============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 15 1.000 9.494 20.763 -1.236 -99.200 -91.000 PHE 22 1.000 13.735 25.182 -2.166 -99.200 -91.000 HIS 36 0.900 19.499 15.464 -3.373 -99.200 -91.000 TRP 41 1.040 9.380 23.528 3.177 -99.200 -91.000 TRP6 41 1.020 9.022 25.729 2.380 -99.200 -91.000 TRP 51 1.040 14.609 34.507 15.896 -99.200 -91.000 TRP6 51 1.020 13.166 35.955 14.722 -99.200 -91.000 PHE 56 1.000 4.763 30.524 24.970 -99.200 -91.000 HIS 63 0.900 9.872 29.506 4.166 -99.200 -91.000 TRP 73 1.040 35.267 16.974 1.258 -99.200 -91.000 TRP6 73 1.020 36.277 19.103 1.439 -99.200 -91.000 TYR 87 0.840 14.063 41.016 12.577 -99.200 -91.000 HIS 94 0.900 25.950 24.815 16.195 -99.200 -91.000 HIS 99 0.900 18.509 13.311 1.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqjA1 GLY 2 HA2 0.02 -0.08 0.17 -0.51 4.01 3.60 3hqjA1 GLY 2 HA3 0.01 -0.04 0.16 -0.51 4.01 3.64 3hqjA1 ILE 3 H 0.01 0.04 0.11 -0.55 8.25 7.87 3hqjA1 ILE 3 HA 0.04 0.12 0.69 -0.75 4.18 4.28 3hqjA1 ILE 3 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 3hqjA1 ILE 3 HG12 0.02 0.05 -0.00 -0.04 1.49 1.52 3hqjA1 ILE 3 HG13 0.01 -0.07 -0.00 -0.04 1.21 1.11 3hqjA1 ILE 3 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 3hqjA1 ILE 3 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 3hqjA1 VAL 4 H 0.06 0.60 0.34 -0.55 8.24 8.69 3hqjA1 VAL 4 HA 0.05 0.13 0.79 -0.75 4.13 4.35 3hqjA1 VAL 4 HB 0.10 -0.09 -0.06 -0.04 2.12 2.03 3hqjA1 VAL 4 HG13 0.17 0.02 -0.13 -0.04 0.97 0.98 3hqjA1 VAL 4 HG23 0.08 -0.00 -0.12 -0.04 0.95 0.86 3hqjA1 GLY 5 H 0.06 0.31 0.31 -0.55 8.43 8.56 3hqjA1 GLY 5 HA2 0.02 0.06 0.43 -0.51 4.01 4.00 3hqjA1 GLY 5 HA3 0.04 0.39 0.45 -0.51 4.01 4.37 3hqjA1 VAL 6 H 0.02 0.31 0.26 -0.55 8.24 8.27 3hqjA1 VAL 6 HA 0.03 0.30 0.92 -0.75 4.13 4.62 3hqjA1 VAL 6 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 3hqjA1 VAL 6 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.89 3hqjA1 VAL 6 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 3hqjA1 GLY 7 H 0.02 0.58 0.41 -0.55 8.43 8.89 3hqjA1 GLY 7 HA2 0.01 0.12 0.65 -0.51 4.01 4.28 3hqjA1 GLY 7 HA3 0.01 0.19 0.48 -0.51 4.01 4.18 3hqjA1 ILE 8 H 0.01 0.30 0.26 -0.55 8.25 8.27 3hqjA1 ILE 8 HA 0.01 0.35 1.00 -0.75 4.18 4.78 3hqjA1 ILE 8 HB 0.01 0.00 -0.09 -0.04 1.89 1.77 3hqjA1 ILE 8 HG12 0.01 -0.05 -0.08 -0.04 1.49 1.33 3hqjA1 ILE 8 HG13 0.01 0.14 0.13 -0.04 1.21 1.46 3hqjA1 ILE 8 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3hqjA1 ILE 8 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 3hqjA1 ASP 9 H 0.01 0.46 0.33 -0.55 8.40 8.66 3hqjA1 ASP 9 HA 0.03 0.10 0.69 -0.75 4.63 4.70 3hqjA1 ASP 9 HB2 -0.00 0.04 -0.27 -0.04 2.71 2.43 3hqjA1 ASP 9 HB3 0.02 -0.07 0.05 -0.04 2.70 2.66 3hqjA1 LEU 10 H 0.05 0.18 0.18 -0.55 8.37 8.24 3hqjA1 LEU 10 HA 0.04 0.31 1.02 -0.75 4.35 4.97 3hqjA1 LEU 10 HB2 0.05 -0.03 0.10 -0.04 1.64 1.72 3hqjA1 LEU 10 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.59 3hqjA1 LEU 10 HG 0.03 -0.04 -0.09 -0.04 1.64 1.50 3hqjA1 LEU 10 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 3hqjA1 LEU 10 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 3hqjA1 VAL 11 H 0.05 0.71 0.28 -0.55 8.24 8.73 3hqjA1 VAL 11 HA 0.11 0.14 0.89 -0.75 4.13 4.51 3hqjA1 VAL 11 HB 0.03 -0.02 -0.02 -0.04 2.12 2.07 3hqjA1 VAL 11 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.71 3hqjA1 VAL 11 HG23 0.24 0.01 -0.28 -0.04 0.95 0.88 3hqjA1 SER 12 H 0.08 0.18 0.13 -0.55 8.46 8.30 3hqjA1 SER 12 HA 0.04 0.24 0.92 -0.75 4.49 4.94 3hqjA1 SER 12 HB2 0.04 0.08 0.16 -0.04 3.95 4.19 3hqjA1 SER 12 HB3 0.06 -0.01 0.21 -0.04 3.93 4.14 3hqjA1 ILE 13 H 0.04 0.77 0.31 -0.55 8.25 8.82 3hqjA1 ILE 13 HA 0.08 0.05 0.32 -0.75 4.18 3.88 3hqjA1 ILE 13 HB 0.01 0.05 0.04 -0.04 1.89 1.95 3hqjA1 ILE 13 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 3hqjA1 ILE 13 HG13 0.02 0.01 -0.16 -0.04 1.21 1.04 3hqjA1 ILE 13 HG23 -0.01 -0.00 -0.28 -0.04 0.93 0.61 3hqjA1 ILE 13 HD13 -0.01 0.03 -0.24 -0.04 0.88 0.62 3hqjA1 PRO 14 HA 0.02 0.08 0.43 -0.51 4.44 4.46 3hqjA1 PRO 14 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 3hqjA1 PRO 14 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3hqjA1 PRO 14 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3hqjA1 PRO 