0.06 -0.04 2.12 2.17 1gxsA1 VAL 138 HG13 -0.61 0.07 0.01 -0.04 0.97 0.39 1gxsA1 VAL 138 HG23 -0.15 0.03 -0.02 -0.04 0.95 0.77 1gxsA1 LYS 139 H -0.09 0.43 -0.33 -0.55 8.42 7.87 1gxsA1 LYS 139 HA -0.05 0.02 0.38 -0.75 4.32 3.91 1gxsA1 LYS 139 HB2 -0.06 0.11 0.04 -0.04 1.87 1.92 1gxsA1 LYS 139 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.65 1gxsA1 LYS 139 HG2 -0.02 0.22 0.08 -0.04 1.46 1.69 1gxsA1 LYS 139 HG3 0.03 0.03 -0.02 -0.04 1.46 1.45 1gxsA1 LYS 139 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1gxsA1 LYS 139 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1gxsA1 LYS 139 HE2 0.02 0.13 0.04 -0.04 2.99 3.14 1gxsA1 LYS 139 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 1gxsA1 TRP 140 H -0.21 0.59 -0.08 -0.55 7.97 7.73 1gxsA1 TRP 140 HA -0.33 -0.01 0.48 -0.75 4.62 4.01 1gxsA1 TRP 140 HB2 -1.22 0.01 0.00 -0.04 3.23 1.98 1gxsA1 TRP 140 HB3 -0.83 0.10 0.07 -0.04 3.23 2.53 1gxsA1 TRP 140 HD1 -1.13 -0.01 -0.14 -0.04 7.22 5.90 1gxsA1 TRP 140 HE1 -1.65 -0.03 -0.18 -0.04 10.20 8.30 1gxsA1 TRP 140 HE3 -1.32 0.07 -0.28 -0.04 7.59 6.02 1gxsA1 TRP 140 HZ2 -2.71 -0.03 -0.15 -0.04 7.44 4.50 1gxsA1 TRP 140 HZ3 -1.00 0.06 -0.13 -0.04 7.13 6.01 1gxsA1 TRP 140 HH2 -1.86 0.02 -0.13 -0.04 7.19 5.18 1gxsA1 PHE 141 H 0.09 0.57 -0.12 -0.55 8.34 8.32 1gxsA1 PHE 141 HA -0.15 0.06 0.26 -0.75 4.62 4.04 1gxsA1 PHE 141 HB2 0.09 0.11 0.07 -0.04 3.15 3.38 1gxsA1 PHE 141 HB3 -0.16 -0.03 -0.13 -0.04 3.06 2.69 1gxsA1 PHE 141 HD2 0.05 0.02 -0.22 -0.04 7.28 7.09 1gxsA1 PHE 141 HE2 -0.20 0.10 -0.13 -0.04 7.38 7.11 1gxsA1 PHE 141 HZ -0.57 -0.01 -0.07 -0.04 7.32 6.62 1gxsA1 GLU 142 H -0.06 0.41 -0.23 -0.55 8.60 8.18 1gxsA1 GLU 142 HA -0.20 0.02 0.43 -0.75 4.29 3.79 1gxsA1 GLU 142 HB2 -0.11 0.14 0.08 -0.04 2.09 2.16 1gxsA1 GLU 142 HB3 -0.13 -0.06 0.02 -0.04 1.99 1.78 1gxsA1 GLU 142 HG2 -0.09 0.25 0.09 -0.04 2.34 2.55 1gxsA1 GLU 142 HG3 -0.08 -0.07 0.02 -0.04 2.34 2.17 1gxsA1 ARG 143 H -0.29 0.34 -0.37 -0.55 8.46 7.59 1gxsA1 ARG 143 HA -0.30 0.04 0.66 -0.75 4.34 3.99 1gxsA1 ARG 143 HB2 -0.23 0.03 0.09 -0.04 1.90 1.74 1gxsA1 ARG 143 HB3 -0.45 0.12 0.04 -0.04 1.80 1.47 1gxsA1 ARG 143 HG2 -0.78 -0.10 -0.06 -0.04 1.67 0.69 1gxsA1 ARG 143 HG3 -0.30 -0.05 0.10 -0.04 1.67 1.37 1gxsA1 ARG 143 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 1gxsA1 ARG 143 HD3 -0.08 -0.02 -0.20 -0.04 3.22 2.88 1gxsA1 PHE 144 H -0.46 0.42 -0.33 -0.55 8.34 7.43 1gxsA1 PHE 144 HA -0.42 0.06 0.72 -0.75 4.62 4.23 1gxsA1 PHE 144 HB2 -1.93 0.11 0.03 -0.04 3.15 1.32 1gxsA1 PHE 144 HB3 -0.69 -0.08 0.06 -0.04 3.06 2.30 1gxsA1 PHE 144 HD2 -1.20 0.08 -0.11 -0.04 7.28 6.02 1gxsA1 PHE 144 HE2 -0.85 -0.01 -0.14 -0.04 7.38 6.33 1gxsA1 PHE 144 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 1gxsA1 PRO 145 HA 0.01 0.14 0.38 -0.51 4.44 4.45 1gxsA1 PRO 145 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 1gxsA1 PRO 145 HB3 -0.10 0.10 0.10 -0.04 2.02 2.09 1gxsA1 PRO 145 HG2 0.02 -0.05 0.03 -0.04 2.03 2.00 1gxsA1 PRO 145 HG3 -0.09 0.04 0.03 -0.04 2.03 1.98 1gxsA1 PRO 145 HD2 -0.26 0.06 -0.00 -0.04 3.68 3.44 1gxsA1 PRO 145 HD3 -0.23 0.28 -0.33 -0.04 3.65 3.33 1gxsA1 HIS 146 H 0.17 0.10 -0.26 -0.55 8.41 7.88 1gxsA1 HIS 146 HA -0.01 0.10 0.51 -0.75 4.63 4.48 1gxsA1 HIS 146 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.16 1gxsA1 HIS 146 HB3 -0.13 0.03 0.11 -0.04 3.20 3.17 1gxsA1 HIS 146 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 1gxsA1 HIS 146 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1gxsA1 TYR 147 H 0.33 0.37 -0.45 -0.55 8.29 7.99 1gxsA1 TYR 147 HA 0.24 0.19 0.73 -0.75 4.56 4.96 1gxsA1 TYR 147 HB2 0.17 0.14 0.03 -0.04 3.06 3.36 1gxsA1 TYR 147 HB3 0.37 -0.06 0.08 -0.04 2.98 3.32 1gxsA1 TYR 147 HD2 0.20 0.00 -0.12 -0.04 7.15 7.19 1gxsA1 TYR 147 HE2 0.35 -0.01 -0.10 -0.04 6.85 7.04 1gxsA1 ASN 148 H 0.20 0.48 0.04 -0.55 8.53 8.71 1gxsA1 ASN 148 HA 0.02 0.07 0.45 -0.75 4.76 4.56 1gxsA1 ASN 148 HB2 0.09 0.10 0.21 -0.04 2.88 3.24 1gxsA1 ASN 148 HB3 -0.12 -0.06 0.06 -0.04 2.79 2.62 1gxsA1 ASN 148 HD21 -0.72 -0.02 -0.03 -0.04 7.03 6.21 1gxsA1 ASN 148 HD22 -0.32 -0.05 0.01 -0.04 7.74 7.34 1gxsA1 TYR 149 H -0.33 0.66 0.34 -0.55 8.29 8.41 1gxsA1 TYR 149 HA 0.04 -0.01 0.29 -0.75 4.56 4.13 1gxsA1 TYR 149 HB2 0.04 0.17 0.04 -0.04 3.06 3.28 1gxsA1 TYR 149 HB3 0.04 -0.06 0.12 -0.04 2.98 3.04 1gxsA1 TYR 149 HD2 0.03 0.06 -0.15 -0.04 7.15 7.05 1gxsA1 TYR 149 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 1gxsA1 ARG 150 H 0.21 0.33 -0.73 -0.55 8.46 7.72 1gxsA1 ARG 150 HA 0.17 0.02 0.36 -0.75 4.34 4.13 1gxsA1 ARG 150 HB2 0.23 0.04 -0.01 -0.04 1.90 2.13 1gxsA1 ARG 150 HB3 0.36 -0.03 0.01 -0.04 1.80 2.10 1gxsA1 ARG 150 HG2 0.35 -0.06 -0.03 -0.04 1.67 1.88 1gxsA1 ARG 150 HG3 0.22 -0.06 0.09 -0.04 1.67 1.88 1gxsA1 ARG 150 HD2 0.11 -0.04 0.03 -0.04 3.22 3.28 1gxsA1 ARG 150 HD3 0.07 0.00 0.02 -0.04 3.22 3.28 1gxsA1 GLU 151 H 0.15 0.11 0.19 -0.55 8.60 8.51 1gxsA1 GLU 151 HA 0.07 0.15 0.58 -0.75 4.29 4.34 1gxsA1 GLU 151 HB2 0.13 0.03 0.23 -0.04 2.09 2.44 1gxsA1 GLU 151 HB3 0.16 -0.07 0.12 -0.04 1.99 2.15 1gxsA1 GLU 151 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1gxsA1 GLU 151 HG3 0.06 0.02 0.08 -0.04 2.34 2.46 1gxsA1 PHE 152 H 0.02 0.56 0.41 -0.55 8.34 8.78 1gxsA1 PHE 152 HA 0.09 0.34 1.12 -0.75 4.62 5.41 1gxsA1 PHE 152 HB2 0.21 0.13 -0.18 -0.04 3.15 3.26 1gxsA1 PHE 152 HB3 0.14 -0.05 -0.22 -0.04 3.06 2.89 1gxsA1 PHE 152 HD2 0.16 -0.00 -0.19 -0.04 