============================================================================= 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 2.610 3.377 5.318 -99.200 -91.000 PHE 9 1.000 1.750 -5.343 -0.607 -99.200 -91.000 TYR 17 0.840 17.545 -4.549 -1.445 -99.200 -91.000 HIS 28 0.900 7.180 13.335 -6.105 -99.200 -91.000 HIS 33 0.900 11.712 -0.934 8.740 -99.200 -91.000 HIS 34 0.900 16.243 0.628 2.064 -99.200 -91.000 TRP 61 1.040 -10.266 -19.610 0.756 -99.200 -91.000 TRP6 61 1.020 -10.073 -21.499 -0.705 -99.200 -91.000 PHE 84 1.000 -10.443 1.898 0.790 -99.200 -91.000 TRP 88 1.040 -1.095 12.520 6.183 -99.200 -91.000 TRP6 88 1.020 -1.080 14.749 7.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqiA1 MET 1 HA -0.01 0.02 0.13 -0.75 4.52 3.90 1hqiA1 MET 1 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 1hqiA1 MET 1 HB3 -0.01 -0.01 0.14 -0.04 2.03 2.11 1hqiA1 MET 1 HG2 -0.01 -0.01 0.05 -0.04 2.63 2.63 1hqiA1 MET 1 HG3 -0.01 0.04 0.03 -0.04 2.56 2.57 1hqiA1 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1hqiA1 SER 2 H -0.04 0.11 0.01 -0.55 8.46 8.00 1hqiA1 SER 2 HA -0.18 0.12 0.52 -0.75 4.49 4.20 1hqiA1 SER 2 HB2 -0.09 -0.08 -0.04 -0.04 3.95 3.70 1hqiA1 SER 2 HB3 -0.11 0.03 0.07 -0.04 3.93 3.89 1hqiA1 SER 3 H 0.00 0.10 0.10 -0.55 8.46 8.12 1hqiA1 SER 3 HA 0.16 -0.03 0.40 -0.75 4.49 4.27 1hqiA1 SER 3 HB2 0.10 0.01 0.10 -0.04 3.95 4.12 1hqiA1 SER 3 HB3 0.30 -0.04 0.04 -0.04 3.93 4.19 1hqiA1 LEU 4 H -1.00 0.11 0.33 -0.55 8.37 7.26 1hqiA1 LEU 4 HA -0.10 -0.23 0.87 -0.75 4.35 4.13 1hqiA1 LEU 4 HB2 -0.20 0.11 0.22 -0.04 1.64 1.74 1hqiA1 LEU 4 HB3 -0.24 -0.01 0.20 -0.04 1.64 1.55 1hqiA1 LEU 4 HG -0.98 0.13 0.23 -0.04 1.64 0.99 1hqiA1 LEU 4 HD13 -0.86 -0.01 -0.06 -0.04 0.93 -0.04 1hqiA1 LEU 4 HD23 -0.33 -0.03 0.03 -0.04 0.89 0.52 1hqiA1 VAL 5 H 0.00 -0.04 -0.17 -0.55 8.24 7.47 1hqiA1 VAL 5 HA 0.26 0.39 0.85 -0.75 4.13 4.87 1hqiA1 VAL 5 HB 0.13 -0.00 0.04 -0.04 2.12 2.24 1hqiA1 VAL 5 HG13 0.10 -0.05 -0.48 -0.04 0.97 0.50 1hqiA1 VAL 5 HG23 0.04 -0.06 -0.13 -0.04 0.95 0.75 1hqiA1 TYR 6 H 0.14 -0.06 0.26 -0.55 8.29 8.08 1hqiA1 TYR 6 HA 0.00 -0.14 0.23 -0.75 4.56 3.90 1hqiA1 TYR 6 HB2 0.01 0.10 0.45 -0.04 3.06 3.57 1hqiA1 TYR 6 HB3 0.04 0.07 -0.49 -0.04 2.98 2.56 1hqiA1 TYR 6 HD2 0.03 0.22 -0.19 -0.04 7.15 7.16 1hqiA1 TYR 6 HE2 -0.00 -0.04 -0.16 -0.04 6.85 6.61 1hqiA1 ILE 7 H -0.22 0.23 -0.05 -0.55 8.25 7.67 1hqiA1 ILE 7 HA -0.57 0.09 0.38 -0.75 4.18 3.33 1hqiA1 ILE 7 HB -0.10 0.22 0.15 -0.04 1.89 2.12 1hqiA1 ILE 7 HG12 -0.07 -0.10 -0.05 -0.04 1.49 1.22 1hqiA1 ILE 7 HG13 -0.06 0.06 -0.07 -0.04 1.21 1.10 1hqiA1 ILE 7 HG23 -0.08 -0.03 -0.27 -0.04 0.93 0.51 1hqiA1 ILE 7 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1hqiA1 ALA 8 H -0.43 0.24 0.06 -0.55 8.40 7.72 1hqiA1 ALA 8 HA -0.07 0.35 1.02 -0.75 4.34 4.89 1hqiA1 ALA 8 HB3 -0.07 -0.02 -0.21 -0.04 1.41 1.07 1hqiA1 PHE 9 H 0.07 0.47 0.17 -0.55 8.34 8.49 1hqiA1 PHE 9 HA -0.02 0.29 0.44 -0.75 4.62 4.57 1hqiA1 PHE 9 HB2 -0.03 -0.02 -0.20 -0.04 3.15 2.85 1hqiA1 PHE 9 HB3 -0.01 -0.09 -0.10 -0.04 3.06 2.82 1hqiA1 PHE 9 HD2 -0.03 -0.01 -0.01 -0.04 7.28 7.20 1hqiA1 PHE 9 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1hqiA1 PHE 9 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1hqiA1 GLN 10 H 0.26 0.54 0.16 -0.55 8.47 8.89 1hqiA1 GLN 10 HA 0.09 0.14 0.99 -0.75 4.36 4.83 1hqiA1 GLN 10 HB2 0.03 -0.07 -0.03 -0.04 2.15 2.04 1hqiA1 GLN 10 HB3 0.05 0.04 0.37 -0.04 2.02 2.43 1hqiA1 GLN 10 HG2 0.04 -0.09 0.09 -0.04 2.40 2.40 1hqiA1 GLN 10 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.29 1hqiA1 GLN 10 HE21 0.03 0.06 0.04 -0.04 6.97 7.06 1hqiA1 GLN 10 HE22 