============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 1 0.900 7.718 46.113 145.103 -99.200 -91.000 TRP 3 1.040 3.185 46.364 142.163 -99.200 -91.000 TRP6 3 1.020 1.421 46.099 140.607 -99.200 -91.000 TYR 16 0.840 13.044 27.937 128.436 -99.200 -91.000 PHE 45 1.000 -3.936 44.070 137.203 -99.200 -91.000 PHE 51 1.000 4.174 36.516 130.939 -99.200 -91.000 PHE 63 1.000 1.193 32.799 140.794 -99.200 -91.000 PHE 70 1.000 10.552 27.232 159.454 -99.200 -91.000 TYR 77 0.840 14.001 17.737 164.416 -99.200 -91.000 TRP 79 1.040 10.505 22.921 162.974 -99.200 -91.000 TRP6 79 1.020 12.622 23.909 163.287 -99.200 -91.000 PHE 88 1.000 -0.099 24.406 165.670 -99.200 -91.000 HIS 97 0.900 -4.843 26.531 154.465 -99.200 -91.000 PHE 98 1.000 1.158 27.162 160.760 -99.200 -91.000 HIS 104 0.900 9.994 34.854 165.454 -99.200 -91.000 PHE 106 1.000 1.509 29.752 165.626 -99.200 -91.000 HIS 115 0.900 12.686 31.638 168.880 -99.200 -91.000 PHE 117 1.000 13.779 30.030 162.621 -99.200 -91.000 TYR 126 0.840 11.312 26.998 142.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a43A1 HIS 2 HA -0.01 0.01 0.17 -0.75 4.63 4.05 3a43A1 HIS 2 HB2 0.12 -0.14 0.10 -0.04 3.26 3.30 3a43A1 HIS 2 HB3 0.09 0.11 0.08 -0.04 3.20 3.43 3a43A1 HIS 2 HD2 0.09 0.08 0.02 -0.04 6.97 7.12 3a43A1 HIS 2 HE1 0.17 0.09 -0.02 -0.04 7.75 7.94 3a43A1 GLU 3 H -0.05 0.16 0.10 -0.55 8.60 8.27 3a43A1 GLU 3 HA -0.17 0.08 0.34 -0.75 4.29 3.79 3a43A1 GLU 3 HB2 -0.79 0.04 0.07 -0.04 2.09 1.37 3a43A1 GLU 3 HB3 -0.54 0.03 -0.11 -0.04 1.99 1.32 3a43A1 GLU 3 HG2 -0.23 0.07 0.10 -0.04 2.34 2.24 3a43A1 GLU 3 HG3 -0.16 0.01 0.05 -0.04 2.34 2.19 3a43A1 TRP 4 H -0.12 0.11 -0.21 -0.55 7.97 7.20 3a43A1 TRP 4 HA 0.08 0.10 0.44 -0.75 4.62 4.49 3a43A1 TRP 4 HB2 0.11 0.03 0.02 -0.04 3.23 3.36 3a43A1 TRP 4 HB3 0.06 0.09 0.02 -0.04 3.23 3.35 3a43A1 TRP 4 HD1 -0.24 0.02 0.02 -0.04 7.22 6.97 3a43A1 TRP 4 HE1 -0.05 0.03 0.01 -0.04 10.20 10.15 3a43A1 TRP 4 HE3 0.06 0.03 -0.02 -0.04 7.59 7.63 3a43A1 TRP 4 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 3a43A1 TRP 4 HZ3 0.22 0.05 -0.04 -0.04 7.13 7.31 3a43A1 TRP 4 HH2 0.10 0.03 -0.03 -0.04 7.19 7.25 3a43A1 ALA 5 H 0.51 0.16 -0.15 -0.55 8.40 8.37 3a43A1 ALA 5 HA 0.13 0.08 0.43 -0.75 4.34 4.24 3a43A1 ALA 5 HB3 -0.14 0.06 0.06 -0.04 1.41 1.35 3a43A1 LEU 6 H -0.01 0.45 -0.29 -0.55 8.37 7.98 3a43A1 LEU 6 HA -0.04 0.06 0.44 -0.75 4.35 4.05 3a43A1 LEU 6 HB2 -0.08 0.09 0.02 -0.04 1.64 1.63 3a43A1 LEU 6 HB3 -0.09 0.01 0.12 -0.04 1.64 1.63 3a43A1 LEU 6 HG -0.10 -0.01 -0.23 -0.04 1.64 1.26 3a43A1 LEU 6 HD13 -0.07 -0.00 -0.00 -0.04 0.93 0.81 3a43A1 LEU 6 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.60 3a43A1 ALA 7 H -0.05 0.70 0.02 -0.55 8.40 8.53 3a43A1 ALA 7 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 3a43A1 ALA 7 HB3 -0.05 0.02 0.03 -0.04 1.41 1.36 3a43A1 ASP 8 H 0.06 0.53 -0.29 -0.55 8.40 8.15 3a43A1 ASP 8 HA 0.02 0.03 0.37 -0.75 4.63 4.30 3a43A1 ASP 8 HB2 0.11 0.10 0.12 -0.04 2.71 3.00 3a43A1 ASP 8 HB3 0.07 0.07 0.11 -0.04 2.70 2.90 3a43A1 ALA 9 H 0.01 0.50 -0.20 -0.55 8.40 8.16 3a43A1 ALA 9 HA 0.02 0.04 0.47 -0.75 4.34 4.11 3a43A1 ALA 9 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 3a43A1 ILE 10 H -0.01 0.65 -0.05 -0.55 8.25 8.28 3a43A1 ILE 10 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 3a43A1 ILE 10 HB -0.02 0.09 0.13 -0.04 1.89 2.04 3a43A1 ILE 10 HG12 -0.02 -0.07 -0.08 -0.04 1.49 1.27 3a43A1 ILE 10 HG13 -0.03 0.14 -0.00 -0.04 1.21 1.27 3a43A1 ILE 10 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.71 3a43A1 ILE 10 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 3a43A1 VAL 11 H -0.03 0.78 -0.04 -0.55 8.24 8.39 3a43A1 VAL 11 HA 0.12 -0.01 0.39 -0.75 4.13 3.88 3a43A1 VAL 11 HB -0.05 0.13 0.11 -0.04 2.12 2.27 3a43A1 VAL 11 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 3a43A1 VAL 11 HG23 -0.61 0.01 0.03 -0.04 0.95 0.34 3a43A1 ARG 12 H 0.04 0.46 -0.34 -0.55 8.46 8.08 3a43A1 ARG 12 HA 0.07 0.01 0.45 -0.75 4.34 4.12 3a43A1 ARG 12 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 3a43A1 ARG 12 HB3 0.04 0.12 0.18 -0.04 1.80 2.10 3a43A1 ARG 12 HG2 0.04 -0.02 -0.13 -0.04 1.67 1.52 3a43A1 ARG 12 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 3a43A1 ARG 12 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 3a43A1 ARG 12 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 3a43A1 THR 13 H 0.06 0.50 -0.17 -0.55 8.28 8.12 3a43A1 THR 13 HA 0.07 0.02 0.49 -0.75 4.39 4.21 3a43A1 THR 13 HB 0.06 0.12 0.19 -0.04 4.32 4.64 3a43A1 THR 13 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.16 3a43A1 VAL 14 H 0.13 0.45 -0.24 -0.55 8.24 8.02 3a43A1 VAL 14 HA 0.12 0.04 0.51 -0.75 4.13 4.05 3a43A1 VAL 14 HB 0.31 0.09 0.16 -0.04 2.12 2.64 3a43A1 VAL 14 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 3a43A1 VAL 14 HG23 0.18 0.02 -0.03 -0.04 0.95 1.07 3a43A1 LEU 15 H 0.16 0.72 0.06 -0.55 8.37 8.76 3a43A1 LEU 15 HA 0.08 0.00 0.40 -0.75 4.35 4.07 3a43A1 LEU 15 HB2 0.10 0.09 0.11 -0.04 1.64 1.90 3a43A1 LEU 15 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 3a43A1 LEU 15 HG 0.25 0.09 0.07 -0.04 1.64 2.01 3a43A1 LEU 15 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 3a43A1 LEU 15 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.84 3a43A1 ASP 16 H 0.10 0.49 -0.32 -0.55 8.40 8.12 3a43A1 ASP 16 HA 0.05 0.03 0.44 -0.75 4.63 4.40 3a43A1 ASP 16 HB2 0.08 0.12 