============================================================================= 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. PHE 6 1.000 -7.113 -0.776 -5.852 -99.200 -91.000 HIS 10 0.900 -13.148 3.663 2.337 -99.200 -91.000 PHE 16 1.000 -13.815 2.953 -3.059 -99.200 -91.000 PHE 18 1.000 -6.692 10.625 -6.145 -99.200 -91.000 HIS 21 0.900 -1.746 4.382 -12.208 -99.200 -91.000 TYR 29 0.840 -15.883 -2.379 -11.284 -99.200 -91.000 PHE 42 1.000 -18.649 -1.080 -7.493 -99.200 -91.000 HIS 44 0.900 -19.277 -13.607 -1.686 -99.200 -91.000 PHE 55 1.000 -14.724 -0.321 5.196 -99.200 -91.000 PHE 70 1.000 -13.499 -7.110 1.061 -99.200 -91.000 PHE 72 1.000 -13.746 -4.299 -4.386 -99.200 -91.000 TRP 79 1.040 -18.523 -12.705 -6.508 -99.200 -91.000 TRP6 79 1.020 -19.453 -10.598 -6.001 -99.200 -91.000 TRP 81 1.040 -10.490 -15.717 -1.690 -99.200 -91.000 TRP6 81 1.020 -11.628 -15.722 0.374 -99.200 -91.000 PHE 87 1.000 -3.014 4.905 8.431 -99.200 -91.000 PHE 89 1.000 -3.682 10.616 6.403 -99.200 -91.000 TYR 93 0.840 -6.308 20.179 12.750 -99.200 -91.000 TYR 99 0.840 -8.606 10.903 3.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hv1A8 CYS 7 H 0.01 0.01 -0.00 -0.55 8.50 7.97 2hv1A8 CYS 7 HA -0.00 -0.07 0.18 -0.75 4.58 3.94 2hv1A8 CYS 7 HB2 0.01 -0.02 0.10 -0.04 2.97 3.01 2hv1A8 CYS 7 HB3 0.00 0.01 -0.06 -0.04 2.97 2.88 2hv1A8 GLN 8 H -0.01 0.10 0.06 -0.55 8.47 8.08 2hv1A8 GLN 8 HA -0.03 0.17 0.71 -0.75 4.36 4.46 2hv1A8 GLN 8 HB2 -0.05 -0.00 0.15 -0.04 2.15 2.21 2hv1A8 GLN 8 HB3 -0.11 0.02 0.07 -0.04 2.02 1.96 2hv1A8 GLN 8 HG2 -0.00 -0.08 0.03 -0.04 2.40 2.31 2hv1A8 GLN 8 HG3 -0.03 -0.00 0.00 -0.04 2.39 2.31 2hv1A8 GLN 8 HE21 0.07 -0.04 -0.07 -0.04 6.97 6.89 2hv1A8 GLN 8 HE22 0.13 0.03 -0.07 -0.04 7.69 7.74 2hv1A8 PRO 9 HA 0.00 0.08 0.42 -0.51 4.44 4.44 2hv1A8 PRO 9 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 2hv1A8 PRO 9 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2hv1A8 PRO 9 HG2 0.01 0.07 0.13 -0.04 2.03 2.19 2hv1A8 PRO 9 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2hv1A8 PRO 9 HD2 -0.03 -0.02 0.30 -0.04 3.68 3.89 2hv1A8 PRO 9 HD3 -0.00 0.38 0.33 -0.04 3.65 4.31 2hv1A8 THR 10 H 0.02 0.16 0.09 -0.55 8.28 8.00 2hv1A8 THR 10 HA 0.06 0.13 0.43 -0.75 4.39 4.26 2hv1A8 THR 10 HB 0.04 -0.10 0.31 -0.04 4.32 4.54 2hv1A8 THR 10 HG23 0.03 0.02 0.11 -0.04 1.22 1.33 2hv1A8 GLU 11 H 0.09 0.68 -0.48 -0.55 8.60 8.35 2hv1A8 GLU 11 HA 0.00 0.46 0.76 -0.75 4.29 4.76 2hv1A8 GLU 11 HB2 0.01 0.04 -0.29 -0.04 2.09 1.81 2hv1A8 GLU 11 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.87 2hv1A8 GLU 11 HG2 -0.00 -0.06 -0.23 -0.04 2.34 2.01 2hv1A8 GLU 11 HG3 -0.04 0.06 -0.23 -0.04 2.34 2.08 2hv1A8 PHE 12 H -0.25 0.49 0.18 -0.55 8.34 8.22 2hv1A8 PHE 12 HA -0.03 0.18 0.81 -0.75 4.62 4.83 2hv1A8 PHE 12 HB2 -0.06 -0.12 0.06 -0.04 3.15 2.99 2hv1A8 PHE 12 HB3 -0.08 0.05 -0.30 -0.04 3.06 2.68 2hv1A8 PHE 12 HD2 -0.06 0.02 -0.27 -0.04 7.28 6.93 2hv1A8 PHE 12 HE2 -0.13 0.03 -0.12 -0.04 7.38 7.12 2hv1A8 PHE 12 HZ -0.24 0.05 -0.08 -0.04 7.32 7.01 2hv1A8 ILE 13 H 0.18 0.09 0.18 -0.55 8.25 8.15 2hv1A8 ILE 13 HA 0.02 0.20 0.75 -0.75 4.18 4.39 2hv1A8 ILE 13 HB 0.13 -0.06 0.15 -0.04 1.89 2.07 2hv1A8 ILE 13 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.40 2hv1A8 ILE 13 HG13 0.09 0.04 -0.04 -0.04 1.21 1.26 2hv1A8 ILE 13 HG23 0.11 0.01 -0.22 -0.04 0.93 0.79 2hv1A8 ILE 13 HD13 0.06 0.03 -0.15 -0.04 0.88 0.78 2hv1A8 SER 14 H 0.07 0.71 0.29 -0.55 8.46 8.98 2hv1A8 SER 14 HA 0.27 0.13 1.14 -0.75 4.49 5.27 2hv1A8 SER 14 HB2 0.36 -0.01 0.25 -0.04 3.95 4.51 2hv1A8 SER 14 HB3 0.75 0.01 0.04 -0.04 3.93 4.68 2hv1A8 ARG 15 H 0.19 0.66 0.30 -0.55 8.46 9.05 2hv1A8 ARG 15 HA -0.11 0.16 0.83 -0.75 4.34 4.47 2hv1A8 ARG 15 HB2 0.03 0.11 0.24 -0.04 1.90 2.25 2hv1A8 ARG 15 HB3 -0.46 -0.03 0.00 -0.04 1.80 1.27 2hv1A8 ARG 15 HG2 -0.45 0.02 -0.08 -0.04 1.67 1.13 2hv1A8 ARG 15 HG3 -0.04 -0.06 -0.13 -0.04 1.67 1.41 2hv1A8 ARG 15 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2hv1A8 ARG 15 HD3 -0.21 -0.01 -0.05 -0.04 3.22 2.90 2hv1A8 HIS 16 H -0.37 0.67 0.35 -0.55 8.41 8.52 2hv1A8 HIS 16 HA -0.12 0.02 0.99 -0.75 4.63 4.76 2hv1A8 HIS 16 HB2 -0.48 -0.03 -0.63 -0.04 3.26 2.08 2hv1A8 HIS 16 HB3 -0.71 -0.06 -0.36 -0.04 3.20 2.03 2hv1A8 HIS 16 HD2 -0.11 -0.01 -0.08 -0.04 6.97 6.72 2hv1A8 HIS 16 HE1 -0.99 -0.01 -0.12 -0.04 7.75 6.59 2hv1A8 ASN 17 H 0.01 0.68 0.25 -0.55 8.53 8.92 2hv1A8 ASN 17 HA 0.02 0.16 0.68 -0.75 4.76 4.87 2hv1A8 ASN 17 HB2 0.02 0.10 0.23 -0.04 2.88 3.19 2hv1A8 ASN 17 HB3 0.02 0.12 0.19 -0.04 2.79 3.08 2hv1A8 ASN 17 HD21 0.00 0.14 0.07 -0.04 