============================================================================= 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 -10.361 12.803 2.704 -99.200 -91.000 TYR 5 0.840 -4.956 10.473 -4.108 -99.200 -91.000 HIS 13 0.900 -3.012 4.480 -9.376 -99.200 -91.000 TRP 20 1.040 -1.834 4.260 -5.441 -99.200 -91.000 TRP6 20 1.020 -3.546 5.806 -6.056 -99.200 -91.000 HIS 24 0.900 -2.953 1.630 10.754 -99.200 -91.000 TYR 25 0.840 -10.324 3.655 8.472 -99.200 -91.000 TYR 28 0.840 -0.229 4.161 4.203 -99.200 -91.000 PHE 33 1.000 9.440 -1.521 0.284 -99.200 -91.000 HIS 37 0.900 7.076 -6.391 0.587 -99.200 -91.000 PHE 56 1.000 2.809 -1.979 7.391 -99.200 -91.000 HIS 59 0.900 1.249 -10.495 7.048 -99.200 -91.000 HIS 61 0.900 5.052 -5.646 7.021 -99.200 -91.000 PHE 72 1.000 6.890 2.781 0.963 -99.200 -91.000 HIS 78 0.900 -14.496 10.754 -1.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0qA7 ALA 3 HA -0.06 -0.07 0.14 -0.75 4.34 3.60 1j0qA7 ALA 3 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1j0qA7 VAL 4 H -0.16 0.01 0.06 -0.55 8.24 7.60 1j0qA7 VAL 4 HA -0.06 0.09 0.58 -0.75 4.13 3.99 1j0qA7 VAL 4 HB -0.14 -0.18 0.06 -0.04 2.12 1.81 1j0qA7 VAL 4 HG13 -0.14 0.02 0.03 -0.04 0.97 0.83 1j0qA7 VAL 4 HG23 -0.90 0.02 -0.14 -0.04 0.95 -0.11 1j0qA7 LYS 5 H 0.11 -0.12 0.12 -0.55 8.42 7.98 1j0qA7 LYS 5 HA 0.03 0.23 0.80 -0.75 4.32 4.64 1j0qA7 LYS 5 HB2 0.31 -0.19 0.17 -0.04 1.87 2.13 1j0qA7 LYS 5 HB3 0.02 0.07 0.03 -0.04 1.79 1.87 1j0qA7 LYS 5 HG2 0.12 0.01 0.03 -0.04 1.46 1.58 1j0qA7 LYS 5 HG3 0.03 0.07 -0.00 -0.04 1.46 1.51 1j0qA7 LYS 5 HD2 0.02 0.12 -0.27 -0.04 1.69 1.52 1j0qA7 LYS 5 HD3 0.08 -0.09 0.00 -0.04 1.68 1.63 1j0qA7 LYS 5 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 1j0qA7 LYS 5 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1j0qA7 TYR 6 H 0.42 -0.15 0.13 -0.55 8.29 8.14 1j0qA7 TYR 6 HA 0.19 -0.09 0.45 -0.75 4.56 4.35 1j0qA7 TYR 6 HB2 0.24 0.13 0.18 -0.04 3.06 3.57 1j0qA7 TYR 6 HB3 0.21 -0.01 0.05 -0.04 2.98 3.19 1j0qA7 TYR 6 HD2 0.08 -0.08 -0.04 -0.04 7.15 7.07 1j0qA7 TYR 6 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.74 1j0qA7 TYR 7 H 0.23 0.75 0.33 -0.55 8.29 9.05 1j0qA7 TYR 7 HA 0.06 0.14 0.72 -0.75 4.56 4.73 1j0qA7 TYR 7 HB2 -0.07 -0.16 0.11 -0.04 3.06 2.91 1j0qA7 TYR 7 HB3 -0.05 -0.00 -0.12 -0.04 2.98 2.77 1j0qA7 TYR 7 HD2 0.02 -0.20 -0.13 -0.04 7.15 6.80 1j0qA7 TYR 7 HE2 -0.06 0.04 0.04 -0.04 6.85 6.83 1j0qA7 THR 8 H 0.15 0.20 0.18 -0.55 8.28 8.27 1j0qA7 THR 8 HA 0.17 0.10 0.47 -0.75 4.39 4.37 1j0qA7 THR 8 HB 0.04 -0.04 0.06 -0.04 4.32 4.35 1j0qA7 THR 8 HG23 -0.09 0.05 -0.01 -0.04 1.22 1.14 1j0qA7 LEU 9 H 0.11 0.23 0.22 -0.55 8.37 8.38 1j0qA7 LEU 9 HA 0.11 0.06 0.32 -0.75 4.35 4.09 1j0qA7 LEU 9 HB2 0.06 0.02 0.13 -0.04 1.64 1.81 1j0qA7 LEU 9 HB3 0.06 0.01 0.15 -0.04 1.64 1.82 1j0qA7 LEU 9 HG 0.05 0.02 0.00 -0.04 1.64 1.67 1j0qA7 LEU 9 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1j0qA7 LEU 9 HD23 0.04 0.03 -0.20 -0.04 0.89 0.71 1j0qA7 GLU 10 H 0.06 0.05 -0.28 -0.55 8.60 7.89 1j0qA7 GLU 10 HA 0.04 0.11 0.40 -0.75 4.29 4.08 1j0qA7 GLU 10 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1j0qA7 GLU 10 HB3 0.04 -0.09 0.06 -0.04 1.99 1.96 1j0qA7 GLU 10 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1j0qA7 GLU 10 HG3 0.02 0.04 -0.17 -0.04 2.34 2.19 1j0qA7 