============================================================================= 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 5.498 4.558 7.551 -99.200 -91.000 PHE 9 1.000 6.443 -3.459 1.549 -99.200 -91.000 TYR 17 0.840 14.603 -6.130 -8.227 -99.200 -91.000 HIS 28 0.900 6.585 13.348 -5.106 -99.200 -91.000 HIS 33 0.900 17.897 1.014 6.125 -99.200 -91.000 HIS 34 0.900 20.450 -0.322 1.114 -99.200 -91.000 TRP 61 1.040 -4.562 -7.003 0.641 -99.200 -91.000 TRP6 61 1.020 -4.412 -6.795 3.024 -99.200 -91.000 PHE 84 1.000 -13.271 1.425 4.206 -99.200 -91.000 TRP 88 1.040 -1.322 11.838 5.009 -99.200 -91.000 TRP6 88 1.020 -0.807 14.171 5.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqiA12 MET 1 HA -0.01 -0.11 0.19 -0.75 4.52 3.83 1hqiA12 MET 1 HB2 -0.05 0.03 -0.02 -0.04 2.15 2.06 1hqiA12 MET 1 HB3 -0.11 -0.02 0.02 -0.04 2.03 1.87 1hqiA12 MET 1 HG2 -0.11 0.03 0.03 -0.04 2.63 2.54 1hqiA12 MET 1 HG3 -0.04 -0.04 0.06 -0.04 2.56 2.50 1hqiA12 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1hqiA12 SER 2 H -0.01 0.01 0.10 -0.55 8.46 8.01 1hqiA12 SER 2 HA -0.00 0.09 0.38 -0.75 4.49 4.20 1hqiA12 SER 2 HB2 0.06 -0.02 0.13 -0.04 3.95 4.08 1hqiA12 SER 2 HB3 0.04 0.27 -0.35 -0.04 3.93 3.86 1hqiA12 SER 3 H 0.08 -0.00 0.14 -0.55 8.46 8.13 1hqiA12 SER 3 HA 0.32 0.17 0.59 -0.75 4.49 4.82 1hqiA12 SER 3 HB2 0.19 0.01 0.16 -0.04 3.95 4.27 1hqiA12 SER 3 HB3 0.59 -0.14 0.15 -0.04 3.93 4.49 1hqiA12 LEU 4 H -1.39 0.26 0.27 -0.55 8.37 6.97 1hqiA12 LEU 4 HA -0.26 -0.07 0.53 -0.75 4.35 3.80 1hqiA12 LEU 4 HB2 -0.35 0.09 0.15 -0.04 1.64 1.50 1hqiA12 LEU 4 HB3 -0.31 0.11 0.10 -0.04 1.64 1.51 1hqiA12 LEU 4 HG -1.09 -0.10 0.02 -0.04 1.64 0.43 1hqiA12 LEU 4 HD13 -1.17 0.00 -0.08 -0.04 0.93 -0.35 1hqiA12 LEU 4 HD23 -0.30 0.02 -0.01 -0.04 0.89 0.57 1hqiA12 VAL 5 H -0.16 0.00 -0.10 -0.55 8.24 7.43 1hqiA12 VAL 5 HA 0.03 0.46 0.95 -0.75 4.13 4.82 1hqiA12 VAL 5 HB -0.01 -0.01 -0.12 -0.04 2.12 1.94 1hqiA12 VAL 5 HG13 0.09 0.10 -0.23 -0.04 0.97 0.90 1hqiA12 VAL 5 HG23 0.07 -0.06 -0.21 -0.04 0.95 0.70 1hqiA12 TYR 6 H 0.15 0.19 0.17 -0.55 8.29 8.25 1hqiA12 TYR 6 HA -0.03 0.22 0.91 -0.75 4.56 4.91 1hqiA12 TYR 6 HB2 -0.03 0.06 -0.04 -0.04 3.06 3.01 1hqiA12 TYR 6 HB3 0.03 -0.03 0.04 -0.04 2.98 2.98 1hqiA12 TYR 6 HD2 0.00 0.03 -0.23 -0.04 7.15 6.91 1hqiA12 TYR 6 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 1hqiA12 ILE 7 H -0.67 0.67 0.15 -0.55 8.25 7.85 1hqiA12 ILE 7 HA -0.24 0.05 0.06 -0.75 4.18 3.30 1hqiA12 ILE 7 HB -0.01 0.19 0.15 -0.04 1.89 2.18 1hqiA12 ILE 7 HG12 -0.11 -0.05 -0.27 -0.04 1.49 1.02 1hqiA12 ILE 7 HG13 0.13 0.02 -0.40 -0.04 1.21 0.92 1hqiA12 ILE 7 HG23 -0.05 -0.07 -0.39 -0.04 0.93 0.38 1hqiA12 ILE 7 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.65 1hqiA12 ALA 8 H -0.00 0.22 0.22 -0.55 8.40 8.29 1hqiA12 ALA 8 HA -0.30 0.19 0.65 -0.75 4.34 4.13 1hqiA12 ALA 8 HB3 -0.15 -0.00 -0.08 -0.04 1.41 1.14 1hqiA12 PHE 9 H -0.92 0.59 0.25 -0.55 8.34 7.70 1hqiA12 PHE 9 HA 0.02 0.09 0.20 -0.75 4.62 4.18 1hqiA12 PHE 9 HB2 0.03 -0.15 0.11 -0.04 3.15 3.10 1hqiA12 PHE 9 HB3 0.03 0.00 0.16 -0.04 3.06 3.21 1hqiA12 PHE 9 HD2 -0.01 -0.13 -0.30 -0.04 7.28 6.80 1hqiA12 PHE 9 HE2 -0.03 -0.03 -0.18 -0.04 7.38 7.10 1hqiA12 PHE 9 HZ -0.03 0.03 -0.14 -0.04 7.32 7.15 1hqiA12 GLN 10 H 0.25 0.41 0.02 -0.55 8.47 8.60 1hqiA12 GLN 10 HA 0.02 0.27 0.71 -0.75 4.36 4.61 1hqiA12 GLN 10 HB2 0.04 -0.00 -0.26 -0.04 2.15 1.88 1hqiA12 GLN 10 HB3 0.06 -0.10 0.23 -0.04 2.02 2.17 1hqiA12 GLN 10 HG2 0.00 0.29 -0.57 -0.04 2.40 2.09 1hqiA12 GLN 10 HG3 0.02 -0.09 -0.14 -0.04 2.39 2.14 1hqiA12 GLN 10 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 1hqiA12 GLN 10 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.60 