============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 10 1.000 23.633 7.881 2.590 -99.200 -91.000 PHE 18 1.000 19.972 12.415 -0.107 -99.200 -91.000 TYR 45 0.840 22.431 -2.418 3.913 -99.200 -91.000 PHE 46 1.000 25.307 3.072 0.094 -99.200 -91.000 TYR 48 0.840 16.230 -1.884 4.969 -99.200 -91.000 TYR 52 0.840 11.158 1.047 4.778 -99.200 -91.000 HIS 56 0.900 15.594 11.222 12.990 -99.200 -91.000 PHE 59 1.000 14.175 10.563 1.975 -99.200 -91.000 TYR 61 0.840 10.894 14.606 0.317 -99.200 -91.000 HIS 83 0.900 20.659 15.142 -7.302 -99.200 -91.000 TRP 99 1.040 36.494 13.323 -2.275 -99.200 -91.000 TRP6 99 1.020 34.294 12.440 -2.155 -99.200 -91.000 TYR 106 0.840 31.977 23.883 -1.089 -99.200 -91.000 PHE 114 1.000 39.028 8.875 7.147 -99.200 -91.000 HIS 123 0.900 37.622 13.467 2.456 -99.200 -91.000 HIS 150 0.900 27.078 31.974 10.766 -99.200 -91.000 HIS 151 0.900 28.149 36.112 9.242 -99.200 -91.000 TYR 153 0.840 34.601 29.539 4.809 -99.200 -91.000 HIS 158 0.900 39.099 29.836 8.689 -99.200 -91.000 HIS 159 0.900 41.931 26.417 1.776 -99.200 -91.000 HIS 176 0.900 26.235 34.706 20.011 -99.200 -91.000 PHE 183 1.000 20.903 38.210 30.598 -99.200 -91.000 HIS 194 0.900 24.561 12.450 23.430 -99.200 -91.000 TYR 196 0.840 20.256 3.798 22.839 -99.200 -91.000 TRP 211 1.040 38.398 0.188 30.962 -99.200 -91.000 TRP6 211 1.020 39.337 -0.626 32.976 -99.200 -91.000 PHE 248 1.000 25.362 11.771 34.642 -99.200 -91.000 PHE 262 1.000 24.353 31.249 33.634 -99.200 -91.000 TYR 284 0.840 20.676 37.779 19.136 -99.200 -91.000 TYR 291 0.840 9.923 30.725 23.281 -99.200 -91.000 PHE 301 1.000 11.939 19.247 23.048 -99.200 -91.000 TYR 310 0.840 14.834 29.092 28.122 -99.200 -91.000 PHE 326 1.000 25.008 27.787 41.614 -99.200 -91.000 PHE 327 1.000 20.395 33.476 37.728 -99.200 -91.000 TRP 332 1.040 14.173 19.598 26.171 -99.200 -91.000 TRP6 332 1.020 14.112 17.323 26.814 -99.200 -91.000 TYR 333 0.840 21.682 18.258 22.243 -99.200 -91.000 TRP 337 1.040 15.422 16.967 11.704 -99.200 -91.000 TRP6 337 1.020 15.046 15.330 10.041 -99.200 -91.000 TYR 339 0.840 26.811 18.230 13.996 -99.200 -91.000 HIS 341 0.900 17.463 19.927 9.063 -99.200 -91.000 HIS 349 0.900 28.752 31.828 6.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ml3D1 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.90 1ml3D1 MET 1 HB2 0.01 -0.05 0.02 -0.04 2.15 2.09 1ml3D1 MET 1 HB3 0.01 0.07 -0.02 -0.04 2.03 2.05 1ml3D1 MET 1 HG2 0.01 -0.00 0.05 -0.04 2.63 2.64 1ml3D1 MET 1 HG3 0.01 -0.05 0.04 -0.04 2.56 2.51 1ml3D1 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1ml3D1 PRO 2 HA -0.02 0.11 0.35 -0.51 4.44 4.36 1ml3D1 PRO 2 HB2 0.01 -0.10 -0.35 -0.04 2.28 1.80 1ml3D1 PRO 2 HB3 -0.02 -0.10 -0.65 -0.04 2.02 1.22 1ml3D1 PRO 2 HG2 0.02 0.04 -0.22 -0.04 2.03 1.83 1ml3D1 PRO 2 HG3 -0.01 0.36 -0.03 -0.04 2.03 2.32 1ml3D1 PRO 2 HD2 0.01 0.03 0.07 -0.04 3.68 3.75 1ml3D1 PRO 2 HD3 0.00 0.09 0.12 -0.04 3.65 3.83 1ml3D1 ILE 3 H -0.06 0.47 0.18 -0.55 8.25 8.29 1ml3D1 ILE 3 HA -0.00 0.10 0.53 -0.75 4.18 4.05 1ml3D1 ILE 3 HB -0.17 -0.01 0.25 -0.04 1.89 1.92 1ml3D1 ILE 3 HG12 -0.11 0.11 0.14 -0.04 1.49 1.59 1ml3D1 ILE 3 HG13 -0.29 -0.08 0.04 -0.04 1.21 0.84 1ml3D1 ILE 3 HG23 -0.35 -0.03 -0.19 -0.04 0.93 0.32 1ml3D1 ILE 3 HD13 -0.04 0.02 0.02 -0.04 0.88 0.84 1ml3D1 LYS 4 H 0.06 0.19 0.27 -0.55 8.42 8.39 1ml3D1 LYS 4 HA 0.03 0.18 0.72 -0.75 4.32 4.50 1ml3D1 LYS 4 HB2 0.04 -0.22 0.41 -0.04 1.87 2.06 1ml3D1 LYS 4 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1ml3D1 LYS 4 HG2 0.04 -0.00 0.19 -0.04 1.46 1.64 1ml3D1 LYS 4 HG3 0.04 0.18 0.16 -0.04 1.46 1.80 1ml3D1 LYS 4 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1ml3D1 LYS 4 HD3 0.03 -0.04 -0.16 -0.04 1.68 1.46 1ml3D1 LYS 4 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 1ml3D1 LYS 4 HE3 0.02 0.15 -0.03 -0.04 2.99 3.09 1ml3D1 VAL 5 H 0.02 0.96 0.51 -0.55 8.24 9.17 1ml3D1 VAL 5 HA -0.05 0.37 1.17 -0.75 4.13 4.86 1ml3D1 VAL 5 HB -0.02 -0.05 -0.10 -0.04 2.12 1.91 1ml3D1 VAL 5 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 1ml3D1 VAL 5 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 1ml3D1 GLY 6 H -0.25 0.61 0.47 -0.55 8.43 8.71 1ml3D1 GLY 6 HA2 0.03 0.20 1.00 -0.51 4.01 4.72 1ml3D1 GLY 6 HA3 -0.36 0.00 0.30 -0.51 4.01 3.44 1ml3D1 ILE 7 H 0.12 0.71 0.32 -0.55 8.25 8.85 1ml3D1 ILE 7 HA 0.06 0.18 1.18 -0.75 4.18 4.85 1ml3D1 ILE 7 HB 0.13 -0.03 0.18 -0.04 1.89 2.13 1ml3D1 ILE 7 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 1ml3D1 ILE 7 HG13 0.09 0.03 -0.19 -0.04 1.21 1.09 1ml3D1 ILE 7 HG23 0.22 -0.02 -0.24 -0.04 0.93 0.85 1ml3D1 ILE 7 HD13 0.23 0.02 -0.09 -0.04 0.88 1.00 1ml3D1 ASN 8 H 0.14 0.71 0.27 -0.55 8.53 9.10 1ml3D1 ASN 8 HA 0.31 0.07 0.76 -0.75 4.76 5.14 1ml3D1 ASN 8 HB2 0.46 0.07 0.01 -0.04 2.88 3.38 1ml3D1 ASN 8 HB3 0.27 -0.10 0.28 -0.04 2.79 3.20 1ml3D1 ASN 8 HD21 0.55 0.06 -0.07 -0.04 7.03 7.53 1ml3D1 ASN 8 HD22 0.61 -0.07 -0.01 -0.04 7.74 8.23 1ml3D1 GLY 9 H 0.23 0.59 0.27 -0.55 8.43 8.98 1ml3D1 GLY 9 HA2 0.17 0.02 0.38 -0.51 4.01 4.07 1ml3D1 GLY 9 HA3 0.16 0.07 0.59 -0.51 4.01 4.32 1ml3D1 PHE 10 H 0.30 0.31 0.14 -0.55 8.34 8.53 1ml3D1 PHE 10 HA 0.04 0.05 0.43 -0.75 4.62 4.39 1ml3D1 PHE 10 HB2 0.19 0.03 -0.04 -0.04 3.15 3.29 1ml3D1 PHE 10 HB3 -0.05 -0.02 0.12 -0.04 3.06 3.07 1ml3D1 PHE 10 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.04 1ml3D1 PHE 10 HE2 -0.05 0.08 -0.14 -0.04 7.38 7.22 1ml3D1 PHE 10 HZ -0.43 0.05 -0.11 -0.04 7.32 6.79 1ml3D1 GLY 11 H 0.04 0.45 -0.15 -0.55 8.43 8.22 1ml3D1 GLY 11 HA2 -0.09 0.27 0.72 -0.51 4.01 4.39 1ml3D1 GLY 11 HA3 -0.02 0.02 0.37 -0.51 4.01 3.88 1ml3D1 ARG 12 H -0.02 0.17 0.17 -0.55 8.46 8.24 1ml3D1 ARG 12 HA -0.04 0.15 0.37 -0.75 4.34 4.07 1ml3D1 ARG 12 HB2 0.03 -0.05 0.16 -0.04 1.90 2.00 1ml3D1 ARG 12 HB3 0.06 0.03 0.06 -0.04 1.80 1.91 1ml3D1 ARG 12 HG2 0.02 -0.03 0.16 -0.04 1.67 1.77 1ml3D1 ARG 12 HG3 0.05 0.02 0.09 -0.04 1.67 1.80 1ml3D1 ARG 12 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1ml3D1 ARG 12 HD3 0.03 0.06 0.05 -0.04 3.22 3.31 1ml3D1 ILE 13 H 0.01 0.08 -0.10 -0.55 8.25 7.68 1ml3D1 ILE 13 HA 0.03 0.16 0.63 -0.75 4.18 4.24 1ml3D1 ILE 13 HB 0.06 0.02 0.12 -0.04 1.89 2.04 1ml3D1 ILE 13 HG12 0.03 -0.12 0.05 -0.04 1.49 1.41 1ml3D1 ILE 13 HG13 0.02 0.11 0.06 -0.04 1.21 1.35 1ml3D1 ILE 13 HG23 0.14 0.03 -0.09 -0.04 0.93 0.97 1ml3D1 ILE 13 HD13 0.10 0.02 0.00 -0.04 0.88 0.96 1ml3D1 GLY 14 H 0.01 0.03 -0.09 -0.55 8.43 7.83 1ml3D1 GLY 14 HA2 0.11 0.06 0.35 -0.51 4.01 4.02 1ml3D1 GLY 14 HA3 0.12 0.12 0.33 -0.51 4.01 4.07 1ml3D1 ARG 15 H -0.30 0.70 -0.24 -0.55 8.46 8.06 1ml3D1 ARG 15 HA -0.41 0.06 0.40 -0.75 4.34 3.62 1ml3D1 ARG 15 HB2 -0.41 0.17 -0.02 -0.04 1.90 1.59 1ml3D1 ARG 15 HB3 -0.32 0.03 -0.11 -0.04 1.80 1.36 1ml3D1 ARG 15 HG2 -0.76 0.02 -0.08 -0.04 1.67 0.81 1ml3D1 ARG 15 HG3 -2.77 -0.10 -0.11 -0.04 1.67 -1.36 1ml3D1 ARG 15 HD2 -0.57 -0.03 -0.13 -0.04 3.22 2.45 1ml3D1 ARG 15 HD3 -0.76 0.23 -0.08 -0.04 3.22 2.56 1ml3D1 MET 16 H -0.10 0.35 -0.26 -0.55 8.47 7.91 1ml3D1 MET 16 HA -0.13 0.07 0.51 -0.75 4.52 4.21 1ml3D1 MET 16 HB2 -0.06 0.06 0.16 -0.04 2.15 2.26 1ml3D1 MET 16 HB3 -0.21 -0.04 -0.02 -0.04 2.03 1.72 1ml3D1 MET 16 HG2 -0.01 0.26 0.14 -0.04 2.63 2.97 1ml3D1 MET 16 HG3 0.02 -0.17 -0.05 -0.04 2.56 2.31 1ml3D1 MET 16 HE3 0.03 -0.01 -0.18 -0.04 2.10 1.90 1ml3D1 VAL 17 H -0.06 0.62 -0.21 -0.55 8.24 8.05 1ml3D1 VAL 17 HA -0.23 0.08 0.44 -0.75 4.13 3.66 1ml3D1 VAL 17 HB 0.02 0.15 0.16 -0.04 2.12 2.41 1ml3D1 VAL 17 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1ml3D1 VAL 17 HG23 -0.04 0.02 0.07 -0.04 0.95 0.97 1ml3D1 PHE 18 H 0.12 0.35 -0.38 -0.55 8.34 7.87 1ml3D1 PHE 18 HA -0.03 0.01 0.36 -0.75 4.62 4.20 1ml3D1 PHE 18 HB2 0.20 0.02 0.05 -0.04 3.15 3.39 1ml3D1 PHE 18 HB3 0.01 0.18 0.12 -0.04 3.06 3.33 1ml3D1 PHE 18 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.12 1ml3D1 PHE 18 HE2 0.09 0.03 -0.11 -0.04 7.38 7.34 1ml3D1 PHE 18 HZ 0.08 0.03 -0.11 -0.04 7.32 7.29 1ml3D1 GLN 19 H -0.01 0.52 -0.10 -0.55 8.47 8.32 1ml3D1 GLN 19 HA 0.20 -0.00 0.37 -0.75 4.36 4.17 1ml3D1 GLN 19 HB2 -0.15 0.05 0.18 -0.04 2.15 2.18 1ml3D1 GLN 19 HB3 0.18 -0.02 -0.02 -0.04 2.02 2.12 1ml3D1 GLN 19 HG2 0.17 -0.03 0.03 -0.04 2.40 2.53 1ml3D1 GLN 19 HG3 0.04 0.08 0.01 -0.04 2.39 2.48 1ml3D1 GLN 19 HE21 0.37 0.08 -0.11 -0.04 6.97 7.26 1ml3D1 GLN 19 HE22 0.10 0.08 -0.04 -0.04 7.69 7.79 1ml3D1 ALA 20 H -0.44 0.55 -0.32 -0.55 8.40 7.64 1ml3D1 ALA 20 HA -0.53 -0.01 0.34 -0.75 4.34 3.39 1ml3D1 ALA 20 HB3 -0.93 0.05 0.04 -0.04 1.41 0.52 1ml3D1 LEU 21 H -0.33 0.43 -0.27 -0.55 8.37 7.66 1ml3D1 LEU 21 HA -0.24 0.00 0.33 -0.75 4.35 3.69 1ml3D1 LEU 21 HB2 -0.48 0.22 0.15 -0.04 1.64 1.49 1ml3D1 LEU 21 HB3 -0.31 -0.10 -0.10 -0.04 1.64 1.09 1ml3D1 LEU 21 HG -0.21 0.18 0.02 -0.04 1.64 1.59 1ml3D1 LEU 21 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.66 1ml3D1 LEU 21 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 1ml3D1 CYS 22 H -0.42 0.52 -0.07 -0.55 8.50 7.97 1ml3D1 CYS 22 HA -0.36 -0.02 0.48 -0.75 4.58 3.92 1ml3D1 CYS 22 HB2 -0.14 0.05 0.12 -0.04 2.97 2.96 1ml3D1 CYS 22 HB3 -0.56 -0.01 -0.00 -0.04 2.97 2.36 1ml3D1 GLU 23 H -0.09 0.73 0.01 -0.55 8.60 8.70 1ml3D1 GLU 23 HA 0.08 -0.01 0.38 -0.75 4.29 3.98 1ml3D1 GLU 23 HB2 0.23 -0.02 0.10 -0.04 2.09 2.35 1ml3D1 GLU 23 HB3 0.06 0.08 0.15 -0.04 1.99 2.24 1ml3D1 GLU 23 HG2 0.15 0.03 -0.23 -0.04 2.34 2.25 1ml3D1 GLU 23 HG3 0.22 -0.04 0.03 -0.04 2.34 2.51 1ml3D1 ASP 24 H -0.09 0.54 -0.21 -0.55 8.40 8.09 1ml3D1 ASP 24 HA -0.01 0.08 0.50 -0.75 4.63 4.45 1ml3D1 ASP 24 HB2 -0.10 0.01 0.05 -0.04 2.71 2.64 1ml3D1 ASP 24 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.70 1ml3D1 GLY 25 H -0.15 0.52 -0.54 -0.55 8.43 7.72 1ml3D1 GLY 25 HA2 -0.14 0.04 0.34 -0.51 4.01 3.74 1ml3D1 GLY 25 HA3 -0.08 0.03 0.43 -0.51 4.01 3.88 1ml3D1 LEU 26 H -0.16 0.52 -0.00 -0.55 8.37 8.18 1ml3D1 LEU 26 HA -0.10 0.13 0.80 -0.75 4.35 4.43 1ml3D1 LEU 26 HB2 -0.17 0.03 0.04 -0.04 1.64 1.50 1ml3D1 LEU 26 HB3 -0.13 -0.14 0.08 -0.04 1.64 1.41 1ml3D1 LEU 26 HG -0.11 0.04 -0.21 -0.04 1.64 1.32 1ml3D1 LEU 26 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.66 1ml3D1 LEU 26 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69 1ml3D1 LEU 27 H -0.22 0.17 -0.03 -0.55 8.37 7.75 1ml3D1 LEU 27 HA -0.25 0.19 0.52 -0.75 4.35 4.06 1ml3D1 LEU 27 HB2 -0.35 -0.07 -0.06 -0.04 1.64 1.12 1ml3D1 LEU 27 HB3 -0.29 0.05 0.10 -0.04 1.64 1.46 1ml3D1 LEU 27 HG -1.03 0.07 -0.14 -0.04 1.64 0.49 1ml3D1 LEU 27 HD13 -0.33 0.02 -0.03 -0.04 0.93 0.55 1ml3D1 LEU 27 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 1ml3D1 GLY 28 H -0.12 0.69 0.35 -0.55 8.43 8.81 1ml3D1 GLY 28 HA2 0.12 -0.02 0.31 -0.51 4.01 3.91 1ml3D1 GLY 28 HA3 0.04 0.14 0.65 -0.51 4.01 4.33 1ml3D1 THR 29 H -0.07 0.21 -0.46 -0.55 8.28 7.42 1ml3D1 THR 29 HA -0.02 0.22 0.91 -0.75 4.39 4.74 1ml3D1 THR 29 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 1ml3D1 THR 29 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.97 1ml3D1 GLU 30 H -0.07 0.19 0.22 -0.55 8.60 8.39 1ml3D1 GLU 30 HA -0.06 0.18 0.72 -0.75 4.29 4.38 1ml3D1 GLU 30 HB2 -0.08 -0.01 0.21 -0.04 2.09 2.17 1ml3D1 GLU 30 HB3 -0.09 -0.04 0.00 -0.04 1.99 1.82 1ml3D1 GLU 30 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 1ml3D1 GLU 30 HG3 -0.05 0.02 0.01 -0.04 2.34 2.27 1ml3D1 ILE 31 H -0.09 0.62 0.22 -0.55 8.25 8.44 1ml3D1 ILE 31 HA -0.08 0.25 1.00 -0.75 4.18 4.59 1ml3D1 ILE 31 HB -0.13 -0.05 -0.08 -0.04 1.89 1.59 1ml3D1 ILE 31 HG12 -0.17 0.07 -0.08 -0.04 1.49 1.27 1ml3D1 ILE 31 HG13 -0.13 -0.04 -0.47 -0.04 1.21 0.53 1ml3D1 ILE 31 HG23 -0.09 -0.02 -0.30 -0.04 0.93 0.48 1ml3D1 ILE 31 HD13 -0.15 -0.02 -0.11 -0.04 0.88 0.56 1ml3D1 ASP 32 H -0.02 0.97 0.18 -0.55 8.40 8.98 1ml3D1 ASP 32 HA 0.12 0.03 0.89 -0.75 4.63 4.91 1ml3D1 ASP 32 HB2 0.05 0.03 -0.29 -0.04 2.71 2.47 1ml3D1 ASP 32 HB3 0.06 -0.03 0.03 -0.04 2.70 2.71 1ml3D1 VAL 33 H 0.10 0.16 -0.01 -0.55 8.24 7.95 1ml3D1 VAL 33 HA 0.08 0.11 0.65 -0.75 4.13 4.23 1ml3D1 VAL 33 HB 0.27 0.01 0.08 -0.04 2.12 2.44 1ml3D1 VAL 33 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.83 1ml3D1 VAL 33 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.89 1ml3D1 VAL 34 H 0.07 0.65 0.43 -0.55 8.24 8.84 1ml3D1 VAL 34 HA 0.06 0.15 0.56 -0.75 4.13 4.14 1ml3D1 VAL 34 HB 0.10 -0.09 0.06 -0.04 2.12 2.15 1ml3D1 VAL 34 HG13 0.06 0.02 -0.03 -0.04 0.97 0.98 1ml3D1 VAL 34 HG23 0.05 0.05 0.01 -0.04 0.95 1.02 1ml3D1 ALA 35 H 0.10 0.24 0.25 -0.55 8.40 8.45 1ml3D1 ALA 35 HA -0.02 0.16 0.77 -0.75 4.34 4.49 1ml3D1 ALA 35 HB3 0.12 -0.00 -0.04 -0.04 1.41 1.46 1ml3D1 VAL 36 H -0.12 0.71 0.38 -0.55 8.24 8.65 1ml3D1 VAL 36 HA 0.04 0.18 0.92 -0.75 4.13 4.52 1ml3D1 VAL 36 HB -0.49 -0.06 -0.00 -0.04 2.12 1.53 1ml3D1 VAL 36 HG13 -0.38 -0.01 -0.22 -0.04 0.97 0.32 1ml3D1 VAL 36 HG23 -0.62 0.01 -0.10 -0.04 0.95 0.20 1ml3D1 VAL 37 H 0.16 0.56 0.39 -0.55 8.24 8.80 1ml3D1 VAL 37 HA 0.07 0.52 1.20 -0.75 4.13 5.17 1ml3D1 VAL 37 HB -0.00 0.07 -0.21 -0.04 2.12 1.94 1ml3D1 VAL 37 HG13 0.20 -0.07 -0.02 -0.04 0.97 1.04 1ml3D1 VAL 37 HG23 0.11 -0.03 -0.30 -0.04 0.95 0.68 1ml3D1 ASP 38 H 0.25 0.66 0.30 -0.55 8.40 9.07 1ml3D1 ASP 38 HA 0.17 0.03 0.53 -0.75 4.63 4.61 1ml3D1 ASP 38 HB2 0.28 0.02 -0.19 -0.04 2.71 2.77 1ml3D1 ASP 38 HB3 0.11 0.02 0.02 -0.04 2.70 2.80 1ml3D1 MET 39 H 0.09 0.13 0.14 -0.55 8.47 8.29 1ml3D1 MET 39 HA 0.09 0.05 0.35 -0.75 4.52 4.26 1ml3D1 MET 39 HB2 0.09 -0.02 0.09 -0.04 2.15 2.27 1ml3D1 MET 39 HB3 0.07 0.06 0.06 -0.04 2.03 2.18 1ml3D1 MET 39 HG2 0.06 -0.04 0.11 -0.04 2.63 2.72 1ml3D1 MET 39 HG3 0.06 0.06 0.05 -0.04 2.56 2.68 1ml3D1 MET 39 HE3 0.04 0.02 0.00 -0.04 2.10 2.13 1ml3D1 ASN 40 H 0.22 0.02 -0.27 -0.55 8.53 7.96 1ml3D1 ASN 40 HA 0.12 0.27 0.91 -0.75 4.76 5.31 1ml3D1 ASN 40 HB2 0.15 -0.09 0.17 -0.04 2.88 3.07 1ml3D1 ASN 40 HB3 0.13 0.07 -0.07 -0.04 2.79 2.89 1ml3D1 ASN 40 