============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 -10.065 12.404 2.275 -99.200 -91.000 TYR 5 0.840 -4.989 10.036 -3.973 -99.200 -91.000 HIS 13 0.900 -2.915 4.350 -8.707 -99.200 -91.000 TRP 20 1.040 -2.040 4.506 -5.539 -99.200 -91.000 TRP6 20 1.020 -3.859 6.056 -5.716 -99.200 -91.000 HIS 24 0.900 -3.478 1.418 10.625 -99.200 -91.000 TYR 25 0.840 -10.791 3.896 7.944 -99.200 -91.000 TYR 28 0.840 -0.204 3.949 4.254 -99.200 -91.000 PHE 33 1.000 10.060 -1.276 0.460 -99.200 -91.000 HIS 37 0.900 6.953 -6.744 0.755 -99.200 -91.000 PHE 56 1.000 2.926 -1.956 7.227 -99.200 -91.000 HIS 59 0.900 1.875 -10.620 7.491 -99.200 -91.000 HIS 61 0.900 5.377 -5.458 7.214 -99.200 -91.000 PHE 72 1.000 6.814 3.130 0.954 -99.200 -91.000 HIS 78 0.900 -14.481 10.682 -1.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0qA31 ALA 3 HA -0.08 -0.07 0.14 -0.75 4.34 3.57 1j0qA31 ALA 3 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 1j0qA31 VAL 4 H -0.20 0.01 0.06 -0.55 8.24 7.55 1j0qA31 VAL 4 HA -0.12 0.11 0.56 -0.75 4.13 3.93 1j0qA31 VAL 4 HB -0.17 -0.16 0.06 -0.04 2.12 1.81 1j0qA31 VAL 4 HG13 -0.10 0.02 -0.00 -0.04 0.97 0.84 1j0qA31 VAL 4 HG23 -1.05 0.01 -0.13 -0.04 0.95 -0.26 1j0qA31 LYS 5 H -0.06 -0.05 0.12 -0.55 8.42 7.88 1j0qA31 LYS 5 HA -0.01 0.22 0.81 -0.75 4.32 4.58 1j0qA31 LYS 5 HB2 -0.00 0.09 0.03 -0.04 1.87 1.95 1j0qA31 LYS 5 HB3 -0.06 -0.13 0.19 -0.04 1.79 1.75 1j0qA31 LYS 5 HG2 0.07 0.02 0.04 -0.04 1.46 1.55 1j0qA31 LYS 5 HG3 0.14 -0.01 0.01 -0.04 1.46 1.56 1j0qA31 LYS 5 HD2 0.19 -0.07 -0.18 -0.04 1.69 1.59 1j0qA31 LYS 5 HD3 0.14 -0.00 -0.29 -0.04 1.68 1.48 1j0qA31 LYS 5 HE2 0.15 -0.03 -0.01 -0.04 2.99 3.05 1j0qA31 LYS 5 HE3 0.33 -0.05 -0.02 -0.04 2.99 3.20 1j0qA31 TYR 6 H -0.03 0.00 0.16 -0.55 8.29 7.87 1j0qA31 TYR 6 HA -0.19 -0.13 0.48 -0.75 4.56 3.96 1j0qA31 TYR 6 HB2 0.20 0.15 0.18 -0.04 3.06 3.55 1j0qA31 TYR 6 HB3 0.21 -0.00 0.03 -0.04 2.98 3.18 1j0qA31 TYR 6 HD2 -0.01 -0.09 -0.04 -0.04 7.15 6.97 1j0qA31 TYR 6 HE2 -0.09 -0.00 -0.07 -0.04 6.85 6.65 1j0qA31 TYR 7 H -0.03 0.65 0.29 -0.55 8.29 8.65 1j0qA31 TYR 7 HA 0.14 0.10 0.71 -0.75 4.56 4.76 1j0qA31 TYR 7 HB2 -0.07 -0.06 0.09 -0.04 3.06 2.98 1j0qA31 TYR 7 HB3 0.07 -0.01 -0.10 -0.04 2.98 2.90 1j0qA31 TYR 7 HD2 -0.42 0.08 -0.23 -0.04 7.15 6.54 1j0qA31 TYR 7 HE2 -0.25 0.03 -0.18 -0.04 6.85 6.41 1j0qA31 THR 8 H 0.22 0.22 0.20 -0.55 8.28 8.38 1j0qA31 THR 8 HA 0.15 0.06 0.61 -0.75 4.39 4.45 1j0qA31 THR 8 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1j0qA31 THR 8 HG23 -0.13 0.06 0.00 -0.04 1.22 1.11 1j0qA31 LEU 9 H 0.11 0.19 0.22 -0.55 8.37 8.34 1j0qA31 LEU 9 HA 0.11 0.07 0.44 -0.75 4.35 4.23 1j0qA31 LEU 9 HB2 0.08 0.02 0.15 -0.04 1.64 1.85 1j0qA31 LEU 9 HB3 0.07 -0.00 0.16 -0.04 1.64 1.82 1j0qA31 LEU 9 HG 0.06 0.01 0.01 -0.04 1.64 1.67 1j0qA31 LEU 9 HD13 0.04 0.03 -0.01 -0.04 0.93 0.96 1j0qA31 LEU 9 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 1j0qA31 GLU 10 H 0.06 0.04 -0.19 -0.55 8.60 7.96 1j0qA31 GLU 10 HA 0.02 0.12 0.32 -0.75 4.29 4.00 1j0qA31 GLU 10 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1j0qA31 GLU 10 HB3 0.03 -0.08 -0.00 -0.04 1.99 1.90 1j0qA31 GLU 10 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1j0qA31 GLU 10 HG3 -0.01 0.06 -0.19 -0.04 2.34 2.16 1j0qA31 GLU 11 H 0.08 0.14 -0.45 -0.55 8.60 7.83 1j0qA31 GLU 11 HA -0.06 