============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 24 0.840 -31.701 22.460 -24.778 -99.200 -91.000 HIS 47 0.900 -45.706 10.081 6.174 -99.200 -91.000 PHE 52 1.000 -29.991 4.013 11.342 -99.200 -91.000 TYR 57 0.840 -28.346 20.240 5.517 -99.200 -91.000 TYR 59 0.840 -26.480 25.957 7.051 -99.200 -91.000 HIS 61 0.900 -22.545 31.440 9.264 -99.200 -91.000 HIS 75 0.900 -32.391 20.856 19.079 -99.200 -91.000 HIS 76 0.900 -41.850 21.136 15.891 -99.200 -91.000 HIS 77 0.900 -39.756 17.227 12.406 -99.200 -91.000 HIS 78 0.900 -36.400 15.922 20.842 -99.200 -91.000 HIS 86 0.900 -21.867 23.493 10.418 -99.200 -91.000 HIS 88 0.900 -18.467 25.606 11.259 -99.200 -91.000 HIS 91 0.900 -13.883 34.206 7.029 -99.200 -91.000 HIS 108 0.900 -43.878 14.590 5.492 -99.200 -91.000 PHE 109 1.000 -34.916 16.308 10.025 -99.200 -91.000 HIS 121 0.900 -24.888 22.953 -4.218 -99.200 -91.000 HIS 123 0.900 -28.321 12.966 -2.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hzvH1 GLN 2 HA -0.01 -0.10 0.19 -0.75 4.36 3.70 2hzvH1 GLN 2 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 2hzvH1 GLN 2 HB3 -0.01 0.08 -0.02 -0.04 2.02 2.03 2hzvH1 GLN 2 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 2hzvH1 GLN 2 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2hzvH1 GLN 2 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 2hzvH1 GLN 2 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.64 2hzvH1 ARG 3 H -0.01 0.08 0.11 -0.55 8.46 8.09 2hzvH1 ARG 3 HA -0.01 0.12 0.70 -0.75 4.34 4.40 2hzvH1 ARG 3 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.95 2hzvH1 ARG 3 HB3 -0.01 -0.01 -0.09 -0.04 1.80 1.65 2hzvH1 ARG 3 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2hzvH1 ARG 3 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 2hzvH1 ARG 3 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.16 2hzvH1 ARG 3 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2hzvH1 VAL 4 H -0.01 0.25 0.16 -0.55 8.24 8.09 2hzvH1 VAL 4 HA -0.01 0.13 0.71 -0.75 4.13 4.20 2hzvH1 VAL 4 HB -0.01 -0.01 -0.08 -0.04 2.12 1.97 2hzvH1 VAL 4 HG13 -0.01 -0.03 -0.33 -0.04 0.97 0.56 2hzvH1 VAL 4 HG23 -0.01 0.03 -0.25 -0.04 0.95 0.67 2hzvH1 THR 5 H -0.01 0.24 0.11 -0.55 8.28 8.08 2hzvH1 THR 5 HA -0.01 0.17 1.06 -0.75 4.39 4.86 2hzvH1 THR 5 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 2hzvH1 THR 5 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2hzvH1 ILE 6 H -0.01 0.18 0.16 -0.55 8.25 8.03 2hzvH1 ILE 6 HA -0.01 0.23 0.92 -0.75 4.18 4.56 2hzvH1 ILE 6 HB -0.01 0.02 0.03 -0.04 1.89 1.89 2hzvH1 ILE 6 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 2hzvH1 ILE 6 HG13 -0.01 -0.04 -0.28 -0.04 1.21 0.84 2hzvH1 ILE 6 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.68 2hzvH1 ILE 6 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.74 2hzvH1 THR 7 H -0.01 0.24 0.12 -0.55 8.28 8.09 2hzvH1 THR 7 HA -0.00 0.16 0.89 -0.75 4.39 4.68 2hzvH1 THR 7 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 2hzvH1 THR 7 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2hzvH1 LEU 8 H -0.00 0.20 0.11 -0.55 8.37 8.13 2hzvH1 LEU 8 HA -0.00 0.24 1.08 -0.75 4.35 4.91 2hzvH1 LEU 8 HB2 0.00 0.01 -0.05 -0.04 1.64 1.57 2hzvH1 LEU 8 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 2hzvH1 LEU 8 HG -0.00 0.01 -0.26 -0.04 1.64 1.35 2hzvH1 LEU 8 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.80 2hzvH1 LEU 8 HD23 -0.01 0.06 -0.38 -0.04 0.89 0.52 2hzvH1 ASP 9 H 0.00 0.13 0.16 -0.55 8.40 8.14 2hzvH1 ASP 9 HA 0.00 0.15 0.55 -0.75 4.63 4.58 2hzvH1 ASP 9 HB2 0.00 0.12 0.14 -0.04 2.71 2.93 2hzvH1 ASP 9 HB3 0.01 -0.08 0.13 -0.04 2.70 2.72 2hzvH1 ASP 10 H 0.00 0.19 0.17 -0.55 8.40 8.22 2hzvH1 ASP 10 HA 0.01 0.13 0.33 -0.75 4.63 4.34 2hzvH1 ASP 10 HB2 0.01 -0.07 0.16 -0.04 2.71 2.76 2hzvH1 ASP 10 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 2hzvH1 ASP 11 H 0.01 0.10 -0.07 -0.55 8.40 7.90 2hzvH1 ASP 11 HA 0.01 0.08 0.36 -0.75 4.63 4.33 2hzvH1 ASP 11 HB2 0.02 -0.08 0.09 -0.04 2.71 2.70 2hzvH1 ASP 11 HB3 0.02 0.08 -0.02 -0.04 2.70 2.74 2hzvH1 LEU 12 H 0.01 0.01 -0.25 -0.55 8.37 7.60 2hzvH1 LEU 12 HA 0.02 0.05 0.30 -0.75 4.35 3.97 2hzvH1 LEU 12 HB2 0.01 -0.11 0.13 -0.04 1.64 1.63 2hzvH1 LEU 12 HB3 0.01 0.06 0.06 -0.04 1.64 1.73 2hzvH1 LEU 12 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2hzvH1 LEU 12 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 2hzvH1 LEU 12 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2hzvH1 LEU 13 H 0.01 0.56 -0.22 -0.55 8.37 8.17 2hzvH1 LEU 13 HA 0.01 -0.02 0.32 -0.75 4.35 3.90 2hzvH1 LEU 13 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 2hzvH1 LEU 13 HB3 0.01 0.14 0.13 -0.04 1.64 1.88 2hzvH1 LEU 13 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 2hzvH1 LEU 13 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2hzvH1 LEU 13 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2hzvH1 GLU 14 H 0.01 0.58 -0.01 -0.55 8.60 8.63 2hzvH1 GLU 