============================================================================= 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 11.568 2.553 -3.123 -99.200 -91.000 TRP 21 1.040 -1.038 -2.174 -10.477 -99.200 -91.000 TRP6 21 1.020 -2.507 -0.957 -9.031 -99.200 -91.000 HIS 22 0.900 -2.606 -8.102 -6.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghkA3 ALA 1 HA 0.01 0.03 -0.05 -0.75 4.34 3.57 1ghkA3 ALA 1 HB3 0.01 -0.05 -0.03 -0.04 1.41 1.29 1ghkA3 ILE 2 H 0.02 0.16 -0.02 -0.55 8.25 7.85 1ghkA3 ILE 2 HA 0.01 0.12 0.74 -0.75 4.18 4.30 1ghkA3 ILE 2 HB 0.01 0.02 -0.05 -0.04 1.89 1.83 1ghkA3 ILE 2 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1ghkA3 ILE 2 HG13 0.03 -0.09 0.14 -0.04 1.21 1.24 1ghkA3 ILE 2 HG23 0.01 -0.00 -0.35 -0.04 0.93 0.55 1ghkA3 ILE 2 HD13 0.03 -0.02 -0.22 -0.04 0.88 0.63 1ghkA3 ASP 3 H 0.01 0.19 0.11 -0.55 8.40 8.16 1ghkA3 ASP 3 HA 0.03 0.06 0.81 -0.75 4.63 4.78 1ghkA3 ASP 3 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 1ghkA3 ASP 3 HB3 0.01 0.00 0.13 -0.04 2.70 2.81 1ghkA3 ILE 4 H 0.06 0.49 0.22 -0.55 8.25 8.47 1ghkA3 ILE 4 HA 0.02 0.19 0.70 -0.75 4.18 4.33 1ghkA3 ILE 4 HB 0.13 -0.01 0.06 -0.04 1.89 2.04 1ghkA3 ILE 4 HG12 0.03 0.05 -0.22 -0.04 1.49 1.31 1ghkA3 ILE 4 HG13 0.07 0.03 -0.26 -0.04 1.21 1.00 1ghkA3 ILE 4 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1ghkA3 ILE 4 HD13 0.13 -0.02 -0.21 -0.04 0.88 0.74 1ghkA3 LYS 5 H 0.01 0.32 -0.11 -0.55 8.42 8.09 1ghkA3 LYS 5 HA 0.04 0.12 0.96 -0.75 4.32 4.68 1ghkA3 LYS 5 HB2 0.01 -0.04 -0.25 -0.04 1.87 1.55 1ghkA3 LYS 5 HB3 0.02 -0.08 -0.21 -0.04 1.79 1.48 1ghkA3 LYS 5 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1ghkA3 LYS 5 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.31 1ghkA3 LYS 5 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1ghkA3 LYS 5 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.48 1ghkA3 LYS 5 HE2 -0.01 0.06 0.02 -0.04 2.99 3.02 1ghkA3 LYS 5 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1ghkA3 ALA 6 H 0.01 0.36 0.22 -0.55 8.40 8.45 1ghkA3 ALA 6 HA -0.06 0.07 0.44 -0.75 4.34 4.04 1ghkA3 ALA 6 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1ghkA3 PRO 7 HA -0.15 0.14 0.42 -0.51 4.44 4.34 1ghkA3 PRO 7 HB2 -0.24 0.06 -0.04 -0.04 2.28 2.01 1ghkA3 PRO 7 HB3 -0.14 0.06 0.06 -0.04 2.02 1.96 1ghkA3 PRO 7 HG2 -0.41 0.02 -0.13 -0.04 2.03 1.47 1ghkA3 PRO 7 HG3 -0.15 0.04 -0.01 -0.04 2.03 1.87 1ghkA3 PRO 7 HD2 -0.29 0.06 0.07 -0.04 3.68 3.48 1ghkA3 PRO 7 HD3 -0.12 0.17 0.14 -0.04 3.65 3.80 1ghkA3 THR 8 H -0.17 0.15 0.08 -0.55 8.28 7.79 1ghkA3 THR 8 HA -0.17 0.04 0.75 -0.75 4.39 4.25 1ghkA3 THR 8 HB -0.06 0.00 0.17 -0.04 4.32 4.38 1ghkA3 THR 8 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1ghkA3 PHE 9 H -0.24 0.09 0.05 -0.55 8.34 7.68 1ghkA3 PHE 9 HA -0.00 -0.01 0.32 -0.75 4.62 4.17 1ghkA3 PHE 9 HB2 0.00 0.02 -0.03 -0.04 3.15 3.09 1ghkA3 PHE 9 HB3 0.00 0.02 -0.04 -0.04 3.06 2.99 1ghkA3 PHE 9 HD2 0.00 -0.05 -0.09 -0.04 7.28 7.10 1ghkA3 PHE 9 HE2 0.00 -0.07 -0.33 -0.04 7.38 6.95 1ghkA3 PHE 9 HZ 0.00 -0.10 -0.28 -0.04 7.32 6.90 1ghkA3 PRO 10 HA 0.05 0.14 0.45 -0.51 4.44 4.58 1ghkA3 PRO 10 HB2 0.04 -0.19 0.19 -0.04 2.28 2.29 1ghkA3 PRO 10 HB3 0.04 0.08 0.14 -0.04 2.02 2.24 1ghkA3 PRO 10 HG2 0.07 -0.07 0.00 -0.04 2.03 1.99 1ghkA3 PRO 10 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 1ghkA3 PRO 10 HD2 0.25 0.08 0.14 -0.04 3.68 4.11 1ghkA3 PRO 10 HD3 0.17 0.14 0.19 -0.04 3.65 4.11 1ghkA3 GLU 11 H 0.03 0.05 0.16 -0.55 8.60 8.30 1ghkA3 GLU 11 HA 0.03 0.22 0.57 -0.75 4.29 4.36 1ghkA3 GLU 11 HB2 0.02 -0.06 0.20 -0.04 2.09 2.21 1ghkA3 GLU 11 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1ghkA3 GLU 11 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1ghkA3 GLU 11 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1ghkA3 SER 12 H 0.02 0.03 0.09 -0.55 8.46 8.05 1ghkA3 SER 12 HA 0.00 0.05 0.32 -0.75 4.49 4.11 1ghkA3 SER 12 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1ghkA3 SER 12 HB3 0.02 -0.05 0.04 -0.04 3.93 3.89 1ghkA3 ILE 13 H 0.03 -0.07 -0.93 -0.55 8.25 6.73 1ghkA3 ILE 13 HA -0.04 0.15 0.91 -0.75 4.18 4.44 1ghkA3 ILE 13 HB 0.06 -0.01 0.02 -0.04 1.89 1.92 1ghkA3 ILE 13 HG12 -0.02 0.09 -0.17 -0.04 1.49 1.36 1ghkA3 ILE 13 HG13 0.02 -0.12 -0.19 -0.04 1.21 0.88 1ghkA3 ILE 13 HG23 -0.22 -0.01 0.11 -0.04 0.93 0.77 1ghkA3 ILE 13 HD13 0.04 -0.02 0.02 -0.04 0.88 0.89 1ghkA3 ALA 14 H -0.11 0.12 0.10 -0.55 8.40 7.96 1ghkA3 ALA 14 HA 0.02 0.27 0.88 -0.75 4.34 4.75 1ghkA3 ALA 14 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1ghkA3 ASP 15 H -0.50 0.18 0.00 -0.55 8.40 7.53 1ghkA3 ASP 15 HA -0.43 0.06 0.45 -0.75 4.63 3.95 1ghkA3 ASP 15 HB2 -0.20 -0.04 0.28 -0.04 2.71 2.70 1ghkA3 ASP 15 HB3 -0.13 0.16 0.34 -0.04 2.70 3.03 1ghkA3 GLY 16 H -0.29 0.40 0.32 -0.55 8.43 8.31 1ghkA3 GLY 16 HA2 -0.31 0.09 0.64 -0.51 4.01 3.91 1ghkA3 GLY 16 HA3 -0.09 -0.03 0.31 -0.51 4.01 3.68 1ghkA3 THR 17 H 0.04 0.38 0.25 -0.55 8.28 8.40 1ghkA3 THR 17 HA 0.02 0.32 0.96 -0.75 4.39 4.93 1ghkA3 THR 17 HB -0.00 0.06 0.12 -0.04 4.32 4.45 1ghkA3 THR 17 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 1ghkA3 VAL 18 H 0.05 0.35 0.12 -0.55 8.24 8.22 1ghkA3 VAL 18 HA 0.01 -0.02 0.38 -0.75 4.13 3.74 1ghkA3 VAL 18 HB 0.09 -0.16 0.18 -0.04 2.12 2.18 1ghkA3 VAL 18 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 1ghkA3 VAL 18 HG23 0.15 -0.00 -0.04 -0.04 0.95 1.01 1ghkA3 ALA 19 H -0.11 0.33 0.22 -0.55 8.40 8.29 1ghkA3 ALA 19 HA -0.03 0.25 0.81 -0.75 4.34 4.61 1ghkA3 ALA 19 HB3 -0.07 -0.07 -0.35 -0.04 1.41 0.88 1ghkA3 THR 20 H -0.24 0.15 0.19 -0.55 8.28 7.83 1ghkA3 THR 20 HA -0.05 0.09 0.58 -0.75 4.39 4.25 1ghkA3 THR 20 HB -0.23 -0.07 -0.04 -0.04 4.32 3.94 1ghkA3 THR 20 HG23 -0.14 0.00 -0.23 -0.04 1.22 0.81 1ghkA3 TRP 21 H 0.14 0.18 0.06 -0.55 7.97 7.80 1ghkA3 TRP 21 HA -0.12 0.09 0.78 -0.75 4.62 4.61 1ghkA3 TRP 21 HB2 -0.05 -0.07 0.20 -0.04 3.23 3.27 1ghkA3 TRP 21 HB3 -0.02 0.25 0.14 -0.04 3.23 3.56 1ghkA3 TRP 21 HD1 -0.03 -0.11 -0.10 -0.04 7.22 