0.17 -0.04 2.71 3.04 3a43A1 ASP 16 HB3 0.06 -0.05 -0.01 -0.04 2.70 2.66 3a43A1 TYR 17 H 0.20 0.41 -0.18 -0.55 8.29 8.17 3a43A1 TYR 17 HA 0.01 0.01 0.41 -0.75 4.56 4.24 3a43A1 TYR 17 HB2 0.02 0.01 0.14 -0.04 3.06 3.19 3a43A1 TYR 17 HB3 0.02 0.14 0.20 -0.04 2.98 3.30 3a43A1 TYR 17 HD2 0.01 0.01 -0.07 -0.04 7.15 7.07 3a43A1 TYR 17 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 3a43A1 ALA 18 H 0.14 0.55 -0.19 -0.55 8.40 8.35 3a43A1 ALA 18 HA -0.16 -0.02 0.34 -0.75 4.34 3.74 3a43A1 ALA 18 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 3a43A1 GLN 19 H -0.01 0.44 -0.40 -0.55 8.47 7.95 3a43A1 GLN 19 HA -0.03 0.05 0.48 -0.75 4.36 4.11 3a43A1 GLN 19 HB2 0.00 0.07 0.15 -0.04 2.15 2.33 3a43A1 GLN 19 HB3 -0.00 0.09 0.22 -0.04 2.02 2.29 3a43A1 GLN 19 HG2 0.00 -0.05 0.00 -0.04 2.40 2.32 3a43A1 GLN 19 HG3 -0.01 -0.01 -0.16 -0.04 2.39 2.17 3a43A1 GLN 19 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.94 3a43A1 GLN 19 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 3a43A1 ARG 20 H -0.06 0.55 0.07 -0.55 8.46 8.47 3a43A1 ARG 20 HA -0.05 0.05 0.46 -0.75 4.34 4.04 3a43A1 ARG 20 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.89 3a43A1 ARG 20 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.84 3a43A1 ARG 20 HG2 -0.09 0.11 0.16 -0.04 1.67 1.81 3a43A1 ARG 20 HG3 -0.14 0.03 -0.20 -0.04 1.67 1.32 3a43A1 ARG 20 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.18 3a43A1 ARG 20 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3a43A1 GLU 21 H -0.23 0.36 -0.44 -0.55 8.60 7.74 3a43A1 GLU 21 HA -0.17 0.07 0.57 -0.75 4.29 4.01 3a43A1 GLU 21 HB2 -0.72 0.23 0.08 -0.04 2.09 1.64 3a43A1 GLU 21 HB3 -0.31 -0.08 -0.03 -0.04 1.99 1.53 3a43A1 GLU 21 HG2 -0.31 -0.07 -0.02 -0.04 2.34 1.90 3a43A1 GLU 21 HG3 -0.15 -0.01 0.07 -0.04 2.34 2.21 3a43A1 GLY 22 H -0.10 0.36 -0.41 -0.55 8.43 7.73 3a43A1 GLY 22 HA2 -0.05 0.05 0.35 -0.51 4.01 3.85 3a43A1 GLY 22 HA3 -0.05 -0.00 0.46 -0.51 4.01 3.91 3a43A1 ALA 23 H -0.10 0.33 -0.08 -0.55 8.40 8.01 3a43A1 ALA 23 HA -0.04 0.07 0.43 -0.75 4.34 4.04 3a43A1 ALA 23 HB3 -0.05 -0.05 0.08 -0.04 1.41 1.35 3a43A1 SER 24 H -0.02 0.76 0.48 -0.55 8.46 9.13 3a43A1 SER 24 HA -0.02 0.17 0.84 -0.75 4.49 4.73 3a43A1 SER 24 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 3a43A1 SER 24 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 3a43A1 ARG 25 H -0.03 0.16 0.22 -0.55 8.46 8.26 3a43A1 ARG 25 HA -0.05 0.20 0.47 -0.75 4.34 4.21 3a43A1 ARG 25 HB2 -0.03 0.19 0.01 -0.04 1.90 2.04 3a43A1 ARG 25 HB3 -0.03 -0.16 -0.12 -0.04 1.80 1.46 3a43A1 ARG 25 HG2 -0.04 -0.13 -0.47 -0.04 1.67 0.98 3a43A1 ARG 25 HG3 -0.06 0.25 0.08 -0.04 1.67 1.90 3a43A1 ARG 25 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 3a43A1 ARG 25 HD3 -0.03 -0.10 -0.09 -0.04 3.22 2.96 3a43A1 VAL 26 H -0.09 0.69 0.17 -0.55 8.24 8.45 3a43A1 VAL 26 HA -0.03 0.11 0.94 -0.75 4.13 4.40 3a43A1 VAL 26 HB -0.25 -0.03 0.14 -0.04 2.12 1.94 3a43A1 VAL 26 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.65 3a43A1 VAL 26 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 3a43A1 LYS 27 H -0.02 0.63 0.33 -0.55 8.42 8.79 3a43A1 LYS 27 HA -0.05 0.18 0.69 -0.75 4.32 4.39 3a43A1 LYS 27 HB2 -0.01 0.01 -0.05 -0.04 1.87 1.78 3a43A1 LYS 27 HB3 -0.02 -0.04 -0.06 -0.04 1.79 1.63 3a43A1 LYS 27 HG2 -0.02 -0.03 -0.26 -0.04 1.46 1.11 3a43A1 LYS 27 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.25 3a43A1 LYS 27 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3a43A1 LYS 27 HD3 -0.03 0.08 -0.19 -0.04 1.68 1.50 3a43A1 LYS 27 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3a43A1 LYS 27 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 3a43A1 ALA 28 H -0.02 0.37 0.31 -0.55 8.40 8.51 3a43A1 ALA 28 HA -0.02 0.26 0.73 -0.75 4.34 4.56 3a43A1 ALA 28 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 3a43A1 VAL 29 H 0.02 0.72 0.34 -0.55 8.24 8.77 3a43A1 VAL 29 HA 0.02 0.23 1.02 -0.75 4.13 4.65 3a43A1 VAL 29 HB 0.13 -0.03 0.04 -0.04 2.12 2.22 3a43A1 VAL 29 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 3a43A1 VAL 29 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.72 3a43A1 ARG 30 H 0.01 0.69 0.37 -0.55 8.46 8.99 3a43A1 ARG 30 HA 0.05 0.26 1.09 -0.75 4.34 4.98 3a43A1 ARG 30 HB2 0.00 0.02 0.00 -0.04 1.90 1.89 3a43A1 ARG 30 HB3 -0.00 -0.18 0.15 -0.04 1.80 1.73 3a43A1 ARG 30 HG2 -0.00 0.02 -0.14 -0.04 1.67 1.50 3a43A1 ARG 30 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 3a43A1 ARG 30 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.09 3a43A1 ARG 30 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.10 3a43A1 VAL 31 H 0.14 0.96 0.43 -0.55 8.24 9.22 3a43A1 VAL 31 HA -0.09 0.15 1.15 -0.75 4.13 4.58 3a43A1 VAL 31 HB 0.11 -0.03 0.03 -0.04 2.12 2.19 3a43A1 VAL 31 HG13 -0.23 -0.01 -0.24 -0.04 0.97 0.45 3a43A1 VAL 31 HG23 0.14 0.00 -0.24 -0.04 0.95 0.81 3a43A1 VAL 32 H -0.43 0.77 0.38 -0.55 8.24 8.41 3a43A1 VAL 32 HA -0.24 0.26 1.04 -0.75 4.13 4.44 3a43A1 VAL 32 HB -1.51 -0.01 0.12 -0.04 2.12 0.68 3a43A1 VAL 32 HG13 -0.24 0.00 -0.25 -0.04 0.97 0.44 3a43A1 VAL 32 HG23 -0.25 -0.01 -0.12 -0.04 0.95 0.54 3a43A1 LEU 33 H -0.20 0.77 0.34 -0.55 8.37 8.73 3a43A1 LEU 33 HA -0.20 0.17 1.09 -0.75 4.35 4.65 3a43A1 LEU 33 HB2 -0.22 -0.01 0.04 -0.04 1.64 1.41 3a43A1 LEU 33 HB3 -0.19 0.08 -0.03 -0.04 1.64 1.46 3a43A1 LEU 33 HG -0.37 0.02 -0.20 -0.04 1.64 1.04 3a43A1 LEU 33 HD13 -0.80 -0.01 -0.21 -0.04 0.93 -0.14 3a43A1 LEU 33 HD23 -0.39 -0.01 -0.11 -0.04 0.89 0.34 3a43A1 GLY 34 H -0.09 0.62 0.12 -0.55 8.43 8.53 3a43A1 GLY 34 HA2 -0.07 0.07 0.49 -0.51 4.01 3.99 3a43A1 GLY 34 HA3 -0.07 -0.03 -0.09 -0.51 4.01 3.31 3a43A1 GLU 35 H -0.07 0.36 0.33 -0.55 8.60 8.67 3a43A1 GLU 35 HA -0.02 0.14 0.52 -0.75 4.29 4.19 3a43A1 GLU 35 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 3a43A1 GLU 35 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.03 3a43A1 GLU 35 HG2 -0.08 0.04 0.24 -0.04 2.34 2.50 3a43A1 GLU 35 HG3 -0.05 0.07 -0.07 -0.04 2.34 2.25 3a43A1 LEU 36 H -0.05 0.46 -0.18 -0.55 8.37 8.05 3a43A1 LEU 36 HA 0.02 0.08 0.64 -0.75 4.35 4.33 3a43A1 LEU 36 HB2 -0.03 0.13 0.12 -0.04 1.64 1.82 3a43A1 LEU 36 HB3 0.03 -0.05 0.08 -0.04 1.64 1.65 3a43A1 LEU 36 HG -0.09 -0.06 0.00 -0.04 1.64 1.45 3a43A1 LEU 36 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 3a43A1 LEU 36 HD23 0.07 0.01 -0.07 -0.04 0.89 0.85 3a43A1 GLN 37 H -0.03 0.29 -0.32 -0.55 8.47 7.86 3a43A1 GLN 37 HA -0.02 0.01 0.44 -0.75 4.36 4.03 3a43A1 GLN 37 HB2 -0.06 0.28 0.07 -0.04 2.15 2.40 3a43A1 GLN 37 HB3 -0.06 -0.21 -0.04 -0.04 2.02 1.66 3a43A1 GLN 37 HG2 -0.05 0.12 -0.03 -0.04 2.40 2.39 3a43A1 GLN 37 HG3 -0.09 -0.07 -0.05 -0.04 2.39 2.14 3a43A1 GLN 37 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.84 3a43A1 GLN 37 HE22 -0.04 0.42 0.13 -0.04 7.69 8.16 3a43A1 ASP 38 H -0.01 0.10 0.16 -0.55 8.40 8.11 3a43A1 ASP 38 HA 0.01 0.28 0.87 -0.75 4.63 5.04 3a43A1 ASP 38 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 3a43A1 ASP 38 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 3a43A1 VAL 39 H -0.04 0.03 -0.20 -0.55 8.24 7.48 3a43A1 VAL 39 HA -0.03 0.05 0.44 -0.75 4.13 3.84 3a43A1 VAL 39 HB -0.10 -0.04 -0.08 -0.04 2.12 1.87 3a43A1 VAL 39 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.79 3a43A1 VAL 39 HG23 -0.11 0.00 -0.19 -0.04 0.95 0.61 3a43A1 ALA 40 H -0.06 0.09 0.16 -0.55 8.40 8.05 3a43A1 ALA 40 HA -0.02 0.19 0.64 -0.75 4.34 4.40 3a43A1 ALA 40 HB3 -0.04 0.01 0.16 -0.04 1.41 1.50 3a43A1 GLU 41 H 0.01 0.31 0.14 -0.55 8.60 8.51 3a43A1 GLU 41 HA 0.08 0.05 0.35 -0.75 4.29 4.02 3a43A1 GLU 41 HB2 0.10 0.04 0.12 -0.04 2.09 2.31 3a43A1 GLU 41 HB3 0.39 0.04 -0.04 -0.04 1.99 2.33 3a43A1 GLU 41 HG2 -0.18 -0.02 -0.05 -0.04 2.34 2.04 3a43A1 GLU 41 HG3 -0.06 0.07 -0.07 -0.04 2.34 2.24 3a43A1 ASP 42 H 0.03 0.14 -0.10 -0.55 8.40 7.92 3a43A1 ASP 42 HA 0.02 0.13 0.44 -0.75 4.63 4.47 3a43A1 ASP 42 HB2 0.01 0.07 0.06 -0.04 2.71 2.80 3a43A1 ASP 42 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 3a43A1 ILE 43 H -0.04 0.12 -0.33 -0.55 8.25 7.45 3a43A1 ILE 43 HA -0.09 0.11 0.48 -0.75 4.18 3.93 3a43A1 ILE 43 HB -0.19 0.09 0.16 -0.04 1.89 1.90 3a43A1 ILE 43 HG12 -0.13 0.06 0.02 -0.04 1.49 1.41 3a43A1 ILE 43 HG13 -0.08 -0.07 0.03 -0.04 1.21 1.05 3a43A1 ILE 43 HG23 -0.57 -0.00 -0.09 -0.04 0.93 0.23 3a43A1 ILE 43 HD13 -0.05 0.00 0.05 -0.04 0.88 0.85 3a43A1 VAL 44 H -0.06 0.40 -0.09 -0.55 8.24 7.95 3a43A1 VAL 44 HA -0.18 0.03 0.37 -0.75 4.13 3.59 3a43A1 VAL 44 HB 0.18 0.14 0.05 -0.04 2.12 2.44 3a43A1 VAL 44 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 3a43A1 VAL 44 HG23 -0.14 0.04 -0.02 -0.04 0.95 0.79 3a43A1 LYS 45 H 0.10 0.43 -0.29 -0.55 8.42 8.11 3a43A1 LYS 45 HA -0.00 0.05 0.46 -0.75 4.32 4.07 3a43A1 LYS 45 HB2 -0.03 0.06 0.16 -0.04 1.87 2.01 3a43A1 LYS 45 HB3 -0.09 0.02 -0.03 -0.04 1.79 1.65 3a43A1 LYS 45 HG2 -0.56 -0.02 -0.04 -0.04 1.46 0.79 3a43A1 LYS 45 HG3 -0.47 0.06 -0.02 -0.04 1.46 0.99 3a43A1 LYS 45 HD2 -0.24 -0.03 -0.01 -0.04 1.69 1.37 3a43A1 LYS 45 HD3 -0.29 0.03 0.01 -0.04 1.68 1.39 3a43A1 LYS 45 HE2 -1.14 -0.02 -0.16 -0.04 2.99 1.62 3a43A1 LYS 45 HE3 -0.90 -0.07 -0.07 -0.04 2.99 1.91 3a43A1 PHE 46 H 0.13 0.52 -0.09 -0.55 8.34 8.36 3a43A1 PHE 46 HA -0.01 0.03 0.40 -0.75 4.62 4.29 3a43A1 PHE 46 HB2 -0.01 0.03 0.15 -0.04 3.15 3.28 3a43A1 PHE 46 HB3 -0.06 0.06 0.23 -0.04 3.06 3.26 3a43A1 PHE 46 HD2 0.11 0.01 -0.11 -0.04 7.28 7.25 3a43A1 PHE 46 HE2 0.15 0.01 -0.03 -0.04 7.38 7.47 3a43A1 PHE 46 HZ 0.08 0.02 -0.02 -0.04 7.32 7.36 3a43A1 ALA 47 H 0.03 0.62 -0.16 -0.55 8.40 8.35 3a43A1 ALA 47 HA 0.19 0.04 0.42 -0.75 4.34 4.23 3a43A1 ALA 47 HB3 -0.13 -0.00 0.03 -0.04 1.41 1.27 3a43A1 MET 48 H -0.08 0.53 -0.17 -0.55 8.47 8.20 3a43A1 MET 48 HA -0.33 0.01 0.42 -0.75 4.52 3.86 3a43A1 MET 48 HB2 -0.12 0.10 0.20 -0.04 2.15 2.29 3a43A1 MET 48 HB3 -0.45 -0.02 -0.04 -0.04 2.03 1.49 3a43A1 MET 48 HG2 -0.20 -0.03 0.04 -0.04 2.63 2.40 3a43A1 MET 48 HG3 -0.07 0.12 0.10 -0.04 2.56 2.67 3a43A1 MET 48 HE3 0.10 0.00 -0.13 -0.04 2.10 2.03 3a43A1 GLU 49 H -0.12 0.66 -0.13 -0.55 8.60 8.47 3a43A1 GLU 49 HA 0.05 0.01 0.39 -0.75 4.29 3.99 3a43A1 GLU 49 HB2 -0.18 0.11 0.14 -0.04 2.09 2.12 3a43A1 GLU 49 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 3a43A1 GLU 49 HG2 0.02 -0.02 0.02 -0.04 2.34 2.33 3a43A1 GLU 49 HG3 -0.05 0.32 0.11 -0.04 2.34 2.69 3a43A1 GLN 50 H -0.19 0.42 -0.21 -0.55 8.47 7.95 3a43A1 GLN 50 HA -0.10 0.01 0.43 -0.75 4.36 3.96 3a43A1 GLN 50 HB2 -0.04 0.08 0.15 -0.04 2.15 2.30 3a43A1 GLN 50 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 3a43A1 GLN 50 HG2 -0.66 0.30 0.11 -0.04 2.40 2.11 3a43A1 GLN 50 HG3 -0.25 -0.08 0.01 -0.04 2.39 2.03 3a43A1 GLN 50 HE21 -0.20 -0.02 -0.05 -0.04 6.97 6.67 3a43A1 GLN 50 HE22 -0.44 0.03 -0.06 -0.04 7.69 7.18 3a43A1 LEU 51 H -0.10 0.43 -0.23 -0.55 