0.02 -0.10 0.02 -0.04 7.69 7.59 1hqiA1 ASP 11 H 0.08 0.09 -0.06 -0.55 8.40 7.96 1hqiA1 ASP 11 HA 0.04 0.18 0.63 -0.75 4.63 4.72 1hqiA1 ASP 11 HB2 0.00 0.07 -0.00 -0.04 2.71 2.74 1hqiA1 ASP 11 HB3 0.02 -0.17 0.05 -0.04 2.70 2.56 1hqiA1 ASN 12 H 0.01 -0.06 0.06 -0.55 8.53 7.99 1hqiA1 ASN 12 HA 0.01 0.29 0.64 -0.75 4.76 4.95 1hqiA1 ASN 12 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 1hqiA1 ASN 12 HB3 -0.00 -0.30 0.31 -0.04 2.79 2.76 1hqiA1 ASN 12 HD21 -0.00 0.13 0.05 -0.04 7.03 7.17 1hqiA1 ASN 12 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 1hqiA1 ASP 13 H -0.01 -0.15 0.23 -0.55 8.40 7.93 1hqiA1 ASP 13 HA -0.02 0.38 0.89 -0.75 4.63 5.13 1hqiA1 ASP 13 HB2 -0.07 0.03 0.03 -0.04 2.71 2.66 1hqiA1 ASP 13 HB3 -0.03 0.15 0.01 -0.04 2.70 2.79 1hqiA1 ASN 14 H -0.01 -0.16 0.24 -0.55 8.53 8.05 1hqiA1 ASN 14 HA -0.03 0.30 0.91 -0.75 4.76 5.19 1hqiA1 ASN 14 HB2 -0.02 0.00 0.14 -0.04 2.88 2.96 1hqiA1 ASN 14 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 1hqiA1 ASN 14 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1hqiA1 ASN 14 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 1hqiA1 ALA 15 H 0.01 0.05 0.17 -0.55 8.40 8.08 1hqiA1 ALA 15 HA 0.02 0.10 0.35 -0.75 4.34 4.06 1hqiA1 ALA 15 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1hqiA1 ARG 16 H 0.05 -0.08 -0.88 -0.55 8.46 7.00 1hqiA1 ARG 16 HA 0.07 0.06 0.34 -0.75 4.34 4.06 1hqiA1 ARG 16 HB2 0.14 0.05 -0.10 -0.04 1.90 1.95 1hqiA1 ARG 16 HB3 0.14 0.13 -0.10 -0.04 1.80 1.93 1hqiA1 ARG 16 HG2 0.07 -0.15 -0.10 -0.04 1.67 1.44 1hqiA1 ARG 16 HG3 0.05 -0.32 -0.34 -0.04 1.67 1.02 1hqiA1 ARG 16 HD2 0.08 0.08 -0.05 -0.04 3.22 3.29 1hqiA1 ARG 16 HD3 0.05 0.32 -0.40 -0.04 3.22 3.14 1hqiA1 TYR 17 H 0.26 0.20 -0.09 -0.55 8.29 8.11 1hqiA1 TYR 17 HA 0.06 0.06 0.33 -0.75 4.56 4.26 1hqiA1 TYR 17 HB2 0.03 0.05 0.21 -0.04 3.06 3.31 1hqiA1 TYR 17 HB3 0.03 -0.02 -0.03 -0.04 2.98 2.92 1hqiA1 TYR 17 HD2 0.05 -0.05 -0.00 -0.04 7.15 7.11 1hqiA1 TYR 17 HE2 0.09 0.05 -0.02 -0.04 6.85 6.92 1hqiA1 VAL 18 H 0.13 0.39 -0.58 -0.55 8.24 7.63 1hqiA1 VAL 18 HA 0.05 0.01 0.37 -0.75 4.13 3.81 1hqiA1 VAL 18 HB 0.03 0.19 0.18 -0.04 2.12 2.48 1hqiA1 VAL 18 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1hqiA1 VAL 18 HG23 0.05 -0.05 -0.09 -0.04 0.95 0.81 1hqiA1 VAL 19 H 0.03 0.49 0.04 -0.55 8.24 8.25 1hqiA1 VAL 19 HA -0.00 -0.04 0.41 -0.75 4.13 3.74 1hqiA1 VAL 19 HB 0.02 0.15 0.12 -0.04 2.12 2.37 1hqiA1 VAL 19 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 1hqiA1 VAL 19 HG23 -0.02 -0.03 0.08 -0.04 0.95 0.93 1hqiA1 GLU 20 H 0.02 0.34 -0.79 -0.55 8.60 7.63 1hqiA1 GLU 20 HA -0.03 0.03 0.45 -0.75 4.29 3.98 1hqiA1 GLU 20 HB2 -0.05 -0.04 0.05 -0.04 2.09 2.01 1hqiA1 GLU 20 HB3 -0.15 0.19 0.18 -0.04 1.99 2.17 1hqiA1 GLU 20 HG2 -0.10 -0.02 -0.09 -0.04 2.34 2.09 1hqiA1 GLU 20 HG3 -0.05 -0.01 0.07 -0.04 2.34 2.31 1hqiA1 ALA 21 H -0.01 0.56 0.03 -0.55 8.40 8.43 1hqiA1 ALA 21 HA -0.02 0.04 0.46 -0.75 4.34 4.06 1hqiA1 ALA 21 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1hqiA1 ILE 22 H -0.00 0.33 -0.32 -0.55 8.25 7.70 1hqiA1 ILE 22 HA -0.00 0.04 0.48 -0.75 4.18 3.94 1hqiA1 ILE 22 HB -0.00 0.12 0.21 -0.04 1.89 2.18 1hqiA1 ILE 22 HG12 0.00 0.08 -0.00 -0.04 1.49 1.53 1hqiA1 ILE 22 HG13 -0.00 -0.05 -0.00 -0.04 1.21 1.11 1hqiA1 ILE 22 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1hqiA1 ILE 22 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.82 1hqiA1 ILE 23 H -0.01 0.56 0.05 -0.55 8.25 8.30 1hqiA1 ILE 23 HA 0.00 -0.05 0.43 -0.75 4.18 3.81 1hqiA1 ILE 23 HB -0.01 0.00 0.05 -0.04 1.89 1.89 1hqiA1 ILE 23 HG12 -0.01 0.11 0.16 -0.04 1.49 1.71 1hqiA1 ILE 23 HG13 -0.01 0.08 0.20 -0.04 1.21 1.43 1hqiA1 ILE 23 HG23 -0.01 -0.02 0.07 -0.04 0.93 0.94 1hqiA1 ILE 23 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1hqiA1 GLN 24 H -0.01 0.37 -0.41 -0.55 8.47 7.87 1hqiA1 GLN 24 HA 0.00 0.10 0.43 -0.75 4.36 4.13 1hqiA1 GLN 24 HB2 -0.02 0.26 0.17 -0.04 2.15 2.52 1hqiA1 GLN 24 HB3 -0.01 -0.04 -0.06 -0.04 2.02 1.87 1hqiA1 GLN 24 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.29 1hqiA1 GLN 24 HG3 0.00 0.03 -0.01 -0.04 2.39 2.38 1hqiA1 GLN 24 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 1hqiA1 GLN 24 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.56 1hqiA1 ASP 25 H -0.00 0.34 -0.31 -0.55 8.40 7.88 1hqiA1 ASP 25 HA 0.00 -0.08 0.34 -0.75 4.63 4.14 1hqiA1 ASP 25 HB2 0.00 0.14 0.32 -0.04 2.71 3.14 1hqiA1 ASP 25 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 1hqiA1 ASN 26 H 0.01 0.25 -0.44 -0.55 8.53 7.80 1hqiA1 ASN 26 HA 0.02 0.06 0.59 -0.75 4.76 4.67 1hqiA1 ASN 26 HB2 0.04 -0.06 0.18 -0.04 2.88 3.00 1hqiA1 ASN 26 HB3 0.04 -0.05 0.08 -0.04 2.79 2.82 1hqiA1 ASN 26 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1hqiA1 ASN 26 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1hqiA1 PRO 27 HA 0.02 0.23 0.55 -0.51 4.44 4.73 1hqiA1 PRO 27 HB2 -0.02 -0.03 0.26 -0.04 2.28 2.44 1hqiA1 PRO 27 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 1hqiA1 PRO 27 HG2 -0.02 -0.05 0.11 -0.04 2.03 2.04 1hqiA1 PRO 27 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1hqiA1 PRO 27 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 1hqiA1 PRO 27 HD3 0.01 0.43 0.34 -0.04 3.65 4.38 1hqiA1 HIS 28 H 0.09 0.30 -0.63 -0.55 8.41 7.63 1hqiA1 HIS 28 HA -0.01 0.13 0.67 -0.75 4.63 4.67 1hqiA1 HIS 28 HB2 -0.01 -0.02 -0.32 -0.04 3.26 2.87 1hqiA1 HIS 28 HB3 -0.01 -0.05 -0.07 -0.04 3.20 3.03 1hqiA1 HIS 28 HD2 -0.01 0.06 0.10 -0.04 6.97 7.07 1hqiA1 HIS 28 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1hqiA1 ALA 29 H 0.07 0.01 0.09 -0.55 8.40 8.03 1hqiA1 ALA 29 HA -0.04 -0.08 0.44 -0.75 4.34 3.90 1hqiA1 ALA 29 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1hqiA1 VAL 30 H -0.03 0.02 0.29 -0.55 8.24 7.97 1hqiA1 VAL 30 HA 0.00 0.22 0.79 -0.75 4.13 4.39 1hqiA1 VAL 30 HB -0.01 -0.15 0.04 -0.04 2.12 1.97 1hqiA1 VAL 30 HG13 -0.01 0.04 0.09 -0.04 0.97 1.05 1hqiA1 VAL 30 HG23 -0.05 0.12 -0.06 -0.04 0.95 0.91 1hqiA1 VAL 31 H -0.00 0.22 0.17 -0.55 8.24 8.09 1hqiA1 VAL 31 HA -0.04 0.21 0.78 -0.75 4.13 4.33 1hqiA1 VAL 31 HB 0.00 -0.01 -0.07 -0.04 2.12 2.00 1hqiA1 VAL 31 HG13 -0.19 -0.01 0.02 -0.04 0.97 0.75 1hqiA1 VAL 31 HG23 0.00 0.06 -0.37 -0.04 0.95 0.61 1hqiA1 GLN 32 H -0.06 0.21 0.07 -0.55 8.47 8.14 1hqiA1 GLN 32 HA 0.02 0.19 0.80 -0.75 4.36 4.61 1hqiA1 GLN 32 HB2 0.08 -0.00 -0.30 -0.04 2.15 1.88 1hqiA1 GLN 32 HB3 0.12 -0.13 0.04 -0.04 2.02 2.01 1hqiA1 GLN 32 HG2 0.03 0.11 0.05 -0.04 2.40 2.55 1hqiA1 GLN 32 HG3 0.04 0.01 -0.11 -0.04 2.39 2.30 1hqiA1 GLN 32 HE21 0.01 0.03 -0.02 -0.04 6.97 6.96 1hqiA1 GLN 32 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.61 1hqiA1 HIS 33 H 0.10 -0.07 0.17 -0.55 8.41 8.07 1hqiA1 HIS 33 HA 0.03 0.18 0.73 -0.75 4.63 4.82 1hqiA1 HIS 33 HB2 0.03 -0.12 0.02 -0.04 3.26 3.14 1hqiA1 HIS 33 HB3 0.03 0.44 -0.11 -0.04 3.20 3.52 1hqiA1 HIS 33 HD2 0.06 -0.04 0.01 -0.04 6.97 6.94 1hqiA1 HIS 33 HE1 0.03 0.04 -0.00 -0.04 7.75 7.76 1hqiA1 HIS 34 H 0.12 -0.03 0.06 -0.55 8.41 8.02 1hqiA1 HIS 34 HA 0.13 0.13 0.65 -0.75 4.63 4.78 1hqiA1 HIS 34 HB2 0.01 -0.06 -0.10 -0.04 3.26 3.06 1hqiA1 HIS 34 HB3 0.10 -0.02 -0.02 -0.04 3.20 3.22 1hqiA1 HIS 34 HD2 0.02 -0.05 0.02 -0.04 6.97 6.91 1hqiA1 HIS 34 HE1 -0.03 -0.01 -0.08 -0.04 7.75 7.59 1hqiA1 PRO 