14 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 3hqjA1 PRO 14 HD2 0.03 0.04 0.10 -0.04 3.68 3.81 3hqjA1 PRO 14 HD3 0.02 0.15 0.28 -0.04 3.65 4.06 3hqjA1 ASP 15 H 0.04 0.11 -0.28 -0.55 8.40 7.72 3hqjA1 ASP 15 HA -0.01 0.09 0.50 -0.75 4.63 4.45 3hqjA1 ASP 15 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 3hqjA1 ASP 15 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 3hqjA1 PHE 16 H 0.16 0.60 -0.15 -0.55 8.34 8.40 3hqjA1 PHE 16 HA -0.12 0.04 0.49 -0.75 4.62 4.28 3hqjA1 PHE 16 HB2 -0.04 0.05 0.07 -0.04 3.15 3.18 3hqjA1 PHE 16 HB3 -0.03 0.06 0.08 -0.04 3.06 3.13 3hqjA1 PHE 16 HD2 -0.18 0.00 -0.14 -0.04 7.28 6.92 3hqjA1 PHE 16 HE2 -0.61 -0.01 -0.14 -0.04 7.38 6.58 3hqjA1 PHE 16 HZ 0.42 0.04 -0.12 -0.04 7.32 7.61 3hqjA1 ALA 17 H 0.10 0.61 -0.13 -0.55 8.40 8.43 3hqjA1 ALA 17 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 3hqjA1 ALA 17 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 3hqjA1 GLU 18 H -0.05 0.46 -0.19 -0.55 8.60 8.28 3hqjA1 GLU 18 HA -0.07 0.02 0.37 -0.75 4.29 3.86 3hqjA1 GLU 18 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 3hqjA1 GLU 18 HB3 -0.06 0.07 0.13 -0.04 1.99 2.10 3hqjA1 GLU 18 HG2 -0.06 0.04 -0.15 -0.04 2.34 2.12 3hqjA1 GLU 18 HG3 -0.05 -0.00 0.05 -0.04 2.34 2.30 3hqjA1 GLN 19 H -0.18 0.43 -0.16 -0.55 8.47 8.02 3hqjA1 GLN 19 HA -0.16 0.04 0.47 -0.75 4.36 3.96 3hqjA1 GLN 19 HB2 -0.42 0.05 0.17 -0.04 2.15 1.91 3hqjA1 GLN 19 HB3 -0.34 -0.03 -0.03 -0.04 2.02 1.58 3hqjA1 GLN 19 HG2 -0.12 0.08 0.07 -0.04 2.40 2.39 3hqjA1 GLN 19 HG3 -0.16 -0.07 -0.01 -0.04 2.39 2.11 3hqjA1 GLN 19 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.82 3hqjA1 GLN 19 HE22 -0.08 -0.01 -0.06 -0.04 7.69 7.50 3hqjA1 VAL 20 H -0.44 0.50 -0.14 -0.55 8.24 7.61 3hqjA1 VAL 20 HA -0.26 0.10 0.57 -0.75 4.13 3.79 3hqjA1 VAL 20 HB -0.15 -0.04 0.25 -0.04 2.12 2.13 3hqjA1 VAL 20 HG13 -0.76 0.02 -0.03 -0.04 0.97 0.15 3hqjA1 VAL 20 HG23 -0.19 0.02 -0.11 -0.04 0.95 0.63 3hqjA1 ASP 21 H -0.15 0.38 -0.25 -0.55 8.40 7.83 3hqjA1 ASP 21 HA -0.09 0.28 0.08 -0.75 4.63 4.15 3hqjA1 ASP 21 HB2 -0.07 0.34 -0.50 -0.04 2.71 2.44 3hqjA1 ASP 21 HB3 -0.05 -0.09 0.05 -0.04 2.70 2.57 3hqjA1 THR 30 HA 0.04 -0.14 0.11 -0.75 4.39 3.64 3hqjA1 THR 30 HB 0.05 -0.06 0.00 -0.04 4.32 4.28 3hqjA1 THR 30 HG23 0.10 -0.00 0.03 -0.04 1.22 1.30 3hqjA1 PHE 31 H 0.22 0.28 0.09 -0.55 8.34 8.38 3hqjA1 PHE 31 HA 0.12 0.16 0.87 -0.75 4.62 5.02 3hqjA1 PHE 31 HB2 0.10 0.01 0.03 -0.04 3.15 3.25 3hqjA1 PHE 31 HB3 0.10 -0.05 -0.02 -0.04 3.06 3.06 3hqjA1 PHE 31 HD2 0.14 0.00 -0.02 -0.04 7.28 7.36 3hqjA1 PHE 31 HE2 0.24 -0.01 -0.07 -0.04 7.38 7.49 3hqjA1 PHE 31 HZ 0.58 -0.00 -0.09 -0.04 7.32 7.77 3hqjA1 THR 32 H 0.20 0.12 0.14 -0.55 8.28 8.18 3hqjA1 THR 32 HA 0.10 0.23 0.63 -0.75 4.39 4.59 3hqjA1 THR 32 HB 0.06 0.03 0.15 -0.04 4.32 4.52 3hqjA1 THR 32 HG23 0.06 0.04 0.02 -0.04 1.22 1.31 3hqjA1 PRO 33 HA 0.05 0.11 0.45 -0.51 4.44 4.54 3hqjA1 PRO 33 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 3hqjA1 PRO 33 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 3hqjA1 PRO 33 HG2 0.03 0.05 0.09 -0.04 2.03 2.17 3hqjA1 PRO 33 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 3hqjA1 PRO 33 HD2 0.05 0.08 0.23 -0.04 3.68 3.99 3hqjA1 PRO 33 HD3 0.06 0.22 0.21 -0.04 3.65 4.09 3hqjA1 GLY 34 H 0.05 0.13 -0.14 -0.55 8.43 7.93 3hqjA1 GLY 34 HA2 0.02 0.09 0.39 -0.51 4.01 4.00 3hqjA1 GLY 34 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 3hqjA1 GLU 35 H 0.09 0.01 -0.21 -0.55 8.60 7.94 3hqjA1 GLU 35 HA 0.08 0.11 0.49 -0.75 4.29 4.21 3hqjA1 GLU 35 HB2 0.25 0.01 0.13 -0.04 2.09 2.43 3hqjA1 GLU 35 HB3 0.24 0.03 -0.00 -0.04 1.99 2.21 3hqjA1 GLU 35 HG2 0.15 0.19 0.14 -0.04 2.34 2.77 3hqjA1 GLU 35 HG3 0.13 -0.08 0.11 -0.04 2.34 2.45 3hqjA1 ARG 36 H 0.08 0.61 -0.14 -0.55 8.46 8.46 3hqjA1 ARG 36 HA -0.05 0.01 0.43 -0.75 4.34 3.98 3hqjA1 ARG 36 HB2 0.05 0.05 0.08 -0.04 1.90 2.03 3hqjA1 ARG 36 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 3hqjA1 ARG 36 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 3hqjA1 ARG 36 HG3 0.04 -0.07 -0.09 -0.04 1.67 1.51 3hqjA1 ARG 36 HD2 0.12 -0.01 -0.07 -0.04 3.22 3.22 3hqjA1 ARG 36 HD3 0.16 0.13 -0.26 -0.04 3.22 3.21 3hqjA1 ARG 37 H 0.02 0.73 -0.06 -0.55 8.46 8.60 3hqjA1 ARG 