============================================================================= 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 11.453 2.329 -2.802 -99.200 -91.000 TRP 21 1.040 -1.153 -1.939 -10.561 -99.200 -91.000 TRP6 21 1.020 -2.583 -0.768 -9.040 -99.200 -91.000 HIS 22 0.900 -2.584 -8.012 -6.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghkA19 ALA 1 HA 0.01 -0.02 0.05 -0.75 4.34 3.62 1ghkA19 ALA 1 HB3 0.01 -0.04 0.04 -0.04 1.41 1.38 1ghkA19 ILE 2 H 0.02 0.38 0.02 -0.55 8.25 8.11 1ghkA19 ILE 2 HA 0.01 0.20 0.87 -0.75 4.18 4.51 1ghkA19 ILE 2 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 1ghkA19 ILE 2 HG12 0.01 -0.09 -0.08 -0.04 1.49 1.28 1ghkA19 ILE 2 HG13 0.01 0.18 -0.11 -0.04 1.21 1.25 1ghkA19 ILE 2 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.76 1ghkA19 ILE 2 HD13 0.01 0.02 -0.35 -0.04 0.88 0.52 1ghkA19 ASP 3 H 0.01 0.20 0.00 -0.55 8.40 8.07 1ghkA19 ASP 3 HA 0.03 -0.07 0.52 -0.75 4.63 4.36 1ghkA19 ASP 3 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1ghkA19 ASP 3 HB3 0.01 0.00 0.11 -0.04 2.70 2.78 1ghkA19 ILE 4 H 0.05 0.28 0.47 -0.55 8.25 8.51 1ghkA19 ILE 4 HA 0.03 0.13 0.80 -0.75 4.18 4.38 1ghkA19 ILE 4 HB 0.12 0.03 0.00 -0.04 1.89 2.01 1ghkA19 ILE 4 HG12 0.04 0.03 -0.12 -0.04 1.49 1.40 1ghkA19 ILE 4 HG13 0.06 0.11 -0.01 -0.04 1.21 1.32 1ghkA19 ILE 4 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 1ghkA19 ILE 4 HD13 0.14 -0.03 -0.26 -0.04 0.88 0.68 1ghkA19 LYS 5 H 0.01 0.30 0.17 -0.55 8.42 8.34 1ghkA19 LYS 5 HA 0.04 -0.06 0.82 -0.75 4.32 4.36 1ghkA19 LYS 5 HB2 -0.01 -0.03 -0.24 -0.04 1.87 1.54 1ghkA19 LYS 5 HB3 0.01 0.00 -0.30 -0.04 1.79 1.46 1ghkA19 LYS 5 HG2 -0.00 0.03 -0.19 -0.04 1.46 1.26 1ghkA19 LYS 5 HG3 -0.03 0.06 -0.26 -0.04 1.46 1.19 1ghkA19 LYS 5 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.53 1ghkA19 LYS 5 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.46 1ghkA19 LYS 5 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 1ghkA19 LYS 5 HE3 -0.00 -0.01 -0.18 -0.04 2.99 2.75 1ghkA19 ALA 6 H -0.01 0.40 0.13 -0.55 8.40 8.38 1ghkA19 ALA 6 HA -0.01 0.10 0.44 -0.75 4.34 4.13 1ghkA19 ALA 6 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.32 1ghkA19 PRO 7 HA -0.10 0.06 0.49 -0.51 4.44 4.38 1ghkA19 PRO 7 HB2 0.01 0.14 -0.02 -0.04 2.28 2.36 1ghkA19 PRO 7 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1ghkA19 PRO 7 HG2 0.21 0.05 0.03 -0.04 2.03 2.28 1ghkA19 PRO 7 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 1ghkA19 PRO 7 HD2 0.09 0.05 0.12 -0.04 3.68 3.89 1ghkA19 PRO 7 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 1ghkA19 THR 8 H -0.16 0.10 0.15 -0.55 8.28 7.82 1ghkA19 THR 8 HA -0.41 -0.11 0.32 -0.75 4.39 3.44 1ghkA19 THR 8 HB -0.12 -0.01 0.09 -0.04 4.32 4.25 1ghkA19 THR 8 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.13 1ghkA19 PHE 9 H -0.27 0.02 0.16 -0.55 8.34 7.70 1ghkA19 PHE 9 HA -0.00 0.17 0.82 -0.75 4.62 4.86 1ghkA19 PHE 9 HB2 0.00 -0.00 -0.00 -0.04 3.15 3.10 1ghkA19 PHE 9 HB3 -0.00 0.01 0.08 -0.04 3.06 3.10 1ghkA19 PHE 9 HD2 -0.00 -0.01 -0.17 -0.04 7.28 7.06 1ghkA19 PHE 9 HE2 -0.00 -0.09 -0.32 -0.04 7.38 6.93 1ghkA19 PHE 9 HZ -0.00 -0.12 -0.21 -0.04 7.32 6.95 1ghkA19 PRO 10 HA 0.06 0.10 0.47 -0.51 4.44 4.55 1ghkA19 PRO 10 HB2 0.04 -0.10 0.05 -0.04 2.28 2.23 1ghkA19 PRO 10 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1ghkA19 PRO 10 HG2 0.04 -0.11 0.07 -0.04 2.03 1.99 1ghkA19 PRO 10 HG3 0.06 0.09 0.07 -0.04 2.03 2.21 1ghkA19 PRO 10 HD2 0.16 0.07 0.24 -0.04 3.68 4.12 1ghkA19 PRO 10 HD3 0.19 0.23 0.23 -0.04 3.65 4.27 1ghkA19 GLU 11 H 0.03 0.10 0.13 -0.55 8.60 8.32 1ghkA19 GLU 11 HA 0.04 0.10 0.29 -0.75 4.29 3.96 1ghkA19 GLU 11 HB2 0.02 0.05 -0.05 -0.04 2.09 2.06 1ghkA19 GLU 11 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1ghkA19 GLU 11 HG2 0.02 0.04 0.11 -0.04 2.34 2.46 1ghkA19 GLU 11 HG3 0.02 -0.26 0.15 -0.04 2.34 2.21 1ghkA19 SER 12 H 0.02 -0.03 -0.25 -0.55 8.46 7.66 1ghkA19 SER 12 HA 0.01 0.01 0.30 -0.75 4.49 4.06 1ghkA19 SER 12 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 1ghkA19 SER 12 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 1ghkA19 ILE 13 H 0.02 0.01 -0.21 -0.55 8.25 7.52 1ghkA19 ILE 13 HA -0.04 0.04 0.74 -0.75 4.18 4.17 1ghkA19 ILE 13 HB -0.04 0.02 0.18 -0.04 1.89 2.01 1ghkA19 ILE 13 HG12 -0.14 -0.15 0.06 -0.04 1.49 1.22 1ghkA19 ILE 13 HG13 -0.06 0.04 -0.11 -0.04 1.21 1.03 1ghkA19 ILE 13 HG23 -0.37 -0.07 0.12 -0.04 0.93 0.57 1ghkA19 ILE 13 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.80 1ghkA19 ALA 14 H -0.02 0.10 0.16 -0.55 8.40 8.10 1ghkA19 ALA 14 HA 0.10 0.24 0.83 -0.75 4.34 4.76 1ghkA19 ALA 14 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1ghkA19 ASP 15 H -0.06 0.18 -0.16 -0.55 8.40 7.82 1ghkA19 ASP 15 HA 0.35 -0.03 0.39 -0.75 4.63 4.59 1ghkA19 ASP 15 HB2 0.03 0.03 0.25 -0.04 2.71 2.97 1ghkA19 ASP 15 HB3 0.07 0.17 0.31 -0.04 2.70 3.21 1ghkA19 GLY 16 H 0.08 0.49 0.24 -0.55 8.43 8.70 1ghkA19 GLY 16 HA2 -0.42 0.03 0.65 -0.51 4.01 3.76 1ghkA19 GLY 16 HA3 -0.25 0.05 0.32 -0.51 4.01 3.62 1ghkA19 THR 17 H -0.04 0.61 0.23 -0.55 8.28 8.53 1ghkA19 THR 17 HA 0.03 0.12 0.99 -0.75 4.39 4.77 1ghkA19 THR 17 HB -0.03 -0.09 -0.07 -0.04 4.32 4.09 1ghkA19 THR 17 HG23 0.00 -0.02 -0.36 -0.04 1.22 0.80 1ghkA19 VAL 18 H 0.05 0.29 0.16 -0.55 8.24 8.18 1ghkA19 VAL 18 HA -0.01 0.03 0.41 -0.75 4.13 3.80 1ghkA19 VAL 18 HB 0.07 -0.19 0.12 -0.04 2.12 2.08 1ghkA19 VAL 18 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 1ghkA19 VAL 18 HG23 0.12 0.03 -0.07 -0.04 0.95 0.98 1ghkA19 ALA 19 H -0.13 0.36 0.12 -0.55 8.40 8.21 1ghkA19 ALA 19 HA -0.04 0.27 0.82 -0.75 4.34 4.64 1ghkA19 ALA 19 HB3 -0.08 -0.04 -0.30 -0.04 1.41 0.96 1ghkA19 THR 20 H -0.25 0.13 0.17 -0.55 8.28 7.79 1ghkA19 THR 20 HA -0.06 0.10 0.55 -0.75 4.39 4.22 1ghkA19 THR 20 HB -0.23 -0.08 -0.04 -0.04 4.32 3.92 1ghkA19 THR 20 HG23 -0.13 0.01 -0.23 -0.04 1.22 0.83 1ghkA19 TRP 21 H 0.13 0.19 0.07 -0.55 7.97 7.80 1ghkA19 TRP 21 HA -0.14 0.09 0.79 -0.75 4.62 4.62 1ghkA19 TRP 21 HB2 -0.05 -0.08 0.22 -0.04 3.23 3.27 1ghkA19 TRP 21 HB3 -0.03 0.28 0.17 -0.04 3.23 3.61 1ghkA19 TRP 21 HD1 -0.03 -0.18 -0.00 -0.04 7.22 6.97 1ghkA19 TRP 21 HE1 -0.00 -0.00 -0.18 -0.04 10.20 9.98 1ghkA19 TRP 21 HE3 0.03 0.25 -0.01 -0.04 7.59 7.82 1ghkA19 TRP 21 HZ2 0.01 0.04 -0.03 -0.04 7.44 7.43 1ghkA19 TRP 21 HZ3 0.03 -0.04 -0.18 -0.04 7.13 6.89 1ghkA19 TRP 21 HH2 0.02 -0.05 -0.18 -0.04 7.19 6.94 1ghkA19 HIS 22 H -0.96 0.19 0.01 -0.55 8.41 7.10 1ghkA19 HIS 22 HA 0.07 -0.02 0.27 -0.75 4.63 4.19 1ghkA19 HIS 22 HB2 0.05 -0.02 0.04 -0.04 3.26 3.29 1ghkA19 HIS 22 HB3 0.03 -0.01 -0.00 -0.04 3.20 3.17 1ghkA19 HIS 22 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 1ghkA19 HIS 22 HE1 -0.17 -0.27 -0.20 -0.04 7.75 7.06 1ghkA19 LYS 23 H 0.31 0.09 -0.06 -0.55 8.42 8.21 1ghkA19 LYS 23 HA 0.13 0.16 0.73 -0.75 4.32 4.59 1ghkA19 LYS 23 HB2 0.15 0.00 0.09 -0.04 1.87 2.07 1ghkA19 LYS 23 HB3 0.14 0.06 0.08 -0.04 1.79 2.03 1ghkA19 LYS 23 HG2 0.07 0.00 0.07 -0.04 1.46 1.56 1ghkA19 LYS 23 HG3 0.08 0.04 0.07 -0.04 1.46 1.61 1ghkA19 LYS 23 HD2 0.08 -0.05 -0.06 -0.04 1.69 1.63 1ghkA19 LYS 23 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 1ghkA19 LYS 23 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 1ghkA19 LYS 23 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1ghkA19 LYS 24 H 0.09 0.12 0.13 -0.55 8.42 8.21 1ghkA19 LYS 24 HA 0.01 0.19 0.82 -0.75 4.32 4.59 1ghkA19 LYS 24 HB2 0.01 -0.07 -0.03 -0.04 1.87 1.74 1ghkA19 LYS 24 HB3 -0.04 0.12 -0.02 -0.04 1.79 1.81 1ghkA19 LYS 24 HG2 -0.13 -0.02 0.07 -0.04 1.46 1.33 1ghkA19 LYS 24 HG3 -0.07 0.13 0.02 -0.04 1.46 1.51 1ghkA19 LYS 24 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.54 1ghkA19 LYS 24 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.55 1ghkA19 LYS 24 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1ghkA19 LYS 24 HE3 0.06 0.09 -0.17 -0.04 2.99 2.93 1ghkA19 PRO 25 HA 0.01 -0.04 0.40 -0.51 4.44 4.30 1ghkA19 PRO 25 HB2 -0.07 0.31 -0.33 -0.04 2.28 2.15 1ghkA19 PRO 25 HB3 -0.08 -0.10 -0.21 -0.04 2.02 1.58 1ghkA19 PRO 25 HG2 -0.15 0.13 0.14 -0.04 2.03 2.11 1ghkA19 PRO 25 HG3 -0.29 -0.20 0.15 -0.04 2.03 1.65 1ghkA19 PRO 25 HD2 -0.16 0.15 0.21 -0.04 3.68 3.84 1ghkA19 PRO 25 HD3 -0.34 0.17 0.19 -0.04 3.65 3.62 1ghkA19 GLY 26 H 0.01 0.06 0.18 -0.55 8.43 8.13 1ghkA19 GLY 26 HA2 -0.00 0.05 0.33 -0.51 4.01 3.87 1ghkA19 GLY 26 HA3 -0.01 0.19 0.84 -0.51 4.01 4.52 1ghkA19 GLU 27 H 0.02 -0.00 0.11 -0.55 8.60 8.18 1ghkA19 GLU 27 HA 0.01 0.20 0.91 -0.75 4.29 4.66 1ghkA19 GLU 27 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 1ghkA19 GLU 27 HB3 0.02 0.01 -0.08 -0.04 1.99 1.90 1ghkA19 GLU 27 HG2 0.06 0.09 0.09 -0.04 2.34 2.53 1ghkA19 GLU 27 HG3 0.04 -0.18 -0.02 -0.04 2.34 2.15 1ghkA19 ALA 28 H 0.02 0.10 0.18 -0.55 8.40 8.14 1ghkA19 ALA 28 HA 0.02 0.14 0.65 -0.75 4.34 4.40 1ghkA19 ALA 28 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1ghkA19 VAL 29 H 0.02 0.24 0.30 -0.55 8.24 8.25 1ghkA19 VAL 29 HA 0.02 0.22 0.86 -0.75 4.13 4.48 1ghkA19 VAL 29 HB 0.02 -0.06 -0.11 -0.04 2.12 1.93 1ghkA19 VAL 29 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1ghkA19 VAL 29 HG23 0.04 0.01 -0.41 -0.04 0.95 0.55 