============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 6 0.900 1.888 59.235 40.365 -99.200 -91.000 PHE 14 1.000 8.597 47.625 29.421 -99.200 -91.000 HIS 15 0.900 7.045 53.138 23.901 -99.200 -91.000 TYR 17 0.840 15.258 53.640 30.477 -99.200 -91.000 HIS 23 0.900 9.107 43.964 20.579 -99.200 -91.000 PHE 24 1.000 10.954 49.427 17.182 -99.200 -91.000 PHE 57 1.000 17.978 39.831 30.929 -99.200 -91.000 PHE 70 1.000 3.950 47.177 31.354 -99.200 -91.000 PHE 73 1.000 9.384 47.569 33.917 -99.200 -91.000 HIS 85 0.900 4.542 50.143 52.922 -99.200 -91.000 TYR 86 0.840 11.931 47.345 54.580 -99.200 -91.000 HIS 87 0.900 12.495 53.694 49.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gqmJ1 THR 1 HA -0.00 0.03 0.19 -0.75 4.39 3.86 1gqmJ1 THR 1 HB 0.01 -0.05 0.12 -0.04 4.32 4.37 1gqmJ1 THR 1 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1gqmJ1 LYS 2 H 0.01 0.16 0.11 -0.55 8.42 8.14 1gqmJ1 LYS 2 HA -0.10 0.14 0.57 -0.75 4.32 4.18 1gqmJ1 LYS 2 HB2 0.05 -0.01 0.14 -0.04 1.87 2.01 1gqmJ1 LYS 2 HB3 0.08 0.05 0.02 -0.04 1.79 1.89 1gqmJ1 LYS 2 HG2 -0.04 0.03 0.02 -0.04 1.46 1.44 1gqmJ1 LYS 2 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 1gqmJ1 LYS 2 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 1gqmJ1 LYS 2 HD3 0.11 0.00 0.01 -0.04 1.68 1.76 1gqmJ1 LYS 2 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 1gqmJ1 LYS 2 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1gqmJ1 LEU 3 H 0.05 0.12 -0.02 -0.55 8.37 7.97 1gqmJ1 LEU 3 HA 0.17 0.10 0.34 -0.75 4.35 4.21 1gqmJ1 LEU 3 HB2 0.05 -0.01 0.14 -0.04 1.64 1.78 1gqmJ1 LEU 3 HB3 0.05 0.04 -0.02 -0.04 1.64 1.67 1gqmJ1 LEU 3 HG 0.07 0.02 0.04 -0.04 1.64 1.73 1gqmJ1 LEU 3 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1gqmJ1 LEU 3 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 1gqmJ1 GLU 4 H 0.02 0.08 -0.27 -0.55 8.60 7.88 1gqmJ1 GLU 4 HA 0.03 -0.01 0.30 -0.75 4.29 3.86 1gqmJ1 GLU 4 HB2 0.00 0.17 0.06 -0.04 2.09 2.28 1gqmJ1 GLU 4 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 1gqmJ1 GLU 4 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 1gqmJ1 GLU 4 HG3 0.02 -0.10 0.02 -0.04 2.34 2.24 1gqmJ1 GLU 5 H -0.06 0.37 -0.33 -0.55 8.60 8.04 1gqmJ1 GLU 5 HA -0.04 0.00 0.40 -0.75 4.29 3.89 1gqmJ1 GLU 5 HB2 -0.25 0.05 0.18 -0.04 2.09 2.03 1gqmJ1 GLU 5 HB3 -0.14 -0.05 0.04 -0.04 1.99 1.80 1gqmJ1 GLU 5 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.21 1gqmJ1 GLU 5 HG3 -0.06 0.50 0.12 -0.04 2.34 2.86 1gqmJ1 HIS 6 H -0.16 0.64 0.03 -0.55 8.41 8.38 1gqmJ1 HIS 6 HA 0.05 0.04 0.56 -0.75 4.63 4.52 1gqmJ1 HIS 6 HB2 0.04 0.06 0.14 -0.04 3.26 3.46 1gqmJ1 HIS 6 HB3 0.05 -0.03 0.06 -0.04 3.20 3.23 1gqmJ1 HIS 6 HD2 0.03 -0.06 -0.14 -0.04 6.97 6.75 1gqmJ1 HIS 6 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 1gqmJ1 LEU 7 H 0.10 0.55 -0.12 -0.55 8.37 8.35 1gqmJ1 LEU 7 HA 0.12 0.01 0.43 -0.75 4.35 4.16 1gqmJ1 LEU 7 HB2 0.06 0.10 0.12 -0.04 1.64 1.88 1gqmJ1 LEU 7 HB3 0.09 -0.05 0.04 -0.04 1.64 1.68 1gqmJ1 LEU 7 HG 0.07 0.15 -0.09 -0.04 1.64 1.73 1gqmJ1 LEU 7 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1gqmJ1 LEU 7 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 1gqmJ1 GLU 8 H 0.04 0.70 -0.03 -0.55 8.60 8.76 1gqmJ1 GLU 8 HA 0.03 -0.04 0.33 -0.75 4.29 3.85 1gqmJ1 GLU 8 HB2 0.01 0.15 0.16 -0.04 2.09 2.36 1gqmJ1 GLU 8 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 1gqmJ1 GLU 8 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.31 1gqmJ1 GLU 8 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1gqmJ1 GLY 9 H 0.07 0.57 -0.38 -0.55 8.43 8.14 1gqmJ1 GLY 9 HA2 0.08 -0.03 0.43 -0.51 4.01 3.98 1gqmJ1 GLY 9 HA3 0.11 0.08 0.34 -0.51 4.01 4.02 1gqmJ1 ILE 10 H 0.16 0.56 -0.02 -0.55 8.25 8.40 