============================================================================= 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 3 0.840 -27.161 -30.397 8.207 -99.200 -91.000 TYR 8 0.840 -34.571 -20.775 17.051 -99.200 -91.000 TYR 13 0.840 -32.933 -7.887 14.056 -99.200 -91.000 PHE 14 1.000 -28.965 -13.899 17.452 -99.200 -91.000 PHE 26 1.000 -24.940 -18.643 29.326 -99.200 -91.000 PHE 30 1.000 -34.062 -11.518 25.005 -99.200 -91.000 TRP 38 1.040 -32.536 -23.850 24.125 -99.200 -91.000 TRP6 38 1.020 -30.372 -23.970 23.160 -99.200 -91.000 TYR 43 0.840 -21.332 -30.939 32.934 -99.200 -91.000 HIS 52 0.900 -22.232 -21.230 20.081 -99.200 -91.000 PHE 55 1.000 -25.189 -22.381 34.626 -99.200 -91.000 TYR 63 0.840 -27.160 -26.261 38.484 -99.200 -91.000 PHE 70 1.000 -33.047 -29.302 27.679 -99.200 -91.000 TYR 74 0.840 -42.761 -29.866 16.967 -99.200 -91.000 PHE 82 1.000 -28.327 -33.771 33.120 -99.200 -91.000 PHE 83 1.000 -36.583 -29.087 31.624 -99.200 -91.000 TYR 85 0.840 -35.453 -26.174 38.903 -99.200 -91.000 PHE 100 1.000 -30.431 -22.961 33.884 -99.200 -91.000 PHE 111 1.000 -25.268 -23.657 19.448 -99.200 -91.000 TYR 113 0.840 -20.807 -23.066 10.026 -99.200 -91.000 PHE 116 1.000 -28.819 -19.164 18.178 -99.200 -91.000 TYR 124 0.840 -50.377 -17.119 25.661 -99.200 -91.000 PHE 150 1.000 -42.920 -10.923 25.094 -99.200 -91.000 TYR 153 0.840 -36.919 -0.015 17.419 -99.200 -91.000 PHE 162 1.000 -37.723 -9.315 28.611 -99.200 -91.000 TYR 170 0.840 -45.324 3.122 21.027 -99.200 -91.000 TYR 175 0.840 -53.776 1.596 15.611 -99.200 -91.000 TRP 176 1.040 -53.778 -2.747 22.675 -99.200 -91.000 TRP6 176 1.020 -51.829 -3.784 23.516 -99.200 -91.000 TYR 184 0.840 -46.720 -21.961 18.061 -99.200 -91.000 TRP 185 1.040 -46.806 -14.209 22.471 -99.200 -91.000 TRP6 185 1.020 -48.311 -13.048 23.896 -99.200 -91.000 PHE 192 1.000 -51.536 -10.497 1.593 -99.200 -91.000 TRP 201 1.040 -54.925 -14.664 -1.782 -99.200 -91.000 TRP6 201 1.020 -52.632 -14.109 -1.847 -99.200 -91.000 TYR 223 0.840 -54.126 -17.987 -0.344 -99.200 -91.000 TYR 238 0.840 -28.133 -20.818 -4.804 -99.200 -91.000 PHE 241 1.000 -39.888 -17.295 -3.346 -99.200 -91.000 PHE 256 1.000 -50.084 -9.600 6.516 -99.200 -91.000 PHE 263 1.000 -51.736 -3.109 12.161 -99.200 -91.000 TYR 270 0.840 -43.163 -6.269 -0.545 -99.200 -91.000 TYR 277 0.840 -28.907 -11.882 -4.498 -99.200 -91.000 TYR 286 0.840 -44.067 -26.545 1.923 -99.200 -91.000 TRP 296 1.040 -51.457 -15.175 5.916 -99.200 -91.000 TRP6 296 1.020 -50.597 -14.044 4.027 -99.200 -91.000 PHE 302 1.000 -46.719 -7.135 10.602 -99.200 -91.000 TYR 306 0.840 -46.821 -2.139 10.901 -99.200 -91.000 TYR 307 0.840 -42.661 -1.123 20.797 -99.200 -91.000 TYR 310 0.840 -44.877 -9.979 21.071 -99.200 -91.000 PHE 319 1.000 -48.710 -6.729 15.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avfJ1 VAL 2 HA 0.04 -0.03 0.17 -0.75 4.13 3.56 1avfJ1 THR 3 H 0.08 -0.02 0.14 -0.55 8.28 7.94 1avfJ1 THR 3 HA 0.03 0.20 0.61 -0.75 4.39 4.48 1avfJ1 TYR 4 H 0.17 0.01 0.11 -0.55 8.29 8.03 1avfJ1 TYR 4 HA 0.02 -0.01 0.47 -0.75 4.56 4.29 1avfJ1 TYR 4 HB2 0.03 -0.02 0.12 -0.04 3.06 3.15 1avfJ1 TYR 4 HB3 0.01 0.03 0.08 -0.04 2.98 3.06 1avfJ1 TYR 4 HD2 0.03 -0.00 -0.24 -0.04 7.15 6.90 1avfJ1 TYR 4 HE2 0.05 -0.02 -0.11 -0.04 6.85 6.74 1avfJ1 GLU 5 H -0.51 0.08 0.31 -0.55 8.60 7.94 1avfJ1 GLU 5 HA -0.05 0.21 0.85 -0.75 4.29 4.56 1avfJ1 GLU 5 HB2 -0.17 -0.22 0.22 -0.04 2.09 1.87 1avfJ1 GLU 5 HB3 -0.11 0.12 0.12 -0.04 1.99 2.07 1avfJ1 GLU 5 HG2 -0.05 0.13 -0.35 -0.04 2.34 2.02 1avfJ1 GLU 5 HG3 -0.08 -0.02 0.01 -0.04 2.34 2.20 1avfJ1 PRO 6 HA 0.11 0.02 0.53 -0.51 4.44 4.58 1avfJ1 PRO 6 HB2 0.01 0.10 -0.15 -0.04 2.28 2.20 1avfJ1 PRO 6 HB3 0.09 -0.00 0.10 -0.04 2.02 2.16 1avfJ1 PRO 6 HG2 0.04 -0.01 0.01 -0.04 2.03 2.03 1avfJ1 PRO 6 HG3 0.17 0.05 0.02 -0.04 2.03 2.23 1avfJ1 PRO 6 HD2 -0.02 0.10 0.11 -0.04 3.68 3.82 1avfJ1 PRO 6 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 1avfJ1 MET 7 H 0.06 0.16 0.26 -0.55 8.47 8.40 1avfJ1 MET 7 HA 0.01 0.17 0.87 -0.75 4.52 4.82 1avfJ1 MET 7 HB2 0.08 -0.18 -0.19 -0.04 2.15 1.81 1avfJ1 MET 7 HB3 0.17 0.19 -0.30 -0.04 2.03 2.04 1avfJ1 MET 7 HG2 0.07 0.01 -0.21 -0.04 2.63 2.46 1avfJ1 MET 7 HG3 -0.00 -0.08 -0.47 -0.04 2.56 1.97 1avfJ1 MET 7 HE3 0.44 0.03 -0.14 -0.04 2.10 2.38 1avfJ1 ALA 8 H 0.01 0.11 0.01 -0.55 8.40 7.98 1avfJ1 ALA 8 HA -0.07 0.10 0.61 -0.75 4.34 4.23 1avfJ1 ALA 8 HB3 -0.42 0.04 0.08 -0.04 1.41 1.06 1avfJ1 TYR 9 H -0.19 0.14 0.15 -0.55 8.29 7.84 1avfJ1 TYR 9 HA 0.12 0.06 0.37 -0.75 4.56 4.36 1avfJ1 TYR 9 HB2 0.19 0.22 0.02 -0.04 3.06 3.45 1avfJ1 TYR 9 HB3 0.01 -0.03 0.17 -0.04 2.98 3.10 1avfJ1 TYR 9 HD2 0.13 0.13 -0.12 -0.04 7.15 7.25 1avfJ1 TYR 9 HE2 0.15 -0.05 -0.10 -0.04 6.85 6.82 1avfJ1 MET 10 H 0.17 0.09 -0.28 -0.55 8.47 7.90 1avfJ1 MET 10 HA 0.27 0.14 0.19 -0.75 4.52 4.37 1avfJ1 MET 10 HB2 0.13 -0.06 0.02 -0.04 2.15 2.21 1avfJ1 MET 10 HB3 0.15 0.04 0.07 -0.04 2.03 2.25 1avfJ1 MET 10 HG2 0.19 0.08 -0.18 -0.04 2.63 2.69 1avfJ1 MET 10 HG3 0.13 0.02 0.04 -0.04 2.56 2.70 1avfJ1 MET 10 HE3 0.13 -0.00 0.01 -0.04 2.10 2.19 1avfJ1 ASP 11 H 0.19 -0.12 -0.53 -0.55 8.40 7.39 1avfJ1 ASP 11 HA 0.15 0.36 1.00 -0.75 4.63 5.38 1avfJ1 ASP 11 HB2 0.13 -0.15 -0.01 -0.04 2.71 2.64 1avfJ1 ASP 11 HB3 0.11 0.02 0.08 -0.04 2.70 2.88 1avfJ1 ALA 12 H 0.29 0.35 -0.13 -0.55 8.40 8.36 1avfJ1 ALA 12 HA 0.19 0.01 0.45 -0.75 4.34 4.23 1avfJ1 ALA 12 HB3 0.34 0.00 0.08 -0.04 1.41 1.80 1avfJ1 ALA 13 H -0.09 -0.08 0.21 -0.55 8.40 7.89 1avfJ1 ALA 13 HA -0.30 0.17 0.65 -0.75 4.34 4.10 1avfJ1 ALA 13 HB3 -0.29 0.04 -0.03 -0.04 1.41 1.09 1avfJ1 TYR 14 H -0.28 -0.08 0.16 -0.55 8.29 7.53 1avfJ1 TYR 14 HA -0.31 0.22 0.78 -0.75 4.56 4.50 1avfJ1 TYR 14 HB2 -0.09 -0.08 0.19 -0.04 3.06 3.03 1avfJ1 TYR 14 HB3 -0.05 0.03 -0.05 -0.04 2.98 2.86 1avfJ1 TYR 14 HD2 -0.06 -0.09 -0.05 -0.04 7.15 6.91 1avfJ1 TYR 14 HE2 -0.04 0.15 0.01 -0.04 6.85 6.93 1avfJ1 PHE 15 H -0.14 0.29 0.17 -0.55 8.34 8.10 1avfJ1 PHE 15 HA 0.12 0.21 1.16 -0.75 4.62 5.36 1avfJ1 PHE 15 HB2 0.09 0.03 -0.06 -0.04 3.15 3.17 1avfJ1 PHE 15 HB3 0.08 0.01 -0.07 -0.04 3.06 3.04 1avfJ1 PHE 15 HD2 0.05 0.10 -0.23 -0.04 7.28 7.16 1avfJ1 PHE 15 HE2 0.03 -0.01 -0.19 -0.04 7.38 7.17 1avfJ1 PHE 15 HZ 0.19 0.16 -0.50 -0.04 7.32 7.13 1avfJ1 GLY 16 H 0.27 0.52 0.36 -0.55 8.43 9.03 1avfJ1 GLY 16 HA2 0.24 0.21 0.95 -0.51 4.01 4.90 1avfJ1 GLY 16 HA3 0.49 -0.00 0.34 -0.51 4.01 4.33 1avfJ1 GLU 17 H 0.19 0.14 0.23 -0.55 8.60 8.61 1avfJ1 GLU 17 HA 0.10 0.42 1.08 -0.75 4.29 5.13 1avfJ1 GLU 17 HB2 0.09 -0.03 0.09 -0.04 2.09 2.21 1avfJ1 GLU 17 HB3 0.09 -0.05 0.07 -0.04 1.99 2.06 1avfJ1 GLU 17 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 1avfJ1 GLU 17 HG3 0.04 0.05 -0.12 -0.04 2.34 2.27 1avfJ1 ILE 18 H 0.08 0.57 0.45 -0.55 8.25 8.81 1avfJ1 ILE 18 HA 0.08 0.16 0.85 -0.75 4.18 4.51 1avfJ1 ILE 18 HB 0.00 0.04 0.11 -0.04 1.89 2.00 1avfJ1 ILE 18 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 1avfJ1 ILE 18 HG13 0.08 0.02 -0.46 -0.04 1.21 0.81 1avfJ1 ILE 18 HG23 0.12 -0.03 -0.21 -0.04 0.93 0.77 1avfJ1 ILE 18 HD13 -0.17 -0.02 -0.20 -0.04 0.88 0.45 1avfJ1 SER 19 H 0.02 0.58 0.40 -0.55 8.46 8.92 1avfJ1 SER 19 HA 0.12 0.42 1.06 -0.75 4.49 5.34 1avfJ1 SER 19 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1avfJ1 SER 19 HB3 0.04 -0.06 -0.07 -0.04 3.93 3.80 1avfJ1 ILE 20 H 0.20 0.57 0.33 -0.55 8.25 8.80 1avfJ1 ILE 20 HA -0.10 0.40 0.87 -0.75 4.18 4.60 1avfJ1 ILE 20 HB -0.09 -0.01 0.00 -0.04 1.89 1.75 1avfJ1 ILE 20 HG12 -0.47 0.03 -0.12 -0.04 1.49 0.88 1avfJ1 ILE 20 HG13 -0.16 -0.06 -0.67 -0.04 1.21 0.27 1avfJ1 ILE 20 HG23 -1.05 -0.02 -0.21 -0.04 0.93 -0.40 1avfJ1 ILE 20 HD13 -0.82 -0.01 -0.23 -0.04 0.88 -0.22 1avfJ1 GLY 21 H 0.05 0.41 0.14 -0.55 8.43 8.48 1avfJ1 GLY 21 HA2 0.25 -0.16 0.28 -0.51 4.01 3.87 1avfJ1 GLY 21 HA3 0.34 0.23 0.39 -0.51 4.01 4.46 1avfJ1 THR 22 H 0.13 0.07 0.07 -0.55 8.28 8.01 1avfJ1 THR 22 HA 0.05 0.12 0.66 -0.75 4.39 4.47 1avfJ1 THR 22 HB 0.07 -0.17 0.19 -0.04 4.32 4.36 1avfJ1 THR 22 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1avfJ1 PRO 23 HA 0.02 0.05 0.35 -0.51 4.44 4.35 1avfJ1 PRO 23 HB2 0.00 0.11 -0.01 -0.04 2.28 2.33 1avfJ1 PRO 23 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1avfJ1 PRO 23 HG2 -0.01 0.06 -0.04 -0.04 2.03 1.99 1avfJ1 PRO 23 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1avfJ1 PRO 23 HD2 0.00 0.43 0.58 -0.04 3.68 4.65 1avfJ1 PRO 23 HD3 0.01 0.02 0.21 -0.04 3.65 3.85 1avfJ1 PRO 24 HA 0.05 0.17 0.11 -0.51 4.44 4.27 1avfJ1 PRO 24 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.17 1avfJ1 PRO 24 HB3 0.02 -0.01 -0.07 -0.04 2.02 1.92 1avfJ1 PRO 24 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1avfJ1 PRO 24 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 1avfJ1 PRO 24 HD2 0.01 0.10 0.10 -0.04 3.68 3.85 1avfJ1 PRO 24 HD3 0.02 0.04 0.19 -0.04 3.65 3.85 1avfJ1 GLN 25 H 0.10 0.38 0.17 -0.55 8.47 8.57 1avfJ1 GLN 25 HA -0.10 0.11 0.82 -0.75 4.36 4.43 1avfJ1 GLN 25 HB2 0.35 0.23 0.27 -0.04 2.15 2.95 1avfJ1 GLN 25 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1avfJ1 GLN 25 HG2 -0.07 0.02 0.03 -0.04 2.40 2.34 1avfJ1 GLN 25 HG3 0.01 0.17 -0.16 -0.04 2.39 2.37 1avfJ1 GLN 25 HE21 -0.75 0.19 -0.02 -0.04 6.97 6.34 1avfJ1 GLN 25 HE22 -0.16 0.08 -0.15 -0.04 7.69 7.42 1avfJ1 ASN 26 H -0.23 0.16 0.05 -0.55 8.53 7.96 1avfJ1 ASN 26 HA -0.11 0.23 0.81 -0.75 4.76 4.94 1avfJ1 ASN 26 HB2 -0.17 -0.01 0.05 -0.04 2.88 2.71 1avfJ1 ASN 26 HB3 -0.09 0.01 -0.09 -0.04 2.79 2.58 1avfJ1 ASN 26 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1avfJ1 ASN 26 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.61 1avfJ1 PHE 27 H 0.05 0.62 0.39 -0.55 8.34 8.85 1avfJ1 PHE 27 HA -0.01 0.16 0.91 -0.75 4.62 4.93 1avfJ1 PHE 27 HB2 -0.09 -0.06 -0.10 -0.04 3.15 2.86 1avfJ1 PHE 27 HB3 -0.08 0.01 -0.09 -0.04 3.06 2.86 1avfJ1 PHE 27 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.12 1avfJ1 PHE 27 HE2 0.12 0.04 -0.40 -0.04 7.38 7.09 1avfJ1 PHE 27 HZ 0.31 -0.14 -0.31 -0.04 7.32 7.15 1avfJ1 LEU 28 H 0.11 0.19 0.18 -0.55 8.37 8.30 1avfJ1 LEU 28 HA 0.08 0.23 0.76 -0.75 4.35 4.66 1avfJ1 LEU 28 HB2 0.04 0.02 0.24 -0.04 1.64 1.90 1avfJ1 LEU 28 HB3 0.07 0.02 0.09 -0.04 1.64 1.78 1avfJ1 LEU 28 HG 0.05 -0.06 -0.07 -0.04 1.64 1.53 1avfJ1 LEU 28 HD13 0.10 0.03 0.00 -0.04 0.93 1.02 1avfJ1 LEU 28 HD23 0.14 0.01 -0.22 -0.04 0.89 0.77 1avfJ1 VAL 29 H -0.06 0.87 0.35 -0.55 8.24 8.85 1avfJ1 VAL 29 HA -0.22 0.24 0.93 -0.75 4.13 4.33 1avfJ1 VAL 29 HB -0.47 -0.09 -0.16 -0.04 2.12 1.36 1avfJ1 VAL 29 HG13 -0.26 -0.01 -0.39 -0.04 0.97 0.26 1avfJ1 VAL 29 HG23 -0.81 0.01 -0.27 -0.04 0.95 -0.16 1avfJ1 LEU 30 H -0.44 0.45 0.30 -0.55 8.37 8.14 1avfJ1 LEU 30 HA 0.19 0.28 0.85 -0.75 4.35 4.92 1avfJ1 LEU 30 HB2 -0.33 0.06 0.03 -0.04 1.64 1.35 1avfJ1 LEU 30 HB3 -0.63 -0.03 0.16 -0.04 1.64 1.10 1avfJ1 LEU 30 HG -0.10 -0.11 -0.67 -0.04 1.64 0.73 1avfJ1 LEU 30 HD13 0.19 0.04 -0.01 -0.04 0.93 1.10 1avfJ1 LEU 30 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.35 1avfJ1 PHE 31 H 0.20 0.29 0.06 -0.55 8.34 8.33 1avfJ1 PHE 31 HA -0.04 0.18 0.71 -0.75 4.62 4.72 1avfJ1 PHE 31 HB2 0.01 0.04 0.15 -0.04 3.15 3.30 1avfJ1 PHE 31 HB3 -0.06 -0.01 0.01 -0.04 3.06 2.96 1avfJ1 PHE 31 HD2 0.10 0.03 -0.04 -0.04 7.28 7.33 1avfJ1 PHE 31 HE2 0.11 -0.04 -0.08 -0.04 7.38 7.33 1avfJ1 PHE 31 HZ 0.11 0.09 -0.17 -0.04 7.32 7.31 1avfJ1 ASP 32 H 0.00 0.65 0.13 -0.55 8.40 8.64 1avfJ1 ASP 32 HA 0.11 0.11 0.80 -0.75 4.63 4.90 1avfJ1 ASP 32 HB2 -0.03 0.13 -0.16 -0.04 2.71 2.61 1avfJ1 ASP 32 HB3 0.07 0.02 0.04 -0.04 2.70 2.78 1avfJ1 THR 33 H 0.13 0.18 0.17 -0.55 8.28 8.20 1avfJ1 THR 33 HA 0.22 0.10 0.22 -0.75 4.39 4.18 1avfJ1 THR 33 HB 0.31 0.11 0.17 -0.04 4.32 4.87 1avfJ1 THR 33 HG23 -0.32 0.05 -0.02 -0.04 1.22 0.89 1avfJ1 GLY 34 H 0.24 -0.05 -0.45 -0.55 8.43 7.63 1avfJ1 GLY 34 HA2 0.44 0.16 0.68 -0.51 4.01 4.77 1avfJ1 GLY 34 HA3 0.32 -0.04 0.24 -0.51 4.01 4.01 1avfJ1 SER 