1hqiA12 ASP 11 H 0.14 0.20 0.08 -0.55 8.40 8.27 1hqiA12 ASP 11 HA 0.09 0.22 0.89 -0.75 4.63 5.08 1hqiA12 ASP 11 HB2 0.15 -0.08 -0.03 -0.04 2.71 2.71 1hqiA12 ASP 11 HB3 0.09 -0.15 0.18 -0.04 2.70 2.78 1hqiA12 ASN 12 H 0.06 0.02 0.14 -0.55 8.53 8.20 1hqiA12 ASN 12 HA 0.03 0.21 0.50 -0.75 4.76 4.75 1hqiA12 ASN 12 HB2 0.02 0.11 0.18 -0.04 2.88 3.15 1hqiA12 ASN 12 HB3 0.03 -0.26 0.32 -0.04 2.79 2.84 1hqiA12 ASN 12 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 1hqiA12 ASN 12 HD22 0.00 0.10 0.03 -0.04 7.74 7.82 1hqiA12 ASP 13 H 0.03 -0.03 0.21 -0.55 8.40 8.06 1hqiA12 ASP 13 HA 0.07 0.27 0.66 -0.75 4.63 4.87 1hqiA12 ASP 13 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 1hqiA12 ASP 13 HB3 0.01 0.15 -0.07 -0.04 2.70 2.76 1hqiA12 ASN 14 H 0.05 -0.12 0.18 -0.55 8.53 8.10 1hqiA12 ASN 14 HA 0.06 0.31 0.89 -0.75 4.76 5.27 1hqiA12 ASN 14 HB2 0.02 0.05 0.09 -0.04 2.88 2.99 1hqiA12 ASN 14 HB3 0.04 -0.08 0.19 -0.04 2.79 2.89 1hqiA12 ASN 14 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 1hqiA12 ASN 14 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 1hqiA12 ALA 15 H 0.06 0.04 0.15 -0.55 8.40 8.11 1hqiA12 ALA 15 HA 0.06 0.14 0.42 -0.75 4.34 4.21 1hqiA12 ALA 15 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 1hqiA12 ARG 16 H 0.13 -0.03 -0.38 -0.55 8.46 7.64 1hqiA12 ARG 16 HA 0.27 0.11 0.31 -0.75 4.34 4.28 1hqiA12 ARG 16 HB2 0.13 0.12 -0.07 -0.04 1.90 2.04 1hqiA12 ARG 16 HB3 0.16 -0.08 -0.11 -0.04 1.80 1.73 1hqiA12 ARG 16 HG2 0.13 -0.31 -0.31 -0.04 1.67 1.14 1hqiA12 ARG 16 HG3 0.16 0.09 -0.48 -0.04 1.67 1.40 1hqiA12 ARG 16 HD2 0.06 0.08 -0.08 -0.04 3.22 3.24 1hqiA12 ARG 16 HD3 0.08 0.07 0.05 -0.04 3.22 3.37 1hqiA12 TYR 17 H 0.21 0.01 -0.68 -0.55 8.29 7.28 1hqiA12 TYR 17 HA 0.03 0.08 0.35 -0.75 4.56 4.27 1hqiA12 TYR 17 HB2 0.03 0.25 0.14 -0.04 3.06 3.44 1hqiA12 TYR 17 HB3 0.02 0.04 0.10 -0.04 2.98 3.10 1hqiA12 TYR 17 HD2 0.02 -0.00 -0.04 -0.04 7.15 7.09 1hqiA12 TYR 17 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1hqiA12 VAL 18 H 0.15 0.44 -0.21 -0.55 8.24 8.08 1hqiA12 VAL 18 HA 0.03 0.03 0.39 -0.75 4.13 3.83 1hqiA12 VAL 18 HB 0.05 0.10 0.19 -0.04 2.12 2.42 1hqiA12 VAL 18 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1hqiA12 VAL 18 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 1hqiA12 VAL 19 H 0.06 0.45 -0.15 -0.55 8.24 8.04 1hqiA12 VAL 19 HA 0.01 -0.01 0.37 -0.75 4.13 3.75 1hqiA12 VAL 19 HB 0.16 0.09 0.06 -0.04 2.12 2.39 1hqiA12 VAL 19 HG13 0.14 -0.00 -0.07 -0.04 0.97 0.99 1hqiA12 VAL 19 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.88 1hqiA12 GLU 20 H -0.03 0.28 -0.70 -0.55 8.60 7.60 1hqiA12 GLU 20 HA -0.05 0.03 0.44 -0.75 4.29 3.95 1hqiA12 GLU 20 HB2 -0.08 0.01 0.08 -0.04 2.09 2.06 1hqiA12 GLU 20 HB3 -0.34 0.20 0.26 -0.04 1.99 2.06 1hqiA12 GLU 20 HG2 -0.12 -0.03 -0.02 -0.04 2.34 2.13 1hqiA12 GLU 20 HG3 -0.11 -0.03 -0.02 -0.04 2.34 2.15 1hqiA12 ALA 21 H -0.20 0.53 0.01 -0.55 8.40 8.19 1hqiA12 ALA 21 HA -0.12 0.03 0.40 -0.75 4.34 3.89 1hqiA12 ALA 21 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 1hqiA12 ILE 22 H -0.05 0.41 -0.26 -0.55 8.25 7.80 1hqiA12 ILE 22 HA -0.02 0.00 0.39 -0.75 4.18 3.79 1hqiA12 ILE 22 HB -0.01 0.11 0.14 -0.04 1.89 2.08 1hqiA12 ILE 22 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.40 1hqiA12 ILE 22 HG13 -0.02 0.15 0.05 -0.04 1.21 1.35 1hqiA12 ILE 22 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1hqiA12 ILE 22 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1hqiA12 ILE 23 H -0.02 0.52 -0.17 -0.55 8.25 8.02 1hqiA12 ILE 23 HA -0.01 -0.08 0.41 -0.75 4.18 3.74 1hqiA12 ILE 23 HB -0.03 0.11 0.23 -0.04 1.89 2.16 1hqiA12 ILE 23 HG12 -0.00 -0.09 0.08 -0.04 1.49 