============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 2 0.900 42.412 14.325 29.926 -99.200 -91.000 TRP 3 1.040 34.670 15.762 27.808 -99.200 -91.000 TRP6 3 1.020 33.901 15.688 25.573 -99.200 -91.000 HIS 30 0.900 30.152 10.085 36.503 -99.200 -91.000 PHE 31 1.000 34.785 13.698 32.583 -99.200 -91.000 PHE 33 1.000 30.594 18.938 29.260 -99.200 -91.000 TYR 36 0.840 23.847 11.581 25.744 -99.200 -91.000 TYR 38 0.840 24.872 9.496 17.245 -99.200 -91.000 HIS 40 0.900 23.574 8.779 10.735 -99.200 -91.000 HIS 43 0.900 21.723 14.785 1.595 -99.200 -91.000 HIS 45 0.900 14.331 12.349 5.597 -99.200 -91.000 TYR 52 0.840 21.146 18.492 24.254 -99.200 -91.000 HIS 53 0.900 12.564 18.748 29.962 -99.200 -91.000 TRP 56 1.040 16.391 21.977 23.196 -99.200 -91.000 TRP6 56 1.020 15.635 24.034 22.288 -99.200 -91.000 TYR 60 0.840 17.275 20.830 17.523 -99.200 -91.000 PHE 61 1.000 14.605 16.074 16.035 -99.200 -91.000 PHE 65 1.000 13.695 25.761 17.259 -99.200 -91.000 HIS 80 0.900 39.145 21.114 13.885 -99.200 -91.000 PHE 82 1.000 31.029 23.278 16.232 -99.200 -91.000 TRP 84 1.040 27.895 24.439 20.794 -99.200 -91.000 TRP6 84 1.020 26.091 24.782 22.277 -99.200 -91.000 HIS 88 0.900 32.526 35.032 21.681 -99.200 -91.000 PHE 100 1.000 18.443 26.881 18.259 -99.200 -91.000 TYR 101 0.840 22.935 29.760 20.258 -99.200 -91.000 HIS 103 0.900 12.140 29.911 22.473 -99.200 -91.000 PHE 107 1.000 13.645 23.454 27.386 -99.200 -91.000 PHE 123 1.000 23.174 9.693 4.127 -99.200 -91.000 PHE 125 1.000 28.650 12.461 22.538 -99.200 -91.000 HIS 152 0.900 28.092 6.812 13.067 -99.200 -91.000 PHE 157 1.000 27.821 -3.401 12.682 -99.200 -91.000 TRP 169 1.040 3.871 12.755 8.176 -99.200 -91.000 TRP6 169 1.020 2.518 13.163 6.276 -99.200 -91.000 TYR 177 0.840 -1.826 3.413 -3.759 -99.200 -91.000 TRP 180 1.040 0.173 -3.903 -3.036 -99.200 -91.000 TRP6 180 1.020 0.252 -6.268 -3.067 -99.200 -91.000 TYR 197 0.840 1.110 4.658 -14.429 -99.200 -91.000 PHE 210 1.000 9.205 9.828 3.756 -99.200 -91.000 HIS 217 0.900 16.972 8.130 -0.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3lB1 GLN 2 HA -0.00 -0.12 0.20 -0.75 4.36 3.69 1l3lB1 GLN 2 HB2 -0.06 0.01 0.05 -0.04 2.15 2.11 1l3lB1 GLN 2 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1l3lB1 GLN 2 HG2 -0.53 -0.03 -0.15 -0.04 2.40 1.66 1l3lB1 GLN 2 HG3 -0.50 -0.04 -0.01 -0.04 2.39 1.80 1l3lB1 GLN 2 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 1l3lB1 GLN 2 HE22 0.13 -0.02 -0.03 -0.04 7.69 7.73 1l3lB1 HIS 3 H 0.14 0.10 0.05 -0.55 8.41 8.15 1l3lB1 HIS 3 HA -0.10 -0.04 0.45 -0.75 4.63 4.17 1l3lB1 HIS 3 HB2 -0.03 0.28 0.29 -0.04 3.26 3.76 1l3lB1 HIS 3 HB3 -0.19 -0.14 0.10 -0.04 3.20 2.93 1l3lB1 HIS 3 HD2 -0.05 -0.01 0.04 -0.04 6.97 6.91 1l3lB1 HIS 3 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 1l3lB1 TRP 4 H -0.42 0.19 0.13 -0.55 7.97 7.32 1l3lB1 TRP 4 HA -0.70 0.15 0.40 -0.75 4.62 3.72 1l3lB1 TRP 4 HB2 -0.43 0.04 -0.01 -0.04 3.23 2.79 1l3lB1 TRP 4 HB3 -1.67 0.13 0.06 -0.04 3.23 1.70 1l3lB1 TRP 4 HD1 -0.15 0.01 0.09 -0.04 7.22 7.14 1l3lB1 TRP 4 HE1 0.20 0.01 0.01 -0.04 10.20 10.39 1l3lB1 TRP 4 HE3 -0.21 -0.03 -0.29 -0.04 7.59 7.02 1l3lB1 TRP 4 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 1l3lB1 TRP 4 HZ3 -0.14 0.05 -0.10 -0.04 7.13 6.89 1l3lB1 TRP 4 HH2 -0.02 0.07 -0.09 -0.04 7.19 7.10 1l3lB1 LEU 5 H -0.75 0.05 -0.27 -0.55 8.37 6.85 1l3lB1 LEU 5 HA -0.30 0.12 0.40 -0.75 4.35 3.82 1l3lB1 LEU 5 HB2 -0.44 -0.04 0.02 -0.04 1.64 1.14 1l3lB1 LEU 5 HB3 -0.30 0.05 -0.09 -0.04 1.64 1.25 1l3lB1 LEU 5 HG -1.39 -0.03 -0.01 -0.04 1.64 0.17 1l3lB1 LEU 5 HD13 -0.39 -0.00 -0.10 -0.04 0.93 0.39 1l3lB1 LEU 5 HD23 -0.40 0.03 -0.01 -0.04 0.89 0.47 1l3lB1 ASP 6 H -0.10 0.26 -0.26 -0.55 8.40 7.75 1l3lB1 ASP 6 HA -0.05 0.03 0.43 -0.75 4.63 4.28 1l3lB1 ASP 6 HB2 0.06 0.35 0.17 -0.04 2.71 3.24 1l3lB1 ASP 6 HB3 0.03 -0.01 0.03 -0.04 2.70 2.70 1l3lB1 LYS 7 H 0.02 0.25 -0.25 -0.55 8.42 7.89 1l3lB1 LYS 7 HA 0.07 0.06 0.42 -0.75 4.32 4.11 1l3lB1 LYS 7 HB2 0.11 0.07 0.12 -0.04 1.87 2.13 1l3lB1 LYS 7 HB3 0.15 -0.01 -0.01 -0.04 1.79 1.88 1l3lB1 LYS 7 HG2 0.24 0.14 -0.06 -0.04 1.46 1.74 1l3lB1 LYS 7 HG3 0.52 0.00 -0.07 -0.04 1.46 1.86 1l3lB1 LYS 7 HD2 0.18 -0.03 -0.02 -0.04 1.69 1.78 1l3lB1 LYS 7 HD3 0.13 -0.03 -0.07 -0.04 1.68 1.67 1l3lB1 LYS 7 HE2 0.26 -0.00 -0.07 -0.04 2.99 3.14 1l3lB1 LYS 7 HE3 0.13 -0.04 -0.05 -0.04 2.99 2.99 1l3lB1 LEU 8 H -0.01 0.53 -0.17 -0.55 8.37 8.18 1l3lB1 LEU 8 HA -0.05 0.03 0.38 -0.75 4.35 3.96 1l3lB1 LEU 8 HB2 -0.09 0.08 0.13 -0.04 1.64 1.72 1l3lB1 LEU 8 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.35 1l3lB1 LEU 8 HG 0.07 0.12 0.00 -0.04 1.64 1.78 1l3lB1 LEU 8 HD13 -0.24 -0.02 -0.09 -0.04 0.93 0.55 1l3lB1 LEU 8 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.63 1l3lB1 THR 9 H -0.06 0.47 -0.19 -0.55 8.28 7.95 1l3lB1 THR 9 HA -0.05 0.04 0.37 -0.75 4.39 3.99 1l3lB1 THR 9 HB -0.04 0.11 0.13 -0.04 4.32 4.48 1l3lB1 THR 9 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1l3lB1 ASP 10 H -0.01 0.47 -0.24 -0.55 8.40 8.07 1l3lB1 ASP 10 HA -0.00 0.01 0.42 -0.75 4.63 4.30 1l3lB1 ASP 10 HB2 0.03 0.13 0.14 -0.04 2.71 2.96 1l3lB1 ASP 10 HB3 0.02 -0.06 0.00 -0.04 2.70 2.61 1l3lB1 LEU 11 H -0.01 0.53 -0.17 -0.55 8.37 8.17 1l3lB1 LEU 11 HA -0.00 -0.01 0.45 -0.75 4.35 4.03 1l3lB1 LEU 11 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 1l3lB1 LEU 11 HB3 -0.03 0.09 0.12 -0.04 1.64 1.78 1l3lB1 LEU 11 HG -0.03 0.04 -0.22 -0.04 1.64 1.39 1l3lB1 LEU 11 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1l3lB1 LEU 11 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1l3lB1 ALA 12 H -0.03 0.57 -0.21 -0.55 8.40 8.18 1l3lB1 ALA 12 HA -0.03 0.01 0.31 -0.75 4.34 3.87 1l3lB1 ALA 12 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 1l3lB1 ALA 13 H -0.01 0.27 -0.77 -0.55 8.40 7.33 1l3lB1 ALA 13 HA -0.01 0.10 0.63 -0.75 4.34 4.30 1l3lB1 ALA 13 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1l3lB1 ILE 14 H -0.01 0.32 -0.11 -0.55 8.25 7.91 1l3lB1 ILE 14 HA 0.00 -0.01 0.51 -0.75 4.18 3.92 1l3lB1 GLU 15 H 0.00 0.14 0.22 -0.55 8.60 8.42 1l3lB1 GLU 15 HA 0.00 0.18 0.76 -0.75 4.29 4.48 1l3lB1 GLU 15 HB2 0.01 -0.02 0.19 -0.04 2.09 2.22 1l3lB1 GLU 15 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 1l3lB1 GLU 15 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1l3lB1 GLU 15 HG3 0.01 0.11 -0.08 -0.04 2.34 2.34 1l3lB1 GLY 16 H -0.00 0.42 0.17 -0.55 8.43 8.47 1l3lB1 GLY 16 HA2 -0.00 0.06 0.41 -0.51 4.01 3.98 1l3lB1 GLY 16 HA3 -0.00 0.00 0.30 -0.51 4.01 3.81 1l3lB1 ASP 17 H -0.00 0.09 0.15 -0.55 8.40 8.09 1l3lB1 ASP 17 HA -0.01 0.27 0.69 -0.75 4.63 4.82 1l3lB1 ASP 17 HB2 -0.01 0.01 0.18 -0.04 2.71 2.85 1l3lB1 ASP 17 HB3 -0.00 0.08 0.14 -0.04 2.70 2.88 1l3lB1 GLU 18 H -0.01 0.26 0.23 -0.55 8.60 8.53 1l3lB1 GLU 18 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1l3lB1 GLU 18 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1l3lB1 GLU 18 HB3 -0.01 0.18 0.19 -0.04 1.99 2.31 1l3lB1 GLU 18 HG2 -0.01 -0.06 0.17 -0.04 2.34 2.40 1l3lB1 GLU 18 HG3 0.00 -0.00 -0.09 -0.04 2.34 2.20 1l3lB1 CYS 19 H 0.00 0.09 -0.25 -0.55 8.50 7.80 1l3lB1 CYS 19 HA 0.01 0.10 0.41 -0.75 4.58 4.35 1l3lB1 CYS 19 HB2 0.01 0.05 0.09 -0.04 2.97 3.08 1l3lB1 CYS 19 HB3 0.01 -0.04 0.06 -0.04 2.97 2.95 1l3lB1 ILE 20 H 0.00 0.33 -0.25 -0.55 8.25 7.78 1l3lB1 ILE 20 HA 0.01 0.06 0.48 -0.75 4.18 3.98 1l3lB1 ILE 20 HB 0.00 0.16 0.03 -0.04 1.89 2.04 1l3lB1 ILE 20 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1l3lB1 ILE 20 HG13 0.00 -0.10 0.02 -0.04 1.21 1.09 1l3lB1 ILE 20 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1l3lB1 ILE 20 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 1l3lB1 LEU 21 H -0.00 0.23 -0.19 -0.55 8.37 7.85 1l3lB1 LEU 21 HA -0.02 0.09 0.40 -0.75 4.35 4.07 1l3lB1 LEU 21 HB2 -0.02 0.09 0.02 -0.04 1.64 1.70 1l3lB1 LEU 21 HB3 -0.01 0.04 0.17 -0.04 1.64 1.80 1l3lB1 LEU 21 HG -0.03 -0.06 -0.29 -0.04 1.64 1.21 1l3lB1 LEU 21 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1l3lB1 LEU 21 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1l3lB1 LYS 22 H 0.01 0.70 -0.03 -0.55 8.42 8.55 1l3lB1 LYS 22 HA 0.05 0.01 0.35 -0.75 4.32 3.98 1l3lB1 LYS 22 HB2 0.05 0.08 0.09 -0.04 1.87 2.04 1l3lB1 LYS 22 HB3 0.11 -0.03 0.01 -0.04 1.79 1.84 1l3lB1 LYS 22 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.47 1l3lB1 LYS 22 HG3 0.03 0.13 0.08 -0.04 1.46 1.66 1l3lB1 LYS 22 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 1l3lB1 LYS 22 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 1l3lB1 LYS 22 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1l3lB1 LYS 22 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 1l3lB1 THR 23 H 0.02 0.36 -0.40 -0.55 8.28 7.72 1l3lB1 THR 23 HA 0.04 0.02 0.45 -0.75 4.39 4.15 1l3lB1 THR 23 HB 0.01 0.11 0.17 -0.04 4.32 4.57 1l3lB1 THR 23 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 1l3lB1 GLY 24 H -0.01 0.57 -0.17 -0.55 8.43 8.27 1l3lB1 GLY 24 HA2 -0.02 -0.01 0.43 -0.51 4.01 3.90 1l3lB1 GLY 24 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 1l3lB1 LEU 25 H -0.10 0.57 -0.16 -0.55 8.37 8.13 1l3lB1 LEU 25 HA -0.18 0.01 0.36 -0.75 4.35 3.78 1l3lB1 LEU 25 HB2 -0.53 0.10 0.07 -0.04 1.64 1.24 1l3lB1 LEU 25 HB3 -1.21 -0.06 -0.05 -0.04 1.64 0.27 1l3lB1 LEU 25 HG -0.13 0.21 -0.02 -0.04 1.64 1.66 1l3lB1 LEU 25 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1l3lB1 LEU 25 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1l3lB1 ALA 26 H -0.03 0.55 -0.18 -0.55 8.40 8.19 1l3lB1 ALA 26 HA 0.22 -0.02 0.41 -0.75 4.34 4.19 1l3lB1 ALA 26 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 1l3lB1 ASP 27 H -0.04 0.58 -0.21 -0.55 8.40 8.18 1l3lB1 ASP 27 HA -0.17 -0.01 0.39 -0.75 4.63 4.09 1l3lB1 ASP 27 HB2 -0.12 0.14 0.16 -0.04 2.71 2.85 1l3lB1 ASP 27 HB3 -0.40 -0.08 0.01 -0.04 2.70 2.20 1l3lB1 ILE 28 H -0.06 0.51 -0.22 -0.55 8.25 7.93 1l3lB1 ILE 28 HA 0.16 0.01 0.41 -0.75 4.18 4.00 1l3lB1 ILE 28 HB 0.03 0.11 0.08 -0.04 1.89 2.06 1l3lB1 ILE 28 HG12 0.16 -0.07 -0.03 -0.04 1.49 1.51 1l3lB1 ILE 28 HG13 0.02 0.34 0.07 -0.04 1.21 1.59 1l3lB1 ILE 28 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.92 1l3lB1 ILE 28 HD13 0.04 -0.03 -0.21 -0.04 0.88 0.64 1l3lB1 ALA 29 H 0.05 0.52 -0.19 -0.55 8.40 8.23 1l3lB1 ALA 29 HA 0.15 -0.02 0.28 -0.75 4.34 4.00 1l3lB1 ALA 29 HB3 0.17 0.04 -0.07 -0.04 1.41 1.51 1l3lB1 ASP 30 H 0.08 0.51 -0.21 -0.55 8.40 8.23 1l3lB1 ASP 30 HA 0.12 0.19 0.43 -0.75 4.63 4.60 1l3lB1 ASP 30 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 1l3lB1 ASP 30 HB3 0.02 0.04 0.16 -0.04 2.70 2.88 1l3lB1 HIS 31 H 0.06 0.72 0.00 -0.55 8.41 8.64 1l3lB1 HIS 31 HA -0.03 -0.04 0.35 -0.75 4.63 4.16 1l3lB1 HIS 31 HB2 0.19 0.08 0.16 -0.04 3.26 3.65 1l3lB1 HIS 31 HB3 -0.17 -0.08 0.02 -0.04 3.20 2.92 1l3lB1 HIS 31 HD2 0.02 -0.07 0.02 -0.04 6.97 6.90 1l3lB1 HIS 31 HE1 0.04 -0.05 -0.04 -0.04 7.75 7.66 1l3lB1 PHE 32 H 0.43 0.46 -0.47 -0.55 8.34 8.21 1l3lB1 PHE 32 HA 0.06 0.14 0.88 -0.75 4.62 4.95 1l3lB1 PHE 32 HB2 0.23 0.14 0.09 -0.04 3.15 3.57 1l3lB1 PHE 32 HB3 0.15 -0.11 0.20 -0.04 3.06 3.26 1l3lB1 PHE 32 HD2 0.26 0.19 0.04 -0.04 7.28 7.72 1l3lB1 PHE 32 HE2 0.17 -0.12 -0.09 -0.04 7.38 7.31 1l3lB1 PHE 32 HZ 0.14 0.17 -0.39 -0.04 7.32 7.20 1l3lB1 GLY 33 H 0.04 0.68 -0.25 -0.55 8.43 8.36 1l3lB1 GLY 33 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1l3lB1 GLY 33 HA3 -0.18 -0.05 0.48 -0.51 4.01 3.75 1l3lB1 PHE 34 H 0.12 0.63 0.03 -0.55 8.34 8.56 1l3lB1 PHE 34 HA -0.03 0.02 0.96 -0.75 4.62 4.82 1l3lB1 PHE 34 HB2 -0.03 -0.03 0.07 -0.04 3.15 3.13 1l3lB1 PHE 34 HB3 -0.03 0.29 0.23 -0.04 3.06 3.51 1l3lB1 PHE 34 HD2 -0.14 0.05 -0.17 -0.04 7.28 6.98 1l3lB1 PHE 34 HE2 -0.44 -0.13 -0.04 -0.04 7.38 6.72 1l3lB1 PHE 34 HZ -0.11 -0.12 -0.02 -0.04 7.32 7.02 1l3lB1 THR 35 H 0.16 0.50 0.48 -0.55 8.28 8.87 1l3lB1 THR 35 HA 0.07 0.02 0.52 -0.75 4.39 4.25 1l3lB1 THR 35 HB 0.03 0.07 -0.06 -0.04 4.32 4.31 1l3lB1 THR 35 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1l3lB1 GLY 36 H 0.19 0.42 0.02 -0.55 8.43 8.51 1l3lB1 GLY 36 HA2 0.21 0.02 0.23 -0.51 4.01 3.95 1l3lB1 GLY 36 HA3 0.21 0.05 0.42 -0.51 4.01 4.17 1l3lB1 TYR 37 H 0.01 0.06 0.19 -0.55 8.29 8.00 1l3lB1 TYR 37 HA -0.10 0.48 1.24 -0.75 4.56 5.43 1l3lB1 TYR 37 HB2 -0.43 0.05 0.09 -0.04 3.06 2.73 1l3lB1 TYR 37 HB3 -0.05 0.00 -0.10 -0.04 2.98 2.78 1l3lB1 TYR 37 HD2 -0.24 0.02 -0.16 -0.04 7.15 6.74 1l3lB1 TYR 37 HE2 0.00 0.08 -0.13 -0.04 6.85 6.76 1l3lB1 ALA 38 H -0.45 0.52 0.23 -0.55 8.40 8.15 1l3lB1 ALA 38 HA -0.68 0.09 0.83 -0.75 4.34 3.82 1l3lB1 ALA 38 HB3 -1.00 0.00 -0.14 -0.04 1.41 0.23 1l3lB1 TYR 39 H -0.09 0.66 0.30 -0.55 8.29 8.61 1l3lB1 TYR 39 HA -0.08 0.18 0.97 -0.75 4.56 4.87 1l3lB1 TYR 39 HB2 0.14 -0.01 0.06 -0.04 3.06 3.21 1l3lB1 TYR 39 HB3 0.08 0.09 0.26 -0.04 2.98 3.37 1l3lB1 TYR 39 HD2 0.20 -0.05 -0.07 -0.04 7.15 7.20 1l3lB1 TYR 39 HE2 0.22 0.02 -0.12 -0.04 6.85 6.93 1l3lB1 LEU 40 H -0.36 0.29 0.19 -0.55 8.37 7.94 1l3lB1 LEU 40 HA -0.21 0.30 1.11 -0.75 4.35 4.80 1l3lB1 LEU 40 HB2 -0.13 0.02 0.01 -0.04 1.64 1.50 1l3lB1 LEU 40 HB3 -0.09 0.02 -0.17 -0.04 1.64 1.36 1l3lB1 LEU 40 HG -0.17 -0.05 -0.36 -0.04 1.64 1.02 1l3lB1 LEU 40 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.62 1l3lB1 LEU 40 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.60 1l3lB1 HIS 41 H -0.06 0.70 0.30 -0.55 8.41 8.81 1l3lB1 HIS 41 HA -0.12 0.19 1.00 -0.75 4.63 4.94 1l3lB1 HIS 41 HB2 0.13 -0.00 0.01 -0.04 3.26 3.36 1l3lB1 HIS 41 HB3 0.04 -0.04 0.19 -0.04 3.20 3.35 1l3lB1 HIS 41 HD2 0.04 -0.01 -0.10 -0.04 6.97 6.86 1l3lB1 HIS 41 HE1 0.22 -0.04 -0.07 -0.04 7.75 7.81 1l3lB1 ILE 42 H -0.22 0.30 0.14 -0.55 8.25 7.91 1l3lB1 ILE 42 HA -0.19 0.25 1.00 -0.75 4.18 4.48 1l3lB1 ILE 42 HB -0.05 0.08 0.05 -0.04 1.89 1.93 1l3lB1 ILE 42 HG12 -0.04 -0.02 -0.33 -0.04 1.49 1.07 1l3lB1 ILE 42 HG13 -0.07 -0.01 -0.36 -0.04 1.21 0.73 1l3lB1 ILE 42 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.62 1l3lB1 ILE 42 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1l3lB1 GLN 43 H -0.23 0.74 0.09 -0.55 8.47 8.52 1l3lB1 GLN 43 HA -0.74 0.12 0.77 -0.75 4.36 3.76 1l3lB1 GLN 43 HB2 -0.41 0.07 0.18 -0.04 2.15 1.94 1l3lB1 GLN 43 HB3 -1.18 -0.00 0.09 -0.04 2.02 0.89 1l3lB1 GLN 43 HG2 -1.92 0.04 -0.09 -0.04 2.40 0.39 1l3lB1 GLN 43 HG3 -0.77 -0.05 -0.44 -0.04 2.39 1.08 1l3lB1 GLN 43 HE21 -0.07 -0.03 -0.05 -0.04 6.97 6.79 1l3lB1 GLN 43 HE22 -0.43 0.01 -0.01 -0.04 7.69 7.21 1l3lB1 HIS 44 H 0.26 0.18 -0.06 -0.55 8.41 8.24 1l3lB1 HIS 44 HA -0.02 0.00 0.33 -0.75 4.63 4.19 1l3lB1 HIS 44 HB2 0.04 0.14 0.04 -0.04 3.26 3.44 1l3lB1 HIS 44 HB3 -0.00 0.02 0.13 -0.04 3.20 3.30 1l3lB1 HIS 44 HD2 0.17 -0.02 0.07 -0.04 6.97 7.14 1l3lB1 HIS 44 HE1 0.11 -0.04 0.01 -0.04 7.75 7.78 1l3lB1 ARG 45 H -0.02 0.06 -0.12 -0.55 8.46 7.83 1l3lB1 ARG 45 HA -0.07 -0.07 0.25 -0.75 4.34 3.69 1l3lB1 ARG 45 HB2 -0.24 0.40 0.18 -0.04 1.90 2.19 1l3lB1 ARG 45 HB3 -0.17 -0.05 0.07 -0.04 1.80 1.61 1l3lB1 ARG 45 HG2 -0.08 -0.07 -0.12 -0.04 1.67 1.36 1l3lB1 ARG 45 HG3 -0.08 0.02 -0.37 -0.04 1.67 1.20 1l3lB1 ARG 45 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1l3lB1 ARG 45 HD3 -0.11 0.08 -0.05 -0.04 3.22 3.10 1l3lB1 HIS 46 H -0.11 0.60 -0.83 -0.55 8.41 7.53 1l3lB1 HIS 46 HA -0.12 0.07 0.71 -0.75 4.63 4.54 1l3lB1 HIS 46 HB2 -0.17 0.18 0.21 -0.04 3.26 3.45 1l3lB1 HIS 46 HB3 -0.14 -0.06 -0.00 -0.04 3.20 2.96 1l3lB1 HIS 46 HD2 -0.08 0.00 0.08 -0.04 6.97 6.93 1l3lB1 HIS 46 HE1 -0.55 -0.04 0.04 -0.04 7.75 7.15 1l3lB1 ILE 47 H -0.01 0.16 0.17 -0.55 8.25 8.02 1l3lB1 ILE 47 HA -0.05 0.40 1.12 -0.75 4.18 4.90 1l3lB1 ILE 47 HB 0.24 -0.07 -0.05 -0.04 1.89 1.97 1l3lB1 ILE 47 HG12 -0.02 0.01 -0.36 -0.04 1.49 1.09 1l3lB1 ILE 47 HG13 0.02 0.01 -0.82 -0.04 1.21 0.38 1l3lB1 ILE 47 HG23 0.10 -0.00 -0.31 -0.04 0.93 0.68 1l3lB1 ILE 47 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 1l3lB1 THR 48 H 0.01 0.53 0.34 -0.55 8.28 8.61 1l3lB1 THR 48 HA -0.10 0.19 1.14 -0.75 4.39 4.86 1l3lB1 THR 48 HB 0.04 0.04 0.08 -0.04 4.32 4.44 1l3lB1 THR 48 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1l3lB1 ALA 49 H -0.02 0.84 0.45 -0.55 8.40 9.11 1l3lB1 ALA 49 HA 0.05 0.36 1.21 -0.75 4.34 5.20 1l3lB1 ALA 49 HB3 0.07 -0.03 -0.10 -0.04 1.41 1.30 1l3lB1 VAL 50 H 0.12 0.68 0.26 -0.55 8.24 8.76 1l3lB1 VAL 50 HA 0.06 0.07 0.83 -0.75 4.13 4.33 1l3lB1 VAL 50 HB 0.27 -0.04 0.17 -0.04 2.12 2.48 1l3lB1 VAL 50 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 1l3lB1 VAL 50 HG23 0.14 0.03 -0.23 -0.04 0.95 0.85 1l3lB1 THR 51 H -0.10 0.32 0.17 -0.55 8.28 8.13 1l3lB1 THR 51 HA -1.00 0.16 0.74 -0.75 4.39 3.54 1l3lB1 THR 51 HB -0.50 -0.04 -0.11 -0.04 4.32 3.63 1l3lB1 THR 51 HG23 -0.20 0.01 -0.19 -0.04 1.22 0.80 1l3lB1 ASN 52 H -0.77 0.39 0.24 -0.55 8.53 7.84 1l3lB1 ASN 52 HA -0.06 0.22 0.91 -0.75 4.76 5.09 1l3lB1 ASN 52 HB2 0.06 0.02 0.20 -0.04 2.88 3.12 1l3lB1 ASN 52 HB3 0.10 -0.01 0.02 -0.04 2.79 2.86 1l3lB1 ASN 52 HD21 0.21 0.06 0.08 -0.04 7.03 7.33 1l3lB1 ASN 52 HD22 0.16 -0.01 0.09 -0.04 7.74 7.94 1l3lB1 TYR 53 H -0.07 0.01 -0.15 -0.55 8.29 7.52 1l3lB1 TYR 53 HA 0.04 0.13 0.40 -0.75 4.56 4.38 1l3lB1 TYR 53 HB2 -0.00 -0.04 -0.08 -0.04 3.06 2.90 1l3lB1 TYR 53 HB3 0.21 -0.02 -0.09 -0.04 2.98 3.04 1l3lB1 TYR 53 HD2 0.08 -0.05 -0.19 -0.04 7.15 6.94 1l3lB1 TYR 53 HE2 0.03 0.04 -0.40 -0.04 6.85 6.48 1l3lB1 HIS 54 H 0.25 0.17 0.13 -0.55 8.41 8.42 1l3lB1 HIS 54 HA 0.12 0.13 0.33 -0.75 4.63 4.45 1l3lB1 HIS 54 HB2 0.23 0.20 0.20 -0.04 3.26 3.86 1l3lB1 HIS 54 HB3 0.09 -0.15 0.12 -0.04 3.20 3.21 1l3lB1 HIS 54 HD2 0.16 0.12 0.08 -0.04 6.97 7.27 1l3lB1 HIS 54 HE1 0.15 0.05 0.04 -0.04 7.75 7.95 1l3lB1 ARG 55 H -0.46 0.19 0.18 -0.55 8.46 7.82 1l3lB1 ARG 55 HA 0.01 0.16 0.39 -0.75 4.34 4.14 1l3lB1 GLN 56 H 0.80 0.09 -0.20 -0.55 8.47 8.62 1l3lB1 GLN 56 HA 0.14 0.11 0.44 -0.75 4.36 4.30 1l3lB1 GLN 56 HB2 0.34 0.02 0.07 -0.04 2.15 2.55 1l3lB1 GLN 56 HB3 0.36 0.01 0.02 -0.04 2.02 2.37 1l3lB1 GLN 56 HG2 0.26 0.04 -0.03 -0.04 2.40 