============================================================================= 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 4.296 5.213 8.199 -99.200 -91.000 PHE 9 1.000 0.566 -4.699 6.755 -99.200 -91.000 TYR 17 0.840 13.601 -4.793 -0.841 -99.200 -91.000 HIS 28 0.900 3.858 12.125 -8.562 -99.200 -91.000 HIS 33 0.900 12.610 0.743 -0.511 -99.200 -91.000 HIS 34 0.900 18.226 2.585 3.252 -99.200 -91.000 TRP 61 1.040 -3.207 -7.687 1.634 -99.200 -91.000 TRP6 61 1.020 -4.009 -6.894 3.749 -99.200 -91.000 PHE 84 1.000 -8.904 0.955 -1.730 -99.200 -91.000 TRP 88 1.040 -4.330 12.672 6.772 -99.200 -91.000 TRP6 88 1.020 -4.450 14.898 7.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqiA11 MET 1 HA -0.04 -0.07 0.16 -0.75 4.52 3.81 1hqiA11 MET 1 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 1hqiA11 MET 1 HB3 -0.07 -0.02 0.12 -0.04 2.03 2.02 1hqiA11 MET 1 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.58 1hqiA11 MET 1 HG3 -0.03 -0.01 0.03 -0.04 2.56 2.52 1hqiA11 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1hqiA11 SER 2 H -0.05 0.07 0.09 -0.55 8.46 8.03 1hqiA11 SER 2 HA -0.06 -0.02 0.33 -0.75 4.49 3.99 1hqiA11 SER 2 HB2 -0.09 -0.02 -0.53 -0.04 3.95 3.26 1hqiA11 SER 2 HB3 -0.14 0.02 0.22 -0.04 3.93 3.98 1hqiA11 SER 3 H -0.12 0.13 0.03 -0.55 8.46 7.95 1hqiA11 SER 3 HA -0.31 0.05 0.42 -0.75 4.49 3.89 1hqiA11 SER 3 HB2 -0.04 0.27 0.13 -0.04 3.95 4.27 1hqiA11 SER 3 HB3 -0.04 -0.07 0.10 -0.04 3.93 3.88 1hqiA11 LEU 4 H -0.43 0.31 0.07 -0.55 8.37 7.76 1hqiA11 LEU 4 HA -0.08 -0.23 0.34 -0.75 4.35 3.63 1hqiA11 LEU 4 HB2 -0.06 0.09 0.07 -0.04 1.64 1.71 1hqiA11 LEU 4 HB3 -0.08 0.13 0.06 -0.04 1.64 1.71 1hqiA11 LEU 4 HG -0.11 0.04 -0.09 -0.04 1.64 1.44 1hqiA11 LEU 4 HD13 -0.18 0.04 -0.27 -0.04 0.93 0.48 1hqiA11 LEU 4 HD23 -0.25 0.00 -0.14 -0.04 0.89 0.46 1hqiA11 VAL 5 H -0.00 0.01 -0.16 -0.55 8.24 7.53 1hqiA11 VAL 5 HA 0.08 0.49 0.94 -0.75 4.13 4.89 1hqiA11 VAL 5 HB 0.06 -0.18 0.02 -0.04 2.12 1.98 1hqiA11 VAL 5 HG13 0.10 0.05 -0.34 -0.04 0.97 0.75 1hqiA11 VAL 5 HG23 0.16 0.00 -0.02 -0.04 0.95 1.05 1hqiA11 TYR 6 H 0.16 0.28 -0.01 -0.55 8.29 8.18 1hqiA11 TYR 6 HA 0.01 0.14 0.83 -0.75 4.56 4.79 1hqiA11 TYR 6 HB2 -0.01 0.07 -0.15 -0.04 3.06 2.93 1hqiA11 TYR 6 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 1hqiA11 TYR 6 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 1hqiA11 TYR 6 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.65 1hqiA11 ILE 7 H -0.60 0.65 0.31 -0.55 8.25 8.06 1hqiA11 ILE 7 HA -0.39 -0.00 0.07 -0.75 4.18 3.11 1hqiA11 ILE 7 HB -0.06 0.23 0.24 -0.04 1.89 2.26 1hqiA11 ILE 7 HG12 -0.14 0.25 -0.03 -0.04 1.49 1.53 1hqiA11 ILE 7 HG13 -0.10 -0.02 -0.28 -0.04 1.21 0.76 1hqiA11 ILE 7 HG23 -0.03 -0.12 -0.26 -0.04 0.93 0.47 1hqiA11 ILE 7 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 1hqiA11 ALA 8 H -0.12 0.40 0.30 -0.55 8.40 8.43 1hqiA11 ALA 8 HA -0.02 0.06 0.67 -0.75 4.34 4.30 1hqiA11 ALA 8 HB3 -0.11 0.04 -0.14 -0.04 1.41 1.16 1hqiA11 PHE 9 H 0.12 0.75 0.39 -0.55 8.34 9.05 1hqiA11 PHE 9 HA -0.02 0.25 0.39 -0.75 4.62 4.50 1hqiA11 PHE 9 HB2 -0.06 -0.08 -0.05 -0.04 3.15 2.92 1hqiA11 PHE 9 HB3 0.00 -0.10 -0.02 -0.04 3.06 2.90 1hqiA11 PHE 9 HD2 -0.01 -0.13 -0.32 -0.04 7.28 6.78 1hqiA11 PHE 9 HE2 0.07 0.01 -0.00 -0.04 7.38 7.42 1hqiA11 PHE 9 HZ 0.11 -0.02 -0.01 -0.04 7.32 7.36 1hqiA11 GLN 10 H 0.09 0.41 0.17 -0.55 8.47 8.59 1hqiA11 GLN 10 HA 0.05 0.22 1.05 -0.75 4.36 4.93 1hqiA11 GLN 10 HB2 0.00 -0.00 0.02 -0.04 2.15 2.13 1hqiA11 GLN 10 HB3 0.03 -0.03 0.36 -0.04 2.02 2.33 1hqiA11 GLN 10 HG2 0.02 -0.03 0.06 -0.04 2.40 2.41 1hqiA11 GLN 10 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.33 1hqiA11 GLN 10 HE21 0.03 -0.01 -0.13 -0.04 6.97 6.82 