HD21 0.19 0.06 -0.09 -0.04 7.03 7.15 1ml3D1 ASN 40 HD22 0.18 -0.06 -0.04 -0.04 7.74 7.78 1ml3D1 THR 41 H 0.12 0.13 0.13 -0.55 8.28 8.11 1ml3D1 THR 41 HA -0.06 0.27 0.75 -0.75 4.39 4.60 1ml3D1 THR 41 HB -0.07 0.15 0.31 -0.04 4.32 4.67 1ml3D1 THR 41 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.96 1ml3D1 ASP 42 H 0.26 0.01 -0.06 -0.55 8.40 8.06 1ml3D1 ASP 42 HA 0.10 0.25 0.56 -0.75 4.63 4.79 1ml3D1 ASP 42 HB2 0.12 0.06 0.12 -0.04 2.71 2.97 1ml3D1 ASP 42 HB3 0.27 -0.02 0.17 -0.04 2.70 3.08 1ml3D1 ALA 43 H 0.02 0.74 0.28 -0.55 8.40 8.89 1ml3D1 ALA 43 HA 0.01 0.03 0.14 -0.75 4.34 3.76 1ml3D1 ALA 43 HB3 -0.02 0.01 -0.26 -0.04 1.41 1.10 1ml3D1 GLU 44 H 0.12 0.13 -0.26 -0.55 8.60 8.05 1ml3D1 GLU 44 HA 0.15 0.09 0.29 -0.75 4.29 4.06 1ml3D1 GLU 44 HB2 0.11 -0.04 0.07 -0.04 2.09 2.19 1ml3D1 GLU 44 HB3 0.14 0.04 -0.07 -0.04 1.99 2.06 1ml3D1 GLU 44 HG2 0.11 0.03 0.04 -0.04 2.34 2.49 1ml3D1 GLU 44 HG3 0.08 -0.00 0.03 -0.04 2.34 2.40 1ml3D1 TYR 45 H 0.33 0.23 -0.27 -0.55 8.29 8.04 1ml3D1 TYR 45 HA 0.17 0.06 0.42 -0.75 4.56 4.45 1ml3D1 TYR 45 HB2 0.10 -0.05 0.08 -0.04 3.06 3.15 1ml3D1 TYR 45 HB3 0.15 0.07 0.06 -0.04 2.98 3.23 1ml3D1 TYR 45 HD2 0.06 -0.03 -0.00 -0.04 7.15 7.14 1ml3D1 TYR 45 HE2 0.08 0.00 -0.03 -0.04 6.85 6.87 1ml3D1 PHE 46 H 0.56 0.35 -0.17 -0.55 8.34 8.52 1ml3D1 PHE 46 HA 0.02 0.01 0.32 -0.75 4.62 4.21 1ml3D1 PHE 46 HB2 0.01 0.07 0.02 -0.04 3.15 3.21 1ml3D1 PHE 46 HB3 0.01 0.02 -0.12 -0.04 3.06 2.92 1ml3D1 PHE 46 HD2 -0.12 0.12 -0.23 -0.04 7.28 7.01 1ml3D1 PHE 46 HE2 -0.02 -0.13 -0.38 -0.04 7.38 6.81 1ml3D1 PHE 46 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 1ml3D1 ALA 47 H 0.23 0.75 -0.22 -0.55 8.40 8.62 1ml3D1 ALA 47 HA 0.10 0.02 0.34 -0.75 4.34 4.05 1ml3D1 ALA 47 HB3 0.14 0.04 -0.04 -0.04 1.41 1.50 1ml3D1 TYR 48 H 0.29 0.54 -0.07 -0.55 8.29 8.51 1ml3D1 TYR 48 HA 0.16 0.01 0.41 -0.75 4.56 4.39 1ml3D1 TYR 48 HB2 0.19 -0.02 0.11 -0.04 3.06 3.30 1ml3D1 TYR 48 HB3 0.20 0.07 0.20 -0.04 2.98 3.40 1ml3D1 TYR 48 HD2 0.23 0.01 -0.03 -0.04 7.15 7.32 1ml3D1 TYR 48 HE2 0.06 -0.02 -0.05 -0.04 6.85 6.80 1ml3D1 GLN 49 H -0.02 0.55 -0.20 -0.55 8.47 8.25 1ml3D1 GLN 49 HA -0.35 0.04 0.46 -0.75 4.36 3.77 1ml3D1 GLN 49 HB2 -0.23 0.10 0.10 -0.04 2.15 2.08 1ml3D1 GLN 49 HB3 -0.27 -0.07 0.04 -0.04 2.02 1.67 1ml3D1 GLN 49 HG2 -0.32 -0.06 0.02 -0.04 2.40 2.00 1ml3D1 GLN 49 HG3 -0.59 0.24 0.05 -0.04 2.39 2.05 1ml3D1 GLN 49 HE21 -0.33 -0.08 -0.01 -0.04 6.97 6.51 1ml3D1 GLN 49 HE22 -0.28 0.00 0.01 -0.04 7.69 7.38 1ml3D1 MET 50 H -0.07 0.40 -0.23 -0.55 8.47 8.01 1ml3D1 MET 50 HA -0.24 0.01 0.48 -0.75 4.52 4.02 1ml3D1 MET 50 HB2 -0.09 0.08 0.11 -0.04 2.15 2.21 1ml3D1 MET 50 HB3 -0.41 -0.06 -0.03 -0.04 2.03 1.49 1ml3D1 MET 50 HG2 -0.10 -0.09 -0.04 -0.04 2.63 2.35 1ml3D1 MET 50 HG3 0.12 0.29 0.03 -0.04 2.56 2.96 1ml3D1 MET 50 HE3 0.08 -0.03 -0.26 -0.04 2.10 1.85 1ml3D1 ARG 51 H -0.12 0.63 -0.01 -0.55 8.46 8.40 1ml3D1 ARG 51 HA -0.06 0.00 0.45 -0.75 4.34 3.98 1ml3D1 ARG 51 HB2 -0.09 0.05 0.13 -0.04 1.90 1.96 1ml3D1 ARG 51 HB3 -0.32 0.05 0.16 -0.04 1.80 1.65 1ml3D1 ARG 51 HG2 -1.38 -0.04 -0.09 -0.04 1.67 0.12 1ml3D1 ARG 51 HG3 -0.25 0.02 0.09 -0.04 1.67 1.48 1ml3D1 ARG 51 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 1ml3D1 ARG 51 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1ml3D1 TYR 52 H -0.19 0.43 -0.26 -0.55 8.29 7.72 1ml3D1 TYR 52 HA -0.01 0.13 0.96 -0.75 4.56 4.88 1ml3D1 TYR 52 HB2 -0.32 0.04 0.05 -0.04 3.06 2.78 1ml3D1 TYR 52 HB3 -0.07 -0.07 -0.10 -0.04 2.98 2.70 1ml3D1 TYR 52 HD2 -0.12 0.06 -0.01 -0.04 7.15 7.04 1ml3D1 TYR 52 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.88 1ml3D1 ASP 53 H 0.10 0.35 -0.02 -0.55 8.40 8.27 1ml3D1 ASP 53 HA 0.02 0.14 0.85 -0.75 4.63 4.89 1ml3D1 ASP 53 HB2 0.08 0.22 -0.19 -0.04 2.71 2.78 1ml3D1 ASP 53 HB3 0.13 0.08 0.01 -0.04 2.70 2.88 1ml3D1 THR 54 H 0.02 0.19 0.10 -0.55 8.28 8.03 1ml3D1 THR 54 HA 0.01 0.16 0.38 -0.75 4.39 4.20 1ml3D1 THR 54 HB 0.01 0.04 0.10 -0.04 4.32 4.44 1ml3D1 THR 54 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1ml3D1 VAL 55 H -0.05 -0.06 -0.27 -0.55 8.24 7.31 1ml3D1 VAL 55 HA -0.14 0.32 1.09 -0.75 4.13 4.65 1ml3D1 VAL 55 HB -0.18 0.04 -0.02 -0.04 2.12 1.92 1ml3D1 VAL 55 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 1ml3D1 VAL 55 HG23 -0.73 -0.01 -0.20 -0.04 0.95 -0.03 1ml3D1 HIS 56 H -0.05 -0.03 -0.05 -0.55 8.41 7.73 1ml3D1 HIS 56 HA -0.14 0.21 0.72 -0.75 4.63 4.66 1ml3D1 HIS 56 HB2 0.08 0.08 0.01 -0.04 3.26 3.40 1ml3D1 HIS 56 HB3 -0.11 0.06 0.12 -0.04 3.20 3.22 1ml3D1 HIS 56 HD2 0.11 0.03 -0.00 -0.04 6.97 7.06 1ml3D1 HIS 56 HE1 0.15 -0.20 0.02 -0.04 7.75 7.67 1ml3D1 GLY 57 H 0.00 0.10 -0.36 -0.55 8.43 7.62 1ml3D1 GLY 57 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 1ml3D1 GLY 57 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 1ml3D1 LYS 58 H 0.04 0.07 0.13 -0.55 8.42 8.10 1ml3D1 LYS 58 HA 0.05 0.15 0.68 -0.75 4.32 4.44 1ml3D1 LYS 58 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 1ml3D1 LYS 58 HB3 -0.01 0.15 0.05 -0.04 1.79 1.94 1ml3D1 LYS 58 HG2 0.25 0.02 0.04 -0.04 1.46 1.73 1ml3D1 LYS 58 HG3 0.10 -0.11 0.06 -0.04 1.46 1.48 1ml3D1 LYS 58 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 1ml3D1 LYS 58 HD3 0.12 0.04 0.00 -0.04 1.68 1.81 1ml3D1 LYS 58 HE2 0.22 -0.01 -0.01 -0.04 2.99 3.15 1ml3D1 LYS 58 HE3 0.09 -0.03 0.00 -0.04 2.99 3.01 1ml3D1 PHE 59 H 0.10 0.53 0.25 -0.55 8.34 8.67 1ml3D1 PHE 59 HA 0.03 -0.04 0.41 -0.75 4.62 4.27 1ml3D1 PHE 59 HB2 -0.00 0.36 0.16 -0.04 3.15 3.63 1ml3D1 PHE 59 HB3 -0.03 -0.01 0.14 -0.04 3.06 3.12 1ml3D1 PHE 59 HD2 0.14 0.07 -0.03 -0.04 7.28 7.43 1ml3D1 PHE 59 HE2 0.27 -0.02 -0.07 -0.04 7.38 7.52 1ml3D1 PHE 59 HZ 0.21 -0.02 -0.08 -0.04 7.32 7.39 1ml3D1 LYS 60 H -0.35 0.10 0.20 -0.55 8.42 7.82 1ml3D1 LYS 60 HA -0.28 0.10 0.41 -0.75 4.32 3.80 1ml3D1 LYS 60 HB2 -0.98 -0.03 0.08 -0.04 1.87 0.89 1ml3D1 LYS 60 HB3 -0.56 -0.02 0.09 -0.04 1.79 1.25 1ml3D1 LYS 60 HG2 -0.19 -0.00 0.05 -0.04 1.46 1.28 1ml3D1 LYS 60 HG3 -0.17 0.09 0.12 -0.04 1.46 1.45 1ml3D1 LYS 60 HD2 -0.17 -0.01 0.03 -0.04 1.69 1.50 1ml3D1 LYS 60 HD3 -0.19 -0.02 0.03 -0.04 1.68 1.45 1ml3D1 LYS 60 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 1ml3D1 LYS 60 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.89 1ml3D1 TYR 61 H -1.13 0.03 -0.29 -0.55 8.29 6.35 1ml3D1 TYR 61 HA -0.18 0.16 0.87 -0.75 4.56 4.66 1ml3D1 TYR 61 HB2 -0.59 -0.02 -0.06 -0.04 3.06 2.35 1ml3D1 TYR 61 HB3 -0.15 0.02 0.00 -0.04 2.98 2.82 1ml3D1 TYR 61 HD2 -0.64 -0.01 -0.05 -0.04 7.15 6.42 1ml3D1 TYR 61 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 1ml3D1 GLU 62 H 0.08 0.10 0.13 -0.55 8.60 8.35 1ml3D1 GLU 62 HA 0.09 0.11 0.48 -0.75 4.29 4.21 1ml3D1 GLU 62 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 1ml3D1 GLU 62 HB3 0.08 -0.08 0.08 -0.04 1.99 2.03 1ml3D1 GLU 62 HG2 0.08 0.03 -0.14 -0.04 2.34 2.26 1ml3D1 GLU 62 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1ml3D1 VAL 63 H 0.14 0.21 0.20 -0.55 8.24 8.24 1ml3D1 VAL 63 HA 0.18 0.29 1.11 -0.75 4.13 4.95 1ml3D1 VAL 63 HB 0.15 -0.02 0.12 -0.04 2.12 2.32 1ml3D1 VAL 63 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 1ml3D1 VAL 63 HG23 0.38 0.05 -0.19 -0.04 0.95 1.15 1ml3D1 THR 64 H 0.10 0.68 0.35 -0.55 8.28 8.87 1ml3D1 THR 64 HA 0.08 0.18 0.91 -0.75 4.39 4.81 1ml3D1 THR 64 HB 0.07 0.00 -0.09 -0.04 4.32 4.26 1ml3D1 THR 64 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 1ml3D1 THR 65 H 0.05 0.22 0.21 -0.55 8.28 8.22 1ml3D1 THR 65 HA 0.03 0.32 1.03 -0.75 4.39 5.01 1ml3D1 THR 65 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 1ml3D1 THR 65 HG23 0.07 -0.03 -0.44 -0.04 1.22 0.77 1ml3D1 THR 66 H -0.00 0.60 0.34 -0.55 8.28 8.67 1ml3D1 THR 66 HA 0.01 0.12 0.57 -0.75 4.39 4.34 1ml3D1 THR 66 HB -0.00 0.13 0.03 -0.04 4.32 4.44 1ml3D1 THR 66 HG23 0.01 0.04 0.02 -0.04 1.22 1.26 1ml3D1 LYS 67 H -0.00 0.24 0.12 -0.55 8.42 8.23 1ml3D1 LYS 67 HA -0.01 -0.07 0.87 -0.75 4.32 4.36 1ml3D1 LYS 67 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.80 1ml3D1 LYS 67 HB3 -0.01 0.04 -0.12 -0.04 1.79 1.67 1ml3D1 LYS 67 HG2 -0.00 0.00 -0.37 -0.04 1.46 1.05 1ml3D1 LYS 67 HG3 0.00 -0.11 -0.16 -0.04 1.46 1.15 1ml3D1 LYS 67 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 1ml3D1 LYS 67 HD3 -0.00 0.22 -0.12 -0.04 1.68 1.74 1ml3D1 LYS 67 HE2 0.00 -0.01 -0.45 -0.04 2.99 2.50 1ml3D1 LYS 67 HE3 0.01 -0.17 -0.08 -0.04 2.99 2.70 1ml3D1 SER 68 H -0.02 0.12 0.15 -0.55 8.46 8.16 1ml3D1 SER 68 HA -0.02 0.16 0.51 -0.75 4.49 4.38 1ml3D1 SER 68 HB2 -0.02 0.08 0.03 -0.04 3.95 3.99 1ml3D1 SER 68 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 1ml3D1 SER 69 H -0.01 0.08 -0.04 -0.55 8.46 7.94 1ml3D1 SER 69 HA -0.01 0.24 0.54 -0.75 4.49 4.51 1ml3D1 SER 69 HB2 -0.01 0.19 -0.05 -0.04 3.95 4.04 1ml3D1 SER 69 HB3 -0.01 -0.05 -0.07 -0.04 3.93 3.76 1ml3D1 PRO 70 HA -0.00 0.11 0.39 -0.51 4.44 4.43 1ml3D1 PRO 70 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1ml3D1 PRO 70 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1ml3D1 PRO 70 HG2 -0.00 0.07 0.07 -0.04 2.03 2.12 1ml3D1 PRO 70 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1ml3D1 PRO 70 HD2 -0.00 0.12 0.17 -0.04 3.68 3.92 1ml3D1 PRO 70 HD3 -0.00 0.19 0.14 -0.04 3.65 3.94 1ml3D1 SER 71 H -0.01 0.03 -0.54 -0.55 8.46 7.41 1ml3D1 SER 71 HA -0.00 0.08 0.34 -0.75 4.49 4.15 1ml3D1 SER 71 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1ml3D1 SER 71 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 1ml3D1 VAL 72 H -0.01 0.40 -0.62 -0.55 8.24 7.46 1ml3D1 VAL 72 HA -0.01 0.07 0.77 -0.75 4.13 4.20 1ml3D1 VAL 72 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 1ml3D1 VAL 72 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 1ml3D1 VAL 72 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.89 1ml3D1 ALA 73 H -0.00 0.06 0.15 -0.55 8.40 8.06 1ml3D1 ALA 73 HA 0.00 0.14 0.47 -0.75 4.34 4.20 1ml3D1 ALA 73 HB3 0.00 -0.03 0.13 -0.04 1.41 1.48 1ml3D1 LYS 74 H 0.01 0.06 0.09 -0.55 8.42 8.02 1ml3D1 LYS 74 HA 0.01 0.21 0.85 -0.75 4.32 4.64 1ml3D1 LYS 74 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1ml3D1 LYS 74 HB3 0.03 -0.03 0.08 -0.04 1.79 1.82 1ml3D1 LYS 74 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1ml3D1 LYS 74 HG3 0.01 -0.02 -0.15 -0.04 1.46 1.27 1ml3D1 LYS 74 HD2 0.01 0.04 -0.01 -0.04 1.69 1.70 1ml3D1 LYS 74 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1ml3D1 LYS 74 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1ml3D1 LYS 74 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 1ml3D1 ASP 75 H 0.02 0.10 0.10 -0.55 8.40 8.07 1ml3D1 ASP 75 HA -0.00 0.03 0.18 -0.75 4.63 4.09 1ml3D1 ASP 75 HB2 0.03 -0.14 0.09 -0.04 2.71 2.65 1ml3D1 ASP 75 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 1ml3D1 ASP 76 H -0.03 0.22 0.43 -0.55 8.40 8.48 1ml3D1 ASP 76 HA -0.08 0.29 1.11 -0.75 4.63 5.20 1ml3D1 ASP 76 HB2 -0.08 0.07 0.36 -0.04 2.71 3.01 1ml3D1 ASP 76 HB3 -0.04 0.07 0.09 -0.04 2.70 2.78 1ml3D1 THR 77 H -0.04 0.37 0.34 -0.55 8.28 8.40 1ml3D1 THR 77 HA -0.11 0.32 1.20 -0.75 4.39 5.04 1ml3D1 THR 77 HB -0.03 -0.07 -0.13 -0.04 4.32 4.04 1ml3D1 THR 77 HG23 -0.04 0.06 -0.26 -0.04 1.22 0.94 1ml3D1 LEU 78 H -0.10 0.74 0.36 -0.55 8.37 8.82 1ml3D1 LEU 78 HA -0.00 0.18 0.88 -0.75 4.35 4.65 1ml3D1 LEU 78 HB2 -0.13 0.06 0.13 -0.04 1.64 1.66 1ml3D1 LEU 78 HB3 -0.04 0.04 -0.08 -0.04 1.64 1.52 1ml3D1 LEU 78 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 1ml3D1 LEU 78 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.68 1ml3D1 LEU 78 HD23 -0.23 -0.00 -0.15 -0.04 0.89 0.46 1ml3D1 VAL 79 H 0.06 0.84 0.29 -0.55 8.24 8.87 1ml3D1 VAL 79 HA 0.07 0.48 0.92 -0.75 4.13 4.85 1ml3D1 VAL 79 HB 0.06 -0.13 -0.05 -0.04 2.12 1.96 1ml3D1 VAL 79 HG13 0.05 -0.03 -0.29 -0.04 0.97 0.65 1ml3D1 VAL 79 HG23 0.02 0.02 -0.46 -0.04 0.95 0.50 1ml3D1 VAL 80 H 0.18 0.70 0.10 -0.55 8.24 8.66 1ml3D1 VAL 80 HA 0.19 0.31 0.97 -0.75 4.13 4.85 1ml3D1 VAL 80 HB 0.30 0.02 0.11 -0.04 2.12 2.51 1ml3D1 VAL 80 HG13 0.25 0.02 -0.12 -0.04 0.97 1.09 1ml3D1 VAL 80 HG23 0.38 -0.01 -0.20 -0.04 0.95 1.09 1ml3D1 ASN 81 H 0.11 0.25 0.04 -0.55 8.53 8.38 1ml3D1 ASN 81 HA 0.07 0.01 0.32 -0.75 4.76 4.39 1ml3D1 ASN 81 HB2 0.05 -0.04 -0.01 -0.04 2.88 2.84 1ml3D1 ASN 81 HB3 0.03 0.19 0.08 -0.04 2.79 3.05 1ml3D1 ASN 81 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 1ml3D1 ASN 81 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 1ml3D1 GLY 82 H 0.07 0.04 -0.23 -0.55 8.43 7.76 1ml3D1 GLY 82 HA2 0.04 -0.03 0.20 -0.51 4.01 3.72 1ml3D1 GLY 82 HA3 0.05 0.16 0.40 -0.51 4.01 4.11 1ml3D1 HIS 83 H 0.17 0.27 -0.75 -0.55 8.41 7.55 1ml3D1 HIS 83 HA 0.03 0.17 0.77 -0.75 4.63 4.84 1ml3D1 HIS 83 HB2 0.03 0.14 -0.04 -0.04 3.26 3.34 1ml3D1 HIS 83 HB3 0.08 -0.07 0.04 -0.04 3.20 3.21 1ml3D1 HIS 83 HD2 0.01 0.06 -0.06 -0.04 6.97 6.94 1ml3D1 HIS 83 HE1 0.06 0.16 -0.04 -0.04 7.75 7.88 1ml3D1 ARG 84 H -0.37 0.20 0.15 -0.55 8.46 7.89 1ml3D1 ARG 84 HA -0.01 0.34 1.02 -0.75 4.34 4.93 1ml3D1 ARG 84 HB2 -0.13 0.02 0.11 -0.04 1.90 1.87 1ml3D1 ARG 84 HB3 -0.06 -0.03 -0.08 -0.04 1.80 1.58 1ml3D1 ARG 84 HG2 -0.03 -0.03 -0.19 -0.04 1.67 1.38 1ml3D1 ARG 84 HG3 -0.04 -0.03 -0.33 -0.04 1.67 1.23 1ml3D1 ARG 84 HD2 -0.05 0.05 -0.03 -0.04 3.22 3.15 1ml3D1 ARG 84 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 1ml3D1 ILE 85 H -0.02 0.52 0.31 -0.55 8.25 8.51 1ml3D1 ILE 85 HA -0.01 0.47 0.96 -0.75 4.18 4.84 1ml3D1 ILE 85 HB -0.13 -0.18 0.04 -0.04 1.89 1.58 1ml3D1 ILE 85 HG12 0.07 -0.10 -0.19 -0.04 1.49 1.23 1ml3D1 ILE 85 HG13 0.23 0.35 -0.34 -0.04 1.21 1.41 1ml3D1 ILE 85 HG23 -0.13 0.01 -0.37 -0.04 0.93 0.40 1ml3D1 ILE 85 HD13 0.19 -0.04 -0.26 -0.04 0.88 0.72 1ml3D1 LEU 86 H -0.05 0.72 0.41 -0.55 8.37 8.91 1ml3D1 LEU 86 HA -0.11 0.09 0.79 -0.75 4.35 4.37 1ml3D1 LEU 86 HB2 -0.05 0.05 0.11 -0.04 1.64 1.70 1ml3D1 LEU 86 HB3 -0.04 0.01 0.16 -0.04 1.64 1.73 1ml3D1 LEU 86 HG -0.09 -0.02 -0.29 -0.04 1.64 1.21 1ml3D1 LEU 86 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 1ml3D1 LEU 86 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 1ml3D1 CYS 87 H -0.20 0.71 0.43 -0.55 8.50 8.90 1ml3D1 CYS 87 HA -0.43 0.20 0.89 -0.75 4.58 4.48 1ml3D1 CYS 87 HB2 -0.33 0.11 0.35 -0.04 2.97 3.06 1ml3D1 CYS 87 HB3 -0.74 -0.07 0.06 -0.04 2.97 2.18 1ml3D1 VAL 88 H -0.13 0.40 0.21 -0.55 8.24 8.17 1ml3D1 VAL 88 HA -0.09 0.08 0.64 -0.75 4.13 4.00 1ml3D1 VAL 88 HB -0.09 -0.07 -0.11 -0.04 2.12 1.81 1ml3D1 VAL 88 HG13 -0.18 -0.01 -0.24 -0.04 0.97 0.49 1ml3D1 VAL 88 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.70 1ml3D1 LYS 89 H -0.05 0.12 0.13 -0.55 8.42 8.06 1ml3D1 LYS 89 HA 0.04 0.16 0.44 -0.75 4.32 4.22 1ml3D1 LYS 89 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1ml3D1 LYS 89 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.81 1ml3D1 LYS 89 HG2 0.01 0.22 -0.23 -0.04 1.46 1.42 1ml3D1 LYS 89 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1ml3D1 LYS 89 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 1ml3D1 LYS 89 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1ml3D1 LYS 89 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1ml3D1 LYS 89 HE3 0.03 0.05 0.06 -0.04 2.99 3.09 1ml3D1 ALA 90 H 0.08 0.47 0.12 -0.55 8.40 8.51 1ml3D1 ALA 90 HA 0.06 -0.06 0.21 -0.75 4.34 3.81 1ml3D1 ALA 90 HB3 0.10 -0.04 -0.22 -0.04 1.41 1.21 1ml3D1 GLN 91 H 0.07 0.13 0.04 -0.55 8.47 8.16 1ml3D1 GLN 91 HA 0.01 0.19 0.83 -0.75 4.36 4.64 1ml3D1 GLN 91 HB2 -0.06 -0.06 -0.12 -0.04 2.15 1.88 1ml3D1 GLN 91 HB3 -0.05 -0.02 -0.09 -0.04 2.02 1.81 1ml3D1 GLN 91 HG2 -0.09 0.14 -0.28 -0.04 2.40 2.13 1ml3D1 GLN 91 HG3 -0.14 -0.00 -0.34 -0.04 2.39 1.88 1ml3D1 GLN 91 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.78 1ml3D1 GLN 91 HE22 -0.07 0.08 -0.14 -0.04 7.69 7.52 1ml3D1 ARG 92 H 0.04 0.21 0.07 -0.55 8.46 8.23 1ml3D1 ARG 92 HA 0.16 0.05 0.37 -0.75 4.34 4.17 1ml3D1 ARG 92 HB2 0.06 0.02 0.08 -0.04 1.90 2.02 1ml3D1 ARG 92 HB3 0.04 -0.01 0.10 -0.04 1.80 1.89 1ml3D1 ARG 92 HG2 0.08 0.01 -0.28 -0.04 1.67 1.44 1ml3D1 ARG 92 HG3 0.09 -0.01 0.03 -0.04 1.67 1.74 1ml3D1 ARG 92 HD2 0.03 0.01 -0.02 -0.04 3.22 3.21 1ml3D1 ARG 92 HD3 0.04 0.00 -0.04 -0.04 3.22 3.18 1ml3D1 ASN 93 H -0.01 0.08 -0.26 -0.55 8.53 7.80 1ml3D1 ASN 93 HA -0.13 0.26 0.87 -0.75 4.76 5.01 1ml3D1 ASN 93 HB2 -0.02 0.06 -0.10 -0.04 2.88 2.78 1ml3D1 ASN 93 HB3 -0.05 -0.01 0.06 -0.04 2.79 2.75 1ml3D1 ASN 93 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 1ml3D1 ASN 93 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1ml3D1 PRO 94 HA -0.30 0.04 0.31 -0.51 4.44 3.98 1ml3D1 PRO 94 HB2 -0.56 -0.01 0.04 -0.04 2.28 1.71 1ml3D1 PRO 94 HB3 -1.29 0.01 -0.01 -0.04 2.02 0.69 1ml3D1 PRO 94 HG2 -1.26 0.12 0.04 -0.04 2.03 0.89 1ml3D1 PRO 94 HG3 -1.51 -0.01 0.01 -0.04 2.03 0.47 1ml3D1 PRO 94 HD2 -0.50 0.14 0.21 -0.04 3.68 3.49 1ml3D1 PRO 94 HD3 -0.94 0.29 0.13 -0.04 3.65 3.09 1ml3D1 ALA 95 H -0.19 0.08 -0.26 -0.55 8.40 7.48 1ml3D1 ALA 95 HA -0.06 0.40 0.34 -0.75 4.34 4.27 1ml3D1 ALA 95 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.33 1ml3D1 ASP 96 H -0.13 0.34 -0.51 -0.55 8.40 7.55 1ml3D1 ASP 96 HA -0.09 0.17 0.60 -0.75 4.63 4.55 1ml3D1 ASP 96 HB2 -0.10 0.01 0.02 -0.04 2.71 2.60 1ml3D1 ASP 96 HB3 -0.08 -0.02 0.05 -0.04 2.70 2.61 1ml3D1 LEU 97 H -0.24 0.36 -0.15 -0.55 8.37 7.79 1ml3D1 LEU 97 HA -0.38 0.07 0.36 -0.75 4.35 3.64 1ml3D1 LEU 97 HB2 -0.77 0.15 0.09 -0.04 1.64 1.07 1ml3D1 LEU 97 HB3 -1.73 -0.04 -0.08 -0.04 1.64 -0.26 1ml3D1 LEU 97 HG -0.50 -0.08 -0.08 -0.04 1.64 0.95 1ml3D1 LEU 97 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.46 1ml3D1 LEU 97 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1ml3D1 PRO 98 HA -0.11 0.18 0.54 -0.51 4.44 4.54 1ml3D1 PRO 98 HB2 -0.07 -0.02 0.16 -0.04 2.28 2.31 1ml3D1 PRO 98 HB3 -0.11 0.07 0.11 -0.04 2.02 2.04 1ml3D1 PRO 98 HG2 -0.24 0.00 -0.08 -0.04 2.03 1.67 1ml3D1 PRO 98 HG3 -0.16 0.01 0.03 -0.04 2.03 1.87 1ml3D1 PRO 98 HD2 -0.50 0.01 0.11 -0.04 3.68 3.26 1ml3D1 PRO 98 HD3 -0.24 0.20 0.15 -0.04 3.65 3.72 1ml3D1 TRP 99 H -0.21 0.42 -0.57 -0.55 7.97 7.05 1ml3D1 TRP 99 HA 0.01 -0.06 0.23 -0.75 4.62 4.05 1ml3D1 TRP 99 HB2 0.02 0.17 -0.37 -0.04 3.23 3.00 1ml3D1 TRP 99 HB3 0.02 0.13 -0.30 -0.04 3.23 3.03 1ml3D1 TRP 99 HD1 0.11 0.18 0.01 -0.04 7.22 7.48 1ml3D1 TRP 99 HE1 0.78 -0.09 -0.06 -0.04 10.20 10.79 1ml3D1 TRP 99 HE3 0.01 0.04 -0.18 -0.04 7.59 7.42 1ml3D1 TRP 99 HZ2 0.01 -0.08 -0.17 -0.04 7.44 7.17 1ml3D1 TRP 99 HZ3 -0.00 -0.01 -0.18 -0.04 7.13 6.89 1ml3D1 TRP 99 HH2 0.01 -0.07 -0.38 -0.04 7.19 6.71 1ml3D1 GLY 100 H 0.17 0.78 0.12 -0.55 8.43 8.95 1ml3D1 GLY 100 HA2 0.10 0.12 0.42 -0.51 4.01 4.14 1ml3D1 GLY 100 HA3 0.08 0.07 0.35 -0.51 4.01 4.00 1ml3D1 LYS 101 H 0.04 0.08 -0.16 -0.55 8.42 7.82 1ml3D1 LYS 101 HA 0.03 0.04 0.35 -0.75 4.32 3.99 1ml3D1 LYS 101 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 1ml3D1 LYS 101 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 1ml3D1 LYS 101 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1ml3D1 LYS 101 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1ml3D1 LYS 101 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1ml3D1 LYS 101 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1ml3D1 LYS 101 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1ml3D1 LYS 101 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1ml3D1 LEU 102 H 0.11 0.32 -0.59 -0.55 8.37 7.66 1ml3D1 LEU 102 HA 0.06 0.12 0.76 -0.75 4.35 4.52 1ml3D1 LEU 102 HB2 0.21 0.13 0.07 -0.04 1.64 2.01 1ml3D1 LEU 102 HB3 0.17 -0.09 -0.08 -0.04 1.64 1.60 1ml3D1 LEU 102 HG 0.06 -0.00 -0.04 -0.04 1.64 1.62 1ml3D1 LEU 102 HD13 0.01 0.04 -0.20 -0.04 0.93 0.75 1ml3D1 LEU 102 HD23 0.10 -0.04 -0.16 -0.04 0.89 0.75 1ml3D1 GLY 103 H 0.10 0.48 0.04 -0.55 8.43 8.51 1ml3D1 GLY 103 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 1ml3D1 GLY 103 HA3 0.05 0.08 0.59 -0.51 4.01 4.22 1ml3D1 VAL 104 H 0.15 0.32 -0.08 -0.55 8.24 8.07 1ml3D1 VAL 104 HA 0.00 0.04 0.36 -0.75 4.13 3.79 1ml3D1 VAL 104 HB 0.14 -0.03 -0.02 -0.04 2.12 2.17 1ml3D1 VAL 104 HG13 -0.65 -0.03 -0.39 -0.04 0.97 -0.14 1ml3D1 VAL 104 HG23 0.20 -0.01 -0.24 -0.04 0.95 0.86 1ml3D1 GLU 105 H 0.02 0.37 0.33 -0.55 8.60 8.77 1ml3D1 GLU 105 HA -0.10 0.14 0.86 -0.75 4.29 4.44 1ml3D1 GLU 105 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 1ml3D1 GLU 105 HB3 0.19 0.01 0.21 -0.04 1.99 2.36 1ml3D1 GLU 105 HG2 -0.49 -0.06 -0.08 -0.04 2.34 1.67 1ml3D1 GLU 105 HG3 -0.15 -0.03 0.12 -0.04 2.34 2.25 1ml3D1 TYR 106 H 0.07 0.56 0.31 -0.55 8.29 8.68 1ml3D1 TYR 106 HA -0.17 0.27 1.04 -0.75 4.56 4.95 1ml3D1 TYR 106 HB2 -0.13 0.01 0.05 -0.04 3.06 2.95 1ml3D1 TYR 106 HB3 -0.14 -0.06 -0.10 -0.04 2.98 2.64 1ml3D1 TYR 106 HD2 -0.09 -0.04 -0.10 -0.04 7.15 6.88 1ml3D1 TYR 106 HE2 -0.06 0.02 -0.10 -0.04 6.85 6.66 1ml3D1 VAL 107 H -0.23 0.56 0.25 -0.55 8.24 8.28 1ml3D1 VAL 107 HA -0.43 0.26 1.20 -0.75 4.13 4.41 1ml3D1 VAL 107 HB -1.40 0.01 -0.08 -0.04 2.12 0.61 1ml3D1 VAL 107 HG13 -0.49 -0.01 0.02 -0.04 0.97 0.45 1ml3D1 VAL 107 HG23 -0.62 -0.04 -0.28 -0.04 0.95 -0.04 1ml3D1 ILE 108 H -0.14 0.67 0.38 -0.55 8.25 8.61 1ml3D1 ILE 108 HA -0.04 0.14 0.78 -0.75 4.18 4.31 1ml3D1 ILE 108 HB 0.01 -0.08 0.21 -0.04 1.89 2.00 1ml3D1 ILE 108 HG12 -0.05 0.03 -0.09 -0.04 1.49 1.34 1ml3D1 ILE 108 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1ml3D1 ILE 108 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1ml3D1 ILE 108 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.69 1ml3D1 GLU 109 H 0.02 0.71 0.27 -0.55 8.60 9.06 1ml3D1 GLU 109 HA 0.13 0.13 0.90 -0.75 4.29 4.70 1ml3D1 GLU 109 HB2 0.13 0.08 0.00 -0.04 2.09 2.26 1ml3D1 GLU 109 HB3 0.12 0.04 0.12 -0.04 1.99 2.23 1ml3D1 GLU 109 HG2 0.34 0.19 0.02 -0.04 2.34 2.85 1ml3D1 GLU 109 HG3 0.22 -0.16 -0.09 -0.04 2.34 2.27 1ml3D1 SER 110 H 0.16 0.80 0.28 -0.55 8.46 9.14 1ml3D1 SER 110 HA 0.10 0.12 1.00 -0.75 4.49 4.95 1ml3D1 SER 110 HB2 0.09 -0.15 0.22 -0.04 3.95 4.06 1ml3D1 SER 110 HB3 0.10 0.03 -0.12 -0.04 3.93 3.90 1ml3D1 THR 111 H 0.14 0.05 0.04 -0.55 8.28 7.97 1ml3D1 THR 111 HA 0.07 0.16 0.81 -0.75 4.39 4.68 1ml3D1 THR 111 HB 0.01 0.07 0.04 -0.04 4.32 4.40 1ml3D1 THR 111 HG23 0.25 0.04 -0.17 -0.04 1.22 1.30 1ml3D1 GLY 112 H 0.03 0.02 -0.06 -0.55 8.43 7.88 1ml3D1 GLY 112 HA2 -0.01 0.04 0.20 -0.51 4.01 3.74 1ml3D1 GLY 112 HA3 -0.02 0.18 0.49 -0.51 4.01 4.14 1ml3D1 LEU 113 H -0.24 -0.14 -0.16 -0.55 8.37 7.28 1ml3D1 LEU 113 HA -0.23 0.28 0.87 -0.75 4.35 4.51 1ml3D1 LEU 113 HB2 -0.74 -0.10 -0.09 -0.04 1.64 0.67 1ml3D1 LEU 113 HB3 -1.18 0.07 -0.07 -0.04 1.64 0.42 1ml3D1 LEU 113 HG -0.22 0.03 0.00 -0.04 1.64 1.40 1ml3D1 LEU 113 HD13 -0.12 0.05 -0.19 -0.04 0.93 0.63 1ml3D1 LEU 113 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 1ml3D1 PHE 114 H -0.13 -0.09 -0.05 -0.55 8.34 7.51 1ml3D1 PHE 114 HA 0.05 0.23 0.90 -0.75 4.62 5.05 1ml3D1 PHE 114 HB2 0.14 -0.02 0.11 -0.04 3.15 3.33 1ml3D1 PHE 114 HB3 0.06 0.04 -0.09 -0.04 3.06 3.04 1ml3D1 PHE 114 HD2 0.10 -0.02 -0.06 -0.04 7.28 7.26 1ml3D1 PHE 114 HE2 0.07 0.08 -0.02 -0.04 7.38 7.47 1ml3D1 PHE 114 HZ 0.04 0.20 -0.08 -0.04 7.32 7.44 1ml3D1 THR 115 H 0.07 0.26 -0.31 -0.55 8.28 7.75 1ml3D1 THR 115 HA 0.11 0.17 0.54 -0.75 4.39 4.45 1ml3D1 THR 115 HB 0.05 0.27 0.12 -0.04 4.32 4.71 1ml3D1 THR 115 HG23 0.04 -0.04 -0.20 -0.04 1.22 0.98 1ml3D1 ALA 116 H 0.12 0.06 -0.32 -0.55 8.40 7.71 1ml3D1 ALA 116 HA 0.06 0.15 0.77 -0.75 4.34 4.56 1ml3D1 ALA 116 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 1ml3D1 LYS 117 H 0.06 0.94 0.37 -0.55 8.42 9.23 1ml3D1 LYS 117 HA 0.08 0.05 0.27 -0.75 4.32 3.96 1ml3D1 LYS 117 HB2 0.05 -0.06 -0.03 -0.04 1.87 1.80 1ml3D1 LYS 117 HB3 0.05 -0.04 0.13 -0.04 1.79 1.88 1ml3D1 LYS 117 HG2 0.05 0.01 -0.30 -0.04 1.46 1.18 1ml3D1 LYS 117 HG3 0.07 -0.02 -0.04 -0.04 1.46 1.42 1ml3D1 LYS 117 HD2 0.06 -0.04 -0.47 -0.04 1.69 1.20 1ml3D1 LYS 117 HD3 0.05 0.27 -0.36 -0.04 1.68 1.60 1ml3D1 LYS 117 HE2 0.06 0.11 -0.04 -0.04 2.99 3.09 1ml3D1 LYS 117 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 1ml3D1 ALA 118 H 0.05 0.06 -0.24 -0.55 8.40 7.72 1ml3D1 ALA 118 HA 0.03 0.14 0.37 -0.75 4.34 4.12 1ml3D1 ALA 118 HB3 0.03 0.01 0.03 -0.04 1.41 1.45 1ml3D1 ALA 119 H 0.07 0.15 -0.20 -0.55 8.40 7.88 1ml3D1 ALA 119 HA 0.00 0.10 0.49 -0.75 4.34 4.18 1ml3D1 ALA 119 HB3 0.19 -0.01 0.11 -0.04 1.41 1.66 1ml3D1 ALA 120 H 0.09 0.51 -0.17 -0.55 8.40 8.28 1ml3D1 ALA 120 HA 0.07 -0.01 0.44 -0.75 4.34 4.08 1ml3D1 ALA 120 HB3 0.16 0.07 -0.00 -0.04 1.41 1.59 1ml3D1 GLU 121 H 0.03 0.48 -0.28 -0.55 8.60 8.29 1ml3D1 GLU 121 HA 0.06 0.05 0.34 -0.75 4.29 3.98 1ml3D1 GLU 121 HB2 0.01 0.15 0.06 -0.04 2.09 2.27 1ml3D1 GLU 121 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1ml3D1 GLU 121 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 1ml3D1 GLU 121 HG3 0.05 0.15 0.04 -0.04 2.34 2.54 1ml3D1 GLY 122 H -0.11 0.33 -0.87 -0.55 8.43 7.24 1ml3D1 GLY 122 HA2 -0.07 0.07 0.36 -0.51 4.01 3.86 1ml3D1 GLY 122 HA3 -0.21 -0.03 0.23 -0.51 4.01 3.48 1ml3D1 HIS 123 H -0.12 0.47 -0.25 -0.55 8.41 7.95 1ml3D1 HIS 123 HA 0.38 0.11 0.25 -0.75 4.63 4.62 1ml3D1 HIS 123 HB2 0.05 0.11 -0.04 -0.04 3.26 3.35 1ml3D1 HIS 123 HB3 0.01 0.00 -0.09 -0.04 3.20 3.08 1ml3D1 HIS 123 HD2 0.07 0.13 0.09 -0.04 6.97 7.21 1ml3D1 HIS 123 HE1 0.31 -0.06 -0.04 -0.04 7.75 7.93 1ml3D1 LEU 124 H 0.10 0.23 -0.39 -0.55 8.37 7.76 1ml3D1 LEU 124 HA 0.06 0.39 0.51 -0.75 4.35 4.55 1ml3D1 LEU 124 HB2 0.03 0.08 0.10 -0.04 1.64 1.80 1ml3D1 LEU 124 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 1ml3D1 LEU 124 HG 0.02 0.13 -0.29 -0.04 1.64 1.46 1ml3D1 LEU 124 HD13 0.08 -0.09 -0.13 -0.04 0.93 0.75 1ml3D1 LEU 124 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1ml3D1 ARG 125 H 0.04 0.28 -0.18 -0.55 8.46 8.05 1ml3D1 ARG 125 HA 0.02 0.05 0.40 -0.75 4.34 4.05 1ml3D1 ARG 125 HB2 -0.00 0.10 0.13 -0.04 1.90 2.08 1ml3D1 ARG 125 HB3 -0.00 -0.03 0.11 -0.04 1.80 1.83 1ml3D1 ARG 125 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1ml3D1 ARG 125 HG3 -0.01 0.09 0.08 -0.04 1.67 1.79 1ml3D1 ARG 125 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 1ml3D1 ARG 125 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1ml3D1 GLY 126 H 0.14 0.13 -0.62 -0.55 8.43 7.54 1ml3D1 GLY 126 HA2 0.05 0.18 0.53 -0.51 4.01 4.25 1ml3D1 GLY 126 HA3 0.18 -0.03 0.30 -0.51 4.01 3.94 1ml3D1 GLY 127 H 0.13 0.50 -0.43 -0.55 8.43 8.08 1ml3D1 GLY 127 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 1ml3D1 GLY 127 HA3 0.13 -0.02 0.88 -0.51 4.01 4.50 1ml3D1 ALA 128 H 0.15 0.32 0.19 -0.55 8.40 8.51 1ml3D1 ALA 128 HA -0.08 0.40 0.71 -0.75 4.34 4.62 1ml3D1 ALA 128 HB3 -0.22 -0.06 -0.28 -0.04 1.41 0.80 1ml3D1 ARG 129 H -0.18 0.38 0.35 -0.55 8.46 8.45 1ml3D1 ARG 129 HA -0.04 0.14 0.86 -0.75 4.34 4.55 1ml3D1 ARG 129 HB2 -0.25 0.03 0.14 -0.04 1.90 1.78 1ml3D1 ARG 129 HB3 -0.07 -0.03 0.10 -0.04 1.80 1.76 1ml3D1 ARG 129 HG2 -0.03 0.03 -0.14 -0.04 1.67 1.48 1ml3D1 ARG 129 HG3 -0.08 0.04 0.08 -0.04 1.67 1.67 1ml3D1 ARG 129 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1ml3D1 ARG 129 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.13 1ml3D1 LYS 130 H -0.31 0.48 0.36 -0.55 8.42 8.39 1ml3D1 LYS 130 HA -0.06 0.37 0.94 -0.75 4.32 4.82 1ml3D1 LYS 130 HB2 -0.80 -0.08 0.05 -0.04 1.87 1.00 1ml3D1 LYS 130 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.60 1ml3D1 LYS 130 HG2 -0.41 -0.05 -0.39 -0.04 1.46 0.57 1ml3D1 LYS 130 HG3 -0.28 -0.05 -0.09 -0.04 1.46 1.00 1ml3D1 LYS 130 HD2 0.04 -0.06 0.13 -0.04 1.69 1.76 1ml3D1 LYS 130 HD3 -0.01 0.26 0.30 -0.04 1.68 2.19 1ml3D1 LYS 130 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1ml3D1 LYS 130 HE3 0.11 -0.10 0.02 -0.04 2.99 2.98 1ml3D1 VAL 131 H 0.00 0.57 0.32 -0.55 8.24 8.59 1ml3D1 VAL 131 HA -0.09 0.22 0.92 -0.75 