6.95 1ghkA3 TRP 21 HE1 0.00 -0.03 -0.18 -0.04 10.20 9.95 1ghkA3 TRP 21 HE3 0.03 0.26 0.01 -0.04 7.59 7.85 1ghkA3 TRP 21 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 1ghkA3 TRP 21 HZ3 0.03 -0.04 -0.17 -0.04 7.13 6.92 1ghkA3 TRP 21 HH2 0.02 -0.03 -0.15 -0.04 7.19 6.99 1ghkA3 HIS 22 H -0.89 0.22 0.04 -0.55 8.41 7.23 1ghkA3 HIS 22 HA 0.06 -0.02 0.27 -0.75 4.63 4.20 1ghkA3 HIS 22 HB2 0.05 -0.05 0.05 -0.04 3.26 3.27 1ghkA3 HIS 22 HB3 0.03 -0.01 -0.00 -0.04 3.20 3.17 1ghkA3 HIS 22 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.87 1ghkA3 HIS 22 HE1 -0.18 -0.22 -0.30 -0.04 7.75 7.00 1ghkA3 LYS 23 H 0.31 0.08 -0.07 -0.55 8.42 8.19 1ghkA3 LYS 23 HA 0.13 0.18 0.81 -0.75 4.32 4.69 1ghkA3 LYS 23 HB2 0.14 -0.03 0.05 -0.04 1.87 1.99 1ghkA3 LYS 23 HB3 0.13 0.10 0.06 -0.04 1.79 2.05 1ghkA3 LYS 23 HG2 0.07 -0.01 0.09 -0.04 1.46 1.57 1ghkA3 LYS 23 HG3 0.08 0.06 0.06 -0.04 1.46 1.62 1ghkA3 LYS 23 HD2 0.07 0.01 -0.01 -0.04 1.69 1.71 1ghkA3 LYS 23 HD3 0.05 0.02 0.02 -0.04 1.68 1.72 1ghkA3 LYS 23 HE2 0.08 0.06 -0.11 -0.04 2.99 2.97 1ghkA3 LYS 23 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.88 1ghkA3 LYS 24 H 0.09 0.10 0.15 -0.55 8.42 8.20 1ghkA3 LYS 24 HA 0.01 0.21 0.89 -0.75 4.32 4.67 1ghkA3 LYS 24 HB2 -0.01 0.02 -0.04 -0.04 1.87 1.80 1ghkA3 LYS 24 HB3 -0.07 0.02 0.12 -0.04 1.79 1.81 1ghkA3 LYS 24 HG2 0.05 0.02 -0.41 -0.04 1.46 1.08 1ghkA3 LYS 24 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1ghkA3 LYS 24 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1ghkA3 LYS 24 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1ghkA3 LYS 24 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1ghkA3 LYS 24 HE3 0.03 0.08 -0.07 -0.04 2.99 2.98 1ghkA3 PRO 25 HA 0.03 0.01 0.41 -0.51 4.44 4.39 1ghkA3 PRO 25 HB2 -0.06 0.24 -0.65 -0.04 2.28 1.77 1ghkA3 PRO 25 HB3 -0.06 -0.05 -0.12 -0.04 2.02 1.75 1ghkA3 PRO 25 HG2 -0.15 0.13 0.10 -0.04 2.03 2.06 1ghkA3 PRO 25 HG3 -0.33 -0.09 0.08 -0.04 2.03 1.65 1ghkA3 PRO 25 HD2 -0.16 0.14 0.22 -0.04 3.68 3.85 1ghkA3 PRO 25 HD3 -0.34 0.19 0.21 -0.04 3.65 3.67 1ghkA3 GLY 26 H 0.02 0.03 0.06 -0.55 8.43 7.99 1ghkA3 GLY 26 HA2 0.00 0.09 0.32 -0.51 4.01 3.90 1ghkA3 GLY 26 HA3 -0.01 0.18 0.71 -0.51 4.01 4.39 1ghkA3 GLU 27 H 0.02 0.07 -0.25 -0.55 8.60 7.90 1ghkA3 GLU 27 HA 0.01 0.14 0.70 -0.75 4.29 4.40 1ghkA3 GLU 27 HB2 0.03 -0.06 0.17 -0.04 2.09 2.18 1ghkA3 GLU 27 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.95 1ghkA3 GLU 27 HG2 0.06 0.20 0.11 -0.04 2.34 2.66 1ghkA3 GLU 27 HG3 0.05 -0.15 -0.16 -0.04 2.34 2.04 1ghkA3 ALA 28 H 0.02 0.08 0.19 -0.55 8.40 8.14 1ghkA3 ALA 28 HA 0.02 0.19 0.77 -0.75 4.34 4.56 1ghkA3 ALA 28 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 1ghkA3 VAL 29 H 0.02 0.13 0.26 -0.55 8.24 8.09 1ghkA3 VAL 29 HA 0.02 0.20 0.77 -0.75 4.13 4.36 1ghkA3 VAL 29 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 1ghkA3 VAL 29 HG13 0.04 0.07 -0.22 -0.04 0.97 0.81 1ghkA3 VAL 29 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 