14 HA 0.01 -0.02 0.51 -0.75 4.29 4.04 2hzvH1 GLU 14 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 2hzvH1 GLU 14 HB3 0.01 -0.03 0.03 -0.04 1.99 1.97 2hzvH1 GLU 14 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 2hzvH1 GLU 14 HG3 0.01 0.17 0.01 -0.04 2.34 2.49 2hzvH1 THR 15 H 0.02 0.67 0.07 -0.55 8.28 8.49 2hzvH1 THR 15 HA 0.02 -0.03 0.36 -0.75 4.39 3.99 2hzvH1 THR 15 HB 0.02 0.14 0.12 -0.04 4.32 4.56 2hzvH1 THR 15 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.15 2hzvH1 LEU 16 H 0.02 0.63 -0.28 -0.55 8.37 8.20 2hzvH1 LEU 16 HA 0.03 0.03 0.41 -0.75 4.35 4.06 2hzvH1 LEU 16 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 2hzvH1 LEU 16 HB3 0.02 0.07 0.13 -0.04 1.64 1.81 2hzvH1 LEU 16 HG 0.02 -0.00 -0.52 -0.04 1.64 1.10 2hzvH1 LEU 16 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2hzvH1 LEU 16 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 2hzvH1 ASP 17 H 0.02 0.76 0.14 -0.55 8.40 8.78 2hzvH1 ASP 17 HA 0.03 -0.01 0.48 -0.75 4.63 4.38 2hzvH1 ASP 17 HB2 0.02 0.12 0.25 -0.04 2.71 3.06 2hzvH1 ASP 17 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 2hzvH1 SER 18 H 0.02 0.56 0.07 -0.55 8.46 8.56 2hzvH1 SER 18 HA 0.02 0.01 0.41 -0.75 4.49 4.17 2hzvH1 SER 18 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2hzvH1 SER 18 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2hzvH1 LEU 19 H 0.03 0.48 -0.17 -0.55 8.37 8.15 2hzvH1 LEU 19 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 2hzvH1 LEU 19 HB2 0.02 0.00 0.15 -0.04 1.64 1.78 2hzvH1 LEU 19 HB3 0.04 0.15 0.12 -0.04 1.64 1.90 2hzvH1 LEU 19 HG 0.02 -0.04 0.07 -0.04 1.64 1.64 2hzvH1 LEU 19 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2hzvH1 LEU 19 HD23 0.05 -0.00 -0.24 -0.04 0.89 0.66 2hzvH1 SER 20 H 0.06 0.37 -0.48 -0.55 8.46 7.86 2hzvH1 SER 20 HA 0.22 0.03 0.53 -0.75 4.49 4.51 2hzvH1 SER 20 HB2 0.09 0.18 0.24 -0.04 3.95 4.42 2hzvH1 SER 20 HB3 0.21 -0.15 0.01 -0.04 3.93 3.96 2hzvH1 GLN 21 H 0.05 0.45 -0.06 -0.55 8.47 8.37 2hzvH1 GLN 21 HA 0.05 0.18 0.60 -0.75 4.36 4.44 2hzvH1 GLN 21 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 2hzvH1 GLN 21 HB3 0.02 0.09 0.22 -0.04 2.02 2.31 2hzvH1 GLN 21 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.23 2hzvH1 GLN 21 HG3 0.02 0.03 0.06 -0.04 2.39 2.45 2hzvH1 GLN 21 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2hzvH1 GLN 21 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2hzvH1 ARG 22 H 0.01 0.65 0.06 -0.55 8.46 8.63 2hzvH1 ARG 22 HA -0.02 0.03 0.42 -0.75 4.34 4.02 2hzvH1 ARG 22 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 2hzvH1 ARG 22 HB3 -0.02 -0.02 0.09 -0.04 1.80 1.81 2hzvH1 ARG 22 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.62 2hzvH1 ARG 22 HG3 0.00 -0.03 0.03 -0.04 1.67 1.62 2hzvH1 ARG 22 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.05 2hzvH1 ARG 22 HD3 0.01 0.08 -0.38 -0.04 3.22 2.90 2hzvH1 ARG 23 H -0.06 0.15 -0.90 -0.55 8.46 7.10 2hzvH1 ARG 23 HA -0.13 0.16 0.79 -0.75 4.34 4.41 2hzvH1 ARG 23 HB2 -0.28 0.08 0.09 -0.04 1.90 1.74 2hzvH1 ARG 23 HB3 -0.44 -0.06 0.13 -0.04 1.80 1.39 2hzvH1 ARG 23 HG2 -0.10 -0.03 -0.00 -0.04 1.67 1.50 2hzvH1 ARG 23 HG3 -0.06 0.14 -0.03 -0.04 1.67 1.68 2hzvH1 ARG 23 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2hzvH1 ARG 23 HD3 -0.10 -0.05 0.01 -0.04 3.22 3.05 2hzvH1 GLY 24 H -0.07 0.51 -0.20 -0.55 8.43 8.12 2hzvH1 GLY 24 HA2 -0.04 0.01 0.28 -0.51 4.01 3.76 2hzvH1 GLY 24 HA3 -0.10 0.10 0.61 -0.51 4.01 4.12 2hzvH1 TYR 25 H -0.02 0.43 0.05 -0.55 8.29 8.19 2hzvH1 TYR 25 HA 0.00 0.04 0.70 -0.75 4.56 4.55 2hzvH1 TYR 25 HB2 0.00 0.37 0.12 -0.04 3.06 3.51 2hzvH1 TYR 25 HB3 0.00 -0.16 -0.07 -0.04 2.98 2.72 2hzvH1 TYR 25 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 2hzvH1 TYR 25 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 2hzvH1 ASN 26 H 0.12 0.12 0.21 -0.55 8.53 8.44 2hzvH1 ASN 26 HA 0.05 0.21 0.76 -0.75 4.76 5.03 2hzvH1 ASN 26 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 2hzvH1 ASN 26 HB3 0.04 0.07 0.04 -0.04 2.79 2.90 2hzvH1 ASN 26 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 2hzvH1 ASN 26 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 2hzvH1 ASN 27 H 0.04 0.08 0.05 -0.55 8.53 8.15 2hzvH1 ASN 27 HA 0.00 0.25 1.01 -0.75 4.76 5.26 2hzvH1 ASN 27 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.83 2hzvH1 ASN 27 HB3 -0.00 0.11 -0.10 -0.04 2.79 2.75 2hzvH1 ASN 27 HD21 -0.05 0.10 -0.05 -0.04 7.03 6.99 2hzvH1 ASN 27 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.62 2hzvH1 ARG 28 H -0.01 0.24 0.11 -0.55 8.46 8.24 2hzvH1 ARG 28 HA -0.05 0.10 0.34 -0.75 4.34 3.97 2hzvH1 ARG 28 HB2 -0.01 0.04 0.18 -0.04 1.90 2.07 2hzvH1 ARG 28 HB3 -0.03 0.03 0.06 -0.04 1.80 1.82 2hzvH1 ARG 28 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.58 2hzvH1 ARG 28 HG3 -0.00 0.05 0.03 -0.04 1.67 1.70 2hzvH1 ARG 28 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2hzvH1 ARG 28 