2.63 1l3lB1 GLN 56 HG3 0.30 0.01 -0.18 -0.04 2.39 2.48 1l3lB1 GLN 56 HE21 0.06 0.04 0.03 -0.04 6.97 7.06 1l3lB1 GLN 56 HE22 0.08 -0.11 0.17 -0.04 7.69 7.78 1l3lB1 TRP 57 H -0.03 0.14 -0.27 -0.55 7.97 7.27 1l3lB1 TRP 57 HA -0.47 0.05 0.38 -0.75 4.62 3.83 1l3lB1 TRP 57 HB2 -1.84 0.01 0.03 -0.04 3.23 1.39 1l3lB1 TRP 57 HB3 -0.37 0.13 0.00 -0.04 3.23 2.95 1l3lB1 TRP 57 HD1 0.02 0.00 -0.18 -0.04 7.22 7.02 1l3lB1 TRP 57 HE1 0.09 0.00 -0.14 -0.04 10.20 10.11 1l3lB1 TRP 57 HE3 -0.15 -0.00 -0.08 -0.04 7.59 7.32 1l3lB1 TRP 57 HZ2 -0.13 -0.01 -0.09 -0.04 7.44 7.16 1l3lB1 TRP 57 HZ3 0.28 0.00 -0.13 -0.04 7.13 7.25 1l3lB1 TRP 57 HH2 -0.41 0.08 -0.04 -0.04 7.19 6.78 1l3lB1 GLN 58 H 0.04 0.55 -0.27 -0.55 8.47 8.24 1l3lB1 GLN 58 HA -0.20 -0.02 0.25 -0.75 4.36 3.64 1l3lB1 GLN 58 HB2 0.02 0.14 0.07 -0.04 2.15 2.35 1l3lB1 GLN 58 HB3 0.05 -0.01 -0.11 -0.04 2.02 1.91 1l3lB1 GLN 58 HG2 -0.01 -0.12 -0.17 -0.04 2.40 2.06 1l3lB1 GLN 58 HG3 0.07 0.23 -0.32 -0.04 2.39 2.33 1l3lB1 GLN 58 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 1l3lB1 GLN 58 HE22 0.02 0.41 -0.27 -0.04 7.69 7.80 1l3lB1 SER 59 H -0.00 0.49 -0.23 -0.55 8.46 8.17 1l3lB1 SER 59 HA 0.03 0.05 0.43 -0.75 4.49 4.24 1l3lB1 SER 59 HB2 0.02 0.08 0.19 -0.04 3.95 4.19 1l3lB1 SER 59 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 1l3lB1 THR 60 H -0.11 0.58 -0.12 -0.55 8.28 8.09 1l3lB1 THR 60 HA -0.19 0.02 0.38 -0.75 4.39 3.84 1l3lB1 THR 60 HB -0.17 0.05 0.14 -0.04 4.32 4.29 1l3lB1 THR 60 HG23 -0.15 -0.02 -0.16 -0.04 1.22 0.85 1l3lB1 TYR 61 H -0.54 0.88 -0.12 -0.55 8.29 7.95 1l3lB1 TYR 61 HA -0.68 -0.07 0.29 -0.75 4.56 3.35 1l3lB1 TYR 61 HB2 -1.23 0.16 0.03 -0.04 3.06 1.98 1l3lB1 TYR 61 HB3 -0.81 0.11 0.03 -0.04 2.98 2.27 1l3lB1 TYR 61 HD2 -0.97 0.05 -0.24 -0.04 7.15 5.96 1l3lB1 TYR 61 HE2 -0.01 0.00 -0.17 -0.04 6.85 6.63 1l3lB1 PHE 62 H -0.13 0.50 -0.28 -0.55 8.34 7.87 1l3lB1 PHE 62 HA -0.12 -0.00 0.70 -0.75 4.62 4.44 1l3lB1 PHE 62 HB2 -0.08 0.14 0.11 -0.04 3.15 3.28 1l3lB1 PHE 62 HB3 -0.07 -0.00 0.02 -0.04 3.06 2.96 1l3lB1 PHE 62 HD2 -0.05 0.07 -0.05 -0.04 7.28 7.21 1l3lB1 PHE 62 HE2 -0.05 -0.02 -0.21 -0.04 7.38 7.05 1l3lB1 PHE 62 HZ -0.08 0.00 -0.33 -0.04 7.32 6.87 1l3lB1 ASP 63 H -0.11 0.62 0.04 -0.55 8.40 8.40 1l3lB1 ASP 63 HA -0.06 0.04 0.48 -0.75 4.63 4.34 1l3lB1 ASP 63 HB2 -0.16 0.02 0.13 -0.04 2.71 2.66 1l3lB1 ASP 63 HB3 -0.10 -0.06 0.06 -0.04 2.70 2.56 1l3lB1 LYS 64 H -0.49 0.48 -0.32 -0.55 8.42 7.53 1l3lB1 LYS 64 HA -0.29 0.16 0.73 -0.75 4.32 4.17 1l3lB1 LYS 64 HB2 -1.84 0.02 -0.03 -0.04 1.87 -0.02 1l3lB1 LYS 64 HB3 -0.74 -0.06 0.06 -0.04 1.79 1.00 1l3lB1 LYS 64 HG2 -0.48 0.08 -0.02 -0.04 1.46 0.99 1l3lB1 LYS 64 HG3 -0.51 -0.07 -0.05 -0.04 1.46 0.79 1l3lB1 LYS 64 HD2 -0.16 -0.03 -0.02 -0.04 1.69 1.44 1l3lB1 LYS 64 HD3 -0.21 0.12 -0.23 -0.04 1.68 1.32 1l3lB1 LYS 64 HE2 -0.13 -0.01 -0.08 -0.04 2.99 2.73 1l3lB1 LYS 64 HE3 -0.10 -0.04 -0.05 -0.04 2.99 2.77 1l3lB1 LYS 65 H -0.29 0.27 -0.43 -0.55 8.42 7.42 1l3lB1 LYS 65 HA -0.15 0.02 0.40 -0.75 4.32 3.83 1l3lB1 LYS 65 HB2 -0.12 0.18 -0.15 -0.04 1.87 1.74 1l3lB1 LYS 65 HB3 -0.10 -0.10 0.22 -0.04 1.79 1.76 1l3lB1 LYS 65 HG2 -0.05 0.01 0.08 -0.04 1.46 1.46 1l3lB1 LYS 65 HG3 -0.09 0.10 -0.18 -0.04 1.46 1.25 1l3lB1 LYS 65 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.52 1l3lB1 LYS 65 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.55 1l3lB1 LYS 65 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.91 1l3lB1 LYS 65 HE3 -0.05 0.03 0.05 -0.04 2.99 2.98 1l3lB1 PHE 66 H -0.65 0.63 -0.03 -0.55 8.34 7.73 1l3lB1 PHE 66 HA -0.45 0.11 0.33 -0.75 4.62 3.85 1l3lB1 PHE 66 HB2 -1.55 0.07 0.08 -0.04 3.15 1.70 1l3lB1 PHE 66 HB3 -0.85 -0.11 0.02 -0.04 3.06 2.07 1l3lB1 PHE 66 HD2 -0.44 0.01 -0.10 -0.04 7.28 6.70 1l3lB1 PHE 66 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.22 1l3lB1 PHE 66 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 1l3lB1 GLU 67 H -0.35 0.17 -0.48 -0.55 8.60 7.39 1l3lB1 GLU 67 HA -0.07 -0.01 0.28 -0.75 4.29 3.73 1l3lB1 GLU 67 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 1l3lB1 GLU 67 HB3 0.07 -0.01 -0.03 -0.04 1.99 1.98 1l3lB1 GLU 67 HG2 0.03 0.07 -0.04 -0.04 2.34 2.36 1l3lB1 GLU 67 HG3 -0.08 -0.06 -0.06 -0.04 2.34 2.09 1l3lB1 ALA 68 H -0.15 0.49 -0.36 -0.55 8.40 7.83 1l3lB1 ALA 68 HA -0.10 0.10 0.47 -0.75 4.34 4.05 1l3lB1 ALA 68 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 1l3lB1 LEU 69 H -0.28 0.44 -0.35 -0.55 8.37 7.63 1l3lB1 LEU 69 HA -0.22 0.16 0.83 -0.75 4.35 4.37 1l3lB1 LEU 69 HB2 -0.15 0.03 -0.07 -0.04 1.64 1.41 1l3lB1 LEU 69 HB3 -0.50 -0.01 0.10 -0.04 1.64 1.18 1l3lB1 LEU 69 HG -0.52 -0.05 -0.23 -0.04 1.64 0.80 1l3lB1 LEU 69 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 1l3lB1 LEU 69 HD23 -0.21 0.02 -0.09 -0.04 0.89 0.57 1l3lB1 ASP 70 H -0.63 0.81 0.15 -0.55 8.40 8.18 1l3lB1 ASP 70 HA -1.13 0.04 0.35 -0.75 4.63 3.15 1l3lB1 ASP 70 HB2 -0.44 0.07 -0.01 -0.04 2.71 2.29 1l3lB1 ASP 70 HB3 -0.17 0.03 0.07 -0.04 2.70 2.58 1l3lB1 PRO 71 HA -0.08 0.14 0.43 -0.51 4.44 4.42 1l3lB1 PRO 71 HB2 0.14 -0.02 -0.04 -0.04 2.28 2.32 1l3lB1 PRO 71 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 1l3lB1 PRO 71 HG2 0.14 0.00 0.03 -0.04 2.03 2.16 1l3lB1 PRO 71 HG3 -0.06 0.12 0.08 -0.04 2.03 2.13 1l3lB1 PRO 71 HD2 -0.32 0.03 0.14 -0.04 3.68 3.50 1l3lB1 PRO 71 HD3 -0.48 0.19 0.18 -0.04 3.65 3.50 1l3lB1 VAL 72 H -0.14 0.08 -0.35 -0.55 8.24 7.29 1l3lB1 VAL 72 HA 0.17 0.13 0.36 -0.75 4.13 4.03 1l3lB1 VAL 72 HB -0.22 -0.03 -0.09 -0.04 2.12 1.74 1l3lB1 VAL 72 HG13 -0.05 0.03 -0.25 -0.04 0.97 0.66 1l3lB1 VAL 72 HG23 -1.06 -0.00 -0.13 -0.04 0.95 -0.28 1l3lB1 VAL 73 H -0.05 0.10 -0.28 -0.55 8.24 7.47 1l3lB1 VAL 73 HA 0.05 0.09 0.32 -0.75 4.13 3.83 1l3lB1 VAL 73 HB -0.05 0.23 0.05 -0.04 2.12 2.32 1l3lB1 VAL 73 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 1l3lB1 VAL 73 HG23 0.05 -0.04 -0.08 -0.04 0.95 0.84 1l3lB1 LYS 74 H -0.06 0.36 -0.29 -0.55 8.42 7.88 1l3lB1 LYS 74 HA -0.04 0.05 0.27 -0.75 4.32 3.85 1l3lB1 LYS 74 HB2 -0.08 0.12 -0.03 -0.04 1.87 1.84 1l3lB1 LYS 74 HB3 -0.06 0.04 0.06 -0.04 1.79 1.79 1l3lB1 LYS 74 HG2 -0.05 -0.01 -0.19 -0.04 1.46 1.17 1l3lB1 LYS 74 HG3 -0.05 0.00 -0.03 -0.04 1.46 1.34 1l3lB1 LYS 74 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1l3lB1 LYS 74 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 1l3lB1 LYS 74 HE2 -0.06 -0.07 -0.03 -0.04 2.99 2.79 1l3lB1 LYS 74 HE3 -0.07 0.03 -0.05 -0.04 2.99 2.86 1l3lB1 ARG 75 H -0.05 0.44 -0.32 -0.55 8.46 7.98 1l3lB1 ARG 75 HA -0.13 0.01 0.41 -0.75 4.34 3.87 1l3lB1 ARG 75 HB2 -0.19 0.02 0.10 -0.04 1.90 1.79 1l3lB1 ARG 75 HB3 -0.42 0.08 0.08 -0.04 1.80 1.50 1l3lB1 ARG 75 HG2 -0.92 0.09 -0.12 -0.04 1.67 0.67 1l3lB1 ARG 75 HG3 -0.32 -0.05 0.03 -0.04 1.67 1.28 1l3lB1 ARG 75 HD2 -0.22 -0.04 -0.02 -0.04 3.22 2.89 1l3lB1 ARG 75 HD3 -1.19 -0.02 -0.07 -0.04 3.22 1.90 1l3lB1 ALA 76 H 0.06 0.38 -0.30 -0.55 8.40 7.99 1l3lB1 ALA 76 HA 0.19 0.15 0.41 -0.75 4.34 4.33 1l3lB1 ALA 76 HB3 0.20 0.00 0.00 -0.04 1.41 1.57 1l3lB1 ARG 77 H 0.02 0.60 -0.16 -0.55 8.46 8.37 1l3lB1 ARG 77 HA 0.03 0.03 0.30 -0.75 4.34 3.94 1l3lB1 ARG 77 HB2 -0.01 0.11 0.04 -0.04 1.90 1.99 1l3lB1 ARG 77 HB3 -0.01 -0.07 -0.04 -0.04 1.80 1.64 1l3lB1 ARG 77 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.53 1l3lB1 ARG 77 HG3 0.01 0.16 -0.04 -0.04 1.67 1.75 1l3lB1 ARG 77 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.05 1l3lB1 ARG 77 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1l3lB1 SER 78 H -0.02 0.26 -0.51 -0.55 8.46 7.65 1l3lB1 SER 78 HA -0.01 0.02 0.50 -0.75 4.49 4.25 1l3lB1 SER 78 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 1l3lB1 SER 78 HB3 -0.06 0.11 0.13 -0.04 3.93 4.07 1l3lB1 ARG 79 H 0.00 0.56 -0.13 -0.55 8.46 8.34 1l3lB1 ARG 79 HA 0.03 0.02 0.65 -0.75 4.34 4.30 1l3lB1 ARG 79 HB2 -0.01 0.00 -0.24 -0.04 1.90 1.61 1l3lB1 ARG 79 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1l3lB1 ARG 79 HG2 0.10 0.00 -0.33 -0.04 1.67 1.40 1l3lB1 ARG 79 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.61 1l3lB1 ARG 79 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.06 1l3lB1 ARG 79 HD3 -0.03 0.03 -0.08 -0.04 3.22 3.10 1l3lB1 LYS 80 H 0.08 0.09 0.02 -0.55 8.42 8.05 1l3lB1 LYS 80 HA 0.14 0.23 0.64 -0.75 4.32 4.58 1l3lB1 LYS 80 HB2 0.08 -0.12 0.21 -0.04 1.87 2.00 1l3lB1 LYS 80 HB3 0.08 0.07 0.08 -0.04 1.79 1.98 1l3lB1 LYS 80 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 1l3lB1 LYS 80 HG3 0.06 -0.09 -0.10 -0.04 1.46 1.28 1l3lB1 LYS 80 HD2 0.08 -0.07 -0.56 -0.04 1.69 1.10 1l3lB1 LYS 80 HD3 0.09 0.17 -0.32 -0.04 1.68 1.59 1l3lB1 LYS 80 HE2 0.06 -0.08 -0.25 -0.04 2.99 2.67 1l3lB1 LYS 80 HE3 0.07 0.04 -0.28 -0.04 2.99 2.77 1l3lB1 HIS 81 H 0.26 0.54 0.07 -0.55 8.41 8.73 1l3lB1 HIS 81 HA 0.10 -0.01 0.68 -0.75 4.63 4.65 1l3lB1 HIS 81 HB2 0.07 0.00 -0.31 -0.04 3.26 2.98 1l3lB1 HIS 81 HB3 0.11 0.03 -0.08 -0.04 3.20 3.21 1l3lB1 HIS 81 HD2 0.05 0.02 0.04 -0.04 6.97 7.03 1l3lB1 HIS 81 HE1 0.06 -0.07 