35 H 0.20 0.38 -0.12 -0.55 8.46 8.38 1avfJ1 SER 35 HA 0.13 0.26 0.80 -0.75 4.49 4.93 1avfJ1 SER 35 HB2 0.17 0.01 -0.07 -0.04 3.95 4.02 1avfJ1 SER 35 HB3 0.20 -0.12 0.09 -0.04 3.93 4.06 1avfJ1 SER 36 H 0.10 0.07 0.11 -0.55 8.46 8.20 1avfJ1 SER 36 HA 0.07 0.16 0.57 -0.75 4.49 4.53 1avfJ1 SER 36 HB2 0.03 0.01 -0.45 -0.04 3.95 3.49 1avfJ1 SER 36 HB3 0.03 0.04 -0.22 -0.04 3.93 3.73 1avfJ1 ASN 37 H 0.14 -0.07 0.12 -0.55 8.53 8.18 1avfJ1 ASN 37 HA 0.10 0.29 0.84 -0.75 4.76 5.23 1avfJ1 ASN 37 HB2 0.28 -0.04 0.05 -0.04 2.88 3.13 1avfJ1 ASN 37 HB3 0.29 0.08 -0.08 -0.04 2.79 3.04 1avfJ1 ASN 37 HD21 0.18 0.22 0.02 -0.04 7.03 7.41 1avfJ1 ASN 37 HD22 0.21 0.05 -0.01 -0.04 7.74 7.94 1avfJ1 LEU 38 H 0.10 0.29 0.20 -0.55 8.37 8.42 1avfJ1 LEU 38 HA -0.07 0.32 1.08 -0.75 4.35 4.92 1avfJ1 LEU 38 HB2 -0.03 -0.09 0.13 -0.04 1.64 1.60 1avfJ1 LEU 38 HB3 0.03 0.11 0.28 -0.04 1.64 2.02 1avfJ1 LEU 38 HG -0.07 -0.03 -0.21 -0.04 1.64 1.30 1avfJ1 LEU 38 HD13 -0.20 0.04 -0.01 -0.04 0.93 0.71 1avfJ1 LEU 38 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 1avfJ1 TRP 39 H -0.35 0.63 0.35 -0.55 7.97 8.05 1avfJ1 TRP 39 HA -0.06 0.20 0.81 -0.75 4.62 4.82 1avfJ1 TRP 39 HB2 -0.02 0.08 -0.01 -0.04 3.23 3.23 1avfJ1 TRP 39 HB3 -0.04 -0.08 -0.21 -0.04 3.23 2.86 1avfJ1 TRP 39 HD1 0.08 -0.05 -0.23 -0.04 7.22 6.97 1avfJ1 TRP 39 HE1 0.08 -0.02 -0.12 -0.04 10.20 10.11 1avfJ1 TRP 39 HE3 0.01 0.10 -0.51 -0.04 7.59 7.16 1avfJ1 TRP 39 HZ2 0.07 -0.02 -0.14 -0.04 7.44 7.31 1avfJ1 TRP 39 HZ3 -0.11 0.10 -0.10 -0.04 7.13 6.98 1avfJ1 TRP 39 HH2 -0.41 0.07 -0.06 -0.04 7.19 6.75 1avfJ1 VAL 40 H 0.27 0.68 0.35 -0.55 8.24 8.99 1avfJ1 VAL 40 HA -0.33 0.17 0.72 -0.75 4.13 3.94 1avfJ1 VAL 40 HB -0.69 0.19 0.02 -0.04 2.12 1.60 1avfJ1 VAL 40 HG13 -0.77 -0.04 -0.32 -0.04 0.97 -0.19 1avfJ1 VAL 40 HG23 -0.29 -0.02 -0.18 -0.04 0.95 0.41 1avfJ1 PRO 41 HA 0.28 0.05 0.87 -0.51 4.44 5.13 1avfJ1 PRO 41 HB2 0.24 0.09 0.03 -0.04 2.28 2.61 1avfJ1 PRO 41 HB3 0.35 -0.01 0.09 -0.04 2.02 2.40 1avfJ1 PRO 41 HG2 0.27 0.14 0.15 -0.04 2.03 2.54 1avfJ1 PRO 41 HG3 0.33 0.10 0.12 -0.04 2.03 2.54 1avfJ1 PRO 41 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 1avfJ1 PRO 41 HD3 0.23 0.41 0.21 -0.04 3.65 4.47 1avfJ1 SER 42 H 0.19 0.51 0.24 -0.55 8.46 8.85 1avfJ1 SER 42 HA 0.20 0.15 0.92 -0.75 4.49 5.01 1avfJ1 SER 42 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 1avfJ1 SER 42 HB3 0.21 -0.04 0.00 -0.04 3.93 4.06 1avfJ1 VAL 43 H -0.23 0.40 0.20 -0.55 8.24 8.07 1avfJ1 VAL 43 HA -0.04 0.18 0.30 -0.75 4.13 3.82 1avfJ1 VAL 43 HB -0.15 0.01 -0.02 -0.04 2.12 1.92 1avfJ1 VAL 43 HG13 -0.12 0.03 -0.17 -0.04 0.97 0.67 1avfJ1 VAL 43 HG23 -0.73 0.00 0.08 -0.04 0.95 0.27 1avfJ1 TYR 44 H -0.44 0.01 -0.24 -0.55 8.29 7.07 1avfJ1 TYR 44 HA 0.05 0.09 0.40 -0.75 4.56 4.34 1avfJ1 TYR 44 HB2 0.12 -0.01 -0.03 -0.04 3.06 3.09 1avfJ1 TYR 44 HB3 0.08 0.01 0.12 -0.04 2.98 3.15 1avfJ1 TYR 44 HD2 0.08 0.04 -0.06 -0.04 7.15 7.18 1avfJ1 TYR 44 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1avfJ1 CYS 45 H 0.10 0.41 -0.72 -0.55 8.50 7.74 1avfJ1 CYS 45 HA 0.09 0.33 0.85 -0.75 4.58 5.10 1avfJ1 CYS 45 HB2 0.11 -0.05 -0.24 -0.04 2.97 2.75 1avfJ1 CYS 45 HB3 0.12 0.15 0.05 -0.04 2.97 3.25 1avfJ1 GLN 46 H 0.07 0.21 0.06 -0.55 8.47 8.26 1avfJ1 GLN 46 HA 0.05 0.27 0.80 -0.75 4.36 4.73 1avfJ1 GLN 46 HB2 0.05 -0.04 0.05 -0.04 2.15 2.16 1avfJ1 GLN 46 HB3 0.04 -0.02 0.14 -0.04 2.02 2.13 1avfJ1 GLN 46 HG2 0.06 0.13 -0.10 -0.04 2.40 2.45 1avfJ1 GLN 46 HG3 0.10 -0.00 -0.33 -0.04 2.39 2.11 1avfJ1 GLN 46 HE21 0.06 -0.06 -0.02 -0.04 6.97 6.92 1avfJ1 GLN 46 HE22 0.05 0.04 -0.02 -0.04 7.69 7.72 1avfJ1 SER 47 H 0.05 0.08 -0.11 -0.55 8.46 7.92 1avfJ1 SER 47 HA 0.02 0.13 0.53 -0.75 4.49 4.41 1avfJ1 SER 47 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 1avfJ1 SER 47 HB3 0.02 0.08 0.14 -0.04 3.93 4.13 1avfJ1 GLN 48 H 0.01 0.16 0.19 -0.55 8.47 8.28 1avfJ1 GLN 48 HA 0.00 0.14 0.31 -0.75 4.36 4.06 1avfJ1 GLN 48 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.19 1avfJ1 GLN 48 HB3 -0.02 0.08 0.06 -0.04 2.02 2.09 1avfJ1 GLN 48 HG2 0.00 -0.03 0.11 -0.04 2.40 2.44 1avfJ1 GLN 48 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 1avfJ1 GLN 48 HE21 0.00 0.04 -0.01 -0.04 6.97 6.95 1avfJ1 GLN 48 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1avfJ1 ALA 49 H 0.01 -0.01 -0.30 -0.55 8.40 7.56 1avfJ1 ALA 49 HA -0.04 0.14 0.43 -0.75 4.34 4.11 1avfJ1 ALA 49 HB3 0.05 -0.02 0.05 -0.04 1.41 1.44 1avfJ1 CYS 50 H 0.06 0.34 -0.58 -0.55 8.50 7.78 1avfJ1 CYS 50 HA 0.16 0.21 0.80 -0.75 4.58 4.99 1avfJ1 CYS 50 HB2 0.09 -0.11 -0.06 -0.04 2.97 2.85 1avfJ1 CYS 50 HB3 0.11 0.31 -0.12 -0.04 2.97 3.23 1avfJ1 THR 51 H 0.05 0.38 -0.01 -0.55 8.28 8.15 1avfJ1 THR 51 HA 0.04 0.08 0.26 -0.75 4.39 4.02 1avfJ1 THR 51 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 1avfJ1 THR 51 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1avfJ1 SER 52 H -0.03 0.15 -0.59 -0.55 8.46 7.45 1avfJ1 SER 52 HA -0.09 0.05 0.64 -0.75 4.49 4.34 1avfJ1 SER 52 HB2 -0.21 -0.02 0.15 -0.04 3.95 3.83 1avfJ1 SER 52 HB3 -0.12 -0.10 0.05 -0.04 3.93 3.72 1avfJ1 HIS 53 H 0.05 0.46 -0.26 -0.55 8.41 8.11 1avfJ1 HIS 53 HA -0.12 0.15 0.86 -0.75 4.63 4.77 1avfJ1 HIS 53 HB2 -0.05 0.14 0.02 -0.04 3.26 3.32 1avfJ1 HIS 53 HB3 -0.04 -0.06 0.07 -0.04 3.20 3.13 1avfJ1 HIS 53 HD2 -0.40 -0.01 -0.08 -0.04 6.97 6.43 1avfJ1 HIS 53 HE1 -0.89 -0.03 -0.06 -0.04 7.75 6.72 1avfJ1 SER 54 H 0.13 0.09 0.13 -0.55 8.46 8.27 1avfJ1 SER 54 HA 0.01 0.08 0.62 -0.75 4.49 4.45 1avfJ1 SER 54 HB2 0.12 -0.13 0.19 -0.04 3.95 4.09 1avfJ1 SER 54 HB3 -0.33 0.09 0.05 -0.04 3.93 3.70 1avfJ1 ARG 55 H 0.10 0.17 0.11 -0.55 8.46 8.29 1avfJ1 ARG 55 HA 0.35 0.41 0.79 -0.75 4.34 5.14 1avfJ1 ARG 55 HB2 0.07 -0.10 -0.15 -0.04 1.90 1.68 1avfJ1 ARG 55 HB3 0.12 -0.07 -0.83 -0.04 1.80 0.97 1avfJ1 ARG 55 HG2 0.18 0.01 -0.41 -0.04 1.67 1.41 1avfJ1 ARG 55 HG3 0.13 0.14 -0.46 -0.04 1.67 1.44 1avfJ1 ARG 55 HD2 0.07 0.07 -0.10 -0.04 3.22 3.22 1avfJ1 ARG 55 HD3 0.10 -0.04 -0.27 -0.04 3.22 2.97 1avfJ1 PHE 56 H 0.42 0.64 0.26 -0.55 8.34 9.11 1avfJ1 PHE 56 HA 0.36 0.10 0.53 -0.75 4.62 4.85 1avfJ1 PHE 56 HB2 0.19 0.07 -0.06 -0.04 3.15 3.31 1avfJ1 PHE 56 HB3 0.15 -0.05 -0.01 -0.04 3.06 3.10 1avfJ1 PHE 56 HD2 0.23 0.01 -0.18 -0.04 7.28 7.29 1avfJ1 PHE 56 HE2 0.04 0.02 -0.31 -0.04 7.38 7.10 1avfJ1 PHE 56 HZ 0.32 -0.06 -0.16 -0.04 7.32 7.39 1avfJ1 ASN 57 H -0.57 0.27 0.08 -0.55 8.53 7.76 1avfJ1 ASN 57 HA -0.36 0.09 0.86 -0.75 4.76 4.60 1avfJ1 ASN 57 HB2 -0.18 0.15 -0.02 -0.04 2.88 2.79 1avfJ1 ASN 57 HB3 -0.26 0.03 0.20 -0.04 2.79 2.71 1avfJ1 ASN 57 HD21 -0.09 0.01 -0.01 -0.04 7.03 6.90 1avfJ1 ASN 57 HD22 -0.11 0.10 0.00 -0.04 7.74 7.69 1avfJ1 PRO 58 HA -0.54 0.07 0.39 -0.51 4.44 3.86 1avfJ1 PRO 58 HB2 -0.28 0.04 -0.01 -0.04 2.28 1.99 1avfJ1 PRO 58 HB3 -1.08 0.06 0.03 -0.04 2.02 0.99 1avfJ1 PRO 58 HG2 -0.10 0.04 0.02 -0.04 2.03 1.95 1avfJ1 PRO 58 HG3 -0.09 0.05 -0.03 -0.04 2.03 1.92 1avfJ1 PRO 58 HD2 -0.36 0.08 0.19 -0.04 3.68 3.55 1avfJ1 PRO 58 HD3 -0.28 0.29 0.07 -0.04 3.65 3.69 1avfJ1 SER 59 H -0.20 0.05 -0.26 -0.55 8.46 7.51 1avfJ1 SER 59 HA -0.06 0.11 0.37 -0.75 4.49 4.16 1avfJ1 SER 59 HB2 -0.08 -0.02 -0.00 -0.04 3.95 3.80 1avfJ1 SER 59 HB3 -0.04 0.05 -0.02 -0.04 3.93 3.87 1avfJ1 GLU 60 H -0.18 0.14 -0.24 -0.55 8.60 7.77 1avfJ1 GLU 60 HA -0.06 0.08 0.48 -0.75 4.29 4.03 1avfJ1 GLU 60 HB2 -0.17 0.10 0.09 -0.04 2.09 2.06 1avfJ1 GLU 60 HB3 -0.08 0.03 0.13 -0.04 1.99 2.02 1avfJ1 GLU 60 HG2 -0.07 0.01 0.03 -0.04 2.34 2.27 1avfJ1 GLU 60 HG3 -0.11 -0.12 0.01 -0.04 2.34 2.08 1avfJ1 SER 61 H -0.08 0.33 -0.56 -0.55 8.46 7.60 1avfJ1 SER 61 HA 0.04 0.54 1.09 -0.75 4.49 5.41 1avfJ1 SER 61 HB2 0.08 0.08 -0.07 -0.04 3.95 4.01 1avfJ1 SER 61 HB3 0.18 0.08 0.13 -0.04 3.93 4.29 1avfJ1 SER 62 H 0.07 0.52 0.36 -0.55 8.46 8.86 1avfJ1 SER 62 HA 0.07 0.21 0.63 -0.75 4.49 4.65 1avfJ1 SER 62 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 1avfJ1 SER 62 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 1avfJ1 THR 63 H 0.14 -0.04 -0.06 -0.55 8.28 7.77 1avfJ1 THR 63 HA 0.09 0.29 0.92 -0.75 4.39 4.93 1avfJ1 THR 63 HB 0.09 -0.06 0.11 -0.04 4.32 4.42 1avfJ1 THR 63 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 1avfJ1 TYR 64 H 0.29 0.12 -0.22 -0.55 8.29 7.93 1avfJ1 TYR 64 HA 0.24 0.13 0.57 -0.75 4.56 4.75 1avfJ1 TYR 64 HB2 0.31 -0.10 0.12 -0.04 3.06 3.35 1avfJ1 TYR 64 HB3 0.15 0.17 0.06 -0.04 2.98 3.32 1avfJ1 TYR 64 HD2 0.34 -0.01 -0.17 -0.04 7.15 7.27 1avfJ1 TYR 64 HE2 0.10 -0.05 -0.12 -0.04 6.85 6.74 1avfJ1 SER 65 H -0.98 0.36 0.44 -0.55 8.46 7.73 1avfJ1 SER 65 HA -0.10 0.12 0.67 -0.75 4.49 4.42 1avfJ1 SER 65 HB2 -0.04 0.17 -0.27 -0.04 3.95 3.77 1avfJ1 SER 65 HB3 -0.03 -0.03 -0.03 -0.04 3.93 3.79 1avfJ1 THR 66 H -0.04 0.31 0.18 -0.55 8.28 8.18 1avfJ1 THR 66 HA 0.20 0.07 0.44 -0.75 4.39 4.34 1avfJ1 THR 66 HB -0.10 0.20 0.18 -0.04 4.32 4.55 1avfJ1 THR 66 HG23 0.12 0.00 -0.14 -0.04 1.22 1.16 1avfJ1 ASN 67 H 0.21 0.26 0.20 -0.55 8.53 8.65 1avfJ1 ASN 67 HA 0.05 0.23 0.86 -0.75 4.76 5.14 1avfJ1 ASN 67 HB2 0.14 -0.03 0.11 -0.04 2.88 3.05 1avfJ1 ASN 67 HB3 0.06 0.04 0.20 -0.04 2.79 3.04 1avfJ1 ASN 67 HD21 -0.14 0.03 -0.03 -0.04 7.03 6.85 1avfJ1 ASN 67 HD22 0.05 0.01 0.01 -0.04 7.74 7.78 1avfJ1 GLY 68 H 0.10 0.07 -0.11 -0.55 8.43 7.94 1avfJ1 GLY 68 HA2 0.09 0.02 0.24 -0.51 4.01 3.86 1avfJ1 GLY 68 HA3 0.10 0.12 0.37 -0.51 4.01 4.09 1avfJ1 GLN 69 H 0.19 -0.01 -0.33 -0.55 8.47 7.77 1avfJ1 GLN 69 HA 0.15 0.03 0.38 -0.75 4.36 4.17 1avfJ1 GLN 69 HB2 0.18 0.01 0.09 -0.04 2.15 2.39 1avfJ1 GLN 69 HB3 0.31 -0.07 0.15 -0.04 2.02 2.36 1avfJ1 GLN 69 HG2 0.30 0.26 -0.13 -0.04 2.40 2.79 1avfJ1 GLN 69 HG3 0.16 -0.03 0.07 -0.04 2.39 2.54 1avfJ1 GLN 69 HE21 0.05 0.05 0.01 -0.04 6.97 7.03 1avfJ1 GLN 69 HE22 0.13 -0.04 0.03 -0.04 7.69 7.77 1avfJ1 THR 70 H 0.08 0.07 0.27 -0.55 8.28 8.14 1avfJ1 THR 70 HA -0.18 0.25 0.80 -0.75 4.39 4.51 1avfJ1 THR 70 HB -0.21 -0.00 0.12 -0.04 4.32 4.19 1avfJ1 THR 70 HG23 -0.09 0.01 0.12 -0.04 1.22 1.23 1avfJ1 PHE 71 H -0.24 0.52 0.13 -0.55 8.34 8.20 1avfJ1 PHE 71 HA -0.30 0.15 0.79 -0.75 4.62 4.51 1avfJ1 PHE 71 HB2 -1.70 0.08 -0.16 -0.04 3.15 1.33 1avfJ1 PHE 71 HB3 -1.08 -0.04 -0.49 -0.04 3.06 1.41 1avfJ1 PHE 71 HD2 -0.36 -0.02 -0.33 -0.04 7.28 6.53 1avfJ1 PHE 71 HE2 -0.21 0.04 -0.61 -0.04 7.38 6.56 1avfJ1 PHE 71 HZ -0.34 0.05 -0.35 -0.04 7.32 6.63 1avfJ1 SER 72 H -0.19 0.30 0.14 -0.55 8.46 8.17 1avfJ1 SER 72 HA -0.65 0.38 0.89 -0.75 4.49 4.35 1avfJ1 SER 72 HB2 -0.22 -0.03 0.08 -0.04 3.95 3.73 1avfJ1 SER 72 HB3 -0.27 0.02 0.04 -0.04 3.93 3.68 1avfJ1 LEU 73 H -0.39 0.33 0.28 -0.55 8.37 8.04 1avfJ1 LEU 73 HA -0.07 0.15 0.91 -0.75 4.35 4.59 1avfJ1 LEU 73 HB2 -0.27 -0.09 0.11 -0.04 1.64 1.35 1avfJ1 LEU 73 HB3 -0.08 0.12 -0.04 -0.04 1.64 1.60 1avfJ1 LEU 73 HG -0.31 -0.04 -0.25 -0.04 1.64 1.00 1avfJ1 LEU 73 HD13 -0.25 0.00 -0.12 -0.04 0.93 0.52 1avfJ1 LEU 73 HD23 0.13 0.03 -0.06 -0.04 0.89 0.96 1avfJ1 GLN 74 H -0.17 -0.09 0.26 -0.55 8.47 7.92 1avfJ1 GLN 74 HA -0.07 0.01 0.41 -0.75 4.36 3.95 1avfJ1 TYR 75 H 0.12 0.06 0.20 -0.55 8.29 8.12 1avfJ1 TYR 75 HA -0.03 -0.12 0.44 -0.75 4.56 4.09 1avfJ1 TYR 75 HB2 -0.01 -0.02 0.15 -0.04 3.06 3.13 1avfJ1 TYR 75 HB3 -0.02 0.06 0.16 -0.04 2.98 3.15 1avfJ1 TYR 75 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 1avfJ1 TYR 75 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1avfJ1 GLY 76 H -0.30 0.05 0.17 -0.55 8.43 7.80 1avfJ1 GLY 76 HA2 -0.44 -0.00 0.30 -0.51 4.01 3.35 1avfJ1 GLY 76 HA3 -0.22 0.23 0.82 -0.51 4.01 4.34 1avfJ1 SER 77 H -0.10 -0.01 0.01 -0.55 8.46 7.82 1avfJ1 SER 77 HA -0.05 0.01 0.17 -0.75 4.49 3.86 1avfJ1 SER 77 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.89 1avfJ1 SER 77 HB3 -0.07 -0.05 -0.15 -0.04 3.93 3.62 1avfJ1 GLY 78 H -0.06 0.28 -0.20 -0.55 8.43 7.91 1avfJ1 GLY 78 HA2 -0.07 0.44 0.81 -0.51 4.01 4.67 1avfJ1 GLY 78 HA3 -0.07 -0.07 0.15 -0.51 4.01 3.51 1avfJ1 SER 79 H -0.14 0.70 0.24 -0.55 8.46 8.71 