7.28 7.21 1gxsA1 PHE 152 HE2 -0.13 -0.06 -0.14 -0.04 7.38 7.01 1gxsA1 PHE 152 HZ -0.02 -0.07 -0.09 -0.04 7.32 7.10 1gxsA1 TYR 153 H -0.18 0.66 0.44 -0.55 8.29 8.66 1gxsA1 TYR 153 HA -0.06 0.17 1.12 -0.75 4.56 5.04 1gxsA1 TYR 153 HB2 -0.05 -0.02 0.02 -0.04 3.06 2.97 1gxsA1 TYR 153 HB3 -0.03 0.01 -0.03 -0.04 2.98 2.88 1gxsA1 TYR 153 HD2 -0.01 0.04 -0.17 -0.04 7.15 6.96 1gxsA1 TYR 153 HE2 -0.01 0.04 -0.17 -0.04 6.85 6.67 1gxsA1 ILE 154 H 0.15 0.48 0.39 -0.55 8.25 8.73 1gxsA1 ILE 154 HA -0.13 0.19 1.04 -0.75 4.18 4.53 1gxsA1 ILE 154 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 1gxsA1 ILE 154 HG12 -0.08 0.04 -0.03 -0.04 1.49 1.37 1gxsA1 ILE 154 HG13 -0.35 -0.01 -0.24 -0.04 1.21 0.57 1gxsA1 ILE 154 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1gxsA1 ILE 154 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.51 1gxsA1 ALA 155 H 0.01 0.77 0.38 -0.55 8.40 9.00 1gxsA1 ALA 155 HA 0.04 0.17 1.19 -0.75 4.34 4.99 1gxsA1 ALA 155 HB3 0.40 0.00 -0.04 -0.04 1.41 1.73 1gxsA1 GLY 156 H -0.18 0.60 0.46 -0.55 8.43 8.76 1gxsA1 GLY 156 HA2 -2.43 0.01 0.24 -0.51 4.01 1.32 1gxsA1 GLY 156 HA3 -0.91 0.19 0.97 -0.51 4.01 3.76 1gxsA1 GLU 157 H -0.54 0.41 0.29 -0.55 8.60 8.21 1gxsA1 GLU 157 HA -0.05 0.32 0.72 -0.75 4.29 4.53 1gxsA1 GLU 157 HB2 0.02 -0.10 0.27 -0.04 2.09 2.24 1gxsA1 GLU 157 HB3 0.04 0.05 0.21 -0.04 1.99 2.25 1gxsA1 GLU 157 HG2 0.16 0.07 -0.09 -0.04 2.34 2.45 1gxsA1 GLU 157 HG3 0.32 -0.07 -0.08 -0.04 2.34 2.47 1gxsA1 SER 158 H -0.11 0.39 -0.10 -0.55 8.46 8.10 1gxsA1 SER 158 HA -0.14 0.09 0.67 -0.75 4.49 4.36 1gxsA1 SER 158 HB2 -0.38 0.11 -0.19 -0.04 3.95 3.45 1gxsA1 SER 158 HB3 -0.17 0.06 -0.13 -0.04 3.93 3.64 1gxsA1 GLY 159 H -0.03 0.13 0.15 -0.55 8.43 8.13 1gxsA1 GLY 159 HA2 -0.01 0.13 0.41 -0.51 4.01 4.03 1gxsA1 GLY 159 HA3 0.01 0.24 0.27 -0.51 4.01 4.01 1gxsA1 HIS 160 H 0.03 -0.10 -0.26 -0.55 8.41 7.53 1gxsA1 HIS 160 HA 0.00 0.30 0.91 -0.75 4.63 5.09 1gxsA1 HIS 160 HB2 -0.12 -0.08 0.10 -0.04 3.26 3.12 1gxsA1 HIS 160 HB3 0.08 0.01 -0.01 -0.04 3.20 3.24 1gxsA1 HIS 160 HD2 -0.10 -0.09 -0.20 -0.04 6.97 6.53 1gxsA1 HIS 160 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 1gxsA1 PHE 161 H -0.09 0.01 -0.06 -0.55 8.34 7.65 1gxsA1 PHE 161 HA 0.04 0.05 -0.00 -0.75 4.62 3.95 1gxsA1 PHE 161 HB2 -0.02 0.04 -0.03 -0.04 3.15 3.09 1gxsA1 PHE 161 HB3 -0.01 0.07 -0.05 -0.04 3.06 3.03 1gxsA1 PHE 161 HD2 0.02 0.06 -0.07 -0.04 7.28 7.24 1gxsA1 PHE 161 HE2 0.02 0.09 0.06 -0.04 7.38 7.51 1gxsA1 PHE 161 HZ 0.04 -0.07 0.04 -0.04 7.32 7.29 1gxsA1 ILE 162 H 0.06 0.25 -0.31 -0.55 8.25 7.70 1gxsA1 ILE 162 HA 0.05 0.06 0.24 -0.75 4.18 3.78 1gxsA1 ILE 162 HB 0.00 0.11 0.01 -0.04 1.89 1.96 1gxsA1 ILE 162 HG12 -0.05 -0.00 -0.06 -0.04 1.49 1.33 1gxsA1 ILE 162 HG13 -0.11 0.08 -0.10 -0.04 1.21 1.04 1gxsA1 ILE 162 HG23 0.02 0.01 -0.27 -0.04 0.93 0.64 1gxsA1 ILE 162 HD13 -0.11 -0.00 -0.31 -0.04 0.88 0.42 1gxsA1 PRO 163 HA 0.05 0.06 0.51 -0.51 4.44 4.55 1gxsA1 PRO 163 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.29 1gxsA1 PRO 163 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1gxsA1 PRO 163 HG2 -0.02 0.18 0.07 -0.04 2.03 2.22 1gxsA1 PRO 163 HG3 0.01 -0.00 0.00 -0.04 2.03 2.00 1gxsA1 PRO 163 HD2 0.02 0.21 -0.31 -0.04 3.68 3.56 1gxsA1 PRO 163 HD3 0.01 0.06 -0.00 -0.04 3.65 3.68 1gxsA1 GLN 164 H 0.06 0.44 -0.35 -0.55 8.47 8.08 1gxsA1 GLN 164 HA 0.03 0.08 0.53 -0.75 4.36 4.25 1gxsA1 GLN 164 HB2 0.11 0.07 0.00 -0.04 2.15 2.30 1gxsA1 GLN 164 HB3 0.06 -0.05 -0.05 -0.04 2.02 1.94 1gxsA1 GLN 164 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.33 1gxsA1 GLN 164 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 1gxsA1 GLN 164 HE21 0.12 -0.10 -0.03 -0.04 6.97 6.92 1gxsA1 GLN 164 HE22 -0.00 0.05 -0.03 -0.04 7.69 7.67 1gxsA1 LEU 165 H 0.07 0.61 -0.01 -0.55 8.37 8.50 1gxsA1 LEU 165 HA 0.02 0.01 0.58 -0.75 4.35 4.21 1gxsA1 LEU 165 HB2 0.04 -0.00 0.12 -0.04 1.64 1.76 1gxsA1 LEU 165 HB3 0.04 0.10 0.14 -0.04 1.64 1.87 1gxsA1 LEU 165 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 1gxsA1 LEU 165 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 1gxsA1 LEU 165 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1gxsA1 SER 166 H 0.04 0.46 -0.22 -0.55 8.46 8.20 1gxsA1 SER 166 HA -0.19 0.02 0.34 -0.75 4.49 3.91 1gxsA1 SER 166 HB2 0.12 0.07 0.10 -0.04 3.95 4.21 1gxsA1 SER 166 HB3 0.37 -0.02 -0.04 -0.04 3.93 4.21 1gxsA1 GLN 167 H 0.06 0.47 -0.19 -0.55 8.47 8.25 1gxsA1 GLN 167 HA 0.13 0.03 0.52 -0.75 4.36 4.28 1gxsA1 GLN 167 HB2 0.04 0.07 0.15 -0.04 2.15 2.37 1gxsA1 GLN 167 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 1gxsA1 GLN 167 HG2 0.04 -0.01 -0.24 -0.04 2.40 2.14 1gxsA1 GLN 167 HG3 0.08 -0.02 0.06 -0.04 2.39 2.46 1gxsA1 GLN 167 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 1gxsA1 GLN 167 HE22 0.02 0.06 0.01 -0.04 7.69 7.73 1gxsA1 VAL 168 H -0.02 0.42 -0.21 -0.55 8.24 7.88 1gxsA1 VAL 168 HA -0.13 0.01 0.51 -0.75 4.13 3.77 1gxsA1 VAL 168 HB -0.10 0.13 0.16 -0.04 2.12 2.27 1gxsA1 VAL 168 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 1gxsA1 VAL 168 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 1gxsA1 VAL 169 H -0.13 0.58 -0.04 -0.55 8.24 8.10 1gxsA1 VAL 169 HA -0.21 0.01 0.41 -0.75 4.13 3.59 1gxsA1 VAL 169 HB -0.33 0.07 0.15 -0.04 2.12 1.97 1gxsA1 VAL 169 HG13 -0.16 0.00 -0.10 -0.04 0.97 0.67 1gxsA1 VAL 169 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1gxsA1 TYR 170 H 0.13 0.49 -0.17 -0.55 