============================================================================= 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 -10.151 12.034 2.082 -99.200 -91.000 TYR 5 0.840 -5.195 9.939 -5.167 -99.200 -91.000 HIS 13 0.900 -3.913 4.836 -9.538 -99.200 -91.000 TRP 20 1.040 -2.219 4.483 -5.763 -99.200 -91.000 TRP6 20 1.020 -3.924 6.101 -6.204 -99.200 -91.000 HIS 24 0.900 -2.766 1.598 10.245 -99.200 -91.000 TYR 25 0.840 -11.222 3.599 6.791 -99.200 -91.000 TYR 28 0.840 -0.262 4.191 4.035 -99.200 -91.000 PHE 33 1.000 9.414 -1.209 0.162 -99.200 -91.000 HIS 37 0.900 7.025 -6.234 0.721 -99.200 -91.000 PHE 56 1.000 2.640 -2.029 7.583 -99.200 -91.000 HIS 59 0.900 2.510 -10.516 6.450 -99.200 -91.000 HIS 61 0.900 5.052 -5.446 7.160 -99.200 -91.000 PHE 72 1.000 6.843 3.152 0.900 -99.200 -91.000 HIS 78 0.900 -14.239 10.800 -1.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0qA1 ALA 3 HA -0.05 -0.01 0.15 -0.75 4.34 3.68 1j0qA1 ALA 3 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.35 1j0qA1 VAL 4 H -0.07 0.31 0.17 -0.55 8.24 8.10 1j0qA1 VAL 4 HA -0.19 0.17 0.44 -0.75 4.13 3.79 1j0qA1 VAL 4 HB -0.56 -0.22 0.08 -0.04 2.12 1.38 1j0qA1 VAL 4 HG13 -0.22 0.03 -0.11 -0.04 0.97 0.63 1j0qA1 VAL 4 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 1j0qA1 LYS 5 H -0.30 -0.09 0.13 -0.55 8.42 7.60 1j0qA1 LYS 5 HA -0.14 0.19 0.84 -0.75 4.32 4.47 1j0qA1 LYS 5 HB2 -0.16 0.01 -0.12 -0.04 1.87 1.57 1j0qA1 LYS 5 HB3 -0.25 -0.10 0.18 -0.04 1.79 1.58 1j0qA1 LYS 5 HG2 -0.13 -0.04 0.08 -0.04 1.46 1.33 1j0qA1 LYS 5 HG3 -0.12 0.16 0.08 -0.04 1.46 1.54 1j0qA1 LYS 5 HD2 -0.21 -0.02 0.04 -0.04 1.69 1.46 1j0qA1 LYS 5 HD3 -0.78 -0.01 -0.13 -0.04 1.68 0.71 1j0qA1 LYS 5 HE2 -0.20 -0.03 0.17 -0.04 2.99 2.89 1j0qA1 LYS 5 HE3 -0.13 -0.06 0.07 -0.04 2.99 2.83 1j0qA1 TYR 6 H -0.33 -0.15 0.18 -0.55 8.29 7.43 1j0qA1 TYR 6 HA -0.11 -0.07 0.52 -0.75 4.56 4.15 1j0qA1 TYR 6 HB2 -0.01 0.14 -0.12 -0.04 3.06 3.03 1j0qA1 TYR 6 HB3 0.12 -0.04 0.03 -0.04 2.98 3.05 1j0qA1 TYR 6 HD2 0.02 0.06 -0.32 -0.04 7.15 6.87 1j0qA1 TYR 6 HE2 -0.05 0.17 -0.25 -0.04 6.85 6.68 1j0qA1 TYR 7 H 0.29 0.64 0.38 -0.55 8.29 9.06 1j0qA1 TYR 7 HA 0.09 0.10 0.68 -0.75 4.56 4.68 1j0qA1 TYR 7 HB2 -0.09 -0.05 -0.13 -0.04 3.06 2.75 1j0qA1 TYR 7 HB3 0.09 -0.03 -0.09 -0.04 2.98 2.91 1j0qA1 TYR 7 HD2 -0.18 -0.17 -0.06 -0.04 7.15 6.70 1j0qA1 TYR 7 HE2 -0.07 0.08 -0.03 -0.04 6.85 6.79 1j0qA1 THR 8 H 0.26 0.19 0.20 -0.55 8.28 8.39 1j0qA1 THR 8 HA 0.14 0.07 0.69 -0.75 4.39 4.54 1j0qA1 THR 8 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1j0qA1 THR 8 HG23 -0.34 0.05 0.02 -0.04 1.22 0.90 1j0qA1 LEU 9 H 0.12 0.17 0.20 -0.55 8.37 8.32 1j0qA1 LEU 9 HA 0.14 0.10 0.43 -0.75 4.35 4.27 1j0qA1 LEU 9 HB2 0.12 0.04 0.10 -0.04 1.64 1.86 1j0qA1 LEU 9 HB3 0.10 -0.03 0.17 -0.04 1.64 1.84 1j0qA1 LEU 9 HG 0.07 0.04 -0.06 -0.04 1.64 1.65 1j0qA1 LEU 9 HD13 0.07 0.02 -0.02 -0.04 0.93 0.97 1j0qA1 LEU 9 HD23 0.05 0.03 -0.12 -0.04 0.89 0.80 1j0qA1 GLU 10 H 0.07 0.03 -0.16 -0.55 8.60 7.99 1j0qA1 GLU 10 HA 0.03 0.13 0.35 -0.75 4.29 4.05 1j0qA1 GLU 10 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1j0qA1 GLU 10 HB3 0.04 -0.15 0.03 -0.04 1.99 1.87 1j0qA1 GLU 10 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1j0qA1 GLU 10 HG3 0.02 0.04 -0.23 -0.04 2.34 2.13 1j0qA1 GLU 11 H 0.09 0.02 -0.31 -0.55 8.60 7.86 1j0qA1 GLU 11 HA -0.01 0.12 0.60 -0.75 4.29 4.24 1j0qA1 GLU 11 HB2 0.26 -0.00 0.12 -0.04 2.09 2.43 1j0qA1 GLU 11 HB3 -0.27 0.05 -0.05 -0.04 1.99 1.68 1j0qA1 GLU 11 HG2 0.11 -0.11 0.05 -0.04 2.34 2.35 1j0qA1 GLU 11 HG3 0.24 0.04 0.06 -0.04 2.34 2.65 1j0qA1 ILE 12 H 0.18 0.54 -0.04 -0.55 8.25 8.38 1j0qA1 ILE 12 HA 0.34 0.03 0.10 -0.75 4.18 3.90 1j0qA1 ILE 12 HB 0.19 -0.02 0.02 -0.04 1.89 2.05 1j0qA1 ILE 12 HG12 0.39 -0.02 -0.22 -0.04 1.49 1.60 1j0qA1 ILE 12 HG13 0.45 -0.00 -0.20 -0.04 1.21 1.41 1j0qA1 ILE 12 HG23 0.22 -0.01 -0.29 -0.04 0.93 0.82 1j0qA1 ILE 12 HD13 0.23 -0.01 -0.37 -0.04 0.88 0.69 1j0qA1 GLN 13 H 0.08 0.59 -0.16 -0.55 8.47 8.43 1j0qA1 GLN 13 HA 0.04 0.16 0.44 -0.75 4.36 4.26 1j0qA1 GLN 13 HB2 0.03 0.00 0.04 -0.04 2.15 2.18 1j0qA1 GLN 13 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 1j0qA1 GLN 13 HG2 0.04 0.26 0.07 -0.04 2.40 2.72 1j0qA1 GLN 13 HG3 0.06 -0.11 0.01 -0.04 2.39 2.31 1j0qA1 GLN 13 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 1j0qA1 GLN 13 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.61 1j0qA1 LYS 14 H -0.00 0.16 -0.40 -0.55 8.42 7.62 1j0qA1 LYS 14 HA -0.06 0.02 0.36 -0.75 4.32 3.88 1j0qA1 LYS 14 HB2 -0.03 0.02 0.16 -0.04 1.87 1.98 1j0qA1 LYS 14 HB3 -0.01 0.06 0.27 -0.04 1.79 2.07 1j0qA1 LYS 14 HG2 -0.19 -0.02 -0.21 -0.04 1.46 1.01 1j0qA1 LYS 14 HG3 -0.11 -0.03 0.01 -0.04 1.46 1.29 1j0qA1 LYS 14 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 1j0qA1 LYS 14 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.51 1j0qA1 LYS 14 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1j0qA1 LYS 14 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1j0qA1 HIS 15 H -0.10 0.64 -0.21 -0.55 8.41 8.19 1j0qA1 HIS 15 HA -0.45 -0.02 0.44 -0.75 4.63 3.84 1j0qA1 HIS 15 HB2 -1.08 0.08 0.10 -0.04 3.26 2.33 1j0qA1 HIS 15 HB3 -1.38 -0.19 -0.05 -0.04 3.20 1.54 1j0qA1 HIS 15 HD2 -0.63 0.11 0.01 -0.04 6.97 6.41 1j0qA1 HIS 15 HE1 -0.37 0.02 -0.06 -0.04 7.75 7.30 1j0qA1 ASN 16 H -0.18 0.54 0.26 -0.55 8.53 8.61 1j0qA1 ASN 16 HA -0.03 -0.04 0.85 -0.75 4.76 4.79 1j0qA1 ASN 16 HB2 -0.02 0.13 -0.42 -0.04 2.88 2.53 1j0qA1 ASN 16 HB3 -0.05 0.05 -0.03 -0.04 2.79 2.72 1j0qA1 ASN 16 HD21 0.02 -0.21 -0.21 -0.04 7.03 6.59 1j0qA1 ASN 16 HD22 0.01 0.58 0.05 -0.04 7.74 8.34 1j0qA1 ASN 17 H -0.13 0.15 0.18 -0.55 8.53 8.18 1j0qA1 ASN 17 HA -0.05 0.14 0.80 -0.75 4.76 4.89 1j0qA1 ASN 17 HB2 -0.06 0.15 -0.28 -0.04 2.88 2.65 1j0qA1 ASN 17 HB3 -0.09 -0.01 0.10 -0.04 2.79 2.75 1j0qA1 ASN 17 HD21 -0.05 0.00 0.02 -0.04 7.03 6.96 1j0qA1 ASN 17 HD22 -0.04 -0.03 0.01 -0.04 7.74 7.64 1j0qA1 SER 18 H -0.05 0.13 0.02 -0.55 8.46 8.01 1j0qA1 SER 18 HA -0.04 -0.01 0.27 -0.75 4.49 3.96 1j0qA1 SER 18 HB2 -0.03 -0.02 -0.10 -0.04 3.95 3.76 1j0qA1 SER 18 HB3 -0.04 0.19 -0.24 -0.04 3.93 3.80 1j0qA1 LYS 19 H -0.08 -0.09 -0.12 -0.55 8.42 7.57 1j0qA1 LYS 19 HA -0.08 0.11 0.63 -0.75 4.32 4.23 1j0qA1 LYS 19 HB2 -0.17 -0.13 -0.28 -0.04 1.87 1.25 1j0qA1 LYS 19 HB3 -0.22 -0.01 -0.10 -0.04 1.79 1.42 1j0qA1 LYS 19 HG2 -0.09 0.31 -0.29 -0.04 1.46 1.35 1j0qA1 LYS 19 HG3 -0.13 -0.04 -0.06 -0.04 1.46 1.18 1j0qA1 LYS 19 HD2 -0.09 -0.08 0.04 -0.04 1.69 1.52 1j0qA1 LYS 19 HD3 -0.07 0.10 0.23 -0.04 1.68 1.90 1j0qA1 LYS 19 HE2 -0.06 0.06 0.05 -0.04 2.99 3.00 1j0qA1 LYS 19 