============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 2.824 60.614 25.784 -99.200 -91.000 TRP 3 1.040 7.170 66.578 24.584 -99.200 -91.000 TRP6 3 1.020 8.301 67.500 26.441 -99.200 -91.000 TRP 15 1.040 8.413 80.585 24.476 -99.200 -91.000 TRP6 15 1.020 10.632 80.766 25.260 -99.200 -91.000 TYR 35 0.840 27.203 74.070 39.087 -99.200 -91.000 TRP 37 1.040 33.286 72.713 35.790 -99.200 -91.000 TRP6 37 1.020 32.418 72.404 37.945 -99.200 -91.000 PHE 41 1.000 33.964 74.140 27.982 -99.200 -91.000 PHE 42 1.000 30.582 80.435 27.998 -99.200 -91.000 PHE 45 1.000 31.378 85.082 26.333 -99.200 -91.000 HIS 63 0.900 26.430 82.150 25.109 -99.200 -91.000 PHE 71 1.000 16.342 75.806 26.859 -99.200 -91.000 PHE 85 1.000 17.761 72.569 20.365 -99.200 -91.000 HIS 92 0.900 26.656 73.674 22.608 -99.200 -91.000 HIS 97 0.900 36.010 67.811 21.390 -99.200 -91.000 PHE 103 1.000 25.681 69.557 26.662 -99.200 -91.000 HIS 117 0.900 13.532 86.233 36.809 -99.200 -91.000 PHE 118 1.000 7.726 83.223 34.690 -99.200 -91.000 PHE 122 1.000 9.003 76.806 37.519 -99.200 -91.000 TRP 130 1.040 8.892 75.049 32.001 -99.200 -91.000 TRP6 130 1.020 9.766 76.248 30.170 -99.200 -91.000 HIS 139 0.900 19.094 61.307 25.371 -99.200 -91.000 TYR 145 0.840 29.067 65.002 23.391 -99.200 -91.000 HIS 146 0.900 27.831 56.701 23.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hv4H1 VAL 1 HA -0.16 -0.06 0.16 -0.75 4.13 3.32 1hv4H1 VAL 1 HB -0.41 0.01 -0.09 -0.04 2.12 1.59 1hv4H1 VAL 1 HG13 -0.65 0.02 0.01 -0.04 0.97 0.31 1hv4H1 VAL 1 HG23 -0.18 -0.01 0.02 -0.04 0.95 0.74 1hv4H1 HIS 2 H -0.27 0.14 0.09 -0.55 8.41 7.83 1hv4H1 HIS 2 HA -0.11 0.19 0.87 -0.75 4.63 4.82 1hv4H1 HIS 2 HB2 -0.10 0.06 -0.04 -0.04 3.26 3.14 1hv4H1 HIS 2 HB3 -0.17 -0.03 0.11 -0.04 3.20 3.06 1hv4H1 HIS 2 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 1hv4H1 HIS 2 HE1 -0.03 -0.05 -0.09 -0.04 7.75 7.53 1hv4H1 TRP 3 H -0.09 0.24 0.07 -0.55 7.97 7.64 1hv4H1 TRP 3 HA -0.25 0.16 1.01 -0.75 4.62 4.78 1hv4H1 TRP 3 HB2 -0.15 -0.00 0.06 -0.04 3.23 3.09 1hv4H1 TRP 3 HB3 -0.16 -0.02 -0.05 -0.04 3.23 2.95 1hv4H1 TRP 3 HD1 -0.09 0.01 -0.18 -0.04 7.22 6.92 1hv4H1 TRP 3 HE1 -0.09 0.24 0.03 -0.04 10.20 10.34 1hv4H1 TRP 3 HE3 -0.16 -0.10 -0.04 -0.04 7.59 7.25 1hv4H1 TRP 3 HZ2 -0.13 0.02 -0.06 -0.04 7.44 7.24 1hv4H1 TRP 3 HZ3 -0.19 0.06 0.02 -0.04 7.13 6.98 1hv4H1 TRP 3 HH2 -0.16 -0.04 -0.22 -0.04 7.19 6.73 1hv4H1 SER 4 H -0.13 0.15 0.12 -0.55 8.46 8.06 1hv4H1 SER 4 HA -0.13 0.15 0.46 -0.75 4.49 4.22 1hv4H1 SER 4 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 1hv4H1 SER 4 HB3 -0.04 0.14 0.13 -0.04 3.93 4.11 1hv4H1 ALA 5 H 0.00 0.19 0.19 -0.55 8.40 8.24 1hv4H1 ALA 5 HA 0.00 0.16 0.40 -0.75 4.34 4.15 1hv4H1 ALA 5 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1hv4H1 GLU 6 H 0.01 0.04 -0.28 -0.55 8.60 7.81 1hv4H1 GLU 6 HA 0.01 0.15 0.59 -0.75 4.29 4.29 1hv4H1 GLU 6 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 1hv4H1 GLU 6 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 1hv4H1 GLU 6 HG2 0.01 -0.10 0.04 -0.04 2.34 2.25 1hv4H1 GLU 6 HG3 0.01 0.09 0.01 -0.04 2.34 2.41 1hv4H1 GLU 7 H 0.03 0.03 -0.15 -0.55 8.60 7.97 1hv4H1 GLU 7 HA 0.03 0.04 0.34 -0.75 4.29 3.95 1hv4H1 GLU 7 HB2 0.15 0.14 0.13 -0.04 2.09 2.47 1hv4H1 GLU 7 HB3 0.33 0.08 -0.02 -0.04 1.99 2.34 1hv4H1 GLU 7 HG2 0.08 0.04 0.08 -0.04 2.34 2.50 1hv4H1 GLU 7 HG3 0.04 -0.09 0.09 -0.04 2.34 2.34 1hv4H1 LYS 8 H -0.00 0.34 -0.45 -0.55 8.42 7.76 1hv4H1 LYS 8 HA -0.24 0.05 0.38 -0.75 4.32 3.76 1hv4H1 LYS 8 HB2 -0.05 0.10 0.06 -0.04 1.87 1.94 1hv4H1 LYS 8 HB3 -0.13 0.02 0.00 -0.04 1.79 1.65 1hv4H1 LYS 8 HG2 -0.24 -0.03 -0.05 -0.04 1.46 1.10 1hv4H1 LYS 8 HG3 -0.00 0.14 -0.10 -0.04 1.46 1.45 1hv4H1 LYS 8 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1hv4H1 LYS 8 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.51 1hv4H1 LYS 8 HE2 -0.06 -0.04 -0.07 -0.04 2.99 2.78 1hv4H1 LYS 8 HE3 0.07 0.14 -0.07 -0.04 2.99 3.09 1hv4H1 GLN 9 H -0.02 0.30 -0.13 -0.55 8.47 8.08 1hv4H1 GLN 9 HA 0.01 0.01 0.38 -0.75 4.36 4.00 1hv4H1 GLN 9 HB2 0.01 0.06 0.21 -0.04 2.15 2.39 1hv4H1 GLN 9 HB3 0.01 0.01 0.32 -0.04 2.02 2.32 1hv4H1 GLN 9 HG2 0.04 -0.01 -0.20 -0.04 2.40 2.19 1hv4H1 GLN 9 HG3 0.03 0.00 0.02 -0.04 2.39 2.40 1hv4H1 GLN 9 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 1hv4H1 GLN 9 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 1hv4H1 LEU 10 H 0.02 0.84 -0.01 -0.55 8.37 8.66 1hv4H1 LEU 10 HA 0.08 -0.03 0.34 -0.75 4.35 3.98 1hv4H1 LEU 10 HB2 0.02 0.14 0.09 -0.04 1.64 1.84 1hv4H1 LEU 10 HB3 0.10 -0.02 -0.06 -0.04 1.64 1.62 1hv4H1 LEU 10 HG 0.03 -0.03 -0.18 -0.04 1.64 1.41 1hv4H1 LEU 10 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1hv4H1 LEU 10 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 1hv4H1 ILE 11 H -0.07 0.48 -0.33 -0.55 8.25 7.78 1hv4H1 ILE 11 HA 0.16 0.01 0.53 -0.75 4.18 4.13 1hv4H1 ILE 11 HB -0.35 0.11 0.21 -0.04 1.89 1.82 1hv4H1 ILE 11 HG12 -1.41 -0.07 -0.08 -0.04 1.49 -0.11 1hv4H1 ILE 11 HG13 -0.40 0.01 0.01 -0.04 1.21 0.78 1hv4H1 ILE 11 HG23 -0.69 -0.02 -0.17 -0.04 0.93 0.02 1hv4H1 ILE 11 HD13 -0.60 -0.00 -0.09 -0.04 0.88 0.15 1hv4H1 THR 12 H -0.03 0.73 0.15 -0.55 8.28 8.59 1hv4H1 THR 12 HA 0.19 0.03 0.44 -0.75 4.39 4.29 1hv4H1 THR 12 HB 0.09 -0.03 0.04 -0.04 4.32 4.38 1hv4H1 THR 12 HG23 -0.08 0.02 0.05 -0.04 1.22 1.17 1hv4H1 GLY 13 H 0.12 0.60 -0.15 -0.55 8.43 8.46 1hv4H1 GLY 13 HA2 0.12 0.04 0.45 -0.51 4.01 4.11 1hv4H1 GLY 13 HA3 0.12 0.04 0.30 -0.51 4.01 3.96 1hv4H1 LEU 14 H 0.23 0.39 -0.07 -0.55 8.37 8.37 1hv4H1 LEU 14 HA 0.07 -0.01 0.33 -0.75 4.35 3.98 1hv4H1 LEU 14 HB2 0.17 0.09 0.18 -0.04 1.64 2.05 1hv4H1 LEU 14 HB3 0.40 0.09 0.09 -0.04 1.64 2.19 1hv4H1 LEU 14 HG -0.78 -0.05 -0.05 -0.04 1.64 0.72 1hv4H1 LEU 14 HD13 -0.57 -0.00 -0.01 -0.04 0.93 0.31 1hv4H1 LEU 14 HD23 -0.73 -0.01 -0.05 -0.04 0.89 0.05 1hv4H1 TRP 15 H 0.52 0.44 -0.43 -0.55 7.97 7.94 1hv4H1 TRP 15 HA 0.17 -0.06 0.34 -0.75 4.62 4.32 1hv4H1 TRP 15 HB2 0.25 0.07 0.09 -0.04 3.23 