1.44 1hqiA12 ILE 23 HG13 0.01 0.11 0.13 -0.04 1.21 1.42 1hqiA12 ILE 23 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1hqiA12 ILE 23 HD13 -0.00 -0.04 0.02 -0.04 0.88 0.82 1hqiA12 GLN 24 H -0.04 0.38 -0.17 -0.55 8.47 8.09 1hqiA12 GLN 24 HA -0.02 0.07 0.34 -0.75 4.36 3.99 1hqiA12 GLN 24 HB2 -0.05 0.05 0.14 -0.04 2.15 2.26 1hqiA12 GLN 24 HB3 -0.03 -0.05 -0.07 -0.04 2.02 1.83 1hqiA12 GLN 24 HG2 -0.04 -0.08 -0.00 -0.04 2.40 2.24 1hqiA12 GLN 24 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.33 1hqiA12 GLN 24 HE21 -0.07 0.01 -0.01 -0.04 6.97 6.86 1hqiA12 GLN 24 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.54 1hqiA12 ASP 25 H -0.02 0.32 -0.52 -0.55 8.40 7.63 1hqiA12 ASP 25 HA -0.01 -0.11 0.33 -0.75 4.63 4.08 1hqiA12 ASP 25 HB2 -0.02 0.02 0.29 -0.04 2.71 2.96 1hqiA12 ASP 25 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 1hqiA12 ASN 26 H -0.01 0.46 -0.31 -0.55 8.53 8.13 1hqiA12 ASN 26 HA 0.01 0.10 0.81 -0.75 4.76 4.92 1hqiA12 ASN 26 HB2 0.01 -0.03 0.22 -0.04 2.88 3.04 1hqiA12 ASN 26 HB3 0.02 -0.07 0.09 -0.04 2.79 2.78 1hqiA12 ASN 26 HD21 -0.01 0.20 0.14 -0.04 7.03 7.32 1hqiA12 ASN 26 HD22 -0.01 -0.10 -0.01 -0.04 7.74 7.57 1hqiA12 PRO 27 HA -0.00 0.21 0.54 -0.51 4.44 4.68 1hqiA12 PRO 27 HB2 0.01 -0.04 0.26 -0.04 2.28 2.47 1hqiA12 PRO 27 HB3 -0.00 0.02 0.14 -0.04 2.02 2.13 1hqiA12 PRO 27 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 1hqiA12 PRO 27 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1hqiA12 PRO 27 HD2 0.02 -0.01 0.23 -0.04 3.68 3.87 1hqiA12 PRO 27 HD3 0.01 0.46 0.27 -0.04 3.65 4.35 1hqiA12 HIS 28 H 0.06 0.39 -0.66 -0.55 8.41 7.65 1hqiA12 HIS 28 HA -0.03 0.11 0.59 -0.75 4.63 4.55 1hqiA12 HIS 28 HB2 -0.02 0.02 -0.38 -0.04 3.26 2.84 1hqiA12 HIS 28 HB3 -0.03 -0.09 -0.06 -0.04 3.20 2.98 1hqiA12 HIS 28 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 1hqiA12 HIS 28 HE1 -0.05 -0.02 -0.07 -0.04 7.75 7.56 1hqiA12 ALA 29 H 0.09 -0.00 0.05 -0.55 8.40 8.00 1hqiA12 ALA 29 HA 0.06 -0.09 0.32 -0.75 4.34 3.87 1hqiA12 ALA 29 HB3 0.01 0.06 0.17 -0.04 1.41 1.60 1hqiA12 VAL 30 H 0.00 -0.03 0.14 -0.55 8.24 7.80 1hqiA12 VAL 30 HA -0.03 0.16 0.53 -0.75 4.13 4.04 1hqiA12 VAL 30 HB -0.01 -0.01 0.13 -0.04 2.12 2.18 1hqiA12 VAL 30 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.88 1hqiA12 VAL 30 HG23 -0.03 0.03 0.08 -0.04 0.95 0.99 1hqiA12 VAL 31 H -0.04 0.07 0.10 -0.55 8.24 7.82 1hqiA12 VAL 31 HA -0.04 0.22 0.89 -0.75 4.13 4.45 1hqiA12 VAL 31 HB -0.07 -0.17 0.19 -0.04 2.12 2.03 1hqiA12 VAL 31 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 1hqiA12 VAL 31 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 1hqiA12 GLN 32 H -0.08 0.07 0.09 -0.55 8.47 8.01 1hqiA12 GLN 32 HA -0.09 0.24 0.83 -0.75 4.36 4.59 1hqiA12 GLN 32 HB2 -0.09 0.08 0.09 -0.04 2.15 2.19 1hqiA12 GLN 32 HB3 -0.16 -0.44 0.28 -0.04 2.02 1.66 1hqiA12 GLN 32 HG2 -0.23 -0.05 -0.17 -0.04 2.40 1.92 1hqiA12 GLN 32 HG3 -0.10 0.03 -0.33 -0.04 2.39 1.95 1hqiA12 GLN 32 HE21 -0.04 0.04 -0.02 -0.04 6.97 6.90 1hqiA12 GLN 32 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 1hqiA12 HIS 33 H -0.00 0.01 0.15 -0.55 8.41 8.03 1hqiA12 HIS 33 HA -0.10 0.20 0.81 -0.75 4.63 4.78 1hqiA12 HIS 33 HB2 -0.04 -0.02 0.02 -0.04 3.26 3.18 1hqiA12 HIS 33 HB3 -0.03 0.05 0.15 -0.04 3.20 3.32 1hqiA12 HIS 33 HD2 0.02 -0.03 0.01 -0.04 6.97 6.92 1hqiA12 HIS 33 HE1 0.10 -0.00 -0.05 -0.04 7.75 7.75 1hqiA12 HIS 34 H -0.23 0.15 0.09 -0.55 8.41 7.86 1hqiA12 HIS 34 HA -0.10 0.07 0.56 -0.75 4.63 4.41 1hqiA12 HIS 34 HB2 -0.63 -0.10 -0.19 -0.04 3.26 2.29 1hqiA12 HIS 34 HB3 -0.26 -0.04 0.04 -0.04 3.20 2.89 1hqiA12 HIS 34 HD2 0.05 -0.06 -0.03 -0.04 6.97 6.89 1hqiA12 HIS 34 