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2hzvH1 SER 29 H -0.04 0.13 -0.05 -0.55 8.46 7.95 2hzvH1 SER 29 HA -0.05 0.04 0.27 -0.75 4.49 4.00 2hzvH1 SER 29 HB2 -0.04 -0.02 0.00 -0.04 3.95 3.85 2hzvH1 SER 29 HB3 -0.04 0.10 0.02 -0.04 3.93 3.97 2hzvH1 GLU 30 H -0.12 0.18 -0.57 -0.55 8.60 7.54 2hzvH1 GLU 30 HA -0.13 0.09 0.52 -0.75 4.29 4.01 2hzvH1 GLU 30 HB2 -0.10 -0.05 0.10 -0.04 2.09 2.01 2hzvH1 GLU 30 HB3 -0.26 0.04 0.21 -0.04 1.99 1.94 2hzvH1 GLU 30 HG2 -0.28 0.03 -0.12 -0.04 2.34 1.93 2hzvH1 GLU 30 HG3 -0.09 0.01 0.03 -0.04 2.34 2.26 2hzvH1 ALA 31 H -0.43 0.32 0.15 -0.55 8.40 7.89 2hzvH1 ALA 31 HA -1.24 0.03 0.35 -0.75 4.34 2.73 2hzvH1 ALA 31 HB3 -0.17 0.00 0.13 -0.04 1.41 1.32 2hzvH1 ILE 32 H -0.13 0.47 -0.12 -0.55 8.25 7.92 2hzvH1 ILE 32 HA -0.04 0.01 0.36 -0.75 4.18 3.76 2hzvH1 ILE 32 HB -0.06 0.05 -0.05 -0.04 1.89 1.79 2hzvH1 ILE 32 HG12 -0.02 0.00 -0.04 -0.04 1.49 1.39 2hzvH1 ILE 32 HG13 -0.05 -0.01 -0.03 -0.04 1.21 1.08 2hzvH1 ILE 32 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2hzvH1 ILE 32 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 2hzvH1 ARG 33 H -0.10 0.42 -0.31 -0.55 8.46 7.91 2hzvH1 ARG 33 HA -0.04 -0.05 0.41 -0.75 4.34 3.91 2hzvH1 ARG 33 HB2 -0.08 0.47 0.45 -0.04 1.90 2.69 2hzvH1 ARG 33 HB3 -0.06 -0.04 0.07 -0.04 1.80 1.73 2hzvH1 ARG 33 HG2 -0.03 -0.06 0.08 -0.04 1.67 1.61 2hzvH1 ARG 33 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 2hzvH1 ARG 33 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.12 2hzvH1 ARG 33 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 2hzvH1 ASP 34 H -0.11 0.68 -0.13 -0.55 8.40 8.29 2hzvH1 ASP 34 HA -0.00 0.00 0.43 -0.75 4.63 4.30 2hzvH1 ASP 34 HB2 -0.05 0.22 0.14 -0.04 2.71 2.98 2hzvH1 ASP 34 HB3 0.09 -0.05 0.00 -0.04 2.70 2.70 2hzvH1 ILE 35 H -0.02 0.36 -0.19 -0.55 8.25 7.85 2hzvH1 ILE 35 HA 0.02 0.05 0.56 -0.75 4.18 4.06 2hzvH1 ILE 35 HB 0.00 0.04 0.14 -0.04 1.89 2.03 2hzvH1 ILE 35 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.47 2hzvH1 ILE 35 HG13 0.03 0.25 0.06 -0.04 1.21 1.51 2hzvH1 ILE 35 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2hzvH1 ILE 35 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.80 2hzvH1 LEU 36 H -0.01 0.68 0.06 -0.55 8.37 8.55 2hzvH1 LEU 36 HA -0.01 -0.02 0.35 -0.75 4.35 3.92 2hzvH1 LEU 36 HB2 -0.02 0.06 0.18 -0.04 1.64 1.82 2hzvH1 LEU 36 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2hzvH1 LEU 36 HG -0.01 0.01 0.06 -0.04 1.64 1.65 2hzvH1 LEU 36 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2hzvH1 LEU 36 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2hzvH1 ARG 37 H -0.01 0.54 -0.08 -0.55 8.46 8.37 2hzvH1 ARG 37 HA -0.00 -0.01 0.27 -0.75 4.34 3.84 2hzvH1 ARG 37 HB2 -0.01 0.06 0.13 -0.04 1.90 2.05 2hzvH1 ARG 37 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2hzvH1 ARG 37 HG2 0.00 -0.02 -0.09 -0.04 1.67 1.52 2hzvH1 ARG 37 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.59 2hzvH1 ARG 37 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2hzvH1 ARG 37 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2hzvH1 SER 38 H 0.01 0.39 -0.34 -0.55 8.46 7.97 2hzvH1 SER 38 HA 0.01 -0.02 0.38 -0.75 4.49 4.10 2hzvH1 SER 38 HB2 0.02 0.05 0.20 -0.04 3.95 4.18 2hzvH1 SER 38 HB3 0.02 0.06 0.34 -0.04 3.93 4.31 2hzvH1 ALA 39 H 0.01 0.27 0.15 -0.55 8.40 8.28 2hzvH1 ALA 39 HA -0.00 -0.00 0.37 -0.75 4.34 3.96 2hzvH1 ALA 39 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2hzvH1 LEU 40 H -0.00 0.74 -0.19 -0.55 8.37 8.37 2hzvH1 LEU 40 HA -0.01 -0.09 0.27 -0.75 4.35 3.76 2hzvH1 LEU 40 HB2 -0.01 -0.11 0.07 -0.04 1.64 1.55 2hzvH1 LEU 40 HB3 -0.00 0.08 -0.11 -0.04 1.64 1.56 2hzvH1 LEU 40 HG -0.01 -0.06 0.04 -0.04 1.64 1.57 2hzvH1 LEU 40 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.77 2hzvH1 LEU 40 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2hzvH1 ALA 41 H -0.00 0.73 -0.42 -0.55 8.40 8.16 2hzvH1 ALA 41 HA -0.00 0.00 0.80 -0.75 4.34 4.38 2hzvH1 ALA 41 HB3 0.00 -0.02 0.17 -0.04 1.41 1.51 2hzvH1 GLN 42 H -0.00 0.42 0.10 -0.55 8.47 8.44 2hzvH1 GLN 42 HA -0.00 0.01 0.50 -0.75 4.36 4.11 2hzvH1 GLU 43 H -0.01 0.70 -0.14 -0.55 8.60 8.61 2hzvH1 GLU 43 HA -0.02 0.11 0.49 -0.75 4.29 4.12 2hzvH1 GLU 43 HB2 -0.01 0.22 -0.06 -0.04 2.09 2.19 2hzvH1 GLU 43 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.99 2hzvH1 GLU 43 HG2 -0.02 -0.27 0.08 -0.04 2.34 2.09 2hzvH1 GLU 43 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2hzvH1 ALA 44 H -0.02 0.07 0.00 -0.55 8.40 7.91 2hzvH1 ALA 44 HA -0.01 0.06 0.44 -0.75 4.34 4.08 2hzvH1 ALA 44 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 2hzvH1 THR 45 H -0.02 0.12 0.09 -0.55 8.28 7.93 2hzvH1 THR 45 HA -0.04 0.10 0.56 -0.75 4.39 4.26 2hzvH1 THR 45 HB -0.01 -0.00 0.01 -0.04 4.32 4.27 2hzvH1 THR 45 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 2hzvH1 GLN 46 H -0.08 0.13 0.17 -0.55 8.47 8.15 2hzvH1 GLN 46 HA -0.04 0.18 0.84 -0.75 4.36 4.59 2hzvH1 GLN 46 HB2 -0.13 -0.05 