3.60 1hv4H1 TRP 15 HB3 0.12 0.19 0.16 -0.04 3.23 3.65 1hv4H1 TRP 15 HD1 0.06 0.02 -0.06 -0.04 7.22 7.20 1hv4H1 TRP 15 HE1 0.06 -0.00 -0.02 -0.04 10.20 10.19 1hv4H1 TRP 15 HE3 0.30 -0.01 -0.02 -0.04 7.59 7.82 1hv4H1 TRP 15 HZ2 0.10 -0.01 0.02 -0.04 7.44 7.50 1hv4H1 TRP 15 HZ3 0.12 -0.04 -0.07 -0.04 7.13 7.10 1hv4H1 TRP 15 HH2 0.14 0.07 -0.09 -0.04 7.19 7.27 1hv4H1 GLY 16 H 0.20 0.49 -0.13 -0.55 8.43 8.44 1hv4H1 GLY 16 HA2 -0.13 -0.03 0.36 -0.51 4.01 3.69 1hv4H1 GLY 16 HA3 0.03 0.01 0.33 -0.51 4.01 3.86 1hv4H1 LYS 17 H 0.08 0.30 -0.39 -0.55 8.42 7.86 1hv4H1 LYS 17 HA 0.01 0.05 0.59 -0.75 4.32 4.21 1hv4H1 LYS 17 HB2 0.35 0.12 0.13 -0.04 1.87 2.43 1hv4H1 LYS 17 HB3 0.31 -0.08 -0.05 -0.04 1.79 1.94 1hv4H1 LYS 17 HG2 0.16 -0.05 -0.00 -0.04 1.46 1.53 1hv4H1 LYS 17 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.47 1hv4H1 LYS 17 HD2 0.09 0.02 -0.08 -0.04 1.69 1.68 1hv4H1 LYS 17 HD3 0.17 0.02 -0.08 -0.04 1.68 1.75 1hv4H1 LYS 17 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.95 1hv4H1 LYS 17 HE3 0.09 -0.03 -0.07 -0.04 2.99 2.94 1hv4H1 VAL 18 H 0.01 0.45 -0.01 -0.55 8.24 8.14 1hv4H1 VAL 18 HA 0.19 -0.10 0.29 -0.75 4.13 3.76 1hv4H1 VAL 18 HB -0.45 0.10 0.09 -0.04 2.12 1.82 1hv4H1 VAL 18 HG13 -0.02 -0.06 -0.32 -0.04 0.97 0.52 1hv4H1 VAL 18 HG23 0.01 0.09 0.01 -0.04 0.95 1.02 1hv4H1 ASN 19 H -0.04 0.13 0.13 -0.55 8.53 8.20 1hv4H1 ASN 19 HA -0.12 0.20 0.72 -0.75 4.76 4.81 1hv4H1 ASN 19 HB2 -0.12 0.19 0.17 -0.04 2.88 3.07 1hv4H1 ASN 19 HB3 -0.09 -0.09 0.29 -0.04 2.79 2.85 1hv4H1 ASN 19 HD21 -0.08 0.02 0.05 -0.04 7.03 6.97 1hv4H1 ASN 19 HD22 -0.12 0.10 0.07 -0.04 7.74 7.75 1hv4H1 VAL 20 H -0.15 0.43 0.03 -0.55 8.24 8.00 1hv4H1 VAL 20 HA -0.01 0.02 0.22 -0.75 4.13 3.61 1hv4H1 VAL 20 HB 0.07 -0.00 0.04 -0.04 2.12 2.18 1hv4H1 VAL 20 HG13 -0.15 0.05 -0.01 -0.04 0.97 0.83 1hv4H1 VAL 20 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.84 1hv4H1 ALA 21 H -0.04 0.07 -0.40 -0.55 8.40 7.49 1hv4H1 ALA 21 HA -0.01 0.10 0.40 -0.75 4.34 4.08 1hv4H1 ALA 21 HB3 -0.03 0.01 0.04 -0.04 1.41 1.40 1hv4H1 ASP 22 H -0.03 0.12 -0.02 -0.55 8.40 7.92 1hv4H1 ASP 22 HA -0.00 0.11 0.52 -0.75 4.63 4.50 1hv4H1 ASP 22 HB2 -0.06 0.01 0.17 -0.04 2.71 2.79 1hv4H1 ASP 22 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1hv4H1 CYS 23 H 0.04 0.47 -0.02 -0.55 8.50 8.44 1hv4H1 CYS 23 HA 0.05 0.05 0.35 -0.75 4.58 4.27 1hv4H1 CYS 23 HB2 0.02 0.04 -0.03 -0.04 2.97 2.97 1hv4H1 CYS 23 HB3 -0.03 0.00 -0.09 -0.04 2.97 2.81 1hv4H1 GLY 24 H 0.01 0.50 -0.23 -0.55 8.43 8.17 1hv4H1 GLY 24 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1hv4H1 GLY 24 HA3 0.02 0.16 -0.09 -0.51 4.01 3.60 1hv4H1 ALA 25 H 0.01 0.38 -0.41 -0.55 8.40 7.83 1hv4H1 ALA 25 HA 0.01 0.02 0.41 -0.75 4.34 4.02 1hv4H1 ALA 25 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 1hv4H1 GLU 26 H 0.01 0.64 -0.00 -0.55 8.60 8.69 1hv4H1 GLU 26 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 1hv4H1 GLU 26 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1hv4H1 GLU 26 HB3 -0.05 0.10 0.14 -0.04 1.99 2.14 1hv4H1 GLU 26 HG2 -0.15 -0.01 -0.04 -0.04 2.34 2.10 1hv4H1 GLU 26 HG3 -0.07 -0.05 -0.12 -0.04 2.34 2.06 1hv4H1 ALA 27 H -0.03 0.64 -0.28 -0.55 8.40 8.19 1hv4H1 ALA 27 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 1hv4H1 ALA 27 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 1hv4H1 LEU 28 H 0.01 0.56 0.03 -0.55 8.37 8.43 1hv4H1 LEU 28 HA 0.05 -0.03 0.32 -0.75 4.35 3.93 1hv4H1 LEU 28 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 1hv4H1 LEU 28 HB3 0.02 0.08 0.00 -0.04 1.64 1.70 1hv4H1 LEU 28 HG -0.06 -0.05 0.02 -0.04 1.64 1.51 1hv4H1 LEU 28 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1hv4H1 LEU 28 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1hv4H1 ALA 29 H -0.00 0.54 -0.45 -0.55 8.40 7.94 1hv4H1 ALA 29 HA -0.01 0.02 0.33 -0.75 4.34 3.93 1hv4H1 ALA 29 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1hv4H1 ARG 30 H -0.03 0.60 -0.01 -0.55 8.46 8.47 1hv4H1 ARG 30 HA -0.07 -0.06 0.34 -0.75 4.34 3.79 1hv4H1 ARG 30 HB2 -0.05 0.15 0.18 -0.04 1.90 2.15 1hv4H1 ARG 30 HB3 -0.08 -0.09 0.01 -0.04 1.80 1.60 1hv4H1 ARG 30 HG2 -0.06 -0.08 0.04 -0.04 1.67 1.52 1hv4H1 ARG 30 HG3 -0.05 0.13 0.12 -0.04 1.67 1.82 1hv4H1 ARG 30 HD2 -0.07 0.02 -0.09 -0.04 3.22 3.05 1hv4H1 ARG 30 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1hv4H1 LEU 31 H -0.01 0.58 -0.31 -0.55 8.37 8.08 1hv4H1 LEU 31 HA -0.01 -0.04 0.36 -0.75 4.35 3.90 1hv4H1 LEU 31 HB2 0.08 -0.03 0.04 -0.04 1.64 1.68 1hv4H1 LEU 31 HB3 0.06 0.14 0.09 -0.04 1.64 1.90 1hv4H1 LEU 31 HG 0.06 0.02 -0.24 -0.04 1.64 1.43 1hv4H1 LEU 31 HD13 0.19 -0.03 -0.06 -0.04 0.93 0.99 1hv4H1 LEU 31 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.94 1hv4H1 LEU 32 H -0.01 0.56 -0.10 -0.55 8.37 8.27 1hv4H1 LEU 32 HA -0.02 -0.03 0.21 -0.75 4.35 3.75 1hv4H1 LEU 32 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 1hv4H1 LEU 32 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1hv4H1 LEU 32 HG 0.01 0.28 0.10 -0.04 1.64 1.99 1hv4H1 LEU 32 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1hv4H1 LEU 32 HD23 0.19 -0.04 -0.15 -0.04 0.89 0.85 1hv4H1 ILE 33 H -0.07 0.48 -0.28 -0.55 8.25 7.83 1hv4H1 ILE 33 HA -0.06 0.06 0.42 -0.75 4.18 3.84 1hv4H1 ILE 33 HB -0.08 0.02 0.05 -0.04 1.89 1.84 1hv4H1 ILE 33 HG12 -0.03 -0.09 -0.04 -0.04 1.49 1.29 1hv4H1 ILE 33 HG13 -0.04 0.12 -0.07 -0.04 1.21 1.18 1hv4H1 ILE 33 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1hv4H1 ILE 33 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 1hv4H1 VAL 34 H -0.25 0.67 -0.01 -0.55 8.24 8.10 1hv4H1 VAL 34 HA -0.24 0.04 0.59 -0.75 4.13 3.77 1hv4H1 VAL 34 HB -0.82 0.06 0.12 -0.04 2.12 1.44 1hv4H1 VAL 34 HG13 -0.81 -0.03 -0.08 -0.04 0.97 0.01 1hv4H1 VAL 34 HG23 -0.23 -0.01 0.03 -0.04 0.95 0.71 1hv4H1 TYR 35 H -0.42 0.58 -0.08 -0.55 8.29 7.83 1hv4H1 TYR 35 HA -0.67 0.14 0.87 -0.75 4.56 4.15 1hv4H1 TYR 35 HB2 -0.67 0.06 0.21 -0.04 3.06 2.61 1hv4H1 TYR 35 HB3 -1.94 -0.10 0.11 -0.04 