1avfJ1 SER 79 HA -0.16 0.01 1.04 -0.75 4.49 4.63 1avfJ1 SER 79 HB2 -0.14 -0.03 0.01 -0.04 3.95 3.74 1avfJ1 SER 79 HB3 -0.11 -0.04 -0.01 -0.04 3.93 3.73 1avfJ1 LEU 80 H -0.31 0.02 0.19 -0.55 8.37 7.72 1avfJ1 LEU 80 HA -0.40 0.27 0.80 -0.75 4.35 4.27 1avfJ1 LEU 80 HB2 -0.54 0.01 -0.18 -0.04 1.64 0.88 1avfJ1 LEU 80 HB3 -0.67 -0.10 -0.10 -0.04 1.64 0.73 1avfJ1 LEU 80 HG -0.64 -0.04 -0.16 -0.04 1.64 0.76 1avfJ1 LEU 80 HD13 -0.63 0.02 -0.12 -0.04 0.93 0.15 1avfJ1 LEU 80 HD23 -1.99 -0.00 -0.16 -0.04 0.89 -1.31 1avfJ1 THR 81 H -0.41 0.26 0.20 -0.55 8.28 7.79 1avfJ1 THR 81 HA -0.79 0.43 0.96 -0.75 4.39 4.24 1avfJ1 THR 81 HB -0.31 0.03 0.01 -0.04 4.32 4.01 1avfJ1 THR 81 HG23 -0.30 0.02 0.03 -0.04 1.22 0.92 1avfJ1 GLY 82 H -0.48 0.51 0.35 -0.55 8.43 8.27 1avfJ1 GLY 82 HA2 -0.31 -0.02 0.54 -0.51 4.01 3.70 1avfJ1 GLY 82 HA3 0.13 0.45 0.80 -0.51 4.01 4.87 1avfJ1 PHE 83 H 0.23 0.55 0.39 -0.55 8.34 8.95 1avfJ1 PHE 83 HA -0.04 0.25 1.05 -0.75 4.62 5.12 1avfJ1 PHE 83 HB2 0.01 -0.06 -0.15 -0.04 3.15 2.92 1avfJ1 PHE 83 HB3 0.02 0.04 -0.11 -0.04 3.06 2.97 1avfJ1 PHE 83 HD2 0.07 0.12 -0.13 -0.04 7.28 7.30 1avfJ1 PHE 83 HE2 0.03 0.00 -0.04 -0.04 7.38 7.33 1avfJ1 PHE 83 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.21 1avfJ1 PHE 84 H 0.12 0.65 0.20 -0.55 8.34 8.75 1avfJ1 PHE 84 HA -0.41 0.24 0.87 -0.75 4.62 4.56 1avfJ1 PHE 84 HB2 -0.05 -0.04 0.17 -0.04 3.15 3.19 1avfJ1 PHE 84 HB3 -0.30 0.01 0.05 -0.04 3.06 2.79 1avfJ1 PHE 84 HD2 -0.18 0.08 -0.18 -0.04 7.28 6.96 1avfJ1 PHE 84 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 1avfJ1 PHE 84 HZ 0.09 0.00 -0.16 -0.04 7.32 7.22 1avfJ1 GLY 85 H -0.68 0.53 0.34 -0.55 8.43 8.08 1avfJ1 GLY 85 HA2 -0.24 0.12 1.04 -0.51 4.01 4.42 1avfJ1 GLY 85 HA3 -0.39 0.00 0.37 -0.51 4.01 3.48 1avfJ1 TYR 86 H -0.31 0.62 0.28 -0.55 8.29 8.33 1avfJ1 TYR 86 HA 0.11 0.34 0.59 -0.75 4.56 4.85 1avfJ1 TYR 86 HB2 -0.12 -0.07 -0.09 -0.04 3.06 2.74 1avfJ1 TYR 86 HB3 -0.02 -0.00 -0.23 -0.04 2.98 2.68 1avfJ1 TYR 86 HD2 -0.08 0.08 -0.34 -0.04 7.15 6.77 1avfJ1 TYR 86 HE2 -0.05 -0.08 -0.05 -0.04 6.85 6.63 1avfJ1 ASP 87 H 0.22 0.58 0.14 -0.55 8.40 8.80 1avfJ1 ASP 87 HA 0.15 0.23 0.44 -0.75 4.63 4.70 1avfJ1 ASP 87 HB2 0.44 0.04 -0.54 -0.04 2.71 2.61 1avfJ1 ASP 87 HB3 -0.04 0.04 -0.16 -0.04 2.70 2.51 1avfJ1 THR 88 H 0.08 0.08 0.08 -0.55 8.28 7.97 1avfJ1 THR 88 HA 0.01 0.37 0.85 -0.75 4.39 4.87 1avfJ1 THR 88 HB 0.04 -0.03 -0.04 -0.04 4.32 4.25 1avfJ1 THR 88 HG23 0.01 0.02 -0.38 -0.04 1.22 0.82 1avfJ1 LEU 89 H -0.04 0.54 0.35 -0.55 8.37 8.67 1avfJ1 LEU 89 HA -0.12 0.29 0.92 -0.75 4.35 4.69 1avfJ1 LEU 89 HB2 -0.15 0.01 0.04 -0.04 1.64 1.50 1avfJ1 LEU 89 HB3 -0.08 -0.02 0.19 -0.04 1.64 1.69 1avfJ1 LEU 89 HG -0.09 -0.02 -0.45 -0.04 1.64 1.04 1avfJ1 LEU 89 HD13 -0.11 0.03 -0.05 -0.04 0.93 0.76 1avfJ1 LEU 89 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.65 1avfJ1 THR 90 H -0.03 0.77 0.33 -0.55 8.28 8.79 1avfJ1 THR 90 HA -0.03 0.42 1.15 -0.75 4.39 5.18 1avfJ1 THR 90 HB 0.01 -0.12 0.05 -0.04 4.32 4.21 1avfJ1 THR 90 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.95 1avfJ1 VAL 91 H -0.04 0.84 0.14 -0.55 8.24 8.63 1avfJ1 VAL 91 HA 0.01 0.13 0.86 -0.75 4.13 4.37 1avfJ1 VAL 91 HB -0.17 -0.01 0.13 -0.04 2.12 2.03 1avfJ1 VAL 91 HG13 -0.23 -0.00 -0.04 -0.04 0.97 0.65 1avfJ1 VAL 91 HG23 -0.18 -0.00 -0.20 -0.04 0.95 0.53 1avfJ1 GLN 92 H 0.04 0.18 0.06 -0.55 8.47 8.21 1avfJ1 GLN 92 HA 0.03 0.06 0.33 -0.75 4.36 4.03 1avfJ1 GLN 92 HB2 0.04 0.12 0.09 -0.04 2.15 2.36 1avfJ1 GLN 92 HB3 0.04 -0.02 0.24 -0.04 2.02 2.24 1avfJ1 GLN 92 HG2 0.08 -0.03 -0.01 -0.04 2.40 2.39 1avfJ1 GLN 92 HG3 0.08 0.03 0.02 -0.04 2.39 2.48 1avfJ1 GLN 92 HE21 0.06 0.01 0.06 -0.04 6.97 7.06 1avfJ1 GLN 92 HE22 0.08 0.03 0.09 -0.04 7.69 7.84 1avfJ1 SER 93 H 0.03 0.12 0.21 -0.55 8.46 8.27 1avfJ1 SER 93 HA 0.01 0.11 0.43 -0.75 4.49 4.29 1avfJ1 SER 93 HB2 0.02 0.01 0.18 -0.04 3.95 4.11 1avfJ1 SER 93 HB3 0.02 -0.04 0.11 -0.04 3.93 3.98 1avfJ1 ILE 94 H -0.00 0.56 -0.47 -0.55 8.25 7.79 1avfJ1 ILE 94 HA -0.01 0.16 0.88 -0.75 4.18 4.46 1avfJ1 ILE 94 HB -0.06 0.09 0.15 -0.04 1.89 2.03 1avfJ1 ILE 94 HG12 0.00 0.09 -0.05 -0.04 1.49 1.49 1avfJ1 ILE 94 HG13 0.01 -0.10 -0.11 -0.04 1.21 0.96 1avfJ1 ILE 94 HG23 -0.05 -0.02 -0.26 -0.04 0.93 0.56 1avfJ1 ILE 94 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 1avfJ1 GLN 95 H -0.01 0.27 0.15 -0.55 8.47 8.33 1avfJ1 GLN 95 HA -0.02 0.36 0.98 -0.75 4.36 4.92 1avfJ1 GLN 95 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 1avfJ1 GLN 95 HB3 0.00 -0.04 -0.09 -0.04 2.02 1.85 1avfJ1 GLN 95 HG2 -0.00 0.05 -0.27 -0.04 2.40 2.14 1avfJ1 GLN 95 HG3 0.00 -0.00 -0.45 -0.04 2.39 1.90 1avfJ1 GLN 95 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 1avfJ1 GLN 95 HE22 0.01 0.01 -0.15 -0.04 7.69 7.52 1avfJ1 VAL 96 H -0.02 0.60 0.22 -0.55 8.24 8.48 1avfJ1 VAL 96 HA -0.01 0.28 0.92 -0.75 4.13 4.57 1avfJ1 VAL 96 HB -0.03 -0.11 0.14 -0.04 2.12 2.08 1avfJ1 VAL 96 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 1avfJ1 VAL 96 HG23 -0.04 0.01 -0.31 -0.04 0.95 0.57 1avfJ1 PRO 97 HA 0.03 -0.05 0.54 -0.51 4.44 4.44 1avfJ1 PRO 97 HB2 0.02 0.05 -0.07 -0.04 2.28 2.24 1avfJ1 PRO 97 HB3 0.02 0.00 0.01 -0.04 2.02 2.02 1avfJ1 PRO 97 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1avfJ1 PRO 97 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1avfJ1 PRO 97 HD2 0.00 0.17 0.19 -0.04 3.68 4.01 1avfJ1 PRO 97 HD3 0.01 0.15 -0.14 -0.04 3.65 3.63 1avfJ1 ASN 98 H 0.06 0.04 -0.17 -0.55 8.53 7.92 1avfJ1 ASN 98 HA 0.13 -0.03 0.11 -0.75 4.76 4.21 1avfJ1 ASN 98 HB2 0.03 0.26 -0.07 -0.04 2.88 3.06 1avfJ1 ASN 98 HB3 0.02 -0.05 0.12 -0.04 2.79 2.83 1avfJ1 ASN 98 HD21 -0.00 0.00 -0.13 -0.04 7.03 6.86 1avfJ1 ASN 98 HD22 0.00 0.10 -0.28 -0.04 7.74 7.52 1avfJ1 GLN 99 H 0.07 0.58 -0.02 -0.55 8.47 8.55 1avfJ1 GLN 99 HA 0.07 0.05 0.53 -0.75 4.36 4.26 1avfJ1 GLN 99 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 1avfJ1 GLN 99 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1avfJ1 GLN 99 HG2 -0.05 -0.10 -0.06 -0.04 2.40 2.15 1avfJ1 GLN 99 HG3 -0.00 0.12 -0.32 -0.04 2.39 2.15 1avfJ1 GLN 99 HE21 -0.00 -0.08 -0.39 -0.04 6.97 6.45 1avfJ1 GLN 99 HE22 0.01 0.59 -0.05 -0.04 7.69 8.20 1avfJ1 GLU 100 H 0.08 0.10 0.20 -0.55 8.60 8.42 1avfJ1 GLU 100 HA -0.48 0.26 0.61 -0.75 4.29 3.92 1avfJ1 GLU 100 HB2 0.01 0.00 0.16 -0.04 2.09 2.23 1avfJ1 GLU 100 HB3 -0.12 -0.02 0.16 -0.04 1.99 1.97 1avfJ1 GLU 100 HG2 -0.40 0.01 -0.06 -0.04 2.34 1.84 1avfJ1 GLU 100 HG3 -0.91 0.05 0.02 -0.04 2.34 1.46 1avfJ1 PHE 101 H -0.38 0.56 0.39 -0.55 8.34 8.36 1avfJ1 PHE 101 HA -0.09 0.13 0.62 -0.75 4.62 4.52 1avfJ1 PHE 101 HB2 -0.17 -0.01 -0.05 -0.04 3.15 2.88 1avfJ1 PHE 101 HB3 -0.16 0.07 -0.24 -0.04 3.06 2.69 1avfJ1 PHE 101 HD2 -0.23 0.23 -0.23 -0.04 7.28 7.01 1avfJ1 PHE 101 HE2 -0.36 -0.06 -0.39 -0.04 7.38 6.53 1avfJ1 PHE 101 HZ -0.55 -0.03 -0.23 -0.04 7.32 6.47 1avfJ1 GLY 102 H 0.01 0.82 0.48 -0.55 8.43 9.19 1avfJ1 GLY 102 HA2 -1.02 0.15 0.79 -0.51 4.01 3.42 1avfJ1 GLY 102 HA3 -1.04 -0.04 0.30 -0.51 4.01 2.72 1avfJ1 LEU 103 H -0.53 0.65 0.29 -0.55 8.37 8.23 1avfJ1 LEU 103 HA 0.12 0.24 0.79 -0.75 4.35 4.75 1avfJ1 LEU 103 HB2 -0.18 0.08 0.07 -0.04 1.64 1.56 1avfJ1 LEU 103 HB3 0.21 -0.15 0.22 -0.04 1.64 1.88 1avfJ1 LEU 103 HG 0.26 -0.06 -0.05 -0.04 1.64 1.75 1avfJ1 LEU 103 HD13 0.35 0.03 -0.15 -0.04 0.93 1.12 1avfJ1 LEU 103 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.93 1avfJ1 SER 104 H 0.28 0.56 0.26 -0.55 8.46 9.01 1avfJ1 SER 104 HA 0.21 0.20 0.97 -0.75 4.49 5.12 1avfJ1 SER 104 HB2 -0.17 -0.08 0.11 -0.04 3.95 3.77 1avfJ1 SER 104 HB3 0.09 -0.07 -0.12 -0.04 3.93 3.79 1avfJ1 GLU 105 H -0.01 0.71 0.52 -0.55 8.60 9.27 1avfJ1 GLU 105 HA 0.15 0.03 0.42 -0.75 4.29 4.14 1avfJ1 GLU 105 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 1avfJ1 GLU 105 HB3 0.10 0.06 0.06 -0.04 1.99 2.17 1avfJ1 GLU 105 HG2 0.36 -0.06 -0.10 -0.04 2.34 2.49 1avfJ1 GLU 105 HG3 0.14 -0.01 0.08 -0.04 2.34 2.51 1avfJ1 ASN 106 H -0.07 0.14 -0.04 -0.55 8.53 8.02 1avfJ1 ASN 106 HA -0.01 0.12 0.90 -0.75 4.76 5.01 1avfJ1 ASN 106 HB2 -0.10 0.16 0.06 -0.04 2.88 2.97 1avfJ1 ASN 106 HB3 -0.06 0.01 -0.01 -0.04 2.79 2.69 1avfJ1 ASN 106 HD21 -0.17 -0.05 -0.02 -0.04 7.03 6.74 1avfJ1 ASN 106 HD22 -0.09 0.05 -0.16 -0.04 7.74 7.50 1avfJ1 GLU 107 H -0.02 0.03 0.09 -0.55 8.60 8.15 1avfJ1 GLU 107 HA -0.20 0.20 0.52 -0.75 4.29 4.06 1avfJ1 GLU 107 HB2 0.19 0.12 0.04 -0.04 2.09 2.39 1avfJ1 GLU 107 HB3 0.16 -0.04 -0.07 -0.04 1.99 2.00 1avfJ1 GLU 107 HG2 -0.07 -0.04 -0.29 -0.04 2.34 1.90 1avfJ1 GLU 107 HG3 0.04 0.14 -0.15 -0.04 2.34 2.32 1avfJ1 PRO 108 HA -0.34 0.15 0.29 -0.51 4.44 4.03 1avfJ1 PRO 108 HB2 -0.11 -0.03 -0.03 -0.04 2.28 2.07 1avfJ1 PRO 108 HB3 -0.44 -0.01 0.00 -0.04 2.02 1.52 1avfJ1 PRO 108 HG2 -0.35 -0.01 0.03 -0.04 2.03 1.66 1avfJ1 PRO 108 HG3 -0.43 0.09 -0.00 -0.04 2.03 1.65 1avfJ1 PRO 108 HD2 -1.64 0.13 0.22 -0.04 3.68 2.35 1avfJ1 PRO 108 HD3 -0.86 0.17 0.15 -0.04 3.65 3.07 1avfJ1 GLY 109 H -0.13 0.19 -0.26 -0.55 8.43 7.69 1avfJ1 GLY 109 HA2 -0.13 0.08 0.36 -0.51 4.01 3.80 1avfJ1 GLY 109 HA3 -0.09 0.18 0.11 -0.51 4.01 3.70 1avfJ1 THR 110 H -0.28 0.47 0.26 -0.55 8.28 8.18 1avfJ1 THR 110 HA -0.08 0.04 0.41 -0.75 4.39 4.00 1avfJ1 THR 110 HB -0.55 0.05 0.23 -0.04 4.32 4.01 1avfJ1 THR 110 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1avfJ1 ASN 111 H -0.02 0.16 -0.14 -0.55 8.53 7.99 1avfJ1 ASN 111 HA 0.21 0.09 0.32 -0.75 4.76 4.62 1avfJ1 ASN 111 HB2 0.21 0.03 0.00 -0.04 2.88 3.08 1avfJ1 ASN 111 HB3 0.35 0.06 0.09 -0.04 2.79 3.25 1avfJ1 ASN 111 HD21 0.35 -0.00 0.00 -0.04 7.03 7.34 1avfJ1 ASN 111 HD22 0.25 0.03 0.01 -0.04 7.74 7.99 1avfJ1 PHE 112 H 0.17 0.49 -0.61 -0.55 8.34 7.84 1avfJ1 PHE 112 HA -0.03 0.02 0.28 -0.75 4.62 4.13 1avfJ1 PHE 112 HB2 -0.04 -0.12 0.13 -0.04 3.15 3.08 1avfJ1 PHE 112 HB3 -0.07 0.03 0.07 -0.04 3.06 3.05 1avfJ1 PHE 112 HD2 -0.20 -0.09 -0.01 -0.04 7.28 6.94 1avfJ1 PHE 112 HE2 -0.49 -0.03 -0.05 -0.04 7.38 6.77 1avfJ1 PHE 112 HZ -0.29 0.32 0.16 -0.04 7.32 7.47 1avfJ1 VAL 113 H -0.07 0.22 -0.29 -0.55 8.24 7.54 1avfJ1 VAL 113 HA -0.15 0.22 0.40 -0.75 4.13 3.84 1avfJ1 VAL 113 HB -0.19 -0.12 0.13 -0.04 2.12 1.89 1avfJ1 VAL 113 HG13 -1.00 -0.00 -0.10 -0.04 0.97 -0.18 1avfJ1 VAL 113 HG23 -0.23 0.02 0.01 -0.04 0.95 0.70 1avfJ1 TYR 114 H -0.07 0.54 -0.31 -0.55 8.29 7.89 1avfJ1 TYR 114 HA -0.02 0.15 0.79 -0.75 4.56 4.73 1avfJ1 TYR 114 HB2 0.07 0.05 0.02 -0.04 3.06 3.16 1avfJ1 TYR 114 HB3 0.04 -0.03 0.11 -0.04 2.98 3.06 1avfJ1 TYR 114 HD2 0.05 0.04 0.01 -0.04 7.15 7.20 1avfJ1 TYR 114 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.76 1avfJ1 ALA 115 H -0.01 0.31 -0.19 -0.55 8.40 7.95 1avfJ1 ALA 115 HA 0.08 -0.00 0.57 -0.75 4.34 4.24 1avfJ1 ALA 115 HB3 -0.41 0.00 0.09 -0.04 1.41 1.05 1avfJ1 GLN 116 H 0.09 0.05 0.17 -0.55 8.47 8.23 1avfJ1 GLN 116 HA -0.08 0.22 0.73 -0.75 4.36 4.48 1avfJ1 GLN 116 HB2 0.35 -0.02 0.04 -0.04 2.15 2.48 1avfJ1 GLN 116 HB3 0.16 -0.04 0.07 -0.04 2.02 2.17 1avfJ1 GLN 116 HG2 0.12 0.07 -0.03 -0.04 2.40 2.51 1avfJ1 GLN 116 HG3 0.11 -0.04 0.01 -0.04 2.39 2.44 1avfJ1 GLN 116 HE21 -0.03 -0.02 -0.10 -0.04 6.97 6.77 1avfJ1 GLN 116 HE22 0.04 0.13 -0.18 -0.04 7.69 7.64 1avfJ1 PHE 117 H -0.37 -0.03 -0.02 -0.55 8.34 7.36 1avfJ1 PHE 117 HA -0.35 0.09 0.63 -0.75 4.62 4.25 1avfJ1 PHE 117 HB2 -0.65 -0.01 -0.13 -0.04 3.15 2.31 1avfJ1 PHE 117 HB3 -2.22 -0.02 -0.17 -0.04 3.06 0.61 1avfJ1 PHE 117 HD2 -0.38 0.03 -0.21 -0.04 7.28 6.68 1avfJ1 PHE 117 HE2 0.13 0.03 -0.16 -0.04 7.38 7.34 1avfJ1 PHE 117 HZ 0.28 -0.01 -0.14 -0.04 7.32 7.41 1avfJ1 ASP 118 H 0.03 0.68 0.36 -0.55 8.40 8.92 1avfJ1 ASP 118 HA 0.04 0.25 0.98 -0.75 4.63 5.15 1avfJ1 ASP 118 HB2 0.19 -0.06 0.23 -0.04 2.71 3.03 1avfJ1 ASP 118 HB3 0.25 0.17 0.21 -0.04 2.70 3.29 1avfJ1 GLY 119 H -0.08 0.33 0.38 -0.55 8.43 8.51 1avfJ1 GLY 119 HA2 -1.25 0.17 0.88 -0.51 4.01 3.30 1avfJ1 GLY 119 HA3 -0.71 0.10 0.44 -0.51 4.01 3.33 1avfJ1 ILE 120 H -1.33 