37 HA -0.01 -0.01 0.51 -0.75 4.34 4.07 3hqjA1 ARG 37 HB2 0.00 -0.07 0.09 -0.04 1.90 1.88 3hqjA1 ARG 37 HB3 0.01 0.09 0.20 -0.04 1.80 2.05 3hqjA1 ARG 37 HG2 -0.02 0.04 -0.22 -0.04 1.67 1.43 3hqjA1 ARG 37 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 3hqjA1 ARG 37 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.11 3hqjA1 ARG 37 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3hqjA1 ASP 38 H 0.00 0.59 -0.06 -0.55 8.40 8.39 3hqjA1 ASP 38 HA -0.04 0.01 0.36 -0.75 4.63 4.20 3hqjA1 ASP 38 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 3hqjA1 ASP 38 HB3 -0.01 -0.05 -0.04 -0.04 2.70 2.57 3hqjA1 ALA 39 H -0.03 0.45 -0.33 -0.55 8.40 7.95 3hqjA1 ALA 39 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 3hqjA1 ALA 39 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 3hqjA1 SER 40 H -0.05 0.41 -0.35 -0.55 8.46 7.92 3hqjA1 SER 40 HA -0.03 0.15 0.76 -0.75 4.49 4.62 3hqjA1 SER 40 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 3hqjA1 SER 40 HB3 -0.02 -0.07 -0.03 -0.04 3.93 3.77 3hqjA1 SER 45 HA 0.00 -0.10 0.18 -0.75 4.49 3.82 3hqjA1 SER 45 HB2 0.07 -0.01 0.17 -0.04 3.95 4.15 3hqjA1 SER 45 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 3hqjA1 ALA 46 H 0.02 0.21 0.12 -0.55 8.40 8.21 3hqjA1 ALA 46 HA 0.13 0.42 0.26 -0.75 4.34 4.40 3hqjA1 ALA 46 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.28 3hqjA1 ALA 47 H 0.01 0.13 -0.22 -0.55 8.40 7.78 3hqjA1 ALA 47 HA 0.09 0.07 0.21 -0.75 4.34 3.96 3hqjA1 ALA 47 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 3hqjA1 ARG 48 H -0.09 0.18 -0.22 -0.55 8.46 7.78 3hqjA1 ARG 48 HA -0.15 -0.02 0.40 -0.75 4.34 3.82 3hqjA1 ARG 48 HB2 -0.28 -0.04 0.06 -0.04 1.90 1.60 3hqjA1 ARG 48 HB3 -0.51 0.27 0.07 -0.04 1.80 1.59 3hqjA1 ARG 48 HG2 -1.62 0.05 -0.25 -0.04 1.67 -0.19 3hqjA1 ARG 48 HG3 -0.74 -0.07 -0.08 -0.04 1.67 0.74 3hqjA1 ARG 48 HD2 -0.52 0.08 0.01 -0.04 3.22 2.75 3hqjA1 ARG 48 HD3 -0.71 0.01 -0.03 -0.04 3.22 2.45 3hqjA1 HIS 49 H -0.18 0.34 -0.28 -0.55 8.41 7.75 3hqjA1 HIS 49 HA 0.09 0.03 0.43 -0.75 4.63 4.42 3hqjA1 HIS 49 HB2 -0.04 0.15 0.17 -0.04 3.26 3.51 3hqjA1 HIS 49 HB3 0.02 -0.01 -0.03 -0.04 3.20 3.14 3hqjA1 HIS 49 HD2 0.18 -0.03 -0.05 -0.04 6.97 7.02 3hqjA1 HIS 49 HE1 -0.09 -0.04 0.02 -0.04 7.75 7.60 3hqjA1 LEU 50 H 0.01 0.65 0.02 -0.55 8.37 8.49 3hqjA1 LEU 50 HA -0.13 0.05 0.50 -0.75 4.35 4.02 3hqjA1 LEU 50 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 3hqjA1 LEU 50 HB3 -0.12 -0.03 -0.09 -0.04 1.64 1.36 3hqjA1 LEU 50 HG -0.15 0.08 -0.04 -0.04 1.64 1.49 3hqjA1 LEU 50 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.60 3hqjA1 LEU 50 HD23 -1.01 -0.00 -0.10 -0.04 0.89 -0.26 3hqjA1 ALA 51 H -0.13 0.70 -0.15 -0.55 8.40 8.28 3hqjA1 ALA 51 HA -1.11 0.00 0.44 -0.75 4.34 2.92 3hqjA1 ALA 51 HB3 -0.17 0.02 0.01 -0.04 1.41 1.23 3hqjA1 ALA 52 H 0.03 0.52 -0.22 -0.55 8.40 8.19 3hqjA1 ALA 52 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 3hqjA1 ALA 52 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 3hqjA1 ARG 53 H 0.13 0.45 -0.25 -0.55 8.46 8.24 3hqjA1 ARG 53 HA 0.13 0.02 0.60 -0.75 4.34 4.34 3hqjA1 ARG 53 HB2 0.35 0.10 0.17 -0.04 1.90 2.47 3hqjA1 ARG 53 HB3 0.39 -0.04 0.03 -0.04 1.80 2.14 3hqjA1 ARG 53 HG2 0.15 -0.07 0.04 -0.04 1.67 1.75 3hqjA1 ARG 53 HG3 0.15 -0.01 -0.01 -0.04 1.67 1.76 3hqjA1 ARG 53 HD2 0.11 0.10 -0.16 -0.04 3.22 3.23 3hqjA1 ARG 53 HD3 0.16 -0.11 -0.01 -0.04 3.22 3.23 3hqjA1 TRP 54 H 0.35 0.70 -0.10 -0.55 7.97 8.37 3hqjA1 TRP 54 HA 0.04 0.05 0.53 -0.75 4.62 4.49 3hqjA1 TRP 54 HB2 0.06 0.05 0.07 -0.04 3.23 3.37 3hqjA1 TRP 54 HB3 -0.34 0.09 0.12 -0.04 3.23 3.05 3hqjA1 TRP 54 HD1 0.00 -0.00 -0.22 -0.04 7.22 6.96 3hqjA1 TRP 54 HE1 0.07 -0.01 -0.06 -0.04 10.20 10.16 3hqjA1 TRP 54 HE3 -0.20 0.04 -0.04 -0.04 7.59 7.35 3hqjA1 TRP 54 HZ2 -0.11 -0.00 -0.03 -0.04 7.44 7.26 3hqjA1 TRP 54 HZ3 -0.49 0.01 -0.03 -0.04 7.13 6.58 3hqjA1 TRP 54 HH2 -0.66 -0.00 -0.01 -0.04 7.19 6.47 3hqjA1 ALA 55 H 0.11 0.64 -0.20 -0.55 8.40 8.42 3hqjA1 ALA 55 HA 0.00 -0.02 0.27 -0.75 4.34 3.83 3hqjA1 ALA 55 HB3 0.04 0.04 -0.12 -0.04 1.41 1.33 3hqjA1 ALA 56 H 0.02 0.48 -0.40 -0.55 8.40 7.95 3hqjA1 ALA 56 HA -0.02 -0.02 0.29 -0.75 4.34 3.85 3hqjA1 ALA 56 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 3hqjA1 