2.98 1.01 1hv4H1 TYR 35 HD2 -0.11 0.04 -0.03 -0.04 7.15 7.01 1hv4H1 TYR 35 HE2 0.04 0.02 -0.05 -0.04 6.85 6.81 1hv4H1 PRO 36 HA -0.06 0.27 0.38 -0.51 4.44 4.52 1hv4H1 PRO 36 HB2 0.16 -0.08 0.04 -0.04 2.28 2.36 1hv4H1 PRO 36 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1hv4H1 PRO 36 HG2 0.07 -0.02 0.05 -0.04 2.03 2.08 1hv4H1 PRO 36 HG3 -0.02 0.20 0.01 -0.04 2.03 2.18 1hv4H1 PRO 36 HD2 0.07 -0.02 0.12 -0.04 3.68 3.81 1hv4H1 PRO 36 HD3 -0.12 0.52 -0.74 -0.04 3.65 3.27 1hv4H1 TRP 37 H 0.24 0.12 -0.23 -0.55 7.97 7.55 1hv4H1 TRP 37 HA 0.04 0.05 0.37 -0.75 4.62 4.33 1hv4H1 TRP 37 HB2 0.04 0.01 0.07 -0.04 3.23 3.31 1hv4H1 TRP 37 HB3 0.05 0.01 0.09 -0.04 3.23 3.33 1hv4H1 TRP 37 HD1 0.13 -0.01 -0.22 -0.04 7.22 7.08 1hv4H1 TRP 37 HE1 0.00 -0.04 -0.05 -0.04 10.20 10.07 1hv4H1 TRP 37 HE3 0.08 -0.01 0.00 -0.04 7.59 7.62 1hv4H1 TRP 37 HZ2 -0.18 -0.02 -0.02 -0.04 7.44 7.17 1hv4H1 TRP 37 HZ3 0.13 0.05 0.04 -0.04 7.13 7.32 1hv4H1 TRP 37 HH2 0.03 0.01 0.01 -0.04 7.19 7.20 1hv4H1 THR 38 H -0.56 0.59 -0.24 -0.55 8.28 7.52 1hv4H1 THR 38 HA 0.27 -0.01 0.36 -0.75 4.39 4.26 1hv4H1 THR 38 HB 0.11 -0.07 -0.02 -0.04 4.32 4.30 1hv4H1 THR 38 HG23 -0.27 -0.02 0.02 -0.04 1.22 0.91 1hv4H1 GLN 39 H 0.04 0.64 -0.31 -0.55 8.47 8.30 1hv4H1 GLN 39 HA 0.16 0.01 0.34 -0.75 4.36 4.12 1hv4H1 GLN 39 HB2 0.05 0.12 0.08 -0.04 2.15 2.36 1hv4H1 GLN 39 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.92 1hv4H1 GLN 39 HG2 0.06 -0.08 0.02 -0.04 2.40 2.36 1hv4H1 GLN 39 HG3 0.03 0.10 0.11 -0.04 2.39 2.58 1hv4H1 GLN 39 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.88 1hv4H1 GLN 39 HE22 -0.00 0.22 -0.01 -0.04 7.69 7.86 1hv4H1 ARG 40 H 0.05 0.46 -0.32 -0.55 8.46 8.10 1hv4H1 ARG 40 HA -0.07 0.00 0.33 -0.75 4.34 3.84 1hv4H1 ARG 40 HB2 -0.04 0.14 0.17 -0.04 1.90 2.13 1hv4H1 ARG 40 HB3 -0.41 0.01 0.00 -0.04 1.80 1.37 1hv4H1 ARG 40 HG2 -0.23 -0.01 0.01 -0.04 1.67 1.40 1hv4H1 ARG 40 HG3 -0.09 -0.04 0.06 -0.04 1.67 1.56 1hv4H1 ARG 40 HD2 -0.10 -0.04 0.02 -0.04 3.22 3.06 1hv4H1 ARG 40 HD3 -0.09 0.02 0.04 -0.04 3.22 3.14 1hv4H1 PHE 41 H 0.04 0.41 -0.28 -0.55 8.34 7.95 1hv4H1 PHE 41 HA -0.23 0.10 0.54 -0.75 4.62 4.28 1hv4H1 PHE 41 HB2 -0.78 0.10 0.04 -0.04 3.15 2.46 1hv4H1 PHE 41 HB3 -0.53 -0.05 0.12 -0.04 3.06 2.56 1hv4H1 PHE 41 HD2 -0.09 0.07 0.05 -0.04 7.28 7.27 1hv4H1 PHE 41 HE2 0.08 0.14 -0.11 -0.04 7.38 7.44 1hv4H1 PHE 41 HZ 0.05 0.01 -0.03 -0.04 7.32 7.30 1hv4H1 PHE 42 H -0.12 0.64 -0.47 -0.55 8.34 7.83 1hv4H1 PHE 42 HA -0.47 0.13 0.86 -0.75 4.62 4.39 1hv4H1 PHE 42 HB2 -0.31 0.10 0.07 -0.04 3.15 2.96 1hv4H1 PHE 42 HB3 -1.22 -0.08 0.11 -0.04 3.06 1.83 1hv4H1 PHE 42 HD2 -0.55 0.02 -0.08 -0.04 7.28 6.63 1hv4H1 PHE 42 HE2 -0.16 -0.02 -0.08 -0.04 7.38 7.08 1hv4H1 PHE 42 HZ 0.10 -0.04 -0.07 -0.04 7.32 7.27 1hv4H1 SER 43 H -0.06 0.31 -0.19 -0.55 8.46 7.97 1hv4H1 SER 43 HA 0.03 0.11 0.42 -0.75 4.49 4.29 1hv4H1 SER 43 HB2 0.01 -0.04 0.05 -0.04 3.95 3.92 1hv4H1 SER 43 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 1hv4H1 SER 44 H 0.07 0.11 -0.37 -0.55 8.46 7.72 1hv4H1 SER 44 HA 0.14 0.09 0.42 -0.75 4.49 4.39 1hv4H1 SER 44 HB2 0.19 -0.01 0.13 -0.04 3.95 4.22 1hv4H1 SER 44 HB3 0.14 0.01 0.05 -0.04 3.93 4.08 1hv4H1 PHE 45 H 0.27 0.48 -0.69 -0.55 8.34 7.85 1hv4H1 PHE 45 HA 0.03 0.15 0.86 -0.75 4.62 4.91 1hv4H1 PHE 45 HB2 0.06 0.23 -0.02 -0.04 3.15 3.39 1hv4H1 PHE 45 HB3 0.01 -0.12 0.08 -0.04 3.06 2.99 1hv4H1 PHE 45 HD2 -0.03 -0.10 -0.62 -0.04 7.28 6.49 1hv4H1 PHE 45 HE2 -0.18 0.00 -0.11 -0.04 7.38 7.05 1hv4H1 PHE 45 HZ -0.28 -0.01 -0.05 -0.04 7.32 6.95 1hv4H1 GLY 46 H 0.15 0.23 -0.23 -0.55 8.43 8.04 1hv4H1 GLY 46 HA2 0.07 0.01 0.30 -0.51 4.01 3.89 1hv4H1 GLY 46 HA3 0.07 -0.01 0.43 -0.51 4.01 4.00 1hv4H1 ASN 47 H 0.05 0.08 0.22 -0.55 8.53 8.34 1hv4H1 ASN 47 HA 0.04 0.03 0.43 -0.75 4.76 4.51 1hv4H1 ASN 47 HB2 0.03 0.01 0.15 -0.04 2.88 3.03 1hv4H1 ASN 47 HB3 0.03 0.08 0.16 -0.04 2.79 3.02 1hv4H1 ASN 47 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.88 1hv4H1 ASN 47 HD22 0.02 0.24 -0.21 -0.04 7.74 7.75 1hv4H1 LEU 48 H 0.04 0.12 0.17 -0.55 8.37 8.15 1hv4H1 LEU 48 HA 0.04 0.14 0.47 -0.75 4.35 4.25 1hv4H1 LEU 48 HB2 0.05 0.01 -0.02 -0.04 1.64 1.64 1hv4H1 LEU 48 HB3 0.04 -0.01 0.09 -0.04 1.64 1.73 1hv4H1 LEU 48 HG 0.09 0.12 -0.76 -0.04 1.64 1.05 1hv4H1 LEU 48 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1hv4H1 LEU 48 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 1hv4H1 SER 49 H 0.03 0.06 0.05 -0.55 8.46 8.05 1hv4H1 SER 49 HA 0.02 0.13 0.39 -0.75 4.49 4.27 1hv4H1 SER 49 HB2 0.02 -0.02 0.12 -0.04 3.95 4.04 1hv4H1 SER 49 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 1hv4H1 SER 50 H 0.01 0.10 -0.28 -0.55 8.46 7.75 1hv4H1 SER 50 HA 0.01 0.31 0.65 -0.75 4.49 4.71 1hv4H1 SER 50 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 1hv4H1 SER 50 HB3 0.01 0.12 -0.23 -0.04 3.93 3.78 1hv4H1 PRO 51 HA -0.01 0.17 0.38 -0.51 4.44 4.47 1hv4H1 PRO 51 HB2 -0.01 -0.12 0.18 -0.04 2.28 2.29 1hv4H1 PRO 51 HB3 -0.02 0.10 0.09 -0.04 2.02 2.15 1hv4H1 PRO 51 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 1hv4H1 PRO 51 HG3 -0.01 0.16 0.10 -0.04 2.03 2.24 1hv4H1 PRO 51 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 1hv4H1 PRO 51 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 1hv4H1 THR 52 H -0.00 0.20 -0.02 -0.55 8.28 7.90 1hv4H1 THR 52 HA -0.01 0.06 0.34 -0.75 4.39 4.03 1hv4H1 THR 52 HB -0.00 0.03 0.10 -0.04 4.32 4.40 1hv4H1 THR 52 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 1hv4H1 ALA 53 H 0.00 0.03 -0.74 -0.55 8.40 7.15 1hv4H1 ALA 53 HA 0.01 0.08 0.45 -0.75 4.34 4.12 1hv4H1 ALA 53 HB3 0.01 -0.05 -0.00 -0.04 1.41 1.33 1hv4H1 ILE 54 H 0.00 0.70 -0.24 -0.55 8.25 8.17 1hv4H1 ILE 54 HA 0.02 0.13 0.78 -0.75 4.18 4.36 1hv4H1 ILE 54 HB -0.00 0.15 0.20 -0.04 1.89 2.20 1hv4H1 ILE 54 HG12 0.03 -0.03 0.01 -0.04 1.49 1.45 1hv4H1 ILE 54 HG13 0.01 0.21 -0.10 -0.04 1.21 1.29 1hv4H1 ILE 54 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1hv4H1 ILE 54 HD13 0.01 0.01 -0.13 -0.04 0.88 0.72 1hv4H1 LEU 55 H -0.00 0.26 0.04 -0.55 8.37 8.12 1hv4H1 LEU 55 HA -0.00 0.05 0.33 -0.75 4.35 3.97 1hv4H1 LEU 55 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 1hv4H1 LEU 55 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.57 1hv4H1 LEU 55 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1hv4H1 LEU 55 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1hv4H1 LEU 55 HD23 -0.01 0.05 -0.13 -0.04 0.89 0.75 1hv4H1 GLY 56 H 0.00 0.19 -0.38 -0.55 8.43 7.69 1hv4H1 GLY 56 HA2 -0.01 0.03 0.34 -0.51 4.01 3.87 1hv4H1 GLY 56 HA3 -0.00 -0.00 0.19 -0.51 4.01 3.69 1hv4H1 ASN 57 H 0.01 0.22 -0.25 -0.55 8.53 7.96 1hv4H1 ASN 57 HA 0.00 0.03 0.44 -0.75 4.76 4.47 1hv4H1 ASN 57 HB2 0.03 0.23 0.30 -0.04 2.88 3.40 1hv4H1 ASN 57 HB3 0.03 0.06 0.26 -0.04 2.79 3.11 1hv4H1 ASN 57 HD21 0.12 0.19 0.14 -0.04 7.03 7.44 1hv4H1 ASN 57 HD22 0.11 0.22 0.10 -0.04 7.74 8.12 1hv4H1 PRO 58 HA -0.03 0.08 0.52 -0.51 4.44 4.50 1hv4H1 PRO 58 HB2 -0.04 -0.00 0.07 -0.04 2.28 2.26 1hv4H1 PRO 58 HB3 -0.02 0.09 0.17 -0.04 2.02 2.21 1hv4H1 PRO 58 HG2 -0.05 -0.01 0.05 -0.04 2.03 1.98 1hv4H1 PRO 58 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 1hv4H1 PRO 58 HD2 -0.02 0.06 0.29 -0.04 3.68 3.98 1hv4H1 PRO 58 HD3 -0.01 0.25 0.22 -0.04 3.65 4.07 1hv4H1 MET 59 H -0.08 0.17 -0.20 -0.55 8.47 7.81 1hv4H1 MET 59 HA -0.23 0.10 0.63 -0.75 4.52 4.27 1hv4H1 MET 59 HB2 -0.23 0.06 0.12 -0.04 2.15 2.06 1hv4H1 MET 59 HB3 -1.05 0.04 -0.03 -0.04 2.03 0.96 1hv4H1 MET 59 HG2 -0.18 -0.05 -0.01 -0.04 2.63 2.35 1hv4H1 MET 59 HG3 -0.21 0.08 0.04 -0.04 2.56 2.43 1hv4H1 MET 59 HE3 -0.23 -0.02 0.08 -0.04 2.10 1.89 1hv4H1 VAL 60 H -0.03 0.16 -0.21 -0.55 8.24 7.61 1hv4H1 VAL 60 HA 0.13 0.05 0.37 -0.75 4.13 3.93 1hv4H1 VAL 60 HB 0.02 0.39 0.19 -0.04 2.12 2.68 1hv4H1 VAL 60 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1hv4H1 VAL 60 HG23 0.12 -0.01 0.06 -0.04 0.95 1.07 1hv4H1 ARG 61 H -0.01 0.54 -0.01 -0.55 8.46 8.43 1hv4H1 ARG 61 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 1hv4H1 ARG 61 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 1hv4H1 ARG 61 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.73 1hv4H1 ARG 61 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.58 1hv4H1 ARG 61 HG3 -0.00 0.35 -0.03 -0.04 1.67 1.94 1hv4H1 ARG 61 HD2 -0.01 0.17 0.01 -0.04 3.22 3.36 1hv4H1 ARG 61 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.08 1hv4H1 ALA 62 H -0.03 0.40 -0.47 -0.55 8.40 7.76 1hv4H1 ALA 62 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 1hv4H1 ALA 62 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 1hv4H1 HIS 63 H 0.07 0.70 -0.04 -0.55 8.41 8.59 1hv4H1 HIS 63 HA 0.05 -0.04 0.40 -0.75 4.63 4.29 1hv4H1 HIS 63 HB2 0.05 0.03 0.14 -0.04 3.26 3.44 1hv4H1 HIS 63 HB3 0.07 0.13 0.14 -0.04 3.20 3.50 1hv4H1 HIS 63 HD2 0.18 -0.01 0.03 -0.04 6.97 7.12 1hv4H1 HIS 63 HE1 0.34 -0.00 -0.04 -0.04 7.75 8.01 1hv4H1 GLY 64 H 0.07 0.69 -0.34 -0.55 8.43 8.30 1hv4H1 GLY 64 HA2 0.01 -0.04 0.36 -0.51 4.01 3.84 1hv4H1 GLY 64 HA3 0.02 0.12 -0.07 -0.51 4.01 3.57 1hv4H1 LYS 65 H 0.01 0.54 -0.17 -0.55 8.42 8.25 1hv4H1 LYS 65 HA 0.03 0.05 0.45 -0.75 4.32 4.09 1hv4H1 LYS 65 HB2 0.02 -0.16 -0.11 -0.04 1.87 1.58 1hv4H1 LYS 65 HB3 0.01 0.08 0.12 -0.04 1.79 1.95 1hv4H1 LYS 65 HG2 0.01 0.18 0.20 -0.04 1.46 1.80 1hv4H1 LYS 65 HG3 0.02 0.04 -0.16 -0.04 1.46 1.32 1hv4H1 LYS 65 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1hv4H1 LYS 65 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1hv4H1 LYS 65 HE2 0.03 0.02 -0.15 -0.04 2.99 2.84 1hv4H1 LYS 65 HE3 0.02 -0.08 -0.12 -0.04 2.99 2.77 1hv4H1 LYS 66 H -0.02 0.45 -0.25 -0.55 8.42 8.05 1hv4H1 LYS 66 HA 0.03 -0.01 0.42 -0.75 4.32 4.01 1hv4H1 LYS 66 HB2 0.00 0.08 0.11 -0.04 1.87 2.03 1hv4H1 LYS 66 HB3 -0.11 0.07 0.11 -0.04 1.79 1.82 1hv4H1 LYS 66 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1hv4H1 LYS 66 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1hv4H1 LYS 66 HD2 0.10 0.01 -0.03 -0.04 1.69 1.73 1hv4H1 LYS 66 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.67 1hv4H1 LYS 66 HE2 0.11 0.02 -0.05 -0.04 2.99 3.03 1hv4H1 LYS 66 HE3 0.17 -0.00 -0.02 -0.04 2.99 3.09 1hv4H1 VAL 67 H -0.15 0.83 -0.02 -0.55 8.24 8.36 1hv4H1 VAL 67 HA 0.06 -0.01 0.36 -0.75 4.13 3.79 1hv4H1 VAL 67 HB -0.02 0.19 0.19 -0.04 2.12 2.44 1hv4H1 VAL 67 HG13 0.20 -0.03 -0.19 -0.04 0.97 0.91 1hv4H1 VAL 67 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.80 1hv4H1 LEU 68 H 0.09 0.48 -0.18 -0.55 8.37 8.21 1hv4H1 LEU 68 HA 0.24 0.02 0.47 -0.75 4.35 4.33 1hv4H1 LEU 68 HB2 0.06 0.06 0.14 -0.04 1.64 1.86 1hv4H1 LEU 68 HB3 0.11 0.09 0.17 -0.04 1.64 1.97 1hv4H1 LEU 68 HG 0.25 -0.02 -0.11 -0.04 1.64 1.72 1hv4H1 LEU 68 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1hv4H1 LEU 68 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1hv4H1 THR 69 H 0.18 0.68 -0.09 -0.55 8.28 8.50 1hv4H1 THR 69 HA 0.46 0.02 0.47 -0.75 4.39 4.58 1hv4H1 THR 69 HB 0.17 -0.06 0.08 -0.04 4.32 4.47 1hv4H1 THR 69 HG23 0.12 0.00 0.04 -0.04 1.22 1.35 1hv4H1 SER 70 H 0.23 0.42 -0.51 -0.55 8.46 8.05 1hv4H1 SER 70 HA 0.04 0.05 0.46 -0.75 4.49 4.28 1hv4H1 SER 70 HB2 0.04 -0.06 0.06 -0.04 3.95 3.95 1hv4H1 SER 70 HB3 0.10 0.09 0.12 -0.04 3.93 4.21 1hv4H1 PHE 71 H 0.51 0.42 -0.22 -0.55 8.34 8.50 1hv4H1 PHE 71 HA 0.01 -0.00 0.38 -0.75 4.62 4.25 1hv4H1 PHE 71 HB2 0.06 0.34 0.14 -0.04 3.15 3.66 1hv4H1 PHE 71 HB3 -0.18 -0.08 0.03 -0.04 3.06 2.80 1hv4H1 PHE 71 HD2 0.07 0.07 0.07 -0.04 7.28 7.45 1hv4H1 PHE 71 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.34 1hv4H1 PHE 71 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1hv4H1 GLY 72 H 0.17 0.29 -0.86 -0.55 8.43 7.48 1hv4H1 GLY 72 HA2 -0.60 0.01 0.37 -0.51 4.01 3.28 1hv4H1 GLY 72 HA3 0.27 0.15 0.28 -0.51 4.01 4.19 1hv4H1 ASP 73 H -0.02 0.52 -0.22 -0.55 8.40 8.13 1hv4H1 ASP 73 HA -0.06 0.06 0.47 -0.75 4.63 4.34 1hv4H1 ASP 73 HB2 -0.18 0.10 0.02 -0.04 2.71 2.61 1hv4H1 ASP 73 HB3 -0.13 -0.04 0.07 -0.04 2.70 2.56 1hv4H1 ALA 74 