GLU 11 H 0.11 0.18 -0.17 -0.55 8.60 8.17 1j0qA7 GLU 11 HA 0.07 0.06 0.37 -0.75 4.29 4.04 1j0qA7 GLU 11 HB2 0.34 0.06 0.10 -0.04 2.09 2.54 1j0qA7 GLU 11 HB3 0.30 0.02 -0.08 -0.04 1.99 2.19 1j0qA7 GLU 11 HG2 0.09 -0.06 0.08 -0.04 2.34 2.41 1j0qA7 GLU 11 HG3 0.14 -0.06 0.09 -0.04 2.34 2.47 1j0qA7 ILE 12 H 0.22 0.50 -0.17 -0.55 8.25 8.25 1j0qA7 ILE 12 HA 0.39 0.03 0.01 -0.75 4.18 3.85 1j0qA7 ILE 12 HB 0.18 0.01 -0.09 -0.04 1.89 1.95 1j0qA7 ILE 12 HG12 0.41 -0.02 -0.28 -0.04 1.49 1.56 1j0qA7 ILE 12 HG13 0.39 0.05 -0.39 -0.04 1.21 1.22 1j0qA7 ILE 12 HG23 0.30 -0.01 -0.25 -0.04 0.93 0.94 1j0qA7 ILE 12 HD13 0.13 -0.01 -0.37 -0.04 0.88 0.59 1j0qA7 GLN 13 H 0.08 0.62 -0.23 -0.55 8.47 8.39 1j0qA7 GLN 13 HA 0.03 0.20 0.43 -0.75 4.36 4.27 1j0qA7 GLN 13 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1j0qA7 GLN 13 HB3 0.01 -0.01 -0.07 -0.04 2.02 1.90 1j0qA7 GLN 13 HG2 0.02 0.11 0.06 -0.04 2.40 2.55 1j0qA7 GLN 13 HG3 0.04 -0.03 0.00 -0.04 2.39 2.36 1j0qA7 GLN 13 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1j0qA7 GLN 13 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1j0qA7 LYS 14 H 0.00 0.25 -0.27 -0.55 8.42 7.85 1j0qA7 LYS 14 HA -0.07 -0.02 0.38 -0.75 4.32 3.86 1j0qA7 LYS 14 HB2 0.00 0.21 0.28 -0.04 1.87 2.32 1j0qA7 LYS 14 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.81 1j0qA7 LYS 14 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.34 1j0qA7 LYS 14 HG3 -0.06 -0.04 0.07 -0.04 1.46 1.39 1j0qA7 LYS 14 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1j0qA7 LYS 14 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.56 1j0qA7 LYS 14 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1j0qA7 LYS 14 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1j0qA7 HIS 15 H -0.11 0.55 -0.25 -0.55 8.41 8.06 1j0qA7 HIS 15 HA -0.44 -0.05 0.59 -0.75 4.63 3.99 1j0qA7 HIS 15 HB2 -1.21 0.06 0.09 -0.04 3.26 2.16 1j0qA7 HIS 15 HB3 -1.37 -0.15 -0.02 -0.04 3.20 1.62 1j0qA7 HIS 15 HD2 -0.59 0.12 -0.05 -0.04 6.97 6.41 1j0qA7 HIS 15 HE1 -0.13 0.03 -0.11 -0.04 7.75 7.49 1j0qA7 ASN 16 H -0.16 0.51 -0.06 -0.55 8.53 8.26 1j0qA7 ASN 16 HA -0.03 0.01 0.81 -0.75 4.76 4.79 1j0qA7 ASN 16 HB2 -0.02 0.10 0.07 -0.04 2.88 2.99 1j0qA7 ASN 16 HB3 -0.02 0.19 -0.06 -0.04 2.79 2.86 1j0qA7 ASN 16 HD21 -0.05 0.62 0.12 -0.04 7.03 7.67 1j0qA7 ASN 16 HD22 -0.05 -0.19 0.02 -0.04 7.74 7.47 1j0qA7 ASN 17 H -0.19 0.07 0.24 -0.55 8.53 8.10 1j0qA7 ASN 17 HA -0.07 0.21 0.05 -0.75 4.76 4.20 1j0qA7 ASN 17 HB2 -0.11 0.15 0.12 -0.04 2.88 3.00 1j0qA7 ASN 17 HB3 -0.15 -0.01 0.09 -0.04 2.79 2.69 1j0qA7 ASN 17 HD21 -0.05 0.09 -0.07 -0.04 7.03 6.96 1j0qA7 ASN 17 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 1j0qA7 SER 18 H -0.09 0.19 0.04 -0.55 8.46 8.05 1j0qA7 SER 18 HA -0.06 0.11 0.47 -0.75 4.49 4.26 1j0qA7 SER 18 HB2 -0.04 0.01 0.10 -0.04 3.95 3.97 1j0qA7 SER 18 HB3 -0.06 0.00 0.18 -0.04 3.93 4.02 1j0qA7 LYS 19 H -0.13 0.60 -0.36 -0.55 8.42 7.98 1j0qA7 LYS 19 HA -0.15 0.10 0.66 -0.75 4.32 4.18 1j0qA7 LYS 19 HB2 -0.36 -0.07 -0.05 -0.04 1.87 1.35 1j0qA7 LYS 19 HB3 -0.48 0.01 -0.06 -0.04 1.79 1.22 1j0qA7 LYS 19 HG2 -0.15 -0.12 -0.56 -0.04 1.46 0.59 1j0qA7 LYS 19 HG3 -0.22 0.03 -0.11 -0.04 1.46 1.11 1j0qA7 LYS 19 HD2 -0.16 -0.04 -0.00 -0.04 1.69 1.45 1j0qA7 LYS 19 HD3 -0.11 0.16 0.15 -0.04 1.68 1.83 1j0qA7 LYS 19 