============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 6 0.840 4.899 3.544 7.845 -99.200 -91.000 PHE 9 1.000 5.080 -4.927 2.166 -99.200 -91.000 TYR 17 0.840 15.143 -3.658 1.259 -99.200 -91.000 HIS 28 0.900 6.577 13.524 -6.333 -99.200 -91.000 HIS 33 0.900 16.953 2.724 2.327 -99.200 -91.000 HIS 34 0.900 11.704 0.623 9.050 -99.200 -91.000 TRP 61 1.040 -7.401 -16.870 -2.333 -99.200 -91.000 TRP6 61 1.020 -8.492 -18.460 -0.909 -99.200 -91.000 PHE 84 1.000 -13.564 -0.048 -1.053 -99.200 -91.000 TRP 88 1.040 -2.579 9.113 -5.819 -99.200 -91.000 TRP6 88 1.020 -1.483 11.072 -6.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqiA4 MET 1 HA 0.00 -0.09 0.20 -0.75 4.52 3.88 1hqiA4 MET 1 HB2 0.00 -0.04 0.00 -0.04 2.15 2.08 1hqiA4 MET 1 HB3 0.00 0.09 -0.11 -0.04 2.03 1.97 1hqiA4 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1hqiA4 MET 1 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 1hqiA4 MET 1 HE3 0.00 -0.00 0.05 -0.04 2.10 2.11 1hqiA4 SER 2 H 0.01 0.04 0.09 -0.55 8.46 8.05 1hqiA4 SER 2 HA 0.02 0.09 0.53 -0.75 4.49 4.37 1hqiA4 SER 2 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1hqiA4 SER 2 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 1hqiA4 SER 3 H 0.03 0.19 0.07 -0.55 8.46 8.21 1hqiA4 SER 3 HA 0.02 0.17 0.84 -0.75 4.49 4.77 1hqiA4 SER 3 HB2 0.04 -0.02 0.13 -0.04 3.95 4.05 1hqiA4 SER 3 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.84 1hqiA4 LEU 4 H 0.03 0.20 0.04 -0.55 8.37 8.10 1hqiA4 LEU 4 HA 0.07 -0.07 0.82 -0.75 4.35 4.42 1hqiA4 LEU 4 HB2 0.03 0.20 0.24 -0.04 1.64 2.08 1hqiA4 LEU 4 HB3 0.03 -0.04 0.21 -0.04 1.64 1.80 1hqiA4 LEU 4 HG 0.02 -0.14 -0.03 -0.04 1.64 1.45 1hqiA4 LEU 4 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1hqiA4 LEU 4 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 1hqiA4 VAL 5 H 0.06 0.05 0.03 -0.55 8.24 7.83 1hqiA4 VAL 5 HA 0.06 0.48 1.10 -0.75 4.13 5.01 1hqiA4 VAL 5 HB 0.03 -0.08 -0.01 -0.04 2.12 2.02 1hqiA4 VAL 5 HG13 0.06 -0.06 -0.16 -0.04 0.97 0.77 1hqiA4 VAL 5 HG23 0.04 -0.11 -0.14 -0.04 0.95 0.70 1hqiA4 TYR 6 H 0.05 0.18 -0.01 -0.55 8.29 7.96 1hqiA4 TYR 6 HA -0.05 0.04 0.69 -0.75 4.56 4.48 1hqiA4 TYR 6 HB2 -0.04 0.11 -0.05 -0.04 3.06 3.04 1hqiA4 TYR 6 HB3 -0.03 -0.01 -0.13 -0.04 2.98 2.76 1hqiA4 TYR 6 HD2 -0.07 0.04 -0.19 -0.04 7.15 6.89 1hqiA4 TYR 6 HE2 -0.12 -0.01 -0.22 -0.04 6.85 6.46 1hqiA4 ILE 7 H -0.41 0.76 0.31 -0.55 8.25 8.36 1hqiA4 ILE 7 HA -0.61 0.04 0.34 -0.75 4.18 3.19 1hqiA4 ILE 7 HB -0.18 0.17 0.18 -0.04 1.89 2.02 1hqiA4 ILE 7 HG12 -0.18 0.10 0.05 -0.04 1.49 1.41 1hqiA4 ILE 7 HG13 -0.20 -0.06 -0.10 -0.04 1.21 0.81 1hqiA4 ILE 7 HG23 -0.12 -0.02 -0.25 -0.04 0.93 0.50 1hqiA4 ILE 7 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.67 1hqiA4 ALA 8 H -0.41 0.20 0.08 -0.55 8.40 7.71 1hqiA4 ALA 8 HA -0.51 0.11 0.88 -0.75 4.34 4.06 1hqiA4 ALA 8 HB3 -0.14 0.01 -0.18 -0.04 1.41 1.06 1hqiA4 PHE 9 H -0.97 0.45 0.25 -0.55 8.34 7.52 1hqiA4 PHE 9 HA -0.03 0.13 0.47 -0.75 4.62 4.43 1hqiA4 PHE 9 HB2 -0.03 0.09 0.15 -0.04 3.15 3.33 1hqiA4 PHE 9 HB3 -0.05 -0.07 0.06 -0.04 3.06 2.96 1hqiA4 PHE 9 HD2 -0.03 -0.08 -0.33 -0.04 7.28 6.80 1hqiA4 PHE 9 HE2 -0.03 -0.06 -0.04 -0.04 7.38 7.21 1hqiA4 PHE 9 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 1hqiA4 GLN 10 H 0.24 0.37 0.16 -0.55 8.47 8.69 1hqiA4 GLN 10 HA 0.21 0.19 1.01 -0.75 4.36 5.02 1hqiA4 GLN 10 HB2 0.10 -0.02 0.02 -0.04 2.15 2.21 1hqiA4 GLN 10 HB3 0.08 -0.05 0.34 -0.04 2.02 2.36 1hqiA4 GLN 10 HG2 0.11 0.21 0.24 -0.04 2.40 2.92 1hqiA4 GLN 10 HG3 0.07 -0.02 0.05 -0.04 2.39 2.45 1hqiA4 GLN 10 HE21 0.05 -0.06 -0.11 -0.04 6.97 6.81 1hqiA4 GLN 10 