1gqmJ1 ILE 10 HA 0.24 0.00 0.47 -0.75 4.18 4.14 1gqmJ1 ILE 10 HB 0.21 0.13 0.22 -0.04 1.89 2.41 1gqmJ1 ILE 10 HG12 0.16 -0.03 0.04 -0.04 1.49 1.61 1gqmJ1 ILE 10 HG13 0.16 0.04 0.07 -0.04 1.21 1.44 1gqmJ1 ILE 10 HG23 0.32 -0.03 -0.06 -0.04 0.93 1.12 1gqmJ1 ILE 10 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.89 1gqmJ1 VAL 11 H 0.15 0.55 -0.21 -0.55 8.24 8.19 1gqmJ1 VAL 11 HA 0.20 -0.02 0.34 -0.75 4.13 3.89 1gqmJ1 VAL 11 HB 0.01 0.15 0.16 -0.04 2.12 2.40 1gqmJ1 VAL 11 HG13 -0.18 -0.02 -0.09 -0.04 0.97 0.64 1gqmJ1 VAL 11 HG23 -0.14 0.00 -0.00 -0.04 0.95 0.77 1gqmJ1 ASN 12 H 0.09 0.63 -0.07 -0.55 8.53 8.64 1gqmJ1 ASN 12 HA 0.07 -0.01 0.46 -0.75 4.76 4.52 1gqmJ1 ASN 12 HB2 0.07 0.13 0.18 -0.04 2.88 3.22 1gqmJ1 ASN 12 HB3 0.05 -0.04 0.04 -0.04 2.79 2.80 1gqmJ1 ASN 12 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.90 1gqmJ1 ASN 12 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 1gqmJ1 ILE 13 H 0.19 0.49 -0.25 -0.55 8.25 8.13 1gqmJ1 ILE 13 HA 0.17 0.04 0.30 -0.75 4.18 3.94 1gqmJ1 ILE 13 HB 0.25 0.09 0.18 -0.04 1.89 2.37 1gqmJ1 ILE 13 HG12 0.21 -0.01 0.00 -0.04 1.49 1.66 1gqmJ1 ILE 13 HG13 0.17 -0.03 0.02 -0.04 1.21 1.33 1gqmJ1 ILE 13 HG23 0.32 -0.01 -0.22 -0.04 0.93 0.97 1gqmJ1 ILE 13 HD13 0.15 0.04 -0.01 -0.04 0.88 1.02 1gqmJ1 PHE 14 H 0.36 0.57 -0.10 -0.55 8.34 8.62 1gqmJ1 PHE 14 HA -0.15 -0.01 0.36 -0.75 4.62 4.07 1gqmJ1 PHE 14 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 1gqmJ1 PHE 14 HB3 0.09 0.15 0.22 -0.04 3.06 3.48 1gqmJ1 PHE 14 HD2 -0.99 0.03 -0.05 -0.04 7.28 6.24 1gqmJ1 PHE 14 HE2 -0.07 0.04 -0.10 -0.04 7.38 7.21 1gqmJ1 PHE 14 HZ 0.08 -0.04 -0.14 -0.04 7.32 7.18 1gqmJ1 HIS 15 H 0.32 0.65 -0.09 -0.55 8.41 8.75 1gqmJ1 HIS 15 HA -0.08 -0.02 0.34 -0.75 4.63 4.11 1gqmJ1 HIS 15 HB2 0.06 0.07 0.15 -0.04 3.26 3.50 1gqmJ1 HIS 15 HB3 0.00 0.18 0.14 -0.04 3.20 3.48 1gqmJ1 HIS 15 HD2 0.04 -0.05 0.00 -0.04 6.97 6.92 1gqmJ1 HIS 15 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.58 1gqmJ1 GLN 16 H 0.09 0.40 -0.51 -0.55 8.47 7.90 1gqmJ1 GLN 16 HA -0.13 -0.04 0.25 -0.75 4.36 3.68 1gqmJ1 GLN 16 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 1gqmJ1 GLN 16 HB3 -0.14 0.13 0.10 -0.04 2.02 2.07 1gqmJ1 GLN 16 HG2 -0.37 -0.03 0.08 -0.04 2.40 2.03 1gqmJ1 GLN 16 HG3 -0.12 -0.05 0.06 -0.04 2.39 2.23 1gqmJ1 GLN 16 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 1gqmJ1 GLN 16 HE22 -0.26 -0.02 -0.01 -0.04 7.69 7.36 1gqmJ1 TYR 17 H -0.02 0.63 -0.24 -0.55 8.29 8.11 1gqmJ1 TYR 17 HA -0.10 0.17 1.08 -0.75 4.56 4.96 1gqmJ1 TYR 17 HB2 -0.17 0.05 0.05 -0.04 3.06 2.95 1gqmJ1 TYR 17 HB3 -0.10 -0.10 0.07 -0.04 2.98 2.82 1gqmJ1 TYR 17 HD2 -0.03 0.16 0.02 -0.04 7.15 7.26 1gqmJ1 TYR 17 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1gqmJ1 SER 18 H -0.29 0.44 0.05 -0.55 8.46 8.12 1gqmJ1 SER 18 HA -0.15 0.00 0.54 -0.75 4.49 4.13 1gqmJ1 SER 18 HB2 -0.20 -0.12 -0.27 -0.04 3.95 3.32 1gqmJ1 SER 18 HB3 -0.77 -0.09 -0.15 -0.04 3.93 2.88 1gqmJ1 VAL 19 H -0.27 0.33 -0.09 -0.55 8.24 7.66 1gqmJ1 VAL 19 HA -0.06 0.13 0.63 -0.75 4.13 4.07 1gqmJ1 VAL 19 HB -0.42 -0.07 0.08 -0.04 2.12 1.67 1gqmJ1 VAL 19 HG13 -0.53 0.03 0.05 -0.04 0.97 0.47 1gqmJ1 VAL 19 HG23 -0.23 0.02 -0.16 -0.04 0.95 0.54 1gqmJ1 ARG 20 H -0.09 0.20 -0.43 -0.55 8.46 7.59 1gqmJ1 ARG 20 HA -0.07 0.02 0.30 -0.75 4.34 3.84 1gqmJ1 ARG 20 HB2 -0.02 0.09 0.10 -0.04 1.90 2.02 1gqmJ1 ARG 20 HB3 -0.02 -0.08 -0.07 -0.04 1.80 1.59 1gqmJ1 ARG 20 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.56 1gqmJ1 ARG 20 HG3 -0.11 0.03 0.03 -0.04 1.67 1.58 1gqmJ1 ARG 20 HD2 -0.03 0.09 0.15 -0.04 3.22 3.39 1gqmJ1 ARG 20 HD3 -0.00 -0.09 0.05 -0.04 3.22 3.13 1gqmJ1 LYS 21 H 0.02 0.30 -0.22 -0.55 8.42 7.96 1gqmJ1 LYS 21 HA 