0.05 -0.04 7.75 7.75 1l3lB1 ILE 82 H -0.15 -0.01 0.19 -0.55 8.25 7.73 1l3lB1 ILE 82 HA 0.18 0.33 0.67 -0.75 4.18 4.60 1l3lB1 ILE 82 HB 0.00 -0.04 0.14 -0.04 1.89 1.96 1l3lB1 ILE 82 HG12 0.11 -0.02 -0.15 -0.04 1.49 1.40 1l3lB1 ILE 82 HG13 0.10 0.17 -0.07 -0.04 1.21 1.36 1l3lB1 ILE 82 HG23 -0.05 -0.03 0.01 -0.04 0.93 0.82 1l3lB1 ILE 82 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 1l3lB1 PHE 83 H 0.01 0.61 0.48 -0.55 8.34 8.89 1l3lB1 PHE 83 HA 0.18 0.04 0.62 -0.75 4.62 4.70 1l3lB1 PHE 83 HB2 0.18 -0.04 0.16 -0.04 3.15 3.41 1l3lB1 PHE 83 HB3 0.19 0.16 -0.07 -0.04 3.06 3.30 1l3lB1 PHE 83 HD2 0.26 0.23 -0.18 -0.04 7.28 7.55 1l3lB1 PHE 83 HE2 0.20 -0.04 -0.14 -0.04 7.38 7.36 1l3lB1 PHE 83 HZ 0.09 0.11 -0.04 -0.04 7.32 7.43 1l3lB1 THR 84 H 0.31 0.19 0.26 -0.55 8.28 8.49 1l3lB1 THR 84 HA -0.04 0.28 1.23 -0.75 4.39 5.11 1l3lB1 THR 84 HB -0.04 0.02 0.18 -0.04 4.32 4.44 1l3lB1 THR 84 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.22 1l3lB1 TRP 85 H -0.49 0.57 0.41 -0.55 7.97 7.91 1l3lB1 TRP 85 HA 0.22 0.22 0.91 -0.75 4.62 5.21 1l3lB1 TRP 85 HB2 0.31 -0.06 -0.01 -0.04 3.23 3.43 1l3lB1 TRP 85 HB3 0.45 0.10 -0.13 -0.04 3.23 3.61 1l3lB1 TRP 85 HD1 -0.17 0.08 -0.27 -0.04 7.22 6.82 1l3lB1 TRP 85 HE1 -0.02 0.06 -0.36 -0.04 10.20 9.84 1l3lB1 TRP 85 HE3 0.27 -0.01 -0.39 -0.04 7.59 7.41 1l3lB1 TRP 85 HZ2 0.11 0.08 -0.22 -0.04 7.44 7.36 1l3lB1 TRP 85 HZ3 0.21 0.09 -0.58 -0.04 7.13 6.81 1l3lB1 TRP 85 HH2 0.07 0.05 -0.34 -0.04 7.19 6.92 1l3lB1 SER 86 H 0.40 0.24 0.10 -0.55 8.46 8.66 1l3lB1 SER 86 HA 0.10 0.27 0.84 -0.75 4.49 4.95 1l3lB1 SER 86 HB2 -0.01 0.07 0.07 -0.04 3.95 4.04 1l3lB1 SER 86 HB3 0.12 -0.04 0.06 -0.04 3.93 4.03 1l3lB1 GLY 87 H -0.07 0.66 0.29 -0.55 8.43 8.76 1l3lB1 GLY 87 HA2 -1.46 0.03 0.43 -0.51 4.01 2.49 1l3lB1 GLY 87 HA3 -0.75 0.12 0.38 -0.51 4.01 3.25 1l3lB1 GLU 88 H -0.10 0.23 -0.00 -0.55 8.60 8.18 1l3lB1 GLU 88 HA -0.07 0.10 0.45 -0.75 4.29 4.03 1l3lB1 GLU 88 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 1l3lB1 GLU 88 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 1l3lB1 GLU 88 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.21 1l3lB1 GLU 88 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 1l3lB1 HIS 89 H 0.07 0.08 -0.16 -0.55 8.41 7.87 1l3lB1 HIS 89 HA -0.01 0.09 0.40 -0.75 4.63 4.36 1l3lB1 HIS 89 HB2 0.00 -0.03 0.06 -0.04 3.26 3.26 1l3lB1 HIS 89 HB3 0.02 0.01 0.07 -0.04 3.20 3.26 1l3lB1 HIS 89 HD2 0.06 0.01 -0.17 -0.04 6.97 6.82 1l3lB1 HIS 89 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1l3lB1 GLU 90 H 0.01 0.45 -0.21 -0.55 8.60 8.30 1l3lB1 GLU 90 HA -0.04 0.07 0.54 -0.75 4.29 4.11 1l3lB1 GLU 90 HB2 0.02 0.10 0.06 -0.04 2.09 2.23 1l3lB1 GLU 90 HB3 0.10 -0.07 0.05 -0.04 1.99 2.03 1l3lB1 GLU 90 HG2 0.18 0.01 0.02 -0.04 2.34 2.51 1l3lB1 GLU 90 HG3 0.21 -0.04 0.06 -0.04 2.34 2.53 1l3lB1 ARG 91 H -0.07 0.28 -0.47 -0.55 8.46 7.65 1l3lB1 ARG 91 HA -0.00 -0.04 0.32 -0.75 4.34 3.86 1l3lB1 PRO 92 HA -0.02 0.02 0.41 -0.51 4.44 4.33 1l3lB1 PRO 92 HB2 -0.05 -0.01 0.07 -0.04 2.28 2.25 1l3lB1 PRO 92 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1l3lB1 PRO 92 HG2 -0.10 0.03 0.05 -0.04 2.03 1.98 1l3lB1 PRO 92 HG3 -0.05 -0.02 0.06 -0.04 2.03 1.98 1l3lB1 PRO 92 HD2 -0.12 0.17 -0.31 -0.04 3.68 3.37 1l3lB1 PRO 92 HD3 -0.09 0.12 -0.02 -0.04 3.65 3.61 1l3lB1 THR 93 H -0.02 0.22 -0.06 -0.55 8.28 7.87 1l3lB1 THR 93 HA 0.01 -0.02 0.40 -0.75 4.39 4.02 1l3lB1 THR 93 HB 0.03 0.12 0.14 -0.04 4.32 4.58 1l3lB1 THR 93 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1l3lB1 LEU 94 H 0.04 0.38 -0.28 -0.55 8.37 7.95 1l3lB1 LEU 94 HA 0.06 -0.05 0.48 -0.75 4.35 4.08 1l3lB1 LEU 94 HB2 0.08 0.19 0.04 -0.04 1.64 1.90 1l3lB1 LEU 94 HB3 0.11 -0.12 -0.04 -0.04 1.64 1.54 1l3lB1 LEU 94 HG 0.31 -0.09 -0.16 -0.04 1.64 1.65 1l3lB1 LEU 94 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 1l3lB1 LEU 94 HD23 0.10 0.06 -0.39 -0.04 0.89 0.61 1l3lB1 SER 95 H 0.03 0.00 0.20 -0.55 8.46 8.15 1l3lB1 SER 95 HA 0.02 0.23 0.54 -0.75 4.49 4.53 1l3lB1 SER 95 HB2 0.01 -0.04 0.22 -0.04 3.95 4.11 1l3lB1 SER 95 HB3 0.01 0.16 0.18 -0.04 3.93 4.23 1l3lB1 LYS 96 H 0.02 0.18 0.19 -0.55 8.42 8.25 1l3lB1 LYS 96 HA 0.03 0.16 0.43 -0.75 4.32 4.18 1l3lB1 ASP 97 H 0.02 0.10 -0.04 -0.55 8.40 7.93 1l3lB1 ASP 97 HA 0.05 0.13 0.47 -0.75 4.63 4.53 1l3lB1 ASP 97 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.73 1l3lB1 ASP 97 HB3 0.01 0.07 -0.02 -0.04 2.70 2.73 1l3lB1 GLU 98 H 0.03 0.04 -0.31 -0.55 8.60 7.82 1l3lB1 GLU 98 HA 0.02 0.11 0.41 -0.75 4.29 4.08 1l3lB1 GLU 98 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1l3lB1 GLU 98 HB3 0.11 0.05 0.02 -0.04 1.99 2.13 1l3lB1 GLU 98 HG2 -0.08 0.17 0.02 -0.04 2.34 2.42 1l3lB1 GLU 98 HG3 -0.01 -0.14 0.06 -0.04 2.34 2.21 1l3lB1 ARG 99 H 0.09 0.51 -0.20 -0.55 8.46 8.30 1l3lB1 ARG 99 HA 0.17 0.04 0.33 -0.75 4.34 4.13 1l3lB1 ARG 99 HB2 0.05 0.05 0.12 -0.04 1.90 2.07 1l3lB1 ARG 99 HB3 0.04 -0.04 -0.03 -0.04 1.80 1.73 1l3lB1 ARG 99 HG2 0.04 -0.02 0.00 -0.04 1.67 1.66 1l3lB1 ARG 99 HG3 0.07 0.06 -0.06 -0.04 1.67 1.69 1l3lB1 ARG 99 HD2 0.03 -0.13 -0.15 -0.04 3.22 2.93 1l3lB1 ARG 99 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.06 1l3lB1 ALA 100 H 0.06 0.44 -0.24 -0.55 8.40 8.12 1l3lB1 ALA 100 HA -0.06 0.00 0.36 -0.75 4.34 3.89 1l3lB1 ALA 100 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1l3lB1 PHE 101 H 0.14 0.57 -0.23 -0.55 8.34 8.26 1l3lB1 PHE 101 HA -0.11 -0.03 0.34 -0.75 4.62 4.07 1l3lB1 PHE 101 HB2 -0.39 0.02 0.09 -0.04 3.15 2.83 1l3lB1 PHE 101 HB3 -0.23 0.17 0.23 -0.04 3.06 3.19 1l3lB1 PHE 101 HD2 -1.21 0.04 -0.04 -0.04 7.28 6.02 1l3lB1 PHE 101 HE2 -0.42 -0.04 -0.07 -0.04 7.38 6.80 1l3lB1 PHE 101 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.35 1l3lB1 TYR 102 H 0.12 0.69 -0.09 -0.55 8.29 8.47 1l3lB1 TYR 102 HA -0.38 -0.03 0.38 -0.75 4.56 3.77 1l3lB1 TYR 102 HB2 0.01 0.18 0.16 -0.04 3.06 3.37 1l3lB1 TYR 102 HB3 -0.03 -0.05 -0.01 -0.04 2.98 2.85 1l3lB1 TYR 102 HD2 0.08 0.07 -0.03 -0.04 7.15 7.23 1l3lB1 TYR 102 HE2 0.16 0.00 -0.11 -0.04 6.85 6.86 1l3lB1 ASP 103 H -0.04 0.51 -0.28 -0.55 8.40 8.04 1l3lB1 ASP 103 HA -0.09 -0.03 0.39 -0.75 4.63 4.15 1l3lB1 ASP 103 HB2 -0.28 0.22 0.25 -0.04 2.71 2.85 1l3lB1 ASP 103 HB3 -0.21 -0.08 -0.00 -0.04 2.70 2.37 1l3lB1 HIS 104 H -0.27 0.58 -0.01 -0.55 8.41 8.16 1l3lB1 HIS 104 HA -0.01 -0.01 0.38 -0.75 4.63 4.23 1l3lB1 HIS 104 HB2 0.21 0.15 0.12 -0.04 3.26 3.70 1l3lB1 HIS 104 HB3 0.48 -0.07 -0.01 -0.04 3.20 3.55 1l3lB1 HIS 104 HD2 0.16 -0.01 -0.17 -0.04 6.97 6.90 1l3lB1 HIS 104 HE1 0.10 -0.03 -0.03 -0.04 7.75 7.76 1l3lB1 ALA 105 H -0.45 0.44 -0.24 -0.55 8.40 7.61 1l3lB1 ALA 105 HA -1.59 -0.06 0.36 -0.75 4.34 2.29 1l3lB1 ALA 105 HB3 -0.61 0.03 0.08 -0.04 1.41 0.87 1l3lB1 SER 106 H -0.20 0.58 -0.12 -0.55 8.46 8.17 1l3lB1 SER 106 HA -0.12 -0.03 0.20 -0.75 4.49 3.79 1l3lB1 SER 106 HB2 -0.09 -0.09 0.04 -0.04 3.95 3.76 1l3lB1 SER 106 HB3 -0.08 0.06 0.14 -0.04 3.93 4.01 1l3lB1 ASP 107 H -0.23 0.43 -0.38 -0.55 8.40 7.67 1l3lB1 ASP 107 HA -0.26 0.00 0.37 -0.75 4.63 3.98 1l3lB1 ASP 107 HB2 -0.55 0.25 0.12 -0.04 2.71 2.49 1l3lB1 ASP 107 HB3 -0.55 -0.09 0.10 -0.04 2.70 2.10 1l3lB1 PHE 108 H -0.22 0.60 -0.53 -0.55 8.34 7.64 1l3lB1 PHE 108 HA -0.14 0.16 0.89 -0.75 4.62 4.78 1l3lB1 PHE 108 HB2 -0.53 0.13 0.10 -0.04 3.15 2.82 1l3lB1 PHE 108 HB3 -0.13 -0.14 0.19 -0.04 3.06 2.94 1l3lB1 PHE 108 HD2 -0.42 0.09 0.03 -0.04 7.28 6.94 1l3lB1 PHE 108 HE2 -0.00 -0.02 -0.08 -0.04 7.38 7.24 1l3lB1 PHE 108 HZ 0.13 -0.00 -0.13 -0.04 7.32 7.28 1l3lB1 GLY 109 H -0.13 0.56 -0.14 -0.55 8.43 8.18 1l3lB1 GLY 109 HA2 -0.06 0.02 0.30 -0.51 4.01 3.75 1l3lB1 GLY 109 HA3 -0.04 0.09 0.54 -0.51 4.01 4.10 1l3lB1 ILE 110 H -0.15 0.31 -0.22 -0.55 8.25 7.64 1l3lB1 ILE 110 HA -0.03 0.20 0.73 -0.75 4.18 4.32 1l3lB1 ILE 110 HB -0.34 0.01 -0.01 -0.04 1.89 1.52 1l3lB1 ILE 110 HG12 -0.52 0.04 -0.26 -0.04 1.49 0.71 1l3lB1 ILE 110 HG13 -0.29 0.07 -0.50 -0.04 1.21 0.44 1l3lB1 ILE 110 HG23 0.17 -0.02 -0.22 -0.04 0.93 0.82 1l3lB1 ILE 110 HD13 -0.76 -0.04 -0.11 -0.04 0.88 -0.07 1l3lB1 ARG 111 H -0.00 0.72 0.25 -0.55 8.46 8.88 1l3lB1 ARG 111 HA 0.11 0.12 0.93 -0.75 4.34 4.75 1l3lB1 ARG 111 HB2 -0.04 0.21 -0.26 -0.04 1.90 1.77 1l3lB1 ARG 111 HB3 -0.02 -0.13 -0.02 -0.04 1.80 1.59 1l3lB1 ARG 111 HG2 -0.04 -0.04 -0.10 -0.04 1.67 1.45 1l3lB1 ARG 111 HG3 -0.05 -0.06 -0.28 -0.04 1.67 1.24 1l3lB1 ARG 111 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1l3lB1 ARG 111 HD3 -0.05 0.42 -0.02 -0.04 3.22 3.53 1l3lB1 SER 112 H -0.14 0.44 0.31 -0.55 8.46 8.52 1l3lB1 SER 112 HA -0.63 0.06 0.63 -0.75 4.49 3.79 1l3lB1 SER 112 HB2 -0.32 -0.02 0.14 -0.04 3.95 3.71 1l3lB1 SER 112 HB3 -0.16 0.16 -0.38 -0.04 3.93 3.52 1l3lB1 GLY 113 H -1.49 0.48 0.34 -0.55 8.43 7.22 1l3lB1 GLY 113 HA2 -0.44 0.10 0.55 -0.51 4.01 3.72 1l3lB1 GLY 113 HA3 -0.94 0.10 0.39 -0.51 4.01 3.06 1l3lB1 ILE 114 H -0.17 0.30 0.26 -0.55 8.25 8.10 1l3lB1 ILE 114 HA -0.07 0.23 1.08 -0.75 4.18 4.66 1l3lB1 ILE 114 