============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 3 0.840 13.221 68.373 101.124 -99.200 -91.000 HIS 7 0.900 8.671 79.108 87.101 -99.200 -91.000 TYR 34 0.840 11.587 84.427 108.194 -99.200 -91.000 PHE 43 1.000 16.450 72.686 100.586 -99.200 -91.000 HIS 75 0.900 20.837 65.983 82.552 -99.200 -91.000 PHE 83 1.000 13.273 56.992 82.416 -99.200 -91.000 TRP 85 1.040 18.526 65.350 87.490 -99.200 -91.000 TRP6 85 1.020 17.476 64.279 89.321 -99.200 -91.000 TYR 88 0.840 23.807 60.151 80.825 -99.200 -91.000 TRP 89 1.040 23.137 66.884 88.408 -99.200 -91.000 TRP6 89 1.020 22.341 66.707 90.628 -99.200 -91.000 PHE 95 1.000 24.046 64.799 95.941 -99.200 -91.000 HIS 106 0.900 11.385 75.880 84.188 -99.200 -91.000 TRP 113 1.040 11.391 64.695 85.368 -99.200 -91.000 TRP6 113 1.020 13.593 65.469 85.759 -99.200 -91.000 TRP 119 1.040 1.954 56.564 92.019 -99.200 -91.000 TRP6 119 1.020 0.779 58.536 91.446 -99.200 -91.000 PHE 149 1.000 9.509 63.997 102.723 -99.200 -91.000 TRP 150 1.040 5.537 69.421 103.022 -99.200 -91.000 TRP6 150 1.020 7.365 70.869 103.431 -99.200 -91.000 TYR 156 0.840 -3.401 75.145 101.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f2iA1 GLU 2 HA 0.11 -0.00 0.45 -0.75 4.29 4.10 3f2iA1 GLU 2 HB2 0.27 -0.02 0.14 -0.04 2.09 2.43 3f2iA1 GLU 2 HB3 0.13 -0.02 -0.04 -0.04 1.99 2.02 3f2iA1 GLU 2 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 3f2iA1 GLU 2 HG3 0.07 0.02 0.07 -0.04 2.34 2.46 3f2iA1 LEU 3 H -0.00 0.65 0.29 -0.55 8.37 8.76 3f2iA1 LEU 3 HA 0.10 0.20 0.98 -0.75 4.35 4.89 3f2iA1 LEU 3 HB2 0.09 -0.00 -0.04 -0.04 1.64 1.65 3f2iA1 LEU 3 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.52 3f2iA1 LEU 3 HG 0.10 -0.02 -0.12 -0.04 1.64 1.56 3f2iA1 LEU 3 HD13 0.31 0.02 -0.08 -0.04 0.93 1.15 3f2iA1 LEU 3 HD23 0.26 -0.03 -0.13 -0.04 0.89 0.95 3f2iA1 TYR 4 H 0.13 0.65 0.33 -0.55 8.29 8.85 3f2iA1 TYR 4 HA -0.03 0.39 1.15 -0.75 4.56 5.32 3f2iA1 TYR 4 HB2 -0.18 -0.05 0.11 -0.04 3.06 2.90 3f2iA1 TYR 4 HB3 -0.05 0.00 -0.06 -0.04 2.98 2.84 3f2iA1 TYR 4 HD2 0.25 0.04 -0.23 -0.04 7.15 7.17 3f2iA1 TYR 4 HE2 0.50 0.01 -0.12 -0.04 6.85 7.20 3f2iA1 LEU 5 H -0.12 0.62 0.24 -0.55 8.37 8.56 3f2iA1 LEU 5 HA -0.17 0.06 0.86 -0.75 4.35 4.35 3f2iA1 LEU 5 HB2 -0.18 0.07 0.13 -0.04 1.64 1.62 3f2iA1 LEU 5 HB3 -0.22 -0.16 -0.05 -0.04 1.64 1.17 3f2iA1 LEU 5 HG -0.15 -0.04 -0.14 -0.04 1.64 1.26 3f2iA1 LEU 5 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.64 3f2iA1 LEU 5 HD23 -0.15 -0.04 -0.07 -0.04 0.89 0.59 3f2iA1 ILE 6 H -0.19 0.88 0.45 -0.55 8.25 8.84 3f2iA1 ILE 6 HA -0.17 0.41 1.10 -0.75 4.18 4.76 3f2iA1 ILE 6 HB -0.15 -0.12 0.06 -0.04 1.89 1.63 3f2iA1 ILE 6 HG12 -0.10 0.10 -0.33 -0.04 1.49 1.12 3f2iA1 ILE 6 HG13 -0.13 0.00 -0.47 -0.04 1.21 0.56 3f2iA1 ILE 6 HG23 -0.11 0.04 -0.21 -0.04 0.93 0.61 3f2iA1 ILE 6 HD13 -0.13 -0.03 -0.18 -0.04 0.88 0.50 3f2iA1 ARG 7 H -0.20 0.46 0.11 -0.55 8.46 8.27 3f2iA1 ARG 7 HA -0.29 0.04 0.45 -0.75 4.34 3.78 3f2iA1 ARG 7 HB2 -0.24 -0.03 -0.05 -0.04 1.90 1.54 3f2iA1 ARG 7 HB3 -0.25 0.04 0.10 -0.04 1.80 1.65 3f2iA1 ARG 7 HG2 -0.62 0.13 0.02 -0.04 1.67 1.15 3f2iA1 ARG 7 HG3 -0.37 -0.14 0.01 -0.04 1.67 1.13 3f2iA1 ARG 7 HD2 -0.21 0.04 -0.16 -0.04 3.22 2.84 3f2iA1 ARG 7 HD3 -0.25 -0.03 -0.56 -0.04 3.22 2.34 3f2iA1 HIS 8 H -0.38 0.33 0.28 -0.55 8.41 8.10 3f2iA1 HIS 8 HA -0.14 0.08 0.40 -0.75 4.63 4.22 3f2iA1 HIS 8 HB2 -0.12 0.09 -0.20 -0.04 3.26 3.00 3f2iA1 HIS 8 HB3 -0.27 -0.01 -0.02 -0.04 3.20 2.86 3f2iA1 HIS 8 HD2 -0.34 0.02 0.00 -0.04 6.97 6.62 3f2iA1 HIS 8 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.57 3f2iA1 GLY 9 H 0.05 0.12 0.13 -0.55 8.43 8.18 3f2iA1 GLY 9 HA2 -0.02 0.07 0.33 -0.51 4.01 3.87 3f2iA1 GLY 9 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 3f2iA1 ILE 10 H 0.00 0.11 0.13 -0.55 8.25 7.94 3f2iA1 ILE 10 HA 0.05 0.08 0.40 -0.75 4.18 3.95 3f2iA1 ILE 10 HB -0.00 -0.17 0.09 -0.04 1.89 1.77 3f2iA1 ILE 10 HG12 -0.02 0.05 0.05 -0.04 1.49 1.53 3f2iA1 ILE 10 HG13 -0.02 -0.01 0.11 -0.04 1.21 1.25 3f2iA1 ILE 10 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.86 3f2iA1 ILE 10 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 3f2iA1 ALA 11 H 0.04 0.19 0.17 -0.55 8.40 8.25 3f2iA1 ALA 11 HA -0.01 0.00 0.91 -0.75 4.34 4.49 3f2iA1 ALA 11 HB3 -0.06 0.02 -0.22 -0.04 1.41 1.10 3f2iA1 GLU 12 H -0.03 0.51 0.12 -0.55 8.60 8.66 3f2iA1 GLU 12 HA -0.01 -0.05 0.40 -0.75 4.29 3.88 3f2iA1 GLU 12 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 3f2iA1 GLU 12 HB3 -0.02 0.08 0.09 -0.04 1.99 2.11 3f2iA1 GLU 12 HG2 -0.02 0.25 0.07 -0.04 2.34 2.60 3f2iA1 GLU 12 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3f2iA1 ALA 13 H -0.01 0.04 0.17 -0.55 8.40 8.05 3f2iA1 ALA 13 HA -0.01 0.07 0.54 -0.75 4.34 4.18 3f2iA1 ALA 13 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 3f2iA1 GLN 14 H -0.01 0.03 0.09 -0.55 8.47 8.03 3f2iA1 GLN 14 HA -0.02 0.14 0.25 -0.75 4.36 3.99 3f2iA1 GLN 14 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 3f2iA1 GLN 14 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.08 3f2iA1 GLN 14 HG2 -0.01 0.06 0.11 -0.04 2.40 2.52 3f2iA1 GLN 14 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.39 3f2iA1 GLN 14 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 3f2iA1 GLN 14 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 3f2iA1 ILE 18 HA -0.01 -0.03 0.15 -0.75 4.18 3.54 3f2iA1 ILE 18 HB -0.01 -0.16 0.15 -0.04 1.89 1.83 3f2iA1 ILE 18 HG12 -0.02 0.10 -0.22 -0.04 1.49 1.31 3f2iA1 ILE 18 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 3f2iA1 ILE 18 HG23 -0.01 0.01 0.05 -0.04 0.93 0.94 3f2iA1 ILE 18 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 3f2iA1 LYS 19 H -0.02 0.10 0.09 -0.55 8.42 8.04 3f2iA1 LYS 19 HA -0.02 0.05 0.45 -0.75 4.32 4.04 3f2iA1 LYS 19 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 3f2iA1 LYS 19 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.73 3f2iA1 LYS 19 HG2 -0.02 0.04 0.07 -0.04 1.46 1.52 3f2iA1 LYS 19 HG3 -0.01 0.03 0.11 -0.04 1.46 1.54 3f2iA1 LYS 19 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 3f2iA1 LYS 19 HD3 -0.02 0.00 0.03 -0.04 1.68 1.66 3f2iA1 LYS 19 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 3f2iA1 LYS 19 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 3f2iA1 ASP 20 H -0.03 0.17 0.26 -0.55 8.40 8.25 3f2iA1 ASP 20 HA -0.03 0.17 0.38 -0.75 4.63 4.39 3f2iA1 ASP 20 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 3f2iA1 ASP 20 HB3 -0.03 0.03 0.21 -0.04 2.70 2.86 3f2iA1 GLU 21 H -0.04 0.04 -0.38 -0.55 8.60 7.67 3f2iA1 GLU 21 HA -0.07 0.09 0.48 -0.75 4.29 4.03 3f2iA1 GLU 21 HB2 -0.04 0.05 -0.05 -0.04 2.09 2.01 3f2iA1 GLU 21 HB3 -0.05 -0.02 0.11 -0.04 1.99 1.99 3f2iA1 GLU 21 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 3f2iA1 GLU 21 HG3 -0.07 -0.00 0.01 -0.04 2.34 2.24 3f2iA1 GLU 22 H -0.04 0.55 -0.38 -0.55 8.60 8.18 