============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 45.770 48.263 -54.750 -99.200 -91.000 TYR 13 0.840 55.453 55.688 -45.796 -99.200 -91.000 TYR 32 0.840 50.991 52.399 -37.845 -99.200 -91.000 TYR 45 0.840 54.214 42.007 -57.563 -99.200 -91.000 TYR 51 0.840 58.706 44.359 -59.779 -99.200 -91.000 HIS 55 0.900 63.593 48.380 -69.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbhR1 GLU 19 HA -0.23 0.03 0.18 -0.75 4.29 3.51 2qbhR1 GLU 19 HB2 -0.08 -0.00 0.02 -0.04 2.09 1.99 2qbhR1 GLU 19 HB3 -0.13 -0.05 -0.05 -0.04 1.99 1.71 2qbhR1 GLU 19 HG2 -0.27 -0.01 -0.07 -0.04 2.34 1.95 2qbhR1 GLU 19 HG3 -0.45 0.04 -0.02 -0.04 2.34 1.87 2qbhR1 ILE 20 H -0.08 0.14 0.12 -0.55 8.25 7.88 2qbhR1 ILE 20 HA -0.07 0.20 0.77 -0.75 4.18 4.32 2qbhR1 ILE 20 HB -0.06 -0.02 0.14 -0.04 1.89 1.91 2qbhR1 ILE 20 HG12 -0.09 -0.01 -0.01 -0.04 1.49 1.34 2qbhR1 ILE 20 HG13 -0.07 0.01 -0.16 -0.04 1.21 0.94 2qbhR1 ILE 20 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.60 2qbhR1 ILE 20 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.73 2qbhR1 ASP 21 H -0.05 0.40 0.12 -0.55 8.40 8.31 2qbhR1 ASP 21 HA -0.00 0.13 0.59 -0.75 4.63 4.60 2qbhR1 ASP 21 HB2 -0.09 0.14 0.02 -0.04 2.71 2.74 2qbhR1 ASP 21 HB3 -0.09 -0.02 -0.09 -0.04 2.70 2.46 2qbhR1 TYR 22 H -0.15 0.11 0.14 -0.55 8.29 7.85 2qbhR1 TYR 22 HA -0.04 0.27 0.64 -0.75 4.56 4.68 2qbhR1 TYR 22 HB2 -0.05 0.07 0.02 -0.04 3.06 3.06 2qbhR1 TYR 22 HB3 -0.06 0.04 0.10 -0.04 2.98 3.02 2qbhR1 TYR 22 HD2 -0.03 0.03 -0.06 -0.04 7.15 7.05 2qbhR1 TYR 22 HE2 -0.01 0.04 0.01 -0.04 6.85 6.84 2qbhR1 LYS 23 H -0.96 0.04 0.06 -0.55 8.42 7.02 2qbhR1 LYS 23 HA -0.10 0.13 0.35 -0.75 4.32 3.95 2qbhR1 LYS 23 HB2 -0.16 0.06 0.10 -0.04 1.87 1.83 2qbhR1 LYS 23 HB3 -0.53 -0.00 0.13 -0.04 1.79 1.35 2qbhR1 LYS 23 HG2 -0.23 0.03 -0.01 -0.04 1.46 1.20 2qbhR1 LYS 23 HG3 -0.22 -0.13 -0.10 -0.04 1.46 0.97 2qbhR1 LYS 23 HD2 -0.09 -0.01 -0.45 -0.04 1.69 1.10 2qbhR1 LYS 23 HD3 -0.09 0.03 -0.07 -0.04 1.68 1.51 2qbhR1 LYS 23 HE2 -0.09 0.01 -0.06 -0.04 2.99 2.80 2qbhR1 LYS 23 HE3 -0.08 -0.04 -0.13 -0.04 2.99 2.71 2qbhR1 ASP 24 H -0.13 0.02 -0.76 -0.55 8.40 6.98 2qbhR1 ASP 24 HA -0.04 0.04 0.40 -0.75 4.63 4.27 2qbhR1 ASP 24 HB2 -0.06 -0.05 0.00 -0.04 2.71 2.56 2qbhR1 ASP 24 HB3 -0.03 0.19 0.11 -0.04 2.70 2.93 2qbhR1 ILE 25 H -0.01 0.82 0.11 -0.55 8.25 8.62 