============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 49 0.900 8.359 20.188 21.869 -99.200 -91.000 PHE 67 1.000 0.865 6.760 19.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7wA1 MET 1 HA -0.01 -0.13 0.22 -0.75 4.52 3.85 1a7wA1 MET 1 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1a7wA1 MET 1 HB3 -0.01 0.05 -0.20 -0.04 2.03 1.83 1a7wA1 MET 1 HG2 -0.01 -0.10 -0.04 -0.04 2.63 2.44 1a7wA1 MET 1 HG3 -0.01 -0.00 0.00 -0.04 2.56 2.51 1a7wA1 MET 1 HE3 -0.01 0.05 -0.06 -0.04 2.10 2.04 1a7wA1 GLU 2 H -0.01 0.04 0.10 -0.55 8.60 8.18 1a7wA1 GLU 2 HA -0.01 0.20 0.66 -0.75 4.29 4.39 1a7wA1 GLU 2 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.07 1a7wA1 GLU 2 HB3 -0.01 -0.00 -0.00 -0.04 1.99 1.94 1a7wA1 GLU 2 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1a7wA1 GLU 2 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 1a7wA1 LEU 3 H -0.01 0.00 0.03 -0.55 8.37 7.84 1a7wA1 LEU 3 HA -0.01 0.12 0.47 -0.75 4.35 4.18 1a7wA1 LEU 3 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 1a7wA1 LEU 3 HB3 -0.01 0.08 -0.12 -0.04 1.64 1.55 1a7wA1 LEU 3 HG -0.01 -0.08 0.05 -0.04 1.64 1.55 1a7wA1 LEU 3 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 1a7wA1 LEU 3 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1a7wA1 PRO 4 HA -0.00 0.12 0.41 -0.51 4.44 4.45 1a7wA1 PRO 4 HB2 -0.00 -0.12 -0.04 -0.04 2.28 2.08 1a7wA1 PRO 4 HB3 -0.00 0.09 0.10 -0.04 2.02 2.16 1a7wA1 PRO 4 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 1a7wA1 PRO 4 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1a7wA1 PRO 4 HD2 -0.01 0.04 0.20 -0.04 3.68 3.88 1a7wA1 PRO 4 HD3 -0.01 0.28 0.28 -0.04 3.65 4.17 1a7wA1 ILE 5 H -0.00 0.15 0.17 -0.55 8.25 8.01 1a7wA1 ILE 5 HA -0.01 0.13 0.28 -0.75 4.18 3.84 1a7wA1 ILE 5 HB -0.00 -0.02 0.09 -0.04 1.89 1.91 1a7wA1 ILE 5 HG12 -0.00 0.03 0.10 -0.04 1.49 1.57 1a7wA1 ILE 5 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 1a7wA1 ILE 5 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.73 1a7wA1 ILE 5 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1a7wA1 ALA 6 H -0.00 0.11 -0.04 -0.55 8.40 7.92 1a7wA1 ALA 6 HA -0.00 0.03 0.42 -0.75 4.34 4.03 1a7wA1 ALA 6 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1a7wA1 PRO 7 HA -0.00 0.06 0.50 -0.51 4.44 4.49 1a7wA1 PRO 7 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.26 1a7wA1 PRO 7 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 1a7wA1 PRO 7 HG2 -0.00 0.11 0.02 -0.04 2.03 2.11 1a7wA1 PRO 7 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1a7wA1 PRO 7 HD2 -0.00 0.32 -0.38 -0.04 3.68 3.57 1a7wA1 PRO 7 HD3 -0.00 0.02 0.02 -0.04 3.65 3.64 1a7wA1 ILE 8 H -0.01 0.30 -0.35 -0.55 8.25 7.65 1a7wA1 ILE 8 HA -0.01 0.05 0.43 -0.75 4.18 3.90 1a7wA1 ILE 8 HB -0.01 0.17 0.15 -0.04 1.89 2.16 1a7wA1 ILE 8 HG12 -0.01 0.17 0.02 -0.04 1.49 1.63 1a7wA1 ILE 8 