1hqiA11 GLN 10 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1hqiA11 ASP 11 H 0.08 0.20 -0.01 -0.55 8.40 8.12 1hqiA11 ASP 11 HA 0.09 0.24 0.91 -0.75 4.63 5.11 1hqiA11 ASP 11 HB2 0.08 -0.17 0.14 -0.04 2.71 2.72 1hqiA11 ASP 11 HB3 0.14 0.10 0.01 -0.04 2.70 2.91 1hqiA11 ASN 12 H 0.05 0.17 0.16 -0.55 8.53 8.36 1hqiA11 ASN 12 HA 0.04 0.26 0.73 -0.75 4.76 5.04 1hqiA11 ASN 12 HB2 0.04 0.03 0.08 -0.04 2.88 2.98 1hqiA11 ASN 12 HB3 0.03 -0.02 0.05 -0.04 2.79 2.81 1hqiA11 ASN 12 HD21 0.04 -0.07 0.22 -0.04 7.03 7.18 1hqiA11 ASN 12 HD22 0.03 0.02 0.06 -0.04 7.74 7.82 1hqiA11 ASP 13 H 0.05 0.04 -0.19 -0.55 8.40 7.74 1hqiA11 ASP 13 HA 0.04 0.14 0.62 -0.75 4.63 4.67 1hqiA11 ASP 13 HB2 0.04 0.02 0.17 -0.04 2.71 2.91 1hqiA11 ASP 13 HB3 0.03 -0.10 0.09 -0.04 2.70 2.68 1hqiA11 ASN 14 H 0.05 0.34 0.23 -0.55 8.53 8.60 1hqiA11 ASN 14 HA 0.13 0.12 0.36 -0.75 4.76 4.61 1hqiA11 ASN 14 HB2 0.07 0.11 0.11 -0.04 2.88 3.13 1hqiA11 ASN 14 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 1hqiA11 ASN 14 HD21 0.05 0.07 0.03 -0.04 7.03 7.14 1hqiA11 ASN 14 HD22 -0.11 0.02 0.01 -0.04 7.74 7.62 1hqiA11 ALA 15 H 0.04 0.01 -0.65 -0.55 8.40 7.25 1hqiA11 ALA 15 HA 0.03 0.09 0.36 -0.75 4.34 4.06 1hqiA11 ALA 15 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1hqiA11 ARG 16 H 0.03 0.31 -0.26 -0.55 8.46 7.98 1hqiA11 ARG 16 HA -0.00 0.05 0.35 -0.75 4.34 3.99 1hqiA11 ARG 16 HB2 -0.02 -0.02 0.03 -0.04 1.90 1.84 1hqiA11 ARG 16 HB3 -0.01 0.14 0.06 -0.04 1.80 1.95 1hqiA11 ARG 16 HG2 -0.09 0.04 -0.27 -0.04 1.67 1.32 1hqiA11 ARG 16 HG3 -0.06 -0.03 -0.15 -0.04 1.67 1.39 1hqiA11 ARG 16 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1hqiA11 ARG 16 HD3 -0.06 0.03 -0.11 -0.04 3.22 3.04 1hqiA11 TYR 17 H 0.10 0.14 -0.40 -0.55 8.29 7.58 1hqiA11 TYR 17 HA -0.12 0.05 0.33 -0.75 4.56 4.08 1hqiA11 TYR 17 HB2 -0.04 -0.05 0.13 -0.04 3.06 3.06 1hqiA11 TYR 17 HB3 -0.05 0.05 0.05 -0.04 2.98 2.99 1hqiA11 TYR 17 HD2 -0.12 -0.06 0.04 -0.04 7.15 6.98 1hqiA11 TYR 17 HE2 -0.22 0.03 -0.04 -0.04 6.85 6.58 1hqiA11 VAL 18 H 0.09 0.45 -0.20 -0.55 8.24 8.04 1hqiA11 VAL 18 HA 0.01 0.04 0.40 -0.75 4.13 3.82 1hqiA11 VAL 18 HB 0.02 0.09 0.18 -0.04 2.12 2.38 1hqiA11 VAL 18 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1hqiA11 VAL 18 HG23 0.00 0.05 0.06 -0.04 0.95 1.01 1hqiA11 VAL 19 H 0.03 0.45 -0.07 -0.55 8.24 8.09 1hqiA11 VAL 19 HA 0.01 -0.01 0.36 -0.75 4.13 3.74 1hqiA11 VAL 19 HB -0.00 0.12 0.05 -0.04 2.12 2.25 1hqiA11 VAL 19 HG13 0.00 -0.02 0.05 -0.04 0.97 0.95 1hqiA11 VAL 19 HG23 0.01 0.06 0.05 -0.04 0.95 1.03 1hqiA11 GLU 20 H 0.03 0.31 -0.93 -0.55 8.60 7.47 1hqiA11 GLU 20 HA 0.01 -0.00 0.51 -0.75 4.29 4.05 1hqiA11 GLU 20 HB2 -0.10 0.07 0.09 -0.04 2.09 2.12 1hqiA11 GLU 20 HB3 -0.05 0.14 0.15 -0.04 1.99 2.19 1hqiA11 GLU 20 HG2 -0.51 -0.02 -0.04 -0.04 2.34 1.73 1hqiA11 GLU 20 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.34 1hqiA11 ALA 21 H 0.05 0.57 0.09 -0.55 8.40 8.56 1hqiA11 ALA 21 HA 0.08 0.05 0.49 -0.75 4.34 4.21 1hqiA11 ALA 21 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1hqiA11 ILE 22 H 0.03 0.37 -0.30 -0.55 8.25 7.80 1hqiA11 ILE 22 HA 0.02 0.08 0.51 -0.75 4.18 4.04 1hqiA11 ILE 22 HB 0.02 0.07 0.10 -0.04 1.89 2.04 1hqiA11 ILE 22 HG12 0.01 0.11 -0.02 -0.04 1.49 1.55 1hqiA11 ILE 22 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.08 1hqiA11 ILE 22 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 1hqiA11 ILE 22 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1hqiA11 ILE 23 H 0.04 0.45 -0.13 -0.55 8.25 8.05 1hqiA11 ILE 23 HA 0.03 -0.02 0.41 -0.75 4.18 3.86 1hqiA11 ILE 23 HB 0.03 0.16 0.21 -0.04 1.89 2.24 1hqiA11 ILE 23 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 1hqiA11 ILE 23 