7.03 7.21 2hv1A8 ASN 17 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2hv1A8 ILE 18 H -0.02 0.25 0.17 -0.55 8.25 8.10 2hv1A8 ILE 18 HA -0.10 0.12 0.31 -0.75 4.18 3.77 2hv1A8 ILE 18 HB -0.03 0.06 0.01 -0.04 1.89 1.89 2hv1A8 ILE 18 HG12 -0.02 -0.05 0.14 -0.04 1.49 1.52 2hv1A8 ILE 18 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 2hv1A8 ILE 18 HG23 -0.04 0.02 -0.00 -0.04 0.93 0.87 2hv1A8 ILE 18 HD13 -0.01 0.03 0.00 -0.04 0.88 0.86 2hv1A8 GLU 19 H -0.04 0.00 -0.32 -0.55 8.60 7.70 2hv1A8 GLU 19 HA -0.05 0.19 0.51 -0.75 4.29 4.19 2hv1A8 GLU 19 HB2 -0.03 -0.09 0.01 -0.04 2.09 1.94 2hv1A8 GLU 19 HB3 -0.02 0.05 0.05 -0.04 1.99 2.02 2hv1A8 GLU 19 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.34 2hv1A8 GLU 19 HG3 -0.02 -0.08 -0.01 -0.04 2.34 2.19 2hv1A8 GLY 20 H -0.11 0.28 -0.39 -0.55 8.43 7.67 2hv1A8 GLY 20 HA2 -0.68 0.12 0.21 -0.51 4.01 3.15 2hv1A8 GLY 20 HA3 -0.25 0.08 0.87 -0.51 4.01 4.20 2hv1A8 ILE 21 H -0.08 -0.06 -0.11 -0.55 8.25 7.45 2hv1A8 ILE 21 HA 0.02 0.51 0.43 -0.75 4.18 4.38 2hv1A8 ILE 21 HB 0.01 -0.14 0.10 -0.04 1.89 1.82 2hv1A8 ILE 21 HG12 -0.01 -0.12 -0.17 -0.04 1.49 1.14 2hv1A8 ILE 21 HG13 0.01 0.03 -0.07 -0.04 1.21 1.14 2hv1A8 ILE 21 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 2hv1A8 ILE 21 HD13 0.04 0.05 -0.39 -0.04 0.88 0.54 2hv1A8 PHE 22 H 0.25 0.58 0.35 -0.55 8.34 8.97 2hv1A8 PHE 22 HA 0.13 0.04 0.58 -0.75 4.62 4.61 2hv1A8 PHE 22 HB2 0.06 0.24 -0.13 -0.04 3.15 3.27 2hv1A8 PHE 22 HB3 0.06 -0.08 -0.22 -0.04 3.06 2.78 2hv1A8 PHE 22 HD2 0.12 0.15 -0.09 -0.04 7.28 7.41 2hv1A8 PHE 22 HE2 0.20 -0.05 -0.14 -0.04 7.38 7.34 2hv1A8 PHE 22 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.41 2hv1A8 THR 23 H 0.11 0.64 0.54 -0.55 8.28 9.02 2hv1A8 THR 23 HA 0.09 0.13 0.79 -0.75 4.39 4.64 2hv1A8 THR 23 HB -0.08 0.01 -0.05 -0.04 4.32 4.16 2hv1A8 THR 23 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 2hv1A8 PHE 24 H 0.18 0.48 0.22 -0.55 8.34 8.67 2hv1A8 PHE 24 HA 0.02 0.09 0.57 -0.75 4.62 4.56 2hv1A8 PHE 24 HB2 -0.07 0.09 -0.26 -0.04 3.15 2.87 2hv1A8 PHE 24 HB3 -0.07 -0.08 0.04 -0.04 3.06 2.91 2hv1A8 PHE 24 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.24 2hv1A8 PHE 24 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2hv1A8 PHE 24 HZ 0.01 -0.01 0.00 -0.04 7.32 7.27 2hv1A8 VAL 25 H -0.46 0.22 0.11 -0.55 8.24 7.56 2hv1A8 VAL 25 HA 0.04 0.18 1.11 -0.75 4.13 4.72 2hv1A8 VAL 25 HB -0.22 -0.09 0.09 -0.04 2.12 1.86 2hv1A8 VAL 25 HG13 -0.13 0.05 -0.04 -0.04 0.97 0.81 2hv1A8 VAL 25 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.62 2hv1A8 ASP 26 H 0.12 0.46 0.28 -0.55 8.40 8.71 2hv1A8 ASP 26 HA -0.02 0.10 0.57 -0.75 4.63 4.53 2hv1A8 ASP 26 HB2 0.16 0.18 0.31 -0.04 2.71 3.32 2hv1A8 ASP 26 HB3 0.21 -0.07 0.17 -0.04 2.70 2.97 2hv1A8 HIS 27 H 0.13 0.22 0.25 -0.55 8.41 8.46 2hv1A8 HIS 27 HA -0.17 0.11 0.42 -0.75 4.63 4.24 2hv1A8 HIS 27 HB2 -0.09 0.03 0.17 -0.04 3.26 3.34 2hv1A8 HIS 27 HB3 -0.08 0.05 0.20 -0.04 3.20 3.32 2hv1A8 HIS 27 HD2 -0.00 -0.03 0.11 -0.04 6.97 7.00 2hv1A8 HIS 27 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.69 2hv1A8 ARG 28 H -0.33 0.03 -0.49 -0.55 8.46 7.12 2hv1A8 ARG 28 HA -0.36 0.10 0.41 -0.75 4.34 3.75 2hv1A8 ARG 28 HB2 -0.07 -0.10 0.03 -0.04 1.90 1.72 2hv1A8 ARG 28 HB3 -0.07 0.20 -0.01 -0.04 1.80 1.88 2hv1A8 ARG 28 HG2 -0.22 0.01 0.07 -0.04 1.67 1.50 2hv1A8 ARG 28 HG3 -0.50 -0.11 0.04 -0.04 1.67 1.05 2hv1A8 ARG 28 HD2 -0.01 0.29 0.14 -0.04 3.22 3.60 2hv1A8 ARG 28 HD3 -0.05 -0.00 0.09 -0.04 3.22 3.22 2hv1A8 CYS 29 H -0.54 0.44 -0.50 -0.55 8.50 7.35 2hv1A8 CYS 29 HA -1.48 0.02 0.31 -0.75 4.58 2.68 2hv1A8 CYS 29 HB2 -0.76 -0.02 -0.04 -0.04 2.97 2.11 2hv1A8 CYS 29 HB3 -1.45 -0.00 0.02 -0.04 2.97 1.50 2hv1A8 VAL 30 H -0.27 0.33 -0.35 -0.55 8.24 7.40 2hv1A8 VAL 30 HA -0.15 0.06 0.10 -0.75 4.13 3.40 2hv1A8 VAL 30 HB -0.10 0.05 0.04 -0.04 2.12 2.08 2hv1A8 VAL 30 HG13 -0.08 0.02 -0.08 -0.04 0.97 0.80 2hv1A8 VAL 30 HG23 -0.10 0.00 0.02 -0.04 0.95 0.83 2hv1A8 ALA 31 H -0.16 0.24 -0.38 -0.55 8.40 7.56 2hv1A8 ALA 31 HA -0.06 0.13 0.56 -0.75 4.34 4.22 2hv1A8 ALA 31 HB3 -0.06 0.02 0.02 -0.04 1.41 1.36 2hv1A8 THR 32 H -0.14 0.11 -0.48 -0.55 8.28 7.22 2hv1A8 THR 32 HA 0.03 0.18 0.76 -0.75 4.39 4.60 2hv1A8 THR 32 HB 0.04 -0.08 0.08 -0.04 4.32 4.32 2hv1A8 THR 32 HG23 0.21 -0.00 -0.20 -0.04 1.22 1.19 2hv1A8 VAL 33 H -0.08 0.57 0.20 -0.55 8.24 8.39 2hv1A8 VAL 33 HA 0.06 0.23 0.91 -0.75 4.13 4.57 2hv1A8 VAL 33 HB 0.26 -0.06 0.11 -0.04 2.12 2.39 2hv1A8 VAL 33 HG13 0.29 0.01 -0.22 -0.04 0.97 1.01 2hv1A8 VAL 33 HG23 0.07 -0.04 0.00 -0.04 0.95 0.94 2hv1A8 