1ghkA3 LYS 30 H 0.01 0.26 0.08 -0.55 8.42 8.21 1ghkA3 LYS 30 HA 0.00 0.08 0.79 -0.75 4.32 4.44 1ghkA3 LYS 30 HB2 0.00 -0.01 -0.25 -0.04 1.87 1.58 1ghkA3 LYS 30 HB3 -0.00 0.09 -0.14 -0.04 1.79 1.69 1ghkA3 LYS 30 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 1ghkA3 LYS 30 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 1ghkA3 LYS 30 HD2 0.00 -0.04 0.12 -0.04 1.69 1.73 1ghkA3 LYS 30 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1ghkA3 LYS 30 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1ghkA3 LYS 30 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1ghkA3 ARG 31 H 0.00 0.11 0.06 -0.55 8.46 8.08 1ghkA3 ARG 31 HA -0.00 -0.15 0.16 -0.75 4.34 3.59 1ghkA3 ARG 31 HB2 -0.00 0.04 0.10 -0.04 1.90 1.99 1ghkA3 ARG 31 HB3 -0.00 0.11 -0.03 -0.04 1.80 1.84 1ghkA3 ARG 31 HG2 -0.00 0.02 0.17 -0.04 1.67 1.82 1ghkA3 ARG 31 HG3 0.00 -0.10 0.19 -0.04 1.67 1.72 1ghkA3 ARG 31 HD2 0.00 0.01 0.07 -0.04 3.22 3.26 1ghkA3 ARG 31 HD3 -0.00 0.05 0.05 -0.04 3.22 3.27 1ghkA3 ASP 32 H -0.01 0.03 -0.02 -0.55 8.40 7.86 1ghkA3 ASP 32 HA -0.02 0.07 0.31 -0.75 4.63 4.23 1ghkA3 ASP 32 HB2 -0.01 -0.09 -0.36 -0.04 2.71 2.21 1ghkA3 ASP 32 HB3 -0.01 0.17 0.42 -0.04 2.70 3.23 1ghkA3 GLU 33 H -0.02 0.04 0.08 -0.55 8.60 8.15 1ghkA3 GLU 33 HA -0.04 0.13 0.92 -0.75 4.29 4.55 1ghkA3 GLU 33 HB2 -0.01 0.11 -0.10 -0.04 2.09 2.05 1ghkA3 GLU 33 HB3 -0.01 -0.10 0.17 -0.04 1.99 2.00 1ghkA3 GLU 33 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 1ghkA3 GLU 33 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.25 1ghkA3 LEU 34 H -0.09 0.13 0.09 -0.55 8.37 7.96 1ghkA3 LEU 34 HA -0.12 -0.02 0.32 -0.75 4.35 3.78 1ghkA3 LEU 34 HB2 -0.20 0.02 0.09 -0.04 1.64 1.50 1ghkA3 LEU 34 HB3 -0.35 0.02 -0.01 -0.04 1.64 1.26 1ghkA3 LEU 34 HG -0.58 0.01 -0.12 -0.04 1.64 0.91 1ghkA3 LEU 34 HD13 -0.12 0.05 -0.07 -0.04 0.93 0.75 1ghkA3 LEU 34 HD23 -0.71 0.01 -0.07 -0.04 0.89 0.08 1ghkA3 ILE 35 H -0.13 0.19 0.31 -0.55 8.25 8.06 1ghkA3 ILE 35 HA 0.06 0.13 0.80 -0.75 4.18 4.41 1ghkA3 ILE 35 HB -0.04 0.08 0.05 -0.04 1.89 1.94 1ghkA3 ILE 35 HG12 0.04 0.03 -0.06 -0.04 1.49 1.46 1ghkA3 ILE 35 HG13 -0.02 0.06 -0.46 -0.04 1.21 0.75 1ghkA3 ILE 35 HG23 0.13 -0.03 -0.15 -0.04 0.93 0.85 1ghkA3 ILE 35 HD13 0.02 -0.03 -0.25 -0.04 0.88 0.58 1ghkA3 VAL 36 H -0.12 0.39 0.38 -0.55 8.24 8.34 1ghkA3 VAL 36 HA -0.40 0.17 0.80 -0.75 4.13 3.94 1ghkA3 VAL 36 HB -1.48 0.08 -0.26 -0.04 2.12 0.42 1ghkA3 VAL 36 HG13 -0.33 -0.00 -0.21 -0.04 0.97 0.39 1ghkA3 VAL 36 HG23 -1.57 -0.01 -0.02 -0.04 0.95 -0.70 1ghkA3 ASP 37 H -0.37 0.25 0.26 -0.55 8.40 7.99 1ghkA3 ASP 37 HA -0.07 0.11 1.01 -0.75 4.63 4.93 1ghkA3 ASP 37 HB2 -0.11 -0.09 0.20 -0.04 2.71 2.66 1ghkA3 ASP 37 HB3 -0.04 0.20 0.11 -0.04 2.70 2.93 1ghkA3 ILE 38 H -0.05 0.44 -0.03 -0.55 8.25 8.06 1ghkA3 ILE 38 HA -0.04 0.09 0.82 -0.75 4.18 4.30 1ghkA3 ILE 38 HB 0.00 -0.07 -0.04 -0.04 1.89 1.74 1ghkA3 ILE 38 HG12 -0.05 -0.03 -0.29 -0.04 1.49 1.07 1ghkA3 ILE 38 HG13 -0.04 0.06 -0.15 -0.04 1.21 1.04 1ghkA3 