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1hqiA12 PRO 35 HA -0.06 0.07 0.36 -0.51 4.44 4.30 1hqiA12 PRO 35 HB2 -0.04 -0.09 0.11 -0.04 2.28 2.21 1hqiA12 PRO 35 HB3 -0.06 0.05 0.19 -0.04 2.02 2.15 1hqiA12 PRO 35 HG2 -0.11 0.02 0.08 -0.04 2.03 1.98 1hqiA12 PRO 35 HG3 -0.14 0.07 0.10 -0.04 2.03 2.02 1hqiA12 PRO 35 HD2 -1.01 -0.09 0.22 -0.04 3.68 2.75 1hqiA12 PRO 35 HD3 -0.53 0.16 0.17 -0.04 3.65 3.41 1hqiA12 ALA 36 H -0.02 0.06 0.19 -0.55 8.40 8.08 1hqiA12 ALA 36 HA 0.00 0.13 0.41 -0.75 4.34 4.13 1hqiA12 ALA 36 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1hqiA12 MET 37 H -0.01 -0.13 -0.49 -0.55 8.47 7.29 1hqiA12 MET 37 HA -0.03 0.07 0.48 -0.75 4.52 4.30 1hqiA12 MET 37 HB2 0.03 -0.08 0.02 -0.04 2.15 2.08 1hqiA12 MET 37 HB3 0.02 -0.00 -0.05 -0.04 2.03 1.95 1hqiA12 MET 37 HG2 0.02 0.06 -0.01 -0.04 2.63 2.65 1hqiA12 MET 37 HG3 0.02 -0.06 0.00 -0.04 2.56 2.48 1hqiA12 MET 37 HE3 0.06 -0.01 -0.00 -0.04 2.10 2.10 1hqiA12 ILE 38 H -0.16 0.49 0.26 -0.55 8.25 8.29 1hqiA12 ILE 38 HA -0.13 -0.15 0.84 -0.75 4.18 3.98 1hqiA12 ILE 38 HB -0.31 0.02 0.02 -0.04 1.89 1.58 1hqiA12 ILE 38 HG12 -0.36 0.29 0.01 -0.04 1.49 1.38 1hqiA12 ILE 38 HG13 -1.47 -0.15 0.09 -0.04 1.21 -0.36 1hqiA12 ILE 38 HG23 -0.07 0.05 -0.34 -0.04 0.93 0.53 1hqiA12 ILE 38 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1hqiA12 ARG 39 H -0.11 -0.10 0.19 -0.55 8.46 7.89 1hqiA12 ARG 39 HA -0.25 0.07 0.85 -0.75 4.34 4.25 1hqiA12 ARG 39 HB2 -0.05 0.05 0.04 -0.04 1.90 1.90 1hqiA12 ARG 39 HB3 -0.05 0.05 0.16 -0.04 1.80 1.92 1hqiA12 ARG 39 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 1hqiA12 ARG 39 HG3 -0.00 -0.11 -0.04 -0.04 1.67 1.48 1hqiA12 ARG 39 HD2 0.08 0.06 -0.03 -0.04 3.22 3.29 1hqiA12 ARG 39 HD3 0.12 0.01 -0.05 -0.04 3.22 3.26 1hqiA12 ILE 40 H -0.30 0.35 0.41 -0.55 8.25 8.16 1hqiA12 ILE 40 HA -0.08 0.30 0.46 -0.75 4.18 4.10 1hqiA12 ILE 40 HB -0.03 -0.05 -0.20 -0.04 1.89 1.57 1hqiA12 ILE 40 HG12 -0.06 0.10 -0.07 -0.04 1.49 1.42 1hqiA12 ILE 40 HG13 -0.23 -0.06 -0.83 -0.04 1.21 0.05 1hqiA12 ILE 40 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1hqiA12 ILE 40 HD13 0.30 -0.04 -0.16 -0.04 0.88 0.94 1hqiA12 GLU 41 H -0.04 0.26 0.17 -0.55 8.60 8.44 1hqiA12 GLU 41 HA -0.04 0.16 0.85 -0.75 4.29 4.51 1hqiA12 GLU 41 HB2 -0.01 -0.03 -0.11 -0.04 2.09 1.90 1hqiA12 GLU 41 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 1hqiA12 GLU 41 HG2 -0.04 -0.03 0.10 -0.04 2.34 2.33 1hqiA12 GLU 41 HG3 -0.06 0.13 0.38 -0.04 2.34 2.75 1hqiA12 ALA 42 H -0.07 0.54 0.32 -0.55 8.40 8.64 1hqiA12 ALA 42 HA -0.04 0.23 0.81 -0.75 4.34 4.59 1hqiA12 ALA 42 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 1hqiA12 GLU 43 H -0.07 0.23 0.08 -0.55 8.60 8.29 1hqiA12 GLU 43 HA -0.17 0.27 1.21 -0.75 4.29 4.85 1hqiA12 GLU 43 HB2 -0.21 -0.03 0.15 -0.04 2.09 1.96 1hqiA12 GLU 43 HB3 -0.26 0.07 -0.05 -0.04 1.99 1.71 1hqiA12 GLU 43 HG2 -0.10 -0.03 0.17 -0.04 2.34 2.34 1hqiA12 GLU 43 HG3 -0.20 0.02 0.06 -0.04 2.34 2.18 1hqiA12 LYS 44 H -0.04 -0.08 -0.88 -0.55 8.42 6.86 1hqiA12 LYS 44 HA 0.22 -0.17 0.28 -0.75 4.32 3.89 1hqiA12 LYS 44 HB2 0.08 -0.09 0.20 -0.04 1.87 2.02 1hqiA12 LYS 44 HB3 0.02 0.05 -0.31 -0.04 1.79 1.50 1hqiA12 LYS 44 HG2 0.00 0.06 -0.13 -0.04 1.46 1.34 1hqiA12 LYS 44 HG3 0.03 -0.09 0.05 -0.04 1.46 1.41 1hqiA12 LYS 44 HD2 0.00 -0.06 0.04 -0.04 1.69 1.64 1hqiA12 LYS 44 HD3 -0.02 -0.05 0.07 -0.04 1.68 1.64 1hqiA12 LYS 44 HE2 -0.02 -0.09 -0.02 -0.04 2.99 2.82 1hqiA12 LYS 44 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1hqiA12 ARG 45 H 0.09 0.25 0.27 -0.55 8.46 8.51 1hqiA12 ARG 45 HA 0.02 0.17 0.35 -0.75 4.34 4.12 1hqiA12 ARG 45 HB2 0.10 -0.23 -0.53 -0.04 1.90 1.21 1hqiA12 ARG 45 HB3 0.03 0.25 0.24 -0.04 1.80 2.28 