H -0.08 0.24 -0.41 -0.55 8.40 7.61 1hv4H1 ALA 74 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1hv4H1 ALA 74 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1hv4H1 VAL 75 H -0.39 0.67 -0.01 -0.55 8.24 7.96 1hv4H1 VAL 75 HA -0.44 -0.06 0.25 -0.75 4.13 3.14 1hv4H1 VAL 75 HB -0.70 0.14 0.02 -0.04 2.12 1.54 1hv4H1 VAL 75 HG13 -0.29 -0.02 -0.07 -0.04 0.97 0.55 1hv4H1 VAL 75 HG23 -0.80 0.05 -0.01 -0.04 0.95 0.15 1hv4H1 LYS 76 H -0.19 0.14 -0.94 -0.55 8.42 6.88 1hv4H1 LYS 76 HA -0.08 0.00 0.33 -0.75 4.32 3.81 1hv4H1 LYS 76 HB2 -0.08 -0.01 0.17 -0.04 1.87 1.90 1hv4H1 LYS 76 HB3 -0.07 0.11 0.00 -0.04 1.79 1.79 1hv4H1 LYS 76 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.34 1hv4H1 LYS 76 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1hv4H1 LYS 76 HD2 0.00 0.09 -0.05 -0.04 1.69 1.69 1hv4H1 LYS 76 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1hv4H1 LYS 76 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 1hv4H1 LYS 76 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1hv4H1 ASN 77 H -0.12 0.44 -0.38 -0.55 8.53 7.92 1hv4H1 ASN 77 HA -0.10 0.09 0.56 -0.75 4.76 4.56 1hv4H1 ASN 77 HB2 -0.04 -0.10 0.02 -0.04 2.88 2.73 1hv4H1 ASN 77 HB3 -0.04 0.11 -0.05 -0.04 2.79 2.76 1hv4H1 ASN 77 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.91 1hv4H1 ASN 77 HD22 -0.03 0.02 -0.16 -0.04 7.74 7.53 1hv4H1 LEU 78 H -0.27 0.26 -0.06 -0.55 8.37 7.76 1hv4H1 LEU 78 HA -0.33 0.11 0.31 -0.75 4.35 3.68 1hv4H1 LEU 78 HB2 -0.64 -0.02 -0.01 -0.04 1.64 0.93 1hv4H1 LEU 78 HB3 -1.64 -0.03 0.08 -0.04 1.64 0.00 1hv4H1 LEU 78 HG -0.47 0.16 0.03 -0.04 1.64 1.32 1hv4H1 LEU 78 HD13 -0.80 -0.02 -0.02 -0.04 0.93 0.05 1hv4H1 LEU 78 HD23 -0.78 0.03 -0.16 -0.04 0.89 -0.06 1hv4H1 ASP 79 H -0.05 0.05 -1.07 -0.55 8.40 6.78 1hv4H1 ASP 79 HA 0.16 0.23 0.86 -0.75 4.63 5.12 1hv4H1 ASP 79 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1hv4H1 ASP 79 HB3 0.07 0.02 0.20 -0.04 2.70 2.96 1hv4H1 ASN 80 H 0.03 0.06 -0.05 -0.55 8.53 8.02 1hv4H1 ASN 80 HA 0.04 0.06 0.58 -0.75 4.76 4.69 1hv4H1 ASN 80 HB2 0.00 -0.02 -0.45 -0.04 2.88 2.37 1hv4H1 ASN 80 HB3 0.00 0.04 -0.01 -0.04 2.79 2.79 1hv4H1 ASN 80 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 1hv4H1 ASN 80 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1hv4H1 ILE 81 H 0.05 0.09 0.06 -0.55 8.25 7.91 1hv4H1 ILE 81 HA 0.16 0.12 0.31 -0.75 4.18 4.02 1hv4H1 ILE 81 HB 0.02 0.02 0.04 -0.04 1.89 1.93 1hv4H1 ILE 81 HG12 -0.05 0.04 -0.01 -0.04 1.49 1.44 1hv4H1 ILE 81 HG13 0.02 -0.13 0.03 -0.04 1.21 1.09 1hv4H1 ILE 81 HG23 -0.26 0.01 -0.15 -0.04 0.93 0.48 1hv4H1 ILE 81 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1hv4H1 LYS 82 H 0.06 0.12 -0.16 -0.55 8.42 7.89 1hv4H1 LYS 82 HA 0.06 0.11 0.36 -0.75 4.32 4.09 1hv4H1 LYS 82 HB2 0.06 0.06 0.07 -0.04 1.87 2.02 1hv4H1 LYS 82 HB3 0.05 -0.05 0.06 -0.04 1.79 1.82 1hv4H1 LYS 82 HG2 0.05 0.01 -0.15 -0.04 1.46 1.33 1hv4H1 LYS 82 HG3 0.05 0.03 -0.04 -0.04 1.46 1.45 1hv4H1 LYS 82 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1hv4H1 LYS 82 HD3 0.04 -0.01 -0.16 -0.04 1.68 1.51 1hv4H1 LYS 82 HE2 0.03 0.03 -0.07 -0.04 2.99 2.93 1hv4H1 LYS 82 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1hv4H1 ASN 83 H 0.05 0.14 -0.17 -0.55 8.53 8.00 1hv4H1 ASN 83 HA 0.03 0.04 0.43 -0.75 4.76 4.51 1hv4H1 ASN 83 HB2 0.02 0.12 0.04 -0.04 2.88 3.02 1hv4H1 ASN 83 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1hv4H1 ASN 83 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1hv4H1 ASN 83 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 1hv4H1 THR 84 H 0.08 0.40 -0.26 -0.55 8.28 7.95 1hv4H1 THR 84 HA -0.06 0.07 0.58 -0.75 4.39 4.23 1hv4H1 THR 84 HB -0.16 -0.05 0.09 -0.04 4.32 4.16 1hv4H1 THR 84 HG23 -0.01 0.11 -0.01 -0.04 1.22 1.27 1hv4H1 PHE 85 H 0.18 0.43 -0.32 -0.55 8.34 8.09 1hv4H1 PHE 85 HA -0.05 0.17 1.01 -0.75 4.62 5.00 1hv4H1 PHE 85 HB2 -0.07 0.17 -0.03 -0.04 3.15 3.18 1hv4H1 PHE 85 HB3 -0.09 -0.09 0.02 -0.04 3.06 2.86 1hv4H1 PHE 85 HD2 -0.11 0.10 -0.09 -0.04 7.28 7.13 1hv4H1 PHE 85 HE2 -0.20 -0.03 -0.14 -0.04 7.38 6.97 1hv4H1 PHE 85 HZ -0.31 0.01 -0.19 -0.04 7.32 6.79 1hv4H1 ALA 86 H 0.06 0.29 -0.06 -0.55 8.40 8.14 1hv4H1 ALA 86 HA 0.05 0.14 0.47 -0.75 4.34 4.24 1hv4H1 ALA 86 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 1hv4H1 GLN 87 H -0.01 0.20 -0.18 -0.55 8.47 7.94 1hv4H1 GLN 87 HA -0.00 0.07 0.42 -0.75 4.36 4.10 1hv4H1 GLN 87 HB2 -0.02 0.03 -0.08 -0.04 2.15 2.04 1hv4H1 GLN 87 HB3 -0.02 0.02 0.07 -0.04 2.02 2.06 1hv4H1 GLN 87 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.34 1hv4H1 GLN 87 HG3 -0.03 0.03 0.03 -0.04 2.39 2.38 1hv4H1 GLN 87 HE21 -0.06 -0.10 -1.38 -0.04 6.97 5.39 1hv4H1 GLN 87 HE22 -0.03 0.17 -0.08 -0.04 7.69 7.71 1hv4H1 LEU 88 H 0.03 0.12 -0.49 -0.55 8.37 7.47 1hv4H1 LEU 88 HA 0.09 0.04 0.53 -0.75 4.35 4.25 1hv4H1 LEU 88 HB2 0.10 0.01 0.18 -0.04 1.64 1.89 1hv4H1 LEU 88 HB3 0.24 0.01 -0.04 -0.04 1.64 1.81 1hv4H1 LEU 88 HG 0.11 0.01 0.02 -0.04 1.64 1.73 1hv4H1 LEU 88 HD13 0.17 -0.01 0.04 -0.04 0.93 1.09 1hv4H1 LEU 88 HD23 -0.18 0.01 0.01 -0.04 0.89 0.69 1hv4H1 SER 89 H 0.09 0.64 -0.01 -0.55 8.46 8.63 1hv4H1 SER 89 HA 0.10 -0.00 0.58 -0.75 4.49 4.41 1hv4H1 SER 89 HB2 0.06 0.41 0.30 -0.04 3.95 4.67 1hv4H1 SER 89 HB3 0.05 0.07 0.22 -0.04 3.93 4.23 1hv4H1 GLU 90 H 0.02 0.52 -0.08 -0.55 8.60 8.52 1hv4H1 GLU 90 HA -0.07 0.03 0.40 -0.75 4.29 3.90 1hv4H1 GLU 90 HB2 -0.02 0.10 0.17 -0.04 2.09 2.31 1hv4H1 GLU 90 HB3 -0.01 0.09 0.15 -0.04 1.99 2.17 1hv4H1 GLU 90 HG2 -0.03 -0.02 -0.07 -0.04 2.34 2.18 1hv4H1 GLU 90 HG3 -0.05 -0.03 0.10 -0.04 2.34 2.31 1hv4H1 LEU 91 H -0.00 0.37 -0.18 -0.55 8.37 8.01 1hv4H1 LEU 91 HA -0.06 0.05 0.63 -0.75 4.35 4.22 1hv4H1 LEU 91 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.56 1hv4H1 LEU 91 HB3 -0.04 0.03 0.12 -0.04 1.64 1.70 1hv4H1 LEU 91 HG -0.03 0.15 0.18 -0.04 1.64 1.89 1hv4H1 LEU 91 HD13 -0.52 0.01 -0.07 -0.04 0.93 0.32 1hv4H1 LEU 91 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1hv4H1 HIS 