8.29 8.20 1gxsA1 TYR 170 HA 0.09 0.04 0.28 -0.75 4.56 4.22 1gxsA1 TYR 170 HB2 0.22 0.03 0.10 -0.04 3.06 3.37 1gxsA1 TYR 170 HB3 0.06 0.04 0.18 -0.04 2.98 3.21 1gxsA1 TYR 170 HD2 0.06 0.02 -0.01 -0.04 7.15 7.18 1gxsA1 TYR 170 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1gxsA1 ARG 171 H 0.02 0.60 -0.02 -0.55 8.46 8.51 1gxsA1 ARG 171 HA -0.25 -0.00 0.53 -0.75 4.34 3.86 1gxsA1 ARG 171 HB2 -0.09 0.09 0.18 -0.04 1.90 2.04 1gxsA1 ARG 171 HB3 -0.09 -0.08 0.05 -0.04 1.80 1.64 1gxsA1 ARG 171 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 1gxsA1 ARG 171 HG3 0.09 0.08 0.14 -0.04 1.67 1.94 1gxsA1 ARG 171 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 1gxsA1 ARG 171 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 1gxsA1 ASN 172 H -0.21 0.47 -0.44 -0.55 8.53 7.81 1gxsA1 ASN 172 HA -0.13 0.06 0.69 -0.75 4.76 4.63 1gxsA1 ASN 172 HB2 -0.40 0.20 0.12 -0.04 2.88 2.76 1gxsA1 ASN 172 HB3 -0.04 -0.14 0.15 -0.04 2.79 2.72 1gxsA1 ASN 172 HD21 -0.34 -0.11 -0.03 -0.04 7.03 6.51 1gxsA1 ASN 172 HD22 -0.99 0.14 -0.06 -0.04 7.74 6.78 1gxsA1 ARG 173 H -0.20 0.51 -0.28 -0.55 8.46 7.94 1gxsA1 ARG 173 HA -0.12 0.10 0.24 -0.75 4.34 3.81 1gxsA1 ARG 173 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.86 1gxsA1 ARG 173 HB3 -0.11 0.08 0.18 -0.04 1.80 1.91 1gxsA1 ARG 173 HG2 -0.27 0.07 0.10 -0.04 1.67 1.52 1gxsA1 ARG 173 HG3 -0.13 -0.08 -0.05 -0.04 1.67 1.37 1gxsA1 ARG 173 HD2 -0.08 -0.03 0.03 -0.04 3.22 3.10 1gxsA1 ARG 173 HD3 -0.51 0.07 0.09 -0.04 3.22 2.83 1gxsA1 ASN 174 H -0.10 0.15 -0.23 -0.55 8.53 7.80 1gxsA1 ASN 174 HA -0.05 0.10 0.45 -0.75 4.76 4.50 1gxsA1 ASN 174 HB2 -0.05 0.00 -0.00 -0.04 2.88 2.78 1gxsA1 ASN 174 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1gxsA1 ASN 174 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 1gxsA1 ASN 174 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 1gxsA1 ASN 175 H -0.06 0.42 -0.29 -0.55 8.53 8.04 1gxsA1 ASN 175 HA -0.01 0.07 0.71 -0.75 4.76 4.77 1gxsA1 ASN 175 HB2 0.02 0.15 0.08 -0.04 2.88 3.09 1gxsA1 ASN 175 HB3 0.03 -0.06 0.06 -0.04 2.79 2.77 1gxsA1 ASN 175 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 1gxsA1 ASN 175 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1gxsA1 SER 176 H -0.13 0.40 -0.10 -0.55 8.46 8.08 1gxsA1 SER 176 HA -0.43 0.12 0.54 -0.75 4.49 3.97 1gxsA1 SER 176 HB2 -0.95 -0.09 0.09 -0.04 3.95 2.96 1gxsA1 SER 176 HB3 -0.27 0.03 0.02 -0.04 3.93 3.67 1gxsA1 PRO 177 HA -0.14 0.17 0.37 -0.51 4.44 4.34 1gxsA1 PRO 177 HB2 0.10 -0.02 -0.00 -0.04 2.28 2.31 1gxsA1 PRO 177 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1gxsA1 PRO 177 HG2 0.05 -0.01 0.01 -0.04 2.03 2.03 1gxsA1 PRO 177 HG3 -0.03 0.15 -0.03 -0.04 2.03 2.07 1gxsA1 PRO 177 HD2 0.02 -0.01 0.03 -0.04 3.68 3.68 1gxsA1 PRO 177 HD3 -0.08 0.25 -0.43 -0.04 3.65 3.34 1gxsA1 PHE 178 H -0.61 0.10 -0.30 -0.55 8.34 6.98 1gxsA1 PHE 178 HA -1.56 0.10 0.37 -0.75 4.62 2.78 1gxsA1 PHE 178 HB2 -0.70 -0.10 0.13 -0.04 3.15 2.45 1gxsA1 PHE 178 HB3 -0.58 0.02 0.04 -0.04 3.06 2.50 1gxsA1 PHE 178 HD2 -0.56 -0.01 -0.15 -0.04 7.28 6.52 1gxsA1 PHE 178 HE2 -0.20 0.03 -0.03 -0.04 7.38 7.13 1gxsA1 PHE 178 HZ -0.12 -0.00 0.00 -0.04 7.32 7.16 1gxsA1 ILE 179 H -0.70 0.48 -0.45 -0.55 8.25 7.04 1gxsA1 ILE 179 HA -0.65 0.10 0.77 -0.75 4.18 3.65 1gxsA1 ILE 179 HB -0.34 0.12 0.15 -0.04 1.89 1.78 1gxsA1 ILE 179 HG12 -1.15 0.02 -0.10 -0.04 1.49 0.22 1gxsA1 ILE 179 HG13 -1.15 -0.06 -0.15 -0.04 1.21 -0.19 1gxsA1 ILE 179 HG23 -0.25 -0.03 -0.12 -0.04 0.93 0.50 1gxsA1 ILE 179 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 1gxsA1 ASN 180 H -0.05 0.30 -0.08 -0.55 8.53 8.16 1gxsA1 ASN 180 HA 0.06 0.11 0.60 -0.75 4.76 4.78 1gxsA1 ASN 180 HB2 0.10 -0.06 -0.08 -0.04 2.88 2.80 1gxsA1 ASN 180 HB3 0.12 0.36 -0.17 -0.04 2.79 3.07 1gxsA1 ASN 180 HD21 0.09 -0.13 -0.01 -0.04 7.03 6.93 1gxsA1 ASN 180 HD22 0.13 0.53 -0.09 -0.04 7.74 8.28 1gxsA1 PHE 181 H 0.23 0.39 0.07 -0.55 8.34 8.49 1gxsA1 PHE 181 HA 0.14 0.11 0.42 -0.75 4.62 4.55 1gxsA1 PHE 181 HB2 0.17 0.02 -0.06 -0.04 3.15 3.24 1gxsA1 PHE 181 HB3 0.10 0.02 0.10 -0.04 3.06 3.23 1gxsA1 PHE 181 HD2 0.08 0.09 -0.05 -0.04 7.28 7.36 1gxsA1 PHE 181 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 1gxsA1 PHE 181 HZ 0.01 -0.08 -0.11 -0.04 7.32 7.10 1gxsA1 GLN 182 H -0.29 0.72 0.49 -0.55 8.47 8.84 1gxsA1 GLN 182 HA -0.26 0.11 0.63 -0.75 4.36 4.08 1gxsA1 GLN 182 HB2 -0.55 0.07 0.20 -0.04 2.15 1.83 1gxsA1 GLN 182 HB3 -0.90 -0.03 -0.04 -0.04 2.02 1.01 1gxsA1 GLN 182 HG2 -0.16 -0.02 -0.01 -0.04 2.40 2.17 1gxsA1 GLN 182 HG3 -0.04 -0.04 -0.00 -0.04 2.39 2.27 1gxsA1 GLN 182 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.78 1gxsA1 GLN 182 HE22 -0.04 0.11 -0.06 -0.04 7.69 7.65 1gxsA1 GLY 183 H -0.49 0.28 0.35 -0.55 8.43 8.02 1gxsA1 GLY 183 HA2 -0.35 0.04 0.30 -0.51 4.01 3.49 1gxsA1 GLY 183 HA3 -0.02 0.11 0.57 -0.51 4.01 4.15 1gxsA1 LEU 184 H 0.02 0.27 0.23 -0.55 8.37 8.34 1gxsA1 LEU 184 HA 0.14 0.35 1.06 -0.75 4.35 5.15 1gxsA1 LEU 184 HB2 0.09 -0.01 -0.06 -0.04 1.64 1.63 1gxsA1 LEU 184 HB3 0.23 -0.00 -0.11 -0.04 1.64 1.72 1gxsA1 LEU 184 HG 0.04 0.01 0.07 -0.04 1.64 1.72 1gxsA1 LEU 184 HD13 0.06 -0.00 -0.12 -0.04 0.93 0.82 1gxsA1 LEU 184 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1gxsA1 LEU 185 H 0.08 0.65 0.40 -0.55 8.37 8.95 1gxsA1 LEU 185 HA 0.05 0.16 0.90 -0.75 4.35 4.70 1gxsA1 LEU 185 HB2 0.05 0.06 -0.08 -0.04 1.64 1.63 1gxsA1 LEU 185 HB3 0.15 -0.06 0.19 -0.04 