0.11 -0.04 2.15 2.04 2hzvH1 GLN 46 HB3 -0.08 0.05 -0.03 -0.04 2.02 1.92 2hzvH1 GLN 46 HG2 -0.05 0.03 -0.07 -0.04 2.40 2.27 2hzvH1 GLN 46 HG3 -0.06 -0.06 -0.09 -0.04 2.39 2.14 2hzvH1 GLN 46 HE21 -0.01 0.00 -0.11 -0.04 6.97 6.82 2hzvH1 GLN 46 HE22 -0.02 0.12 -0.19 -0.04 7.69 7.56 2hzvH1 GLN 47 H -0.02 0.19 0.12 -0.55 8.47 8.22 2hzvH1 GLN 47 HA 0.05 0.11 0.70 -0.75 4.36 4.47 2hzvH1 HIS 48 H 0.27 0.18 0.12 -0.55 8.41 8.44 2hzvH1 HIS 48 HA -0.02 0.03 0.34 -0.75 4.63 4.23 2hzvH1 HIS 48 HB2 0.01 0.01 0.18 -0.04 3.26 3.43 2hzvH1 HIS 48 HB3 0.02 0.02 0.05 -0.04 3.20 3.24 2hzvH1 HIS 48 HD2 -0.01 0.03 0.11 -0.04 6.97 7.06 2hzvH1 HIS 48 HE1 0.34 0.02 -0.07 -0.04 7.75 8.00 2hzvH1 GLY 49 H 0.01 0.11 0.32 -0.55 8.43 8.32 2hzvH1 GLY 49 HA2 0.03 0.05 0.55 -0.51 4.01 4.12 2hzvH1 GLY 49 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 2hzvH1 THR 50 H -0.01 0.21 0.25 -0.55 8.28 8.19 2hzvH1 THR 50 HA -0.02 0.09 0.62 -0.75 4.39 4.32 2hzvH1 THR 50 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 2hzvH1 THR 50 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 2hzvH1 GLN 51 H -0.05 0.15 0.29 -0.55 8.47 8.32 2hzvH1 GLN 51 HA -0.08 0.40 1.01 -0.75 4.36 4.93 2hzvH1 GLY 52 H -0.17 0.46 0.34 -0.55 8.43 8.51 2hzvH1 GLY 52 HA2 -0.29 0.04 0.44 -0.51 4.01 3.69 2hzvH1 GLY 52 HA3 -0.12 0.04 0.61 -0.51 4.01 4.03 2hzvH1 PHE 53 H 0.02 0.55 0.27 -0.55 8.34 8.63 2hzvH1 PHE 53 HA -0.03 0.39 1.22 -0.75 4.62 5.44 2hzvH1 PHE 53 HB2 -0.01 0.00 0.11 -0.04 3.15 3.21 2hzvH1 PHE 53 HB3 -0.01 0.02 0.08 -0.04 3.06 3.10 2hzvH1 PHE 53 HD2 -0.02 0.18 0.03 -0.04 7.28 7.43 2hzvH1 PHE 53 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 2hzvH1 PHE 53 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2hzvH1 ALA 54 H 0.18 0.63 0.43 -0.55 8.40 9.09 2hzvH1 ALA 54 HA 0.08 0.21 0.92 -0.75 4.34 4.80 2hzvH1 ALA 54 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 2hzvH1 VAL 55 H 0.07 0.70 0.29 -0.55 8.24 8.74 2hzvH1 VAL 55 HA 0.05 0.28 1.10 -0.75 4.13 4.81 2hzvH1 VAL 55 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 2hzvH1 VAL 55 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2hzvH1 VAL 55 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.70 2hzvH1 LEU 56 H 0.12 0.43 0.19 -0.55 8.37 8.56 2hzvH1 LEU 56 HA 0.16 0.28 0.83 -0.75 4.35 4.86 2hzvH1 LEU 56 HB2 0.17 -0.07 0.03 -0.04 1.64 1.74 2hzvH1 LEU 56 HB3 0.24 0.00 0.17 -0.04 1.64 2.02 2hzvH1 LEU 56 HG 0.32 0.01 -0.31 -0.04 1.64 1.62 2hzvH1 LEU 56 HD13 0.09 0.03 -0.10 -0.04 0.93 0.90 2hzvH1 LEU 56 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 2hzvH1 SER 57 H 0.15 0.60 0.46 -0.55 8.46 9.12 2hzvH1 SER 57 HA -0.00 0.19 1.14 -0.75 4.49 5.06 2hzvH1 SER 57 HB2 -0.06 0.04 0.12 -0.04 3.95 4.01 2hzvH1 SER 57 HB3 -0.03 -0.06 -0.02 -0.04 3.93 3.78 2hzvH1 TYR 58 H -0.35 0.62 0.31 -0.55 8.29 8.32 2hzvH1 TYR 58 HA 0.10 0.15 0.48 -0.75 4.56 4.54 2hzvH1 TYR 58 HB2 0.09 0.16 -0.12 -0.04 3.06 3.14 2hzvH1 TYR 58 HB3 0.07 0.03 -0.20 -0.04 2.98 2.84 2hzvH1 TYR 58 HD2 0.09 0.03 -0.62 -0.04 7.15 6.60 2hzvH1 TYR 58 HE2 -0.05 0.01 -0.20 -0.04 6.85 6.57 2hzvH1 VAL 59 H 0.27 0.45 0.17 -0.55 8.24 8.59 2hzvH1 VAL 59 HA 0.05 0.36 1.07 -0.75 4.13 4.86 2hzvH1 VAL 59 HB 0.29 0.01 0.03 -0.04 2.12 2.42 2hzvH1 VAL 59 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 2hzvH1 VAL 59 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 2hzvH1 TYR 60 H -0.04 0.33 0.38 -0.55 8.29 8.41 2hzvH1 TYR 60 HA 0.09 -0.07 0.34 -0.75 4.56 4.16 2hzvH1 TYR 60 HB2 0.09 0.36 0.25 -0.04 3.06 3.73 2hzvH1 TYR 60 HB3 0.19 0.21 -0.16 -0.04 2.98 3.17 2hzvH1 TYR 60 HD2 0.13 0.16 -0.50 -0.04 7.15 6.91 2hzvH1 TYR 60 HE2 0.07 -0.08 -0.20 -0.04 6.85 6.60 2hzvH1 GLU 61 H 0.16 0.30 0.17 -0.55 8.60 8.69 2hzvH1 GLU 61 HA -0.02 0.27 0.75 -0.75 4.29 4.54 2hzvH1 GLU 61 HB2 0.05 0.05 0.27 -0.04 2.09 2.41 2hzvH1 GLU 61 HB3 -0.03 -0.09 0.12 -0.04 1.99 1.95 2hzvH1 GLU 61 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.24 2hzvH1 GLU 61 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 2hzvH1 HIS 62 H 0.06 0.46 0.28 -0.55 8.41 8.66 2hzvH1 HIS 62 HA 0.41 0.06 0.36 -0.75 4.63 4.71 2hzvH1 HIS 62 HB2 0.16 -0.07 0.11 -0.04 3.26 3.42 2hzvH1 HIS 62 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 2hzvH1 HIS 62 HD2 -0.06 0.20 -0.00 -0.04 6.97 7.05 2hzvH1 HIS 62 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.68 2hzvH1 GLU 63 H -0.36 0.04 -0.28 -0.55 8.60 7.45 2hzvH1 GLU 63 HA -0.11 0.13 0.63 -0.75 4.29 4.19 2hzvH1 GLU 63 HB2 -0.17 -0.06 0.10 -0.04 2.09 1.92 2hzvH1 GLU 63 HB3 -0.10 0.01 0.00 -0.04 1.99 1.86 2hzvH1 GLU 63 HG2 -0.85 0.00 0.03 -0.04 2.34 1.48 2hzvH1 GLU 63 HG3 -0.19 0.00 0.03 -0.04 2.34 2.14 2hzvH1 LYS 64 H -0.02 0.03 -0.08 -0.55 8.42 7.79 2hzvH1 LYS 64 HA 0.00 -0.05 0.36 -0.75 4.32 3.88 2hzvH1 LYS 64 HB2 0.05 0.16 0.18 -0.04 1.87 2.22 2hzvH1 LYS 64 HB3 0.02 0.09 0.01 -0.04 1.79 1.87 2hzvH1 LYS 64 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 2hzvH1 LYS 64 HG3 