============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 9 1.000 11.621 3.463 -2.935 -99.200 -91.000 TRP 21 1.040 -1.035 -2.125 -10.465 -99.200 -91.000 TRP6 21 1.020 -2.526 -0.993 -8.973 -99.200 -91.000 HIS 22 0.900 -2.221 -8.370 -6.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghkA17 ALA 1 HA 0.01 0.12 0.16 -0.75 4.34 3.89 1ghkA17 ALA 1 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1ghkA17 ILE 2 H 0.02 0.26 -0.02 -0.55 8.25 7.95 1ghkA17 ILE 2 HA 0.01 0.18 0.93 -0.75 4.18 4.55 1ghkA17 ILE 2 HB 0.02 -0.10 0.11 -0.04 1.89 1.88 1ghkA17 ILE 2 HG12 0.01 0.06 -0.19 -0.04 1.49 1.33 1ghkA17 ILE 2 HG13 0.01 0.09 -0.27 -0.04 1.21 1.00 1ghkA17 ILE 2 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1ghkA17 ILE 2 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1ghkA17 ASP 3 H 0.01 0.22 0.08 -0.55 8.40 8.16 1ghkA17 ASP 3 HA 0.03 0.02 0.66 -0.75 4.63 4.59 1ghkA17 ASP 3 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 1ghkA17 ASP 3 HB3 0.01 -0.00 0.11 -0.04 2.70 2.78 1ghkA17 ILE 4 H 0.05 0.41 0.32 -0.55 8.25 8.49 1ghkA17 ILE 4 HA 0.03 0.15 0.79 -0.75 4.18 4.40 1ghkA17 ILE 4 HB 0.10 -0.01 0.13 -0.04 1.89 2.07 1ghkA17 ILE 4 HG12 0.06 0.08 -0.17 -0.04 1.49 1.42 1ghkA17 ILE 4 HG13 0.07 -0.05 -0.15 -0.04 1.21 1.04 1ghkA17 ILE 4 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1ghkA17 ILE 4 HD13 0.02 0.03 -0.19 -0.04 0.88 0.70 1ghkA17 LYS 5 H 0.01 0.26 0.12 -0.55 8.42 8.26 1ghkA17 LYS 5 HA 0.04 0.16 0.98 -0.75 4.32 4.75 1ghkA17 LYS 5 HB2 -0.01 0.00 -0.07 -0.04 1.87 1.75 1ghkA17 LYS 5 HB3 -0.01 0.00 -0.19 -0.04 1.79 1.56 1ghkA17 LYS 5 HG2 0.03 -0.04 -0.35 -0.04 1.46 1.06 1ghkA17 LYS 5 HG3 0.01 -0.02 -0.35 -0.04 1.46 1.06 1ghkA17 LYS 5 HD2 -0.01 0.13 -0.24 -0.04 1.69 1.54 1ghkA17 LYS 5 HD3 0.01 -0.07 -0.20 -0.04 1.68 1.39 1ghkA17 LYS 5 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 1ghkA17 LYS 5 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 1ghkA17 ALA 6 H 0.02 0.38 0.12 -0.55 8.40 8.38 1ghkA17 ALA 6 HA 0.04 0.10 0.44 -0.75 4.34 4.16 1ghkA17 ALA 6 HB3 0.11 0.01 0.00 -0.04 1.41 1.49 1ghkA17 PRO 7 HA -0.07 0.08 0.47 -0.51 4.44 4.41 1ghkA17 PRO 7 HB2 0.04 0.11 -0.07 -0.04 2.28 2.32 1ghkA17 PRO 7 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1ghkA17 PRO 7 HG2 0.24 0.02 0.00 -0.04 2.03 2.25 1ghkA17 PRO 7 HG3 0.08 0.02 0.01 -0.04 2.03 2.10 1ghkA17 PRO 7 HD2 0.22 0.06 0.12 -0.04 3.68 4.03 1ghkA17 PRO 7 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 1ghkA17 THR 8 H -0.16 0.12 0.13 -0.55 8.28 7.82 1ghkA17 THR 8 HA -0.58 -0.09 0.35 -0.75 4.39 3.32 1ghkA17 THR 8 HB -0.11 -0.03 0.08 -0.04 4.32 4.22 1ghkA17 THR 8 HG23 -0.11 0.03 -0.18 -0.04 1.22 0.93 1ghkA17 PHE 9 H -0.69 0.02 0.16 -0.55 8.34 7.29 1ghkA17 PHE 9 HA -0.00 0.11 0.71 -0.75 4.62 4.69 1ghkA17 PHE 9 HB2 0.00 0.11 -0.10 -0.04 3.15 3.12 1ghkA17 PHE 9 HB3 0.00 -0.07 0.00 -0.04 3.06 2.95 1ghkA17 PHE 9 HD2 0.00 0.02 -0.21 -0.04 7.28 7.05 1ghkA17 PHE 9 HE2 0.00 -0.06 -0.26 -0.04 7.38 7.02 1ghkA17 PHE 9 HZ 0.01 -0.06 -0.30 -0.04 7.32 6.92 1ghkA17 PRO 10 HA 0.05 0.13 0.42 -0.51 4.44 4.53 1ghkA17 PRO 10 HB2 0.04 -0.17 0.19 -0.04 2.28 2.30 1ghkA17 PRO 10 HB3 0.04 0.08 0.12 -0.04 2.02 2.22 1ghkA17 PRO 10 HG2 0.05 -0.11 0.04 -0.04 2.03 1.98 1ghkA17 PRO 10 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1ghkA17 PRO 10 HD2 0.17 0.05 0.17 -0.04 3.68 4.03 1ghkA17 PRO 10 HD3 0.15 0.24 0.23 -0.04 3.65 4.22 1ghkA17 GLU 11 H 0.03 0.06 0.16 -0.55 8.60 8.30 1ghkA17 GLU 11 HA 0.04 0.19 0.48 -0.75 4.29 4.24 1ghkA17 GLU 11 HB2 0.02 -0.07 0.19 -0.04 2.09 2.18 1ghkA17 GLU 11 HB3 0.02 0.03 -0.02 -0.04 1.99 1.97 1ghkA17 GLU 11 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 1ghkA17 GLU 11 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1ghkA17 SER 12 H 0.02 -0.02 0.01 -0.55 8.46 7.93 1ghkA17 SER 12 HA 0.01 0.03 0.33 -0.75 4.49 4.11 1ghkA17 SER 12 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 1ghkA17 SER 12 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 1ghkA17 ILE 13 H 0.04 -0.06 -0.41 -0.55 8.25 7.27 1ghkA17 ILE 13 HA -0.03 0.11 0.73 -0.75 4.18 4.24 1ghkA17 ILE 13 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 1ghkA17 ILE 13 HG12 -0.07 -0.04 0.09 -0.04 1.49 1.43 1ghkA17 ILE 13 HG13 -0.02 0.00 -0.14 -0.04 1.21 1.01 1ghkA17 ILE 13 HG23 -0.25 -0.08 0.15 -0.04 0.93 0.71 1ghkA17 ILE 13 HD13 0.02 -0.02 0.05 -0.04 0.88 0.89 1ghkA17 ALA 14 H -0.05 0.10 0.18 -0.55 8.40 8.08 1ghkA17 ALA 14 HA 0.08 0.28 0.89 -0.75 4.34 4.84 1ghkA17 ALA 14 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1ghkA17 ASP 15 H -0.22 0.13 0.08 -0.55 8.40 7.84 1ghkA17 ASP 15 HA -0.06 0.00 0.35 -0.75 4.63 4.18 1ghkA17 ASP 15 HB2 -0.08 -0.02 0.26 -0.04 2.71 2.83 1ghkA17 ASP 15 HB3 0.02 0.14 0.38 -0.04 2.70 3.19 1ghkA17 GLY 16 H -0.22 0.41 0.31 -0.55 8.43 8.39 1ghkA17 GLY 16 HA2 -0.34 0.13 0.67 -0.51 4.01 3.95 1ghkA17 GLY 16 HA3 -0.43 0.02 0.37 -0.51 4.01 3.46 1ghkA17 THR 17 H -0.08 0.53 0.25 -0.55 8.28 8.42 1ghkA17 THR 17 HA -0.01 0.13 0.91 -0.75 4.39 4.66 1ghkA17 THR 17 HB -0.04 -0.05 -0.01 -0.04 4.32 4.17 1ghkA17 THR 17 HG23 -0.01 0.07 -0.14 -0.04 1.22 1.10 1ghkA17 VAL 18 H 0.03 0.40 0.13 -0.55 8.24 8.25 1ghkA17 VAL 18 HA -0.02 -0.01 0.41 -0.75 4.13 3.75 1ghkA17 VAL 18 HB 0.07 -0.15 0.09 -0.04 2.12 2.08 1ghkA17 VAL 18 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 1ghkA17 VAL 18 HG23 0.12 0.03 -0.06 -0.04 0.95 1.00 1ghkA17 ALA 19 H -0.12 0.37 -0.01 -0.55 8.40 8.09 1ghkA17 ALA 19 HA -0.05 0.26 0.71 -0.75 4.34 4.50 1ghkA17 ALA 19 HB3 -0.08 -0.03 -0.21 -0.04 1.41 1.05 1ghkA17 THR 20 H -0.24 0.10 0.14 -0.55 8.28 7.73 1ghkA17 THR 20 HA -0.06 0.09 0.56 -0.75 4.39 4.22 1ghkA17 THR 20 HB -0.24 -0.07 -0.05 -0.04 4.32 3.91 1ghkA17 THR 20 HG23 -0.14 -0.01 -0.16 -0.04 1.22 0.87 1ghkA17 TRP 21 H 0.13 0.18 0.06 -0.55 7.97 7.79 1ghkA17 TRP 21 HA -0.12 0.10 0.80 -0.75 4.62 4.63 1ghkA17 TRP 21 HB2 -0.05 -0.08 0.20 -0.04 3.23 3.25 1ghkA17 TRP 21 HB3 -0.03 0.25 0.16 -0.04 3.23 3.58 1ghkA17 TRP 21 HD1 -0.03 -0.11 -0.17 -0.04 7.22 6.88 1ghkA17 TRP 21 HE1 -0.00 -0.01 -0.20 -0.04 10.20 9.95 1ghkA17 TRP 21 HE3 0.03 0.31 0.01 -0.04 7.59 7.89 1ghkA17 TRP 21 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 1ghkA17 TRP 21 HZ3 0.03 -0.05 -0.20 -0.04 7.13 6.87 1ghkA17 TRP 21 HH2 0.02 -0.04 -0.18 -0.04 7.19 6.95 1ghkA17 HIS 22 H -0.91 0.19 -0.01 -0.55 8.41 7.14 1ghkA17 HIS 22 HA 0.06 -0.02 0.28 -0.75 4.63 4.20 1ghkA17 HIS 22 HB2 0.04 -0.06 0.05 -0.04 3.26 3.25 1ghkA17 HIS 22 HB3 0.03 -0.00 -0.00 -0.04 3.20 3.18 1ghkA17 HIS 22 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 1ghkA17 HIS 22 HE1 -0.17 -0.19 -0.19 -0.04 7.75 7.16 1ghkA17 LYS 23 H 0.30 0.07 -0.03 -0.55 8.42 8.20 1ghkA17 LYS 23 HA 0.13 0.17 0.77 -0.75 4.32 4.64 1ghkA17 LYS 23 HB2 0.16 -0.00 0.09 -0.04 1.87 2.07 1ghkA17 LYS 23 HB3 0.12 0.01 0.15 -0.04 1.79 2.03 1ghkA17 LYS 23 HG2 0.08 0.02 0.06 -0.04 1.46 1.57 1ghkA17 LYS 23 HG3 0.10 -0.05 -0.09 -0.04 1.46 1.37 1ghkA17 LYS 23 HD2 0.06 0.02 0.06 -0.04 1.69 1.78 1ghkA17 LYS 23 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1ghkA17 LYS 23 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1ghkA17 LYS 23 HE3 0.08 0.01 0.04 -0.04 2.99 3.08 1ghkA17 LYS 24 H 0.10 0.12 0.15 -0.55 8.42 8.23 1ghkA17 LYS 24 HA 0.05 0.20 0.86 -0.75 4.32 4.67 1ghkA17 LYS 24 HB2 0.02 -0.07 0.00 -0.04 1.87 1.78 1ghkA17 LYS 24 HB3 -0.04 0.14 0.00 -0.04 1.79 1.85 1ghkA17 LYS 24 HG2 -0.16 0.02 0.11 -0.04 1.46 1.39 1ghkA17 LYS 24 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.31 1ghkA17 LYS 24 HD2 -0.07 0.03 0.02 -0.04 1.69 1.63 1ghkA17 LYS 24 HD3 -0.18 -0.04 0.07 -0.04 1.68 1.49 1ghkA17 LYS 24 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.85 1ghkA17 LYS 24 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 1ghkA17 PRO 25 HA 0.04 0.01 0.42 -0.51 4.44 4.41 1ghkA17 PRO 25 HB2 -0.04 0.20 -0.50 -0.04 2.28 1.90 1ghkA17 PRO 25 HB3 -0.02 -0.04 -0.09 -0.04 2.02 1.82 1ghkA17 PRO 25 HG2 -0.15 0.12 0.07 -0.04 2.03 2.03 1ghkA17 PRO 25 HG3 -0.29 -0.06 0.04 -0.04 2.03 1.67 1ghkA17 PRO 25 HD2 -0.16 0.15 0.21 -0.04 3.68 3.84 1ghkA17 PRO 25 HD3 -0.33 0.19 0.19 -0.04 3.65 3.65 1ghkA17 GLY 26 H 0.02 -0.00 0.12 -0.55 8.43 8.02 1ghkA17 GLY 26 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 1ghkA17 GLY 26 HA3 -0.01 0.17 0.63 -0.51 4.01 4.28 1ghkA17 GLU 27 H 0.02 -0.02 -0.14 -0.55 8.60 7.92 1ghkA17 GLU 27 HA 0.01 0.21 0.86 -0.75 4.29 4.62 1ghkA17 GLU 27 HB2 0.04 0.10 0.01 -0.04 2.09 2.20 1ghkA17 GLU 27 HB3 0.03 -0.10 0.16 -0.04 1.99 2.04 1ghkA17 GLU 27 HG2 0.01 0.02 -0.59 -0.04 2.34 1.74 1ghkA17 GLU 27 HG3 0.03 -0.07 -0.08 -0.04 2.34 2.18 1ghkA17 ALA 28 H 0.02 0.11 0.15 -0.55 8.40 8.14 1ghkA17 ALA 28 HA 0.02 0.14 0.70 -0.75 4.34 4.44 1ghkA17 ALA 28 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1ghkA17 VAL 29 H 0.02 0.22 0.27 -0.55 8.24 8.19 1ghkA17 VAL 29 HA 0.03 0.20 0.91 -0.75 4.13 4.52 1ghkA17 VAL 29 HB 0.03 -0.04 -0.00 -0.04 2.12 2.06 1ghkA17 VAL 29 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 1ghkA17 VAL 29 HG23 0.05 0.02 -0.27 -0.04 0.95 0.70 1ghkA17 LYS 