GLY 34 H -0.09 0.30 0.07 -0.55 8.43 8.16 2hv1A8 GLY 34 HA2 -0.11 0.37 0.44 -0.51 4.01 4.19 2hv1A8 GLY 34 HA3 -0.14 0.04 0.66 -0.51 4.01 4.06 2hv1A8 TYR 35 H 0.00 0.00 -0.54 -0.55 8.29 7.20 2hv1A8 TYR 35 HA -0.14 0.09 0.48 -0.75 4.56 4.23 2hv1A8 TYR 35 HB2 -0.16 -0.04 -0.05 -0.04 3.06 2.76 2hv1A8 TYR 35 HB3 -0.27 0.06 -0.21 -0.04 2.98 2.52 2hv1A8 TYR 35 HD2 -0.15 -0.05 -0.07 -0.04 7.15 6.84 2hv1A8 TYR 35 HE2 -0.06 0.10 -0.25 -0.04 6.85 6.60 2hv1A8 GLN 36 H 0.01 0.15 0.14 -0.55 8.47 8.21 2hv1A8 GLN 36 HA -0.10 0.18 0.57 -0.75 4.36 4.25 2hv1A8 GLN 36 HB2 -0.04 -0.09 0.06 -0.04 2.15 2.05 2hv1A8 GLN 36 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 2hv1A8 GLN 36 HG2 -0.06 0.03 0.11 -0.04 2.40 2.44 2hv1A8 GLN 36 HG3 -0.05 0.03 0.04 -0.04 2.39 2.37 2hv1A8 GLN 36 HE21 -0.06 0.02 0.00 -0.04 6.97 6.90 2hv1A8 GLN 36 HE22 -0.05 -0.03 0.03 -0.04 7.69 7.60 2hv1A8 PRO 37 HA -0.21 0.08 0.29 -0.51 4.44 4.09 2hv1A8 PRO 37 HB2 -0.15 0.03 0.04 -0.04 2.28 2.16 2hv1A8 PRO 37 HB3 -0.23 0.12 0.07 -0.04 2.02 1.93 2hv1A8 PRO 37 HG2 -0.12 0.05 0.06 -0.04 2.03 1.99 2hv1A8 PRO 37 HG3 -0.17 0.09 -0.12 -0.04 2.03 1.78 2hv1A8 PRO 37 HD2 -0.09 0.10 0.21 -0.04 3.68 3.86 2hv1A8 PRO 37 HD3 -0.13 0.19 0.23 -0.04 3.65 3.90 2hv1A8 GLN 38 H -0.08 0.14 -0.23 -0.55 8.47 7.76 2hv1A8 GLN 38 HA -0.03 0.11 0.41 -0.75 4.36 4.10 2hv1A8 GLN 38 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.08 2hv1A8 GLN 38 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2hv1A8 GLN 38 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 2hv1A8 GLN 38 HG3 -0.04 0.00 0.01 -0.04 2.39 2.32 2hv1A8 GLN 38 HE21 -0.05 0.04 0.02 -0.04 6.97 6.93 2hv1A8 GLN 38 HE22 -0.06 0.02 0.05 -0.04 7.69 7.66 2hv1A8 GLU 39 H -0.06 0.25 -0.56 -0.55 8.60 7.68 2hv1A8 GLU 39 HA 0.02 0.16 0.50 -0.75 4.29 4.21 2hv1A8 GLU 39 HB2 0.03 0.12 0.03 -0.04 2.09 2.23 2hv1A8 GLU 39 HB3 0.09 0.03 0.06 -0.04 1.99 2.13 2hv1A8 GLU 39 HG2 0.05 0.07 -0.03 -0.04 2.34 2.39 2hv1A8 GLU 39 HG3 0.01 -0.14 0.01 -0.04 2.34 2.18 2hv1A8 LEU 40 H -0.15 0.19 -0.43 -0.55 8.37 7.44 2hv1A8 LEU 40 HA -0.19 0.16 0.69 -0.75 4.35 4.25 2hv1A8 LEU 40 HB2 -0.39 0.06 0.03 -0.04 1.64 1.31 2hv1A8 LEU 40 HB3 -0.93 -0.07 -0.08 -0.04 1.64 0.52 2hv1A8 LEU 40 HG -0.75 -0.06 -0.11 -0.04 1.64 0.68 2hv1A8 LEU 40 HD13 -0.64 0.03 -0.10 -0.04 0.93 0.17 2hv1A8 LEU 40 HD23 -0.43 -0.02 -0.34 -0.04 0.89 0.07 2hv1A8 LEU 41 H -0.03 0.18 -0.09 -0.55 8.37 7.88 2hv1A8 LEU 41 HA 0.14 0.15 0.45 -0.75 4.35 4.33 2hv1A8 LEU 41 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 2hv1A8 LEU 41 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 2hv1A8 LEU 41 HG -0.04 0.32 0.00 -0.04 1.64 1.89 2hv1A8 LEU 41 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2hv1A8 LEU 41 HD23 0.06 -0.03 -0.28 -0.04 0.89 0.60 2hv1A8 GLY 42 H 0.14 0.40 0.29 -0.55 8.43 8.71 2hv1A8 GLY 42 HA2 0.08 -0.05 0.33 -0.51 4.01 3.86 2hv1A8 GLY 42 HA3 0.08 0.12 0.51 -0.51 4.01 4.20 2hv1A8 LYS 43 H 0.22 0.42 -0.29 -0.55 8.42 8.21 2hv1A8 LYS 43 HA 0.14 0.15 0.85 -0.75 4.32 4.70 2hv1A8 LYS 43 HB2 0.32 0.12 -0.03 -0.04 1.87 2.24 2hv1A8 LYS 43 HB3 0.44 -0.07 0.02 -0.04 1.79 2.14 2hv1A8 LYS 43 HG2 0.15 0.02 -0.45 -0.04 1.46 1.13 2hv1A8 LYS 43 HG3 0.25 0.30 -0.10 -0.04 1.46 1.87 2hv1A8 LYS 43 HD2 0.15 -0.00 -0.04 -0.04 1.69 1.75 2hv1A8 LYS 43 HD3 0.12 -0.07 0.01 -0.04 1.68 1.70 2hv1A8 LYS 43 HE2 0.08 0.02 0.10 -0.04 2.99 3.15 2hv1A8 LYS 43 HE3 0.07 0.03 -0.08 -0.04 2.99 2.97 2hv1A8 ASN 44 H 0.11 0.17 0.12 -0.55 8.53 8.39 2hv1A8 ASN 44 HA 0.03 0.28 0.52 -0.75 4.76 4.83 2hv1A8 ASN 44 HB2 0.02 -0.02 0.11 -0.04 2.88 2.94 2hv1A8 ASN 44 HB3 0.02 -0.03 0.03 -0.04 2.79 2.76 2hv1A8 ASN 44 HD21 -0.03 0.30 -0.11 -0.04 7.03 7.15 2hv1A8 ASN 44 HD22 -0.01 -0.04 -0.16 -0.04 7.74 7.49 2hv1A8 ILE 45 H -0.06 0.45 0.24 -0.55 8.25 8.33 2hv1A8 ILE 45 HA 0.75 0.10 0.35 -0.75 4.18 4.63 2hv1A8 ILE 45 HB -0.01 0.07 0.09 -0.04 1.89 2.00 2hv1A8 ILE 45 HG12 0.49 -0.01 -0.23 -0.04 1.49 1.70 2hv1A8 ILE 45 HG13 0.94 0.01 0.01 -0.04 1.21 2.12 2hv1A8 ILE 45 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2hv1A8 ILE 45 HD13 0.46 0.00 -0.08 -0.04 0.88 1.22 2hv1A8 VAL 46 H 0.10 0.08 -0.37 -0.55 8.24 7.50 2hv1A8 VAL 46 HA 0.06 0.08 0.31 -0.75 4.13 3.82 2hv1A8 VAL 46 HB 0.06 0.02 0.04 -0.04 2.12 2.19 2hv1A8 VAL 46 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 2hv1A8 VAL 46 HG23 -0.03 0.01 0.01 -0.04 0.95 0.91 2hv1A8 GLU 47 H 0.02 0.34 -0.44 -0.55 8.60 7.97 2hv1A8 GLU 47 HA -0.16 0.07 0.44 -0.75 4.29 3.88 2hv1A8 GLU 47 HB2 -0.57 0.16 0.12 -0.04 2.09 1.76 2hv1A8 GLU 47 HB3 -0.56 0.01 0.05 -0.04 1.99 1.45 