HB 0.07 0.01 0.17 -0.04 1.89 2.10 1l3lB1 ILE 114 HG12 0.10 0.02 -0.06 -0.04 1.49 1.51 1l3lB1 ILE 114 HG13 0.04 -0.12 -0.25 -0.04 1.21 0.84 1l3lB1 ILE 114 HG23 0.28 0.01 -0.10 -0.04 0.93 1.08 1l3lB1 ILE 114 HD13 0.43 -0.00 -0.04 -0.04 0.88 1.23 1l3lB1 THR 115 H -0.22 0.75 0.40 -0.55 8.28 8.66 1l3lB1 THR 115 HA 0.10 0.37 1.19 -0.75 4.39 5.30 1l3lB1 THR 115 HB -1.11 -0.02 0.02 -0.04 4.32 3.17 1l3lB1 THR 115 HG23 0.06 0.03 -0.32 -0.04 1.22 0.96 1l3lB1 ILE 116 H 0.18 0.86 0.30 -0.55 8.25 9.04 1l3lB1 ILE 116 HA 0.13 0.08 0.93 -0.75 4.18 4.57 1l3lB1 ILE 116 HB 0.21 0.08 0.21 -0.04 1.89 2.35 1l3lB1 ILE 116 HG12 0.09 -0.08 -0.09 -0.04 1.49 1.36 1l3lB1 ILE 116 HG13 0.21 -0.05 -0.39 -0.04 1.21 0.93 1l3lB1 ILE 116 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.70 1l3lB1 ILE 116 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 1l3lB1 PRO 117 HA 0.13 0.36 0.97 -0.51 4.44 5.39 1l3lB1 PRO 117 HB2 0.14 0.14 -0.04 -0.04 2.28 2.48 1l3lB1 PRO 117 HB3 0.20 -0.08 -0.07 -0.04 2.02 2.03 1l3lB1 PRO 117 HG2 0.21 -0.16 0.24 -0.04 2.03 2.28 1l3lB1 PRO 117 HG3 0.37 0.12 0.11 -0.04 2.03 2.59 1l3lB1 PRO 117 HD2 0.23 -0.08 -0.16 -0.04 3.68 3.63 1l3lB1 PRO 117 HD3 0.30 0.14 -0.21 -0.04 3.65 3.83 1l3lB1 ILE 118 H 0.08 0.85 0.28 -0.55 8.25 8.92 1l3lB1 ILE 118 HA 0.06 0.08 0.88 -0.75 4.18 4.45 1l3lB1 ILE 118 HB 0.04 -0.02 0.07 -0.04 1.89 1.93 1l3lB1 ILE 118 HG12 0.09 0.06 -0.06 -0.04 1.49 1.53 1l3lB1 ILE 118 HG13 -0.00 0.08 -0.26 -0.04 1.21 0.98 1l3lB1 ILE 118 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.69 1l3lB1 ILE 118 HD13 0.05 -0.04 -0.21 -0.04 0.88 0.65 1l3lB1 LYS 119 H 0.04 0.03 0.18 -0.55 8.42 8.11 1l3lB1 LYS 119 HA 0.05 0.27 0.82 -0.75 4.32 4.70 1l3lB1 LYS 119 HB2 0.03 -0.11 0.12 -0.04 1.87 1.87 1l3lB1 LYS 119 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 1l3lB1 LYS 119 HG2 0.04 0.11 -0.01 -0.04 1.46 1.56 1l3lB1 LYS 119 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1l3lB1 LYS 119 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1l3lB1 LYS 119 HD3 0.03 -0.06 0.03 -0.04 1.68 1.63 1l3lB1 LYS 119 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1l3lB1 LYS 119 HE3 0.02 0.07 -0.00 -0.04 2.99 3.03 1l3lB1 THR 120 H 0.06 0.63 0.18 -0.55 8.28 8.61 1l3lB1 THR 120 HA -0.00 0.16 0.83 -0.75 4.39 4.62 1l3lB1 THR 120 HB 0.07 -0.19 0.08 -0.04 4.32 4.24 1l3lB1 THR 120 HG23 -0.48 0.05 -0.33 -0.04 1.22 0.42 1l3lB1 ALA 121 H 0.16 0.12 0.08 -0.55 8.40 8.22 1l3lB1 ALA 121 HA 0.03 0.01 0.36 -0.75 4.34 3.99 1l3lB1 ALA 121 HB3 0.11 0.02 0.08 -0.04 1.41 1.57 1l3lB1 ASN 122 H -0.05 0.09 0.18 -0.55 8.53 8.19 1l3lB1 ASN 122 HA -0.17 -0.01 0.37 -0.75 4.76 4.20 1l3lB1 ASN 122 HB2 -0.25 0.16 -0.13 -0.04 2.88 2.62 1l3lB1 ASN 122 HB3 -0.34 0.01 0.18 -0.04 2.79 2.60 1l3lB1 ASN 122 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.96 1l3lB1 ASN 122 HD22 -0.10 0.01 0.04 -0.04 7.74 7.66 1l3lB1 GLY 123 H -0.14 0.11 -0.05 -0.55 8.43 7.80 1l3lB1 GLY 123 HA2 -0.09 -0.00 0.31 -0.51 4.01 3.72 1l3lB1 GLY 123 HA3 -0.22 0.02 0.41 -0.51 4.01 3.70 1l3lB1 PHE 124 H -0.15 0.27 -0.57 -0.55 8.34 7.34 1l3lB1 PHE 124 HA 0.03 0.18 0.77 -0.75 4.62 4.85 1l3lB1 PHE 124 HB2 0.08 -0.00 0.01 -0.04 3.15 3.20 1l3lB1 PHE 124 HB3 -0.11 0.34 0.21 -0.04 3.06 3.46 1l3lB1 PHE 124 HD2 0.03 0.00 -0.05 -0.04 7.28 7.23 1l3lB1 PHE 124 HE2 -0.25 -0.06 -0.04 -0.04 7.38 6.98 1l3lB1 PHE 124 HZ -0.12 -0.08 -0.01 -0.04 7.32 7.08 1l3lB1 SER 126 HA -0.01 0.10 0.38 -0.75 4.49 4.21 1l3lB1 SER 126 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.90 1l3lB1 SER 126 HB3 0.14 0.01 0.08 -0.04 3.93 4.12 1l3lB1 PHE 128 HA 0.16 -0.00 0.45 -0.75 4.62 4.47 1l3lB1 PHE 128 HB2 0.24 -0.00 0.09 -0.04 3.15 3.44 1l3lB1 PHE 128 HB3 0.17 -0.05 0.12 -0.04 3.06 3.27 1l3lB1 PHE 128 HD2 0.18 -0.01 -0.18 -0.04 7.28 7.23 1l3lB1 PHE 128 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 1l3lB1 PHE 128 HZ -0.16 0.00 -0.07 -0.04 7.32 7.06 1l3lB1 THR 129 H -0.42 0.42 0.25 -0.55 8.28 7.97 1l3lB1 THR 129 HA 0.13 0.45 1.12 -0.75 4.39 5.34 1l3lB1 THR 129 HB 0.03 -0.05 0.05 -0.04 4.32 4.31 1l3lB1 THR 129 HG23 0.46 0.02 -0.12 -0.04 1.22 1.54 1l3lB1 ALA 131 HA 0.02 -0.06 0.50 -0.75 4.34 4.04 1l3lB1 ALA 131 HB3 0.15 -0.03 -0.09 -0.04 1.41 1.41 1l3lB1 SER 132 H -0.07 0.85 0.49 -0.55 8.46 9.18 1l3lB1 SER 132 HA 0.08 0.09 1.17 -0.75 4.49 5.07 1l3lB1 SER 132 HB2 0.05 0.09 0.03 -0.04 3.95 4.08 1l3lB1 SER 132 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.82 1l3lB1 ASP 133 H -0.03 0.19 0.27 -0.55 8.40 8.28 1l3lB1 ASP 133 HA -0.04 0.09 0.59 -0.75 4.63 4.52 1l3lB1 LYS 134 H -0.06 -0.02 -0.11 -0.55 8.42 7.68 1l3lB1 LYS 134 HA -0.05 0.13 0.51 -0.75 4.32 4.15 1l3lB1 PRO 135 HA -0.04 0.07 0.38 -0.51 4.44 4.34 1l3lB1 PRO 135 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 1l3lB1 PRO 135 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1l3lB1 PRO 135 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.02 1l3lB1 PRO 135 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1l3lB1 PRO 135 HD2 -0.04 0.09 0.24 -0.04 3.68 3.93 1l3lB1 PRO 135 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 1l3lB1 VAL 136 H -0.05 0.23 -0.20 -0.55 8.24 7.66 1l3lB1 VAL 136 HA -0.07 0.15 0.65 -0.75 4.13 4.11 1l3lB1 VAL 136 HB -0.03 -0.00 -0.19 -0.04 2.12 1.86 1l3lB1 VAL 136 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.87 1l3lB1 VAL 136 HG23 0.00 -0.00 -0.33 -0.04 0.95 0.58 1l3lB1 ILE 137 H -0.08 0.20 0.07 -0.55 8.25 7.88 1l3lB1 ILE 137 HA -0.05 0.14 0.66 -0.75 4.18 4.18 1l3lB1 ILE 137 HB -0.05 -0.00 0.16 -0.04 1.89 1.95 1l3lB1 ILE 137 HG12 -0.20 -0.05 -0.10 -0.04 1.49 1.10 1l3lB1 ILE 137 HG13 -0.17 0.05 -0.12 -0.04 1.21 0.93 1l3lB1 ILE 137 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.74 1l3lB1 ILE 137 HD13 0.01 0.03 -0.15 -0.04 0.88 0.73 1l3lB1 ASP 138 H -0.02 0.25 0.04 -0.55 8.40 8.11 1l3lB1 ASP 138 HA -0.01 0.16 0.75 -0.75 4.63 4.79 1l3lB1 LEU 139 H 0.02 0.25 -0.08 -0.55 8.37 8.01 1l3lB1 LEU 139 HA 0.06 0.09 0.59 -0.75 4.35 4.34 1l3lB1 ASP 140 H 0.05 0.14 0.16 -0.55 8.40 8.21 1l3lB1 ASP 140 HA 0.03 0.12 0.47 -0.75 4.63 4.49 1l3lB1 ASP 140 HB2 0.03 0.01 0.04 -0.04 2.71 2.75 1l3lB1 ASP 140 HB3 0.03 0.04 0.10 -0.04 2.70 2.83 1l3lB1 ARG 141 H 0.06 0.11 -0.07 -0.55 8.46 8.00 1l3lB1 ARG 141 HA 0.03 0.17 0.80 -0.75 4.34 4.58 1l3lB1 ARG 141 HB2 0.05 -0.06 0.02 -0.04 1.90 1.87 1l3lB1 ARG 141 HB3 0.02 0.07 -0.01 -0.04 1.80 1.84 1l3lB1 ARG 141 HG2 0.03 0.18 -0.06 -0.04 1.67 1.77 1l3lB1 ARG 141 HG3 0.04 -0.07 -0.28 -0.04 1.67 1.32 1l3lB1 ARG 141 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1l3lB1 ARG 141 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1l3lB1 GLU 142 H 0.02 0.14 0.05 -0.55 8.60 8.27 1l3lB1 GLU 142 HA 0.04 0.03 0.36 -0.75 4.29 3.97 1l3lB1 ILE 143 H 0.03 0.14 0.13 -0.55 8.25 8.00 1l3lB1 ILE 143 HA -0.08 0.09 0.65 -0.75 4.18 4.08 1l3lB1 ILE 143 HB -0.02 0.02 0.07 -0.04 1.89 1.92 1l3lB1 ILE 143 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.41 1l3lB1 ILE 143 HG13 0.05 -0.00 0.05 -0.04 1.21 1.27 1l3lB1 ILE 143 HG23 -0.24 0.02 -0.12 -0.04 0.93 0.54 1l3lB1 ILE 143 HD13 0.06 0.00 -0.01 -0.04 0.88 0.89 1l3lB1 ASP 144 H -0.11 0.16 0.14 -0.55 8.40 8.05 1l3lB1 ASP 144 HA -0.04 0.07 0.42 -0.75 4.63 4.33 1l3lB1 ASP 144 HB2 -0.08 0.14 0.15 -0.04 2.71 2.88 1l3lB1 ASP 144 HB3 -0.11 -0.03 0.20 -0.04 2.70 2.72 1l3lB1 ALA 145 H -0.05 0.20 0.26 -0.55 8.40 8.27 1l3lB1 ALA 145 HA -0.16 0.11 0.45 -0.75 4.34 3.98 1l3lB1 ALA 145 HB3 -0.39 0.05 0.16 -0.04 1.41 1.19 1l3lB1 VAL 146 H -0.06 0.05 -0.11 -0.55 8.24 7.57 1l3lB1 VAL 146 HA -0.05 0.18 0.49 -0.75 4.13 3.99 1l3lB1 VAL 146 HB -0.04 -0.08 0.08 -0.04 2.12 2.04 1l3lB1 VAL 146 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1l3lB1 VAL 146 HG23 -0.01 0.02 0.06 -0.04 0.95 0.97 1l3lB1 ALA 147 H -0.08 0.03 -0.17 -0.55 8.40 7.64 1l3lB1 ALA 147 HA -0.08 0.08 0.38 -0.75 4.34 3.97 1l3lB1 ALA 147 HB3 -0.13 0.02 0.07 -0.04 1.41 1.34 1l3lB1 ALA 148 H -0.12 0.54 -0.21 -0.55 8.40 8.06 1l3lB1 ALA 148 HA -0.17 -0.03 0.34 -0.75 4.34 3.72 1l3lB1 ALA 148 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 1l3lB1 ALA 149 H -0.06 0.44 -0.24 -0.55 8.40 7.99 1l3lB1 ALA 149 HA 0.00 0.08 0.36 -0.75 4.34 4.03 1l3lB1 ALA 149 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1l3lB1 ALA 150 H -0.04 0.47 -0.13 -0.55 8.40 8.14 1l3lB1 ALA 150 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1l3lB1 ALA 150 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1l3lB1 THR 151 H -0.07 0.55 -0.15 -0.55 8.28 8.07 1l3lB1 THR 151 HA -0.06 0.02 0.42 -0.75 4.39 4.02 1l3lB1 THR 151 HB -0.12 0.10 0.17 -0.04 4.32 4.43 1l3lB1 THR 151 HG23 -0.13 -0.03 -0.10 -0.04 1.22 0.92 1l3lB1 ILE 152 H -0.03 0.66 0.00 -0.55 8.25 8.34 1l3lB1 ILE 152 HA -0.01 -0.05 0.37 -0.75 4.18 3.74 1l3lB1 ILE 152 HB 0.07 0.08 0.02 -0.04 1.89 2.02 1l3lB1 ILE 152 HG12 0.00 0.07 0.08 -0.04 1.49 1.60 1l3lB1 ILE 152 HG13 0.15 0.13 0.04 -0.04 1.21 1.49 1l3lB1 ILE 152 HG23 0.22 0.05 -0.12 -0.04 