1hqiA12 ARG 45 HG2 0.01 0.26 0.28 -0.04 1.67 2.18 1hqiA12 ARG 45 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.55 1hqiA12 ARG 45 HD2 -0.03 0.10 0.16 -0.04 3.22 3.41 1hqiA12 ARG 45 HD3 -0.02 -0.01 0.13 -0.04 3.22 3.28 1hqiA12 LEU 46 H -0.00 0.36 0.37 -0.55 8.37 8.56 1hqiA12 LEU 46 HA 0.02 -0.20 -0.49 -0.75 4.35 2.92 1hqiA12 LEU 46 HB2 0.01 0.02 -0.35 -0.04 1.64 1.28 1hqiA12 LEU 46 HB3 0.01 -0.16 0.20 -0.04 1.64 1.65 1hqiA12 LEU 46 HG 0.02 0.07 0.23 -0.04 1.64 1.93 1hqiA12 LEU 46 HD13 0.02 -0.02 0.06 -0.04 0.93 0.94 1hqiA12 LEU 46 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1hqiA12 GLU 47 H 0.01 0.30 0.24 -0.55 8.60 8.61 1hqiA12 GLU 47 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1hqiA12 GLU 47 HB2 -0.05 -0.07 -0.13 -0.04 2.09 1.81 1hqiA12 GLU 47 HB3 -0.01 0.42 0.37 -0.04 1.99 2.72 1hqiA12 GLU 47 HG2 -0.05 -0.16 0.22 -0.04 2.34 2.31 1hqiA12 GLU 47 HG3 -0.06 0.12 0.29 -0.04 2.34 2.64 1hqiA12 ILE 48 H 0.02 0.27 0.35 -0.55 8.25 8.34 1hqiA12 ILE 48 HA 0.07 0.01 0.10 -0.75 4.18 3.60 1hqiA12 ILE 48 HB 0.02 0.28 -0.29 -0.04 1.89 1.87 1hqiA12 ILE 48 HG12 0.02 -0.13 0.19 -0.04 1.49 1.54 1hqiA12 ILE 48 HG13 0.04 -0.01 0.17 -0.04 1.21 1.37 1hqiA12 ILE 48 HG23 0.02 -0.06 -0.00 -0.04 0.93 0.85 1hqiA12 ILE 48 HD13 0.02 0.05 0.08 -0.04 0.88 0.98 1hqiA12 ARG 49 H 0.04 0.20 0.24 -0.55 8.46 8.39 1hqiA12 ARG 49 HA 0.08 0.28 0.82 -0.75 4.34 4.76 1hqiA12 ARG 49 HB2 0.03 -0.11 0.20 -0.04 1.90 1.98 1hqiA12 ARG 49 HB3 0.03 0.06 0.11 -0.04 1.80 1.96 1hqiA12 ARG 49 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 1hqiA12 ARG 49 HG3 0.04 0.13 -0.14 -0.04 1.67 1.66 1hqiA12 ARG 49 HD2 0.02 0.06 -0.07 -0.04 3.22 3.18 1hqiA12 ARG 49 HD3 0.02 -0.05 0.01 -0.04 3.22 3.15 1hqiA12 ARG 50 H 0.02 0.07 0.13 -0.55 8.46 8.13 1hqiA12 ARG 50 HA 0.02 0.12 0.43 -0.75 4.34 4.16 1hqiA12 ARG 50 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1hqiA12 ARG 50 HB3 0.01 0.02 0.01 -0.04 1.80 1.81 1hqiA12 ARG 50 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 1hqiA12 ARG 50 HG3 0.01 -0.03 0.10 -0.04 1.67 1.72 1hqiA12 ARG 50 HD2 0.01 0.02 0.03 -0.04 3.22 3.25 1hqiA12 ARG 50 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1hqiA12 GLU 51 H 0.02 0.01 -0.46 -0.55 8.60 7.62 1hqiA12 GLU 51 HA -0.00 0.10 0.34 -0.75 4.29 3.97 1hqiA12 GLU 51 HB2 -0.01 0.13 0.03 -0.04 2.09 2.20 1hqiA12 GLU 51 HB3 -0.03 0.08 0.07 -0.04 1.99 2.06 1hqiA12 GLU 51 HG2 0.00 -0.11 -0.02 -0.04 2.34 2.17 1hqiA12 GLU 51 HG3 -0.01 -0.14 0.10 -0.04 2.34 2.24 1hqiA12 THR 52 H 0.03 0.34 -0.53 -0.55 8.28 7.58 1hqiA12 THR 52 HA 0.03 0.03 0.47 -0.75 4.39 4.17 1hqiA12 THR 52 HB 0.04 0.05 0.10 -0.04 4.32 4.48 1hqiA12 THR 52 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 1hqiA12 VAL 53 H 0.02 0.31 -0.13 -0.55 8.24 7.90 1hqiA12 VAL 53 HA 0.02 0.01 0.35 -0.75 4.13 3.76 1hqiA12 VAL 53 HB 0.02 0.16 0.12 -0.04 2.12 2.37 1hqiA12 VAL 53 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1hqiA12 VAL 53 HG23 0.02 -0.01 0.08 -0.04 0.95 1.00 1hqiA12 GLU 54 H 0.02 0.24 -0.71 -0.55 8.60 7.61 1hqiA12 GLU 54 HA 0.02 0.06 0.45 -0.75 4.29 4.06 1hqiA12 GLU 54 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1hqiA12 GLU 54 HB3 0.00 0.31 0.21 -0.04 1.99 2.47 1hqiA12 GLU 54 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.19 1hqiA12 GLU 54 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 1hqiA12 GLU 55 H 0.03 0.34 -0.05 -0.55 8.60 8.37 1hqiA12 GLU 55 HA 0.09 0.02 0.40 -0.75 4.29 4.05 1hqiA12 GLU 55 HB2 0.05 0.21 0.34 -0.04 2.09 2.65 1hqiA12 GLU 55 HB3 0.09 -0.11 0.10 -0.04 1.99 2.03 1hqiA12 GLU 55 HG2 0.14 -0.08 0.09 -0.04 2.34 2.45 1hqiA12 GLU 55 HG3 0.02 0.08 0.07 -0.04 2.34 2.48 1hqiA12 ASN 56 H 0.04 0.54 