1ghkA19 LYS 30 H 0.01 0.27 0.05 -0.55 8.42 8.20 1ghkA19 LYS 30 HA 0.01 -0.01 0.61 -0.75 4.32 4.17 1ghkA19 LYS 30 HB2 0.01 -0.03 -0.36 -0.04 1.87 1.44 1ghkA19 LYS 30 HB3 0.00 0.15 -0.13 -0.04 1.79 1.77 1ghkA19 LYS 30 HG2 0.00 -0.09 0.10 -0.04 1.46 1.43 1ghkA19 LYS 30 HG3 0.01 0.08 0.11 -0.04 1.46 1.61 1ghkA19 LYS 30 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.59 1ghkA19 LYS 30 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1ghkA19 LYS 30 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ghkA19 LYS 30 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1ghkA19 ARG 31 H 0.00 0.06 0.04 -0.55 8.46 8.01 1ghkA19 ARG 31 HA -0.00 -0.01 0.17 -0.75 4.34 3.74 1ghkA19 ARG 31 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 1ghkA19 ARG 31 HB3 -0.00 0.02 0.04 -0.04 1.80 1.82 1ghkA19 ARG 31 HG2 -0.01 -0.10 -0.01 -0.04 1.67 1.52 1ghkA19 ARG 31 HG3 -0.00 0.04 -0.06 -0.04 1.67 1.61 1ghkA19 ARG 31 HD2 -0.00 -0.01 -0.26 -0.04 3.22 2.91 1ghkA19 ARG 31 HD3 -0.01 -0.01 -0.20 -0.04 3.22 2.96 1ghkA19 ASP 32 H -0.01 0.17 0.15 -0.55 8.40 8.16 1ghkA19 ASP 32 HA -0.02 -0.04 0.33 -0.75 4.63 4.15 1ghkA19 ASP 32 HB2 -0.01 -0.09 -0.31 -0.04 2.71 2.26 1ghkA19 ASP 32 HB3 -0.01 0.21 0.36 -0.04 2.70 3.22 1ghkA19 GLU 33 H -0.02 -0.04 -0.01 -0.55 8.60 7.98 1ghkA19 GLU 33 HA -0.04 0.13 0.81 -0.75 4.29 4.44 1ghkA19 GLU 33 HB2 -0.01 0.26 -0.20 -0.04 2.09 2.10 1ghkA19 GLU 33 HB3 -0.00 -0.14 0.14 -0.04 1.99 1.95 1ghkA19 GLU 33 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1ghkA19 GLU 33 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 1ghkA19 LEU 34 H -0.10 0.15 0.04 -0.55 8.37 7.92 1ghkA19 LEU 34 HA -0.13 -0.07 0.37 -0.75 4.35 3.77 1ghkA19 LEU 34 HB2 -0.22 0.02 0.08 -0.04 1.64 1.48 1ghkA19 LEU 34 HB3 -0.42 0.04 0.01 -0.04 1.64 1.22 1ghkA19 LEU 34 HG -0.74 0.01 -0.25 -0.04 1.64 0.62 1ghkA19 LEU 34 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 1ghkA19 LEU 34 HD23 -0.55 0.01 -0.07 -0.04 0.89 0.24 1ghkA19 ILE 35 H -0.10 0.31 0.35 -0.55 8.25 8.26 1ghkA19 ILE 35 HA 0.09 0.18 0.93 -0.75 4.18 4.62 1ghkA19 ILE 35 HB -0.02 0.15 0.06 -0.04 1.89 2.04 1ghkA19 ILE 35 HG12 0.06 0.03 -0.10 -0.04 1.49 1.44 1ghkA19 ILE 35 HG13 0.00 0.06 -0.26 -0.04 1.21 0.97 1ghkA19 ILE 35 HG23 0.14 -0.02 -0.21 -0.04 0.93 0.80 1ghkA19 ILE 35 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1ghkA19 VAL 36 H -0.09 0.35 0.33 -0.55 8.24 8.29 1ghkA19 VAL 36 HA -0.32 0.13 0.75 -0.75 4.13 3.94 1ghkA19 VAL 36 HB -1.72 0.13 -0.22 -0.04 2.12 0.27 1ghkA19 VAL 36 HG13 -0.40 -0.01 -0.12 -0.04 0.97 0.40 1ghkA19 VAL 36 HG23 -1.47 0.01 -0.05 -0.04 0.95 -0.60 1ghkA19 ASP 37 H -0.29 0.34 0.32 -0.55 8.40 8.22 1ghkA19 ASP 37 HA -0.04 0.07 0.95 -0.75 4.63 4.85 1ghkA19 ASP 37 HB2 -0.08 -0.06 0.23 -0.04 2.71 2.75 1ghkA19 ASP 37 HB3 -0.03 0.15 0.18 -0.04 2.70 2.96 1ghkA19 ILE 38 H -0.04 0.63 0.20 -0.55 8.25 8.49 1ghkA19 ILE 38 HA -0.05 0.03 0.83 -0.75 4.18 4.23 1ghkA19 ILE 38 HB 0.01 -0.10 -0.11 -0.04 1.89 1.64 1ghkA19 ILE 38 HG12 -0.05 0.03 -0.26 -0.04 1.49 1.17 1ghkA19 ILE 38 HG13 -0.08 -0.17 -1.00 -0.04 1.21 -0.08 1ghkA19 ILE 38 HG23 0.07 0.03 -0.03 -0.04 0.93 0.96 1ghkA19 ILE 38 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 1ghkA19 GLU 39 H -0.01 0.39 0.21 -0.55 8.60 8.65 1ghkA19 GLU 39 HA -0.03 0.04 0.87 -0.75 4.29 4.42 1ghkA19 GLU 39 HB2 -0.03 -0.01 -0.23 -0.04 2.09 1.79 1ghkA19 GLU 39 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 1ghkA19 GLU 39 HG2 -0.03 -0.12 0.12 -0.04 2.34 2.27 1ghkA19 GLU 39 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.33 1ghkA19 THR 40 H -0.06 0.22 0.09 -0.55 8.28 7.98 1ghkA19 THR 40 HA -0.18 0.07 0.63 -0.75 4.39 4.15 1ghkA19 THR 40 HB -0.12 -0.28 0.13 -0.04 4.32 4.01 1ghkA19 THR 40 HG23 -0.42 -0.00 0.20 -0.04 1.22 0.96 1ghkA19 ASP 41 H -0.17 0.21 0.14 -0.55 8.40 8.03 1ghkA19 ASP 41 HA -0.06 0.08 0.35 -0.75 4.63 4.24 1ghkA19 ASP 41 HB2 -0.10 -0.01 0.16 -0.04 2.71 2.72 1ghkA19 ASP 41 HB3 -0.07 0.00 -0.00 -0.04 2.70 2.59 1ghkA19 LYS 42 H -0.08 -0.05 -0.39 -0.55 8.42 7.35 1ghkA19 LYS 42 HA -0.03 0.18 0.53 -0.75 4.32 4.25 1ghkA19 LYS 42 HB2 -0.03 -0.08 -0.13 -0.04 1.87 1.59 1ghkA19 LYS 42 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 1ghkA19 LYS 42 HG2 -0.02 0.01 0.16 -0.04 1.46 1.58 1ghkA19 LYS 42 HG3 -0.03 0.13 -0.24 -0.04 1.46 1.28 1ghkA19 LYS 42 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1ghkA19 LYS 42 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1ghkA19 LYS 42 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1ghkA19 LYS 42 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 1ghkA19 VAL 43 H -0.06 0.06 -0.20 -0.55 8.24 7.49 1ghkA19 VAL 43 HA -0.01 0.19 0.82 -0.75 4.13 4.37 1ghkA19 VAL 43 HB -0.04 -0.08 0.07 -0.04 2.12 2.02 1ghkA19 VAL 43 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1ghkA19 VAL 43 HG23 -0.01 0.08 -0.29 -0.04 0.95 0.68 1ghkA19 VAL 44 H -0.01 0.19 0.07 -0.55 8.24 7.94 1ghkA19 VAL 44 HA -0.01 0.06 0.78 -0.75 4.13 4.20 1ghkA19 VAL 44 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 1ghkA19 VAL 44 HG13 -0.01 -0.00 0.09 -0.04 0.97 1.00 1ghkA19 VAL 44 HG23 -0.01 0.04 0.11 -0.04 0.95 1.05 1ghkA19 MET 45 H -0.00 0.30 0.00 -0.55 8.47 8.22 1ghkA19 MET 45 HA 0.00 0.22 0.86 -0.75 4.52 4.85 1ghkA19 MET 45 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.07 1ghkA19 MET 45 HB3 0.01 -0.05 0.18 -0.04 2.03 2.13 1ghkA19 MET 45 HG2 0.03 -0.01 -0.71 -0.04 2.63 1.90 1ghkA19 MET 45 HG3 0.07 0.03 -0.13 -0.04 2.56 2.49 1ghkA19 MET 45 HE3 0.02 0.08 -0.05 -0.04 2.10 2.10 1ghkA19 GLU 46 H -0.01 0.30 0.23 -0.55 8.60 8.57 1ghkA19 GLU 46 HA -0.04 -0.01 0.76 -0.75 4.29 4.25 1ghkA19 GLU 46 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.03 1ghkA19 GLU 46 HB3 -0.02 0.12 -0.18 -0.04 1.99 1.87 1ghkA19 GLU 46 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1ghkA19 GLU 46 HG3 -0.03 -0.03 -0.27 -0.04 2.34 1.97 1ghkA19 VAL 47 H -0.06 0.29 0.22 -0.55 8.24 8.14 1ghkA19 VAL 47 HA -0.04 0.16 0.91 -0.75 4.13 4.41 1ghkA19 VAL 47 HB -0.13 0.03 0.24 -0.04 2.12 2.22 1ghkA19 VAL 47 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1ghkA19 VAL 47 HG23 -0.06 0.06 -0.22 -0.04 0.95 0.68 1ghkA19 LEU 48 H -0.03 0.19 0.06 -0.55 8.37 8.03 1ghkA19 LEU 48 HA -0.05 0.03 0.72 -0.75 4.35 4.29 1ghkA19 LEU 48 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 1ghkA19 LEU 48 HB3 -0.03 0.13 -0.07 -0.04 1.64 1.63 1ghkA19 LEU 48 HG -0.07 -0.08 -0.09 -0.04 1.64 1.37 1ghkA19 LEU 48 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 1ghkA19 LEU 48 HD23 -0.04 0.03 -0.25 -0.04 0.89 0.60 1ghkA19 ALA 49 H -0.02 0.10 0.02 -0.55 8.40 7.95 1ghkA19 ALA 49 HA 0.01 0.15 0.56 -0.75 4.34 4.30 1ghkA19 ALA 49 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 1ghkA19 GLU 50 H 0.01 0.24 0.09 -0.55 8.60 8.39 1ghkA19 GLU 50 HA -0.00 0.13 0.71 -0.75 4.29 4.38 1ghkA19 GLU 50 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1ghkA19 GLU 50 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1ghkA19 GLU 50 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1ghkA19 GLU 50 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 1ghkA19 ALA 51 H 0.01 0.02 -0.36 -0.55 8.40 7.51 1ghkA19 ALA 51 HA 0.00 -0.07 0.30 -0.75 4.34 3.82 1ghkA19 ALA 51 HB3 0.01 0.05 -0.15 -0.04 1.41 1.28 1ghkA19 ASP 52 H 0.01 0.05 0.08 -0.55 8.40 7.99 1ghkA19 ASP 52 HA 0.01 -0.03 -0.01 -0.75 4.63 3.86 1ghkA19 ASP 52 HB2 0.01 -0.02 0.20 -0.04 2.71 2.86 1ghkA19 ASP 52 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 1ghkA19 GLY 53 H 0.01 0.20 0.12 -0.55 8.43 8.22 1ghkA19 GLY 53 HA2 0.01 -0.10 -0.13 -0.51 4.01 3.27 1ghkA19 GLY 53 HA3 0.01 0.35 0.48 -0.51 4.01 4.35 1ghkA19 VAL 54 H 0.02 0.44 -0.04 -0.55 8.24 8.11 1ghkA19 VAL 54 HA 0.02 0.17 0.95 -0.75 4.13 4.52 1ghkA19 VAL 54 HB 0.01 0.00 0.10 -0.04 2.12 2.20 1ghkA19 VAL 54 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.91 1ghkA19 VAL 54 HG23 0.01 -0.03 -0.17 -0.04 0.95 0.72 1ghkA19 ILE 55 H 0.03 0.19 0.17 -0.55 8.25 8.09 1ghkA19 ILE 55 HA 0.05 0.03 0.49 -0.75 4.18 3.99 1ghkA19 ILE 55 HB 0.04 -0.28 0.21 -0.04 1.89 1.82 1ghkA19 ILE 55 HG12 0.09 -0.00 -0.04 -0.04 1.49 1.50 1ghkA19 ILE 55 HG13 0.07 0.06 -0.00 -0.04 1.21 1.29 1ghkA19 ILE 55 HG23 0.06 0.03 -0.17 -0.04 0.93 0.81 1ghkA19 ILE 55 HD13 0.18 0.02 -0.22 -0.04 0.88 0.82 1ghkA19 ALA 56 H 0.04 0.26 0.32 -0.55 8.40 8.47 1ghkA19 ALA 56 HA 0.00 0.17 0.79 -0.75 4.34 4.55 1ghkA19 ALA 56 HB3 0.01 -0.05 0.18 -0.04 1.41 1.52 1ghkA19 GLU 57 H -0.01 0.04 0.27 -0.55 8.60 8.35 1ghkA19 GLU 57 HA -0.11 0.05 0.42 -0.75 4.29 3.89 1ghkA19 GLU 57 HB2 -0.04 -0.04 -0.51 -0.04 2.09 1.46 1ghkA19 GLU 57 HB3 -0.07 0.06 -0.14 -0.04 1.99 1.80 1ghkA19 GLU 57 HG2 -0.07 -0.00 0.05 -0.04 2.34 2.28 1ghkA19 GLU 57 HG3 -0.10 -0.07 0.20 -0.04 2.34 2.33 1ghkA19 ILE 58 H -0.28 0.15 0.18 -0.55 8.25 7.75 1ghkA19 ILE 58 HA -0.25 0.32 0.89 -0.75 4.18 4.38 1ghkA19 ILE 58 HB -0.59 0.00 0.12 -0.04 1.89 1.38 1ghkA19 ILE 58 HG12 -3.16 0.02 0.01 -0.04 1.49 -1.68 1ghkA19 ILE 58 HG13 -0.81 -0.17 0.02 -0.04 1.21 0.21 1ghkA19 ILE 58 HG23 -0.72 0.06 0.01 -0.04 0.93 0.24 1ghkA19 ILE 58 HD13 -1.08 0.02 0.09 -0.04 0.88 -0.14 1ghkA19 VAL 59 H 0.01 0.36 0.14 -0.55 8.24 8.21 1ghkA19 VAL 59 HA -0.03 0.11 0.66 -0.75 4.13 4.11 1ghkA19 VAL 59 HB 0.06 -0.04 0.30 -0.04 2.12 2.40 1ghkA19 VAL 59 HG13 0.02 -0.04 -0.03 -0.04 0.97 0.87 1ghkA19 VAL 59 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1ghkA19 LYS 60 H 0.09 0.03 0.13 -0.55 8.42 8.11 1ghkA19 LYS 60 HA 0.03 0.18 0.66 -0.75 4.32 4.43 1ghkA19 LYS 60 HB2 0.09 -0.02 0.06 -0.04 1.87 1.95 1ghkA19 LYS 60 HB3 0.12 0.05 -0.03 -0.04 1.79 1.89 1ghkA19 LYS 60 HG2 0.06 -0.02 0.05 -0.04 1.46 1.50 1ghkA19 LYS 60 HG3 0.04 0.07 0.07 -0.04 1.46 1.59 1ghkA19 LYS 60 HD2 0.06 -0.07 -0.03 -0.04 1.69 1.62 1ghkA19 LYS 60 HD3 0.05 0.14 -0.01 -0.04 1.68 1.82 1ghkA19 LYS 60 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1ghkA19 LYS 60 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1ghkA19 ASN 61 H 0.07 0.11 0.11 -0.55 8.53 8.27 1ghkA19 ASN 61 HA 0.05 0.20 0.85 -0.75 4.76 5.10 1ghkA19 ASN 61 HB2 0.04 -0.02 0.03 -0.04 2.88 2.88 1ghkA19 ASN 61 HB3 0.05 0.06 0.04 -0.04 2.79 2.89 1ghkA19 ASN 61 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1ghkA19 ASN 61 HD22 -0.02 0.05 -0.06 -0.04 7.74 7.67 1ghkA19 GLU 62 H 0.28 0.14 0.09 -0.55 8.60 8.57 1ghkA19 GLU 62 HA 0.16 -0.04 0.29 -0.75 4.29 3.95 1ghkA19 GLU 62 HB2 0.05 0.25 -0.37 -0.04 2.09 1.97 1ghkA19 GLU 62 HB3 0.27 -0.05 -0.07 -0.04 1.99 2.11 1ghkA19 GLU 62 HG2 0.30 0.02 0.11 -0.04 2.34 2.72 1ghkA19 GLU 62 HG3 0.16 -0.01 0.11 -0.04 2.34 2.56 1ghkA19 GLY 63 H 0.03 0.08 -0.33 -0.55 8.43 7.67 1ghkA19 GLY 63 HA2 0.01 0.11 0.25 -0.51 4.01 3.87 1ghkA19 GLY 63 HA3 0.02 0.07 0.44 -0.51 4.01 4.04 1ghkA19 ASP 64 H 0.06 0.02 -0.40 -0.55 8.40 7.53 1ghkA19 ASP 64 HA 0.03 0.20 0.81 -0.75 4.63 4.92 1ghkA19 ASP 64 HB2 0.04 0.01 -0.03 -0.04 2.71 2.69 1ghkA19 ASP 64 HB3 0.07 0.32 0.03 -0.04 2.70 3.07 1ghkA19 THR 65 H 0.03 0.15 0.17 -0.55 8.28 8.08 1ghkA19 THR 65 HA 0.03 0.22 1.06 -0.75 4.39 4.95 1ghkA19 THR 65 HB 0.02 -0.05 0.20 -0.04 4.32 4.45 1ghkA19 THR 65 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 1ghkA19 VAL 66 H 0.08 0.40 0.16 -0.55 8.24 8.33 1ghkA19 VAL 66 HA 0.07 0.22 0.88 -0.75 4.13 4.55 1ghkA19 VAL 66 HB 0.09 -0.07 0.13 -0.04 2.12 2.23 1ghkA19 VAL 66 HG13 0.09 0.03 -0.19 -0.04 0.97 0.85 1ghkA19 VAL 66 HG23 0.14 -0.02 -0.21 -0.04 0.95 0.83 1ghkA19 LEU 67 H 0.08 0.14 0.13 -0.55 8.37 8.18 1ghkA19 LEU 67 HA 0.18 0.18 0.92 -0.75 4.35 4.88 1ghkA19 LEU 67 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.57 1ghkA19 LEU 67 HB3 0.03 0.14 -0.07 -0.04 1.64 1.70 1ghkA19 LEU 67 HG 0.08 -0.03 0.12 -0.04 1.64 1.77 1ghkA19 LEU 67 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1ghkA19 LEU 67 HD23 0.03 0.00 -0.00 -0.04 0.89 0.89 1ghkA19 SER 68 H 0.03 0.18 0.06 -0.55 8.46 8.18 1ghkA19 SER 68 HA -0.51 0.07 0.20 -0.75 4.49 3.49 1ghkA19 SER 68 HB2 -0.45 -0.08 0.10 -0.04 3.95 3.47 1ghkA19 SER 68 HB3 -0.10 0.06 0.11 -0.04 3.93 3.96 1ghkA19 GLY 69 H -0.20 0.26 0.00 -0.55 8.43 7.95 1ghkA19 GLY 69 HA2 -0.07 0.05 0.27 -0.51 4.01 3.75 1ghkA19 GLY 69 HA3 -0.06 0.10 0.46 -0.51 4.01 3.99 1ghkA19 GLU 70 H -0.05 0.20 -0.23 -0.55 8.60 7.97 1ghkA19 GLU 70 HA 0.01 