0.05 0.17 0.76 -0.75 4.32 4.55 1gqmJ1 LYS 21 HB2 0.02 -0.09 -0.07 -0.04 1.87 1.68 1gqmJ1 LYS 21 HB3 0.02 -0.04 0.07 -0.04 1.79 1.81 1gqmJ1 LYS 21 HG2 0.00 -0.02 -1.03 -0.04 1.46 0.37 1gqmJ1 LYS 21 HG3 0.01 -0.09 -0.15 -0.04 1.46 1.19 1gqmJ1 LYS 21 HD2 0.00 -0.09 -0.06 -0.04 1.69 1.50 1gqmJ1 LYS 21 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1gqmJ1 LYS 21 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1gqmJ1 LYS 21 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 1gqmJ1 GLY 22 H 0.05 0.08 0.11 -0.55 8.43 8.12 1gqmJ1 GLY 22 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 1gqmJ1 GLY 22 HA3 0.04 -0.02 0.39 -0.51 4.01 3.91 1gqmJ1 HIS 23 H 0.10 0.03 0.18 -0.55 8.41 8.17 1gqmJ1 HIS 23 HA -0.34 0.03 0.50 -0.75 4.63 4.07 1gqmJ1 HIS 23 HB2 -0.10 0.02 0.09 -0.04 3.26 3.23 1gqmJ1 HIS 23 HB3 -0.03 0.01 0.12 -0.04 3.20 3.25 1gqmJ1 HIS 23 HD2 0.04 -0.40 -0.55 -0.04 6.97 6.01 1gqmJ1 HIS 23 HE1 0.03 0.07 -0.02 -0.04 7.75 7.78 1gqmJ1 PHE 24 H -0.89 0.05 0.18 -0.55 8.34 7.12 1gqmJ1 PHE 24 HA -0.15 0.31 0.33 -0.75 4.62 4.36 1gqmJ1 PHE 24 HB2 -0.30 -0.10 0.10 -0.04 3.15 2.81 1gqmJ1 PHE 24 HB3 -0.18 0.01 0.02 -0.04 3.06 2.88 1gqmJ1 PHE 24 HD2 -0.11 0.06 -0.07 -0.04 7.28 7.11 1gqmJ1 PHE 24 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 1gqmJ1 PHE 24 HZ -0.05 -0.03 0.00 -0.04 7.32 7.21 1gqmJ1 ASP 25 H -0.66 0.02 -0.12 -0.55 8.40 7.09 1gqmJ1 ASP 25 HA 0.19 0.30 0.86 -0.75 4.63 5.23 1gqmJ1 ASP 25 HB2 0.27 -0.01 0.02 -0.04 2.71 2.95 1gqmJ1 ASP 25 HB3 0.47 -0.06 0.10 -0.04 2.70 3.17 1gqmJ1 THR 26 H 0.56 0.41 -0.44 -0.55 8.28 8.27 1gqmJ1 THR 26 HA 0.20 0.17 0.75 -0.75 4.39 4.75 1gqmJ1 THR 26 HB 0.07 -0.02 -0.11 -0.04 4.32 4.22 1gqmJ1 THR 26 HG23 -0.24 -0.05 -0.24 -0.04 1.22 0.66 1gqmJ1 LEU 27 H 0.13 0.73 0.29 -0.55 8.37 8.98 1gqmJ1 LEU 27 HA -0.02 0.19 0.71 -0.75 4.35 4.47 1gqmJ1 LEU 27 HB2 0.19 0.09 0.28 -0.04 1.64 2.15 1gqmJ1 LEU 27 HB3 0.12 -0.00 -0.05 -0.04 1.64 1.66 1gqmJ1 LEU 27 HG -0.32 0.00 -0.11 -0.04 1.64 1.17 1gqmJ1 LEU 27 HD13 0.20 -0.02 -0.08 -0.04 0.93 1.00 1gqmJ1 LEU 27 HD23 -0.22 0.03 -0.25 -0.04 0.89 0.40 1gqmJ1 SER 28 H 0.03 0.22 0.22 -0.55 8.46 8.38 1gqmJ1 SER 28 HA 0.09 0.31 0.79 -0.75 4.49 4.92 1gqmJ1 SER 28 HB2 -0.01 0.05 0.18 -0.04 3.95 4.13 1gqmJ1 SER 28 HB3 0.02 0.20 0.12 -0.04 3.93 4.23 1gqmJ1 LYS 29 H -0.23 0.27 0.16 -0.55 8.42 8.07 1gqmJ1 LYS 29 HA -1.06 0.11 0.31 -0.75 4.32 2.93 1gqmJ1 LYS 29 HB2 -0.60 0.07 0.17 -0.04 1.87 1.46 1gqmJ1 LYS 29 HB3 -0.33 -0.00 0.07 -0.04 1.79 1.49 1gqmJ1 LYS 29 HG2 -0.64 -0.00 0.01 -0.04 1.46 0.79 1gqmJ1 LYS 29 HG3 -1.56 0.04 0.02 -0.04 1.46 -0.09 1gqmJ1 LYS 29 HD2 -0.15 0.03 -0.01 -0.04 1.69 1.53 1gqmJ1 LYS 29 HD3 -0.19 -0.01 -0.03 -0.04 1.68 1.42 1gqmJ1 LYS 29 HE2 -0.12 -0.01 -0.10 -0.04 2.99 2.72 1gqmJ1 LYS 29 HE3 -0.18 0.02 -0.10 -0.04 2.99 2.69 1gqmJ1 GLY 30 H -0.14 0.09 -0.12 -0.55 8.43 7.71 1gqmJ1 GLY 30 HA2 -0.08 0.10 0.36 -0.51 4.01 3.88 1gqmJ1 GLY 30 HA3 -0.05 0.09 0.25 -0.51 4.01 3.78 1gqmJ1 GLU 31 H -0.03 -0.01 -0.19 -0.55 8.60 7.82 1gqmJ1 GLU 31 HA 0.04 0.10 0.49 -0.75 4.29 4.17 1gqmJ1 GLU 31 HB2 0.00 -0.18 0.20 -0.04 2.09 2.07 1gqmJ1 GLU 31 HB3 0.03 0.20 0.06 -0.04 1.99 2.24 1gqmJ1 GLU 31 HG2 0.02 0.05 0.13 -0.04 2.34 2.50 1gqmJ1 GLU 31 HG3 0.01 -0.18 0.10 -0.04 2.34 2.22 1gqmJ1 LEU 32 H -0.02 0.79 -0.20 -0.55 8.37 8.39 1gqmJ1 LEU 32 HA 0.02 0.01 0.34 -0.75 4.35 3.96 1gqmJ1 LEU 32 HB2 0.16 -0.02 -0.02 -0.04 1.64 1.72 1gqmJ1 LEU 32 HB3 0.03 0.12 0.07 -0.04 1.64 1.83 1gqmJ1 LEU 32 HG 0.11 -0.04 -0.15 -0.04 1.64 1.52 1gqmJ1 LEU 32 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.08 1gqmJ1 LEU 32 HD23 0.33 0.00 -0.10 -0.04 0.89 1.09 1gqmJ1 LYS 33 H -0.06 0.52 -0.22 -0.55 8.42 8.11 1gqmJ1 LYS 