4.13 4.43 1ml3D1 VAL 131 HB 0.07 -0.06 0.07 -0.04 2.12 2.16 1ml3D1 VAL 131 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1ml3D1 VAL 131 HG23 0.02 0.02 -0.29 -0.04 0.95 0.66 1ml3D1 VAL 132 H -0.03 0.51 0.30 -0.55 8.24 8.47 1ml3D1 VAL 132 HA 0.02 0.26 0.96 -0.75 4.13 4.61 1ml3D1 VAL 132 HB -0.02 -0.05 0.12 -0.04 2.12 2.13 1ml3D1 VAL 132 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 1ml3D1 VAL 132 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 1ml3D1 ILE 133 H 0.06 0.90 0.39 -0.55 8.25 9.05 1ml3D1 ILE 133 HA 0.10 0.07 0.77 -0.75 4.18 4.36 1ml3D1 ILE 133 HB 0.08 0.00 0.24 -0.04 1.89 2.17 1ml3D1 ILE 133 HG12 0.14 -0.01 -0.01 -0.04 1.49 1.57 1ml3D1 ILE 133 HG13 0.09 0.14 -0.01 -0.04 1.21 1.39 1ml3D1 ILE 133 HG23 0.10 -0.04 -0.12 -0.04 0.93 0.83 1ml3D1 ILE 133 HD13 0.10 -0.04 -0.16 -0.04 0.88 0.74 1ml3D1 SER 134 H 0.11 0.63 0.30 -0.55 8.46 8.96 1ml3D1 SER 134 HA 0.24 0.09 0.42 -0.75 4.49 4.49 1ml3D1 SER 134 HB2 0.30 -0.01 0.12 -0.04 3.95 4.32 1ml3D1 SER 134 HB3 0.13 0.01 0.00 -0.04 3.93 4.04 1ml3D1 ALA 135 H 0.13 0.56 -0.60 -0.55 8.40 7.94 1ml3D1 ALA 135 HA 0.02 0.14 0.43 -0.75 4.34 4.18 1ml3D1 ALA 135 HB3 0.02 0.00 -0.07 -0.04 1.41 1.32 1ml3D1 PRO 136 HA 0.04 -0.01 0.45 -0.51 4.44 4.41 1ml3D1 PRO 136 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 1ml3D1 PRO 136 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 1ml3D1 PRO 136 HG2 -0.00 -0.04 0.00 -0.04 2.03 1.95 1ml3D1 PRO 136 HG3 0.02 -0.08 -0.17 -0.04 2.03 1.75 1ml3D1 PRO 136 HD2 -0.00 0.11 0.14 -0.04 3.68 3.89 1ml3D1 PRO 136 HD3 -0.01 0.13 0.05 -0.04 3.65 3.78 1ml3D1 ALA 137 H 0.03 0.08 0.18 -0.55 8.40 8.15 1ml3D1 ALA 137 HA 0.04 0.37 1.07 -0.75 4.34 5.07 1ml3D1 ALA 137 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 1ml3D1 SER 138 H 0.04 0.43 0.46 -0.55 8.46 8.85 1ml3D1 SER 138 HA 0.03 0.15 0.72 -0.75 4.49 4.63 1ml3D1 SER 138 HB2 0.02 -0.00 0.13 -0.04 3.95 4.06 1ml3D1 SER 138 HB3 0.02 0.12 -0.13 -0.04 3.93 3.90 1ml3D1 GLY 139 H 0.03 0.26 0.20 -0.55 8.43 8.37 1ml3D1 GLY 139 HA2 0.03 0.11 0.38 -0.51 4.01 4.02 1ml3D1 GLY 139 HA3 0.04 0.01 0.85 -0.51 4.01 4.40 1ml3D1 GLY 140 H 0.03 -0.03 -0.09 -0.55 8.43 7.79 1ml3D1 GLY 140 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 1ml3D1 GLY 140 HA3 0.03 0.21 0.64 -0.51 4.01 4.39 1ml3D1 ALA 141 H 0.03 -0.09 -0.19 -0.55 8.40 7.61 1ml3D1 ALA 141 HA 0.05 0.21 0.65 -0.75 4.34 4.49 1ml3D1 ALA 141 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.36 1ml3D1 LYS 142 H -0.02 0.22 0.24 -0.55 8.42 8.31 1ml3D1 LYS 142 HA -0.09 0.07 0.44 -0.75 4.32 3.99 1ml3D1 LYS 142 HB2 -0.48 0.06 0.13 -0.04 1.87 1.54 1ml3D1 LYS 142 HB3 -0.29 -0.07 0.11 -0.04 1.79 1.50 1ml3D1 LYS 142 HG2 -0.95 0.01 -0.08 -0.04 1.46 0.40 1ml3D1 LYS 142 HG3 -0.21 0.02 -0.34 -0.04 1.46 0.88 1ml3D1 LYS 142 HD2 -0.12 -0.08 0.10 -0.04 1.69 1.54 1ml3D1 LYS 142 HD3 -0.26 0.00 0.03 -0.04 1.68 1.41 1ml3D1 LYS 142 HE2 -0.02 0.10 -0.04 -0.04 2.99 2.98 1ml3D1 LYS 142 HE3 -0.05 0.09 -0.02 -0.04 2.99 2.97 1ml3D1 THR 143 H -0.04 0.21 0.21 -0.55 8.28 8.11 1ml3D1 THR 143 HA -0.00 0.17 0.99 -0.75 4.39 4.79 1ml3D1 THR 143 HB -0.00 0.09 0.09 -0.04 4.32 4.45 1ml3D1 THR 143 HG23 0.01 -0.04 -0.24 -0.04 1.22 0.91 1ml3D1 LEU 144 H -0.00 0.72 0.31 -0.55 8.37 8.85 1ml3D1 LEU 144 HA 0.00 0.17 0.87 -0.75 4.35 4.64 1ml3D1 LEU 144 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.58 1ml3D1 LEU 144 HB3 0.03 -0.08 -0.15 -0.04 1.64 1.39 1ml3D1 LEU 144 HG 0.00 -0.04 -0.51 -0.04 1.64 1.05 1ml3D1 LEU 144 HD13 0.09 0.00 -0.13 -0.04 0.93 0.86 1ml3D1 LEU 144 HD23 0.07 0.04 -0.23 -0.04 0.89 0.74 1ml3D1 VAL 145 H -0.00 0.14 -0.03 -0.55 8.24 7.80 1ml3D1 VAL 145 HA -0.04 0.26 0.86 -0.75 4.13 4.45 1ml3D1 VAL 145 HB -0.02 -0.08 0.02 -0.04 2.12 2.00 1ml3D1 VAL 145 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 1ml3D1 VAL 145 HG23 -0.00 0.01 -0.35 -0.04 0.95 0.57 1ml3D1 MET 146 H -0.11 0.25 0.04 -0.55 8.47 8.10 1ml3D1 MET 146 HA -0.23 -0.06 0.40 -0.75 4.52 3.87 1ml3D1 MET 146 HB2 -0.16 0.03 0.10 -0.04 2.15 2.08 1ml3D1 MET 146 HB3 -0.31 0.10 -0.03 -0.04 2.03 1.75 1ml3D1 MET 146 HG2 -0.20 -0.02 0.03 -0.04 2.63 2.40 1ml3D1 MET 146 HG3 -0.23 0.09 -0.00 -0.04 2.56 2.37 1ml3D1 MET 146 HE3 -0.92 0.01 -0.06 -0.04 2.10 1.08 1ml3D1 GLY 147 H 0.38 0.08 0.16 -0.55 8.43 8.51 1ml3D1 GLY 147 HA2 0.07 0.11 0.35 -0.51 4.01 4.03 1ml3D1 GLY 147 HA3 -0.03 0.18 0.64 -0.51 4.01 4.29 1ml3D1 VAL 148 H -0.02 0.41 -0.20 -0.55 8.24 7.89 1ml3D1 VAL 148 HA -0.68 0.30 1.06 -0.75 4.13 4.05 1ml3D1 VAL 148 HB -0.08 -0.06 0.01 -0.04 2.12 1.95 1ml3D1 VAL 148 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 1ml3D1 VAL 148 HG23 -0.13 0.00 -0.41 -0.04 0.95 0.37 1ml3D1 ASN 149 H -0.04 0.23 0.22 -0.55 8.53 8.40 1ml3D1 ASN 149 HA -0.05 0.25 0.74 -0.75 4.76 4.94 1ml3D1 ASN 149 HB2 0.01 0.05 0.21 -0.04 2.88 3.11 1ml3D1 ASN 149 HB3 0.00 0.18 -0.10 -0.04 2.79 2.83 1ml3D1 ASN 149 HD21 0.00 0.30 0.16 -0.04 7.03 7.46 1ml3D1 ASN 149 HD22 0.01 0.05 0.12 -0.04 7.74 7.89 1ml3D1 HIS 150 H -0.05 0.13 0.04 -0.55 8.41 7.99 1ml3D1 HIS 150 HA -0.05 0.08 0.30 -0.75 4.63 4.21 1ml3D1 HIS 150 HB2 -0.31 0.10 -0.00 -0.04 3.26 3.01 1ml3D1 HIS 150 HB3 -0.20 -0.09 -0.21 -0.04 3.20 2.66 1ml3D1 HIS 150 HD2 -1.86 0.06 -0.24 -0.04 6.97 4.88 1ml3D1 HIS 150 HE1 -0.21 0.15 -0.00 -0.04 7.75 7.64 1ml3D1 HIS 151 H -0.45 0.09 -0.47 -0.55 8.41 7.02 1ml3D1 HIS 151 HA 0.09 0.15 0.52 -0.75 4.63 4.63 1ml3D1 HIS 151 HB2 -0.20 -0.01 -0.03 -0.04 3.26 2.99 1ml3D1 HIS 151 HB3 -0.04 0.06 0.11 -0.04 3.20 3.29 1ml3D1 HIS 151 HD2 -0.29 0.01 -0.06 -0.04 6.97 6.59 1ml3D1 HIS 151 HE1 0.15 0.03 -0.02 -0.04 7.75 7.86 1ml3D1 GLU 152 H 0.08 0.26 -0.71 -0.55 8.60 7.68 1ml3D1 GLU 152 HA 0.11 0.15 0.65 -0.75 4.29 4.44 1ml3D1 GLU 152 HB2 0.07 0.24 0.13 -0.04 2.09 2.48 1ml3D1 GLU 152 HB3 0.11 -0.08 0.11 -0.04 1.99 2.09 1ml3D1 GLU 152 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1ml3D1 GLU 152 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.20 1ml3D1 TYR 153 H 0.33 0.30 -0.28 -0.55 8.29 8.10 1ml3D1 TYR 153 HA 0.33 -0.03 0.43 -0.75 4.56 4.53 1ml3D1 TYR 153 HB2 0.20 -0.05 0.05 -0.04 3.06 3.22 1ml3D1 TYR 153 HB3 0.23 0.07 0.11 -0.04 2.98 3.35 1ml3D1 TYR 153 HD2 0.05 -0.03 -0.08 -0.04 7.15 7.05 1ml3D1 TYR 153 HE2 -0.00 0.14 -0.03 -0.04 6.85 6.92 1ml3D1 ASN 154 H 0.01 0.11 0.15 -0.55 8.53 8.26 1ml3D1 ASN 154 HA -0.34 0.27 0.82 -0.75 4.76 4.75 1ml3D1 ASN 154 HB2 -0.39 0.15 0.05 -0.04 2.88 2.65 1ml3D1 ASN 154 HB3 -0.89 -0.18 0.23 -0.04 2.79 1.91 1ml3D1 ASN 154 HD21 -0.12 0.01 -0.02 -0.04 7.03 6.86 1ml3D1 ASN 154 HD22 -0.16 0.03 -0.01 -0.04 7.74 7.56 1ml3D1 PRO 155 HA -0.53 0.10 0.31 -0.51 4.44 3.80 1ml3D1 PRO 155 HB2 -0.16 0.00 0.02 -0.04 2.28 2.10 1ml3D1 PRO 155 HB3 -0.09 0.06 -0.05 -0.04 2.02 1.91 1ml3D1 PRO 155 HG2 -0.11 0.13 -0.02 -0.04 2.03 1.99 1ml3D1 PRO 155 HG3 -0.15 -0.02 -0.14 -0.04 2.03 1.68 1ml3D1 PRO 155 HD2 -0.25 0.07 0.17 -0.04 3.68 3.62 1ml3D1 PRO 155 HD3 -0.39 0.47 0.17 -0.04 3.65 3.87 1ml3D1 SER 156 H -0.25 0.05 -0.31 -0.55 8.46 7.41 1ml3D1 SER 156 HA -0.12 0.27 0.79 -0.75 4.49 4.68 1ml3D1 SER 156 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1ml3D1 SER 156 HB3 -0.06 0.05 -0.00 -0.04 3.93 3.88 1ml3D1 GLU 157 H -0.38 0.45 -0.13 -0.55 8.60 7.99 1ml3D1 GLU 157 HA 0.02 0.21 0.98 -0.75 4.29 4.75 1ml3D1 GLU 157 HB2 -0.23 -0.05 -0.05 -0.04 2.09 1.71 1ml3D1 GLU 157 HB3 -0.57 -0.01 0.06 -0.04 1.99 1.44 1ml3D1 GLU 157 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 1ml3D1 GLU 157 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1ml3D1 HIS 158 H -0.41 0.57 0.16 -0.55 8.41 8.18 1ml3D1 HIS 158 HA 0.05 0.07 0.83 -0.75 4.63 4.82 1ml3D1 HIS 158 HB2 0.04 0.04 0.11 -0.04 3.26 3.42 1ml3D1 HIS 158 HB3 0.13 -0.04 -0.04 -0.04 3.20 3.21 1ml3D1 HIS 158 HD2 0.03 0.09 -0.15 -0.04 6.97 6.89 1ml3D1 HIS 158 HE1 0.01 0.48 0.16 -0.04 7.75 8.36 1ml3D1 HIS 159 H 0.27 0.08 0.15 -0.55 8.41 8.37 1ml3D1 HIS 159 HA 0.09 0.30 0.96 -0.75 4.63 5.22 1ml3D1 HIS 159 HB2 0.04 -0.09 0.04 -0.04 3.26 3.22 1ml3D1 HIS 159 HB3 0.01 0.14 0.09 -0.04 3.20 3.39 1ml3D1 HIS 159 HD2 0.03 0.07 -0.26 -0.04 6.97 6.77 1ml3D1 HIS 159 HE1 -0.02 -0.00 -0.06 -0.04 7.75 7.63 1ml3D1 VAL 160 H 0.17 0.06 0.13 -0.55 8.24 8.06 1ml3D1 VAL 160 HA 0.09 0.25 0.97 -0.75 4.13 4.68 1ml3D1 VAL 160 HB 0.10 -0.04 0.15 -0.04 2.12 2.29 1ml3D1 VAL 160 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1ml3D1 VAL 160 HG23 0.09 0.01 -0.20 -0.04 0.95 0.81 1ml3D1 VAL 161 H 0.06 0.71 0.30 -0.55 8.24 8.76 1ml3D1 VAL 161 HA 0.04 0.16 1.06 -0.75 4.13 4.63 1ml3D1 VAL 161 HB 0.01 0.15 0.09 -0.04 2.12 2.33 1ml3D1 VAL 161 HG13 0.13 -0.01 -0.31 -0.04 0.97 0.74 1ml3D1 VAL 161 HG23 0.00 0.00 -0.18 -0.04 0.95 0.73 1ml3D1 SER 162 H 0.01 0.82 0.34 -0.55 8.46 9.09 1ml3D1 SER 162 HA 0.05 0.20 1.12 -0.75 4.49 5.11 1ml3D1 SER 162 HB2 0.05 -0.02 0.02 -0.04 3.95 3.96 1ml3D1 SER 162 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1ml3D1 ASN 163 H 0.07 0.59 0.24 -0.55 8.53 8.89 1ml3D1 ASN 163 HA -0.02 0.24 0.72 -0.75 4.76 4.94 1ml3D1 ASN 163 HB2 -0.07 -0.04 -0.01 -0.04 2.88 2.72 1ml3D1 ASN 163 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 1ml3D1 ASN 163 HD21 -0.67 -0.04 -0.12 -0.04 7.03 6.17 1ml3D1 ASN 163 HD22 -1.10 -0.01 -0.09 -0.04 7.74 6.50 1ml3D1 ALA 164 H 0.07 -0.01 -0.61 -0.55 8.40 7.31 1ml3D1 ALA 164 HA 0.07 -0.06 0.09 -0.75 4.34 3.69 1ml3D1 ALA 164 HB3 0.07 0.03 -0.05 -0.04 1.41 1.42 1ml3D1 SER 165 H 0.08 0.02 0.09 -0.55 8.46 8.10 1ml3D1 SER 165 HA -0.10 0.32 0.79 -0.75 4.49 4.75 1ml3D1 SER 165 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.00 1ml3D1 SER 165 HB3 -0.01 0.10 0.02 -0.04 3.93 4.00 1ml3D1 CYS 166 H -0.10 0.17 0.15 -0.55 8.50 8.16 1ml3D1 CYS 166 HA 0.25 0.21 0.37 -0.75 4.58 4.66 1ml3D1 CYS 166 HB2 0.52 0.00 -0.10 -0.04 2.97 3.35 1ml3D1 CYS 166 HB3 0.16 0.24 0.16 -0.04 2.97 3.50 1ml3D1 THR 167 H 0.09 0.05 -0.04 -0.55 8.28 7.83 1ml3D1 THR 167 HA -0.38 0.17 0.28 -0.75 4.39 3.70 1ml3D1 THR 167 HB 0.01 -0.10 -0.03 -0.04 4.32 4.15 1ml3D1 THR 167 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1ml3D1 THR 168 H -0.01 -0.01 -0.34 -0.55 8.28 7.38 1ml3D1 THR 168 HA -0.04 0.08 0.29 -0.75 4.39 3.97 1ml3D1 THR 168 HB 0.03 0.01 0.02 -0.04 4.32 4.34 1ml3D1 THR 168 HG23 -0.00 0.05 -0.18 -0.04 1.22 1.04 1ml3D1 ASN 169 H 0.02 0.34 -0.37 -0.55 8.53 7.97 1ml3D1 ASN 169 HA -0.02 0.02 0.32 -0.75 4.76 4.33 1ml3D1 ASN 169 HB2 0.14 0.07 0.17 -0.04 2.88 3.22 1ml3D1 ASN 169 HB3 0.04 0.01 0.02 -0.04 2.79 2.82 1ml3D1 ASN 169 HD21 0.07 0.47 0.09 -0.04 7.03 7.61 1ml3D1 ASN 169 HD22 0.27 0.36 0.02 -0.04 7.74 8.36 1ml3D1 CYS 170 H -0.22 0.08 -0.65 -0.55 8.50 7.16 1ml3D1 CYS 170 HA -0.14 0.42 0.67 -0.75 4.58 4.78 1ml3D1 CYS 170 HB2 -0.96 0.02 -0.01 -0.04 2.97 1.98 1ml3D1 CYS 170 HB3 -0.71 -0.08 0.07 -0.04 2.97 2.21 1ml3D1 LEU 171 H -0.15 0.47 -0.00 -0.55 8.37 8.14 1ml3D1 LEU 171 HA -0.09 0.03 0.37 -0.75 4.35 3.91 1ml3D1 LEU 171 HB2 -0.09 0.07 0.02 -0.04 1.64 1.60 1ml3D1 LEU 171 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 1ml3D1 LEU 171 HG -0.06 -0.05 -0.14 -0.04 1.64 1.35 1ml3D1 LEU 171 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 1ml3D1 LEU 171 HD23 -0.08 0.00 -0.17 -0.04 0.89 0.60 1ml3D1 ALA 172 H -0.05 0.53 0.06 -0.55 8.40 8.40 1ml3D1 ALA 172 HA -0.02 -0.07 0.25 -0.75 4.34 3.76 1ml3D1 ALA 172 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 1ml3D1 PRO 173 HA 0.02 0.06 0.26 -0.51 4.44 4.27 1ml3D1 PRO 173 HB2 -0.01 0.04 -0.13 -0.04 2.28 2.14 1ml3D1 PRO 173 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.89 1ml3D1 PRO 173 HG2 -0.03 0.26 -0.10 -0.04 2.03 2.12 1ml3D1 PRO 173 HG3 -0.03 0.00 -0.12 -0.04 2.03 1.84 1ml3D1 PRO 173 HD2 -0.05 0.16 -1.06 -0.04 3.68 2.70 1ml3D1 PRO 173 HD3 -0.04 0.02 -0.26 -0.04 3.65 3.33 1ml3D1 ILE 174 H -0.04 0.45 -0.30 -0.55 8.25 7.82 1ml3D1 ILE 174 HA -0.07 0.02 0.36 -0.75 4.18 3.74 1ml3D1 ILE 174 HB -0.09 0.13 0.10 -0.04 1.89 1.98 1ml3D1 ILE 174 HG12 -0.04 0.19 0.04 -0.04 1.49 1.63 1ml3D1 ILE 174 HG13 -0.05 -0.06 -0.05 -0.04 1.21 1.01 1ml3D1 ILE 174 HG23 -0.18 -0.03 -0.23 -0.04 0.93 0.45 1ml3D1 ILE 174 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 1ml3D1 VAL 175 H -0.06 0.45 -0.12 -0.55 8.24 7.95 1ml3D1 VAL 175 HA -0.16 0.01 0.29 -0.75 4.13 3.51 1ml3D1 VAL 175 HB -0.03 0.06 -0.02 -0.04 2.12 2.09 1ml3D1 VAL 175 HG13 -0.06 -0.00 -0.18 -0.04 0.97 0.69 1ml3D1 VAL 175 HG23 -0.11 0.02 -0.15 -0.04 0.95 0.66 1ml3D1 HIS 176 H 0.10 0.88 -0.19 -0.55 8.41 8.65 1ml3D1 HIS 176 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 1ml3D1 HIS 176 HB2 0.01 -0.05 -0.01 -0.04 3.26 3.18 1ml3D1 HIS 176 HB3 0.03 0.14 0.05 -0.04 3.20 3.38 1ml3D1 HIS 176 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 1ml3D1 HIS 176 HE1 0.15 -0.02 -0.01 -0.04 7.75 7.83 1ml3D1 VAL 177 H 0.07 0.47 -0.32 -0.55 8.24 7.92 1ml3D1 VAL 177 HA 0.12 0.05 0.42 -0.75 4.13 3.96 1ml3D1 VAL 177 HB -0.01 0.13 0.13 -0.04 2.12 2.33 1ml3D1 VAL 177 HG13 0.08 -0.03 -0.23 -0.04 0.97 0.74 1ml3D1 VAL 177 HG23 0.06 0.03 0.00 -0.04 0.95 1.00 1ml3D1 LEU 178 H -0.04 0.48 -0.21 -0.55 8.37 8.05 1ml3D1 LEU 178 HA 0.25 -0.01 0.36 -0.75 4.35 4.20 1ml3D1 LEU 178 HB2 -0.14 0.13 0.08 -0.04 1.64 1.68 1ml3D1 LEU 178 HB3 -0.06 -0.05 -0.14 -0.04 1.64 1.35 1ml3D1 LEU 178 HG -0.21 0.18 -0.03 -0.04 1.64 1.55 1ml3D1 LEU 178 HD13 -0.73 -0.02 -0.21 -0.04 0.93 -0.08 1ml3D1 LEU 178 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 1ml3D1 VAL 179 H -0.04 0.67 -0.16 -0.55 8.24 8.16 1ml3D1 VAL 179 HA 0.00 -0.07 0.49 -0.75 4.13 3.80 1ml3D1 VAL 179 HB -0.07 0.09 0.08 -0.04 2.12 2.18 1ml3D1 VAL 179 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1ml3D1 VAL 179 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 1ml3D1 LYS 180 H -0.16 0.61 -0.06 -0.55 8.42 8.26 1ml3D1 LYS 180 HA -0.14 0.06 0.46 -0.75 4.32 3.94 1ml3D1 LYS 180 HB2 -0.40 -0.02 0.11 -0.04 1.87 1.52 1ml3D1 LYS 