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 1hqiA4 ASP 11 H 0.31 0.23 0.05 -0.55 8.40 8.44 1hqiA4 ASP 11 HA 0.01 0.21 0.94 -0.75 4.63 5.03 1hqiA4 ASP 11 HB2 -0.09 -0.06 0.10 -0.04 2.71 2.61 1hqiA4 ASP 11 HB3 -0.27 0.06 -0.00 -0.04 2.70 2.45 1hqiA4 ASN 12 H 0.01 0.21 0.13 -0.55 8.53 8.33 1hqiA4 ASN 12 HA 0.04 0.17 0.46 -0.75 4.76 4.68 1hqiA4 ASN 12 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 1hqiA4 ASN 12 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 1hqiA4 ASN 12 HD21 0.01 0.02 0.07 -0.04 7.03 7.09 1hqiA4 ASN 12 HD22 0.02 -0.05 0.26 -0.04 7.74 7.93 1hqiA4 ASP 13 H 0.02 0.01 -0.46 -0.55 8.40 7.42 1hqiA4 ASP 13 HA 0.02 0.12 0.61 -0.75 4.63 4.64 1hqiA4 ASP 13 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 1hqiA4 ASP 13 HB3 0.01 -0.02 0.16 -0.04 2.70 2.81 1hqiA4 ASN 14 H 0.04 0.33 0.22 -0.55 8.53 8.57 1hqiA4 ASN 14 HA 0.12 0.12 0.36 -0.75 4.76 4.61 1hqiA4 ASN 14 HB2 0.01 0.11 0.12 -0.04 2.88 3.08 1hqiA4 ASN 14 HB3 0.03 0.00 0.08 -0.04 2.79 2.86 1hqiA4 ASN 14 HD21 -0.12 0.01 0.04 -0.04 7.03 6.92 1hqiA4 ASN 14 HD22 -0.11 0.07 0.06 -0.04 7.74 7.72 1hqiA4 ALA 15 H 0.05 0.01 -0.67 -0.55 8.40 7.25 1hqiA4 ALA 15 HA 0.06 0.07 0.35 -0.75 4.34 4.06 1hqiA4 ALA 15 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 1hqiA4 ARG 16 H 0.09 0.34 -0.29 -0.55 8.46 8.05 1hqiA4 ARG 16 HA 0.08 0.04 0.32 -0.75 4.34 4.02 1hqiA4 ARG 16 HB2 0.19 0.11 0.08 -0.04 1.90 2.24 1hqiA4 ARG 16 HB3 0.20 0.03 -0.08 -0.04 1.80 1.91 1hqiA4 ARG 16 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 1hqiA4 ARG 16 HG3 0.08 0.01 0.01 -0.04 1.67 1.73 1hqiA4 ARG 16 HD2 0.14 0.03 -0.03 -0.04 3.22 3.32 1hqiA4 ARG 16 HD3 0.20 0.02 -0.02 -0.04 3.22 3.37 1hqiA4 TYR 17 H 0.24 0.18 -0.29 -0.55 8.29 7.87 1hqiA4 TYR 17 HA 0.05 0.03 0.39 -0.75 4.56 4.27 1hqiA4 TYR 17 HB2 0.05 0.02 0.20 -0.04 3.06 3.29 1hqiA4 TYR 17 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 1hqiA4 TYR 17 HD2 0.07 -0.01 0.02 -0.04 7.15 7.19 1hqiA4 TYR 17 HE2 0.12 0.07 0.08 -0.04 6.85 7.08 1hqiA4 VAL 18 H 0.16 0.38 -0.22 -0.55 8.24 8.01 1hqiA4 VAL 18 HA 0.10 0.01 0.40 -0.75 4.13 3.88 1hqiA4 VAL 18 HB 0.06 0.12 0.23 -0.04 2.12 2.49 1hqiA4 VAL 18 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1hqiA4 VAL 18 HG23 0.07 -0.02 0.04 -0.04 0.95 1.00 1hqiA4 VAL 19 H 0.05 0.49 -0.01 -0.55 8.24 8.22 1hqiA4 VAL 19 HA 0.01 -0.02 0.34 -0.75 4.13 3.71 1hqiA4 VAL 19 HB 0.02 0.11 0.07 -0.04 2.12 2.28 1hqiA4 VAL 19 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 1hqiA4 VAL 19 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 1hqiA4 GLU 20 H 0.00 0.31 -0.92 -0.55 8.60 7.45 1hqiA4 GLU 20 HA -0.08 -0.01 0.46 -0.75 4.29 3.91 1hqiA4 GLU 20 HB2 -0.19 0.05 0.27 -0.04 2.09 2.17 1hqiA4 GLU 20 HB3 -0.18 -0.03 0.15 -0.04 1.99 1.89 1hqiA4 GLU 20 HG2 -0.31 -0.09 0.04 -0.04 2.34 1.94 1hqiA4 GLU 20 HG3 -0.18 -0.01 0.10 -0.04 2.34 2.21 1hqiA4 ALA 21 H 0.03 0.57 0.16 -0.55 8.40 8.61 1hqiA4 ALA 21 HA 0.06 -0.03 0.35 -0.75 4.34 3.96 1hqiA4 ALA 21 HB3 0.07 0.01 0.10 -0.04 1.41 1.54 1hqiA4 ILE 22 H 0.01 0.34 -0.56 -0.55 8.25 7.49 1hqiA4 ILE 22 HA 0.01 -0.01 0.38 -0.75 4.18 3.80 1hqiA4 ILE 22 HB -0.00 0.27 0.15 -0.04 1.89 2.27 1hqiA4 ILE 22 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 1hqiA4 ILE 22 HG13 0.02 0.18 -0.02 -0.04 1.21 1.34 1hqiA4 ILE 22 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1hqiA4 ILE 22 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1hqiA4 ILE 23 H -0.02 0.47 -0.06 -0.55 8.25 8.08 1hqiA4 ILE 23 HA -0.03 -0.07 0.38 -0.75 4.18 3.71 1hqiA4 ILE 23 HB -0.06 0.09 0.18 -0.04 1.89 2.06 1hqiA4 ILE 23 HG12 -0.04 0.27 0.21 -0.04 1.49 1.89 1hqiA4 ILE 23 HG13 -0.07 -0.07 0.05 -0.04 1.21 1.09 1hqiA4 ILE 23 HG23 -0.06 0.02 -0.26 -0.04 0.93 0.60 1hqiA4 ILE 23 HD13 -0.05 -0.03 0.02 -0.04 0.88 0.78 1hqiA4 GLN 24 H -0.02 0.34 -0.16 -0.55 8.47 8.08 1hqiA4 GLN 24 HA -0.01 0.15 0.37 -0.75 4.36 4.12 1hqiA4 GLN 24 HB2 0.01 -0.08 0.07 -0.04 2.15 2.11 1hqiA4 GLN 24 HB3 0.03 0.04 -0.04 -0.04 2.02 2.01 1hqiA4 GLN 24 HG2 -0.00 0.02 0.07 -0.04 2.40 2.44 1hqiA4 GLN 24 HG3 0.06 -0.10 0.00 -0.04 2.39 2.32 1hqiA4 GLN 24 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 1hqiA4 GLN 24 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.61 1hqiA4 ASP 25 H 0.01 0.28 -0.59 -0.55 8.40 7.56 1hqiA4 ASP 25 HA 0.01 -0.11 0.34 -0.75 4.63 4.12 1hqiA4 ASP 25 HB2 0.01 -0.02 0.28 -0.04 2.71 2.94 1hqiA4 ASP 25 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1hqiA4 ASN 26 H -0.00 0.47 -0.25 -0.55 8.53 8.20 1hqiA4 ASN 26 HA 0.01 0.04 0.60 -0.75 4.76 4.66 1hqiA4 ASN 26 HB2 0.01 -0.04 0.20 -0.04 2.88 3.00 1hqiA4 ASN 26 HB3 0.01 -0.08 0.09 -0.04 2.79 2.77 1hqiA4 ASN 26 HD21 -0.02 0.26 0.25 -0.04 7.03 7.48 1hqiA4 ASN 26 HD22 -0.02 -0.12 -0.07 -0.04 7.74 7.49 1hqiA4 PRO 27 HA 0.01 0.23 0.54 -0.51 4.44 4.71 1hqiA4 PRO 27 HB2 0.04 -0.03 0.26 -0.04 2.28 2.50 1hqiA4 PRO 27 HB3 0.02 0.02 0.15 -0.04 2.02 2.16 1hqiA4 PRO 27 HG2 0.03 -0.04 0.10 -0.04 2.03 2.08 1hqiA4 PRO 27 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1hqiA4 PRO 27 HD2 0.02 -0.00 0.21 -0.04 3.68 3.87 1hqiA4 PRO 27 HD3 0.01 0.37 0.30 -0.04 3.65 4.29 1hqiA4 HIS 28 H 0.06 0.36 -0.73 -0.55 8.41 7.55 1hqiA4 HIS 28 HA -0.02 0.12 0.65 -0.75 4.63 4.63 1hqiA4 HIS 28 HB2 -0.02 0.01 -0.32 -0.04 3.26 2.88 1hqiA4 HIS 28 HB3 -0.05 -0.05 -0.04 -0.04 3.20 3.02 1hqiA4 HIS 28 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 1hqiA4 HIS 28 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1hqiA4 ALA 29 H 0.07 0.04 0.06 -0.55 8.40 8.02 1hqiA4 ALA 29 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 1hqiA4 ALA 29 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1hqiA4 VAL 30 H -0.04 0.08 0.17 -0.55 8.24 7.90 1hqiA4 VAL 30 HA -0.05 0.20 0.79 -0.75 4.13 4.31 1hqiA4 VAL 30 HB -0.05 -0.07 0.02 -0.04 2.12 1.98 1hqiA4 VAL 30 HG13 -0.06 0.01 0.05 -0.04 0.97 0.93 1hqiA4 VAL 30 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 1hqiA4 VAL 31 H -0.09 0.19 0.18 -0.55 8.24 7.97 1hqiA4 VAL 31 HA -0.16 0.19 0.93 -0.75 4.13 4.34 1hqiA4 VAL 31 HB -0.35 -0.06 -0.01 -0.04 2.12 1.66 1hqiA4 VAL 31 HG13 -0.12 0.02 -0.06 -0.04 0.97 0.76 1hqiA4 VAL 31 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.83 1hqiA4 GLN 32 H -0.32 0.25 0.10 -0.55 8.47 7.96 1hqiA4 GLN 32 HA -0.20 0.12 0.73 -0.75 4.36 4.26 1hqiA4 GLN 32 HB2 -0.16 -0.03 -0.31 -0.04 2.15 1.61 1hqiA4 GLN 32 HB3 -0.25 -0.04 -0.05 -0.04 2.02 1.64 1hqiA4 GLN 32 HG2 0.04 0.04 -0.05 -0.04 2.40 2.39 1hqiA4 GLN 32 HG3 -0.07 0.06 -0.01 -0.04 2.39 2.32 1hqiA4 GLN 32 HE21 -0.36 -0.02 -0.16 -0.04 6.97 6.39 1hqiA4 GLN 32 HE22 -0.20 -0.02 -0.19 -0.04 7.69 7.23 1hqiA4 HIS 33 H -0.20 0.16 0.07 -0.55 8.41 7.89 1hqiA4 HIS 33 HA 0.06 0.07 0.66 -0.75 4.63 4.67 1hqiA4 HIS 33 HB2 0.10 0.00 0.10 -0.04 3.26 3.42 1hqiA4 HIS 33 HB3 0.19 0.03 0.03 -0.04 3.20 3.41 1hqiA4 HIS 33 HD2 0.11 0.02 -0.03 -0.04 6.97 7.02 1hqiA4 HIS 33 HE1 0.01 0.05 -0.04 -0.04 7.75 7.72 1hqiA4 HIS 34 H 0.32 0.23 0.26 -0.55 8.41 8.68 1hqiA4 HIS 34 HA 0.07 0.25 0.92 -0.75 4.63 5.11 1hqiA4 HIS 34 HB2 0.06 0.16 -0.02 -0.04 3.26 3.42 1hqiA4 HIS 34 HB3 0.06 -0.30 0.02 -0.04 3.20 2.94 1hqiA4 HIS 34 HD2 0.00 0.19 -0.71 -0.04 6.97 6.41 1hqiA4 HIS 34 HE1 -0.01 -0.00 -0.11 -0.04 7.75 7.58 1hqiA4 