0.15 0.63 -0.75 4.29 4.26 1j0qA31 GLU 11 HB2 0.19 -0.07 0.15 -0.04 2.09 2.32 1j0qA31 GLU 11 HB3 0.04 0.01 -0.13 -0.04 1.99 1.87 1j0qA31 GLU 11 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1j0qA31 GLU 11 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 1j0qA31 ILE 12 H 0.19 0.54 0.01 -0.55 8.25 8.44 1j0qA31 ILE 12 HA 0.38 -0.02 0.14 -0.75 4.18 3.93 1j0qA31 ILE 12 HB 0.18 -0.00 0.03 -0.04 1.89 2.06 1j0qA31 ILE 12 HG12 0.48 -0.04 -0.20 -0.04 1.49 1.69 1j0qA31 ILE 12 HG13 0.46 0.03 -0.24 -0.04 1.21 1.41 1j0qA31 ILE 12 HG23 0.25 -0.01 -0.24 -0.04 0.93 0.89 1j0qA31 ILE 12 HD13 0.17 -0.01 -0.32 -0.04 0.88 0.68 1j0qA31 GLN 13 H 0.06 0.64 -0.16 -0.55 8.47 8.47 1j0qA31 GLN 13 HA 0.04 0.20 0.41 -0.75 4.36 4.25 1j0qA31 GLN 13 HB2 -0.00 0.06 -0.07 -0.04 2.15 2.10 1j0qA31 GLN 13 HB3 -0.00 0.00 -0.08 -0.04 2.02 1.90 1j0qA31 GLN 13 HG2 0.02 0.06 0.03 -0.04 2.40 2.47 1j0qA31 GLN 13 HG3 0.04 -0.02 -0.05 -0.04 2.39 2.32 1j0qA31 GLN 13 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1j0qA31 GLN 13 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1j0qA31 LYS 14 H -0.04 0.39 -0.65 -0.55 8.42 7.56 1j0qA31 LYS 14 HA -0.10 0.07 0.28 -0.75 4.32 3.82 1j0qA31 LYS 14 HB2 -0.07 0.15 0.13 -0.04 1.87 2.04 1j0qA31 LYS 14 HB3 -0.16 -0.02 0.16 -0.04 1.79 1.73 1j0qA31 LYS 14 HG2 -0.10 -0.05 0.09 -0.04 1.46 1.36 1j0qA31 LYS 14 HG3 -0.13 -0.07 0.15 -0.04 1.46 1.37 1j0qA31 LYS 14 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.56 1j0qA31 LYS 14 HD3 -0.06 0.03 -0.04 -0.04 1.68 1.56 1j0qA31 LYS 14 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.88 1j0qA31 LYS 14 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 1j0qA31 HIS 15 H -0.09 0.29 -0.44 -0.55 8.41 7.62 1j0qA31 HIS 15 HA -0.39 -0.03 0.79 -0.75 4.63 4.25 1j0qA31 HIS 15 HB2 -0.49 0.23 0.17 -0.04 3.26 3.15 1j0qA31 HIS 15 HB3 -0.45 -0.21 0.39 -0.04 3.20 2.89 1j0qA31 HIS 15 HD2 -1.25 0.17 -0.21 -0.04 6.97 5.65 1j0qA31 HIS 15 HE1 -0.41 0.01 -0.05 -0.04 7.75 7.25 1j0qA31 ASN 16 H -0.02 0.52 0.28 -0.55 8.53 8.76 1j0qA31 ASN 16 HA 0.02 -0.13 0.21 -0.75 4.76 4.11 1j0qA31 ASN 16 HB2 0.02 0.16 -0.03 -0.04 2.88 2.98 1j0qA31 ASN 16 HB3 0.07 -0.21 0.04 -0.04 2.79 2.65 1j0qA31 ASN 16 HD21 -0.01 -0.08 -0.12 -0.04 7.03 6.79 1j0qA31 ASN 16 HD22 -0.01 0.53 0.06 -0.04 7.74 8.27 1j0qA31 ASN 17 H -0.09 -0.14 -0.55 -0.55 8.53 7.21 1j0qA31 ASN 17 HA -0.04 0.08 0.57 -0.75 4.76 4.63 1j0qA31 ASN 17 HB2 -0.09 -0.01 -0.03 -0.04 2.88 2.71 1j0qA31 ASN 17 HB3 -0.06 -0.05 -0.04 -0.04 2.79 2.60 1j0qA31 ASN 17 HD21 -0.07 0.42 -0.16 -0.04 7.03 7.18 1j0qA31 ASN 17 HD22 -0.03 0.00 -0.08 -0.04 7.74 7.58 1j0qA31 SER 18 H -0.14 0.15 -0.02 -0.55 8.46 7.90 1j0qA31 SER 18 HA -0.07 0.19 0.60 -0.75 4.49 4.46 1j0qA31 SER 18 HB2 -0.11 0.04 0.00 -0.04 3.95 3.85 1j0qA31 SER 18 HB3 -0.09 0.06 0.01 -0.04 3.93 3.86 1j0qA31 LYS 19 H -0.23 0.09 0.10 -0.55 8.42 7.83 1j0qA31 LYS 19 HA -0.11 0.13 0.29 -0.75 4.32 3.88 1j0qA31 LYS 19 HB2 -0.26 0.03 0.04 -0.04 1.87 1.63 1j0qA31 LYS 19 HB3 -0.24 0.05 0.09 -0.04 1.79 1.65 1j0qA31 LYS 19 HG2 -0.48 0.03 0.21 -0.04 1.46 1.18 1j0qA31 LYS 19 HG3 -1.11 -0.10 0.23 -0.04 1.46 0.45 1j0qA31 LYS 19 HD2 -0.79 -0.03 0.03 -0.04 1.69 0.85 1j0qA31 LYS 19 HD3 -0.41 -0.00 0.05 -0.04 1.68 1.28 1j0qA31 LYS 19 HE2 -0.48 0.06 0.05 -0.04 2.99 2.57 1j0qA31 LYS 19 HE3 -1.26 0.09 -0.09 -0.04 2.99 