8.37 7.92 3a43A1 LEU 51 HA 0.01 0.07 0.54 -0.75 4.35 4.21 3a43A1 LEU 51 HB2 -0.21 0.08 0.10 -0.04 1.64 1.57 3a43A1 LEU 51 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 3a43A1 LEU 51 HG 0.02 0.11 0.01 -0.04 1.64 1.74 3a43A1 LEU 51 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.67 3a43A1 LEU 51 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3a43A1 PHE 52 H 0.00 0.36 -0.28 -0.55 8.34 7.87 3a43A1 PHE 52 HA 0.01 0.01 0.46 -0.75 4.62 4.34 3a43A1 PHE 52 HB2 -0.02 0.09 0.08 -0.04 3.15 3.26 3a43A1 PHE 52 HB3 -0.01 -0.12 -0.32 -0.04 3.06 2.57 3a43A1 PHE 52 HD2 0.00 0.01 -0.14 -0.04 7.28 7.11 3a43A1 PHE 52 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 3a43A1 PHE 52 HZ 0.03 -0.05 -0.10 -0.04 7.32 7.15 3a43A1 ALA 53 H 0.08 0.31 -0.27 -0.55 8.40 7.98 3a43A1 ALA 53 HA 0.05 -0.08 0.42 -0.75 4.34 3.97 3a43A1 ALA 53 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3a43A1 GLY 54 H 0.02 0.09 0.22 -0.55 8.43 8.21 3a43A1 GLY 54 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 3a43A1 GLY 54 HA3 0.02 0.08 0.47 -0.51 4.01 4.08 3a43A1 THR 55 H 0.05 0.49 -0.28 -0.55 8.28 7.99 3a43A1 THR 55 HA 0.02 0.21 0.86 -0.75 4.39 4.73 3a43A1 THR 55 HB 0.04 -0.10 0.15 -0.04 4.32 4.37 3a43A1 THR 55 HG23 0.10 0.07 -0.14 -0.04 1.22 1.21 3a43A1 ILE 56 H -0.01 0.18 0.12 -0.55 8.25 7.99 3a43A1 ILE 56 HA -0.04 0.18 0.48 -0.75 4.18 4.05 3a43A1 ILE 56 HB -0.04 0.00 -0.09 -0.04 1.89 1.72 3a43A1 ILE 56 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 3a43A1 ILE 56 HG13 -0.06 -0.05 -0.27 -0.04 1.21 0.79 3a43A1 ILE 56 HG23 -0.02 0.03 -0.01 -0.04 0.93 0.89 3a43A1 ILE 56 HD13 -0.02 0.00 -0.26 -0.04 0.88 0.55 3a43A1 ALA 57 H -0.11 0.05 -0.48 -0.55 8.40 7.31 3a43A1 ALA 57 HA -0.29 0.15 0.76 -0.75 4.34 4.20 3a43A1 ALA 57 HB3 -0.88 -0.00 -0.00 -0.04 1.41 0.48 3a43A1 GLU 58 H -0.08 0.37 -0.28 -0.55 8.60 8.07 3a43A1 GLU 58 HA 0.02 -0.04 0.31 -0.75 4.29 3.82 3a43A1 GLU 58 HB2 0.02 0.04 0.17 -0.04 2.09 2.27 3a43A1 GLU 58 HB3 -0.02 0.08 0.13 -0.04 1.99 2.14 3a43A1 GLU 58 HG2 -0.00 0.03 -0.23 -0.04 2.34 2.10 3a43A1 GLU 58 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 3a43A1 GLY 59 H 0.02 0.09 0.16 -0.55 8.43 8.15 3a43A1 GLY 59 HA2 -0.01 -0.06 0.32 -0.51 4.01 3.75 3a43A1 GLY 59 HA3 -0.03 0.13 0.61 -0.51 4.01 4.22 3a43A1 ALA 60 H -0.13 0.47 -0.30 -0.55 8.40 7.90 3a43A1 ALA 60 HA -0.07 0.17 0.30 -0.75 4.34 3.99 3a43A1 ALA 60 HB3 -0.20 -0.03 -0.18 -0.04 1.41 0.96 3a43A1 GLU 61 H -0.03 0.64 0.40 -0.55 8.60 9.07 3a43A1 GLU 61 HA -0.02 0.07 0.67 -0.75 4.29 4.26 3a43A1 GLU 61 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.15 3a43A1 GLU 61 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.94 3a43A1 GLU 61 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 3a43A1 GLU 61 HG3 -0.02 0.16 0.17 -0.04 2.34 2.62 3a43A1 ILE 62 H -0.05 0.18 0.18 -0.55 8.25 8.01 3a43A1 ILE 62 HA 0.00 0.25 1.05 -0.75 4.18 4.73 3a43A1 ILE 62 HB -0.19 -0.05 0.11 -0.04 1.89 1.73 3a43A1 ILE 62 HG12 0.17 0.01 -0.22 -0.04 1.49 1.41 3a43A1 ILE 62 HG13 0.06 0.16 -0.29 -0.04 1.21 1.11 3a43A1 ILE 62 HG23 -0.19 -0.03 -0.18 -0.04 0.93 0.50 3a43A1 ILE 62 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.81 3a43A1 GLU 63 H 0.00 0.79 0.41 -0.55 8.60 9.26 3a43A1 GLU 63 HA -0.09 0.16 1.02 -0.75 4.29 4.63 3a43A1 GLU 63 HB2 -0.02 0.03 -0.04 -0.04 2.09 2.01 3a43A1 GLU 63 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 3a43A1 GLU 63 HG2 0.04 -0.03 -0.43 -0.04 2.34 1.87 3a43A1 GLU 63 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 3a43A1 PHE 64 H 0.04 0.20 0.18 -0.55 8.34 8.21 3a43A1 PHE 64 HA -0.06 0.30 1.02 -0.75 4.62 5.13 3a43A1 PHE 64 HB2 -0.04 -0.02 0.10 -0.04 3.15 3.15 3a43A1 PHE 64 HB3 -0.05 0.01 -0.06 -0.04 3.06 2.92 3a43A1 PHE 64 HD2 -0.05 0.05 -0.19 -0.04 7.28 7.05 3a43A1 PHE 64 HE2 -0.05 0.09 -0.08 -0.04 7.38 7.30 3a43A1 PHE 64 HZ -0.06 -0.03 -0.24 -0.04 7.32 6.95 3a43A1 VAL 65 H -0.01 0.69 0.44 -0.55 8.24 8.82 3a43A1 VAL 65 HA 0.01 0.16 0.95 -0.75 4.13 4.49 3a43A1 VAL 65 HB -0.06 -0.05 0.01 -0.04 2.12 1.97 3a43A1 VAL 65 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 3a43A1 VAL 65 HG23 0.01 0.01 -0.25 -0.04 0.95 0.67 3a43A1 GLU 66 H -0.01 0.16 0.15 -0.55 8.60 8.35 3a43A1 GLU 66 HA -0.06 0.34 0.76 -0.75 4.29 4.57 3a43A1 GLU 66 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 3a43A1 GLU 66 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.07 3a43A1 GLU 66 HG2 -0.02 -0.11 -0.54 -0.04 2.34 1.62 3a43A1 GLU 66 HG3 -0.02 0.04 -0.10 -0.04 2.34 2.22 3a43A1 GLU 67 H -0.07 0.51 0.11 -0.55 8.60 8.59 3a43A1 GLU 67 HA -0.04 0.18 0.85 -0.75 4.29 4.53 3a43A1 GLU 67 HB2 -0.04 0.05 -0.13 -0.04 2.09 1.92 3a43A1 GLU 67 HB3 -0.05 -0.16 0.00 -0.04 1.99 1.75 3a43A1 GLU 67 HG2 -0.05 0.18 -0.18 -0.04 2.34 2.26 3a43A1 GLU 67 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 3a43A1 GLU 68 H -0.05 0.20 0.06 -0.55 8.60 8.26 3a43A1 GLU 68 HA -0.07 0.02 0.44 -0.75 4.29 3.93 3a43A1 GLU 68 HB2 -0.07 0.01 0.08 -0.04 2.09 2.07 3a43A1 GLU 68 HB3 -0.09 0.05 -0.02 -0.04 1.99 1.89 3a43A1 GLU 68 HG2 -0.03 0.01 0.07 -0.04 2.34 2.34 3a43A1 GLU 68 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 3a43A1 ALA 69 H -0.15 0.08 0.23 -0.55 8.40 8.01 3a43A1 ALA 69 HA -0.36 0.23 0.50 -0.75 4.34 3.95 3a43A1 ALA 69 HB3 -0.45 -0.01 0.13 -0.04 1.41 1.03 3a43A1 VAL 70 H -0.62 0.50 0.31 -0.55 8.24 7.88 3a43A1 VAL 70 HA -0.51 0.23 