============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 -13.478 -10.937 -4.702 -99.200 -91.000 HIS 38 0.900 -0.242 6.221 7.689 -99.200 -91.000 PHE 41 1.000 -2.515 -5.000 2.158 -99.200 -91.000 PHE 51 1.000 0.889 -18.749 -3.923 -99.200 -91.000 TYR 52 0.840 -2.208 -13.944 -2.728 -99.200 -91.000 TYR 77 0.840 -0.247 13.198 -10.354 -99.200 -91.000 HIS 103 0.900 17.804 -16.668 -6.021 -99.200 -91.000 HIS 104 0.900 14.687 -11.513 -10.156 -99.200 -91.000 HIS 105 0.900 18.437 -11.761 -2.005 -99.200 -91.000 HIS 106 0.900 18.505 -3.728 -7.139 -99.200 -91.000 HIS 107 0.900 10.392 -4.785 -6.053 -99.200 -91.000 HIS 108 0.900 12.381 -0.734 -2.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvaA9 MET 1 HA -0.01 -0.10 0.27 -0.75 4.52 3.93 2jvaA9 MET 1 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.05 2jvaA9 MET 1 HB3 -0.08 -0.01 -0.01 -0.04 2.03 1.89 2jvaA9 MET 1 HG2 -0.06 -0.00 -0.43 -0.04 2.63 2.10 2jvaA9 MET 1 HG3 -0.04 -0.01 -0.11 -0.04 2.56 2.36 2jvaA9 MET 1 HE3 -0.12 -0.00 -0.04 -0.04 2.10 1.90 2jvaA9 LEU 2 H 0.01 0.58 0.16 -0.55 8.37 8.58 2jvaA9 LEU 2 HA -0.00 0.16 0.83 -0.75 4.35 4.59 2jvaA9 LEU 2 HB2 0.01 0.02 0.00 -0.04 1.64 1.63 2jvaA9 LEU 2 HB3 0.03 -0.07 0.20 -0.04 1.64 1.75 2jvaA9 LEU 2 HG -0.02 -0.03 -0.25 -0.04 1.64 1.31 2jvaA9 LEU 2 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 2jvaA9 LEU 2 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2jvaA9 VAL 3 H 0.01 0.30 0.08 -0.55 8.24 8.08 2jvaA9 VAL 3 HA 0.20 0.11 0.83 -0.75 4.13 4.52 2jvaA9 VAL 3 HB 0.03 -0.01 0.13 -0.04 2.12 2.24 2jvaA9 VAL 3 HG13 0.16 0.02 -0.18 -0.04 0.97 0.93 2jvaA9 VAL 3 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 2jvaA9 ILE 4 H 0.07 0.41 0.28 -0.55 8.25 8.45 2jvaA9 ILE 4 HA 0.01 0.15 0.75 -0.75 4.18 4.34 2jvaA9 ILE 4 HB -0.01 -0.01 0.01 -0.04 1.89 1.83 2jvaA9 ILE 4 HG12 -0.03 0.00 -0.14 -0.04 1.49 1.28 2jvaA9 ILE 4 HG13 -0.01 0.06 -0.20 -0.04 1.21 1.02 2jvaA9 ILE 4 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.84 2jvaA9 ILE 4 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 2jvaA9 SER 5 H 0.01 0.53 0.29 -0.55 8.46 8.74 2jvaA9 SER 5 HA 0.02 0.20 0.61 -0.75 4.49 4.56 2jvaA9 SER 5 HB2 0.03 0.15 -0.20 -0.04 3.95 3.90 2jvaA9 SER 5 HB3 -0.01 -0.07 -0.02 -0.04 3.93 3.79 2jvaA9 ASN 6 H -0.01 0.18 0.14 -0.55 8.53 8.29 2jvaA9 ASN 6 HA 0.04 0.12 0.33 -0.75 4.76 4.50 2jvaA9 ASN 6 HB2 -0.02 -0.03 0.12 -0.04 2.88 2.91 2jvaA9 ASN 6 HB3 0.01 0.05 0.05 -0.04 2.79 2.86 2jvaA9 ASN 6 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 2jvaA9 ASN 6 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2jvaA9 ASN 7 H -0.07 0.03 -0.15 -0.55 8.53 7.80 2jvaA9 ASN 7 HA -0.16 0.23 0.69 -0.75 4.76 4.77 2jvaA9 ASN 7 HB2 -0.05 -0.04 0.00 -0.04 2.88 2.75 2jvaA9 ASN 7 HB3 -0.06 0.00 0.02 -0.04 2.79 2.71 2jvaA9 ASN 7 HD21 -0.04 -0.01 0.06 -0.04 7.03 7.00 2jvaA9 ASN 7 HD22 -0.03 0.00 0.07 -0.04 7.74 7.74 2jvaA9 VAL 8 H -0.24 0.25 -0.61 -0.55 8.24 7.09 2jvaA9 VAL 8 HA -0.16 0.23 0.98 -0.75 4.13 4.43 2jvaA9 VAL 8 HB -0.04 -0.14 0.06 -0.04 2.12 1.96 2jvaA9 VAL 8 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.69 2jvaA9 VAL 8 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 2jvaA9 HIS 9 H -0.10 0.29 0.17 -0.55 8.41 8.22 2jvaA9 HIS 9 HA -0.02 0.21 0.97 -0.75 4.63 5.04 2jvaA9 HIS 9 HB2 -0.01 -0.01 -0.06 -0.04 3.26 3.14 2jvaA9 HIS 9 HB3 -0.01 -0.01 -0.07 -0.04 3.20 3.07 2jvaA9 HIS 9 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 2jvaA9 HIS 9 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 2jvaA9 LEU 10 H 0.09 0.59 0.25 -0.55 8.37 8.76 2jvaA9 LEU 10 HA 0.05 0.23 0.95 -0.75 4.35 4.83 2jvaA9 LEU 10 HB2 0.06 -0.01 0.11 -0.04 1.64 1.76 2jvaA9 LEU 10 HB3 0.12 0.05 -0.02 -0.04 1.64 1.75 2jvaA9 LEU 10 HG -0.00 -0.03 -0.32 -0.04 1.64 1.24 2jvaA9 LEU 10 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.93 2jvaA9 LEU 10 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 2jvaA9 PRO 11 HA 0.02 0.07 0.54 -0.51 4.44 4.55 2jvaA9 PRO 11 HB2 0.01 -0.09 0.04 -0.04 2.28 2.20 2jvaA9 PRO 11 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2jvaA9 PRO 11 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 2jvaA9 PRO 11 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2jvaA9 PRO 11 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 2jvaA9 PRO 11 HD3 0.03 0.27 0.25 -0.04 3.65 4.16 2jvaA9 ASP 12 H 0.01 0.20 0.24 -0.55 8.40 8.30 2jvaA9 