0.00 -0.55 8.53 8.57 1hqiA12 ASN 56 HA 0.03 -0.05 0.34 -0.75 4.76 4.33 1hqiA12 ASN 56 HB2 0.03 0.02 0.09 -0.04 2.88 2.98 1hqiA12 ASN 56 HB3 0.02 0.10 -0.03 -0.04 2.79 2.84 1hqiA12 ASN 56 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 1hqiA12 ASN 56 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 1hqiA12 LEU 57 H 0.03 0.32 -0.72 -0.55 8.37 7.45 1hqiA12 LEU 57 HA 0.02 0.00 0.43 -0.75 4.35 4.05 1hqiA12 LEU 57 HB2 0.02 -0.01 0.17 -0.04 1.64 1.77 1hqiA12 LEU 57 HB3 0.02 0.26 0.26 -0.04 1.64 2.14 1hqiA12 LEU 57 HG 0.01 0.01 -0.13 -0.04 1.64 1.50 1hqiA12 LEU 57 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 1hqiA12 LEU 57 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1hqiA12 GLY 58 H 0.04 0.50 0.02 -0.55 8.43 8.44 1hqiA12 GLY 58 HA2 0.02 0.05 0.46 -0.51 4.01 4.04 1hqiA12 GLY 58 HA3 0.06 -0.12 0.31 -0.51 4.01 3.74 1hqiA12 ARG 59 H 0.02 0.36 -1.49 -0.55 8.46 6.81 1hqiA12 ARG 59 HA 0.01 0.06 0.31 -0.75 4.34 3.97 1hqiA12 ARG 59 HB2 -0.01 -0.00 -0.10 -0.04 1.90 1.74 1hqiA12 ARG 59 HB3 -0.02 0.29 0.12 -0.04 1.80 2.15 1hqiA12 ARG 59 HG2 -0.04 -0.02 0.21 -0.04 1.67 1.78 1hqiA12 ARG 59 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.68 1hqiA12 ARG 59 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 1hqiA12 ARG 59 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 1hqiA12 ALA 60 H 0.05 0.17 -0.82 -0.55 8.40 7.24 1hqiA12 ALA 60 HA 0.09 -0.18 0.06 -0.75 4.34 3.56 1hqiA12 ALA 60 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 1hqiA12 TRP 61 H 0.21 -0.06 -0.12 -0.55 7.97 7.46 1hqiA12 TRP 61 HA -0.02 0.05 0.19 -0.75 4.62 4.08 1hqiA12 TRP 61 HB2 -0.03 -0.01 0.09 -0.04 3.23 3.23 1hqiA12 TRP 61 HB3 -0.03 -0.01 0.07 -0.04 3.23 3.22 1hqiA12 TRP 61 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.13 1hqiA12 TRP 61 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.05 1hqiA12 TRP 61 HE3 -0.02 0.02 0.03 -0.04 7.59 7.57 1hqiA12 TRP 61 HZ2 -0.05 0.04 -0.09 -0.04 7.44 7.30 1hqiA12 TRP 61 HZ3 -0.01 0.03 -0.02 -0.04 7.13 7.08 1hqiA12 TRP 61 HH2 -0.02 0.04 -0.07 -0.04 7.19 7.11 1hqiA12 ASP 62 H -0.15 0.28 -0.17 -0.55 8.40 7.82 1hqiA12 ASP 62 HA -0.36 0.05 0.85 -0.75 4.63 4.41 1hqiA12 ASP 62 HB2 -0.10 0.37 0.27 -0.04 2.71 3.20 1hqiA12 ASP 62 HB3 -0.12 0.04 0.27 -0.04 2.70 2.85 1hqiA12 VAL 63 H -1.31 0.36 -0.21 -0.55 8.24 6.53 1hqiA12 VAL 63 HA -0.31 0.14 0.64 -0.75 4.13 3.85 1hqiA12 VAL 63 HB -0.70 0.08 -0.07 -0.04 2.12 1.38 1hqiA12 VAL 63 HG13 -0.10 -0.01 0.01 -0.04 0.97 0.83 1hqiA12 VAL 63 HG23 -0.65 0.03 -0.12 -0.04 0.95 0.17 1hqiA12 GLN 64 H -0.41 0.15 -0.41 -0.55 8.47 7.26 1hqiA12 GLN 64 HA -0.18 0.07 0.30 -0.75 4.36 3.79 1hqiA12 GLN 64 HB2 -0.16 0.02 0.03 -0.04 2.15 2.00 1hqiA12 GLN 64 HB3 -0.10 0.04 -0.03 -0.04 2.02 1.89 1hqiA12 GLN 64 HG2 -0.10 0.03 0.03 -0.04 2.40 2.32 1hqiA12 GLN 64 HG3 -0.12 0.02 0.05 -0.04 2.39 2.30 1hqiA12 GLN 64 HE21 -0.29 0.03 -0.04 -0.04 6.97 6.63 1hqiA12 GLN 64 HE22 -0.74 0.07 0.03 -0.04 7.69 7.01 1hqiA12 GLU 65 H -0.15 0.12 -0.67 -0.55 8.60 7.35 1hqiA12 GLU 65 HA -0.06 0.09 0.44 -0.75 4.29 4.00 1hqiA12 GLU 65 HB2 -0.09 0.03 0.11 -0.04 2.09 2.10 1hqiA12 GLU 65 HB3 -0.06 0.00 -0.03 -0.04 1.99 1.87 1hqiA12 GLU 65 HG2 -0.04 -0.00 0.04 -0.04 2.34 2.29 1hqiA12 GLU 65 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.23 1hqiA12 MET 66 H -0.11 0.17 -0.00 -0.55 8.47 7.98 1hqiA12 MET 66 HA -0.03 0.02 0.50 -0.75 4.52 4.25 1hqiA12 MET 66 HB2 -0.07 -0.00 0.17 -0.04 2.15 2.20 1hqiA12 MET 66 HB3 -0.03 0.03 -0.00 -0.04 2.03 1.99 1hqiA12 MET 66 HG2 -0.01 -0.05 0.13 -0.04 2.63 2.67 1hqiA12 MET 66 HG3 -0.03 0.01 0.06 -0.04 2.56 2.56 1hqiA12 MET 66 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 1hqiA12 LEU 67 