LYS 57 H -0.08 0.62 -0.12 -0.55 8.42 8.28 3hqjA1 LYS 57 HA -0.12 0.01 0.44 -0.75 4.32 3.90 3hqjA1 LYS 57 HB2 -0.34 0.07 0.17 -0.04 1.87 1.73 3hqjA1 LYS 57 HB3 -0.19 -0.09 0.04 -0.04 1.79 1.51 3hqjA1 LYS 57 HG2 -0.07 0.21 0.16 -0.04 1.46 1.72 3hqjA1 LYS 57 HG3 -0.03 0.01 0.11 -0.04 1.46 1.50 3hqjA1 LYS 57 HD2 -0.12 -0.10 -0.03 -0.04 1.69 1.41 3hqjA1 LYS 57 HD3 -0.10 -0.05 0.07 -0.04 1.68 1.55 3hqjA1 LYS 57 HE2 0.12 -0.13 -0.01 -0.04 2.99 2.93 3hqjA1 LYS 57 HE3 -0.38 -0.10 -0.07 -0.04 2.99 2.40 3hqjA1 GLU 58 H -0.36 0.65 -0.18 -0.55 8.60 8.16 3hqjA1 GLU 58 HA -0.19 -0.02 0.38 -0.75 4.29 3.71 3hqjA1 GLU 58 HB2 -0.17 0.09 0.06 -0.04 2.09 2.03 3hqjA1 GLU 58 HB3 -0.09 -0.05 -0.01 -0.04 1.99 1.80 3hqjA1 GLU 58 HG2 -1.06 0.10 0.02 -0.04 2.34 1.36 3hqjA1 GLU 58 HG3 -0.40 -0.05 -0.08 -0.04 2.34 1.78 3hqjA1 ALA 59 H -0.08 0.62 -0.31 -0.55 8.40 8.09 3hqjA1 ALA 59 HA -0.02 -0.03 0.21 -0.75 4.34 3.75 3hqjA1 ALA 59 HB3 -0.01 0.05 -0.23 -0.04 1.41 1.18 3hqjA1 VAL 60 H -0.05 0.58 -0.29 -0.55 8.24 7.92 3hqjA1 VAL 60 HA 0.01 -0.02 0.27 -0.75 4.13 3.63 3hqjA1 VAL 60 HB -0.07 0.15 0.09 -0.04 2.12 2.26 3hqjA1 VAL 60 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 3hqjA1 VAL 60 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 3hqjA1 ILE 61 H -0.07 0.62 -0.15 -0.55 8.25 8.10 3hqjA1 ILE 61 HA 0.07 -0.01 0.39 -0.75 4.18 3.87 3hqjA1 ILE 61 HB -0.09 0.11 0.11 -0.04 1.89 1.97 3hqjA1 ILE 61 HG12 -0.14 -0.06 -0.07 -0.04 1.49 1.17 3hqjA1 ILE 61 HG13 -0.17 0.10 -0.02 -0.04 1.21 1.07 3hqjA1 ILE 61 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3hqjA1 ILE 61 HD13 -0.51 -0.02 -0.18 -0.04 0.88 0.13 3hqjA1 LYS 62 H -0.01 0.59 -0.24 -0.55 8.42 8.21 3hqjA1 LYS 62 HA 0.00 -0.03 0.36 -0.75 4.32 3.90 3hqjA1 LYS 62 HB2 0.00 0.07 0.23 -0.04 1.87 2.13 3hqjA1 LYS 62 HB3 0.01 -0.01 0.12 -0.04 1.79 1.86 3hqjA1 LYS 62 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 3hqjA1 LYS 62 HG3 -0.01 0.13 0.07 -0.04 1.46 1.61 3hqjA1 LYS 62 HD2 0.01 0.05 0.12 -0.04 1.69 1.83 3hqjA1 LYS 62 HD3 0.01 -0.06 0.10 -0.04 1.68 1.69 3hqjA1 LYS 62 HE2 0.03 -0.06 0.04 -0.04 2.99 2.96 3hqjA1 LYS 62 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 3hqjA1 ALA 63 H 0.04 0.52 -0.32 -0.55 8.40 8.09 3hqjA1 ALA 63 HA 0.04 0.09 0.20 -0.75 4.34 3.91 3hqjA1 ALA 63 HB3 0.06 0.00 -0.28 -0.04 1.41 1.15 3hqjA1 TRP 64 H 0.20 0.54 -0.23 -0.55 7.97 7.93 3hqjA1 TRP 64 HA -0.01 0.07 0.39 -0.75 4.62 4.31 3hqjA1 TRP 64 HB2 -0.04 0.00 -0.00 -0.04 3.23 3.15 3hqjA1 TRP 64 HB3 -0.06 -0.01 0.08 -0.04 3.23 3.21 3hqjA1 TRP 64 HD1 -0.00 0.01 -0.06 -0.04 7.22 7.13 3hqjA1 TRP 64 HE1 0.03 0.05 -0.10 -0.04 10.20 10.13 3hqjA1 TRP 64 HE3 -0.11 0.02 -0.07 -0.04 7.59 7.39 3hqjA1 TRP 64 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.39 3hqjA1 TRP 64 HZ3 -0.27 -0.01 -0.01 -0.04 7.13 6.79 3hqjA1 TRP 64 HH2 -0.57 -0.11 -0.02 -0.04 7.19 6.45 3hqjA1 SER 65 H 0.05 0.67 0.05 -0.55 8.46 8.69 3hqjA1 SER 65 HA -0.60 -0.00 0.32 -0.75 4.49 3.45 3hqjA1 SER 65 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 3hqjA1 SER 65 HB3 -0.07 0.04 0.06 -0.04 3.93 3.91 3hqjA1 GLY 66 H -0.05 0.54 -0.26 -0.55 8.43 8.10 3hqjA1 GLY 66 HA2 -0.01 -0.08 0.42 -0.51 4.01 3.83 3hqjA1 GLY 66 HA3 -0.02 0.13 0.33 -0.51 4.01 3.94 3hqjA1 SER 67 H -0.13 0.42 -0.46 -0.55 8.46 7.74 3hqjA1 SER 67 HA -0.04 0.05 0.67 -0.75 4.49 4.41 3hqjA1 SER 67 HB2 -0.02 -0.08 0.21 -0.04 3.95 4.02 3hqjA1 SER 67 HB3 -0.01 0.13 0.08 -0.04 3.93 4.08 3hqjA1 ARG 68 H -0.22 0.60 -0.49 -0.55 8.46 7.80 3hqjA1 ARG 68 HA -0.14 0.14 0.75 -0.75 4.34 4.34 3hqjA1 ARG 68 HB2 -0.41 0.07 0.12 -0.04 1.90 1.64 3hqjA1 ARG 68 HB3 -0.29 -0.08 0.08 -0.04 1.80 1.48 3hqjA1 ARG 68 HG2 -0.41 0.05 -0.24 -0.04 1.67 1.03 3hqjA1 ARG 68 HG3 -0.94 0.18 -0.13 -0.04 1.67 0.74 3hqjA1 ARG 68 HD2 -1.46 -0.03 -0.10 -0.04 3.22 1.58 3hqjA1 ARG 68 HD3 -1.18 -0.09 -0.06 -0.04 3.22 1.84 3hqjA1 PHE 69 H 0.09 0.23 -0.32 -0.55 8.34 7.78 3hqjA1 PHE 69 HA -0.08 -0.03 0.43 -0.75 4.62 4.18 3hqjA1 PHE 69 HB2 -0.06 0.17 0.15 -0.04 3.15 3.37 3hqjA1 PHE 69 HB3 -0.05 -0.01 0.07 -0.04 3.06 3.02 3hqjA1 PHE 69 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 3hqjA1 PHE 69 HE2 -0.03 -0.03 0.00 -0.04 7.38 7.29 3hqjA1 PHE 69 HZ -0.02 -0.04 0.01 -0.04 7.32 7.23 3hqjA1 