2qbhR1 ILE 25 HA 0.03 0.11 0.28 -0.75 4.18 3.84 2qbhR1 ILE 25 HB 0.02 0.06 0.06 -0.04 1.89 1.99 2qbhR1 ILE 25 HG12 -0.00 0.09 0.23 -0.04 1.49 1.76 2qbhR1 ILE 25 HG13 0.01 -0.08 -0.03 -0.04 1.21 1.06 2qbhR1 ILE 25 HG23 0.03 0.04 0.09 -0.04 0.93 1.05 2qbhR1 ILE 25 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 2qbhR1 ALA 26 H 0.00 0.02 -0.30 -0.55 8.40 7.57 2qbhR1 ALA 26 HA 0.01 0.12 0.39 -0.75 4.34 4.11 2qbhR1 ALA 26 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 2qbhR1 THR 27 H 0.02 0.06 -0.09 -0.55 8.28 7.72 2qbhR1 THR 27 HA 0.04 0.04 0.37 -0.75 4.39 4.09 2qbhR1 THR 27 HB 0.07 0.13 0.15 -0.04 4.32 4.63 2qbhR1 THR 27 HG23 0.26 -0.01 -0.07 -0.04 1.22 1.37 2qbhR1 LEU 28 H 0.08 0.44 -0.09 -0.55 8.37 8.25 2qbhR1 LEU 28 HA 0.33 -0.01 0.34 -0.75 4.35 4.26 2qbhR1 LEU 28 HB2 0.06 0.11 -0.03 -0.04 1.64 1.74 2qbhR1 LEU 28 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 2qbhR1 LEU 28 HG 0.04 0.30 0.00 -0.04 1.64 1.93 2qbhR1 LEU 28 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2qbhR1 LEU 28 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 2qbhR1 LYS 29 H 0.04 0.41 -0.43 -0.55 8.42 7.88 2qbhR1 LYS 29 HA 0.02 0.02 0.32 -0.75 4.32 3.93 2qbhR1 LYS 29 HB2 0.00 0.23 0.14 -0.04 1.87 2.20 2qbhR1 LYS 29 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.75 2qbhR1 LYS 29 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2qbhR1 LYS 29 HG3 0.02 0.29 0.13 -0.04 1.46 1.86 2qbhR1 LYS 29 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 2qbhR1 LYS 29 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2qbhR1 LYS 29 HE2 0.01 0.03 -0.40 -0.04 2.99 2.60 2qbhR1 LYS 29 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 2qbhR1 ASN 30 H -0.03 0.55 -0.68 -0.55 8.53 7.83 2qbhR1 ASN 30 HA -0.15 0.05 0.65 -0.75 4.76 4.56 2qbhR1 ASN 30 HB2 -0.54 0.21 0.17 -0.04 2.88 2.68 2qbhR1 ASN 30 HB3 -0.49 -0.12 0.08 -0.04 2.79 2.22 2qbhR1 ASN 30 HD21 -0.08 -0.07 0.00 -0.04 7.03 6.84 2qbhR1 ASN 30 HD22 -0.16 -0.04 0.04 -0.04 7.74 7.53 2qbhR1 TYR 31 H 0.08 0.59 0.01 -0.55 8.29 8.42 2qbhR1 TYR 31 HA 0.00 0.14 0.81 -0.75 4.56 4.76 2qbhR1 TYR 31 HB2 -0.00 0.05 0.17 -0.04 3.06 3.23 2qbhR1 TYR 31 HB3 0.01 -0.04 0.21 -0.04 2.98 3.12 2qbhR1 TYR 31 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 2qbhR1 TYR 31 HE2 0.00 -0.06 -0.09 -0.04 6.85 6.66 2qbhR1 ILE 32 