1.68 1j0qA31 SER 20 H -0.13 0.24 0.18 -0.55 8.46 8.21 1j0qA31 SER 20 HA 0.04 0.16 0.31 -0.75 4.49 4.25 1j0qA31 SER 20 HB2 0.11 0.18 -0.20 -0.04 3.95 3.99 1j0qA31 SER 20 HB3 0.29 0.00 -0.09 -0.04 3.93 4.09 1j0qA31 THR 21 H 0.11 0.15 0.07 -0.55 8.28 8.06 1j0qA31 THR 21 HA 0.10 0.02 0.65 -0.75 4.39 4.41 1j0qA31 THR 21 HB 0.04 -0.31 0.26 -0.04 4.32 4.27 1j0qA31 THR 21 HG23 0.04 0.07 -0.09 -0.04 1.22 1.19 1j0qA31 TRP 22 H 0.27 0.14 0.33 -0.55 7.97 8.17 1j0qA31 TRP 22 HA -0.06 0.32 0.65 -0.75 4.62 4.77 1j0qA31 TRP 22 HB2 -0.01 0.04 0.20 -0.04 3.23 3.42 1j0qA31 TRP 22 HB3 -0.07 0.00 -0.08 -0.04 3.23 3.05 1j0qA31 TRP 22 HD1 -0.12 -0.16 -0.62 -0.04 7.22 6.27 1j0qA31 TRP 22 HE1 -0.28 0.02 -0.17 -0.04 10.20 9.73 1j0qA31 TRP 22 HE3 -0.13 -0.04 -0.16 -0.04 7.59 7.22 1j0qA31 TRP 22 HZ2 -0.53 0.05 -0.10 -0.04 7.44 6.82 1j0qA31 TRP 22 HZ3 -0.22 -0.11 -0.18 -0.04 7.13 6.59 1j0qA31 TRP 22 HH2 -1.15 0.01 -0.09 -0.04 7.19 5.92 1j0qA31 LEU 23 H 0.06 0.56 0.40 -0.55 8.37 8.84 1j0qA31 LEU 23 HA 0.05 0.21 0.65 -0.75 4.35 4.51 1j0qA31 LEU 23 HB2 -0.14 -0.06 -0.17 -0.04 1.64 1.24 1j0qA31 LEU 23 HB3 -0.04 0.16 -0.09 -0.04 1.64 1.63 1j0qA31 LEU 23 HG 0.00 -0.09 -0.58 -0.04 1.64 0.93 1j0qA31 LEU 23 HD13 -0.13 -0.00 -0.12 -0.04 0.93 0.64 1j0qA31 LEU 23 HD23 -0.07 0.01 -0.18 -0.04 0.89 0.61 1j0qA31 ILE 24 H -0.04 0.62 0.34 -0.55 8.25 8.61 1j0qA31 ILE 24 HA 0.01 0.36 0.97 -0.75 4.18 4.77 1j0qA31 ILE 24 HB -0.08 -0.18 0.11 -0.04 1.89 1.70 1j0qA31 ILE 24 HG12 0.05 0.01 -0.16 -0.04 1.49 1.34 1j0qA31 ILE 24 HG13 0.03 0.13 -0.23 -0.04 1.21 1.11 1j0qA31 ILE 24 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1j0qA31 ILE 24 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 1j0qA31 LEU 25 H -0.11 0.78 -0.01 -0.55 8.37 8.48 1j0qA31 LEU 25 HA -0.40 -0.07 0.72 -0.75 4.35 3.85 1j0qA31 LEU 25 HB2 -1.94 0.07 -0.05 -0.04 1.64 -0.32 1j0qA31 LEU 25 HB3 -0.59 0.05 0.00 -0.04 1.64 1.06 1j0qA31 LEU 25 HG -0.43 0.04 -0.13 -0.04 1.64 1.08 1j0qA31 LEU 25 HD13 -0.45 0.00 -0.47 -0.04 0.93 -0.03 1j0qA31 LEU 25 HD23 -1.34 0.02 -0.12 -0.04 0.89 -0.59 1j0qA31 HIS 26 H -0.38 0.04 0.05 -0.55 8.41 7.57 1j0qA31 HIS 26 HA -0.24 0.02 0.36 -0.75 4.63 4.02 1j0qA31 HIS 26 HB2 0.06 0.19 0.35 -0.04 3.26 3.82 1j0qA31 HIS 26 HB3 0.03 0.02 0.19 -0.04 3.20 3.40 1j0qA31 HIS 26 HD2 -0.02 0.14 -0.32 -0.04 6.97 6.73 1j0qA31 HIS 26 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 1j0qA31 TYR 27 H -0.35 0.00 -0.03 -0.55 8.29 7.36 1j0qA31 TYR 27 HA -0.01 -0.03 0.36 -0.75 4.56 4.13 1j0qA31 TYR 27 HB2 0.03 0.21 0.04 -0.04 3.06 3.30 1j0qA31 TYR 27 HB3 -0.03 0.03 0.07 -0.04 2.98 3.02 1j0qA31 TYR 27 HD2 0.01 0.05 -0.08 -0.04 7.15 7.09 1j0qA31 TYR 27 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1j0qA31 LYS 28 H 0.20 0.61 -0.61 -0.55 8.42 8.06 1j0qA31 LYS 28 HA 0.01 0.08 0.80 -0.75 4.32 4.45 1j0qA31 LYS 28 HB2 0.29 0.15 0.10 -0.04 1.87 2.37 1j0qA31 LYS 28 HB3 -0.13 0.04 0.04 -0.04 1.79 1.70 1j0qA31 LYS 28 HG2 -0.06 0.02 0.09 -0.04 1.46 1.47 1j0qA31 LYS 28 HG3 -0.08 0.07 0.17 -0.04 1.46 1.58 1j0qA31 LYS 28 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1j0qA31 LYS 28 HD3 0.09 -0.12 0.06 -0.04 1.68 1.67 1j0qA31 LYS 28 HE2 0.04 -0.01 0.06 -0.04 2.99 3.03 1j0qA31 LYS 28 HE3 0.08 -0.05 0.07 -0.04 2.99 3.05 1j0qA31 VAL 29 H -0.14 0.66 0.24 -0.55 8.24 8.46 1j0qA31 VAL 29 HA 0.08 0.24 