1.64 1.89 1gxsA1 LEU 185 HG 0.21 -0.06 -0.19 -0.04 1.64 1.56 1gxsA1 LEU 185 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 1gxsA1 LEU 185 HD23 0.16 0.01 -0.07 -0.04 0.89 0.95 1gxsA1 VAL 186 H 0.04 0.22 0.09 -0.55 8.24 8.05 1gxsA1 VAL 186 HA 0.00 0.18 0.86 -0.75 4.13 4.41 1gxsA1 VAL 186 HB 0.02 0.01 0.10 -0.04 2.12 2.20 1gxsA1 VAL 186 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 1gxsA1 VAL 186 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1gxsA1 SER 187 H 0.01 0.60 0.31 -0.55 8.46 8.85 1gxsA1 SER 187 HA 0.09 0.21 1.02 -0.75 4.49 5.05 1gxsA1 SER 187 HB2 0.22 0.03 -0.09 -0.04 3.95 4.07 1gxsA1 SER 187 HB3 0.15 -0.06 -0.08 -0.04 3.93 3.90 1gxsA1 SER 188 H 0.06 0.18 0.10 -0.55 8.46 8.25 1gxsA1 SER 188 HA 0.05 0.05 0.28 -0.75 4.49 4.12 1gxsA1 SER 188 HB2 0.08 0.06 -0.25 -0.04 3.95 3.80 1gxsA1 SER 188 HB3 0.09 0.08 0.12 -0.04 3.93 4.17 1gxsA1 GLY 189 H 0.01 0.14 -0.14 -0.55 8.43 7.90 1gxsA1 GLY 189 HA2 0.00 0.18 0.86 -0.51 4.01 4.54 1gxsA1 GLY 189 HA3 -0.01 -0.04 0.04 -0.51 4.01 3.49 1gxsA1 LEU 190 H -0.04 -0.01 0.19 -0.55 8.37 7.96 1gxsA1 LEU 190 HA -0.14 0.10 0.47 -0.75 4.35 4.03 1gxsA1 LEU 190 HB2 -0.07 -0.09 0.09 -0.04 1.64 1.53 1gxsA1 LEU 190 HB3 -0.21 -0.03 -0.04 -0.04 1.64 1.32 1gxsA1 LEU 190 HG -0.27 0.05 0.06 -0.04 1.64 1.44 1gxsA1 LEU 190 HD13 -1.01 -0.00 -0.00 -0.04 0.93 -0.13 1gxsA1 LEU 190 HD23 -0.78 0.03 -0.04 -0.04 0.89 0.06 1gxsA1 THR 191 H -0.06 0.00 0.16 -0.55 8.28 7.84 1gxsA1 THR 191 HA -0.07 0.22 0.80 -0.75 4.39 4.59 1gxsA1 THR 191 HB -0.02 -0.04 0.08 -0.04 4.32 4.29 1gxsA1 THR 191 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 1gxsA1 ASN 192 H -0.00 0.13 0.11 -0.55 8.53 8.22 1gxsA1 ASN 192 HA 0.02 0.15 0.68 -0.75 4.76 4.85 1gxsA1 ASN 192 HB2 0.00 0.25 -0.18 -0.04 2.88 2.91 1gxsA1 ASN 192 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 1gxsA1 ASN 192 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 1gxsA1 ASN 192 HD22 0.01 0.13 0.06 -0.04 7.74 7.89 1gxsA1 ASP 193 H 0.08 0.24 0.12 -0.55 8.40 8.30 1gxsA1 ASP 193 HA 0.35 0.04 0.36 -0.75 4.63 4.63 1gxsA1 ASP 193 HB2 0.06 -0.01 0.15 -0.04 2.71 2.87 1gxsA1 ASP 193 HB3 -0.03 0.28 0.03 -0.04 2.70 2.94 1gxsA1 HIS 194 H 0.15 0.10 -0.08 -0.55 8.41 8.04 1gxsA1 HIS 194 HA -0.00 0.00 0.46 -0.75 4.63 4.34 1gxsA1 HIS 194 HB2 -0.01 0.05 0.12 -0.04 3.26 3.39 1gxsA1 HIS 194 HB3 0.00 -0.05 0.13 -0.04 3.20 3.24 1gxsA1 HIS 194 HD2 -0.02 0.03 -0.14 -0.04 6.97 6.80 1gxsA1 HIS 194 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 1gxsA1 GLU 195 H 0.14 0.07 -0.09 -0.55 8.60 8.16 1gxsA1 GLU 195 HA 0.03 0.10 0.41 -0.75 4.29 4.08 1gxsA1 GLU 195 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 1gxsA1 GLU 195 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1gxsA1 GLU 195 HG2 0.10 -0.08 0.05 -0.04 2.34 2.37 1gxsA1 GLU 195 HG3 0.05 0.07 0.02 -0.04 2.34 2.43 1gxsA1 ASP 196 H 0.06 0.50 -0.05 -0.55 8.40 8.36 1gxsA1 ASP 196 HA -0.01 0.08 0.45 -0.75 4.63 4.40 1gxsA1 ASP 196 HB2 0.07 0.08 0.08 -0.04 2.71 2.90 1gxsA1 ASP 196 HB3 -0.10 0.04 0.01 -0.04 2.70 2.62 1gxsA1 MET 197 H 0.12 0.41 -0.24 -0.55 8.47 8.21 1gxsA1 MET 197 HA 0.22 0.03 0.49 -0.75 4.52 4.51 1gxsA1 MET 197 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 1gxsA1 MET 197 HB3 -0.03 0.06 0.16 -0.04 2.03 2.18 1gxsA1 MET 197 HG2 -0.03 0.10 -0.45 -0.04 2.63 2.20 1gxsA1 MET 197 HG3 0.19 0.00 -0.23 -0.04 2.56 2.48 1gxsA1 MET 197 HE3 -0.62 0.03 -0.11 -0.04 2.10 1.35 1gxsA1 ILE 198 H -0.06 0.43 0.01 -0.55 8.25 8.08 1gxsA1 ILE 198 HA 0.01 0.03 0.47 -0.75 4.18 3.94 1gxsA1 ILE 198 HB -0.05 0.06 0.21 -0.04 1.89 2.07 1gxsA1 ILE 198 HG12 -0.12 0.03 0.09 -0.04 1.49 1.45 1gxsA1 ILE 198 HG13 -0.24 0.05 0.15 -0.04 1.21 1.13 1gxsA1 ILE 198 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1gxsA1 ILE 198 HD13 -0.17 -0.02 -0.01 -0.04 0.88 0.65 1gxsA1 GLY 199 H -0.03 0.47 -0.10 -0.55 8.43 8.22 1gxsA1 GLY 199 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 1gxsA1 GLY 199 HA3 -0.05 0.06 0.29 -0.51 4.01 3.80 1gxsA1 MET 200 H -0.18 0.39 -0.35 -0.55 8.47 7.78 1gxsA1 MET 200 HA -0.64 0.04 0.43 -0.75 4.52 3.60 1gxsA1 MET 200 HB2 -0.47 0.10 0.20 -0.04 2.15 1.94 1gxsA1 MET 200 HB3 -2.01 -0.04 -0.06 -0.04 2.03 -0.12 1gxsA1 MET 200 HG2 -0.24 0.00 0.00 -0.04 2.63 2.35 1gxsA1 MET 200 HG3 -0.21 -0.01 0.02 -0.04 2.56 2.31 1gxsA1 MET 200 HE3 -0.23 -0.01 -0.08 -0.04 2.10 1.74 1gxsA1 PHE 201 H -0.23 0.49 -0.02 -0.55 8.34 8.03 1gxsA1 PHE 201 HA -0.30 0.00 0.31 -0.75 4.62 3.88 1gxsA1 PHE 201 HB2 -0.12 0.12 0.13 -0.04 3.15 3.24 1gxsA1 PHE 201 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 1gxsA1 PHE 201 HD2 0.05 0.06 -0.07 -0.04 7.28 7.29 1gxsA1 PHE 201 HE2 0.26 -0.02 -0.09 -0.04 7.38 7.49 1gxsA1 PHE 201 HZ 0.31 -0.04 -0.09 -0.04 7.32 7.46 1gxsA1 GLU 202 H -0.00 0.54 -0.19 -0.55 8.60 8.40 1gxsA1 GLU 202 HA 0.18 0.01 0.47 -0.75 4.29 4.20 1gxsA1 GLU 202 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 1gxsA1 GLU 202 HB3 0.17 -0.03 -0.06 -0.04 1.99 2.03 1gxsA1 GLU 202 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 1gxsA1 GLU 202 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 1gxsA1 SER 203 H -0.02 0.70 0.03 -0.55 8.46 8.62 1gxsA1 SER 203 HA 0.31 0.00 0.50 -0.75 4.49 4.54 1gxsA1 SER 203 HB2 0.04 -0.01 0.14 -0.04 3.95 4.07 1gxsA1 SER 203 HB3 -0.13 0.10 0.14 -0.04 3.93 4.00 1gxsA1 TRP 204 H -0.04 0.54 -0.26 -0.55 7.97 7.66 1gxsA1 TRP 204 HA -0.02 0.08 0.30 -0.75 4.62 4.22 1gxsA1 TRP 204 HB2 -0.02 0.05 0.06 -0.04 3.23 3.28 1gxsA1 TRP 204 HB3 -0.07 -0.07 -0.05 -0.04 3.23 2.99 1gxsA1 TRP 204 HD1 -0.16 -0.02 -0.09 -0.04 7.22 6.90 1gxsA1 TRP 204 HE1 -0.18 -0.00 -0.04 -0.04 10.20 9.95 1gxsA1 TRP 204 HE3 -0.48 -0.05 -0.11 -0.04 7.59 6.91 1gxsA1 TRP 204 HZ2 -0.25 0.00 -0.05 -0.04 7.44 7.10 1gxsA1 TRP 204 HZ3 -1.28 -0.06 -0.08 -0.04 7.13 5.67 1gxsA1 TRP 204 HH2 -1.64 -0.02 -0.05 -0.04 7.19 5.43 1gxsA1 TRP 205 H 0.42 0.43 -0.18 -0.55 7.97 8.10 1gxsA1 TRP 205 HA 0.07 -0.01 0.45 -0.75 4.62 4.38 1gxsA1 TRP 205 HB2 0.08 0.03 0.13 -0.04 3.23 3.42 1gxsA1 TRP 205 HB3 -0.05 0.11 0.18 -0.04 3.23 3.43 1gxsA1 TRP 205 HD1 0.04 0.03 -0.31 -0.04 7.22 6.95 1gxsA1 TRP 205 HE1 -0.01 -0.17 -0.14 -0.04 10.20 9.84 1gxsA1 TRP 205 HE3 -1.04 0.08 -0.21 -0.04 7.59 6.37 1gxsA1 TRP 205 HZ2 -0.03 -0.05 -0.01 -0.04 7.44 7.31 1gxsA1 TRP 205 HZ3 -0.29 0.01 -0.05 -0.04 7.13 6.76 1gxsA1 TRP 205 HH2 -0.05 -0.01 -0.02 -0.04 7.19 7.07 1gxsA1 HIS 206 H 0.41 0.56 -0.07 -0.55 8.41 8.77 1gxsA1 HIS 206 HA 0.04 0.02 0.34 -0.75 4.63 4.28 1gxsA1 HIS 206 HB2 0.20 0.06 0.10 -0.04 3.26 3.58 1gxsA1 HIS 206 HB3 0.06 -0.03 0.11 -0.04 3.20 3.29 1gxsA1 HIS 206 HD2 0.23 0.00 0.03 -0.04 6.97 7.19 1gxsA1 HIS 206 HE1 0.08 -0.04 -0.02 -0.04 7.75 7.73 1gxsA1 HIS 207 H 0.28 0.30 -0.53 -0.55 8.41 7.92 1gxsA1 HIS 207 HA 0.05 0.13 0.87 -0.75 4.63 4.93 1gxsA1 HIS 207 HB2 0.09 0.06 0.09 -0.04 3.26 3.46 1gxsA1 HIS 207 HB3 0.04 -0.04 0.12 -0.04 3.20 3.28 1gxsA1 HIS 207 HD2 0.12 -0.02 0.01 -0.04 6.97 7.04 1gxsA1 HIS 207 HE1 0.08 -0.08 -0.03 -0.04 7.75 7.68 1gxsA1 GLY 208 H -0.18 0.53 -0.11 -0.55 8.43 8.12 1gxsA1 GLY 208 HA2 -0.30 -0.00 0.35 -0.51 4.01 3.54 1gxsA1 GLY 208 HA3 -0.13 0.02 0.39 -0.51 4.01 3.79 1gxsA1 LEU 209 H -0.01 0.51 0.03 -0.55 8.37 8.35 1gxsA1 LEU 209 HA -0.09 0.19 0.60 -0.75 4.35 4.30 1gxsA1 LEU 209 HB2 -0.02 -0.11 0.02 -0.04 1.64 1.49 1gxsA1 LEU 209 HB3 -0.21 -0.02 0.02 -0.04 1.64 1.39 1gxsA1 LEU 209 HG 0.04 0.02 -0.10 -0.04 1.64 1.57 1gxsA1 LEU 209 HD13 -0.19 -0.03 -0.03 -0.04 0.93 0.64 1gxsA1 LEU 209 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.66 1gxsA1 ILE 210 H 0.02 0.13 -0.10 -0.55 8.25 7.76 1gxsA1 ILE 210 HA 0.01 0.27 0.88 -0.75 4.18 4.58 1gxsA1 ILE 210 HB 0.22 -0.17 0.08 -0.04 1.89 1.98 1gxsA1 ILE 210 HG12 0.36 -0.07 -0.30 -0.04 1.49 1.45 1gxsA1 ILE 210 HG13 0.41 0.03 -0.24 -0.04 1.21 1.37 1gxsA1 ILE 210 HG23 0.02 0.03 -0.21 -0.04 0.93 0.73 1gxsA1 ILE 210 HD13 0.52 0.01 -0.04 -0.04 0.88 1.34 1gxsA1 SER 211 H 0.12 0.06 0.14 -0.55 8.46 8.23 1gxsA1 SER 211 HA 0.11 0.24 0.57 -0.75 4.49 4.65 1gxsA1 SER 211 HB2 0.09 -0.01 0.15 -0.04 3.95 4.14 1gxsA1 SER 211 HB3 0.06 0.18 0.10 -0.04 3.93 4.23 1gxsA1 ASP 212 H 0.24 0.22 0.18 -0.55 8.40 8.48 1gxsA1 ASP 212 HA 0.33 0.15 0.39 -0.75 4.63 4.74 1gxsA1 ASP 212 HB2 0.12 -0.04 0.11 -0.04 2.71 2.86 1gxsA1 ASP 212 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1gxsA1 GLU 213 H 0.10 0.08 -0.12 -0.55 8.60 8.12 1gxsA1 GLU 213 HA 0.02 0.15 0.67 -0.75 4.29 4.38 1gxsA1 GLU 213 HB2 0.03 0.05 0.02 -0.04 2.09 2.14 1gxsA1 GLU 213 HB3 0.03 0.05 0.05 -0.04 1.99 2.09 1gxsA1 GLU 213 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 1gxsA1 GLU 213 HG3 0.03 0.08 0.00 -0.04 2.34 2.41 1gxsA1 THR 214 H 0.11 0.07 -0.15 -0.55 8.28 7.76 1gxsA1 THR 214 HA 0.09 0.06 0.52 -0.75 4.39 4.30 1gxsA1 THR 214 HB 0.20 0.03 0.12 -0.04 4.32 4.63 1gxsA1 THR 214 HG23 0.27 0.03 -0.06 -0.04 1.22 1.42 1gxsA1 ARG 215 H 0.22 0.48 -0.19 -0.55 8.46 8.41 1gxsA1 ARG 215 HA 0.24 -0.01 0.32 -0.75 4.34 4.14 1gxsA1 ARG 215 HB2 0.33 0.05 0.06 -0.04 1.90 2.30 1gxsA1 ARG 215 HB3 -0.00 0.11 0.14 -0.04 1.80 2.01 1gxsA1 ARG 215 HG2 -0.00 -0.08 -0.10 -0.04 1.67 1.45 1gxsA1 ARG 215 HG3 -0.08 0.04 -0.04 -0.04 1.67 1.55 1gxsA1 ARG 215 HD2 -0.25 0.07 -0.12 -0.04 3.22 2.87 1gxsA1 ARG 215 HD3 -0.27 -0.04 -0.14 -0.04 3.22 2.73 1gxsA1 ASP 216 H -0.03 0.48 -0.14 -0.55 8.40 8.15 1gxsA1 ASP 216 HA -0.11 0.03 0.38 -0.75 4.63 4.18 1gxsA1 ASP 216 HB2 -0.04 0.02 0.19 -0.04 2.71 2.84 1gxsA1 ASP 216 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.61 1gxsA1 SER 217 H -0.06 0.52 -0.11 -0.55 8.46 8.27 1gxsA1 SER 217 HA -0.07 0.05 0.44 -0.75 4.49 4.15 1gxsA1 SER 217 HB2 -0.03 0.05 0.21 -0.04 3.95 4.14 1gxsA1 SER 217 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 1gxsA1 GLY 218 H -0.28 0.73 -0.01 -0.55 8.43 8.32 1gxsA1 GLY 218 HA2 -0.49 -0.09 0.37 -0.51 4.01 3.29 1gxsA1 GLY 218 HA3 -1.70 0.09 0.31 -0.51 4.01 2.20 1gxsA1 LEU 219 H -0.37 0.57 -0.16 -0.55 8.37 7.87 1gxsA1 LEU 219 HA -0.21 -0.01 0.38 -0.75 4.35 3.76 1gxsA1 LEU 219 HB2 -0.14 0.11 0.08 -0.04 1.64 1.65 1gxsA1 LEU 219 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.50 1gxsA1 LEU 219 HG -0.14 0.07 0.06 -0.04 1.64 1.59 1gxsA1 LEU 219 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1gxsA1 LEU 219 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1gxsA1 LYS 220 H -0.15 0.30 -0.34 -0.55 8.42 7.67 1gxsA1 LYS 220 HA -0.06 0.09 0.81 -0.75 4.32 4.40 1gxsA1 LYS 220 HB2 -0.07 -0.00 0.11 -0.04 1.87 1.87 1gxsA1 LYS 220 HB3 -0.08 0.10 0.25 -0.04 1.79 2.02 1gxsA1 LYS 220 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.24 1gxsA1 LYS 220 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 1gxsA1 LYS 220 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 1gxsA1 LYS 220 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 1gxsA1 LYS 220 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.80 1gxsA1 