H 0.01 0.37 -0.53 -0.55 8.25 7.55 2qbhR1 ILE 32 HA 0.04 -0.05 0.75 -0.75 4.18 4.18 2qbhR1 ILE 32 HB 0.03 0.01 -0.06 -0.04 1.89 1.83 2qbhR1 ILE 32 HG12 0.05 -0.05 -0.10 -0.04 1.49 1.35 2qbhR1 ILE 32 HG13 0.09 0.08 -0.57 -0.04 1.21 0.77 2qbhR1 ILE 32 HG23 0.02 0.09 -0.27 -0.04 0.93 0.73 2qbhR1 ILE 32 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 2qbhR1 THR 33 H 0.02 0.49 0.00 -0.55 8.28 8.25 2qbhR1 THR 33 HA 0.01 0.16 0.52 -0.75 4.39 4.33 2qbhR1 THR 33 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2qbhR1 THR 33 HG23 0.02 0.17 -0.04 -0.04 1.22 1.33 2qbhR1 GLU 34 H 0.01 0.10 0.16 -0.55 8.60 8.33 2qbhR1 GLU 34 HA 0.01 0.23 0.50 -0.75 4.29 4.27 2qbhR1 GLU 34 HB2 0.01 -0.03 0.01 -0.04 2.09 2.03 2qbhR1 GLU 34 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 2qbhR1 GLU 34 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2qbhR1 GLU 34 HG3 0.00 0.10 0.04 -0.04 2.34 2.44 2qbhR1 SER 35 H 0.02 0.03 -0.06 -0.55 8.46 7.90 2qbhR1 SER 35 HA 0.03 0.04 0.41 -0.75 4.49 4.21 2qbhR1 SER 35 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.89 2qbhR1 SER 35 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 2qbhR1 GLY 36 H 0.03 0.19 -0.71 -0.55 8.43 7.38 2qbhR1 GLY 36 HA2 0.04 0.12 0.07 -0.51 4.01 3.72 2qbhR1 GLY 36 HA3 0.05 0.12 0.73 -0.51 4.01 4.40 2qbhR1 LYS 37 H 0.04 -0.04 -0.23 -0.55 8.42 7.62 2qbhR1 LYS 37 HA 0.03 0.08 0.44 -0.75 4.32 4.11 2qbhR1 LYS 37 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 2qbhR1 LYS 37 HB3 0.04 -0.02 0.09 -0.04 1.79 1.85 2qbhR1 LYS 37 HG2 0.03 -0.19 0.03 -0.04 1.46 1.28 2qbhR1 LYS 37 HG3 0.02 0.21 -0.13 -0.04 1.46 1.52 2qbhR1 LYS 37 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2qbhR1 LYS 37 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2qbhR1 LYS 37 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2qbhR1 LYS 37 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2qbhR1 ILE 38 H 0.02 0.03 0.18 -0.55 8.25 7.93 2qbhR1 ILE 38 HA 0.04 0.12 0.55 -0.75 4.18 4.13 2qbhR1 ILE 38 HB 0.04 0.18 0.24 -0.04 1.89 2.31 2qbhR1 ILE 38 HG12 0.03 -0.02 -0.45 -0.04 1.49 1.00 2qbhR1 ILE 38 HG13 0.02 0.00 -0.06 -0.04 1.21 1.13 2qbhR1 ILE 38 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.98 2qbhR1 ILE 38 HD13 0.01 -0.05 0.03 -0.04 0.88 0.83 2qbhR1 VAL 39 H 0.07 0.69 0.19 -0.55 8.24 8.64 2qbhR1 VAL 39 HA 