============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 6 0.900 355.224 44.344 50.278 -99.200 -91.000 TYR 20 0.840 347.931 28.101 47.561 -99.200 -91.000 TYR 35 0.840 348.321 44.319 45.750 -99.200 -91.000 TYR 55 0.840 323.429 38.971 21.849 -99.200 -91.000 PHE 60 1.000 342.582 39.184 33.366 -99.200 -91.000 HIS 68 0.900 348.678 35.623 53.716 -99.200 -91.000 PHE 89 1.000 380.737 59.255 41.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgjX1 MET 1 HA -0.02 0.02 0.17 -0.75 4.52 3.93 2hgjX1 MET 1 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.16 2hgjX1 MET 1 HB3 -0.00 -0.09 0.16 -0.04 2.03 2.06 2hgjX1 MET 1 HG2 0.08 0.03 0.07 -0.04 2.63 2.77 2hgjX1 MET 1 HG3 0.03 0.03 0.06 -0.04 2.56 2.63 2hgjX1 MET 1 HE3 0.06 -0.01 0.03 -0.04 2.10 2.13 2hgjX1 ARG 2 H -0.04 0.29 0.05 -0.55 8.46 8.20 2hgjX1 ARG 2 HA -0.02 0.12 0.77 -0.75 4.34 4.45 2hgjX1 ARG 2 HB2 -0.02 0.08 -0.14 -0.04 1.90 1.78 2hgjX1 ARG 2 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.86 2hgjX1 ARG 2 HG2 -0.01 0.06 0.14 -0.04 1.67 1.82 2hgjX1 ARG 2 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 2hgjX1 ARG 2 HD2 -0.01 0.05 0.15 -0.04 3.22 3.36 2hgjX1 ARG 2 HD3 -0.01 0.06 0.05 -0.04 3.22 3.28 2hgjX1 VAL 3 H -0.02 0.11 0.14 -0.55 8.24 7.92 2hgjX1 VAL 3 HA -0.01 0.12 0.44 -0.75 4.13 3.93 2hgjX1 VAL 3 HB -0.01 0.00 0.07 -0.04 2.12 2.14 2hgjX1 VAL 3 HG13 -0.01 -0.01 0.12 -0.04 0.97 1.04 2hgjX1 VAL 3 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 2hgjX1 LYS 4 H -0.03 -0.10 -1.23 -0.55 8.42 6.51 2hgjX1 LYS 4 HA -0.02 0.06 0.72 -0.75 4.32 4.33 2hgjX1 LYS 4 HB2 -0.02 -0.13 -0.18 -0.04 1.87 1.49 2hgjX1 LYS 4 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 2hgjX1 LYS 4 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2hgjX1 LYS 4 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.46 2hgjX1 LYS 4 HD2 -0.01 0.09 0.15 -0.04 1.69 1.89 2hgjX1 LYS 4 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.53 2hgjX1 LYS 4 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 2hgjX1 LYS 4 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2hgjX1 MET 5 H -0.01 0.05 0.03 -0.55 8.47 8.00 2hgjX1 MET 5 HA -0.07 0.15 0.43 -0.75 4.52 4.27 2hgjX1 MET 5 HB2 0.02 -0.07 0.08 -0.04 2.15 2.14 2hgjX1 MET 5 HB3 0.04 -0.03 0.09 -0.04 2.03 2.08 2hgjX1 MET 5 HG2 0.03 0.09 -0.04 -0.04 2.63 2.67 2hgjX1 MET 5 HG3 0.06 -0.02 -0.05 -0.04 2.56 2.51 2hgjX1 MET 5 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.18 2hgjX1 HIS 6 H 0.08 0.19 -0.02 -0.55 8.41 8.10 2hgjX1 HIS 6 HA 0.01 0.16 0.68 -0.75 4.63 4.72 2hgjX1 HIS 6 HB2 -0.01 0.08 0.15 -0.04 3.26 3.44 2hgjX1 HIS 6 HB3 -0.02 -0.35 0.27 -0.04 3.20 3.06 2hgjX1 HIS 6 HD2 