0.83 -0.75 4.13 4.52 1j0qA31 VAL 29 HB -0.26 -0.13 -0.24 -0.04 2.12 1.44 1j0qA31 VAL 29 HG13 -0.50 0.01 -0.23 -0.04 0.97 0.21 1j0qA31 VAL 29 HG23 0.01 0.00 -0.34 -0.04 0.95 0.58 1j0qA31 TYR 30 H 0.06 0.64 0.32 -0.55 8.29 8.76 1j0qA31 TYR 30 HA -0.15 0.33 0.59 -0.75 4.56 4.57 1j0qA31 TYR 30 HB2 -0.15 0.02 0.05 -0.04 3.06 2.94 1j0qA31 TYR 30 HB3 -0.12 0.01 -0.13 -0.04 2.98 2.70 1j0qA31 TYR 30 HD2 -0.11 -0.02 -0.27 -0.04 7.15 6.71 1j0qA31 TYR 30 HE2 -0.09 -0.01 -0.21 -0.04 6.85 6.51 1j0qA31 ASP 31 H -0.14 0.76 0.30 -0.55 8.40 8.77 1j0qA31 ASP 31 HA 0.03 0.17 0.76 -0.75 4.63 4.84 1j0qA31 ASP 31 HB2 -0.25 -0.02 -0.03 -0.04 2.71 2.36 1j0qA31 ASP 31 HB3 -0.04 0.11 0.04 -0.04 2.70 2.76 1j0qA31 LEU 32 H -0.02 0.37 0.22 -0.55 8.37 8.39 1j0qA31 LEU 32 HA -0.57 0.27 0.88 -0.75 4.35 4.18 1j0qA31 LEU 32 HB2 -0.10 -0.16 0.06 -0.04 1.64 1.41 1j0qA31 LEU 32 HB3 -0.48 0.03 0.01 -0.04 1.64 1.16 1j0qA31 LEU 32 HG -0.13 0.15 -0.09 -0.04 1.64 1.52 1j0qA31 LEU 32 HD13 -0.10 0.00 -0.13 -0.04 0.93 0.67 1j0qA31 LEU 32 HD23 -0.47 0.06 -0.47 -0.04 0.89 -0.04 1j0qA31 THR 33 H -0.02 0.24 0.18 -0.55 8.28 8.13 1j0qA31 THR 33 HA 0.01 0.07 0.42 -0.75 4.39 4.15 1j0qA31 THR 33 HB 0.03 0.18 0.14 -0.04 4.32 4.62 1j0qA31 THR 33 HG23 0.01 0.07 -0.05 -0.04 1.22 1.21 1j0qA31 LYS 34 H 0.01 0.73 0.38 -0.55 8.42 8.99 1j0qA31 LYS 34 HA 0.01 0.08 0.36 -0.75 4.32 4.02 1j0qA31 LYS 34 HB2 0.06 0.07 0.09 -0.04 1.87 2.05 1j0qA31 LYS 34 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 1j0qA31 LYS 34 HG2 0.03 -0.00 0.08 -0.04 1.46 1.53 1j0qA31 LYS 34 HG3 0.03 0.03 0.18 -0.04 1.46 1.65 1j0qA31 LYS 34 HD2 0.06 0.04 0.05 -0.04 1.69 1.80 1j0qA31 LYS 34 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1j0qA31 LYS 34 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1j0qA31 LYS 34 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 1j0qA31 PHE 35 H 0.07 0.04 -0.76 -0.55 8.34 7.14 1j0qA31 PHE 35 HA 0.08 0.13 0.34 -0.75 4.62 4.42 1j0qA31 PHE 35 HB2 -0.12 0.07 -0.01 -0.04 3.15 3.04 1j0qA31 PHE 35 HB3 -0.08 -0.01 -0.12 -0.04 3.06 2.81 1j0qA31 PHE 35 HD2 0.20 0.02 -0.11 -0.04 7.28 7.34 1j0qA31 PHE 35 HE2 0.29 0.01 -0.05 -0.04 7.38 7.58 1j0qA31 PHE 35 HZ 0.19 0.01 -0.06 -0.04 7.32 7.42 1j0qA31 LEU 36 H 0.04 0.24 -0.41 -0.55 8.37 7.69 1j0qA31 LEU 36 HA 0.08 0.05 0.30 -0.75 4.35 4.02 1j0qA31 LEU 36 HB2 0.01 0.19 0.06 -0.04 1.64 1.86 1j0qA31 LEU 36 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.58 1j0qA31 LEU 36 HG 0.02 -0.20 0.11 -0.04 1.64 1.54 1j0qA31 LEU 36 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1j0qA31 LEU 36 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1j0qA31 GLU 37 H -0.04 0.23 -0.48 -0.55 8.60 7.77 1j0qA31 GLU 37 HA -0.02 0.02 0.33 -0.75 4.29 3.87 1j0qA31 GLU 37 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.08 1j0qA31 GLU 37 HB3 -0.06 0.09 0.06 -0.04 1.99 2.03 1j0qA31 GLU 37 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 1j0qA31 GLU 37 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 1j0qA31 GLU 38 H -0.24 0.17 -0.27 -0.55 8.60 7.71 1j0qA31 GLU 38 HA -0.13 0.05 0.43 -0.75 4.29 3.89 1j0qA31 GLU 38 HB2 -0.33 -0.03 0.07 -0.04 2.09 1.77 1j0qA31 GLU 38 HB3 -1.07 0.05 0.12 -0.04 1.99 1.06 1j0qA31 GLU 38 HG2 -0.21 -0.02 -0.17 -0.04 2.34 1.90 1j0qA31 GLU 38 HG3 -0.12 0.00 0.02 -0.04 2.34 2.20 1j0qA31 HIS 39 H -0.16 