0.64 0.34 -0.55 8.25 7.35 1avfJ1 ILE 120 HA -0.53 0.11 1.14 -0.75 4.18 4.14 1avfJ1 ILE 120 HB -0.66 -0.03 0.04 -0.04 1.89 1.21 1avfJ1 ILE 120 HG12 -0.41 -0.06 -0.11 -0.04 1.49 0.87 1avfJ1 ILE 120 HG13 -0.68 0.03 0.01 -0.04 1.21 0.54 1avfJ1 ILE 120 HG23 -0.07 0.01 -0.26 -0.04 0.93 0.57 1avfJ1 ILE 120 HD13 -0.33 0.01 -0.47 -0.04 0.88 0.05 1avfJ1 MET 121 H -0.35 0.56 0.19 -0.55 8.47 8.32 1avfJ1 MET 121 HA -0.15 0.13 0.97 -0.75 4.52 4.71 1avfJ1 MET 121 HB2 -0.27 0.03 -0.04 -0.04 2.15 1.82 1avfJ1 MET 121 HB3 -0.25 -0.04 0.11 -0.04 2.03 1.81 1avfJ1 MET 121 HG2 0.03 0.04 -0.36 -0.04 2.63 2.30 1avfJ1 MET 121 HG3 -0.06 -0.01 -0.02 -0.04 2.56 2.43 1avfJ1 MET 121 HE3 -0.07 0.01 -0.10 -0.04 2.10 1.90 1avfJ1 GLY 122 H 0.00 0.62 -0.17 -0.55 8.43 8.34 1avfJ1 GLY 122 HA2 0.06 0.07 0.53 -0.51 4.01 4.17 1avfJ1 GLY 122 HA3 0.08 -0.18 -0.26 -0.51 4.01 3.14 1avfJ1 LEU 123 H 0.07 0.57 0.14 -0.55 8.37 8.61 1avfJ1 LEU 123 HA -0.02 0.12 0.88 -0.75 4.35 4.58 1avfJ1 LEU 123 HB2 -0.17 -0.08 -0.19 -0.04 1.64 1.15 1avfJ1 LEU 123 HB3 -0.94 -0.02 0.08 -0.04 1.64 0.73 1avfJ1 LEU 123 HG -0.04 0.11 -0.33 -0.04 1.64 1.33 1avfJ1 LEU 123 HD13 -0.61 -0.01 -0.16 -0.04 0.93 0.11 1avfJ1 LEU 123 HD23 -0.17 0.01 -0.15 -0.04 0.89 0.54 1avfJ1 ALA 124 H 0.15 0.67 0.07 -0.55 8.40 8.75 1avfJ1 ALA 124 HA 0.32 0.09 0.64 -0.75 4.34 4.63 1avfJ1 ALA 124 HB3 0.10 0.04 -0.12 -0.04 1.41 1.38 1avfJ1 TYR 125 H 0.01 0.40 0.08 -0.55 8.29 8.22 1avfJ1 TYR 125 HA -0.11 0.11 0.37 -0.75 4.56 4.18 1avfJ1 TYR 125 HB2 -0.23 0.25 0.02 -0.04 3.06 3.06 1avfJ1 TYR 125 HB3 -0.15 -0.12 -0.16 -0.04 2.98 2.51 1avfJ1 TYR 125 HD2 -0.45 0.03 -0.16 -0.04 7.15 6.52 1avfJ1 TYR 125 HE2 -0.79 0.02 -0.03 -0.04 6.85 6.01 1avfJ1 PRO 126 HA 0.01 0.10 0.29 -0.51 4.44 4.33 1avfJ1 PRO 126 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 1avfJ1 PRO 126 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 1avfJ1 PRO 126 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 1avfJ1 PRO 126 HG3 0.01 -0.01 0.10 -0.04 2.03 2.09 1avfJ1 PRO 126 HD2 0.13 0.11 0.15 -0.04 3.68 4.03 1avfJ1 PRO 126 HD3 -0.08 0.16 0.19 -0.04 3.65 3.88 1avfJ1 ALA 127 H 0.04 0.13 -0.25 -0.55 8.40 7.78 1avfJ1 ALA 127 HA -0.02 0.06 0.23 -0.75 4.34 3.86 1avfJ1 ALA 127 HB3 -0.04 0.01 0.06 -0.04 1.41 1.41 1avfJ1 LEU 128 H -0.02 0.55 -0.71 -0.55 8.37 7.64 1avfJ1 LEU 128 HA -0.09 0.10 0.54 -0.75 4.35 4.15 1avfJ1 LEU 128 HB2 -0.14 -0.01 -0.11 -0.04 1.64 1.34 1avfJ1 LEU 128 HB3 -0.08 0.04 -0.22 -0.04 1.64 1.34 1avfJ1 LEU 128 HG -0.61 -0.04 -0.25 -0.04 1.64 0.69 1avfJ1 LEU 128 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1avfJ1 LEU 128 HD23 -0.23 -0.00 -0.02 -0.04 0.89 0.60 1avfJ1 SER 129 H -0.01 0.76 -0.11 -0.55 8.46 8.56 1avfJ1 SER 129 HA 0.03 -0.16 0.44 -0.75 4.49 4.05 1avfJ1 SER 129 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.88 1avfJ1 SER 129 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 1avfJ1 VAL 130 H 0.08 0.04 0.16 -0.55 8.24 7.97 1avfJ1 VAL 130 HA 0.03 0.08 0.42 -0.75 4.13 3.90 1avfJ1 VAL 130 HB 0.22 -0.06 0.10 -0.04 2.12 2.33 1avfJ1 VAL 130 HG13 0.10 0.07 0.05 -0.04 0.97 1.14 1avfJ1 VAL 130 HG23 0.07 0.01 0.12 -0.04 0.95 1.11 1avfJ1 ASP 131 H 0.04 0.15 0.18 -0.55 8.40 8.22 1avfJ1 ASP 131 HA 0.03 0.02 0.29 -0.75 4.63 4.22 1avfJ1 ASP 131 HB2 0.25 0.08 -0.18 -0.04 2.71 2.82 1avfJ1 ASP 131 HB3 0.09 0.02 0.16 -0.04 2.70 2.92 1avfJ1 GLU 132 H -0.02 0.42 -0.62 -0.55 8.60 7.84 1avfJ1 GLU 132 HA -0.04 0.11 0.14 -0.75 4.29 3.75 1avfJ1 GLU 132 HB2 -0.05 0.14 -0.17 -0.04 2.09 1.98 1avfJ1 GLU 132 HB3 -0.04 -0.06 0.17 -0.04 1.99 2.01 1avfJ1 GLU 132 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.20 1avfJ1 GLU 132 HG3 -0.02 0.09 -0.05 -0.04 2.34 2.31 1avfJ1 ALA 133 H -0.13 0.36 -0.38 -0.55 8.40 7.71 1avfJ1 ALA 133 HA -0.35 0.01 0.35 -0.75 4.34 3.60 1avfJ1 ALA 133 HB3 -0.40 -0.02 -0.04 -0.04 1.41 0.92 1avfJ1 THR 134 H -0.11 0.06 0.16 -0.55 8.28 7.84 1avfJ1 THR 134 HA -0.03 0.02 0.46 -0.75 4.39 4.09 1avfJ1 THR 134 HB -0.01 -0.05 0.11 -0.04 4.32 4.32 1avfJ1 THR 134 HG23 0.00 0.04 -0.02 -0.04 1.22 1.21 1avfJ1 THR 135 H -0.01 0.03 0.19 -0.55 8.28 7.95 1avfJ1 THR 135 HA 0.00 0.29 0.74 -0.75 4.39 4.67 1avfJ1 THR 135 HB 0.02 0.06 0.11 -0.04 4.32 4.47 1avfJ1 THR 135 HG23 0.01 0.11 -0.02 -0.04 1.22 1.29 1avfJ1 ALA 136 H -0.01 0.29 0.14 -0.55 8.40 8.28 1avfJ1 ALA 136 HA -0.04 0.11 0.28 -0.75 4.34 3.94 1avfJ1 ALA 136 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1avfJ1 MET 137 H 0.01 0.21 -0.12 -0.55 8.47 8.02 1avfJ1 MET 137 HA 0.03 0.06 0.34 -0.75 4.52 4.19 1avfJ1 MET 137 HB2 0.08 0.05 0.01 -0.04 2.15 2.25 1avfJ1 MET 137 HB3 0.13 0.01 -0.11 -0.04 2.03 2.02 1avfJ1 MET 137 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 1avfJ1 MET 137 HG3 0.19 0.10 -0.04 -0.04 2.56 2.77 1avfJ1 MET 137 HE3 0.28 0.01 -0.14 -0.04 2.10 2.21 1avfJ1 GLN 138 H 0.02 0.09 -0.31 -0.55 8.47 7.72 1avfJ1 GLN 138 HA 0.03 0.04 0.43 -0.75 4.36 4.11 1avfJ1 GLN 138 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 1avfJ1 GLN 138 HB3 0.01 0.05 -0.06 -0.04 2.02 1.99 1avfJ1 GLN 138 HG2 0.01 0.04 0.06 -0.04 2.40 2.47 1avfJ1 GLN 138 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 1avfJ1 GLN 138 HE21 -0.00 0.06 0.01 -0.04 6.97 6.99 1avfJ1 GLN 138 HE22 0.01 0.01 0.02 -0.04 7.69 7.70 1avfJ1 GLY 139 H -0.00 0.54 -0.23 -0.55 8.43 8.20 1avfJ1 GLY 139 HA2 0.01 0.04 0.37 -0.51 4.01 3.91 1avfJ1 GLY 139 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 1avfJ1 MET 140 H -0.02 0.54 -0.05 -0.55 8.47 8.40 1avfJ1 MET 140 HA -0.02 0.05 0.24 -0.75 4.52 4.03 1avfJ1 MET 140 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 1avfJ1 MET 140 HB3 -0.01 -0.05 -0.04 -0.04 2.03 1.89 1avfJ1 MET 140 HG2 -0.10 -0.00 -0.10 -0.04 2.63 2.40 1avfJ1 MET 140 HG3 -0.11 0.16 -0.01 -0.04 2.56 2.56 1avfJ1 MET 140 HE3 -0.54 -0.02 -0.18 -0.04 2.10 1.32 1avfJ1 VAL 141 H 0.03 0.68 -0.12 -0.55 8.24 8.28 1avfJ1 VAL 141 HA 0.04 -0.04 0.36 -0.75 4.13 3.74 1avfJ1 VAL 141 HB 0.04 0.08 0.16 -0.04 2.12 2.35 1avfJ1 VAL 141 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 1avfJ1 VAL 141 HG23 0.08 -0.01 0.00 -0.04 0.95 0.98 1avfJ1 GLN 142 H 0.02 0.65 -0.09 -0.55 8.47 8.50 1avfJ1 GLN 142 HA 0.01 0.05 0.53 -0.75 4.36 4.19 1avfJ1 GLN 142 HB2 0.01 0.10 0.13 -0.04 2.15 2.34 1avfJ1 GLN 142 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 1avfJ1 GLN 142 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 1avfJ1 GLN 142 HG3 0.02 0.13 0.14 -0.04 2.39 2.63 1avfJ1 GLN 142 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 1avfJ1 GLN 142 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1avfJ1 GLU 143 H 0.01 0.41 -0.24 -0.55 8.60 8.23 1avfJ1 GLU 143 HA 0.01 0.06 0.60 -0.75 4.29 4.20 1avfJ1 GLU 143 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1avfJ1 GLU 143 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1avfJ1 GLU 143 HG2 0.00 0.10 0.04 -0.04 2.34 2.45 1avfJ1 GLU 143 HG3 -0.00 -0.05 0.12 -0.04 2.34 2.36 1avfJ1 GLY 144 H 0.02 0.32 -0.49 -0.55 8.43 7.74 1avfJ1 GLY 144 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 1avfJ1 GLY 144 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1avfJ1 ALA 145 H 0.02 0.34 -0.06 -0.55 8.40 8.15 1avfJ1 ALA 145 HA 0.02 0.13 0.41 -0.75 4.34 4.14 1avfJ1 ALA 145 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 1avfJ1 LEU 146 H 0.04 0.13 -0.13 -0.55 8.37 7.86 1avfJ1 LEU 146 HA 0.06 0.17 0.90 -0.75 4.35 4.73 1avfJ1 LEU 146 HB2 0.07 -0.02 -0.07 -0.04 1.64 1.58 1avfJ1 LEU 146 HB3 0.10 0.05 0.07 -0.04 1.64 1.82 1avfJ1 LEU 146 HG 0.05 -0.03 -0.24 -0.04 1.64 1.38 1avfJ1 LEU 146 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.97 1avfJ1 LEU 146 HD23 0.10 0.03 -0.36 -0.04 0.89 0.62 1avfJ1 THR 147 H 0.05 0.14 0.21 -0.55 8.28 8.13 1avfJ1 THR 147 HA 0.03 0.05 0.36 -0.75 4.39 4.08 1avfJ1 THR 147 HB 0.05 0.12 0.17 -0.04 4.32 4.61 1avfJ1 THR 147 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1avfJ1 SER 148 H 0.06 0.31 0.05 -0.55 8.46 8.33 1avfJ1 SER 148 HA 0.03 0.22 0.74 -0.75 4.49 4.73 1avfJ1 SER 148 HB2 0.05 -0.02 -0.10 -0.04 3.95 3.84 1avfJ1 SER 148 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 1avfJ1 PRO 149 HA 0.10 0.11 0.47 -0.51 4.44 4.62 1avfJ1 PRO 149 HB2 0.08 -0.06 0.16 -0.04 2.28 2.42 1avfJ1 PRO 149 HB3 0.06 0.13 0.09 -0.04 2.02 2.25 1avfJ1 PRO 149 HG2 0.04 -0.29 0.16 -0.04 2.03 1.90 1avfJ1 PRO 149 HG3 0.03 0.12 0.09 -0.04 2.03 2.24 1avfJ1 PRO 149 HD2 0.02 0.09 0.12 -0.04 3.68 3.87 1avfJ1 PRO 149 HD3 0.03 0.24 0.14 -0.04 3.65 4.03 1avfJ1 VAL 150 H 0.12 0.66 0.08 -0.55 8.24 8.54 1avfJ1 VAL 150 HA 0.05 0.25 1.00 -0.75 4.13 4.67 1avfJ1 VAL 150 HB 0.05 0.02 -0.33 -0.04 2.12 1.83 1avfJ1 VAL 150 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 1avfJ1 VAL 150 HG23 0.01 -0.05 -0.35 -0.04 0.95 0.52 1avfJ1 PHE 151 H -0.32 0.51 0.39 -0.55 8.34 8.37 1avfJ1 PHE 151 HA -0.13 0.29 0.97 -0.75 4.62 4.99 1avfJ1 PHE 151 HB2 -0.57 0.03 0.14 -0.04 3.15 2.72 1avfJ1 PHE 151 HB3 -0.01 -0.06 0.03 -0.04 3.06 2.98 1avfJ1 PHE 151 HD2 -0.19 -0.00 -0.12 -0.04 7.28 6.92 1avfJ1 PHE 151 HE2 -0.41 0.03 -0.04 -0.04 7.38 6.91 1avfJ1 PHE 151 HZ -0.68 0.02 -0.01 -0.04 7.32 6.60 1avfJ1 SER 152 H -0.12 0.42 0.41 -0.55 8.46 8.63 1avfJ1 SER 152 HA -0.22 0.18 1.01 -0.75 4.49 4.71 1avfJ1 SER 152 HB2 -0.44 -0.00 -0.09 -0.04 3.95 3.38 1avfJ1 SER 152 HB3 -0.47 0.03 0.14 -0.04 3.93 3.59 1avfJ1 VAL 153 H -0.27 0.59 0.41 -0.55 8.24 8.42 1avfJ1 VAL 153 HA -0.04 0.24 1.11 -0.75 4.13 4.68 1avfJ1 VAL 153 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 1avfJ1 VAL 153 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 1avfJ1 VAL 153 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.71 1avfJ1 TYR 154 H 0.11 0.60 0.37 -0.55 8.29 8.83 1avfJ1 TYR 154 HA 0.15 0.20 0.93 -0.75 4.56 5.08 1avfJ1 TYR 154 HB2 0.38 -0.03 -0.02 -0.04 3.06 3.34 1avfJ1 TYR 154 HB3 0.11 -0.09 0.18 -0.04 2.98 3.14 1avfJ1 TYR 154 HD2 0.10 -0.11 0.02 -0.04 7.15 7.12 1avfJ1 TYR 154 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 1avfJ1 LEU 155 H -0.40 0.36 0.13 -0.55 8.37 7.91 1avfJ1 LEU 155 HA -0.43 0.15 0.90 -0.75 4.35 4.22 1avfJ1 LEU 155 HB2 -0.35 0.05 -0.07 -0.04 1.64 1.22 1avfJ1 LEU 155 HB3 -0.83 0.09 0.03 -0.04 1.64 0.89 1avfJ1 LEU 155 HG -0.24 -0.10 -0.32 -0.04 1.64 0.93 1avfJ1 LEU 155 HD13 -0.33 -0.02 -0.07 -0.04 0.93 0.46 1avfJ1 LEU 155 HD23 -0.63 0.03 -0.11 -0.04 0.89 0.13 1avfJ1 SER 156 H -0.14 0.73 0.17 -0.55 8.46 8.68 1avfJ1 SER 156 HA -0.24 0.22 0.88 -0.75 4.49 4.59 1avfJ1 SER 156 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1avfJ1 SER 156 HB3 -0.01 -0.13 -0.04 -0.04 3.93 3.71 1avfJ1 GLY 163 HA2 0.18 -0.00 0.28 -0.51 4.01 3.96 1avfJ1 GLY 163 HA3 0.14 -0.08 0.28 -0.51 4.01 3.83 1avfJ1 GLY 164 H 0.15 0.26 0.17 -0.55 8.43 8.46 1avfJ1 GLY 164 HA2 0.25 0.01 0.25 -0.51 4.01 4.01 1avfJ1 GLY 164 HA3 0.03 0.24 0.60 -0.51 4.01 4.37 1avfJ1 ALA 165 H 0.18 0.70 0.38 -0.55 8.40 9.11 1avfJ1 ALA 165 HA 0.08 0.07 0.66 -0.75 4.34 4.39 1avfJ1 ALA 165 HB3 0.10 0.03 -0.11 -0.04 1.41 1.38 1avfJ1 VAL 166 H -0.08 0.23 0.20 -0.55 8.24 8.04 1avfJ1 VAL 166 HA -0.19 0.36 1.12 -0.75 4.13 4.67 1avfJ1 VAL 166 HB -0.66 -0.04 0.12 -0.04 2.12 1.50 1avfJ1 VAL 166 HG13 -1.00 -0.00 -0.13 -0.04 0.97 -0.20 1avfJ1 VAL 166 HG23 -0.30 -0.01 -0.07 -0.04 0.95 0.53 1avfJ1 VAL 167 H -0.18 0.65 0.29 -0.55 8.24 8.44 1avfJ1 VAL 167 HA -0.04 0.14 0.87 -0.75 4.13 4.35 1avfJ1 VAL 167 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1avfJ1 VAL 167 HG13 0.06 -0.04 -0.44 -0.04 0.97 0.51 1avfJ1 VAL 167 HG23 0.07 -0.00 -0.23 -0.04 0.95 0.75 1avfJ1 PHE 168 H 0.16 0.22 0.15 -0.55 8.34 8.32 1avfJ1 PHE 168 HA 0.08 0.13 1.03 -0.75 4.62 5.11 1avfJ1 PHE 168 HB2 0.00 0.02 0.14 -0.04 3.15 3.27 1avfJ1 PHE 168 HB3 0.02 0.03 0.02 -0.04 3.06 3.08 1avfJ1 PHE 168 HD2 -0.05 0.03 -0.03 -0.04 7.28 7.19 1avfJ1 PHE 168 HE2 -0.39 0.01 -0.09 -0.04 7.38 6.86 1avfJ1 PHE 168 HZ -0.33 -0.01 -0.10 -0.04 7.32 6.83 1avfJ1 GLY 169 H 0.19 0.72 0.45 -0.55 8.43 9.24 1avfJ1 GLY 169 HA2 0.12 0.14 0.52 -0.51 4.01 4.28 1avfJ1 GLY 169 HA3 0.11 0.11 0.86 -0.51 4.01 4.58 1avfJ1 GLY 170 H 0.08 0.23 -0.37 -0.55 8.43 7.81 1avfJ1 GLY 170 HA2 0.07 0.01 0.15 -0.51 4.01 3.73 1avfJ1 GLY 170 HA3 0.07 0.06 0.39 -0.51 4.01 4.03 1avfJ1 VAL 171 H 0.10 0.20 0.05 -0.55 8.24 8.04 1avfJ1 VAL 171 HA 0.21 0.25 0.85 -0.75 4.13 4.68 1avfJ1 VAL 171 HB 0.37 0.03 -0.14 -0.04 2.12 2.33 1avfJ1 VAL 171 HG13 0.10 0.01 -0.33 -0.04 0.97 0.71 1avfJ1 VAL 171 HG23 0.20 -0.02 -0.25 -0.04 0.95 0.84 1avfJ1 ASP 172 H 0.25 0.28 -0.07 -0.55 8.40 8.31 1avfJ1 ASP 172 HA 0.02 0.17 0.79 -0.75 4.63 4.86 1avfJ1 ASP 172 HB2 0.05 0.05 -0.14 -0.04 2.71 2.63 1avfJ1 ASP 172 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 1avfJ1 SER 173 H -0.04 0.23 -0.03 -0.55 8.46 8.08 1avfJ1 SER 173 HA -0.66 0.10 0.30 -0.75 4.49 3.47 1avfJ1 SER 173 HB2 -0.32 0.08 0.08 -0.04 3.95 3.74 1avfJ1 SER 173 HB3 -0.10 -0.01 0.05 -0.04 3.93 3.84 1avfJ1 SER 174 H -0.20 -0.00 -0.57 -0.55 8.46 7.15 1avfJ1 SER 174 HA -0.25 0.22 0.62 -0.75 4.49 4.33 1avfJ1 SER 174 HB2 -0.15 0.03 0.10 -0.04 3.95 3.89 1avfJ1 SER 174 HB3 -0.14 -0.06 0.01 -0.04 3.93 3.70 1avfJ1 LEU 175 H -0.37 0.47 -0.24 -0.55 8.37 7.68 1avfJ1 LEU 175 HA -0.53 0.17 0.81 -0.75 4.35 4.05 1avfJ1 LEU 175 HB2 -0.63 0.04 -0.01 -0.04 1.64 1.00 1avfJ1 LEU 175 HB3 -0.75 0.01 0.11 -0.04 1.64 0.97 1avfJ1 LEU 175 HG -0.26 -0.12 -0.10 -0.04 1.64 1.12 1avfJ1 LEU 175 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1avfJ1 LEU 175 HD23 -0.58 0.04 -0.16 -0.04 0.89 0.15 1avfJ1 TYR 176 H -0.46 0.28 -0.19 -0.55 8.29 7.37 1avfJ1 TYR 176 HA -0.10 0.16 0.64 -0.75 4.56 4.50 1avfJ1 TYR 176 HB2 -0.04 0.15 -0.08 -0.04 3.06 3.05 1avfJ1 TYR 176 HB3 -0.37 -0.04 -0.21 -0.04 2.98 2.32 1avfJ1 TYR 176 HD2 -0.53 0.09 -0.40 -0.04 7.15 6.28 1avfJ1 TYR 176 HE2 -0.10 -0.06 -0.33 -0.04 6.85 6.32 1avfJ1 THR 177 H 0.14 0.74 0.17 -0.55 8.28 8.78 1avfJ1 THR 177 HA -0.09 0.10 0.80 -0.75 4.39 4.45 1avfJ1 THR 177 HB 0.03 0.11 -0.02 -0.04 4.32 4.40 1avfJ1 THR 177 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 1avfJ1 GLY 178 H -0.00 0.07 0.14 -0.55 8.43 8.09 1avfJ1 GLY 178 HA2 0.04 -0.03 0.33 -0.51 4.01 3.85 1avfJ1 GLY 178 HA3 0.10 0.08 0.57 -0.51 4.01 4.25 1avfJ1 GLN 179 H 0.00 0.07 0.18 -0.55 8.47 8.17 1avfJ1 GLN 179 HA -0.01 0.13 0.73 -0.75 4.36 4.46 1avfJ1 GLN 179 HB2 -0.60 0.01 -0.05 -0.04 2.15 1.47 1avfJ1 GLN 179 HB3 -0.34 0.04 0.07 -0.04 2.02 1.75 1avfJ1 GLN 179 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.32 1avfJ1 GLN 179 HG3 -0.04 -0.07 0.01 -0.04 2.39 2.26 1avfJ1 GLN 179 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 1avfJ1 GLN 179 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1avfJ1 ILE 180 H -0.25 0.13 0.13 -0.55 8.25 7.70 1avfJ1 ILE 180 HA -0.36 0.31 0.65 -0.75 4.18 4.03 1avfJ1 ILE 180 HB -0.40 -0.05 0.02 -0.04 1.89 1.41 1avfJ1 ILE 180 HG12 -0.66 0.09 -0.29 -0.04 1.49 0.59 1avfJ1 ILE 180 HG13 -0.33 -0.03 -0.23 -0.04 1.21 0.59 1avfJ1 ILE 180 HG23 -1.34 -0.01 -0.30 -0.04 0.93 -0.76 1avfJ1 ILE 180 HD13 -0.25 -0.02 -0.18 -0.04 0.88 0.39 1avfJ1 TYR 181 H -0.12 0.74 0.35 -0.55 8.29 8.71 1avfJ1 TYR 181 HA -0.07 0.10 0.92 -0.75 4.56 4.75 1avfJ1 TYR 181 HB2 0.34 0.02 0.16 -0.04 3.06 3.53 1avfJ1 TYR 181 HB3 0.16 0.06 0.00 -0.04 2.98 3.16 1avfJ1 TYR 181 HD2 0.09 0.10 0.01 -0.04 7.15 7.31 1avfJ1 TYR 181 HE2 0.00 -0.01 0.00 -0.04 6.85 6.81 1avfJ1 TRP 182 H 0.23 0.16 0.15 -0.55 7.97 7.96 1avfJ1 TRP 182 HA -0.07 0.35 0.89 -0.75 4.62 5.04 1avfJ1 TRP 182 HB2 0.01 -0.01 -0.01 -0.04 3.23 3.18 1avfJ1 TRP 182 HB3 -0.03 0.00 -0.17 -0.04 3.23 2.99 1avfJ1 TRP 182 HD1 -0.02 0.03 -0.01 -0.04 7.22 7.18 1avfJ1 TRP 182 HE1 -0.06 0.00 -0.10 -0.04 10.20 10.01 1avfJ1 TRP 182 HE3 -0.15 0.06 -0.61 -0.04 7.59 6.85 1avfJ1 TRP 182 HZ2 -0.08 -0.01 -0.16 -0.04 7.44 7.15 1avfJ1 TRP 182 HZ3 -0.25 0.05 -0.31 -0.04 7.13 6.57 1avfJ1 TRP 182 HH2 -0.16 -0.03 -0.22 -0.04 7.19 6.74 1avfJ1 ALA 183 H 0.18 0.60 0.37 -0.55 8.40 8.99 1avfJ1 ALA 183 HA 0.14 0.16 0.82 -0.75 4.34 4.71 1avfJ1 ALA 183 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.42 1avfJ1 PRO 184 HA 0.10 0.16 0.82 -0.51 4.44 5.01 1avfJ1 PRO 184 HB2 0.05 0.15 0.03 -0.04 2.28 2.46 1avfJ1 PRO 184 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 1avfJ1 PRO 184 HG2 0.06 -0.03 0.14 -0.04 2.03 2.16 1avfJ1 PRO 184 HG3 0.05 0.03 0.10 -0.04 2.03 2.18 1avfJ1 PRO 184 HD2 0.09 0.03 0.29 -0.04 3.68 4.05 1avfJ1 PRO 184 HD3 0.09 0.17 0.15 -0.04 3.65 4.03 1avfJ1 VAL 185 H 0.12 0.51 0.25 -0.55 8.24 8.58 1avfJ1 VAL 185 HA 0.12 0.17 0.48 -0.75 4.13 4.15 1avfJ1 VAL 185 HB 0.07 0.10 0.05 -0.04 2.12 2.30 1avfJ1 VAL 185 HG13 -0.14 -0.05 -0.25 -0.04 0.97 0.49 1avfJ1 VAL 185 HG23 0.34 -0.04 -0.17 -0.04 0.95 1.05 1avfJ1 THR 186 H 0.05 0.60 0.34 -0.55 8.28 8.72 1avfJ1 THR 186 HA 0.01 0.17 0.64 -0.75 4.39 4.46 1avfJ1 THR 186 HB 0.03 -0.01 -0.02 -0.04 4.32 4.28 1avfJ1 THR 186 HG23 0.05 0.02 -0.00 -0.04 1.22 1.24 1avfJ1 GLN 187 H -0.02 0.18 -0.05 -0.55 8.47 8.03 1avfJ1 GLN 187 HA -0.08 0.20 0.70 -0.75 4.36 4.43 1avfJ1 GLN 187 HB2 -0.00 0.06 -0.16 -0.04 2.15 2.01 1avfJ1 GLN 187 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 1avfJ1 GLN 187 HG2 -0.06 0.02 -0.26 -0.04 2.40 2.05 1avfJ1 GLN 187 HG3 -0.03 0.07 -0.02 -0.04 2.39 2.37 1avfJ1 GLN 187 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 1avfJ1 GLN 187 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.61 1avfJ1 GLU 188 H -0.25 0.23 -0.07 -0.55 8.60 7.97 1avfJ1 GLU 188 HA -1.01 0.09 0.58 -0.75 4.29 3.20 1avfJ1 GLU 188 HB2 -0.48 -0.00 0.19 -0.04 2.09 1.76 1avfJ1 GLU 188 HB3 -1.67 -0.00 0.06 -0.04 1.99 0.34 1avfJ1 GLU 188 HG2 -0.36 0.01 -0.01 -0.04 2.34 1.94 1avfJ1 GLU 188 HG3 -0.25 0.00 -0.05 -0.04 2.34 2.00 1avfJ1 LEU 189 H -0.36 0.56 0.18 -0.55 8.37 8.20 1avfJ1 LEU 189 HA -0.17 0.04 0.48 -0.75 4.35 3.95 1avfJ1 LEU 189 HB2 -0.07 0.00 -0.36 -0.04 1.64 1.17 1avfJ1 LEU 189 HB3 0.06 -0.18 0.09 -0.04 1.64 1.57 1avfJ1 LEU 189 HG -0.06 0.04 -0.09 -0.04 1.64 1.49 1avfJ1 LEU 189 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.89 1avfJ1 LEU 189 HD23 -0.14 -0.00 -0.20 -0.04 0.89 0.51 1avfJ1 TYR 190 H 0.18 0.17 0.16 -0.55 8.29 8.26 1avfJ1 TYR 190 HA 0.09 0.18 0.68 -0.75 4.56 4.75 1avfJ1 TYR 190 HB2 0.07 -0.00 0.02 -0.04 3.06 3.10 1avfJ1 TYR 190 HB3 0.16 -0.01 0.03 -0.04 2.98 3.12 1avfJ1 TYR 190 HD2 0.10 -0.02 0.02 -0.04 7.15 7.20 1avfJ1 TYR 190 HE2 0.10 0.05 0.00 -0.04 6.85 6.96 1avfJ1 TRP 191 H 0.53 0.28 0.08 -0.55 7.97 8.31 1avfJ1 TRP 191 HA 0.31 0.12 0.68 -0.75 4.62 4.97 1avfJ1 TRP 191 HB2 0.31 0.12 0.30 -0.04 3.23 3.92 1avfJ1 TRP 191 HB3 0.27 0.00 0.17 -0.04 3.23 3.63 1avfJ1 TRP 191 HD1 0.24 0.15 0.10 -0.04 7.22 7.67 1avfJ1 TRP 191 HE1 0.26 0.60 0.15 -0.04 10.20 11.17 1avfJ1 TRP 191 HE3 0.18 0.00 -0.09 -0.04 7.59 7.65 1avfJ1 TRP 191 HZ2 0.06 0.05 -0.12 -0.04 7.44 7.39 1avfJ1 TRP 191 HZ3 0.11 0.01 -0.10 -0.04 7.13 7.11 1avfJ1 TRP 191 HH2 -0.04 -0.06 -0.60 -0.04 7.19 6.45 1avfJ1 GLN 192 H 0.15 0.42 -0.03 -0.55 8.47 8.47 1avfJ1 GLN 192 HA 0.15 0.33 1.17 -0.75 4.36 5.25 1avfJ1 GLN 192 HB2 0.13 -0.09 -0.04 -0.04 2.15 2.10 1avfJ1 GLN 192 HB3 0.07 -0.06 0.16 -0.04 2.02 2.14 1avfJ1 GLN 192 HG2 0.06 0.04 -0.18 -0.04 2.40 2.28 1avfJ1 GLN 192 HG3 0.06 0.04 -0.16 -0.04 2.39 2.29 1avfJ1 GLN 192 HE21 0.04 0.01 -0.10 -0.04 6.97 6.88 1avfJ1 GLN 192 HE22 0.05 0.03 -0.13 -0.04 7.69 7.59 1avfJ1 ILE 193 H 0.08 0.70 0.38 -0.55 8.25 8.86 1avfJ1 ILE 193 HA 0.07 0.20 1.04 -0.75 4.18 4.74 1avfJ1 ILE 193 HB 0.05 0.04 0.03 -0.04 1.89 1.96 1avfJ1 ILE 193 HG12 0.05 0.00 -0.06 -0.04 1.49 1.45 1avfJ1 ILE 193 HG13 0.01 -0.05 -0.28 -0.04 1.21 0.85 1avfJ1 ILE 193 HG23 0.08 0.02 -0.38 -0.04 0.93 0.60 1avfJ1 ILE 193 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 1avfJ1 GLY 194 H 0.06 0.21 0.20 -0.55 8.43 8.35 1avfJ1 GLY 194 HA2 0.06 0.28 0.91 -0.51 4.01 4.75 1avfJ1 GLY 194 HA3 0.06 0.04 0.38 -0.51 4.01 3.98 1avfJ1 ILE 195 H 0.07 0.64 0.18 -0.55 8.25 8.59 1avfJ1 ILE 195 HA 0.05 0.18 0.95 -0.75 4.18 4.60 1avfJ1 ILE 195 HB 0.06 -0.07 -0.04 -0.04 1.89 1.79 1avfJ1 ILE 195 HG12 -0.05 0.05 -0.18 -0.04 1.49 1.26 1avfJ1 ILE 195 HG13 -0.04 -0.01 -0.42 -0.04 1.21 0.70 1avfJ1 ILE 195 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 1avfJ1 ILE 195 HD13 -0.27 -0.00 -0.24 -0.04 0.88 0.33 1avfJ1 GLU 196 H 0.06 0.55 0.34 -0.55 8.60 9.00 1avfJ1 GLU 196 HA 0.06 0.12 0.63 -0.75 4.29 4.34 1avfJ1 GLU 196 HB2 0.04 0.00 0.03 -0.04 2.09 2.12 1avfJ1 GLU 196 HB3 0.03 0.03 0.00 -0.04 1.99 2.01 1avfJ1 GLU 196 HG2 0.05 0.09 0.02 -0.04 2.34 2.46 1avfJ1 GLU 196 HG3 0.06 -0.07 0.01 -0.04 2.34 2.30 1avfJ1 GLU 197 H 0.03 0.29 0.17 -0.55 8.60 8.55 1avfJ1 GLU 197 HA 0.06 0.08 0.46 -0.75 4.29 4.14 1avfJ1 GLU 197 HB2 -0.01 -0.03 -0.32 -0.04 2.09 1.68 1avfJ1 GLU 197 HB3 -0.06 -0.02 -0.21 -0.04 1.99 1.65 1avfJ1 GLU 197 HG2 0.03 0.49 0.15 -0.04 2.34 2.98 1avfJ1 GLU 197 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.22 1avfJ1 PHE 198 H 0.06 0.04 0.12 -0.55 8.34 8.01 1avfJ1 PHE 198 HA -0.46 0.40 1.02 -0.75 4.62 4.82 1avfJ1 PHE 198 HB2 -0.28 0.03 -0.07 -0.04 3.15 2.79 1avfJ1 PHE 198 HB3 -0.08 -0.17 0.08 -0.04 3.06 2.86 1avfJ1 PHE 198 HD2 -1.17 -0.04 -0.11 -0.04 7.28 5.91 1avfJ1 PHE 198 HE2 -0.54 0.01 -0.16 -0.04 7.38 6.64 1avfJ1 PHE 198 HZ 0.02 0.03 -0.10 -0.04 7.32 7.22 1avfJ1 LEU 199 H -0.79 0.74 0.25 -0.55 8.37 8.02 1avfJ1 LEU 199 HA -0.51 0.18 0.91 -0.75 4.35 4.18 1avfJ1 LEU 199 HB2 -0.35 0.01 -0.09 -0.04 1.64 1.17 1avfJ1 LEU 199 HB3 -0.31 -0.08 -0.39 -0.04 1.64 0.81 1avfJ1 LEU 199 HG -0.21 0.04 -0.63 -0.04 1.64 0.80 1avfJ1 LEU 199 HD13 -0.19 0.02 -0.51 -0.04 0.93 0.21 1avfJ1 LEU 199 HD23 -0.15 0.01 -0.24 -0.04 0.89 0.47 1avfJ1 ILE 200 H -0.45 0.67 0.09 -0.55 8.25 8.01 1avfJ1 ILE 200 HA -0.41 0.30 1.02 -0.75 4.18 4.34 1avfJ1 ILE 200 HB -0.34 0.02 0.13 -0.04 1.89 1.66 1avfJ1 ILE 200 HG12 -0.45 0.07 -0.10 -0.04 1.49 0.96 1avfJ1 ILE 200 HG13 -0.86 -0.13 -0.36 -0.04 1.21 -0.18 1avfJ1 ILE 200 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.66 1avfJ1 ILE 200 HD13 -0.21 0.00 -0.09 -0.04 0.88 0.54 1avfJ1 GLY 201 H -0.16 0.60 0.19 -0.55 8.43 8.52 1avfJ1 GLY 201 HA2 -0.08 -0.03 0.41 -0.51 4.01 3.80 1avfJ1 GLY 201 HA3 -0.09 0.14 0.48 -0.51 4.01 4.04 1avfJ1 GLY 202 H -0.17 0.08 -0.29 -0.55 8.43 7.50 1avfJ1 GLY 202 HA2 -0.13 -0.02 0.17 -0.51 4.01 3.52 1avfJ1 GLY 202 HA3 -0.10 0.13 0.27 -0.51 4.01 3.80 1avfJ1 GLN 203 H -0.16 0.38 -0.80 -0.55 8.47 7.35 1avfJ1 GLN 203 HA -0.12 0.10 0.82 -0.75 4.36 4.41 1avfJ1 GLN 203 HB2 -0.11 0.03 0.00 -0.04 2.15 2.03 1avfJ1 GLN 203 HB3 -0.09 0.01 0.02 -0.04 2.02 1.92 1avfJ1 GLN 203 HG2 -0.13 0.22 0.10 -0.04 2.40 2.55 1avfJ1 GLN 203 HG3 -0.18 -0.12 0.06 -0.04 2.39 2.10 1avfJ1 GLN 203 HE21 -0.06 -0.04 0.01 -0.04 6.97 6.83 1avfJ1 GLN 203 HE22 -0.13 -0.02 0.02 -0.04 7.69 7.52 1avfJ1 ALA 204 H -0.13 0.15 0.10 -0.55 8.40 7.98 1avfJ1 ALA 204 HA -0.23 0.04 0.40 -0.75 4.34 3.79 1avfJ1 ALA 204 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.32 1avfJ1 SER 205 H -0.34 0.56 0.41 -0.55 8.46 8.54 1avfJ1 SER 205 HA -0.38 0.22 0.61 -0.75 4.49 4.19 1avfJ1 SER 205 HB2 -1.98 0.03 0.08 -0.04 3.95 2.04 1avfJ1 SER 205 HB3 -0.97 0.07 0.07 -0.04 3.93 3.07 1avfJ1 GLY 206 H -0.09 0.06 -0.02 -0.55 8.43 7.83 1avfJ1 GLY 206 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 1avfJ1 GLY 206 HA3 0.07 0.25 0.59 -0.51 4.01 4.41 1avfJ1 TRP 207 H 0.03 0.04 -0.36 -0.55 7.97 7.13 1avfJ1 TRP 207 HA -0.20 0.15 0.33 -0.75 4.62 4.15 1avfJ1 TRP 207 HB2 0.00 -0.07 -0.00 -0.04 3.23 3.12 1avfJ1 TRP 207 HB3 -0.71 0.03 0.03 -0.04 3.23 2.54 1avfJ1 TRP 207 HD1 -0.27 0.03 -0.25 -0.04 7.22 6.70 1avfJ1 TRP 207 HE1 -0.10 0.05 0.00 -0.04 10.20 10.11 1avfJ1 TRP 207 HE3 0.02 -0.02 -0.07 -0.04 7.59 7.48 1avfJ1 TRP 207 HZ2 0.03 -0.04 -0.03 -0.04 7.44 7.36 1avfJ1 TRP 207 HZ3 0.08 0.01 -0.08 -0.04 7.13 7.10 1avfJ1 TRP 207 HH2 0.12 -0.02 -0.04 -0.04 7.19 7.21 1avfJ1 CYS 208 H 0.20 -0.06 -0.40 -0.55 8.50 7.70 