33 HA -0.02 -0.03 0.28 -0.75 4.32 3.80 1gqmJ1 LYS 33 HB2 -0.05 -0.04 0.07 -0.04 1.87 1.81 1gqmJ1 LYS 33 HB3 -0.05 0.10 0.21 -0.04 1.79 2.01 1gqmJ1 LYS 33 HG2 -0.01 0.02 -0.19 -0.04 1.46 1.24 1gqmJ1 LYS 33 HG3 -0.01 -0.05 -0.07 -0.04 1.46 1.29 1gqmJ1 LYS 33 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1gqmJ1 LYS 33 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 1gqmJ1 LYS 33 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1gqmJ1 LYS 33 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1gqmJ1 GLN 34 H -0.02 0.47 -0.24 -0.55 8.47 8.14 1gqmJ1 GLN 34 HA 0.01 -0.02 0.36 -0.75 4.36 3.96 1gqmJ1 GLN 34 HB2 0.10 0.17 0.23 -0.04 2.15 2.61 1gqmJ1 GLN 34 HB3 0.26 -0.01 -0.02 -0.04 2.02 2.20 1gqmJ1 GLN 34 HG2 0.08 -0.03 0.02 -0.04 2.40 2.43 1gqmJ1 GLN 34 HG3 0.04 -0.01 0.04 -0.04 2.39 2.41 1gqmJ1 GLN 34 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1gqmJ1 GLN 34 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1gqmJ1 LEU 35 H -0.27 0.53 -0.07 -0.55 8.37 8.01 1gqmJ1 LEU 35 HA -0.95 0.02 0.37 -0.75 4.35 3.03 1gqmJ1 LEU 35 HB2 -1.03 0.02 0.06 -0.04 1.64 0.66 1gqmJ1 LEU 35 HB3 -0.22 0.03 0.14 -0.04 1.64 1.55 1gqmJ1 LEU 35 HG -0.21 -0.02 -0.04 -0.04 1.64 1.32 1gqmJ1 LEU 35 HD13 0.12 0.01 -0.10 -0.04 0.93 0.92 1gqmJ1 LEU 35 HD23 0.17 -0.01 -0.30 -0.04 0.89 0.71 1gqmJ1 LEU 36 H -0.06 0.84 -0.07 -0.55 8.37 8.53 1gqmJ1 LEU 36 HA 0.00 -0.03 0.31 -0.75 4.35 3.88 1gqmJ1 LEU 36 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1gqmJ1 LEU 36 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 1gqmJ1 LEU 36 HG 0.05 0.11 0.03 -0.04 1.64 1.79 1gqmJ1 LEU 36 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1gqmJ1 LEU 36 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1gqmJ1 THR 37 H -0.02 0.58 -0.01 -0.55 8.28 8.28 1gqmJ1 THR 37 HA 0.01 -0.02 0.18 -0.75 4.39 3.80 1gqmJ1 THR 37 HB 0.01 -0.05 -0.01 -0.04 4.32 4.23 1gqmJ1 THR 37 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 1gqmJ1 LYS 38 H -0.02 0.40 -0.29 -0.55 8.42 7.96 1gqmJ1 LYS 38 HA 0.03 0.16 1.00 -0.75 4.32 4.76 1gqmJ1 LYS 38 HB2 0.05 -0.03 -0.02 -0.04 1.87 1.84 1gqmJ1 LYS 38 HB3 0.09 0.09 -0.01 -0.04 1.79 1.92 1gqmJ1 LYS 38 HG2 0.09 -0.02 0.02 -0.04 1.46 1.52 1gqmJ1 LYS 38 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1gqmJ1 LYS 38 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 1gqmJ1 LYS 38 HD3 0.19 0.02 -0.05 -0.04 1.68 1.80 1gqmJ1 LYS 38 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 1gqmJ1 LYS 38 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1gqmJ1 GLU 39 H -0.01 0.51 0.11 -0.55 8.60 8.66 1gqmJ1 GLU 39 HA 0.06 0.21 1.10 -0.75 4.29 4.90 1gqmJ1 GLU 39 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 1gqmJ1 GLU 39 HB3 0.09 -0.08 0.10 -0.04 1.99 2.06 1gqmJ1 GLU 39 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 1gqmJ1 GLU 39 HG3 0.06 -0.06 -0.01 -0.04 2.34 2.29 1gqmJ1 LEU 40 H 0.02 0.73 0.21 -0.55 8.37 8.78 1gqmJ1 LEU 40 HA 0.04 0.27 1.11 -0.75 4.35 5.02 1gqmJ1 LEU 40 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 1gqmJ1 LEU 40 HB3 0.02 -0.14 0.18 -0.04 1.64 1.66 1gqmJ1 LEU 40 HG 0.04 0.05 -0.51 -0.04 1.64 1.18 1gqmJ1 LEU 40 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1gqmJ1 LEU 40 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1gqmJ1 ALA 41 H 0.02 0.18 -0.29 -0.55 8.40 7.77 1gqmJ1 ALA 41 HA 0.02 0.01 0.32 -0.75 4.34 3.93 1gqmJ1 ALA 41 HB3 0.02 0.08 0.00 -0.04 1.41 1.47 1gqmJ1 ASN 42 H 0.03 0.13 -0.48 -0.55 8.53 7.65 1gqmJ1 ASN 42 HA 0.02 0.23 0.91 -0.75 4.76 5.16 1gqmJ1 ASN 42 HB2 -0.01 0.03 0.03 -0.04 2.88 2.89 1gqmJ1 ASN 42 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 1gqmJ1 ASN 42 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 