35 HA 0.13 0.10 0.41 -0.51 4.44 4.58 1hqiA1 PRO 35 HB2 0.11 -0.02 0.16 -0.04 2.28 2.48 1hqiA1 PRO 35 HB3 0.07 0.05 0.12 -0.04 2.02 2.22 1hqiA1 PRO 35 HG2 0.04 0.00 0.15 -0.04 2.03 2.18 1hqiA1 PRO 35 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 1hqiA1 PRO 35 HD2 0.03 -0.09 0.24 -0.04 3.68 3.82 1hqiA1 PRO 35 HD3 0.16 0.17 0.15 -0.04 3.65 4.09 1hqiA1 ALA 36 H 0.25 0.01 0.05 -0.55 8.40 8.17 1hqiA1 ALA 36 HA 0.08 0.05 0.35 -0.75 4.34 4.07 1hqiA1 ALA 36 HB3 0.09 -0.01 0.13 -0.04 1.41 1.58 1hqiA1 MET 37 H 0.00 -0.05 -0.04 -0.55 8.47 7.82 1hqiA1 MET 37 HA 0.07 0.29 0.86 -0.75 4.52 4.99 1hqiA1 MET 37 HB2 0.03 0.08 -0.04 -0.04 2.15 2.18 1hqiA1 MET 37 HB3 -0.02 0.02 -0.10 -0.04 2.03 1.89 1hqiA1 MET 37 HG2 -0.12 -0.11 -0.22 -0.04 2.63 2.14 1hqiA1 MET 37 HG3 -0.02 -0.04 -0.31 -0.04 2.56 2.15 1hqiA1 MET 37 HE3 -0.04 0.02 -0.19 -0.04 2.10 1.85 1hqiA1 ILE 38 H 0.07 0.46 0.14 -0.55 8.25 8.37 1hqiA1 ILE 38 HA 0.04 0.18 0.79 -0.75 4.18 4.44 1hqiA1 ILE 38 HB 0.02 0.07 0.02 -0.04 1.89 1.96 1hqiA1 ILE 38 HG12 0.10 0.29 0.35 -0.04 1.49 2.19 1hqiA1 ILE 38 HG13 0.07 -0.01 0.12 -0.04 1.21 1.35 1hqiA1 ILE 38 HG23 0.12 -0.00 -0.28 -0.04 0.93 0.72 1hqiA1 ILE 38 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.85 1hqiA1 ARG 39 H 0.07 -0.02 0.08 -0.55 8.46 8.04 1hqiA1 ARG 39 HA 0.03 0.06 0.69 -0.75 4.34 4.38 1hqiA1 ARG 39 HB2 0.16 -0.07 -0.03 -0.04 1.90 1.93 1hqiA1 ARG 39 HB3 0.38 0.08 -0.01 -0.04 1.80 2.21 1hqiA1 ARG 39 HG2 0.09 -0.13 -0.15 -0.04 1.67 1.45 1hqiA1 ARG 39 HG3 0.15 0.02 -0.05 -0.04 1.67 1.74 1hqiA1 ARG 39 HD2 0.28 0.03 -0.14 -0.04 3.22 3.35 1hqiA1 ARG 39 HD3 0.04 -0.02 -0.18 -0.04 3.22 3.01 1hqiA1 ILE 40 H 0.02 0.15 0.10 -0.55 8.25 7.97 1hqiA1 ILE 40 HA 0.03 0.23 0.71 -0.75 4.18 4.39 1hqiA1 ILE 40 HB -0.06 -0.09 0.16 -0.04 1.89 1.86 1hqiA1 ILE 40 HG12 -0.00 0.14 -0.10 -0.04 1.49 1.48 1hqiA1 ILE 40 HG13 -0.00 0.02 -0.51 -0.04 1.21 0.68 1hqiA1 ILE 40 HG23 -0.01 0.00 0.06 -0.04 0.93 0.94 1hqiA1 ILE 40 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.73 1hqiA1 GLU 41 H 0.01 0.24 0.16 -0.55 8.60 8.47 1hqiA1 GLU 41 HA 0.12 0.23 0.84 -0.75 4.29 4.72 1hqiA1 GLU 41 HB2 0.03 -0.10 -0.18 -0.04 2.09 1.80 1hqiA1 GLU 41 HB3 -0.02 0.05 -0.06 -0.04 1.99 1.93 1hqiA1 GLU 41 HG2 0.13 0.34 0.37 -0.04 2.34 3.14 1hqiA1 GLU 41 HG3 0.05 -0.09 -0.06 -0.04 2.34 2.20 1hqiA1 ALA 42 H 0.01 0.38 -0.14 -0.55 8.40 8.11 1hqiA1 ALA 42 HA -0.11 0.28 0.82 -0.75 4.34 4.57 1hqiA1 ALA 42 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.25 1hqiA1 GLU 43 H -0.09 0.14 0.02 -0.55 8.60 8.13 1hqiA1 GLU 43 HA -0.11 0.21 0.96 -0.75 4.29 4.59 1hqiA1 GLU 43 HB2 -0.08 -0.06 0.10 -0.04 2.09 2.01 1hqiA1 GLU 43 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1hqiA1 GLU 43 HG2 -0.12 0.23 -0.19 -0.04 2.34 2.22 1hqiA1 GLU 43 HG3 -0.14 -0.02 -0.28 -0.04 2.34 1.85 1hqiA1 LYS 44 H 0.01 -0.04 -0.06 -0.55 8.42 7.78 1hqiA1 LYS 44 HA 0.05 0.07 0.36 -0.75 4.32 4.04 1hqiA1 LYS 44 HB2 0.01 0.24 -0.31 -0.04 1.87 1.77 1hqiA1 LYS 44 HB3 0.02 0.00 0.10 -0.04 1.79 1.86 1hqiA1 LYS 44 HG2 0.04 -0.06 0.16 -0.04 1.46 1.56 1hqiA1 LYS 44 HG3 0.02 0.11 0.18 -0.04 1.46 1.74 1hqiA1 LYS 44 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 1hqiA1 LYS 44 HD3 0.02 -0.05 0.11 -0.04 1.68 1.72 1hqiA1 LYS 44 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 1hqiA1 LYS 44 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1hqiA1 ARG 45 H 0.03 0.22 0.16 -0.55 8.46 8.33 1hqiA1 ARG 45 HA 0.07 0.00 0.99 -0.75 4.34 4.65 1hqiA1 ARG 45 HB2 0.02 0.04 -0.01 -0.04 1.90 1.92 1hqiA1 ARG 45 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 1hqiA1 ARG 45 HG2 0.07 -0.01 -0.06 -0.04 1.67 1.63 1hqiA1 ARG 45 HG3 0.09 -0.04 -0.72 -0.04 1.67 0.96 1hqiA1 ARG 45 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 1hqiA1 ARG 45 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 1hqiA1 LEU 46 H 0.00 0.27 0.32 -0.55 8.37 8.41 1hqiA1 LEU 46 HA -0.03 0.15 0.93 -0.75 4.35 4.65 1hqiA1 LEU 46 HB2 -0.09 0.00 0.06 -0.04 1.64 1.57 1hqiA1 LEU 46 HB3 -0.05 -0.04 0.09 -0.04 1.64 1.60 1hqiA1 LEU 46 HG 0.02 0.09 0.05 -0.04 1.64 1.76 1hqiA1 LEU 46 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 1hqiA1 LEU 46 HD23 0.02 0.01 -0.49 -0.04 0.89 0.39 1hqiA1 GLU 47 H -0.09 0.26 0.20 -0.55 8.60 8.43 1hqiA1 GLU 47 HA -0.18 0.01 0.87 -0.75 4.29 4.24 1hqiA1 GLU 47 HB2 -0.05 -0.02 -0.09 -0.04 2.09 1.89 1hqiA1 GLU 47 HB3 -0.06 0.00 -0.06 -0.04 1.99 1.83 1hqiA1 GLU 47 HG2 -0.07 -0.03 0.15 -0.04 2.34 2.34 1hqiA1 GLU 47 HG3 -0.05 0.08 -0.19 -0.04 2.34 2.14 1hqiA1 ILE 48 H -0.23 0.51 0.44 -0.55 8.25 8.42 1hqiA1 ILE 48 HA -0.08 0.10 0.91 -0.75 4.18 4.36 1hqiA1 ILE 48 HB -0.20 0.07 0.05 -0.04 1.89 1.77 1hqiA1 ILE 48 HG12 -0.16 0.02 -0.12 -0.04 1.49 1.18 1hqiA1 ILE 48 HG13 -0.22 0.07 -0.86 -0.04 1.21 0.17 1hqiA1 ILE 48 HG23 0.02 -0.06 0.11 -0.04 0.93 0.95 1hqiA1 ILE 48 HD13 -1.08 0.09 -0.22 -0.04 0.88 -0.37 1hqiA1 ARG 49 H -0.00 0.12 0.20 -0.55 8.46 8.23 1hqiA1 ARG 49 HA 0.02 0.18 0.85 -0.75 4.34 4.64 1hqiA1 ARG 49 HB2 0.01 -0.02 0.14 -0.04 1.90 2.00 1hqiA1 ARG 49 HB3 0.02 -0.07 0.21 -0.04 1.80 1.92 1hqiA1 ARG 49 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.45 1hqiA1 ARG 49 HG3 0.00 0.08 0.03 -0.04 1.67 1.74 1hqiA1 ARG 49 HD2 0.01 -0.04 0.07 -0.04 3.22 3.21 1hqiA1 ARG 49 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1hqiA1 ARG 50 H 0.03 0.19 0.17 -0.55 8.46 8.30 1hqiA1 ARG 50 HA 0.07 0.23 0.43 -0.75 4.34 4.31 1hqiA1 ARG 50 HB2 0.03 0.10 0.01 -0.04 1.90 2.01 1hqiA1 ARG 50 HB3 0.04 -0.04 -0.08 -0.04 1.80 1.68 1hqiA1 ARG 50 HG2 0.02 -0.21 0.08 -0.04 1.67 1.53 1hqiA1 ARG 50 HG3 0.02 0.07 -0.24 -0.04 1.67 1.48 1hqiA1 ARG 50 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1hqiA1 ARG 50 HD3 0.02 0.05 -0.03 -0.04 3.22 3.22 1hqiA1 GLU 51 H 0.03 0.03 -0.26 -0.55 8.60 7.85 1hqiA1 GLU 51 HA 0.02 0.11 0.33 -0.75 4.29 3.99 1hqiA1 GLU 51 HB2 0.02 -0.07 0.05 -0.04 2.09 2.05 1hqiA1 GLU 51 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 1hqiA1 GLU 51 HG2 0.02 -0.08 0.05 -0.04 2.34 2.29 1hqiA1 GLU 51 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1hqiA1 THR 52 H 0.05 0.19 -0.41 -0.55 8.28 7.56 1hqiA1 THR 52 HA 0.05 0.07 0.46 -0.75 4.39 4.21 1hqiA1 THR 52 HB 0.11 0.08 0.01 -0.04 4.32 4.49 1hqiA1 THR 52 HG23 0.07 0.01 0.02 -0.04 1.22 1.27 1hqiA1 VAL 53 H 0.08 0.20 -0.13 -0.55 8.24 7.84 1hqiA1 VAL 53 HA 0.05 0.01 0.32 -0.75 4.13 3.76 1hqiA1 VAL 53 HB 0.05 0.10 0.14 -0.04 2.12 2.37 1hqiA1 VAL 53 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1hqiA1 VAL 53 HG23 0.08 0.01 -0.00 -0.04 0.95 1.00 1hqiA1 GLU 54 H 0.04 0.30 -0.82 -0.55 8.60 7.57 1hqiA1 GLU 54 HA 0.02 0.05 0.50 -0.75 4.29 4.10 1hqiA1 GLU 54 HB2 0.02 -0.06 0.04 -0.04 2.09 2.05 1hqiA1 GLU 54 HB3 0.03 0.24 0.21 -0.04 1.99 2.42 1hqiA1 GLU 54 HG2 0.02 0.02 -0.14 -0.04 2.34 2.19 1hqiA1 GLU 54 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 1hqiA1 GLU 55 H 0.04 0.38 -0.01 -0.55 8.60 8.47 1hqiA1 GLU 55 HA 0.03 0.04 0.44 -0.75 4.29 4.05 1hqiA1 GLU 55 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 1hqiA1 GLU 55 HB3 0.04 0.03 0.19 -0.04 1.99 2.22 1hqiA1 GLU 55 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.16 1hqiA1 GLU 55 HG3 0.03 -0.01 0.00 -0.04 2.34 2.32 1hqiA1 ASN 56 H 0.04 0.53 -0.04 -0.55 8.53 8.51 1hqiA1 ASN 56 