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.85 1j0qA1 SER 20 H -0.18 0.32 0.10 -0.55 8.46 8.16 1j0qA1 SER 20 HA -0.01 0.08 0.24 -0.75 4.49 4.05 1j0qA1 SER 20 HB2 -0.55 -0.03 -0.05 -0.04 3.95 3.28 1j0qA1 SER 20 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1j0qA1 THR 21 H 0.10 0.11 -0.00 -0.55 8.28 7.93 1j0qA1 THR 21 HA 0.02 0.39 0.57 -0.75 4.39 4.62 1j0qA1 THR 21 HB 0.03 -0.27 0.15 -0.04 4.32 4.19 1j0qA1 THR 21 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 1j0qA1 TRP 22 H 0.20 0.80 0.32 -0.55 7.97 8.74 1j0qA1 TRP 22 HA -0.01 0.23 0.80 -0.75 4.62 4.87 1j0qA1 TRP 22 HB2 0.02 0.32 0.21 -0.04 3.23 3.74 1j0qA1 TRP 22 HB3 -0.02 -0.09 -0.03 -0.04 3.23 3.05 1j0qA1 TRP 22 HD1 -0.02 -0.10 -0.42 -0.04 7.22 6.64 1j0qA1 TRP 22 HE1 -0.03 0.00 -0.08 -0.04 10.20 10.05 1j0qA1 TRP 22 HE3 -0.24 -0.06 -0.21 -0.04 7.59 7.04 1j0qA1 TRP 22 HZ2 -0.57 0.04 -0.06 -0.04 7.44 6.81 1j0qA1 TRP 22 HZ3 -0.64 -0.14 -0.13 -0.04 7.13 6.17 1j0qA1 TRP 22 HH2 -1.58 0.02 -0.05 -0.04 7.19 5.53 1j0qA1 LEU 23 H 0.13 0.52 0.38 -0.55 8.37 8.85 1j0qA1 LEU 23 HA 0.09 0.08 0.60 -0.75 4.35 4.37 1j0qA1 LEU 23 HB2 -0.09 -0.08 -0.13 -0.04 1.64 1.31 1j0qA1 LEU 23 HB3 -0.01 0.15 0.11 -0.04 1.64 1.86 1j0qA1 LEU 23 HG 0.05 -0.03 -0.66 -0.04 1.64 0.95 1j0qA1 LEU 23 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.69 1j0qA1 LEU 23 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.68 1j0qA1 ILE 24 H 0.01 0.64 0.29 -0.55 8.25 8.63 1j0qA1 ILE 24 HA 0.11 0.38 0.96 -0.75 4.18 4.87 1j0qA1 ILE 24 HB -0.02 -0.14 0.09 -0.04 1.89 1.77 1j0qA1 ILE 24 HG12 0.14 0.04 -0.23 -0.04 1.49 1.40 1j0qA1 ILE 24 HG13 0.10 0.02 -0.31 -0.04 1.21 0.98 1j0qA1 ILE 24 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 1j0qA1 ILE 24 HD13 0.11 -0.02 -0.16 -0.04 0.88 0.76 1j0qA1 LEU 25 H -0.00 0.64 -0.03 -0.55 8.37 8.44 1j0qA1 LEU 25 HA -0.51 -0.03 0.72 -0.75 4.35 3.78 1j0qA1 LEU 25 HB2 -1.83 0.06 -0.03 -0.04 1.64 -0.20 1j0qA1 LEU 25 HB3 -0.85 0.06 -0.00 -0.04 1.64 0.81 1j0qA1 LEU 25 HG -0.65 0.00 -0.12 -0.04 1.64 0.83 1j0qA1 LEU 25 HD13 -0.43 0.02 -0.44 -0.04 0.93 0.03 1j0qA1 LEU 25 HD23 -1.44 0.02 -0.11 -0.04 0.89 -0.68 1j0qA1 HIS 26 H -0.36 0.07 0.04 -0.55 8.41 7.61 1j0qA1 HIS 26 HA -0.05 0.04 0.35 -0.75 4.63 4.20 1j0qA1 HIS 26 HB2 0.07 0.15 0.32 -0.04 3.26 3.76 1j0qA1 HIS 26 HB3 0.05 0.03 0.17 -0.04 3.20 3.40 1j0qA1 HIS 26 HD2 -0.03 0.18 -0.22 -0.04 6.97 6.85 1j0qA1 HIS 26 HE1 0.08 0.03 -0.05 -0.04 7.75 7.77 1j0qA1 TYR 27 H -0.12 -0.01 -0.08 -0.55 8.29 7.53 1j0qA1 TYR 27 HA 0.08 -0.05 0.32 -0.75 4.56 4.16 1j0qA1 TYR 27 HB2 0.08 0.14 -0.14 -0.04 3.06 3.10 1j0qA1 TYR 27 HB3 0.09 0.04 0.13 -0.04 2.98 3.19 1j0qA1 TYR 27 HD2 0.07 -0.02 0.02 -0.04 7.15 7.17 1j0qA1 TYR 27 HE2 0.05 -0.02 0.02 -0.04 6.85 6.86 1j0qA1 LYS 28 H 0.23 0.51 -0.68 -0.55 8.42 7.93 1j0qA1 LYS 28 HA 0.00 0.03 0.89 -0.75 4.32 4.48 1j0qA1 LYS 28 HB2 0.21 0.12 0.12 -0.04 1.87 2.28 1j0qA1 LYS 28 HB3 -0.27 0.03 0.02 -0.04 1.79 1.54 1j0qA1 LYS 28 HG2 -0.10 0.02 0.10 -0.04 1.46 1.44 1j0qA1 LYS 28 HG3 -0.18 0.13 0.23 -0.04 1.46 1.60 1j0qA1 LYS 28 HD2 -0.04 -0.10 0.05 -0.04 1.69 1.56 1j0qA1 LYS 28 HD3 0.03 0.06 0.10 -0.04 1.68 1.83 1j0qA1 LYS 28 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.86 1j0qA1 LYS 28 HE3 -0.06 0.02 0.05 -0.04 2.99 2.96 1j0qA1 VAL 29 H -0.17 0.66 0.04 -0.55 8.24 8.22 1j0qA1 VAL 29 