0.01 -0.09 0.11 -0.04 1.46 1.45 2hzvH1 LYS 64 HD2 0.02 -0.06 0.04 -0.04 1.69 1.64 2hzvH1 LYS 64 HD3 0.03 0.06 0.03 -0.04 1.68 1.76 2hzvH1 LYS 64 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2hzvH1 LYS 64 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2hzvH1 ARG 65 H 0.01 0.06 0.18 -0.55 8.46 8.16 2hzvH1 ARG 65 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2hzvH1 ARG 65 HB2 0.00 0.04 0.11 -0.04 1.90 2.02 2hzvH1 ARG 65 HB3 0.00 -0.03 0.10 -0.04 1.80 1.82 2hzvH1 ARG 65 HG2 0.02 -0.16 -0.88 -0.04 1.67 0.61 2hzvH1 ARG 65 HG3 0.01 0.07 -0.05 -0.04 1.67 1.66 2hzvH1 ARG 65 HD2 0.00 -0.10 -0.03 -0.04 3.22 3.05 2hzvH1 ARG 65 HD3 0.00 0.34 0.02 -0.04 3.22 3.54 2hzvH1 ASP 66 H 0.02 0.13 -0.07 -0.55 8.40 7.94 2hzvH1 ASP 66 HA 0.05 0.04 0.29 -0.75 4.63 4.26 2hzvH1 ASP 66 HB2 0.02 0.03 -0.10 -0.04 2.71 2.62 2hzvH1 ASP 66 HB3 0.03 -0.09 0.17 -0.04 2.70 2.77 2hzvH1 LEU 67 H 0.08 0.35 -0.49 -0.55 8.37 7.75 2hzvH1 LEU 67 HA 0.00 0.10 0.53 -0.75 4.35 4.23 2hzvH1 LEU 67 HB2 0.10 0.45 0.09 -0.04 1.64 2.24 2hzvH1 LEU 67 HB3 0.26 -0.14 0.02 -0.04 1.64 1.74 2hzvH1 LEU 67 HG -0.15 -0.10 -0.13 -0.04 1.64 1.22 2hzvH1 LEU 67 HD13 -0.08 -0.03 0.02 -0.04 0.93 0.79 2hzvH1 LEU 67 HD23 0.09 0.00 -0.06 -0.04 0.89 0.89 2hzvH1 ALA 68 H 0.23 0.31 0.01 -0.55 8.40 8.41 2hzvH1 ALA 68 HA 0.23 0.06 0.32 -0.75 4.34 4.19 2hzvH1 ALA 68 HB3 0.29 -0.01 0.08 -0.04 1.41 1.72 2hzvH1 SER 69 H 0.10 0.09 -0.23 -0.55 8.46 7.86 2hzvH1 SER 69 HA 0.07 0.03 0.35 -0.75 4.49 4.18 2hzvH1 SER 69 HB2 0.06 -0.05 0.08 -0.04 3.95 3.99 2hzvH1 SER 69 HB3 0.04 0.12 0.01 -0.04 3.93 4.06 2hzvH1 ARG 70 H 0.03 0.39 -0.40 -0.55 8.46 7.93 2hzvH1 ARG 70 HA 0.01 -0.00 0.58 -0.75 4.34 4.17 2hzvH1 ARG 70 HB2 -0.00 0.05 0.14 -0.04 1.90 2.05 2hzvH1 ARG 70 HB3 -0.02 0.11 0.29 -0.04 1.80 2.13 2hzvH1 ARG 70 HG2 -0.05 0.04 -0.13 -0.04 1.67 1.48 2hzvH1 ARG 70 HG3 -0.02 -0.12 -0.01 -0.04 1.67 1.47 2hzvH1 ARG 70 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2hzvH1 ARG 70 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 2hzvH1 ILE 71 H -0.05 0.89 0.16 -0.55 8.25 8.70 2hzvH1 ILE 71 HA -0.10 0.03 0.28 -0.75 4.18 3.64 2hzvH1 ILE 71 HB -0.08 0.04 0.02 -0.04 1.89 1.83 2hzvH1 ILE 71 HG12 -0.24 0.01 0.01 -0.04 1.49 1.23 2hzvH1 ILE 71 HG13 -0.25 0.26 0.00 -0.04 1.21 1.18 2hzvH1 ILE 71 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 2hzvH1 ILE 71 HD13 -0.73 -0.02 -0.16 -0.04 0.88 -0.08 2hzvH1 VAL 72 H 0.06 0.35 -0.55 -0.55 8.24 7.56 2hzvH1 VAL 72 HA 0.17 0.01 0.40 -0.75 4.13 3.95 2hzvH1 VAL 72 HB 0.11 0.09 0.08 -0.04 2.12 2.36 2hzvH1 VAL 72 HG13 0.29 -0.02 -0.04 -0.04 0.97 1.15 2hzvH1 VAL 72 HG23 0.12 0.11 0.01 -0.04 0.95 1.16 2hzvH1 SER 73 H 0.08 0.39 0.01 -0.55 8.46 8.40 2hzvH1 SER 73 HA 0.15 -0.03 0.35 -0.75 4.49 4.21 2hzvH1 SER 73 HB2 0.04 0.13 0.23 -0.04 3.95 4.32 2hzvH1 SER 73 HB3 0.07 -0.05 -0.02 -0.04 3.93 3.89 2hzvH1 THR 74 H 0.04 0.62 -0.14 -0.55 8.28 8.26 2hzvH1 THR 74 HA 0.04 -0.04 0.29 -0.75 4.39 3.93 2hzvH1 THR 74 HB -0.08 0.17 0.02 -0.04 4.32 4.39 2hzvH1 THR 74 HG23 -0.19 0.01 -0.17 -0.04 1.22 0.83 2hzvH1 GLN 75 H 0.11 0.47 -0.47 -0.55 8.47 8.03 2hzvH1 GLN 75 HA 0.47 0.01 0.49 -0.75 4.36 4.57 2hzvH1 GLN 75 HB2 0.14 0.13 0.20 -0.04 2.15 2.58 2hzvH1 GLN 75 HB3 0.21 -0.09 -0.07 -0.04 2.02 2.03 2hzvH1 GLN 75 HG2 0.26 -0.06 -0.09 -0.04 2.40 2.46 2hzvH1 GLN 75 HG3 -0.01 0.21 -0.02 -0.04 2.39 2.53 2hzvH1 GLN 75 HE21 0.23 -0.08 -0.15 -0.04 6.97 6.92 2hzvH1 GLN 75 HE22 0.07 0.04 -0.14 -0.04 7.69 7.62 2hzvH1 HIS 76 H 0.27 0.80 0.16 -0.55 8.41 9.10 2hzvH1 HIS 76 HA 0.20 -0.05 0.33 -0.75 4.63 4.35 2hzvH1 HIS 76 HB2 0.10 0.06 0.12 -0.04 3.26 3.49 2hzvH1 HIS 76 HB3 0.06 -0.05 0.04 -0.04 3.20 3.20 2hzvH1 HIS 76 HD2 -0.10 -0.01 0.05 -0.04 6.97 6.85 2hzvH1 HIS 76 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.71 2hzvH1 HIS 77 H 0.33 0.52 -0.70 -0.55 8.41 8.02 2hzvH1 HIS 77 HA 0.07 -0.02 0.44 -0.75 4.63 4.37 2hzvH1 HIS 77 HB2 0.05 0.13 0.03 -0.04 3.26 3.44 2hzvH1 HIS 77 HB3 -0.20 0.03 0.02 -0.04 3.20 3.00 2hzvH1 HIS 77 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.89 2hzvH1 HIS 77 HE1 -0.07 -0.04 -0.01 -0.04 7.75 7.60 2hzvH1 HIS 78 H 0.45 0.52 -0.08 -0.55 8.41 8.75 2hzvH1 HIS 78 HA 0.03 0.15 0.88 -0.75 4.63 4.94 2hzvH1 HIS 78 HB2 0.19 0.04 0.16 -0.04 3.26 3.62 2hzvH1 HIS 78 HB3 0.03 -0.09 0.15 -0.04 3.20 3.25 2hzvH1 HIS 78 HD2 0.12 -0.05 -0.01 -0.04 6.97 6.99 2hzvH1 HIS 78 HE1 0.10 0.01 0.00 -0.04 7.75 7.82 2hzvH1 HIS 79 H 0.20 0.46 -0.55 -0.55 8.41 7.97 2hzvH1 HIS 79 HA 0.00 0.04 0.30 -0.75 4.63 4.21 2hzvH1 HIS 79 HB2 -0.06 -0.03 0.14 -0.04 3.26 3.27 2hzvH1 HIS 79 HB3 -0.01 0.06 0.16 -0.04 3.20 3.37 2hzvH1 HIS 79 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.82 2hzvH1 HIS 79 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 2hzvH1 ASP 80 H -0.22 0.08 -0.80 -0.55 8.40 6.91 2hzvH1 ASP 80 HA -0.12 0.17 0.68 -0.75 4.63 4.60 2hzvH1 ASP 80 HB2 -0.13 -0.01 0.03 -0.04 2.71 2.56 2hzvH1 ASP 