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.85 1j0qA7 LYS 19 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.80 1j0qA7 SER 20 H -0.30 0.40 0.13 -0.55 8.46 8.15 1j0qA7 SER 20 HA -0.05 0.04 0.19 -0.75 4.49 3.92 1j0qA7 SER 20 HB2 0.11 -0.03 0.21 -0.04 3.95 4.20 1j0qA7 SER 20 HB3 -0.02 0.09 -0.21 -0.04 3.93 3.75 1j0qA7 THR 21 H 0.06 0.00 0.07 -0.55 8.28 7.86 1j0qA7 THR 21 HA -0.00 0.31 0.63 -0.75 4.39 4.57 1j0qA7 THR 21 HB 0.03 -0.25 0.05 -0.04 4.32 4.11 1j0qA7 THR 21 HG23 0.01 0.06 -0.17 -0.04 1.22 1.08 1j0qA7 TRP 22 H 0.14 0.90 0.30 -0.55 7.97 8.76 1j0qA7 TRP 22 HA -0.02 0.25 0.87 -0.75 4.62 4.96 1j0qA7 TRP 22 HB2 0.06 0.34 0.20 -0.04 3.23 3.78 1j0qA7 TRP 22 HB3 -0.02 -0.11 -0.01 -0.04 3.23 3.05 1j0qA7 TRP 22 HD1 0.01 -0.09 -0.44 -0.04 7.22 6.66 1j0qA7 TRP 22 HE1 0.02 -0.02 -0.11 -0.04 10.20 10.05 1j0qA7 TRP 22 HE3 -0.07 -0.05 -0.18 -0.04 7.59 7.26 1j0qA7 TRP 22 HZ2 -0.28 0.03 -0.09 -0.04 7.44 7.06 1j0qA7 TRP 22 HZ3 0.05 -0.13 -0.25 -0.04 7.13 6.76 1j0qA7 TRP 22 HH2 -0.10 -0.00 -0.10 -0.04 7.19 6.94 1j0qA7 LEU 23 H 0.13 0.49 0.40 -0.55 8.37 8.85 1j0qA7 LEU 23 HA 0.07 0.10 0.42 -0.75 4.35 4.19 1j0qA7 LEU 23 HB2 -0.09 -0.11 -0.04 -0.04 1.64 1.36 1j0qA7 LEU 23 HB3 -0.01 0.19 0.14 -0.04 1.64 1.92 1j0qA7 LEU 23 HG 0.02 0.02 -0.61 -0.04 1.64 1.04 1j0qA7 LEU 23 HD13 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1j0qA7 LEU 23 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 1j0qA7 ILE 24 H -0.04 0.46 0.20 -0.55 8.25 8.33 1j0qA7 ILE 24 HA 0.04 0.41 0.97 -0.75 4.18 4.84 1j0qA7 ILE 24 HB -0.13 -0.19 0.09 -0.04 1.89 1.62 1j0qA7 ILE 24 HG12 -0.01 0.09 -0.56 -0.04 1.49 0.96 1j0qA7 ILE 24 HG13 -0.04 -0.01 -0.13 -0.04 1.21 0.99 1j0qA7 ILE 24 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.62 1j0qA7 ILE 24 HD13 0.05 0.02 -0.34 -0.04 0.88 0.57 1j0qA7 LEU 25 H -0.05 0.64 -0.03 -0.55 8.37 8.38 1j0qA7 LEU 25 HA -0.40 -0.03 0.73 -0.75 4.35 3.89 1j0qA7 LEU 25 HB2 -1.89 0.07 -0.04 -0.04 1.64 -0.27 1j0qA7 LEU 25 HB3 -0.68 0.06 -0.00 -0.04 1.64 0.97 1j0qA7 LEU 25 HG -0.50 0.02 -0.10 -0.04 1.64 1.02 1j0qA7 LEU 25 HD13 -0.40 0.01 -0.51 -0.04 0.93 -0.01 1j0qA7 LEU 25 HD23 -1.41 0.02 -0.12 -0.04 0.89 -0.66 1j0qA7 HIS 26 H -0.33 0.06 0.03 -0.55 8.41 7.63 1j0qA7 HIS 26 HA -0.01 0.02 0.34 -0.75 4.63 4.23 1j0qA7 HIS 26 HB2 0.11 0.18 0.33 -0.04 3.26 3.84 1j0qA7 HIS 26 HB3 0.14 0.02 0.17 -0.04 3.20 3.49 1j0qA7 HIS 26 HD2 -0.05 0.15 -0.32 -0.04 6.97 6.71 1j0qA7 HIS 26 HE1 0.05 0.03 -0.04 -0.04 7.75 7.74 1j0qA7 TYR 27 H -0.32 0.00 -0.07 -0.55 8.29 7.36 1j0qA7 TYR 27 HA 0.02 -0.02 0.32 -0.75 4.56 4.13 1j0qA7 TYR 27 HB2 0.06 0.21 -0.06 -0.04 3.06 3.22 1j0qA7 TYR 27 HB3 0.02 0.02 0.06 -0.04 2.98 3.04 1j0qA7 TYR 27 HD2 0.03 0.03 -0.18 -0.04 7.15 7.00 1j0qA7 TYR 27 HE2 0.02 0.02 -0.03 -0.04 6.85 6.83 1j0qA7 LYS 28 H 0.24 0.57 -0.64 -0.55 8.42 8.03 1j0qA7 LYS 28 HA 0.03 -0.01 0.87 -0.75 4.32 4.45 1j0qA7 LYS 28 HB2 0.22 0.14 0.11 -0.04 1.87 2.29 1j0qA7 LYS 28 HB3 -0.23 0.07 0.06 -0.04 1.79 1.65 1j0qA7 LYS 28 HG2 -0.04 0.04 0.09 -0.04 1.46 1.50 1j0qA7 LYS 28 HG3 -0.08 0.05 0.17 -0.04 1.46 1.56 1j0qA7 LYS 28 HD2 0.11 -0.10 -0.04 -0.04 1.69 1.62 1j0qA7 LYS 28 HD3 0.12 0.11 0.08 -0.04 1.68 1.95 1j0qA7 LYS 28 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 1j0qA7 LYS 28 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1j0qA7 