HA 0.14 0.26 0.83 -0.75 4.13 4.60 1j0qA1 VAL 29 HB -0.13 -0.19 -0.40 -0.04 2.12 1.35 1j0qA1 VAL 29 HG13 -0.44 0.00 -0.30 -0.04 0.97 0.19 1j0qA1 VAL 29 HG23 0.11 0.02 -0.50 -0.04 0.95 0.54 1j0qA1 TYR 30 H 0.13 0.65 0.29 -0.55 8.29 8.81 1j0qA1 TYR 30 HA -0.12 0.31 0.63 -0.75 4.56 4.62 1j0qA1 TYR 30 HB2 -0.11 -0.01 0.07 -0.04 3.06 2.97 1j0qA1 TYR 30 HB3 -0.08 0.03 -0.12 -0.04 2.98 2.77 1j0qA1 TYR 30 HD2 -0.06 0.05 -0.14 -0.04 7.15 6.96 1j0qA1 TYR 30 HE2 -0.07 0.02 -0.24 -0.04 6.85 6.52 1j0qA1 ASP 31 H -0.15 0.67 0.34 -0.55 8.40 8.71 1j0qA1 ASP 31 HA 0.12 0.19 0.92 -0.75 4.63 5.10 1j0qA1 ASP 31 HB2 -0.28 -0.03 0.04 -0.04 2.71 2.41 1j0qA1 ASP 31 HB3 -0.04 0.12 0.08 -0.04 2.70 2.81 1j0qA1 LEU 32 H 0.03 0.28 0.15 -0.55 8.37 8.29 1j0qA1 LEU 32 HA -0.49 0.27 0.79 -0.75 4.35 4.17 1j0qA1 LEU 32 HB2 -0.08 -0.15 0.07 -0.04 1.64 1.43 1j0qA1 LEU 32 HB3 -0.48 0.00 0.04 -0.04 1.64 1.16 1j0qA1 LEU 32 HG -0.09 0.13 -0.17 -0.04 1.64 1.47 1j0qA1 LEU 32 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1j0qA1 LEU 32 HD23 -0.45 0.02 -0.41 -0.04 0.89 0.00 1j0qA1 THR 33 H -0.01 0.28 0.13 -0.55 8.28 8.13 1j0qA1 THR 33 HA 0.00 0.05 0.33 -0.75 4.39 4.02 1j0qA1 THR 33 HB 0.02 0.23 0.01 -0.04 4.32 4.54 1j0qA1 THR 33 HG23 -0.00 0.05 -0.25 -0.04 1.22 0.97 1j0qA1 LYS 34 H 0.00 0.81 0.17 -0.55 8.42 8.84 1j0qA1 LYS 34 HA 0.02 0.14 0.58 -0.75 4.32 4.31 1j0qA1 LYS 34 HB2 0.06 0.03 0.08 -0.04 1.87 2.00 1j0qA1 LYS 34 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 1j0qA1 LYS 34 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 1j0qA1 LYS 34 HG3 0.02 0.07 0.13 -0.04 1.46 1.64 1j0qA1 LYS 34 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1j0qA1 LYS 34 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1j0qA1 LYS 34 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1j0qA1 LYS 34 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1j0qA1 PHE 35 H 0.07 0.15 -0.31 -0.55 8.34 7.70 1j0qA1 PHE 35 HA 0.04 0.10 0.20 -0.75 4.62 4.20 1j0qA1 PHE 35 HB2 -0.23 0.10 0.04 -0.04 3.15 3.02 1j0qA1 PHE 35 HB3 -0.19 -0.01 -0.09 -0.04 3.06 2.72 1j0qA1 PHE 35 HD2 0.06 0.03 -0.09 -0.04 7.28 7.24 1j0qA1 PHE 35 HE2 0.17 0.03 -0.06 -0.04 7.38 7.48 1j0qA1 PHE 35 HZ 0.26 0.01 -0.05 -0.04 7.32 7.50 1j0qA1 LEU 36 H 0.01 0.02 -0.85 -0.55 8.37 7.00 1j0qA1 LEU 36 HA -0.04 0.07 0.21 -0.75 4.35 3.84 1j0qA1 LEU 36 HB2 -0.01 0.26 -0.13 -0.04 1.64 1.72 1j0qA1 LEU 36 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1j0qA1 LEU 36 HG -0.00 -0.26 -0.13 -0.04 1.64 1.22 1j0qA1 LEU 36 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.92 1j0qA1 LEU 36 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1j0qA1 GLU 37 H -0.05 0.47 -0.41 -0.55 8.60 8.06 1j0qA1 GLU 37 HA -0.04 0.02 0.38 -0.75 4.29 3.90 1j0qA1 GLU 37 HB2 -0.02 0.01 0.11 -0.04 2.09 2.16 1j0qA1 GLU 37 HB3 -0.03 0.00 0.04 -0.04 1.99 1.96 1j0qA1 GLU 37 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 1j0qA1 GLU 37 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.28 1j0qA1 GLU 38 H -0.20 0.14 -0.22 -0.55 8.60 7.77 1j0qA1 GLU 38 HA -0.09 0.05 0.34 -0.75 4.29 3.83 1j0qA1 GLU 38 HB2 -0.09 -0.04 0.06 -0.04 2.09 1.98 1j0qA1 GLU 38 HB3 -0.77 -0.01 0.12 -0.04 1.99 1.29 1j0qA1 GLU 38 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1j0qA1 GLU 38 HG3 0.17 -0.03 -0.03 -0.04 2.34 2.40 