0.54 -0.09 -0.55 8.41 8.16 1j0qA31 HIS 39 HA 0.10 -0.03 0.13 -0.75 4.63 4.08 1j0qA31 HIS 39 HB2 0.17 0.00 -0.08 -0.04 3.26 3.32 1j0qA31 HIS 39 HB3 0.07 0.06 0.01 -0.04 3.20 3.31 1j0qA31 HIS 39 HD2 0.55 0.02 -0.04 -0.04 6.97 7.45 1j0qA31 HIS 39 HE1 0.21 0.04 -0.08 -0.04 7.75 7.87 1j0qA31 PRO 40 HA -0.07 0.13 0.38 -0.51 4.44 4.37 1j0qA31 PRO 40 HB2 -0.10 -0.03 0.05 -0.04 2.28 2.16 1j0qA31 PRO 40 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1j0qA31 PRO 40 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 1j0qA31 PRO 40 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1j0qA31 PRO 40 HD2 0.08 -0.01 0.14 -0.04 3.68 3.85 1j0qA31 PRO 40 HD3 0.06 0.20 -0.01 -0.04 3.65 3.86 1j0qA31 GLY 41 H -0.87 0.04 -0.29 -0.55 8.43 6.76 1j0qA31 GLY 41 HA2 -0.07 0.03 0.39 -0.51 4.01 3.84 1j0qA31 GLY 41 HA3 -0.17 -0.01 0.21 -0.51 4.01 3.53 1j0qA31 GLY 42 H -0.04 0.50 -0.38 -0.55 8.43 7.96 1j0qA31 GLY 42 HA2 0.07 0.11 0.31 -0.51 4.01 3.99 1j0qA31 GLY 42 HA3 0.08 0.07 0.70 -0.51 4.01 4.35 1j0qA31 GLU 43 H 0.08 0.15 0.12 -0.55 8.60 8.40 1j0qA31 GLU 43 HA 0.11 0.14 0.63 -0.75 4.29 4.41 1j0qA31 GLU 43 HB2 0.06 0.15 0.02 -0.04 2.09 2.28 1j0qA31 GLU 43 HB3 0.04 0.02 0.14 -0.04 1.99 2.15 1j0qA31 GLU 43 HG2 0.03 -0.06 -0.06 -0.04 2.34 2.21 1j0qA31 GLU 43 HG3 0.03 0.05 -0.04 -0.04 2.34 2.34 1j0qA31 GLU 44 H 0.05 0.18 0.10 -0.55 8.60 8.38 1j0qA31 GLU 44 HA 0.03 0.08 0.22 -0.75 4.29 3.87 1j0qA31 GLU 44 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 1j0qA31 GLU 44 HB3 0.03 0.08 -0.03 -0.04 1.99 2.02 1j0qA31 GLU 44 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 1j0qA31 GLU 44 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 1j0qA31 VAL 45 H 0.07 0.11 -0.31 -0.55 8.24 7.56 1j0qA31 VAL 45 HA 0.05 0.06 0.38 -0.75 4.13 3.87 1j0qA31 VAL 45 HB 0.08 -0.01 0.02 -0.04 2.12 2.16 1j0qA31 VAL 45 HG13 0.16 0.02 -0.31 -0.04 0.97 0.80 1j0qA31 VAL 45 HG23 0.10 0.00 -0.08 -0.04 0.95 0.94 1j0qA31 LEU 46 H 0.09 0.41 -0.40 -0.55 8.37 7.93 1j0qA31 LEU 46 HA 0.02 0.04 0.59 -0.75 4.35 4.25 1j0qA31 LEU 46 HB2 0.02 0.10 0.15 -0.04 1.64 1.86 1j0qA31 LEU 46 HB3 -0.03 -0.09 -0.08 -0.04 1.64 1.39 1j0qA31 LEU 46 HG 0.08 0.19 0.04 -0.04 1.64 1.91 1j0qA31 LEU 46 HD13 -0.33 -0.04 -0.04 -0.04 0.93 0.48 1j0qA31 LEU 46 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 1j0qA31 ARG 47 H 0.04 0.48 -0.07 -0.55 8.46 8.35 1j0qA31 ARG 47 HA 0.02 -0.07 0.18 -0.75 4.34 3.72 1j0qA31 ARG 47 HB2 0.02 -0.09 -0.07 -0.04 1.90 1.72 1j0qA31 ARG 47 HB3 0.02 0.04 0.10 -0.04 1.80 1.93 1j0qA31 ARG 47 HG2 0.01 -0.10 -0.02 -0.04 1.67 1.52 1j0qA31 ARG 47 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.51 1j0qA31 ARG 47 HD2 0.01 -0.02 -0.24 -0.04 3.22 2.92 1j0qA31 ARG 47 HD3 0.01 0.06 -0.06 -0.04 3.22 3.19 1j0qA31 GLU 48 H 0.02 0.67 -0.11 -0.55 8.60 8.64 1j0qA31 GLU 48 HA 0.01 0.00 0.39 -0.75 4.29 3.94 1j0qA31 GLU 48 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 1j0qA31 GLU 48 HB3 0.03 0.15 0.02 -0.04 1.99 2.14 1j0qA31 GLU 48 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.22 1j0qA31 GLU 48 HG3 0.01 0.03 -0.24 -0.04 2.34 2.10 1j0qA31 GLN 49 H 0.01 0.33 -0.38 -0.55 8.47 7.88 1j0qA31 GLN 49 HA -0.00 0.03 0.59 -0.75 4.36 4.23 1j0qA31 GLN 49 HB2 -0.02 0.06 0.07 -0.04 2.15 2.23 1j0qA31 GLN 49 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.94 1j0qA31 GLN 