VAL 29 H -0.25 0.66 0.31 -0.55 8.24 8.42 1j0qA7 VAL 29 HA 0.03 0.24 0.80 -0.75 4.13 4.45 1j0qA7 VAL 29 HB -0.50 -0.14 -0.41 -0.04 2.12 1.03 1j0qA7 VAL 29 HG13 -0.61 0.01 -0.26 -0.04 0.97 0.07 1j0qA7 VAL 29 HG23 -0.06 -0.01 -0.41 -0.04 0.95 0.43 1j0qA7 TYR 30 H 0.05 0.62 0.33 -0.55 8.29 8.74 1j0qA7 TYR 30 HA -0.19 0.33 0.59 -0.75 4.56 4.53 1j0qA7 TYR 30 HB2 -0.15 0.03 0.05 -0.04 3.06 2.95 1j0qA7 TYR 30 HB3 -0.13 0.02 -0.15 -0.04 2.98 2.68 1j0qA7 TYR 30 HD2 -0.10 0.05 -0.15 -0.04 7.15 6.90 1j0qA7 TYR 30 HE2 -0.08 -0.02 -0.27 -0.04 6.85 6.45 1j0qA7 ASP 31 H -0.14 0.80 0.32 -0.55 8.40 8.83 1j0qA7 ASP 31 HA 0.19 0.25 0.91 -0.75 4.63 5.23 1j0qA7 ASP 31 HB2 -0.11 0.00 0.02 -0.04 2.71 2.58 1j0qA7 ASP 31 HB3 -0.01 0.09 0.13 -0.04 2.70 2.87 1j0qA7 LEU 32 H 0.00 0.67 0.29 -0.55 8.37 8.78 1j0qA7 LEU 32 HA -0.56 0.21 0.80 -0.75 4.35 4.05 1j0qA7 LEU 32 HB2 -0.09 -0.01 0.05 -0.04 1.64 1.55 1j0qA7 LEU 32 HB3 -0.49 -0.01 0.10 -0.04 1.64 1.19 1j0qA7 LEU 32 HG -0.12 0.14 -0.18 -0.04 1.64 1.44 1j0qA7 LEU 32 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.67 1j0qA7 LEU 32 HD23 -0.49 0.03 -0.46 -0.04 0.89 -0.07 1j0qA7 THR 33 H 0.01 0.19 0.04 -0.55 8.28 7.97 1j0qA7 THR 33 HA 0.01 0.12 0.32 -0.75 4.39 4.08 1j0qA7 THR 33 HB 0.05 0.06 0.11 -0.04 4.32 4.50 1j0qA7 THR 33 HG23 0.01 0.07 -0.06 -0.04 1.22 1.19 1j0qA7 LYS 34 H 0.02 0.13 -0.15 -0.55 8.42 7.86 1j0qA7 LYS 34 HA 0.04 0.13 0.54 -0.75 4.32 4.28 1j0qA7 LYS 34 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 1j0qA7 LYS 34 HB3 0.09 0.04 -0.01 -0.04 1.79 1.86 1j0qA7 LYS 34 HG2 0.06 -0.00 0.09 -0.04 1.46 1.57 1j0qA7 LYS 34 HG3 0.07 0.03 0.00 -0.04 1.46 1.52 1j0qA7 LYS 34 HD2 0.13 0.03 -0.09 -0.04 1.69 1.72 1j0qA7 LYS 34 HD3 0.14 -0.02 -0.30 -0.04 1.68 1.46 1j0qA7 LYS 34 HE2 0.07 -0.01 -0.00 -0.04 2.99 3.00 1j0qA7 LYS 34 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1j0qA7 PHE 35 H 0.06 0.23 -0.53 -0.55 8.34 7.55 1j0qA7 PHE 35 HA 0.05 0.06 0.39 -0.75 4.62 4.37 1j0qA7 PHE 35 HB2 -0.28 -0.00 0.06 -0.04 3.15 2.89 1j0qA7 PHE 35 HB3 -0.26 0.15 0.09 -0.04 3.06 2.99 1j0qA7 PHE 35 HD2 0.03 0.04 -0.05 -0.04 7.28 7.26 1j0qA7 PHE 35 HE2 0.17 0.02 -0.05 -0.04 7.38 7.47 1j0qA7 PHE 35 HZ 0.30 -0.01 -0.05 -0.04 7.32 7.53 1j0qA7 LEU 36 H 0.00 0.46 -0.20 -0.55 8.37 8.08 1j0qA7 LEU 36 HA -0.06 0.01 0.34 -0.75 4.35 3.89 1j0qA7 LEU 36 HB2 -0.01 0.19 0.07 -0.04 1.64 1.84 1j0qA7 LEU 36 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.50 1j0qA7 LEU 36 HG -0.01 0.05 0.00 -0.04 1.64 1.65 1j0qA7 LEU 36 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 1j0qA7 LEU 36 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1j0qA7 GLU 37 H -0.03 0.27 -0.45 -0.55 8.60 7.85 1j0qA7 GLU 37 HA -0.03 0.00 0.36 -0.75 4.29 3.87 1j0qA7 GLU 37 HB2 0.00 0.12 0.09 -0.04 2.09 2.26 1j0qA7 GLU 37 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 1j0qA7 GLU 37 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 1j0qA7 GLU 37 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1j0qA7 GLU 38 H -0.19 0.29 -0.27 -0.55 8.60 7.88 1j0qA7 GLU 38 HA -0.07 0.07 0.42 -0.75 4.29 3.95 1j0qA7 GLU 38 HB2 -0.52 0.03 0.10 -0.04 2.09 1.65 1j0qA7 GLU 38 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 1j0qA7 GLU 38 HG2 0.05 0.00 -0.05 -0.04 2.34 2.30 1j0qA7 GLU 38 