ASP 12 HA 0.03 0.12 0.37 -0.75 4.63 4.39 2jvaA9 ASP 12 HB2 0.01 -0.06 0.14 -0.04 2.71 2.75 2jvaA9 ASP 12 HB3 0.01 0.05 0.07 -0.04 2.70 2.78 2jvaA9 ALA 13 H 0.01 0.04 -0.15 -0.55 8.40 7.75 2jvaA9 ALA 13 HA 0.01 0.11 0.36 -0.75 4.34 4.06 2jvaA9 ALA 13 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2jvaA9 GLU 14 H 0.02 0.29 -0.59 -0.55 8.60 7.77 2jvaA9 GLU 14 HA -0.03 0.11 0.51 -0.75 4.29 4.12 2jvaA9 GLU 14 HB2 -0.00 0.11 0.07 -0.04 2.09 2.23 2jvaA9 GLU 14 HB3 -0.10 -0.03 0.15 -0.04 1.99 1.97 2jvaA9 GLU 14 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.24 2jvaA9 GLU 14 HG3 -0.01 -0.11 -0.00 -0.04 2.34 2.18 2jvaA9 ILE 15 H 0.04 0.45 -0.52 -0.55 8.25 7.66 2jvaA9 ILE 15 HA 0.11 0.15 1.02 -0.75 4.18 4.71 2jvaA9 ILE 15 HB 0.06 0.08 0.15 -0.04 1.89 2.14 2jvaA9 ILE 15 HG12 0.34 0.00 -0.14 -0.04 1.49 1.66 2jvaA9 ILE 15 HG13 0.13 0.05 -0.22 -0.04 1.21 1.12 2jvaA9 ILE 15 HG23 0.08 -0.03 -0.16 -0.04 0.93 0.78 2jvaA9 ILE 15 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 2jvaA9 GLU 16 H 0.04 0.63 0.25 -0.55 8.60 8.97 2jvaA9 GLU 16 HA 0.03 0.15 0.78 -0.75 4.29 4.50 2jvaA9 GLU 16 HB2 0.03 0.05 0.01 -0.04 2.09 2.14 2jvaA9 GLU 16 HB3 0.02 0.06 0.28 -0.04 1.99 2.30 2jvaA9 GLU 16 HG2 0.11 -0.03 -0.05 -0.04 2.34 2.33 2jvaA9 GLU 16 HG3 0.09 -0.06 -0.25 -0.04 2.34 2.08 2jvaA9 LEU 17 H 0.03 0.27 0.16 -0.55 8.37 8.28 2jvaA9 LEU 17 HA 0.01 0.21 1.04 -0.75 4.35 4.86 2jvaA9 LEU 17 HB2 0.02 0.00 0.17 -0.04 1.64 1.79 2jvaA9 LEU 17 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.60 2jvaA9 LEU 17 HG 0.00 0.00 -0.11 -0.04 1.64 1.50 2jvaA9 LEU 17 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.66 2jvaA9 LEU 17 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 2jvaA9 THR 18 H 0.08 0.91 0.37 -0.55 8.28 9.09 2jvaA9 THR 18 HA 0.07 0.18 0.94 -0.75 4.39 4.82 2jvaA9 THR 18 HB 0.21 -0.07 -0.06 -0.04 4.32 4.36 2jvaA9 THR 18 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 2jvaA9 ALA 19 H 0.04 0.19 0.15 -0.55 8.40 8.24 2jvaA9 ALA 19 HA 0.04 0.15 1.00 -0.75 4.34 4.78 2jvaA9 ALA 19 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 2jvaA9 ILE 20 H 0.04 0.66 0.24 -0.55 8.25 8.64 2jvaA9 ILE 20 HA 0.01 0.03 0.56 -0.75 4.18 4.02 2jvaA9 ILE 20 HB 0.03 0.03 0.07 -0.04 1.89 1.98 2jvaA9 ILE 20 HG12 0.03 -0.00 -0.16 -0.04 1.49 1.32 2jvaA9 ILE 20 HG13 0.08 -0.03 -0.29 -0.04 1.21 0.93 2jvaA9 ILE 20 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 2jvaA9 ILE 20 HD13 0.06 -0.02 -0.25 -0.04 0.88 0.63 2jvaA9 ARG 21 H -0.00 0.15 0.21 -0.55 8.46 8.26 2jvaA9 ARG 21 HA 0.01 0.04 0.74 -0.75 4.34 4.37 2jvaA9 ARG 21 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 2jvaA9 ARG 21 HB3 0.00 0.06 0.06 -0.04 1.80 1.88 2jvaA9 ARG 21 HG2 0.00 0.09 0.07 -0.04 1.67 1.79 2jvaA9 ARG 21 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 2jvaA9 ARG 21 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2jvaA9 ARG 21 HD3 0.01 -0.00 -0.23 -0.04 3.22 2.95 2jvaA9 ALA 22 H 0.00 0.11 0.20 -0.55 8.40 8.17 2jvaA9 ALA 22 HA 0.00 0.09 0.71 -0.75 4.34 4.39 2jvaA9 ALA 22 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2jvaA9 GLN 23 H 0.00 0.09 0.16 -0.55 8.47 8.18 2jvaA9 GLN 23 HA -0.00 0.09 0.55 -0.75 4.36 4.25 2jvaA9 GLN 23 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.23 2jvaA9 GLN 23 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 2jvaA9 GLN 23 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.37 2jvaA9 GLN 23 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 2jvaA9 GLN 23 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2jvaA9 GLN 23 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2jvaA9 GLY 24 H -0.00 0.11 0.10 -0.55 8.43 8.09 2jvaA9 GLY 24 HA2 0.00 0.50 0.87 -0.51 4.01 4.87 2jvaA9 GLY 24 HA3 0.00 -0.04 0.43 -0.51 4.01 3.89 2jvaA9 ALA 25 H 0.00 0.33 -0.34 -0.55 8.40 7.85 2jvaA9 ALA 25 HA -0.00 0.22 0.81 -0.75 4.34 4.62 2jvaA9 ALA 25 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 2jvaA9 GLY 26 H -0.00 0.15 0.09 -0.55 8.43 8.12 2jvaA9 GLY 26 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 2jvaA9 GLY 26 HA3 0.00 0.11 0.79 -0.51 4.01 4.40 2jvaA9 GLY 27 H 0.00 0.27 0.04 -0.55 8.43 8.19 2jvaA9 GLY 27 HA2 0.00 0.21 0.87 -0.51 4.01 4.58 2jvaA9 GLY 27 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 2jvaA9 GLN 28 H 0.00 0.11 0.12 -0.55 8.47 8.15 2jvaA9 GLN 28 HA 0.00 0.27 0.78 -0.75 4.36 4.65 2jvaA9 GLN 28 HB2 0.00 -0.09 0.15 -0.04 2.15 2.17 2jvaA9 GLN 28 HB3 0.00 0.07 0.02 -0.04 2.02 2.06 2jvaA9 GLN 28 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 2jvaA9 GLN 28 HG3 0.00 0.02 -0.18 -0.04 2.39 2.19 2jvaA9 GLN 28 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2jvaA9 GLN 28 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2jvaA9 ASN 29 H 0.00 0.19 0.06 -0.55 8.53 8.24 2jvaA9 ASN 29 HA 0.00 0.03 0.33 -0.75 4.76 4.37 2jvaA9 ASN 29 HB2 0.00 -0.04 -0.14 -0.04 2.88 2.66 2jvaA9 ASN 29 HB3 0.00 0.26 0.04 -0.04 2.79 3.04 2jvaA9 ASN 29 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 2jvaA9 ASN 29 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2jvaA9 VAL 30 H 0.00 0.15 -1.39 -0.55 8.24 6.45 2jvaA9 VAL 30 HA 0.00 0.08 0.66 -0.75 4.13 4.12 2jvaA9 VAL 30 HB 0.00 0.15 0.21 -0.04 2.12 2.43 2jvaA9 VAL 30 HG13 0.00 0.01 -0.00 -0.04 0.97 0.94 2jvaA9 VAL 30 HG23 0.00 0.04 -0.10 -0.04 0.95 0.84 2jvaA9 ASN 31 H 0.00 0.41 -0.28 -0.55 8.53 8.11 2jvaA9 ASN 31 HA 0.00 0.24 0.67 -0.75 4.76 4.92 2jvaA9 ASN 31 HB2 0.00 -0.02 -0.09 -0.04 2.88 2.73 2jvaA9 ASN 31 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 2jvaA9 ASN 31 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 2jvaA9 ASN 31 HD22 0.00 0.02 -0.09 -0.04 7.74 7.63 2jvaA9 LYS 32 H 0.00 0.08 0.02 -0.55 8.42 7.97 2jvaA9 LYS 32 HA 0.00 0.10 0.61 -0.75 4.32 4.28 2jvaA9 LYS 32 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 2jvaA9 LYS 32 HB3 0.01 0.06 0.05 -0.04 1.79 1.86 2jvaA9 LYS 32 HG2 0.00 -0.07 0.16 -0.04 1.46 1.52 2jvaA9 LYS 32 HG3 0.00 0.02 0.07 -0.04 1.46 1.52 2jvaA9 LYS 32 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2jvaA9 LYS 32 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 2jvaA9 LYS 32 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2jvaA9 LYS 32 HE3 0.00 0.02 0.05 -0.04 2.99 3.03 2jvaA9 VAL 33 H 0.01 0.13 0.17 -0.55 8.24 8.00 2jvaA9 VAL 33 HA 0.01 0.05 0.82 -0.75 4.13 4.25 2jvaA9 VAL 33 HB 0.01 0.02 0.12 -0.04 2.12 2.23 2jvaA9 VAL 33 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 2jvaA9 VAL 33 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 2jvaA9 SER 34 H 0.01 0.11 0.23 -0.55 8.46 8.27 2jvaA9 SER 34 HA 0.01 0.09 0.46 -0.75 4.49 4.30 2jvaA9 SER 34 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2jvaA9 SER 34 HB3 0.02 0.39 0.14 -0.04 3.93 4.43 2jvaA9 SER 35 H 0.02 0.18 0.18 -0.55 8.46 8.29 2jvaA9 SER 35 HA 0.03 0.15 0.77 -0.75 4.49 4.68 2jvaA9 SER 35 HB2 0.04 0.15 0.04 -0.04 3.95 4.14 2jvaA9 SER 35 HB3 0.04 -0.21 0.02 -0.04 3.93 3.75 2jvaA9 ALA 36 H 0.03 0.01 -0.22 -0.55 8.40 7.67 2jvaA9 ALA 36 HA 0.04 0.26 0.62 -0.75 4.34 4.51 2jvaA9 ALA 36 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 2jvaA9 MET 37 H 0.04 0.61 0.38 -0.55 8.47 8.94 2jvaA9 MET 37 HA 0.05 0.14 1.00 -0.75 4.52 4.96 2jvaA9 MET 37 HB2 0.02 -0.07 0.09 -0.04 2.15 2.16 2jvaA9 MET 37 HB3 0.03 0.10 0.02 -0.04 2.03 2.13 2jvaA9 MET 37 HG2 0.03 0.01 -0.10 -0.04 2.63 2.53 2jvaA9 MET 37 HG3 0.03 0.10 -0.01 -0.04 2.56 2.63 2jvaA9 MET 37 HE3 0.01 0.01 -0.09 -0.04 2.10 1.99 2jvaA9 HIS 38 H 0.12 0.89 0.31 -0.55 8.41 9.19 2jvaA9 HIS 38 HA 0.02 0.24 1.11 -0.75 4.63 5.24 2jvaA9 HIS 38 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.17 2jvaA9 HIS 38 HB3 0.01 -0.08 0.00 -0.04 3.20 3.09 2jvaA9 HIS 38 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 2jvaA9 HIS 38 HE1 0.01 -0.01 -0.15 -0.04 7.75 7.55 2jvaA9 LEU 39 H -0.27 0.60 0.29 -0.55 8.37 8.44 2jvaA9 LEU 39 HA -0.15 0.38 1.18 -0.75 4.35 5.01 2jvaA9 LEU 39 HB2 -0.05 -0.04 -0.14 -0.04 1.64 1.37 2jvaA9 LEU 39 HB3 -0.08 -0.07 0.05 -0.04 1.64 1.50 2jvaA9 LEU 39 HG -0.01 0.01 -0.30 -0.04 1.64 1.29 2jvaA9 LEU 39 HD13 -0.01 0.07 -0.11 -0.04 0.93 0.84 2jvaA9 LEU 39 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 2jvaA9 ARG 40 H -0.11 0.72 0.31 -0.55 8.46 8.83 2jvaA9 ARG 40 HA -0.06 0.41 1.08 -0.75 4.34 5.01 2jvaA9 ARG 40 HB2 -0.02 -0.00 -0.01 -0.04 1.90 1.83 2jvaA9 ARG 40 HB3 0.00 -0.02 0.18 -0.04 1.80 1.92 2jvaA9 ARG 40 HG2 -0.01 -0.05 -0.38 -0.04 1.67 1.19 2jvaA9 ARG 40 HG3 0.01 -0.00 -0.14 -0.04 1.67 1.50 2jvaA9 ARG 40 HD2 0.07 0.00 -0.07 -0.04 3.22 3.18 2jvaA9 ARG 40 HD3 0.04 0.00 -0.04 -0.04 3.22 3.18 2jvaA9 PHE 41 H 0.11 0.72 0.20 -0.55 8.34 8.82 2jvaA9 PHE 41 HA -0.02 0.25 1.06 -0.75 4.62 5.15 2jvaA9 PHE 41 HB2 -0.03 -0.01 -0.00 -0.04 3.15 3.07 2jvaA9 PHE 41 HB3 -0.02 -0.05 0.18 -0.04 3.06 3.12 2jvaA9 PHE 41 