HA 0.05 0.03 0.23 -0.75 4.76 4.31 1hqiA1 ASN 56 HB2 0.04 0.04 0.03 -0.04 2.88 2.95 1hqiA1 ASN 56 HB3 0.03 0.05 -0.13 -0.04 2.79 2.69 1hqiA1 ASN 56 HD21 0.04 -0.02 -0.10 -0.04 7.03 6.91 1hqiA1 ASN 56 HD22 0.04 0.02 -0.08 -0.04 7.74 7.68 1hqiA1 LEU 57 H 0.03 0.30 -0.68 -0.55 8.37 7.47 1hqiA1 LEU 57 HA 0.03 0.01 0.40 -0.75 4.35 4.03 1hqiA1 LEU 57 HB2 0.02 0.10 0.17 -0.04 1.64 1.90 1hqiA1 LEU 57 HB3 0.02 0.19 0.23 -0.04 1.64 2.04 1hqiA1 LEU 57 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 1hqiA1 LEU 57 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1hqiA1 LEU 57 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1hqiA1 GLY 58 H 0.03 0.50 -0.04 -0.55 8.43 8.38 1hqiA1 GLY 58 HA2 0.04 0.03 0.47 -0.51 4.01 4.04 1hqiA1 GLY 58 HA3 0.04 0.01 0.35 -0.51 4.01 3.90 1hqiA1 ARG 59 H 0.06 0.26 -0.95 -0.55 8.46 7.27 1hqiA1 ARG 59 HA 0.10 0.13 0.83 -0.75 4.34 4.65 1hqiA1 ARG 59 HB2 0.05 0.14 -0.10 -0.04 1.90 1.95 1hqiA1 ARG 59 HB3 0.05 -0.04 -0.02 -0.04 1.80 1.75 1hqiA1 ARG 59 HG2 0.04 -0.06 0.05 -0.04 1.67 1.66 1hqiA1 ARG 59 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 1hqiA1 ARG 59 HD2 0.04 0.01 -0.11 -0.04 3.22 3.12 1hqiA1 ARG 59 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1hqiA1 ALA 60 H 0.09 0.44 -0.15 -0.55 8.40 8.23 1hqiA1 ALA 60 HA 0.07 0.01 0.48 -0.75 4.34 4.15 1hqiA1 ALA 60 HB3 0.06 0.05 0.16 -0.04 1.41 1.64 1hqiA1 TRP 61 H 0.25 0.16 -0.72 -0.55 7.97 7.11 1hqiA1 TRP 61 HA 0.00 0.13 0.65 -0.75 4.62 4.65 1hqiA1 TRP 61 HB2 0.00 0.03 0.02 -0.04 3.23 3.24 1hqiA1 TRP 61 HB3 0.00 0.05 0.02 -0.04 3.23 3.26 1hqiA1 TRP 61 HD1 0.00 0.03 0.09 -0.04 7.22 7.30 1hqiA1 TRP 61 HE1 0.00 -0.01 0.04 -0.04 10.20 10.19 1hqiA1 TRP 61 HE3 0.00 0.04 0.02 -0.04 7.59 7.61 1hqiA1 TRP 61 HZ2 0.00 -0.00 0.02 -0.04 7.44 7.42 1hqiA1 TRP 61 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 1hqiA1 TRP 61 HH2 0.00 -0.00 0.02 -0.04 7.19 7.16 1hqiA1 ASP 62 H 0.09 0.35 -0.66 -0.55 8.40 7.63 1hqiA1 ASP 62 HA -0.16 0.16 0.84 -0.75 4.63 4.71 1hqiA1 ASP 62 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.66 1hqiA1 ASP 62 HB3 0.02 0.20 0.05 -0.04 2.70 2.93 1hqiA1 VAL 63 H 0.03 0.27 -0.21 -0.55 8.24 7.78 1hqiA1 VAL 63 HA 0.01 0.09 0.33 -0.75 4.13 3.81 1hqiA1 VAL 63 HB 0.03 -0.04 0.03 -0.04 2.12 2.09 1hqiA1 VAL 63 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 1hqiA1 VAL 63 HG23 0.07 0.01 0.12 -0.04 0.95 1.10 1hqiA1 GLN 64 H -0.07 0.13 -0.30 -0.55 8.47 7.69 1hqiA1 GLN 64 HA -0.03 0.07 0.35 -0.75 4.36 4.00 1hqiA1 GLN 64 HB2 -0.16 0.01 0.06 -0.04 2.15 2.01 1hqiA1 GLN 64 HB3 -0.10 0.04 -0.06 -0.04 2.02 1.86 1hqiA1 GLN 64 HG2 -0.07 0.02 0.02 -0.04 2.40 2.33 1hqiA1 GLN 64 HG3 -0.04 0.02 0.05 -0.04 2.39 2.38 1hqiA1 GLN 64 HE21 -0.01 0.04 -0.08 -0.04 6.97 6.88 1hqiA1 GLN 64 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 1hqiA1 GLU 65 H -0.09 0.15 -0.31 -0.55 8.60 7.80 1hqiA1 GLU 65 HA -0.04 0.01 0.47 -0.75 4.29 3.97 1hqiA1 GLU 65 HB2 -0.09 -0.06 0.13 -0.04 2.09 2.03 1hqiA1 GLU 65 HB3 -0.03 0.10 0.03 -0.04 1.99 2.05 1hqiA1 GLU 65 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 1hqiA1 GLU 65 HG3 -0.04 -0.02 0.12 -0.04 2.34 2.36 1hqiA1 MET 66 H -0.01 0.36 -0.31 -0.55 8.47 7.96 1hqiA1 MET 66 HA 0.05 0.01 0.41 -0.75 4.52 4.24 1hqiA1 MET 66 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 1hqiA1 MET 66 HB3 0.02 -0.01 -0.03 -0.04 2.03 1.97 1hqiA1 MET 66 HG2 0.09 0.01 -0.04 -0.04 2.63 2.65 1hqiA1 MET 66 HG3 0.04 -0.04 -0.10 -0.04 2.56 2.42 1hqiA1 MET 66 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.98 1hqiA1 LEU 67 H -0.01 0.28 -0.44 -0.55 8.37 7.65 1hqiA1 LEU 67 HA -0.00 0.01 0.43 -0.75 4.35 