3f2iA1 GLU 22 HA -0.03 0.10 0.78 -0.75 4.29 4.39 3f2iA1 GLU 22 HB2 -0.02 0.16 0.04 -0.04 2.09 2.23 3f2iA1 GLU 22 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 3f2iA1 GLU 22 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 3f2iA1 GLU 22 HG3 -0.02 -0.12 -0.12 -0.04 2.34 2.04 3f2iA1 ARG 23 H -0.05 0.24 -0.35 -0.55 8.46 7.76 3f2iA1 ARG 23 HA -0.03 0.02 0.37 -0.75 4.34 3.95 3f2iA1 ARG 23 HB2 -0.07 -0.03 0.06 -0.04 1.90 1.83 3f2iA1 ARG 23 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.72 3f2iA1 ARG 23 HG2 -0.03 0.03 -0.11 -0.04 1.67 1.52 3f2iA1 ARG 23 HG3 -0.04 0.10 0.21 -0.04 1.67 1.90 3f2iA1 ARG 23 HD2 -0.02 0.19 -0.37 -0.04 3.22 2.97 3f2iA1 ARG 23 HD3 -0.03 -0.14 -0.12 -0.04 3.22 2.89 3f2iA1 GLU 24 H -0.03 0.11 0.20 -0.55 8.60 8.34 3f2iA1 GLU 24 HA -0.05 0.15 0.76 -0.75 4.29 4.40 3f2iA1 GLU 24 HB2 -0.02 0.00 0.07 -0.04 2.09 2.09 3f2iA1 GLU 24 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 3f2iA1 GLU 24 HG2 -0.03 -0.03 -0.11 -0.04 2.34 2.14 3f2iA1 GLU 24 HG3 -0.02 0.18 0.00 -0.04 2.34 2.46 3f2iA1 LEU 25 H -0.03 0.12 0.08 -0.55 8.37 8.00 3f2iA1 LEU 25 HA -0.02 0.19 0.55 -0.75 4.35 4.32 3f2iA1 LEU 25 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 3f2iA1 LEU 25 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 3f2iA1 LEU 25 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 3f2iA1 LEU 25 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 3f2iA1 LEU 25 HD23 0.00 -0.03 -0.26 -0.04 0.89 0.56 3f2iA1 THR 26 H -0.01 0.37 0.17 -0.55 8.28 8.27 3f2iA1 THR 26 HA -0.01 0.23 0.61 -0.75 4.39 4.47 3f2iA1 THR 26 HB -0.01 -0.05 0.12 -0.04 4.32 4.33 3f2iA1 THR 26 HG23 -0.01 0.02 -0.29 -0.04 1.22 0.91 3f2iA1 GLN 27 H -0.01 0.21 0.15 -0.55 8.47 8.28 3f2iA1 GLN 27 HA -0.01 0.15 0.40 -0.75 4.36 4.15 3f2iA1 GLN 27 HB2 -0.01 0.07 0.06 -0.04 2.15 2.23 3f2iA1 GLN 27 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 3f2iA1 GLN 27 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 3f2iA1 GLN 27 HG3 -0.01 0.09 0.03 -0.04 2.39 2.46 3f2iA1 GLN 27 HE21 -0.01 0.04 0.08 -0.04 6.97 7.05 3f2iA1 GLN 27 HE22 -0.01 0.08 0.09 -0.04 7.69 7.81 3f2iA1 GLU 28 H -0.01 0.09 -0.14 -0.55 8.60 8.00 3f2iA1 GLU 28 HA -0.01 0.15 0.50 -0.75 4.29 4.18 3f2iA1 GLU 28 HB2 -0.01 0.06 0.06 -0.04 2.09 2.16 3f2iA1 GLU 28 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 3f2iA1 GLU 28 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 3f2iA1 GLU 28 HG3 -0.01 0.02 -0.23 -0.04 2.34 2.07 3f2iA1 GLY 29 H -0.01 0.02 -0.45 -0.55 8.43 7.44 3f2iA1 GLY 29 HA2 -0.01 -0.02 0.47 -0.51 4.01 3.95 3f2iA1 GLY 29 HA3 -0.00 0.23 0.34 -0.51 4.01 4.06 3f2iA1 LYS 30 H -0.01 0.52 -0.16 -0.55 8.42 8.22 3f2iA1 LYS 30 HA -0.00 0.07 0.40 -0.75 4.32 4.03 3f2iA1 LYS 30 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 3f2iA1 LYS 30 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 3f2iA1 LYS 30 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3f2iA1 LYS 30 HG3 -0.01 0.16 -0.10 -0.04 1.46 1.47 3f2iA1 LYS 30 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3f2iA1 LYS 30 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 3f2iA1 LYS 30 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 3f2iA1 LYS 30 HE3 -0.01 0.10 -0.27 -0.04 2.99 2.77 3f2iA1 GLN 31 H -0.01 0.31 -0.23 -0.55 8.47 7.99 3f2iA1 GLN 31 HA -0.01 0.07 0.39 -0.75 4.36 4.05 3f2iA1 GLN 31 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 3f2iA1 GLN 31 HB3 -0.01 0.01 0.20 -0.04 2.02 2.18 3f2iA1 GLN 31 HG2 -0.02 -0.00 -0.26 -0.04 2.40 2.09 3f2iA1 GLN 31 HG3 -0.02 0.01 0.01 -0.04 2.39 2.35 3f2iA1 GLN 31 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 3f2iA1 GLN 31 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.63 3f2iA1 LYS 32 H -0.01 0.61 -0.02 -0.55 8.42 8.44 3f2iA1 LYS 32 HA -0.01 0.01 0.38 -0.75 4.32 3.94 3f2iA1 LYS 32 HB2 -0.02 0.07 0.21 -0.04 1.87 2.09 3f2iA1 LYS 32 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.72 3f2iA1 LYS 32 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 3f2iA1 LYS 32 HG3 -0.02 0.04 0.08 -0.04 1.46 1.52 3f2iA1 LYS 32 HD2 -0.03 -0.07 -0.01 -0.04 1.69 1.55 3f2iA1 LYS 32 HD3 -0.04 0.04 -0.00 -0.04 1.68 1.64 3f2iA1 LYS 32 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 3f2iA1 LYS 32 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 3f2iA1 THR 33 H -0.01 0.45 -0.28 -0.55 8.28 7.89 3f2iA1 THR 33 HA -0.01 0.04 0.41 -0.75 4.39 4.09 3f2iA1 THR 33 HB 0.00 0.11 0.14 -0.04 4.32 4.54 3f2iA1 THR 33 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 3f2iA1 GLU 34 H 0.01 0.48 -0.19 -0.55 8.60 8.35 3f2iA1 GLU 34 HA 0.04 0.03 0.46 -0.75 4.29 4.07 3f2iA1 GLU 34 HB2 0.00 0.14 0.24 -0.04 2.09 2.43 3f2iA1 GLU 34 HB3 0.01 -0.05 0.03 -0.04 1.99 1.95 3f2iA1 GLU 34 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 3f2iA1 GLU 34 HG3 0.01 0.28 0.11 -0.04 2.34 2.70 3f2iA1 LYS 35 H 0.01 0.52 -0.06 -0.55 8.42 8.33 3f2iA1 LYS 35 HA 0.03 -0.01 0.37 -0.75 4.32 3.96 3f2iA1 LYS 35 HB2 0.01 0.11 0.19 -0.04 1.87 2.14 3f2iA1 LYS 35 HB3 0.03 0.01 -0.06 -0.04 1.79 1.72 3f2iA1 LYS 35 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3f2iA1 LYS 35 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 3f2iA1 LYS 35 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.56 3f2iA1 LYS 35 HD3 -0.02 0.12 -0.06 -0.04 1.68 1.68 3f2iA1 LYS 35 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 3f2iA1 LYS 35 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3f2iA1 VAL 36 H 0.03 0.47 -0.18 -0.55 8.24 8.01 3f2iA1 VAL 36 HA 0.06 0.03 0.38 -0.75 4.13 3.84 3f2iA1 VAL 36 HB 0.01 0.11 0.17 -0.04 2.12 2.37 3f2iA1 VAL 36 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 3f2iA1 VAL 36 HG23 -0.01 0.06 0.06 -0.04 0.95 1.02 3f2iA1 ALA 37 H 0.06 0.58 -0.09 -0.55 8.40 8.40 3f2iA1 ALA 37 HA 0.07 0.02 0.39 -0.75 4.34 4.07 3f2iA1 ALA 37 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3f2iA1 TYR 38 H 0.18 0.70 -0.02 -0.55 8.29 8.60 3f2iA1 TYR 38 HA 0.01 0.05 0.44 -0.75 4.56 4.31 3f2iA1 TYR 38 HB2 0.01 -0.03 0.11 -0.04 3.06 3.12 3f2iA1 TYR 38 HB3 0.01 0.10 0.15 -0.04 2.98 3.20 3f2iA1 TYR 38 HD2 0.01 0.05 -0.11 -0.04 7.15 7.07 3f2iA1 TYR 38 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3f2iA1 ARG 39 H 0.17 0.52 -0.28 -0.55 8.46 8.31 3f2iA1 ARG 39 HA 0.07 -0.05 0.43 -0.75 4.34 4.04 3f2iA1 ARG 39 HB2 0.14 0.09 0.12 -0.04 1.90 2.21 3f2iA1 ARG 39 HB3 0.10 0.12 0.13 -0.04 1.80 2.11 3f2iA1 ARG 39 HG2 0.12 0.02 -0.03 -0.04 1.67 1.74 3f2iA1 ARG 39 HG3 0.11 -0.06 -0.02 -0.04 1.67 1.66 3f2iA1 ARG 39 HD2 0.15 -0.12 -0.01 -0.04 3.22 3.19 3f2iA1 ARG 39 HD3 0.11 0.31 0.08 -0.04 3.22 3.67 3f2iA1 LEU 40 H 0.06 0.64 -0.08 -0.55 8.37 8.44 3f2iA1 LEU 40 HA 0.09 -0.00 0.34 -0.75 4.35 4.03 3f2iA1 LEU 40 HB2 0.04 0.14 0.14 -0.04 1.64 1.92 3f2iA1 LEU 40 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.53 3f2iA1 LEU 40 HG 0.09 0.18 