HG13 0.03 -0.06 0.09 -0.04 1.21 1.23 1hqiA11 ILE 23 HG23 0.07 0.09 -0.06 -0.04 0.93 0.99 1hqiA11 ILE 23 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1hqiA11 GLN 24 H 0.08 0.42 -0.23 -0.55 8.47 8.19 1hqiA11 GLN 24 HA 0.07 0.13 0.40 -0.75 4.36 4.21 1hqiA11 GLN 24 HB2 0.17 0.12 0.14 -0.04 2.15 2.54 1hqiA11 GLN 24 HB3 0.10 0.00 -0.07 -0.04 2.02 2.01 1hqiA11 GLN 24 HG2 0.07 0.09 0.03 -0.04 2.40 2.55 1hqiA11 GLN 24 HG3 0.16 -0.09 -0.03 -0.04 2.39 2.39 1hqiA11 GLN 24 HE21 0.03 0.06 0.01 -0.04 6.97 7.02 1hqiA11 GLN 24 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.62 1hqiA11 ASP 25 H 0.05 0.18 -0.57 -0.55 8.40 7.52 1hqiA11 ASP 25 HA 0.04 -0.07 0.31 -0.75 4.63 4.16 1hqiA11 ASP 25 HB2 0.03 0.04 0.33 -0.04 2.71 3.07 1hqiA11 ASP 25 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.61 1hqiA11 ASN 26 H 0.04 0.30 -0.75 -0.55 8.53 7.58 1hqiA11 ASN 26 HA 0.04 0.04 0.58 -0.75 4.76 4.67 1hqiA11 ASN 26 HB2 0.06 -0.16 0.17 -0.04 2.88 2.91 1hqiA11 ASN 26 HB3 0.05 -0.08 0.10 -0.04 2.79 2.81 1hqiA11 ASN 26 HD21 0.03 -0.09 0.01 -0.04 7.03 6.93 1hqiA11 ASN 26 HD22 0.04 -0.11 0.14 -0.04 7.74 7.76 1hqiA11 PRO 27 HA 0.03 0.22 0.54 -0.51 4.44 4.72 1hqiA11 PRO 27 HB2 0.04 -0.04 0.26 -0.04 2.28 2.51 1hqiA11 PRO 27 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1hqiA11 PRO 27 HG2 0.04 -0.04 0.11 -0.04 2.03 2.09 1hqiA11 PRO 27 HG3 0.03 0.05 0.11 -0.04 2.03 2.17 1hqiA11 PRO 27 HD2 0.04 -0.01 0.21 -0.04 3.68 3.89 1hqiA11 PRO 27 HD3 0.03 0.42 0.34 -0.04 3.65 4.39 1hqiA11 HIS 28 H 0.09 0.34 -0.69 -0.55 8.41 7.61 1hqiA11 HIS 28 HA 0.00 0.13 0.68 -0.75 4.63 4.68 1hqiA11 HIS 28 HB2 0.00 -0.00 -0.31 -0.04 3.26 2.91 1hqiA11 HIS 28 HB3 0.00 -0.06 -0.03 -0.04 3.20 3.07 1hqiA11 HIS 28 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 1hqiA11 HIS 28 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 1hqiA11 ALA 29 H 0.12 0.03 0.07 -0.55 8.40 8.08 1hqiA11 ALA 29 HA 0.10 -0.04 0.43 -0.75 4.34 4.07 1hqiA11 ALA 29 HB3 0.06 0.07 0.07 -0.04 1.41 1.57 1hqiA11 VAL 30 H 0.03 0.07 0.20 -0.55 8.24 7.99 1hqiA11 VAL 30 HA 0.00 0.20 0.82 -0.75 4.13 4.40 1hqiA11 VAL 30 HB -0.02 0.07 0.05 -0.04 2.12 2.18 1hqiA11 VAL 30 HG13 0.02 -0.03 0.04 -0.04 0.97 0.96 1hqiA11 VAL 30 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 1hqiA11 VAL 31 H 0.01 0.29 0.21 -0.55 8.24 8.20 1hqiA11 VAL 31 HA 0.06 0.07 0.69 -0.75 4.13 4.20 1hqiA11 VAL 31 HB 0.07 -0.00 -0.06 -0.04 2.12 2.09 1hqiA11 VAL 31 HG13 0.22 -0.03 0.12 -0.04 0.97 1.24 1hqiA11 VAL 31 HG23 0.08 0.05 -0.49 -0.04 0.95 0.55 1hqiA11 GLN 32 H 0.05 0.25 0.01 -0.55 8.47 8.23 1hqiA11 GLN 32 HA -0.14 0.12 0.52 -0.75 4.36 4.10 1hqiA11 GLN 32 HB2 0.03 -0.07 -0.26 -0.04 2.15 1.80 1hqiA11 GLN 32 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1hqiA11 GLN 32 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 1hqiA11 GLN 32 HG3 -0.05 0.32 0.31 -0.04 2.39 2.93 1hqiA11 GLN 32 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1hqiA11 GLN 32 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.55 1hqiA11 HIS 33 H -0.83 0.21 0.11 -0.55 8.41 7.36 1hqiA11 HIS 33 HA 0.04 0.13 0.97 -0.75 4.63 5.01 1hqiA11 HIS 33 HB2 -0.12 0.11 0.00 -0.04 3.26 3.22 1hqiA11 HIS 33 HB3 -0.10 -0.05 0.08 -0.04 3.20 3.09 1hqiA11 HIS 33 HD2 0.11 0.05 -0.05 -0.04 6.97 7.04 1hqiA11 HIS 33 HE1 0.07 0.08 -0.05 -0.04 7.75 7.81 1hqiA11 HIS 34 H 0.16 0.17 0.08 -0.55 8.41 8.27 1hqiA11 HIS 34 HA 0.12 0.08 0.61 -0.75 4.63 4.69 1hqiA11 HIS 34 HB2 0.02 -0.07 -0.28 -0.04 3.26 2.89 1hqiA11 HIS 34 HB3 0.03 -0.04 -0.03 -0.04 3.20 3.12 1hqiA11 HIS 34 HD2 0.03 -0.04 -0.02 -0.04 6.97 6.90 1hqiA11 HIS 34 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 1hqiA11 PRO 35 HA 0.09 0.14 0.43 -0.51 4.44 4.59 