0.92 -0.75 4.13 4.02 3a43A1 VAL 70 HB -0.28 -0.11 0.07 -0.04 2.12 1.76 3a43A1 VAL 70 HG13 -0.22 0.01 -0.21 -0.04 0.97 0.51 3a43A1 VAL 70 HG23 -0.19 0.02 -0.29 -0.04 0.95 0.45 3a43A1 PHE 71 H -0.70 0.68 0.35 -0.55 8.34 8.12 3a43A1 PHE 71 HA -0.46 0.22 1.24 -0.75 4.62 4.87 3a43A1 PHE 71 HB2 -2.69 -0.01 -0.00 -0.04 3.15 0.41 3a43A1 PHE 71 HB3 -1.01 -0.05 -0.03 -0.04 3.06 1.94 3a43A1 PHE 71 HD2 -1.11 0.10 -0.12 -0.04 7.28 6.10 3a43A1 PHE 71 HE2 -0.43 -0.01 -0.13 -0.04 7.38 6.77 3a43A1 PHE 71 HZ -0.33 0.02 -0.11 -0.04 7.32 6.85 3a43A1 LYS 72 H -0.00 0.58 0.31 -0.55 8.42 8.76 3a43A1 LYS 72 HA 0.15 0.39 1.00 -0.75 4.32 5.11 3a43A1 LYS 72 HB2 -0.00 -0.01 -0.14 -0.04 1.87 1.68 3a43A1 LYS 72 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 3a43A1 LYS 72 HG2 0.12 -0.03 -0.43 -0.04 1.46 1.07 3a43A1 LYS 72 HG3 0.10 0.11 -0.34 -0.04 1.46 1.29 3a43A1 LYS 72 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 3a43A1 LYS 72 HD3 0.05 -0.04 -0.10 -0.04 1.68 1.55 3a43A1 LYS 72 HE2 0.07 -0.05 -0.07 -0.04 2.99 2.90 3a43A1 LYS 72 HE3 0.07 0.17 -0.04 -0.04 2.99 3.15 3a43A1 CYS 73 H 0.57 0.66 0.17 -0.55 8.50 9.35 3a43A1 CYS 73 HA 0.40 0.07 0.49 -0.75 4.58 4.78 3a43A1 CYS 73 HB2 0.35 0.04 0.06 -0.04 2.97 3.39 3a43A1 CYS 73 HB3 0.28 -0.12 0.19 -0.04 2.97 3.29 3a43A1 ARG 74 H 0.17 0.41 0.34 -0.55 8.46 8.83 3a43A1 ARG 74 HA 0.10 0.09 0.56 -0.75 4.34 4.34 3a43A1 ARG 74 HB2 0.06 -0.00 0.21 -0.04 1.90 2.13 3a43A1 ARG 74 HB3 0.09 -0.00 0.08 -0.04 1.80 1.92 3a43A1 ARG 74 HG2 0.09 0.35 0.28 -0.04 1.67 2.35 3a43A1 ARG 74 HG3 0.06 -0.03 0.03 -0.04 1.67 1.68 3a43A1 ARG 74 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 3a43A1 ARG 74 HD3 0.03 -0.05 0.01 -0.04 3.22 3.18 3a43A1 ASN 75 H 0.12 -0.14 -0.74 -0.55 8.53 7.22 3a43A1 ASN 75 HA 0.05 0.27 0.89 -0.75 4.76 5.21 3a43A1 ASN 75 HB2 0.07 -0.06 -0.05 -0.04 2.88 2.80 3a43A1 ASN 75 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.75 3a43A1 ASN 75 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 3a43A1 ASN 75 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 3a43A1 CYS 76 H 0.11 -0.05 0.07 -0.55 8.50 8.08 3a43A1 CYS 76 HA 0.05 0.25 0.62 -0.75 4.58 4.74 3a43A1 CYS 76 HB2 0.02 0.08 0.12 -0.04 2.97 3.16 3a43A1 CYS 76 HB3 0.03 0.04 -0.19 -0.04 2.97 2.81 3a43A1 ASN 77 H 0.12 0.14 0.19 -0.55 8.53 8.42 3a43A1 ASN 77 HA 0.13 0.14 0.29 -0.75 4.76 4.57 3a43A1 ASN 77 HB2 0.09 0.15 -0.15 -0.04 2.88 2.92 3a43A1 ASN 77 HB3 0.08 -0.02 0.14 -0.04 2.79 2.95 3a43A1 ASN 77 HD21 0.05 0.04 -0.18 -0.04 7.03 6.89 3a43A1 ASN 77 HD22 0.05 0.05 -0.35 -0.04 7.74 7.45 3a43A1 TYR 78 H 0.27 -0.11 -0.40 -0.55 8.29 7.50 3a43A1 TYR 78 HA 0.11 0.18 0.64 -0.75 4.56 4.73 3a43A1 TYR 78 HB2 0.03 0.12 0.00 -0.04 3.06 3.17 3a43A1 TYR 78 HB3 0.05 -0.16 0.03 -0.04 2.98 2.86 3a43A1 TYR 78 HD2 -0.07 -0.05 0.04 -0.04 7.15 7.03 3a43A1 TYR 78 HE2 -0.05 -0.01 0.04 -0.04 6.85 6.79 3a43A1 GLU 79 H -0.14 0.22 0.23 -0.55 8.60 8.36 3a43A1 GLU 79 HA 0.06 0.39 1.24 -0.75 4.29 5.23 3a43A1 GLU 79 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.17 3a43A1 GLU 79 HB3 -0.08 -0.03 -0.05 -0.04 1.99 1.79 3a43A1 GLU 79 HG2 -0.03 0.04 -0.11 -0.04 2.34 2.19 3a43A1 GLU 79 HG3 0.03 0.06 -0.15 -0.04 2.34 2.23 3a43A1 TRP 80 H -0.11 0.50 0.35 -0.55 7.97 8.17 3a43A1 TRP 80 HA -0.20 0.17 0.86 -0.75 4.62 4.70 3a43A1 TRP 80 HB2 -0.09 0.02 0.13 -0.04 3.23 3.25 3a43A1 TRP 80 HB3 -0.43 0.00 -0.20 -0.04 3.23 2.56 3a43A1 TRP 80 HD1 -0.04 0.13 -0.20 -0.04 7.22 7.08 3a43A1 TRP 80 HE1 -0.30 0.08 -0.12 -0.04 10.20 9.82 3a43A1 TRP 80 HE3 -0.26 -0.02 -0.21 -0.04 7.59 7.06 3a43A1 TRP 80 HZ2 -0.53 -0.03 -0.27 -0.04 7.44 6.57 3a43A1 TRP 80 HZ3 0.04 -0.14 -0.10 -0.04 7.13 6.88 3a43A1 TRP 80 HH2 0.02 -0.05 -0.20 -0.04 7.19 6.92 3a43A1 LYS 81 H 0.11 0.18 0.23 -0.55 8.42 8.39 3a43A1 LYS 81 HA -0.19 0.32 0.93 -0.75 4.32 4.62 3a43A1 LYS 81 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 3a43A1 LYS 81 HB3 -0.06 0.02 0.14 -0.04 1.79 1.85 3a43A1 LYS 81 HG2 -0.13 0.07 -0.09 -0.04 1.46 1.26 3a43A1 LYS 81 HG3 -0.04 -0.03 -0.07 -0.04 1.46 1.28 3a43A1 LYS 81 HD2 -0.05 0.04 -0.06 -0.04 1.69 1.57 3a43A1 LYS 81 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 3a43A1 LYS 81 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 3a43A1 LYS 81 HE3 -0.10 0.05 -0.15 -0.04 2.99 2.74 3a43A1 LEU 82 H -0.05 0.25 0.19 -0.55 8.37 8.21 3a43A1 LEU 82 HA 0.04 0.13 0.39 -0.75 4.35 4.16 3a43A1 LEU 82 HB2 -0.10 -0.04 0.14 -0.04 1.64 1.60 3a43A1 LEU 82 HB3 -0.56 0.07 0.01 -0.04 1.64 1.12 3a43A1 LEU 82 HG 0.03 -0.04 0.05 -0.04 1.64 1.65 3a43A1 LEU 82 HD13 -0.42 -0.01 -0.00 -0.04 0.93 0.46 3a43A1 LEU 82 HD23 -0.38 0.02 -0.05 -0.04 0.89 0.44 3a43A1 LYS 83 H 0.05 0.04 -0.20 -0.55 8.42 7.76 3a43A1 LYS 83 HA 0.14 0.15 0.44 -0.75 4.32 4.29 3a43A1 LYS 83 HB2 0.04 0.03 0.01 -0.04 1.87 1.91 3a43A1 LYS 83 HB3 0.04 0.05 0.02 -0.04 1.79 1.85 3a43A1 LYS 83 HG2 0.02 -0.13 -0.01 -0.04 1.46 1.30 3a43A1 LYS 83 HG3 0.05 0.06 -0.26 -0.04 1.46 1.27 3a43A1 LYS 83 HD2 0.01 0.03 -0.08 -0.04 1.69 1.62 3a43A1 LYS 83 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 3a43A1 LYS 83 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3a43A1 LYS 83 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 3a43A1 GLU 84 H 0.14 0.36 -0.54 -0.55 8.60 8.01 3a43A1 GLU 84 HA 0.11 0.00 0.28 -0.75 4.29 3.92 3a43A1 GLU 84 HB2 0.25 0.03 0.12 -0.04 2.09 2.46 3a43A1 GLU 84 HB3 0.17 -0.02 -0.03 -0.04 1.99 2.07 3a43A1 GLU 84 HG2 0.16 0.07 0.33 -0.04 2.34 2.85 3a43A1 GLU 84 HG3 0.34 -0.05 0.23 -0.04 2.34 2.82 3a43A1 VAL 85 H 0.19 0.16 -0.22 -0.55 8.24 7.83 3a43A1 VAL 85 HA 0.13 0.18 0.03 -0.75 4.13 3.71 3a43A1 LYS 86 H 0.06 0.07 -0.15 -0.55 8.42 7.85 3a43A1 LYS 86 HA 0.04 0.06 0.32 -0.75 4.32 3.99 3a43A1 ASP 87 H -0.01 0.04 -0.44 -0.55 8.40 7.44 3a43A1 ASP 87 HA -0.03 0.14 0.55 -0.75 4.63 4.54 3a43A1 ASP 87 HB2 -0.08 0.03 -0.03 -0.04 2.71 2.59 3a43A1 ASP 87 HB3 -0.06 0.04 -0.09 -0.04 2.70 2.55 3a43A1 LYS 88 H 0.01 0.23 -0.07 -0.55 8.42 8.04 3a43A1 LYS 88 HA 0.15 -0.05 0.59 -0.75 4.32 4.25 3a43A1 PHE 89 H 0.52 0.09 0.14 -0.55 8.34 8.53 3a43A1 PHE 89 HA 0.03 0.03 0.28 -0.75 4.62 4.21 3a43A1 PHE 89 HB2 -0.02 0.07 0.01 -0.04 3.15 3.17 3a43A1 PHE 89 HB3 -0.01 -0.08 0.07 -0.04 3.06 2.99 3a43A1 PHE 89 HD2 0.03 -0.04 0.10 -0.04 7.28 7.34 3a43A1 PHE 89 HE2 0.04 0.03 0.06 -0.04 7.38 7.47 3a43A1 PHE 89 HZ 0.00 0.01 0.05 -0.04 7.32 7.34 3a43A1 ASP 90 H 0.12 0.09 0.11 -0.55 8.40 8.17 3a43A1 ASP 90 HA 0.05 0.10 0.35 -0.75 4.63 4.37 3a43A1 GLU 91 H 0.11 -0.01 -0.58 -0.55 8.60 7.57 3a43A1 GLU 91 HA 0.02 0.07 0.63 -0.75 4.29 4.26 3a43A1 GLU 91 HB2 -0.02 0.02 0.02 -0.04 2.09 2.07 3a43A1 GLU 91 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 3a43A1 GLU 91 HG2 0.03 -0.06 -0.15 -0.04 2.34 2.12 3a43A1 GLU 91 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 3a43A1 ARG 92 H 0.03 0.23 0.14 -0.55 8.46 8.31 3a43A1 ARG 92 HA 0.04 0.15 0.29 -0.75 4.34 4.07 3a43A1 ILE 93 H -0.00 0.07 -0.39 -0.55 8.25 7.39 3a43A1 ILE 93 HA -0.01 0.08 0.50 -0.75 4.18 4.00 3a43A1 ILE 93 HB -0.03 -0.01 0.18 -0.04 1.89 1.99 3a43A1 ILE 93 HG12 -0.00 0.04 0.01 -0.04 1.49 1.50 3a43A1 ILE 93 HG13 -0.00 -0.09 0.03 -0.04 1.21 1.11 3a43A1 ILE 93 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.90 3a43A1 ILE 93 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 3a43A1 LYS 94 H -0.00 0.63 0.14 -0.55 8.42 8.63 3a43A1 LYS 94 HA -0.05 0.10 0.31 -0.75 4.32 3.92 3a43A1 LYS 94 HB2 0.02 0.13 0.20 -0.04 1.87 2.17 3a43A1 LYS 94 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 3a43A1 LYS 94 HG2 0.06 -0.10 0.09 -0.04 1.46 1.46 3a43A1 LYS 94 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 3a43A1 LYS 94 HD2 0.11 0.36 -0.05 -0.04 1.69 2.08 3a43A1 LYS 94 HD3 0.10 -0.07 0.03 -0.04 1.68 1.70 3a43A1 LYS 94 HE2 0.06 0.05 0.03 -0.04 2.99 3.09 3a43A1 LYS 94 HE3 0.04 0.01 0.11 -0.04 2.99 3.10 3a43A1 GLU 95 H -0.04 0.10 -0.12 -0.55 8.60 8.00 3a43A1 GLU 95 HA -0.08 0.05 0.40 -0.75 4.29 3.91 3a43A1 ASP 96 H -0.08 0.15 -0.56 -0.55 8.40 7.35 3a43A1 ASP 96 HA -0.07 -0.01 0.31 -0.75 4.63 4.10 3a43A1 ASP 96 HB2 -0.06 0.30 0.16 -0.04 2.71 3.07 3a43A1 ASP 96 HB3 -0.08 -0.04 -0.08 -0.04 2.70 2.46 3a43A1 ILE 97 H -0.25 0.40 -0.34 -0.55 8.25 7.52 3a43A1 ILE 97 HA -0.31 0.04 0.60 -0.75 4.18 3.76 3a43A1 ILE 97 HB -0.41 0.14 0.09 -0.04 1.89 1.67 3a43A1 ILE 97 HG12 -0.37 -0.04 -0.03 -0.04 1.49 1.01 3a43A1 ILE 97 HG13 -0.24 0.02 -0.08 -0.04 1.21 0.87 3a43A1 ILE 97 HG23 -1.12 -0.04 -0.21 -0.04 0.93 -0.48 3a43A1 ILE 97 HD13 -0.44 -0.02 -0.02 -0.04 0.88 0.36 3a43A1 HIS 98 H -0.29 0.20 0.14 -0.55 8.41 7.91 3a43A1 HIS 98 HA -0.12 0.11 0.87 -0.75 4.63 4.73 3a43A1 HIS 98 HB2 -0.12 -0.04 0.14 -0.04 3.26 3.20 3a43A1 HIS 98 HB3 -0.06 0.03 0.04 -0.04 3.20 3.16 3a43A1 HIS 98 HD2 -0.09 0.03 0.00 -0.04 6.97 6.86 3a43A1 HIS 98 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.59 3a43A1 PHE 99 H 0.12 0.12 0.09 -0.55 8.34 8.12 3a43A1 PHE 99 HA -0.07 0.13 0.66 -0.75 4.62 4.59 3a43A1 PHE 99 HB2 -0.03 -0.00 0.02 -0.04 3.15 3.09 3a43A1 PHE 99 HB3 0.00 -0.00 -0.06 -0.04 3.06 2.96 3a43A1 PHE 99 HD2 -0.24 0.00 -0.01 -0.04 7.28 6.99 3a43A1 PHE 99 HE2 -0.70 0.02 -0.09 -0.04 7.38 6.56 3a43A1 PHE 99 HZ -0.61 0.08 -0.04 -0.04 7.32 6.71 3a43A1 ILE 100 H 0.22 0.17 0.08 -0.55 8.25 8.17 3a43A1 ILE 100 HA 0.10 0.27 0.82 -0.75 4.18 4.61 3a43A1 ILE 100 HB 0.14 -0.06 0.13 -0.04 1.89 2.07 3a43A1 ILE 100 HG12 0.05 0.06 -0.06 -0.04 1.49 1.51 3a43A1 ILE 100 HG13 0.06 0.00 -0.11 -0.04 1.21 1.12 3a43A1 ILE 100 HG23 0.07 -0.04 -0.03 -0.04 0.93 0.89 3a43A1 ILE 100 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 3a43A1 PRO 101 HA 0.11 -0.01 0.40 -0.51 4.44 4.43 3a43A1 PRO 101 HB2 0.06 0.01 -0.08 -0.04 2.28 2.23 3a43A1 PRO 101 HB3 0.06 0.12 0.04 -0.04 2.02 2.20 3a43A1 PRO 101 HG2 0.05 -0.12 0.07 -0.04 2.03 1.99 3a43A1 PRO 101 HG3 0.04 0.34 -0.06 -0.04 2.03 2.31 3a43A1 PRO 101 HD2 0.07 0.07 0.29 -0.04 3.68 4.07 3a43A1 PRO 101 HD3 0.08 0.32 0.12 -0.04 3.65 4.13 3a43A1 GLU 102 H 0.08 0.14 -0.19 -0.55 8.60 8.08 3a43A1 GLU 102 HA 0.07 0.10 0.45 -0.75 4.29 4.16 3a43A1 GLU 102 HB2 0.06 -0.00 0.02 -0.04 2.09 2.13 3a43A1 GLU 102 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 3a43A1 GLU 102 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 3a43A1 GLU 102 HG3 0.05 0.01 0.03 -0.04 2.34 2.38 3a43A1 VAL 103 H 0.14 0.42 -0.35 -0.55 8.24 7.89 3a43A1 VAL 103 HA 0.11 0.17 0.84 -0.75 4.13 4.50 3a43A1 VAL 103 HB 0.11 -0.01 0.20 -0.04 2.12 2.38 3a43A1 VAL 103 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 3a43A1 VAL 103 HG23 0.16 -0.01 -0.02 -0.04 0.95 1.03 3a43A1 VAL 104 H 0.18 0.37 -0.06 -0.55 8.24 8.18 3a43A1 VAL 104 HA 0.49 0.12 0.57 -0.75 4.13 4.56 3a43A1 VAL 104 HB 0.18 0.08 -0.09 -0.04 2.12 2.25 3a43A1 VAL 104 HG13 0.12 0.03 -0.10 -0.04 0.97 0.99 