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 1a7wA1 ILE 8 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1a7wA1 ILE 8 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1a7wA1 GLY 9 H -0.00 0.45 -0.12 -0.55 8.43 8.21 1a7wA1 GLY 9 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1a7wA1 GLY 9 HA3 -0.00 0.05 0.33 -0.51 4.01 3.87 1a7wA1 ARG 10 H -0.00 0.41 -0.14 -0.55 8.46 8.18 1a7wA1 ARG 10 HA -0.00 0.02 0.33 -0.75 4.34 3.93 1a7wA1 ARG 10 HB2 -0.00 0.10 0.16 -0.04 1.90 2.11 1a7wA1 ARG 10 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.76 1a7wA1 ARG 10 HG2 -0.00 -0.02 0.00 -0.04 1.67 1.61 1a7wA1 ARG 10 HG3 -0.00 0.10 0.01 -0.04 1.67 1.74 1a7wA1 ARG 10 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.19 1a7wA1 ARG 10 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1a7wA1 ILE 11 H -0.00 0.50 -0.15 -0.55 8.25 8.04 1a7wA1 ILE 11 HA -0.00 0.01 0.46 -0.75 4.18 3.90 1a7wA1 ILE 11 HB -0.00 0.16 0.15 -0.04 1.89 2.16 1a7wA1 ILE 11 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 1a7wA1 ILE 11 HG13 -0.00 0.06 0.06 -0.04 1.21 1.29 1a7wA1 ILE 11 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.72 1a7wA1 ILE 11 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.76 1a7wA1 ILE 12 H -0.00 0.42 -0.22 -0.55 8.25 7.90 1a7wA1 ILE 12 HA -0.00 0.04 0.42 -0.75 4.18 3.89 1a7wA1 ILE 12 HB -0.00 0.11 0.12 -0.04 1.89 2.07 1a7wA1 ILE 12 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 1a7wA1 ILE 12 HG13 -0.00 0.16 0.05 -0.04 1.21 1.37 1a7wA1 ILE 12 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1a7wA1 ILE 12 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.70 1a7wA1 LYS 13 H -0.00 0.50 -0.12 -0.55 8.42 8.24 1a7wA1 LYS 13 HA -0.00 0.05 0.41 -0.75 4.32 4.03 1a7wA1 LYS 13 HB2 -0.00 0.03 0.19 -0.04 1.87 2.05 1a7wA1 LYS 13 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 1a7wA1 LYS 13 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 1a7wA1 LYS 13 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.33 1a7wA1 LYS 13 HD2 -0.00 0.17 0.06 -0.04 1.69 1.88 1a7wA1 LYS 13 HD3 -0.00 -0.16 -0.26 -0.04 1.68 1.22 1a7wA1 LYS 13 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1a7wA1 LYS 13 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1a7wA1 ASP 14 H -0.00 0.82 -0.01 -0.55 8.40 8.66 1a7wA1 ASP 14 HA -0.00 -0.02 0.26 -0.75 4.63 4.11 1a7wA1 ASP 14 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 1a7wA1 ASP 14 HB3 -0.00 -0.05 -0.03 -0.04 2.70 2.57 1a7wA1 ALA 15 H -0.00 0.41 -0.36 -0.55 8.40 7.90 1a7wA1 ALA 15 HA -0.00 0.04 0.63 -0.75 4.34 4.26 1a7wA1 ALA 15 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 1a7wA1 GLY 16 H -0.00 0.53 -0.31 -0.55 8.43 8.10 1a7wA1 GLY 16 HA2 -0.00 0.00 0.21 -0.51 4.01 3.71 1a7wA1 GLY 16 HA3 -0.00 0.10 0.87 -0.51 4.01 4.47 1a7wA1 ALA 17 H -0.00 0.29 0.15 -0.55 8.40 8.29 1a7wA1 ALA 17 HA -0.00 0.04 0.40 -0.75 4.34 4.03 