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1j0qA7 HIS 39 H -0.56 0.60 0.03 -0.55 8.41 7.93 1j0qA7 HIS 39 HA -0.52 -0.01 0.20 -0.75 4.63 3.54 1j0qA7 HIS 39 HB2 -0.65 0.04 -0.07 -0.04 3.26 2.55 1j0qA7 HIS 39 HB3 -0.20 0.03 -0.03 -0.04 3.20 2.95 1j0qA7 HIS 39 HD2 0.39 0.04 0.00 -0.04 6.97 7.36 1j0qA7 HIS 39 HE1 0.20 0.04 -0.10 -0.04 7.75 7.84 1j0qA7 PRO 40 HA -0.10 0.14 0.46 -0.51 4.44 4.43 1j0qA7 PRO 40 HB2 -0.09 -0.03 0.07 -0.04 2.28 2.19 1j0qA7 PRO 40 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1j0qA7 PRO 40 HG2 0.07 -0.02 0.09 -0.04 2.03 2.13 1j0qA7 PRO 40 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 1j0qA7 PRO 40 HD2 0.18 0.00 0.19 -0.04 3.68 4.01 1j0qA7 PRO 40 HD3 0.06 0.22 0.12 -0.04 3.65 4.00 1j0qA7 GLY 41 H -1.04 0.06 -0.22 -0.55 8.43 6.69 1j0qA7 GLY 41 HA2 -0.18 0.05 0.42 -0.51 4.01 3.79 1j0qA7 GLY 41 HA3 -0.47 -0.01 0.23 -0.51 4.01 3.25 1j0qA7 GLY 42 H -0.23 0.45 -0.63 -0.55 8.43 7.47 1j0qA7 GLY 42 HA2 -0.00 0.20 0.28 -0.51 4.01 3.98 1j0qA7 GLY 42 HA3 0.00 0.01 0.46 -0.51 4.01 3.98 1j0qA7 GLU 43 H 0.03 0.17 0.14 -0.55 8.60 8.40 1j0qA7 GLU 43 HA 0.06 0.13 0.60 -0.75 4.29 4.33 1j0qA7 GLU 43 HB2 0.01 0.09 0.06 -0.04 2.09 2.21 1j0qA7 GLU 43 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1j0qA7 GLU 43 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.08 1j0qA7 GLU 43 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1j0qA7 GLU 44 H 0.03 0.13 0.06 -0.55 8.60 8.27 1j0qA7 GLU 44 HA 0.02 0.08 0.26 -0.75 4.29 3.90 1j0qA7 GLU 44 HB2 0.03 0.01 0.11 -0.04 2.09 2.19 1j0qA7 GLU 44 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1j0qA7 GLU 44 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1j0qA7 GLU 44 HG3 0.01 -0.05 0.12 -0.04 2.34 2.38 1j0qA7 VAL 45 H 0.06 0.19 -0.25 -0.55 8.24 7.69 1j0qA7 VAL 45 HA 0.06 0.06 0.37 -0.75 4.13 3.86 1j0qA7 VAL 45 HB 0.07 -0.00 0.06 -0.04 2.12 2.21 1j0qA7 VAL 45 HG13 0.16 0.03 -0.13 -0.04 0.97 0.99 1j0qA7 VAL 45 HG23 0.12 -0.00 -0.03 -0.04 0.95 1.00 1j0qA7 LEU 46 H 0.10 0.30 -0.35 -0.55 8.37 7.87 1j0qA7 LEU 46 HA 0.05 0.00 0.45 -0.75 4.35 4.11 1j0qA7 LEU 46 HB2 0.05 0.12 0.17 -0.04 1.64 1.93 1j0qA7 LEU 46 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.50 1j0qA7 LEU 46 HG 0.14 0.04 -0.04 -0.04 1.64 1.74 1j0qA7 LEU 46 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 1j0qA7 LEU 46 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1j0qA7 ARG 47 H 0.04 0.55 -0.18 -0.55 8.46 8.31 1j0qA7 ARG 47 HA 0.01 0.09 0.40 -0.75 4.34 4.08 1j0qA7 ARG 47 HB2 0.02 0.03 0.07 -0.04 1.90 1.97 1j0qA7 ARG 47 HB3 0.00 -0.00 -0.03 -0.04 1.80 1.73 1j0qA7 ARG 47 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.54 1j0qA7 ARG 47 HG3 0.00 -0.13 -0.13 -0.04 1.67 1.37 1j0qA7 ARG 47 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1j0qA7 ARG 47 HD3 -0.02 0.36 0.11 -0.04 3.22 3.63 1j0qA7 GLU 48 H 0.03 0.54 -0.05 -0.55 8.60 8.57 1j0qA7 GLU 48 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 1j0qA7 GLU 48 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1j0qA7 GLU 48 HB3 0.04 0.10 0.19 -0.04 1.99 2.28 1j0qA7 GLU 48 HG2 0.02 0.03 -0.19 -0.04 2.34 2.16 1j0qA7 GLU 48 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 1j0qA7 GLN 49 H 0.03 0.47 -0.19 -0.55 8.47 8.23 1j0qA7 GLN 49 HA 0.01 -0.02 0.43 -0.75 4.36 4.03 1j0qA7 GLN 49 HB2 0.03 0.11 