1gqmJ1 ASN 42 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 1gqmJ1 THR 43 H 0.05 0.37 -0.27 -0.55 8.28 7.88 1gqmJ1 THR 43 HA 0.22 0.21 0.92 -0.75 4.39 4.99 1gqmJ1 THR 43 HB 0.05 0.05 0.09 -0.04 4.32 4.46 1gqmJ1 THR 43 HG23 0.08 -0.02 -0.04 -0.04 1.22 1.19 1gqmJ1 ILE 44 H 0.04 0.32 0.13 -0.55 8.25 8.19 1gqmJ1 ILE 44 HA 0.03 0.15 0.91 -0.75 4.18 4.51 1gqmJ1 ILE 44 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 1gqmJ1 ILE 44 HG12 -0.00 0.09 -0.24 -0.04 1.49 1.30 1gqmJ1 ILE 44 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.98 1gqmJ1 ILE 44 HG23 0.00 0.03 -0.06 -0.04 0.93 0.87 1gqmJ1 ILE 44 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1gqmJ1 LYS 45 H 0.03 0.16 0.10 -0.55 8.42 8.15 1gqmJ1 LYS 45 HA 0.03 0.06 0.36 -0.75 4.32 4.02 1gqmJ1 LYS 45 HB2 0.04 0.05 0.08 -0.04 1.87 2.00 1gqmJ1 LYS 45 HB3 0.03 0.03 0.13 -0.04 1.79 1.93 1gqmJ1 LYS 45 HG2 0.02 -0.05 -0.59 -0.04 1.46 0.80 1gqmJ1 LYS 45 HG3 0.02 -0.05 -0.19 -0.04 1.46 1.20 1gqmJ1 LYS 45 HD2 0.02 0.03 -0.02 -0.04 1.69 1.69 1gqmJ1 LYS 45 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1gqmJ1 LYS 45 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1gqmJ1 LYS 45 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1gqmJ1 ASN 46 H 0.02 0.19 0.20 -0.55 8.53 8.39 1gqmJ1 ASN 46 HA 0.01 0.01 0.39 -0.75 4.76 4.42 1gqmJ1 ASN 46 HB2 0.01 0.10 -0.58 -0.04 2.88 2.38 1gqmJ1 ASN 46 HB3 0.01 -0.08 0.16 -0.04 2.79 2.85 1gqmJ1 ASN 46 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1gqmJ1 ASN 46 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1gqmJ1 ILE 47 H 0.02 0.38 -0.48 -0.55 8.25 7.62 1gqmJ1 ILE 47 HA 0.01 0.03 0.25 -0.75 4.18 3.72 1gqmJ1 ILE 47 HB 0.02 0.20 -0.03 -0.04 1.89 2.04 1gqmJ1 ILE 47 HG12 0.02 0.02 -0.14 -0.04 1.49 1.34 1gqmJ1 ILE 47 HG13 0.01 -0.04 -0.15 -0.04 1.21 0.99 1gqmJ1 ILE 47 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1gqmJ1 ILE 47 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 1gqmJ1 LYS 48 H 0.01 -0.05 -0.73 -0.55 8.42 7.10 1gqmJ1 LYS 48 HA 0.01 0.15 0.55 -0.75 4.32 4.28 1gqmJ1 LYS 48 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1gqmJ1 LYS 48 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1gqmJ1 LYS 48 HG2 0.01 0.06 0.00 -0.04 1.46 1.50 1gqmJ1 LYS 48 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1gqmJ1 LYS 48 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1gqmJ1 LYS 48 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1gqmJ1 LYS 48 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 1gqmJ1 LYS 48 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1gqmJ1 ASP 49 H 0.01 0.71 -0.10 -0.55 8.40 8.48 1gqmJ1 ASP 49 HA 0.01 0.06 0.42 -0.75 4.63 4.37 1gqmJ1 ASP 49 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 1gqmJ1 ASP 49 HB3 0.01 -0.11 0.06 -0.04 2.70 2.62 1gqmJ1 LYS 50 H 0.01 0.21 0.23 -0.55 8.42 8.30 1gqmJ1 LYS 50 HA 0.00 0.10 0.38 -0.75 4.32 4.05 1gqmJ1 LYS 50 HB2 0.00 0.05 0.20 -0.04 1.87 2.08 1gqmJ1 LYS 50 HB3 0.00 -0.02 0.07 -0.04 1.79 1.81 1gqmJ1 LYS 50 HG2 -0.00 0.00 0.08 -0.04 1.46 1.49 1gqmJ1 LYS 50 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1gqmJ1 LYS 50 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 1gqmJ1 LYS 50 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1gqmJ1 LYS 50 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1gqmJ1 LYS 50 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1gqmJ1 ALA 51 H 0.01 0.07 -0.23 -0.55 8.40 7.70 1gqmJ1 ALA 51 HA 0.02 0.08 0.33 -0.75 4.34 4.01 1gqmJ1 ALA 51 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1gqmJ1 VAL 52 H 0.01 0.16 -0.23 -0.55 8.24 7.63 1gqmJ1 VAL 52 HA 0.02 0.04 0.44 -0.75 4.13 3.87 1gqmJ1 VAL 52 HB 