2hv1A8 GLU 47 HG2 -0.12 0.01 0.03 -0.04 2.34 2.22 2hv1A8 GLU 47 HG3 -0.06 -0.11 0.10 -0.04 2.34 2.23 2hv1A8 PHE 48 H 0.03 0.22 -0.30 -0.55 8.34 7.73 2hv1A8 PHE 48 HA -0.12 0.20 0.74 -0.75 4.62 4.68 2hv1A8 PHE 48 HB2 -0.48 -0.00 0.12 -0.04 3.15 2.75 2hv1A8 PHE 48 HB3 -0.61 0.08 0.21 -0.04 3.06 2.69 2hv1A8 PHE 48 HD2 -0.14 0.03 -0.06 -0.04 7.28 7.08 2hv1A8 PHE 48 HE2 -0.10 -0.02 -0.06 -0.04 7.38 7.16 2hv1A8 PHE 48 HZ -0.11 0.08 -0.02 -0.04 7.32 7.23 2hv1A8 CYS 49 H 0.06 0.36 -0.73 -0.55 8.50 7.64 2hv1A8 CYS 49 HA 0.28 0.10 1.00 -0.75 4.58 5.21 2hv1A8 CYS 49 HB2 0.21 0.07 -0.10 -0.04 2.97 3.11 2hv1A8 CYS 49 HB3 0.04 0.13 0.02 -0.04 2.97 3.11 2hv1A8 HIS 50 H 0.33 0.51 0.23 -0.55 8.41 8.93 2hv1A8 HIS 50 HA -1.20 0.15 0.45 -0.75 4.63 3.28 2hv1A8 HIS 50 HB2 -0.24 0.19 0.16 -0.04 3.26 3.34 2hv1A8 HIS 50 HB3 -0.20 -0.18 0.16 -0.04 3.20 2.94 2hv1A8 HIS 50 HD2 -2.18 0.10 0.03 -0.04 6.97 4.87 2hv1A8 HIS 50 HE1 -0.24 0.04 -0.01 -0.04 7.75 7.49 2hv1A8 PRO 51 HA -0.21 0.14 0.41 -0.51 4.44 4.27 2hv1A8 PRO 51 HB2 -0.40 -0.04 0.13 -0.04 2.28 1.92 2hv1A8 PRO 51 HB3 -0.21 0.06 0.12 -0.04 2.02 1.96 2hv1A8 PRO 51 HG2 -0.32 0.04 0.12 -0.04 2.03 1.83 2hv1A8 PRO 51 HG3 -0.18 0.13 0.15 -0.04 2.03 2.09 2hv1A8 PRO 51 HD2 -1.03 0.04 0.23 -0.04 3.68 2.88 2hv1A8 PRO 51 HD3 -0.60 0.32 0.27 -0.04 3.65 3.60 2hv1A8 GLU 52 H -0.80 0.17 -0.15 -0.55 8.60 7.28 2hv1A8 GLU 52 HA -0.19 0.12 0.46 -0.75 4.29 3.92 2hv1A8 GLU 52 HB2 -0.31 0.01 0.01 -0.04 2.09 1.76 2hv1A8 GLU 52 HB3 -0.13 0.03 0.14 -0.04 1.99 2.00 2hv1A8 GLU 52 HG2 -0.16 0.04 0.04 -0.04 2.34 2.23 2hv1A8 GLU 52 HG3 -0.24 0.00 0.01 -0.04 2.34 2.07 2hv1A8 ASP 53 H -0.22 0.54 -0.58 -0.55 8.40 7.59 2hv1A8 ASP 53 HA -0.03 0.18 0.93 -0.75 4.63 4.95 2hv1A8 ASP 53 HB2 0.10 0.12 0.11 -0.04 2.71 2.99 2hv1A8 ASP 53 HB3 0.09 -0.05 0.15 -0.04 2.70 2.85 2hv1A8 GLN 54 H -0.14 0.37 -0.10 -0.55 8.47 8.06 2hv1A8 GLN 54 HA -0.15 0.06 0.38 -0.75 4.36 3.89 2hv1A8 GLN 54 HB2 -0.10 0.16 0.19 -0.04 2.15 2.35 2hv1A8 GLN 54 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.87 2hv1A8 GLN 54 HG2 -0.06 0.04 0.00 -0.04 2.40 2.35 2hv1A8 GLN 54 HG3 -0.10 0.12 -0.33 -0.04 2.39 2.03 2hv1A8 GLN 54 HE21 -0.04 0.52 0.12 -0.04 6.97 7.53 2hv1A8 GLN 54 HE22 -0.05 -0.10 0.03 -0.04 7.69 7.53 2hv1A8 GLN 55 H -0.09 0.22 -0.18 -0.55 8.47 7.87 2hv1A8 GLN 55 HA -0.06 0.09 0.42 -0.75 4.36 4.06 2hv1A8 GLN 55 HB2 -0.05 0.06 0.07 -0.04 2.15 2.18 2hv1A8 GLN 55 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 2hv1A8 GLN 55 HG2 -0.03 0.04 -0.02 -0.04 2.40 2.35 2hv1A8 GLN 55 HG3 -0.03 0.00 -0.19 -0.04 2.39 2.13 2hv1A8 GLN 55 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2hv1A8 GLN 55 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 2hv1A8 LEU 56 H -0.08 0.12 -0.34 -0.55 8.37 7.52 2hv1A8 LEU 56 HA -0.06 0.05 0.35 -0.75 4.35 3.94 2hv1A8 LEU 56 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 2hv1A8 LEU 56 HB3 -0.07 0.15 0.12 -0.04 1.64 1.81 2hv1A8 LEU 56 HG -0.04 -0.02 -0.25 -0.04 1.64 1.28 2hv1A8 LEU 56 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2hv1A8 LEU 56 HD23 0.12 -0.00 -0.00 -0.04 0.89 0.97 2hv1A8 LEU 57 H -0.24 0.45 -0.35 -0.55 8.37 7.68 2hv1A8 LEU 57 HA -0.55 0.02 0.36 -0.75 4.35 3.43 2hv1A8 LEU 57 HB2 -0.42 0.14 0.15 -0.04 1.64 1.47 2hv1A8 LEU 57 HB3 -0.34 0.01 -0.04 -0.04 1.64 1.23 2hv1A8 LEU 57 HG -1.72 -0.01 -0.07 -0.04 1.64 -0.21 2hv1A8 LEU 57 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.53 2hv1A8 LEU 57 HD23 -0.84 -0.01 -0.05 -0.04 0.89 -0.05 2hv1A8 ARG 58 H -0.14 0.56 -0.08 -0.55 8.46 8.24 2hv1A8 ARG 58 HA 0.16 0.04 0.38 -0.75 4.34 4.17 2hv1A8 ARG 58 HB2 0.01 0.04 0.13 -0.04 1.90 2.03 2hv1A8 ARG 58 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 2hv1A8 ARG 58 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.55 2hv1A8 ARG 58 HG3 0.10 0.00 0.05 -0.04 1.67 1.78 2hv1A8 ARG 58 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 2hv1A8 ARG 58 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2hv1A8 ASP 59 H -0.07 0.71 -0.13 -0.55 8.40 8.37 2hv1A8 ASP 59 HA 0.01 0.02 0.40 -0.75 4.63 4.30 2hv1A8 ASP 59 HB2 -0.02 0.03 0.08 -0.04 2.71 2.75 2hv1A8 ASP 59 HB3 -0.04 0.06 0.13 -0.04 2.70 2.81 2hv1A8 SER 60 H -0.11 0.63 -0.17 -0.55 8.46 8.26 2hv1A8 SER 60 HA -0.00 0.00 0.39 -0.75 4.49 4.12 2hv1A8 SER 60 HB2 -0.26 0.12 0.12 -0.04 3.95 3.90 2hv1A8 SER 60 HB3 -0.04 -0.06 0.02 -0.04 3.93 3.81 2hv1A8 PHE 61 H -0.09 0.48 -0.33 -0.55 8.34 7.84 2hv1A8 PHE 61 HA 0.05 -0.02 0.42 -0.75 4.62 4.32 2hv1A8 PHE 61 HB2 0.00 0.16 0.21 -0.04 3.15 3.49 2hv1A8 PHE 61 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.04 