0.00 -0.04 1.64 1.87 3f2iA1 LEU 40 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.86 3f2iA1 LEU 40 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.96 3f2iA1 VAL 41 H -0.08 0.37 -0.41 -0.55 8.24 7.58 3f2iA1 VAL 41 HA -0.12 0.12 0.43 -0.75 4.13 3.81 3f2iA1 VAL 41 HB -0.29 0.14 0.22 -0.04 2.12 2.16 3f2iA1 VAL 41 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 3f2iA1 VAL 41 HG23 -0.06 0.12 0.00 -0.04 0.95 0.97 3f2iA1 LYS 42 H -0.24 0.49 0.02 -0.55 8.42 8.13 3f2iA1 LYS 42 HA -0.14 -0.03 0.39 -0.75 4.32 3.79 3f2iA1 LYS 42 HB2 -0.17 0.13 0.22 -0.04 1.87 2.01 3f2iA1 LYS 42 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 3f2iA1 LYS 42 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.33 3f2iA1 LYS 42 HG3 -0.09 -0.05 0.08 -0.04 1.46 1.36 3f2iA1 LYS 42 HD2 -0.33 -0.00 0.02 -0.04 1.69 1.34 3f2iA1 LYS 42 HD3 -0.88 0.10 0.06 -0.04 1.68 0.92 3f2iA1 LYS 42 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 3f2iA1 LYS 42 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.87 3f2iA1 LEU 43 H -0.05 0.40 -0.52 -0.55 8.37 7.65 3f2iA1 LEU 43 HA -0.04 0.02 0.50 -0.75 4.35 4.07 3f2iA1 LEU 43 HB2 0.04 0.09 0.05 -0.04 1.64 1.77 3f2iA1 LEU 43 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.63 3f2iA1 LEU 43 HG 0.05 0.22 -0.01 -0.04 1.64 1.86 3f2iA1 LEU 43 HD13 0.22 -0.02 -0.07 -0.04 0.93 1.01 3f2iA1 LEU 43 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 3f2iA1 GLY 44 H -0.09 0.43 -0.73 -0.55 8.43 7.49 3f2iA1 GLY 44 HA2 -0.09 0.03 0.28 -0.51 4.01 3.71 3f2iA1 GLY 44 HA3 -0.08 -0.08 0.33 -0.51 4.01 3.66 3f2iA1 ARG 45 H -0.14 0.49 -0.07 -0.55 8.46 8.19 3f2iA1 ARG 45 HA -0.23 0.09 0.78 -0.75 4.34 4.22 3f2iA1 ARG 45 HB2 -0.22 0.08 0.02 -0.04 1.90 1.75 3f2iA1 ARG 45 HB3 -0.54 -0.07 -0.11 -0.04 1.80 1.03 3f2iA1 ARG 45 HG2 -0.02 0.08 -0.18 -0.04 1.67 1.51 3f2iA1 ARG 45 HG3 0.12 -0.11 -0.06 -0.04 1.67 1.58 3f2iA1 ARG 45 HD2 0.15 -0.08 -0.08 -0.04 3.22 3.17 3f2iA1 ARG 45 HD3 -0.18 -0.02 -0.04 -0.04 3.22 2.93 3f2iA1 GLN 46 H -0.34 0.23 0.18 -0.55 8.47 8.00 3f2iA1 GLN 46 HA -0.37 0.32 0.92 -0.75 4.36 4.47 3f2iA1 GLN 46 HB2 -0.10 -0.01 0.01 -0.04 2.15 2.00 3f2iA1 GLN 46 HB3 -0.14 0.02 -0.16 -0.04 2.02 1.70 3f2iA1 GLN 46 HG2 -0.06 -0.04 -0.03 -0.04 2.40 2.23 3f2iA1 GLN 46 HG3 -0.11 0.02 0.11 -0.04 2.39 2.37 3f2iA1 GLN 46 HE21 0.02 -0.11 -0.19 -0.04 6.97 6.65 3f2iA1 GLN 46 HE22 -0.02 0.02 -0.16 -0.04 7.69 7.49 3f2iA1 PHE 47 H -0.12 0.62 0.27 -0.55 8.34 8.56 3f2iA1 PHE 47 HA -0.01 0.35 1.08 -0.75 4.62 5.29 3f2iA1 PHE 47 HB2 0.00 -0.04 -0.06 -0.04 3.15 3.01 3f2iA1 PHE 47 HB3 0.02 -0.06 0.00 -0.04 3.06 2.98 3f2iA1 PHE 47 HD2 -0.04 0.04 -0.26 -0.04 7.28 6.98 3f2iA1 PHE 47 HE2 -0.53 -0.00 -0.20 -0.04 7.38 6.60 3f2iA1 PHE 47 HZ -0.20 0.01 -0.19 -0.04 7.32 6.90 3f2iA1 ASP 48 H 0.13 0.53 0.33 -0.55 8.40 8.84 3f2iA1 ASP 48 HA 0.08 0.04 0.50 -0.75 4.63 4.50 3f2iA1 ASP 48 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 3f2iA1 ASP 48 HB3 0.08 -0.03 0.09 -0.04 2.70 2.80 3f2iA1 LEU 49 H 0.13 0.23 -0.06 -0.55 8.37 8.12 3f2iA1 LEU 49 HA 0.14 0.11 0.54 -0.75 4.35 4.39 3f2iA1 LEU 49 HB2 0.21 0.14 -0.16 -0.04 1.64 1.78 3f2iA1 LEU 49 HB3 0.19 -0.04 -0.11 -0.04 1.64 1.63 3f2iA1 LEU 49 HG 0.29 -0.01 -0.51 -0.04 1.64 1.37 3f2iA1 LEU 49 HD13 0.19 0.00 -0.19 -0.04 0.93 0.89 3f2iA1 LEU 49 HD23 0.53 -0.01 -0.15 -0.04 0.89 1.22 3f2iA1 ILE 50 H 0.12 0.47 0.15 -0.55 8.25 8.45 3f2iA1 ILE 50 HA -0.04 0.24 1.01 -0.75 4.18 4.64 3f2iA1 ILE 50 HB 0.05 -0.01 0.23 -0.04 1.89 2.13 3f2iA1 ILE 50 HG12 -0.01 0.04 -0.17 -0.04 1.49 1.30 3f2iA1 ILE 50 HG13 0.12 -0.03 -0.21 -0.04 1.21 1.05 3f2iA1 ILE 50 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3f2iA1 ILE 50 HD13 0.11 0.00 -0.23 -0.04 0.88 0.71 3f2iA1 VAL 51 H 0.01 0.82 0.31 -0.55 8.24 8.83 3f2iA1 VAL 51 HA 0.10 0.43 0.91 -0.75 4.13 4.82 3f2iA1 VAL 51 HB -0.16 -0.07 0.07 -0.04 2.12 1.92 3f2iA1 VAL 51 HG13 -0.13 -0.04 -0.21 -0.04 0.97 0.55 3f2iA1 VAL 51 HG23 0.25 0.05 -0.14 -0.04 0.95 1.07 3f2iA1 THR 52 H 0.01 0.56 0.43 -0.55 8.28 8.72 3f2iA1 THR 52 HA -0.12 0.20 1.17 -0.75 4.39 4.89 3f2iA1 THR 52 HB -0.05 -0.01 -0.13 -0.04 4.32 4.09 3f2iA1 THR 52 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.05 3f2iA1 SER 53 H -0.12 0.46 0.28 -0.55 8.46 8.54 3f2iA1 SER 53 HA -0.03 0.11 0.47 -0.75 4.49 4.29 3f2iA1 SER 53 HB2 0.01 0.22 -0.07 -0.04 3.95 4.07 3f2iA1 SER 53 HB3 -0.09 0.03 0.19 -0.04 3.93 4.02 3f2iA1 PRO 54 HA 0.01 0.14 0.37 -0.51 4.44 4.45 3f2iA1 PRO 54 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 3f2iA1 PRO 54 HB3 0.01 0.04 -0.00 -0.04 2.02 2.02 3f2iA1 PRO 54 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 3f2iA1 PRO 54 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 3f2iA1 PRO 54 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 3f2iA1 PRO 54 HD3 0.00 0.23 -0.02 -0.04 3.65 3.83 3f2iA1 LEU 55 H 0.05 0.00 -0.23 -0.55 8.37 7.64 3f2iA1 LEU 55 HA -0.01 0.12 0.44 -0.75 4.35 4.15 3f2iA1 LEU 55 HB2 0.17 -0.06 0.07 -0.04 1.64 1.77 3f2iA1 LEU 55 HB3 0.01 0.02 0.07 -0.04 1.64 1.69 3f2iA1 LEU 55 HG -0.07 0.06 0.14 -0.04 1.64 1.72 3f2iA1 LEU 55 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.90 3f2iA1 LEU 55 HD23 -0.37 0.01 0.06 -0.04 0.89 0.56 3f2iA1 ILE 56 H -0.03 0.37 0.24 -0.55 8.25 8.29 3f2iA1 ILE 56 HA -0.02 0.07 0.34 -0.75 4.18 3.81 3f2iA1 ILE 56 HB -0.04 0.20 -0.12 -0.04 1.89 1.88 3f2iA1 ILE 56 HG12 -0.03 0.12 0.24 -0.04 1.49 1.78 3f2iA1 ILE 56 HG13 -0.02 0.06 0.05 -0.04 1.21 1.25 3f2iA1 ILE 56 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3f2iA1 ILE 56 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 3f2iA1 ARG 57 H -0.08 0.18 -0.18 -0.55 8.46 7.82 3f2iA1 ARG 57 HA -0.12 -0.00 0.31 -0.75 4.34 3.77 3f2iA1 ARG 57 HB2 -0.32 -0.10 0.00 -0.04 1.90 1.44 3f2iA1 ARG 57 HB3 -0.73 0.04 -0.09 -0.04 1.80 0.99 3f2iA1 ARG 57 HG2 -0.19 0.07 -0.11 -0.04 1.67 1.40 3f2iA1 ARG 57 HG3 -0.16 0.03 0.03 -0.04 1.67 1.52 3f2iA1 ARG 57 HD2 -0.59 0.01 -0.08 -0.04 3.22 2.52 3f2iA1 ARG 57 HD3 -0.17 0.04 -0.06 -0.04 3.22 2.99 3f2iA1 ALA 58 H -0.07 0.12 -0.29 -0.55 8.40 7.62 3f2iA1 ALA 58 HA -0.08 0.02 0.42 -0.75 4.34 3.94 3f2iA1 ALA 58 HB3 -0.18 0.06 0.04 -0.04 1.41 1.30 3f2iA1 ARG 59 H -0.03 0.58 -0.09 -0.55 8.46 8.37 3f2iA1 ARG 59 HA -0.02 0.02 0.33 -0.75 4.34 3.92 3f2iA1 ARG 59 HB2 -0.01 0.16 -0.02 -0.04 1.90 1.99 3f2iA1 ARG 59 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 3f2iA1 ARG 59 HG2 -0.00 -0.04 -0.18 -0.04 1.67 1.41 3f2iA1 ARG 59 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.57 3f2iA1 ARG 59 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3f2iA1 ARG 59 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3f2iA1 GLN 60 H -0.03 0.69 -0.14 -0.55 8.47 8.44 3f2iA1 GLN 60 HA -0.01 0.03 0.39 -0.75 4.36 4.02 3f2iA1 GLN 60 HB2 -0.03 0.09 0.09 -0.04 2.15 2.26 3f2iA1 GLN 60 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 