1a7wA1 ALA 17 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 1a7wA1 GLU 18 H -0.00 0.08 0.20 -0.55 8.60 8.34 1a7wA1 GLU 18 HA -0.00 0.17 0.57 -0.75 4.29 4.27 1a7wA1 GLU 18 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.07 1a7wA1 GLU 18 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 1a7wA1 GLU 18 HG2 -0.00 0.10 0.01 -0.04 2.34 2.41 1a7wA1 GLU 18 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.39 1a7wA1 ARG 19 H -0.00 0.18 0.09 -0.55 8.46 8.18 1a7wA1 ARG 19 HA -0.00 0.25 0.61 -0.75 4.34 4.45 1a7wA1 ARG 19 HB2 -0.00 -0.05 -0.06 -0.04 1.90 1.75 1a7wA1 ARG 19 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.75 1a7wA1 ARG 19 HG2 -0.00 0.17 -0.04 -0.04 1.67 1.77 1a7wA1 ARG 19 HG3 -0.00 -0.06 -0.25 -0.04 1.67 1.32 1a7wA1 ARG 19 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1a7wA1 ARG 19 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 1a7wA1 VAL 20 H -0.00 0.27 0.07 -0.55 8.24 8.02 1a7wA1 VAL 20 HA -0.00 0.17 0.87 -0.75 4.13 4.41 1a7wA1 VAL 20 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 1a7wA1 VAL 20 HG13 -0.00 0.05 -0.13 -0.04 0.97 0.85 1a7wA1 VAL 20 HG23 -0.00 0.03 -0.29 -0.04 0.95 0.65 1a7wA1 SER 21 H -0.00 0.15 0.12 -0.55 8.46 8.18 1a7wA1 SER 21 HA -0.00 0.16 0.46 -0.75 4.49 4.35 1a7wA1 SER 21 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 1a7wA1 SER 21 HB3 -0.00 0.14 0.10 -0.04 3.93 4.13 1a7wA1 ASP 22 H -0.00 0.20 0.20 -0.55 8.40 8.26 1a7wA1 ASP 22 HA -0.00 0.13 0.39 -0.75 4.63 4.40 1a7wA1 ASP 22 HB2 -0.00 -0.01 0.16 -0.04 2.71 2.82 1a7wA1 ASP 22 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1a7wA1 ASP 23 H -0.00 0.09 -0.09 -0.55 8.40 7.85 1a7wA1 ASP 23 HA -0.00 0.11 0.35 -0.75 4.63 4.34 1a7wA1 ASP 23 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1a7wA1 ASP 23 HB3 -0.00 0.07 0.03 -0.04 2.70 2.75 1a7wA1 ALA 24 H -0.00 0.10 -0.40 -0.55 8.40 7.55 1a7wA1 ALA 24 HA -0.00 0.09 0.39 -0.75 4.34 4.06 1a7wA1 ALA 24 HB3 -0.00 0.05 0.02 -0.04 1.41 1.43 1a7wA1 ARG 25 H -0.00 0.40 -0.12 -0.55 8.46 8.18 1a7wA1 ARG 25 HA -0.00 0.07 0.45 -0.75 4.34 4.11 1a7wA1 ARG 25 HB2 -0.00 0.07 0.04 -0.04 1.90 1.96 1a7wA1 ARG 25 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.73 1a7wA1 ARG 25 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.59 1a7wA1 ARG 25 HG3 -0.00 0.11 -0.01 -0.04 1.67 1.73 1a7wA1 ARG 25 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1a7wA1 ARG 25 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1a7wA1 ILE 26 H -0.00 0.49 -0.10 -0.55 8.25 8.09 1a7wA1 ILE 26 HA -0.00 0.05 0.54 -0.75 4.18 4.00 1a7wA1 ILE 26 HB -0.00 0.05 0.13 -0.04 1.89 2.03 1a7wA1 ILE 26 HG12 -0.00 0.01 0.02 -0.04 1.49 1.47 1a7wA1 ILE 26 HG13 -0.00 -0.06 -0.00 -0.04 1.21 1.11 1a7wA1 ILE 26 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1a7wA1 ILE 26 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.74 1a7wA1 