2hv1A8 PHE 61 HD2 0.03 -0.04 -0.09 -0.04 7.28 7.14 2hv1A8 PHE 61 HE2 0.04 -0.08 -0.12 -0.04 7.38 7.18 2hv1A8 PHE 61 HZ -0.07 -0.05 -0.10 -0.04 7.32 7.06 2hv1A8 GLN 62 H 0.13 0.56 -0.14 -0.55 8.47 8.48 2hv1A8 GLN 62 HA 0.08 0.03 0.44 -0.75 4.36 4.15 2hv1A8 GLN 62 HB2 0.04 0.13 0.14 -0.04 2.15 2.41 2hv1A8 GLN 62 HB3 0.04 -0.05 0.06 -0.04 2.02 2.03 2hv1A8 GLN 62 HG2 0.08 0.35 0.09 -0.04 2.40 2.87 2hv1A8 GLN 62 HG3 0.04 -0.06 -0.00 -0.04 2.39 2.32 2hv1A8 GLN 62 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 2hv1A8 GLN 62 HE22 0.08 0.03 -0.01 -0.04 7.69 7.75 2hv1A8 GLN 63 H 0.06 0.44 -0.28 -0.55 8.47 8.14 2hv1A8 GLN 63 HA 0.04 0.06 0.47 -0.75 4.36 4.17 2hv1A8 GLN 63 HB2 0.04 0.11 0.16 -0.04 2.15 2.42 2hv1A8 GLN 63 HB3 0.04 -0.04 0.02 -0.04 2.02 1.99 2hv1A8 GLN 63 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2hv1A8 GLN 63 HG3 0.02 0.28 -0.04 -0.04 2.39 2.61 2hv1A8 GLN 63 HE21 0.01 -0.01 -0.13 -0.04 6.97 6.79 2hv1A8 GLN 63 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2hv1A8 VAL 64 H 0.10 0.61 -0.12 -0.55 8.24 8.28 2hv1A8 VAL 64 HA 0.07 0.05 0.47 -0.75 4.13 3.96 2hv1A8 VAL 64 HB 0.15 0.11 0.13 -0.04 2.12 2.47 2hv1A8 VAL 64 HG13 0.16 0.08 -0.09 -0.04 0.97 1.07 2hv1A8 VAL 64 HG23 0.11 -0.05 -0.03 -0.04 0.95 0.94 2hv1A8 VAL 65 H 0.07 0.35 -0.49 -0.55 8.24 7.62 2hv1A8 VAL 65 HA 0.00 -0.00 0.49 -0.75 4.13 3.86 2hv1A8 VAL 65 HB 0.03 0.20 0.09 -0.04 2.12 2.40 2hv1A8 VAL 65 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 2hv1A8 VAL 65 HG23 0.03 0.06 0.02 -0.04 0.95 1.02 2hv1A8 LYS 66 H 0.03 0.20 -0.51 -0.55 8.42 7.60 2hv1A8 LYS 66 HA 0.01 0.09 0.59 -0.75 4.32 4.26 2hv1A8 LYS 66 HB2 0.03 0.15 0.18 -0.04 1.87 2.18 2hv1A8 LYS 66 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2hv1A8 LYS 66 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 2hv1A8 LYS 66 HG3 0.02 0.28 0.07 -0.04 1.46 1.79 2hv1A8 LYS 66 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 2hv1A8 LYS 66 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2hv1A8 LYS 66 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2hv1A8 LYS 66 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 2hv1A8 LEU 67 H 0.03 0.28 -0.11 -0.55 8.37 8.02 2hv1A8 LEU 67 HA 0.03 0.05 0.48 -0.75 4.35 4.15 2hv1A8 LEU 67 HB2 0.05 0.03 0.21 -0.04 1.64 1.89 2hv1A8 LEU 67 HB3 0.05 -0.10 -0.04 -0.04 1.64 1.52 2hv1A8 LEU 67 HG 0.04 0.19 -0.01 -0.04 1.64 1.82 2hv1A8 LEU 67 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.76 2hv1A8 LEU 67 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2hv1A8 LYS 68 H 0.01 0.47 -0.03 -0.55 8.42 8.33 2hv1A8 LYS 68 HA -0.04 -0.06 0.38 -0.75 4.32 3.84 2hv1A8 LYS 68 HB2 -0.01 0.24 -0.15 -0.04 1.87 1.91 2hv1A8 LYS 68 HB3 -0.03 -0.07 0.01 -0.04 1.79 1.65 2hv1A8 LYS 68 HG2 -0.04 -0.10 -0.05 -0.04 1.46 1.23 2hv1A8 LYS 68 HG3 -0.01 0.19 -0.40 -0.04 1.46 1.19 2hv1A8 LYS 68 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 2hv1A8 LYS 68 HD3 -0.03 -0.10 -0.07 -0.04 1.68 1.44 2hv1A8 LYS 68 HE2 -0.03 -0.10 -0.07 -0.04 2.99 2.76 2hv1A8 LYS 68 HE3 -0.01 0.19 0.02 -0.04 2.99 3.15 2hv1A8 GLY 69 H -0.07 0.11 0.17 -0.55 8.43 8.09 2hv1A8 GLY 69 HA2 0.16 0.06 0.38 -0.51 4.01 4.10 2hv1A8 GLY 69 HA3 0.08 0.20 0.71 -0.51 4.01 4.49 2hv1A8 GLN 70 H 0.10 0.05 -0.57 -0.55 8.47 7.51 2hv1A8 GLN 70 HA 0.12 0.15 0.80 -0.75 4.36 4.68 2hv1A8 GLN 70 HB2 0.06 0.12 -0.12 -0.04 2.15 2.17 2hv1A8 GLN 70 HB3 0.07 -0.07 -0.07 -0.04 2.02 1.91 2hv1A8 GLN 70 HG2 0.05 0.00 -0.06 -0.04 2.40 2.34 2hv1A8 GLN 70 HG3 0.06 0.06 -0.24 -0.04 2.39 2.23 2hv1A8 GLN 70 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2hv1A8 GLN 70 HE22 0.02 -0.02 0.01 -0.04 7.69 7.67 2hv1A8 VAL 71 H 0.09 0.15 0.13 -0.55 8.24 8.06 2hv1A8 VAL 71 HA 0.22 0.34 0.82 -0.75 4.13 4.75 2hv1A8 VAL 71 HB 0.02 -0.00 -0.03 -0.04 2.12 2.07 2hv1A8 VAL 71 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 2hv1A8 VAL 71 HG23 0.07 -0.01 -0.35 -0.04 0.95 0.62 2hv1A8 LEU 72 H 0.14 0.82 0.32 -0.55 8.37 9.11 2hv1A8 LEU 72 HA 0.07 0.14 0.92 -0.75 4.35 4.72 2hv1A8 LEU 72 HB2 0.08 0.03 -0.05 -0.04 1.64 1.66 2hv1A8 LEU 72 HB3 0.10 -0.02 0.19 -0.04 1.64 1.87 2hv1A8 LEU 72 HG 0.06 -0.02 -0.30 -0.04 1.64 1.34 2hv1A8 LEU 72 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2hv1A8 LEU 72 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2hv1A8 SER 73 H 0.06 0.20 0.06 -0.55 8.46 8.24 2hv1A8 SER 73 HA 0.08 0.26 0.65 -0.75 4.49 4.73 2hv1A8 SER 73 HB2 0.05 -0.02 0.11 -0.04 3.95 4.04 2hv1A8 SER 73 HB3 0.05 0.05 -0.14 -0.04 3.93 3.84 2hv1A8 VAL 74 H 0.11 0.73 0.23 -0.55 8.24 8.76 2hv1A8 