PRO 35 HA 0.07 0.17 0.58 -0.51 4.44 4.74 1hqiA4 PRO 35 HB2 0.01 0.03 0.24 -0.04 2.28 2.51 1hqiA4 PRO 35 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1hqiA4 PRO 35 HG2 -0.05 0.03 0.06 -0.04 2.03 2.04 1hqiA4 PRO 35 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1hqiA4 PRO 35 HD2 -0.17 0.10 0.17 -0.04 3.68 3.74 1hqiA4 PRO 35 HD3 -0.00 0.23 0.07 -0.04 3.65 3.90 1hqiA4 ALA 36 H 0.15 0.29 -0.66 -0.55 8.40 7.64 1hqiA4 ALA 36 HA 0.07 0.03 0.31 -0.75 4.34 4.00 1hqiA4 ALA 36 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.37 1hqiA4 MET 37 H 0.20 -0.05 -0.04 -0.55 8.47 8.04 1hqiA4 MET 37 HA 0.10 0.22 0.83 -0.75 4.52 4.93 1hqiA4 MET 37 HB2 0.32 -0.06 -0.02 -0.04 2.15 2.35 1hqiA4 MET 37 HB3 -0.00 0.00 -0.05 -0.04 2.03 1.94 1hqiA4 MET 37 HG2 0.09 0.01 -0.17 -0.04 2.63 2.52 1hqiA4 MET 37 HG3 0.10 0.07 -0.19 -0.04 2.56 2.50 1hqiA4 MET 37 HE3 0.07 0.02 -0.15 -0.04 2.10 2.00 1hqiA4 ILE 38 H -0.06 0.56 0.27 -0.55 8.25 8.47 1hqiA4 ILE 38 HA -0.11 0.09 0.73 -0.75 4.18 4.13 1hqiA4 ILE 38 HB 0.11 -0.05 -0.03 -0.04 1.89 1.88 1hqiA4 ILE 38 HG12 0.23 0.28 0.24 -0.04 1.49 2.20 1hqiA4 ILE 38 HG13 0.32 -0.06 0.05 -0.04 1.21 1.47 1hqiA4 ILE 38 HG23 0.32 0.09 0.05 -0.04 0.93 1.35 1hqiA4 ILE 38 HD13 0.17 0.13 -0.32 -0.04 0.88 0.82 1hqiA4 ARG 39 H -0.33 0.30 0.22 -0.55 8.46 8.10 1hqiA4 ARG 39 HA -0.64 0.02 0.37 -0.75 4.34 3.33 1hqiA4 ARG 39 HB2 -0.65 -0.14 -0.34 -0.04 1.90 0.72 1hqiA4 ARG 39 HB3 -0.44 0.41 0.53 -0.04 1.80 2.25 1hqiA4 ARG 39 HG2 -3.38 0.12 0.36 -0.04 1.67 -1.27 1hqiA4 ARG 39 HG3 -0.78 -0.08 -0.07 -0.04 1.67 0.70 1hqiA4 ARG 39 HD2 -0.33 -0.03 0.15 -0.04 3.22 2.97 1hqiA4 ARG 39 HD3 -0.45 -0.03 0.05 -0.04 3.22 2.75 1hqiA4 ILE 40 H -0.27 0.43 0.33 -0.55 8.25 8.19 1hqiA4 ILE 40 HA -0.12 0.07 0.61 -0.75 4.18 3.98 1hqiA4 ILE 40 HB -0.09 0.04 0.01 -0.04 1.89 1.81 1hqiA4 ILE 40 HG12 -0.16 0.23 -0.23 -0.04 1.49 1.28 1hqiA4 ILE 40 HG13 -0.16 -0.25 -0.65 -0.04 1.21 0.11 1hqiA4 ILE 40 HG23 -0.09 -0.00 0.25 -0.04 0.93 1.04 1hqiA4 ILE 40 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.72 1hqiA4 GLU 41 H -0.03 0.28 0.20 -0.55 8.60 8.49 1hqiA4 GLU 41 HA 0.05 -0.04 0.75 -0.75 4.29 4.30 1hqiA4 GLU 41 HB2 0.06 0.24 0.34 -0.04 2.09 2.68 1hqiA4 GLU 41 HB3 0.21 -0.07 0.16 -0.04 1.99 2.25 1hqiA4 GLU 41 HG2 0.00 -0.07 -0.17 -0.04 2.34 2.06 1hqiA4 GLU 41 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.27 1hqiA4 ALA 42 H 0.05 0.45 0.14 -0.55 8.40 8.49 1hqiA4 ALA 42 HA 0.00 0.24 0.86 -0.75 4.34 4.69 1hqiA4 ALA 42 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1hqiA4 GLU 43 H 0.11 0.15 0.19 -0.55 8.60 8.51 1hqiA4 GLU 43 HA 0.07 0.10 0.93 -0.75 4.29 4.64 1hqiA4 GLU 43 HB2 0.12 -0.03 0.07 -0.04 2.09 2.21 1hqiA4 GLU 43 HB3 0.11 0.01 0.25 -0.04 1.99 2.32 1hqiA4 GLU 43 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1hqiA4 GLU 43 HG3 0.02 0.09 -0.39 -0.04 2.34 2.02 1hqiA4 LYS 44 H 0.17 -0.04 0.18 -0.55 8.42 8.17 1hqiA4 LYS 44 HA 0.11 0.23 0.58 -0.75 4.32 4.49 1hqiA4 LYS 44 HB2 0.58 0.06 -0.30 -0.04 1.87 2.17 1hqiA4 LYS 44 HB3 0.50 -0.06 0.21 -0.04 1.79 2.40 1hqiA4 LYS 44 HG2 -0.23 -0.12 0.13 -0.04 1.46 1.21 1hqiA4 LYS 44 HG3 0.02 0.09 0.22 -0.04 1.46 1.75 1hqiA4 LYS 44 HD2 0.15 0.14 0.15 -0.04 1.69 2.09 1hqiA4 LYS 44 HD3 0.29 -0.05 0.05 -0.04 1.68 1.92 1hqiA4 LYS 44 HE2 -0.13 -0.01 0.04 -0.04 2.99 2.84 1hqiA4 LYS 44 HE3 -0.39 -0.07 0.04 -0.04 2.99 2.53 1hqiA4 ARG 45 H 0.01 0.18 0.16 -0.55 8.46 8.26 1hqiA4 ARG 45 HA 0.08 0.07 0.87 -0.75 4.34 4.60 1hqiA4 ARG 45 HB2 -0.01 0.03 -0.21 -0.04 1.90 1.67 1hqiA4 ARG 45 HB3 -0.05 0.00 0.08 -0.04 1.80 1.79 1hqiA4 ARG 45 HG2 -0.00 0.26 0.16 -0.04 1.67 