30 H 0.01 0.24 0.07 -0.55 8.42 8.19 1ghkA17 LYS 30 HA 0.01 0.09 0.93 -0.75 4.32 4.59 1ghkA17 LYS 30 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1ghkA17 LYS 30 HB3 0.00 0.13 -0.07 -0.04 1.79 1.80 1ghkA17 LYS 30 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1ghkA17 LYS 30 HG3 0.01 0.04 -0.22 -0.04 1.46 1.25 1ghkA17 LYS 30 HD2 0.01 -0.02 -0.18 -0.04 1.69 1.46 1ghkA17 LYS 30 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 1ghkA17 LYS 30 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1ghkA17 LYS 30 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 1ghkA17 ARG 31 H 0.00 0.05 0.03 -0.55 8.46 7.99 1ghkA17 ARG 31 HA 0.00 -0.02 0.07 -0.75 4.34 3.65 1ghkA17 ARG 31 HB2 0.00 -0.10 0.11 -0.04 1.90 1.87 1ghkA17 ARG 31 HB3 -0.00 0.04 -0.06 -0.04 1.80 1.74 1ghkA17 ARG 31 HG2 0.00 -0.03 -0.57 -0.04 1.67 1.04 1ghkA17 ARG 31 HG3 -0.00 0.06 -0.09 -0.04 1.67 1.60 1ghkA17 ARG 31 HD2 -0.00 0.06 -0.45 -0.04 3.22 2.78 1ghkA17 ARG 31 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1ghkA17 ASP 32 H -0.01 0.28 0.10 -0.55 8.40 8.23 1ghkA17 ASP 32 HA -0.02 -0.03 0.30 -0.75 4.63 4.13 1ghkA17 ASP 32 HB2 -0.01 -0.09 -0.35 -0.04 2.71 2.23 1ghkA17 ASP 32 HB3 -0.01 0.17 0.32 -0.04 2.70 3.13 1ghkA17 GLU 33 H -0.02 0.07 -0.03 -0.55 8.60 8.07 1ghkA17 GLU 33 HA -0.04 0.10 0.84 -0.75 4.29 4.44 1ghkA17 GLU 33 HB2 -0.01 0.16 -0.16 -0.04 2.09 2.04 1ghkA17 GLU 33 HB3 -0.00 -0.11 0.16 -0.04 1.99 1.99 1ghkA17 GLU 33 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1ghkA17 GLU 33 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 1ghkA17 LEU 34 H -0.09 0.14 0.05 -0.55 8.37 7.93 1ghkA17 LEU 34 HA -0.11 -0.03 0.23 -0.75 4.35 3.69 1ghkA17 LEU 34 HB2 -0.20 0.02 0.06 -0.04 1.64 1.48 1ghkA17 LEU 34 HB3 -0.34 0.04 -0.01 -0.04 1.64 1.29 1ghkA17 LEU 34 HG -0.58 0.00 -0.12 -0.04 1.64 0.90 1ghkA17 LEU 34 HD13 -0.11 0.06 -0.13 -0.04 0.93 0.70 1ghkA17 LEU 34 HD23 -0.68 0.02 -0.06 -0.04 0.89 0.13 1ghkA17 ILE 35 H -0.10 0.12 0.27 -0.55 8.25 7.99 1ghkA17 ILE 35 HA 0.10 0.08 0.71 -0.75 4.18 4.31 1ghkA17 ILE 35 HB 0.00 0.07 0.03 -0.04 1.89 1.95 1ghkA17 ILE 35 HG12 0.01 0.34 -0.54 -0.04 1.49 1.25 1ghkA17 ILE 35 HG13 0.05 -0.12 -0.09 -0.04 1.21 1.01 1ghkA17 ILE 35 HG23 0.22 -0.02 -0.16 -0.04 0.93 0.92 1ghkA17 ILE 35 HD13 0.09 -0.04 0.05 -0.04 0.88 0.93 1ghkA17 VAL 36 H -0.10 0.35 0.34 -0.55 8.24 8.27 1ghkA17 VAL 36 HA -0.52 0.15 0.86 -0.75 4.13 3.87 1ghkA17 VAL 36 HB -1.74 0.08 -0.22 -0.04 2.12 0.20 1ghkA17 VAL 36 HG13 -0.33 -0.00 -0.07 -0.04 0.97 0.53 1ghkA17 VAL 36 HG23 -1.70 0.02 -0.07 -0.04 0.95 -0.84 1ghkA17 ASP 37 H -0.33 0.36 0.29 -0.55 8.40 8.17 1ghkA17 ASP 37 HA -0.05 0.07 0.88 -0.75 4.63 4.78 1ghkA17 ASP 37 HB2 -0.10 -0.08 0.26 -0.04 2.71 2.75 1ghkA17 ASP 37 HB3 -0.04 0.14 0.22 -0.04 2.70 2.98 1ghkA17 ILE 38 H -0.05 0.54 0.17 -0.55 8.25 8.36 1ghkA17 ILE 38 HA -0.06 0.03 0.83 -0.75 4.18 4.23 1ghkA17 ILE 38 HB -0.01 -0.04 -0.11 -0.04 1.89 1.69 1ghkA17 ILE 38 HG12 -0.09 0.14 -0.64 -0.04 1.49 0.86 1ghkA17 ILE 38 HG13 -0.06 -0.09 -0.50 -0.04 1.21 0.53 1ghkA17 ILE 38 HG23 0.03 0.01 -0.04 -0.04 0.93 0.88 1ghkA17 ILE 38 HD13 -0.00 0.02 -0.17 -0.04 0.88 0.68 1ghkA17 GLU 39 H -0.02 0.31 0.18 -0.55 8.60 8.52 1ghkA17 GLU 39 HA -0.03 0.10 1.02 -0.75 4.29 4.63 1ghkA17 GLU 39 HB2 -0.04 0.16 0.13 -0.04 2.09 2.31 1ghkA17 GLU 39 HB3 -0.03 0.01 0.04 -0.04 1.99 1.96 1ghkA17 GLU 39 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.03 1ghkA17 GLU 39 HG3 -0.04 -0.14 -0.77 -0.04 2.34 1.35 1ghkA17 THR 40 H -0.03 0.41 0.20 -0.55 8.28 8.31 1ghkA17 THR 40 HA -0.12 0.21 0.95 -0.75 4.39 4.68 1ghkA17 THR 40 HB -0.03 -0.18 0.18 -0.04 4.32 4.25 1ghkA17 THR 40 HG23 -0.03 0.02 0.08 -0.04 1.22 1.25 1ghkA17 ASP 41 H -0.07 0.13 0.17 -0.55 8.40 8.08 1ghkA17 ASP 41 HA -0.06 0.10 0.38 -0.75 4.63 4.30 1ghkA17 ASP 41 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.81 1ghkA17 ASP 41 HB3 -0.02 -0.09 0.13 -0.04 2.70 2.67 1ghkA17 LYS 42 H -0.02 -0.02 -0.07 -0.55 8.42 7.75 1ghkA17 LYS 42 HA -0.02 0.25 0.66 -0.75 4.32 4.45 1ghkA17 LYS 42 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.79 1ghkA17 LYS 42 HB3 -0.01 0.02 0.16 -0.04 1.79 1.91 1ghkA17 LYS 42 HG2 -0.02 0.37 -0.37 -0.04 1.46 1.40 1ghkA17 LYS 42 HG3 -0.02 -0.13 -0.36 -0.04 1.46 0.91 1ghkA17 LYS 42 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1ghkA17 LYS 42 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1ghkA17 LYS 42 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ghkA17 LYS 42 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 1ghkA17 VAL 43 H -0.02 0.03 -0.11 -0.55 8.24 7.59 1ghkA17 VAL 43 HA -0.01 0.24 0.94 -0.75 4.13 4.54 1ghkA17 VAL 43 HB -0.00 -0.04 -0.03 -0.04 2.12 2.01 1ghkA17 VAL 43 HG13 -0.00 0.03 0.00 -0.04 0.97 0.96 1ghkA17 VAL 43 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 1ghkA17 VAL 44 H -0.01 0.19 0.16 -0.55 8.24 8.03 1ghkA17 VAL 44 HA -0.01 0.18 1.04 -0.75 4.13 4.59 1ghkA17 VAL 44 HB -0.01 -0.01 0.05 -0.04 2.12 2.10 1ghkA17 VAL 44 HG13 -0.01 -0.02 0.08 -0.04 0.97 0.98 1ghkA17 VAL 44 HG23 -0.01 0.04 0.11 -0.04 0.95 1.05 1ghkA17 MET 45 H -0.01 0.43 0.20 -0.55 8.47 8.54 1ghkA17 MET 45 HA -0.01 0.22 0.90 -0.75 4.52 4.87 1ghkA17 MET 45 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.05 1ghkA17 MET 45 HB3 -0.01 0.01 0.15 -0.04 2.03 2.14 1ghkA17 MET 45 HG2 0.00 0.08 -0.15 -0.04 2.63 2.51 1ghkA17 MET 45 HG3 0.01 -0.02 -0.25 -0.04 2.56 2.26 1ghkA17 MET 45 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1ghkA17 GLU 46 H -0.02 0.26 0.22 -0.55 8.60 8.51 1ghkA17 GLU 46 HA -0.03 0.07 0.88 -0.75 4.29 4.45 1ghkA17 GLU 46 HB2 -0.03 0.01 -0.02 -0.04 2.09 2.00 1ghkA17 GLU 46 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.84 1ghkA17 GLU 46 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.26 1ghkA17 GLU 46 HG3 -0.01 -0.02 -0.88 -0.04 2.34 1.38 1ghkA17 VAL 47 H -0.06 0.16 0.13 -0.55 8.24 7.91 1ghkA17 VAL 47 HA -0.04 0.17 0.90 -0.75 4.13 4.40 1ghkA17 VAL 47 HB -0.13 0.05 0.26 -0.04 2.12 2.26 1ghkA17 VAL 47 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 