ILE 38 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 1ghkA3 ILE 38 HD13 -0.09 0.01 -0.51 -0.04 0.88 0.25 1ghkA3 GLU 39 H 0.03 0.31 0.07 -0.55 8.60 8.46 1ghkA3 GLU 39 HA 0.01 0.05 0.92 -0.75 4.29 4.51 1ghkA3 GLU 39 HB2 -0.00 0.01 -0.24 -0.04 2.09 1.82 1ghkA3 GLU 39 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1ghkA3 GLU 39 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1ghkA3 GLU 39 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1ghkA3 THR 40 H 0.03 0.27 0.04 -0.55 8.28 8.07 1ghkA3 THR 40 HA 0.02 0.18 0.93 -0.75 4.39 4.77 1ghkA3 THR 40 HB 0.06 -0.14 0.10 -0.04 4.32 4.30 1ghkA3 THR 40 HG23 0.14 -0.00 0.14 -0.04 1.22 1.46 1ghkA3 ASP 41 H 0.00 0.13 0.13 -0.55 8.40 8.11 1ghkA3 ASP 41 HA -0.01 0.10 0.35 -0.75 4.63 4.32 1ghkA3 ASP 41 HB2 -0.01 0.04 0.14 -0.04 2.71 2.83 1ghkA3 ASP 41 HB3 0.01 -0.15 0.15 -0.04 2.70 2.67 1ghkA3 LYS 42 H 0.01 0.03 -0.12 -0.55 8.42 7.79 1ghkA3 LYS 42 HA 0.01 0.26 0.72 -0.75 4.32 4.55 1ghkA3 LYS 42 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 1ghkA3 LYS 42 HB3 0.00 0.02 0.16 -0.04 1.79 1.93 1ghkA3 LYS 42 HG2 0.00 0.21 -0.24 -0.04 1.46 1.39 1ghkA3 LYS 42 HG3 0.00 -0.16 -0.41 -0.04 1.46 0.84 1ghkA3 LYS 42 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1ghkA3 LYS 42 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1ghkA3 LYS 42 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1ghkA3 LYS 42 HE3 0.00 0.05 -0.00 -0.04 2.99 2.99 1ghkA3 VAL 43 H 0.02 0.13 -0.33 -0.55 8.24 7.51 1ghkA3 VAL 43 HA 0.01 0.22 0.84 -0.75 4.13 4.45 1ghkA3 VAL 43 HB 0.04 -0.09 0.07 -0.04 2.12 2.09 1ghkA3 VAL 43 HG13 0.01 0.01 -0.16 -0.04 0.97 0.80 1ghkA3 VAL 43 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 1ghkA3 VAL 44 H 0.01 0.20 0.04 -0.55 8.24 7.94 1ghkA3 VAL 44 HA 0.01 0.16 0.83 -0.75 4.13 4.36 1ghkA3 VAL 44 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 1ghkA3 VAL 44 HG13 -0.00 0.04 -0.05 -0.04 0.97 0.92 1ghkA3 VAL 44 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1ghkA3 MET 45 H 0.00 0.26 0.16 -0.55 8.47 8.35 1ghkA3 MET 45 HA -0.01 0.18 0.76 -0.75 4.52 4.70 1ghkA3 MET 45 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 1ghkA3 MET 45 HB3 -0.03 0.06 0.13 -0.04 2.03 2.15 1ghkA3 MET 45 HG2 -0.02 0.02 0.02 -0.04 2.63 2.61 1ghkA3 MET 45 HG3 -0.00 -0.01 -0.24 -0.04 2.56 2.26 1ghkA3 MET 45 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1ghkA3 GLU 46 H -0.03 0.22 0.23 -0.55 8.60 8.47 1ghkA3 GLU 46 HA -0.04 0.11 0.98 -0.75 4.29 4.59 1ghkA3 GLU 46 HB2 -0.04 -0.00 -0.01 -0.04 2.09 2.01 1ghkA3 GLU 46 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.93 1ghkA3 GLU 46 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 1ghkA3 GLU 46 HG3 -0.02 -0.07 -0.57 -0.04 2.34 1.65 1ghkA3 VAL 47 H -0.06 0.19 0.21 -0.55 8.24 8.03 1ghkA3 VAL 47 HA -0.05 0.16 0.85 -0.75 4.13 4.33 1ghkA3 VAL 47 HB -0.14 -0.07 0.26 -0.04 2.12 2.13 1ghkA3 VAL 47 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.72 1ghkA3 VAL 47 HG23 -0.09 -0.00 -0.34 -0.04 0.95 0.48 1ghkA3 LEU 48 H -0.04 0.20 0.06 -0.55 8.37 8.04 1ghkA3 LEU 48 HA -0.06 0.11 0.76 -0.75 4.35 4.41 1ghkA3 LEU 48 HB2 -0.05 -0.06 -0.05 -0.04 1.64 1.45 1ghkA3 LEU 48 HB3 -0.03 0.13 -0.11 -0.04 1.64 1.58 1ghkA3 LEU 48 HG -0.06 0.06 -0.81 -0.04 1.64 0.80 1ghkA3 LEU 48 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.68 1ghkA3 LEU 48 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 1ghkA3 ALA 49 H -0.02 0.31 0.06 -0.55 8.40 8.21 1ghkA3 ALA 49 HA -0.00 0.16 0.53 -0.75 4.34 4.27 1ghkA3 ALA 49 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1ghkA3 GLU 50 H 0.00 0.24 0.10 -0.55 8.60 8.39 1ghkA3 GLU 50 HA -0.01 0.16 0.77 -0.75 4.29 4.46 1ghkA3 GLU 50 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1ghkA3 GLU 50 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 1ghkA3 GLU 50 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1ghkA3 GLU 50 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 1ghkA3 ALA 51 H 0.00 0.09 -0.24 -0.55 8.40 7.70 1ghkA3 ALA 51 HA -0.00 -0.10 0.33 -0.75 4.34 3.81 1ghkA3 ALA 51 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 1ghkA3 ASP 52 H 0.00 0.05 0.09 -0.55 8.40 8.00 1ghkA3 ASP 52 HA 0.01 0.00 0.07 -0.75 4.63 3.96 1ghkA3 ASP 52 HB2 0.01 -0.03 0.08 -0.04 2.71 2.72 1ghkA3 ASP 52 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1ghkA3 GLY 53 H 0.01 0.09 0.16 -0.55 8.43 8.15 1ghkA3 GLY 53 HA2 0.01 0.19 0.34 -0.51 4.01 4.05 1ghkA3 GLY 53 HA3 0.02 0.21 0.62 -0.51 4.01 4.34 1ghkA3 VAL 54 H 0.02 0.25 0.17 -0.55 8.24 8.13 1ghkA3 VAL 54 HA 0.03 0.29 1.02 -0.75 4.13 4.71 1ghkA3 VAL 54 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 1ghkA3 VAL 54 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 1ghkA3 VAL 54 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 1ghkA3 ILE 55 H 0.04 0.15 0.16 -0.55 8.25 8.05 1ghkA3 ILE 55 HA 0.05 0.07 0.51 -0.75 4.18 4.06 1ghkA3 ILE 55 HB 0.05 -0.16 0.05 -0.04 1.89 1.78 1ghkA3 ILE 55 HG12 0.07 0.02 0.11 -0.04 1.49 1.65 1ghkA3 ILE 55 HG13 0.15 0.08 -0.09 -0.04 1.21 1.31 1ghkA3 ILE 55 HG23 0.13 0.00 -0.07 -0.04 0.93 0.95 1ghkA3 ILE 55 HD13 0.07 0.02 -0.18 -0.04 0.88 0.75 1ghkA3 ALA 56 H 0.03 0.12 0.27 -0.55 8.40 8.28 1ghkA3 ALA 56 HA -0.00 0.20 0.92 -0.75 4.34 4.71 1ghkA3 ALA 56 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1ghkA3 GLU 57 H -0.01 0.06 0.29 -0.55 8.60 8.39 1ghkA3 GLU 57 HA -0.12 0.06 0.43 -0.75 4.29 3.90 1ghkA3 GLU 57 HB2 -0.09 0.07 0.06 -0.04 2.09 2.09 1ghkA3 GLU 57 HB3 -0.06 0.24 0.09 -0.04 1.99 2.23 1ghkA3 GLU 57 HG2 -0.02 -0.19 -0.37 -0.04 2.34 1.72 1ghkA3 GLU 57 HG3 -0.04 0.01 -0.25 -0.04 2.34 2.02 1ghkA3 ILE 58 H -0.28 0.15 0.20 -0.55 8.25 7.78 1ghkA3 ILE 58 HA -0.21 0.34 0.93 -0.75 4.18 4.48 1ghkA3 ILE 58 HB -0.52 0.04 0.17 -0.04 1.89 1.53 1ghkA3 ILE 58 HG12 -3.03 0.02 0.06 -0.04 1.49 -1.49 1ghkA3 ILE 58 HG13 -0.92 -0.15 -0.02 -0.04 1.21 0.08 1ghkA3 ILE 58 HG23 -0.59 0.07 0.12 -0.04 0.93 0.49 1ghkA3 ILE 58 HD13 -0.60 0.02 0.13 -0.04 0.88 0.39 1ghkA3 VAL 59 