THR 27 H -0.00 0.47 -0.16 -0.55 8.28 8.03 1a7wA1 THR 27 HA -0.00 0.02 0.33 -0.75 4.39 3.98 1a7wA1 THR 27 HB -0.00 0.07 0.13 -0.04 4.32 4.48 1a7wA1 THR 27 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 1a7wA1 LEU 28 H -0.01 0.54 -0.12 -0.55 8.37 8.24 1a7wA1 LEU 28 HA -0.01 0.03 0.61 -0.75 4.35 4.23 1a7wA1 LEU 28 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 1a7wA1 LEU 28 HB3 -0.01 0.07 0.13 -0.04 1.64 1.79 1a7wA1 LEU 28 HG -0.01 -0.03 -0.18 -0.04 1.64 1.38 1a7wA1 LEU 28 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1a7wA1 LEU 28 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1a7wA1 ALA 29 H -0.01 0.57 -0.20 -0.55 8.40 8.22 1a7wA1 ALA 29 HA -0.01 -0.02 0.48 -0.75 4.34 4.04 1a7wA1 ALA 29 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1a7wA1 LYS 30 H -0.01 0.58 -0.16 -0.55 8.42 8.28 1a7wA1 LYS 30 HA -0.01 0.01 0.41 -0.75 4.32 3.97 1a7wA1 LYS 30 HB2 -0.01 0.13 0.18 -0.04 1.87 2.13 1a7wA1 LYS 30 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1a7wA1 LYS 30 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1a7wA1 LYS 30 HG3 -0.01 0.15 0.08 -0.04 1.46 1.64 1a7wA1 LYS 30 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.56 1a7wA1 LYS 30 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1a7wA1 LYS 30 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1a7wA1 LYS 30 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1a7wA1 ILE 31 H -0.01 0.50 -0.13 -0.55 8.25 8.06 1a7wA1 ILE 31 HA -0.02 0.02 0.49 -0.75 4.18 3.92 1a7wA1 ILE 31 HB -0.01 0.08 0.23 -0.04 1.89 2.16 1a7wA1 ILE 31 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1a7wA1 ILE 31 HG13 -0.01 0.05 0.08 -0.04 1.21 1.30 1a7wA1 ILE 31 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1a7wA1 ILE 31 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.79 1a7wA1 LEU 32 H -0.02 0.61 -0.10 -0.55 8.37 8.32 1a7wA1 LEU 32 HA -0.04 0.05 0.37 -0.75 4.35 3.98 1a7wA1 LEU 32 HB2 -0.02 0.10 0.14 -0.04 1.64 1.83 1a7wA1 LEU 32 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.56 1a7wA1 LEU 32 HG -0.02 0.16 0.09 -0.04 1.64 1.84 1a7wA1 LEU 32 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1a7wA1 LEU 32 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1a7wA1 GLU 33 H -0.02 0.54 -0.20 -0.55 8.60 8.38 1a7wA1 GLU 33 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1a7wA1 GLU 33 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1a7wA1 GLU 33 HB3 -0.02 0.12 0.15 -0.04 1.99 2.20 1a7wA1 GLU 33 HG2 -0.02 0.05 -0.10 -0.04 2.34 2.24 1a7wA1 GLU 33 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.33 1a7wA1 GLU 34 H -0.03 0.54 -0.15 -0.55 8.60 8.42 1a7wA1 GLU 34 HA -0.03 0.01 0.51 -0.75 4.29 4.02 1a7wA1 GLU 34 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1a7wA1 GLU 34 HB3 -0.03 0.15 0.22 -0.04 1.99 2.29 1a7wA1 GLU 34 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 