1hqiA11 PRO 35 HB2 0.05 -0.18 0.22 -0.04 2.28 2.33 1hqiA11 PRO 35 HB3 0.06 0.08 0.16 -0.04 2.02 2.28 1hqiA11 PRO 35 HG2 0.06 0.02 0.05 -0.04 2.03 2.13 1hqiA11 PRO 35 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 1hqiA11 PRO 35 HD2 0.13 -0.00 0.18 -0.04 3.68 3.94 1hqiA11 PRO 35 HD3 0.16 0.17 0.10 -0.04 3.65 4.04 1hqiA11 ALA 36 H 0.05 0.10 0.16 -0.55 8.40 8.16 1hqiA11 ALA 36 HA 0.05 0.18 0.57 -0.75 4.34 4.39 1hqiA11 ALA 36 HB3 0.03 -0.00 0.10 -0.04 1.41 1.49 1hqiA11 MET 37 H 0.04 -0.10 -0.34 -0.55 8.47 7.52 1hqiA11 MET 37 HA 0.02 0.14 0.66 -0.75 4.52 4.58 1hqiA11 MET 37 HB2 0.04 -0.08 0.03 -0.04 2.15 2.10 1hqiA11 MET 37 HB3 0.04 0.03 -0.13 -0.04 2.03 1.93 1hqiA11 MET 37 HG2 0.02 0.04 -0.05 -0.04 2.63 2.60 1hqiA11 MET 37 HG3 0.02 -0.01 -0.06 -0.04 2.56 2.47 1hqiA11 MET 37 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 1hqiA11 ILE 38 H 0.02 0.39 0.22 -0.55 8.25 8.32 1hqiA11 ILE 38 HA -0.03 0.12 0.85 -0.75 4.18 4.36 1hqiA11 ILE 38 HB -0.09 0.02 -0.14 -0.04 1.89 1.64 1hqiA11 ILE 38 HG12 -0.19 -0.05 -0.11 -0.04 1.49 1.10 1hqiA11 ILE 38 HG13 -0.23 0.03 0.07 -0.04 1.21 1.04 1hqiA11 ILE 38 HG23 -0.01 0.05 -0.00 -0.04 0.93 0.93 1hqiA11 ILE 38 HD13 -0.55 0.01 -0.12 -0.04 0.88 0.18 1hqiA11 ARG 39 H 0.05 0.22 0.11 -0.55 8.46 8.29 1hqiA11 ARG 39 HA -0.01 0.09 1.12 -0.75 4.34 4.78 1hqiA11 ARG 39 HB2 0.01 0.12 0.11 -0.04 1.90 2.10 1hqiA11 ARG 39 HB3 0.08 -0.08 -0.13 -0.04 1.80 1.63 1hqiA11 ARG 39 HG2 0.10 0.01 0.03 -0.04 1.67 1.77 1hqiA11 ARG 39 HG3 0.16 -0.03 -0.24 -0.04 1.67 1.52 1hqiA11 ARG 39 HD2 0.14 -0.00 -0.05 -0.04 3.22 3.28 1hqiA11 ARG 39 HD3 0.22 -0.05 -0.09 -0.04 3.22 3.26 1hqiA11 ILE 40 H -0.10 0.74 0.41 -0.55 8.25 8.76 1hqiA11 ILE 40 HA 0.04 0.06 0.62 -0.75 4.18 4.14 1hqiA11 ILE 40 HB -0.04 -0.07 -0.10 -0.04 1.89 1.63 1hqiA11 ILE 40 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 1hqiA11 ILE 40 HG13 0.05 0.17 0.27 -0.04 1.21 1.66 1hqiA11 ILE 40 HG23 0.00 0.06 0.02 -0.04 0.93 0.97 1hqiA11 ILE 40 HD13 -0.03 -0.01 -0.37 -0.04 0.88 0.44 1hqiA11 GLU 41 H 0.04 0.30 0.18 -0.55 8.60 8.57 1hqiA11 GLU 41 HA 0.03 0.02 0.75 -0.75 4.29 4.33 1hqiA11 GLU 41 HB2 0.06 0.06 0.26 -0.04 2.09 2.43 1hqiA11 GLU 41 HB3 0.20 -0.03 0.22 -0.04 1.99 2.33 1hqiA11 GLU 41 HG2 0.10 -0.12 -0.20 -0.04 2.34 2.08 1hqiA11 GLU 41 HG3 0.04 0.04 -0.05 -0.04 2.34 2.33 1hqiA11 ALA 42 H 0.04 0.33 0.16 -0.55 8.40 8.38 1hqiA11 ALA 42 HA 0.02 0.28 0.87 -0.75 4.34 4.76 1hqiA11 ALA 42 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.37 1hqiA11 GLU 43 H 0.02 0.15 0.05 -0.55 8.60 8.26 1hqiA11 GLU 43 HA -0.03 0.34 1.19 -0.75 4.29 5.03 1hqiA11 GLU 43 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 1hqiA11 GLU 43 HB3 0.01 0.02 0.29 -0.04 1.99 2.27 1hqiA11 GLU 43 HG2 -0.01 0.17 -0.00 -0.04 2.34 2.46 1hqiA11 GLU 43 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 1hqiA11 LYS 44 H 0.01 0.01 -0.28 -0.55 8.42 7.61 1hqiA11 LYS 44 HA 0.16 0.04 0.04 -0.75 4.32 3.81 1hqiA11 LYS 44 HB2 -0.12 -0.23 -0.41 -0.04 1.87 1.07 1hqiA11 LYS 44 HB3 0.02 0.38 0.33 -0.04 1.79 2.48 1hqiA11 LYS 44 HG2 0.33 -0.22 0.06 -0.04 1.46 1.59 1hqiA11 LYS 44 HG3 0.24 0.05 0.05 -0.04 1.46 1.75 1hqiA11 LYS 44 HD2 0.06 0.12 -0.03 -0.04 1.69 1.80 1hqiA11 LYS 44 HD3 0.14 -0.09 -0.11 -0.04 1.68 1.58 1hqiA11 LYS 44 HE2 0.16 0.09 0.05 -0.04 2.99 3.25 1hqiA11 LYS 44 HE3 0.11 0.04 0.01 -0.04 2.99 3.10 1hqiA11 ARG 45 H 0.03 0.44 -0.93 -0.55 8.46 7.45 1hqiA11 ARG 45 HA 0.05 0.08 1.05 -0.75 4.34 4.76 1hqiA11 ARG 45 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 1hqiA11 ARG 45 HB3 0.02 -0.01 0.01 -0.04 1.80 1.79 1hqiA11 ARG 45 HG2 0.08 0.03 -0.27 -0.04 1.67 1.46 1hqiA11 ARG 45 HG3 0.06 0.02 -0.29 -0.04 1.67 1.41 1hqiA11 ARG 45 