92 H 0.07 0.45 -0.07 -0.55 8.41 8.31 1hv4H1 HIS 92 HA 0.09 -0.04 0.41 -0.75 4.63 4.33 1hv4H1 HIS 92 HB2 0.12 0.20 0.18 -0.04 3.26 3.71 1hv4H1 HIS 92 HB3 0.42 -0.05 0.02 -0.04 3.20 3.53 1hv4H1 HIS 92 HD2 0.15 -0.04 0.01 -0.04 6.97 7.05 1hv4H1 HIS 92 HE1 0.09 -0.03 0.01 -0.04 7.75 7.78 1hv4H1 CYS 93 H -0.04 0.42 -0.39 -0.55 8.50 7.95 1hv4H1 CYS 93 HA -0.24 0.11 0.74 -0.75 4.58 4.43 1hv4H1 CYS 93 HB2 -0.64 0.09 0.04 -0.04 2.97 2.43 1hv4H1 CYS 93 HB3 -0.39 -0.01 0.12 -0.04 2.97 2.65 1hv4H1 ASP 94 H -0.24 0.43 0.19 -0.55 8.40 8.23 1hv4H1 ASP 94 HA -0.38 0.09 0.54 -0.75 4.63 4.12 1hv4H1 ASP 94 HB2 -0.11 0.05 0.13 -0.04 2.71 2.74 1hv4H1 ASP 94 HB3 -0.09 -0.06 0.11 -0.04 2.70 2.61 1hv4H1 LYS 95 H -0.15 0.19 -0.01 -0.55 8.42 7.91 1hv4H1 LYS 95 HA 0.01 0.14 0.80 -0.75 4.32 4.53 1hv4H1 LYS 95 HB2 -0.03 -0.07 0.11 -0.04 1.87 1.85 1hv4H1 LYS 95 HB3 -0.04 0.13 0.40 -0.04 1.79 2.24 1hv4H1 LYS 95 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1hv4H1 LYS 95 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 1hv4H1 LYS 95 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1hv4H1 LYS 95 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 1hv4H1 LYS 95 HE2 0.10 0.11 -0.16 -0.04 2.99 2.99 1hv4H1 LYS 95 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 1hv4H1 LEU 96 H 0.00 0.53 0.17 -0.55 8.37 8.52 1hv4H1 LEU 96 HA 0.18 0.04 0.38 -0.75 4.35 4.20 1hv4H1 LEU 96 HB2 0.08 -0.00 0.10 -0.04 1.64 1.78 1hv4H1 LEU 96 HB3 0.25 -0.03 0.02 -0.04 1.64 1.83 1hv4H1 LEU 96 HG 0.00 -0.02 0.01 -0.04 1.64 1.60 1hv4H1 LEU 96 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1hv4H1 LEU 96 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 1hv4H1 HIS 97 H -0.02 0.10 -0.54 -0.55 8.41 7.41 1hv4H1 HIS 97 HA 0.17 0.25 0.30 -0.75 4.63 4.59 1hv4H1 HIS 97 HB2 0.13 0.19 -0.04 -0.04 3.26 3.51 1hv4H1 HIS 97 HB3 0.12 -0.15 0.19 -0.04 3.20 3.32 1hv4H1 HIS 97 HD2 0.06 -0.12 0.02 -0.04 6.97 6.89 1hv4H1 HIS 97 HE1 0.01 0.02 0.08 -0.04 7.75 7.82 1hv4H1 VAL 98 H 0.18 0.44 0.06 -0.55 8.24 8.38 1hv4H1 VAL 98 HA -0.02 0.02 0.41 -0.75 4.13 3.78 1hv4H1 VAL 98 HB 0.11 0.03 0.02 -0.04 2.12 2.24 1hv4H1 VAL 98 HG13 -0.38 -0.00 -0.16 -0.04 0.97 0.38 1hv4H1 VAL 98 HG23 -0.36 -0.01 -0.01 -0.04 0.95 0.54 1hv4H1 ASP 99 H -0.03 0.08 0.17 -0.55 8.40 8.08 1hv4H1 ASP 99 HA -0.18 0.25 0.58 -0.75 4.63 4.52 1hv4H1 ASP 99 HB2 -0.03 0.13 0.15 -0.04 2.71 2.92 1hv4H1 ASP 99 HB3 -0.09 -0.14 0.14 -0.04 2.70 2.56 1hv4H1 PRO 100 HA -1.17 0.06 0.35 -0.51 4.44 3.17 1hv4H1 PRO 100 HB2 -0.24 0.00 0.03 -0.04 2.28 2.02 1hv4H1 PRO 100 HB3 -0.15 0.01 0.07 -0.04 2.02 1.91 1hv4H1 PRO 100 HG2 -0.60 0.04 0.05 -0.04 2.03 1.48 1hv4H1 PRO 100 HG3 -0.85 0.09 0.07 -0.04 2.03 1.30 1hv4H1 PRO 100 HD2 -0.39 0.06 0.21 -0.04 3.68 3.51 1hv4H1 PRO 100 HD3 -0.69 0.43 0.26 -0.04 3.65 3.61 1hv4H1 GLU 101 H -0.22 0.13 -0.50 -0.55 8.60 7.46 1hv4H1 GLU 101 HA -0.08 0.04 0.34 -0.75 4.29 3.83 1hv4H1 GLU 101 HB2 -0.11 0.00 0.03 -0.04 2.09 1.97 1hv4H1 GLU 101 HB3 -0.05 0.04 -0.09 -0.04 1.99 1.86 1hv4H1 GLU 101 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 1hv4H1 GLU 101 HG3 -0.07 0.04 0.01 -0.04 2.34 2.28 1hv4H1 ASN 102 H -0.25 0.71 -0.24 -0.55 8.53 8.20 1hv4H1 ASN 102 HA -0.00 0.07 0.61 -0.75 4.76 4.68 1hv4H1 ASN 102 HB2 -0.18 0.09 0.00 -0.04 2.88 2.75 1hv4H1 ASN 102 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 1hv4H1 ASN 102 HD21 0.14 -0.02 0.05 -0.04 7.03 7.16 1hv4H1 ASN 102 HD22 -0.14 0.32 0.15 -0.04 7.74 8.03 1hv4H1 PHE 103 H -0.31 0.40 -0.14 -0.55 8.34 7.74 1hv4H1 PHE 103 HA -0.00 0.04 0.38 -0.75 4.62 4.29 1hv4H1 PHE 103 HB2 -0.03 0.09 0.14 -0.04 3.15 3.32 1hv4H1 PHE 103 HB3 -0.03 -0.05 0.06 -0.04 3.06 3.01 1hv4H1 PHE 103 HD2 -0.07 -0.02 -0.01 -0.04 7.28 7.15 1hv4H1 PHE 103 HE2 -0.04 0.02 -0.15 -0.04 7.38 7.16 1hv4H1 PHE 103 HZ 0.15 0.10 -0.19 -0.04 7.32 7.33 1hv4H1 ARG 104 H 0.10 0.34 -0.18 -0.55 8.46 8.16 1hv4H1 ARG 104 HA 0.10 0.03 0.36 -0.75 4.34 4.07 1hv4H1 ARG 104 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1hv4H1 ARG 104 HB3 0.02 0.20 0.12 -0.04 1.80 2.10 1hv4H1 ARG 104 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 1hv4H1 ARG 104 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 1hv4H1 ARG 104 HD2 0.00 0.06 -0.15 -0.04 3.22 3.10 1hv4H1 ARG 104 HD3 0.05 -0.04 -0.85 -0.04 3.22 2.34 1hv4H1 LEU 105 H 0.02 0.35 -0.25 -0.55 8.37 7.94 1hv4H1 LEU 105 HA 0.02 -0.01 0.32 -0.75 4.35 3.92 1hv4H1 LEU 105 HB2 -0.02 0.15 0.24 -0.04 1.64 1.96 1hv4H1 LEU 105 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 1hv4H1 LEU 105 HG -0.08 0.35 0.17 -0.04 1.64 2.03 1hv4H1 LEU 105 HD13 -0.21 -0.03 -0.02 -0.04 0.93 0.64 1hv4H1 LEU 105 HD23 -0.46 -0.02 0.01 -0.04 0.89 0.38 1hv4H1 LEU 106 H 0.12 0.66 -0.08 -0.55 8.37 8.52 1hv4H1 LEU 106 HA 0.13 -0.01 0.41 -0.75 4.35 4.13 1hv4H1 LEU 106 HB2 0.15 0.02 0.09 -0.04 1.64 1.85 1hv4H1 LEU 106 HB3 0.17 0.09 0.14 -0.04 1.64 2.00 1hv4H1 LEU 106 HG 0.13 -0.02 -0.30 -0.04 1.64 1.41 1hv4H1 LEU 106 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 1hv4H1 LEU 106 HD23 0.18 0.00 -0.05 -0.04 0.89 0.98 1hv4H1 GLY 107 H 0.14 0.64 -0.09 -0.55 8.43 8.57 1hv4H1 GLY 107 HA2 0.14 -0.04 0.38 -0.51 4.01 3.98 1hv4H1 GLY 107 HA3 0.14 0.08 0.29 -0.51 4.01 4.02 1hv4H1 ASP 108 H 0.10 0.56 -0.28 -0.55 8.40 8.24 1hv4H1 ASP 108 HA 0.09 -0.01 0.41 -0.75 4.63 4.37 1hv4H1 ASP 108 HB2 0.11 0.22 0.15 -0.04 2.71 3.16 1hv4H1 ASP 108 HB3 0.10 -0.06 -0.04 -0.04 2.70 2.66 1hv4H1 ILE 109 H 0.10 0.49 -0.04 -0.55 8.25 8.26 1hv4H1 ILE 109 HA 0.02 -0.02 0.39 -0.75 4.18 3.82 1hv4H1 ILE 109 HB 0.06 0.12 0.17 -0.04 1.89 2.20 1hv4H1 ILE 109 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 1hv4H1 ILE 109 HG13 0.15 0.06 0.05 -0.04 1.21 1.42 1hv4H1 ILE 109 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.75 1hv4H1 ILE 109 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.67 1hv4H1 LEU 110 H 0.03 0.72 -0.13 -0.55 8.37 8.43 1hv4H1 LEU 110 HA -0.09 -0.05 0.31 -0.75 4.35 3.77 1hv4H1 LEU 110 HB2 -0.03 0.04 0.06 -0.04 