80 HB3 -0.12 -0.01 0.15 -0.04 2.70 2.68 2hzvH1 LEU 81 H -0.07 0.25 -0.23 -0.55 8.37 7.77 2hzvH1 LEU 81 HA -0.11 0.32 1.00 -0.75 4.35 4.81 2hzvH1 LEU 81 HB2 -0.06 -0.07 -0.05 -0.04 1.64 1.42 2hzvH1 LEU 81 HB3 -0.34 0.05 0.02 -0.04 1.64 1.32 2hzvH1 LEU 81 HG -0.24 -0.10 0.02 -0.04 1.64 1.28 2hzvH1 LEU 81 HD13 -0.08 0.03 0.12 -0.04 0.93 0.96 2hzvH1 LEU 81 HD23 -0.19 -0.04 -0.15 -0.04 0.89 0.47 2hzvH1 SER 82 H -0.07 0.10 -0.04 -0.55 8.46 7.91 2hzvH1 SER 82 HA -0.11 0.13 0.99 -0.75 4.49 4.75 2hzvH1 SER 82 HB2 -0.05 -0.00 -0.06 -0.04 3.95 3.80 2hzvH1 SER 82 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 2hzvH1 VAL 83 H 0.02 0.52 0.33 -0.55 8.24 8.56 2hzvH1 VAL 83 HA 0.04 0.08 0.49 -0.75 4.13 3.99 2hzvH1 VAL 83 HB 0.02 0.02 0.13 -0.04 2.12 2.25 2hzvH1 VAL 83 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.77 2hzvH1 VAL 83 HG23 0.16 -0.01 -0.12 -0.04 0.95 0.94 2hzvH1 ALA 84 H 0.03 0.44 0.31 -0.55 8.40 8.63 2hzvH1 ALA 84 HA 0.03 0.10 0.40 -0.75 4.34 4.12 2hzvH1 ALA 84 HB3 0.01 0.04 -0.03 -0.04 1.41 1.40 2hzvH1 THR 85 H 0.04 0.33 0.21 -0.55 8.28 8.31 2hzvH1 THR 85 HA 0.05 0.21 0.98 -0.75 4.39 4.87 2hzvH1 THR 85 HB 0.10 0.02 -0.06 -0.04 4.32 4.34 2hzvH1 THR 85 HG23 0.12 0.02 -0.27 -0.04 1.22 1.05 2hzvH1 LEU 86 H 0.00 0.77 0.37 -0.55 8.37 8.97 2hzvH1 LEU 86 HA 0.02 0.11 0.97 -0.75 4.35 4.69 2hzvH1 LEU 86 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.58 2hzvH1 LEU 86 HB3 -0.02 0.02 0.18 -0.04 1.64 1.77 2hzvH1 LEU 86 HG -0.03 0.05 -0.31 -0.04 1.64 1.31 2hzvH1 LEU 86 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 2hzvH1 LEU 86 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2hzvH1 HIS 87 H 0.07 0.16 0.20 -0.55 8.41 8.30 2hzvH1 HIS 87 HA -0.08 0.24 0.80 -0.75 4.63 4.85 2hzvH1 HIS 87 HB2 0.01 0.01 -0.06 -0.04 3.26 3.19 2hzvH1 HIS 87 HB3 -0.10 0.00 0.04 -0.04 3.20 3.10 2hzvH1 HIS 87 HD2 -0.31 -0.09 -0.30 -0.04 6.97 6.22 2hzvH1 HIS 87 HE1 0.18 0.00 -0.10 -0.04 7.75 7.79 2hzvH1 VAL 88 H -0.01 0.25 0.09 -0.55 8.24 8.02 2hzvH1 VAL 88 HA -0.13 0.12 0.72 -0.75 4.13 4.09 2hzvH1 VAL 88 HB -0.06 0.06 0.15 -0.04 2.12 2.22 2hzvH1 VAL 88 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.67 2hzvH1 VAL 88 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 2hzvH1 HIS 89 H -0.46 0.18 0.06 -0.55 8.41 7.65 2hzvH1 HIS 89 HA 0.07 0.03 0.62 -0.75 4.63 4.59 2hzvH1 HIS 89 HB2 -0.06 0.01 0.19 -0.04 3.26 3.36 2hzvH1 HIS 89 HB3 -0.08 0.10 0.08 -0.04 3.20 3.26 2hzvH1 HIS 89 HD2 -0.13 0.02 0.03 -0.04 6.97 6.84 2hzvH1 HIS 89 HE1 -1.21 0.01 -0.06 -0.04 7.75 6.45 2hzvH1 ILE 90 H 0.06 0.21 0.33 -0.55 8.25 8.30 2hzvH1 ILE 90 HA 0.02 0.16 0.59 -0.75 4.18 4.20 2hzvH1 ILE 90 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 2hzvH1 ILE 90 HG12 0.01 0.06 -0.10 -0.04 1.49 1.42 2hzvH1 ILE 90 HG13 0.01 -0.10 -0.30 -0.04 1.21 0.78 2hzvH1 ILE 90 HG23 -0.02 0.06 -0.02 -0.04 0.93 0.91 2hzvH1 ILE 90 HD13 -0.03 -0.00 -0.22 -0.04 0.88 0.59 2hzvH1 ASN 91 H 0.04 0.31 -0.16 -0.55 8.53 8.18 2hzvH1 ASN 91 HA 0.03 0.10 0.23 -0.75 4.76 4.36 2hzvH1 ASN 91 HB2 0.10 -0.12 0.25 -0.04 2.88 3.07 2hzvH1 ASN 91 HB3 0.05 0.45 0.46 -0.04 2.79 3.71 2hzvH1 ASN 91 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.87 2hzvH1 ASN 91 HD22 0.03 0.24 -0.15 -0.04 7.74 7.83 2hzvH1 HIS 92 H 0.27 0.15 0.14 -0.55 8.41 8.43 2hzvH1 HIS 92 HA 0.03 0.12 0.36 -0.75 4.63 4.38 2hzvH1 HIS 92 HB2 0.02 -0.06 0.16 -0.04 3.26 3.35 2hzvH1 HIS 92 HB3 0.04 0.04 0.03 -0.04 3.20 3.26 2hzvH1 HIS 92 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 2hzvH1 HIS 92 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2hzvH1 ASP 93 H 0.13 -0.03 -0.17 -0.55 8.40 7.78 2hzvH1 ASP 93 HA 0.13 0.25 0.96 -0.75 4.63 5.22 2hzvH1 ASP 93 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 2hzvH1 ASP 93 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.63 2hzvH1 ASP 94 H 0.07 -0.01 -0.06 -0.55 8.40 7.85 2hzvH1 ASP 94 HA -0.01 0.20 0.79 -0.75 4.63 4.87 2hzvH1 ASP 94 HB2 0.03 0.01 -0.04 -0.04 2.71 2.66 2hzvH1 ASP 94 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2hzvH1 CYS 95 H -0.19 0.36 0.35 -0.55 8.50 8.48 2hzvH1 CYS 95 HA -0.03 0.04 0.93 -0.75 4.58 4.76 2hzvH1 CYS 95 HB2 -0.83 0.12 0.06 -0.04 2.97 2.27 2hzvH1 CYS 95 HB3 -0.54 -0.01 -0.09 -0.04 2.97 2.29 2hzvH1 LEU 96 H -0.18 0.34 0.17 -0.55 8.37 8.15 2hzvH1 LEU 96 HA -0.16 0.27 1.08 -0.75 4.35 4.79 2hzvH1 LEU 96 HB2 -0.08 -0.05 -0.01 -0.04 1.64 1.45 2hzvH1 LEU 96 HB3 -0.10 0.06 0.25 -0.04 1.64 1.81 2hzvH1 LEU 96 HG -0.14 0.03 -0.34 -0.04 1.64 1.15 2hzvH1 LEU 96 HD13 -0.11 0.05 -0.10 -0.04 0.93 0.73 2hzvH1 LEU 96 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2hzvH1 GLU 97 H -0.43 0.57 0.26 -0.55 8.60 8.46 2hzvH1 GLU 97 HA -0.26 0.22 0.91 -0.75 4.29 4.41 2hzvH1 GLU 97 HB2 -0.79 0.07 -0.01 -0.04 2.09 1.31 2hzvH1 GLU 97 HB3 -0.23 -0.01 -0.10 -0.04 1.99 1.61 2hzvH1 GLU 97 HG2 -0.11 -0.03 -0.17 -0.04 2.34 1.98 2hzvH1 GLU 97 HG3 -0.22 -0.09 -0.21 -0.04 2.34 1.79 