ALA 70 H -0.60 0.10 0.20 -0.55 8.40 7.55 3hqjA1 ALA 70 HA -0.32 -0.04 0.33 -0.75 4.34 3.55 3hqjA1 ALA 70 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.29 3hqjA1 GLN 71 H -0.14 0.58 -0.40 -0.55 8.47 7.96 3hqjA1 GLN 71 HA -0.08 0.06 0.91 -0.75 4.36 4.51 3hqjA1 GLN 71 HB2 -0.13 0.15 0.01 -0.04 2.15 2.13 3hqjA1 GLN 71 HB3 -0.09 0.00 -0.00 -0.04 2.02 1.89 3hqjA1 GLN 71 HG2 -0.04 -0.07 -0.03 -0.04 2.40 2.22 3hqjA1 GLN 71 HG3 -0.05 0.12 -0.23 -0.04 2.39 2.19 3hqjA1 GLN 71 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 3hqjA1 GLN 71 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 3hqjA1 ARG 72 H -0.06 0.06 0.11 -0.55 8.46 8.01 3hqjA1 ARG 72 HA -0.07 0.06 0.53 -0.75 4.34 4.10 3hqjA1 ARG 72 HB2 -0.04 -0.05 0.15 -0.04 1.90 1.92 3hqjA1 ARG 72 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 3hqjA1 ARG 72 HG2 -0.03 0.14 0.02 -0.04 1.67 1.75 3hqjA1 ARG 72 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 3hqjA1 ARG 72 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 3hqjA1 ARG 72 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 3hqjA1 PRO 73 HA -0.17 0.06 0.39 -0.51 4.44 4.21 3hqjA1 PRO 73 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 3hqjA1 PRO 73 HB3 -0.07 0.00 0.08 -0.04 2.02 1.99 3hqjA1 PRO 73 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 3hqjA1 PRO 73 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 3hqjA1 PRO 73 HD2 -0.05 0.03 0.20 -0.04 3.68 3.82 3hqjA1 PRO 73 HD3 -0.08 0.17 0.27 -0.04 3.65 3.97 3hqjA1 MET 74 H -0.08 0.10 0.05 -0.55 8.47 7.99 3hqjA1 MET 74 HA -0.02 0.26 0.70 -0.75 4.52 4.72 3hqjA1 MET 74 HB2 -0.06 0.11 -0.12 -0.04 2.15 2.04 3hqjA1 MET 74 HB3 0.10 -0.02 0.03 -0.04 2.03 2.10 3hqjA1 MET 74 HG2 0.04 -0.06 0.00 -0.04 2.63 2.56 3hqjA1 MET 74 HG3 0.09 0.05 -0.05 -0.04 2.56 2.61 3hqjA1 MET 74 HE3 0.57 -0.00 -0.01 -0.04 2.10 2.61 3hqjA1 ILE 79 HA -0.06 -0.10 0.24 -0.75 4.18 3.50 3hqjA1 ILE 79 HB -0.08 0.03 -0.73 -0.04 1.89 1.07 3hqjA1 ILE 79 HG12 -0.20 0.02 -0.24 -0.04 1.49 1.03 3hqjA1 ILE 79 HG13 -0.12 -0.10 -0.17 -0.04 1.21 0.78 3hqjA1 ILE 79 HG23 -0.32 0.02 -0.04 -0.04 0.93 0.55 3hqjA1 ILE 79 HD13 -0.08 0.03 -0.21 -0.04 0.88 0.58 3hqjA1 HIS 80 H 0.05 0.21 0.11 -0.55 8.41 8.24 3hqjA1 HIS 80 HA -0.16 0.05 0.26 -0.75 4.63 4.03 3hqjA1 HIS 80 HB2 -0.00 -0.02 0.16 -0.04 3.26 3.36 3hqjA1 HIS 80 HB3 -0.17 0.11 0.07 -0.04 3.20 3.17 3hqjA1 HIS 80 HD2 -0.80 0.00 -0.02 -0.04 6.97 6.11 3hqjA1 HIS 80 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.67 3hqjA1 ARG 81 H 0.05 0.07 -0.13 -0.55 8.46 7.89 3hqjA1 ARG 81 HA 0.02 0.26 0.20 -0.75 4.34 4.06 3hqjA1 ARG 81 HB2 0.04 0.02 -0.02 -0.04 1.90 1.91 3hqjA1 ARG 81 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.64 3hqjA1 ARG 81 HG2 0.04 -0.05 -0.14 -0.04 1.67 1.48 3hqjA1 ARG 81 HG3 0.06 0.03 -0.37 -0.04 1.67 1.34 3hqjA1 ARG 81 HD2 0.05 0.05 -0.09 -0.04 3.22 3.19 3hqjA1 ARG 81 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.06 3hqjA1 ASP 82 H -0.03 0.24 -0.48 -0.55 8.40 7.58 3hqjA1 ASP 82 HA -0.02 0.03 0.38 -0.75 4.63 4.27 3hqjA1 ASP 82 HB2 -0.06 0.19 0.04 -0.04 2.71 2.84 3hqjA1 ASP 82 HB3 -0.05 0.14 0.11 -0.04 2.70 2.86 3hqjA1 ILE 83 H -0.05 0.45 -0.51 -0.55 8.25 7.59 3hqjA1 ILE 83 HA -0.06 0.10 0.80 -0.75 4.18 4.27 3hqjA1 ILE 83 HB -0.10 0.08 0.20 -0.04 1.89 2.02 3hqjA1 ILE 83 HG12 -0.13 0.10 -0.17 -0.04 1.49 1.25 3hqjA1 ILE 83 HG13 -0.19 -0.04 -0.10 -0.04 1.21 0.85 3hqjA1 ILE 83 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 3hqjA1 ILE 83 HD13 -0.13 -0.01 -0.17 -0.04 0.88 0.53 3hqjA1 GLU 84 H -0.02 0.73 0.15 -0.55 8.60 8.93 3hqjA1 GLU 84 HA 0.04 0.15 0.74 -0.75 4.29 4.47 3hqjA1 GLU 84 HB2 0.02 0.07 -0.04 -0.04 2.09 2.10 3hqjA1 GLU 84 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 3hqjA1 GLU 84 HG2 0.05 0.08 -0.52 -0.04 2.34 1.90 3hqjA1 GLU 84 HG3 0.07 -0.11 0.01 -0.04 2.34 2.27 3hqjA1 VAL 85 H 0.08 0.16 0.16 -0.55 8.24 8.10 3hqjA1 VAL 85 HA 0.04 0.17 0.71 -0.75 4.13 4.29 3hqjA1 VAL 85 HB 0.10 -0.05 0.14 -0.04 2.12 2.27 3hqjA1 VAL 85 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.78 3hqjA1 VAL 85 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 3hqjA1 VAL 86 H 0.03 0.92 0.35 -0.55 8.24 8.99 3hqjA1 VAL 86 HA 0.04 0.04 0.72 -0.75 4.13 4.17 3hqjA1 