0.13 -0.04 2.15 2.37 1j0qA7 GLN 49 HB3 -0.00 -0.10 -0.12 -0.04 2.02 1.76 1j0qA7 GLN 49 HG2 0.00 -0.12 -0.02 -0.04 2.40 2.23 1j0qA7 GLN 49 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1j0qA7 GLN 49 HE21 0.03 0.01 -0.31 -0.04 6.97 6.66 1j0qA7 GLN 49 HE22 0.05 -0.07 -0.04 -0.04 7.69 7.59 1j0qA7 ALA 50 H 0.02 0.47 -0.16 -0.55 8.40 8.18 1j0qA7 ALA 50 HA 0.03 -0.09 0.40 -0.75 4.34 3.93 1j0qA7 ALA 50 HB3 0.03 -0.01 0.20 -0.04 1.41 1.59 1j0qA7 GLY 51 H 0.09 0.63 0.33 -0.55 8.43 8.93 1j0qA7 GLY 51 HA2 0.11 -0.10 0.05 -0.51 4.01 3.55 1j0qA7 GLY 51 HA3 0.04 0.16 0.46 -0.51 4.01 4.16 1j0qA7 GLY 52 H 0.04 0.23 0.03 -0.55 8.43 8.18 1j0qA7 GLY 52 HA2 0.02 -0.08 0.20 -0.51 4.01 3.64 1j0qA7 GLY 52 HA3 0.01 0.22 0.39 -0.51 4.01 4.12 1j0qA7 ASP 53 H -0.03 0.15 0.14 -0.55 8.40 8.12 1j0qA7 ASP 53 HA -0.09 -0.04 0.70 -0.75 4.63 4.44 1j0qA7 ASP 53 HB2 -0.07 0.09 0.21 -0.04 2.71 2.90 1j0qA7 ASP 53 HB3 -0.13 -0.12 0.11 -0.04 2.70 2.52 1j0qA7 ALA 54 H -0.13 0.54 0.39 -0.55 8.40 8.66 1j0qA7 ALA 54 HA -0.08 0.15 0.69 -0.75 4.34 4.35 1j0qA7 ALA 54 HB3 -0.08 0.05 -0.01 -0.04 1.41 1.34 1j0qA7 THR 55 H -0.17 0.12 0.11 -0.55 8.28 7.79 1j0qA7 THR 55 HA -0.28 0.10 0.45 -0.75 4.39 3.90 1j0qA7 THR 55 HB -0.24 0.00 0.19 -0.04 4.32 4.24 1j0qA7 THR 55 HG23 -0.69 0.05 -0.02 -0.04 1.22 0.52 1j0qA7 GLU 56 H -0.11 0.11 -0.01 -0.55 8.60 8.04 1j0qA7 GLU 56 HA -0.05 0.08 0.36 -0.75 4.29 3.93 1j0qA7 GLU 56 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.09 1j0qA7 GLU 56 HB3 -0.02 0.09 0.04 -0.04 1.99 2.06 1j0qA7 GLU 56 HG2 -0.03 0.04 0.05 -0.04 2.34 2.36 1j0qA7 GLU 56 HG3 -0.07 -0.10 0.09 -0.04 2.34 2.22 1j0qA7 ASN 57 H -0.07 0.05 -0.25 -0.55 8.53 7.71 1j0qA7 ASN 57 HA -0.19 0.04 0.26 -0.75 4.76 4.12 1j0qA7 ASN 57 HB2 -0.09 0.00 0.06 -0.04 2.88 2.81 1j0qA7 ASN 57 HB3 -0.10 0.07 0.03 -0.04 2.79 2.75 1j0qA7 ASN 57 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 1j0qA7 ASN 57 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 1j0qA7 PHE 58 H -0.00 0.56 -0.22 -0.55 8.34 8.12 1j0qA7 PHE 58 HA -0.12 -0.01 0.31 -0.75 4.62 4.05 1j0qA7 PHE 58 HB2 -0.24 0.03 0.08 -0.04 3.15 2.98 1j0qA7 PHE 58 HB3 -0.21 0.08 0.18 -0.04 3.06 3.07 1j0qA7 PHE 58 HD2 -0.43 -0.00 -0.07 -0.04 7.28 6.73 1j0qA7 PHE 58 HE2 -0.26 -0.02 -0.12 -0.04 7.38 6.93 1j0qA7 PHE 58 HZ -0.08 -0.04 -0.46 -0.04 7.32 6.70 1j0qA7 GLU 59 H 0.03 0.56 -0.03 -0.55 8.60 8.62 1j0qA7 GLU 59 HA -0.15 0.01 0.37 -0.75 4.29 3.77 1j0qA7 GLU 59 HB2 0.01 0.03 0.19 -0.04 2.09 2.29 1j0qA7 GLU 59 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1j0qA7 GLU 59 HG2 0.17 0.05 0.06 -0.04 2.34 2.58 1j0qA7 GLU 59 HG3 0.15 -0.07 -0.02 -0.04 2.34 2.35 1j0qA7 ASP 60 H 0.00 0.60 0.09 -0.55 8.40 8.54 1j0qA7 ASP 60 HA 0.04 -0.03 0.39 -0.75 4.63 4.28 1j0qA7 ASP 60 HB2 0.04 -0.10 -0.02 -0.04 2.71 2.59 1j0qA7 ASP 60 HB3 0.06 0.13 0.05 -0.04 2.70 2.89 1j0qA7 HIS 61 H 0.15 0.57 -0.26 -0.55 8.41 8.33 1j0qA7 HIS 61 HA -0.03 -0.00 0.28 -0.75 4.63 4.12 1j0qA7 HIS 61 HB2 0.16 0.14 0.09 -0.04 3.26 3.60 1j0qA7 HIS 61 HB3 -0.12 -0.09 0.07 -0.04 3.20 3.03 1j0qA7 HIS 61 HD2 0.16 -0.05 -0.04 -0.04 6.97 6.99 1j0qA7 HIS 61 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.66 1j0qA7 GLY 62 H 0.01 0.57 -0.60 -0.55 8.43 7.86 1j0qA7 GLY 62 HA2 -0.04 0.05 0.30 -0.51 4.01 3.81 1j0qA7 GLY 62 