1a7wA1 GLU 34 HG3 -0.04 -0.02 -0.23 -0.04 2.34 2.01 1a7wA1 MET 35 H -0.07 0.61 -0.09 -0.55 8.47 8.38 1a7wA1 MET 35 HA -0.21 0.02 0.52 -0.75 4.52 4.10 1a7wA1 MET 35 HB2 -0.08 0.08 0.18 -0.04 2.15 2.29 1a7wA1 MET 35 HB3 -0.15 -0.04 -0.01 -0.04 2.03 1.79 1a7wA1 MET 35 HG2 -0.10 0.00 0.04 -0.04 2.63 2.53 1a7wA1 MET 35 HG3 -0.07 0.00 0.02 -0.04 2.56 2.47 1a7wA1 MET 35 HE3 -0.66 -0.01 0.05 -0.04 2.10 1.45 1a7wA1 GLY 36 H -0.07 0.54 -0.16 -0.55 8.43 8.19 1a7wA1 GLY 36 HA2 -0.08 -0.01 0.44 -0.51 4.01 3.86 1a7wA1 GLY 36 HA3 -0.05 0.05 0.31 -0.51 4.01 3.81 1a7wA1 ARG 37 H -0.05 0.60 -0.12 -0.55 8.46 8.33 1a7wA1 ARG 37 HA -0.03 0.02 0.52 -0.75 4.34 4.10 1a7wA1 ARG 37 HB2 -0.03 0.12 0.17 -0.04 1.90 2.12 1a7wA1 ARG 37 HB3 -0.02 -0.06 0.00 -0.04 1.80 1.69 1a7wA1 ARG 37 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 1a7wA1 ARG 37 HG3 -0.03 0.27 0.12 -0.04 1.67 1.99 1a7wA1 ARG 37 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1a7wA1 ARG 37 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 1a7wA1 ASP 38 H -0.11 0.59 -0.08 -0.55 8.40 8.25 1a7wA1 ASP 38 HA 0.02 0.02 0.47 -0.75 4.63 4.38 1a7wA1 ASP 38 HB2 -0.33 0.13 0.19 -0.04 2.71 2.66 1a7wA1 ASP 38 HB3 -0.11 -0.01 0.00 -0.04 2.70 2.54 1a7wA1 ILE 39 H -0.23 0.63 -0.08 -0.55 8.25 8.03 1a7wA1 ILE 39 HA 0.08 0.05 0.48 -0.75 4.18 4.04 1a7wA1 ILE 39 HB -0.10 0.08 0.13 -0.04 1.89 1.97 1a7wA1 ILE 39 HG12 -0.14 -0.01 -0.06 -0.04 1.49 1.24 1a7wA1 ILE 39 HG13 -0.59 0.06 0.06 -0.04 1.21 0.69 1a7wA1 ILE 39 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.73 1a7wA1 ILE 39 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.64 1a7wA1 ALA 40 H -0.03 0.69 -0.10 -0.55 8.40 8.41 1a7wA1 ALA 40 HA 0.01 -0.04 0.54 -0.75 4.34 4.10 1a7wA1 ALA 40 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1a7wA1 SER 41 H 0.02 0.62 -0.16 -0.55 8.46 8.40 1a7wA1 SER 41 HA 0.02 -0.00 0.40 -0.75 4.49 4.15 1a7wA1 SER 41 HB2 0.06 0.14 0.23 -0.04 3.95 4.34 1a7wA1 SER 41 HB3 0.04 0.00 0.03 -0.04 3.93 3.97 1a7wA1 GLU 42 H 0.11 0.53 -0.15 -0.55 8.60 8.54 1a7wA1 GLU 42 HA 0.07 0.02 0.49 -0.75 4.29 4.11 1a7wA1 GLU 42 HB2 0.22 0.11 0.18 -0.04 2.09 2.57 1a7wA1 GLU 42 HB3 0.10 -0.06 0.09 -0.04 1.99 2.09 1a7wA1 GLU 42 HG2 0.27 0.18 0.11 -0.04 2.34 2.86 1a7wA1 GLU 42 HG3 0.11 0.01 0.04 -0.04 2.34 2.46 1a7wA1 ALA 43 H 0.06 0.55 -0.22 -0.55 8.40 8.24 1a7wA1 ALA 43 HA 0.05 0.05 0.34 -0.75 4.34 4.03 1a7wA1 ALA 43 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1a7wA1 ILE 44 H 0.02 0.60 -0.16 -0.55 8.25 8.16 1a7wA1 ILE 44 HA 0.00 -0.02 0.55 -0.75 4.18 3.96 1a7wA1 ILE 44 HB 0.01 0.16 0.14 -0.04 1.89 2.16 1a7wA1 ILE 44 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 1a7wA1 ILE 44 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1a7wA1 ILE 44 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1a7wA1 ILE 44 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.75 