0.93 1.03 1l3lB1 ILE 152 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.58 1l3lB1 GLY 153 H 0.03 0.51 -0.43 -0.55 8.43 7.99 1l3lB1 GLY 153 HA2 0.11 0.06 0.47 -0.51 4.01 4.13 1l3lB1 GLY 153 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 1l3lB1 GLN 154 H 0.01 0.45 -0.16 -0.55 8.47 8.22 1l3lB1 GLN 154 HA 0.00 0.01 0.49 -0.75 4.36 4.11 1l3lB1 GLN 154 HB2 -0.03 0.14 0.19 -0.04 2.15 2.41 1l3lB1 GLN 154 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 1l3lB1 GLN 154 HG2 -0.02 -0.07 0.02 -0.04 2.40 2.30 1l3lB1 GLN 154 HG3 -0.01 0.27 0.16 -0.04 2.39 2.77 1l3lB1 GLN 154 HE21 -0.03 -0.10 -0.08 -0.04 6.97 6.71 1l3lB1 GLN 154 HE22 -0.03 0.23 -0.23 -0.04 7.69 7.62 1l3lB1 ILE 155 H -0.00 0.49 -0.04 -0.55 8.25 8.15 1l3lB1 ILE 155 HA -0.05 0.05 0.40 -0.75 4.18 3.82 1l3lB1 ILE 155 HB -0.01 0.05 0.09 -0.04 1.89 1.97 1l3lB1 ILE 155 HG12 -0.10 0.08 -0.10 -0.04 1.49 1.33 1l3lB1 ILE 155 HG13 -0.28 -0.06 -0.10 -0.04 1.21 0.73 1l3lB1 ILE 155 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1l3lB1 ILE 155 HD13 -0.10 0.00 -0.04 -0.04 0.88 0.71 1l3lB1 HIS 156 H 0.17 0.64 -0.28 -0.55 8.41 8.40 1l3lB1 HIS 156 HA 0.03 -0.01 0.40 -0.75 4.63 4.30 1l3lB1 HIS 156 HB2 0.27 0.05 0.08 -0.04 3.26 3.62 1l3lB1 HIS 156 HB3 0.11 0.15 0.16 -0.04 3.20 3.58 1l3lB1 HIS 156 HD2 0.08 0.05 -0.09 -0.04 6.97 6.97 1l3lB1 HIS 156 HE1 -0.22 -0.00 -0.04 -0.04 7.75 7.44 1l3lB1 ALA 157 H 0.04 0.49 -0.20 -0.55 8.40 8.18 1l3lB1 ALA 157 HA -0.15 -0.06 0.46 -0.75 4.34 3.83 1l3lB1 ALA 157 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1l3lB1 ARG 158 H -0.05 0.57 -0.14 -0.55 8.46 8.29 1l3lB1 ARG 158 HA -0.00 0.01 0.38 -0.75 4.34 3.98 1l3lB1 ARG 158 HB2 -0.03 0.16 0.17 -0.04 1.90 2.16 1l3lB1 ARG 158 HB3 -0.06 0.01 0.15 -0.04 1.80 1.87 1l3lB1 ARG 158 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.53 1l3lB1 ARG 158 HG3 -0.04 -0.09 -0.25 -0.04 1.67 1.24 1l3lB1 ARG 158 HD2 0.00 -0.11 0.05 -0.04 3.22 3.13 1l3lB1 ARG 158 HD3 -0.01 0.28 -0.08 -0.04 3.22 3.37 1l3lB1 ILE 159 H -0.17 0.51 -0.22 -0.55 8.25 7.82 1l3lB1 ILE 159 HA -0.12 0.01 0.44 -0.75 4.18 3.76 1l3lB1 ILE 159 HB -0.48 0.08 0.15 -0.04 1.89 1.60 1l3lB1 ILE 159 HG12 -0.19 -0.08 -0.04 -0.04 1.49 1.13 1l3lB1 ILE 159 HG13 -0.22 0.13 0.02 -0.04 1.21 1.10 1l3lB1 ILE 159 HG23 -0.28 -0.02 -0.23 -0.04 0.93 0.35 1l3lB1 ILE 159 HD13 -0.68 -0.03 -0.08 -0.04 0.88 0.06 1l3lB1 SER 160 H -0.28 0.72 0.05 -0.55 8.46 8.40 1l3lB1 SER 160 HA -0.10 0.06 0.49 -0.75 4.49 4.18 1l3lB1 SER 160 HB2 -0.35 -0.03 0.09 -0.04 3.95 3.62 1l3lB1 SER 160 HB3 -0.51 0.04 0.14 -0.04 3.93 3.56 1l3lB1 PHE 161 H 0.02 0.50 0.13 -0.55 8.34 8.43 1l3lB1 PHE 161 HA -0.06 0.01 0.44 -0.75 4.62 4.25 1l3lB1 PHE 161 HB2 -0.07 -0.09 0.17 -0.04 3.15 3.12 1l3lB1 PHE 161 HB3 -0.07 0.15 0.07 -0.04 3.06 3.18 1l3lB1 PHE 161 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.17 1l3lB1 PHE 161 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1l3lB1 PHE 161 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 1l3lB1 LEU 162 H -0.00 0.31 -0.45 -0.55 8.37 7.68 1l3lB1 LEU 162 HA -0.16 0.11 0.72 -0.75 4.35 4.26 1l3lB1 LEU 162 HB2 -0.01 0.39 0.13 -0.04 1.64 2.10 1l3lB1 LEU 162 HB3 -0.03 -0.10 0.18 -0.04 1.64 1.66 1l3lB1 LEU 162 HG 0.16 -0.05 -0.13 -0.04 1.64 1.59 1l3lB1 LEU 162 HD13 0.04 -0.01 0.02 -0.04 0.93 0.95 1l3lB1 LEU 162 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1l3lB1 ARG 163 H -0.13 0.36 -0.68 -0.55 8.46 7.46 1l3lB1 ARG 163 HA -0.07 0.10 0.34 -0.75 4.34 3.96 1l3lB1 ARG 163 HB2 -0.09 0.00 -0.10 -0.04 1.90 1.67 1l3lB1 ARG 163 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.80 1l3lB1 ARG 163 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.53 1l3lB1 ARG 163 HG3 -0.18 0.16 -0.04 -0.04 1.67 1.57 1l3lB1 ARG 163 HD2 -0.15 -0.01 -0.09 -0.04 3.22 2.92 1l3lB1 ARG 163 HD3 -0.10 -0.06 -0.02 -0.04 3.22 3.01 1l3lB1 THR 164 H -0.05 0.48 0.05 -0.55 8.28 8.21 1l3lB1 THR 164 HA -0.03 -0.03 0.49 -0.75 4.39 4.06 1l3lB1 THR 164 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 1l3lB1 THR 164 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 1l3lB1 THR 165 H -0.01 -0.02 0.17 -0.55 8.28 7.88 1l3lB1 THR 165 HA -0.01 0.22 0.59 -0.75 4.39 4.43 1l3lB1 THR 165 HB -0.00 -0.12 0.12 -0.04 4.32 4.28 1l3lB1 THR 165 HG23 -0.01 0.06 -0.06 -0.04 1.22 1.17 1l3lB1 PRO 166 HA 0.03 0.09 0.49 -0.51 4.44 4.53 1l3lB1 PRO 166 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.19 1l3lB1 PRO 166 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.11 1l3lB1 PRO 166 HG2 -0.01 0.05 0.07 -0.04 2.03 2.09 1l3lB1 PRO 166 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 1l3lB1 PRO 166 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1l3lB1 PRO 166 HD3 -0.00 0.32 0.31 -0.04 3.65 4.24 1l3lB1 THR 167 H 0.01 0.60 0.54 -0.55 8.28 8.88 1l3lB1 THR 167 HA -0.01 0.11 0.67 -0.75 4.39 4.41 1l3lB1 THR 167 HB -0.01 0.00 0.17 -0.04 4.32 4.44 1l3lB1 THR 167 HG23 0.01 0.02 0.17 -0.04 1.22 1.38 1l3lB1 ALA 168 H -0.03 0.35 0.13 -0.55 8.40 8.30 1l3lB1 ALA 168 HA -0.09 0.13 0.43 -0.75 4.34 4.05 1l3lB1 ALA 168 HB3 0.11 0.01 -0.11 -0.04 1.41 1.38 1l3lB1 GLU 169 H -0.49 0.35 0.19 -0.55 8.60 8.10 1l3lB1 GLU 169 HA -0.75 0.10 0.65 -0.75 4.29 3.54 1l3lB1 GLU 169 HB2 -0.24 0.12 0.19 -0.04 2.09 2.12 1l3lB1 GLU 169 HB3 -0.20 -0.05 0.13 -0.04 1.99 1.83 1l3lB1 GLU 169 HG2 -0.18 -0.16 -0.21 -0.04 2.34 1.76 1l3lB1 GLU 169 HG3 -0.21 0.07 -0.14 -0.04 2.34 2.02 1l3lB1 ASP 170 H -0.41 0.37 0.30 -0.55 8.40 8.12 1l3lB1 ASP 170 HA -0.21 -0.00 0.52 -0.75 4.63 4.18 1l3lB1 ASP 170 HB2 -0.03 0.06 0.16 -0.04 2.71 2.86 1l3lB1 ASP 170 HB3 0.02 -0.06 0.23 -0.04 2.70 2.84 1l3lB1 ALA 171 H -0.03 0.10 0.18 -0.55 8.40 8.11 1l3lB1 ALA 171 HA -0.02 0.08 0.53 -0.75 4.34 4.18 1l3lB1 ALA 171 HB3 0.09 -0.01 0.09 -0.04 1.41 1.55 1l3lB1 ALA 172 H -0.01 0.31 0.21 -0.55 8.40 8.36 1l3lB1 ALA 172 HA -0.54 0.11 0.72 -0.75 4.34 3.88 1l3lB1 ALA 172 HB3 -0.44 0.02 -0.03 -0.04 1.41 0.91 1l3lB1 TRP 173 H -0.95 0.25 0.14 -0.55 7.97 6.85 1l3lB1 TRP 173 HA 0.05 0.23 0.73 -0.75 4.62 4.87 1l3lB1 TRP 173 HB2 0.02 -0.04 0.02 -0.04 3.23 3.18 1l3lB1 TRP 173 HB3 -0.01 0.09 -0.09 -0.04 3.23 3.18 1l3lB1 TRP 173 HD1 -0.05 -0.01 -0.35 -0.04 7.22 6.77 1l3lB1 TRP 173 HE1 -0.04 0.06 -0.10 -0.04 10.20 10.07 1l3lB1 TRP 173 HE3 0.03 -0.06 -0.47 -0.04 7.59 7.05 1l3lB1 TRP 173 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.39 1l3lB1 TRP 173 HZ3 0.03 -0.12 -0.07 -0.04 7.13 6.93 1l3lB1 TRP 173 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 1l3lB1 LEU 174 H 0.36 0.33 0.14 -0.55 8.37 8.65 1l3lB1 LEU 174 HA 0.14 0.11 0.76 -0.75 4.35 4.60 1l3lB1 LEU 174 HB2 0.08 0.08 0.03 -0.04 1.64 1.79 1l3lB1 LEU 174 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.48 1l3lB1 LEU 174 HG 0.06 0.03 -0.39 -0.04 1.64 1.29 1l3lB1 LEU 174 HD13 -0.07 0.01 -0.20 -0.04 0.93 0.62 1l3lB1 LEU 174 HD23 -0.23 0.02 -0.00 -0.04 0.89 0.64 1l3lB1 ASP 175 H 0.27 0.11 0.12 -0.55 8.40 8.35 1l3lB1 ASP 175 HA 0.15 0.22 0.59 -0.75 4.63 4.83 1l3lB1 ASP 175 HB2 0.08 0.06 0.16 -0.04 2.71 2.96 1l3lB1 ASP 175 HB3 0.26 0.08 0.10 -0.04 2.70 3.10 1l3lB1 PRO 176 HA -0.03 0.14 0.39 -0.51 4.44 4.43 1l3lB1 PRO 176 HB2 -0.03 -0.03 0.10 -0.04 2.28 2.27 1l3lB1 PRO 176 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 1l3lB1 PRO 176 HG2 -0.02 0.06 0.11 -0.04 2.03 2.14 1l3lB1 PRO 176 HG3 -0.01 0.12 0.13 -0.04 2.03 2.22 1l3lB1 PRO 176 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1l3lB1 PRO 176 HD3 0.02 0.19 0.27 -0.04 3.65 4.08 1l3lB1 LYS 177 H -0.06 0.11 -0.17 -0.55 8.42 7.75 1l3lB1 LYS 177 HA -0.38 0.12 0.46 -0.75 4.32 3.77 1l3lB1 LYS 177 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.78 1l3lB1 LYS 177 HB3 -0.33 0.02 -0.04 -0.04 1.79 1.41 1l3lB1 LYS 177 HG2 -0.11 0.05 -0.01 -0.04 1.46 1.35 1l3lB1 LYS 177 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.37 1l3lB1 LYS 177 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 1l3lB1 LYS 177 HD3 0.08 0.00 -0.03 -0.04 1.68 1.70 1l3lB1 LYS 177 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1l3lB1 LYS 177 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1l3lB1 GLU 178 H -0.05 0.08 -0.17 -0.55 8.60 7.91 1l3lB1 GLU 178 HA 0.01 0.02 0.30 -0.75 4.29 3.87 1l3lB1 GLU 178 HB2 0.02 0.06 0.12 -0.04 2.09 2.26 1l3lB1 GLU 178 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 1l3lB1 GLU 178 HG2 0.03 0.16 0.02 -0.04 2.34 2.51 1l3lB1 GLU 178 HG3 0.06 -0.12 0.07 -0.04 2.34 2.30 1l3lB1 ALA 179 H -0.05 0.58 -0.29 -0.55 8.40 8.10 1l3lB1 ALA 179 HA -0.05 0.03 0.28 -0.75 4.34 3.84 1l3lB1 ALA 179 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 1l3lB1 THR 180 H -0.15 0.52 -0.14 -0.55 8.28 7.96 1l3lB1 THR 180 HA -0.10 0.03 0.36 -0.75 4.39 3.92 1l3lB1 THR 180 HB -0.34 0.02 0.17 -0.04 4.32 4.12 1l3lB1 THR 180 HG23 0.13 -0.02 -0.10 -0.04 1.22 1.20 1l3lB1 TYR 181 H -0.25 0.64 -0.10 -0.55 8.29 8.02 1l3lB1 TYR 181 HA 0.28 0.01 0.43 -0.75 4.56 4.52 1l3lB1 TYR 181 HB2 0.03 0.10 0.06 -0.04 3.06 3.21 