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1hqiA11 ARG 45 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 1hqiA11 LEU 46 H -0.01 0.27 0.22 -0.55 8.37 8.30 1hqiA11 LEU 46 HA -0.03 0.13 0.84 -0.75 4.35 4.54 1hqiA11 LEU 46 HB2 -0.08 -0.08 0.04 -0.04 1.64 1.48 1hqiA11 LEU 46 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1hqiA11 LEU 46 HG 0.00 0.02 -0.13 -0.04 1.64 1.49 1hqiA11 LEU 46 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1hqiA11 LEU 46 HD23 0.02 0.04 -0.33 -0.04 0.89 0.57 1hqiA11 GLU 47 H -0.06 0.27 0.18 -0.55 8.60 8.45 1hqiA11 GLU 47 HA -0.16 -0.01 0.83 -0.75 4.29 4.19 1hqiA11 GLU 47 HB2 -0.06 0.08 -0.19 -0.04 2.09 1.87 1hqiA11 GLU 47 HB3 -0.04 -0.00 -0.01 -0.04 1.99 1.89 1hqiA11 GLU 47 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 1hqiA11 GLU 47 HG3 -0.05 0.00 -0.02 -0.04 2.34 2.23 1hqiA11 ILE 48 H -0.13 0.58 0.44 -0.55 8.25 8.60 1hqiA11 ILE 48 HA -0.02 0.11 0.86 -0.75 4.18 4.38 1hqiA11 ILE 48 HB 0.07 -0.05 -0.06 -0.04 1.89 1.81 1hqiA11 ILE 48 HG12 0.02 0.05 -0.16 -0.04 1.49 1.36 1hqiA11 ILE 48 HG13 -0.09 -0.12 -0.72 -0.04 1.21 0.24 1hqiA11 ILE 48 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 1hqiA11 ILE 48 HD13 -0.23 -0.01 -0.16 -0.04 0.88 0.44 1hqiA11 ARG 49 H 0.01 0.14 0.15 -0.55 8.46 8.21 1hqiA11 ARG 49 HA 0.03 0.17 0.96 -0.75 4.34 4.74 1hqiA11 ARG 49 HB2 0.02 0.02 0.21 -0.04 1.90 2.12 1hqiA11 ARG 49 HB3 0.01 0.11 0.10 -0.04 1.80 1.98 1hqiA11 ARG 49 HG2 0.00 0.07 0.14 -0.04 1.67 1.85 1hqiA11 ARG 49 HG3 0.01 -0.12 0.25 -0.04 1.67 1.77 1hqiA11 ARG 49 HD2 0.01 0.01 0.10 -0.04 3.22 3.29 1hqiA11 ARG 49 HD3 0.01 0.05 0.07 -0.04 3.22 3.31 1hqiA11 ARG 50 H 0.02 0.23 0.19 -0.55 8.46 8.34 1hqiA11 ARG 50 HA 0.03 0.08 0.39 -0.75 4.34 4.09 1hqiA11 ARG 50 HB2 0.02 0.02 0.11 -0.04 1.90 2.00 1hqiA11 ARG 50 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 1hqiA11 ARG 50 HG2 0.02 -0.07 0.10 -0.04 1.67 1.68 1hqiA11 ARG 50 HG3 0.01 0.08 0.07 -0.04 1.67 1.79 1hqiA11 ARG 50 HD2 0.01 0.07 0.03 -0.04 3.22 3.30 1hqiA11 ARG 50 HD3 0.02 -0.02 0.08 -0.04 3.22 3.25 1hqiA11 GLU 51 H 0.04 -0.04 -0.71 -0.55 8.60 7.34 1hqiA11 GLU 51 HA 0.04 0.08 0.28 -0.75 4.29 3.93 1hqiA11 GLU 51 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1hqiA11 GLU 51 HB3 0.09 0.04 -0.11 -0.04 1.99 1.96 1hqiA11 GLU 51 HG2 0.08 0.05 -0.06 -0.04 2.34 2.37 1hqiA11 GLU 51 HG3 0.09 -0.01 -0.14 -0.04 2.34 2.24 1hqiA11 THR 52 H 0.08 0.40 -0.64 -0.55 8.28 7.57 1hqiA11 THR 52 HA 0.05 0.01 0.43 -0.75 4.39 4.12 1hqiA11 THR 52 HB 0.05 -0.06 -0.01 -0.04 4.32 4.27 1hqiA11 THR 52 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1hqiA11 VAL 53 H 0.03 0.24 -0.05 -0.55 8.24 7.91 1hqiA11 VAL 53 HA 0.02 0.02 0.31 -0.75 4.13 3.72 1hqiA11 VAL 53 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1hqiA11 VAL 53 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1hqiA11 VAL 53 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 1hqiA11 GLU 54 H 0.03 0.22 -0.86 -0.55 8.60 7.44 1hqiA11 GLU 54 HA 0.01 0.05 0.44 -0.75 4.29 4.04 1hqiA11 GLU 54 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1hqiA11 GLU 54 HB3 0.03 0.34 0.19 -0.04 1.99 2.51 1hqiA11 GLU 54 HG2 0.02 -0.00 -0.09 -0.04 2.34 2.23 1hqiA11 GLU 54 HG3 0.02 -0.06 -0.14 -0.04 2.34 2.12 1hqiA11 GLU 55 H 0.02 0.36 0.06 -0.55 8.60 8.49 1hqiA11 GLU 55 HA 0.02 -0.01 0.39 -0.75 4.29 3.94 1hqiA11 GLU 55 HB2 -0.01 0.18 0.31 -0.04 2.09 2.53 1hqiA11 GLU 55 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 1hqiA11 GLU 55 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1hqiA11 GLU 55 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 1hqiA11 ASN 56 H 0.00 0.53 -0.07 -0.55 8.53 8.45 1hqiA11 ASN 56 HA -0.00 -0.04 0.31 -0.75 4.76 