1ghkA17 VAL 47 HG23 -0.07 0.04 -0.38 -0.04 0.95 0.49 1ghkA17 LEU 48 H -0.04 0.22 0.04 -0.55 8.37 8.05 1ghkA17 LEU 48 HA -0.05 0.13 0.71 -0.75 4.35 4.39 1ghkA17 LEU 48 HB2 -0.03 0.07 -0.18 -0.04 1.64 1.45 1ghkA17 LEU 48 HB3 -0.05 -0.06 -0.30 -0.04 1.64 1.19 1ghkA17 LEU 48 HG -0.03 0.03 0.03 -0.04 1.64 1.64 1ghkA17 LEU 48 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1ghkA17 LEU 48 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.62 1ghkA17 ALA 49 H -0.01 0.47 0.06 -0.55 8.40 8.38 1ghkA17 ALA 49 HA 0.01 0.07 0.34 -0.75 4.34 4.00 1ghkA17 ALA 49 HB3 0.02 0.06 -0.04 -0.04 1.41 1.40 1ghkA17 GLU 50 H 0.01 0.20 0.12 -0.55 8.60 8.38 1ghkA17 GLU 50 HA -0.00 0.11 0.65 -0.75 4.29 4.30 1ghkA17 GLU 50 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1ghkA17 GLU 50 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 1ghkA17 GLU 50 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.38 1ghkA17 GLU 50 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1ghkA17 ALA 51 H 0.01 0.05 -0.47 -0.55 8.40 7.43 1ghkA17 ALA 51 HA 0.00 -0.09 0.31 -0.75 4.34 3.81 1ghkA17 ALA 51 HB3 0.01 0.05 -0.10 -0.04 1.41 1.33 1ghkA17 ASP 52 H 0.01 0.04 0.14 -0.55 8.40 8.04 1ghkA17 ASP 52 HA 0.01 0.14 0.30 -0.75 4.63 4.33 1ghkA17 ASP 52 HB2 0.01 0.07 0.35 -0.04 2.71 3.10 1ghkA17 ASP 52 HB3 0.01 -0.07 0.20 -0.04 2.70 2.80 1ghkA17 GLY 53 H 0.01 0.17 0.29 -0.55 8.43 8.36 1ghkA17 GLY 53 HA2 0.01 -0.06 0.37 -0.51 4.01 3.83 1ghkA17 GLY 53 HA3 0.01 0.37 0.66 -0.51 4.01 4.55 1ghkA17 VAL 54 H 0.02 0.33 -0.08 -0.55 8.24 7.96 1ghkA17 VAL 54 HA 0.02 0.19 0.91 -0.75 4.13 4.50 1ghkA17 VAL 54 HB 0.01 -0.09 0.02 -0.04 2.12 2.03 1ghkA17 VAL 54 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1ghkA17 VAL 54 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 1ghkA17 ILE 55 H 0.03 0.10 0.17 -0.55 8.25 8.00 1ghkA17 ILE 55 HA 0.04 0.08 0.62 -0.75 4.18 4.17 1ghkA17 ILE 55 HB 0.04 -0.31 0.13 -0.04 1.89 1.70 1ghkA17 ILE 55 HG12 0.05 -0.00 0.04 -0.04 1.49 1.54 1ghkA17 ILE 55 HG13 0.10 0.09 -0.05 -0.04 1.21 1.30 1ghkA17 ILE 55 HG23 0.09 0.03 -0.01 -0.04 0.93 0.99 1ghkA17 ILE 55 HD13 0.08 0.02 -0.11 -0.04 0.88 0.84 1ghkA17 ALA 56 H 0.03 0.25 0.30 -0.55 8.40 8.43 1ghkA17 ALA 56 HA -0.00 0.19 0.85 -0.75 4.34 4.62 1ghkA17 ALA 56 HB3 0.01 -0.04 0.13 -0.04 1.41 1.47 1ghkA17 GLU 57 H -0.01 0.05 0.28 -0.55 8.60 8.37 1ghkA17 GLU 57 HA -0.11 0.03 0.36 -0.75 4.29 3.82 1ghkA17 GLU 57 HB2 -0.09 0.08 0.06 -0.04 2.09 2.10 1ghkA17 GLU 57 HB3 -0.06 0.24 0.25 -0.04 1.99 2.38 1ghkA17 GLU 57 HG2 -0.03 -0.27 -0.64 -0.04 2.34 1.36 1ghkA17 GLU 57 HG3 -0.04 0.01 -0.26 -0.04 2.34 2.02 1ghkA17 ILE 58 H -0.27 0.15 0.20 -0.55 8.25 7.78 1ghkA17 ILE 58 HA -0.18 0.38 0.95 -0.75 4.18 4.57 1ghkA17 ILE 58 HB -0.52 0.05 0.14 -0.04 1.89 1.52 1ghkA17 ILE 58 HG12 -2.87 0.02 0.05 -0.04 1.49 -1.35 1ghkA17 ILE 58 HG13 -0.83 -0.15 -0.04 -0.04 1.21 0.15 1ghkA17 ILE 58 HG23 -0.59 0.02 0.10 -0.04 0.93 0.43 1ghkA17 ILE 58 HD13 -0.58 0.01 0.12 -0.04 0.88 0.39 1ghkA17 VAL 59 H 0.01 0.40 