0.03 0.09 0.73 -0.75 4.13 4.23 2qbhR1 VAL 39 HB 0.04 -0.00 -0.02 -0.04 2.12 2.09 2qbhR1 VAL 39 HG13 0.03 0.01 -0.45 -0.04 0.97 0.51 2qbhR1 VAL 39 HG23 0.12 0.12 0.01 -0.04 0.95 1.16 2qbhR1 PRO 40 HA 0.03 0.08 0.31 -0.51 4.44 4.35 2qbhR1 PRO 40 HB2 0.02 -0.17 0.01 -0.04 2.28 2.10 2qbhR1 PRO 40 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 2qbhR1 PRO 40 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2qbhR1 PRO 40 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2qbhR1 PRO 40 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 2qbhR1 PRO 40 HD3 0.03 0.25 0.23 -0.04 3.65 4.12 2qbhR1 SER 41 H 0.02 0.04 0.14 -0.55 8.46 8.11 2qbhR1 SER 41 HA 0.04 0.28 0.66 -0.75 4.49 4.72 2qbhR1 SER 41 HB2 0.01 0.15 -0.03 -0.04 3.95 4.04 2qbhR1 SER 41 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2qbhR1 ARG 42 H 0.02 0.02 0.06 -0.55 8.46 8.00 2qbhR1 ARG 42 HA 0.01 0.13 0.48 -0.75 4.34 4.22 2qbhR1 ARG 42 HB2 0.01 0.06 -0.01 -0.04 1.90 1.92 2qbhR1 ARG 42 HB3 0.01 0.04 0.10 -0.04 1.80 1.90 2qbhR1 ARG 42 HG2 0.01 -0.03 0.11 -0.04 1.67 1.73 2qbhR1 ARG 42 HG3 0.02 -0.23 0.10 -0.04 1.67 1.51 2qbhR1 ARG 42 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2qbhR1 ARG 42 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2qbhR1 ILE 43 H 0.02 0.05 -0.25 -0.55 8.25 7.53 2qbhR1 ILE 43 HA 0.01 0.12 0.43 -0.75 4.18 3.99 2qbhR1 ILE 43 HB 0.02 0.07 0.07 -0.04 1.89 2.00 2qbhR1 ILE 43 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 2qbhR1 ILE 43 HG13 0.02 -0.16 0.03 -0.04 1.21 1.05 2qbhR1 ILE 43 HG23 0.01 0.02 0.06 -0.04 0.93 0.97 2qbhR1 ILE 43 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 2qbhR1 THR 44 H 0.03 0.16 -0.69 -0.55 8.28 7.23 2qbhR1 THR 44 HA 0.03 0.09 0.38 -0.75 4.39 4.14 2qbhR1 THR 44 HB 0.13 -0.18 -0.01 -0.04 4.32 4.22 2qbhR1 THR 44 HG23 0.06 0.08 0.11 -0.04 1.22 1.44 2qbhR1 GLY 45 H 0.03 0.15 0.08 -0.55 8.43 8.15 2qbhR1 GLY 45 HA2 0.02 -0.01 0.42 -0.51 4.01 3.92 2qbhR1 GLY 45 HA3 0.03 0.04 0.42 -0.51 4.01 3.99 2qbhR1 THR 46 H 0.09 0.11 -1.21 -0.55 8.28 6.72 2qbhR1 THR 46 HA 0.12 -0.07 0.34 -0.75 4.39 4.02 2qbhR1 THR 46 HB 0.20 0.05 0.06 -0.04 4.32 4.59 2qbhR1 THR 46 HG23 0.09 -0.01 -0.02 -0.04 1.22 1.24 2qbhR1 ARG 47 H 0.02 0.04 0.18 -0.55 8.46 8.14 2qbhR1 ARG 47 HA -0.12 0.15 0.42 -0.75 4.34 4.04 2qbhR1 ARG 47 HB2 -1.10 -0.08 0.07 -0.04 1.90 0.75 2qbhR1 ARG 47 HB3 -0.50 -0.11 0.13 -0.04 1.80 1.28 2qbhR1 ARG 47 HG2 -0.21 0.09 0.11 -0.04 1.67 1.61 2qbhR1 ARG 47 HG3 -0.26 0.04 0.12 -0.04 1.67 1.52 2qbhR1 ARG 47 HD2 -0.23 0.06 0.04 -0.04 3.22 3.04 2qbhR1 ARG 47 HD3 -1.10 0.00 0.03 -0.04 3.22 2.11 2qbhR1 ALA 48 H -0.13 0.14 0.18 -0.55 8.40 8.05 2qbhR1 ALA 48 HA -0.03 0.17 0.47 -0.75 4.34 4.19 2qbhR1 ALA 48 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 2qbhR1 LYS 49 H -0.09 0.13 0.07 -0.55 8.42 7.99 2qbhR1 LYS 49 HA 0.01 0.06 0.33 -0.75 4.32 3.97 2qbhR1 LYS 49 HB2 -0.02 0.02 0.13 -0.04 1.87 1.95 2qbhR1 LYS 49 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2qbhR1 LYS 49 HG2 0.15 0.04 -0.12 -0.04 1.46 1.49 2qbhR1 LYS 49 HG3 0.06 0.00 0.07 -0.04 1.46 1.55 2qbhR1 LYS 49 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 2qbhR1 LYS 49 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 2qbhR1 LYS 49 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2qbhR1 LYS 49 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2qbhR1 TYR 50 H -0.01 -0.06 -0.78 -0.55 8.29 6.89 2qbhR1 TYR 50 HA -0.06 0.09 0.40 -0.75 4.56 4.24 2qbhR1 TYR 50 HB2 -0.04 0.10 -0.01 -0.04 3.06 3.07 2qbhR1 TYR 50 HB3 -0.08 0.08 -0.05 -0.04 2.98 2.88 2qbhR1 TYR 50 HD2 -0.02 -0.03 -0.11 -0.04 7.15 6.95 2qbhR1 TYR 50 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 2qbhR1 GLN 51 H 0.07 0.63 -0.00 -0.55 8.47 8.62 2qbhR1 GLN 51 HA -0.04 0.03 0.34 -0.75 4.36 3.93 2qbhR1 GLN 51 HB2 0.02 0.17 0.10 -0.04 2.15 2.40 2qbhR1 GLN 51 HB3 0.01 -0.03 0.13 -0.04 2.02 2.08 2qbhR1 GLN 51 HG2 0.01 -0.12 -0.07 -0.04 2.40 2.18 2qbhR1 GLN 51 HG3 0.00 -0.05 -0.14 -0.04 2.39 2.16 2qbhR1 GLN 51 HE21 0.03 0.09 0.03 -0.04 6.97 7.08 2qbhR1 GLN 51 HE22 -0.04 -0.13 0.11 -0.04 7.69 7.59 2qbhR1 ARG 52 H 0.01 0.49 -0.28 -0.55 8.46 8.13 2qbhR1 ARG 52 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 2qbhR1 ARG 52 HB2 0.01 0.09 0.09 -0.04 1.90 2.05 2qbhR1 ARG 52 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 2qbhR1 ARG 52 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.59 2qbhR1 ARG 52 HG3 -0.00 0.01 -0.14 -0.04 1.67 1.50 2qbhR1 ARG 52 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2qbhR1 ARG 52 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2qbhR1 GLN 53 H 0.01 0.46 0.01 -0.55 8.47 8.40 2qbhR1 GLN 53 HA -0.02 -0.07 0.39 -0.75 4.36 3.91 2qbhR1 GLN 53 HB2 0.01 0.06 0.22 -0.04 2.15 2.40 2qbhR1 GLN 53 HB3 -0.03 0.15 0.13 -0.04 2.02 2.23 2qbhR1 GLN 53 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 2qbhR1 GLN 53 HG3 -0.01 -0.07 0.07 -0.04 2.39 2.34 2qbhR1 GLN 53 HE21 -0.04 -0.04 0.08 -0.04 6.97 6.93 2qbhR1 GLN 53 HE22 -0.03 0.02 0.04 -0.04 7.69 7.68 2qbhR1 LEU 54 H -0.06 0.79 -0.16 -0.55 8.37 8.39 2qbhR1 LEU 54 HA -0.12 0.07 0.37 -0.75 4.35 3.91 2qbhR1 LEU 54 HB2 -0.20 0.03 0.00 -0.04 1.64 1.43 2qbhR1 LEU 54 HB3 -0.15 0.07 0.14 -0.04 1.64 1.66 2qbhR1 LEU 54 HG -0.37 -0.04 0.04 -0.04 1.64 1.24 2qbhR1 LEU 54 HD13 -1.34 -0.03 -0.04 -0.04 0.93 -0.52 2qbhR1 LEU 54 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 2qbhR1 ALA 55 H -0.05 0.77 0.01 -0.55 8.40 8.58 2qbhR1 ALA 55 HA -0.04 0.00 0.38 -0.75 4.34 3.93 2qbhR1 ALA 55 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2qbhR1 ARG 56 H -0.04 0.45 -0.14 -0.55 8.46 8.17 2qbhR1 ARG 56 HA -0.08 -0.05 0.34 -0.75 4.34 3.79 2qbhR1 ARG 56 HB2 -0.04 0.24 0.14 -0.04 1.90 2.21 2qbhR1 ARG 56 HB3 -0.05 -0.06 -0.06 -0.04 1.80 1.60 2qbhR1 ARG 56 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 2qbhR1 ARG 56 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 2qbhR1 ARG 56 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 2qbhR1 ARG 56 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2qbhR1 ALA 57 H -0.04 0.50 -0.23 -0.55 8.40 8.09 2qbhR1 ALA 57 HA 0.02 -0.14 0.25 -0.75 4.34 3.72 2qbhR1 ALA 57 HB3 0.01 0.06 -0.22 -0.04 1.41 1.22 2qbhR1 ILE 58 H -0.05 0.51 -0.22 -0.55 8.25 7.94 2qbhR1 ILE 58 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 2qbhR1 ILE 58 HB -0.06 0.17 0.20 -0.04 1.89 2.16 2qbhR1 ILE 58 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 2qbhR1 ILE 58 HG13 -0.03 0.17 0.06 -0.04 1.21 1.37 2qbhR1 ILE 58 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2qbhR1 ILE 58 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.80 2qbhR1 LYS 59 H -0.14 0.49 -0.05 -0.55 8.42 8.16 2qbhR1 LYS 59 HA -0.31 0.03 0.36 -0.75 4.32 3.65 2qbhR1 LYS 59 HB2 -0.24 0.10 0.15 -0.04 1.87 1.84 2qbhR1 LYS 59 HB3 -0.44 -0.06 -0.03 -0.04 1.79 1.22 2qbhR1 LYS 59 HG2 -0.10 -0.02 0.00 -0.04 1.46 1.30 2qbhR1 LYS 59 HG3 -0.10 0.09 -0.02 -0.04 1.46 1.39 2qbhR1 LYS 59 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.51 