2hzvH1 ILE 98 H -0.11 0.28 0.13 -0.55 8.25 8.00 2hzvH1 ILE 98 HA -0.08 0.18 0.80 -0.75 4.18 4.33 2hzvH1 ILE 98 HB -0.06 -0.02 0.17 -0.04 1.89 1.95 2hzvH1 ILE 98 HG12 -0.08 0.00 -0.03 -0.04 1.49 1.34 2hzvH1 ILE 98 HG13 -0.13 0.04 -0.80 -0.04 1.21 0.27 2hzvH1 ILE 98 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.65 2hzvH1 ILE 98 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.66 2hzvH1 ALA 99 H 0.12 0.91 0.28 -0.55 8.40 9.17 2hzvH1 ALA 99 HA 0.08 0.12 1.26 -0.75 4.34 5.05 2hzvH1 ALA 99 HB3 0.24 0.00 0.02 -0.04 1.41 1.64 2hzvH1 VAL 100 H 0.04 0.67 0.44 -0.55 8.24 8.84 2hzvH1 VAL 100 HA 0.03 0.24 1.05 -0.75 4.13 4.70 2hzvH1 VAL 100 HB -0.01 -0.08 0.22 -0.04 2.12 2.22 2hzvH1 VAL 100 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.83 2hzvH1 VAL 100 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.81 2hzvH1 LEU 101 H 0.08 0.74 0.47 -0.55 8.37 9.11 2hzvH1 LEU 101 HA -0.03 0.20 1.20 -0.75 4.35 4.96 2hzvH1 LEU 101 HB2 -0.02 -0.12 0.01 -0.04 1.64 1.46 2hzvH1 LEU 101 HB3 -0.19 0.11 0.06 -0.04 1.64 1.57 2hzvH1 LEU 101 HG 0.06 0.01 -0.29 -0.04 1.64 1.38 2hzvH1 LEU 101 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2hzvH1 LEU 101 HD23 -0.18 0.07 -0.30 -0.04 0.89 0.44 2hzvH1 LYS 102 H -0.06 0.74 0.31 -0.55 8.42 8.86 2hzvH1 LYS 102 HA -0.15 0.32 1.01 -0.75 4.32 4.74 2hzvH1 LYS 102 HB2 0.34 -0.01 -0.10 -0.04 1.87 2.06 2hzvH1 LYS 102 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 2hzvH1 LYS 102 HG2 -0.21 -0.02 -0.24 -0.04 1.46 0.95 2hzvH1 LYS 102 HG3 -0.78 0.08 0.09 -0.04 1.46 0.80 2hzvH1 LYS 102 HD2 0.25 -0.02 -0.05 -0.04 1.69 1.83 2hzvH1 LYS 102 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 2hzvH1 LYS 102 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.79 2hzvH1 LYS 102 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.69 2hzvH1 GLY 103 H -0.21 0.37 0.33 -0.55 8.43 8.38 2hzvH1 GLY 103 HA2 -0.12 0.05 0.36 -0.51 4.01 3.79 2hzvH1 GLY 103 HA3 -0.10 0.18 0.87 -0.51 4.01 4.45 2hzvH1 ASP 104 H -0.06 0.18 0.12 -0.55 8.40 8.09 2hzvH1 ASP 104 HA -0.05 0.25 0.34 -0.75 4.63 4.41 2hzvH1 ASP 104 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 2hzvH1 ASP 104 HB3 -0.02 -0.10 0.06 -0.04 2.70 2.60 2hzvH1 GLY 106 HA2 -0.38 0.04 0.16 -0.51 4.01 3.31 2hzvH1 GLY 106 HA3 -0.59 -0.08 0.08 -0.51 4.01 2.92 2hzvH1 ASP 107 H -0.16 0.13 -0.34 -0.55 8.40 7.48 2hzvH1 ASP 107 HA 0.14 -0.01 0.35 -0.75 4.63 4.36 2hzvH1 ASP 107 HB2 -0.04 0.05 0.11 -0.04 2.71 2.79 2hzvH1 ASP 107 HB3 0.06 0.01 0.04 -0.04 2.70 2.77 2hzvH1 VAL 108 H -0.11 0.59 -0.15 -0.55 8.24 8.02 2hzvH1 VAL 108 HA -0.10 0.03 0.22 -0.75 4.13 3.53 2hzvH1 VAL 108 HB -0.08 -0.00 -0.25 -0.04 2.12 1.75 2hzvH1 VAL 108 HG13 -0.01 -0.00 -0.31 -0.04 0.97 0.61 2hzvH1 VAL 108 HG23 -0.10 0.03 -0.25 -0.04 0.95 0.59 2hzvH1 GLN 109 H -0.12 0.16 -0.25 -0.55 8.47 7.72 2hzvH1 GLN 109 HA -0.04 -0.03 0.26 -0.75 4.36 3.80 2hzvH1 GLN 109 HB2 -0.24 0.17 0.17 -0.04 2.15 2.21 2hzvH1 GLN 109 HB3 -0.22 0.01 -0.02 -0.04 2.02 1.75 2hzvH1 GLN 109 HG2 -0.07 0.03 0.04 -0.04 2.40 2.36 2hzvH1 GLN 109 HG3 -0.10 -0.51 0.20 -0.04 2.39 1.94 2hzvH1 GLN 109 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.91 2hzvH1 GLN 109 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.57 2hzvH1 HIS 110 H -0.21 0.41 -0.31 -0.55 8.41 7.75 2hzvH1 HIS 110 HA -0.00 -0.04 0.34 -0.75 4.63 4.17 2hzvH1 HIS 110 HB2 -0.01 0.21 0.27 -0.04 3.26 3.70 2hzvH1 HIS 110 HB3 0.03 -0.03 0.04 -0.04 3.20 3.19 2hzvH1 HIS 110 HD2 0.01 -0.07 -0.12 -0.04 6.97 6.74 2hzvH1 HIS 110 HE1 0.14 -0.01 -0.02 -0.04 7.75 7.82 2hzvH1 PHE 111 H 0.14 0.51 0.12 -0.55 8.34 8.55 2hzvH1 PHE 111 HA -0.22 -0.03 0.32 -0.75 4.62 3.94 2hzvH1 PHE 111 HB2 -0.47 -0.04 0.08 -0.04 3.15 2.68 2hzvH1 PHE 111 HB3 -0.15 0.12 0.12 -0.04 3.06 3.12 2hzvH1 PHE 111 HD2 -0.24 0.01 -0.16 -0.04 7.28 6.85 2hzvH1 PHE 111 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.27 2hzvH1 PHE 111 HZ 0.03 -0.03 -0.13 -0.04 7.32 7.14 2hzvH1 ALA 112 H 0.18 0.79 -0.32 -0.55 8.40 8.50 2hzvH1 ALA 112 HA 0.01 -0.05 0.33 -0.75 4.34 3.87 2hzvH1 ALA 112 HB3 0.06 0.01 -0.00 -0.04 1.41 1.44 2hzvH1 ASP 113 H -0.01 0.81 0.14 -0.55 8.40 8.79 2hzvH1 ASP 113 HA -0.06 -0.09 0.47 -0.75 4.63 4.20 2hzvH1 ASP 113 HB2 0.02 0.13 0.14 -0.04 2.71 2.96 2hzvH1 ASP 113 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.60 2hzvH1 ASP 114 H -0.09 0.54 -0.31 -0.55 8.40 7.99 2hzvH1 ASP 114 HA -0.08 -0.02 0.34 -0.75 4.63 4.11 2hzvH1 ASP 114 HB2 -0.22 0.19 0.06 -0.04 2.71 2.70 2hzvH1 ASP 114 HB3 -0.13 -0.06 0.05 -0.04 2.70 2.52 2hzvH1 VAL 115 H -0.22 0.30 -0.88 -0.55 8.24 6.90 2hzvH1 VAL 115 HA -0.27 0.13 0.85 -0.75 4.13 4.08 2hzvH1 VAL 115 HB -0.42 0.03 0.18 -0.04 2.12 1.87 2hzvH1 VAL 115 HG13 -0.78 -0.02 -0.18 -0.04 0.97 -0.05 2hzvH1 VAL 115 HG23 -0.55 0.06 -0.15 -0.04 0.95 0.27 2hzvH1 ILE 116 H -0.22 0.49 0.20 -0.55 8.25 8.17 2hzvH1 ILE 116 HA -0.13 0.04 0.31 -0.75 4.18 3.64 2hzvH1 ILE 116 HB -0.06 -0.02 0.04 -0.04 