1j0qA1 HIS 39 H -0.65 0.61 0.00 -0.55 8.41 7.82 1j0qA1 HIS 39 HA -0.40 -0.02 0.18 -0.75 4.63 3.63 1j0qA1 HIS 39 HB2 -0.55 0.01 -0.10 -0.04 3.26 2.58 1j0qA1 HIS 39 HB3 -0.19 0.06 -0.08 -0.04 3.20 2.95 1j0qA1 HIS 39 HD2 0.37 0.03 -0.02 -0.04 6.97 7.31 1j0qA1 HIS 39 HE1 0.07 0.04 -0.09 -0.04 7.75 7.74 1j0qA1 PRO 40 HA -0.11 0.15 0.46 -0.51 4.44 4.43 1j0qA1 PRO 40 HB2 -0.12 -0.02 0.06 -0.04 2.28 2.15 1j0qA1 PRO 40 HB3 -0.07 0.04 0.10 -0.04 2.02 2.06 1j0qA1 PRO 40 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 1j0qA1 PRO 40 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1j0qA1 PRO 40 HD2 0.12 0.01 0.15 -0.04 3.68 3.93 1j0qA1 PRO 40 HD3 0.03 0.17 0.01 -0.04 3.65 3.81 1j0qA1 GLY 41 H -1.10 0.05 -0.26 -0.55 8.43 6.58 1j0qA1 GLY 41 HA2 -0.21 0.05 0.41 -0.51 4.01 3.76 1j0qA1 GLY 41 HA3 -0.51 -0.02 0.22 -0.51 4.01 3.19 1j0qA1 GLY 42 H -0.23 0.48 -0.59 -0.55 8.43 7.55 1j0qA1 GLY 42 HA2 -0.01 0.21 0.26 -0.51 4.01 3.97 1j0qA1 GLY 42 HA3 -0.00 -0.00 0.42 -0.51 4.01 3.91 1j0qA1 GLU 43 H 0.02 0.15 0.11 -0.55 8.60 8.35 1j0qA1 GLU 43 HA 0.06 0.10 0.59 -0.75 4.29 4.29 1j0qA1 GLU 43 HB2 0.01 0.10 0.03 -0.04 2.09 2.18 1j0qA1 GLU 43 HB3 0.01 -0.00 0.14 -0.04 1.99 2.09 1j0qA1 GLU 43 HG2 0.01 0.01 -0.21 -0.04 2.34 2.12 1j0qA1 GLU 43 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.20 1j0qA1 GLU 44 H 0.02 0.15 0.08 -0.55 8.60 8.30 1j0qA1 GLU 44 HA 0.01 0.09 0.24 -0.75 4.29 3.88 1j0qA1 GLU 44 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 1j0qA1 GLU 44 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1j0qA1 GLU 44 HG2 0.01 0.04 0.08 -0.04 2.34 2.42 1j0qA1 GLU 44 HG3 0.01 -0.05 0.12 -0.04 2.34 2.39 1j0qA1 VAL 45 H 0.04 0.16 -0.11 -0.55 8.24 7.78 1j0qA1 VAL 45 HA 0.04 0.05 0.36 -0.75 4.13 3.83 1j0qA1 VAL 45 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1j0qA1 VAL 45 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1j0qA1 VAL 45 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 1j0qA1 LEU 46 H 0.08 0.37 -0.29 -0.55 8.37 7.98 1j0qA1 LEU 46 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 1j0qA1 LEU 46 HB2 0.14 0.03 0.04 -0.04 1.64 1.80 1j0qA1 LEU 46 HB3 0.06 0.14 0.17 -0.04 1.64 1.96 1j0qA1 LEU 46 HG -0.02 -0.04 -0.18 -0.04 1.64 1.35 1j0qA1 LEU 46 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1j0qA1 LEU 46 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.41 1j0qA1 ARG 47 H 0.03 0.54 -0.26 -0.55 8.46 8.22 1j0qA1 ARG 47 HA 0.02 -0.03 0.34 -0.75 4.34 3.91 1j0qA1 ARG 47 HB2 0.01 -0.13 -0.12 -0.04 1.90 1.62 1j0qA1 ARG 47 HB3 0.01 0.09 -0.03 -0.04 1.80 1.84 1j0qA1 ARG 47 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 1j0qA1 ARG 47 HG3 -0.01 -0.16 -0.05 -0.04 1.67 1.42 1j0qA1 ARG 47 HD2 -0.02 -0.05 0.06 -0.04 3.22 3.17 1j0qA1 ARG 47 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.05 1j0qA1 GLU 48 H 0.02 0.45 -0.19 -0.55 8.60 8.34 1j0qA1 GLU 48 HA 0.01 0.13 0.58 -0.75 4.29 4.25 1j0qA1 GLU 48 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1j0qA1 GLU 48 HB3 0.03 0.09 0.13 -0.04 1.99 2.20 1j0qA1 GLU 48 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.22 1j0qA1 GLU 48 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 1j0qA1 GLN 49 H 0.03 0.32 -0.14 -0.55 8.47 8.13 1j0qA1 GLN 49 HA 0.03 0.04 0.60 -0.75 4.36 4.27 1j0qA1 GLN 49 HB2 0.03 0.06 0.10 -0.04 