3f2iA1 GLN 60 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.36 3f2iA1 GLN 60 HG3 -0.03 0.29 0.10 -0.04 2.39 2.71 3f2iA1 GLN 60 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 3f2iA1 GLN 60 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 3f2iA1 THR 61 H -0.03 0.39 -0.31 -0.55 8.28 7.79 3f2iA1 THR 61 HA -0.01 0.02 0.54 -0.75 4.39 4.18 3f2iA1 THR 61 HB -0.03 0.21 0.23 -0.04 4.32 4.68 3f2iA1 THR 61 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.08 3f2iA1 ALA 62 H -0.03 0.57 -0.06 -0.55 8.40 8.34 3f2iA1 ALA 62 HA -0.02 0.06 0.41 -0.75 4.34 4.04 3f2iA1 ALA 62 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 3f2iA1 GLU 63 H -0.00 0.48 -0.22 -0.55 8.60 8.32 3f2iA1 GLU 63 HA 0.02 0.06 0.46 -0.75 4.29 4.08 3f2iA1 GLU 63 HB2 0.01 0.08 0.10 -0.04 2.09 2.23 3f2iA1 GLU 63 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3f2iA1 GLU 63 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.25 3f2iA1 GLU 63 HG3 0.00 0.51 0.07 -0.04 2.34 2.88 3f2iA1 ILE 64 H 0.01 0.36 -0.27 -0.55 8.25 7.80 3f2iA1 ILE 64 HA 0.02 0.02 0.41 -0.75 4.18 3.87 3f2iA1 ILE 64 HB 0.01 0.16 0.11 -0.04 1.89 2.13 3f2iA1 ILE 64 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 3f2iA1 ILE 64 HG13 0.00 0.32 0.18 -0.04 1.21 1.67 3f2iA1 ILE 64 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3f2iA1 ILE 64 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 3f2iA1 LEU 65 H 0.02 0.32 -0.35 -0.55 8.37 7.81 3f2iA1 LEU 65 HA 0.06 0.05 0.43 -0.75 4.35 4.14 3f2iA1 LEU 65 HB2 0.03 0.10 0.08 -0.04 1.64 1.81 3f2iA1 LEU 65 HB3 0.10 -0.00 -0.07 -0.04 1.64 1.62 3f2iA1 LEU 65 HG 0.01 0.16 0.04 -0.04 1.64 1.81 3f2iA1 LEU 65 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3f2iA1 LEU 65 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.86 3f2iA1 LEU 66 H 0.04 0.38 -0.29 -0.55 8.37 7.95 3f2iA1 LEU 66 HA 0.07 0.02 0.35 -0.75 4.35 4.04 3f2iA1 LEU 66 HB2 0.05 0.05 0.02 -0.04 1.64 1.71 3f2iA1 LEU 66 HB3 0.04 0.04 0.12 -0.04 1.64 1.80 3f2iA1 LEU 66 HG 0.04 0.03 -0.23 -0.04 1.64 1.43 3f2iA1 LEU 66 HD13 0.06 0.06 -0.50 -0.04 0.93 0.51 3f2iA1 LEU 66 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.74 3f2iA1 ALA 67 H 0.03 0.59 -0.13 -0.55 8.40 8.34 3f2iA1 ALA 67 HA 0.03 0.04 0.42 -0.75 4.34 4.07 3f2iA1 ALA 67 HB3 0.03 -0.01 0.09 -0.04 1.41 1.47 3f2iA1 SER 68 H 0.04 0.42 -0.30 -0.55 8.46 8.08 3f2iA1 SER 68 HA 0.05 -0.02 0.33 -0.75 4.49 4.09 3f2iA1 SER 68 HB2 0.06 -0.05 -0.01 -0.04 3.95 3.91 3f2iA1 SER 68 HB3 0.06 0.07 0.13 -0.04 3.93 4.14 3f2iA1 GLY 69 H 0.03 0.33 -0.89 -0.55 8.43 7.36 3f2iA1 GLY 69 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 3f2iA1 GLY 69 HA3 0.00 0.07 0.60 -0.51 4.01 4.18 3f2iA1 LEU 70 H 0.03 0.20 -0.19 -0.55 8.37 7.87 3f2iA1 LEU 70 HA -0.08 0.15 0.35 -0.75 4.35 4.01 3f2iA1 LEU 70 HB2 0.08 0.17 0.11 -0.04 1.64 1.96 3f2iA1 LEU 70 HB3 0.22 -0.10 -0.15 -0.04 1.64 1.56 3f2iA1 LEU 70 HG -0.23 -0.03 -0.12 -0.04 1.64 1.22 3f2iA1 LEU 70 HD13 -0.09 0.02 -0.14 -0.04 0.93 0.68 3f2iA1 LEU 70 HD23 0.21 -0.04 -0.04 -0.04 0.89 0.97 3f2iA1 SER 71 H 0.06 0.26 -0.20 -0.55 8.46 8.04 3f2iA1 SER 71 HA 0.06 0.18 0.57 -0.75 4.49 4.54 3f2iA1 SER 71 HB2 0.25 0.04 -0.23 -0.04 3.95 3.98 3f2iA1 SER 71 HB3 0.14 -0.06 -0.18 -0.04 3.93 3.79 3f2iA1 CYS 72 H 0.07 0.15 0.18 -0.55 8.50 8.35 3f2iA1 CYS 72 HA 0.04 0.23 0.89 -0.75 4.58 4.99 3f2iA1 CYS 72 HB2 0.05 0.02 0.07 -0.04 2.97 3.06 3f2iA1 CYS 72 HB3 0.04 -0.04 0.10 -0.04 2.97 3.02 3f2iA1 GLN 73 H 0.09 0.10 0.13 -0.55 8.47 8.23 3f2iA1 GLN 73 HA 0.07 0.19 0.99 -0.75 4.36 4.86 3f2iA1 GLN 73 HB2 0.12 0.10 0.22 -0.04 2.15 2.54 3f2iA1 GLN 73 HB3 0.11 -0.04 0.02 -0.04 2.02 2.07 3f2iA1 GLN 73 HG2 0.08 -0.04 -0.06 -0.04 2.40 2.34 3f2iA1 GLN 73 HG3 0.09 0.03 0.03 -0.04 2.39 2.50 3f2iA1 GLN 73 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 3f2iA1 GLN 73 HE22 0.05 -0.06 -0.20 -0.04 7.69 7.44 3f2iA1 LEU 74 H 0.08 0.22 0.09 -0.55 8.37 8.22 3f2iA1 LEU 74 HA 0.09 0.27 0.99 -0.75 4.35 4.95 3f2iA1 LEU 74 HB2 0.06 0.05 -0.17 -0.04 1.64 1.53 3f2iA1 LEU 74 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 3f2iA1 LEU 74 HG 0.05 -0.05 -0.27 -0.04 1.64 1.33 3f2iA1 LEU 74 HD13 0.03 0.10 -0.05 -0.04 0.93 0.98 3f2iA1 LEU 74 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 3f2iA1 GLU 75 H 0.15 0.55 0.23 -0.55 8.60 8.98 3f2iA1 GLU 75 HA 0.13 0.16 0.92 -0.75 4.29 4.75 3f2iA1 GLU 75 HB2 0.21 0.01 -0.06 -0.04 2.09 2.21 3f2iA1 GLU 75 HB3 0.34 -0.00 -0.05 -0.04 1.99 2.23 3f2iA1 GLU 75 HG2 0.35 -0.01 -0.19 -0.04 2.34 2.45 3f2iA1 GLU 75 HG3 0.22 -0.00 0.08 -0.04 2.34 2.60 3f2iA1 GLU 76 H 0.14 0.24 0.20 -0.55 8.60 8.63 3f2iA1 GLU 76 HA 0.06 0.14 1.02 -0.75 4.29 4.75 3f2iA1 GLU 76 HB2 0.03 0.06 -0.11 -0.04 2.09 2.02 3f2iA1 GLU 76 HB3 0.04 0.03 -0.19 -0.04 1.99 1.82 3f2iA1 GLU 76 HG2 0.07 -0.01 0.04 -0.04 2.34 2.39 3f2iA1 GLU 76 HG3 0.06 -0.05 -0.04 -0.04 2.34 2.26 3f2iA1 SER 77 H 0.01 0.44 0.16 -0.55 8.46 8.53 3f2iA1 SER 77 HA 0.08 0.22 0.91 -0.75 4.49 4.94 3f2iA1 SER 77 HB2 0.12 -0.05 0.06 -0.04 3.95 4.05 3f2iA1 SER 77 HB3 0.12 0.14 -0.14 -0.04 3.93 4.01 3f2iA1 ASN 78 H -0.05 0.26 0.15 -0.55 8.53 8.35 3f2iA1 ASN 78 HA 0.00 0.09 0.50 -0.75 4.76 4.59 3f2iA1 ASN 78 HB2 -0.08 0.04 0.10 -0.04 2.88 2.90 3f2iA1 ASN 78 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 3f2iA1 ASN 78 HD21 0.00 0.04 0.01 -0.04 7.03 7.05 3f2iA1 ASN 78 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 3f2iA1 HIS 79 H -0.05 0.10 -0.32 -0.55 8.41 7.59 3f2iA1 HIS 79 HA 0.21 0.03 0.37 -0.75 4.63 4.48 3f2iA1 HIS 79 HB2 0.39 0.05 -0.08 -0.04 3.26 3.58 3f2iA1 HIS 79 HB3 0.49 0.01 -0.06 -0.04 3.20 3.59 3f2iA1 HIS 79 HD2 0.24 -0.03 -0.05 -0.04 6.97 7.09 3f2iA1 HIS 79 HE1 0.37 0.15 -0.14 -0.04 7.75 8.09 3f2iA1 LEU 80 H 0.03 0.32 -0.51 -0.55 8.37 7.66 3f2iA1 LEU 80 HA -0.38 0.10 0.46 -0.75 4.35 3.78 3f2iA1 LEU 80 HB2 -0.12 0.20 -0.09 -0.04 1.64 1.59 3f2iA1 LEU 80 HB3 -0.21 -0.05 -0.01 -0.04 1.64 1.33 3f2iA1 LEU 80 HG -0.47 -0.01 -0.17 -0.04 1.64 0.94 3f2iA1 LEU 80 HD13 -0.41 -0.01 -0.28 -0.04 0.93 0.19 3f2iA1 LEU 80 HD23 -0.22 0.03 -0.32 -0.04 0.89 0.34 3f2iA1 ALA 81 H 0.01 0.42 -0.42 -0.55 8.40 7.86 3f2iA1 ALA 81 HA -0.02 0.01 0.53 -0.75 4.34 4.11 3f2iA1 ALA 81 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 3f2iA1 PRO 82 HA -0.14 0.05 0.36 -0.51 4.44 4.20 3f2iA1 PRO 82 HB2 -0.13 0.02 0.03 -0.04 2.28 2.16 3f2iA1 PRO 82 HB3 -0.16 0.06 0.12 -0.04 2.02 1.99 3f2iA1 PRO 82 HG2 -0.38 0.03 0.10 -0.04 2.03 1.74 3f2iA1 PRO 82 HG3 -0.73 0.04 0.11 -0.04 2.03 1.41 3f2iA1 PRO 82 HD2 -0.18 0.09 0.21 -0.04 3.68 3.76 3f2iA1 PRO 82 HD3 -0.34 0.09 0.27 -0.04 3.65 3.63 3f2iA1 ASN 83 H -0.03 -0.00 -0.58 -0.55 8.53 7.38 3f2iA1 ASN 83 HA 0.03 0.26 0.94 -0.75 4.76 5.24 3f2iA1 ASN 83 HB2 0.04 0.01 0.15 -0.04 2.88 3.04 3f2iA1 ASN 83 HB3 0.00 -0.00 -0.03 -0.04 2.79 2.72 3f2iA1 ASN 83 