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.13 2jvaA9 PHE 41 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 2jvaA9 PHE 41 HZ -0.04 -0.04 -0.07 -0.04 7.32 7.13 2jvaA9 ASP 42 H -0.31 0.37 0.09 -0.55 8.40 8.00 2jvaA9 ASP 42 HA -0.12 -0.03 0.57 -0.75 4.63 4.29 2jvaA9 ASP 42 HB2 -0.12 0.06 0.08 -0.04 2.71 2.69 2jvaA9 ASP 42 HB3 -0.21 0.04 0.07 -0.04 2.70 2.56 2jvaA9 ILE 43 H -0.09 0.36 0.47 -0.55 8.25 8.45 2jvaA9 ILE 43 HA -0.14 0.09 0.52 -0.75 4.18 3.90 2jvaA9 ILE 43 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 2jvaA9 ILE 43 HG12 0.14 0.02 -0.09 -0.04 1.49 1.52 2jvaA9 ILE 43 HG13 0.04 -0.10 -0.06 -0.04 1.21 1.04 2jvaA9 ILE 43 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2jvaA9 ILE 43 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.72 2jvaA9 ASN 44 H -0.06 0.37 0.19 -0.55 8.53 8.48 2jvaA9 ASN 44 HA -0.02 0.10 0.42 -0.75 4.76 4.49 2jvaA9 ASN 44 HB2 -0.02 0.11 0.23 -0.04 2.88 3.16 2jvaA9 ASN 44 HB3 -0.04 -0.13 0.17 -0.04 2.79 2.75 2jvaA9 ASN 44 HD21 -0.01 0.03 0.06 -0.04 7.03 7.07 2jvaA9 ASN 44 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 2jvaA9 ALA 45 H -0.09 0.02 -0.14 -0.55 8.40 7.64 2jvaA9 ALA 45 HA -0.04 0.18 0.46 -0.75 4.34 4.18 2jvaA9 ALA 45 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.36 2jvaA9 SER 46 H -0.12 0.16 -0.92 -0.55 8.46 7.03 2jvaA9 SER 46 HA -0.19 -0.01 0.46 -0.75 4.49 4.00 2jvaA9 SER 46 HB2 -0.12 -0.15 0.08 -0.04 3.95 3.72 2jvaA9 SER 46 HB3 -0.42 0.41 0.23 -0.04 3.93 4.10 2jvaA9 SER 47 H -0.04 0.11 0.19 -0.55 8.46 8.17 2jvaA9 SER 47 HA -0.01 0.15 0.49 -0.75 4.49 4.37 2jvaA9 SER 47 HB2 0.00 -0.00 0.20 -0.04 3.95 4.11 2jvaA9 SER 47 HB3 0.00 0.00 0.24 -0.04 3.93 4.13 2jvaA9 LEU 48 H -0.01 0.04 -0.98 -0.55 8.37 6.87 2jvaA9 LEU 48 HA -0.12 0.10 0.57 -0.75 4.35 4.15 2jvaA9 LEU 48 HB2 0.05 0.06 0.03 -0.04 1.64 1.74 2jvaA9 LEU 48 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 2jvaA9 LEU 48 HG 0.06 -0.08 -0.08 -0.04 1.64 1.50 2jvaA9 LEU 48 HD13 0.17 0.01 -0.06 -0.04 0.93 1.01 2jvaA9 LEU 48 HD23 -0.49 0.01 -0.08 -0.04 0.89 0.29 2jvaA9 PRO 49 HA 0.11 0.15 0.41 -0.51 4.44 4.60 2jvaA9 PRO 49 HB2 0.35 -0.19 0.05 -0.04 2.28 2.45 2jvaA9 PRO 49 HB3 0.14 0.06 0.17 -0.04 2.02 2.35 2jvaA9 PRO 49 HG2 0.26 0.01 0.11 -0.04 2.03 2.36 2jvaA9 PRO 49 HG3 0.09 0.12 0.15 -0.04 2.03 2.35 2jvaA9 PRO 49 HD2 0.04 0.01 0.23 -0.04 3.68 3.92 2jvaA9 PRO 49 HD3 -0.01 0.40 0.37 -0.04 3.65 4.38 2jvaA9 PRO 50 HA 0.07 0.12 0.40 -0.51 4.44 4.53 2jvaA9 PRO 50 HB2 0.08 0.01 0.03 -0.04 2.28 2.36 2jvaA9 PRO 50 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 2jvaA9 PRO 50 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 2jvaA9 PRO 50 HG3 0.05 0.10 0.12 -0.04 2.03 2.26 2jvaA9 PRO 50 HD2 0.10 0.07 0.23 -0.04 3.68 4.04 2jvaA9 PRO 50 HD3 0.07 0.21 0.23 -0.04 3.65 4.12 2jvaA9 PHE 51 H 0.23 0.10 -0.35 -0.55 8.34 7.77 2jvaA9 PHE 51 HA -0.04 0.08 0.39 -0.75 4.62 4.30 2jvaA9 PHE 51 HB2 -0.05 -0.00 0.07 -0.04 3.15 3.12 2jvaA9 PHE 51 HB3 -0.13 -0.03 0.02 -0.04 3.06 2.87 2jvaA9 PHE 51 HD2 -0.48 -0.02 -0.10 -0.04 7.28 6.65 2jvaA9 PHE 51 HE2 -0.20 0.02 -0.03 -0.04 7.38 7.13 2jvaA9 PHE 51 HZ -0.11 0.05 -0.01 -0.04 7.32 7.21 2jvaA9 TYR 52 H 0.37 0.23 -0.25 -0.55 8.29 8.09 2jvaA9 TYR 52 HA -0.01 0.09 0.39 -0.75 4.56 4.27 2jvaA9 TYR 52 HB2 0.09 0.13 -0.03 -0.04 3.06 3.22 2jvaA9 TYR 52 HB3 0.08 0.00 -0.05 -0.04 2.98 2.97 2jvaA9 TYR 52 HD2 0.12 0.04 0.00 -0.04 7.15 7.27 2jvaA9 TYR 52 HE2 0.07 0.01 -0.06 -0.04 6.85 6.83 2jvaA9 LYS 53 H 0.16 0.44 -0.19 -0.55 8.42 8.28 2jvaA9 LYS 53 HA 0.06 0.02 0.39 -0.75 4.32 4.04 2jvaA9 LYS 53 HB2 0.05 0.07 0.19 -0.04 1.87 2.14 2jvaA9 LYS 53 HB3 0.03 -0.03 0.01 -0.04 1.79 1.75 2jvaA9 LYS 53 HG2 0.09 0.20 -0.14 -0.04 1.46 1.57 2jvaA9 LYS 53 HG3 0.05 -0.05 -0.02 -0.04 1.46 1.40 2jvaA9 LYS 53 HD2 0.03 -0.10 0.03 -0.04 1.69 1.61 2jvaA9 LYS 53 HD3 0.06 -0.09 0.00 -0.04 1.68 1.61 2jvaA9 LYS 53 HE2 0.02 -0.10 0.07 -0.04 2.99 2.94 2jvaA9 LYS 53 HE3 -0.00 0.31 0.20 -0.04 2.99 3.46 2jvaA9 GLU 54 H -0.03 0.68 -0.16 -0.55 8.60 8.55 2jvaA9 GLU 54 HA -0.04 -0.02 0.30 -0.75 4.29 3.79 2jvaA9 GLU 54 HB2 -0.17 0.15 0.15 -0.04 2.09 2.18 2jvaA9 GLU 54 HB3 -0.10 -0.01 -0.02 -0.04 1.99 1.81 2jvaA9 GLU 54 HG2 -0.02 0.12 0.07 -0.04 2.34 2.47 2jvaA9 GLU 54 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.19 2jvaA9 ARG 55 H -0.18 0.36 -0.22 -0.55 8.46 7.87 2jvaA9 ARG 55 HA -0.12 0.08 0.34 -0.75 4.34 3.88 2jvaA9 ARG 