2.15 2.30 1j0qA1 GLN 49 HB3 0.02 -0.15 -0.00 -0.04 2.02 1.84 1j0qA1 GLN 49 HG2 0.05 0.20 0.04 -0.04 2.40 2.64 1j0qA1 GLN 49 HG3 0.06 -0.11 -0.02 -0.04 2.39 2.28 1j0qA1 GLN 49 HE21 0.03 0.05 -0.27 -0.04 6.97 6.74 1j0qA1 GLN 49 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.59 1j0qA1 ALA 50 H 0.02 0.21 -0.39 -0.55 8.40 7.70 1j0qA1 ALA 50 HA 0.04 -0.10 0.58 -0.75 4.34 4.10 1j0qA1 ALA 50 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1j0qA1 GLY 51 H 0.11 0.65 0.36 -0.55 8.43 9.01 1j0qA1 GLY 51 HA2 0.12 -0.12 0.01 -0.51 4.01 3.50 1j0qA1 GLY 51 HA3 0.05 0.14 0.42 -0.51 4.01 4.11 1j0qA1 GLY 52 H 0.07 0.21 0.04 -0.55 8.43 8.20 1j0qA1 GLY 52 HA2 0.06 -0.06 0.19 -0.51 4.01 3.68 1j0qA1 GLY 52 HA3 0.03 0.22 0.37 -0.51 4.01 4.12 1j0qA1 ASP 53 H 0.01 0.18 0.15 -0.55 8.40 8.20 1j0qA1 ASP 53 HA -0.06 0.07 0.83 -0.75 4.63 4.72 1j0qA1 ASP 53 HB2 -0.03 0.09 0.25 -0.04 2.71 2.97 1j0qA1 ASP 53 HB3 -0.09 -0.12 0.14 -0.04 2.70 2.58 1j0qA1 ALA 54 H -0.09 0.51 0.40 -0.55 8.40 8.67 1j0qA1 ALA 54 HA -0.01 0.17 0.77 -0.75 4.34 4.51 1j0qA1 ALA 54 HB3 -0.05 0.06 -0.02 -0.04 1.41 1.36 1j0qA1 THR 55 H -0.13 0.13 -0.04 -0.55 8.28 7.69 1j0qA1 THR 55 HA -0.29 0.09 0.39 -0.75 4.39 3.83 1j0qA1 THR 55 HB -0.17 0.03 0.17 -0.04 4.32 4.31 1j0qA1 THR 55 HG23 -0.50 0.04 -0.01 -0.04 1.22 0.71 1j0qA1 GLU 56 H -0.04 0.14 -0.06 -0.55 8.60 8.09 1j0qA1 GLU 56 HA 0.03 0.09 0.34 -0.75 4.29 4.00 1j0qA1 GLU 56 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1j0qA1 GLU 56 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 1j0qA1 GLU 56 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 1j0qA1 GLU 56 HG3 -0.03 -0.08 0.08 -0.04 2.34 2.27 1j0qA1 ASN 57 H 0.05 0.06 -0.30 -0.55 8.53 7.79 1j0qA1 ASN 57 HA 0.15 0.05 0.27 -0.75 4.76 4.48 1j0qA1 ASN 57 HB2 0.09 0.00 0.07 -0.04 2.88 2.99 1j0qA1 ASN 57 HB3 0.10 0.10 0.04 -0.04 2.79 2.99 1j0qA1 ASN 57 HD21 0.10 0.03 -0.00 -0.04 7.03 7.11 1j0qA1 ASN 57 HD22 0.17 0.01 -0.04 -0.04 7.74 7.84 1j0qA1 PHE 58 H 0.18 0.57 -0.19 -0.55 8.34 8.34 1j0qA1 PHE 58 HA 0.05 0.01 0.40 -0.75 4.62 4.33 1j0qA1 PHE 58 HB2 -0.18 0.04 0.09 -0.04 3.15 3.06 1j0qA1 PHE 58 HB3 -0.14 0.10 0.18 -0.04 3.06 3.16 1j0qA1 PHE 58 HD2 -0.37 0.01 -0.07 -0.04 7.28 6.81 1j0qA1 PHE 58 HE2 -0.27 -0.01 -0.12 -0.04 7.38 6.94 1j0qA1 PHE 58 HZ -0.09 -0.02 -0.32 -0.04 7.32 6.85 1j0qA1 GLU 59 H 0.17 0.54 -0.06 -0.55 8.60 8.70 1j0qA1 GLU 59 HA -0.03 0.01 0.45 -0.75 4.29 3.96 1j0qA1 GLU 59 HB2 0.08 0.10 0.16 -0.04 2.09 2.39 1j0qA1 GLU 59 HB3 0.06 -0.02 0.02 -0.04 1.99 2.02 1j0qA1 GLU 59 HG2 0.22 0.10 0.06 -0.04 2.34 2.68 1j0qA1 GLU 59 HG3 0.19 -0.05 -0.01 -0.04 2.34 2.42 1j0qA1 ASP 60 H 0.09 0.56 -0.15 -0.55 8.40 8.35 1j0qA1 ASP 60 HA -0.01 -0.00 0.33 -0.75 4.63 4.19 1j0qA1 ASP 60 HB2 0.04 0.02 0.00 -0.04 2.71 2.73 1j0qA1 ASP 60 HB3 0.08 0.11 0.16 -0.04 2.70 3.01 1j0qA1 HIS 61 H 0.21 0.52 -0.18 -0.55 8.41 8.42 1j0qA1 HIS 61 HA -0.05 0.02 0.41 -0.75 4.63 4.26 1j0qA1 HIS 61 HB2 0.14 0.16 0.12 -0.04 3.26 3.63 1j0qA1 HIS 61 HB3 -0.30 -0.09 0.03 -0.04 3.20 2.80 1j0qA1 HIS 61 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.86 1j0qA1 HIS 61 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.69 1j0qA1 GLY 62 H -0.01 0.45 -0.71 -0.55 8.43 7.62 1j0qA1 GLY 62 HA2 -0.05 0.07 0.31 -0.51 4.01 3.83 1j0qA1 GLY 62 HA3 -0.06 -0.01 0.32 -0.51 