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.81 1j0qA7 HIS 63 H -0.09 0.26 -0.04 -0.55 8.41 8.00 1j0qA7 HIS 63 HA -0.07 -0.00 0.34 -0.75 4.63 4.14 1j0qA7 HIS 63 HB2 -1.07 0.07 0.02 -0.04 3.26 2.25 1j0qA7 HIS 63 HB3 -0.29 -0.10 -0.05 -0.04 3.20 2.71 1j0qA7 HIS 63 HD2 0.24 -0.10 0.00 -0.04 6.97 7.07 1j0qA7 HIS 63 HE1 0.25 -0.01 -0.05 -0.04 7.75 7.90 1j0qA7 SER 64 H 0.08 0.07 0.19 -0.55 8.46 8.25 1j0qA7 SER 64 HA 0.01 0.20 0.37 -0.75 4.49 4.32 1j0qA7 SER 64 HB2 0.04 -0.12 0.18 -0.04 3.95 4.00 1j0qA7 SER 64 HB3 0.04 0.19 0.19 -0.04 3.93 4.31 1j0qA7 THR 65 H 0.02 0.19 0.20 -0.55 8.28 8.14 1j0qA7 THR 65 HA 0.03 0.14 0.55 -0.75 4.39 4.35 1j0qA7 THR 65 HB 0.01 0.05 -0.02 -0.04 4.32 4.32 1j0qA7 THR 65 HG23 0.01 0.04 0.09 -0.04 1.22 1.31 1j0qA7 ASP 66 H 0.03 0.09 -0.16 -0.55 8.40 7.82 1j0qA7 ASP 66 HA 0.00 0.13 0.36 -0.75 4.63 4.36 1j0qA7 ASP 66 HB2 0.05 -0.02 0.08 -0.04 2.71 2.78 1j0qA7 ASP 66 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 1j0qA7 ALA 67 H 0.09 0.04 -0.21 -0.55 8.40 7.78 1j0qA7 ALA 67 HA 0.04 0.08 0.39 -0.75 4.34 4.10 1j0qA7 ALA 67 HB3 0.30 0.05 0.02 -0.04 1.41 1.74 1j0qA7 ARG 68 H 0.13 0.60 -0.30 -0.55 8.46 8.34 1j0qA7 ARG 68 HA 0.27 0.02 0.40 -0.75 4.34 4.27 1j0qA7 ARG 68 HB2 0.08 0.05 0.21 -0.04 1.90 2.20 1j0qA7 ARG 68 HB3 0.07 0.01 0.03 -0.04 1.80 1.86 1j0qA7 ARG 68 HG2 0.09 -0.02 -0.02 -0.04 1.67 1.67 1j0qA7 ARG 68 HG3 0.26 -0.05 -0.01 -0.04 1.67 1.83 1j0qA7 ARG 68 HD2 0.03 -0.09 -0.18 -0.04 3.22 2.94 1j0qA7 ARG 68 HD3 0.03 0.08 -0.27 -0.04 3.22 3.02 1j0qA7 GLU 69 H 0.00 0.64 -0.11 -0.55 8.60 8.58 1j0qA7 GLU 69 HA -0.05 0.01 0.38 -0.75 4.29 3.89 1j0qA7 GLU 69 HB2 -0.02 0.06 0.16 -0.04 2.09 2.24 1j0qA7 GLU 69 HB3 -0.06 0.10 0.20 -0.04 1.99 2.19 1j0qA7 GLU 69 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 1j0qA7 GLU 69 HG3 -0.07 -0.01 -0.06 -0.04 2.34 2.16 1j0qA7 LEU 70 H -0.16 0.64 -0.12 -0.55 8.37 8.18 1j0qA7 LEU 70 HA -0.51 -0.02 0.38 -0.75 4.35 3.44 1j0qA7 LEU 70 HB2 -0.32 0.05 0.20 -0.04 1.64 1.53 1j0qA7 LEU 70 HB3 -1.04 0.01 -0.03 -0.04 1.64 0.54 1j0qA7 LEU 70 HG -0.45 -0.03 -0.01 -0.04 1.64 1.11 1j0qA7 LEU 70 HD13 -0.63 -0.01 0.02 -0.04 0.93 0.27 1j0qA7 LEU 70 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 1j0qA7 SER 71 H -0.20 0.48 -0.38 -0.55 8.46 7.82 1j0qA7 SER 71 HA 0.07 -0.04 0.36 -0.75 4.49 4.12 1j0qA7 SER 71 HB2 -0.24 -0.10 0.01 -0.04 3.95 3.58 1j0qA7 SER 71 HB3 -0.20 0.04 0.09 -0.04 3.93 3.82 1j0qA7 LYS 72 H -0.08 0.47 -0.22 -0.55 8.42 8.04 1j0qA7 LYS 72 HA -0.06 -0.01 0.46 -0.75 4.32 3.95 1j0qA7 LYS 72 HB2 -0.08 0.08 0.16 -0.04 1.87 1.99 1j0qA7 LYS 72 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 1j0qA7 LYS 72 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1j0qA7 LYS 72 HG3 -0.03 0.19 0.16 -0.04 1.46 1.74 1j0qA7 LYS 72 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1j0qA7 LYS 72 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1j0qA7 LYS 72 HE2 -0.05 0.07 0.10 -0.04 2.99 3.06 1j0qA7 LYS 72 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1j0qA7 THR 73 H -0.21 0.37 -0.09 -0.55 8.28 7.81 1j0qA7 THR 73 HA -0.09 -0.01 0.40 -0.75 4.39 3.94 1j0qA7 THR 73 HB -0.44 0.12 0.15 -0.04 4.32 4.10 1j0qA7 THR 73 HG23 -0.05 -0.03 0.02 -0.04 1.22 1.12 1j0qA7 PHE 74 H -0.16 0.52 -0.23 -0.55 8.34 7.91 1j0qA7 PHE 74 HA -0.10 0.03 0.55 -0.75 4.62 4.35 