1.64 1.66 1hv4H1 LEU 110 HB3 -0.00 0.24 0.13 -0.04 1.64 1.97 1hv4H1 LEU 110 HG -0.34 -0.01 -0.04 -0.04 1.64 1.22 1hv4H1 LEU 110 HD13 -0.08 -0.00 -0.22 -0.04 0.93 0.58 1hv4H1 LEU 110 HD23 -0.18 -0.03 -0.01 -0.04 0.89 0.63 1hv4H1 ILE 111 H 0.03 0.50 -0.29 -0.55 8.25 7.94 1hv4H1 ILE 111 HA -0.04 -0.04 0.35 -0.75 4.18 3.70 1hv4H1 ILE 111 HB 0.08 0.17 0.14 -0.04 1.89 2.24 1hv4H1 ILE 111 HG12 0.12 0.41 0.12 -0.04 1.49 2.11 1hv4H1 ILE 111 HG13 0.16 -0.07 -0.01 -0.04 1.21 1.24 1hv4H1 ILE 111 HG23 0.26 -0.03 -0.12 -0.04 0.93 1.00 1hv4H1 ILE 111 HD13 0.29 -0.02 -0.15 -0.04 0.88 0.95 1hv4H1 ILE 112 H -0.02 0.49 -0.06 -0.55 8.25 8.11 1hv4H1 ILE 112 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 1hv4H1 ILE 112 HB -0.04 0.15 0.15 -0.04 1.89 2.11 1hv4H1 ILE 112 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1hv4H1 ILE 112 HG13 0.02 0.20 0.07 -0.04 1.21 1.47 1hv4H1 ILE 112 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1hv4H1 ILE 112 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1hv4H1 VAL 113 H -0.14 0.61 -0.17 -0.55 8.24 7.99 1hv4H1 VAL 113 HA -0.26 -0.00 0.35 -0.75 4.13 3.46 1hv4H1 VAL 113 HB -0.19 0.15 0.11 -0.04 2.12 2.16 1hv4H1 VAL 113 HG13 -0.34 -0.01 -0.14 -0.04 0.97 0.44 1hv4H1 VAL 113 HG23 -0.13 0.01 -0.13 -0.04 0.95 0.66 1hv4H1 LEU 114 H -0.34 0.60 -0.08 -0.55 8.37 8.01 1hv4H1 LEU 114 HA -0.22 -0.03 0.42 -0.75 4.35 3.76 1hv4H1 LEU 114 HB2 -0.87 0.15 0.16 -0.04 1.64 1.04 1hv4H1 LEU 114 HB3 -1.08 -0.06 -0.01 -0.04 1.64 0.45 1hv4H1 LEU 114 HG -0.38 0.15 0.05 -0.04 1.64 1.42 1hv4H1 LEU 114 HD13 -0.87 -0.01 -0.06 -0.04 0.93 -0.06 1hv4H1 LEU 114 HD23 -0.35 -0.02 -0.04 -0.04 0.89 0.43 1hv4H1 ALA 115 H -0.55 0.60 -0.16 -0.55 8.40 7.75 1hv4H1 ALA 115 HA -0.39 -0.01 0.34 -0.75 4.34 3.52 1hv4H1 ALA 115 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1hv4H1 ALA 116 H -0.20 0.44 -0.37 -0.55 8.40 7.72 1hv4H1 ALA 116 HA -0.02 0.06 0.68 -0.75 4.34 4.30 1hv4H1 ALA 116 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1hv4H1 HIS 117 H -0.04 0.44 -0.08 -0.55 8.41 8.19 1hv4H1 HIS 117 HA -0.15 0.14 0.81 -0.75 4.63 4.68 1hv4H1 HIS 117 HB2 -0.02 0.07 0.15 -0.04 3.26 3.42 1hv4H1 HIS 117 HB3 -0.38 -0.06 0.04 -0.04 3.20 2.76 1hv4H1 HIS 117 HD2 -0.10 0.08 -0.30 -0.04 6.97 6.61 1hv4H1 HIS 117 HE1 -0.07 -0.07 -0.22 -0.04 7.75 7.35 1hv4H1 PHE 118 H 0.21 0.51 0.01 -0.55 8.34 8.51 1hv4H1 PHE 118 HA -0.01 0.22 0.91 -0.75 4.62 4.99 1hv4H1 PHE 118 HB2 -0.04 0.07 -0.07 -0.04 3.15 3.07 1hv4H1 PHE 118 HB3 0.04 -0.10 0.01 -0.04 3.06 2.97 1hv4H1 PHE 118 HD2 -0.09 0.11 -0.00 -0.04 7.28 7.26 1hv4H1 PHE 118 HE2 -0.08 -0.03 -0.05 -0.04 7.38 7.17 1hv4H1 PHE 118 HZ -0.10 -0.04 -0.18 -0.04 7.32 6.96 1hv4H1 ALA 119 H 0.07 0.18 -0.40 -0.55 8.40 7.70 1hv4H1 ALA 119 HA 0.07 0.25 0.36 -0.75 4.34 4.26 1hv4H1 ALA 119 HB3 0.03 0.02 0.02 -0.04 1.41 1.45 1hv4H1 LYS 120 H 0.06 0.11 0.16 -0.55 8.42 8.20 1hv4H1 LYS 120 HA 0.09 0.12 0.40 -0.75 4.32 4.16 1hv4H1 LYS 120 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 1hv4H1 LYS 120 HB3 0.05 -0.01 0.13 -0.04 1.79 1.92 1hv4H1 LYS 120 HG2 0.05 0.02 0.03 -0.04 1.46 1.51 1hv4H1 LYS 120 HG3 0.04 -0.00 0.10 -0.04 1.46 1.55 1hv4H1 LYS 120 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1hv4H1 LYS 120 HD3 0.03 0.00 0.03 -0.04 1.68 1.69 1hv4H1 LYS 120 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1hv4H1 LYS 120 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1hv4H1 GLU 121 H 0.15 0.74 -0.23 -0.55 8.60 8.71 1hv4H1 GLU 121 HA 0.10 0.04 0.60 -0.75 4.29 4.27 1hv4H1 GLU 121 HB2 0.13 -0.06 0.07 -0.04 2.09 2.19 1hv4H1 GLU 121 HB3 0.23 0.26 0.12 -0.04 1.99 2.56 1hv4H1 GLU 121 HG2 0.24 -0.00 -0.07 -0.04 2.34 2.46 1hv4H1 GLU 121 HG3 0.13 -0.08 0.17 -0.04 2.34 2.53 1hv4H1 PHE 122 H 0.25 0.54 -0.45 -0.55 8.34 8.13 1hv4H1 PHE 122 HA -0.02 0.06 0.66 -0.75 4.62 4.57 1hv4H1 PHE 122 HB2 0.03 -0.02 -0.11 -0.04 3.15 3.01 1hv4H1 PHE 122 HB3 0.02 0.10 0.15 -0.04 3.06 3.29 1hv4H1 PHE 122 HD2 -0.14 0.03 -0.05 -0.04 7.28 7.07 1hv4H1 PHE 122 HE2 -0.34 0.00 -0.08 -0.04 7.38 6.92 1hv4H1 PHE 122 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.14 1hv4H1 THR 123 H -0.04 0.30 -0.19 -0.55 8.28 7.81 1hv4H1 THR 123 HA -0.02 0.21 0.39 -0.75 4.39 4.22 1hv4H1 THR 123 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 1hv4H1 THR 123 HG23 0.02 0.08 0.00 -0.04 1.22 1.28 1hv4H1 PRO 124 HA -0.08 0.11 0.41 -0.51 4.44 4.38 1hv4H1 PRO 124 HB2 -0.02 -0.03 0.10 -0.04 2.28 2.29 1hv4H1 PRO 124 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 1hv4H1 PRO 124 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 1hv4H1 PRO 124 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1hv4H1 PRO 124 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1hv4H1 PRO 124 HD3 -0.01 0.25 0.22 -0.04 3.65 4.06 1hv4H1 ASP 125 H -0.04 0.15 -0.18 -0.55 8.40 7.79 1hv4H1 ASP 125 HA -0.02 0.07 0.39 -0.75 4.63 4.32 1hv4H1 ASP 125 HB2 -0.01 0.00 0.00 -0.04 2.71 2.66 1hv4H1 ASP 125 HB3 -0.00 0.00 -0.02 -0.04 2.70 2.63 1hv4H1 CYS 126 H -0.10 0.07 -0.37 -0.55 8.50 7.55 1hv4H1 CYS 126 HA 0.05 0.01 0.39 -0.75 4.58 4.27 1hv4H1 CYS 126 HB2 -0.07 -0.08 0.13 -0.04 2.97 2.91 1hv4H1 CYS 126 HB3 -0.45 0.17 0.05 -0.04 2.97 2.69 1hv4H1 GLN 127 H -0.44 0.65 -0.12 -0.55 8.47 8.01 1hv4H1 GLN 127 HA -0.32 0.02 0.32 -0.75 4.36 3.63 1hv4H1 GLN 127 HB2 -0.32 0.07 -0.00 -0.04 2.15 1.86 1hv4H1 GLN 127 HB3 -0.13 0.07 0.13 -0.04 2.02 2.05 1hv4H1 GLN 127 HG2 0.05 -0.02 -0.34 -0.04 2.40 2.05 1hv4H1 GLN 127 HG3 0.16 -0.03 -0.03 -0.04 2.39 2.45 1hv4H1 GLN 127 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 1hv4H1 GLN 127 HE22 0.10 -0.03 -0.07 -0.04 7.69 7.66 1hv4H1 ALA 128 H -0.04 0.61 -0.14 -0.55 8.40 8.29 1hv4H1 ALA 128 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 1hv4H1 ALA 128 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1hv4H1 ALA 129 H 0.05 0.50 -0.23 -0.55 8.40 8.16 1hv4H1 ALA 129 HA 0.07 -0.04 0.43 -0.75 4.34 4.04 1hv4H1 ALA 129 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 