0.01 0.17 0.12 -0.04 2.12 2.38 1gqmJ1 VAL 52 HG13 0.01 0.01 -0.23 -0.04 0.97 0.73 1gqmJ1 VAL 52 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1gqmJ1 ILE 53 H 0.02 0.53 -0.08 -0.55 8.25 8.16 1gqmJ1 ILE 53 HA 0.04 0.01 0.33 -0.75 4.18 3.80 1gqmJ1 ILE 53 HB 0.01 0.12 0.08 -0.04 1.89 2.06 1gqmJ1 ILE 53 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1gqmJ1 ILE 53 HG13 0.01 0.15 -0.10 -0.04 1.21 1.23 1gqmJ1 ILE 53 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1gqmJ1 ILE 53 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 1gqmJ1 ASP 54 H 0.03 0.44 -0.33 -0.55 8.40 7.99 1gqmJ1 ASP 54 HA 0.10 -0.01 0.40 -0.75 4.63 4.36 1gqmJ1 ASP 54 HB2 0.04 0.13 0.14 -0.04 2.71 2.98 1gqmJ1 ASP 54 HB3 0.06 -0.03 -0.04 -0.04 2.70 2.65 1gqmJ1 GLU 55 H 0.04 0.49 -0.10 -0.55 8.60 8.49 1gqmJ1 GLU 55 HA 0.04 -0.00 0.29 -0.75 4.29 3.87 1gqmJ1 GLU 55 HB2 0.02 0.02 0.14 -0.04 2.09 2.22 1gqmJ1 GLU 55 HB3 0.02 0.09 0.19 -0.04 1.99 2.26 1gqmJ1 GLU 55 HG2 0.01 -0.00 -0.14 -0.04 2.34 2.16 1gqmJ1 GLU 55 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1gqmJ1 ILE 56 H 0.05 0.59 -0.19 -0.55 8.25 8.16 1gqmJ1 ILE 56 HA 0.02 -0.00 0.27 -0.75 4.18 3.71 1gqmJ1 ILE 56 HB 0.07 0.08 0.08 -0.04 1.89 2.08 1gqmJ1 ILE 56 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 1gqmJ1 ILE 56 HG13 0.03 0.24 -0.05 -0.04 1.21 1.39 1gqmJ1 ILE 56 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1gqmJ1 ILE 56 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1gqmJ1 PHE 57 H 0.21 0.54 -0.21 -0.55 8.34 8.33 1gqmJ1 PHE 57 HA 0.03 -0.07 0.25 -0.75 4.62 4.08 1gqmJ1 PHE 57 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 1gqmJ1 PHE 57 HB3 0.01 0.14 0.20 -0.04 3.06 3.37 1gqmJ1 PHE 57 HD2 0.03 0.04 -0.10 -0.04 7.28 7.20 1gqmJ1 PHE 57 HE2 0.03 0.03 -0.21 -0.04 7.38 7.18 1gqmJ1 PHE 57 HZ 0.02 0.11 -0.29 -0.04 7.32 7.13 1gqmJ1 GLN 58 H 0.12 0.81 -0.02 -0.55 8.47 8.83 1gqmJ1 GLN 58 HA -0.21 -0.05 0.38 -0.75 4.36 3.72 1gqmJ1 GLN 58 HB2 0.01 0.07 0.04 -0.04 2.15 2.24 1gqmJ1 GLN 58 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1gqmJ1 GLN 58 HG2 0.16 0.11 0.03 -0.04 2.40 2.65 1gqmJ1 GLN 58 HG3 0.06 -0.05 -0.04 -0.04 2.39 2.32 1gqmJ1 GLN 58 HE21 0.12 -0.02 -0.01 -0.04 6.97 7.02 1gqmJ1 GLN 58 HE22 0.12 -0.01 -0.02 -0.04 7.69 7.74 1gqmJ1 GLY 59 H -0.04 0.55 -0.39 -0.55 8.43 8.01 1gqmJ1 GLY 59 HA2 -0.05 0.03 0.44 -0.51 4.01 3.91 1gqmJ1 GLY 59 HA3 -0.04 0.00 0.29 -0.51 4.01 3.75 1gqmJ1 LEU 60 H -0.08 0.52 0.03 -0.55 8.37 8.29 1gqmJ1 LEU 60 HA -0.06 0.04 0.38 -0.75 4.35 3.95 1gqmJ1 LEU 60 HB2 -0.06 0.08 0.06 -0.04 1.64 1.68 1gqmJ1 LEU 60 HB3 -0.01 -0.13 -0.02 -0.04 1.64 1.44 1gqmJ1 LEU 60 HG -0.01 0.17 0.03 -0.04 1.64 1.79 1gqmJ1 LEU 60 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.86 1gqmJ1 LEU 60 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 1gqmJ1 ASP 61 H -0.28 0.50 -0.34 -0.55 8.40 7.73 1gqmJ1 ASP 61 HA -0.14 0.04 0.55 -0.75 4.63 4.33 1gqmJ1 ASP 61 HB2 -0.55 0.04 -0.05 -0.04 2.71 2.10 1gqmJ1 ASP 61 HB3 -0.46 0.14 0.14 -0.04 2.70 2.49 1gqmJ1 ALA 62 H -0.07 0.59 0.13 -0.55 8.40 8.50 1gqmJ1 ALA 62 HA -0.06 0.16 0.31 -0.75 4.34 4.00 1gqmJ1 ALA 62 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1gqmJ1 ASN 63 H -0.05 0.01 -0.20 -0.55 8.53 7.75 1gqmJ1 ASN 63 HA -0.03 0.27 0.88 -0.75 4.76 5.13 1gqmJ1 ASN 63 HB2 -0.02 0.05 0.15 -0.04 2.88 3.02 1gqmJ1 ASN 63 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 1gqmJ1 ASN 63 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.92 1gqmJ1 ASN 63 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 1gqmJ1 GLN 64 H -0.06 0.58 -0.25 -0.55 8.47 8.20 1gqmJ1 GLN 64 HA -0.05 0.05 0.38 -0.75 4.36 3.99 1gqmJ1 GLN 64 HB2 -0.02 0.12 -0.08 -0.04 2.15 