H -0.08 0.26 -0.90 -0.55 8.37 7.11 1hqiA12 LEU 67 HA -0.01 -0.00 0.21 -0.75 4.35 3.79 1hqiA12 LEU 67 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 1hqiA12 LEU 67 HB3 -0.07 0.10 0.14 -0.04 1.64 1.78 1hqiA12 LEU 67 HG -0.00 -0.00 -0.49 -0.04 1.64 1.11 1hqiA12 LEU 67 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1hqiA12 LEU 67 HD23 -0.03 -0.08 -0.03 -0.04 0.89 0.71 1hqiA12 VAL 68 H -0.01 0.09 -0.82 -0.55 8.24 6.95 1hqiA12 VAL 68 HA 0.01 -0.04 0.31 -0.75 4.13 3.66 1hqiA12 VAL 68 HB 0.00 0.02 0.12 -0.04 2.12 2.23 1hqiA12 VAL 68 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1hqiA12 VAL 68 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 1hqiA12 ASP 69 H 0.03 0.31 -0.11 -0.55 8.40 8.09 1hqiA12 ASP 69 HA 0.07 0.24 0.68 -0.75 4.63 4.86 1hqiA12 ASP 69 HB2 0.10 0.02 -0.09 -0.04 2.71 2.71 1hqiA12 ASP 69 HB3 0.13 -0.10 -0.60 -0.04 2.70 2.09 1hqiA12 VAL 70 H 0.10 0.14 0.29 -0.55 8.24 8.22 1hqiA12 VAL 70 HA 0.09 0.20 0.54 -0.75 4.13 4.21 1hqiA12 VAL 70 HB 0.07 0.04 0.13 -0.04 2.12 2.31 1hqiA12 VAL 70 HG13 0.09 -0.01 -0.31 -0.04 0.97 0.70 1hqiA12 VAL 70 HG23 0.08 0.04 0.10 -0.04 0.95 1.13 1hqiA12 ILE 71 H 0.12 0.22 0.25 -0.55 8.25 8.29 1hqiA12 ILE 71 HA 0.27 0.08 0.74 -0.75 4.18 4.51 1hqiA12 ILE 71 HB 0.15 -0.04 -0.07 -0.04 1.89 1.89 1hqiA12 ILE 71 HG12 0.13 0.11 -0.33 -0.04 1.49 1.36 1hqiA12 ILE 71 HG13 0.13 -0.01 -0.71 -0.04 1.21 0.58 1hqiA12 ILE 71 HG23 0.10 -0.04 -0.02 -0.04 0.93 0.93 1hqiA12 ILE 71 HD13 0.21 -0.03 -0.15 -0.04 0.88 0.87 1hqiA12 THR 72 H 0.16 0.09 0.24 -0.55 8.28 8.22 1hqiA12 THR 72 HA 0.11 0.13 0.77 -0.75 4.39 4.65 1hqiA12 THR 72 HB -0.03 -0.21 -0.00 -0.04 4.32 4.04 1hqiA12 THR 72 HG23 0.28 0.04 0.06 -0.04 1.22 1.55 1hqiA12 ILE 73 H 0.12 0.24 0.23 -0.55 8.25 8.30 1hqiA12 ILE 73 HA 0.02 0.20 1.00 -0.75 4.18 4.64 1hqiA12 ILE 73 HB -0.04 0.04 0.00 -0.04 1.89 1.86 1hqiA12 ILE 73 HG12 0.04 -0.19 0.09 -0.04 1.49 1.39 1hqiA12 ILE 73 HG13 -0.02 0.03 -0.01 -0.04 1.21 1.16 1hqiA12 ILE 73 HG23 0.04 0.01 -0.03 -0.04 0.93 0.90 1hqiA12 ILE 73 HD13 0.06 -0.06 -0.22 -0.04 0.88 0.62 1hqiA12 GLY 74 H 0.10 0.04 0.16 -0.55 8.43 8.18 1hqiA12 GLY 74 HA2 0.18 0.12 0.59 -0.51 4.01 4.39 1hqiA12 GLY 74 HA3 0.31 0.00 0.46 -0.51 4.01 4.28 1hqiA12 GLY 75 H 0.12 0.11 -0.02 -0.55 8.43 8.09 1hqiA12 GLY 75 HA2 0.40 0.10 0.97 -0.51 4.01 4.98 1hqiA12 GLY 75 HA3 0.14 -0.12 0.36 -0.51 4.01 3.88 1hqiA12 ASN 76 H 0.04 0.07 0.14 -0.55 8.53 8.22 1hqiA12 ASN 76 HA 0.00 0.09 0.50 -0.75 4.76 4.60 1hqiA12 ASN 76 HB2 -0.10 0.39 -0.17 -0.04 2.88 2.96 1hqiA12 ASN 76 HB3 -0.03 -0.19 0.03 -0.04 2.79 2.56 1hqiA12 ASN 76 HD21 -0.08 0.22 0.23 -0.04 7.03 7.35 1hqiA12 ASN 76 HD22 -0.07 -0.03 0.07 -0.04 7.74 7.67 1hqiA12 VAL 77 H 0.01 0.15 0.01 -0.55 8.24 7.86 1hqiA12 VAL 77 HA 0.12 0.04 0.48 -0.75 4.13 4.02 1hqiA12 VAL 77 HB 0.08 0.19 -0.10 -0.04 2.12 2.25 1hqiA12 VAL 77 HG13 0.04 -0.01 0.00 -0.04 0.97 0.96 1hqiA12 VAL 77 HG23 0.24 -0.01 -0.14 -0.04 0.95 1.00 1hqiA12 ASP 78 H 0.16 0.28 0.20 -0.55 8.40 8.49 1hqiA12 ASP 78 HA 0.02 0.19 0.99 -0.75 4.63 5.07 1hqiA12 ASP 78 HB2 0.04 -0.04 -0.05 -0.04 2.71 2.62 1hqiA12 ASP 78 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1hqiA12 GLU 79 H -0.05 0.26 0.16 -0.55 8.60 8.42 1hqiA12 GLU 79 HA -0.18 0.02 0.84 -0.75 4.29 4.22 1hqiA12 GLU 79 HB2 -0.45 0.08 -0.08 -0.04 2.09 1.59 1hqiA12 GLU 79 HB3 -0.59 -0.00 -0.19 -0.04 1.99 1.17 1hqiA12 GLU 79 HG2 -0.13 -0.02 0.01 -0.04 2.34 2.15 1hqiA12 GLU 79 HG3 -0.13 0.06 -0.16 -0.04 2.34 2.07 1hqiA12 ASP 80 H -0.11 0.12 -0.19 -0.55 8.40 7.68 1hqiA12 ASP 80 HA -0.05 0.27 0.85 -0.75 4.63 4.95 1hqiA12 ASP 80 HB2 -0.03 -0.11 0.07 -0.04 2.71 2.60 1hqiA12 ASP 80 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.76 