49 HG2 0.01 0.16 0.08 -0.04 2.40 2.61 1j0qA31 GLN 49 HG3 -0.02 -0.12 0.06 -0.04 2.39 2.28 1j0qA31 GLN 49 HE21 0.00 0.05 -0.36 -0.04 6.97 6.62 1j0qA31 GLN 49 HE22 -0.00 -0.08 -0.04 -0.04 7.69 7.54 1j0qA31 ALA 50 H 0.01 0.42 -0.08 -0.55 8.40 8.20 1j0qA31 ALA 50 HA 0.04 -0.03 0.55 -0.75 4.34 4.13 1j0qA31 ALA 50 HB3 0.04 -0.03 -0.02 -0.04 1.41 1.36 1j0qA31 GLY 51 H 0.12 0.52 0.33 -0.55 8.43 8.86 1j0qA31 GLY 51 HA2 0.12 -0.07 0.07 -0.51 4.01 3.62 1j0qA31 GLY 51 HA3 0.05 0.12 0.56 -0.51 4.01 4.23 1j0qA31 GLY 52 H 0.06 0.18 0.04 -0.55 8.43 8.16 1j0qA31 GLY 52 HA2 0.03 -0.09 0.29 -0.51 4.01 3.74 1j0qA31 GLY 52 HA3 0.02 0.24 0.38 -0.51 4.01 4.13 1j0qA31 ASP 53 H -0.01 0.19 0.21 -0.55 8.40 8.24 1j0qA31 ASP 53 HA -0.07 -0.02 0.78 -0.75 4.63 4.57 1j0qA31 ASP 53 HB2 -0.06 0.02 0.17 -0.04 2.71 2.80 1j0qA31 ASP 53 HB3 -0.05 0.10 0.19 -0.04 2.70 2.90 1j0qA31 ALA 54 H -0.14 0.62 0.40 -0.55 8.40 8.72 1j0qA31 ALA 54 HA -0.08 0.12 0.35 -0.75 4.34 3.97 1j0qA31 ALA 54 HB3 -0.10 0.04 -0.01 -0.04 1.41 1.31 1j0qA31 THR 55 H -0.18 0.11 0.21 -0.55 8.28 7.87 1j0qA31 THR 55 HA -0.33 0.10 0.40 -0.75 4.39 3.81 1j0qA31 THR 55 HB -0.27 0.01 0.22 -0.04 4.32 4.23 1j0qA31 THR 55 HG23 -0.86 0.05 -0.03 -0.04 1.22 0.35 1j0qA31 GLU 56 H -0.13 0.11 0.02 -0.55 8.60 8.05 1j0qA31 GLU 56 HA -0.05 0.09 0.40 -0.75 4.29 3.97 1j0qA31 GLU 56 HB2 -0.06 0.02 0.12 -0.04 2.09 2.13 1j0qA31 GLU 56 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 1j0qA31 GLU 56 HG2 -0.00 0.04 -0.12 -0.04 2.34 2.21 1j0qA31 GLU 56 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1j0qA31 ASN 57 H -0.06 0.02 -0.29 -0.55 8.53 7.65 1j0qA31 ASN 57 HA -0.08 0.04 0.17 -0.75 4.76 4.14 1j0qA31 ASN 57 HB2 -0.07 -0.04 0.04 -0.04 2.88 2.77 1j0qA31 ASN 57 HB3 -0.09 0.08 0.04 -0.04 2.79 2.78 1j0qA31 ASN 57 HD21 -0.04 0.02 0.01 -0.04 7.03 6.97 1j0qA31 ASN 57 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.66 1j0qA31 PHE 58 H 0.03 0.57 -0.21 -0.55 8.34 8.18 1j0qA31 PHE 58 HA -0.06 0.00 0.38 -0.75 4.62 4.19 1j0qA31 PHE 58 HB2 -0.22 0.00 0.08 -0.04 3.15 2.97 1j0qA31 PHE 58 HB3 -0.19 0.09 0.16 -0.04 3.06 3.08 1j0qA31 PHE 58 HD2 -0.37 -0.01 -0.06 -0.04 7.28 6.80 1j0qA31 PHE 58 HE2 -0.41 -0.03 -0.11 -0.04 7.38 6.80 1j0qA31 PHE 58 HZ -0.16 0.02 -0.36 -0.04 7.32 6.78 1j0qA31 GLU 59 H 0.04 0.48 -0.01 -0.55 8.60 8.57 1j0qA31 GLU 59 HA -0.24 0.02 0.31 -0.75 4.29 3.62 1j0qA31 GLU 59 HB2 0.03 0.05 0.19 -0.04 2.09 2.32 1j0qA31 GLU 59 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.98 1j0qA31 GLU 59 HG2 0.32 0.01 0.04 -0.04 2.34 2.67 1j0qA31 GLU 59 HG3 0.34 -0.05 -0.01 -0.04 2.34 2.59 1j0qA31 ASP 60 H 0.01 0.61 0.02 -0.55 8.40 8.50 1j0qA31 ASP 60 HA 0.04 -0.02 0.39 -0.75 4.63 4.28 1j0qA31 ASP 60 HB2 0.05 -0.08 -0.02 -0.04 2.71 2.61 1j0qA31 ASP 60 HB3 0.10 0.14 0.03 -0.04 2.70 2.92 1j0qA31 HIS 61 H 0.21 0.47 -0.26 -0.55 8.41 8.29 1j0qA31 HIS 61 HA -0.05 -0.00 0.26 -0.75 4.63 4.08 1j0qA31 HIS 61 HB2 0.10 0.18 0.13 -0.04 3.26 3.64 1j0qA31 HIS 61 HB3 -0.19 -0.09 0.09 -0.04 3.20 2.97 1j0qA31 HIS 61 HD2 0.06 -0.05 -0.01 -0.04 6.97 6.92 1j0qA31 HIS 61 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.65 1j0qA31 GLY 62 H -0.01 0.52 -0.69 -0.55 8.43 7.71 1j0qA31 GLY 62 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 1j0qA31 GLY 62 HA3 -0.06 -0.01 0.24 -0.51 4.01 3.68 1j0qA31 HIS 63 H -0.05 0.18 -0.18 -0.55 8.41 7.81 1j0qA31 HIS 63 HA -0.04 0.00 0.30 -0.75 4.63 4.13 1j0qA31 HIS 63 HB2 -0.66 0.03 -0.00 -0.04 3.26 2.59 1j0qA31 HIS 63 HB3 -0.11 -0.08 -0.07 -0.04 3.20 2.89 1j0qA31 HIS 63 HD2 0.21 -0.09 -0.01 -0.04 6.97 7.04 1j0qA31 HIS 63 HE1 0.18 0.00 -0.01 -0.04 7.75 7.88 1j0qA31 SER 64 H 0.08 0.06 0.16 -0.55 8.46 8.22 1j0qA31 SER 64 HA 0.02 0.21 0.43 -0.75 4.49 4.39 1j0qA31 SER 64 HB2 0.03 0.15 0.16 -0.04 3.95 4.25 1j0qA31 SER 64 HB3 0.07 -0.12 0.07 -0.04 3.93 3.91 1j0qA31 THR 65 H 0.02 0.18 0.18 -0.55 8.28 8.12 1j0qA31 THR 65 HA 0.02 0.13 0.47 -0.75 4.39 4.25 1j0qA31 THR 65 HB 0.01 0.04 0.08 -0.04 4.32 4.41 1j0qA31 THR 65 HG23 0.01 0.04 0.10 -0.04 1.22 1.32 1j0qA31 ASP 66 H 0.03 0.13 -0.09 -0.55 8.40 7.92 1j0qA31 ASP 66 HA 0.00 0.07 0.31 -0.75 4.63 4.26 1j0qA31 ASP 66 HB2 0.06 0.01 -0.01 -0.04 2.71 2.73 1j0qA31 ASP 66 HB3 0.04 0.08 0.02 -0.04 2.70 2.79 1j0qA31 ALA 67 H 0.07 0.12 -0.46 -0.55 8.40 7.59 1j0qA31 ALA 67 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1j0qA31 ALA 67 HB3 0.24 0.04 0.01 -0.04 1.41 1.65 1j0qA31 ARG 68 H 0.08 0.51 -0.20 -0.55 8.46 8.31 1j0qA31 ARG 68 HA 0.28 0.01 0.47 -0.75 4.34 4.35 1j0qA31 ARG 68 HB2 0.06 0.11 0.16 -0.04 1.90 2.19 1j0qA31 ARG 68 HB3 0.06 -0.05 0.05 -0.04 1.80 1.82 1j0qA31 ARG 68 HG2 0.18 -0.05 -0.03 -0.04 1.67 1.74 1j0qA31 ARG 68 HG3 0.08 -0.04 -0.10 -0.04 1.67 1.56 1j0qA31 ARG 68 HD2 -0.01 0.23 -0.19 -0.04 3.22 3.21 1j0qA31 ARG 68 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.07 1j0qA31 GLU 69 H -0.00 0.66 0.07 -0.55 8.60 8.78 1j0qA31 GLU 69 HA -0.05 -0.00 0.45 -0.75 4.29 3.94 1j0qA31 GLU 69 HB2 -0.05 0.10 0.11 -0.04 2.09 2.20 1j0qA31 GLU 69 HB3 -0.06 -0.00 -0.01 -0.04 1.99 1.88 1j0qA31 GLU 69 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.11 1j0qA31 GLU 69 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1j0qA31 LEU 70 H -0.17 0.65 -0.24 -0.55 8.37 8.07 1j0qA31 LEU 70 HA -0.48 -0.02 0.35 -0.75 4.35 3.44 1j0qA31 LEU 70 HB2 -0.36 0.07 0.24 -0.04 1.64 1.55 1j0qA31 LEU 70 HB3 -1.12 -0.01 -0.01 -0.04 1.64 0.46 1j0qA31 LEU 70 HG -0.38 -0.05 -0.01 -0.04 1.64 1.15 1j0qA31 LEU 70 HD13 -0.36 -0.01 0.01 -0.04 0.93 0.53 1j0qA31 LEU 70 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 1j0qA31 SER 71 H -0.26 0.55 -0.21 -0.55 8.46 7.99 1j0qA31 SER 71 HA -0.05 -0.05 0.32 -0.75 4.49 3.96 1j0qA31 SER 71 HB2 -0.19 -0.11 0.03 -0.04 3.95 3.64 1j0qA31 SER 71 HB3 -0.25 0.07 0.13 -0.04 3.93 3.85 1j0qA31 LYS 72 H -0.11 0.45 -0.33 -0.55 8.42 7.88 1j0qA31 LYS 72 HA -0.10 -0.02 0.42 -0.75 4.32 3.87 1j0qA31 LYS 72 HB2 -0.09 0.09 0.19 -0.04 1.87 2.02 1j0qA31 LYS 72 HB3 -0.07 -0.06 0.07 -0.04 1.79 1.69 1j0qA31 LYS 72 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1j0qA31 LYS 72 HG3 -0.03 0.19 0.09 -0.04 1.46 1.67 1j0qA31 LYS 72 HD2 -0.04 -0.00 0.05 -0.04 1.69 1.66 1j0qA31 LYS 72 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1j0qA31 LYS 72 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1j0qA31 LYS 72 HE3 -0.01 -0.03 -0.20 -0.04 2.99 2.72 1j0qA31 THR 73 H -0.19 0.42 -0.02 -0.55 8.28 7.94 1j0qA31 THR 73 HA -0.07 0.05 0.42 -0.75 4.39 4.03 1j0qA31 THR 73 HB -0.09 -0.05 0.11 -0.04 4.32 4.25 1j0qA31 THR 73 HG23 -0.16 -0.00 0.03 -0.04 1.22 1.05 1j0qA31 PHE 74 H -0.12 0.44 -0.33 -0.55 8.34 7.77 1j0qA31 PHE 74 HA -0.09 0.04 0.59 -0.75 4.62 4.41 1j0qA31 PHE 