0.10 0.52 -0.75 4.29 4.16 1ghkA19 GLU 70 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 1ghkA19 GLU 70 HB3 0.04 -0.09 0.15 -0.04 1.99 2.05 1ghkA19 GLU 70 HG2 0.06 -0.09 0.01 -0.04 2.34 2.27 1ghkA19 GLU 70 HG3 0.06 0.06 -0.33 -0.04 2.34 2.09 1ghkA19 LEU 71 H 0.02 0.20 0.19 -0.55 8.37 8.23 1ghkA19 LEU 71 HA 0.04 0.08 0.55 -0.75 4.35 4.26 1ghkA19 LEU 71 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 1ghkA19 LEU 71 HB3 0.03 -0.02 0.17 -0.04 1.64 1.78 1ghkA19 LEU 71 HG 0.05 -0.08 -0.06 -0.04 1.64 1.51 1ghkA19 LEU 71 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1ghkA19 LEU 71 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1ghkA19 LEU 72 H 0.09 0.40 0.43 -0.55 8.37 8.74 1ghkA19 LEU 72 HA 0.17 0.01 0.80 -0.75 4.35 4.58 1ghkA19 LEU 72 HB2 0.21 0.05 -0.12 -0.04 1.64 1.75 1ghkA19 LEU 72 HB3 0.37 -0.05 0.04 -0.04 1.64 1.96 1ghkA19 LEU 72 HG 0.08 0.06 0.03 -0.04 1.64 1.77 1ghkA19 LEU 72 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1ghkA19 LEU 72 HD23 0.11 -0.01 -0.32 -0.04 0.89 0.63 1ghkA19 GLY 73 H 0.12 0.34 0.19 -0.55 8.43 8.53 1ghkA19 GLY 73 HA2 0.07 0.25 0.45 -0.51 4.01 4.27 1ghkA19 GLY 73 HA3 0.21 0.05 0.53 -0.51 4.01 4.29 1ghkA19 LYS 74 H 0.06 0.12 0.29 -0.55 8.42 8.34 1ghkA19 LYS 74 HA 0.05 0.01 1.05 -0.75 4.32 4.68 1ghkA19 LYS 74 HB2 0.02 -0.03 0.08 -0.04 1.87 1.91 1ghkA19 LYS 74 HB3 0.03 0.09 -0.05 -0.04 1.79 1.82 1ghkA19 LYS 74 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1ghkA19 LYS 74 HG3 0.04 -0.01 -0.46 -0.04 1.46 0.99 1ghkA19 LYS 74 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1ghkA19 LYS 74 HD3 0.02 0.02 -0.06 -0.04 1.68 1.61 1ghkA19 LYS 74 HE2 0.02 -0.04 -0.09 -0.04 2.99 2.83 1ghkA19 LYS 74 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1ghkA19 LEU 75 H 0.04 0.37 0.09 -0.55 8.37 8.33 1ghkA19 LEU 75 HA 0.05 0.05 0.83 -0.75 4.35 4.52 1ghkA19 LEU 75 HB2 0.05 0.01 0.04 -0.04 1.64 1.69 1ghkA19 LEU 75 HB3 0.03 -0.10 0.12 -0.04 1.64 1.65 1ghkA19 LEU 75 HG 0.03 0.23 -0.11 -0.04 1.64 1.75 1ghkA19 LEU 75 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.78 1ghkA19 LEU 75 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1ghkA19 THR 76 H 0.03 0.38 0.17 -0.55 8.28 8.31 1ghkA19 THR 76 HA 0.01 0.13 0.88 -0.75 4.39 4.66 1ghkA19 THR 76 HB 0.01 0.15 0.16 -0.04 4.32 4.60 1ghkA19 THR 76 HG23 0.01 0.00 0.10 -0.04 1.22 1.29 1ghkA19 GLU 77 H 0.01 0.07 0.15 -0.55 8.60 8.28 1ghkA19 GLU 77 HA 0.01 0.25 0.59 -0.75 4.29 4.39 1ghkA19 GLU 77 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 1ghkA19 GLU 77 HB3 0.01 -0.09 0.16 -0.04 1.99 2.03 1ghkA19 GLU 77 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1ghkA19 GLU 77 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 1ghkA19 GLY 78 H 0.01 0.27 0.14 -0.55 8.43 8.30 1ghkA19 GLY 78 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1ghkA19 GLY 78 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 1ghkA19 GLY 79 H 0.01 0.13 0.03 -0.55 8.43 8.05 1ghkA19 GLY 79 HA2 0.00 0.24 0.68 -0.51 4.01 4.43 1ghkA19 GLY 79 HA3 0.00 0.05 0.18 -0.51 4.01 3.73