4.01 3.76 1j0qA1 HIS 63 H -0.11 0.23 -0.10 -0.55 8.41 7.89 1j0qA1 HIS 63 HA -0.11 0.00 0.26 -0.75 4.63 4.03 1j0qA1 HIS 63 HB2 -1.16 0.02 -0.01 -0.04 3.26 2.08 1j0qA1 HIS 63 HB3 -0.29 -0.07 -0.07 -0.04 3.20 2.74 1j0qA1 HIS 63 HD2 0.16 -0.08 -0.02 -0.04 6.97 6.98 1j0qA1 HIS 63 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 1j0qA1 SER 64 H 0.04 0.06 0.16 -0.55 8.46 8.18 1j0qA1 SER 64 HA 0.01 0.21 0.43 -0.75 4.49 4.38 1j0qA1 SER 64 HB2 0.05 -0.11 0.09 -0.04 3.95 3.94 1j0qA1 SER 64 HB3 0.02 -0.05 0.16 -0.04 3.93 4.01 1j0qA1 THR 65 H 0.02 0.21 0.17 -0.55 8.28 8.13 1j0qA1 THR 65 HA 0.03 0.11 0.46 -0.75 4.39 4.24 1j0qA1 THR 65 HB 0.01 0.09 0.16 -0.04 4.32 4.55 1j0qA1 THR 65 HG23 0.01 0.02 0.09 -0.04 1.22 1.30 1j0qA1 ASP 66 H 0.03 0.14 -0.08 -0.55 8.40 7.93 1j0qA1 ASP 66 HA -0.00 0.08 0.25 -0.75 4.63 4.20 1j0qA1 ASP 66 HB2 0.05 -0.00 0.03 -0.04 2.71 2.75 1j0qA1 ASP 66 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 1j0qA1 ALA 67 H 0.08 0.10 -0.44 -0.55 8.40 7.59 1j0qA1 ALA 67 HA 0.03 0.05 0.41 -0.75 4.34 4.07 1j0qA1 ALA 67 HB3 0.28 0.04 0.01 -0.04 1.41 1.70 1j0qA1 ARG 68 H 0.12 0.52 -0.14 -0.55 8.46 8.40 1j0qA1 ARG 68 HA 0.24 0.01 0.43 -0.75 4.34 4.27 1j0qA1 ARG 68 HB2 0.08 0.06 0.24 -0.04 1.90 2.24 1j0qA1 ARG 68 HB3 0.08 -0.03 0.02 -0.04 1.80 1.83 1j0qA1 ARG 68 HG2 0.33 -0.04 -0.05 -0.04 1.67 1.86 1j0qA1 ARG 68 HG3 0.20 0.01 -0.15 -0.04 1.67 1.69 1j0qA1 ARG 68 HD2 0.05 -0.10 -0.30 -0.04 3.22 2.84 1j0qA1 ARG 68 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 1j0qA1 GLU 69 H 0.00 0.69 0.06 -0.55 8.60 8.80 1j0qA1 GLU 69 HA -0.05 0.01 0.45 -0.75 4.29 3.94 1j0qA1 GLU 69 HB2 -0.05 0.09 0.10 -0.04 2.09 2.20 1j0qA1 GLU 69 HB3 -0.06 -0.00 -0.01 -0.04 1.99 1.88 1j0qA1 GLU 69 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.26 1j0qA1 GLU 69 HG3 -0.02 -0.04 -0.07 -0.04 2.34 2.18 1j0qA1 LEU 70 H -0.17 0.65 -0.20 -0.55 8.37 8.10 1j0qA1 LEU 70 HA -0.49 -0.02 0.37 -0.75 4.35 3.45 1j0qA1 LEU 70 HB2 -0.34 0.08 0.26 -0.04 1.64 1.60 1j0qA1 LEU 70 HB3 -1.13 -0.02 -0.01 -0.04 1.64 0.45 1j0qA1 LEU 70 HG -0.42 -0.06 -0.00 -0.04 1.64 1.11 1j0qA1 LEU 70 HD13 -0.46 -0.01 0.02 -0.04 0.93 0.44 1j0qA1 LEU 70 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 1j0qA1 SER 71 H -0.26 0.53 -0.28 -0.55 8.46 7.90 1j0qA1 SER 71 HA 0.01 -0.06 0.33 -0.75 4.49 4.02 1j0qA1 SER 71 HB2 -0.15 0.09 0.19 -0.04 3.95 4.05 1j0qA1 SER 71 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1j0qA1 LYS 72 H -0.10 0.46 -0.27 -0.55 8.42 7.95 1j0qA1 LYS 72 HA -0.03 -0.01 0.40 -0.75 4.32 3.92 1j0qA1 LYS 72 HB2 -0.08 0.08 0.19 -0.04 1.87 2.02 1j0qA1 LYS 72 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.72 1j0qA1 LYS 72 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 1j0qA1 LYS 72 HG3 -0.03 0.15 0.11 -0.04 1.46 1.65 1j0qA1 LYS 72 HD2 -0.04 -0.00 0.06 -0.04 1.69 1.67 1j0qA1 LYS 72 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1j0qA1 LYS 72 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1j0qA1 LYS 72 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1j0qA1 THR 73 H -0.18 0.40 -0.05 -0.55 8.28 7.90 1j0qA1 THR 73 HA -0.06 0.05 0.42 -0.75 4.39 4.05 1j0qA1 THR 73 HB -0.09 -0.05 0.11 -0.04 4.32 4.24 1j0qA1 THR 73 HG23 -0.17 -0.00 0.03 -0.04 1.22 1.03 1j0qA1 PHE 74 H -0.10 0.47 -0.29 -0.55 8.34 7.87 1j0qA1 PHE 74 