74 HB2 -0.03 0.09 0.05 -0.04 3.15 3.22 1j0qA31 PHE 74 HB3 -0.06 -0.09 0.10 -0.04 3.06 2.97 1j0qA31 PHE 74 HD2 -0.10 -0.02 -0.13 -0.04 7.28 7.00 1j0qA31 PHE 74 HE2 -0.28 -0.05 -0.07 -0.04 7.38 6.94 1j0qA31 PHE 74 HZ -0.62 -0.06 -0.05 -0.04 7.32 6.54 1j0qA31 ILE 75 H -0.23 0.48 -0.27 -0.55 8.25 7.68 1j0qA31 ILE 75 HA -0.64 0.04 0.72 -0.75 4.18 3.55 1j0qA31 ILE 75 HB -0.28 0.20 0.24 -0.04 1.89 2.01 1j0qA31 ILE 75 HG12 -1.17 -0.13 0.03 -0.04 1.49 0.18 1j0qA31 ILE 75 HG13 -1.12 0.19 0.11 -0.04 1.21 0.35 1j0qA31 ILE 75 HG23 -0.26 -0.05 -0.01 -0.04 0.93 0.57 1j0qA31 ILE 75 HD13 -0.21 -0.03 0.06 -0.04 0.88 0.67 1j0qA31 ILE 76 H -0.34 0.56 0.50 -0.55 8.25 8.41 1j0qA31 ILE 76 HA -0.12 0.19 0.82 -0.75 4.18 4.32 1j0qA31 ILE 76 HB -0.04 -0.08 0.04 -0.04 1.89 1.77 1j0qA31 ILE 76 HG12 -0.43 0.09 -0.06 -0.04 1.49 1.04 1j0qA31 ILE 76 HG13 -0.48 -0.03 -0.19 -0.04 1.21 0.47 1j0qA31 ILE 76 HG23 -0.08 0.06 -0.10 -0.04 0.93 0.77 1j0qA31 ILE 76 HD13 -1.56 -0.04 -0.24 -0.04 0.88 -1.00 1j0qA31 GLY 77 H -0.32 0.31 0.35 -0.55 8.43 8.22 1j0qA31 GLY 77 HA2 -0.62 0.02 0.67 -0.51 4.01 3.56 1j0qA31 GLY 77 HA3 -0.95 0.00 0.08 -0.51 4.01 2.64 1j0qA31 GLU 78 H -0.39 0.15 0.26 -0.55 8.60 8.07 1j0qA31 GLU 78 HA -0.12 0.11 0.66 -0.75 4.29 4.18 1j0qA31 GLU 78 HB2 -0.65 -0.04 -0.08 -0.04 2.09 1.28 1j0qA31 GLU 78 HB3 -0.13 0.13 -0.05 -0.04 1.99 1.90 1j0qA31 GLU 78 HG2 -0.02 0.13 0.02 -0.04 2.34 2.42 1j0qA31 GLU 78 HG3 0.08 -0.13 -0.38 -0.04 2.34 1.87 1j0qA31 LEU 79 H -0.04 0.80 0.24 -0.55 8.37 8.82 1j0qA31 LEU 79 HA 0.04 0.07 0.54 -0.75 4.35 4.24 1j0qA31 LEU 79 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 1j0qA31 LEU 79 HB3 0.11 -0.00 0.21 -0.04 1.64 1.92 1j0qA31 LEU 79 HG 0.07 -0.02 0.01 -0.04 1.64 1.66 1j0qA31 LEU 79 HD13 0.13 0.02 0.02 -0.04 0.93 1.07 1j0qA31 LEU 79 HD23 0.07 0.04 0.05 -0.04 0.89 1.01 1j0qA31 HIS 80 H 0.08 0.37 0.39 -0.55 8.41 8.71 1j0qA31 HIS 80 HA -0.35 0.16 0.21 -0.75 4.63 3.90 1j0qA31 HIS 80 HB2 -0.00 0.07 -0.11 -0.04 3.26 3.18 1j0qA31 HIS 80 HB3 0.01 -0.18 0.12 -0.04 3.20 3.10 1j0qA31 HIS 80 HD2 0.04 -0.05 -0.02 -0.04 6.97 6.89 1j0qA31 HIS 80 HE1 0.17 0.10 0.01 -0.04 7.75 7.98 1j0qA31 PRO 81 HA -0.17 0.20 0.55 -0.51 4.44 4.51 1j0qA31 PRO 81 HB2 -0.20 0.03 -0.05 -0.04 2.28 2.02 1j0qA31 PRO 81 HB3 -0.14 0.06 0.03 -0.04 2.02 1.93 1j0qA31 PRO 81 HG2 -0.03 0.07 0.03 -0.04 2.03 2.06 1j0qA31 PRO 81 HG3 -0.10 0.09 0.00 -0.04 2.03 1.98 1j0qA31 PRO 81 HD2 -1.29 0.07 0.19 -0.04 3.68 2.61 1j0qA31 PRO 81 HD3 -0.54 0.15 0.14 -0.04 3.65 3.36 1j0qA31 ASP 82 H -0.42 0.11 -0.05 -0.55 8.40 7.49 1j0qA31 ASP 82 HA -0.01 0.16 0.52 -0.75 4.63 4.55 1j0qA31 ASP 82 HB2 0.10 0.00 0.09 -0.04 2.71 2.87 1j0qA31 ASP 82 HB3 0.27 -0.06 0.00 -0.04 2.70 2.87 1j0qA31 ASP 83 H 0.02 -0.07 -0.95 -0.55 8.40 6.86 1j0qA31 ASP 83 HA 0.06 0.12 0.47 -0.75 4.63 4.53 1j0qA31 ASP 83 HB2 0.11 0.09 -0.01 -0.04 2.71 2.86 1j0qA31 ASP 83 HB3 0.08 -0.05 0.18 -0.04 2.70 2.87 1j0qA31 ARG 84 H 0.05 0.08 -0.00 -0.55 8.46 8.04 1j0qA31 ARG 84 HA 0.10 -0.05 0.17 -0.75 4.34 3.81 1j0qA31 ARG 84 HB2 0.00 0.12 -0.01 -0.04 1.90 1.97 1j0qA31 ARG 84 HB3 -0.02 0.24 -0.30 -0.04 1.80 1.68 1j0qA31 ARG 84 HG2 0.15 -0.05 0.04 -0.04 1.67 1.77 1j0qA31 ARG 84 HG3 -0.02 -0.04 0.00 -0.04 1.67 1.56 1j0qA31 ARG 84 HD2 -0.08 -0.05 0.01 -0.04 3.22 3.05 1j0qA31 ARG 84 HD3 -0.13 0.00 0.00 -0.04 3.22 3.05