180 HB3 -0.23 0.10 0.19 -0.04 1.79 1.81 1ml3D1 LYS 180 HG2 -0.18 -0.00 -0.32 -0.04 1.46 0.92 1ml3D1 LYS 180 HG3 -0.21 -0.02 -0.00 -0.04 1.46 1.19 1ml3D1 LYS 180 HD2 -0.29 0.00 -0.01 -0.04 1.69 1.36 1ml3D1 LYS 180 HD3 -0.31 0.01 -0.03 -0.04 1.68 1.30 1ml3D1 LYS 180 HE2 -1.19 -0.01 -0.01 -0.04 2.99 1.73 1ml3D1 LYS 180 HE3 -1.06 -0.03 -0.04 -0.04 2.99 1.81 1ml3D1 GLU 181 H -0.00 0.58 -0.10 -0.55 8.60 8.53 1ml3D1 GLU 181 HA -0.10 0.05 0.45 -0.75 4.29 3.93 1ml3D1 GLU 181 HB2 0.09 -0.00 0.04 -0.04 2.09 2.18 1ml3D1 GLU 181 HB3 -0.20 -0.07 0.06 -0.04 1.99 1.74 1ml3D1 GLU 181 HG2 0.13 0.06 0.11 -0.04 2.34 2.61 1ml3D1 GLU 181 HG3 0.24 -0.11 -0.03 -0.04 2.34 2.40 1ml3D1 GLY 182 H -0.08 0.17 -0.68 -0.55 8.43 7.29 1ml3D1 GLY 182 HA2 -0.08 0.07 0.18 -0.51 4.01 3.67 1ml3D1 GLY 182 HA3 -0.17 0.14 0.61 -0.51 4.01 4.08 1ml3D1 PHE 183 H 0.01 0.31 0.04 -0.55 8.34 8.14 1ml3D1 PHE 183 HA 0.03 0.08 0.50 -0.75 4.62 4.49 1ml3D1 PHE 183 HB2 0.03 -0.00 0.14 -0.04 3.15 3.27 1ml3D1 PHE 183 HB3 0.10 -0.04 0.02 -0.04 3.06 3.10 1ml3D1 PHE 183 HD2 -0.02 0.04 -0.01 -0.04 7.28 7.25 1ml3D1 PHE 183 HE2 -0.05 -0.06 -0.11 -0.04 7.38 7.13 1ml3D1 PHE 183 HZ -0.05 0.06 -0.17 -0.04 7.32 7.12 1ml3D1 GLY 184 H 0.16 0.41 -0.07 -0.55 8.43 8.39 1ml3D1 GLY 184 HA2 0.07 0.02 0.22 -0.51 4.01 3.81 1ml3D1 GLY 184 HA3 0.09 0.15 0.41 -0.51 4.01 4.15 1ml3D1 VAL 185 H 0.06 0.24 -0.03 -0.55 8.24 7.96 1ml3D1 VAL 185 HA 0.23 0.23 0.84 -0.75 4.13 4.67 1ml3D1 VAL 185 HB 0.01 0.01 0.01 -0.04 2.12 2.11 1ml3D1 VAL 185 HG13 0.05 0.01 -0.36 -0.04 0.97 0.62 1ml3D1 VAL 185 HG23 -0.16 -0.03 -0.30 -0.04 0.95 0.41 1ml3D1 GLN 186 H 0.16 0.54 0.06 -0.55 8.47 8.68 1ml3D1 GLN 186 HA 0.06 0.07 0.51 -0.75 4.36 4.25 1ml3D1 GLN 186 HB2 0.08 0.08 -0.06 -0.04 2.15 2.22 1ml3D1 GLN 186 HB3 0.08 -0.07 0.13 -0.04 2.02 2.12 1ml3D1 GLN 186 HG2 0.05 -0.04 -0.08 -0.04 2.40 2.29 1ml3D1 GLN 186 HG3 0.05 -0.00 0.04 -0.04 2.39 2.44 1ml3D1 GLN 186 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.94 1ml3D1 GLN 186 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 1ml3D1 THR 187 H 0.11 0.24 0.22 -0.55 8.28 8.31 1ml3D1 THR 187 HA 0.05 0.33 0.78 -0.75 4.39 4.79 1ml3D1 THR 187 HB 0.05 0.04 0.12 -0.04 4.32 4.49 1ml3D1 THR 187 HG23 0.05 0.00 -0.19 -0.04 1.22 1.04 1ml3D1 GLY 188 H 0.04 0.76 0.39 -0.55 8.43 9.08 1ml3D1 GLY 188 HA2 0.08 0.13 0.86 -0.51 4.01 4.56 1ml3D1 GLY 188 HA3 0.07 -0.04 0.36 -0.51 4.01 3.89 1ml3D1 LEU 189 H 0.02 0.79 0.45 -0.55 8.37 9.09 1ml3D1 LEU 189 HA 0.01 0.27 1.02 -0.75 4.35 4.90 1ml3D1 LEU 189 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 1ml3D1 LEU 189 HB3 0.02 -0.04 0.05 -0.04 1.64 1.64 1ml3D1 LEU 189 HG 0.03 0.03 -0.36 -0.04 1.64 1.29 1ml3D1 LEU 189 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1ml3D1 LEU 189 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1ml3D1 MET 190 H 0.00 0.42 0.49 -0.55 8.47 8.84 1ml3D1 MET 190 HA 0.01 0.38 1.26 -0.75 4.52 5.41 1ml3D1 MET 190 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 1ml3D1 MET 190 HB3 -0.01 0.01 -0.16 -0.04 2.03 1.83 1ml3D1 MET 190 HG2 -0.02 -0.03 -0.16 -0.04 2.63 2.38 1ml3D1 MET 190 HG3 -0.01 -0.06 -0.14 -0.04 2.56 2.31 1ml3D1 MET 190 HE3 -0.01 -0.05 -0.26 -0.04 2.10 1.75 1ml3D1 THR 191 H 0.02 0.61 0.35 -0.55 8.28 8.71 1ml3D1 THR 191 HA 0.02 0.32 1.02 -0.75 4.39 4.99 1ml3D1 THR 191 HB 0.09 0.03 0.12 -0.04 4.32 4.52 1ml3D1 THR 191 HG23 0.29 -0.01 -0.22 -0.04 1.22 1.23 1ml3D1 THR 192 H 0.05 0.45 0.32 -0.55 8.28 8.55 1ml3D1 THR 192 HA 0.06 0.44 1.16 -0.75 4.39 5.29 1ml3D1 THR 192 HB 0.11 -0.04 -0.08 -0.04 4.32 4.27 1ml3D1 THR 192 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 1ml3D1 ILE 193 H 0.01 0.48 0.22 -0.55 8.25 8.41 1ml3D1 ILE 193 HA 0.16 0.20 0.78 -0.75 4.18 4.56 1ml3D1 ILE 193 HB -0.07 -0.07 0.25 -0.04 1.89 1.95 1ml3D1 ILE 193 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.42 1ml3D1 ILE 193 HG13 0.07 0.02 -0.05 -0.04 1.21 1.21 1ml3D1 ILE 193 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1ml3D1 ILE 193 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.71 1ml3D1 HIS 194 H 0.20 0.62 0.21 -0.55 8.41 8.90 1ml3D1 HIS 194 HA -0.04 -0.02 0.78 -0.75 4.63 4.60 1ml3D1 HIS 194 HB2 0.05 -0.05 -0.14 -0.04 3.26 3.08 1ml3D1 HIS 194 HB3 0.04 0.04 -0.07 -0.04 3.20 3.17 1ml3D1 HIS 194 HD2 0.15 -0.07 -0.09 -0.04 6.97 6.91 1ml3D1 HIS 194 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 1ml3D1 SER 195 H -0.36 -0.01 0.07 -0.55 8.46 7.62 1ml3D1 SER 195 HA -0.12 0.12 0.59 -0.75 4.49 4.32 1ml3D1 SER 195 HB2 -0.22 -0.25 -0.07 -0.04 3.95 3.37 1ml3D1 SER 195 HB3 -0.30 0.34 -0.15 -0.04 3.93 3.78 1ml3D1 TYR 196 H -0.41 0.29 0.31 -0.55 8.29 7.93 1ml3D1 TYR 196 HA 0.10 0.01 0.46 -0.75 4.56 4.38 1ml3D1 TYR 196 HB2 0.04 -0.03 0.08 -0.04 3.06 3.11 1ml3D1 TYR 196 HB3 0.05 0.11 0.06 -0.04 2.98 3.16 1ml3D1 TYR 196 HD2 0.03 0.11 -0.25 -0.04 7.15 7.00 1ml3D1 TYR 196 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.65 1ml3D1 THR 197 H 0.20 0.10 0.17 -0.55 8.28 8.20 1ml3D1 THR 197 HA 0.16 0.28 0.85 -0.75 4.39 4.92 1ml3D1 THR 197 HB 0.09 -0.16 0.22 -0.04 4.32 4.42 1ml3D1 THR 197 HG23 0.19 0.05 -0.17 -0.04 1.22 1.25 1ml3D1 ALA 198 H 0.07 0.11 0.17 -0.55 8.40 8.21 1ml3D1 ALA 198 HA 0.05 0.15 0.42 -0.75 4.34 4.22 1ml3D1 ALA 198 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 1ml3D1 THR 199 H 0.04 -0.06 -0.20 -0.55 8.28 7.51 1ml3D1 THR 199 HA 0.02 0.11 0.45 -0.75 4.39 4.22 1ml3D1 THR 199 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1ml3D1 THR 199 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 1ml3D1 GLN 200 H 0.05 0.12 -0.36 -0.55 8.47 7.73 1ml3D1 GLN 200 HA 0.02 0.28 0.61 -0.75 4.36 4.52 1ml3D1 GLN 200 HB2 0.04 0.04 0.07 -0.04 2.15 2.25 1ml3D1 GLN 200 HB3 0.01 0.02 0.16 -0.04 2.02 2.16 1ml3D1 GLN 200 HG2 0.05 0.13 0.01 -0.04 2.40 2.54 1ml3D1 GLN 200 HG3 0.08 -0.23 0.02 -0.04 2.39 2.22 1ml3D1 GLN 200 HE21 0.12 0.07 -0.01 -0.04 6.97 7.11 1ml3D1 GLN 200 HE22 0.06 0.15 0.01 -0.04 7.69 7.87 1ml3D1 LYS 201 H -0.02 0.27 0.08 -0.55 8.42 8.20 1ml3D1 LYS 201 HA -0.03 0.17 0.95 -0.75 4.32 4.66 1ml3D1 LYS 201 HB2 -0.01 0.13 -0.08 -0.04 1.87 1.86 1ml3D1 LYS 201 HB3 -0.02 0.14 -0.10 -0.04 1.79 1.77 1ml3D1 LYS 201 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.33 1ml3D1 LYS 201 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.39 1ml3D1 LYS 201 HD2 -0.00 0.05 -0.97 -0.04 1.69 0.73 1ml3D1 LYS 201 HD3 0.00 0.05 -0.12 -0.04 1.68 1.57 1ml3D1 LYS 201 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1ml3D1 LYS 201 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1ml3D1 THR 202 H -0.04 0.17 0.14 -0.55 8.28 8.00 1ml3D1 THR 202 HA -0.11 0.02 0.50 -0.75 4.39 4.04 1ml3D1 THR 202 HB -0.05 0.01 0.02 -0.04 4.32 4.26 1ml3D1 THR 202 HG23 -0.06 0.02 0.02 -0.04 1.22 1.16 1ml3D1 VAL 203 H -0.03 0.18 0.03 -0.55 8.24 7.87 1ml3D1 VAL 203 HA -0.03 0.14 0.81 -0.75 4.13 4.30 1ml3D1 VAL 203 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1ml3D1 VAL 203 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 1ml3D1 VAL 203 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1ml3D1 ASP 204 H -0.02 0.08 0.12 -0.55 8.40 8.04 1ml3D1 ASP 204 HA -0.02 0.14 0.42 -0.75 4.63 4.41 1ml3D1 ASP 204 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 1ml3D1 ASP 204 HB3 -0.03 0.08 -0.00 -0.04 2.70 2.71 1ml3D1 GLY 205 H -0.02 0.71 0.28 -0.55 8.43 8.85 1ml3D1 GLY 205 HA2 -0.03 0.14 0.91 -0.51 4.01 4.52 1ml3D1 GLY 205 HA3 -0.02 0.00 0.38 -0.51 4.01 3.86 1ml3D1 VAL 206 H -0.02 0.12 0.16 -0.55 8.24 7.95 1ml3D1 VAL 206 HA -0.06 0.09 0.60 -0.75 4.13 4.00 1ml3D1 VAL 206 HB -0.02 0.02 0.13 -0.04 2.12 2.21 1ml3D1 VAL 206 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 1ml3D1 VAL 206 HG23 -0.04 0.01 0.04 -0.04 0.95 0.93 1ml3D1 SER 207 H -0.04 0.16 -0.02 -0.55 8.46 8.02 1ml3D1 SER 207 HA 0.04 0.08 0.50 -0.75 4.49 4.36 1ml3D1 SER 207 HB2 0.03 0.20 -0.35 -0.04 3.95 3.79 1ml3D1 SER 207 HB3 0.07 0.05 -0.05 -0.04 3.93 3.95 1ml3D1 VAL 208 H 0.06 0.20 0.03 -0.55 8.24 7.98 1ml3D1 VAL 208 HA 0.24 0.10 0.38 -0.75 4.13 4.10 1ml3D1 VAL 208 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 1ml3D1 VAL 208 HG13 0.16 0.02 -0.09 -0.04 0.97 1.02 1ml3D1 VAL 208 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 1ml3D1 LYS 209 H 0.11 0.06 -0.26 -0.55 8.42 7.77 1ml3D1 LYS 209 HA 0.07 0.16 0.57 -0.75 4.32 4.37 1ml3D1 LYS 209 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 1ml3D1 LYS 209 HB3 0.03 0.02 0.04 -0.04 1.79 1.83 1ml3D1 LYS 209 HG2 0.04 0.04 -0.02 -0.04 1.46 1.48 1ml3D1 LYS 209 HG3 0.05 -0.07 -0.02 -0.04 1.46 1.37 1ml3D1 LYS 209 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1ml3D1 LYS 209 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1ml3D1 LYS 209 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1ml3D1 LYS 209 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1ml3D1 ASP 210 H 0.16 0.22 -0.46 -0.55 8.40 7.78 1ml3D1 ASP 210 HA 0.04 0.13 0.68 -0.75 4.63 4.74 1ml3D1 ASP 210 HB2 0.03 0.05 -0.20 -0.04 2.71 2.54 1ml3D1 ASP 210 HB3 0.06 0.03 0.11 -0.04 2.70 2.86 1ml3D1 TRP 211 H 0.25 0.20 -0.00 -0.55 7.97 7.87 1ml3D1 TRP 211 HA -0.00 0.17 0.39 -0.75 4.62 4.42 1ml3D1 TRP 211 HB2 -0.00 -0.06 0.14 -0.04 3.23 3.27 1ml3D1 TRP 211 HB3 0.00 0.03 0.01 -0.04 3.23 3.23 1ml3D1 TRP 211 HD1 -0.00 0.06 -0.04 -0.04 7.22 7.20 1ml3D1 TRP 211 HE1 -0.00 0.07 0.09 -0.04 10.20 10.32 1ml3D1 TRP 211 HE3 0.00 -0.01 0.00 -0.04 7.59 7.55 1ml3D1 TRP 211 HZ2 0.00 0.00 0.02 -0.04 7.44 7.42 1ml3D1 TRP 211 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1ml3D1 TRP 211 HH2 0.00 0.00 0.01 -0.04 7.19 7.16 1ml3D1 ARG 212 H 0.17 0.09 -0.10 -0.55 8.46 8.06 1ml3D1 ARG 212 HA 0.11 0.08 0.42 -0.75 4.34 4.20 1ml3D1 ARG 212 HB2 0.05 0.04 0.05 -0.04 1.90 2.00 1ml3D1 ARG 212 HB3 0.07 0.07 0.08 -0.04 1.80 1.98 1ml3D1 ARG 212 HG2 0.11 -0.01 0.04 -0.04 1.67 1.77 1ml3D1 ARG 212 HG3 0.06 -0.07 0.07 -0.04 1.67 1.69 1ml3D1 ARG 212 HD2 0.04 0.14 0.06 -0.04 3.22 3.42 1ml3D1 ARG 212 HD3 0.06 0.01 0.06 -0.04 3.22 3.31 1ml3D1 GLY 213 H 0.09 0.04 -0.49 -0.55 8.43 7.53 1ml3D1 GLY 213 HA2 0.05 0.07 0.36 -0.51 4.01 3.97 1ml3D1 GLY 213 HA3 0.05 -0.05 0.28 -0.51 4.01 3.77 1ml3D1 GLY 214 H 0.07 0.42 -0.57 -0.55 8.43 7.81 1ml3D1 GLY 214 HA2 0.02 0.11 0.57 -0.51 4.01 4.20 1ml3D1 GLY 214 HA3 0.02 0.04 0.15 -0.51 4.01 3.71 1ml3D1 ARG 215 H 0.04 0.33 -0.16 -0.55 8.46 8.12 1ml3D1 ARG 215 HA 0.00 -0.07 0.45 -0.75 4.34 3.97 1ml3D1 ARG 215 HB2 0.04 0.15 0.04 -0.04 1.90 2.08 1ml3D1 ARG 215 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 1ml3D1 ARG 215 HG2 0.05 0.07 0.10 -0.04 1.67 1.85 1ml3D1 ARG 215 HG3 0.05 -0.02 0.05 -0.04 1.67 1.71 1ml3D1 ARG 215 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1ml3D1 ARG 215 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 1ml3D1 ALA 216 H -0.00 -0.01 0.02 -0.55 8.40 7.86 1ml3D1 ALA 216 HA -0.03 0.09 -0.10 -0.75 4.34 3.54 1ml3D1 ALA 216 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1ml3D1 ALA 217 H -0.07 0.73 0.27 -0.55 8.40 8.78 1ml3D1 ALA 217 HA 0.01 0.15 0.44 -0.75 4.34 4.18 1ml3D1 ALA 217 HB3 -0.20 -0.05 0.05 -0.04 1.41 1.17 1ml3D1 ALA 218 H -0.15 0.16 -0.02 -0.55 8.40 7.84 1ml3D1 ALA 218 HA 0.13 0.16 0.65 -0.75 4.34 4.53 1ml3D1 ALA 218 HB3 -0.06 0.01 0.09 -0.04 1.41 1.40 1ml3D1 VAL 219 H 0.02 0.23 -0.53 -0.55 8.24 7.41 1ml3D1 VAL 219 HA 0.03 0.20 0.81 -0.75 4.13 4.42 1ml3D1 VAL 219 HB 0.01 -0.02 0.15 -0.04 2.12 2.23 1ml3D1 VAL 219 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1ml3D1 VAL 219 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1ml3D1 ASN 220 H 0.06 0.29 -0.06 -0.55 8.53 8.27 1ml3D1 ASN 220 HA 0.04 0.13 0.88 -0.75 4.76 5.06 1ml3D1 ASN 220 HB2 0.05 0.21 -0.08 -0.04 2.88 3.01 1ml3D1 ASN 220 HB3 0.06 0.04 -0.17 -0.04 2.79 2.67 1ml3D1 ASN 220 HD21 0.02 -0.13 -0.09 -0.04 7.03 6.78 1ml3D1 ASN 220 HD22 0.02 0.40 -0.18 -0.04 7.74 7.94 1ml3D1 ILE 221 H 0.06 0.17 0.14 -0.55 8.25 8.06 1ml3D1 ILE 221 HA 0.09 0.19 0.72 -0.75 4.18 4.43 1ml3D1 ILE 221 HB 0.04 -0.03 0.20 -0.04 1.89 2.05 1ml3D1 ILE 221 HG12 0.01 0.02 -0.01 -0.04 1.49 1.46 1ml3D1 ILE 221 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.11 1ml3D1 ILE 221 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1ml3D1 ILE 221 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1ml3D1 ILE 222 H 0.15 0.84 0.19 -0.55 8.25 8.88 1ml3D1 ILE 222 HA 0.11 0.20 1.02 -0.75 4.18 4.76 1ml3D1 ILE 222 HB 0.09 -0.06 0.13 -0.04 1.89 2.01 1ml3D1 ILE 222 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 1ml3D1 ILE 222 HG13 0.08 -0.02 -0.57 -0.04 1.21 0.67 1ml3D1 ILE 222 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 1ml3D1 ILE 222 HD13 0.06 0.04 -0.17 -0.04 0.88 0.76 1ml3D1 PRO 223 HA -0.26 0.21 0.66 -0.51 4.44 4.53 1ml3D1 PRO 223 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.21 1ml3D1 PRO 223 HB3 -0.15 0.01 0.11 -0.04 2.02 1.95 1ml3D1 PRO 223 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 1ml3D1 PRO 223 HG3 0.38 0.03 0.04 -0.04 2.03 2.44 1ml3D1 PRO 223 HD2 0.09 0.05 0.23 -0.04 3.68 4.01 1ml3D1 PRO 223 HD3 0.16 0.36 0.19 -0.04 3.65 4.32 1ml3D1 SER 224 H -0.28 0.52 0.42 -0.55 8.46 8.58 1ml3D1 SER 224 HA -0.08 0.02 0.59 -0.75 4.49 4.27 1ml3D1 SER 224 HB2 -0.04 0.16 -0.13 -0.04 3.95 3.89 1ml3D1 SER 224 HB3 -0.09 -0.09 -0.08 -0.04 3.93 3.64 1ml3D1 THR 225 H -0.07 0.12 0.19 -0.55 8.28 7.98 1ml3D1 THR 225 HA -0.09 0.11 0.68 -0.75 4.39 4.34 1ml3D1 THR 225 HB -0.05 0.02 0.13 -0.04 4.32 4.37 1ml3D1 THR 225 HG23 -0.06 0.02 0.08 -0.04 1.22 1.21 1ml3D1 THR 226 H -0.05 0.42 0.33 -0.55 8.28 8.43 1ml3D1 THR 226 HA -0.05 0.12 0.59 -0.75 4.39 4.30 1ml3D1 THR 226 HB -0.07 0.19 -0.14 -0.04 4.32 4.26 1ml3D1 THR 226 HG23 -0.05 0.00 -0.27 -0.04 1.22 0.86 1ml3D1 GLY 227 H -0.03 0.19 0.15 -0.55 8.43 8.19 1ml3D1 GLY 227 HA2 -0.02 0.24 0.80 -0.51 4.01 4.53 1ml3D1 GLY 227 HA3 -0.02 0.13 0.33 -0.51 4.01 3.95 