HA -0.08 0.02 0.57 -0.75 4.62 4.38 1j0qA1 PHE 74 HB2 0.05 0.09 0.06 -0.04 3.15 3.31 1j0qA1 PHE 74 HB3 -0.03 0.01 0.12 -0.04 3.06 3.12 1j0qA1 PHE 74 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 1j0qA1 PHE 74 HE2 -0.42 -0.05 -0.07 -0.04 7.38 6.80 1j0qA1 PHE 74 HZ -1.34 -0.07 -0.05 -0.04 7.32 5.83 1j0qA1 ILE 75 H -0.13 0.49 -0.26 -0.55 8.25 7.80 1j0qA1 ILE 75 HA -0.64 0.01 0.68 -0.75 4.18 3.48 1j0qA1 ILE 75 HB -0.23 0.19 0.26 -0.04 1.89 2.06 1j0qA1 ILE 75 HG12 -1.12 -0.13 0.02 -0.04 1.49 0.22 1j0qA1 ILE 75 HG13 -0.61 0.23 0.12 -0.04 1.21 0.91 1j0qA1 ILE 75 HG23 -0.29 -0.03 0.01 -0.04 0.93 0.58 1j0qA1 ILE 75 HD13 -0.13 -0.03 0.07 -0.04 0.88 0.75 1j0qA1 ILE 76 H -0.34 0.42 0.52 -0.55 8.25 8.30 1j0qA1 ILE 76 HA -0.13 0.18 0.81 -0.75 4.18 4.29 1j0qA1 ILE 76 HB -0.17 -0.05 0.07 -0.04 1.89 1.70 1j0qA1 ILE 76 HG12 -0.48 -0.03 -0.01 -0.04 1.49 0.93 1j0qA1 ILE 76 HG13 -0.49 0.02 -0.22 -0.04 1.21 0.48 1j0qA1 ILE 76 HG23 -0.11 0.05 0.02 -0.04 0.93 0.85 1j0qA1 ILE 76 HD13 -1.63 -0.03 -0.19 -0.04 0.88 -1.02 1j0qA1 GLY 77 H -0.28 0.34 0.25 -0.55 8.43 8.20 1j0qA1 GLY 77 HA2 -0.21 0.04 0.64 -0.51 4.01 3.98 1j0qA1 GLY 77 HA3 -0.11 0.01 -0.09 -0.51 4.01 3.31 1j0qA1 GLU 78 H -0.11 0.20 0.26 -0.55 8.60 8.40 1j0qA1 GLU 78 HA -0.04 0.10 0.67 -0.75 4.29 4.27 1j0qA1 GLU 78 HB2 -1.02 -0.14 0.04 -0.04 2.09 0.92 1j0qA1 GLU 78 HB3 -0.19 0.19 0.07 -0.04 1.99 2.02 1j0qA1 GLU 78 HG2 -0.44 0.10 0.00 -0.04 2.34 1.96 1j0qA1 GLU 78 HG3 -0.23 0.16 0.14 -0.04 2.34 2.37 1j0qA1 LEU 79 H 0.21 0.82 0.25 -0.55 8.37 9.10 1j0qA1 LEU 79 HA 0.27 0.18 0.82 -0.75 4.35 4.86 1j0qA1 LEU 79 HB2 0.23 -0.02 -0.03 -0.04 1.64 1.77 1j0qA1 LEU 79 HB3 0.37 0.07 0.21 -0.04 1.64 2.25 1j0qA1 LEU 79 HG 0.21 -0.02 -0.05 -0.04 1.64 1.75 1j0qA1 LEU 79 HD13 0.29 0.02 -0.02 -0.04 0.93 1.18 1j0qA1 LEU 79 HD23 0.19 0.01 0.01 -0.04 0.89 1.06 1j0qA1 HIS 80 H 0.31 0.60 0.38 -0.55 8.41 9.16 1j0qA1 HIS 80 HA -0.49 0.10 0.20 -0.75 4.63 3.68 1j0qA1 HIS 80 HB2 0.00 0.13 -0.09 -0.04 3.26 3.27 1j0qA1 HIS 80 HB3 -0.02 -0.22 0.15 -0.04 3.20 3.07 1j0qA1 HIS 80 HD2 -0.42 0.03 -0.02 -0.04 6.97 6.52 1j0qA1 HIS 80 HE1 -0.10 0.07 0.03 -0.04 7.75 7.71 1j0qA1 PRO 81 HA -0.29 0.24 0.58 -0.51 4.44 4.47 1j0qA1 PRO 81 HB2 -0.43 0.01 -0.06 -0.04 2.28 1.76 1j0qA1 PRO 81 HB3 -0.27 0.09 0.01 -0.04 2.02 1.81 1j0qA1 PRO 81 HG2 -0.60 0.07 0.02 -0.04 2.03 1.47 1j0qA1 PRO 81 HG3 -0.59 0.09 -0.02 -0.04 2.03 1.47 1j0qA1 PRO 81 HD2 -1.92 0.05 0.19 -0.04 3.68 1.96 1j0qA1 PRO 81 HD3 -1.91 0.10 0.11 -0.04 3.65 1.91 1j0qA1 ASP 82 H -0.57 0.04 -0.04 -0.55 8.40 7.29 1j0qA1 ASP 82 HA -0.09 0.16 0.45 -0.75 4.63 4.39 1j0qA1 ASP 82 HB2 -0.00 0.02 0.11 -0.04 2.71 2.79 1j0qA1 ASP 82 HB3 0.14 -0.12 0.08 -0.04 2.70 2.75 1j0qA1 ASP 83 H 0.05 -0.16 -0.35 -0.55 8.40 7.41 1j0qA1 ASP 83 HA 0.06 0.04 0.27 -0.75 4.63 4.25 1j0qA1 ASP 83 HB2 0.07 0.21 -0.12 -0.04 2.71 2.83 1j0qA1 ASP 83 HB3 0.11 -0.03 0.09 -0.04 2.70 2.84 1j0qA1 ARG 84 H 0.04 0.21 -0.08 -0.55 8.46 8.07 1j0qA1 ARG 84 HA 0.02 0.04 0.16 -0.75 4.34 3.80 1j0qA1 ARG 84 HB2 -0.05 0.25 0.24 -0.04 1.90 2.30 1j0qA1 ARG 84 HB3 -0.17 -0.08 0.10 -0.04 1.80 1.62 1j0qA1 ARG 84 HG2 -0.49 -0.04 0.03 -0.04 1.67 1.13 1j0qA1 ARG 84 HG3 -0.19 0.05 -0.10 -0.04 1.67 1.40 1j0qA1 ARG 84 HD2 -0.18 -0.07 0.01 -0.04 3.22 2.94 1j0qA1 ARG 84 HD3 -0.20 -0.07 0.01 -0.04 3.22 2.91