VAL 74 HA 0.11 0.12 0.82 -0.75 4.13 4.42 2hv1A8 VAL 74 HB 0.03 0.00 -0.01 -0.04 2.12 2.10 2hv1A8 VAL 74 HG13 0.10 0.02 0.12 -0.04 0.97 1.17 2hv1A8 VAL 74 HG23 0.12 -0.01 -0.25 -0.04 0.95 0.77 2hv1A8 MET 75 H 0.16 0.19 0.14 -0.55 8.47 8.42 2hv1A8 MET 75 HA 0.17 0.40 1.09 -0.75 4.52 5.42 2hv1A8 MET 75 HB2 0.11 0.01 0.00 -0.04 2.15 2.24 2hv1A8 MET 75 HB3 0.19 -0.02 0.16 -0.04 2.03 2.31 2hv1A8 MET 75 HG2 0.52 -0.01 -0.18 -0.04 2.63 2.93 2hv1A8 MET 75 HG3 0.18 -0.01 -0.16 -0.04 2.56 2.53 2hv1A8 MET 75 HE3 -0.21 -0.01 -0.08 -0.04 2.10 1.75 2hv1A8 PHE 76 H -0.03 0.61 0.36 -0.55 8.34 8.73 2hv1A8 PHE 76 HA 0.10 0.15 0.64 -0.75 4.62 4.76 2hv1A8 PHE 76 HB2 0.02 -0.12 0.15 -0.04 3.15 3.16 2hv1A8 PHE 76 HB3 0.06 0.07 -0.20 -0.04 3.06 2.94 2hv1A8 PHE 76 HD2 0.09 0.03 -0.29 -0.04 7.28 7.07 2hv1A8 PHE 76 HE2 0.29 0.02 -0.10 -0.04 7.38 7.56 2hv1A8 PHE 76 HZ 0.25 -0.01 -0.11 -0.04 7.32 7.41 2hv1A8 ARG 77 H 0.15 0.13 0.13 -0.55 8.46 8.32 2hv1A8 ARG 77 HA -0.30 0.39 0.97 -0.75 4.34 4.65 2hv1A8 ARG 77 HB2 -0.48 -0.09 0.09 -0.04 1.90 1.38 2hv1A8 ARG 77 HB3 -0.17 0.01 -0.15 -0.04 1.80 1.45 2hv1A8 ARG 77 HG2 -0.89 0.06 -0.52 -0.04 1.67 0.28 2hv1A8 ARG 77 HG3 -1.91 -0.07 -0.32 -0.04 1.67 -0.67 2hv1A8 ARG 77 HD2 -0.66 0.01 -0.04 -0.04 3.22 2.48 2hv1A8 ARG 77 HD3 -0.88 0.03 -0.05 -0.04 3.22 2.27 2hv1A8 PHE 78 H 0.06 0.67 0.30 -0.55 8.34 8.82 2hv1A8 PHE 78 HA 0.39 0.15 0.88 -0.75 4.62 5.29 2hv1A8 PHE 78 HB2 -0.15 -0.08 0.01 -0.04 3.15 2.89 2hv1A8 PHE 78 HB3 0.04 -0.03 -0.04 -0.04 3.06 2.99 2hv1A8 PHE 78 HD2 0.39 -0.07 -0.15 -0.04 7.28 7.40 2hv1A8 PHE 78 HE2 0.20 -0.04 -0.03 -0.04 7.38 7.47 2hv1A8 PHE 78 HZ 0.12 -0.07 -0.02 -0.04 7.32 7.31 2hv1A8 ARG 79 H -0.50 0.81 0.30 -0.55 8.46 8.52 2hv1A8 ARG 79 HA -0.40 0.41 0.78 -0.75 4.34 4.37 2hv1A8 ARG 79 HB2 -0.43 -0.04 -0.16 -0.04 1.90 1.23 2hv1A8 ARG 79 HB3 -0.14 -0.01 0.13 -0.04 1.80 1.74 2hv1A8 ARG 79 HG2 0.04 0.06 -0.22 -0.04 1.67 1.50 2hv1A8 ARG 79 HG3 -0.61 -0.05 -0.07 -0.04 1.67 0.91 2hv1A8 ARG 79 HD2 -0.32 -0.01 -0.07 -0.04 3.22 2.78 2hv1A8 ARG 79 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2hv1A8 SER 80 H -0.18 0.46 0.30 -0.55 8.46 8.49 2hv1A8 SER 80 HA 0.18 0.15 0.71 -0.75 4.49 4.78 2hv1A8 SER 80 HB2 -0.02 0.23 0.29 -0.04 3.95 4.41 2hv1A8 SER 80 HB3 0.01 0.06 0.10 -0.04 3.93 4.07 2hv1A8 LYS 81 H -0.16 0.90 0.34 -0.55 8.42 8.94 2hv1A8 LYS 81 HA -0.81 0.12 0.42 -0.75 4.32 3.30 2hv1A8 LYS 81 HB2 -0.56 -0.08 -0.23 -0.04 1.87 0.96 2hv1A8 LYS 81 HB3 -0.27 0.03 0.04 -0.04 1.79 1.55 2hv1A8 LYS 81 HG2 -0.31 0.08 -0.04 -0.04 1.46 1.15 2hv1A8 LYS 81 HG3 -0.30 -0.00 0.04 -0.04 1.46 1.16 2hv1A8 LYS 81 HD2 -0.76 0.03 0.06 -0.04 1.69 0.99 2hv1A8 LYS 81 HD3 -1.19 -0.08 -0.06 -0.04 1.68 0.30 2hv1A8 LYS 81 HE2 -0.20 0.01 0.02 -0.04 2.99 2.78 2hv1A8 LYS 81 HE3 -0.19 0.00 0.01 -0.04 2.99 2.77 2hv1A8 ASN 82 H -0.15 0.03 -0.38 -0.55 8.53 7.48 2hv1A8 ASN 82 HA -0.12 0.20 0.59 -0.75 4.76 4.67 2hv1A8 ASN 82 HB2 -0.11 -0.07 -0.05 -0.04 2.88 2.61 2hv1A8 ASN 82 HB3 -0.09 0.04 0.08 -0.04 2.79 2.79 2hv1A8 ASN 82 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.87 2hv1A8 ASN 82 HD22 -0.06 0.05 -0.06 -0.04 7.74 7.63 2hv1A8 GLN 83 H -0.18 0.33 -0.62 -0.55 8.47 7.45 2hv1A8 GLN 83 HA -0.30 0.12 0.24 -0.75 4.36 3.67 2hv1A8 GLN 83 HB2 -0.13 0.16 -0.36 -0.04 2.15 1.78 2hv1A8 GLN 83 HB3 -0.17 -0.05 0.23 -0.04 2.02 2.00 2hv1A8 GLN 83 HG2 -0.06 -0.02 -0.06 -0.04 2.40 2.22 2hv1A8 GLN 83 HG3 -0.10 -0.02 0.01 -0.04 2.39 2.24 2hv1A8 GLN 83 HE21 -0.08 -0.04 -0.13 -0.04 6.97 6.67 2hv1A8 GLN 83 HE22 -0.11 0.06 -0.04 -0.04 7.69 7.56 2hv1A8 GLU 84 H -0.29 -0.09 -0.17 -0.55 8.60 7.50 2hv1A8 GLU 84 HA -0.44 0.26 0.82 -0.75 4.29 4.18 2hv1A8 GLU 84 HB2 -0.09 0.01 0.03 -0.04 2.09 2.00 2hv1A8 GLU 84 HB3 -0.13 0.07 -0.15 -0.04 1.99 1.73 2hv1A8 GLU 84 HG2 -0.12 -0.16 -0.11 -0.04 2.34 1.90 2hv1A8 GLU 84 HG3 -0.06 0.01 -0.34 -0.04 2.34 1.91 2hv1A8 TRP 85 H -0.05 0.18 0.05 -0.55 7.97 7.59 2hv1A8 TRP 85 HA -0.08 0.48 0.86 -0.75 4.62 5.12 2hv1A8 TRP 85 HB2 -0.32 -0.03 0.13 -0.04 3.23 2.98 2hv1A8 TRP 85 HB3 -0.32 -0.04 -0.12 -0.04 3.23 2.72 2hv1A8 TRP 85 HD1 -0.08 -0.01 0.00 -0.04 7.22 7.09 2hv1A8 TRP 85 HE1 0.03 0.03 -0.04 -0.04 10.20 10.19 2hv1A8 TRP 85 HE3 -0.00 0.03 -0.49 -0.04 7.59 7.08 2hv1A8 TRP 85 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.40 2hv1A8 TRP 85 HZ3 -0.01 0.01 -0.70 -0.04 7.13 6.40 2hv1A8 TRP 85 HH2 0.00 0.08 -0.10 -0.04 7.19 7.13 2hv1A8 LEU 86 H 0.06 0.59 0.18 -0.55 8.37 8.65 2hv1A8 LEU 86 HA 0.01 0.12 0.83 -0.75 4.35 4.54 2hv1A8 LEU 86 HB2 0.08 0.14 0.02 -0.04 1.64 1.84 2hv1A8 LEU 86 HB3 0.05 0.02 