3a43A1 VAL 104 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 3a43A1 HIS 105 H 0.24 0.16 -0.07 -0.55 8.41 8.19 3a43A1 HIS 105 HA 0.11 0.03 0.29 -0.75 4.63 4.30 3a43A1 HIS 105 HB2 0.11 0.03 0.10 -0.04 3.26 3.46 3a43A1 HIS 105 HB3 0.08 0.03 0.02 -0.04 3.20 3.28 3a43A1 HIS 105 HD2 0.19 -0.02 0.02 -0.04 6.97 7.12 3a43A1 HIS 105 HE1 0.19 0.02 -0.02 -0.04 7.75 7.89 3a43A1 ALA 106 H 0.07 0.12 -0.44 -0.55 8.40 7.61 3a43A1 ALA 106 HA 0.06 0.05 0.29 -0.75 4.34 3.99 3a43A1 ALA 106 HB3 -0.28 0.02 0.02 -0.04 1.41 1.13 3a43A1 PHE 107 H 0.01 0.46 -0.29 -0.55 8.34 7.97 3a43A1 PHE 107 HA 0.06 0.12 0.61 -0.75 4.62 4.66 3a43A1 PHE 107 HB2 -0.01 0.03 0.03 -0.04 3.15 3.16 3a43A1 PHE 107 HB3 0.20 -0.04 0.15 -0.04 3.06 3.34 3a43A1 PHE 107 HD2 0.26 0.04 0.08 -0.04 7.28 7.61 3a43A1 PHE 107 HE2 0.31 0.01 0.02 -0.04 7.38 7.68 3a43A1 PHE 107 HZ 0.20 -0.02 0.01 -0.04 7.32 7.47 3a43A1 LEU 108 H -0.08 0.70 -0.34 -0.55 8.37 8.11 3a43A1 LEU 108 HA -0.15 0.09 0.86 -0.75 4.35 4.39 3a43A1 LEU 108 HB2 -0.30 0.13 0.20 -0.04 1.64 1.62 3a43A1 LEU 108 HB3 -0.49 -0.14 -0.04 -0.04 1.64 0.93 3a43A1 LEU 108 HG -0.16 0.13 -0.25 -0.04 1.64 1.32 3a43A1 LEU 108 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.42 3a43A1 LEU 108 HD23 -0.83 0.01 -0.21 -0.04 0.89 -0.18 3a43A1 ALA 109 H -0.04 0.37 -0.00 -0.55 8.40 8.18 3a43A1 ALA 109 HA -0.29 -0.32 0.54 -0.75 4.34 3.52 3a43A1 ALA 109 HB3 -0.17 0.09 -0.06 -0.04 1.41 1.23 3a43A1 CYS 110 H -0.17 -0.12 0.06 -0.55 8.50 7.72 3a43A1 CYS 110 HA -1.84 -0.01 0.32 -0.75 4.58 2.30 3a43A1 CYS 110 HB2 -0.21 -0.08 -0.04 -0.04 2.97 2.59 3a43A1 CYS 110 HB3 -0.18 0.11 -0.31 -0.04 2.97 2.55 3a43A1 PRO 111 HA -0.24 0.22 0.57 -0.51 4.44 4.48 3a43A1 PRO 111 HB2 -0.10 0.04 0.02 -0.04 2.28 2.20 3a43A1 PRO 111 HB3 -0.23 0.01 0.12 -0.04 2.02 1.87 3a43A1 PRO 111 HG2 0.21 -0.14 0.13 -0.04 2.03 2.19 3a43A1 PRO 111 HG3 -0.23 0.00 0.06 -0.04 2.03 1.83 3a43A1 PRO 111 HD2 -1.64 -0.04 0.14 -0.04 3.68 2.10 3a43A1 PRO 111 HD3 -1.76 0.19 0.15 -0.04 3.65 2.19 3a43A1 LYS 112 H -0.14 -0.02 0.01 -0.55 8.42 7.71 3a43A1 LYS 112 HA -0.19 0.10 0.40 -0.75 4.32 3.87 3a43A1 LYS 112 HB2 -0.50 -0.12 0.06 -0.04 1.87 1.27 3a43A1 LYS 112 HB3 -0.34 0.04 -0.01 -0.04 1.79 1.43 3a43A1 LYS 112 HG2 -0.56 -0.07 0.06 -0.04 1.46 0.85 3a43A1 LYS 112 HG3 -1.52 -0.01 0.03 -0.04 1.46 -0.08 3a43A1 LYS 112 HD2 -0.23 0.06 0.03 -0.04 1.69 1.51 3a43A1 LYS 112 HD3 -0.22 0.00 0.00 -0.04 1.68 1.43 3a43A1 LYS 112 HE2 -0.36 -0.02 0.01 -0.04 2.99 2.59 3a43A1 LYS 112 HE3 -0.28 0.01 0.01 -0.04 2.99 2.68 3a43A1 CYS 113 H -0.13 -0.12 -0.30 -0.55 8.50 7.40 3a43A1 CYS 113 HA -0.08 0.25 0.81 -0.75 4.58 4.81 3a43A1 CYS 113 HB2 -0.03 0.04 0.07 -0.04 2.97 3.00 3a43A1 CYS 113 HB3 -0.04 -0.06 -0.06 -0.04 2.97 2.77 3a43A1 GLY 114 H -0.03 0.03 0.02 -0.55 8.43 7.90 3a43A1 GLY 114 HA2 -0.03 0.09 0.27 -0.51 4.01 3.84 3a43A1 GLY 114 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.81 3a43A1 SER 115 H 0.03 0.21 0.12 -0.55 8.46 8.27 3a43A1 SER 115 HA -0.06 -0.05 0.50 -0.75 4.49 4.13 3a43A1 SER 115 HB2 0.20 -0.03 -0.11 -0.04 3.95 3.97 3a43A1 SER 115 HB3 -0.04 -0.08 0.13 -0.04 3.93 3.90 3a43A1 HIS 116 H -0.12 -0.05 0.15 -0.55 8.41 7.84 3a43A1 HIS 116 HA 0.15 0.01 0.27 -0.75 4.63 4.31 3a43A1 HIS 116 HB2 0.00 0.22 -0.14 -0.04 3.26 3.30 3a43A1 HIS 116 HB3 -0.06 -0.24 0.20 -0.04 3.20 3.06 3a43A1 HIS 116 HD2 0.02 -0.04 -0.19 -0.04 6.97 6.72 3a43A1 HIS 116 HE1 0.06 0.02 0.03 -0.04 7.75 7.81 3a43A1 ASP 117 H -0.07 0.14 0.14 -0.55 8.40 8.06 3a43A1 ASP 117 HA -0.19 0.05 0.37 -0.75 4.63 4.11 3a43A1 ASP 117 HB2 -0.01 0.00 0.05 -0.04 2.71 2.71 3a43A1 ASP 117 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 3a43A1 PHE 118 H -1.00 0.01 -0.17 -0.55 8.34 6.62 3a43A1 PHE 118 HA 0.15 0.01 0.76 -0.75 4.62 4.79 3a43A1 PHE 118 HB2 0.14 -0.09 -0.13 -0.04 3.15 3.03 3a43A1 PHE 118 HB3 0.36 -0.02 -0.21 -0.04 3.06 3.15 3a43A1 PHE 118 HD2 0.10 -0.03 -0.45 -0.04 7.28 6.85 3a43A1 PHE 118 HE2 -0.07 0.09 -0.13 -0.04 7.38 7.23 3a43A1 PHE 118 HZ -0.07 0.05 -0.06 -0.04 7.32 7.20 3a43A1 GLU 119 H 0.34 0.23 0.13 -0.55 8.60 8.75 3a43A1 GLU 119 HA 0.19 0.15 0.81 -0.75 4.29 4.70 3a43A1 GLU 119 HB2 0.11 0.05 -0.08 -0.04 2.09 2.12 3a43A1 GLU 119 HB3 0.10 -0.01 0.12 -0.04 1.99 2.16 3a43A1 GLU 119 HG2 0.04 0.05 -0.24 -0.04 2.34 2.14 3a43A1 GLU 119 HG3 0.06 0.01 0.03 -0.04 2.34 2.39 3a43A1 VAL 120 H 0.15 0.20 0.09 -0.55 8.24 8.13 3a43A1 VAL 120 HA -0.15 0.08 0.74 -0.75 4.13 4.05 3a43A1 VAL 120 HB 0.02 0.02 0.12 -0.04 2.12 2.23 3a43A1 VAL 120 HG13 -0.24 -0.01 -0.21 -0.04 0.97 0.47 3a43A1 VAL 120 HG23 0.24 0.00 -0.07 -0.04 0.95 1.09 3a43A1 VAL 121 H -0.29 0.69 0.51 -0.55 8.24 8.60 3a43A1 VAL 121 HA -0.09 0.12 0.62 -0.75 4.13 4.03 3a43A1 VAL 121 HB -0.21 0.01 0.01 -0.04 2.12 1.90 3a43A1 VAL 121 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 3a43A1 VAL 121 HG23 -0.09 0.01 -0.12 -0.04 0.95 0.71 3a43A1 LYS 122 H -0.32 0.34 0.35 -0.55 8.42 8.23 3a43A1 LYS 122 HA -0.12 0.11 0.66 -0.75 4.32 4.22 3a43A1 LYS 122 HB2 -0.19 -0.02 -0.01 -0.04 1.87 1.61 3a43A1 LYS 122 HB3 -0.11 0.03 0.06 -0.04 1.79 1.73 3a43A1 LYS 122 HG2 -0.09 0.07 0.09 -0.04 1.46 1.49 3a43A1 LYS 122 HG3 -0.11 -0.01 -0.43 -0.04 1.46 0.86 3a43A1 LYS 122 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.47 3a43A1 LYS 122 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 3a43A1 LYS 122 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 