0.21 -0.55 8.24 8.32 1ghkA17 VAL 59 HA -0.03 0.15 0.75 -0.75 4.13 4.24 1ghkA17 VAL 59 HB 0.05 0.18 0.02 -0.04 2.12 2.33 1ghkA17 VAL 59 HG13 0.02 -0.02 0.03 -0.04 0.97 0.96 1ghkA17 VAL 59 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 1ghkA17 LYS 60 H 0.04 0.00 0.11 -0.55 8.42 8.02 1ghkA17 LYS 60 HA 0.03 0.23 0.89 -0.75 4.32 4.71 1ghkA17 LYS 60 HB2 0.13 -0.02 0.03 -0.04 1.87 1.97 1ghkA17 LYS 60 HB3 0.15 0.05 0.05 -0.04 1.79 2.00 1ghkA17 LYS 60 HG2 0.08 0.08 0.03 -0.04 1.46 1.61 1ghkA17 LYS 60 HG3 0.06 -0.07 0.14 -0.04 1.46 1.54 1ghkA17 LYS 60 HD2 0.03 0.18 0.06 -0.04 1.69 1.93 1ghkA17 LYS 60 HD3 0.06 -0.03 -0.20 -0.04 1.68 1.46 1ghkA17 LYS 60 HE2 0.05 -0.07 0.04 -0.04 2.99 2.98 1ghkA17 LYS 60 HE3 0.04 0.00 0.06 -0.04 2.99 3.05 1ghkA17 ASN 61 H 0.07 0.14 0.14 -0.55 8.53 8.33 1ghkA17 ASN 61 HA -0.01 0.21 0.89 -0.75 4.76 5.10 1ghkA17 ASN 61 HB2 0.03 0.02 -0.03 -0.04 2.88 2.86 1ghkA17 ASN 61 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 1ghkA17 ASN 61 HD21 -0.09 0.12 -0.14 -0.04 7.03 6.88 1ghkA17 ASN 61 HD22 -0.05 0.03 -0.22 -0.04 7.74 7.45 1ghkA17 GLU 62 H 0.12 0.15 0.12 -0.55 8.60 8.44 1ghkA17 GLU 62 HA 0.21 -0.02 0.35 -0.75 4.29 4.08 1ghkA17 GLU 62 HB2 0.08 0.09 0.01 -0.04 2.09 2.23 1ghkA17 GLU 62 HB3 0.11 -0.02 0.03 -0.04 1.99 2.07 1ghkA17 GLU 62 HG2 0.28 -0.20 0.12 -0.04 2.34 2.49 1ghkA17 GLU 62 HG3 0.39 -0.03 0.08 -0.04 2.34 2.75 1ghkA17 GLY 63 H 0.04 0.16 -0.08 -0.55 8.43 8.01 1ghkA17 GLY 63 HA2 0.01 0.13 0.29 -0.51 4.01 3.93 1ghkA17 GLY 63 HA3 0.02 0.05 0.45 -0.51 4.01 4.02 1ghkA17 ASP 64 H 0.06 0.07 -0.29 -0.55 8.40 7.69 1ghkA17 ASP 64 HA 0.03 0.19 0.77 -0.75 4.63 4.86 1ghkA17 ASP 64 HB2 0.04 0.00 -0.01 -0.04 2.71 2.70 1ghkA17 ASP 64 HB3 0.07 0.27 0.08 -0.04 2.70 3.09 1ghkA17 THR 65 H 0.03 0.10 0.18 -0.55 8.28 8.04 1ghkA17 THR 65 HA 0.01 0.26 0.88 -0.75 4.39 4.78 1ghkA17 THR 65 HB 0.01 0.00 0.11 -0.04 4.32 4.39 1ghkA17 THR 65 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.14 1ghkA17 VAL 66 H 0.02 0.53 0.22 -0.55 8.24 8.47 1ghkA17 VAL 66 HA 0.09 0.17 0.86 -0.75 4.13 4.49 1ghkA17 VAL 66 HB 0.14 0.02 -0.03 -0.04 2.12 2.21 1ghkA17 VAL 66 HG13 0.09 -0.02 -0.45 -0.04 0.97 0.55 1ghkA17 VAL 66 HG23 0.18 -0.03 -0.18 -0.04 0.95 0.88 1ghkA17 LEU 67 H 0.11 0.12 0.10 -0.55 8.37 8.15 1ghkA17 LEU 67 HA 0.20 0.18 0.73 -0.75 4.35 4.71 1ghkA17 LEU 67 HB2 0.07 -0.03 0.06 -0.04 1.64 1.69 1ghkA17 LEU 67 HB3 0.06 0.12 -0.07 -0.04 1.64 1.72 1ghkA17 LEU 67 HG 0.05 0.02 0.00 -0.04 1.64 1.67 1ghkA17 LEU 67 HD13 0.09 0.01 0.10 -0.04 0.93 1.09 1ghkA17 LEU 67 HD23 0.06 0.02 -0.17 -0.04 0.89 0.75 1ghkA17 SER 68 H 0.17 0.18 0.09 -0.55 8.46 8.36 1ghkA17 SER 68 HA -0.86 0.02 0.28 -0.75 4.49 3.17 1ghkA17 SER 68 HB2 -0.18 0.02 0.12 -0.04 3.95 3.87 1ghkA17 SER 68 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1ghkA17 GLY 69 H -0.34 0.14 -0.06 -0.55 8.43 7.63 1ghkA17 GLY 69 HA2 -0.10 0.14 0.25 -0.51 4.01 3.79 1ghkA17 GLY 69 HA3 -0.08 0.06 0.44 -0.51 4.01 3.92 1ghkA17 GLU 70 H -0.00 0.20 -0.03 -0.55 8.60 8.22 1ghkA17 