H 0.04 0.41 0.19 -0.55 8.24 8.32 1ghkA3 VAL 59 HA -0.02 0.15 0.77 -0.75 4.13 4.27 1ghkA3 VAL 59 HB 0.06 0.18 0.17 -0.04 2.12 2.49 1ghkA3 VAL 59 HG13 0.02 -0.04 0.08 -0.04 0.97 0.99 1ghkA3 VAL 59 HG23 0.02 -0.05 -0.30 -0.04 0.95 0.58 1ghkA3 LYS 60 H 0.07 0.02 0.09 -0.55 8.42 8.05 1ghkA3 LYS 60 HA 0.04 0.24 0.86 -0.75 4.32 4.71 1ghkA3 LYS 60 HB2 0.15 -0.04 -0.04 -0.04 1.87 1.89 1ghkA3 LYS 60 HB3 0.18 0.01 0.00 -0.04 1.79 1.94 1ghkA3 LYS 60 HG2 0.09 0.00 -0.11 -0.04 1.46 1.40 1ghkA3 LYS 60 HG3 0.06 -0.01 0.12 -0.04 1.46 1.59 1ghkA3 LYS 60 HD2 0.07 -0.00 -0.33 -0.04 1.69 1.38 1ghkA3 LYS 60 HD3 0.07 -0.08 -0.06 -0.04 1.68 1.57 1ghkA3 LYS 60 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 1ghkA3 LYS 60 HE3 0.04 -0.02 0.07 -0.04 2.99 3.04 1ghkA3 ASN 61 H 0.09 0.16 0.14 -0.55 8.53 8.37 1ghkA3 ASN 61 HA 0.06 0.20 0.85 -0.75 4.76 5.12 1ghkA3 ASN 61 HB2 0.03 -0.03 -0.01 -0.04 2.88 2.83 1ghkA3 ASN 61 HB3 0.04 0.07 0.04 -0.04 2.79 2.89 1ghkA3 ASN 61 HD21 -0.00 -0.10 -0.35 -0.04 7.03 6.54 1ghkA3 ASN 61 HD22 -0.04 0.05 -0.20 -0.04 7.74 7.52 1ghkA3 GLU 62 H 0.15 0.16 0.11 -0.55 8.60 8.48 1ghkA3 GLU 62 HA 0.14 -0.04 0.30 -0.75 4.29 3.93 1ghkA3 GLU 62 HB2 0.07 0.06 0.04 -0.04 2.09 2.22 1ghkA3 GLU 62 HB3 0.07 0.20 -0.07 -0.04 1.99 2.14 1ghkA3 GLU 62 HG2 0.21 -0.27 0.09 -0.04 2.34 2.33 1ghkA3 GLU 62 HG3 0.42 -0.06 0.06 -0.04 2.34 2.72 1ghkA3 GLY 63 H 0.05 0.22 0.00 -0.55 8.43 8.15 1ghkA3 GLY 63 HA2 0.02 0.09 0.33 -0.51 4.01 3.93 1ghkA3 GLY 63 HA3 0.02 0.10 0.58 -0.51 4.01 4.20 1ghkA3 ASP 64 H 0.06 0.21 -0.50 -0.55 8.40 7.63 1ghkA3 ASP 64 HA 0.02 0.12 0.54 -0.75 4.63 4.56 1ghkA3 ASP 64 HB2 0.04 0.02 0.05 -0.04 2.71 2.77 1ghkA3 ASP 64 HB3 0.07 0.19 0.15 -0.04 2.70 3.07 1ghkA3 THR 65 H 0.02 0.11 0.21 -0.55 8.28 8.07 1ghkA3 THR 65 HA -0.00 0.39 1.03 -0.75 4.39 5.05 1ghkA3 THR 65 HB -0.00 -0.05 0.16 -0.04 4.32 4.38 1ghkA3 THR 65 HG23 -0.05 -0.01 0.12 -0.04 1.22 1.24 1ghkA3 VAL 66 H 0.02 0.32 0.11 -0.55 8.24 8.14 1ghkA3 VAL 66 HA 0.08 0.23 0.88 -0.75 4.13 4.57 1ghkA3 VAL 66 HB 0.14 0.01 0.06 -0.04 2.12 2.29 1ghkA3 VAL 66 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.70 1ghkA3 VAL 66 HG23 0.27 -0.02 -0.23 -0.04 0.95 0.93 1ghkA3 LEU 67 H 0.13 0.15 0.13 -0.55 8.37 8.24 1ghkA3 LEU 67 HA 0.24 0.17 0.84 -0.75 4.35 4.84 1ghkA3 LEU 67 HB2 0.10 0.02 0.10 -0.04 1.64 1.82 1ghkA3 LEU 67 HB3 0.07 0.08 -0.02 -0.04 1.64 1.73 1ghkA3 LEU 67 HG 0.08 -0.11 -0.01 -0.04 1.64 1.57 1ghkA3 LEU 67 HD13 0.05 0.02 -0.07 -0.04 0.93 0.88 1ghkA3 LEU 67 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1ghkA3 SER 68 H 0.20 0.15 0.09 -0.55 8.46 8.36 1ghkA3 SER 68 HA -0.04 0.25 0.40 -0.75 4.49 4.36 1ghkA3 SER 68 HB2 0.11 -0.00 0.16 -0.04 3.95 4.17 1ghkA3 SER 68 HB3 0.06 0.02 0.04 -0.04 3.93 4.00 1ghkA3 GLY 69 H -0.04 0.28 0.04 -0.55 8.43 8.17 1ghkA3 GLY 69 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 1ghkA3 GLY 69 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 1ghkA3 GLU 70 H 0.03 0.19 -0.32 -0.55 8.60 7.95 