LYS 220 HE3 -0.06 0.18 -0.09 -0.04 2.99 2.97 1gxsA1 VAL 221 H -0.10 0.53 0.13 -0.55 8.24 8.25 1gxsA1 VAL 221 HA -0.03 0.21 0.89 -0.75 4.13 4.45 1gxsA1 VAL 221 HB -0.01 -0.13 -0.06 -0.04 2.12 1.87 1gxsA1 VAL 221 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 1gxsA1 VAL 221 HG23 -0.02 0.06 -0.12 -0.04 0.95 0.84 1gxsA1 CYS 222 H -0.10 0.47 0.15 -0.55 8.50 8.48 1gxsA1 CYS 222 HA -0.01 0.03 0.85 -0.75 4.58 4.69 1gxsA1 CYS 222 HB2 0.02 0.29 0.17 -0.04 2.97 3.41 1gxsA1 CYS 222 HB3 0.15 -0.09 -0.00 -0.04 2.97 2.99 1gxsA1 PRO 223 HA -0.12 -0.05 0.43 -0.51 4.44 4.18 1gxsA1 PRO 223 HB2 -0.12 0.06 0.06 -0.04 2.28 2.23 1gxsA1 PRO 223 HB3 -0.49 -0.03 0.12 -0.04 2.02 1.58 1gxsA1 PRO 223 HG2 -0.13 0.23 0.12 -0.04 2.03 2.21 1gxsA1 PRO 223 HG3 -0.11 -0.08 0.01 -0.04 2.03 1.80 1gxsA1 PRO 223 HD2 -0.08 0.22 -0.27 -0.04 3.68 3.51 1gxsA1 PRO 223 HD3 -0.11 0.28 0.13 -0.04 3.65 3.91 1gxsA1 GLY 224 H -0.03 0.07 0.08 -0.55 8.43 8.01 1gxsA1 GLY 224 HA2 0.08 -0.12 0.37 -0.51 4.01 3.83 1gxsA1 GLY 224 HA3 0.04 0.27 0.90 -0.51 4.01 4.70 1gxsA1 THR 225 H -0.10 0.60 -0.16 -0.55 8.28 8.07 1gxsA1 THR 225 HA -0.09 -0.00 0.57 -0.75 4.39 4.11 1gxsA1 THR 225 HB -0.19 0.18 0.18 -0.04 4.32 4.45 1gxsA1 THR 225 HG23 -0.23 -0.03 0.05 -0.04 1.22 0.97 1gxsA1 SER 226 H -0.12 0.21 0.18 -0.55 8.46 8.18 1gxsA1 SER 226 HA -0.15 0.06 0.72 -0.75 4.49 4.37 1gxsA1 SER 226 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 1gxsA1 SER 226 HB3 -0.01 0.27 0.06 -0.04 3.93 4.20 1gxsA1 PHE 227 H -0.06 0.09 0.12 -0.55 8.34 7.93 1gxsA1 PHE 227 HA -0.31 0.20 0.61 -0.75 4.62 4.36 1gxsA1 PHE 227 HB2 -0.59 -0.09 0.08 -0.04 3.15 2.51 1gxsA1 PHE 227 HB3 -0.87 0.10 0.02 -0.04 3.06 2.28 1gxsA1 PHE 227 HD2 -0.57 -0.01 0.01 -0.04 7.28 6.67 1gxsA1 PHE 227 HE2 -0.09 -0.02 -0.02 -0.04 7.38 7.21 1gxsA1 PHE 227 HZ -0.11 -0.02 -0.17 -0.04 7.32 6.97 1gxsA1 MET 228 H -0.09 -0.04 -0.04 -0.55 8.47 7.76 1gxsA1 MET 228 HA -0.00 0.27 0.77 -0.75 4.52 4.80 1gxsA1 MET 228 HB2 -0.36 -0.07 0.03 -0.04 2.15 1.72 1gxsA1 MET 228 HB3 -0.46 0.07 0.07 -0.04 2.03 1.67 1gxsA1 MET 228 HG2 -0.07 -0.11 0.02 -0.04 2.63 2.43 1gxsA1 MET 228 HG3 -0.05 -0.02 0.04 -0.04 2.56 2.48 1gxsA1 MET 228 HE3 0.05 0.01 0.06 -0.04 2.10 2.18 1gxsA1 HIS 229 H -0.12 -0.03 -0.51 -0.55 8.41 7.21 1gxsA1 HIS 229 HA -0.01 0.22 0.67 -0.75 4.63 4.76 1gxsA1 HIS 229 HB2 -0.02 -0.11 0.13 -0.04 3.26 3.22 1gxsA1 HIS 229 HB3 -0.01 0.05 0.11 -0.04 3.20 3.31 1gxsA1 HIS 229 HD2 0.02 0.09 0.08 -0.04 6.97 7.10 1gxsA1 HIS 229 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 1gxsA1 PRO 230 HA -0.10 0.00 0.70 -0.51 4.44 4.53 1gxsA1 PRO 230 HB2 -0.13 0.00 0.02 -0.04 2.28 2.12 1gxsA1 PRO 230 HB3 -0.23 0.13 0.07 -0.04 2.02 1.95 1gxsA1 PRO 230 HG2 -0.05 0.01 -0.02 -0.04 2.03 1.94 1gxsA1 PRO 230 HG3 -0.11 0.09 -0.02 -0.04 2.03 1.94 1gxsA1 PRO 230 HD2 0.00 0.12 -0.00 -0.04 3.68 3.76 1gxsA1 PRO 230 HD3 -0.06 0.14 -0.47 -0.04 3.65 3.23 1gxsA1 THR 231 H -0.05 0.05 0.22 -0.55 8.28 7.95 1gxsA1 THR 231 HA -0.01 0.22 0.61 -0.75 4.39 4.46 1gxsA1 THR 231 HB -0.01 0.01 0.17 -0.04 4.32 4.46 1gxsA1 THR 231 HG23 -0.02 0.03 0.10 -0.04 1.22 1.29 1gxsA1 PRO 232 HA 0.02 0.12 0.58 -0.51 4.44 4.65 1gxsA1 PRO 232 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 1gxsA1 PRO 232 HB3 0.02 0.09 0.10 -0.04 2.02 2.18 1gxsA1 PRO 232 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 1gxsA1 PRO 232 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1gxsA1 PRO 232 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 1gxsA1 PRO 232 HD3 0.01 0.24 0.15 -0.04 3.65 4.01 1gxsA1 GLU 233 H 0.01 0.12 -0.14 -0.55 8.60 8.04 1gxsA1 GLU 233 HA 0.03 0.11 0.32 -0.75 4.29 3.99 1gxsA1 GLU 233 HB2 0.01 -0.04 0.09 -0.04 2.09 2.10 1gxsA1 GLU 233 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1gxsA1 GLU 233 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 1gxsA1 GLU 233 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1gxsA1 CYS 234 H 0.02 0.09 -0.14 -0.55 8.50 7.92 1gxsA1 CYS 234 HA 0.09 0.03 0.47 -0.75 4.58 4.41 1gxsA1 CYS 234 HB2 0.02 0.16 -0.03 -0.04 2.97 3.08 1gxsA1 CYS 234 HB3 -0.00 -0.02 0.11 -0.04 2.97 3.02 1gxsA1 THR 235 H 0.05 0.50 -0.21 -0.55 8.28 8.06 1gxsA1 THR 235 HA 0.18 -0.03 0.23 -0.75 4.39 4.01 1gxsA1 THR 235 HB 0.06 0.08 0.07 -0.04 4.32 4.49 1gxsA1 THR 235 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1gxsA1 GLU 236 H 0.10 0.34 -0.62 -0.55 8.60 7.87 1gxsA1 GLU 236 HA 0.10 0.05 0.35 -0.75 4.29 4.03 1gxsA1 GLU 236 HB2 0.06 0.14 0.14 -0.04 2.09 2.39 1gxsA1 GLU 236 HB3 0.07 0.03 0.12 -0.04 1.99 2.16 1gxsA1 GLU 236 HG2 0.06 -0.04 0.04 -0.04 2.34 2.35 1gxsA1 GLU 236 HG3 0.05 -0.00 0.03 -0.04 2.34 2.38 1gxsA1 VAL 237 H 0.14 0.34 0.02 -0.55 8.24 8.19 1gxsA1 VAL 237 HA 0.13 0.02 0.51 -0.75 4.13 4.04 1gxsA1 VAL 237 HB 0.21 0.05 0.14 -0.04 2.12 2.49 1gxsA1 VAL 237 HG13 0.09 -0.03 -0.01 -0.04 0.97 0.98 1gxsA1 VAL 237 HG23 0.04 0.04 -0.01 -0.04 0.95 0.98 1gxsA1 TRP 238 H 0.47 0.60 -0.00 -0.55 7.97 8.49 1gxsA1 TRP 238 HA 0.34 -0.03 0.36 -0.75 4.62 4.54 1gxsA1 TRP 238 HB2 0.22 -0.00 -0.00 -0.04 3.23 3.40 1gxsA1 TRP 238 HB3 0.14 0.10 0.03 -0.04 3.23 3.46 1gxsA1 TRP 238 HD1 0.09 0.05 -0.20 -0.04 7.22 7.12 1gxsA1 TRP 238 HE1 0.12 0.03 -0.04 -0.04 10.20 10.27 1gxsA1 TRP 238 HE3 0.36 -0.03 -0.02 -0.04 7.59 7.86 1gxsA1 TRP 238 HZ2 0.61 0.03 -0.03 -0.04 7.44 8.02 1gxsA1 TRP 238 HZ3 0.21 -0.03 -0.03 -0.04 7.13 7.25 1gxsA1 TRP 238 HH2 0.61 -0.01 -0.04 -0.04 7.19 7.71 1gxsA1 