2qbhR1 LYS 59 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2qbhR1 LYS 59 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2qbhR1 LYS 59 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2qbhR1 ARG 60 H -0.28 0.62 -0.06 -0.55 8.46 8.19 2qbhR1 ARG 60 HA -0.51 0.00 0.36 -0.75 4.34 3.44 2qbhR1 ARG 60 HB2 -0.26 0.07 0.12 -0.04 1.90 1.79 2qbhR1 ARG 60 HB3 -0.43 -0.07 0.01 -0.04 1.80 1.26 2qbhR1 ARG 60 HG2 -0.22 -0.06 -0.00 -0.04 1.67 1.35 2qbhR1 ARG 60 HG3 -0.23 0.17 0.05 -0.04 1.67 1.63 2qbhR1 ARG 60 HD2 -0.08 -0.02 -0.41 -0.04 3.22 2.67 2qbhR1 ARG 60 HD3 -0.11 -0.07 -0.07 -0.04 3.22 2.93 2qbhR1 ALA 61 H -0.11 0.71 -0.10 -0.55 8.40 8.35 2qbhR1 ALA 61 HA 0.01 -0.07 0.35 -0.75 4.34 3.88 2qbhR1 ALA 61 HB3 0.06 0.03 -0.04 -0.04 1.41 1.43 2qbhR1 ARG 62 H -0.17 0.48 -0.46 -0.55 8.46 7.75 2qbhR1 ARG 62 HA -0.01 0.28 0.43 -0.75 4.34 4.28 2qbhR1 ARG 62 HB2 -0.29 0.22 0.18 -0.04 1.90 1.96 2qbhR1 ARG 62 HB3 -0.60 -0.15 -0.00 -0.04 1.80 1.00 2qbhR1 ARG 62 HG2 -0.17 0.06 -0.39 -0.04 1.67 1.13 2qbhR1 ARG 62 HG3 -0.15 0.20 -0.11 -0.04 1.67 1.57 2qbhR1 ARG 62 HD2 -0.26 -0.10 -0.10 -0.04 3.22 2.71 2qbhR1 ARG 62 HD3 -0.53 -0.12 -0.08 -0.04 3.22 2.45 2qbhR1 TYR 63 H 0.04 0.53 -0.50 -0.55 8.29 7.81 2qbhR1 TYR 63 HA 0.11 0.14 0.88 -0.75 4.56 4.94 2qbhR1 TYR 63 HB2 -0.04 0.12 0.12 -0.04 3.06 3.22 2qbhR1 TYR 63 HB3 0.02 -0.09 0.13 -0.04 2.98 3.00 2qbhR1 TYR 63 HD2 -0.03 -0.11 -0.60 -0.04 7.15 6.37 2qbhR1 TYR 63 HE2 -0.14 -0.05 -0.06 -0.04 6.85 6.56 2qbhR1 LEU 64 H 0.08 0.31 -0.09 -0.55 8.37 8.12 2qbhR1 LEU 64 HA 0.07 0.17 0.82 -0.75 4.35 4.65 2qbhR1 LEU 64 HB2 0.04 0.00 0.13 -0.04 1.64 1.77 2qbhR1 LEU 64 HB3 0.07 -0.02 0.18 -0.04 1.64 1.82 2qbhR1 LEU 64 HG 0.01 0.01 0.00 -0.04 1.64 1.63 2qbhR1 LEU 64 HD13 -0.08 0.01 -0.22 -0.04 0.93 0.60 2qbhR1 LEU 64 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 2qbhR1 SER 65 H 0.13 0.19 -0.46 -0.55 8.46 7.77 2qbhR1 SER 65 HA 0.11 0.10 0.23 -0.75 4.49 4.17 2qbhR1 SER 65 HB2 0.07 -0.02 -0.14 -0.04 3.95 3.82 2qbhR1 SER 65 HB3 0.06 0.18 -0.09 -0.04 3.93 4.05 2qbhR1 LEU 66 H 0.07 0.30 -0.35 -0.55 8.37 7.85 2qbhR1 LEU 66 HA 0.05 0.09 0.58 -0.75 4.35 4.33 2qbhR1 LEU 66 HB2 0.08 -0.01 0.00 -0.04 1.64 1.68 2qbhR1 LEU 66 HB3 0.07 -0.05 0.10 -0.04 1.64 1.72 2qbhR1 LEU 66 HG 0.09 0.05 -0.08 -0.04 1.64 1.65 2qbhR1 LEU 66 