4.03 1hqiA1 LEU 67 HB2 -0.01 0.02 0.18 -0.04 1.64 1.80 1hqiA1 LEU 67 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 1hqiA1 LEU 67 HG -0.00 -0.08 0.00 -0.04 1.64 1.51 1hqiA1 LEU 67 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 1hqiA1 LEU 67 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1hqiA1 VAL 68 H -0.01 0.18 -0.02 -0.55 8.24 7.85 1hqiA1 VAL 68 HA 0.00 -0.05 0.35 -0.75 4.13 3.68 1hqiA1 VAL 68 HB 0.00 0.01 0.18 -0.04 2.12 2.27 1hqiA1 VAL 68 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1hqiA1 VAL 68 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.96 1hqiA1 ASP 69 H 0.03 0.11 -0.10 -0.55 8.40 7.89 1hqiA1 ASP 69 HA 0.05 0.31 0.81 -0.75 4.63 5.04 1hqiA1 ASP 69 HB2 0.17 -0.12 -0.01 -0.04 2.71 2.72 1hqiA1 ASP 69 HB3 0.06 -0.16 0.17 -0.04 2.70 2.74 1hqiA1 VAL 70 H 0.08 0.05 0.36 -0.55 8.24 8.19 1hqiA1 VAL 70 HA -0.02 0.33 0.82 -0.75 4.13 4.50 1hqiA1 VAL 70 HB -0.02 -0.17 -0.07 -0.04 2.12 1.82 1hqiA1 VAL 70 HG13 -0.07 0.01 0.00 -0.04 0.97 0.87 1hqiA1 VAL 70 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1hqiA1 ILE 71 H -0.17 0.25 0.18 -0.55 8.25 7.96 1hqiA1 ILE 71 HA -1.41 0.22 0.87 -0.75 4.18 3.11 1hqiA1 ILE 71 HB -0.51 0.05 -0.05 -0.04 1.89 1.34 1hqiA1 ILE 71 HG12 -0.13 -0.04 -0.10 -0.04 1.49 1.18 1hqiA1 ILE 71 HG13 -0.29 -0.01 -0.45 -0.04 1.21 0.43 1hqiA1 ILE 71 HG23 -0.10 0.03 -0.06 -0.04 0.93 0.76 1hqiA1 ILE 71 HD13 -0.83 0.03 0.06 -0.04 0.88 0.09 1hqiA1 THR 72 H -0.74 0.43 0.33 -0.55 8.28 7.75 1hqiA1 THR 72 HA -0.17 0.12 0.53 -0.75 4.39 4.12 1hqiA1 THR 72 HB -0.46 -0.18 -0.08 -0.04 4.32 3.55 1hqiA1 THR 72 HG23 0.11 0.03 0.05 -0.04 1.22 1.37 1hqiA1 ILE 73 H -0.10 0.31 0.18 -0.55 8.25 8.10 1hqiA1 ILE 73 HA -0.19 0.01 0.82 -0.75 4.18 4.06 1hqiA1 ILE 73 HB -0.03 0.08 -0.06 -0.04 1.89 1.85 1hqiA1 ILE 73 HG12 -0.01 -0.17 0.03 -0.04 1.49 1.31 1hqiA1 ILE 73 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.11 1hqiA1 ILE 73 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 1hqiA1 ILE 73 HD13 0.08 -0.02 -0.34 -0.04 0.88 0.57 1hqiA1 GLY 74 H -0.04 -0.03 -0.03 -0.55 8.43 7.79 1hqiA1 GLY 74 HA2 0.09 -0.31 0.40 -0.51 4.01 3.68 1hqiA1 GLY 74 HA3 0.09 0.00 0.33 -0.51 4.01 3.92 1hqiA1 GLY 75 H 0.15 0.14 0.46 -0.55 8.43 8.64 1hqiA1 GLY 75 HA2 0.35 -0.06 0.42 -0.51 4.01 4.21 1hqiA1 GLY 75 HA3 0.23 0.24 0.58 -0.51 4.01 4.55 1hqiA1 ASN 76 H 0.11 0.13 0.16 -0.55 8.53 8.38 1hqiA1 ASN 76 HA 0.05 0.25 0.94 -0.75 4.76 5.24 1hqiA1 ASN 76 HB2 -0.01 0.15 -0.00 -0.04 2.88 2.97 1hqiA1 ASN 76 HB3 0.02 -0.17 0.15 -0.04 2.79 2.75 1hqiA1 ASN 76 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.87 1hqiA1 ASN 76 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.71 1hqiA1 VAL 77 H 0.05 0.12 0.02 -0.55 8.24 7.88 1hqiA1 VAL 77 HA 0.33 0.01 0.40 -0.75 4.13 4.11 1hqiA1 VAL 77 HB 0.10 0.27 0.08 -0.04 2.12 2.54 1hqiA1 VAL 77 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.78 1hqiA1 VAL 77 HG23 -0.20 -0.00 -0.17 -0.04 0.95 0.53 1hqiA1 ASP 78 H 0.20 0.38 0.35 -0.55 8.40 8.78 1hqiA1 ASP 78 HA 0.06 0.16 0.91 -0.75 4.63 5.01 1hqiA1 ASP 78 HB2 0.06 -0.04 -0.01 -0.04 2.71 2.67 1hqiA1 ASP 78 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 1hqiA1 GLU 79 H 0.05 0.25 0.20 -0.55 8.60 8.55 1hqiA1 GLU 79 HA 0.16 0.05 0.95 -0.75 4.29 4.69 1hqiA1 GLU 79 HB2 0.02 0.08 -0.13 -0.04 2.09 2.03 1hqiA1 GLU 79 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.81 1hqiA1 GLU 79 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1hqiA1 GLU 79 HG3 0.00 0.00 0.14 -0.04 2.34 2.45 1hqiA1 ASP 80 H 0.07 0.16 -0.04 -0.55 8.40 8.04 1hqiA1 ASP 80 HA 0.02 0.22 0.76 -0.75 4.63 4.88 1hqiA1 ASP 80 HB2 0.04 -0.08 0.15 -0.04 2.71 2.78 1hqiA1 ASP 80 HB3 0.02 -0.01 0.14 -0.04 2.70 2.82 1hqiA1 ASP 81 H 0.03 -0.07 0.14 -0.55 8.40 7.95 1hqiA1 ASP 81 HA 0.01 0.29 0.87 -0.75 4.63 5.05 1hqiA1 ASP 81 HB2 0.01 0.00 0.08 -0.04 2.71 2.76 1hqiA1 ASP 81 HB3 0.02 -0.15 0.18 -0.04 2.70 2.70 1hqiA1 ASP 82 H 0.03 -0.18 0.23 -0.55 8.40 7.93 1hqiA1 ASP 82 HA 0.02 0.31 0.89 -0.75 4.63 5.10 1hqiA1 ASP 82 HB2 0.02 -0.01 -0.04 -0.04 2.71 2.63 1hqiA1 ASP 82 HB3 0.03 -0.08 0.00 -0.04 2.70 2.60 1hqiA1 ARG 83 H 0.04 -0.20 0.21 -0.55 8.46 7.95 1hqiA1 ARG 83 HA 0.07 -0.01 0.41 -0.75 4.34 4.05 1hqiA1 ARG 83 HB2 0.03 -0.03 0.18 -0.04 1.90 2.04 1hqiA1 ARG 83 HB3 0.04 -0.07 0.11 -0.04 1.80 1.84 1hqiA1 ARG 83 HG2 0.04 0.04 -0.12 -0.04 1.67 1.60 1hqiA1 ARG 83 HG3 0.03 0.10 0.33 -0.04 1.67 2.09 1hqiA1 ARG 83 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.22 1hqiA1 ARG 83 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18 1hqiA1 PHE 84 H 0.11 0.40 0.16 -0.55 8.34 8.46 1hqiA1 PHE 84 HA 0.00 0.14 0.84 -0.75 4.62 4.85 1hqiA1 PHE 84 HB2 0.01 0.11 -0.16 -0.04 3.15 3.06 1hqiA1 PHE 84 HB3 0.01 -0.07 -0.06 -0.04 3.06 2.89 1hqiA1 PHE 84 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 1hqiA1 PHE 84 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.14 1hqiA1 PHE 84 HZ 0.01 0.07 -0.14 -0.04 7.32 7.21 1hqiA1 VAL 85 H 0.30 0.67 0.32 -0.55 8.24 8.98 1hqiA1 VAL 85 HA -0.41 0.00 0.94 -0.75 4.13 3.90 1hqiA1 VAL 85 HB -0.07 -0.04 -0.03 -0.04 2.12 1.94 1hqiA1 VAL 85 HG13 0.03 0.05 0.00 -0.04 0.97 1.02 1hqiA1 VAL 85 HG23 -0.06 0.06 0.07 -0.04 0.95 0.97 1hqiA1 LEU 86 H -0.20 0.43 0.07 -0.55 8.37 8.13 1hqiA1 LEU 86 HA 0.04 -0.03 0.64 -0.75 4.35 4.25 1hqiA1 LEU 86 HB2 0.24 0.03 -0.19 -0.04 1.64 1.68 1hqiA1 LEU 86 HB3 -0.04 -0.04 -0.11 -0.04 1.64 1.41 1hqiA1 LEU 86 HG 0.15 0.47 -0.33 -0.04 1.64 1.89 1hqiA1 LEU 86 HD13 0.08 -0.03 -0.30 -0.04 0.93 0.64 1hqiA1 LEU 86 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 1hqiA1 GLU 87 H 0.03 0.12 0.02 -0.55 8.60 8.22 1hqiA1 GLU 87 HA 0.06 -0.01 0.99 -0.75 4.29 4.57 1hqiA1 GLU 87 HB2 0.07 0.01 0.08 -0.04 2.09 2.22 1hqiA1 GLU 87 HB3 0.08 0.04 0.24 -0.04 1.99 2.31 1hqiA1 GLU 87 HG2 0.02 0.06 -0.04 -0.04 2.34 2.35 1hqiA1 GLU 87 HG3 0.01 -0.03 -0.41 -0.04 2.34 1.86 1hqiA1 TRP 88 H 0.25 0.17 0.11 -0.55 7.97 7.95 1hqiA1 TRP 88 HA 0.03 0.20 0.27 -0.75 4.62 4.37 1hqiA1 TRP 88 HB2 0.01 -0.05 0.01 -0.04 3.23 3.16 1hqiA1 TRP 88 HB3 0.01 -0.20 0.18 -0.04 3.23 3.18 1hqiA1 TRP 88 HD1 0.02 0.14 -0.13 -0.04 7.22 7.21 1hqiA1 TRP 88 HE1 -0.01 -0.02 -0.21 -0.04 10.20 9.92 1hqiA1 TRP 88 HE3 0.01 -0.07 0.06 -0.04 7.59 7.54 1hqiA1 TRP 88 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 1hqiA1 TRP 88 HZ3 0.00 -0.00 -0.04 -0.04 7.13 7.05 1hqiA1 TRP 88 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.13 1hqiA1 LYS 89 H -0.37 -0.02 -0.03 -0.55 8.42 7.44 1hqiA1 LYS 89 HA -0.58 -0.07 0.35 -0.75 4.32 3.27 1hqiA1 LYS 89 HB2 -0.05 0.28 -0.20 -0.04 1.87 1.87 1hqiA1 LYS 89 HB3 -0.14 0.03 -0.01 -0.04 1.79 1.64 1hqiA1 LYS 89 HG2 -0.07 -0.16 -0.30 -0.04 1.46 0.89 1hqiA1 LYS 89 HG3 -0.04 -0.08 -0.08 -0.04 1.46 1.22 1hqiA1 LYS 89 HD2 -0.18 0.10 0.01 -0.04 1.69 1.58 1hqiA1 LYS 89 HD3 -0.24 -0.02 0.03 -0.04 1.68 1.41 1hqiA1 LYS 89 HE2 -0.04 -0.08 -0.03 -0.04 2.99 2.80 1hqiA1 LYS 89 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.91 1hqiA1 ASN 90 H -0.79 0.04 0.01 -0.55 8.53 7.25 1hqiA1 ASN 90 HA 0.03 0.32 0.54 -0.75 4.76 4.89 1hqiA1 ASN 90 HB2 0.15 0.03 -0.03 -0.04 2.88 2.99 1hqiA1 ASN 90 HB3 -0.28 -0.05 0.08 -0.04 2.79 2.50 1hqiA1 ASN 90 HD21 0.38 0.01 -0.01 -0.04 7.03 7.37 1hqiA1 ASN 90 HD22 0.13 0.00 0.00 -0.04 7.74 7.84