1ml3D1 ALA 228 H -0.02 0.09 -0.11 -0.55 8.40 7.82 1ml3D1 ALA 228 HA -0.01 0.03 0.28 -0.75 4.34 3.89 1ml3D1 ALA 228 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.26 1ml3D1 ALA 229 H -0.02 0.13 -0.43 -0.55 8.40 7.54 1ml3D1 ALA 229 HA -0.02 0.10 0.29 -0.75 4.34 3.96 1ml3D1 ALA 229 HB3 -0.02 0.01 -0.21 -0.04 1.41 1.15 1ml3D1 LYS 230 H -0.01 0.14 -0.23 -0.55 8.42 7.76 1ml3D1 LYS 230 HA -0.01 0.25 0.53 -0.75 4.32 4.34 1ml3D1 LYS 230 HB2 -0.01 -0.03 0.19 -0.04 1.87 1.99 1ml3D1 LYS 230 HB3 -0.01 0.00 0.14 -0.04 1.79 1.89 1ml3D1 LYS 230 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1ml3D1 LYS 230 HG3 -0.00 0.09 0.15 -0.04 1.46 1.66 1ml3D1 LYS 230 HD2 -0.00 0.04 0.04 -0.04 1.69 1.73 1ml3D1 LYS 230 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.70 1ml3D1 LYS 230 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 1ml3D1 LYS 230 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1ml3D1 ALA 231 H -0.01 0.63 -0.10 -0.55 8.40 8.38 1ml3D1 ALA 231 HA 0.00 0.07 0.29 -0.75 4.34 3.95 1ml3D1 ALA 231 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1ml3D1 VAL 232 H -0.01 0.27 -0.87 -0.55 8.24 7.08 1ml3D1 VAL 232 HA -0.00 0.03 0.38 -0.75 4.13 3.78 1ml3D1 VAL 232 HB -0.01 0.27 -0.02 -0.04 2.12 2.32 1ml3D1 VAL 232 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1ml3D1 VAL 232 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.89 1ml3D1 GLY 233 H -0.00 0.58 -0.26 -0.55 8.43 8.20 1ml3D1 GLY 233 HA2 0.01 0.12 0.14 -0.51 4.01 3.77 1ml3D1 GLY 233 HA3 0.00 0.03 0.11 -0.51 4.01 3.64 1ml3D1 MET 234 H 0.00 0.27 -0.90 -0.55 8.47 7.30 1ml3D1 MET 234 HA 0.01 0.17 0.69 -0.75 4.52 4.64 1ml3D1 MET 234 HB2 0.01 -0.09 -0.02 -0.04 2.15 2.00 1ml3D1 MET 234 HB3 0.01 0.13 0.02 -0.04 2.03 2.14 1ml3D1 MET 234 HG2 0.00 0.03 0.11 -0.04 2.63 2.73 1ml3D1 MET 234 HG3 0.01 0.02 0.06 -0.04 2.56 2.60 1ml3D1 MET 234 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 1ml3D1 VAL 235 H 0.01 0.14 -0.30 -0.55 8.24 7.54 1ml3D1 VAL 235 HA 0.01 0.22 0.83 -0.75 4.13 4.43 1ml3D1 VAL 235 HB 0.01 -0.00 0.05 -0.04 2.12 2.13 1ml3D1 VAL 235 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 1ml3D1 VAL 235 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 1ml3D1 ILE 236 H 0.02 0.66 0.05 -0.55 8.25 8.43 1ml3D1 ILE 236 HA 0.04 0.24 0.79 -0.75 4.18 4.50 1ml3D1 ILE 236 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 1ml3D1 ILE 236 HG12 0.11 0.15 -0.21 -0.04 1.49 1.49 1ml3D1 ILE 236 HG13 0.04 -0.10 -0.25 -0.04 1.21 0.86 1ml3D1 ILE 236 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1ml3D1 ILE 236 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 1ml3D1 PRO 237 HA 0.01 0.27 0.39 -0.51 4.44 4.60 1ml3D1 PRO 237 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 1ml3D1 PRO 237 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1ml3D1 PRO 237 HG2 0.02 0.06 -0.03 -0.04 2.03 2.03 1ml3D1 PRO 237 HG3 0.02 0.08 -0.09 -0.04 2.03 1.99 1ml3D1 PRO 237 HD2 0.03 0.12 -0.01 -0.04 3.68 3.78 1ml3D1 PRO 237 HD3 0.02 0.22 -0.87 -0.04 3.65 2.99 1ml3D1 SER 238 H 0.01 0.10 -0.34 -0.55 8.46 7.69 1ml3D1 SER 238 HA 0.01 0.09 0.40 -0.75 4.49 4.23 1ml3D1 SER 238 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1ml3D1 SER 238 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1ml3D1 THR 239 H 0.01 0.63 -0.29 -0.55 8.28 8.08 1ml3D1 THR 239 HA 0.01 0.27 0.81 -0.75 4.39 4.73 1ml3D1 THR 239 HB -0.00 -0.11 -0.00 -0.04 4.32 4.16 1ml3D1 THR 239 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 1ml3D1 GLN 240 H 0.01 0.57 -0.06 -0.55 8.47 8.44 1ml3D1 GLN 240 HA 0.01 -0.15 0.47 -0.75 4.36 3.94 1ml3D1 GLN 240 HB2 0.01 0.33 0.30 -0.04 2.15 2.75 1ml3D1 GLN 240 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1ml3D1 GLN 240 HG2 0.01 -0.06 0.00 -0.04 2.40 2.31 1ml3D1 GLN 240 HG3 0.01 -0.09 0.03 -0.04 2.39 2.30 1ml3D1 GLN 240 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 1ml3D1 GLN 240 HE22 0.01 -0.04 -0.09 -0.04 7.69 7.53 1ml3D1 GLY 241 H 0.01 0.05 0.27 -0.55 8.43 8.21 1ml3D1 GLY 241 HA2 0.01 -0.05 0.41 -0.51 4.01 3.86 1ml3D1 GLY 241 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 1ml3D1 LYS 242 H 0.01 0.54 -0.27 -0.55 8.42 8.15 1ml3D1 LYS 242 HA 0.02 0.17 0.97 -0.75 4.32 4.73 1ml3D1 LYS 242 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 1ml3D1 LYS 242 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1ml3D1 LYS 242 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.40 1ml3D1 LYS 242 HG3 0.02 0.12 -0.23 -0.04 1.46 1.33 1ml3D1 LYS 242 HD2 0.02 -0.02 0.15 -0.04 1.69 1.81 1ml3D1 LYS 242 HD3 0.03 0.22 0.18 -0.04 1.68 2.08 1ml3D1 LYS 242 HE2 0.02 -0.10 0.07 -0.04 2.99 2.95 1ml3D1 LYS 242 HE3 0.02 0.01 0.05 -0.04 2.99 3.02 1ml3D1 LEU 243 H 0.01 0.09 0.10 -0.55 8.37 8.02 1ml3D1 LEU 243 HA 0.01 0.50 1.08 -0.75 4.35 5.19 1ml3D1 LEU 243 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 1ml3D1 LEU 243 HB3 -0.01 -0.10 -0.08 -0.04 1.64 1.41 1ml3D1 LEU 243 HG -0.01 -0.04 -0.14 -0.04 1.64 1.40 1ml3D1 LEU 243 HD13 0.01 0.10 -0.42 -0.04 0.93 0.58 1ml3D1 LEU 243 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 1ml3D1 THR 244 H -0.00 0.52 0.32 -0.55 8.28 8.56 1ml3D1 THR 244 HA -0.01 -0.10 0.28 -0.75 4.39 3.80 1ml3D1 THR 244 HB -0.00 0.22 -0.05 -0.04 4.32 4.44 1ml3D1 THR 244 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 1ml3D1 GLY 245 H -0.02 0.31 0.30 -0.55 8.43 8.47 1ml3D1 GLY 245 HA2 -0.02 0.07 0.52 -0.51 4.01 4.07 1ml3D1 GLY 245 HA3 -0.02 0.15 0.67 -0.51 4.01 4.29 1ml3D1 MET 246 H -0.05 0.45 0.42 -0.55 8.47 8.75 1ml3D1 MET 246 HA -0.10 0.11 1.12 -0.75 4.52 4.90 1ml3D1 MET 246 HB2 -0.24 0.05 0.20 -0.04 2.15 2.12 1ml3D1 MET 246 HB3 -0.12 -0.02 -0.02 -0.04 2.03 1.83 1ml3D1 MET 246 HG2 -0.08 -0.01 0.07 -0.04 2.63 2.56 1ml3D1 MET 246 HG3 -0.33 -0.01 -0.23 -0.04 2.56 1.95 1ml3D1 MET 246 HE3 -0.62 0.03 0.00 -0.04 2.10 1.46 1ml3D1 SER 247 H -0.23 0.84 0.48 -0.55 8.46 9.00 1ml3D1 SER 247 HA -0.06 0.10 1.08 -0.75 4.49 4.85 1ml3D1 SER 247 HB2 -0.07 -0.12 -0.12 -0.04 3.95 3.61 1ml3D1 SER 247 HB3 -0.11 0.09 -0.00 -0.04 3.93 3.86 1ml3D1 PHE 248 H 0.13 0.64 0.34 -0.55 8.34 8.90 1ml3D1 PHE 248 HA 0.03 0.21 0.76 -0.75 4.62 4.87 1ml3D1 PHE 248 HB2 0.02 -0.06 0.14 -0.04 3.15 3.21 1ml3D1 PHE 248 HB3 0.03 0.05 -0.07 -0.04 3.06 3.02 1ml3D1 PHE 248 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.05 1ml3D1 PHE 248 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1ml3D1 PHE 248 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1ml3D1 ARG 249 H 0.12 0.75 0.19 -0.55 8.46 8.98 1ml3D1 ARG 249 HA 0.16 0.27 0.70 -0.75 4.34 4.72 1ml3D1 ARG 249 HB2 0.11 0.04 0.20 -0.04 1.90 2.20 1ml3D1 ARG 249 HB3 0.15 0.03 0.01 -0.04 1.80 1.95 1ml3D1 ARG 249 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1ml3D1 ARG 249 HG3 0.05 -0.04 -0.03 -0.04 1.67 1.62 1ml3D1 ARG 249 HD2 0.18 0.13 -0.23 -0.04 3.22 3.25 1ml3D1 ARG 249 HD3 0.11 -0.05 -0.17 -0.04 3.22 3.07 1ml3D1 VAL 250 H 0.12 0.58 0.37 -0.55 8.24 8.76 1ml3D1 VAL 250 HA 0.11 0.35 0.98 -0.75 4.13 4.82 1ml3D1 VAL 250 HB 0.06 0.03 0.04 -0.04 2.12 2.21 1ml3D1 VAL 250 HG13 0.07 0.01 -0.24 -0.04 0.97 0.77 1ml3D1 VAL 250 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 1ml3D1 PRO 251 HA 0.40 0.09 0.54 -0.51 4.44 4.96 1ml3D1 PRO 251 HB2 0.09 -0.04 0.20 -0.04 2.28 2.50 1ml3D1 PRO 251 HB3 0.16 0.12 0.17 -0.04 2.02 2.43 1ml3D1 PRO 251 HG2 0.07 0.02 -0.18 -0.04 2.03 1.90 1ml3D1 PRO 251 HG3 0.12 0.05 -0.18 -0.04 2.03 1.98 1ml3D1 PRO 251 HD2 0.07 0.03 0.08 -0.04 3.68 3.82 1ml3D1 PRO 251 HD3 0.09 0.28 0.12 -0.04 3.65 4.10 1ml3D1 THR 252 H -0.29 0.51 0.30 -0.55 8.28 8.25 1ml3D1 THR 252 HA -0.12 0.22 0.83 -0.75 4.39 4.56 1ml3D1 THR 252 HB -0.12 -0.01 0.05 -0.04 4.32 4.20 1ml3D1 THR 252 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 1ml3D1 PRO 253 HA -0.61 0.15 0.56 -0.51 4.44 4.04 1ml3D1 PRO 253 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 1ml3D1 PRO 253 HB3 0.08 0.03 0.07 -0.04 2.02 2.16 1ml3D1 PRO 253 HG2 -0.10 0.02 0.05 -0.04 2.03 1.96 1ml3D1 PRO 253 HG3 -0.03 0.08 0.05 -0.04 2.03 2.10 1ml3D1 PRO 253 HD2 -0.10 0.11 0.25 -0.04 3.68 3.91 1ml3D1 PRO 253 HD3 -0.03 0.17 0.12 -0.04 3.65 3.87 1ml3D1 ASP 254 H -0.18 0.21 -0.22 -0.55 8.40 7.66 1ml3D1 ASP 254 HA -0.13 0.03 0.42 -0.75 4.63 4.20 1ml3D1 ASP 254 HB2 -0.08 0.25 -0.17 -0.04 2.71 2.67 1ml3D1 ASP 254 HB3 -0.13 0.02 -0.11 -0.04 2.70 2.44 1ml3D1 VAL 255 H -0.13 -0.05 0.14 -0.55 8.24 7.65 1ml3D1 VAL 255 HA -0.11 -0.08 0.65 -0.75 4.13 3.83 1ml3D1 VAL 255 HB 0.01 0.24 0.54 -0.04 2.12 2.87 1ml3D1 VAL 255 HG13 0.19 0.02 -0.06 -0.04 0.97 1.08 1ml3D1 VAL 255 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.66 1ml3D1 SER 256 H -0.44 0.68 0.46 -0.55 8.46 8.62 1ml3D1 SER 256 HA -0.19 0.33 0.93 -0.75 4.49 4.81 1ml3D1 SER 256 HB2 -1.28 -0.04 -0.01 -0.04 3.95 2.57 1ml3D1 SER 256 HB3 -0.29 0.08 0.07 -0.04 3.93 3.75 1ml3D1 VAL 257 H -0.14 0.49 0.25 -0.55 8.24 8.29 1ml3D1 VAL 257 HA -0.19 0.20 1.05 -0.75 4.13 4.44 1ml3D1 VAL 257 HB -1.51 -0.02 -0.20 -0.04 2.12 0.35 1ml3D1 VAL 257 HG13 -0.40 0.02 0.02 -0.04 0.97 0.57 1ml3D1 VAL 257 HG23 -0.99 0.02 -0.26 -0.04 0.95 -0.32 1ml3D1 VAL 258 H -0.07 0.91 0.38 -0.55 8.24 8.91 1ml3D1 VAL 258 HA 0.00 0.11 0.92 -0.75 4.13 4.41 1ml3D1 VAL 258 HB -0.05 0.11 0.12 -0.04 2.12 2.26 1ml3D1 VAL 258 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.64 1ml3D1 VAL 258 HG23 -0.04 -0.03 -0.14 -0.04 0.95 0.70 1ml3D1 ASP 259 H -0.02 0.70 0.33 -0.55 8.40 8.87 1ml3D1 ASP 259 HA -0.04 0.16 0.86 -0.75 4.63 4.85 1ml3D1 ASP 259 HB2 -0.06 -0.03 -0.03 -0.04 2.71 2.55 1ml3D1 ASP 259 HB3 0.00 0.03 0.29 -0.04 2.70 2.97 1ml3D1 LEU 260 H 0.00 0.68 0.18 -0.55 8.37 8.68 1ml3D1 LEU 260 HA 0.01 0.17 1.13 -0.75 4.35 4.91 1ml3D1 LEU 260 HB2 -0.03 -0.09 -0.04 -0.04 1.64 1.44 1ml3D1 LEU 260 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 1ml3D1 LEU 260 HG 0.10 0.03 -0.57 -0.04 1.64 1.15 1ml3D1 LEU 260 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.74 1ml3D1 LEU 260 HD23 -0.26 -0.01 -0.19 -0.04 0.89 0.39 1ml3D1 THR 261 H 0.02 0.79 0.51 -0.55 8.28 9.06 1ml3D1 THR 261 HA -0.04 0.35 1.15 -0.75 4.39 5.09 1ml3D1 THR 261 HB -0.08 -0.05 0.19 -0.04 4.32 4.34 1ml3D1 THR 261 HG23 -0.50 -0.00 -0.04 -0.04 1.22 0.64 1ml3D1 PHE 262 H -0.29 0.62 0.43 -0.55 8.34 8.55 1ml3D1 PHE 262 HA -0.14 0.11 0.72 -0.75 4.62 4.56 1ml3D1 PHE 262 HB2 -0.03 0.16 0.14 -0.04 3.15 3.38 1ml3D1 PHE 262 HB3 -0.06 -0.04 -0.30 -0.04 3.06 2.62 1ml3D1 PHE 262 HD2 -0.01 0.08 -0.34 -0.04 7.28 6.96 1ml3D1 PHE 262 HE2 -0.00 0.03 -0.22 -0.04 7.38 7.14 1ml3D1 PHE 262 HZ -0.19 -0.04 -0.17 -0.04 7.32 6.88 1ml3D1 THR 263 H 0.08 0.53 0.34 -0.55 8.28 8.69 1ml3D1 THR 263 HA -0.23 0.42 0.95 -0.75 4.39 4.77 1ml3D1 THR 263 HB 0.04 0.11 0.02 -0.04 4.32 4.45 1ml3D1 THR 263 HG23 0.14 -0.04 -0.13 -0.04 1.22 1.15 1ml3D1 ALA 264 H -0.03 0.44 0.28 -0.55 8.40 8.54 1ml3D1 ALA 264 HA 0.38 0.28 0.49 -0.75 4.34 4.73 1ml3D1 ALA 264 HB3 0.27 0.03 0.14 -0.04 1.41 1.80 1ml3D1 ALA 265 H 0.19 0.59 0.17 -0.55 8.40 8.80 1ml3D1 ALA 265 HA 0.09 0.05 0.56 -0.75 4.34 4.27 1ml3D1 ALA 265 HB3 0.08 0.01 0.02 -0.04 1.41 1.49 1ml3D1 ARG 266 H 0.15 0.21 -0.08 -0.55 8.46 8.18 1ml3D1 ARG 266 HA 0.06 0.07 0.59 -0.75 4.34 4.31 1ml3D1 ARG 266 HB2 0.05 -0.10 0.16 -0.04 1.90 1.96 1ml3D1 ARG 266 HB3 0.05 0.07 -0.16 -0.04 1.80 1.71 1ml3D1 ARG 266 HG2 0.11 0.05 0.04 -0.04 1.67 1.83 1ml3D1 ARG 266 HG3 0.10 0.10 -0.39 -0.04 1.67 1.45 1ml3D1 ARG 266 HD2 0.00 -0.08 0.01 -0.04 3.22 3.10 1ml3D1 ARG 266 HD3 -0.01 0.06 0.02 -0.04 3.22 3.24 1ml3D1 ASP 267 H 0.07 0.08 0.15 -0.55 8.40 8.15 1ml3D1 ASP 267 HA 0.12 0.28 0.62 -0.75 4.63 4.89 1ml3D1 ASP 267 HB2 0.06 -0.04 0.20 -0.04 2.71 2.89 1ml3D1 ASP 267 HB3 0.07 0.03 0.05 -0.04 2.70 2.81 1ml3D1 THR 268 H 0.23 0.37 0.36 -0.55 8.28 8.68 1ml3D1 THR 268 HA 0.13 0.13 0.65 -0.75 4.39 4.55 1ml3D1 THR 268 HB 0.03 -0.35 0.23 -0.04 4.32 4.19 1ml3D1 THR 268 HG23 0.46 0.03 -0.15 -0.04 1.22 1.52 1ml3D1 SER 269 H -0.07 0.28 0.24 -0.55 8.46 8.37 1ml3D1 SER 269 HA 0.22 0.40 0.64 -0.75 4.49 4.99 1ml3D1 SER 269 HB2 0.06 -0.06 0.18 -0.04 3.95 4.09 1ml3D1 SER 269 HB3 0.08 0.25 -0.07 -0.04 3.93 4.15 1ml3D1 ILE 270 H 0.09 0.30 0.15 -0.55 8.25 8.24 1ml3D1 ILE 270 HA -0.43 0.13 0.46 -0.75 4.18 3.58 1ml3D1 ILE 270 HB 0.16 0.07 0.11 -0.04 1.89 2.19 1ml3D1 ILE 270 HG12 0.09 0.18 -0.05 -0.04 1.49 1.67 1ml3D1 ILE 270 HG13 0.02 -0.09 -0.01 -0.04 1.21 1.09 1ml3D1 ILE 270 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 1ml3D1 ILE 270 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1ml3D1 GLN 271 H -0.01 0.09 -0.16 -0.55 8.47 7.84 1ml3D1 GLN 271 HA -0.00 0.12 0.44 -0.75 4.36 4.17 1ml3D1 GLN 271 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 1ml3D1 GLN 271 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1ml3D1 GLN 271 HG2 0.03 0.07 0.02 -0.04 2.40 2.47 1ml3D1 GLN 271 HG3 0.02 0.04 0.02 -0.04 2.39 2.43 1ml3D1 GLN 271 HE21 0.05 0.02 0.05 -0.04 6.97 7.05 1ml3D1 GLN 271 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 1ml3D1 GLU 272 H -0.03 0.08 -0.22 -0.55 8.60 7.88 1ml3D1 GLU 272 HA 0.05 0.10 0.43 -0.75 4.29 4.11 1ml3D1 GLU 272 HB2 0.07 0.00 0.09 -0.04 2.09 2.21 1ml3D1 GLU 272 HB3 0.09 0.00 0.12 -0.04 1.99 2.16 1ml3D1 GLU 272 HG2 0.49 0.02 -0.14 -0.04 2.34 2.67 1ml3D1 GLU 272 HG3 0.14 0.00 0.04 -0.04 2.34 2.48 1ml3D1 ILE 273 H -0.26 0.36 -0.24 -0.55 8.25 7.55 1ml3D1 ILE 273 HA -0.73 0.06 0.37 -0.75 4.18 3.12 1ml3D1 ILE 273 HB -0.40 0.06 0.12 -0.04 1.89 1.63 1ml3D1 ILE 273 HG12 -1.13 0.00 -0.04 -0.04 1.49 0.28 1ml3D1 ILE 273 HG13 -0.72 0.02 0.04 -0.04 1.21 0.51 1ml3D1 ILE 273 HG23 -0.37 -0.00 -0.20 -0.04 0.93 0.32 1ml3D1 ILE 273 HD13 -0.80 -0.01 -0.16 -0.04 0.88 -0.12 1ml3D1 ASP 274 H -0.12 0.53 -0.21 -0.55 8.40 8.06 1ml3D1 ASP 274 HA -0.05 -0.02 0.34 -0.75 4.63 4.15 1ml3D1 ASP 274 HB2 0.06 0.11 0.15 -0.04 2.71 2.99 1ml3D1 ASP 274 HB3 0.01 0.12 0.17 -0.04 