VAL 86 HB 0.03 0.05 0.03 -0.04 2.12 2.19 3hqjA1 VAL 86 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3hqjA1 VAL 86 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3hqjA1 THR 87 H 0.04 0.15 0.11 -0.55 8.28 8.02 3hqjA1 THR 87 HA 0.06 0.51 1.01 -0.75 4.39 5.21 3hqjA1 THR 87 HB 0.05 -0.10 -0.11 -0.04 4.32 4.12 3hqjA1 THR 87 HG23 0.06 0.01 -0.30 -0.04 1.22 0.94 3hqjA1 ASP 88 H 0.10 0.34 0.12 -0.55 8.40 8.42 3hqjA1 ASP 88 HA 0.06 0.23 0.71 -0.75 4.63 4.88 3hqjA1 ASP 88 HB2 0.26 -0.07 0.20 -0.04 2.71 3.06 3hqjA1 ASP 88 HB3 0.15 0.12 0.05 -0.04 2.70 2.98 3hqjA1 MET 89 H -0.03 0.16 0.15 -0.55 8.47 8.21 3hqjA1 MET 89 HA -0.23 0.18 0.41 -0.75 4.52 4.14 3hqjA1 MET 89 HB2 -1.27 -0.03 0.09 -0.04 2.15 0.90 3hqjA1 MET 89 HB3 -0.79 0.05 0.08 -0.04 2.03 1.32 3hqjA1 MET 89 HG2 -0.23 0.06 0.04 -0.04 2.63 2.45 3hqjA1 MET 89 HG3 -0.20 -0.04 0.07 -0.04 2.56 2.35 3hqjA1 MET 89 HE3 -0.31 -0.00 0.02 -0.04 2.10 1.77 3hqjA1 TRP 90 H 0.34 -0.04 -0.30 -0.55 7.97 7.42 3hqjA1 TRP 90 HA 0.01 0.25 0.78 -0.75 4.62 4.90 3hqjA1 TRP 90 HB2 0.01 -0.07 0.03 -0.04 3.23 3.16 3hqjA1 TRP 90 HB3 0.01 0.06 0.13 -0.04 3.23 3.39 3hqjA1 TRP 90 HD1 0.01 0.04 0.02 -0.04 7.22 7.24 3hqjA1 TRP 90 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 3hqjA1 TRP 90 HE3 0.01 -0.08 0.04 -0.04 7.59 7.52 3hqjA1 TRP 90 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 3hqjA1 TRP 90 HZ3 0.00 0.01 0.03 -0.04 7.13 7.13 3hqjA1 TRP 90 HH2 0.00 0.02 0.00 -0.04 7.19 7.18 3hqjA1 GLY 91 H 0.10 0.41 -0.39 -0.55 8.43 8.00 3hqjA1 GLY 91 HA2 0.06 0.09 0.20 -0.51 4.01 3.85 3hqjA1 GLY 91 HA3 0.08 0.12 0.43 -0.51 4.01 4.14 3hqjA1 ARG 92 H 0.18 -0.13 -0.24 -0.55 8.46 7.71 3hqjA1 ARG 92 HA 0.07 0.16 0.52 -0.75 4.34 4.34 3hqjA1 ARG 92 HB2 0.11 -0.14 0.05 -0.04 1.90 1.88 3hqjA1 ARG 92 HB3 0.06 0.15 0.03 -0.04 1.80 2.00 3hqjA1 ARG 92 HG2 0.07 0.09 -0.03 -0.04 1.67 1.77 3hqjA1 ARG 92 HG3 0.18 -0.15 -0.07 -0.04 1.67 1.59 3hqjA1 ARG 92 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.16 3hqjA1 ARG 92 HD3 0.01 0.08 0.01 -0.04 3.22 3.28 3hqjA1 PRO 93 HA 0.05 0.28 0.70 -0.51 4.44 4.95 3hqjA1 PRO 93 HB2 0.04 -0.02 -0.13 -0.04 2.28 2.13 3hqjA1 PRO 93 HB3 0.05 0.03 0.01 -0.04 2.02 2.06 3hqjA1 PRO 93 HG2 0.03 0.09 0.09 -0.04 2.03 2.20 3hqjA1 PRO 93 HG3 0.03 -0.06 0.08 -0.04 2.03 2.03 3hqjA1 PRO 93 HD2 0.04 0.04 0.29 -0.04 3.68 4.01 3hqjA1 PRO 93 HD3 0.05 0.25 0.29 -0.04 3.65 4.19 3hqjA1 ARG 94 H 0.04 0.62 0.33 -0.55 8.46 8.89 3hqjA1 ARG 94 HA 0.01 0.07 0.57 -0.75 4.34 4.24 3hqjA1 ARG 94 HB2 0.03 0.02 -0.16 -0.04 1.90 1.75 3hqjA1 ARG 94 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.71 3hqjA1 ARG 94 HG2 -0.01 0.17 -0.06 -0.04 1.67 1.73 3hqjA1 ARG 94 HG3 -0.01 0.02 0.13 -0.04 1.67 1.77 3hqjA1 ARG 94 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 3hqjA1 ARG 94 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 3hqjA1 VAL 95 H -0.02 0.18 0.12 -0.55 8.24 7.97 3hqjA1 VAL 95 HA -0.00 0.34 0.84 -0.75 4.13 4.55 3hqjA1 VAL 95 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 3hqjA1 VAL 95 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 3hqjA1 VAL 95 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3hqjA1 ARG 96 H -0.01 0.71 0.36 -0.55 8.46 8.98 3hqjA1 ARG 96 HA -0.02 0.14 0.80 -0.75 4.34 4.50 3hqjA1 ARG 96 HB2 -0.00 0.00 -0.01 -0.04 1.90 1.85 3hqjA1 ARG 96 HB3 0.00 -0.06 0.10 -0.04 1.80 1.81 3hqjA1 ARG 96 HG2 -0.01 0.14 -0.26 -0.04 1.67 1.49 3hqjA1 ARG 96 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 3hqjA1 ARG 96 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.04 3hqjA1 ARG 96 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.08 3hqjA1 LEU 97 H -0.04 0.18 0.11 -0.55 8.37 8.08 3hqjA1 LEU 97 HA -0.05 0.42 1.04 -0.75 4.35 5.01 3hqjA1 LEU 97 HB2 -0.07 0.00 0.03 -0.04 1.64 1.56 3hqjA1 LEU 97 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.43 3hqjA1 LEU 97 HG -0.07 -0.02 -0.11 -0.04 1.64 1.39 3hqjA1 LEU 97 HD13 -0.14 0.03 -0.16 -0.04 0.93 0.62 3hqjA1 LEU 97 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 3hqjA1 THR 98 H -0.04 0.55 0.33 -0.55 8.28 8.57 3hqjA1 THR 98 HA -0.03 0.17 0.60 -0.75 4.39 4.38 3hqjA1 THR 98 HB -0.01 -0.11 0.15 -0.04 4.32 4.31 3hqjA1 THR 98 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 