1hv4H1 TRP 130 H 0.34 0.56 -0.09 -0.55 7.97 8.22 1hv4H1 TRP 130 HA 0.10 0.01 0.55 -0.75 4.62 4.52 1hv4H1 TRP 130 HB2 0.18 0.12 0.12 -0.04 3.23 3.61 1hv4H1 TRP 130 HB3 0.12 -0.04 0.00 -0.04 3.23 3.27 1hv4H1 TRP 130 HD1 0.03 0.32 -0.01 -0.04 7.22 7.52 1hv4H1 TRP 130 HE1 0.05 0.08 -0.07 -0.04 10.20 10.22 1hv4H1 TRP 130 HE3 0.02 -0.04 -0.01 -0.04 7.59 7.52 1hv4H1 TRP 130 HZ2 0.10 0.18 0.08 -0.04 7.44 7.77 1hv4H1 TRP 130 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.01 1hv4H1 TRP 130 HH2 0.22 0.02 -0.05 -0.04 7.19 7.34 1hv4H1 GLN 131 H 0.22 0.66 -0.09 -0.55 8.47 8.72 1hv4H1 GLN 131 HA 0.17 0.00 0.35 -0.75 4.36 4.13 1hv4H1 GLN 131 HB2 0.09 0.17 0.22 -0.04 2.15 2.59 1hv4H1 GLN 131 HB3 0.08 -0.05 -0.04 -0.04 2.02 1.96 1hv4H1 GLN 131 HG2 0.15 0.09 -0.01 -0.04 2.40 2.59 1hv4H1 GLN 131 HG3 0.08 -0.06 -0.07 -0.04 2.39 2.30 1hv4H1 GLN 131 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.98 1hv4H1 GLN 131 HE22 0.10 -0.00 -0.04 -0.04 7.69 7.70 1hv4H1 LYS 132 H 0.09 0.60 -0.17 -0.55 8.42 8.39 1hv4H1 LYS 132 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 1hv4H1 LYS 132 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 1hv4H1 LYS 132 HB3 0.13 0.17 0.18 -0.04 1.79 2.23 1hv4H1 LYS 132 HG2 -0.45 -0.00 -0.17 -0.04 1.46 0.79 1hv4H1 LYS 132 HG3 -0.28 -0.04 0.03 -0.04 1.46 1.13 1hv4H1 LYS 132 HD2 -0.26 -0.03 0.03 -0.04 1.69 1.40 1hv4H1 LYS 132 HD3 -0.41 -0.02 0.03 -0.04 1.68 1.24 1hv4H1 LYS 132 HE2 -1.75 0.00 -0.05 -0.04 2.99 1.15 1hv4H1 LYS 132 HE3 -0.59 -0.04 0.03 -0.04 2.99 2.35 1hv4H1 LEU 133 H 0.17 0.53 -0.09 -0.55 8.37 8.44 1hv4H1 LEU 133 HA 0.37 -0.01 0.36 -0.75 4.35 4.31 1hv4H1 LEU 133 HB2 -0.26 0.05 0.14 -0.04 1.64 1.53 1hv4H1 LEU 133 HB3 -0.06 0.06 0.23 -0.04 1.64 1.83 1hv4H1 LEU 133 HG 0.03 -0.02 -0.19 -0.04 1.64 1.42 1hv4H1 LEU 133 HD13 -0.39 -0.02 -0.07 -0.04 0.93 0.42 1hv4H1 LEU 133 HD23 -0.63 -0.00 -0.03 -0.04 0.89 0.19 1hv4H1 VAL 134 H 0.20 0.78 -0.01 -0.55 8.24 8.66 1hv4H1 VAL 134 HA 0.29 -0.05 0.36 -0.75 4.13 3.98 1hv4H1 VAL 134 HB 0.21 0.25 0.17 -0.04 2.12 2.71 1hv4H1 VAL 134 HG13 0.15 -0.02 -0.18 -0.04 0.97 0.87 1hv4H1 VAL 134 HG23 0.28 0.00 0.06 -0.04 0.95 1.25 1hv4H1 ARG 135 H 0.10 0.60 -0.27 -0.55 8.46 8.33 1hv4H1 ARG 135 HA 0.07 -0.01 0.55 -0.75 4.34 4.19 1hv4H1 ARG 135 HB2 0.02 0.15 0.17 -0.04 1.90 2.20 1hv4H1 ARG 135 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.68 1hv4H1 ARG 135 HG2 0.05 -0.07 -0.00 -0.04 1.67 1.60 1hv4H1 ARG 135 HG3 0.07 0.04 -0.01 -0.04 1.67 1.74 1hv4H1 ARG 135 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1hv4H1 ARG 135 HD3 0.03 0.04 -0.16 -0.04 3.22 3.08 1hv4H1 VAL 136 H 0.05 0.80 0.13 -0.55 8.24 8.67 1hv4H1 VAL 136 HA -0.00 -0.02 0.37 -0.75 4.13 3.73 1hv4H1 VAL 136 HB 0.04 0.07 0.12 -0.04 2.12 2.30 1hv4H1 VAL 136 HG13 0.21 0.07 -0.11 -0.04 0.97 1.10 1hv4H1 VAL 136 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 1hv4H1 VAL 137 H -0.04 0.46 -0.53 -0.55 8.24 7.57 1hv4H1 VAL 137 HA -0.40 0.05 0.46 -0.75 4.13 3.49 1hv4H1 VAL 137 HB -0.24 0.11 0.09 -0.04 2.12 2.03 1hv4H1 VAL 137 HG13 -1.01 -0.02 -0.11 -0.04 0.97 -0.22 1hv4H1 VAL 137 HG23 -0.30 0.15 -0.10 -0.04 0.95 0.66 1hv4H1 ALA 138 H -0.06 0.56 0.04 -0.55 8.40 8.39 1hv4H1 ALA 138 HA -0.29 -0.00 0.38 -0.75 4.34 3.67 1hv4H1 ALA 138 HB3 0.11 0.03 0.08 -0.04 1.41 1.58 1hv4H1 HIS 139 H 0.08 0.62 -0.33 -0.55 8.41 8.23 1hv4H1 HIS 139 HA 0.03 -0.05 0.42 -0.75 4.63 4.28 1hv4H1 HIS 139 HB2 -0.01 0.05 0.04 -0.04 3.26 3.31 1hv4H1 HIS 139 HB3 -0.03 0.13 -0.01 -0.04 3.20 3.25 1hv4H1 HIS 139 HD2 0.00 0.03 -0.13 -0.04 6.97 6.83 1hv4H1 HIS 139 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1hv4H1 ALA 140 H -0.06 0.39 -0.50 -0.55 8.40 7.68 1hv4H1 ALA 140 HA -0.01 0.01 0.47 -0.75 4.34 4.05 1hv4H1 ALA 140 HB3 -0.13 0.04 0.01 -0.04 1.41 1.29 1hv4H1 LEU 141 H -0.21 0.31 -0.16 -0.55 8.37 7.76 1hv4H1 LEU 141 HA -0.07 0.04 0.45 -0.75 4.35 4.01 1hv4H1 LEU 141 HB2 -0.71 0.01 0.14 -0.04 1.64 1.04 1hv4H1 LEU 141 HB3 -0.78 -0.01 -0.08 -0.04 1.64 0.73 1hv4H1 LEU 141 HG -0.46 0.04 -0.11 -0.04 1.64 1.07 1hv4H1 LEU 141 HD13 -0.95 -0.02 -0.06 -0.04 0.93 -0.14 1hv4H1 LEU 141 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.64 1hv4H1 ALA 142 H 0.04 0.74 0.00 -0.55 8.40 8.64 1hv4H1 ALA 142 HA 0.45 0.04 0.36 -0.75 4.34 4.44 1hv4H1 ALA 142 HB3 0.02 -0.03 0.15 -0.04 1.41 1.51 1hv4H1 ARG 143 H -0.09 0.19 0.02 -0.55 8.46 8.02 1hv4H1 ARG 143 HA -0.00 -0.07 0.38 -0.75 4.34 3.89 1hv4H1 ARG 143 HB2 -0.07 -0.07 0.08 -0.04 1.90 1.80 1hv4H1 ARG 143 HB3 -0.07 0.30 -0.04 -0.04 1.80 1.95 1hv4H1 ARG 143 HG2 0.02 0.07 -0.03 -0.04 1.67 1.68 1hv4H1 ARG 143 HG3 0.03 0.04 -0.13 -0.04 1.67 1.57 1hv4H1 ARG 143 HD2 0.04 -0.10 -0.32 -0.04 3.22 2.79 1hv4H1 ARG 143 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.11 1hv4H1 LYS 144 H 0.10 0.52 0.22 -0.55 8.42 8.70 1hv4H1 LYS 144 HA -0.01 -0.04 0.39 -0.75 4.32 3.90 1hv4H1 LYS 144 HB2 -0.02 0.22 0.17 -0.04 1.87 2.20 1hv4H1 LYS 144 HB3 -0.31 -0.03 -0.02 -0.04 1.79 1.40 1hv4H1 LYS 144 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.42 1hv4H1 LYS 144 HG3 -0.08 -0.08 -0.25 -0.04 1.46 1.01 1hv4H1 LYS 144 HD2 -0.07 -0.06 0.07 -0.04 1.69 1.59 1hv4H1 LYS 144 HD3 -0.14 0.03 0.13 -0.04 1.68 1.66 1hv4H1 LYS 144 HE2 -0.02 0.03 0.12 -0.04 2.99 3.08 1hv4H1 LYS 144 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 1hv4H1 TYR 145 H 0.37 0.02 -1.05 -0.55 8.29 7.08 1hv4H1 TYR 145 HA -0.03 0.18 0.68 -0.75 4.56 4.64 1hv4H1 TYR 145 HB2 -0.13 -0.09 -0.16 -0.04 3.06 2.64 1hv4H1 TYR 145 HB3 -0.12 -0.00 0.05 -0.04 2.98 2.87 1hv4H1 TYR 145 HD2 -0.00 0.01 -0.20 -0.04 7.15 6.91 1hv4H1 TYR 145 HE2 0.11 0.14 0.04 -0.04 6.85 7.10 1hv4H1 HIS 146 H 0.16 0.88 -0.06 -0.55 8.41 8.85 1hv4H1 HIS 146 HA 0.05 0.13 0.44 -0.75 4.63 4.49 1hv4H1 HIS 146 HB2 0.04 -0.08 -0.11 -0.04 3.26 3.08 1hv4H1 HIS 146 HB3 0.03 -0.03 0.05 -0.04 3.20 3.20 1hv4H1 HIS 146 HD2 0.04 0.04 0.13 -0.04 6.97 7.13 1hv4H1 HIS 146 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66