3a43A1 LYS 122 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.84 3a43A1 GLY 123 H -0.09 0.17 0.10 -0.55 8.43 8.07 3a43A1 GLY 123 HA2 -0.11 0.19 0.31 -0.51 4.01 3.89 3a43A1 GLY 123 HA3 -0.21 0.07 0.59 -0.51 4.01 3.96 3a43A1 ARG 124 H -0.09 0.02 -0.13 -0.55 8.46 7.71 3a43A1 ARG 124 HA -0.05 0.18 0.90 -0.75 4.34 4.61 3a43A1 ARG 124 HB2 -0.04 0.02 -0.10 -0.04 1.90 1.74 3a43A1 ARG 124 HB3 -0.06 -0.00 -0.06 -0.04 1.80 1.64 3a43A1 ARG 124 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 3a43A1 ARG 124 HG3 -0.01 -0.00 -0.14 -0.04 1.67 1.48 3a43A1 ARG 124 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 3a43A1 ARG 124 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3a43A1 GLY 125 H -0.02 -0.05 0.07 -0.55 8.43 7.89 3a43A1 GLY 125 HA2 -0.01 0.19 0.54 -0.51 4.01 4.22 3a43A1 GLY 125 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 3a43A1 VAL 126 H 0.01 0.32 0.22 -0.55 8.24 8.24 3a43A1 VAL 126 HA -0.13 0.33 0.99 -0.75 4.13 4.57 3a43A1 VAL 126 HB -0.07 -0.02 0.09 -0.04 2.12 2.08 3a43A1 VAL 126 HG13 -0.18 0.01 -0.12 -0.04 0.97 0.64 3a43A1 VAL 126 HG23 -0.12 -0.02 -0.12 -0.04 0.95 0.64 3a43A1 TYR 127 H -0.33 0.62 0.32 -0.55 8.29 8.35 3a43A1 TYR 127 HA -0.04 0.11 0.59 -0.75 4.56 4.46 3a43A1 TYR 127 HB2 -0.03 0.08 0.07 -0.04 3.06 3.13 3a43A1 TYR 127 HB3 -0.04 0.05 -0.16 -0.04 2.98 2.78 3a43A1 TYR 127 HD2 -0.05 0.08 -0.42 -0.04 7.15 6.72 3a43A1 TYR 127 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.63 3a43A1 VAL 128 H 0.10 0.18 0.15 -0.55 8.24 8.12 3a43A1 VAL 128 HA -0.02 0.12 0.81 -0.75 4.13 4.29 3a43A1 VAL 128 HB 0.03 0.02 0.13 -0.04 2.12 2.26 3a43A1 VAL 128 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 3a43A1 VAL 128 HG23 0.04 0.00 0.00 -0.04 0.95 0.95 3a43A1 ALA 129 H -0.03 0.48 0.34 -0.55 8.40 8.63 3a43A1 ALA 129 HA 0.18 0.13 0.69 -0.75 4.34 4.58 3a43A1 ALA 129 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 3a43A1 GLY 130 H -0.01 0.26 0.23 -0.55 8.43 8.37 3a43A1 GLY 130 HA2 -0.07 0.16 0.58 -0.51 4.01 4.17 3a43A1 GLY 130 HA3 -0.03 0.04 0.27 -0.51 4.01 3.78 3a43A1 ILE 131 H -0.15 0.28 0.13 -0.55 8.25 7.97 3a43A1 ILE 131 HA -0.03 0.26 1.07 -0.75 4.18 4.72 3a43A1 ILE 131 HB -0.40 -0.00 0.09 -0.04 1.89 1.53 3a43A1 ILE 131 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.37 3a43A1 ILE 131 HG13 -0.18 -0.12 -0.35 -0.04 1.21 0.52 3a43A1 ILE 131 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 3a43A1 ILE 131 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.66 3a43A1 LYS 132 H -0.00 0.61 0.26 -0.55 8.42 8.73 3a43A1 LYS 132 HA 0.03 0.16 0.88 -0.75 4.32 4.63 3a43A1 LYS 132 HB2 0.00 0.00 -0.01 -0.04 1.87 1.83 3a43A1 LYS 132 HB3 -0.00 -0.13 0.19 -0.04 1.79 1.80 3a43A1 LYS 132 HG2 0.00 0.01 -0.19 -0.04 1.46 1.24 3a43A1 LYS 132 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 3a43A1 LYS 132 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3a43A1 LYS 132 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.52 3a43A1 LYS 132 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 3a43A1 LYS 132 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3a43A1 ILE 133 H 0.07 0.23 0.21 -0.55 8.25 8.21 3a43A1 ILE 133 HA 0.02 0.13 1.18 -0.75 4.18 4.75 3a43A1 ILE 133 HB 0.02 0.06 0.17 -0.04 1.89 2.09 3a43A1 ILE 133 HG12 0.19 -0.01 -0.01 -0.04 1.49 1.63 3a43A1 ILE 133 HG13 0.05 -0.02 -0.17 -0.04 1.21 1.03 3a43A1 ILE 133 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.83 3a43A1 ILE 133 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.69 3a43A1 GLU 134 H -0.01 0.53 0.38 -0.55 8.60 8.97 3a43A1 GLU 134 HA -0.00 0.17 0.92 -0.75 4.29 4.63 3a43A1 GLU 134 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 3a43A1 GLU 134 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 3a43A1 GLU 134 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3a43A1 GLU 134 HG3 -0.01 -0.05 -0.26 -0.04 2.34 1.98 3a43A1 LYS 135 H -0.01 0.25 0.22 -0.55 8.42 8.32 3a43A1 LYS 135 HA -0.02 0.14 0.88 -0.75 4.32 4.57 3a43A1 LYS 135 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 3a43A1 LYS 135 HB3 -0.02 0.12 0.06 -0.04 1.79 1.91 3a43A1 LYS 135 HG2 -0.04 0.09 -0.22 -0.04 1.46 1.25 3a43A1 LYS 135 HG3 -0.02 -0.15 -0.35 -0.04 1.46 0.90 3a43A1 LYS 135 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.57 3a43A1 LYS 135 HD3 -0.02 -0.10 -0.05 -0.04 1.68 1.47 3a43A1 LYS 135 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.85 3a43A1 LYS 135 HE3 -0.04 0.14 0.02 -0.04 2.99 3.07 3a43A1 GLU 136 H -0.02 0.35 0.22 -0.55 8.60 8.61 3a43A1 GLU 136 HA -0.01 0.13 0.87 -0.75 4.29 4.52 3a43A1 GLU 136 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 3a43A1 GLU 136 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3a43A1 GLU 136 HG2 -0.01 0.24 -0.42 -0.04 2.34 2.11 3a43A1 GLU 136 HG3 -0.01 -0.03 -0.28 -0.04 2.34 1.98 3a43A1 GLY 137 H -0.01 0.07 0.11 -0.55 8.43 8.05 3a43A1 GLY 137 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.88 3a43A1 GLY 137 HA3 -0.01 0.19 0.72 -0.51 4.01 4.40 3a43A1 GLY 138 H -0.01 0.17 0.19 -0.55 8.43 8.24 3a43A1 GLY 138 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 3a43A1 GLY 138 HA3 -0.01 0.21 0.79 -0.51 4.01 4.49 3a43A1 SER 139 H -0.00 0.41 0.06 -0.55 8.46 8.37 3a43A1 SER 139 HA -0.00 0.09 0.17 -0.75 4.49 4.00 3a43A1 SER 139 HB2 -0.00 0.32 0.25 -0.04 3.95 4.47 3a43A1 SER 139 HB3 -0.00 -0.03 -0.11 -0.04 3.93 3.74