GLU 70 HA 0.03 0.09 0.47 -0.75 4.29 4.12 1ghkA17 GLU 70 HB2 0.08 0.02 0.15 -0.04 2.09 2.30 1ghkA17 GLU 70 HB3 0.09 -0.07 0.04 -0.04 1.99 2.01 1ghkA17 GLU 70 HG2 0.08 0.02 -0.01 -0.04 2.34 2.39 1ghkA17 GLU 70 HG3 0.06 0.12 -0.02 -0.04 2.34 2.46 1ghkA17 LEU 71 H 0.04 0.14 0.16 -0.55 8.37 8.16 1ghkA17 LEU 71 HA 0.05 0.11 0.59 -0.75 4.35 4.34 1ghkA17 LEU 71 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 1ghkA17 LEU 71 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 1ghkA17 LEU 71 HG 0.06 -0.08 -0.01 -0.04 1.64 1.56 1ghkA17 LEU 71 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1ghkA17 LEU 71 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1ghkA17 LEU 72 H 0.10 0.59 0.43 -0.55 8.37 8.94 1ghkA17 LEU 72 HA 0.18 0.07 0.87 -0.75 4.35 4.72 1ghkA17 LEU 72 HB2 0.23 0.06 -0.03 -0.04 1.64 1.86 1ghkA17 LEU 72 HB3 0.37 -0.07 0.03 -0.04 1.64 1.93 1ghkA17 LEU 72 HG 0.09 0.12 0.01 -0.04 1.64 1.82 1ghkA17 LEU 72 HD13 0.04 -0.02 -0.30 -0.04 0.93 0.61 1ghkA17 LEU 72 HD23 0.13 -0.01 -0.26 -0.04 0.89 0.70 1ghkA17 GLY 73 H 0.12 0.26 0.29 -0.55 8.43 8.55 1ghkA17 GLY 73 HA2 0.06 0.21 0.47 -0.51 4.01 4.24 1ghkA17 GLY 73 HA3 0.16 0.05 0.48 -0.51 4.01 4.18 1ghkA17 LYS 74 H 0.05 0.13 0.28 -0.55 8.42 8.32 1ghkA17 LYS 74 HA 0.05 0.14 1.05 -0.75 4.32 4.80 1ghkA17 LYS 74 HB2 0.02 -0.04 0.09 -0.04 1.87 1.89 1ghkA17 LYS 74 HB3 0.02 0.12 -0.03 -0.04 1.79 1.85 1ghkA17 LYS 74 HG2 0.03 0.07 -0.14 -0.04 1.46 1.38 1ghkA17 LYS 74 HG3 0.02 -0.03 -0.21 -0.04 1.46 1.21 1ghkA17 LYS 74 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 1ghkA17 LYS 74 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1ghkA17 LYS 74 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 1ghkA17 LYS 74 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1ghkA17 LEU 75 H 0.04 0.48 0.20 -0.55 8.37 8.54 1ghkA17 LEU 75 HA 0.04 0.01 0.84 -0.75 4.35 4.50 1ghkA17 LEU 75 HB2 0.05 -0.03 0.06 -0.04 1.64 1.67 1ghkA17 LEU 75 HB3 0.03 -0.11 0.13 -0.04 1.64 1.65 1ghkA17 LEU 75 HG 0.03 -0.10 -0.00 -0.04 1.64 1.53 1ghkA17 LEU 75 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1ghkA17 LEU 75 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1ghkA17 THR 76 H 0.02 0.31 0.19 -0.55 8.28 8.26 1ghkA17 THR 76 HA 0.01 0.18 0.89 -0.75 4.39 4.72 1ghkA17 THR 76 HB 0.01 -0.00 0.08 -0.04 4.32 4.36 1ghkA17 THR 76 HG23 0.01 -0.03 0.09 -0.04 1.22 1.25 1ghkA17 GLU 77 H 0.01 0.08 0.15 -0.55 8.60 8.29 1ghkA17 GLU 77 HA 0.01 0.15 0.49 -0.75 4.29 4.19 1ghkA17 GLU 77 HB2 0.01 -0.10 0.25 -0.04 2.09 2.20 1ghkA17 GLU 77 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1ghkA17 GLU 77 HG2 0.01 0.17 0.02 -0.04 2.34 2.50 1ghkA17 GLU 77 HG3 0.01 -0.06 0.13 -0.04 2.34 2.38 1ghkA17 GLY 78 H 0.01 0.11 0.13 -0.55 8.43 8.13 1ghkA17 GLY 78 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1ghkA17 GLY 78 HA3 0.01 0.25 0.80 -0.51 4.01 4.55 1ghkA17 GLY 79 H 0.01 0.09 0.02 -0.55 8.43 8.00 1ghkA17 GLY 79 HA2 0.00 0.16 0.38 -0.51 4.01 4.04 1ghkA17 GLY 79 HA3 0.00 0.04 0.19 -0.51 4.01 3.74