1a7wA1 LYS 45 H 0.02 0.46 -0.14 -0.55 8.42 8.20 1a7wA1 LYS 45 HA -0.09 0.04 0.62 -0.75 4.32 4.14 1a7wA1 LYS 45 HB2 0.05 0.14 0.16 -0.04 1.87 2.18 1a7wA1 LYS 45 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1a7wA1 LYS 45 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 1a7wA1 LYS 45 HG3 0.01 0.17 0.12 -0.04 1.46 1.73 1a7wA1 LYS 45 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1a7wA1 LYS 45 HD3 0.05 -0.04 0.02 -0.04 1.68 1.67 1a7wA1 LYS 45 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.93 1a7wA1 LYS 45 HE3 0.03 0.04 -0.08 -0.04 2.99 2.94 1a7wA1 LEU 46 H 0.05 0.47 -0.13 -0.55 8.37 8.21 1a7wA1 LEU 46 HA 0.15 0.02 0.39 -0.75 4.35 4.15 1a7wA1 LEU 46 HB2 0.05 0.07 0.21 -0.04 1.64 1.92 1a7wA1 LEU 46 HB3 0.05 -0.06 0.01 -0.04 1.64 1.59 1a7wA1 LEU 46 HG 0.07 0.22 0.08 -0.04 1.64 1.97 1a7wA1 LEU 46 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 1a7wA1 LEU 46 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 1a7wA1 ALA 47 H 0.02 0.59 -0.07 -0.55 8.40 8.39 1a7wA1 ALA 47 HA 0.02 -0.02 0.43 -0.75 4.34 4.01 1a7wA1 ALA 47 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1a7wA1 ARG 48 H -0.05 0.54 -0.19 -0.55 8.46 8.22 1a7wA1 ARG 48 HA -0.04 0.11 0.46 -0.75 4.34 4.11 1a7wA1 ARG 48 HB2 -0.08 0.02 0.15 -0.04 1.90 1.96 1a7wA1 ARG 48 HB3 -0.19 0.12 0.23 -0.04 1.80 1.92 1a7wA1 ARG 48 HG2 -0.14 -0.01 -0.12 -0.04 1.67 1.36 1a7wA1 ARG 48 HG3 -0.07 -0.04 0.05 -0.04 1.67 1.57 1a7wA1 ARG 48 HD2 -0.19 -0.01 -0.01 -0.04 3.22 2.98 1a7wA1 ARG 48 HD3 -0.08 -0.05 -0.00 -0.04 3.22 3.05 1a7wA1 HIS 49 H -0.09 0.51 -0.10 -0.55 8.41 8.19 1a7wA1 HIS 49 HA 0.00 0.02 0.24 -0.75 4.63 4.13 1a7wA1 HIS 49 HB2 0.00 0.10 0.09 -0.04 3.26 3.41 1a7wA1 HIS 49 HB3 0.00 -0.06 0.11 -0.04 3.20 3.21 1a7wA1 HIS 49 HD2 0.00 -0.03 -0.16 -0.04 6.97 6.74 1a7wA1 HIS 49 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.67 1a7wA1 ALA 50 H 0.04 0.33 -0.59 -0.55 8.40 7.63 1a7wA1 ALA 50 HA 0.05 0.11 0.80 -0.75 4.34 4.54 1a7wA1 ALA 50 HB3 0.03 -0.02 0.07 -0.04 1.41 1.44 1a7wA1 GLY 51 H 0.02 0.44 -0.24 -0.55 8.43 8.10 1a7wA1 GLY 51 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 1a7wA1 GLY 51 HA3 0.01 -0.01 0.20 -0.51 4.01 3.70 1a7wA1 ARG 52 H 0.00 0.65 0.00 -0.55 8.46 8.56 1a7wA1 ARG 52 HA 0.00 0.15 1.08 -0.75 4.34 4.82 1a7wA1 ARG 52 HB2 0.01 0.06 -0.01 -0.04 1.90 1.91 1a7wA1 ARG 52 HB3 0.00 -0.12 -0.02 -0.04 1.80 1.61 1a7wA1 ARG 52 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.59 1a7wA1 ARG 52 HG3 0.01 0.18 -0.23 -0.04 1.67 1.59 1a7wA1 ARG 52 HD2 0.01 0.00 0.01 -0.04 3.22 3.19 1a7wA1 ARG 52 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1a7wA1 LYS 53 H -0.00 0.08 0.15 -0.55 8.42 8.09 1a7wA1 LYS 53 HA -0.01 0.20 0.71 -0.75 4.32 4.47 1a7wA1 LYS 53 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.84 1a7wA1 LYS 53 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 