1j0qA7 PHE 74 HB2 0.01 0.07 0.06 -0.04 3.15 3.25 1j0qA7 PHE 74 HB3 -0.05 -0.07 0.12 -0.04 3.06 3.02 1j0qA7 PHE 74 HD2 -0.13 -0.02 -0.14 -0.04 7.28 6.96 1j0qA7 PHE 74 HE2 -0.42 -0.05 -0.08 -0.04 7.38 6.80 1j0qA7 PHE 74 HZ -1.38 -0.05 -0.04 -0.04 7.32 5.81 1j0qA7 ILE 75 H -0.16 0.45 -0.28 -0.55 8.25 7.72 1j0qA7 ILE 75 HA -0.65 0.05 0.72 -0.75 4.18 3.54 1j0qA7 ILE 75 HB -0.22 0.22 0.21 -0.04 1.89 2.06 1j0qA7 ILE 75 HG12 -0.40 0.16 0.17 -0.04 1.49 1.38 1j0qA7 ILE 75 HG13 -0.25 -0.09 0.10 -0.04 1.21 0.93 1j0qA7 ILE 75 HG23 -0.25 -0.06 -0.07 -0.04 0.93 0.51 1j0qA7 ILE 75 HD13 -0.91 -0.03 0.02 -0.04 0.88 -0.07 1j0qA7 ILE 76 H -0.54 0.50 0.47 -0.55 8.25 8.13 1j0qA7 ILE 76 HA -0.28 0.19 0.77 -0.75 4.18 4.11 1j0qA7 ILE 76 HB -0.45 -0.05 0.11 -0.04 1.89 1.46 1j0qA7 ILE 76 HG12 -1.21 -0.05 -0.17 -0.04 1.49 0.03 1j0qA7 ILE 76 HG13 -0.98 0.09 -0.21 -0.04 1.21 0.07 1j0qA7 ILE 76 HG23 -0.21 0.06 -0.09 -0.04 0.93 0.65 1j0qA7 ILE 76 HD13 -2.19 -0.03 -0.29 -0.04 0.88 -1.68 1j0qA7 GLY 77 H -0.49 0.33 0.36 -0.55 8.43 8.09 1j0qA7 GLY 77 HA2 -0.26 -0.01 0.62 -0.51 4.01 3.85 1j0qA7 GLY 77 HA3 -1.38 0.04 -0.02 -0.51 4.01 2.14 1j0qA7 GLU 78 H 0.10 0.09 0.23 -0.55 8.60 8.48 1j0qA7 GLU 78 HA -0.04 0.08 0.93 -0.75 4.29 4.51 1j0qA7 GLU 78 HB2 0.24 -0.07 0.00 -0.04 2.09 2.22 1j0qA7 GLU 78 HB3 0.17 0.16 0.05 -0.04 1.99 2.34 1j0qA7 GLU 78 HG2 0.23 0.09 -0.04 -0.04 2.34 2.58 1j0qA7 GLU 78 HG3 0.04 0.19 -0.19 -0.04 2.34 2.33 1j0qA7 LEU 79 H 0.01 0.75 0.29 -0.55 8.37 8.88 1j0qA7 LEU 79 HA 0.02 0.02 0.41 -0.75 4.35 4.04 1j0qA7 LEU 79 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 1j0qA7 LEU 79 HB3 0.06 0.03 0.21 -0.04 1.64 1.90 1j0qA7 LEU 79 HG 0.00 0.03 -0.28 -0.04 1.64 1.35 1j0qA7 LEU 79 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 1j0qA7 LEU 79 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1j0qA7 HIS 80 H 0.04 0.54 0.43 -0.55 8.41 8.87 1j0qA7 HIS 80 HA -0.46 0.14 0.36 -0.75 4.63 3.92 1j0qA7 HIS 80 HB2 -0.05 0.06 -0.22 -0.04 3.26 3.00 1j0qA7 HIS 80 HB3 -0.04 -0.19 0.20 -0.04 3.20 3.12 1j0qA7 HIS 80 HD2 -0.12 0.02 -0.06 -0.04 6.97 6.76 1j0qA7 HIS 80 HE1 0.00 0.05 -0.04 -0.04 7.75 7.72 1j0qA7 PRO 81 HA -0.19 0.08 0.09 -0.51 4.44 3.91 1j0qA7 PRO 81 HB2 -0.24 0.01 -0.00 -0.04 2.28 2.01 1j0qA7 PRO 81 HB3 -0.12 0.11 0.09 -0.04 2.02 2.06 1j0qA7 PRO 81 HG2 -0.10 0.04 0.07 -0.04 2.03 1.99 1j0qA7 PRO 81 HG3 -0.22 0.08 0.11 -0.04 2.03 1.95 1j0qA7 PRO 81 HD2 -1.26 0.07 0.17 -0.04 3.68 2.61 1j0qA7 PRO 81 HD3 -1.26 0.25 0.26 -0.04 3.65 2.86 1j0qA7 ASP 82 H -0.30 0.08 -0.44 -0.55 8.40 7.20 1j0qA7 ASP 82 HA 0.02 0.09 0.53 -0.75 4.63 4.53 1j0qA7 ASP 82 HB2 0.24 0.00 0.09 -0.04 2.71 2.99 1j0qA7 ASP 82 HB3 0.24 -0.03 0.05 -0.04 2.70 2.92 1j0qA7 ASP 83 H -0.01 0.57 -0.10 -0.55 8.40 8.32 1j0qA7 ASP 83 HA 0.03 0.00 0.38 -0.75 4.63 4.28 1j0qA7 ASP 83 HB2 0.02 0.08 0.10 -0.04 2.71 2.86 1j0qA7 ASP 83 HB3 0.01 0.01 -0.21 -0.04 2.70 2.46 1j0qA7 ARG 84 H -0.01 0.60 -0.38 -0.55 8.46 8.11 1j0qA7 ARG 84 HA 0.04 0.17 0.58 -0.75 4.34 4.38 1j0qA7 ARG 84 HB2 0.07 0.00 -0.03 -0.04 1.90 1.90 1j0qA7 ARG 84 HB3 0.12 -0.00 0.01 -0.04 1.80 1.89 1j0qA7 ARG 84 HG2 0.09 -0.14 -0.60 -0.04 1.67 0.98 1j0qA7 ARG 84 HG3 0.32 -0.06 -0.13 -0.04 1.67 1.76 1j0qA7 ARG 84 HD2 0.16 -0.06 -0.03 -0.04 3.22 3.25 1j0qA7 ARG 84 HD3 0.08 0.19 0.01 -0.04 3.22 3.46