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3f2iA1 ASN 83 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 3f2iA1 GLY 84 H 0.06 0.51 -0.19 -0.55 8.43 8.27 3f2iA1 GLY 84 HA2 0.21 0.05 0.63 -0.51 4.01 4.40 3f2iA1 GLY 84 HA3 0.26 0.20 0.36 -0.51 4.01 4.32 3f2iA1 ASN 85 H 0.28 0.13 0.18 -0.55 8.53 8.58 3f2iA1 ASN 85 HA 0.30 0.27 0.96 -0.75 4.76 5.54 3f2iA1 ASN 85 HB2 0.13 0.01 0.08 -0.04 2.88 3.07 3f2iA1 ASN 85 HB3 0.16 0.15 -0.10 -0.04 2.79 2.95 3f2iA1 ASN 85 HD21 0.15 0.04 -0.02 -0.04 7.03 7.16 3f2iA1 ASN 85 HD22 0.24 0.02 -0.06 -0.04 7.74 7.90 3f2iA1 ILE 86 H -0.42 0.24 0.10 -0.55 8.25 7.63 3f2iA1 ILE 86 HA -1.95 0.09 0.30 -0.75 4.18 1.87 3f2iA1 ILE 86 HB -2.57 0.05 0.10 -0.04 1.89 -0.58 3f2iA1 ILE 86 HG12 -0.73 -0.01 -0.23 -0.04 1.49 0.48 3f2iA1 ILE 86 HG13 -1.22 0.01 -0.00 -0.04 1.21 -0.04 3f2iA1 ILE 86 HG23 -1.17 0.02 0.01 -0.04 0.93 -0.26 3f2iA1 ILE 86 HD13 -0.51 0.01 -0.04 -0.04 0.88 0.30 3f2iA1 PHE 87 H -0.42 0.11 -0.19 -0.55 8.34 7.28 3f2iA1 PHE 87 HA -0.19 0.13 0.39 -0.75 4.62 4.20 3f2iA1 PHE 87 HB2 -0.10 -0.03 0.03 -0.04 3.15 3.02 3f2iA1 PHE 87 HB3 -0.12 0.07 -0.00 -0.04 3.06 2.97 3f2iA1 PHE 87 HD2 -0.09 -0.00 0.00 -0.04 7.28 7.15 3f2iA1 PHE 87 HE2 -0.05 0.04 -0.01 -0.04 7.38 7.32 3f2iA1 PHE 87 HZ -0.04 0.11 -0.01 -0.04 7.32 7.34 3f2iA1 ASN 88 H -0.02 0.19 -0.17 -0.55 8.53 7.98 3f2iA1 ASN 88 HA -0.39 0.13 0.56 -0.75 4.76 4.30 3f2iA1 ASN 88 HB2 0.03 0.03 0.14 -0.04 2.88 3.03 3f2iA1 ASN 88 HB3 0.15 0.02 0.02 -0.04 2.79 2.93 3f2iA1 ASN 88 HD21 0.18 0.04 0.00 -0.04 7.03 7.21 3f2iA1 ASN 88 HD22 0.22 -0.01 0.03 -0.04 7.74 7.94 3f2iA1 TRP 89 H -0.11 0.39 -0.15 -0.55 7.97 7.55 3f2iA1 TRP 89 HA -0.43 0.02 0.36 -0.75 4.62 3.81 3f2iA1 TRP 89 HB2 -0.00 -0.04 -0.03 -0.04 3.23 3.12 3f2iA1 TRP 89 HB3 -0.48 0.15 0.08 -0.04 3.23 2.94 3f2iA1 TRP 89 HD1 0.04 -0.11 -0.11 -0.04 7.22 7.01 3f2iA1 TRP 89 HE1 -1.23 0.03 -0.16 -0.04 10.20 8.81 3f2iA1 TRP 89 HE3 -0.38 0.06 -0.11 -0.04 7.59 7.12 3f2iA1 TRP 89 HZ2 -0.18 0.06 -0.16 -0.04 7.44 7.12 3f2iA1 TRP 89 HZ3 -0.03 0.04 -0.11 -0.04 7.13 6.98 3f2iA1 TRP 89 HH2 0.11 0.09 -0.13 -0.04 7.19 7.22 3f2iA1 LEU 90 H -0.11 0.52 -0.15 -0.55 8.37 8.09 3f2iA1 LEU 90 HA -0.49 0.01 0.45 -0.75 4.35 3.56 3f2iA1 LEU 90 HB2 -0.12 0.06 0.12 -0.04 1.64 1.67 3f2iA1 LEU 90 HB3 -0.12 0.02 0.01 -0.04 1.64 1.51 3f2iA1 LEU 90 HG 0.03 0.10 0.03 -0.04 1.64 1.76 3f2iA1 LEU 90 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.58 3f2iA1 LEU 90 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 3f2iA1 ASP 91 H -0.32 0.30 -0.25 -0.55 8.40 7.59 3f2iA1 ASP 91 HA -0.18 0.15 0.72 -0.75 4.63 4.57 3f2iA1 ASP 91 HB2 -0.88 -0.00 0.13 -0.04 2.71 1.92 3f2iA1 ASP 91 HB3 -0.36 -0.01 0.03 -0.04 2.70 2.32 3f2iA1 TYR 92 H -0.27 0.58 -0.00 -0.55 8.29 8.04 3f2iA1 TYR 92 HA 0.01 0.23 0.87 -0.75 4.56 4.91 3f2iA1 TYR 92 HB2 0.22 0.02 0.06 -0.04 3.06 3.32 3f2iA1 TYR 92 HB3 0.16 -0.03 0.16 -0.04 2.98 3.23 3f2iA1 TYR 92 HD2 0.08 0.05 -0.11 -0.04 7.15 7.13 3f2iA1 TYR 92 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 3f2iA1 TRP 93 H -0.03 0.11 -0.34 -0.55 7.97 7.16 3f2iA1 TRP 93 HA -0.03 0.18 0.84 -0.75 4.62 4.86 3f2iA1 TRP 93 HB2 0.16 -0.11 -0.13 -0.04 3.23 3.11 3f2iA1 TRP 93 HB3 -0.71 0.14 0.14 -0.04 3.23 2.76 3f2iA1 TRP 93 HD1 0.20 -0.03 -0.02 -0.04 7.22 7.33 3f2iA1 TRP 93 HE1 0.18 -0.02 -0.14 -0.04 10.20 10.18 3f2iA1 TRP 93 HE3 -0.62 0.04 -0.36 -0.04 7.59 6.60 3f2iA1 TRP 93 HZ2 0.25 -0.02 -0.16 -0.04 7.44 7.47 3f2iA1 TRP 93 HZ3 0.36 0.05 -0.14 -0.04 7.13 7.36 3f2iA1 TRP 93 HH2 0.41 0.03 -0.14 -0.04 7.19 7.44 3f2iA1 LEU 94 H -0.36 0.45 0.18 -0.55 8.37 8.09 3f2iA1 LEU 94 HA -0.03 0.06 0.40 -0.75 4.35 4.02 3f2iA1 LEU 94 HB2 -1.06 -0.06 0.05 -0.04 1.64 0.53 3f2iA1 LEU 94 HB3 -0.39 0.07 0.21 -0.04 1.64 1.49 3f2iA1 LEU 94 HG -0.03 0.06 -0.19 -0.04 1.64 1.43 3f2iA1 LEU 94 HD13 0.31 0.00 -0.06 -0.04 0.93 1.14 3f2iA1 LEU 94 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 3f2iA1 LYS 95 H -0.20 0.46 0.04 -0.55 8.42 8.16 3f2iA1 LYS 95 HA -0.12 0.03 0.36 -0.75 4.32 3.84 3f2iA1 LYS 95 HB2 -0.11 0.01 0.17 -0.04 1.87 1.90 3f2iA1 LYS 95 HB3 -0.11 0.10 0.14 -0.04 1.79 1.87 3f2iA1 LYS 95 HG2 -0.08 0.02 -0.33 -0.04 1.46 1.02 3f2iA1 LYS 95 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.32 3f2iA1 LYS 95 HD2 -0.05 0.11 0.04 -0.04 1.69 1.76 3f2iA1 LYS 95 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 3f2iA1 LYS 95 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 3f2iA1 LYS 95 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.85 3f2iA1 PRO 96 HA -0.15 0.03 0.32 -0.51 4.44 4.13 3f2iA1 PRO 96 HB2 -0.29 0.08 -0.11 -0.04 2.28 1.92 3f2iA1 PRO 96 HB3 -0.14 -0.03 -0.05 -0.04 2.02 1.76 3f2iA1 PRO 96 HG2 -0.03 0.02 -0.48 -0.04 2.03 1.51 3f2iA1 PRO 96 HG3 -0.04 0.05 -0.06 -0.04 2.03 1.95 3f2iA1 PRO 96 HD2 -0.20 -0.12 -0.99 -0.04 3.68 2.33 3f2iA1 PRO 96 HD3 -0.11 0.20 -0.24 -0.04 3.65 3.46 3f2iA1 LYS 97 H -0.54 0.44 -0.26 -0.55 8.42 7.51 3f2iA1 LYS 97 HA -0.59 -0.05 0.28 -0.75 4.32 3.20 3f2iA1 LYS 97 HB2 -0.93 0.18 0.12 -0.04 1.87 1.20 3f2iA1 LYS 97 HB3 -2.15 -0.08 -0.07 -0.04 1.79 -0.56 3f2iA1 LYS 97 HG2 -1.25 0.17 0.06 -0.04 1.46 0.40 3f2iA1 LYS 97 HG3 -1.60 -0.10 -0.05 -0.04 1.46 -0.33 3f2iA1 LYS 97 HD2 -0.69 -0.02 -0.04 -0.04 1.69 0.90 3f2iA1 LYS 97 HD3 -0.61 0.01 -0.02 -0.04 1.68 1.03 3f2iA1 LYS 97 HE2 -0.77 -0.01 -0.05 -0.04 2.99 2.13 3f2iA1 LYS 97 HE3 -0.60 -0.05 -0.09 -0.04 2.99 2.22 3f2iA1 ASN 98 H -0.33 0.34 -0.43 -0.55 8.53 7.57 3f2iA1 ASN 98 HA -0.13 0.01 0.29 -0.75 4.76 4.18 3f2iA1 ASN 98 HB2 -0.15 0.11 -0.08 -0.04 2.88 2.72 3f2iA1 ASN 98 HB3 -0.16 0.07 0.03 -0.04 2.79 2.69 3f2iA1 ASN 98 HD21 -0.04 -0.09 0.03 -0.04 7.03 6.89 3f2iA1 ASN 98 HD22 -0.07 -0.00 0.08 -0.04 7.74 7.71 3f2iA1 PHE 99 H -0.13 0.03 -0.16 -0.55 8.34 7.52 3f2iA1 PHE 99 HA -0.01 0.09 0.36 -0.75 4.62 4.30 3f2iA1 PHE 99 HB2 0.03 -0.01 -0.02 -0.04 3.15 3.11 3f2iA1 PHE 99 HB3 0.05 0.05 0.01 -0.04 3.06 3.14 3f2iA1 PHE 99 HD2 0.04 0.03 -0.04 -0.04 7.28 7.27 3f2iA1 PHE 99 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.29 3f2iA1 PHE 99 HZ 0.01 -0.06 -0.10 -0.04 7.32 7.13 3f2iA1 PRO 100 HA 0.07 0.11 0.54 -0.51 4.44 4.65 3f2iA1 PRO 100 HB2 0.06 -0.08 0.06 -0.04 2.28 2.27 3f2iA1 PRO 100 HB3 0.06 0.08 0.13 -0.04 2.02 2.25 3f2iA1 PRO 100 HG2 0.10 -0.04 0.02 -0.04 2.03 2.07 3f2iA1 PRO 100 HG3 0.10 0.07 0.05 -0.04 2.03 2.20 3f2iA1 PRO 100 HD2 0.33 0.05 0.22 -0.04 3.68 4.23 3f2iA1 PRO 100 HD3 0.17 0.20 0.19 -0.04 3.65 4.16 3f2iA1 GLU 101 H 0.05 0.13 0.18 -0.55 8.60 8.41 3f2iA1 GLU 101 HA 0.06 0.19 0.37 -0.75 4.29 4.15 3f2iA1 GLU 101 HB2 0.03 0.03 0.19 -0.04 2.09 2.30 3f2iA1 GLU 101 HB3 0.04 0.01 0.18 -0.04 1.99 2.17 3f2iA1 GLU 101 HG2 0.02 -0.03 0.04 -0.04 2.34 2.34 3f2iA1 GLU 101 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 3f2iA1 ASN 102 H 0.06 -0.10 -0.78 -0.55 8.53 7.15 3f2iA1 ASN 102 HA 0.04 0.24 0.79 -0.75 4.76 