HD13 0.18 -0.04 -0.02 -0.04 0.93 1.01 2qbhR1 LEU 66 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 2qbhR1 LEU 67 H 0.06 0.18 -0.30 -0.55 8.37 7.77 2qbhR1 LEU 67 HA 0.04 0.12 0.42 -0.75 4.35 4.17 2qbhR1 LEU 67 HB2 -0.00 -0.11 -0.42 -0.04 1.64 1.06 2qbhR1 LEU 67 HB3 0.00 0.13 -0.12 -0.04 1.64 1.61 2qbhR1 LEU 67 HG 0.03 0.11 -0.42 -0.04 1.64 1.33 2qbhR1 LEU 67 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.77 2qbhR1 LEU 67 HD23 0.03 0.01 0.06 -0.04 0.89 0.94 2qbhR1 PRO 68 HA 0.18 0.10 0.64 -0.51 4.44 4.84 2qbhR1 PRO 68 HB2 0.10 0.03 -0.13 -0.04 2.28 2.24 2qbhR1 PRO 68 HB3 0.08 0.06 0.00 -0.04 2.02 2.12 2qbhR1 PRO 68 HG2 0.05 0.04 -0.14 -0.04 2.03 1.94 2qbhR1 PRO 68 HG3 0.05 0.04 -0.08 -0.04 2.03 2.00 2qbhR1 PRO 68 HD2 0.03 0.14 0.12 -0.04 3.68 3.93 2qbhR1 PRO 68 HD3 0.05 0.13 0.01 -0.04 3.65 3.80 2qbhR1 TYR 69 H 0.41 0.10 0.20 -0.55 8.29 8.45 2qbhR1 TYR 69 HA 0.07 0.15 0.51 -0.75 4.56 4.53 2qbhR1 TYR 69 HB2 0.04 -0.08 0.16 -0.04 3.06 3.14 2qbhR1 TYR 69 HB3 0.04 -0.04 0.00 -0.04 2.98 2.95 2qbhR1 TYR 69 HD2 0.06 -0.06 0.08 -0.04 7.15 7.19 2qbhR1 TYR 69 HE2 0.04 0.11 0.07 -0.04 6.85 7.02 2qbhR1 THR 70 H 0.18 0.18 0.11 -0.55 8.28 8.20 2qbhR1 THR 70 HA 0.08 0.32 0.74 -0.75 4.39 4.77 2qbhR1 THR 70 HB 0.09 0.10 -0.09 -0.04 4.32 4.39 2qbhR1 THR 70 HG23 0.09 -0.07 -0.08 -0.04 1.22 1.11 2qbhR1 ASP 71 H 0.05 0.46 0.11 -0.55 8.40 8.46 2qbhR1 ASP 71 HA 0.04 0.13 0.45 -0.75 4.63 4.50 2qbhR1 ASP 71 HB2 0.03 0.24 0.12 -0.04 2.71 3.06 2qbhR1 ASP 71 HB3 0.02 -0.05 -0.04 -0.04 2.70 2.59 2qbhR1 ARG 72 H 0.05 0.04 -0.22 -0.55 8.46 7.78 2qbhR1 ARG 72 HA 0.04 0.05 0.32 -0.75 4.34 3.99 2qbhR1 ARG 72 HB2 0.04 -0.01 0.08 -0.04 1.90 1.98 2qbhR1 ARG 72 HB3 0.07 -0.05 -0.02 -0.04 1.80 1.76 2qbhR1 ARG 72 HG2 0.08 0.02 -0.20 -0.04 1.67 1.54 2qbhR1 ARG 72 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 2qbhR1 ARG 72 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.17 2qbhR1 ARG 72 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2qbhR1 HIS 73 H 0.11 0.11 -0.50 -0.55 8.41 7.58 2qbhR1 HIS 73 HA 0.01 0.16 0.23 -0.75 4.63 4.28 2qbhR1 HIS 73 HB2 0.00 0.10 -0.40 -0.04 3.26 2.92 2qbhR1 HIS 73 HB3 -0.01 -0.05 -0.06 -0.04 3.20 3.04 2qbhR1 HIS 73 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 2qbhR1 HIS 73 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71