1a7wA1 LYS 53 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1a7wA1 LYS 53 HG3 -0.01 0.06 -0.16 -0.04 1.46 1.31 1a7wA1 LYS 53 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1a7wA1 LYS 53 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1a7wA1 LYS 53 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 1a7wA1 LYS 53 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1a7wA1 THR 54 H 0.00 0.00 0.04 -0.55 8.28 7.78 1a7wA1 THR 54 HA 0.00 0.16 0.79 -0.75 4.39 4.58 1a7wA1 THR 54 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1a7wA1 THR 54 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 1a7wA1 ILE 55 H 0.00 0.17 0.12 -0.55 8.25 7.99 1a7wA1 ILE 55 HA 0.01 0.10 0.62 -0.75 4.18 4.16 1a7wA1 ILE 55 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1a7wA1 ILE 55 HG12 0.00 0.03 0.05 -0.04 1.49 1.52 1a7wA1 ILE 55 HG13 0.00 0.01 -0.03 -0.04 1.21 1.16 1a7wA1 ILE 55 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 1a7wA1 ILE 55 HD13 0.00 0.02 -0.18 -0.04 0.88 0.68 1a7wA1 LYS 56 H 0.01 0.14 0.15 -0.55 8.42 8.16 1a7wA1 LYS 56 HA 0.01 0.29 0.91 -0.75 4.32 4.77 1a7wA1 LYS 56 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1a7wA1 LYS 56 HB3 0.01 -0.08 0.11 -0.04 1.79 1.78 1a7wA1 LYS 56 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 1a7wA1 LYS 56 HG3 0.01 0.15 -0.32 -0.04 1.46 1.26 1a7wA1 LYS 56 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 1a7wA1 LYS 56 HD3 0.01 -0.06 0.00 -0.04 1.68 1.58 1a7wA1 LYS 56 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1a7wA1 LYS 56 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 1a7wA1 ALA 57 H 0.01 0.22 0.14 -0.55 8.40 8.22 1a7wA1 ALA 57 HA 0.01 0.09 0.37 -0.75 4.34 4.06 1a7wA1 ALA 57 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1a7wA1 GLU 58 H 0.01 0.11 -0.16 -0.55 8.60 8.01 1a7wA1 GLU 58 HA 0.01 0.07 0.33 -0.75 4.29 3.95 1a7wA1 GLU 58 HB2 0.01 0.07 0.01 -0.04 2.09 2.13 1a7wA1 GLU 58 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 1a7wA1 GLU 58 HG2 0.01 -0.19 -0.02 -0.04 2.34 2.10 1a7wA1 GLU 58 HG3 0.01 0.08 -0.20 -0.04 2.34 2.19 1a7wA1 ASP 59 H 0.02 0.12 -0.28 -0.55 8.40 7.71 1a7wA1 ASP 59 HA 0.03 0.10 0.65 -0.75 4.63 4.66 1a7wA1 ASP 59 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 1a7wA1 ASP 59 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 1a7wA1 ILE 60 H 0.02 0.36 -0.07 -0.55 8.25 8.00 1a7wA1 ILE 60 HA 0.03 0.07 0.44 -0.75 4.18 3.97 1a7wA1 ILE 60 HB 0.01 0.11 0.14 -0.04 1.89 2.11 1a7wA1 ILE 60 HG12 0.01 0.08 -0.04 -0.04 1.49 1.51 1a7wA1 ILE 60 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.11 1a7wA1 ILE 60 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 1a7wA1 ILE 60 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1a7wA1 GLU 61 H 0.02 0.53 -0.04 -0.55 8.60 8.56 1a7wA1 GLU 61 HA 0.03 0.04 0.45 -0.75 4.29 4.05 1a7wA1 GLU 