1hqiA12 ASP 81 H -0.04 -0.08 0.12 -0.55 8.40 7.85 1hqiA12 ASP 81 HA -0.04 0.29 0.86 -0.75 4.63 4.99 1hqiA12 ASP 81 HB2 -0.02 -0.13 0.18 -0.04 2.71 2.70 1hqiA12 ASP 81 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1hqiA12 ASP 82 H -0.03 -0.24 0.21 -0.55 8.40 7.79 1hqiA12 ASP 82 HA -0.04 0.30 0.89 -0.75 4.63 5.02 1hqiA12 ASP 82 HB2 -0.00 -0.13 0.10 -0.04 2.71 2.64 1hqiA12 ASP 82 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 1hqiA12 ARG 83 H -0.01 -0.19 0.19 -0.55 8.46 7.90 1hqiA12 ARG 83 HA 0.05 0.04 0.31 -0.75 4.34 3.99 1hqiA12 ARG 83 HB2 0.02 0.02 -0.02 -0.04 1.90 1.87 1hqiA12 ARG 83 HB3 0.04 -0.20 0.08 -0.04 1.80 1.69 1hqiA12 ARG 83 HG2 0.02 0.01 0.12 -0.04 1.67 1.78 1hqiA12 ARG 83 HG3 0.01 0.01 0.18 -0.04 1.67 1.82 1hqiA12 ARG 83 HD2 -0.00 -0.02 0.08 -0.04 3.22 3.24 1hqiA12 ARG 83 HD3 0.00 0.12 0.08 -0.04 3.22 3.38 1hqiA12 PHE 84 H 0.14 -0.10 -0.56 -0.55 8.34 7.26 1hqiA12 PHE 84 HA -0.01 0.09 0.57 -0.75 4.62 4.52 1hqiA12 PHE 84 HB2 -0.00 0.09 -0.29 -0.04 3.15 2.91 1hqiA12 PHE 84 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.10 1hqiA12 PHE 84 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.22 1hqiA12 PHE 84 HE2 -0.00 -0.03 -0.14 -0.04 7.38 7.17 1hqiA12 PHE 84 HZ -0.00 0.01 -0.10 -0.04 7.32 7.18 1hqiA12 VAL 85 H 0.30 0.47 0.14 -0.55 8.24 8.60 1hqiA12 VAL 85 HA 0.07 -0.08 0.55 -0.75 4.13 3.92 1hqiA12 VAL 85 HB 0.06 0.07 -0.24 -0.04 2.12 1.98 1hqiA12 VAL 85 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 1hqiA12 VAL 85 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 1hqiA12 LEU 86 H 0.01 0.18 -0.67 -0.55 8.37 7.34 1hqiA12 LEU 86 HA 0.04 0.03 0.66 -0.75 4.35 4.32 1hqiA12 LEU 86 HB2 -0.01 0.05 -0.29 -0.04 1.64 1.35 1hqiA12 LEU 86 HB3 -0.09 0.04 -0.07 -0.04 1.64 1.47 1hqiA12 LEU 86 HG -0.04 0.16 -0.14 -0.04 1.64 1.59 1hqiA12 LEU 86 HD13 -0.00 0.07 -0.37 -0.04 0.93 0.58 1hqiA12 LEU 86 HD23 0.02 -0.12 -0.27 -0.04 0.89 0.49 1hqiA12 GLU 87 H 0.02 0.15 -0.07 -0.55 8.60 8.15 1hqiA12 GLU 87 HA 0.05 -0.00 0.37 -0.75 4.29 3.95 1hqiA12 GLU 87 HB2 0.05 -0.14 -0.18 -0.04 2.09 1.78 1hqiA12 GLU 87 HB3 0.06 0.41 -0.07 -0.04 1.99 2.35 1hqiA12 GLU 87 HG2 0.02 0.11 -0.07 -0.04 2.34 2.35 1hqiA12 GLU 87 HG3 0.02 -0.18 -0.32 -0.04 2.34 1.82 1hqiA12 TRP 88 H 0.22 0.01 -0.17 -0.55 7.97 7.48 1hqiA12 TRP 88 HA -0.00 0.12 0.25 -0.75 4.62 4.23 1hqiA12 TRP 88 HB2 -0.00 -0.08 -0.16 -0.04 3.23 2.94 1hqiA12 TRP 88 HB3 -0.00 -0.19 0.16 -0.04 3.23 3.15 1hqiA12 TRP 88 HD1 0.02 -0.01 0.14 -0.04 7.22 7.32 1hqiA12 TRP 88 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.16 1hqiA12 TRP 88 HE3 -0.00 -0.15 0.13 -0.04 7.59 7.53 1hqiA12 TRP 88 HZ2 0.00 0.02 0.00 -0.04 7.44 7.43 1hqiA12 TRP 88 HZ3 0.00 0.06 -0.04 -0.04 7.13 7.10 1hqiA12 TRP 88 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 1hqiA12 LYS 89 H -0.45 -0.03 -0.03 -0.55 8.42 7.35 1hqiA12 LYS 89 HA -0.37 0.08 0.28 -0.75 4.32 3.55 1hqiA12 LYS 89 HB2 -0.77 0.30 -0.30 -0.04 1.87 1.06 1hqiA12 LYS 89 HB3 -1.64 -0.04 0.03 -0.04 1.79 0.10 1hqiA12 LYS 89 HG2 -0.33 -0.11 0.13 -0.04 1.46 1.11 1hqiA12 LYS 89 HG3 -0.23 0.14 0.14 -0.04 1.46 1.47 1hqiA12 LYS 89 HD2 -0.25 0.03 0.05 -0.04 1.69 1.48 1hqiA12 LYS 89 HD3 -0.48 -0.05 0.12 -0.04 1.68 1.23 1hqiA12 LYS 89 HE2 -0.17 -0.04 0.05 -0.04 2.99 2.78 1hqiA12 LYS 89 HE3 -0.14 0.00 0.05 -0.04 2.99 2.86 1hqiA12 ASN 90 H -0.25 0.00 -0.08 -0.55 8.53 7.66 1hqiA12 ASN 90 HA -0.31 0.27 0.51 -0.75 4.76 4.47 1hqiA12 ASN 90 HB2 -0.01 -0.13 0.06 -0.04 2.88 2.76 1hqiA12 ASN 90 HB3 -0.04 0.03 0.06 -0.04 2.79 2.80 1hqiA12 ASN 90 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1hqiA12 ASN 90 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78