5.08 3f2iA1 ASN 102 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 3f2iA1 ASN 102 HB3 0.03 -0.05 -0.03 -0.04 2.79 2.69 3f2iA1 ASN 102 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 3f2iA1 ASN 102 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.66 3f2iA1 ALA 103 H 0.08 0.58 -0.15 -0.55 8.40 8.36 3f2iA1 ALA 103 HA 0.04 -0.04 0.51 -0.75 4.34 4.10 3f2iA1 ALA 103 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 3f2iA1 GLN 104 H 0.03 0.01 0.15 -0.55 8.47 8.11 3f2iA1 GLN 104 HA 0.24 0.45 0.88 -0.75 4.36 5.18 3f2iA1 GLN 104 HB2 0.15 -0.09 0.27 -0.04 2.15 2.43 3f2iA1 GLN 104 HB3 0.37 0.02 0.11 -0.04 2.02 2.48 3f2iA1 GLN 104 HG2 0.32 0.02 -0.01 -0.04 2.40 2.70 3f2iA1 GLN 104 HG3 0.14 0.11 -0.57 -0.04 2.39 2.02 3f2iA1 GLN 104 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 3f2iA1 GLN 104 HE22 0.06 0.19 -0.02 -0.04 7.69 7.88 3f2iA1 ILE 105 H 0.15 0.68 0.26 -0.55 8.25 8.79 3f2iA1 ILE 105 HA 0.05 0.07 1.08 -0.75 4.18 4.63 3f2iA1 ILE 105 HB 0.11 -0.01 0.05 -0.04 1.89 2.00 3f2iA1 ILE 105 HG12 -0.30 0.12 -0.12 -0.04 1.49 1.15 3f2iA1 ILE 105 HG13 -0.76 -0.03 -0.08 -0.04 1.21 0.30 3f2iA1 ILE 105 HG23 0.23 0.00 -0.09 -0.04 0.93 1.03 3f2iA1 ILE 105 HD13 -0.64 0.00 -0.22 -0.04 0.88 -0.03 3f2iA1 ALA 106 H -0.11 0.57 0.40 -0.55 8.40 8.72 3f2iA1 ALA 106 HA -0.24 0.28 1.06 -0.75 4.34 4.69 3f2iA1 ALA 106 HB3 -1.17 -0.00 0.02 -0.04 1.41 0.22 3f2iA1 ILE 107 H -0.16 0.89 0.38 -0.55 8.25 8.82 3f2iA1 ILE 107 HA -0.15 0.33 1.09 -0.75 4.18 4.69 3f2iA1 ILE 107 HB -0.22 -0.04 0.06 -0.04 1.89 1.65 3f2iA1 ILE 107 HG12 -0.25 -0.08 -0.15 -0.04 1.49 0.97 3f2iA1 ILE 107 HG13 -0.07 0.06 -0.23 -0.04 1.21 0.93 3f2iA1 ILE 107 HG23 -0.39 -0.03 -0.22 -0.04 0.93 0.25 3f2iA1 ILE 107 HD13 0.05 -0.01 -0.30 -0.04 0.88 0.58 3f2iA1 VAL 108 H -0.17 0.66 0.32 -0.55 8.24 8.49 3f2iA1 VAL 108 HA -0.20 0.47 1.06 -0.75 4.13 4.71 3f2iA1 VAL 108 HB -0.12 -0.13 0.15 -0.04 2.12 1.98 3f2iA1 VAL 108 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.73 3f2iA1 VAL 108 HG23 -0.12 0.02 -0.21 -0.04 0.95 0.60 3f2iA1 GLY 109 H -0.29 0.48 0.10 -0.55 8.43 8.18 3f2iA1 GLY 109 HA2 -0.41 0.12 0.97 -0.51 4.01 4.18 3f2iA1 GLY 109 HA3 -0.38 -0.01 0.32 -0.51 4.01 3.44 3f2iA1 HIS 110 H -0.23 0.23 0.18 -0.55 8.41 8.05 3f2iA1 HIS 110 HA -0.13 0.19 0.98 -0.75 4.63 4.91 3f2iA1 HIS 110 HB2 -0.15 0.01 0.00 -0.04 3.26 3.09 3f2iA1 HIS 110 HB3 -0.04 0.07 0.17 -0.04 3.20 3.35 3f2iA1 HIS 110 HD2 -0.15 0.32 0.09 -0.04 6.97 7.18 3f2iA1 HIS 110 HE1 -0.14 -0.08 -0.03 -0.04 7.75 7.46 3f2iA1 GLU 111 H -0.04 0.25 0.22 -0.55 8.60 8.49 3f2iA1 GLU 111 HA -0.15 -0.07 0.77 -0.75 4.29 4.09 3f2iA1 GLU 111 HB2 -0.10 0.05 0.14 -0.04 2.09 2.14 3f2iA1 GLU 111 HB3 -0.08 0.07 0.06 -0.04 1.99 1.99 3f2iA1 GLU 111 HG2 -0.17 -0.00 -0.12 -0.04 2.34 2.01 3f2iA1 GLU 111 HG3 -0.12 0.22 0.06 -0.04 2.34 2.45 3f2iA1 PRO 112 HA -0.09 0.04 0.38 -0.51 4.44 4.25 3f2iA1 PRO 112 HB2 -0.03 -0.04 0.14 -0.04 2.28 2.31 3f2iA1 PRO 112 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 3f2iA1 PRO 112 HG2 -0.04 0.05 -0.05 -0.04 2.03 1.95 3f2iA1 PRO 112 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 3f2iA1 PRO 112 HD2 -0.05 0.16 0.36 -0.04 3.68 4.11 3f2iA1 PRO 112 HD3 -0.04 0.13 0.16 -0.04 3.65 3.86 3f2iA1 CYS 113 H -0.18 0.20 -0.26 -0.55 8.50 7.71 3f2iA1 CYS 113 HA -0.31 0.04 0.34 -0.75 4.58 3.90 3f2iA1 CYS 113 HB2 -0.49 0.14 0.11 -0.04 2.97 2.69 3f2iA1 CYS 113 HB3 -1.03 0.03 -0.04 -0.04 2.97 1.88 3f2iA1 LEU 114 H -0.37 0.57 0.06 -0.55 8.37 8.09 3f2iA1 LEU 114 HA -0.42 0.07 0.31 -0.75 4.35 3.56 3f2iA1 LEU 114 HB2 -0.24 -0.07 -0.10 -0.04 1.64 1.19 3f2iA1 LEU 114 HB3 -0.25 0.12 -0.15 -0.04 1.64 1.32 3f2iA1 LEU 114 HG -0.38 0.18 -0.01 -0.04 1.64 1.39 3f2iA1 LEU 114 HD13 -0.28 -0.02 -0.44 -0.04 0.93 0.15 3f2iA1 LEU 114 HD23 -0.46 -0.00 -0.14 -0.04 0.89 0.25 3f2iA1 SER 115 H -0.16 0.05 -0.24 -0.55 8.46 7.56 3f2iA1 SER 115 HA -0.12 0.15 0.38 -0.75 4.49 4.15 3f2iA1 SER 115 HB2 -0.08 -0.01 0.13 -0.04 3.95 3.95 3f2iA1 SER 115 HB3 -0.06 -0.06 0.01 -0.04 3.93 3.78 3f2iA1 ASN 116 H -0.06 0.76 -0.00 -0.55 8.53 8.68 3f2iA1 ASN 116 HA 0.02 -0.11 0.54 -0.75 4.76 4.46 3f2iA1 ASN 116 HB2 0.07 0.14 0.10 -0.04 2.88 3.15 3f2iA1 ASN 116 HB3 0.10 -0.05 0.03 -0.04 2.79 2.82 3f2iA1 ASN 116 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 3f2iA1 ASN 116 HD22 0.02 0.03 -0.10 -0.04 7.74 7.64 3f2iA1 TRP 117 H 0.13 0.81 -0.05 -0.55 7.97 8.31 3f2iA1 TRP 117 HA -0.17 -0.06 0.39 -0.75 4.62 4.03 3f2iA1 TRP 117 HB2 -0.22 0.15 0.13 -0.04 3.23 3.25 3f2iA1 TRP 117 HB3 -0.23 0.00 -0.06 -0.04 3.23 2.89 3f2iA1 TRP 117 HD1 -0.14 -0.08 -0.02 -0.04 7.22 6.94 3f2iA1 TRP 117 HE1 -0.11 0.02 -0.02 -0.04 10.20 10.05 3f2iA1 TRP 117 HE3 -0.65 0.08 -0.13 -0.04 7.59 6.85 3f2iA1 TRP 117 HZ2 -0.10 -0.01 -0.51 -0.04 7.44 6.78 3f2iA1 TRP 117 HZ3 -1.90 0.03 -0.18 -0.04 7.13 5.03 3f2iA1 TRP 117 HH2 -0.38 -0.03 -0.33 -0.04 7.19 6.41 3f2iA1 THR 118 H -0.01 0.50 -0.30 -0.55 8.28 7.92 3f2iA1 THR 118 HA -0.10 0.06 0.32 -0.75 4.39 3.92 3f2iA1 THR 118 HB -0.16 0.09 0.15 -0.04 4.32 4.36 3f2iA1 THR 118 HG23 -0.24 -0.00 -0.17 -0.04 1.22 0.77 3f2iA1 GLU 119 H -0.14 0.42 -0.14 -0.55 8.60 8.19 3f2iA1 GLU 119 HA -0.74 0.06 0.42 -0.75 4.29 3.28 3f2iA1 GLU 119 HB2 -0.00 -0.01 0.21 -0.04 2.09 2.25 3f2iA1 GLU 119 HB3 0.10 0.14 0.14 -0.04 1.99 2.33 3f2iA1 GLU 119 HG2 -0.36 0.07 0.05 -0.04 2.34 2.06 3f2iA1 GLU 119 HG3 -0.15 0.38 0.17 -0.04 2.34 2.70 3f2iA1 ILE 120 H -0.06 0.57 -0.31 -0.55 8.25 7.90 3f2iA1 ILE 120 HA 0.02 -0.07 0.20 -0.75 4.18 3.58 3f2iA1 ILE 120 HB -0.14 0.15 0.12 -0.04 1.89 1.98 3f2iA1 ILE 120 HG12 0.02 -0.03 -0.17 -0.04 1.49 1.26 3f2iA1 ILE 120 HG13 0.01 0.10 -0.16 -0.04 1.21 1.12 3f2iA1 ILE 120 HG23 -0.19 0.00 -0.20 -0.04 0.93 0.50 3f2iA1 ILE 120 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 3f2iA1 LEU 121 H -0.11 0.62 -0.11 -0.55 8.37 8.22 3f2iA1 LEU 121 HA -0.05 -0.07 0.46 -0.75 4.35 3.93 3f2iA1 LEU 121 HB2 -0.09 0.11 0.11 -0.04 1.64 1.73 3f2iA1 LEU 121 HB3 -0.04 0.04 0.02 -0.04 1.64 1.62 3f2iA1 LEU 121 HG -0.08 0.06 -0.02 -0.04 1.64 1.56 3f2iA1 LEU 121 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 3f2iA1 LEU 121 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.60 3f2iA1 LEU 122 H -0.28 0.37 -0.25 -0.55 8.37 7.66 3f2iA1 LEU 122 HA -0.14 0.22 0.65 -0.75 4.35 4.33 3f2iA1 LEU 122 HB2 -1.17 -0.08 0.13 -0.04 1.64 0.48 3f2iA1 LEU 122 HB3 -0.71 0.00 -0.03 -0.04 1.64 0.86 3f2iA1 LEU 122 HG -0.35 0.14 -0.06 -0.04 1.64 1.33 3f2iA1 LEU 122 HD13 -0.51 -0.03 -0.10 -0.04 0.93 0.24 3f2iA1 LEU 122 HD23 -0.13 0.01 -0.23 -0.04 0.89 0.49 3f2iA1 TRP 123 H -0.17 0.70 0.19 -0.55 7.97 8.15 3f2iA1 TRP 123 HA 0.02 0.30 1.05 -0.75 4.62 5.24 3f2iA1 TRP 123 HB2 0.02 0.04 0.10 -0.04 3.23 3.35 3f2iA1 TRP 123 HB3 0.02 -0.04 0.14 -0.04 3.23 3.31 3f2iA1 TRP 123 HD1 0.02 0.22 -0.24 -0.04 7.22 7.18 3f2iA1 TRP 123 