61 HB2 0.02 0.04 0.16 -0.04 2.09 2.26 1a7wA1 GLU 61 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 1a7wA1 GLU 61 HG2 0.01 -0.01 0.03 -0.04 2.34 2.34 1a7wA1 GLU 61 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1a7wA1 LEU 62 H 0.03 0.45 -0.24 -0.55 8.37 8.06 1a7wA1 LEU 62 HA 0.02 0.06 0.34 -0.75 4.35 4.02 1a7wA1 LEU 62 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 1a7wA1 LEU 62 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1a7wA1 LEU 62 HG 0.02 0.24 0.11 -0.04 1.64 1.97 1a7wA1 LEU 62 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1a7wA1 LEU 62 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1a7wA1 ALA 63 H 0.05 0.51 -0.14 -0.55 8.40 8.27 1a7wA1 ALA 63 HA 0.07 0.02 0.45 -0.75 4.34 4.12 1a7wA1 ALA 63 HB3 0.11 0.00 0.08 -0.04 1.41 1.56 1a7wA1 VAL 64 H 0.08 0.52 -0.22 -0.55 8.24 8.07 1a7wA1 VAL 64 HA 0.26 0.02 0.31 -0.75 4.13 3.96 1a7wA1 VAL 64 HB 0.06 0.00 -0.00 -0.04 2.12 2.14 1a7wA1 VAL 64 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 1a7wA1 VAL 64 HG23 0.04 0.13 0.03 -0.04 0.95 1.11 1a7wA1 ARG 65 H 0.06 0.32 -0.37 -0.55 8.46 7.92 1a7wA1 ARG 65 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 1a7wA1 ARG 65 HB2 0.01 0.28 0.15 -0.04 1.90 2.31 1a7wA1 ARG 65 HB3 0.00 -0.04 0.06 -0.04 1.80 1.77 1a7wA1 ARG 65 HG2 0.02 -0.07 0.06 -0.04 1.67 1.64 1a7wA1 ARG 65 HG3 0.03 0.20 0.11 -0.04 1.67 1.97 1a7wA1 ARG 65 HD2 0.01 0.02 0.04 -0.04 3.22 3.24 1a7wA1 ARG 65 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 1a7wA1 ARG 66 H -0.02 0.40 -0.29 -0.55 8.46 7.99 1a7wA1 ARG 66 HA -0.13 0.04 0.41 -0.75 4.34 3.90 1a7wA1 ARG 66 HB2 -0.85 0.01 -0.23 -0.04 1.90 0.79 1a7wA1 ARG 66 HB3 -0.29 -0.06 0.10 -0.04 1.80 1.51 1a7wA1 ARG 66 HG2 -0.08 0.32 0.17 -0.04 1.67 2.04 1a7wA1 ARG 66 HG3 -0.22 -0.07 0.04 -0.04 1.67 1.38 1a7wA1 ARG 66 HD2 -0.08 -0.03 0.00 -0.04 3.22 3.08 1a7wA1 ARG 66 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1a7wA1 PHE 67 H 0.15 0.48 -0.31 -0.55 8.34 8.11 1a7wA1 PHE 67 HA 0.00 0.20 1.01 -0.75 4.62 5.07 1a7wA1 PHE 67 HB2 0.00 0.07 0.05 -0.04 3.15 3.23 1a7wA1 PHE 67 HB3 0.00 -0.08 0.15 -0.04 3.06 3.10 1a7wA1 PHE 67 HD2 0.00 0.07 0.03 -0.04 7.28 7.34 1a7wA1 PHE 67 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1a7wA1 PHE 67 HZ 0.01 0.01 -0.12 -0.04 7.32 7.17 1a7wA1 LYS 68 H 0.05 0.28 -0.27 -0.55 8.42 7.93 1a7wA1 LYS 68 HA 0.07 0.19 0.60 -0.75 4.32 4.43 1a7wA1 LYS 68 HB2 0.03 0.11 0.10 -0.04 1.87 2.07 1a7wA1 LYS 68 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1a7wA1 LYS 68 HG2 0.06 -0.00 -0.09 -0.04 1.46 1.38 1a7wA1 LYS 68 HG3 0.08 0.19 -0.14 -0.04 1.46 1.55 1a7wA1 LYS 68 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1a7wA1 LYS 68 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1a7wA1 LYS 68 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 1a7wA1 LYS 68 HE3 0.04 0.01 -0.16 -0.04 2.99 2.85