1avfJ1 CYS 208 HA 0.25 0.38 0.64 -0.75 4.58 5.09 1avfJ1 CYS 208 HB2 0.15 -0.17 -0.03 -0.04 2.97 2.88 1avfJ1 CYS 208 HB3 0.17 0.13 -0.17 -0.04 2.97 3.05 1avfJ1 SER 209 H 0.16 0.43 -0.29 -0.55 8.46 8.21 1avfJ1 SER 209 HA 0.07 0.03 0.43 -0.75 4.49 4.27 1avfJ1 SER 209 HB2 0.07 0.00 0.01 -0.04 3.95 4.00 1avfJ1 SER 209 HB3 0.08 -0.05 0.16 -0.04 3.93 4.08 1avfJ1 GLU 210 H 0.11 0.15 -0.15 -0.55 8.60 8.17 1avfJ1 GLU 210 HA 0.06 0.14 0.79 -0.75 4.29 4.53 1avfJ1 GLU 210 HB2 0.08 0.07 0.06 -0.04 2.09 2.26 1avfJ1 GLU 210 HB3 0.06 0.03 0.16 -0.04 1.99 2.20 1avfJ1 GLU 210 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 1avfJ1 GLU 210 HG3 0.05 0.01 0.02 -0.04 2.34 2.37 1avfJ1 GLY 211 H 0.10 0.26 -0.84 -0.55 8.43 7.41 1avfJ1 GLY 211 HA2 0.10 0.21 0.41 -0.51 4.01 4.22 1avfJ1 GLY 211 HA3 0.09 0.07 0.59 -0.51 4.01 4.25 1avfJ1 CYS 212 H 0.12 0.53 0.35 -0.55 8.50 8.96 1avfJ1 CYS 212 HA 0.21 0.22 0.79 -0.75 4.58 5.04 1avfJ1 CYS 212 HB2 0.21 -0.10 -0.03 -0.04 2.97 3.02 1avfJ1 CYS 212 HB3 0.46 0.04 0.05 -0.04 2.97 3.47 1avfJ1 GLN 213 H 0.25 0.78 0.37 -0.55 8.47 9.32 1avfJ1 GLN 213 HA 0.10 0.26 1.03 -0.75 4.36 4.99 1avfJ1 GLN 213 HB2 0.10 -0.02 0.05 -0.04 2.15 2.24 1avfJ1 GLN 213 HB3 0.07 -0.04 0.00 -0.04 2.02 2.02 1avfJ1 GLN 213 HG2 0.09 0.01 -0.34 -0.04 2.40 2.12 1avfJ1 GLN 213 HG3 0.06 -0.04 -0.08 -0.04 2.39 2.28 1avfJ1 GLN 213 HE21 0.06 -0.08 -0.04 -0.04 6.97 6.87 1avfJ1 GLN 213 HE22 0.07 0.06 -0.16 -0.04 7.69 7.62 1avfJ1 ALA 214 H 0.06 0.70 0.34 -0.55 8.40 8.95 1avfJ1 ALA 214 HA 0.11 0.47 1.03 -0.75 4.34 5.20 1avfJ1 ALA 214 HB3 -0.10 -0.02 -0.14 -0.04 1.41 1.10 1avfJ1 ILE 215 H 0.05 0.59 0.38 -0.55 8.25 8.72 1avfJ1 ILE 215 HA 0.13 0.20 0.87 -0.75 4.18 4.63 1avfJ1 ILE 215 HB -0.02 -0.01 0.13 -0.04 1.89 1.95 1avfJ1 ILE 215 HG12 -0.03 -0.03 -0.10 -0.04 1.49 1.29 1avfJ1 ILE 215 HG13 -0.02 -0.01 -0.24 -0.04 1.21 0.90 1avfJ1 ILE 215 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.69 1avfJ1 ILE 215 HD13 -0.43 0.00 -0.08 -0.04 0.88 0.33 1avfJ1 VAL 216 H 0.25 0.79 0.26 -0.55 8.24 8.98 1avfJ1 VAL 216 HA 0.11 0.12 0.70 -0.75 4.13 4.31 1avfJ1 VAL 216 HB 0.37 -0.04 0.25 -0.04 2.12 2.66 1avfJ1 VAL 216 HG13 0.22 0.00 -0.04 -0.04 0.97 1.11 1avfJ1 VAL 216 HG23 0.11 0.03 -0.03 -0.04 0.95 1.02 1avfJ1 ASP 217 H 0.14 0.57 0.15 -0.55 8.40 8.71 1avfJ1 ASP 217 HA 0.24 0.03 0.96 -0.75 4.63 5.10 1avfJ1 ASP 217 HB2 0.19 0.05 -0.33 -0.04 2.71 2.57 1avfJ1 ASP 217 HB3 0.13 0.08 -0.01 -0.04 2.70 2.86 1avfJ1 THR 218 H 0.17 0.10 0.14 -0.55 8.28 8.15 1avfJ1 THR 218 HA 0.13 0.18 0.30 -0.75 4.39 4.25 1avfJ1 THR 218 HB 0.11 0.14 0.16 -0.04 4.32 4.69 1avfJ1 THR 218 HG23 0.07 0.03 0.03 -0.04 1.22 1.31 1avfJ1 GLY 219 H 0.20 -0.09 -0.48 -0.55 8.43 7.52 1avfJ1 GLY 219 HA2 0.30 0.13 0.47 -0.51 4.01 4.40 1avfJ1 GLY 219 HA3 0.30 -0.05 0.20 -0.51 4.01 3.94 1avfJ1 THR 220 H 0.16 0.50 -0.19 -0.55 8.28 8.20 1avfJ1 THR 220 HA 0.14 0.14 0.98 -0.75 4.39 4.90 1avfJ1 THR 220 HB 0.10 -0.02 -0.06 -0.04 4.32 4.29 1avfJ1 THR 220 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 1avfJ1 SER 221 H 0.13 0.08 0.09 -0.55 8.46 8.21 1avfJ1 SER 221 HA 0.15 0.07 0.77 -0.75 4.49 4.73 1avfJ1 SER 221 HB2 0.14 0.15 -0.05 -0.04 3.95 4.15 1avfJ1 SER 221 HB3 0.12 -0.08 0.08 -0.04 3.93 4.01 1avfJ1 LEU 222 H 0.12 -0.02 0.01 -0.55 8.37 7.94 1avfJ1 LEU 222 HA 0.15 0.25 0.57 -0.75 4.35 4.57 1avfJ1 LEU 222 HB2 0.13 -0.07 -0.14 -0.04 1.64 1.52 1avfJ1 LEU 222 HB3 0.16 0.13 -0.31 -0.04 1.64 1.58 1avfJ1 LEU 222 HG 0.11 -0.13 -0.07 -0.04 1.64 1.51 1avfJ1 LEU 222 HD13 0.11 0.03 -0.18 -0.04 0.93 0.84 1avfJ1 LEU 222 HD23 0.13 0.01 -0.21 -0.04 0.89 0.77 1avfJ1 LEU 223 H 0.19 0.85 0.38 -0.55 8.37 9.24 1avfJ1 LEU 223 HA 0.19 -0.01 0.78 -0.75 4.35 4.56 1avfJ1 LEU 223 HB2 0.25 0.19 0.24 -0.04 1.64 2.28 1avfJ1 LEU 223 HB3 0.26 -0.09 0.16 -0.04 1.64 1.93 1avfJ1 LEU 223 HG 0.34 0.01 0.01 -0.04 1.64 1.95 1avfJ1 LEU 223 HD13 0.37 0.00 -0.09 -0.04 0.93 1.17 1avfJ1 LEU 223 HD23 0.38 -0.01 -0.06 -0.04 0.89 1.16 1avfJ1 THR 224 H 0.18 0.65 0.28 -0.55 8.28 8.84 1avfJ1 THR 224 HA 0.11 0.33 1.00 -0.75 4.39 5.08 1avfJ1 THR 224 HB 0.09 -0.19 0.23 -0.04 4.32 4.41 1avfJ1 THR 224 HG23 0.04 0.01 -0.24 -0.04 1.22 0.99 1avfJ1 VAL 225 H 0.00 0.62 0.27 -0.55 8.24 8.58 1avfJ1 VAL 225 HA -0.56 0.20 0.84 -0.75 4.13 3.86 1avfJ1 VAL 225 HB -0.15 -0.03 -0.10 -0.04 2.12 1.80 1avfJ1 VAL 225 HG13 -0.62 0.04 -0.22 -0.04 0.97 0.13 1avfJ1 VAL 225 HG23 0.23 0.03 -0.24 -0.04 0.95 0.93 1avfJ1 PRO 226 HA -0.42 0.12 0.48 -0.51 4.44 4.11 1avfJ1 PRO 226 HB2 -0.74 -0.07 0.10 -0.04 2.28 1.52 1avfJ1 PRO 226 HB3 -0.54 0.03 0.10 -0.04 2.02 1.57 1avfJ1 PRO 226 HG2 -0.93 0.05 -0.05 -0.04 2.03 1.06 1avfJ1 PRO 226 HG3 -0.73 0.19 -0.11 -0.04 2.03 1.34 1avfJ1 PRO 226 HD2 -1.98 0.06 0.11 -0.04 3.68 1.83 1avfJ1 PRO 226 HD3 -1.74 0.24 0.20 -0.04 3.65 2.31 1avfJ1 GLN 227 H -0.39 0.47 0.39 -0.55 8.47 8.39 1avfJ1 GLN 227 HA -0.35 0.03 0.47 -0.75 4.36 3.75 1avfJ1 GLN 227 HB2 -0.61 -0.02 0.13 -0.04 2.15 1.61 1avfJ1 GLN 227 HB3 -0.50 0.26 0.32 -0.04 2.02 2.06 1avfJ1 GLN 227 HG2 -0.53 0.03 0.03 -0.04 2.40 1.88 1avfJ1 GLN 227 HG3 -0.37 -0.02 -0.14 -0.04 2.39 1.82 1avfJ1 GLN 227 HE21 -0.18 -0.01 -0.03 -0.04 6.97 6.71 1avfJ1 GLN 227 HE22 -0.23 0.02 -0.10 -0.04 7.69 7.34 1avfJ1 GLN 228 H -0.58 0.11 -0.31 -0.55 8.47 7.14 1avfJ1 GLN 228 HA -0.36 0.12 0.44 -0.75 4.36 3.79 1avfJ1 GLN 228 HB2 -0.41 0.03 0.14 -0.04 2.15 1.87 1avfJ1 GLN 228 HB3 -0.43 -0.00 0.08 -0.04 2.02 1.62 1avfJ1 GLN 228 HG2 -1.92 0.05 -0.30 -0.04 2.40 0.19 1avfJ1 GLN 228 HG3 -0.77 0.04 -0.03 -0.04 2.39 1.58 1avfJ1 GLN 228 HE21 -0.42 -0.03 0.00 -0.04 6.97 6.48 1avfJ1 GLN 228 HE22 -0.63 0.07 -0.01 -0.04 7.69 7.08 1avfJ1 TYR 229 H -0.61 0.62 -0.35 -0.55 8.29 7.40 1avfJ1 TYR 229 HA -0.75 0.19 0.92 -0.75 4.56 4.16 1avfJ1 TYR 229 HB2 -1.10 0.12 0.00 -0.04 3.06 2.04 1avfJ1 TYR 229 HB3 -2.93 -0.06 0.12 -0.04 2.98 0.07 1avfJ1 TYR 229 HD2 -0.92 0.06 -0.05 -0.04 7.15 6.20 1avfJ1 TYR 229 HE2 -0.24 0.07 -0.01 -0.04 6.85 6.63 1avfJ1 MET 230 H -0.30 0.40 -0.14 -0.55 8.47 7.89 1avfJ1 MET 230 HA -0.16 0.09 0.31 -0.75 4.52 4.00 1avfJ1 MET 230 HB2 -0.21 0.15 0.17 -0.04 2.15 2.22 1avfJ1 MET 230 HB3 -0.23 0.01 -0.07 -0.04 2.03 1.70 1avfJ1 MET 230 HG2 -0.23 0.04 -0.11 -0.04 2.63 2.29 1avfJ1 MET 230 HG3 -0.15 0.01 0.00 -0.04 2.56 2.39 1avfJ1 MET 230 HE3 -0.70 0.01 -0.12 -0.04 2.10 1.25 1avfJ1 SER 231 H -0.13 0.20 -0.07 -0.55 8.46 7.91 1avfJ1 SER 231 HA -0.07 0.09 0.34 -0.75 4.49 4.09 1avfJ1 SER 231 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.92 1avfJ1 SER 231 HB3 -0.06 0.04 0.08 -0.04 3.93 3.95 1avfJ1 ALA 232 H 0.02 0.12 -0.40 -0.55 8.40 7.60 1avfJ1 ALA 232 HA 0.13 0.08 0.46 -0.75 4.34 4.27 1avfJ1 ALA 232 HB3 0.39 0.05 0.05 -0.04 1.41 1.86 1avfJ1 LEU 233 H 0.20 0.43 -0.12 -0.55 8.37 8.33 1avfJ1 LEU 233 HA 0.27 0.03 0.34 -0.75 4.35 4.23 1avfJ1 LEU 233 HB2 0.38 0.09 0.09 -0.04 1.64 2.16 1avfJ1 LEU 233 HB3 0.07 0.07 0.04 -0.04 1.64 1.78 1avfJ1 LEU 233 HG 0.11 0.00 -0.10 -0.04 1.64 1.62 1avfJ1 LEU 233 HD13 0.44 -0.01 -0.06 -0.04 0.93 1.26 1avfJ1 LEU 233 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.88 1avfJ1 LEU 234 H -0.01 0.63 -0.22 -0.55 8.37 8.22 1avfJ1 LEU 234 HA -0.03 0.00 0.35 -0.75 4.35 3.92 1avfJ1 LEU 234 HB2 -0.07 0.08 0.08 -0.04 1.64 1.69 1avfJ1 LEU 234 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.57 1avfJ1 LEU 234 HG -0.30 0.20 -0.12 -0.04 1.64 1.38 1avfJ1 LEU 234 HD13 -0.32 -0.03 -0.13 -0.04 0.93 0.41 1avfJ1 LEU 234 HD23 -0.59 -0.02 -0.14 -0.04 0.89 0.10 1avfJ1 GLN 235 H 0.05 0.37 -0.29 -0.55 8.47 8.05 1avfJ1 GLN 235 HA 0.04 0.05 0.45 -0.75 4.36 4.14 1avfJ1 GLN 235 HB2 0.04 0.02 0.16 -0.04 2.15 2.33 1avfJ1 GLN 235 HB3 0.07 0.10 0.25 -0.04 2.02 2.40 1avfJ1 GLN 235 HG2 0.04 0.03 -0.14 -0.04 2.40 2.29 1avfJ1 GLN 235 HG3 0.03 -0.03 0.06 -0.04 2.39 2.42 1avfJ1 GLN 235 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.92 1avfJ1 GLN 235 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1avfJ1 ALA 236 H 0.08 0.63 -0.03 -0.55 8.40 8.53 1avfJ1 ALA 236 HA 0.04 0.00 0.25 -0.75 4.34 3.88 1avfJ1 ALA 236 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 1avfJ1 THR 237 H 0.07 0.23 -0.59 -0.55 8.28 7.44 1avfJ1 THR 237 HA 0.11 0.19 0.90 -0.75 4.39 4.84 1avfJ1 THR 237 HB 0.19 -0.06 0.07 -0.04 4.32 4.48 1avfJ1 THR 237 HG23 0.11 0.01 -0.11 -0.04 1.22 1.19 1avfJ1 GLY 238 H 0.06 0.45 -0.16 -0.55 8.43 8.24 1avfJ1 GLY 238 HA2 0.05 0.01 0.38 -0.51 4.01 3.94 1avfJ1 GLY 238 HA3 0.06 -0.04 0.51 -0.51 4.01 4.03 1avfJ1 ALA 239 H 0.07 0.32 -0.07 -0.55 8.40 8.17 1avfJ1 ALA 239 HA 0.11 0.33 0.71 -0.75 4.34 4.73 1avfJ1 ALA 239 HB3 0.13 -0.07 -0.10 -0.04 1.41 1.32 1avfJ1 GLN 240 H 0.14 0.55 0.20 -0.55 8.47 8.81 1avfJ1 GLN 240 HA 0.09 0.11 0.88 -0.75 4.36 4.69 1avfJ1 GLN 240 HB2 0.06 0.07 -0.18 -0.04 2.15 2.07 1avfJ1 GLN 240 HB3 0.08 -0.07 0.06 -0.04 2.02 2.05 1avfJ1 GLN 240 HG2 0.04 -0.07 -0.10 -0.04 2.40 2.24 1avfJ1 GLN 240 HG3 0.06 0.10 -0.15 -0.04 2.39 2.37 1avfJ1 GLN 240 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 1avfJ1 GLN 240 HE22 0.05 -0.03 0.06 -0.04 7.69 7.73 1avfJ1 GLU 241 H 0.16 0.12 0.09 -0.55 8.60 8.43 1avfJ1 GLU 241 HA 0.28 0.31 0.56 -0.75 4.29 4.68 1avfJ1 GLU 241 HB2 0.45 -0.03 0.04 -0.04 2.09 2.51 1avfJ1 GLU 241 HB3 0.16 -0.04 0.12 -0.04 1.99 2.19 1avfJ1 GLU 241 HG2 0.08 0.22 -0.17 -0.04 2.34 2.42 1avfJ1 GLU 241 HG3 0.08 -0.02 -0.14 -0.04 2.34 2.22 1avfJ1 ASP 242 H 0.03 0.36 0.34 -0.55 8.40 8.59 1avfJ1 ASP 242 HA -0.00 0.23 0.79 -0.75 4.63 4.89 1avfJ1 ASP 242 HB2 -0.02 -0.03 0.20 -0.04 2.71 2.81 1avfJ1 ASP 242 HB3 0.00 0.12 0.12 -0.04 2.70 2.90 1avfJ1 GLU 243 H -0.13 0.17 0.16 -0.55 8.60 8.25 1avfJ1 GLU 243 HA -0.13 0.13 0.31 -0.75 4.29 3.85 1avfJ1 GLU 243 HB2 -0.27 0.05 0.13 -0.04 2.09 1.95 1avfJ1 GLU 243 HB3 -0.18 0.02 0.13 -0.04 1.99 1.92 1avfJ1 GLU 243 HG2 -1.07 -0.00 -0.06 -0.04 2.34 1.16 1avfJ1 GLU 243 HG3 -0.49 0.04 -0.00 -0.04 2.34 1.84 1avfJ1 TYR 244 H -0.07 -0.02 -0.37 -0.55 8.29 7.28 1avfJ1 TYR 244 HA -0.04 0.25 0.80 -0.75 4.56 4.82 1avfJ1 TYR 244 HB2 -0.06 -0.08 -0.02 -0.04 3.06 2.86 1avfJ1 TYR 244 HB3 -0.04 0.07 0.11 -0.04 2.98 3.08 1avfJ1 TYR 244 HD2 -0.05 0.00 -0.01 -0.04 7.15 7.05 1avfJ1 TYR 244 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.76 1avfJ1 GLY 245 H -0.03 0.50 -0.19 -0.55 8.43 8.17 1avfJ1 GLY 245 HA2 -0.08 0.03 0.27 -0.51 4.01 3.72 1avfJ1 GLY 245 HA3 -0.08 0.15 0.57 -0.51 4.01 4.15 1avfJ1 GLN 246 H -0.05 -0.09 -0.16 -0.55 8.47 7.62 1avfJ1 GLN 246 HA -0.31 0.23 0.62 -0.75 4.36 4.15 1avfJ1 GLN 246 HB2 0.01 -0.11 0.00 -0.04 2.15 2.01 1avfJ1 GLN 246 HB3 0.05 0.05 -0.08 -0.04 2.02 2.00 1avfJ1 GLN 246 HG2 0.01 0.11 -0.11 -0.04 2.40 2.37 1avfJ1 GLN 246 HG3 0.05 -0.07 -0.18 -0.04 2.39 2.15 1avfJ1 GLN 246 HE21 -0.22 0.05 -0.07 -0.04 6.97 6.69 1avfJ1 GLN 246 HE22 0.02 -0.14 -0.04 -0.04 7.69 7.48 1avfJ1 PHE 247 H -0.12 0.27 0.12 -0.55 8.34 8.06 1avfJ1 PHE 247 HA 0.07 0.16 0.67 -0.75 4.62 4.78 1avfJ1 PHE 247 HB2 0.11 0.05 0.30 -0.04 3.15 3.57 1avfJ1 PHE 247 HB3 0.09 0.01 0.04 -0.04 3.06 3.16 1avfJ1 PHE 247 HD2 0.07 0.06 -0.10 -0.04 7.28 7.27 1avfJ1 PHE 247 HE2 0.04 -0.05 -0.09 -0.04 7.38 7.25 1avfJ1 PHE 247 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.25 1avfJ1 LEU 248 H 0.16 0.40 0.07 -0.55 8.37 8.45 1avfJ1 LEU 248 HA 0.18 0.26 0.74 -0.75 4.35 4.77 1avfJ1 LEU 248 HB2 0.09 0.04 0.13 -0.04 1.64 1.85 1avfJ1 LEU 248 HB3 0.10 0.01 0.10 -0.04 1.64 1.80 1avfJ1 LEU 248 HG 0.05 0.02 0.04 -0.04 1.64 1.71 1avfJ1 LEU 248 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1avfJ1 LEU 248 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.77 1avfJ1 VAL 249 H 0.14 0.63 0.31 -0.55 8.24 8.77 1avfJ1 VAL 249 HA 0.10 0.21 0.57 -0.75 4.13 4.25 1avfJ1 VAL 249 HB 0.10 0.06 -0.02 -0.04 2.12 2.22 1avfJ1 VAL 249 HG13 0.14 0.04 -0.36 -0.04 0.97 0.75 1avfJ1 VAL 249 HG23 0.12 -0.03 -0.30 -0.04 0.95 0.70 1avfJ1 ASN 250 H 0.07 0.23 0.11 -0.55 8.53 8.39 1avfJ1 ASN 250 HA 0.06 0.05 0.60 -0.75 4.76 