55 HB2 -0.18 0.05 0.11 -0.04 1.90 1.84 2jvaA9 ARG 55 HB3 -0.10 -0.04 -0.19 -0.04 1.80 1.43 2jvaA9 ARG 55 HG2 -0.42 -0.06 0.03 -0.04 1.67 1.18 2jvaA9 ARG 55 HG3 -0.26 -0.07 -0.08 -0.04 1.67 1.22 2jvaA9 ARG 55 HD2 -0.11 0.17 0.06 -0.04 3.22 3.30 2jvaA9 ARG 55 HD3 -0.14 -0.10 0.04 -0.04 3.22 2.98 2jvaA9 LEU 56 H -0.01 0.47 -0.26 -0.55 8.37 8.02 2jvaA9 LEU 56 HA 0.00 -0.00 0.47 -0.75 4.35 4.07 2jvaA9 LEU 56 HB2 0.04 0.13 0.16 -0.04 1.64 1.93 2jvaA9 LEU 56 HB3 0.04 -0.11 -0.02 -0.04 1.64 1.52 2jvaA9 LEU 56 HG 0.08 0.21 0.02 -0.04 1.64 1.91 2jvaA9 LEU 56 HD13 0.14 -0.03 -0.08 -0.04 0.93 0.91 2jvaA9 LEU 56 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 2jvaA9 LEU 57 H -0.00 0.76 0.05 -0.55 8.37 8.63 2jvaA9 LEU 57 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 2jvaA9 LEU 57 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 2jvaA9 LEU 57 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 2jvaA9 LEU 57 HG 0.01 0.14 0.05 -0.04 1.64 1.81 2jvaA9 LEU 57 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 2jvaA9 LEU 57 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2jvaA9 ALA 58 H -0.03 0.40 -0.49 -0.55 8.40 7.73 2jvaA9 ALA 58 HA -0.02 0.09 0.70 -0.75 4.34 4.36 2jvaA9 ALA 58 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 2jvaA9 LEU 59 H -0.03 0.36 -0.46 -0.55 8.37 7.70 2jvaA9 LEU 59 HA -0.07 0.14 0.65 -0.75 4.35 4.31 2jvaA9 LEU 59 HB2 -0.03 0.32 0.28 -0.04 1.64 2.18 2jvaA9 LEU 59 HB3 -0.02 -0.33 0.07 -0.04 1.64 1.32 2jvaA9 LEU 59 HG -0.07 0.28 0.09 -0.04 1.64 1.90 2jvaA9 LEU 59 HD13 -0.05 -0.05 0.03 -0.04 0.93 0.81 2jvaA9 LEU 59 HD23 -0.11 -0.04 0.10 -0.04 0.89 0.80 2jvaA9 ASN 60 H -0.10 0.20 0.17 -0.55 8.53 8.26 2jvaA9 ASN 60 HA -0.09 0.25 0.72 -0.75 4.76 4.89 2jvaA9 ASN 60 HB2 -0.48 0.12 0.09 -0.04 2.88 2.57 2jvaA9 ASN 60 HB3 -0.14 -0.08 0.14 -0.04 2.79 2.68 2jvaA9 ASN 60 HD21 -0.08 0.16 0.10 -0.04 7.03 7.17 2jvaA9 ASN 60 HD22 0.02 -0.04 0.07 -0.04 7.74 7.75 2jvaA9 ASP 61 H -0.00 0.15 -0.41 -0.55 8.40 7.59 2jvaA9 ASP 61 HA 0.18 0.03 0.56 -0.75 4.63 4.65 2jvaA9 ASP 61 HB2 0.08 0.07 0.06 -0.04 2.71 2.88 2jvaA9 ASP 61 HB3 0.09 0.03 0.03 -0.04 2.70 2.81 2jvaA9 SER 62 H 0.00 0.11 0.17 -0.55 8.46 8.20 2jvaA9 SER 62 HA -0.05 0.23 0.43 -0.75 4.49 4.35 2jvaA9 SER 62 HB2 -0.45 -0.03 0.03 -0.04 3.95 3.47 2jvaA9 SER 62 HB3 -0.16 0.04 0.11 -0.04 3.93 3.88 2jvaA9 ARG 63 H 0.12 -0.03 -0.26 -0.55 8.46 7.74 2jvaA9 ARG 63 HA 0.04 0.10 0.50 -0.75 4.34 4.23 2jvaA9 ARG 63 HB2 0.11 -0.00 -0.01 -0.04 1.90 1.95 2jvaA9 ARG 63 HB3 0.07 -0.00 0.01 -0.04 1.80 1.84 2jvaA9 ARG 63 HG2 0.23 -0.08 0.01 -0.04 1.67 1.78 2jvaA9 ARG 63 HG3 0.11 0.03 -0.01 -0.04 1.67 1.75 2jvaA9 ARG 63 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 2jvaA9 ARG 63 HD3 0.06 0.05 -0.01 -0.04 3.22 3.28 2jvaA9 ILE 64 H 0.04 0.14 -0.51 -0.55 8.25 7.37 2jvaA9 ILE 64 HA 0.04 -0.03 0.48 -0.75 4.18 3.92 2jvaA9 ILE 64 HB 0.01 0.17 0.10 -0.04 1.89 2.14 2jvaA9 ILE 64 HG12 0.04 -0.22 -0.02 -0.04 1.49 1.24 2jvaA9 ILE 64 HG13 0.01 0.31 0.08 -0.04 1.21 1.57 2jvaA9 ILE 64 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 2jvaA9 ILE 64 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 2jvaA9 THR 65 H 0.02 0.08 0.21 -0.55 8.28 8.04 2jvaA9 THR 65 HA 0.01 0.27 0.86 -0.75 4.39 4.77 2jvaA9 THR 65 HB 0.01 -0.19 0.18 -0.04 4.32 4.28 2jvaA9 THR 65 HG23 0.02 0.08 -0.00 -0.04 1.22 1.27 2jvaA9 SER 66 H 0.01 0.19 0.19 -0.55 8.46 8.30 2jvaA9 SER 66 HA 0.00 0.20 0.50 -0.75 4.49 4.44 2jvaA9 SER 66 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2jvaA9 SER 66 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 2jvaA9 ASP 67 H 0.01 0.01 -0.11 -0.55 8.40 7.76 2jvaA9 ASP 67 HA 0.00 0.15 0.51 -0.75 4.63 4.54 2jvaA9 ASP 67 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 2jvaA9 ASP 67 HB3 0.01 -0.06 0.02 -0.04 2.70 2.64 2jvaA9 GLY 68 H 0.01 -0.01 -0.42 -0.55 8.43 7.45 2jvaA9 GLY 68 HA2 0.01 0.17 0.25 -0.51 4.01 3.93 2jvaA9 GLY 68 HA3 -0.01 0.17 0.64 -0.51 4.01 4.30 2jvaA9 VAL 69 H 0.01 0.11 0.11 -0.55 8.24 7.92 2jvaA9 VAL 69 HA -0.01 -0.05 0.99 -0.75 4.13 4.30 2jvaA9 VAL 69 HB 0.01 -0.02 -0.08 -0.04 2.12 1.99 2jvaA9 VAL 69 HG13 0.01 0.02 -0.35 -0.04 0.97 0.60 2jvaA9 VAL 69 HG23 -0.02 -0.00 -0.35 -0.04 0.95 0.54 2jvaA9 ILE 70 H 0.07 0.79 0.29 -0.55 8.25 8.84 2jvaA9 ILE 70 HA 0.06 0.24 0.90 -0.75 4.18 4.63 2jvaA9 ILE 70 HB 0.23 -0.06 0.29 -0.04 1.89 2.31 2jvaA9 ILE 70 HG12 0.20 -0.01 