0.01 0.00 0.14 -0.04 6.97 7.07 2hgjX1 HIS 6 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 2hgjX1 VAL 7 H 0.10 0.08 0.13 -0.55 8.24 7.99 2hgjX1 VAL 7 HA 0.03 0.04 0.41 -0.75 4.13 3.85 2hgjX1 VAL 7 HB -0.01 0.03 -0.06 -0.04 2.12 2.05 2hgjX1 VAL 7 HG13 -0.02 -0.12 0.05 -0.04 0.97 0.83 2hgjX1 VAL 7 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.84 2hgjX1 LYS 8 H 0.02 -0.00 0.10 -0.55 8.42 7.98 2hgjX1 LYS 8 HA 0.04 0.30 0.83 -0.75 4.32 4.73 2hgjX1 LYS 8 HB2 0.02 -0.05 0.20 -0.04 1.87 2.00 2hgjX1 LYS 8 HB3 0.03 -0.06 0.24 -0.04 1.79 1.96 2hgjX1 LYS 8 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 2hgjX1 LYS 8 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 2hgjX1 LYS 8 HD2 0.04 0.14 -0.31 -0.04 1.69 1.53 2hgjX1 LYS 8 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.60 2hgjX1 LYS 8 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 2hgjX1 LYS 8 HE3 0.04 -0.03 0.06 -0.04 2.99 3.02 2hgjX1 LYS 9 H 0.02 0.10 0.14 -0.55 8.42 8.13 2hgjX1 LYS 9 HA 0.03 0.61 0.47 -0.75 4.32 4.67 2hgjX1 LYS 9 HB2 0.02 -0.12 0.08 -0.04 1.87 1.81 2hgjX1 LYS 9 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 2hgjX1 LYS 9 HG2 0.03 0.19 -0.06 -0.04 1.46 1.58 2hgjX1 LYS 9 HG3 0.02 -0.13 0.11 -0.04 1.46 1.42 2hgjX1 LYS 9 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 2hgjX1 LYS 9 HD3 0.02 -0.02 0.09 -0.04 1.68 1.73 2hgjX1 LYS 9 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 2hgjX1 LYS 9 HE3 0.02 -0.02 0.06 -0.04 2.99 3.00 2hgjX1 GLY 10 H 0.01 -0.39 -1.32 -0.55 8.43 6.18 2hgjX1 GLY 10 HA2 0.01 0.22 0.29 -0.51 4.01 4.01 2hgjX1 GLY 10 HA3 0.01 -0.12 0.23 -0.51 4.01 3.61 2hgjX1 ASP 11 H -0.00 0.13 0.13 -0.55 8.40 8.11 2hgjX1 ASP 11 HA -0.00 0.32 0.97 -0.75 4.63 5.16 2hgjX1 ASP 11 HB2 0.00 -0.03 -0.06 -0.04 2.71 2.58 2hgjX1 ASP 11 HB3 0.00 0.01 -0.15 -0.04 2.70 2.52 2hgjX1 THR 12 H -0.01 0.40 0.17 -0.55 8.28 8.29 2hgjX1 THR 12 HA -0.01 0.08 0.15 -0.75 4.39 3.85 2hgjX1 THR 12 HB -0.05 -0.04 -0.38 -0.04 4.32 3.81 2hgjX1 THR 12 HG23 -0.03 -0.09 -0.24 -0.04 1.22 0.82 2hgjX1 VAL 13 H -0.03 0.43 -0.03 -0.55 8.24 8.07 2hgjX1 VAL 13 HA 0.01 0.21 0.88 -0.75 4.13 4.47 2hgjX1 VAL 13 HB 0.02 -0.09 0.08 -0.04 2.12 2.08 2hgjX1 VAL 13 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 2hgjX1 VAL 13 HG23 0.02 -0.09 -0.06 -0.04 0.95 0.77 2hgjX1 LEU 14 H 0.07 0.60 0.28 -0.55 8.37 8.77 2hgjX1 LEU 14 HA -0.01 0.05 0.89 -0.75 4.35 4.52 2hgjX1 LEU 14 HB2 0.25 -0.13 0.13 -0.04 1.64 1.85 2hgjX1 LEU 14 HB3 0.09 0.11 -0.14 -0.04 1.64 1.66 2hgjX1 LEU 14 HG 0.05 0.13 -0.12 -0.04 1.64 1.66 2hgjX1 LEU 14 HD13 0.05 0.01 -0.33 -0.04 0.93 0.61 2hgjX1 LEU 14 HD23 0.06 -0.10 0.07 -0.04 0.89 0.89 2hgjX1 