2.70 2.96 1ml3D1 ALA 275 H -0.03 0.50 -0.23 -0.55 8.40 8.09 1ml3D1 ALA 275 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 1ml3D1 ALA 275 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1ml3D1 ALA 276 H 0.02 0.55 -0.11 -0.55 8.40 8.31 1ml3D1 ALA 276 HA 0.06 0.01 0.39 -0.75 4.34 4.05 1ml3D1 ALA 276 HB3 0.23 0.04 0.07 -0.04 1.41 1.71 1ml3D1 LEU 277 H -0.19 0.57 -0.16 -0.55 8.37 8.05 1ml3D1 LEU 277 HA -0.15 0.01 0.35 -0.75 4.35 3.80 1ml3D1 LEU 277 HB2 -0.58 0.08 0.07 -0.04 1.64 1.17 1ml3D1 LEU 277 HB3 -0.41 -0.05 -0.03 -0.04 1.64 1.10 1ml3D1 LEU 277 HG -0.42 0.28 0.04 -0.04 1.64 1.50 1ml3D1 LEU 277 HD13 -1.02 -0.03 -0.09 -0.04 0.93 -0.26 1ml3D1 LEU 277 HD23 -0.23 -0.02 -0.05 -0.04 0.89 0.55 1ml3D1 LYS 278 H -0.18 0.53 -0.15 -0.55 8.42 8.07 1ml3D1 LYS 278 HA -0.41 -0.02 0.37 -0.75 4.32 3.51 1ml3D1 LYS 278 HB2 -0.20 0.16 0.16 -0.04 1.87 1.95 1ml3D1 LYS 278 HB3 -0.41 -0.04 -0.02 -0.04 1.79 1.27 1ml3D1 LYS 278 HG2 -1.54 -0.09 -0.02 -0.04 1.46 -0.22 1ml3D1 LYS 278 HG3 -0.24 0.14 0.06 -0.04 1.46 1.38 1ml3D1 LYS 278 HD2 -0.13 0.02 -0.10 -0.04 1.69 1.44 1ml3D1 LYS 278 HD3 -0.28 -0.02 -0.05 -0.04 1.68 1.30 1ml3D1 LYS 278 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.78 1ml3D1 LYS 278 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ml3D1 ARG 279 H -0.07 0.65 -0.16 -0.55 8.46 8.32 1ml3D1 ARG 279 HA -0.00 0.00 0.37 -0.75 4.34 3.96 1ml3D1 ARG 279 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 1ml3D1 ARG 279 HB3 0.02 0.11 0.18 -0.04 1.80 2.07 1ml3D1 ARG 279 HG2 0.07 -0.03 -0.14 -0.04 1.67 1.53 1ml3D1 ARG 279 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 1ml3D1 ARG 279 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1ml3D1 ARG 279 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1ml3D1 ALA 280 H -0.07 0.80 0.02 -0.55 8.40 8.61 1ml3D1 ALA 280 HA -0.40 -0.07 0.41 -0.75 4.34 3.52 1ml3D1 ALA 280 HB3 -0.37 0.02 0.07 -0.04 1.41 1.09 1ml3D1 SER 281 H -0.07 0.52 -0.42 -0.55 8.46 7.93 1ml3D1 SER 281 HA -0.02 0.07 0.24 -0.75 4.49 4.02 1ml3D1 SER 281 HB2 0.11 0.01 -0.09 -0.04 3.95 3.94 1ml3D1 SER 281 HB3 0.13 0.25 0.13 -0.04 3.93 4.40 1ml3D1 LYS 282 H 0.02 0.42 -0.24 -0.55 8.42 8.06 1ml3D1 LYS 282 HA 0.05 0.05 0.62 -0.75 4.32 4.29 1ml3D1 LYS 282 HB2 0.05 0.08 0.10 -0.04 1.87 2.05 1ml3D1 LYS 282 HB3 0.06 -0.06 0.15 -0.04 1.79 1.89 1ml3D1 LYS 282 HG2 0.14 -0.06 -0.00 -0.04 1.46 1.50 1ml3D1 LYS 282 HG3 0.15 0.24 0.06 -0.04 1.46 1.87 1ml3D1 LYS 282 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 1ml3D1 LYS 282 HD3 0.17 -0.07 -0.02 -0.04 1.68 1.73 1ml3D1 LYS 282 HE2 0.05 0.01 -0.18 -0.04 2.99 2.82 1ml3D1 LYS 282 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 1ml3D1 THR 283 H -0.05 0.26 -0.50 -0.55 8.28 7.44 1ml3D1 THR 283 HA 0.04 0.24 1.10 -0.75 4.39 5.03 1ml3D1 THR 283 HB 0.15 -0.02 0.14 -0.04 4.32 4.55 1ml3D1 THR 283 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1ml3D1 TYR 284 H 0.19 0.11 0.19 -0.55 8.29 8.23 1ml3D1 TYR 284 HA 0.05 0.13 0.47 -0.75 4.56 4.46 1ml3D1 TYR 284 HB2 0.07 0.03 0.15 -0.04 3.06 3.26 1ml3D1 TYR 284 HB3 0.04 -0.02 0.14 -0.04 2.98 3.10 1ml3D1 TYR 284 HD2 0.08 0.01 -0.01 -0.04 7.15 7.19 1ml3D1 TYR 284 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 1ml3D1 MET 285 H -0.33 0.52 -0.19 -0.55 8.47 7.92 1ml3D1 MET 285 HA -0.04 0.18 0.87 -0.75 4.52 4.78 1ml3D1 MET 285 HB2 -0.26 0.09 -0.39 -0.04 2.15 1.56 1ml3D1 MET 285 HB3 -0.09 -0.15 0.06 -0.04 2.03 1.81 1ml3D1 MET 285 HG2 -0.95 -0.07 -0.13 -0.04 2.63 1.44 1ml3D1 MET 285 HG3 -0.16 -0.03 -0.08 -0.04 2.56 2.24 1ml3D1 MET 285 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1ml3D1 LYS 286 H -0.04 0.29 -0.27 -0.55 8.42 7.85 1ml3D1 LYS 286 HA 0.00 0.24 0.52 -0.75 4.32 4.33 1ml3D1 LYS 286 HB2 0.01 0.08 -0.05 -0.04 1.87 1.87 1ml3D1 LYS 286 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1ml3D1 LYS 286 HG2 0.01 -0.09 -0.10 -0.04 1.46 1.24 1ml3D1 LYS 286 HG3 0.02 0.01 0.12 -0.04 1.46 1.57 1ml3D1 LYS 286 HD2 0.02 0.14 0.02 -0.04 1.69 1.82 1ml3D1 LYS 286 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1ml3D1 LYS 286 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ml3D1 LYS 286 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1ml3D1 GLY 287 H 0.01 0.16 0.12 -0.55 8.43 8.18 1ml3D1 GLY 287 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 1ml3D1 GLY 287 HA3 -0.01 0.17 0.60 -0.51 4.01 4.26 1ml3D1 ILE 288 H -0.01 0.59 -0.56 -0.55 8.25 7.72 1ml3D1 ILE 288 HA -0.01 0.04 0.83 -0.75 4.18 4.29 1ml3D1 ILE 288 HB -0.02 0.15 0.10 -0.04 1.89 2.08 1ml3D1 ILE 288 HG12 -0.03 0.12 -0.19 -0.04 1.49 1.34 1ml3D1 ILE 288 HG13 -0.04 -0.06 -0.18 -0.04 1.21 0.88 1ml3D1 ILE 288 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1ml3D1 ILE 288 HD13 -0.08 0.01 -0.17 -0.04 0.88 0.59 1ml3D1 LEU 289 H -0.00 0.83 0.22 -0.55 8.37 8.87 1ml3D1 LEU 289 HA 0.05 0.25 1.08 -0.75 4.35 4.98 1ml3D1 LEU 289 HB2 -0.01 -0.03 -0.06 -0.04 1.64 1.51 1ml3D1 LEU 289 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.60 1ml3D1 LEU 289 HG 0.07 0.06 -0.25 -0.04 1.64 1.47 1ml3D1 LEU 289 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 1ml3D1 LEU 289 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.65 1ml3D1 GLY 290 H 0.12 0.65 0.40 -0.55 8.43 9.05 1ml3D1 GLY 290 HA2 0.13 0.25 0.86 -0.51 4.01 4.74 1ml3D1 GLY 290 HA3 0.09 -0.03 0.33 -0.51 4.01 3.89 1ml3D1 TYR 291 H -0.00 0.32 0.22 -0.55 8.29 8.28 1ml3D1 TYR 291 HA 0.15 0.13 0.57 -0.75 4.56 4.65 1ml3D1 TYR 291 HB2 0.18 0.03 0.17 -0.04 3.06 3.41 1ml3D1 TYR 291 HB3 0.21 0.07 -0.25 -0.04 2.98 2.97 1ml3D1 TYR 291 HD2 0.06 0.02 -0.18 -0.04 7.15 7.01 1ml3D1 TYR 291 HE2 0.04 0.02 -0.09 -0.04 6.85 6.78 1ml3D1 THR 292 H 0.17 0.65 0.41 -0.55 8.28 8.97 1ml3D1 THR 292 HA -0.14 0.22 0.88 -0.75 4.39 4.60 1ml3D1 THR 292 HB 0.07 0.09 -0.08 -0.04 4.32 4.36 1ml3D1 THR 292 HG23 0.19 0.02 -0.02 -0.04 1.22 1.37 1ml3D1 ASP 293 H -0.02 0.22 0.14 -0.55 8.40 8.19 1ml3D1 ASP 293 HA 0.05 -0.05 0.77 -0.75 4.63 4.65 1ml3D1 ASP 293 HB2 0.08 0.02 0.19 -0.04 2.71 2.96 1ml3D1 ASP 293 HB3 0.20 0.05 -0.07 -0.04 2.70 2.84 1ml3D1 GLU 294 H -0.01 0.06 0.10 -0.55 8.60 8.21 1ml3D1 GLU 294 HA -0.02 0.26 0.87 -0.75 4.29 4.65 1ml3D1 GLU 294 HB2 -0.10 -0.01 -0.02 -0.04 2.09 1.91 1ml3D1 GLU 294 HB3 -0.07 0.05 0.06 -0.04 1.99 1.99 1ml3D1 GLU 294 HG2 -0.04 0.11 -0.11 -0.04 2.34 2.26 1ml3D1 GLU 294 HG3 -0.07 -0.20 -0.03 -0.04 2.34 2.00 1ml3D1 GLU 295 H -0.03 0.20 0.07 -0.55 8.60 8.29 1ml3D1 GLU 295 HA 0.01 0.10 0.48 -0.75 4.29 4.13 1ml3D1 GLU 295 HB2 -0.03 0.01 0.20 -0.04 2.09 2.23 1ml3D1 GLU 295 HB3 -0.01 0.05 0.11 -0.04 1.99 2.09 1ml3D1 GLU 295 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1ml3D1 GLU 295 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1ml3D1 LEU 296 H -0.03 0.38 0.01 -0.55 8.37 8.18 1ml3D1 LEU 296 HA -0.20 0.16 0.68 -0.75 4.35 4.24 1ml3D1 LEU 296 HB2 -0.23 -0.02 -0.05 -0.04 1.64 1.30 1ml3D1 LEU 296 HB3 -0.70 0.05 -0.01 -0.04 1.64 0.94 1ml3D1 LEU 296 HG -0.16 -0.07 -0.17 -0.04 1.64 1.20 1ml3D1 LEU 296 HD13 -0.51 0.02 -0.08 -0.04 0.93 0.33 1ml3D1 LEU 296 HD23 -0.23 0.01 -0.24 -0.04 0.89 0.39 1ml3D1 VAL 297 H -0.30 0.15 0.18 -0.55 8.24 7.72 1ml3D1 VAL 297 HA -0.11 0.24 0.78 -0.75 4.13 4.28 1ml3D1 VAL 297 HB -0.03 -0.04 0.12 -0.04 2.12 2.13 1ml3D1 VAL 297 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.81 1ml3D1 VAL 297 HG23 -0.13 -0.03 -0.03 -0.04 0.95 0.72 1ml3D1 SER 298 H -0.04 0.22 0.10 -0.55 8.46 8.19 1ml3D1 SER 298 HA -0.28 0.05 0.26 -0.75 4.49 3.76 1ml3D1 SER 298 HB2 0.12 0.10 0.01 -0.04 3.95 4.13 1ml3D1 SER 298 HB3 0.44 0.04 0.04 -0.04 3.93 4.41 1ml3D1 ALA 299 H -0.10 0.11 -0.16 -0.55 8.40 7.70 1ml3D1 ALA 299 HA -0.10 0.09 0.43 -0.75 4.34 4.01 1ml3D1 ALA 299 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 1ml3D1 ASP 300 H -0.33 0.38 -0.35 -0.55 8.40 7.55 1ml3D1 ASP 300 HA -0.32 0.14 0.44 -0.75 4.63 4.13 1ml3D1 ASP 300 HB2 -0.88 0.10 0.06 -0.04 2.71 1.95 1ml3D1 ASP 300 HB3 -0.59 0.01 0.09 -0.04 2.70 2.16 1ml3D1 PHE 301 H -0.20 0.48 -0.39 -0.55 8.34 7.67 1ml3D1 PHE 301 HA -0.15 0.21 0.78 -0.75 4.62 4.71 1ml3D1 PHE 301 HB2 -0.13 0.07 -0.03 -0.04 3.15 3.02 1ml3D1 PHE 301 HB3 -0.03 -0.12 0.00 -0.04 3.06 2.86 1ml3D1 PHE 301 HD2 -0.46 0.03 -0.14 -0.04 7.28 6.67 1ml3D1 PHE 301 HE2 -1.07 -0.02 -0.33 -0.04 7.38 5.93 1ml3D1 PHE 301 HZ -0.64 -0.03 -0.16 -0.04 7.32 6.44 1ml3D1 ILE 302 H -0.12 0.35 -0.21 -0.55 8.25 7.73 1ml3D1 ILE 302 HA -0.04 -0.16 0.44 -0.75 4.18 3.66 1ml3D1 ILE 302 HB -0.16 0.16 0.15 -0.04 1.89 2.00 1ml3D1 ILE 302 HG12 -0.11 -0.11 -0.01 -0.04 1.49 1.22 1ml3D1 ILE 302 HG13 -0.09 -0.01 0.14 -0.04 1.21 1.20 1ml3D1 ILE 302 HG23 -0.21 0.02 -0.09 -0.04 0.93 0.60 1ml3D1 ILE 302 HD13 -0.13 0.03 0.09 -0.04 0.88 0.83 1ml3D1 ASN 303 H -0.14 -0.05 0.22 -0.55 8.53 8.01 1ml3D1 ASN 303 HA -1.61 -0.07 0.28 -0.75 4.76 2.60 1ml3D1 ASN 303 HB2 -0.41 0.38 -0.04 -0.04 2.88 2.78 1ml3D1 ASN 303 HB3 -0.64 -0.01 0.18 -0.04 2.79 2.28 1ml3D1 ASN 303 HD21 -0.67 0.11 0.02 -0.04 7.03 6.44 1ml3D1 ASN 303 HD22 -0.63 0.01 0.01 -0.04 7.74 7.09 1ml3D1 ASP 304 H -0.00 0.37 -0.10 -0.55 8.40 8.12 1ml3D1 ASP 304 HA 0.03 0.13 0.61 -0.75 4.63 4.64 1ml3D1 ASP 304 HB2 0.08 0.09 0.02 -0.04 2.71 2.86 1ml3D1 ASP 304 HB3 0.18 -0.10 0.10 -0.04 2.70 2.84 1ml3D1 ASN 305 H 0.09 0.18 0.09 -0.55 8.53 8.35 1ml3D1 ASN 305 HA 0.23 0.14 0.73 -0.75 4.76 5.10 1ml3D1 ASN 305 HB2 -0.66 0.02 0.13 -0.04 2.88 2.32 1ml3D1 ASN 305 HB3 -0.35 0.02 -0.05 -0.04 2.79 2.36 1ml3D1 ASN 305 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.97 1ml3D1 ASN 305 HD22 -0.12 0.02 -0.00 -0.04 7.74 7.59 1ml3D1 ARG 306 H 0.09 -0.07 -0.25 -0.55 8.46 7.68 1ml3D1 ARG 306 HA 0.03 0.41 0.49 -0.75 4.34 4.53 1ml3D1 ARG 306 HB2 0.10 -0.13 -0.17 -0.04 1.90 1.66 1ml3D1 ARG 306 HB3 0.07 0.07 -0.21 -0.04 1.80 1.70 1ml3D1 ARG 306 HG2 0.06 -0.04 -0.41 -0.04 1.67 1.24 1ml3D1 ARG 306 HG3 0.03 0.19 -0.52 -0.04 1.67 1.33 1ml3D1 ARG 306 HD2 0.02 0.04 -0.09 -0.04 3.22 3.15 1ml3D1 ARG 306 HD3 0.03 -0.12 -0.10 -0.04 3.22 2.99 1ml3D1 SER 307 H 0.04 0.51 0.31 -0.55 8.46 8.77 1ml3D1 SER 307 HA 0.10 -0.05 0.52 -0.75 4.49 4.30 1ml3D1 SER 307 HB2 0.00 0.12 0.15 -0.04 3.95 4.19 1ml3D1 SER 307 HB3 0.00 0.20 0.06 -0.04 3.93 4.15 1ml3D1 SER 308 H 0.08 0.26 -0.01 -0.55 8.46 8.24 1ml3D1 SER 308 HA 0.10 0.24 0.66 -0.75 4.49 4.74 1ml3D1 SER 308 HB2 -0.02 0.18 -0.15 -0.04 3.95 3.92 1ml3D1 SER 308 HB3 0.03 -0.07 0.06 -0.04 3.93 3.91 1ml3D1 ILE 309 H 0.15 0.71 0.10 -0.55 8.25 8.66 1ml3D1 ILE 309 HA 0.18 0.20 0.82 -0.75 4.18 4.63 1ml3D1 ILE 309 HB 0.10 -0.13 0.02 -0.04 1.89 1.84 1ml3D1 ILE 309 HG12 0.27 0.03 -0.18 -0.04 1.49 1.57 1ml3D1 ILE 309 HG13 0.16 0.04 -0.36 -0.04 1.21 1.01 1ml3D1 ILE 309 HG23 0.29 0.01 -0.33 -0.04 0.93 0.85 1ml3D1 ILE 309 HD13 0.18 0.02 -0.33 -0.04 0.88 0.70 1ml3D1 TYR 310 H 0.30 0.70 0.20 -0.55 8.29 8.93 1ml3D1 TYR 310 HA 0.09 0.06 0.54 -0.75 4.56 4.50 1ml3D1 TYR 310 HB2 0.05 0.05 0.08 -0.04 3.06 3.19 1ml3D1 TYR 310 HB3 0.15 0.06 0.21 -0.04 2.98 3.35 1ml3D1 TYR 310 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 1ml3D1 TYR 310 HE2 -0.04 -0.00 0.01 -0.04 6.85 6.77 1ml3D1 ASP 311 H 0.02 0.70 0.41 -0.55 8.40 8.99 1ml3D1 ASP 311 HA 0.07 0.07 0.80 -0.75 4.63 4.81 1ml3D1 ASP 311 HB2 0.47 0.02 0.05 -0.04 2.71 3.21 1ml3D1 ASP 311 HB3 0.08 0.04 0.19 -0.04 2.70 2.97 1ml3D1 SER 312 H -0.26 0.60 0.24 -0.55 8.46 8.50 1ml3D1 SER 312 HA -0.70 0.05 0.43 -0.75 4.49 3.51 1ml3D1 SER 312 HB2 -0.11 0.04 0.11 -0.04 3.95 3.95 1ml3D1 SER 312 HB3 0.01 0.11 0.33 -0.04 3.93 4.34 1ml3D1 LYS 313 H -0.02 0.16 0.01 -0.55 8.42 8.02 1ml3D1 LYS 313 HA 0.01 0.08 0.36 -0.75 4.32 4.02 1ml3D1 LYS 313 HB2 0.04 -0.03 -0.06 -0.04 1.87 1.78 1ml3D1 LYS 313 HB3 0.03 0.06 -0.12 -0.04 1.79 1.71 1ml3D1 LYS 313 HG2 0.03 -0.13 -0.02 -0.04 1.46 1.29 1ml3D1 LYS 313 HG3 0.02 0.04 -0.33 -0.04 1.46 1.15 1ml3D1 LYS 313 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1ml3D1 LYS 313 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.62 1ml3D1 LYS 313 HE2 0.03 -0.03 0.07 -0.04 2.99 3.02 1ml3D1 LYS 313 HE3 0.02 0.12 0.05 -0.04 2.99 3.14 1ml3D1 ALA 314 H 0.04 0.07 -0.29 -0.55 8.40 7.67 1ml3D1 ALA 314 HA 0.05 0.08 0.35 -0.75 4.34 4.07 1ml3D1 ALA 314 HB3 0.09 0.03 0.03 -0.04 1.41 1.51 1ml3D1 THR 315 H -0.03 0.38 -0.19 -0.55 8.28 7.90 1ml3D1 THR 315 HA 0.07 0.04 0.41 -0.75 4.39 4.17 1ml3D1 THR 315 HB 0.06 0.08 0.25 -0.04 4.32 4.67 1ml3D1 THR 315 HG23 0.20 0.07 -0.01 -0.04 1.22 1.44 1ml3D1 LEU 316 H 0.03 0.69 0.08 -0.55 8.37 8.62 1ml3D1 LEU 316 HA 0.06 -0.02 0.39 -0.75 4.35 4.03 1ml3D1 LEU 316 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 1ml3D1 LEU 316 HB3 0.04 -0.04 0.01 -0.04 1.64 1.62 1ml3D1 LEU 316 HG 0.07 0.08 0.08 -0.04 1.64 1.82 1ml3D1 LEU 316 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1ml3D1 LEU 316 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 1ml3D1 GLN 317 H 0.04 0.46 -0.27 -0.55 8.47 8.16 1ml3D1 GLN 317 HA 0.04 0.09 0.60 -0.75 4.36 4.33 1ml3D1 GLN 317 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 1ml3D1 GLN 317 HB3 0.03 -0.06 0.14 -0.04 2.02 2.09 1ml3D1 GLN 317 HG2 0.03 -0.08 -0.01 -0.04 2.40 2.30 1ml3D1 GLN 317 HG3 0.03 0.46 0.17 -0.04 2.39 3.01 1ml3D1 GLN 317 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 1ml3D1 GLN 317 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1ml3D1 ASN 318 H 0.05 0.37 -0.46 -0.55 8.53 7.94 1ml3D1 ASN 318 HA 0.04 0.20 0.97 -0.75 4.76 5.22 1ml3D1 ASN 318 HB2 0.04 0.07 0.12 -0.04 2.88 3.07 1ml3D1 ASN 318 HB3 0.04 -0.09 0.16 -0.04 2.79 2.86 1ml3D1 ASN 318 HD21 0.04 -0.14 -0.03 -0.04 7.03 6.85 1ml3D1 ASN 318 HD22 0.04 0.29 0.08 -0.04 7.74 8.11 1ml3D1 ASN 319 H 0.06 0.26 -0.08 -0.55 8.53 8.23 1ml3D1 ASN 319 HA 0.08 0.14 0.96 -0.75 4.76 5.19 1ml3D1 ASN 319 HB2 0.11 0.06 0.08 -0.04 2.88 3.09 1ml3D1 ASN 319 HB3 0.17 0.00 0.08 -0.04 2.79 2.99 1ml3D1 ASN 319 HD21 0.12 0.35 0.17 -0.04 7.03 7.64 