4.72 1avfJ1 ASN 250 HB2 0.05 0.11 0.15 -0.04 2.88 3.15 1avfJ1 ASN 250 HB3 0.04 -0.04 0.07 -0.04 2.79 2.83 1avfJ1 ASN 250 HD21 0.03 0.02 0.05 -0.04 7.03 7.09 1avfJ1 ASN 250 HD22 0.04 0.06 0.05 -0.04 7.74 7.85 1avfJ1 CYS 251 H 0.06 0.15 0.24 -0.55 8.50 8.39 1avfJ1 CYS 251 HA 0.04 0.17 0.45 -0.75 4.58 4.48 1avfJ1 CYS 251 HB2 0.03 -0.01 0.13 -0.04 2.97 3.08 1avfJ1 CYS 251 HB3 0.02 0.05 0.04 -0.04 2.97 3.04 1avfJ1 ASN 252 H 0.03 0.06 -0.12 -0.55 8.53 7.95 1avfJ1 ASN 252 HA 0.01 0.10 0.27 -0.75 4.76 4.39 1avfJ1 ASN 252 HB2 0.02 -0.05 0.10 -0.04 2.88 2.91 1avfJ1 ASN 252 HB3 0.02 0.05 -0.06 -0.04 2.79 2.76 1avfJ1 ASN 252 HD21 0.01 0.01 0.05 -0.04 7.03 7.05 1avfJ1 ASN 252 HD22 0.01 0.02 0.24 -0.04 7.74 7.97 1avfJ1 SER 253 H 0.03 0.22 -0.66 -0.55 8.46 7.51 1avfJ1 SER 253 HA 0.02 0.17 0.71 -0.75 4.49 4.64 1avfJ1 SER 253 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1avfJ1 SER 253 HB3 0.03 -0.06 -0.02 -0.04 3.93 3.83 1avfJ1 ILE 254 H 0.01 0.36 -0.20 -0.55 8.25 7.87 1avfJ1 ILE 254 HA -0.00 0.07 0.28 -0.75 4.18 3.78 1avfJ1 ILE 254 HB -0.02 0.01 0.09 -0.04 1.89 1.93 1avfJ1 ILE 254 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 1avfJ1 ILE 254 HG13 0.02 0.04 0.10 -0.04 1.21 1.33 1avfJ1 ILE 254 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 1avfJ1 ILE 254 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1avfJ1 GLN 255 H -0.01 0.14 -0.14 -0.55 8.47 7.91 1avfJ1 GLN 255 HA -0.03 0.04 0.35 -0.75 4.36 3.96 1avfJ1 GLN 255 HB2 -0.01 0.02 0.00 -0.04 2.15 2.13 1avfJ1 GLN 255 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1avfJ1 GLN 255 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.36 1avfJ1 GLN 255 HG3 -0.01 0.01 0.02 -0.04 2.39 2.36 1avfJ1 GLN 255 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 1avfJ1 GLN 255 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 1avfJ1 ASN 256 H 0.00 0.33 -0.32 -0.55 8.53 8.00 1avfJ1 ASN 256 HA 0.00 0.18 0.98 -0.75 4.76 5.17 1avfJ1 ASN 256 HB2 0.01 0.05 0.09 -0.04 2.88 2.99 1avfJ1 ASN 256 HB3 0.01 -0.03 0.16 -0.04 2.79 2.88 1avfJ1 ASN 256 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1avfJ1 ASN 256 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1avfJ1 LEU 257 H 0.01 0.36 -0.13 -0.55 8.37 8.07 1avfJ1 LEU 257 HA 0.06 0.11 0.55 -0.75 4.35 4.31 1avfJ1 LEU 257 HB2 0.04 -0.00 0.13 -0.04 1.64 1.76 1avfJ1 LEU 257 HB3 0.18 0.02 0.13 -0.04 1.64 1.92 1avfJ1 LEU 257 HG 0.04 0.00 -0.13 -0.04 1.64 1.51 1avfJ1 LEU 257 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.95 1avfJ1 LEU 257 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1avfJ1 PRO 258 HA 0.03 0.10 0.57 -0.51 4.44 4.63 1avfJ1 PRO 258 HB2 -0.02 -0.10 0.02 -0.04 2.28 2.14 1avfJ1 PRO 258 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1avfJ1 PRO 258 HG2 0.07 -0.06 -0.11 -0.04 2.03 1.89 1avfJ1 PRO 258 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 1avfJ1 PRO 258 HD2 0.14 0.02 0.21 -0.04 3.68 4.02 1avfJ1 PRO 258 HD3 0.06 0.24 0.29 -0.04 3.65 4.20 1avfJ1 SER 259 H -0.00 0.01 0.21 -0.55 8.46 8.14 1avfJ1 SER 259 HA 0.18 0.29 0.81 -0.75 4.49 5.02 1avfJ1 SER 259 HB2 -0.03 -0.14 0.08 -0.04 3.95 3.82 1avfJ1 SER 259 HB3 0.01 -0.03 -0.16 -0.04 3.93 3.71 1avfJ1 LEU 260 H 0.18 0.68 0.27 -0.55 8.37 8.96 1avfJ1 LEU 260 HA -0.34 0.18 0.89 -0.75 4.35 4.33 1avfJ1 LEU 260 HB2 0.11 0.04 0.13 -0.04 1.64 1.88 1avfJ1 LEU 260 HB3 0.13 -0.04 -0.00 -0.04 1.64 1.68 1avfJ1 LEU 260 HG -0.33 0.11 -0.09 -0.04 1.64 1.29 1avfJ1 LEU 260 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.56 1avfJ1 LEU 260 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.62 1avfJ1 THR 261 H -0.65 0.63 0.28 -0.55 8.28 8.00 1avfJ1 THR 261 HA -0.02 0.40 1.10 -0.75 4.39 5.11 1avfJ1 THR 261 HB -0.26 -0.11 -0.07 -0.04 4.32 3.84 1avfJ1 THR 261 HG23 -0.07 0.02 -0.41 -0.04 1.22 0.72 1avfJ1 PHE 262 H 0.24 0.65 0.17 -0.55 8.34 8.84 1avfJ1 PHE 262 HA -0.04 0.17 0.95 -0.75 4.62 4.95 1avfJ1 PHE 262 HB2 0.06 0.10 0.10 -0.04 3.15 3.37 1avfJ1 PHE 262 HB3 -0.12 -0.02 -0.09 -0.04 3.06 2.79 1avfJ1 PHE 262 HD2 -0.12 0.09 -0.10 -0.04 7.28 7.11 1avfJ1 PHE 262 HE2 -0.90 0.01 -0.15 -0.04 7.38 6.30 1avfJ1 PHE 262 HZ -0.34 -0.02 -0.15 -0.04 7.32 6.77 1avfJ1 ILE 263 H 0.05 0.52 0.26 -0.55 8.25 8.53 1avfJ1 ILE 263 HA 0.08 0.41 0.97 -0.75 4.18 4.89 1avfJ1 ILE 263 HB -0.00 -0.13 0.14 -0.04 1.89 1.86 1avfJ1 ILE 263 HG12 -0.05 0.06 -0.23 -0.04 1.49 1.22 1avfJ1 ILE 263 HG13 -0.08 -0.02 -0.42 -0.04 1.21 0.65 1avfJ1 ILE 263 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 1avfJ1 ILE 263 HD13 -0.07 -0.00 -0.21 -0.04 0.88 0.56 1avfJ1 ILE 264 H 0.24 0.80 0.19 -0.55 8.25 8.92 1avfJ1 ILE 264 HA 0.09 0.02 0.97 -0.75 4.18 4.52 1avfJ1 ILE 264 HB 0.19 0.07 0.01 -0.04 1.89 2.12 1avfJ1 ILE 264 HG12 0.01 0.14 -0.03 -0.04 1.49 1.57 1avfJ1 ILE 264 HG13 0.10 -0.17 -0.68 -0.04 1.21 0.41 1avfJ1 ILE 264 HG23 0.08 0.07 -0.10 -0.04 0.93 0.94 1avfJ1 ILE 264 HD13 -0.25 0.01 -0.17 -0.04 0.88 0.42 1avfJ1 ASN 265 H 0.08 0.16 0.12 -0.55 8.53 8.34 1avfJ1 ASN 265 HA 0.08 0.02 0.36 -0.75 4.76 4.47 1avfJ1 ASN 265 HB2 0.11 -0.05 0.01 -0.04 2.88 2.91 1avfJ1 ASN 265 HB3 0.15 0.16 -0.08 -0.04 2.79 2.98 1avfJ1 ASN 265 HD21 0.13 -0.09 0.12 -0.04 7.03 7.15 1avfJ1 ASN 265 HD22 0.18 0.52 0.26 -0.04 7.74 8.65 1avfJ1 GLY 266 H 0.05 -0.03 -0.34 -0.55 8.43 7.57 1avfJ1 GLY 266 HA2 0.01 -0.05 0.19 -0.51 4.01 3.65 1avfJ1 GLY 266 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 1avfJ1 VAL 267 H 0.05 0.45 -0.32 -0.55 8.24 7.87 1avfJ1 VAL 267 HA -0.23 0.13 0.87 -0.75 4.13 4.15 1avfJ1 VAL 267 HB -0.04 0.05 0.01 -0.04 2.12 2.10 1avfJ1 VAL 267 HG13 -1.15 0.03 -0.00 -0.04 0.97 -0.20 1avfJ1 VAL 267 HG23 -0.05 0.05 -0.14 -0.04 0.95 0.77 1avfJ1 GLU 268 H -0.37 0.17 0.14 -0.55 8.60 7.99 1avfJ1 GLU 268 HA -0.11 0.17 0.89 -0.75 4.29 4.50 1avfJ1 GLU 268 HB2 -0.21 0.01 0.09 -0.04 2.09 1.94 1avfJ1 GLU 268 HB3 -0.14 0.00 -0.11 -0.04 1.99 1.70 1avfJ1 GLU 268 HG2 -0.10 -0.02 -0.16 -0.04 2.34 2.02 1avfJ1 GLU 268 HG3 -0.12 -0.01 -0.16 -0.04 2.34 2.01 1avfJ1 PHE 269 H 0.10 0.64 0.18 -0.55 8.34 8.71 1avfJ1 PHE 269 HA -0.13 0.21 0.87 -0.75 4.62 4.81 1avfJ1 PHE 269 HB2 -0.02 -0.10 0.17 -0.04 3.15 3.16 1avfJ1 PHE 269 HB3 -0.66 0.08 0.08 -0.04 3.06 2.51 1avfJ1 PHE 269 HD2 -0.79 0.04 -0.15 -0.04 7.28 6.34 1avfJ1 PHE 269 HE2 -0.02 0.04 -0.15 -0.04 7.38 7.20 1avfJ1 PHE 269 HZ 0.05 0.00 -0.07 -0.04 7.32 7.27 1avfJ1 PRO 270 HA 0.06 0.06 0.57 -0.51 4.44 4.62 1avfJ1 PRO 270 HB2 0.04 0.01 -0.13 -0.04 2.28 2.16 1avfJ1 PRO 270 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.88 1avfJ1 PRO 270 HG2 0.09 0.09 -0.05 -0.04 2.03 2.12 1avfJ1 PRO 270 HG3 -0.00 0.02 -0.03 -0.04 2.03 1.98 1avfJ1 PRO 270 HD2 0.00 0.22 0.08 -0.04 3.68 3.94 1avfJ1 PRO 270 HD3 -0.07 0.02 -0.23 -0.04 3.65 3.33 1avfJ1 LEU 271 H 0.12 0.13 -0.02 -0.55 8.37 8.05 1avfJ1 LEU 271 HA 0.13 0.18 0.68 -0.75 4.35 4.58 1avfJ1 LEU 271 HB2 0.30 0.15 0.00 -0.04 1.64 2.06 1avfJ1 LEU 271 HB3 0.38 -0.14 0.18 -0.04 1.64 2.02 1avfJ1 LEU 271 HG 0.25 0.08 -0.12 -0.04 1.64 1.82 1avfJ1 LEU 271 HD13 0.07 0.03 0.00 -0.04 0.93 0.98 1avfJ1 LEU 271 HD23 0.49 -0.05 -0.10 -0.04 0.89 1.19 1avfJ1 PRO 272 HA 0.05 0.12 0.61 -0.51 4.44 4.70 1avfJ1 PRO 272 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.21 1avfJ1 PRO 272 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1avfJ1 PRO 272 HG2 -0.04 -0.07 -0.00 -0.04 2.03 1.88 1avfJ1 PRO 272 HG3 -0.03 0.10 0.02 -0.04 2.03 2.07 1avfJ1 PRO 272 HD2 0.01 0.22 0.14 -0.04 3.68 4.00 1avfJ1 PRO 272 HD3 0.02 0.10 -0.05 -0.04 3.65 3.68 1avfJ1 PRO 273 HA -1.38 0.04 0.33 -0.51 4.44 2.92 1avfJ1 PRO 273 HB2 -0.16 -0.08 0.03 -0.04 2.28 2.03 1avfJ1 PRO 273 HB3 -0.23 0.02 0.11 -0.04 2.02 1.88 1avfJ1 PRO 273 HG2 -0.05 0.22 0.07 -0.04 2.03 2.23 1avfJ1 PRO 273 HG3 -0.03 0.12 -0.15 -0.04 2.03 1.92 1avfJ1 PRO 273 HD2 -0.06 0.04 0.14 -0.04 3.68 3.76 1avfJ1 PRO 273 HD3 0.01 0.08 -0.00 -0.04 3.65 3.70 1avfJ1 SER 274 H -0.14 0.11 -0.24 -0.55 8.46 7.65 1avfJ1 SER 274 HA -0.11 0.04 0.33 -0.75 4.49 4.00 1avfJ1 SER 274 HB2 -0.06 0.06 0.06 -0.04 3.95 3.97 1avfJ1 SER 274 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.84 1avfJ1 SER 275 H -0.12 0.50 -0.50 -0.55 8.46 7.79 1avfJ1 SER 275 HA -0.02 0.20 0.76 -0.75 4.49 4.68 1avfJ1 SER 275 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 1avfJ1 SER 275 HB3 0.03 0.01 0.05 -0.04 3.93 3.98 1avfJ1 TYR 276 H -0.25 0.35 -0.03 -0.55 8.29 7.80 1avfJ1 TYR 276 HA 0.10 0.21 0.89 -0.75 4.56 5.00 1avfJ1 TYR 276 HB2 0.17 -0.13 0.07 -0.04 3.06 3.12 1avfJ1 TYR 276 HB3 0.15 0.03 -0.13 -0.04 2.98 2.99 1avfJ1 TYR 276 HD2 0.12 -0.06 -0.26 -0.04 7.15 6.90 1avfJ1 TYR 276 HE2 0.08 0.02 -0.01 -0.04 6.85 6.90 1avfJ1 ILE 277 H -0.18 0.55 0.16 -0.55 8.25 8.23 1avfJ1 ILE 277 HA 0.16 0.09 0.84 -0.75 4.18 4.51 1avfJ1 ILE 277 HB -0.09 0.02 0.06 -0.04 1.89 1.84 1avfJ1 ILE 277 HG12 -0.45 0.04 0.07 -0.04 1.49 1.11 1avfJ1 ILE 277 HG13 -0.08 -0.05 -0.03 -0.04 1.21 1.01 1avfJ1 ILE 277 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1avfJ1 ILE 277 HD13 0.26 -0.01 -0.11 -0.04 0.88 0.97 1avfJ1 LEU 278 H 0.10 0.55 0.35 -0.55 8.37 8.82 1avfJ1 LEU 278 HA 0.03 0.23 0.80 -0.75 4.35 4.65 1avfJ1 LEU 278 HB2 0.06 -0.11 -0.02 -0.04 1.64 1.52 1avfJ1 LEU 278 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 1avfJ1 LEU 278 HG 0.13 0.03 -0.09 -0.04 1.64 1.66 1avfJ1 LEU 278 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 1avfJ1 LEU 278 HD23 0.09 0.04 -0.27 -0.04 0.89 0.71 1avfJ1 SER 279 H -0.02 0.31 0.11 -0.55 8.46 8.31 1avfJ1 SER 279 HA -0.07 0.13 0.97 -0.75 4.49 4.76 1avfJ1 SER 279 HB2 -0.03 0.07 0.00 -0.04 3.95 3.95 1avfJ1 SER 279 HB3 -0.04 0.08 0.20 -0.04 3.93 4.12 1avfJ1 ASN 280 H -0.33 0.53 0.21 -0.55 8.53 8.39 1avfJ1 ASN 280 HA -0.19 0.15 0.59 -0.75 4.76 4.56 1avfJ1 ASN 280 HB2 -1.60 -0.01 -0.04 -0.04 2.88 1.19 1avfJ1 ASN 280 HB3 -0.40 0.02 0.09 -0.04 2.79 2.47 1avfJ1 ASN 280 HD21 0.04 -0.02 -0.12 -0.04 7.03 6.89 1avfJ1 ASN 280 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.66 1avfJ1 ASN 281 H -0.21 -0.00 -0.35 -0.55 8.53 7.42 1avfJ1 ASN 281 HA -0.08 -0.05 0.31 -0.75 4.76 4.18 1avfJ1 GLY 282 H -0.03 0.13 0.04 -0.55 8.43 8.02 1avfJ1 GLY 282 HA2 0.05 0.01 0.36 -0.51 4.01 3.92 1avfJ1 GLY 282 HA3 0.09 0.23 0.75 -0.51 4.01 4.58 1avfJ1 TYR 283 H -0.22 0.17 -0.43 -0.55 8.29 7.27 1avfJ1 TYR 283 HA 0.02 0.11 0.74 -0.75 4.56 4.68 1avfJ1 TYR 283 HB2 0.04 0.03 0.06 -0.04 3.06 3.15 1avfJ1 TYR 283 HB3 0.03 0.08 -0.24 -0.04 2.98 2.81 1avfJ1 TYR 283 HD2 0.02 0.05 -0.33 -0.04 7.15 6.84 1avfJ1 TYR 283 HE2 -0.00 0.03 -0.13 -0.04 6.85 6.71 1avfJ1 CYS 284 H 0.19 0.26 0.26 -0.55 8.50 8.66 1avfJ1 CYS 284 HA 0.01 0.26 1.09 -0.75 4.58 5.18 1avfJ1 CYS 284 HB2 0.09 0.14 -0.02 -0.04 2.97 3.14 1avfJ1 CYS 284 HB3 0.06 0.12 -0.04 -0.04 2.97 3.07 1avfJ1 THR 285 H 0.10 0.66 0.38 -0.55 8.28 8.86 1avfJ1 THR 285 HA 0.19 0.24 0.94 -0.75 4.39 5.01 1avfJ1 THR 285 HB 0.16 -0.05 -0.08 -0.04 4.32 4.31 1avfJ1 THR 285 HG23 0.29 -0.03 -0.39 -0.04 1.22 1.05 1avfJ1 VAL 286 H 0.27 0.60 0.32 -0.55 8.24 8.89 1avfJ1 VAL 286 HA 0.31 0.13 0.69 -0.75 4.13 4.50 1avfJ1 VAL 286 HB 0.32 -0.08 0.18 -0.04 2.12 2.50 1avfJ1 VAL 286 HG13 0.21 -0.00 -0.11 -0.04 0.97 1.02 1avfJ1 VAL 286 HG23 0.23 0.06 -0.06 -0.04 0.95 1.13 1avfJ1 GLY 287 H 0.30 0.76 0.30 -0.55 8.43 9.25 1avfJ1 GLY 287 HA2 0.18 0.03 0.47 -0.51 4.01 4.19 1avfJ1 GLY 287 HA3 0.21 0.12 0.46 -0.51 4.01 4.29 1avfJ1 VAL 288 H 0.29 0.54 -0.22 -0.55 8.24 8.30 1avfJ1 VAL 288 HA 0.21 0.27 1.08 -0.75 4.13 4.93 1avfJ1 VAL 288 HB 0.16 -0.03 0.03 -0.04 2.12 2.24 1avfJ1 VAL 288 HG13 0.18 -0.02 -0.16 -0.04 0.97 0.93 1avfJ1 VAL 288 HG23 0.20 -0.02 -0.16 -0.04 0.95 0.92 1avfJ1 GLU 289 H 0.17 0.59 0.38 -0.55 8.60 9.19 1avfJ1 GLU 289 HA 0.36 0.16 0.53 -0.75 4.29 4.60 1avfJ1 GLU 289 HB2 0.13 0.05 0.17 -0.04 2.09 2.40 1avfJ1 GLU 289 HB3 0.13 0.03 -0.11 -0.04 1.99 2.00 1avfJ1 GLU 289 HG2 0.12 -0.08 -0.10 -0.04 2.34 2.23 1avfJ1 GLU 289 HG3 0.11 0.16 -0.17 -0.04 2.34 2.39 