2.05 1hqiA4 ARG 45 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 1hqiA4 ARG 45 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1hqiA4 ARG 45 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1hqiA4 LEU 46 H -0.02 0.40 0.28 -0.55 8.37 8.49 1hqiA4 LEU 46 HA -0.08 0.07 0.57 -0.75 4.35 4.16 1hqiA4 LEU 46 HB2 0.06 -0.02 -1.26 -0.04 1.64 0.38 1hqiA4 LEU 46 HB3 0.03 -0.25 -0.31 -0.04 1.64 1.07 1hqiA4 LEU 46 HG 0.26 -0.05 -0.01 -0.04 1.64 1.80 1hqiA4 LEU 46 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.90 1hqiA4 LEU 46 HD23 0.06 -0.01 0.08 -0.04 0.89 0.98 1hqiA4 GLU 47 H -0.04 0.23 0.16 -0.55 8.60 8.40 1hqiA4 GLU 47 HA -0.01 0.16 1.01 -0.75 4.29 4.70 1hqiA4 GLU 47 HB2 -0.05 0.05 -0.11 -0.04 2.09 1.94 1hqiA4 GLU 47 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.94 1hqiA4 GLU 47 HG2 0.00 -0.00 0.10 -0.04 2.34 2.40 1hqiA4 GLU 47 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 1hqiA4 ILE 48 H 0.05 0.47 0.40 -0.55 8.25 8.61 1hqiA4 ILE 48 HA 0.05 0.04 0.66 -0.75 4.18 4.17 1hqiA4 ILE 48 HB 0.20 0.03 -0.01 -0.04 1.89 2.07 1hqiA4 ILE 48 HG12 0.08 0.20 -0.75 -0.04 1.49 0.98 1hqiA4 ILE 48 HG13 0.10 0.08 -0.45 -0.04 1.21 0.89 1hqiA4 ILE 48 HG23 0.07 -0.02 0.11 -0.04 0.93 1.05 1hqiA4 ILE 48 HD13 0.20 -0.01 -0.19 -0.04 0.88 0.84 1hqiA4 ARG 49 H 0.04 0.10 0.17 -0.55 8.46 8.22 1hqiA4 ARG 49 HA 0.04 0.18 0.66 -0.75 4.34 4.47 1hqiA4 ARG 49 HB2 0.00 -0.07 0.17 -0.04 1.90 1.96 1hqiA4 ARG 49 HB3 0.01 -0.04 0.27 -0.04 1.80 2.00 1hqiA4 ARG 49 HG2 0.02 0.01 -0.01 -0.04 1.67 1.64 1hqiA4 ARG 49 HG3 0.01 0.05 0.09 -0.04 1.67 1.78 1hqiA4 ARG 49 HD2 0.00 -0.03 0.09 -0.04 3.22 3.24 1hqiA4 ARG 49 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 1hqiA4 ARG 50 H 0.00 0.21 0.22 -0.55 8.46 8.33 1hqiA4 ARG 50 HA -0.05 0.18 0.51 -0.75 4.34 4.23 1hqiA4 ARG 50 HB2 -0.00 0.08 0.15 -0.04 1.90 2.08 1hqiA4 ARG 50 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.83 1hqiA4 ARG 50 HG2 -0.08 0.00 0.12 -0.04 1.67 1.68 1hqiA4 ARG 50 HG3 -0.02 0.09 0.03 -0.04 1.67 1.73 1hqiA4 ARG 50 HD2 -0.06 -0.04 -0.49 -0.04 3.22 2.59 1hqiA4 ARG 50 HD3 -0.09 -0.04 -0.17 -0.04 3.22 2.89 1hqiA4 GLU 51 H -0.04 0.06 -0.12 -0.55 8.60 7.96 1hqiA4 GLU 51 HA -0.07 0.11 0.32 -0.75 4.29 3.90 1hqiA4 GLU 51 HB2 -0.03 0.08 0.04 -0.04 2.09 2.13 1hqiA4 GLU 51 HB3 -0.03 0.04 0.11 -0.04 1.99 2.06 1hqiA4 GLU 51 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 1hqiA4 GLU 51 HG3 -0.03 -0.24 -0.10 -0.04 2.34 1.93 1hqiA4 THR 52 H -0.10 0.17 -0.74 -0.55 8.28 7.06 1hqiA4 THR 52 HA -0.10 0.05 0.41 -0.75 4.39 3.99 1hqiA4 THR 52 HB -0.25 0.09 -0.06 -0.04 4.32 4.05 1hqiA4 THR 52 HG23 0.18 -0.01 -0.04 -0.04 1.22 1.31 1hqiA4 VAL 53 H -0.67 0.25 -0.12 -0.55 8.24 7.14 1hqiA4 VAL 53 HA -1.22 -0.00 0.27 -0.75 4.13 2.42 1hqiA4 VAL 53 HB -0.26 0.09 0.06 -0.04 2.12 1.97 1hqiA4 VAL 53 HG13 -0.09 -0.00 -0.03 -0.04 0.97 0.80 1hqiA4 VAL 53 HG23 -0.43 -0.02 0.03 -0.04 0.95 0.49 1hqiA4 GLU 54 H -0.23 0.25 -0.84 -0.55 8.60 7.24 1hqiA4 GLU 54 HA -0.08 0.04 0.46 -0.75 4.29 3.95 1hqiA4 GLU 54 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.99 1hqiA4 GLU 54 HB3 -0.09 0.32 0.20 -0.04 1.99 2.38 1hqiA4 GLU 54 HG2 -0.04 0.01 -0.16 -0.04 2.34 2.11 1hqiA4 GLU 54 HG3 -0.04 -0.06 -0.08 -0.04 2.34 2.12 1hqiA4 GLU 55 H -0.12 0.34 0.05 -0.55 8.60 8.32 1hqiA4 GLU 55 HA -0.02 0.01 0.37 -0.75 4.29 3.90 1hqiA4 GLU 55 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.15 1hqiA4 GLU 55 HB3 -0.02 0.02 0.14 -0.04 1.99 2.08 1hqiA4 GLU 55 HG2 0.03 0.01 -0.20 -0.04 2.34 2.13 1hqiA4 GLU 55 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1hqiA4 ASN 56 H -0.08 