1ml3D1 ASN 319 HD22 0.10 0.37 0.03 -0.04 7.74 8.20 1ml3D1 LEU 320 H 0.05 0.13 0.17 -0.55 8.37 8.18 1ml3D1 LEU 320 HA 0.02 0.14 0.53 -0.75 4.35 4.29 1ml3D1 LEU 320 HB2 -0.02 -0.05 0.23 -0.04 1.64 1.75 1ml3D1 LEU 320 HB3 -0.02 0.08 0.06 -0.04 1.64 1.73 1ml3D1 LEU 320 HG 0.04 -0.01 0.07 -0.04 1.64 1.70 1ml3D1 LEU 320 HD13 -0.04 0.01 0.06 -0.04 0.93 0.91 1ml3D1 LEU 320 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 1ml3D1 PRO 321 HA 0.05 0.01 0.56 -0.51 4.44 4.55 1ml3D1 PRO 321 HB2 0.02 0.02 0.05 -0.04 2.28 2.34 1ml3D1 PRO 321 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 1ml3D1 PRO 321 HG2 0.01 0.00 0.14 -0.04 2.03 2.15 1ml3D1 PRO 321 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1ml3D1 PRO 321 HD2 0.01 0.03 0.29 -0.04 3.68 3.97 1ml3D1 PRO 321 HD3 0.03 0.27 0.28 -0.04 3.65 4.18 1ml3D1 LYS 322 H 0.06 0.10 0.22 -0.55 8.42 8.25 1ml3D1 LYS 322 HA 0.05 -0.00 0.41 -0.75 4.32 4.02 1ml3D1 LYS 322 HB2 0.01 0.26 0.10 -0.04 1.87 2.20 1ml3D1 LYS 322 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 1ml3D1 LYS 322 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 1ml3D1 LYS 322 HG3 0.02 -0.13 -0.31 -0.04 1.46 1.01 1ml3D1 LYS 322 HD2 0.01 0.06 -0.09 -0.04 1.69 1.63 1ml3D1 LYS 322 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1ml3D1 LYS 322 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1ml3D1 LYS 322 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ml3D1 GLU 323 H 0.03 0.24 -0.87 -0.55 8.60 7.45 1ml3D1 GLU 323 HA -0.06 0.00 0.38 -0.75 4.29 3.86 1ml3D1 GLU 323 HB2 -0.07 0.01 0.07 -0.04 2.09 2.05 1ml3D1 GLU 323 HB3 -0.09 0.05 0.08 -0.04 1.99 2.00 1ml3D1 GLU 323 HG2 -0.29 0.27 0.21 -0.04 2.34 2.49 1ml3D1 GLU 323 HG3 -0.78 -0.17 -0.04 -0.04 2.34 1.31 1ml3D1 ARG 324 H -0.12 -0.03 0.23 -0.55 8.46 7.99 1ml3D1 ARG 324 HA 0.35 0.34 0.80 -0.75 4.34 5.07 1ml3D1 ARG 324 HB2 0.04 -0.04 0.08 -0.04 1.90 1.93 1ml3D1 ARG 324 HB3 0.11 -0.13 0.29 -0.04 1.80 2.03 1ml3D1 ARG 324 HG2 0.10 0.14 -0.02 -0.04 1.67 1.84 1ml3D1 ARG 324 HG3 0.05 0.18 -0.33 -0.04 1.67 1.52 1ml3D1 ARG 324 HD2 0.05 -0.05 0.03 -0.04 3.22 3.21 1ml3D1 ARG 324 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 1ml3D1 ARG 325 H -0.42 -0.11 0.13 -0.55 8.46 7.51 1ml3D1 ARG 325 HA 0.04 0.26 0.88 -0.75 4.34 4.77 1ml3D1 ARG 325 HB2 -0.08 -0.09 0.10 -0.04 1.90 1.79 1ml3D1 ARG 325 HB3 -0.02 0.05 0.02 -0.04 1.80 1.80 1ml3D1 ARG 325 HG2 0.01 -0.07 -0.65 -0.04 1.67 0.93 1ml3D1 ARG 325 HG3 -0.00 -0.01 -0.12 -0.04 1.67 1.50 1ml3D1 ARG 325 HD2 0.04 0.07 -0.10 -0.04 3.22 3.18 1ml3D1 ARG 325 HD3 0.08 0.13 -0.10 -0.04 3.22 3.29 1ml3D1 PHE 326 H -0.31 -0.03 0.20 -0.55 8.34 7.65 1ml3D1 PHE 326 HA -0.38 0.29 0.71 -0.75 4.62 4.49 1ml3D1 PHE 326 HB2 -0.24 -0.04 0.17 -0.04 3.15 2.99 1ml3D1 PHE 326 HB3 -0.30 -0.04 0.22 -0.04 3.06 2.89 1ml3D1 PHE 326 HD2 -0.13 -0.03 -0.08 -0.04 7.28 7.01 1ml3D1 PHE 326 HE2 -0.04 0.00 -0.07 -0.04 7.38 7.23 1ml3D1 PHE 326 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.19 1ml3D1 PHE 327 H -0.70 0.86 0.48 -0.55 8.34 8.43 1ml3D1 PHE 327 HA -0.15 0.14 1.05 -0.75 4.62 4.91 1ml3D1 PHE 327 HB2 -0.81 0.04 -0.08 -0.04 3.15 2.27 1ml3D1 PHE 327 HB3 -0.14 0.01 -0.04 -0.04 3.06 2.85 1ml3D1 PHE 327 HD2 -0.35 0.08 -0.15 -0.04 7.28 6.81 1ml3D1 PHE 327 HE2 -0.06 0.08 -0.37 -0.04 7.38 6.99 1ml3D1 PHE 327 HZ -0.02 0.15 -0.64 -0.04 7.32 6.77 1ml3D1 LYS 328 H 0.14 0.21 0.22 -0.55 8.42 8.44 1ml3D1 LYS 328 HA 0.06 0.40 1.10 -0.75 4.32 5.13 1ml3D1 LYS 328 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1ml3D1 LYS 328 HB3 0.06 0.07 0.12 -0.04 1.79 2.00 1ml3D1 LYS 328 HG2 0.05 -0.07 -0.45 -0.04 1.46 0.95 1ml3D1 LYS 328 HG3 0.03 -0.03 -0.15 -0.04 1.46 1.26 1ml3D1 LYS 328 HD2 0.04 0.14 -0.05 -0.04 1.69 1.79 1ml3D1 LYS 328 HD3 0.02 -0.08 -0.12 -0.04 1.68 1.46 1ml3D1 LYS 328 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1ml3D1 LYS 328 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1ml3D1 ILE 329 H 0.10 0.66 0.26 -0.55 8.25 8.73 1ml3D1 ILE 329 HA 0.16 0.14 0.94 -0.75 4.18 4.66 1ml3D1 ILE 329 HB 0.04 -0.03 0.06 -0.04 1.89 1.91 1ml3D1 ILE 329 HG12 0.06 0.03 -0.14 -0.04 1.49 1.39 1ml3D1 ILE 329 HG13 0.25 -0.06 -0.66 -0.04 1.21 0.70 1ml3D1 ILE 329 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.73 1ml3D1 ILE 329 HD13 -0.06 -0.00 -0.18 -0.04 0.88 0.60 1ml3D1 VAL 330 H 0.12 0.19 0.13 -0.55 8.24 8.13 1ml3D1 VAL 330 HA -0.06 0.36 1.03 -0.75 4.13 4.69 1ml3D1 VAL 330 HB -0.00 -0.02 0.12 -0.04 2.12 2.18 1ml3D1 VAL 330 HG13 -0.24 -0.02 -0.15 -0.04 0.97 0.52 1ml3D1 VAL 330 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1ml3D1 SER 331 H -0.14 0.68 0.35 -0.55 8.46 8.81 1ml3D1 SER 331 HA 0.06 0.10 0.84 -0.75 4.49 4.74 1ml3D1 SER 331 HB2 0.11 -0.00 -0.31 -0.04 3.95 3.71 1ml3D1 SER 331 HB3 0.01 -0.00 -0.05 -0.04 3.93 3.85 1ml3D1 TRP 332 H 0.19 0.58 0.22 -0.55 7.97 8.41 1ml3D1 TRP 332 HA -0.07 0.19 0.95 -0.75 4.62 4.93 1ml3D1 TRP 332 HB2 -1.02 0.01 0.01 -0.04 3.23 2.19 1ml3D1 TRP 332 HB3 -0.81 -0.04 0.10 -0.04 3.23 2.44 1ml3D1 TRP 332 HD1 -0.30 0.13 -0.02 -0.04 7.22 6.99 1ml3D1 TRP 332 HE1 -0.00 -0.01 -0.09 -0.04 10.20 10.06 1ml3D1 TRP 332 HE3 -0.26 0.09 -0.11 -0.04 7.59 7.26 1ml3D1 TRP 332 HZ2 0.05 0.08 -0.08 -0.04 7.44 7.45 1ml3D1 TRP 332 HZ3 -0.03 0.01 -0.12 -0.04 7.13 6.95 1ml3D1 TRP 332 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.12 1ml3D1 TYR 333 H 0.13 0.46 0.29 -0.55 8.29 8.61 1ml3D1 TYR 333 HA 0.10 0.10 0.29 -0.75 4.56 4.30 1ml3D1 TYR 333 HB2 0.09 0.06 -0.13 -0.04 3.06 3.04 1ml3D1 TYR 333 HB3 0.06 0.32 -0.11 -0.04 2.98 3.20 1ml3D1 TYR 333 HD2 0.02 0.02 -0.37 -0.04 7.15 6.78 1ml3D1 TYR 333 HE2 -0.00 -0.08 -0.33 -0.04 6.85 6.40 1ml3D1 ASP 334 H 0.23 0.39 0.07 -0.55 8.40 8.55 1ml3D1 ASP 334 HA 0.05 0.05 0.72 -0.75 4.63 4.70 1ml3D1 ASP 334 HB2 0.18 0.34 0.23 -0.04 2.71 3.43 1ml3D1 ASP 334 HB3 0.31 -0.00 0.36 -0.04 2.70 3.33 1ml3D1 ASN 335 H -0.20 0.16 0.11 -0.55 8.53 8.05 1ml3D1 ASN 335 HA 0.27 0.09 0.20 -0.75 4.76 4.56 1ml3D1 ASN 335 HB2 0.04 0.03 0.03 -0.04 2.88 2.94 1ml3D1 ASN 335 HB3 -0.23 0.02 0.05 -0.04 2.79 2.59 1ml3D1 ASN 335 HD21 -0.06 0.16 0.00 -0.04 7.03 7.09 1ml3D1 ASN 335 HD22 0.02 0.02 -0.13 -0.04 7.74 7.61 1ml3D1 GLU 336 H 0.18 -0.06 -0.43 -0.55 8.60 7.74 1ml3D1 GLU 336 HA 0.15 0.18 0.79 -0.75 4.29 4.66 1ml3D1 GLU 336 HB2 0.37 -0.06 0.09 -0.04 2.09 2.45 1ml3D1 GLU 336 HB3 0.19 0.09 -0.03 -0.04 1.99 2.21 1ml3D1 GLU 336 HG2 0.12 0.00 -0.05 -0.04 2.34 2.37 1ml3D1 GLU 336 HG3 0.13 -0.11 0.00 -0.04 2.34 2.32 1ml3D1 TRP 337 H 0.44 -0.04 0.05 -0.55 7.97 7.87 1ml3D1 TRP 337 HA 0.06 0.11 0.42 -0.75 4.62 4.46 1ml3D1 TRP 337 HB2 0.09 -0.11 0.15 -0.04 3.23 3.32 1ml3D1 TRP 337 HB3 0.10 0.08 0.14 -0.04 3.23 3.52 1ml3D1 TRP 337 HD1 -0.05 0.17 -0.95 -0.04 7.22 6.35 1ml3D1 TRP 337 HE1 -0.12 0.08 -0.15 -0.04 10.20 9.97 1ml3D1 TRP 337 HE3 -0.59 -0.12 -0.01 -0.04 7.59 6.83 1ml3D1 TRP 337 HZ2 0.14 0.06 -0.04 -0.04 7.44 7.56 1ml3D1 TRP 337 HZ3 -0.15 0.01 -0.01 -0.04 7.13 6.94 1ml3D1 TRP 337 HH2 0.11 0.04 -0.04 -0.04 7.19 7.26 1ml3D1 GLY 338 H 0.35 0.25 0.09 -0.55 8.43 8.57 1ml3D1 GLY 338 HA2 0.16 0.19 0.34 -0.51 4.01 4.19 1ml3D1 GLY 338 HA3 0.22 0.15 0.22 -0.51 4.01 4.08 1ml3D1 TYR 339 H 0.30 0.14 -0.29 -0.55 8.29 7.90 1ml3D1 TYR 339 HA 0.04 0.08 0.31 -0.75 4.56 4.23 1ml3D1 TYR 339 HB2 0.11 -0.07 0.04 -0.04 3.06 3.10 1ml3D1 TYR 339 HB3 0.08 0.14 0.01 -0.04 2.98 3.17 1ml3D1 TYR 339 HD2 0.02 0.02 -0.30 -0.04 7.15 6.86 1ml3D1 TYR 339 HE2 0.01 0.02 -0.40 -0.04 6.85 6.44 1ml3D1 SER 340 H 0.11 0.37 -0.42 -0.55 8.46 7.99 1ml3D1 SER 340 HA -0.04 -0.03 0.42 -0.75 4.49 4.09 1ml3D1 SER 340 HB2 -0.23 0.14 0.06 -0.04 3.95 3.88 1ml3D1 SER 340 HB3 -0.27 -0.01 -0.37 -0.04 3.93 3.24 1ml3D1 HIS 341 H -0.02 0.53 -0.16 -0.55 8.41 8.21 1ml3D1 HIS 341 HA -0.24 0.00 0.53 -0.75 4.63 4.17 1ml3D1 HIS 341 HB2 -0.15 0.28 0.23 -0.04 3.26 3.58 1ml3D1 HIS 341 HB3 -0.14 -0.02 0.06 -0.04 3.20 3.05 1ml3D1 HIS 341 HD2 -0.14 0.01 0.03 -0.04 6.97 6.82 1ml3D1 HIS 341 HE1 -1.44 -0.04 -0.05 -0.04 7.75 6.17 1ml3D1 ARG 342 H -0.11 0.38 -0.27 -0.55 8.46 7.91 1ml3D1 ARG 342 HA -0.14 0.04 0.43 -0.75 4.34 3.91 1ml3D1 ARG 342 HB2 -0.36 0.17 0.17 -0.04 1.90 1.84 1ml3D1 ARG 342 HB3 -0.25 -0.10 0.02 -0.04 1.80 1.43 1ml3D1 ARG 342 HG2 -0.05 0.24 -0.06 -0.04 1.67 1.76 1ml3D1 ARG 342 HG3 -0.08 -0.05 -0.02 -0.04 1.67 1.47 1ml3D1 ARG 342 HD2 -0.06 0.04 0.01 -0.04 3.22 3.16 1ml3D1 ARG 342 HD3 -0.13 -0.14 0.04 -0.04 3.22 2.95 1ml3D1 VAL 343 H -0.30 0.47 -0.19 -0.55 8.24 7.67 1ml3D1 VAL 343 HA -0.22 -0.00 0.33 -0.75 4.13 3.48 1ml3D1 VAL 343 HB -0.16 0.19 0.15 -0.04 2.12 2.26 1ml3D1 VAL 343 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.63 1ml3D1 VAL 343 HG23 -0.24 0.03 -0.01 -0.04 0.95 0.69 1ml3D1 VAL 344 H -0.20 0.41 -0.22 -0.55 8.24 7.69 1ml3D1 VAL 344 HA -0.16 -0.01 0.37 -0.75 4.13 3.57 1ml3D1 VAL 344 HB -0.20 0.16 0.11 -0.04 2.12 2.14 1ml3D1 VAL 344 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 1ml3D1 VAL 344 HG23 -0.24 0.04 0.05 -0.04 0.95 0.76 1ml3D1 ASP 345 H -0.15 0.58 -0.18 -0.55 8.40 8.10 1ml3D1 ASP 345 HA -0.12 0.02 0.34 -0.75 4.63 4.12 1ml3D1 ASP 345 HB2 -0.17 0.09 0.14 -0.04 2.71 2.73 1ml3D1 ASP 345 HB3 -0.18 -0.08 0.00 -0.04 2.70 2.40 1ml3D1 LEU 346 H -0.17 0.55 -0.30 -0.55 8.37 7.91 1ml3D1 LEU 346 HA -0.14 -0.02 0.39 -0.75 4.35 3.83 1ml3D1 LEU 346 HB2 -0.16 0.03 0.06 -0.04 1.64 1.53 1ml3D1 LEU 346 HB3 -0.14 0.15 0.13 -0.04 1.64 1.73 1ml3D1 LEU 346 HG -0.12 -0.00 -0.26 -0.04 1.64 1.22 1ml3D1 LEU 346 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.74 1ml3D1 LEU 346 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 1ml3D1 VAL 347 H -0.14 0.55 -0.09 -0.55 8.24 8.01 1ml3D1 VAL 347 HA -0.15 -0.00 0.33 -0.75 4.13 3.55 1ml3D1 VAL 347 HB -0.18 0.12 0.10 -0.04 2.12 2.12 1ml3D1 VAL 347 HG13 -0.35 -0.01 -0.18 -0.04 0.97 0.39 1ml3D1 VAL 347 HG23 -0.10 0.05 -0.04 -0.04 0.95 0.82 1ml3D1 ARG 348 H -0.15 0.62 -0.14 -0.55 8.46 8.23 1ml3D1 ARG 348 HA -0.18 0.03 0.37 -0.75 4.34 3.80 1ml3D1 ARG 348 HB2 -0.10 0.10 0.08 -0.04 1.90 1.95 1ml3D1 ARG 348 HB3 -0.09 -0.02 0.01 -0.04 1.80 1.66 1ml3D1 ARG 348 HG2 -0.15 -0.07 -0.03 -0.04 1.67 1.39 1ml3D1 ARG 348 HG3 -0.14 0.26 -0.02 -0.04 1.67 1.73 1ml3D1 ARG 348 HD2 -0.10 -0.01 -0.04 -0.04 3.22 3.04 1ml3D1 ARG 348 HD3 -0.11 -0.04 -0.08 -0.04 3.22 2.95 1ml3D1 HIS 349 H -0.04 0.48 -0.28 -0.55 8.41 8.03 1ml3D1 HIS 349 HA -0.06 0.03 0.45 -0.75 4.63 4.30 1ml3D1 HIS 349 HB2 -0.15 0.01 0.09 -0.04 3.26 3.16 1ml3D1 HIS 349 HB3 -0.16 0.12 0.15 -0.04 3.20 3.27 1ml3D1 HIS 349 HD2 -0.01 -0.01 -0.11 -0.04 6.97 6.79 1ml3D1 HIS 349 HE1 0.18 0.01 -0.03 -0.04 7.75 7.86 1ml3D1 MET 350 H -0.18 0.53 -0.15 -0.55 8.47 8.12 1ml3D1 MET 350 HA -0.47 0.02 0.46 -0.75 4.52 3.78 1ml3D1 MET 350 HB2 -0.18 0.13 0.15 -0.04 2.15 2.21 1ml3D1 MET 350 HB3 -0.20 -0.02 -0.04 -0.04 2.03 1.73 1ml3D1 MET 350 HG2 -1.85 -0.04 -0.05 -0.04 2.63 0.66 1ml3D1 MET 350 HG3 -0.47 0.08 -0.01 -0.04 2.56 2.12 1ml3D1 MET 350 HE3 -0.05 -0.00 -0.14 -0.04 2.10 1.87 1ml3D1 ALA 351 H -0.19 0.56 -0.14 -0.55 8.40 8.08 1ml3D1 ALA 351 HA 0.07 0.03 0.42 -0.75 4.34 4.10 1ml3D1 ALA 351 HB3 -0.29 0.03 0.08 -0.04 1.41 1.18 1ml3D1 SER 352 H -0.09 0.37 -0.26 -0.55 8.46 7.94 1ml3D1 SER 352 HA -0.02 0.09 0.56 -0.75 4.49 4.37 1ml3D1 SER 352 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 1ml3D1 SER 352 HB3 -0.03 0.04 0.11 -0.04 3.93 4.01 1ml3D1 LYS 353 H -0.09 0.48 -0.07 -0.55 8.42 8.17 1ml3D1 LYS 353 HA 0.00 0.01 0.42 -0.75 4.32 4.00 1ml3D1 LYS 353 HB2 0.19 0.08 0.20 -0.04 1.87 2.29 1ml3D1 LYS 353 HB3 0.09 -0.04 0.01 -0.04 1.79 1.80 1ml3D1 LYS 353 HG2 -0.25 -0.00 0.10 -0.04 1.46 1.26 1ml3D1 LYS 353 HG3 -0.12 -0.02 0.03 -0.04 1.46 1.31 1ml3D1 LYS 353 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1ml3D1 LYS 353 HD3 0.04 -0.06 0.05 -0.04 1.68 1.68 1ml3D1 LYS 353 HE2 0.17 -0.00 0.04 -0.04 2.99 3.15 1ml3D1 LYS 353 HE3 0.34 -0.07 0.02 -0.04 2.99 3.25 1ml3D1 ASP 354 H 0.11 0.62 -0.21 -0.55 8.40 8.37 1ml3D1 ASP 354 HA 0.05 -0.03 0.39 -0.75 4.63 4.29 1ml3D1 ASP 354 HB2 0.15 0.08 0.12 -0.04 2.71 3.02 1ml3D1 ASP 354 HB3 0.10 -0.03 -0.03 -0.04 2.70 2.70 1ml3D1 ARG 355 H 0.03 0.38 -0.31 -0.55 8.46 8.02 1ml3D1 ARG 355 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1ml3D1 ARG 355 HB2 0.01 0.13 0.21 -0.04 1.90 2.21 1ml3D1 ARG 355 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.67 1ml3D1 ARG 355 HG2 0.02 0.08 0.06 -0.04 1.67 1.79 1ml3D1 ARG 355 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1ml3D1 ARG 355 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1ml3D1 ARG 355 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 1ml3D1 SER 356 H 0.01 0.50 -0.12 -0.55 8.46 8.31 1ml3D1 SER 356 HA 0.00 0.00 0.38 -0.75 4.49 4.12 1ml3D1 SER 356 HB2 0.00 0.13 0.19 -0.04 3.95 4.24 1ml3D1 SER 356 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 1ml3D1 ALA 357 H -0.00 0.56 -0.16 -0.55 8.40 8.24 1ml3D1 ALA 357 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1ml3D1 ALA 357 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1ml3D1 ARG 358 H 0.00 0.38 -0.42 -0.55 8.46 7.87 1ml3D1 ARG 358 HA -0.00 0.08 0.68 -0.75 4.34 4.34 1ml3D1 ARG 358 HB2 0.01 0.10 0.11 -0.04 1.90 2.07 1ml3D1 ARG 358 HB3 0.01 -0.09 0.17 -0.04 1.80 1.84 1ml3D1 ARG 358 HG2 0.00 -0.07 -0.06 -0.04 1.67 1.51 1ml3D1 ARG 358 HG3 0.01 0.31 0.05 -0.04 1.67 2.00 1ml3D1 ARG 358 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1ml3D1 ARG 358 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 1ml3D1 LEU 359 H -0.00 0.40 -0.59 -0.55 8.37 7.63 1ml3D1 LEU 359 HA 0.00 0.07 0.34 -0.75 4.35 4.01 1ml3D1 LEU 359 HB2 -0.00 0.21 0.13 -0.04 1.64 1.94 1ml3D1 LEU 359 HB3 -0.00 -0.11 0.08 -0.04 1.64 1.56 1ml3D1 LEU 359 HG 0.00 0.25 0.04 -0.04 1.64 1.89 1ml3D1 LEU 359 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1ml3D1 LEU 359 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80