4.27 1hqiA11 ASN 56 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 1hqiA11 ASN 56 HB3 0.00 0.12 -0.05 -0.04 2.79 2.82 1hqiA11 ASN 56 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 1hqiA11 ASN 56 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.68 1hqiA11 LEU 57 H 0.01 0.31 -0.80 -0.55 8.37 7.34 1hqiA11 LEU 57 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 1hqiA11 LEU 57 HB2 0.01 -0.01 0.23 -0.04 1.64 1.83 1hqiA11 LEU 57 HB3 0.01 0.09 0.28 -0.04 1.64 1.98 1hqiA11 LEU 57 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 1hqiA11 LEU 57 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1hqiA11 LEU 57 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1hqiA11 GLY 58 H 0.02 0.39 0.08 -0.55 8.43 8.38 1hqiA11 GLY 58 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1hqiA11 GLY 58 HA3 0.03 -0.12 0.26 -0.51 4.01 3.67 1hqiA11 ARG 59 H 0.00 0.09 -1.08 -0.55 8.46 6.92 1hqiA11 ARG 59 HA -0.02 0.15 0.32 -0.75 4.34 4.05 1hqiA11 ARG 59 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 1hqiA11 ARG 59 HB3 -0.04 -0.06 0.35 -0.04 1.80 2.01 1hqiA11 ARG 59 HG2 -0.06 -0.07 0.16 -0.04 1.67 1.66 1hqiA11 ARG 59 HG3 -0.04 -0.03 0.19 -0.04 1.67 1.75 1hqiA11 ARG 59 HD2 -0.02 0.08 0.07 -0.04 3.22 3.31 1hqiA11 ARG 59 HD3 -0.03 -0.04 0.07 -0.04 3.22 3.19 1hqiA11 ALA 60 H 0.01 0.21 -0.47 -0.55 8.40 7.60 1hqiA11 ALA 60 HA 0.01 -0.13 0.09 -0.75 4.34 3.56 1hqiA11 ALA 60 HB3 -0.02 0.09 -0.06 -0.04 1.41 1.38 1hqiA11 TRP 61 H 0.14 0.03 -0.11 -0.55 7.97 7.48 1hqiA11 TRP 61 HA -0.07 -0.00 0.14 -0.75 4.62 3.93 1hqiA11 TRP 61 HB2 -0.11 0.01 0.07 -0.04 3.23 3.15 1hqiA11 TRP 61 HB3 -0.12 0.01 0.05 -0.04 3.23 3.13 1hqiA11 TRP 61 HD1 -0.11 0.02 -0.07 -0.04 7.22 7.02 1hqiA11 TRP 61 HE1 -0.19 0.02 -0.10 -0.04 10.20 9.89 1hqiA11 TRP 61 HE3 -0.10 0.02 -0.01 -0.04 7.59 7.46 1hqiA11 TRP 61 HZ2 -0.22 0.06 -0.11 -0.04 7.44 7.12 1hqiA11 TRP 61 HZ3 -0.02 0.03 -0.03 -0.04 7.13 7.08 1hqiA11 TRP 61 HH2 0.09 0.05 -0.05 -0.04 7.19 7.24 1hqiA11 ASP 62 H -0.16 0.11 -0.28 -0.55 8.40 7.52 1hqiA11 ASP 62 HA -0.47 0.09 0.79 -0.75 4.63 4.29 1hqiA11 ASP 62 HB2 -0.15 0.38 0.20 -0.04 2.71 3.11 1hqiA11 ASP 62 HB3 -0.14 -0.00 0.16 -0.04 2.70 2.67 1hqiA11 VAL 63 H -1.35 0.33 -0.47 -0.55 8.24 6.20 1hqiA11 VAL 63 HA -0.21 0.15 0.60 -0.75 4.13 3.92 1hqiA11 VAL 63 HB -0.24 0.09 -0.09 -0.04 2.12 1.84 1hqiA11 VAL 63 HG13 0.05 -0.02 0.00 -0.04 0.97 0.97 1hqiA11 VAL 63 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.85 1hqiA11 GLN 64 H -0.50 0.16 -0.51 -0.55 8.47 7.08 1hqiA11 GLN 64 HA -0.20 0.07 0.28 -0.75 4.36 3.76 1hqiA11 GLN 64 HB2 -0.17 0.02 -0.03 -0.04 2.15 1.94 1hqiA11 GLN 64 HB3 -0.13 0.04 0.03 -0.04 2.02 1.93 1hqiA11 GLN 64 HG2 -0.37 -0.01 0.03 -0.04 2.40 2.01 1hqiA11 GLN 64 HG3 -0.20 0.05 0.02 -0.04 2.39 2.22 1hqiA11 GLN 64 HE21 -1.21 -0.03 0.04 -0.04 6.97 5.73 1hqiA11 GLN 64 HE22 -1.23 0.03 -0.04 -0.04 7.69 6.41 1hqiA11 GLU 65 H -0.14 0.09 -0.71 -0.55 8.60 7.30 1hqiA11 GLU 65 HA -0.04 0.09 0.44 -0.75 4.29 4.02 1hqiA11 GLU 65 HB2 -0.07 0.04 0.10 -0.04 2.09 2.12 1hqiA11 GLU 65 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 1hqiA11 GLU 65 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 1hqiA11 GLU 65 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1hqiA11 MET 66 H -0.04 0.16 0.03 -0.55 8.47 8.07 1hqiA11 MET 66 HA 0.02 0.07 0.52 -0.75 4.52 4.38 1hqiA11 MET 66 HB2 0.01 -0.00 0.17 -0.04 2.15 2.28 1hqiA11 MET 66 HB3 0.07 -0.03 0.03 -0.04 2.03 2.05 1hqiA11 MET 66 HG2 0.04 -0.11 0.08 -0.04 2.63 2.60 1hqiA11 MET 66 HG3 0.03 0.03 0.13 -0.04 2.56 2.71 1hqiA11 MET 66 HE3 0.00 0.01 -0.07 -0.04 2.10 2.01 1hqiA11 LEU 67 H -0.01 0.27 -0.99 -0.55 8.37 7.11 1hqiA11 LEU 67 HA 0.19 -0.06 0.18 -0.75 