1l3lB1 TYR 181 HB3 0.06 -0.09 -0.01 -0.04 2.98 2.91 1l3lB1 TYR 181 HD2 0.09 -0.01 -0.12 -0.04 7.15 7.07 1l3lB1 TYR 181 HE2 0.04 0.02 -0.14 -0.04 6.85 6.73 1l3lB1 LEU 182 H 0.06 0.70 -0.14 -0.55 8.37 8.45 1l3lB1 LEU 182 HA 0.06 -0.05 0.39 -0.75 4.35 3.99 1l3lB1 LEU 182 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1l3lB1 LEU 182 HB3 -0.04 0.10 0.03 -0.04 1.64 1.69 1l3lB1 LEU 182 HG -0.05 -0.02 -0.15 -0.04 1.64 1.38 1l3lB1 LEU 182 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1l3lB1 LEU 182 HD23 -0.15 0.02 -0.16 -0.04 0.89 0.56 1l3lB1 ARG 183 H -0.04 0.59 -0.26 -0.55 8.46 8.20 1l3lB1 ARG 183 HA -0.10 0.01 0.42 -0.75 4.34 3.92 1l3lB1 ARG 183 HB2 -0.33 0.16 0.12 -0.04 1.90 1.80 1l3lB1 ARG 183 HB3 -0.33 -0.06 -0.02 -0.04 1.80 1.35 1l3lB1 ARG 183 HG2 -0.12 -0.11 0.01 -0.04 1.67 1.41 1l3lB1 ARG 183 HG3 -0.12 0.37 0.04 -0.04 1.67 1.93 1l3lB1 ARG 183 HD2 -0.20 -0.01 -0.04 -0.04 3.22 2.93 1l3lB1 ARG 183 HD3 -0.20 -0.04 -0.02 -0.04 3.22 2.91 1l3lB1 TRP 184 H 0.09 0.37 -0.26 -0.55 7.97 7.63 1l3lB1 TRP 184 HA 0.02 0.05 0.42 -0.75 4.62 4.35 1l3lB1 TRP 184 HB2 0.06 0.20 0.17 -0.04 3.23 3.62 1l3lB1 TRP 184 HB3 0.03 -0.11 -0.05 -0.04 3.23 3.06 1l3lB1 TRP 184 HD1 0.13 0.02 -0.04 -0.04 7.22 7.30 1l3lB1 TRP 184 HE1 0.06 -0.01 -0.07 -0.04 10.20 10.14 1l3lB1 TRP 184 HE3 0.02 -0.03 0.02 -0.04 7.59 7.56 1l3lB1 TRP 184 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.40 1l3lB1 TRP 184 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1l3lB1 TRP 184 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.14 1l3lB1 ILE 185 H 0.19 0.44 -0.13 -0.55 8.25 8.21 1l3lB1 ILE 185 HA 0.11 0.13 0.38 -0.75 4.18 4.06 1l3lB1 ILE 185 HB 0.06 0.12 0.14 -0.04 1.89 2.16 1l3lB1 ILE 185 HG12 0.11 0.10 -0.01 -0.04 1.49 1.65 1l3lB1 ILE 185 HG13 0.04 -0.06 -0.04 -0.04 1.21 1.11 1l3lB1 ILE 185 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1l3lB1 ILE 185 HD13 0.04 0.02 -0.01 -0.04 0.88 0.90 1l3lB1 ALA 186 H 0.04 0.48 -0.40 -0.55 8.40 7.97 1l3lB1 ALA 186 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1l3lB1 ALA 186 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 1l3lB1 VAL 187 H 0.10 0.39 -0.55 -0.55 8.24 7.62 1l3lB1 VAL 187 HA 0.04 0.22 1.03 -0.75 4.13 4.67 1l3lB1 VAL 187 HB 0.08 -0.06 0.20 -0.04 2.12 2.30 1l3lB1 VAL 187 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 1l3lB1 VAL 187 HG23 0.20 -0.00 0.07 -0.04 0.95 1.18 1l3lB1 GLY 188 H 0.07 0.39 -0.25 -0.55 8.43 8.09 1l3lB1 GLY 188 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 1l3lB1 GLY 188 HA3 0.06 0.06 0.45 -0.51 4.01 4.07 1l3lB1 LYS 189 H 0.16 0.37 -0.19 -0.55 8.42 8.20 1l3lB1 LYS 189 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1l3lB1 LYS 189 HB2 0.14 -0.03 -0.19 -0.04 1.87 1.75 1l3lB1 LYS 189 HB3 -0.05 -0.10 -0.03 -0.04 1.79 1.57 1l3lB1 LYS 189 HG2 0.35 0.17 -0.03 -0.04 1.46 1.91 1l3lB1 LYS 189 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.34 1l3lB1 LYS 189 HD2 -0.09 -0.08 -0.04 -0.04 1.69 1.44 1l3lB1 LYS 189 HD3 0.06 0.02 -0.14 -0.04 1.68 1.57 1l3lB1 LYS 189 HE2 0.30 0.12 -0.02 -0.04 2.99 3.35 1l3lB1 LYS 189 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1l3lB1 THR 190 H -0.01 0.04 0.11 -0.55 8.28 7.87 1l3lB1 THR 190 HA 0.02 0.25 0.57 -0.75 4.39 4.48 1l3lB1 THR 190 HB 0.02 0.07 0.15 -0.04 4.32 4.52 1l3lB1 THR 190 HG23 0.01 0.04 0.02 -0.04 1.22 1.24 1l3lB1 GLU 192 HA 0.13 -0.05 0.39 -0.75 4.29 4.00 1l3lB1 GLU 192 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1l3lB1 GLU 192 HB3 -0.03 0.05 -0.10 -0.04 1.99 1.87 1l3lB1 GLU 192 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 1l3lB1 GLU 192 HG3 -0.10 -0.05 0.10 -0.04 2.34 2.26 1l3lB1 GLU 193 H -0.04 0.18 -0.76 -0.55 8.60 7.43 1l3lB1 GLU 193 HA -0.11 0.05 0.42 -0.75 4.29 3.90 1l3lB1 GLU 193 HB2 -0.09 0.03 0.12 -0.04 2.09 2.11 1l3lB1 GLU 193 HB3 -0.16 0.05 0.05 -0.04 1.99 1.89 1l3lB1 GLU 193 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 1l3lB1 GLU 193 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 1l3lB1 ILE 194 H -0.11 0.51 0.13 -0.55 8.25 8.23 1l3lB1 ILE 194 HA -0.46 0.10 0.45 -0.75 4.18 3.51 1l3lB1 ILE 194 HB -0.13 -0.03 -0.08 -0.04 1.89 1.61 1l3lB1 ILE 194 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.37 1l3lB1 ILE 194 HG13 -0.04 0.18 -0.10 -0.04 1.21 1.21 1l3lB1 ILE 194 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1l3lB1 ILE 194 HD13 0.13 0.01 -0.12 -0.04 0.88 0.86 1l3lB1 ALA 195 H -0.10 0.13 -0.31 -0.55 8.40 7.57 1l3lB1 ALA 195 HA -0.12 -0.02 0.19 -0.75 4.34 3.63 1l3lB1 ALA 195 HB3 -0.03 0.09 -0.03 -0.04 1.41 1.40 1l3lB1 ASP 196 H -0.10 0.40 -0.17 -0.55 8.40 7.99 1l3lB1 ASP 196 HA -0.06 0.04 0.42 -0.75 4.63 4.28 1l3lB1 ASP 196 HB2 -0.11 0.06 0.16 -0.04 2.71 2.78 1l3lB1 ASP 196 HB3 -0.08 0.00 -0.00 -0.04 2.70 2.58 1l3lB1 VAL 197 H -0.23 0.47 -0.10 -0.55 8.24 7.83 1l3lB1 VAL 197 HA -0.13 0.06 0.44 -0.75 4.13 3.75 1l3lB1 VAL 197 HB -0.44 -0.00 0.13 -0.04 2.12 1.77 1l3lB1 VAL 197 HG13 -0.90 0.02 0.06 -0.04 0.97 0.11 1l3lB1 VAL 197 HG23 -0.25 -0.01 0.00 -0.04 0.95 0.65 1l3lB1 GLU 198 H -0.10 0.53 -0.17 -0.55 8.60 8.31 1l3lB1 GLU 198 HA 0.09 0.14 0.68 -0.75 4.29 4.45 1l3lB1 GLU 198 HB2 0.13 0.02 -0.02 -0.04 2.09 2.18 1l3lB1 GLU 198 HB3 0.23 -0.06 0.07 -0.04 1.99 2.19 1l3lB1 GLU 198 HG2 0.13 0.02 -0.06 -0.04 2.34 2.39 1l3lB1 GLU 198 HG3 0.51 -0.08 -0.09 -0.04 2.34 2.64 1l3lB1 GLY 199 H -0.03 0.24 -0.62 -0.55 8.43 7.48 1l3lB1 GLY 199 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 1l3lB1 GLY 199 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1l3lB1 VAL 200 H -0.01 0.51 0.04 -0.55 8.24 8.23 1l3lB1 VAL 200 HA 0.02 0.20 0.85 -0.75 4.13 4.44 1l3lB1 VAL 200 HB 0.02 -0.21 0.13 -0.04 2.12 2.02 1l3lB1 VAL 200 HG13 0.10 0.08 -0.23 -0.04 0.97 0.88 1l3lB1 VAL 200 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.63 1l3lB1 LYS 201 H -0.00 0.13 0.14 -0.55 8.42 8.13 1l3lB1 LYS 201 HA 0.01 0.21 0.63 -0.75 4.32 4.42 1l3lB1 LYS 201 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.87 1l3lB1 LYS 201 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 1l3lB1 LYS 201 HG2 0.01 0.08 0.01 -0.04 1.46 1.53 1l3lB1 LYS 201 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 1l3lB1 LYS 201 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1l3lB1 LYS 201 HD3 0.01 0.08 0.01 -0.04 1.68 1.74 1l3lB1 LYS 201 HE2 0.01 -0.14 -0.01 -0.04 2.99 2.81 1l3lB1 LYS 201 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1l3lB1 TYR 202 H 0.12 0.24 0.21 -0.55 8.29 8.31 1l3lB1 TYR 202 HA -0.10 0.09 0.46 -0.75 4.56 4.26 1l3lB1 TYR 202 HB2 -0.06 0.08 0.19 -0.04 3.06 3.23 1l3lB1 TYR 202 HB3 -0.04 -0.02 0.19 -0.04 2.98 3.06 1l3lB1 TYR 202 HD2 -0.05 0.01 -0.01 -0.04 7.15 7.06 1l3lB1 TYR 202 HE2 -0.03 0.04 0.00 -0.04 6.85 6.82 1l3lB1 ASN 203 H 0.07 0.10 -0.15 -0.55 8.53 8.01 1l3lB1 ASN 203 HA -0.22 0.11 0.44 -0.75 4.76 4.33 1l3lB1 ASN 203 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1l3lB1 ASN 203 HB3 -0.01 0.07 0.01 -0.04 2.79 2.82 1l3lB1 ASN 203 HD21 0.07 0.05 0.01 -0.04 7.03 7.12 1l3lB1 ASN 203 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1l3lB1 SER 204 H -0.08 0.20 -0.51 -0.55 8.46 7.53 1l3lB1 SER 204 HA -0.03 0.10 0.44 -0.75 4.49 4.25 1l3lB1 SER 204 HB2 -0.07 0.21 0.14 -0.04 3.95 4.18 1l3lB1 SER 204 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 1l3lB1 VAL 205 H -0.28 0.36 -0.12 -0.55 8.24 7.64 1l3lB1 VAL 205 HA -0.58 0.05 0.34 -0.75 4.13 3.18 1l3lB1 VAL 205 HB -0.37 0.10 0.08 -0.04 2.12 1.89 1l3lB1 VAL 205 HG13 -0.30 -0.00 -0.18 -0.04 0.97 0.45 1l3lB1 VAL 205 HG23 -0.66 0.01 -0.14 -0.04 0.95 0.13 1l3lB1 ARG 206 H -0.40 0.52 -0.11 -0.55 8.46 7.92 1l3lB1 ARG 206 HA -0.23 0.04 0.36 -0.75 4.34 3.75 1l3lB1 ARG 206 HB2 -0.78 0.03 0.08 -0.04 1.90 1.18 1l3lB1 ARG 206 HB3 -0.33 -0.02 0.13 -0.04 1.80 1.55 1l3lB1 ARG 206 HG2 -0.11 0.03 -0.18 -0.04 1.67 1.37 1l3lB1 ARG 206 HG3 -0.14 -0.01 0.00 -0.04 1.67 1.49 1l3lB1 ARG 206 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1l3lB1 ARG 206 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.98 1l3lB1 VAL 207 H -0.11 0.50 -0.21 -0.55 8.24 7.87 1l3lB1 VAL 207 HA -0.04 0.07 0.46 -0.75 4.13 3.86 1l3lB1 VAL 207 HB -0.02 0.06 0.11 -0.04 2.12 2.24 1l3lB1 VAL 207 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1l3lB1 VAL 207 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 1l3lB1 LYS 208 H -0.00 0.49 -0.17 -0.55 8.42 8.18 1l3lB1 LYS 208 HA 0.06 0.03 0.42 -0.75 4.32 4.08 1l3lB1 LYS 208 HB2 0.22 0.08 0.12 -0.04 1.87 2.25 1l3lB1 LYS 208 HB3 0.20 -0.10 -0.08 -0.04 1.79 1.77 1l3lB1 LYS 208 HG2 0.13 0.22 0.09 -0.04 1.46 1.86 1l3lB1 LYS 208 HG3 0.36 -0.08 -0.07 -0.04 1.46 1.63 1l3lB1 LYS 208 HD2 0.08 0.03 -0.00 -0.04 1.69 1.76 1l3lB1 LYS 208 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 1l3lB1 LYS 208 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.92 1l3lB1 LYS 208 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 1l3lB1 LEU 209 H 0.00 0.51 -0.18 -0.55 8.37 8.16 1l3lB1 