1.89 1.80 2hzvH1 ILE 116 HG12 -0.08 -0.06 0.06 -0.04 1.49 1.37 2hzvH1 ILE 116 HG13 -0.11 0.43 0.10 -0.04 1.21 1.59 2hzvH1 ILE 116 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2hzvH1 ILE 116 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 2hzvH1 ALA 117 H -0.08 0.29 -0.27 -0.55 8.40 7.79 2hzvH1 ALA 117 HA -0.04 -0.04 0.38 -0.75 4.34 3.89 2hzvH1 ALA 117 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 2hzvH1 GLN 118 H -0.09 0.33 -0.24 -0.55 8.47 7.93 2hzvH1 GLN 118 HA -0.04 -0.12 0.26 -0.75 4.36 3.70 2hzvH1 GLN 118 HB2 -0.08 0.05 -0.13 -0.04 2.15 1.95 2hzvH1 GLN 118 HB3 -0.05 -0.03 -0.11 -0.04 2.02 1.80 2hzvH1 GLN 118 HG2 -0.10 -0.02 0.01 -0.04 2.40 2.25 2hzvH1 GLN 118 HG3 -0.14 0.01 0.07 -0.04 2.39 2.28 2hzvH1 GLN 118 HE21 -0.06 -0.09 -0.00 -0.04 6.97 6.77 2hzvH1 GLN 118 HE22 -0.11 0.15 0.05 -0.04 7.69 7.74 2hzvH1 ARG 119 H -0.02 0.07 0.12 -0.55 8.46 8.07 2hzvH1 ARG 119 HA -0.01 0.05 0.58 -0.75 4.34 4.21 2hzvH1 ARG 119 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 2hzvH1 ARG 119 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.92 2hzvH1 ARG 119 HG2 0.00 -0.05 -0.13 -0.04 1.67 1.45 2hzvH1 ARG 119 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.66 2hzvH1 ARG 119 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2hzvH1 ARG 119 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2hzvH1 GLY 120 H 0.01 0.09 0.18 -0.55 8.43 8.16 2hzvH1 GLY 120 HA2 0.04 -0.11 0.33 -0.51 4.01 3.76 2hzvH1 GLY 120 HA3 0.05 0.15 0.75 -0.51 4.01 4.45 2hzvH1 VAL 121 H 0.03 0.12 -0.07 -0.55 8.24 7.76 2hzvH1 VAL 121 HA 0.21 0.15 0.77 -0.75 4.13 4.51 2hzvH1 VAL 121 HB -0.02 0.28 -0.01 -0.04 2.12 2.33 2hzvH1 VAL 121 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 2hzvH1 VAL 121 HG23 -0.02 -0.04 -0.42 -0.04 0.95 0.43 2hzvH1 ARG 122 H 0.08 -0.03 -0.01 -0.55 8.46 7.95 2hzvH1 ARG 122 HA -0.09 0.16 0.63 -0.75 4.34 4.27 2hzvH1 ARG 122 HB2 -0.21 0.01 0.01 -0.04 1.90 1.66 2hzvH1 ARG 122 HB3 -0.46 -0.00 0.15 -0.04 1.80 1.44 2hzvH1 ARG 122 HG2 -0.08 0.01 0.05 -0.04 1.67 1.62 2hzvH1 ARG 122 HG3 -0.02 -0.13 0.05 -0.04 1.67 1.52 2hzvH1 ARG 122 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2hzvH1 ARG 122 HD3 0.07 -0.01 -0.08 -0.04 3.22 3.16 2hzvH1 HIS 123 H -0.28 0.10 0.20 -0.55 8.41 7.89 2hzvH1 HIS 123 HA 0.06 0.04 0.39 -0.75 4.63 4.37 2hzvH1 HIS 123 HB2 0.08 0.06 0.09 -0.04 3.26 3.45 2hzvH1 HIS 123 HB3 0.07 0.04 0.17 -0.04 3.20 3.44 2hzvH1 HIS 123 HD2 0.06 0.02 -0.24 -0.04 6.97 6.76 2hzvH1 HIS 123 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2hzvH1 GLY 124 H 0.08 0.07 -0.20 -0.55 8.43 7.83 2hzvH1 GLY 124 HA2 0.21 0.13 0.46 -0.51 4.01 4.30 2hzvH1 GLY 124 HA3 0.07 -0.02 0.32 -0.51 4.01 3.87 2hzvH1 HIS 125 H 0.21 0.19 0.22 -0.55 8.41 8.48 2hzvH1 HIS 125 HA 0.05 -0.01 0.51 -0.75 4.63 4.42 2hzvH1 HIS 125 HB2 0.07 0.22 -0.05 -0.04 3.26 3.46 2hzvH1 HIS 125 HB3 0.08 0.01 0.06 -0.04 3.20 3.30 2hzvH1 HIS 125 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.94 2hzvH1 HIS 125 HE1 0.02 -0.02 -0.16 -0.04 7.75 7.54 2hzvH1 LEU 126 H 0.09 0.22 0.13 -0.55 8.37 8.25 2hzvH1 LEU 126 HA 0.19 0.17 0.91 -0.75 4.35 4.86 2hzvH1 LEU 126 HB2 0.08 -0.02 -0.06 -0.04 1.64 1.60 2hzvH1 LEU 126 HB3 0.05 0.03 0.09 -0.04 1.64 1.78 2hzvH1 LEU 126 HG 0.07 0.04 -0.50 -0.04 1.64 1.20 2hzvH1 LEU 126 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.79 2hzvH1 LEU 126 HD23 0.01 0.00 -0.16 -0.04 0.89 0.71 2hzvH1 GLN 127 H 0.13 0.30 0.13 -0.55 8.47 8.49 2hzvH1 GLN 127 HA 0.16 0.17 0.87 -0.75 4.36 4.80 2hzvH1 GLN 127 HB2 0.03 0.05 0.04 -0.04 2.15 2.23 2hzvH1 GLN 127 HB3 0.04 -0.07 0.14 -0.04 2.02 2.08 2hzvH1 GLN 127 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 2hzvH1 GLN 127 HG3 0.05 0.10 -0.03 -0.04 2.39 2.46 2hzvH1 GLN 127 HE21 0.08 0.00 0.07 -0.04 6.97 7.08 2hzvH1 GLN 127 HE22 0.06 0.10 0.12 -0.04 7.69 7.93 2hzvH1 CYS 128 H 0.06 0.22 0.18 -0.55 8.50 8.41 2hzvH1 CYS 128 HA 0.05 0.19 1.11 -0.75 4.58 5.17 2hzvH1 CYS 128 HB2 0.02 0.03 0.04 -0.04 2.97 3.02 2hzvH1 CYS 128 HB3 0.02 -0.01 -0.00 -0.04 2.97 2.93 2hzvH1 LEU 129 H 0.05 0.48 0.15 -0.55 8.37 8.50 2hzvH1 LEU 129 HA 0.04 0.16 0.69 -0.75 4.35 4.48 2hzvH1 LEU 129 HB2 0.12 -0.04 0.12 -0.04 1.64 1.81 2hzvH1 LEU 129 HB3 0.08 0.01 0.08 -0.04 1.64 1.77 2hzvH1 LEU 129 HG 0.05 -0.09 -0.61 -0.04 1.64 0.95 2hzvH1 LEU 129 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 2hzvH1 LEU 129 HD23 0.03 0.06 0.08 -0.04 0.89 1.02 2hzvH1 PRO 130 HA -0.02 0.04 0.57 -0.51 4.44 4.51 2hzvH1 PRO 130 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 2hzvH1 PRO 130 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 2hzvH1 PRO 130 HG2 0.00 0.08 0.08 -0.04 2.03 2.16 2hzvH1 PRO 130 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2hzvH1 PRO 130 HD2 0.02 0.17 0.10 -0.04 3.68 3.93 2hzvH1 PRO 130 HD3 0.01 0.05 -0.10 -0.04 3.65 3.57 2hzvH1 LYS 131 H -0.04 0.37 0.26 -0.55 8.42 8.46 2hzvH1 LYS 131 HA 0.00 0.10 0.24 -0.75 4.32 3.91