0.50 -0.19 -0.55 8.53 8.21 1hqiA4 ASN 56 HA 0.07 0.02 0.24 -0.75 4.76 4.33 1hqiA4 ASN 56 HB2 0.07 0.01 -0.03 -0.04 2.88 2.89 1hqiA4 ASN 56 HB3 0.10 0.07 -0.14 -0.04 2.79 2.78 1hqiA4 ASN 56 HD21 0.09 0.00 -0.09 -0.04 7.03 6.98 1hqiA4 ASN 56 HD22 0.09 -0.01 -0.08 -0.04 7.74 7.70 1hqiA4 LEU 57 H -0.04 0.40 -0.45 -0.55 8.37 7.74 1hqiA4 LEU 57 HA 0.03 -0.01 0.39 -0.75 4.35 4.01 1hqiA4 LEU 57 HB2 -0.02 0.04 0.15 -0.04 1.64 1.78 1hqiA4 LEU 57 HB3 -0.02 0.18 0.24 -0.04 1.64 2.00 1hqiA4 LEU 57 HG 0.02 -0.02 -0.24 -0.04 1.64 1.35 1hqiA4 LEU 57 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1hqiA4 LEU 57 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1hqiA4 GLY 58 H 0.00 0.56 -0.05 -0.55 8.43 8.40 1hqiA4 GLY 58 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 1hqiA4 GLY 58 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1hqiA4 ARG 59 H 0.04 0.32 -0.88 -0.55 8.46 7.39 1hqiA4 ARG 59 HA 0.09 0.12 0.83 -0.75 4.34 4.63 1hqiA4 ARG 59 HB2 0.05 0.07 -0.06 -0.04 1.90 1.92 1hqiA4 ARG 59 HB3 0.06 -0.02 0.05 -0.04 1.80 1.85 1hqiA4 ARG 59 HG2 0.06 -0.07 0.08 -0.04 1.67 1.69 1hqiA4 ARG 59 HG3 0.07 0.01 0.06 -0.04 1.67 1.78 1hqiA4 ARG 59 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1hqiA4 ARG 59 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 1hqiA4 ALA 60 H 0.09 0.52 -0.24 -0.55 8.40 8.23 1hqiA4 ALA 60 HA 0.06 0.03 0.49 -0.75 4.34 4.17 1hqiA4 ALA 60 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 1hqiA4 TRP 61 H 0.25 0.18 -0.65 -0.55 7.97 7.20 1hqiA4 TRP 61 HA 0.00 0.11 0.67 -0.75 4.62 4.64 1hqiA4 TRP 61 HB2 -0.00 0.03 0.04 -0.04 3.23 3.26 1hqiA4 TRP 61 HB3 -0.00 0.06 0.04 -0.04 3.23 3.29 1hqiA4 TRP 61 HD1 -0.01 0.01 0.09 -0.04 7.22 7.28 1hqiA4 TRP 61 HE1 -0.01 -0.00 0.04 -0.04 10.20 10.20 1hqiA4 TRP 61 HE3 -0.00 0.02 -0.00 -0.04 7.59 7.57 1hqiA4 TRP 61 HZ2 -0.00 0.00 0.02 -0.04 7.44 7.42 1hqiA4 TRP 61 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1hqiA4 TRP 61 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 1hqiA4 ASP 62 H 0.03 0.34 -0.65 -0.55 8.40 7.58 1hqiA4 ASP 62 HA -0.03 0.17 0.84 -0.75 4.63 4.85 1hqiA4 ASP 62 HB2 0.06 0.01 -0.00 -0.04 2.71 2.73 1hqiA4 ASP 62 HB3 0.02 0.14 0.05 -0.04 2.70 2.87 1hqiA4 VAL 63 H -0.15 0.22 -0.13 -0.55 8.24 7.63 1hqiA4 VAL 63 HA -0.08 0.17 0.66 -0.75 4.13 4.13 1hqiA4 VAL 63 HB -0.13 0.03 0.02 -0.04 2.12 2.01 1hqiA4 VAL 63 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.88 1hqiA4 VAL 63 HG23 -0.04 0.08 0.02 -0.04 0.95 0.97 1hqiA4 GLN 64 H -0.36 0.12 -0.10 -0.55 8.47 7.59 1hqiA4 GLN 64 HA -0.22 0.10 0.35 -0.75 4.36 3.84 1hqiA4 GLN 64 HB2 -0.56 0.03 0.01 -0.04 2.15 1.59 1hqiA4 GLN 64 HB3 -0.35 0.04 0.03 -0.04 2.02 1.70 1hqiA4 GLN 64 HG2 -0.75 -0.05 0.07 -0.04 2.40 1.63 1hqiA4 GLN 64 HG3 -1.08 0.05 0.04 -0.04 2.39 1.35 1hqiA4 GLN 64 HE21 -0.24 -0.12 -0.10 -0.04 6.97 6.47 1hqiA4 GLN 64 HE22 -0.16 0.05 -0.05 -0.04 7.69 7.49 1hqiA4 GLU 65 H -0.20 0.10 -0.56 -0.55 8.60 7.39 1hqiA4 GLU 65 HA -0.09 0.06 0.46 -0.75 4.29 3.96 1hqiA4 GLU 65 HB2 -0.09 0.03 0.02 -0.04 2.09 2.00 1hqiA4 GLU 65 HB3 -0.09 0.04 -0.08 -0.04 1.99 1.82 1hqiA4 GLU 65 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.28 1hqiA4 GLU 65 HG3 -0.05 -0.01 0.00 -0.04 2.34 2.24 1hqiA4 MET 66 H -0.11 0.18 -0.39 -0.55 8.47 7.60 1hqiA4 MET 66 HA -0.10 -0.01 0.38 -0.75 4.52 4.03 1hqiA4 MET 66 HB2 -0.07 0.01 0.22 -0.04 2.15 2.26 1hqiA4 MET 66 HB3 -0.05 0.02 -0.02 -0.04 2.03 1.93 1hqiA4 MET 66 HG2 -0.04 0.02 0.02 -0.04 2.63 2.59 1hqiA4 MET 66 HG3 -0.10 -0.05 0.02 -0.04 2.56 2.39 1hqiA4 MET 66 HE3 -0.05 0.06 -0.00 -0.04 2.10 2.07 1hqiA4 LEU 67 H -0.09 0.20 -0.77 -0.55 8.37 7.16 1hqiA4 LEU 67 HA -0.04 0.04 0.42 -0.75 4.35 4.02 1hqiA4 LEU 67 HB2 -0.09 -0.02 0.14 -0.04 1.64 1.63 1hqiA4 LEU 67 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.62 1hqiA4 LEU 67 HG -0.04 0.00 0.04 -0.04 1.64 1.61 1hqiA4 LEU 67 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.81 1hqiA4 LEU 67 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1hqiA4 VAL 68 H -0.06 0.16 -0.04 -0.55 8.24 7.76 1hqiA4 VAL 68 HA -0.02 -0.01 0.40 -0.75 4.13 3.74 1hqiA4 VAL 68 HB -0.04 0.03 0.16 -0.04 2.12 2.22 1hqiA4 VAL 68 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.90 1hqiA4 VAL 68 HG23 -0.03 -0.01 0.11 -0.04 0.95 0.97 1hqiA4 ASP 69 H -0.05 0.11 -0.28 -0.55 8.40 7.64 1hqiA4 ASP 69 HA 0.02 0.27 0.92 -0.75 4.63 5.09 1hqiA4 ASP 69 HB2 0.01 -0.25 -0.26 -0.04 2.71 2.17 1hqiA4 ASP 69 HB3 -0.05 -0.24 0.07 -0.04 2.70 2.44 1hqiA4 VAL 70 H 0.08 0.05 0.36 -0.55 8.24 8.19 1hqiA4 VAL 70 HA 0.03 0.24 0.63 -0.75 4.13 4.29 1hqiA4 VAL 70 HB 0.06 0.04 0.15 -0.04 2.12 2.33 1hqiA4 VAL 70 HG13 0.09 -0.09 -0.25 -0.04 0.97 0.68 1hqiA4 VAL 70 HG23 0.04 0.03 0.10 -0.04 0.95 1.08 1hqiA4 ILE 71 H 0.04 0.20 0.23 -0.55 8.25 8.17 1hqiA4 ILE 71 HA 0.10 0.07 0.82 -0.75 4.18 4.42 1hqiA4 ILE 71 HB 0.01 -0.05 -0.06 -0.04 1.89 1.75 1hqiA4 ILE 71 HG12 0.01 0.25 -0.16 -0.04 1.49 1.55 1hqiA4 ILE 71 HG13 0.01 -0.08 0.15 -0.04 1.21 1.25 1hqiA4 ILE 71 HG23 0.04 0.04 -0.05 -0.04 0.93 0.92 1hqiA4 ILE 71 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.79 1hqiA4 THR 72 H -0.05 0.16 0.22 -0.55 8.28 8.06 1hqiA4 THR 72 HA -0.05 0.14 0.83 -0.75 4.39 4.55 1hqiA4 THR 72 HB -0.29 -0.24 0.09 -0.04 4.32 3.83 1hqiA4 THR 72 HG23 0.03 -0.01 0.10 -0.04 1.22 1.31 1hqiA4 ILE 73 H -0.10 0.25 0.26 -0.55 8.25 8.12 1hqiA4 ILE 73 HA -0.22 0.15 0.99 -0.75 4.18 4.35 1hqiA4 ILE 73 HB -0.06 -0.14 0.15 -0.04 1.89 1.81 1hqiA4 ILE 73 HG12 -0.04 0.05 -0.04 -0.04 1.49 1.41 1hqiA4 ILE 73 HG13 -0.05 -0.09 -0.01 -0.04 1.21 1.02 1hqiA4 ILE 73 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 1hqiA4 ILE 73 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 1hqiA4 GLY 74 H -0.06 -0.02 0.13 -0.55 8.43 7.93 1hqiA4 GLY 74 HA2 0.04 0.04 0.45 -0.51 4.01 4.03 1hqiA4 GLY 74 HA3 0.11 0.08 0.49 -0.51 4.01 4.19 1hqiA4 GLY 75 H -0.00 0.09 0.17 -0.55 8.43 8.14 1hqiA4 GLY 75 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1hqiA4 GLY 75 HA3 0.02 0.29 1.01 -0.51 4.01 4.82 1hqiA4 ASN 76 H -0.02 0.21 0.14 -0.55 8.53 8.32 1hqiA4 ASN 76 HA -0.01 -0.05 0.37 -0.75 4.76 4.31 1hqiA4 ASN 76 HB2 -0.01 -0.13 0.08 -0.04 2.88 2.79 1hqiA4 ASN 76 HB3 -0.01 0.20 -0.41 -0.04 2.79 2.53 1hqiA4 ASN 76 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.81 1hqiA4 ASN 76 HD22 -0.03 0.06 -0.11 -0.04 7.74 7.62 1hqiA4 VAL 77 H -0.06 -0.03 0.10 -0.55 8.24 7.70 1hqiA4 VAL 77 HA -0.09 0.04 0.41 -0.75 4.13 3.73 1hqiA4 VAL 77 HB -0.05 0.23 0.16 -0.04 2.12 2.42 1hqiA4 VAL 77 HG13 -0.06 -0.03 -0.14 -0.04 0.97 0.70 1hqiA4 VAL 77 HG23 -0.09 -0.01 0.02 -0.04 0.95 0.83 1hqiA4 ASP 78 H -0.19 0.11 0.04 -0.55 8.40 7.81 1hqiA4 ASP 78 HA -0.38 -0.06 -0.28 -0.75 4.63 3.16 1hqiA4 ASP 78 HB2 -0.26 -0.01 0.00 -0.04 2.71 2.40 1hqiA4 ASP 78 HB3 -1.38 0.06 -0.17 -0.04 2.70 1.18 1hqiA4 GLU 79 H -0.34 -0.05 -0.99 -0.55 8.60 6.68 1hqiA4 GLU 79 HA -0.30 0.19 0.93 -0.75 4.29 4.35 1hqiA4 GLU 79 HB2 -0.14 -0.11 -0.02 -0.04 2.09 1.78 1hqiA4 GLU 79 HB3 -0.05 0.06 0.06 -0.04 1.99 2.02 1hqiA4 GLU 79 HG2 0.19 0.10 -0.03 -0.04 2.34 2.55 1hqiA4 GLU 79 HG3 0.34 -0.07 -0.11 -0.04 2.34 2.46 1hqiA4 ASP 80 H -0.08 0.13 -0.06 -0.55 8.40 7.85 1hqiA4 ASP 80 HA -0.04 0.23 0.92 -0.75 4.63 4.98 1hqiA4 ASP 80 HB2 -0.05 -0.02 0.04 -0.04 2.71 2.63 1hqiA4 ASP 80 HB3 -0.02 -0.08 0.06 -0.04 2.70 2.62 1hqiA4 ASP 81 H 0.00 -0.00 0.04 -0.55 8.40 7.89 1hqiA4 ASP 81 HA 0.01 0.27 0.85 -0.75 4.63 5.00 1hqiA4 ASP 81 HB2 0.01 -0.06 0.19 -0.04 2.71 2.80 1hqiA4 ASP 81 HB3 0.02 -0.02 0.16 -0.04 2.70 2.82 1hqiA4 ASP 82 H 0.03 -0.06 0.20 -0.55 8.40 8.02 1hqiA4 ASP 82 HA 0.05 0.29 0.95 -0.75 4.63 5.16 1hqiA4 ASP 82 HB2 0.02 0.03 -0.02 -0.04 2.71 2.70 1hqiA4 ASP 82 HB3 0.03 -0.06 0.07 -0.04 2.70 2.70 1hqiA4 ARG 83 H 0.05 -0.16 0.14 -0.55 8.46 7.94 1hqiA4 ARG 83 HA 0.09 0.11 0.59 -0.75 4.34 4.38 1hqiA4 ARG 83 HB2 0.05 -0.05 0.15 -0.04 1.90 2.00 1hqiA4 ARG 83 HB3 0.07 0.12 0.15 -0.04 1.80 2.10 1hqiA4 ARG 83 HG2 0.06 -0.13 0.10 -0.04 1.67 1.66 1hqiA4 ARG 83 HG3 0.04 -0.00 0.05 -0.04 1.67 1.72 1hqiA4 ARG 83 HD2 0.03 0.03 0.05 -0.04 3.22 3.29 1hqiA4 ARG 83 HD3 0.04 0.12 0.06 -0.04 3.22 3.40 1hqiA4 PHE 84 H 0.18 0.35 0.15 -0.55 8.34 8.46 1hqiA4 PHE 84 HA 0.01 0.48 1.10 -0.75 4.62 5.46 1hqiA4 PHE 84 HB2 0.01 0.11 -0.01 -0.04 3.15 3.21 1hqiA4 PHE 84 HB3 0.01 -0.14 -0.02 -0.04 3.06 2.86 1hqiA4 PHE 84 HD2 0.01 0.06 -0.14 -0.04 7.28 7.17 1hqiA4 PHE 84 HE2 0.01 0.00 -0.15 -0.04 7.38 7.20 1hqiA4 PHE 84 HZ 0.01 0.01 -0.17 -0.04 7.32 7.13 1hqiA4 VAL 85 H -0.23 0.48 0.11 -0.55 8.24 8.05 1hqiA4 VAL 85 HA -0.01 0.05 0.72 -0.75 4.13 4.13 1hqiA4 VAL 85 HB -0.01 -0.09 -0.17 -0.04 2.12 1.80 1hqiA4 VAL 85 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1hqiA4 VAL 85 HG23 -0.02 -0.01 0.20 -0.04 0.95 1.08 1hqiA4 LEU 86 H -0.02 0.32 -0.07 -0.55 8.37 8.05 1hqiA4 LEU 86 HA -0.06 0.04 0.45 -0.75 4.35 4.02 1hqiA4 LEU 86 HB2 -0.05 -0.18 0.14 -0.04 1.64 1.51 1hqiA4 LEU 86 HB3 -0.13 0.03 -0.40 -0.04 1.64 1.10 1hqiA4 LEU 86 HG 0.03 0.15 -0.32 -0.04 1.64 1.46 1hqiA4 LEU 86 HD13 0.03 0.04 -0.07 -0.04 0.93 0.90 1hqiA4 LEU 86 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 1hqiA4 GLU 87 H 0.01 -0.01 0.11 -0.55 8.60 8.16 1hqiA4 GLU 87 HA 0.06 0.08 0.65 -0.75 4.29 4.33 1hqiA4 GLU 87 HB2 0.07 0.18 0.19 -0.04 2.09 2.48 1hqiA4 GLU 87 HB3 0.03 -0.08 0.35 -0.04 1.99 2.24 1hqiA4 GLU 87 HG2 0.08 -0.16 -0.70 -0.04 2.34 1.52 1hqiA4 GLU 87 HG3 0.12 0.10 -0.28 -0.04 2.34 2.24 1hqiA4 TRP 88 H 0.24 0.13 -0.19 -0.55 7.97 7.61 1hqiA4 TRP 88 HA 0.00 0.02 0.56 -0.75 4.62 4.45 1hqiA4 TRP 88 HB2 0.01 -0.07 0.23 -0.04 3.23 3.36 1hqiA4 TRP 88 HB3 0.01 -0.10 0.10 -0.04 3.23 3.20 1hqiA4 TRP 88 HD1 0.01 -0.21 0.23 -0.04 7.22 7.20 1hqiA4 TRP 88 HE1 0.00 -0.05 0.05 -0.04 10.20 10.16 1hqiA4 TRP 88 HE3 0.02 -0.02 -0.02 -0.04 7.59 7.52 1hqiA4 TRP 88 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.38 1hqiA4 TRP 88 HZ3 0.01 0.06 0.00 -0.04 7.13 7.16 1hqiA4 TRP 88 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 1hqiA4 LYS 89 H 0.37 0.03 0.18 -0.55 8.42 8.45 1hqiA4 LYS 89 HA -0.10 0.17 0.49 -0.75 4.32 4.12 1hqiA4 LYS 89 HB2 0.05 0.00 -0.49 -0.04 1.87 1.39 1hqiA4 LYS 89 HB3 0.05 -0.05 -0.10 -0.04 1.79 1.66 1hqiA4 LYS 89 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1hqiA4 LYS 89 HG3 -0.03 0.04 0.12 -0.04 1.46 1.55 1hqiA4 LYS 89 HD2 -0.00 0.06 -0.11 -0.04 1.69 1.60 1hqiA4 LYS 89 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.48 1hqiA4 LYS 89 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1hqiA4 LYS 89 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1hqiA4 ASN 90 H 0.13 -0.06 0.07 -0.55 8.53 8.12 1hqiA4 ASN 90 HA 0.04 0.24 0.60 -0.75 4.76 4.89 1hqiA4 ASN 90 HB2 0.21 -0.05 0.05 -0.04 2.88 3.05 1hqiA4 ASN 90 HB3 0.27 0.03 0.10 -0.04 2.79 3.15 1hqiA4 ASN 90 HD21 0.06 0.01 0.02 -0.04 7.03 7.07 1hqiA4 ASN 90 HD22 0.06 0.02 0.05 -0.04 7.74 7.83