2.14 1gqmJ1 GLN 64 HB3 -0.01 -0.05 0.20 -0.04 2.02 2.12 1gqmJ1 GLN 64 HG2 -0.03 0.04 -0.21 -0.04 2.40 2.16 1gqmJ1 GLN 64 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.26 1gqmJ1 GLN 64 HE21 -0.04 0.02 0.02 -0.04 6.97 6.93 1gqmJ1 GLN 64 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1gqmJ1 ASP 65 H -0.03 -0.00 -0.36 -0.55 8.40 7.46 1gqmJ1 ASP 65 HA 0.01 0.34 1.05 -0.75 4.63 5.27 1gqmJ1 ASP 65 HB2 -0.00 0.02 0.16 -0.04 2.71 2.84 1gqmJ1 ASP 65 HB3 -0.01 0.10 0.01 -0.04 2.70 2.76 1gqmJ1 GLU 66 H -0.00 0.07 -0.23 -0.55 8.60 7.89 1gqmJ1 GLU 66 HA 0.17 0.03 0.23 -0.75 4.29 3.96 1gqmJ1 GLU 66 HB2 0.08 0.20 -0.09 -0.04 2.09 2.24 1gqmJ1 GLU 66 HB3 0.15 -0.08 0.16 -0.04 1.99 2.18 1gqmJ1 GLU 66 HG2 0.05 0.03 -0.31 -0.04 2.34 2.07 1gqmJ1 GLU 66 HG3 0.06 0.03 -0.13 -0.04 2.34 2.26 1gqmJ1 GLN 67 H 0.04 0.01 -0.36 -0.55 8.47 7.62 1gqmJ1 GLN 67 HA 0.20 0.29 0.78 -0.75 4.36 4.88 1gqmJ1 GLN 67 HB2 0.02 -0.08 -0.15 -0.04 2.15 1.90 1gqmJ1 GLN 67 HB3 0.05 -0.02 -0.14 -0.04 2.02 1.87 1gqmJ1 GLN 67 HG2 0.06 0.10 -0.56 -0.04 2.40 1.95 1gqmJ1 GLN 67 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 1gqmJ1 GLN 67 HE21 0.05 -0.07 -0.02 -0.04 6.97 6.88 1gqmJ1 GLN 67 HE22 0.05 0.05 -0.06 -0.04 7.69 7.69 1gqmJ1 VAL 68 H 0.19 0.97 0.28 -0.55 8.24 9.13 1gqmJ1 VAL 68 HA 0.07 0.15 0.95 -0.75 4.13 4.55 1gqmJ1 VAL 68 HB 0.26 0.00 0.13 -0.04 2.12 2.47 1gqmJ1 VAL 68 HG13 0.27 -0.00 -0.19 -0.04 0.97 1.00 1gqmJ1 VAL 68 HG23 0.07 0.00 -0.20 -0.04 0.95 0.78 1gqmJ1 ASP 69 H 0.09 0.13 0.05 -0.55 8.40 8.11 1gqmJ1 ASP 69 HA 0.27 0.31 0.88 -0.75 4.63 5.34 1gqmJ1 ASP 69 HB2 0.12 -0.01 0.18 -0.04 2.71 2.95 1gqmJ1 ASP 69 HB3 0.05 0.09 0.04 -0.04 2.70 2.84 1gqmJ1 PHE 70 H 0.26 0.28 0.19 -0.55 8.34 8.52 1gqmJ1 PHE 70 HA -0.62 0.11 0.27 -0.75 4.62 3.63 1gqmJ1 PHE 70 HB2 -0.20 0.12 0.17 -0.04 3.15 3.20 1gqmJ1 PHE 70 HB3 -0.08 -0.01 0.13 -0.04 3.06 3.05 1gqmJ1 PHE 70 HD2 -1.04 0.01 -0.05 -0.04 7.28 6.16 1gqmJ1 PHE 70 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.29 1gqmJ1 PHE 70 HZ 0.04 0.02 -0.07 -0.04 7.32 7.27 1gqmJ1 GLN 71 H 0.09 0.09 -0.12 -0.55 8.47 7.98 1gqmJ1 GLN 71 HA -0.05 0.09 0.31 -0.75 4.36 3.96 1gqmJ1 GLN 71 HB2 0.04 0.03 0.11 -0.04 2.15 2.29 1gqmJ1 GLN 71 HB3 0.02 -0.08 0.09 -0.04 2.02 2.02 1gqmJ1 GLN 71 HG2 -0.02 0.04 -0.15 -0.04 2.40 2.22 1gqmJ1 GLN 71 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 1gqmJ1 GLN 71 HE21 0.01 0.03 0.00 -0.04 6.97 6.98 1gqmJ1 GLN 71 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 1gqmJ1 GLU 72 H 0.01 -0.04 -0.29 -0.55 8.60 7.73 1gqmJ1 GLU 72 HA -0.04 0.06 0.42 -0.75 4.29 3.97 1gqmJ1 GLU 72 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 1gqmJ1 GLU 72 HB3 -0.01 0.27 0.20 -0.04 1.99 2.41 1gqmJ1 GLU 72 HG2 -0.02 0.05 0.14 -0.04 2.34 2.47 1gqmJ1 GLU 72 HG3 0.01 -0.15 0.12 -0.04 2.34 2.28 1gqmJ1 PHE 73 H -0.02 0.50 -0.25 -0.55 8.34 8.02 1gqmJ1 PHE 73 HA -0.09 -0.03 0.28 -0.75 4.62 4.03 1gqmJ1 PHE 73 HB2 -0.19 0.02 -0.06 -0.04 3.15 2.88 1gqmJ1 PHE 73 HB3 -0.85 0.10 0.13 -0.04 3.06 2.39 1gqmJ1 PHE 73 HD2 -0.20 -0.00 -0.07 -0.04 7.28 6.97 1gqmJ1 PHE 73 HE2 0.16 0.03 -0.06 -0.04 7.38 7.47 1gqmJ1 PHE 73 HZ 0.17 0.04 -0.08 -0.04 7.32 7.42 1gqmJ1 ILE 74 H -0.32 0.58 -0.18 -0.55 8.25 7.77 1gqmJ1 ILE 74 HA -0.36 -0.03 0.30 -0.75 4.18 3.33 1gqmJ1 ILE 74 HB -0.18 0.19 0.18 -0.04 1.89 2.04 1gqmJ1 ILE 74 HG12 -0.35 -0.05 0.03 -0.04 1.49 1.08 1gqmJ1 ILE 74 HG13 -0.63 0.17 0.06 -0.04 1.21 0.77 1gqmJ1 ILE 74 HG23 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1gqmJ1 ILE 74 HD13 -0.06 -0.02 0.00 -0.04 0.88 0.77 1gqmJ1 SER 75 H -0.15 0.43 -0.22 -0.55 8.46 7.98 1gqmJ1 SER 75 HA -0.12 -0.01 0.35 -0.75 4.49 3.96 1gqmJ1 SER 75 HB2 -0.10 0.15 0.13 -0.04 3.95 