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 3f2iA1 TRP 123 HE3 0.01 0.08 0.01 -0.04 7.59 7.65 3f2iA1 TRP 123 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.39 3f2iA1 TRP 123 HZ3 0.01 -0.18 -0.02 -0.04 7.13 6.89 3f2iA1 TRP 123 HH2 0.00 -0.02 -0.06 -0.04 7.19 7.07 3f2iA1 GLY 124 H 0.08 0.37 0.16 -0.55 8.43 8.50 3f2iA1 GLY 124 HA2 0.08 0.01 0.37 -0.51 4.01 3.97 3f2iA1 GLY 124 HA3 0.12 0.17 0.71 -0.51 4.01 4.49 3f2iA1 GLU 125 H 0.19 0.31 -0.20 -0.55 8.60 8.35 3f2iA1 GLU 125 HA 0.10 0.01 0.55 -0.75 4.29 4.20 3f2iA1 GLU 125 HB2 0.10 0.11 -0.17 -0.04 2.09 2.10 3f2iA1 GLU 125 HB3 0.13 0.03 -0.15 -0.04 1.99 1.96 3f2iA1 GLU 125 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.34 3f2iA1 GLU 125 HG3 0.10 0.26 -0.05 -0.04 2.34 2.60 3f2iA1 ALA 126 H 0.09 0.10 0.10 -0.55 8.40 8.15 3f2iA1 ALA 126 HA 0.10 0.03 0.53 -0.75 4.34 4.25 3f2iA1 ALA 126 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 3f2iA1 LYS 127 H 0.14 -0.19 0.25 -0.55 8.42 8.07 3f2iA1 LYS 127 HA 0.10 0.24 0.78 -0.75 4.32 4.69 3f2iA1 LYS 127 HB2 0.36 0.09 -0.20 -0.04 1.87 2.09 3f2iA1 LYS 127 HB3 0.31 -0.10 -0.07 -0.04 1.79 1.89 3f2iA1 LYS 127 HG2 0.06 0.07 0.02 -0.04 1.46 1.56 3f2iA1 LYS 127 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 3f2iA1 LYS 127 HD2 0.06 -0.03 -0.13 -0.04 1.69 1.55 3f2iA1 LYS 127 HD3 0.04 -0.00 0.09 -0.04 1.68 1.77 3f2iA1 LYS 127 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 3f2iA1 LYS 127 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3f2iA1 ASP 128 H 0.10 -0.14 0.18 -0.55 8.40 7.99 3f2iA1 ASP 128 HA 0.04 -0.03 0.34 -0.75 4.63 4.23 3f2iA1 ASP 128 HB2 0.04 0.29 0.30 -0.04 2.71 3.30 3f2iA1 ASP 128 HB3 0.03 -0.01 0.19 -0.04 2.70 2.87 3f2iA1 SER 129 H 0.15 -0.02 -0.03 -0.55 8.46 8.01 3f2iA1 SER 129 HA 0.07 0.28 0.85 -0.75 4.49 4.94 3f2iA1 SER 129 HB2 0.14 0.04 0.08 -0.04 3.95 4.17 3f2iA1 SER 129 HB3 0.16 0.04 -0.12 -0.04 3.93 3.97 3f2iA1 LEU 130 H 0.04 -0.05 -0.04 -0.55 8.37 7.78 3f2iA1 LEU 130 HA 0.03 0.29 1.00 -0.75 4.35 4.92 3f2iA1 LEU 130 HB2 -0.05 -0.11 -0.02 -0.04 1.64 1.42 3f2iA1 LEU 130 HB3 -0.04 0.11 -0.06 -0.04 1.64 1.61 3f2iA1 LEU 130 HG 0.01 -0.21 -0.09 -0.04 1.64 1.31 3f2iA1 LEU 130 HD13 -0.17 0.04 -0.04 -0.04 0.93 0.72 3f2iA1 LEU 130 HD23 0.05 0.07 -0.18 -0.04 0.89 0.79 3f2iA1 VAL 131 H -0.01 0.26 0.07 -0.55 8.24 8.02 3f2iA1 VAL 131 HA -0.03 0.11 0.78 -0.75 4.13 4.24 3f2iA1 VAL 131 HB -0.01 0.03 0.13 -0.04 2.12 2.23 3f2iA1 VAL 131 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.72 3f2iA1 VAL 131 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 3f2iA1 LEU 132 H -0.08 0.20 0.01 -0.55 8.37 7.96 3f2iA1 LEU 132 HA -0.11 0.22 0.87 -0.75 4.35 4.57 3f2iA1 LEU 132 HB2 -0.13 0.01 -0.17 -0.04 1.64 1.32 3f2iA1 LEU 132 HB3 -0.13 -0.13 0.06 -0.04 1.64 1.40 3f2iA1 LEU 132 HG -0.18 0.05 -0.24 -0.04 1.64 1.24 3f2iA1 LEU 132 HD13 -0.17 0.05 -0.14 -0.04 0.93 0.62 3f2iA1 LEU 132 HD23 -0.19 -0.02 -0.24 -0.04 0.89 0.40 3f2iA1 LYS 133 H -0.11 0.18 0.02 -0.55 8.42 7.95 3f2iA1 LYS 133 HA -0.11 0.08 0.52 -0.75 4.32 4.06 3f2iA1 LYS 133 HB2 -0.12 0.01 0.07 -0.04 1.87 1.78 3f2iA1 LYS 133 HB3 -0.10 0.01 0.11 -0.04 1.79 1.77 3f2iA1 LYS 133 HG2 -0.09 0.01 -0.09 -0.04 1.46 1.25 3f2iA1 LYS 133 HG3 -0.10 0.00 0.01 -0.04 1.46 1.33 3f2iA1 LYS 133 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.59 3f2iA1 LYS 133 HD3 -0.07 0.00 -0.09 -0.04 1.68 1.48 3f2iA1 LYS 133 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 3f2iA1 LYS 133 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.83 3f2iA1 LYS 134 H -0.12 0.06 0.13 -0.55 8.42 7.95 3f2iA1 LYS 134 HA -0.24 0.15 0.41 -0.75 4.32 3.88 3f2iA1 LYS 134 HB2 -0.08 -0.11 0.11 -0.04 1.87 1.75 3f2iA1 LYS 134 HB3 -0.10 0.08 -0.02 -0.04 1.79 1.72 3f2iA1 LYS 134 HG2 -0.28 0.12 -0.02 -0.04 1.46 1.24 3f2iA1 LYS 134 HG3 -0.14 -0.08 0.06 -0.04 1.46 1.25 3f2iA1 LYS 134 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.59 3f2iA1 LYS 134 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 3f2iA1 LYS 134 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 3f2iA1 LYS 134 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.92 3f2iA1 ALA 135 H -0.17 0.49 -0.20 -0.55 8.40 7.98 3f2iA1 ALA 135 HA -0.10 0.13 0.25 -0.75 4.34 3.87 3f2iA1 ALA 135 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 3f2iA1 GLY 136 H -0.16 0.25 -0.63 -0.55 8.43 7.35 3f2iA1 GLY 136 HA2 -0.16 0.14 0.43 -0.51 4.01 3.92 3f2iA1 GLY 136 HA3 -0.16 -0.08 0.18 -0.51 4.01 3.44 3f2iA1 ILE 138 HA -0.27 0.01 0.38 -0.75 4.18 3.55 3f2iA1 ILE 138 HB -0.19 -0.08 0.09 -0.04 1.89 1.67 3f2iA1 ILE 138 HG12 -0.17 0.03 0.07 -0.04 1.49 1.38 3f2iA1 ILE 138 HG13 -0.19 -0.04 -0.04 -0.04 1.21 0.90 3f2iA1 ILE 138 HG23 -0.20 0.00 -0.25 -0.04 0.93 0.45 3f2iA1 ILE 138 HD13 -0.15 -0.04 -0.15 -0.04 0.88 0.50 3f2iA1 GLY 139 H -0.29 0.74 0.30 -0.55 8.43 8.64 3f2iA1 GLY 139 HA2 -0.54 0.24 1.09 -0.51 4.01 4.29 3f2iA1 GLY 139 HA3 -0.73 -0.05 0.34 -0.51 4.01 3.07 3f2iA1 LEU 140 H -0.36 0.85 0.43 -0.55 8.37 8.74 3f2iA1 LEU 140 HA -0.17 0.38 1.17 -0.75 4.35 4.98 3f2iA1 LEU 140 HB2 -0.06 -0.09 0.05 -0.04 1.64 1.49 3f2iA1 LEU 140 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 3f2iA1 LEU 140 HG -0.18 0.01 -0.30 -0.04 1.64 1.13 3f2iA1 LEU 140 HD13 -0.08 -0.05 -0.10 -0.04 0.93 0.66 3f2iA1 LEU 140 HD23 -0.17 0.05 -0.25 -0.04 0.89 0.48 3f2iA1 LYS 141 H 0.12 0.82 0.34 -0.55 8.42 9.14 3f2iA1 LYS 141 HA 0.15 0.18 0.98 -0.75 4.32 4.88 3f2iA1 LYS 141 HB2 0.22 0.03 -0.04 -0.04 1.87 2.04 3f2iA1 LYS 141 HB3 0.14 -0.08 0.17 -0.04 1.79 1.98 3f2iA1 LYS 141 HG2 0.05 -0.00 -0.22 -0.04 1.46 1.25 3f2iA1 LYS 141 HG3 0.04 0.10 0.04 -0.04 1.46 1.60 3f2iA1 LYS 141 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.56 3f2iA1 LYS 141 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 3f2iA1 LYS 141 HE2 -0.02 0.07 -0.01 -0.04 2.99 2.99 3f2iA1 LYS 141 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.84 3f2iA1 LEU 142 H 0.08 0.28 0.12 -0.55 8.37 8.31 3f2iA1 LEU 142 HA 0.05 0.16 0.90 -0.75 4.35 4.71 3f2iA1 LEU 142 HB2 0.09 0.05 0.01 -0.04 1.64 1.75 3f2iA1 LEU 142 HB3 0.07 0.10 -0.06 -0.04 1.64 1.71 3f2iA1 LEU 142 HG 0.07 -0.01 -0.08 -0.04 1.64 1.58 3f2iA1 LEU 142 HD13 0.09 -0.03 -0.28 -0.04 0.93 0.67 3f2iA1 LEU 142 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 3f2iA1 PRO 143 HA 0.03 0.00 0.48 -0.51 4.44 4.44 3f2iA1 PRO 143 HB2 0.03 0.15 -0.02 -0.04 2.28 2.40 3f2iA1 PRO 143 HB3 0.03 -0.05 0.11 -0.04 2.02 2.06 3f2iA1 PRO 143 HG2 0.03 0.16 0.06 -0.04 2.03 2.24 3f2iA1 PRO 143 HG3 0.03 0.02 0.09 -0.04 2.03 2.14 3f2iA1 PRO 143 HD2 0.03 0.02 0.06 -0.04 3.68 3.76 3f2iA1 PRO 143 HD3 0.04 0.15 0.25 -0.04 3.65 4.04 3f2iA1 GLU 144 H 0.03 0.10 0.18 -0.55 8.60 8.36 3f2iA1 GLU 144 HA 0.04 0.18 0.44 -0.75 4.29 4.19 3f2iA1 GLU 144 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 3f2iA1 GLU 144 HB3 0.03 0.06 0.17 -0.04 1.99 2.21 