1ghkA3 GLU 70 HA 0.05 0.12 0.56 -0.75 4.29 4.27 1ghkA3 GLU 70 HB2 0.09 0.06 0.08 -0.04 2.09 2.27 1ghkA3 GLU 70 HB3 0.08 -0.10 0.18 -0.04 1.99 2.10 1ghkA3 GLU 70 HG2 0.08 -0.10 0.03 -0.04 2.34 2.31 1ghkA3 GLU 70 HG3 0.08 0.03 -0.36 -0.04 2.34 2.05 1ghkA3 LEU 71 H 0.04 0.23 0.14 -0.55 8.37 8.24 1ghkA3 LEU 71 HA 0.05 0.02 0.43 -0.75 4.35 4.10 1ghkA3 LEU 71 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1ghkA3 LEU 71 HB3 0.04 0.02 0.17 -0.04 1.64 1.83 1ghkA3 LEU 71 HG 0.06 -0.09 -0.36 -0.04 1.64 1.21 1ghkA3 LEU 71 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 1ghkA3 LEU 71 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 1ghkA3 LEU 72 H 0.09 0.50 0.40 -0.55 8.37 8.82 1ghkA3 LEU 72 HA 0.17 0.01 0.66 -0.75 4.35 4.43 1ghkA3 LEU 72 HB2 0.21 0.17 0.06 -0.04 1.64 2.03 1ghkA3 LEU 72 HB3 0.35 -0.12 0.09 -0.04 1.64 1.92 1ghkA3 LEU 72 HG 0.09 0.18 0.17 -0.04 1.64 2.03 1ghkA3 LEU 72 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 1ghkA3 LEU 72 HD23 0.12 -0.03 -0.17 -0.04 0.89 0.78 1ghkA3 GLY 73 H 0.12 0.14 -0.05 -0.55 8.43 8.09 1ghkA3 GLY 73 HA2 0.07 0.27 0.45 -0.51 4.01 4.29 1ghkA3 GLY 73 HA3 0.22 0.05 0.49 -0.51 4.01 4.26 1ghkA3 LYS 74 H 0.06 0.14 0.28 -0.55 8.42 8.34 1ghkA3 LYS 74 HA 0.05 0.10 1.00 -0.75 4.32 4.72 1ghkA3 LYS 74 HB2 0.03 0.15 -0.01 -0.04 1.87 2.00 1ghkA3 LYS 74 HB3 0.03 0.01 -0.06 -0.04 1.79 1.73 1ghkA3 LYS 74 HG2 0.02 -0.18 0.23 -0.04 1.46 1.49 1ghkA3 LYS 74 HG3 0.02 0.07 -0.04 -0.04 1.46 1.46 1ghkA3 LYS 74 HD2 0.03 -0.04 -0.24 -0.04 1.69 1.40 1ghkA3 LYS 74 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 1ghkA3 LYS 74 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1ghkA3 LYS 74 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 1ghkA3 LEU 75 H 0.04 0.38 0.22 -0.55 8.37 8.46 1ghkA3 LEU 75 HA 0.04 0.03 0.80 -0.75 4.35 4.47 1ghkA3 LEU 75 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 1ghkA3 LEU 75 HB3 0.03 -0.07 0.06 -0.04 1.64 1.62 1ghkA3 LEU 75 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 1ghkA3 LEU 75 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 1ghkA3 LEU 75 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1ghkA3 THR 76 H 0.02 0.36 0.18 -0.55 8.28 8.29 1ghkA3 THR 76 HA 0.01 0.09 0.59 -0.75 4.39 4.34 1ghkA3 THR 76 HB 0.01 -0.05 -0.03 -0.04 4.32 4.22 1ghkA3 THR 76 HG23 0.01 -0.03 0.05 -0.04 1.22 1.20 1ghkA3 GLU 77 H 0.01 0.08 0.10 -0.55 8.60 8.24 1ghkA3 GLU 77 HA 0.01 0.16 0.39 -0.75 4.29 4.09 1ghkA3 GLU 77 HB2 0.01 -0.11 0.15 -0.04 2.09 2.10 1ghkA3 GLU 77 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1ghkA3 GLU 77 HG2 0.01 0.06 0.05 -0.04 2.34 2.41 1ghkA3 GLU 77 HG3 0.01 -0.03 0.09 -0.04 2.34 2.36 1ghkA3 GLY 78 H 0.01 -0.03 -0.21 -0.55 8.43 7.66 1ghkA3 GLY 78 HA2 0.01 0.29 0.65 -0.51 4.01 4.45 1ghkA3 GLY 78 HA3 0.01 -0.06 0.27 -0.51 4.01 3.72 1ghkA3 GLY 79 H 0.01 0.17 0.02 -0.55 8.43 8.08 1ghkA3 GLY 79 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 1ghkA3 GLY 79 HA3 0.01 0.10 0.17 -0.51 4.01 3.78