0.00 -0.04 1.49 1.64 2jvaA9 ILE 70 HG13 0.23 -0.01 -0.02 -0.04 1.21 1.37 2jvaA9 ILE 70 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 2jvaA9 ILE 70 HD13 0.09 0.07 -0.11 -0.04 0.88 0.88 2jvaA9 VAL 71 H 0.04 0.31 0.20 -0.55 8.24 8.24 2jvaA9 VAL 71 HA -0.03 0.34 1.13 -0.75 4.13 4.81 2jvaA9 VAL 71 HB 0.05 0.00 0.11 -0.04 2.12 2.24 2jvaA9 VAL 71 HG13 0.14 -0.00 -0.10 -0.04 0.97 0.96 2jvaA9 VAL 71 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 2jvaA9 LEU 72 H -0.09 0.61 0.35 -0.55 8.37 8.70 2jvaA9 LEU 72 HA 0.03 0.16 0.70 -0.75 4.35 4.49 2jvaA9 LEU 72 HB2 0.01 -0.07 0.04 -0.04 1.64 1.58 2jvaA9 LEU 72 HB3 0.01 0.09 -0.09 -0.04 1.64 1.62 2jvaA9 LEU 72 HG -0.04 -0.08 -0.05 -0.04 1.64 1.42 2jvaA9 LEU 72 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2jvaA9 LEU 72 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.65 2jvaA9 LYS 73 H 0.03 0.22 0.09 -0.55 8.42 8.21 2jvaA9 LYS 73 HA 0.07 0.32 0.98 -0.75 4.32 4.94 2jvaA9 LYS 73 HB2 0.05 -0.02 0.13 -0.04 1.87 1.99 2jvaA9 LYS 73 HB3 0.07 0.02 -0.04 -0.04 1.79 1.79 2jvaA9 LYS 73 HG2 0.20 0.07 -0.14 -0.04 1.46 1.55 2jvaA9 LYS 73 HG3 0.11 -0.08 -0.42 -0.04 1.46 1.02 2jvaA9 LYS 73 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 2jvaA9 LYS 73 HD3 0.05 0.00 -0.09 -0.04 1.68 1.61 2jvaA9 LYS 73 HE2 0.08 0.01 -0.10 -0.04 2.99 2.93 2jvaA9 LYS 73 HE3 0.08 0.01 -0.12 -0.04 2.99 2.92 2jvaA9 ALA 74 H 0.04 0.85 0.26 -0.55 8.40 9.00 2jvaA9 ALA 74 HA 0.03 0.14 0.86 -0.75 4.34 4.61 2jvaA9 ALA 74 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 2jvaA9 GLN 75 H 0.03 0.30 0.14 -0.55 8.47 8.39 2jvaA9 GLN 75 HA 0.04 0.25 0.58 -0.75 4.36 4.47 2jvaA9 GLN 75 HB2 0.03 -0.05 -0.03 -0.04 2.15 2.06 2jvaA9 GLN 75 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2jvaA9 GLN 75 HG2 0.02 0.11 0.07 -0.04 2.40 2.56 2jvaA9 GLN 75 HG3 0.03 -0.06 -0.10 -0.04 2.39 2.21 2jvaA9 GLN 75 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 2jvaA9 GLN 75 HE22 0.02 -0.11 0.04 -0.04 7.69 7.60 2jvaA9 GLN 76 H 0.04 0.02 -0.09 -0.55 8.47 7.90 2jvaA9 GLN 76 HA 0.02 0.09 0.31 -0.75 4.36 4.03 2jvaA9 GLN 76 HB2 0.04 -0.01 0.12 -0.04 2.15 2.25 2jvaA9 GLN 76 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 2jvaA9 GLN 76 HG2 0.06 0.01 -0.14 -0.04 2.40 2.28 2jvaA9 GLN 76 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 2jvaA9 GLN 76 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2jvaA9 GLN 76 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2jvaA9 TYR 77 H 0.14 0.00 -0.26 -0.55 8.29 7.62 2jvaA9 TYR 77 HA -0.00 0.22 0.83 -0.75 4.56 4.86 2jvaA9 TYR 77 HB2 -0.00 -0.00 -0.08 -0.04 3.06 2.93 2jvaA9 TYR 77 HB3 -0.00 0.08 -0.07 -0.04 2.98 2.95 2jvaA9 TYR 77 HD2 -0.00 -0.19 0.01 -0.04 7.15 6.93 2jvaA9 TYR 77 HE2 -0.00 0.04 0.02 -0.04 6.85 6.86 2jvaA9 ARG 78 H -0.37 0.12 0.13 -0.55 8.46 7.78 2jvaA9 ARG 78 HA -0.01 0.15 0.37 -0.75 4.34 4.11 2jvaA9 ARG 78 HB2 -0.16 0.04 0.14 -0.04 1.90 1.88 2jvaA9 ARG 78 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 2jvaA9 ARG 78 HG2 -0.02 0.04 0.07 -0.04 1.67 1.72 2jvaA9 ARG 78 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 2jvaA9 ARG 78 HD2 0.04 -0.04 -0.14 -0.04 3.22 3.03 2jvaA9 ARG 78 HD3 0.03 -0.01 -0.14 -0.04 3.22 3.06 2jvaA9 THR 79 H 0.43 0.01 -0.08 -0.55 8.28 8.08 2jvaA9 THR 79 HA 0.08 0.25 0.80 -0.75 4.39 4.76 2jvaA9 THR 79 HB 0.05 -0.13 0.04 -0.04 4.32 4.24 2jvaA9 THR 79 HG23 0.07 0.04 -0.03 -0.04 1.22 1.27 2jvaA9 GLN 80 H 0.04 0.22 0.21 -0.55 8.47 8.40 2jvaA9 GLN 80 HA 0.03 0.31 0.51 -0.75 4.36 4.46 2jvaA9 GLN 80 HB2 0.03 0.04 0.22 -0.04 2.15 2.40 2jvaA9 GLN 80 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 2jvaA9 GLN 80 HG2 0.01 -0.05 -0.25 -0.04 2.40 2.07 2jvaA9 GLN 80 HG3 0.02 0.05 -0.01 -0.04 2.39 2.40 2jvaA9 GLN 80 HE21 0.02 -0.08 0.01 -0.04 6.97 6.87 2jvaA9 GLN 80 HE22 0.02 0.05 -0.03 -0.04 7.69 7.68 2jvaA9 GLU 81 H 0.01 0.09 -0.06 -0.55 8.60 8.10 2jvaA9 GLU 81 HA -0.02 0.14 0.36 -0.75 4.29 4.02 2jvaA9 GLU 81 HB2 -0.03 -0.00 -0.02 -0.04 2.09 1.99 2jvaA9 GLU 81 HB3 -0.02 0.09 0.06 -0.04 1.99 2.07 2jvaA9 GLU 81 HG2 -0.00 0.09 0.03 -0.04 2.34 2.41 2jvaA9 GLU 81 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 2jvaA9 GLN 82 H -0.06 0.07 -0.44 -0.55 8.47 7.49 2jvaA9 GLN 82 HA -0.18 0.13 0.54 -0.75 4.36 4.10 2jvaA9 GLN 82 HB2 -0.41 0.06 0.05 -0.04 2.15 1.81 2jvaA9 GLN 82 HB3 -0.81 0.04 0.01 -0.04 2.02 1.22 2jvaA9 GLN 82 HG2 -0.17 -0.09 -0.01 -0.04 2.40 2.09 2jvaA9 GLN 82 HG3 -0.64 0.03 0.01 -0.04 2.39 1.75 2jvaA9 GLN 82 HE21 -0.08 -0.03 -0.06 -0.04 6.97 6.76 2jvaA9 GLN 82 HE22 -0.09 0.06 -0.05 -0.04 7.69 7.57 2jvaA9 ASN 83 H -0.02 0.37 -0.15 -0.55 8.53 8.18 2jvaA9 ASN 83 HA 0.01 -0.05 0.42 -0.75 4.76 4.39 2jvaA9 ASN 83 HB2 0.02 0.17 0.26 -0.04 2.88 3.29 2jvaA9 ASN 83 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 2jvaA9 ASN 83 HD21 0.05 0.39 0.07 -0.04 7.03 7.50 2jvaA9 ASN 83 HD22 0.08 0.13 -0.21 -0.04 7.74 7.69 2jvaA9 ARG 84 H -0.02 0.58 -0.26 -0.55 8.46 8.21 2jvaA9 ARG 84 HA -0.01 0.03 0.37 -0.75 4.34 3.97 2jvaA9 ARG 84 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 2jvaA9 ARG 84 HB3 -0.03 0.16 0.16 -0.04 1.80 2.05 2jvaA9 ARG 84 HG2 -0.02 -0.00 -0.17 -0.04 1.67 1.44 2jvaA9 ARG 84 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.61 2jvaA9 ARG 84 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 2jvaA9 ARG 84 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2jvaA9 ALA 85 H -0.05 0.37 -0.12 -0.55 8.40 8.05 2jvaA9 ALA 85 HA -0.04 0.07 0.38 -0.75 4.34 3.99 2jvaA9 ALA 85 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 2jvaA9 ASP 86 H -0.06 0.61 -0.20 -0.55 8.40 8.20 2jvaA9 ASP 86 HA -0.04 0.03 0.39 -0.75 4.63 4.26 2jvaA9 ASP 86 HB2 -0.07 0.08 0.06 -0.04 2.71 2.74 2jvaA9 ASP 86 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 2jvaA9 ALA 87 H -0.02 0.70 -0.06 -0.55 8.40 8.47 2jvaA9 ALA 87 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 2jvaA9 ALA 87 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2jvaA9 LEU 88 H -0.03 0.48 -0.22 -0.55 8.37 8.05 2jvaA9 LEU 88 HA -0.06 0.01 0.34 -0.75 4.35 3.89 2jvaA9 LEU 88 HB2 -0.04 0.09 0.09 -0.04 1.64 1.74 2jvaA9 LEU 88 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 2jvaA9 LEU 88 HG -0.02 0.22 0.10 -0.04 1.64 1.89 2jvaA9 LEU 88 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2jvaA9 LEU 88 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 2jvaA9 LEU 89 H -0.04 0.43 -0.36 -0.55 8.37 7.85 2jvaA9 LEU 89 HA -0.04 0.05 0.45 -0.75 4.35 4.06 2jvaA9 LEU 89 HB2 -0.04 0.26 0.21 -0.04 1.64 2.03 2jvaA9 LEU 89 HB3 -0.03 0.03 0.17 -0.04 1.64 1.76 2jvaA9 LEU 89 HG -0.03 -0.03 0.01 -0.04 1.64 1.56 2jvaA9 LEU 89 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.75 2jvaA9 LEU 89 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 2jvaA9 ARG 90 H -0.04 0.59 -0.00 -0.55 8.46 8.46 2jvaA9 ARG 90 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2jvaA9 ARG 90 HB2 -0.03 0.07 0.06 -0.04 1.90 1.96 2jvaA9 ARG 90 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.76 2jvaA9 ARG 90 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 2jvaA9 ARG 90 HG3 -0.02 0.32 0.11 -0.04 1.67 2.03 2jvaA9 ARG 90 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2jvaA9 ARG 90 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2jvaA9 LEU 91 H -0.07 0.54 -0.33 -0.55 8.37 7.96 2jvaA9 LEU 91 HA -0.12 0.00 0.47 -0.75 4.35 3.95 2jvaA9 LEU 91 HB2 -0.11 0.15 0.07 -0.04 1.64 1.70 2jvaA9 LEU 91 HB3 -0.16 0.13 0.11 -0.04 1.64 1.67 2jvaA9 LEU 91 HG -0.24 -0.02 -0.08 -0.04 1.64 1.26 2jvaA9 LEU 91 HD13 -0.88 -0.01 -0.23 -0.04 0.93 -0.23 2jvaA9 LEU 91 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.61 2jvaA9 SER 92 H -0.10 0.56 -0.14 -0.55 8.46 8.23 2jvaA9 SER 92 HA -0.13 0.01 0.38 -0.75 4.49 3.99 2jvaA9 SER 92 HB2 -0.08 0.04 0.11 -0.04 3.95 3.98 2jvaA9 SER 92 HB3 -0.05 0.11 0.14 -0.04 3.93 4.10 2jvaA9 GLU 93 H -0.05 0.54 -0.20 -0.55 8.60 8.34 2jvaA9 GLU 93 HA -0.01 0.04 0.44 -0.75 4.29 4.00 2jvaA9 GLU 93 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 2jvaA9 GLU 93 HB3 -0.02 0.07 0.13 -0.04 1.99 2.12 2jvaA9 GLU 93 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2jvaA9 GLU 93 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2jvaA9 LEU 94 H -0.04 0.70 -0.15 -0.55 8.37 8.34 2jvaA9 LEU 94 HA 0.01 -0.04 0.33 -0.75 4.35 3.90 2jvaA9 LEU 94 HB2 -0.01 0.11 0.17 -0.04 1.64 1.87 2jvaA9 LEU 94 HB3 -0.05 0.13 0.13 -0.04 1.64 1.82 2jvaA9 LEU 94 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 2jvaA9 LEU 94 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2jvaA9 LEU 94 HD23 0.07 -0.03 0.04 -0.04 0.89 0.93 2jvaA9 ILE 95 H -0.06 0.44 -0.35 -0.55 8.25 7.74 2jvaA9 ILE 95 HA 0.05 0.02 0.34 -0.75 4.18 3.83 2jvaA9 ILE 95 HB -0.02 0.19 0.12 -0.04 1.89 2.14 2jvaA9 ILE 95 HG12 -0.09 -0.06 -0.02 -0.04 1.49 1.28 2jvaA9 