4.09 1gqmJ1 SER 75 HB3 -0.09 -0.04 0.03 -0.04 3.93 3.79 1gqmJ1 LEU 76 H -0.26 0.53 -0.23 -0.55 8.37 7.86 1gqmJ1 LEU 76 HA -0.16 -0.00 0.39 -0.75 4.35 3.82 1gqmJ1 LEU 76 HB2 -0.19 -0.04 0.10 -0.04 1.64 1.48 1gqmJ1 LEU 76 HB3 -0.70 0.16 0.15 -0.04 1.64 1.21 1gqmJ1 LEU 76 HG -0.23 -0.04 -0.13 -0.04 1.64 1.20 1gqmJ1 LEU 76 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1gqmJ1 LEU 76 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.65 1gqmJ1 VAL 77 H -0.39 0.42 -0.16 -0.55 8.24 7.57 1gqmJ1 VAL 77 HA -0.23 -0.00 0.26 -0.75 4.13 3.40 1gqmJ1 VAL 77 HB -0.22 0.12 0.19 -0.04 2.12 2.16 1gqmJ1 VAL 77 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.79 1gqmJ1 VAL 77 HG23 -0.37 0.01 -0.04 -0.04 0.95 0.51 1gqmJ1 ALA 78 H -0.16 0.57 -0.21 -0.55 8.40 8.05 1gqmJ1 ALA 78 HA -0.09 -0.02 0.27 -0.75 4.34 3.74 1gqmJ1 ALA 78 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 1gqmJ1 ILE 79 H -0.11 0.46 -0.14 -0.55 8.25 7.91 1gqmJ1 ILE 79 HA -0.09 0.01 0.49 -0.75 4.18 3.83 1gqmJ1 ILE 79 HB -0.10 0.13 0.24 -0.04 1.89 2.12 1gqmJ1 ILE 79 HG12 -0.07 -0.04 0.04 -0.04 1.49 1.39 1gqmJ1 ILE 79 HG13 -0.08 -0.02 0.05 -0.04 1.21 1.12 1gqmJ1 ILE 79 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.65 1gqmJ1 ILE 79 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.75 1gqmJ1 ALA 80 H -0.10 0.62 -0.03 -0.55 8.40 8.35 1gqmJ1 ALA 80 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 1gqmJ1 ALA 80 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1gqmJ1 LEU 81 H -0.06 0.71 -0.05 -0.55 8.37 8.42 1gqmJ1 LEU 81 HA -0.01 -0.02 0.42 -0.75 4.35 3.98 1gqmJ1 LEU 81 HB2 -0.05 0.11 0.13 -0.04 1.64 1.79 1gqmJ1 LEU 81 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 1gqmJ1 LEU 81 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1gqmJ1 LEU 81 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1gqmJ1 LEU 81 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1gqmJ1 LYS 82 H -0.07 0.59 -0.19 -0.55 8.42 8.20 1gqmJ1 LYS 82 HA -0.07 -0.02 0.37 -0.75 4.32 3.85 1gqmJ1 LYS 82 HB2 -0.10 0.06 0.20 -0.04 1.87 1.99 1gqmJ1 LYS 82 HB3 -0.12 0.09 0.21 -0.04 1.79 1.92 1gqmJ1 LYS 82 HG2 -0.17 -0.02 -0.07 -0.04 1.46 1.17 1gqmJ1 LYS 82 HG3 -0.12 -0.04 0.05 -0.04 1.46 1.31 1gqmJ1 LYS 82 HD2 -0.11 -0.02 0.02 -0.04 1.69 1.53 1gqmJ1 LYS 82 HD3 -0.15 0.01 0.02 -0.04 1.68 1.53 1gqmJ1 LYS 82 HE2 -0.25 0.00 -0.02 -0.04 2.99 2.68 1gqmJ1 LYS 82 HE3 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1gqmJ1 ALA 83 H -0.09 0.47 -0.08 -0.55 8.40 8.15 1gqmJ1 ALA 83 HA -0.16 -0.02 0.29 -0.75 4.34 3.70 1gqmJ1 ALA 83 HB3 -0.09 0.02 0.13 -0.04 1.41 1.42 1gqmJ1 ALA 84 H -0.06 0.60 -0.15 -0.55 8.40 8.24 1gqmJ1 ALA 84 HA -0.19 0.03 0.42 -0.75 4.34 3.85 1gqmJ1 ALA 84 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 1gqmJ1 HIS 85 H 0.07 0.58 -0.16 -0.55 8.41 8.36 1gqmJ1 HIS 85 HA 0.02 -0.01 0.47 -0.75 4.63 4.35 1gqmJ1 HIS 85 HB2 -0.01 -0.07 0.12 -0.04 3.26 3.27 1gqmJ1 HIS 85 HB3 -0.02 0.23 0.18 -0.04 3.20 3.55 1gqmJ1 HIS 85 HD2 0.01 -0.05 0.03 -0.04 6.97 6.91 1gqmJ1 HIS 85 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 1gqmJ1 TYR 86 H 0.07 0.34 -0.33 -0.55 8.29 7.81 1gqmJ1 TYR 86 HA 0.00 0.05 0.43 -0.75 4.56 4.29 1gqmJ1 TYR 86 HB2 0.03 -0.07 0.08 -0.04 3.06 3.06 1gqmJ1 TYR 86 HB3 -0.08 0.11 0.15 -0.04 2.98 3.12 1gqmJ1 TYR 86 HD2 -0.01 0.02 0.00 -0.04 7.15 7.12 1gqmJ1 TYR 86 HE2 -0.00 -0.04 -0.00 -0.04 6.85 6.77 1gqmJ1 HIS 87 H -0.19 0.30 -0.37 -0.55 8.41 7.60 1gqmJ1 HIS 87 HA -0.02 -0.01 0.18 -0.75 4.63 4.03 1gqmJ1 HIS 87 HB2 -0.01 0.16 0.07 -0.04 3.26 3.44 1gqmJ1 HIS 87 HB3 -0.02 -0.09 0.08 -0.04 3.20 3.13 1gqmJ1 HIS 87 HD2 0.03 -0.08 0.02 -0.04 6.97 6.90 1gqmJ1 HIS 87 HE1 0.03 -0.07 0.02 -0.04 7.75 7.68