3hqjA1 GLY 99 H -0.02 0.14 0.12 -0.55 8.43 8.13 3hqjA1 GLY 99 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 3hqjA1 GLY 99 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 3hqjA1 ALA 100 H 0.02 0.16 0.21 -0.55 8.40 8.25 3hqjA1 ALA 100 HA 0.01 0.10 0.36 -0.75 4.34 4.06 3hqjA1 ALA 100 HB3 0.18 0.03 0.13 -0.04 1.41 1.71 3hqjA1 ILE 101 H -0.02 0.13 0.03 -0.55 8.25 7.85 3hqjA1 ILE 101 HA -0.08 0.05 0.54 -0.75 4.18 3.94 3hqjA1 ILE 101 HB -0.28 0.05 -0.07 -0.04 1.89 1.55 3hqjA1 ILE 101 HG12 -0.13 0.06 -0.07 -0.04 1.49 1.31 3hqjA1 ILE 101 HG13 -0.08 -0.16 0.10 -0.04 1.21 1.03 3hqjA1 ILE 101 HG23 -0.33 0.00 -0.03 -0.04 0.93 0.52 3hqjA1 ILE 101 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.60 3hqjA1 ALA 102 H -0.06 0.31 -0.62 -0.55 8.40 7.48 3hqjA1 ALA 102 HA -0.11 0.09 0.26 -0.75 4.34 3.82 3hqjA1 ALA 102 HB3 -0.06 0.02 -0.34 -0.04 1.41 0.99 3hqjA1 GLU 103 H -0.08 0.22 -0.35 -0.55 8.60 7.84 3hqjA1 GLU 103 HA -0.12 0.06 0.46 -0.75 4.29 3.93 3hqjA1 GLU 103 HB2 -0.32 0.18 0.21 -0.04 2.09 2.12 3hqjA1 GLU 103 HB3 -0.28 -0.03 0.01 -0.04 1.99 1.65 3hqjA1 GLU 103 HG2 -0.10 -0.01 -0.01 -0.04 2.34 2.17 3hqjA1 GLU 103 HG3 -0.09 0.11 0.05 -0.04 2.34 2.36 3hqjA1 TYR 104 H -0.10 0.39 -0.00 -0.55 8.29 8.03 3hqjA1 TYR 104 HA -0.07 0.02 0.33 -0.75 4.56 4.08 3hqjA1 TYR 104 HB2 -0.67 0.04 0.12 -0.04 3.06 2.51 3hqjA1 TYR 104 HB3 -0.39 0.01 0.01 -0.04 2.98 2.58 3hqjA1 TYR 104 HD2 0.00 0.14 -0.11 -0.04 7.15 7.14 3hqjA1 TYR 104 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 3hqjA1 LEU 105 H -0.19 0.47 -0.41 -0.55 8.37 7.68 3hqjA1 LEU 105 HA -0.12 0.12 0.70 -0.75 4.35 4.30 3hqjA1 LEU 105 HB2 -0.24 0.13 0.03 -0.04 1.64 1.52 3hqjA1 LEU 105 HB3 -0.16 -0.03 0.14 -0.04 1.64 1.54 3hqjA1 LEU 105 HG -0.97 -0.06 -0.14 -0.04 1.64 0.43 3hqjA1 LEU 105 HD13 -0.31 -0.01 -0.11 -0.04 0.93 0.46 3hqjA1 LEU 105 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 3hqjA1 ALA 106 H -0.08 0.40 -0.46 -0.55 8.40 7.72 3hqjA1 ALA 106 HA -0.06 0.11 0.39 -0.75 4.34 4.02 3hqjA1 ALA 106 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 3hqjA1 ASP 107 H -0.02 0.10 -0.19 -0.55 8.40 7.74 3hqjA1 ASP 107 HA -0.02 0.20 0.84 -0.75 4.63 4.89 3hqjA1 ASP 107 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 3hqjA1 ASP 107 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 3hqjA1 VAL 108 H -0.03 0.45 -0.33 -0.55 8.24 7.78 3hqjA1 VAL 108 HA 0.00 0.19 0.57 -0.75 4.13 4.15 3hqjA1 VAL 108 HB -0.04 0.11 0.10 -0.04 2.12 2.24 3hqjA1 VAL 108 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 3hqjA1 VAL 108 HG23 0.05 -0.03 -0.10 -0.04 0.95 0.82 3hqjA1 THR 109 H -0.01 0.69 0.43 -0.55 8.28 8.84 3hqjA1 THR 109 HA -0.10 0.09 0.79 -0.75 4.39 4.41 3hqjA1 THR 109 HB -0.03 0.00 0.20 -0.04 4.32 4.46 3hqjA1 THR 109 HG23 -0.33 -0.02 -0.07 -0.04 1.22 0.76 3hqjA1 ILE 110 H -0.17 0.20 0.20 -0.55 8.25 7.94 3hqjA1 ILE 110 HA -0.07 0.25 1.07 -0.75 4.18 4.68 3hqjA1 ILE 110 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 3hqjA1 ILE 110 HG12 -0.04 0.00 -0.14 -0.04 1.49 1.28 3hqjA1 ILE 110 HG13 -0.07 0.08 -0.30 -0.04 1.21 0.88 3hqjA1 ILE 110 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.59 3hqjA1 ILE 110 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 3hqjA1 HIS 111 H 0.05 0.75 0.36 -0.55 8.41 9.03 3hqjA1 HIS 111 HA 0.00 0.14 0.96 -0.75 4.63 4.98 3hqjA1 HIS 111 HB2 0.00 -0.04 0.19 -0.04 3.26 3.37 3hqjA1 HIS 111 HB3 0.00 0.01 0.07 -0.04 3.20 3.24 3hqjA1 HIS 111 HD2 0.01 0.11 -0.10 -0.04 6.97 6.94 3hqjA1 HIS 111 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 3hqjA1 VAL 112 H 0.06 0.26 0.22 -0.55 8.24 8.23 3hqjA1 VAL 112 HA 0.04 0.32 1.09 -0.75 4.13 4.83 3hqjA1 VAL 112 HB 0.02 0.03 0.05 -0.04 2.12 2.17 3hqjA1 VAL 112 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.70 3hqjA1 VAL 112 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 3hqjA1 SER 113 H 0.02 0.56 0.38 -0.55 8.46 8.87 3hqjA1 SER 113 HA 0.01 0.12 0.59 -0.75 4.49 4.45 3hqjA1 SER 113 HB2 0.01 0.07 -0.03 -0.04 3.95 3.97 3hqjA1 SER 113 HB3 0.00 -0.07 0.04 -0.04 3.93 3.86 3hqjA1 LEU 114 H -0.02 0.24 0.24 -0.55 8.37 8.28 3hqjA1 LEU 114 HA -0.03 0.27 1.12 -0.75 4.35 4.95 3hqjA1 LEU 114 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 3hqjA1 