ILE 95 HG13 -0.19 0.33 0.08 -0.04 1.21 1.39 2jvaA9 ILE 95 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 2jvaA9 ILE 95 HD13 -0.30 -0.03 -0.08 -0.04 0.88 0.43 2jvaA9 VAL 96 H 0.02 0.42 -0.16 -0.55 8.24 7.98 2jvaA9 VAL 96 HA 0.10 0.05 0.49 -0.75 4.13 4.02 2jvaA9 VAL 96 HB 0.02 0.08 0.10 -0.04 2.12 2.28 2jvaA9 VAL 96 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.91 2jvaA9 VAL 96 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 2jvaA9 ASN 97 H 0.00 0.71 -0.08 -0.55 8.53 8.62 2jvaA9 ASN 97 HA -0.03 -0.02 0.38 -0.75 4.76 4.33 2jvaA9 ASN 97 HB2 -0.01 0.13 -0.04 -0.04 2.88 2.92 2jvaA9 ASN 97 HB3 -0.04 0.07 0.17 -0.04 2.79 2.95 2jvaA9 ASN 97 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 2jvaA9 ASN 97 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.69 2jvaA9 ALA 98 H -0.03 0.73 -0.09 -0.55 8.40 8.46 2jvaA9 ALA 98 HA -0.12 -0.02 0.32 -0.75 4.34 3.77 2jvaA9 ALA 98 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 2jvaA9 ALA 99 H -0.01 0.22 -0.62 -0.55 8.40 7.45 2jvaA9 ALA 99 HA -0.10 0.06 0.38 -0.75 4.34 3.92 2jvaA9 ALA 99 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2jvaA9 LYS 100 H -0.04 0.43 -0.31 -0.55 8.42 7.95 2jvaA9 LYS 100 HA -0.01 0.04 0.52 -0.75 4.32 4.12 2jvaA9 LYS 100 HB2 -0.05 0.11 0.12 -0.04 1.87 2.01 2jvaA9 LYS 100 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 2jvaA9 LYS 100 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 2jvaA9 LYS 100 HG3 -0.01 0.34 0.03 -0.04 1.46 1.78 2jvaA9 LYS 100 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2jvaA9 LYS 100 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 2jvaA9 LYS 100 HE2 0.01 0.01 -0.12 -0.04 2.99 2.84 2jvaA9 LYS 100 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2jvaA9 LEU 101 H -0.08 0.31 -0.19 -0.55 8.37 7.87 2jvaA9 LEU 101 HA -0.07 -0.05 0.58 -0.75 4.35 4.05 2jvaA9 LEU 101 HB2 -0.12 0.11 0.13 -0.04 1.64 1.72 2jvaA9 LEU 101 HB3 -0.05 -0.05 -0.09 -0.04 1.64 1.42 2jvaA9 LEU 101 HG -0.32 -0.04 -0.06 -0.04 1.64 1.18 2jvaA9 LEU 101 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 2jvaA9 LEU 101 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 2jvaA9 GLU 102 H 0.09 0.08 0.13 -0.55 8.60 8.35 2jvaA9 GLU 102 HA 0.03 0.23 0.68 -0.75 4.29 4.47 2jvaA9 GLU 102 HB2 0.05 0.08 0.05 -0.04 2.09 2.23 2jvaA9 GLU 102 HB3 0.11 -0.12 0.19 -0.04 1.99 2.12 2jvaA9 GLU 102 HG2 0.05 -0.04 -0.00 -0.04 2.34 2.31 2jvaA9 GLU 102 HG3 0.09 -0.01 -0.20 -0.04 2.34 2.18 2jvaA9 HIS 103 H 0.23 0.09 0.01 -0.55 8.41 8.20 2jvaA9 HIS 103 HA 0.07 0.26 0.87 -0.75 4.63 5.08 2jvaA9 HIS 103 HB2 0.03 0.04 -0.07 -0.04 3.26 3.23 2jvaA9 HIS 103 HB3 0.01 -0.04 0.18 -0.04 3.20 3.31 2jvaA9 HIS 103 HD2 0.08 0.08 -0.01 -0.04 6.97 7.08 2jvaA9 HIS 103 HE1 -0.06 -0.02 -0.01 -0.04 7.75 7.62 2jvaA9 HIS 104 H 0.07 0.34 -0.16 -0.55 8.41 8.11 2jvaA9 HIS 104 HA -0.07 0.12 0.86 -0.75 4.63 4.79 2jvaA9 HIS 104 HB2 -0.04 -0.06 -0.07 -0.04 3.26 3.06 2jvaA9 HIS 104 HB3 -0.01 0.10 -0.10 -0.04 3.20 3.15 2jvaA9 HIS 104 HD2 0.02 -0.22 -0.23 -0.04 6.97 6.49 2jvaA9 HIS 104 HE1 0.03 -0.03 0.02 -0.04 7.75 7.72 2jvaA9 HIS 105 H 0.06 0.13 0.09 -0.55 8.41 8.14 2jvaA9 HIS 105 HA 0.03 0.14 0.83 -0.75 4.63 4.88 2jvaA9 HIS 105 HB2 -0.04 0.01 0.07 -0.04 3.26 3.26 2jvaA9 HIS 105 HB3 0.03 -0.04 0.09 -0.04 3.20 3.24 2jvaA9 HIS 105 HD2 -0.22 -0.08 -0.27 -0.04 6.97 6.36 2jvaA9 HIS 105 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2jvaA9 HIS 106 H 0.17 0.13 0.09 -0.55 8.41 8.26 2jvaA9 HIS 106 HA 0.11 -0.04 0.42 -0.75 4.63 4.37 2jvaA9 HIS 106 HB2 0.08 -0.01 -0.02 -0.04 3.26 3.27 2jvaA9 HIS 106 HB3 0.09 0.26 0.01 -0.04 3.20 3.52 2jvaA9 HIS 106 HD2 0.06 0.08 0.01 -0.04 6.97 7.08 2jvaA9 HIS 106 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.68 2jvaA9 HIS 107 H 0.10 0.12 0.08 -0.55 8.41 8.16 2jvaA9 HIS 107 HA -0.23 0.30 0.78 -0.75 4.63 4.72 2jvaA9 HIS 107 HB2 -0.05 0.08 -0.17 -0.04 3.26 3.08 2jvaA9 HIS 107 HB3 -0.04 -0.09 -0.02 -0.04 3.20 3.00 2jvaA9 HIS 107 HD2 -0.12 0.07 0.03 -0.04 6.97 6.91 2jvaA9 HIS 107 HE1 -0.11 -0.01 -0.01 -0.04 7.75 7.58 2jvaA9 HIS 108 H -0.12 0.06 -0.04 -0.55 8.41 7.77 2jvaA9 HIS 108 HA -0.19 0.28 0.67 -0.75 4.63 4.64 2jvaA9 HIS 108 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.26 2jvaA9 HIS 108 HB3 -0.04 0.05 0.07 -0.04 3.20 3.25 2jvaA9 HIS 108 HD2 0.01 -0.08 -0.11 -0.04 6.97 6.75 2jvaA9 HIS 108 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70