4.35 3.91 1hqiA11 LEU 67 HB2 -0.01 -0.08 0.13 -0.04 1.64 1.64 1hqiA11 LEU 67 HB3 0.03 0.06 -0.01 -0.04 1.64 1.68 1hqiA11 LEU 67 HG 0.13 0.09 -0.00 -0.04 1.64 1.82 1hqiA11 LEU 67 HD13 0.23 -0.03 -0.05 -0.04 0.93 1.03 1hqiA11 LEU 67 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1hqiA11 VAL 68 H 0.04 0.07 -0.87 -0.55 8.24 6.94 1hqiA11 VAL 68 HA 0.04 -0.03 0.31 -0.75 4.13 3.69 1hqiA11 VAL 68 HB 0.03 -0.04 0.03 -0.04 2.12 2.10 1hqiA11 VAL 68 HG13 0.02 -0.00 0.07 -0.04 0.97 1.02 1hqiA11 VAL 68 HG23 0.04 -0.04 0.06 -0.04 0.95 0.97 1hqiA11 ASP 69 H 0.12 0.29 -0.59 -0.55 8.40 7.66 1hqiA11 ASP 69 HA 0.08 0.25 0.52 -0.75 4.63 4.72 1hqiA11 ASP 69 HB2 0.22 -0.34 -0.61 -0.04 2.71 1.94 1hqiA11 ASP 69 HB3 0.15 -0.22 -0.00 -0.04 2.70 2.59 1hqiA11 VAL 70 H 0.03 0.03 0.34 -0.55 8.24 8.09 1hqiA11 VAL 70 HA -0.09 0.21 0.61 -0.75 4.13 4.10 1hqiA11 VAL 70 HB -0.07 -0.13 -0.01 -0.04 2.12 1.87 1hqiA11 VAL 70 HG13 -0.11 0.05 0.05 -0.04 0.97 0.92 1hqiA11 VAL 70 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1hqiA11 ILE 71 H -0.30 0.18 0.22 -0.55 8.25 7.80 1hqiA11 ILE 71 HA -2.50 0.21 1.06 -0.75 4.18 2.19 1hqiA11 ILE 71 HB -0.48 -0.03 0.04 -0.04 1.89 1.38 1hqiA11 ILE 71 HG12 -0.12 0.05 0.01 -0.04 1.49 1.39 1hqiA11 ILE 71 HG13 -0.22 -0.06 0.20 -0.04 1.21 1.09 1hqiA11 ILE 71 HG23 -0.24 0.06 -0.28 -0.04 0.93 0.43 1hqiA11 ILE 71 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1hqiA11 THR 72 H -0.45 0.28 0.35 -0.55 8.28 7.91 1hqiA11 THR 72 HA -0.09 0.12 0.74 -0.75 4.39 4.40 1hqiA11 THR 72 HB -0.26 -0.18 -0.05 -0.04 4.32 3.80 1hqiA11 THR 72 HG23 0.08 0.04 0.01 -0.04 1.22 1.31 1hqiA11 ILE 73 H 0.01 0.26 0.23 -0.55 8.25 8.20 1hqiA11 ILE 73 HA -0.01 0.13 1.03 -0.75 4.18 4.57 1hqiA11 ILE 73 HB 0.05 0.04 0.01 -0.04 1.89 1.95 1hqiA11 ILE 73 HG12 0.01 -0.10 -0.32 -0.04 1.49 1.04 1hqiA11 ILE 73 HG13 0.06 0.04 -0.10 -0.04 1.21 1.17 1hqiA11 ILE 73 HG23 0.06 -0.06 0.09 -0.04 0.93 0.98 1hqiA11 ILE 73 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.84 1hqiA11 GLY 74 H 0.07 -0.04 0.29 -0.55 8.43 8.20 1hqiA11 GLY 74 HA2 0.18 0.08 0.54 -0.51 4.01 4.30 1hqiA11 GLY 74 HA3 0.25 0.01 0.52 -0.51 4.01 4.28 1hqiA11 GLY 75 H 0.12 0.01 0.10 -0.55 8.43 8.11 1hqiA11 GLY 75 HA2 0.37 0.24 0.88 -0.51 4.01 5.00 1hqiA11 GLY 75 HA3 0.17 -0.12 0.50 -0.51 4.01 4.05 1hqiA11 ASN 76 H 0.09 0.13 0.19 -0.55 8.53 8.40 1hqiA11 ASN 76 HA 0.04 0.10 0.39 -0.75 4.76 4.54 1hqiA11 ASN 76 HB2 0.03 0.37 -0.57 -0.04 2.88 2.67 1hqiA11 ASN 76 HB3 0.03 -0.20 0.01 -0.04 2.79 2.59 1hqiA11 ASN 76 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.94 1hqiA11 ASN 76 HD22 -0.01 0.23 0.19 -0.04 7.74 8.11 1hqiA11 VAL 77 H 0.05 0.14 -0.01 -0.55 8.24 7.87 1hqiA11 VAL 77 HA 0.19 0.04 0.45 -0.75 4.13 4.05 1hqiA11 VAL 77 HB 0.11 0.24 0.07 -0.04 2.12 2.51 1hqiA11 VAL 77 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.97 1hqiA11 VAL 77 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 1hqiA11 ASP 78 H 0.08 0.36 0.28 -0.55 8.40 8.57 1hqiA11 ASP 78 HA 0.08 0.19 1.01 -0.75 4.63 5.16 1hqiA11 ASP 78 HB2 0.01 -0.02 -0.05 -0.04 2.71 2.61 1hqiA11 ASP 78 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1hqiA11 GLU 79 H 0.10 0.26 0.18 -0.55 8.60 8.59 1hqiA11 GLU 79 HA 0.22 0.05 0.88 -0.75 4.29 4.69 1hqiA11 GLU 79 HB2 0.14 -0.02 -0.14 -0.04 2.09 2.03 1hqiA11 GLU 79 HB3 0.08 0.09 -0.09 -0.04 1.99 2.03 1hqiA11 GLU 79 HG2 0.22 -0.00 0.09 -0.04 2.34 2.61 1hqiA11 GLU 79 HG3 0.08 -0.04 -0.04 -0.04 2.34 2.29 1hqiA11 ASP 80 H 0.10 0.13 -0.14 -0.55 8.40 7.94 1hqiA11 ASP 80 HA 0.04 0.26 0.85 -0.75 4.63 5.02 1hqiA11 ASP 80 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1hqiA11 ASP 80 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 1hqiA11 ASP 