LEU 114 HB3 -0.07 0.01 -0.00 -0.04 1.64 1.53 3hqjA1 LEU 114 HG 0.01 0.14 -0.04 -0.04 1.64 1.72 3hqjA1 LEU 114 HD13 0.02 -0.00 -0.34 -0.04 0.93 0.56 3hqjA1 LEU 114 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 3hqjA1 THR 115 H -0.09 0.66 0.44 -0.55 8.28 8.74 3hqjA1 THR 115 HA -0.26 0.11 0.54 -0.75 4.39 4.03 3hqjA1 THR 115 HB -0.06 0.09 -0.11 -0.04 4.32 4.20 3hqjA1 THR 115 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 3hqjA1 HIS 116 H -0.25 0.27 0.16 -0.55 8.41 8.05 3hqjA1 HIS 116 HA -0.02 0.21 0.75 -0.75 4.63 4.82 3hqjA1 HIS 116 HB2 -0.07 -0.01 -0.06 -0.04 3.26 3.08 3hqjA1 HIS 116 HB3 -0.06 0.03 0.15 -0.04 3.20 3.27 3hqjA1 HIS 116 HD2 -0.10 0.12 -0.15 -0.04 6.97 6.80 3hqjA1 HIS 116 HE1 0.06 0.04 -0.01 -0.04 7.75 7.79 3hqjA1 GLU 117 H 0.06 0.78 0.21 -0.55 8.60 9.10 3hqjA1 GLU 117 HA 0.05 0.11 0.92 -0.75 4.29 4.62 3hqjA1 GLU 117 HB2 0.03 0.03 -0.15 -0.04 2.09 1.96 3hqjA1 GLU 117 HB3 0.03 0.00 0.09 -0.04 1.99 2.06 3hqjA1 GLU 117 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3hqjA1 GLU 117 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 3hqjA1 GLY 118 H 0.02 0.17 0.13 -0.55 8.43 8.21 3hqjA1 GLY 118 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3hqjA1 GLY 118 HA3 0.01 0.02 0.49 -0.51 4.01 4.02 3hqjA1 ASP 119 H 0.01 0.15 0.25 -0.55 8.40 8.26 3hqjA1 ASP 119 HA 0.01 0.11 0.50 -0.75 4.63 4.50 3hqjA1 ASP 119 HB2 0.02 -0.08 0.25 -0.04 2.71 2.86 3hqjA1 ASP 119 HB3 0.01 0.02 0.14 -0.04 2.70 2.82 3hqjA1 THR 120 H 0.02 0.50 -0.40 -0.55 8.28 7.86 3hqjA1 THR 120 HA 0.03 0.21 1.21 -0.75 4.39 5.09 3hqjA1 THR 120 HB 0.02 0.04 0.10 -0.04 4.32 4.45 3hqjA1 THR 120 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 3hqjA1 ALA 121 H 0.03 0.65 0.39 -0.55 8.40 8.92 3hqjA1 ALA 121 HA 0.05 0.20 1.14 -0.75 4.34 4.98 3hqjA1 ALA 121 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 3hqjA1 ALA 122 H -0.01 0.73 0.43 -0.55 8.40 9.01 3hqjA1 ALA 122 HA 0.02 0.26 0.88 -0.75 4.34 4.76 3hqjA1 ALA 122 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 3hqjA1 ALA 123 H 0.01 0.46 0.38 -0.55 8.40 8.70 3hqjA1 ALA 123 HA -0.01 0.25 0.85 -0.75 4.34 4.67 3hqjA1 ALA 123 HB3 0.00 0.03 -0.22 -0.04 1.41 1.18 3hqjA1 VAL 124 H 0.00 0.52 0.39 -0.55 8.24 8.60 3hqjA1 VAL 124 HA 0.01 0.32 1.05 -0.75 4.13 4.76 3hqjA1 VAL 124 HB 0.00 -0.05 -0.02 -0.04 2.12 2.02 3hqjA1 VAL 124 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3hqjA1 VAL 124 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 3hqjA1 ALA 125 H 0.01 0.57 0.37 -0.55 8.40 8.80 3hqjA1 ALA 125 HA 0.03 0.35 1.01 -0.75 4.34 4.98 3hqjA1 ALA 125 HB3 0.01 0.01 -0.21 -0.04 1.41 1.18 3hqjA1 ILE 126 H 0.08 0.69 0.35 -0.55 8.25 8.82 3hqjA1 ILE 126 HA 0.05 0.25 1.07 -0.75 4.18 4.80 3hqjA1 ILE 126 HB 0.11 -0.06 0.14 -0.04 1.89 2.03 3hqjA1 ILE 126 HG12 0.02 0.04 -0.01 -0.04 1.49 1.51 3hqjA1 ILE 126 HG13 0.03 -0.10 -0.34 -0.04 1.21 0.77 3hqjA1 ILE 126 HG23 0.05 0.02 -0.05 -0.04 0.93 0.91 3hqjA1 ILE 126 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 3hqjA1 LEU 127 H 0.07 0.55 0.28 -0.55 8.37 8.73 3hqjA1 LEU 127 HA 0.05 0.32 1.03 -0.75 4.35 5.00 3hqjA1 LEU 127 HB2 0.10 -0.03 0.05 -0.04 1.64 1.72 3hqjA1 LEU 127 HB3 0.09 0.03 -0.04 -0.04 1.64 1.69 3hqjA1 LEU 127 HG 0.02 0.06 -0.09 -0.04 1.64 1.60 3hqjA1 LEU 127 HD13 0.04 -0.00 -0.32 -0.04 0.93 0.61 3hqjA1 LEU 127 HD23 0.16 0.00 -0.20 -0.04 0.89 0.80 3hqjA1 GLU 128 H 0.05 0.62 0.36 -0.55 8.60 9.08 3hqjA1 GLU 128 HA 0.06 0.14 1.02 -0.75 4.29 4.77 3hqjA1 GLU 128 HB2 0.13 -0.05 -0.18 -0.04 2.09 1.94 3hqjA1 GLU 128 HB3 0.16 0.01 0.09 -0.04 1.99 2.21 3hqjA1 GLU 128 HG2 0.07 0.08 -0.20 -0.04 2.34 2.25 3hqjA1 GLU 128 HG3 0.06 0.08 -0.06 -0.04 2.34 2.38 3hqjA1 ALA 129 H 0.05 0.68 0.27 -0.55 8.40 8.85 3hqjA1 ALA 129 HA 0.03 0.18 1.00 -0.75 4.34 4.80 3hqjA1 ALA 129 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.40 3hqjA1 PRO 130 HA 0.02 0.25 0.67 -0.51 4.44 4.87 3hqjA1 PRO 130 HB2 0.01 -0.02 0.10 -0.04 2.28 2.33 3hqjA1 PRO 130 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 3hqjA1 PRO 130 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 3hqjA1 PRO 130 HG3 0.01 0.08 -0.15 -0.04 2.03 1.94 3hqjA1 PRO 130 HD2 0.02 0.04 0.12 -0.04 3.68 3.83 3hqjA1 PRO 130 HD3 0.02 0.27 0.12 -0.04 3.65 4.02