ASN 239 H 0.27 0.46 -0.48 -0.55 8.53 8.24 1gxsA1 ASN 239 HA 0.11 0.03 0.37 -0.75 4.76 4.52 1gxsA1 ASN 239 HB2 0.13 0.18 0.16 -0.04 2.88 3.31 1gxsA1 ASN 239 HB3 0.08 -0.05 -0.02 -0.04 2.79 2.75 1gxsA1 ASN 239 HD21 0.09 -0.07 -0.03 -0.04 7.03 6.98 1gxsA1 ASN 239 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.72 1gxsA1 LYS 240 H 0.10 0.36 -0.07 -0.55 8.42 8.25 1gxsA1 LYS 240 HA 0.02 0.05 0.57 -0.75 4.32 4.21 1gxsA1 LYS 240 HB2 0.09 0.09 0.26 -0.04 1.87 2.26 1gxsA1 LYS 240 HB3 0.05 -0.10 0.05 -0.04 1.79 1.75 1gxsA1 LYS 240 HG2 0.04 -0.04 0.07 -0.04 1.46 1.48 1gxsA1 LYS 240 HG3 0.05 0.11 0.12 -0.04 1.46 1.70 1gxsA1 LYS 240 HD2 0.07 -0.03 0.07 -0.04 1.69 1.76 1gxsA1 LYS 240 HD3 0.05 -0.09 0.01 -0.04 1.68 1.62 1gxsA1 LYS 240 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1gxsA1 LYS 240 HE3 0.05 0.10 -0.06 -0.04 2.99 3.03 1gxsA1 ALA 241 H 0.04 0.62 -0.08 -0.55 8.40 8.44 1gxsA1 ALA 241 HA -0.03 -0.09 0.32 -0.75 4.34 3.79 1gxsA1 ALA 241 HB3 -0.13 0.04 0.08 -0.04 1.41 1.36 1gxsA1 LEU 242 H -0.26 0.46 -0.15 -0.55 8.37 7.87 1gxsA1 LEU 242 HA -0.45 0.04 0.21 -0.75 4.35 3.39 1gxsA1 LEU 242 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 1gxsA1 LEU 242 HB3 -0.23 0.01 0.05 -0.04 1.64 1.43 1gxsA1 LEU 242 HG -0.46 0.32 0.09 -0.04 1.64 1.55 1gxsA1 LEU 242 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 1gxsA1 LEU 242 HD23 -0.90 -0.05 -0.07 -0.04 0.89 -0.17 1gxsA1 ALA 243 H -0.10 0.33 -0.30 -0.55 8.40 7.79 1gxsA1 ALA 243 HA -0.08 0.06 0.59 -0.75 4.34 4.16 1gxsA1 ALA 243 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 1gxsA1 GLU 244 H -0.09 0.53 0.00 -0.55 8.60 8.50 1gxsA1 GLU 244 HA -0.06 -0.05 0.48 -0.75 4.29 3.91 1gxsA1 GLU 244 HB2 -0.08 0.16 0.24 -0.04 2.09 2.37 1gxsA1 GLU 244 HB3 -0.05 0.04 0.13 -0.04 1.99 2.07 1gxsA1 GLU 244 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.33 1gxsA1 GLU 244 HG3 -0.02 0.16 0.10 -0.04 2.34 2.54 1gxsA1 GLN 245 H -0.21 0.25 -0.26 -0.55 8.47 7.70 1gxsA1 GLN 245 HA -0.18 0.10 0.45 -0.75 4.36 3.98 1gxsA1 GLN 245 HB2 -0.30 0.15 0.06 -0.04 2.15 2.01 1gxsA1 GLN 245 HB3 -0.30 -0.09 0.06 -0.04 2.02 1.65 1gxsA1 GLN 245 HG2 -0.38 0.00 -0.05 -0.04 2.40 1.93 1gxsA1 GLN 245 HG3 -0.44 0.33 0.04 -0.04 2.39 2.28 1gxsA1 GLN 245 HE21 -2.30 -0.05 -0.10 -0.04 6.97 4.48 1gxsA1 GLN 245 HE22 -1.42 -0.06 -0.16 -0.04 7.69 6.01 1gxsA1 GLY 246 H -0.12 0.32 -0.33 -0.55 8.43 7.76 1gxsA1 GLY 246 HA2 -0.07 0.00 0.33 -0.51 4.01 3.76 1gxsA1 GLY 246 HA3 -0.08 -0.02 0.23 -0.51 4.01 3.64 1gxsA1 ASN 247 H -0.06 0.09 0.13 -0.55 8.53 8.14 1gxsA1 ASN 247 HA -0.06 0.18 0.53 -0.75 4.76 4.66 1gxsA1 ASN 247 HB2 -0.04 -0.04 0.10 -0.04 2.88 2.86 1gxsA1 ASN 247 HB3 -0.03 -0.02 0.17 -0.04 2.79 2.87 1gxsA1 ASN 247 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.96 1gxsA1 ASN 247 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 1gxsA1 ILE 248 H -0.10 0.39 -0.35 -0.55 8.25 7.64 1gxsA1 ILE 248 HA -0.06 0.10 0.62 -0.75 4.18 4.09 1gxsA1 ILE 248 HB -0.13 0.02 -0.01 -0.04 1.89 1.73 1gxsA1 ILE 248 HG12 -0.16 0.20 -0.09 -0.04 1.49 1.40 1gxsA1 ILE 248 HG13 -0.17 -0.13 -0.53 -0.04 1.21 0.34 1gxsA1 ILE 248 HG23 -0.10 0.02 -0.02 -0.04 0.93 0.78 1gxsA1 ILE 248 HD13 -0.23 -0.02 -0.08 -0.04 0.88 0.51 1gxsA1 ASN 249 H -0.06 0.26 0.04 -0.55 8.53 8.22 1gxsA1 ASN 249 HA -0.02 0.17 0.66 -0.75 4.76 4.82 1gxsA1 ASN 249 HB2 0.00 0.03 0.04 -0.04 2.88 2.91 1gxsA1 ASN 249 HB3 -0.01 0.15 0.12 -0.04 2.79 3.00 1gxsA1 ASN 249 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 1gxsA1 ASN 249 HD22 0.02 0.08 -0.00 -0.04 7.74 7.79 1gxsA1 PRO 250 HA -0.22 0.09 0.17 -0.51 4.44 3.97 1gxsA1 PRO 250 HB2 -0.39 -0.01 -0.01 -0.04 2.28 1.83 1gxsA1 PRO 250 HB3 -0.30 0.07 0.02 -0.04 2.02 1.77 1gxsA1 PRO 250 HG2 -0.44 -0.02 0.00 -0.04 2.03 1.53 1gxsA1 PRO 250 HG3 -0.22 0.06 0.03 -0.04 2.03 1.87 1gxsA1 PRO 250 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 1gxsA1 PRO 250 HD3 -0.11 0.45 0.21 -0.04 3.65 4.16 1gxsA1 TYR 251 H 0.05 0.08 -0.53 -0.55 8.29 7.34 1gxsA1 TYR 251 HA -0.03 0.16 0.67 -0.75 4.56 4.60 1gxsA1 TYR 251 HB2 -0.08 0.01 -0.06 -0.04 3.06 2.88 1gxsA1 TYR 251 HB3 -0.05 -0.01 0.05 -0.04 2.98 2.93 1gxsA1 TYR 251 HD2 -0.07 -0.01 -0.01 -0.04 7.15 7.02 1gxsA1 TYR 251 HE2 -0.07 0.07 0.02 -0.04 6.85 6.82 1gxsA1 THR 252 H -0.02 0.47 -0.39 -0.55 8.28 7.79 1gxsA1 THR 252 HA -0.01 0.01 0.40 -0.75 4.39 4.04 1gxsA1 THR 252 HB 0.04 0.16 0.02 -0.04 4.32 4.50 1gxsA1 THR 252 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1gxsA1 ILE 253 H -0.17 0.15 0.02 -0.55 8.25 7.70 1gxsA1 ILE 253 HA -0.18 0.22 -0.01 -0.75 4.18 3.45 1gxsA1 ILE 253 HB -0.35 0.06 0.10 -0.04 1.89 1.67 1gxsA1 ILE 253 HG12 -0.39 -0.08 0.03 -0.04 1.49 1.01 1gxsA1 ILE 253 HG13 -1.33 0.03 -0.16 -0.04 1.21 -0.29 1gxsA1 ILE 253 HG23 -0.20 0.00 -0.05 -0.04 0.93 0.64 1gxsA1 ILE 253 HD13 -0.24 0.01 -0.02 -0.04 0.88 0.59 1gxsA1 TYR 254 H -0.07 -0.01 -0.26 -0.55 8.29 7.40 1gxsA1 TYR 254 HA -0.00 0.29 0.99 -0.75 4.56 5.08 1gxsA1 TYR 254 HB2 0.01 -0.05 -0.01 -0.04 3.06 2.97 1gxsA1 TYR 254 HB3 0.01 -0.00 0.09 -0.04 2.98 3.03 1gxsA1 TYR 254 HD2 0.02 0.01 -0.02 -0.04 7.15 7.12 1gxsA1 TYR 254 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 1gxsA1 THR 255 H 0.02 0.19 -0.00 -0.55 8.28 7.95 1gxsA1 THR 255 HA 0.05 0.10 0.63 -0.75 4.39 4.42 1gxsA1 THR 255 HB 0.02 0.11 0.06 -0.04 4.32 4.48 1gxsA1 THR 255 HG23 0.05 -0.04 0.00 -0.04 1.22 1.19 1gxsA1 PRO 256 HA 0.01 0.03 0.64 -0.51 4.44 4.60 