0.00 -0.04 1.64 1.67 2hv1A8 LEU 86 HG 0.11 0.11 0.08 -0.04 1.64 1.90 2hv1A8 LEU 86 HD13 0.09 -0.01 -0.27 -0.04 0.93 0.70 2hv1A8 LEU 86 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2hv1A8 TRP 87 H 0.24 -0.05 0.21 -0.55 7.97 7.82 2hv1A8 TRP 87 HA -0.03 0.30 0.65 -0.75 4.62 4.78 2hv1A8 TRP 87 HB2 -0.00 -0.28 0.27 -0.04 3.23 3.18 2hv1A8 TRP 87 HB3 -0.02 0.10 0.02 -0.04 3.23 3.29 2hv1A8 TRP 87 HD1 0.02 -0.10 0.10 -0.04 7.22 7.19 2hv1A8 TRP 87 HE1 0.01 0.04 0.00 -0.04 10.20 10.21 2hv1A8 TRP 87 HE3 0.01 0.04 -0.18 -0.04 7.59 7.42 2hv1A8 TRP 87 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 2hv1A8 TRP 87 HZ3 0.05 0.10 -0.15 -0.04 7.13 7.09 2hv1A8 TRP 87 HH2 0.03 0.01 -0.05 -0.04 7.19 7.14 2hv1A8 MET 88 H -0.12 0.88 0.54 -0.55 8.47 9.23 2hv1A8 MET 88 HA -0.04 0.22 1.03 -0.75 4.52 4.98 2hv1A8 MET 88 HB2 -0.17 0.02 -0.08 -0.04 2.15 1.88 2hv1A8 MET 88 HB3 -0.68 -0.03 0.08 -0.04 2.03 1.36 2hv1A8 MET 88 HG2 -0.34 -0.02 -0.14 -0.04 2.63 2.10 2hv1A8 MET 88 HG3 -0.19 -0.02 -0.24 -0.04 2.56 2.07 2hv1A8 MET 88 HE3 -0.15 0.00 -0.19 -0.04 2.10 1.72 2hv1A8 ARG 89 H -0.03 0.97 0.29 -0.55 8.46 9.13 2hv1A8 ARG 89 HA 0.05 0.22 0.76 -0.75 4.34 4.61 2hv1A8 ARG 89 HB2 0.03 -0.03 0.01 -0.04 1.90 1.87 2hv1A8 ARG 89 HB3 0.01 -0.01 0.22 -0.04 1.80 1.98 2hv1A8 ARG 89 HG2 0.05 -0.01 -0.24 -0.04 1.67 1.42 2hv1A8 ARG 89 HG3 0.04 -0.00 -0.11 -0.04 1.67 1.56 2hv1A8 ARG 89 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2hv1A8 ARG 89 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2hv1A8 THR 90 H 0.04 0.46 -0.14 -0.55 8.28 8.09 2hv1A8 THR 90 HA 0.01 0.02 0.32 -0.75 4.39 3.99 2hv1A8 THR 90 HB 0.33 0.04 0.17 -0.04 4.32 4.82 2hv1A8 THR 90 HG23 0.23 -0.02 -0.25 -0.04 1.22 1.14 2hv1A8 SER 91 H 0.03 0.83 0.36 -0.55 8.46 9.13 2hv1A8 SER 91 HA 0.09 0.12 0.55 -0.75 4.49 4.50 2hv1A8 SER 91 HB2 0.05 -0.16 0.28 -0.04 3.95 4.08 2hv1A8 SER 91 HB3 0.05 -0.00 -0.00 -0.04 3.93 3.93 2hv1A8 SER 92 H 0.15 0.80 0.29 -0.55 8.46 9.15 2hv1A8 SER 92 HA 0.22 0.05 0.58 -0.75 4.49 4.58 2hv1A8 SER 92 HB2 0.20 0.03 0.20 -0.04 3.95 4.34 2hv1A8 SER 92 HB3 0.30 -0.03 -0.05 -0.04 3.93 4.11 2hv1A8 PHE 93 H 0.23 0.72 0.28 -0.55 8.34 9.02 2hv1A8 PHE 93 HA 0.07 0.21 0.83 -0.75 4.62 4.98 2hv1A8 PHE 93 HB2 0.07 -0.01 -0.14 -0.04 3.15 3.03 2hv1A8 PHE 93 HB3 0.10 0.07 0.14 -0.04 3.06 3.34 2hv1A8 PHE 93 HD2 0.12 -0.04 -0.24 -0.04 7.28 7.08 2hv1A8 PHE 93 HE2 0.15 0.05 -0.02 -0.04 7.38 7.51 2hv1A8 PHE 93 HZ -0.09 -0.01 0.01 -0.04 7.32 7.18 2hv1A8 THR 94 H -0.09 0.24 0.09 -0.55 8.28 7.96 2hv1A8 THR 94 HA -0.17 0.04 0.64 -0.75 4.39 4.14 2hv1A8 THR 94 HB -0.17 0.02 0.02 -0.04 4.32 4.14 2hv1A8 THR 94 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.06 2hv1A8 PHE 95 H -0.15 0.38 0.43 -0.55 8.34 8.45 2hv1A8 PHE 95 HA -0.53 0.13 0.81 -0.75 4.62 4.27 2hv1A8 PHE 95 HB2 -0.19 -0.02 0.12 -0.04 3.15 3.02 2hv1A8 PHE 95 HB3 -0.51 -0.10 0.18 -0.04 3.06 2.58 2hv1A8 PHE 95 HD2 -0.06 -0.05 -0.11 -0.04 7.28 7.01 2hv1A8 PHE 95 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.38 2hv1A8 PHE 95 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 2hv1A8 GLN 96 H -0.59 0.23 0.26 -0.55 8.47 7.83 2hv1A8 GLN 96 HA -0.14 0.12 1.01 -0.75 4.36 4.60 2hv1A8 GLN 96 HB2 -0.18 0.00 0.04 -0.04 2.15 1.97 2hv1A8 GLN 96 HB3 -0.10 0.01 0.21 -0.04 2.02 2.10 2hv1A8 GLN 96 HG2 -0.12 0.09 -0.08 -0.04 2.40 2.25 2hv1A8 GLN 96 HG3 -0.18 -0.06 -0.29 -0.04 2.39 1.82 2hv1A8 GLN 96 HE21 -0.05 0.39 -0.17 -0.04 6.97 7.10 2hv1A8 GLN 96 HE22 -0.04 -0.02 -0.15 -0.04 7.69 7.44 2hv1A8 ASN 97 H -0.02 0.16 0.19 -0.55 8.53 8.30 2hv1A8 ASN 97 HA -0.07 0.27 0.92 -0.75 4.76 5.12 2hv1A8 ASN 97 HB2 0.33 -0.09 0.03 -0.04 2.88 3.11 2hv1A8 ASN 97 HB3 0.16 0.08 0.11 -0.04 2.79 3.09 2hv1A8 ASN 97 HD21 0.06 -0.04 -0.11 -0.04 7.03 6.90 2hv1A8 ASN 97 HD22 0.05 0.01 -0.13 -0.04 7.74 7.64 2hv1A8 PRO 98 HA -0.09 0.16 0.50 -0.51 4.44 4.50 2hv1A8 PRO 98 HB2 -0.23 0.01 0.16 -0.04 2.28 2.19 2hv1A8 PRO 98 HB3 -0.11 0.05 0.16 -0.04 2.02 2.08 2hv1A8 PRO 98 HG2 -0.15 0.03 0.08 -0.04 2.03 1.95 2hv1A8 PRO 98 HG3 -0.10 0.06 0.08 -0.04 2.03 2.03 2hv1A8 PRO 98 HD2 -0.24 0.09 0.12 -0.04 3.68 3.60 2hv1A8 PRO 98 HD3 -0.07 0.13 0.23 -0.04 3.65 3.90 2hv1A8 TYR 99 H 0.06 0.09 -1.08 -0.55 8.29 6.81 2hv1A8 TYR 99 HA -0.02 0.21 0.63 -0.75 4.56 4.62 2hv1A8 TYR 99 HB2 -0.03 -0.03 -0.06 -0.04 3.06 2.90 2hv1A8 TYR 99 HB3 -0.02 -0.16 0.10 -0.04 2.98 2.86 2hv1A8 TYR 99 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 2hv1A8 TYR 99 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.78 2hv1A8 SER 100 H 0.18 0.12 0.02 -0.55 8.46 8.24 2hv1A8 SER 100 HA 