3f2iA1 GLU 144 HG2 0.02 -0.00 0.08 -0.04 2.34 2.39 3f2iA1 GLU 144 HG3 0.02 0.01 -0.24 -0.04 2.34 2.09 3f2iA1 ILE 145 H 0.02 0.08 -0.50 -0.55 8.25 7.30 3f2iA1 ILE 145 HA 0.01 0.15 0.95 -0.75 4.18 4.54 3f2iA1 ILE 145 HB 0.01 -0.00 -0.11 -0.04 1.89 1.75 3f2iA1 ILE 145 HG12 0.01 0.02 -0.31 -0.04 1.49 1.17 3f2iA1 ILE 145 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 3f2iA1 ILE 145 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 3f2iA1 ILE 145 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3f2iA1 GLY 146 H 0.01 0.07 0.07 -0.55 8.43 8.03 3f2iA1 GLY 146 HA2 0.01 -0.06 0.31 -0.51 4.01 3.76 3f2iA1 GLY 146 HA3 0.01 0.14 0.51 -0.51 4.01 4.16 3f2iA1 SER 147 H 0.01 0.06 0.13 -0.55 8.46 8.12 3f2iA1 SER 147 HA 0.01 0.15 0.58 -0.75 4.49 4.47 3f2iA1 SER 147 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 3f2iA1 SER 147 HB3 0.02 0.05 0.13 -0.04 3.93 4.10 3f2iA1 PRO 148 HA 0.03 0.22 0.42 -0.51 4.44 4.59 3f2iA1 PRO 148 HB2 0.04 -0.04 0.03 -0.04 2.28 2.26 3f2iA1 PRO 148 HB3 0.04 0.13 0.03 -0.04 2.02 2.19 3f2iA1 PRO 148 HG2 0.01 -0.08 -0.04 -0.04 2.03 1.89 3f2iA1 PRO 148 HG3 0.03 0.04 0.00 -0.04 2.03 2.06 3f2iA1 PRO 148 HD2 0.00 -0.03 0.20 -0.04 3.68 3.81 3f2iA1 PRO 148 HD3 0.01 0.32 0.15 -0.04 3.65 4.09 3f2iA1 VAL 149 H 0.02 -0.01 -0.34 -0.55 8.24 7.36 3f2iA1 VAL 149 HA -0.01 -0.02 0.35 -0.75 4.13 3.70 3f2iA1 VAL 149 HB 0.07 0.01 0.03 -0.04 2.12 2.19 3f2iA1 VAL 149 HG13 0.11 0.00 -0.14 -0.04 0.97 0.90 3f2iA1 VAL 149 HG23 0.08 -0.03 -0.03 -0.04 0.95 0.93 3f2iA1 GLY 150 H 0.01 0.26 0.29 -0.55 8.43 8.44 3f2iA1 GLY 150 HA2 0.06 -0.09 -0.26 -0.51 4.01 3.21 3f2iA1 GLY 150 HA3 0.07 -0.05 0.17 -0.51 4.01 3.70 3f2iA1 ARG 151 H 0.02 0.36 -0.42 -0.55 8.46 7.87 3f2iA1 ARG 151 HA 0.05 0.13 0.88 -0.75 4.34 4.64 3f2iA1 ARG 151 HB2 0.03 0.07 -0.10 -0.04 1.90 1.86 3f2iA1 ARG 151 HB3 0.03 -0.10 0.14 -0.04 1.80 1.83 3f2iA1 ARG 151 HG2 0.04 -0.10 0.00 -0.04 1.67 1.56 3f2iA1 ARG 151 HG3 0.04 0.08 -0.52 -0.04 1.67 1.23 3f2iA1 ARG 151 HD2 0.03 -0.17 -0.01 -0.04 3.22 3.03 3f2iA1 ARG 151 HD3 0.03 0.07 -0.04 -0.04 3.22 3.24 3f2iA1 SER 152 H 0.00 0.55 0.29 -0.55 8.46 8.75 3f2iA1 SER 152 HA 0.03 0.18 0.87 -0.75 4.49 4.81 3f2iA1 SER 152 HB2 -0.04 -0.09 -0.13 -0.04 3.95 3.65 3f2iA1 SER 152 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 3f2iA1 GLN 153 H 0.04 0.55 0.28 -0.55 8.47 8.80 3f2iA1 GLN 153 HA 0.03 0.21 0.73 -0.75 4.36 4.58 3f2iA1 GLN 153 HB2 0.09 0.02 0.10 -0.04 2.15 2.32 3f2iA1 GLN 153 HB3 0.10 0.01 0.10 -0.04 2.02 2.19 3f2iA1 GLN 153 HG2 0.06 0.06 -0.01 -0.04 2.40 2.47 3f2iA1 GLN 153 HG3 0.05 0.07 -0.30 -0.04 2.39 2.17 3f2iA1 GLN 153 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 3f2iA1 GLN 153 HE22 0.06 0.02 -0.00 -0.04 7.69 7.73 3f2iA1 PHE 155 HA 0.06 -0.11 0.23 -0.75 4.62 4.05 3f2iA1 PHE 155 HB2 0.02 -0.04 0.07 -0.04 3.15 3.16 3f2iA1 PHE 155 HB3 0.02 -0.05 -0.10 -0.04 3.06 2.89 3f2iA1 PHE 155 HD2 0.02 -0.04 -0.28 -0.04 7.28 6.93 3f2iA1 PHE 155 HE2 0.06 0.08 -0.32 -0.04 7.38 7.16 3f2iA1 PHE 155 HZ -0.22 0.04 -0.12 -0.04 7.32 6.98 3f2iA1 TRP 156 H -0.22 0.45 0.27 -0.55 7.97 7.93 3f2iA1 TRP 156 HA -0.03 0.04 0.62 -0.75 4.62 4.50 3f2iA1 TRP 156 HB2 0.03 0.12 -0.31 -0.04 3.23 3.03 3f2iA1 TRP 156 HB3 -0.29 -0.07 0.03 -0.04 3.23 2.86 3f2iA1 TRP 156 HD1 0.04 -0.07 0.08 -0.04 7.22 7.22 3f2iA1 TRP 156 HE1 0.06 0.00 -0.07 -0.04 10.20 10.15 3f2iA1 TRP 156 HE3 0.33 0.00 -0.12 -0.04 7.59 7.77 3f2iA1 TRP 156 HZ2 0.07 0.01 -0.08 -0.04 7.44 7.41 3f2iA1 TRP 156 HZ3 0.20 0.02 -0.11 -0.04 7.13 7.20 3f2iA1 TRP 156 HH2 0.07 0.02 -0.08 -0.04 7.19 7.16 3f2iA1 LEU 157 H 0.21 0.28 0.07 -0.55 8.37 8.38 3f2iA1 LEU 157 HA -0.26 0.12 0.67 -0.75 4.35 4.12 3f2iA1 LEU 157 HB2 -0.06 0.08 -0.17 -0.04 1.64 1.44 3f2iA1 LEU 157 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.67 3f2iA1 LEU 157 HG -0.13 0.04 0.06 -0.04 1.64 1.57 3f2iA1 LEU 157 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 3f2iA1 LEU 157 HD23 -0.05 0.04 -0.19 -0.04 0.89 0.65 3f2iA1 THR 158 H -0.39 0.31 0.20 -0.55 8.28 7.84 3f2iA1 THR 158 HA 0.00 0.15 0.77 -0.75 4.39 4.57 3f2iA1 THR 158 HB 0.04 0.03 -0.19 -0.04 4.32 4.16 3f2iA1 THR 158 HG23 -0.58 0.00 -0.14 -0.04 1.22 0.46 3f2iA1 PRO 159 HA -0.13 0.11 0.67 -0.51 4.44 4.58 3f2iA1 PRO 159 HB2 -0.18 -0.04 0.08 -0.04 2.28 2.09 3f2iA1 PRO 159 HB3 -0.12 0.01 0.07 -0.04 2.02 1.95 3f2iA1 PRO 159 HG2 -0.38 -0.19 -0.01 -0.04 2.03 1.41 3f2iA1 PRO 159 HG3 -0.29 0.08 0.05 -0.04 2.03 1.82 3f2iA1 PRO 159 HD2 0.27 0.17 0.25 -0.04 3.68 4.33 3f2iA1 PRO 159 HD3 0.06 0.18 0.09 -0.04 3.65 3.94 3f2iA1 PRO 160 HA -0.05 0.19 0.36 -0.51 4.44 4.44 3f2iA1 PRO 160 HB2 -0.07 -0.08 0.04 -0.04 2.28 2.12 3f2iA1 PRO 160 HB3 -0.04 0.07 0.03 -0.04 2.02 2.03 3f2iA1 PRO 160 HG2 -0.08 0.11 0.02 -0.04 2.03 2.04 3f2iA1 PRO 160 HG3 -0.08 0.27 -0.26 -0.04 2.03 1.92 3f2iA1 PRO 160 HD2 -0.12 -0.02 0.12 -0.04 3.68 3.62 3f2iA1 PRO 160 HD3 -0.12 0.09 -0.04 -0.04 3.65 3.53 3f2iA1 ARG 161 H -0.16 0.08 -0.16 -0.55 8.46 7.67 3f2iA1 ARG 161 HA -0.06 0.05 0.32 -0.75 4.34 3.90 3f2iA1 ARG 161 HB2 -0.17 0.04 0.03 -0.04 1.90 1.77 3f2iA1 ARG 161 HB3 -0.16 -0.03 0.08 -0.04 1.80 1.64 3f2iA1 ARG 161 HG2 -0.47 -0.09 -0.03 -0.04 1.67 1.05 3f2iA1 ARG 161 HG3 -1.11 0.10 -0.14 -0.04 1.67 0.48 3f2iA1 ARG 161 HD2 -0.27 0.02 -0.03 -0.04 3.22 2.90 3f2iA1 ARG 161 HD3 -0.23 -0.04 -0.00 -0.04 3.22 2.91 3f2iA1 TYR 162 H -0.12 0.22 -0.37 -0.55 8.29 7.47 3f2iA1 TYR 162 HA 0.04 0.15 0.65 -0.75 4.56 4.65 3f2iA1 TYR 162 HB2 0.04 0.06 0.07 -0.04 3.06 3.20 3f2iA1 TYR 162 HB3 0.07 0.05 0.15 -0.04 2.98 3.21 3f2iA1 TYR 162 HD2 0.02 0.08 -0.02 -0.04 7.15 7.19 3f2iA1 TYR 162 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 3f2iA1 LEU 163 H 0.08 0.44 -0.33 -0.55 8.37 8.01 3f2iA1 LEU 163 HA 0.19 0.15 0.68 -0.75 4.35 4.61 3f2iA1 LEU 163 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 3f2iA1 LEU 163 HB3 0.10 -0.06 -0.02 -0.04 1.64 1.63 3f2iA1 LEU 163 HG 0.07 -0.01 -0.15 -0.04 1.64 1.51 3f2iA1 LEU 163 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3f2iA1 LEU 163 HD23 0.33 0.01 -0.04 -0.04 0.89 1.15 3f2iA1 LEU 164 H 0.08 0.12 -0.21 -0.55 8.37 7.82 3f2iA1 LEU 164 HA 0.07 0.06 0.41 -0.75 4.35 4.14 3f2iA1 LEU 164 HB2 0.06 0.13 0.03 -0.04 1.64 1.82 3f2iA1 LEU 164 HB3 0.04 -0.15 0.07 -0.04 1.64 1.56 3f2iA1 LEU 164 HG 0.03 0.10 -0.00 -0.04 1.64 1.73 3f2iA1 LEU 164 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3f2iA1 LEU 164 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 3f2iA1 LEU 165 H 0.06 0.05 0.04 -0.55 8.37 7.97 3f2iA1 LEU 165 HA 0.06 0.26 0.43 -0.75 4.35 4.35 3f2iA1 LEU 165 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 3f2iA1 LEU 165 HB3 0.04 0.00 0.06 -0.04 1.64 1.70 3f2iA1 LEU 165 HG 0.08 0.02 -0.03 -0.04 1.64 1.66 3f2iA1 LEU 165 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 3f2iA1 LEU 165 HD23 0.05 0.03 -0.05 -0.04 0.89 0.89