LEU 209 HA -0.01 0.05 0.54 -0.75 4.35 4.17 1l3lB1 LEU 209 HB2 -0.04 0.13 0.10 -0.04 1.64 1.80 1l3lB1 LEU 209 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1l3lB1 LEU 209 HG 0.02 -0.03 -0.08 -0.04 1.64 1.52 1l3lB1 LEU 209 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1l3lB1 LEU 209 HD23 0.14 0.03 -0.01 -0.04 0.89 1.01 1l3lB1 ARG 210 H -0.03 0.45 -0.09 -0.55 8.46 8.23 1l3lB1 ARG 210 HA -0.03 0.06 0.42 -0.75 4.34 4.03 1l3lB1 ARG 210 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 1l3lB1 ARG 210 HB3 -0.03 0.01 0.13 -0.04 1.80 1.86 1l3lB1 ARG 210 HG2 -0.02 0.04 0.20 -0.04 1.67 1.85 1l3lB1 ARG 210 HG3 -0.01 0.03 -0.19 -0.04 1.67 1.45 1l3lB1 ARG 210 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1l3lB1 ARG 210 HD3 -0.03 -0.03 -0.10 -0.04 3.22 3.02 1l3lB1 GLU 211 H -0.01 0.34 -0.33 -0.55 8.60 8.06 1l3lB1 GLU 211 HA 0.00 0.04 0.48 -0.75 4.29 4.06 1l3lB1 GLU 211 HB2 0.02 0.11 0.15 -0.04 2.09 2.32 1l3lB1 GLU 211 HB3 0.02 -0.07 -0.01 -0.04 1.99 1.90 1l3lB1 GLU 211 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 1l3lB1 GLU 211 HG3 0.03 -0.09 0.01 -0.04 2.34 2.25 1l3lB1 ALA 212 H -0.03 0.26 -0.31 -0.55 8.40 7.76 1l3lB1 ALA 212 HA -0.06 0.01 0.34 -0.75 4.34 3.87 1l3lB1 ALA 212 HB3 -0.16 0.03 0.16 -0.04 1.41 1.40 1l3lB1 LYS 214 HA 0.01 -0.09 0.36 -0.75 4.32 3.84 1l3lB1 LYS 214 HB2 0.00 0.00 0.16 -0.04 1.87 2.00 1l3lB1 LYS 214 HB3 0.00 0.12 0.17 -0.04 1.79 2.04 1l3lB1 LYS 214 HG2 0.00 0.02 -0.21 -0.04 1.46 1.23 1l3lB1 LYS 214 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1l3lB1 LYS 214 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1l3lB1 LYS 214 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1l3lB1 LYS 214 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1l3lB1 LYS 214 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1l3lB1 ARG 215 H 0.01 0.57 -0.86 -0.55 8.46 7.63 1l3lB1 ARG 215 HA -0.03 0.01 0.46 -0.75 4.34 4.03 1l3lB1 ARG 215 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 1l3lB1 ARG 215 HB3 0.01 0.05 0.14 -0.04 1.80 1.97 1l3lB1 ARG 215 HG2 -0.31 0.03 -0.05 -0.04 1.67 1.30 1l3lB1 ARG 215 HG3 -0.11 -0.03 0.08 -0.04 1.67 1.56 1l3lB1 ARG 215 HD2 -0.41 -0.04 -0.00 -0.04 3.22 2.73 1l3lB1 ARG 215 HD3 -0.20 -0.05 -0.00 -0.04 3.22 2.93 1l3lB1 PHE 216 H 0.25 0.50 0.26 -0.55 8.34 8.81 1l3lB1 PHE 216 HA 0.04 0.12 0.58 -0.75 4.62 4.61 1l3lB1 PHE 216 HB2 -0.12 0.03 0.02 -0.04 3.15 3.04 1l3lB1 PHE 216 HB3 -0.11 -0.05 -0.05 -0.04 3.06 2.81 1l3lB1 PHE 216 HD2 -0.26 0.02 0.00 -0.04 7.28 7.00 1l3lB1 PHE 216 HE2 -0.32 0.06 -0.05 -0.04 7.38 7.02 1l3lB1 PHE 216 HZ -0.21 -0.02 -0.19 -0.04 7.32 6.86 1l3lB1 ASP 217 H 0.07 0.15 -0.46 -0.55 8.40 7.61 1l3lB1 ASP 217 HA 0.02 0.05 0.26 -0.75 4.63 4.21 1l3lB1 ASP 217 HB2 -0.03 0.06 -0.16 -0.04 2.71 2.54 1l3lB1 ASP 217 HB3 -0.01 0.20 0.13 -0.04 2.70 2.98 1l3lB1 VAL 218 H 0.00 0.17 -0.10 -0.55 8.24 7.77 1l3lB1 VAL 218 HA -0.01 0.20 0.84 -0.75 4.13 4.41 1l3lB1 VAL 218 HB -0.23 -0.20 -0.01 -0.04 2.12 1.64 1l3lB1 VAL 218 HG13 -0.61 0.06 -0.38 -0.04 0.97 -0.01 1l3lB1 VAL 218 HG23 -0.10 -0.02 -0.22 -0.04 0.95 0.58 1l3lB1 ARG 219 H 0.15 0.12 0.12 -0.55 8.46 8.30 1l3lB1 ARG 219 HA 0.04 0.24 0.72 -0.75 4.34 4.59 1l3lB1 ARG 219 HB2 0.08 -0.04 0.03 -0.04 1.90 1.93 1l3lB1 ARG 219 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 1l3lB1 ARG 219 HG2 0.11 0.01 -0.03 -0.04 1.67 1.72 1l3lB1 ARG 219 HG3 0.08 0.01 0.00 -0.04 1.67 1.72 1l3lB1 ARG 219 HD2 0.06 0.02 -0.05 -0.04 3.22 3.20 1l3lB1 ARG 219 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.19 1l3lB1 SER 220 H 0.10 0.09 0.01 -0.55 8.46 8.11 1l3lB1 SER 220 HA 0.03 0.31 0.92 -0.75 4.49 5.00 1l3lB1 SER 220 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 1l3lB1 SER 220 HB3 0.05 0.14 -0.13 -0.04 3.93 3.94 1l3lB1 LYS 221 H 0.02 0.24 0.14 -0.55 8.42 8.26 1l3lB1 LYS 221 HA -0.02 0.14 0.38 -0.75 4.32 4.07 1l3lB1 LYS 221 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1l3lB1 LYS 221 HB3 0.00 0.07 -0.00 -0.04 1.79 1.82 1l3lB1 LYS 221 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1l3lB1 LYS 221 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1l3lB1 LYS 221 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1l3lB1 LYS 221 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 1l3lB1 LYS 221 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1l3lB1 LYS 221 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1l3lB1 ALA 222 H 0.03 0.08 -0.16 -0.55 8.40 7.81 1l3lB1 ALA 222 HA 0.02 0.14 0.38 -0.75 4.34 4.13 1l3lB1 ALA 222 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1l3lB1 HIS 223 H 0.13 0.07 -0.40 -0.55 8.41 7.66 1l3lB1 HIS 223 HA 0.01 0.11 0.43 -0.75 4.63 4.43 1l3lB1 HIS 223 HB2 0.02 -0.08 0.09 -0.04 3.26 3.25 1l3lB1 HIS 223 HB3 0.01 0.07 0.09 -0.04 3.20 3.32 1l3lB1 HIS 223 HD2 0.02 -0.10 0.07 -0.04 6.97 6.91 1l3lB1 HIS 223 HE1 0.09 0.10 0.02 -0.04 7.75 7.91 1l3lB1 LEU 224 H 0.01 0.38 -0.09 -0.55 8.37 8.12 1l3lB1 LEU 224 HA -0.23 0.08 0.35 -0.75 4.35 3.79 1l3lB1 LEU 224 HB2 -0.17 0.03 0.01 -0.04 1.64 1.47 1l3lB1 LEU 224 HB3 -0.11 0.03 0.10 -0.04 1.64 1.62 1l3lB1 LEU 224 HG -0.30 -0.02 -0.25 -0.04 1.64 1.03 1l3lB1 LEU 224 HD13 -0.89 0.01 0.02 -0.04 0.93 0.02 1l3lB1 LEU 224 HD23 -0.20 -0.00 -0.02 -0.04 0.89 0.62 1l3lB1 THR 225 H -0.03 0.60 -0.24 -0.55 8.28 8.07 1l3lB1 THR 225 HA -0.06 0.01 0.36 -0.75 4.39 3.94 1l3lB1 THR 225 HB 0.00 0.10 0.12 -0.04 4.32 4.50 1l3lB1 THR 225 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1l3lB1 ALA 226 H 0.03 0.44 -0.22 -0.55 8.40 8.11 1l3lB1 ALA 226 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1l3lB1 ALA 226 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1l3lB1 LEU 227 H 0.06 0.61 -0.06 -0.55 8.37 8.42 1l3lB1 LEU 227 HA 0.01 0.05 0.43 -0.75 4.35 4.08 1l3lB1 LEU 227 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1l3lB1 LEU 227 HB3 0.06 0.00 -0.06 -0.04 1.64 1.60 1l3lB1 LEU 227 HG 0.12 -0.04 0.02 -0.04 1.64 1.70 1l3lB1 LEU 227 HD13 -0.25 0.00 -0.07 -0.04 0.93 0.57 1l3lB1 LEU 227 HD23 -0.22 0.00 -0.01 -0.04 0.89 0.63 1l3lB1 ALA 228 H -0.06 0.56 -0.22 -0.55 8.40 8.13 1l3lB1 ALA 228 HA 0.04 0.04 0.31 -0.75 4.34 3.97 1l3lB1 ALA 228 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.26 1l3lB1 ILE 229 H -0.02 0.59 -0.16 -0.55 8.25 8.11 1l3lB1 ILE 229 HA -0.02 -0.08 0.49 -0.75 4.18 3.81 1l3lB1 ILE 229 HB -0.01 0.10 0.14 -0.04 1.89 2.08 1l3lB1 ILE 229 HG12 -0.03 -0.11 0.01 -0.04 1.49 1.31 1l3lB1 ILE 229 HG13 -0.03 0.13 0.06 -0.04 1.21 1.33 1l3lB1 ILE 229 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1l3lB1 ILE 229 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1l3lB1 ARG 230 H -0.00 0.61 -0.08 -0.55 8.46 8.44 1l3lB1 ARG 230 HA -0.01 0.00 0.40 -0.75 4.34 3.97 1l3lB1 ARG 230 HB2 -0.00 0.09 0.17 -0.04 1.90 2.11 1l3lB1 ARG 230 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.73 1l3lB1 ARG 230 HG2 0.01 0.15 0.10 -0.04 1.67 1.89 1l3lB1 ARG 230 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 1l3lB1 ARG 230 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 1l3lB1 ARG 230 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1l3lB1 ARG 231 H -0.00 0.39 -0.43 -0.55 8.46 7.87 1l3lB1 ARG 231 HA -0.02 0.15 0.73 -0.75 4.34 4.44 1l3lB1 ARG 231 HB2 0.02 0.00 0.04 -0.04 1.90 1.92 1l3lB1 ARG 231 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.85 1l3lB1 ARG 231 HG2 -0.05 0.07 -0.04 -0.04 1.67 1.60 1l3lB1 ARG 231 HG3 -0.08 -0.05 -0.04 -0.04 1.67 1.46 1l3lB1 ARG 231 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.11 1l3lB1 ARG 231 HD3 -0.04 0.08 -0.13 -0.04 3.22 3.09 1l3lB1 LYS 232 H -0.01 0.44 -0.43 -0.55 8.42 7.87 1l3lB1 LYS 232 HA -0.01 0.01 0.33 -0.75 4.32 3.89 1l3lB1 LYS 232 HB2 -0.01 0.25 0.10 -0.04 1.87 2.17 1l3lB1 LYS 232 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.86 1l3lB1 LYS 232 HG2 -0.01 0.09 -0.32 -0.04 1.46 1.17 1l3lB1 LYS 232 HG3 -0.01 -0.06 -0.08 -0.04 1.46 1.27 1l3lB1 LYS 232 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 1l3lB1 LYS 232 HD3 -0.02 0.10 0.02 -0.04 1.68 1.74 1l3lB1 LYS 232 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1l3lB1 LYS 232 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.88 1l3lB1 LEU 233 H 0.01 0.58 -0.09 -0.55 8.37 8.32 1l3lB1 LEU 233 HA 0.03 0.12 0.53 -0.75 4.35 4.27 1l3lB1 LEU 233 HB2 0.02 -0.06 -0.05 -0.04 1.64 1.51 1l3lB1 LEU 233 HB3 0.06 -0.13 0.01 -0.04 1.64 1.54 1l3lB1 LEU 233 HG 0.05 0.06 -0.15 -0.04 1.64 1.56 1l3lB1 LEU 233 HD13 0.18 -0.05 -0.29 -0.04 0.93 0.73 1l3lB1 LEU 233 HD23 0.07 0.03 -0.08 -0.04 0.89 0.87 1l3lB1 ILE 234 H -0.02 0.09 -0.37 -0.55 8.25 7.40 1l3lB1 ILE 234 HA -0.04 0.22 0.62 -0.75 4.18 4.22 1l3lB1 ILE 234 HB -0.04 0.02 -0.09 -0.04 1.89 1.74 1l3lB1 ILE 234 HG12 -0.05 0.05 -0.25 -0.04 1.49 1.20 1l3lB1 ILE 234 HG13 -0.04 -0.08 -0.43 -0.04 1.21 0.62 1l3lB1 ILE 234 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.79 1l3lB1 ILE 234 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.59