81 H 0.04 -0.07 0.11 -0.55 8.40 7.94 1hqiA11 ASP 81 HA 0.03 0.30 0.90 -0.75 4.63 5.10 1hqiA11 ASP 81 HB2 0.02 -0.14 0.17 -0.04 2.71 2.73 1hqiA11 ASP 81 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1hqiA11 ASP 82 H 0.04 -0.19 0.20 -0.55 8.40 7.90 1hqiA11 ASP 82 HA 0.03 0.28 0.89 -0.75 4.63 5.08 1hqiA11 ASP 82 HB2 0.02 -0.08 0.05 -0.04 2.71 2.67 1hqiA11 ASP 82 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.61 1hqiA11 ARG 83 H 0.05 -0.15 0.19 -0.55 8.46 7.99 1hqiA11 ARG 83 HA 0.08 0.19 0.41 -0.75 4.34 4.26 1hqiA11 ARG 83 HB2 0.04 -0.12 0.16 -0.04 1.90 1.94 1hqiA11 ARG 83 HB3 0.05 0.11 0.27 -0.04 1.80 2.18 1hqiA11 ARG 83 HG2 0.02 0.04 0.11 -0.04 1.67 1.81 1hqiA11 ARG 83 HG3 0.04 -0.09 0.07 -0.04 1.67 1.65 1hqiA11 ARG 83 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 1hqiA11 ARG 83 HD3 0.03 -0.05 0.12 -0.04 3.22 3.27 1hqiA11 PHE 84 H 0.10 0.53 0.41 -0.55 8.34 8.82 1hqiA11 PHE 84 HA 0.01 0.06 0.65 -0.75 4.62 4.58 1hqiA11 PHE 84 HB2 0.02 0.17 -0.08 -0.04 3.15 3.22 1hqiA11 PHE 84 HB3 0.01 -0.11 -0.06 -0.04 3.06 2.86 1hqiA11 PHE 84 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1hqiA11 PHE 84 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 1hqiA11 PHE 84 HZ -0.01 0.01 -0.13 -0.04 7.32 7.15 1hqiA11 VAL 85 H -0.40 0.56 0.31 -0.55 8.24 8.16 1hqiA11 VAL 85 HA -0.52 -0.04 0.81 -0.75 4.13 3.63 1hqiA11 VAL 85 HB -0.14 -0.02 -0.10 -0.04 2.12 1.82 1hqiA11 VAL 85 HG13 -0.08 0.07 -0.01 -0.04 0.97 0.90 1hqiA11 VAL 85 HG23 -0.12 -0.00 0.09 -0.04 0.95 0.87 1hqiA11 LEU 86 H -0.32 0.37 0.05 -0.55 8.37 7.92 1hqiA11 LEU 86 HA -0.10 -0.01 0.75 -0.75 4.35 4.23 1hqiA11 LEU 86 HB2 -0.20 0.01 -0.24 -0.04 1.64 1.17 1hqiA11 LEU 86 HB3 -0.12 -0.03 -0.03 -0.04 1.64 1.41 1hqiA11 LEU 86 HG 0.09 0.05 -0.08 -0.04 1.64 1.66 1hqiA11 LEU 86 HD13 0.04 0.00 -0.27 -0.04 0.93 0.66 1hqiA11 LEU 86 HD23 0.05 -0.13 -0.29 -0.04 0.89 0.48 1hqiA11 GLU 87 H 0.01 0.08 -0.05 -0.55 8.60 8.09 1hqiA11 GLU 87 HA 0.04 -0.06 0.65 -0.75 4.29 4.17 1hqiA11 GLU 87 HB2 0.06 -0.06 0.14 -0.04 2.09 2.18 1hqiA11 GLU 87 HB3 0.07 0.26 0.42 -0.04 1.99 2.70 1hqiA11 GLU 87 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 1hqiA11 GLU 87 HG3 -0.03 0.06 -0.59 -0.04 2.34 1.73 1hqiA11 TRP 88 H 0.22 0.16 0.21 -0.55 7.97 8.01 1hqiA11 TRP 88 HA 0.01 0.09 0.77 -0.75 4.62 4.74 1hqiA11 TRP 88 HB2 0.01 -0.11 0.15 -0.04 3.23 3.24 1hqiA11 TRP 88 HB3 0.00 -0.09 0.28 -0.04 3.23 3.38 1hqiA11 TRP 88 HD1 0.02 -0.02 0.06 -0.04 7.22 7.24 1hqiA11 TRP 88 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.12 1hqiA11 TRP 88 HE3 0.00 -0.02 0.05 -0.04 7.59 7.57 1hqiA11 TRP 88 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.35 1hqiA11 TRP 88 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.11 1hqiA11 TRP 88 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1hqiA11 LYS 89 H -0.40 0.03 0.12 -0.55 8.42 7.62 1hqiA11 LYS 89 HA -0.58 -0.04 0.38 -0.75 4.32 3.32 1hqiA11 LYS 89 HB2 -0.09 0.46 0.08 -0.04 1.87 2.29 1hqiA11 LYS 89 HB3 -0.16 -0.05 0.11 -0.04 1.79 1.64 1hqiA11 LYS 89 HG2 -0.12 -0.06 -0.13 -0.04 1.46 1.11 1hqiA11 LYS 89 HG3 -0.03 -0.09 -0.44 -0.04 1.46 0.86 1hqiA11 LYS 89 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.50 1hqiA11 LYS 89 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.59 1hqiA11 LYS 89 HE2 -0.10 0.03 0.01 -0.04 2.99 2.89 1hqiA11 LYS 89 HE3 -0.15 -0.01 0.03 -0.04 2.99 2.82 1hqiA11 ASN 90 H -0.36 0.06 0.07 -0.55 8.53 7.75 1hqiA11 ASN 90 HA -0.15 0.12 0.24 -0.75 4.76 4.22 1hqiA11 ASN 90 HB2 -0.20 -0.04 0.10 -0.04 2.88 2.70 1hqiA11 ASN 90 HB3 -0.09 0.00 0.08 -0.04 2.79 2.74 1hqiA11 ASN 90 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 1hqiA11 ASN 90 HD22 0.00 0.01 0.02 -0.04 7.74 7.72