1avfJ1 PRO 290 HA -0.07 0.37 0.81 -0.51 4.44 5.04 1avfJ1 PRO 290 HB2 -0.21 0.01 0.03 -0.04 2.28 2.06 1avfJ1 PRO 290 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.98 1avfJ1 PRO 290 HG2 0.24 0.01 0.07 -0.04 2.03 2.30 1avfJ1 PRO 290 HG3 0.15 0.05 0.07 -0.04 2.03 2.26 1avfJ1 PRO 290 HD2 0.22 0.13 0.24 -0.04 3.68 4.24 1avfJ1 PRO 290 HD3 0.35 0.14 0.11 -0.04 3.65 4.22 1avfJ1 THR 291 H -0.16 0.44 0.23 -0.55 8.28 8.25 1avfJ1 THR 291 HA 0.11 0.19 0.87 -0.75 4.39 4.81 1avfJ1 THR 291 HB -0.01 0.04 -0.09 -0.04 4.32 4.22 1avfJ1 THR 291 HG23 -0.16 0.07 -0.22 -0.04 1.22 0.87 1avfJ1 TYR 292 H 0.28 0.16 0.12 -0.55 8.29 8.29 1avfJ1 TYR 292 HA -0.10 0.17 0.93 -0.75 4.56 4.81 1avfJ1 TYR 292 HB2 -0.05 -0.01 0.04 -0.04 3.06 3.00 1avfJ1 TYR 292 HB3 -0.06 0.02 0.13 -0.04 2.98 3.03 1avfJ1 TYR 292 HD2 -0.05 -0.06 -0.12 -0.04 7.15 6.88 1avfJ1 TYR 292 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1avfJ1 LEU 293 H 0.02 -0.07 -0.10 -0.55 8.37 7.68 1avfJ1 LEU 293 HA 0.01 0.03 0.37 -0.75 4.35 4.00 1avfJ1 LEU 293 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.53 1avfJ1 LEU 293 HB3 -0.03 0.18 -0.05 -0.04 1.64 1.70 1avfJ1 LEU 293 HG -0.01 0.04 0.02 -0.04 1.64 1.65 1avfJ1 LEU 293 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1avfJ1 LEU 293 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1avfJ1 SER 294 H -0.01 0.07 0.14 -0.55 8.46 8.12 1avfJ1 SER 294 HA -0.06 0.18 0.81 -0.75 4.49 4.67 1avfJ1 SER 294 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1avfJ1 SER 294 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1avfJ1 SER 295 H -0.05 0.07 0.09 -0.55 8.46 8.02 1avfJ1 SER 295 HA -0.01 0.23 0.47 -0.75 4.49 4.42 1avfJ1 SER 295 HB2 -0.00 0.05 -0.98 -0.04 3.95 2.98 1avfJ1 SER 295 HB3 -0.05 -0.03 -0.11 -0.04 3.93 3.70 1avfJ1 GLN 296 H 0.03 0.74 0.18 -0.55 8.47 8.87 1avfJ1 GLN 296 HA 0.02 0.11 0.84 -0.75 4.36 4.57 1avfJ1 GLN 296 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 1avfJ1 GLN 296 HB3 0.03 0.01 -0.02 -0.04 2.02 2.00 1avfJ1 GLN 296 HG2 0.02 0.03 -0.21 -0.04 2.40 2.20 1avfJ1 GLN 296 HG3 0.02 0.07 -0.12 -0.04 2.39 2.31 1avfJ1 GLN 296 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.83 1avfJ1 GLN 296 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 1avfJ1 ASN 297 H 0.01 0.20 0.08 -0.55 8.53 8.28 1avfJ1 ASN 297 HA 0.02 0.03 0.30 -0.75 4.76 4.35 1avfJ1 ASN 297 HB2 0.03 0.22 -0.09 -0.04 2.88 3.00 1avfJ1 ASN 297 HB3 0.02 0.03 0.23 -0.04 2.79 3.03 1avfJ1 ASN 297 HD21 0.01 0.00 -0.06 -0.04 7.03 6.95 1avfJ1 ASN 297 HD22 0.02 0.05 -0.17 -0.04 7.74 7.60 1avfJ1 GLY 298 H 0.01 0.03 -0.47 -0.55 8.43 7.46 1avfJ1 GLY 298 HA2 0.01 -0.05 0.14 -0.51 4.01 3.60 1avfJ1 GLY 298 HA3 0.03 0.16 0.42 -0.51 4.01 4.10 1avfJ1 GLN 299 H 0.04 0.24 -0.69 -0.55 8.47 7.51 1avfJ1 GLN 299 HA 0.09 0.35 0.73 -0.75 4.36 4.78 1avfJ1 GLN 299 HB2 0.07 -0.02 0.08 -0.04 2.15 2.23 1avfJ1 GLN 299 HB3 0.11 -0.06 -0.19 -0.04 2.02 1.84 1avfJ1 GLN 299 HG2 0.08 0.22 -0.26 -0.04 2.40 2.40 1avfJ1 GLN 299 HG3 0.06 0.05 -0.12 -0.04 2.39 2.34 1avfJ1 GLN 299 HE21 0.06 -0.11 -0.02 -0.04 6.97 6.86 1avfJ1 GLN 299 HE22 0.05 0.05 0.01 -0.04 7.69 7.76 1avfJ1 PRO 300 HA -0.03 -0.03 0.46 -0.51 4.44 4.33 1avfJ1 PRO 300 HB2 0.22 -0.01 0.04 -0.04 2.28 2.50 1avfJ1 PRO 300 HB3 -0.12 -0.06 0.10 -0.04 2.02 1.91 1avfJ1 PRO 300 HG2 0.33 0.21 0.18 -0.04 2.03 2.71 1avfJ1 PRO 300 HG3 0.03 -0.03 0.08 -0.04 2.03 2.08 1avfJ1 PRO 300 HD2 0.23 0.19 0.36 -0.04 3.68 4.42 1avfJ1 PRO 300 HD3 0.13 0.32 0.38 -0.04 3.65 4.43 1avfJ1 LEU 301 H -0.08 0.13 0.08 -0.55 8.37 7.95 1avfJ1 LEU 301 HA 0.18 0.36 1.13 -0.75 4.35 5.26 1avfJ1 LEU 301 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 1avfJ1 LEU 301 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 1avfJ1 LEU 301 HG 0.02 -0.03 -0.40 -0.04 1.64 1.19 1avfJ1 LEU 301 HD13 0.04 0.04 -0.23 -0.04 0.93 0.74 1avfJ1 LEU 301 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.67 1avfJ1 TRP 302 H 0.44 0.89 0.49 -0.55 7.97 9.24 1avfJ1 TRP 302 HA -0.00 0.27 1.01 -0.75 4.62 5.14 1avfJ1 TRP 302 HB2 -0.03 -0.08 -0.00 -0.04 3.23 3.08 1avfJ1 TRP 302 HB3 0.00 0.09 0.05 -0.04 3.23 3.33 1avfJ1 TRP 302 HD1 0.08 0.11 -0.20 -0.04 7.22 7.17 1avfJ1 TRP 302 HE1 0.15 0.02 -0.18 -0.04 10.20 10.15 1avfJ1 TRP 302 HE3 0.12 0.08 -0.17 -0.04 7.59 7.58 1avfJ1 TRP 302 HZ2 -0.03 -0.07 -0.12 -0.04 7.44 7.19 1avfJ1 TRP 302 HZ3 -0.25 0.02 -0.15 -0.04 7.13 6.71 1avfJ1 TRP 302 HH2 -1.61 -0.00 -0.11 -0.04 7.19 5.43 1avfJ1 ILE 303 H 0.18 0.47 0.25 -0.55 8.25 8.60 1avfJ1 ILE 303 HA 0.06 0.18 1.14 -0.75 4.18 4.80 1avfJ1 ILE 303 HB 0.08 -0.05 0.16 -0.04 1.89 2.04 1avfJ1 ILE 303 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1avfJ1 ILE 303 HG13 0.04 -0.03 -0.34 -0.04 1.21 0.83 1avfJ1 ILE 303 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 1avfJ1 ILE 303 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 1avfJ1 LEU 304 H -0.04 0.46 0.14 -0.55 8.37 8.38 1avfJ1 LEU 304 HA -0.09 0.07 0.88 -0.75 4.35 4.45 1avfJ1 LEU 304 HB2 -0.25 -0.06 0.19 -0.04 1.64 1.48 1avfJ1 LEU 304 HB3 -0.66 0.07 0.07 -0.04 1.64 1.08 1avfJ1 LEU 304 HG -0.38 -0.06 -0.16 -0.04 1.64 0.99 1avfJ1 LEU 304 HD13 -1.23 0.01 -0.13 -0.04 0.93 -0.45 1avfJ1 LEU 304 HD23 -0.96 0.01 -0.16 -0.04 0.89 -0.25 1avfJ1 GLY 305 H 0.11 0.24 0.12 -0.55 8.43 8.35 1avfJ1 GLY 305 HA2 0.13 0.27 0.65 -0.51 4.01 4.54 1avfJ1 GLY 305 HA3 0.13 0.11 0.06 -0.51 4.01 3.80 1avfJ1 ASP 306 H 0.14 0.47 0.35 -0.55 8.40 8.81 1avfJ1 ASP 306 HA 0.10 -0.01 0.34 -0.75 4.63 4.31 1avfJ1 ASP 306 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 1avfJ1 ASP 306 HB3 0.03 -0.04 0.07 -0.04 2.70 2.72 1avfJ1 VAL 307 H 0.15 0.19 -0.43 -0.55 8.24 7.61 1avfJ1 VAL 307 HA 0.11 0.14 0.39 -0.75 4.13 4.02 1avfJ1 VAL 307 HB 0.19 -0.16 0.02 -0.04 2.12 2.13 1avfJ1 VAL 307 HG13 0.22 0.06 -0.04 -0.04 0.97 1.18 1avfJ1 VAL 307 HG23 0.16 0.07 0.08 -0.04 0.95 1.22 1avfJ1 PHE 308 H 0.26 0.17 -0.17 -0.55 8.34 8.04 1avfJ1 PHE 308 HA 0.09 0.14 0.42 -0.75 4.62 4.51 1avfJ1 PHE 308 HB2 -0.03 -0.10 0.07 -0.04 3.15 3.05 1avfJ1 PHE 308 HB3 -0.04 0.10 0.03 -0.04 3.06 3.10 1avfJ1 PHE 308 HD2 -0.14 0.02 -0.18 -0.04 7.28 6.94 1avfJ1 PHE 308 HE2 -1.06 0.03 -0.08 -0.04 7.38 6.23 1avfJ1 PHE 308 HZ -1.31 -0.01 -0.08 -0.04 7.32 5.88 1avfJ1 LEU 309 H 0.20 0.31 -0.13 -0.55 8.37 8.21 1avfJ1 LEU 309 HA 0.14 0.17 0.39 -0.75 4.35 4.30 1avfJ1 LEU 309 HB2 0.05 -0.02 -0.00 -0.04 1.64 1.62 1avfJ1 LEU 309 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 1avfJ1 LEU 309 HG 0.21 0.16 -0.19 -0.04 1.64 1.79 1avfJ1 LEU 309 HD13 0.16 -0.04 -0.18 -0.04 0.93 0.82 1avfJ1 LEU 309 HD23 0.34 -0.01 -0.06 -0.04 0.89 1.11 1avfJ1 ARG 310 H -0.02 0.45 -0.40 -0.55 8.46 7.94 1avfJ1 ARG 310 HA -0.17 0.08 0.39 -0.75 4.34 3.88 1avfJ1 ARG 310 HB2 -0.03 0.13 0.09 -0.04 1.90 2.05 1avfJ1 ARG 310 HB3 -0.07 0.00 0.01 -0.04 1.80 1.70 1avfJ1 ARG 310 HG2 -0.13 -0.03 -0.10 -0.04 1.67 1.37 1avfJ1 ARG 310 HG3 -0.04 0.03 0.04 -0.04 1.67 1.66 1avfJ1 ARG 310 HD2 0.01 0.04 0.00 -0.04 3.22 3.24 1avfJ1 ARG 310 HD3 0.12 0.02 -0.02 -0.04 3.22 3.31 1avfJ1 SER 311 H -0.19 0.40 -0.40 -0.55 8.46 7.72 1avfJ1 SER 311 HA -0.28 0.16 0.96 -0.75 4.49 4.58 1avfJ1 SER 311 HB2 -0.54 0.13 0.16 -0.04 3.95 3.66 1avfJ1 SER 311 HB3 -0.84 -0.11 0.08 -0.04 3.93 3.02 1avfJ1 TYR 312 H -0.19 0.30 0.06 -0.55 8.29 7.91 1avfJ1 TYR 312 HA 0.02 0.16 1.22 -0.75 4.56 5.20 1avfJ1 TYR 312 HB2 -0.43 -0.06 0.06 -0.04 3.06 2.59 1avfJ1 TYR 312 HB3 0.00 -0.06 0.00 -0.04 2.98 2.89 1avfJ1 TYR 312 HD2 -0.74 0.01 -0.23 -0.04 7.15 6.15 1avfJ1 TYR 312 HE2 -0.14 0.03 -0.04 -0.04 6.85 6.66 1avfJ1 TYR 313 H 0.29 0.33 0.19 -0.55 8.29 8.54 1avfJ1 TYR 313 HA 0.11 0.14 0.62 -0.75 4.56 4.68 1avfJ1 TYR 313 HB2 0.18 0.11 0.09 -0.04 3.06 3.40 1avfJ1 TYR 313 HB3 0.01 -0.07 0.02 -0.04 2.98 2.90 1avfJ1 TYR 313 HD2 -0.12 0.01 -0.16 -0.04 7.15 6.83 1avfJ1 TYR 313 HE2 -0.10 -0.07 -0.24 -0.04 6.85 6.39 1avfJ1 SER 314 H -0.26 0.39 0.44 -0.55 8.46 8.48 1avfJ1 SER 314 HA -0.34 0.47 1.22 -0.75 4.49 5.08 1avfJ1 SER 314 HB2 -0.73 -0.10 0.03 -0.04 3.95 3.11 1avfJ1 SER 314 HB3 0.11 0.07 0.06 -0.04 3.93 4.12 1avfJ1 VAL 315 H -0.83 0.62 0.38 -0.55 8.24 7.86 1avfJ1 VAL 315 HA -0.49 0.23 1.04 -0.75 4.13 4.16 1avfJ1 VAL 315 HB -0.64 -0.10 0.06 -0.04 2.12 1.40 1avfJ1 VAL 315 HG13 0.09 0.00 -0.25 -0.04 0.97 0.77 1avfJ1 VAL 315 HG23 -0.44 0.03 -0.34 -0.04 0.95 0.15 1avfJ1 TYR 316 H -0.55 0.77 0.34 -0.55 8.29 8.30 1avfJ1 TYR 316 HA -1.00 0.18 0.97 -0.75 4.56 3.96 1avfJ1 TYR 316 HB2 -2.56 -0.06 0.24 -0.04 3.06 0.64 1avfJ1 TYR 316 HB3 -3.22 0.02 0.06 -0.04 2.98 -0.21 1avfJ1 TYR 316 HD2 -1.63 0.10 -0.03 -0.04 7.15 5.55 1avfJ1 TYR 316 HE2 -0.27 0.04 -0.05 -0.04 6.85 6.53 1avfJ1 ASP 317 H -0.06 0.68 0.30 -0.55 8.40 8.77 1avfJ1 ASP 317 HA 0.02 0.16 0.87 -0.75 4.63 4.92 1avfJ1 ASP 317 HB2 -0.05 0.06 -0.06 -0.04 2.71 2.62 1avfJ1 ASP 317 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.81 1avfJ1 LEU 318 H 0.18 0.70 0.42 -0.55 8.37 9.12 1avfJ1 LEU 318 HA 0.23 0.06 0.48 -0.75 4.35 4.37 1avfJ1 LEU 318 HB2 0.15 0.12 0.14 -0.04 1.64 2.01 1avfJ1 LEU 318 HB3 0.07 -0.00 0.06 -0.04 1.64 1.73 1avfJ1 LEU 318 HG 0.53 -0.01 -0.09 -0.04 1.64 2.02 1avfJ1 LEU 318 HD13 0.23 0.00 -0.10 -0.04 0.93 1.02 1avfJ1 LEU 318 HD23 -0.35 0.01 -0.07 -0.04 0.89 0.44 1avfJ1 GLY 319 H 0.06 0.17 -0.02 -0.55 8.43 8.10 1avfJ1 GLY 319 HA2 0.03 0.12 0.48 -0.51 4.01 4.14 1avfJ1 GLY 319 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 1avfJ1 ASN 320 H -0.01 -0.00 -0.26 -0.55 8.53 7.71 1avfJ1 ASN 320 HA -0.03 0.26 0.87 -0.75 4.76 5.11 1avfJ1 ASN 320 HB2 -0.21 -0.05 -0.09 -0.04 2.88 2.48 1avfJ1 ASN 320 HB3 -0.14 0.04 0.03 -0.04 2.79 2.67 1avfJ1 ASN 320 HD21 -0.16 0.03 -0.12 -0.04 7.03 6.73 1avfJ1 ASN 320 HD22 -0.27 -0.04 -0.12 -0.04 7.74 7.27 1avfJ1 ASN 321 H 0.12 0.14 -0.17 -0.55 8.53 8.08 1avfJ1 ASN 321 HA 0.30 0.04 0.42 -0.75 4.76 4.76 1avfJ1 ASN 321 HB2 0.07 0.19 0.05 -0.04 2.88 3.15 1avfJ1 ASN 321 HB3 0.11 -0.09 0.17 -0.04 2.79 2.94 1avfJ1 ASN 321 HD21 0.22 0.04 0.04 -0.04 7.03 7.29 1avfJ1 ASN 321 HD22 0.34 -0.06 0.07 -0.04 7.74 8.05 1avfJ1 ARG 322 H 0.29 0.31 0.22 -0.55 8.46 8.73 1avfJ1 ARG 322 HA 0.20 0.05 0.83 -0.75 4.34 4.66 1avfJ1 ARG 322 HB2 0.21 0.07 -0.09 -0.04 1.90 2.05 1avfJ1 ARG 322 HB3 0.04 0.14 -0.25 -0.04 1.80 1.69 1avfJ1 ARG 322 HG2 -0.16 -0.14 -0.33 -0.04 1.67 1.01 1avfJ1 ARG 322 HG3 -0.15 -0.06 -0.23 -0.04 1.67 1.18 1avfJ1 ARG 322 HD2 -0.59 0.01 -0.21 -0.04 3.22 2.38 1avfJ1 ARG 322 HD3 -0.38 0.07 -0.19 -0.04 3.22 2.68 1avfJ1 VAL 323 H 0.12 0.70 0.34 -0.55 8.24 8.85 1avfJ1 VAL 323 HA -0.33 0.29 1.12 -0.75 4.13 4.46 1avfJ1 VAL 323 HB -0.24 -0.02 0.06 -0.04 2.12 1.88 1avfJ1 VAL 323 HG13 -1.03 0.02 -0.08 -0.04 0.97 -0.16 1avfJ1 VAL 323 HG23 0.16 -0.02 -0.16 -0.04 0.95 0.89 1avfJ1 GLY 324 H -0.74 0.65 0.43 -0.55 8.43 8.23 1avfJ1 GLY 324 HA2 -0.82 0.37 0.90 -0.51 4.01 3.95 1avfJ1 GLY 324 HA3 -1.43 -0.06 0.23 -0.51 4.01 2.24 1avfJ1 PHE 325 H -0.32 0.46 0.32 -0.55 8.34 8.25 1avfJ1 PHE 325 HA -0.17 0.48 0.87 -0.75 4.62 5.04 1avfJ1 PHE 325 HB2 -0.36 -0.02 0.07 -0.04 3.15 2.79 1avfJ1 PHE 325 HB3 -0.20 0.04 -0.00 -0.04 3.06 2.86 1avfJ1 PHE 325 HD2 -0.43 0.12 -0.08 -0.04 7.28 6.85 1avfJ1 PHE 325 HE2 -0.24 -0.04 -0.11 -0.04 7.38 6.95 1avfJ1 PHE 325 HZ -0.31 -0.09 -0.11 -0.04 7.32 6.77 1avfJ1 ALA 326 H 0.30 0.62 0.27 -0.55 8.40 9.04 1avfJ1 ALA 326 HA 0.30 0.15 0.71 -0.75 4.34 4.75 1avfJ1 ALA 326 HB3 -0.03 -0.00 -0.16 -0.04 1.41 1.18 1avfJ1 THR 327 H 0.28 0.17 0.22 -0.55 8.28 8.40 1avfJ1 THR 327 HA 0.01 0.18 0.64 -0.75 4.39 4.46 1avfJ1 THR 327 HB 0.09 -0.08 0.14 -0.04 4.32 4.42 1avfJ1 THR 327 HG23 -0.06 0.06 0.08 -0.04 1.22 1.26 1avfJ1 ALA 328 H -0.10 0.75 0.42 -0.55 8.40 8.93 1avfJ1 ALA 328 HA 0.21 0.01 0.63 -0.75 4.34 4.44 1avfJ1 ALA 328 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 1avfJ1 ALA 329 H 0.15 0.53 -0.01 -0.55 8.40 8.53 1avfJ1 ALA 329 HA 0.01 0.09 0.30 -0.75 4.34 3.98 1avfJ1 ALA 329 HB3 -0.09 -0.01 -0.21 -0.04 1.41 1.06