1gxsA1 PRO 256 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1gxsA1 PRO 256 HB3 0.01 0.01 0.14 -0.04 2.02 2.15 1gxsA1 PRO 256 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1gxsA1 PRO 256 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1gxsA1 PRO 256 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 1gxsA1 PRO 256 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 1gxsA1 THR 257 H 0.00 0.10 0.17 -0.55 8.28 8.00 1gxsA1 THR 257 HA 0.01 0.04 0.59 -0.75 4.39 4.27 1gxsA1 THR 257 HB -0.01 -0.03 0.16 -0.04 4.32 4.41 1gxsA1 THR 257 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 1gxsA1 CYS 258 H 0.02 0.14 0.10 -0.55 8.50 8.21 1gxsA1 CYS 258 HA 0.01 0.06 0.68 -0.75 4.58 4.57 1gxsA1 CYS 258 HB2 0.02 0.03 0.09 -0.04 2.97 3.07 1gxsA1 CYS 258 HB3 0.03 0.04 0.09 -0.04 2.97 3.09 1gxsA1 ASP 259 H 0.00 0.12 0.14 -0.55 8.40 8.12 1gxsA1 ASP 259 HA 0.00 0.18 0.53 -0.75 4.63 4.59 1gxsA1 ASP 259 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1gxsA1 ASP 259 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 1gxsA1 ARG 260 H -0.00 0.06 -0.16 -0.55 8.46 7.80 1gxsA1 ARG 260 HA -0.01 0.02 0.54 -0.75 4.34 4.14 1gxsA1 ARG 260 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 1gxsA1 ARG 260 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 1gxsA1 ARG 260 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 1gxsA1 ARG 260 HG3 -0.01 -0.11 -0.00 -0.04 1.67 1.51 1gxsA1 ARG 260 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1gxsA1 ARG 260 HD3 -0.02 0.02 0.00 -0.04 3.22 3.19 1gxsA1 GLU 261 H -0.00 0.18 0.22 -0.55 8.60 8.45 1gxsA1 GLU 261 HA 0.00 0.07 0.21 -0.75 4.29 3.82 1gxsA1 GLU 261 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.05 1gxsA1 GLU 261 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1gxsA1 GLU 261 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.40 1gxsA1 GLU 261 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1gxsA1 PRO 262 HA -0.01 0.08 0.60 -0.51 4.44 4.61 1gxsA1 PRO 262 HB2 -0.02 0.03 0.10 -0.04 2.28 2.35 1gxsA1 PRO 262 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1gxsA1 PRO 262 HG2 -0.02 0.04 -0.00 -0.04 2.03 2.01 1gxsA1 PRO 262 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.98 1gxsA1 PRO 262 HD2 -0.01 0.01 -0.33 -0.04 3.68 3.31 1gxsA1 PRO 262 HD3 -0.01 0.05 0.03 -0.04 3.65 3.68 1gxsA1 SER 263 H 0.01 0.42 0.09 -0.55 8.46 8.44 1gxsA1 SER 263 HA 0.00 0.08 0.32 -0.75 4.49 4.14 1gxsA1 SER 263 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 1gxsA1 SER 263 HB3 0.04 0.03 0.14 -0.04 3.93 4.10 1gxsA1 PRO 264 HA -0.12 0.13 0.63 -0.51 4.44 4.57 1gxsA1 PRO 264 HB2 -0.49 -0.05 0.04 -0.04 2.28 1.74 1gxsA1 PRO 264 HB3 -0.20 0.03 0.13 -0.04 2.02 1.94 1gxsA1 PRO 264 HG2 -0.43 -0.02 0.05 -0.04 2.03 1.59 1gxsA1 PRO 264 HG3 -0.21 0.02 0.06 -0.04 2.03 1.86 1gxsA1 PRO 264 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 1gxsA1 PRO 264 HD3 -0.09 0.22 0.14 -0.04 3.65 3.88 1gxsA1 TYR 265 H 0.08 0.17 -0.35 -0.55 8.29 7.64 1gxsA1 TYR 265 HA 0.19 0.07 0.89 -0.75 4.56 4.96 1gxsA1 TYR 265 HB2 0.06 0.03 0.15 -0.04 3.06 3.26 1gxsA1 TYR 265 HB3 0.19 0.03 0.10 -0.04 2.98 3.25 1gxsA1 TYR 265 HD2 -0.04 0.00 0.01 -0.04 7.15 7.08 1gxsA1 TYR 265 HE2 -0.12 -0.03 -0.03 -0.04 6.85 6.64 1gxsA1 GLN 266 H 0.29 0.11 0.09 -0.55 8.47 8.42 1gxsA1 GLN 266 HA 0.05 0.24 0.81 -0.75 4.36 4.71 1gxsA1 GLN 266 HB2 0.07 -0.03 0.02 -0.04 2.15 2.18 1gxsA1 GLN 266 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1gxsA1 GLN 266 HG2 0.03 0.05 -0.31 -0.04 2.40 2.13 1gxsA1 GLN 266 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 1gxsA1 GLN 266 HE21 0.01 -0.11 -0.01 -0.04 6.97 6.82 1gxsA1 GLN 266 HE22 0.01 0.49 -0.05 -0.04 7.69 8.09 1gxsA1 ARG 267 H -0.11 0.05 0.04 -0.55 8.46 7.88 1gxsA1 ARG 267 HA -0.26 0.21 0.73 -0.75 4.34 4.27 1gxsA1 ARG 267 HB2 -1.80 -0.05 -0.03 -0.04 1.90 -0.03 1gxsA1 ARG 267 HB3 -0.67 0.03 -0.01 -0.04 1.80 1.11 1gxsA1 ARG 267 HG2 -0.16 -0.09 -0.38 -0.04 1.67 1.00 1gxsA1 ARG 267 HG3 -0.24 0.02 -0.08 -0.04 1.67 1.33 1gxsA1 ARG 267 HD2 -0.17 -0.02 0.00 -0.04 3.22 2.99 1gxsA1 ARG 267 HD3 -0.14 0.16 0.02 -0.04 3.22 3.21 1gxsA1 ARG 268 H -0.37 0.18 0.01 -0.55 8.46 7.72 1gxsA1 ARG 268 HA -0.20 0.15 0.65 -0.75 4.34 4.18 1gxsA1 ARG 268 HB2 -0.29 -0.02 0.11 -0.04 1.90 1.66 1gxsA1 ARG 268 HB3 -0.99 -0.04 0.15 -0.04 1.80 0.88 1gxsA1 ARG 268 HG2 -0.30 0.06 -0.03 -0.04 1.67 1.36 1gxsA1 ARG 268 HG3 -0.16 0.03 -0.01 -0.04 1.67 1.49 1gxsA1 ARG 268 HD2 0.19 -0.03 -0.02 -0.04 3.22 3.32 1gxsA1 ARG 268 HD3 -0.28 -0.03 -0.07 -0.04 3.22 2.80 1gxsA1 PHE 269 H -0.04 0.28 -0.13 -0.55 8.34 7.90 1gxsA1 PHE 269 HA -0.22 0.13 0.49 -0.75 4.62 4.28 1gxsA1 PHE 269 HB2 -0.07 0.03 0.12 -0.04 3.15 3.19 1gxsA1 PHE 269 HB3 -0.03 -0.10 0.02 -0.04 3.06 2.90 1gxsA1 PHE 269 HD2 0.03 0.05 -0.03 -0.04 7.28 7.29 1gxsA1 PHE 269 HE2 0.06 -0.02 0.06 -0.04 7.38 7.44 1gxsA1 PHE 269 HZ 0.02 0.04 -0.00 -0.04 7.32 7.34 1gxsA1 TRP 270 H 0.10 0.53 0.26 -0.55 7.97 8.31 1gxsA1 TRP 270 HA 0.07 0.20 0.29 -0.75 4.62 4.42 1gxsA1 TRP 270 HB2 -0.07 -0.06 0.12 -0.04 3.23 3.17 1gxsA1 TRP 270 HB3 -0.10 -0.08 0.09 -0.04 3.23 3.09 1gxsA1 TRP 270 HD1 -0.06 0.01 0.12 -0.04 7.22 7.24 1gxsA1 TRP 270 HE1 -0.02 0.04 -0.06 -0.04 10.20 10.11 1gxsA1 TRP 270 HE3 -0.02 -0.00 -0.06 -0.04 7.59 7.47 1gxsA1 TRP 270 HZ2 0.01 0.10 0.03 -0.04 7.44 7.54 1gxsA1 TRP 270 HZ3 0.34 0.01 -0.05 -0.04 7.13 7.38 1gxsA1 TRP 270 HH2 0.47 -0.01 -0.02 -0.04 7.19 7.59