0.03 0.17 0.50 -0.75 4.49 4.44 2hv1A8 SER 100 HB2 0.03 0.01 0.19 -0.04 3.95 4.14 2hv1A8 SER 100 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 2hv1A8 ASP 101 H 0.02 0.52 -0.12 -0.55 8.40 8.28 2hv1A8 ASP 101 HA -0.01 0.05 0.33 -0.75 4.63 4.25 2hv1A8 ASP 101 HB2 -0.00 -0.02 -0.04 -0.04 2.71 2.61 2hv1A8 ASP 101 HB3 -0.00 0.10 0.09 -0.04 2.70 2.84 2hv1A8 GLU 102 H 0.00 0.09 0.02 -0.55 8.60 8.16 2hv1A8 GLU 102 HA -0.03 0.28 0.84 -0.75 4.29 4.63 2hv1A8 GLU 102 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.96 2hv1A8 GLU 102 HB3 -0.04 0.12 -0.10 -0.04 1.99 1.93 2hv1A8 GLU 102 HG2 -0.07 0.03 -0.13 -0.04 2.34 2.13 2hv1A8 GLU 102 HG3 0.06 -0.10 -0.31 -0.04 2.34 1.95 2hv1A8 ILE 103 H -0.05 0.24 0.10 -0.55 8.25 7.99 2hv1A8 ILE 103 HA -0.09 0.24 0.96 -0.75 4.18 4.53 2hv1A8 ILE 103 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 2hv1A8 ILE 103 HG12 -0.09 0.06 -0.19 -0.04 1.49 1.23 2hv1A8 ILE 103 HG13 -0.05 -0.08 -0.60 -0.04 1.21 0.44 2hv1A8 ILE 103 HG23 -0.09 0.02 -0.16 -0.04 0.93 0.66 2hv1A8 ILE 103 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.74 2hv1A8 GLU 104 H -0.16 0.35 0.21 -0.55 8.60 8.45 2hv1A8 GLU 104 HA -0.07 0.12 0.68 -0.75 4.29 4.27 2hv1A8 GLU 104 HB2 -0.16 -0.00 -0.01 -0.04 2.09 1.88 2hv1A8 GLU 104 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.87 2hv1A8 GLU 104 HG2 -0.22 0.10 0.09 -0.04 2.34 2.27 2hv1A8 GLU 104 HG3 -1.20 -0.01 0.03 -0.04 2.34 1.11 2hv1A8 TYR 105 H -0.37 0.29 0.20 -0.55 8.29 7.85 2hv1A8 TYR 105 HA -0.09 0.02 0.47 -0.75 4.56 4.21 2hv1A8 TYR 105 HB2 -0.13 0.20 -0.04 -0.04 3.06 3.04 2hv1A8 TYR 105 HB3 -0.06 0.10 -0.14 -0.04 2.98 2.84 2hv1A8 TYR 105 HD2 -0.08 0.05 -0.41 -0.04 7.15 6.66 2hv1A8 TYR 105 HE2 -0.24 0.02 -0.11 -0.04 6.85 6.48 2hv1A8 ILE 106 H -0.10 0.81 0.32 -0.55 8.25 8.73 2hv1A8 ILE 106 HA -0.06 0.09 1.06 -0.75 4.18 4.51 2hv1A8 ILE 106 HB -0.58 0.04 0.02 -0.04 1.89 1.33 2hv1A8 ILE 106 HG12 -0.08 0.03 -0.19 -0.04 1.49 1.21 2hv1A8 ILE 106 HG13 -0.12 -0.13 -0.28 -0.04 1.21 0.64 2hv1A8 ILE 106 HG23 -0.00 -0.00 -0.29 -0.04 0.93 0.59 2hv1A8 ILE 106 HD13 -0.10 0.03 -0.10 -0.04 0.88 0.66 2hv1A8 ILE 107 H 0.05 0.63 0.32 -0.55 8.25 8.69 2hv1A8 ILE 107 HA 0.02 0.15 0.87 -0.75 4.18 4.46 2hv1A8 ILE 107 HB 0.35 0.11 0.21 -0.04 1.89 2.51 2hv1A8 ILE 107 HG12 0.09 -0.04 -0.09 -0.04 1.49 1.41 2hv1A8 ILE 107 HG13 0.30 -0.03 -0.09 -0.04 1.21 1.36 2hv1A8 ILE 107 HG23 0.19 -0.02 -0.22 -0.04 0.93 0.83 2hv1A8 ILE 107 HD13 0.13 0.00 -0.05 -0.04 0.88 0.92 2hv1A8 CYS 108 H 0.09 0.78 0.34 -0.55 8.50 9.16 2hv1A8 CYS 108 HA 0.17 0.30 0.90 -0.75 4.58 5.20 2hv1A8 CYS 108 HB2 0.32 0.04 0.14 -0.04 2.97 3.43 2hv1A8 CYS 108 HB3 0.23 -0.05 -0.19 -0.04 2.97 2.92 2hv1A8 THR 109 H 0.09 0.90 0.18 -0.55 8.28 8.90 2hv1A8 THR 109 HA -0.07 0.16 0.83 -0.75 4.39 4.56 2hv1A8 THR 109 HB 0.01 -0.04 0.24 -0.04 4.32 4.49 2hv1A8 THR 109 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 2hv1A8 ASN 110 H -0.43 0.59 0.26 -0.55 8.53 8.40 2hv1A8 ASN 110 HA -0.21 0.00 0.46 -0.75 4.76 4.26 2hv1A8 ASN 110 HB2 -1.55 0.02 0.13 -0.04 2.88 1.44 2hv1A8 ASN 110 HB3 -0.59 0.01 -0.09 -0.04 2.79 2.08 2hv1A8 ASN 110 HD21 -0.62 -0.03 -0.07 -0.04 7.03 6.26 2hv1A8 ASN 110 HD22 -0.17 0.02 -0.08 -0.04 7.74 7.47 2hv1A8 THR 111 H -0.09 0.29 0.00 -0.55 8.28 7.93 2hv1A8 THR 111 HA -0.04 0.22 0.94 -0.75 4.39 4.75 2hv1A8 THR 111 HB -0.01 -0.05 0.17 -0.04 4.32 4.38 2hv1A8 THR 111 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2hv1A8 ASN 112 H 0.01 0.78 0.30 -0.55 8.53 9.06 2hv1A8 ASN 112 HA 0.02 0.03 0.74 -0.75 4.76 4.80 2hv1A8 ASN 112 HB2 0.05 -0.06 0.04 -0.04 2.88 2.88 2hv1A8 ASN 112 HB3 0.04 0.03 0.25 -0.04 2.79 3.07 2hv1A8 ASN 112 HD21 0.08 0.04 0.06 -0.04 7.03 7.16 2hv1A8 ASN 112 HD22 0.09 0.49 -0.10 -0.04 7.74 8.18 2hv1A8 VAL 113 H 0.08 0.49 0.37 -0.55 8.24 8.63 2hv1A8 VAL 113 HA 0.03 0.17 0.81 -0.75 4.13 4.38 2hv1A8 VAL 113 HB 0.09 -0.11 0.06 -0.04 2.12 2.12 2hv1A8 VAL 113 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2hv1A8 VAL 113 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 2hv1A8 LYS 114 H 0.20 0.21 0.19 -0.55 8.42 8.48 2hv1A8 LYS 114 HA 0.10 0.29 0.67 -0.75 4.32 4.63 2hv1A8 LYS 114 HB2 0.24 -0.06 0.09 -0.04 1.87 2.11 2hv1A8 LYS 114 HB3 0.21 0.03 0.10 -0.04 1.79 2.09 2hv1A8 LYS 114 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 2hv1A8 LYS 114 HG3 -0.02 0.04 -0.57 -0.04 1.46 0.86 2hv1A8 LYS 114 HD2 -0.21 0.03 -0.06 -0.04 1.69 1.41 2hv1A8 LYS 114 HD3 -0.47 -0.04 -0.06 -0.04 1.68 1.07 2hv1A8 LYS 114 HE2 -0.16 -0.03 0.01 -0.04 2.99 2.77 2hv1A8 LYS 114 HE3 -0.10 0.02 -0.00 -0.04 2.99 2.86