VAL 15 H -0.16 0.30 -0.14 -0.55 8.24 7.68 2hgjX1 VAL 15 HA -0.28 0.11 0.54 -0.75 4.13 3.76 2hgjX1 VAL 15 HB -0.71 0.06 0.18 -0.04 2.12 1.61 2hgjX1 VAL 15 HG13 -0.26 -0.02 0.09 -0.04 0.97 0.74 2hgjX1 VAL 15 HG23 -0.16 0.03 -0.02 -0.04 0.95 0.76 2hgjX1 ALA 16 H -0.60 0.12 0.08 -0.55 8.40 7.46 2hgjX1 ALA 16 HA -0.09 0.02 0.31 -0.75 4.34 3.83 2hgjX1 ALA 16 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 2hgjX1 SER 17 H 0.23 0.23 0.13 -0.55 8.46 8.51 2hgjX1 SER 17 HA 0.12 0.04 0.30 -0.75 4.49 4.20 2hgjX1 SER 17 HB2 0.10 -0.22 0.21 -0.04 3.95 4.00 2hgjX1 SER 17 HB3 0.11 0.30 0.19 -0.04 3.93 4.49 2hgjX1 GLY 18 H 0.06 0.04 0.14 -0.55 8.43 8.12 2hgjX1 GLY 18 HA2 -0.05 0.25 0.94 -0.51 4.01 4.64 2hgjX1 GLY 18 HA3 -0.03 0.03 0.29 -0.51 4.01 3.80 2hgjX1 LYS 19 H -0.07 -0.11 0.07 -0.55 8.42 7.76 2hgjX1 LYS 19 HA -0.34 0.30 1.06 -0.75 4.32 4.58 2hgjX1 LYS 19 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 2hgjX1 LYS 19 HB3 -0.07 0.10 -0.06 -0.04 1.79 1.72 2hgjX1 LYS 19 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 2hgjX1 LYS 19 HG3 -0.08 0.10 -0.09 -0.04 1.46 1.35 2hgjX1 LYS 19 HD2 -0.02 -0.00 -0.22 -0.04 1.69 1.41 2hgjX1 LYS 19 HD3 -0.06 -0.22 -0.74 -0.04 1.68 0.62 2hgjX1 LYS 19 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 2hgjX1 LYS 19 HE3 0.01 -0.12 -0.07 -0.04 2.99 2.77 2hgjX1 TYR 20 H 0.15 -0.00 0.03 -0.55 8.29 7.92 2hgjX1 TYR 20 HA -0.04 0.28 0.59 -0.75 4.56 4.64 2hgjX1 TYR 20 HB2 -0.02 0.03 0.28 -0.04 3.06 3.32 2hgjX1 TYR 20 HB3 -0.03 0.05 0.13 -0.04 2.98 3.09 2hgjX1 TYR 20 HD2 -0.03 -0.01 -0.13 -0.04 7.15 6.94 2hgjX1 TYR 20 HE2 -0.01 -0.10 -0.22 -0.04 6.85 6.47 2hgjX1 LYS 21 H 0.01 0.98 -0.09 -0.55 8.42 8.77 2hgjX1 LYS 21 HA 0.03 -0.04 0.38 -0.75 4.32 3.93 2hgjX1 LYS 21 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 2hgjX1 LYS 21 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2hgjX1 LYS 21 HG2 -0.07 0.02 -0.08 -0.04 1.46 1.28 2hgjX1 LYS 21 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2hgjX1 LYS 21 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 2hgjX1 LYS 21 HD3 -0.06 0.03 0.07 -0.04 1.68 1.68 2hgjX1 LYS 21 HE2 -0.10 0.02 0.09 -0.04 2.99 2.96 2hgjX1 LYS 21 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 2hgjX1 GLY 22 H 0.02 -0.00 0.19 -0.55 8.43 8.09 2hgjX1 GLY 22 HA2 0.01 0.08 0.65 -0.51 4.01 4.25 2hgjX1 GLY 22 HA3 0.01 -0.11 -0.10 -0.51 4.01 3.30 2hgjX1 ARG 23 H 0.01 0.38 0.28 -0.55 8.46 8.58 2hgjX1 ARG 23 HA 0.01 0.01 0.43 -0.75 4.34 4.04 2hgjX1 ARG 23 HB2 0.02 -0.30 0.22 -0.04 1.90 1.80 2hgjX1 ARG 23 HB3 0.01 0.18 -0.15 -0.04 1.80 1.81 2hgjX1 ARG 23 HG2 0.02 -0.08 -0.19 -0.04 1.67 1.38 2hgjX1 ARG 23 HG3 0.04 0.30 -0.09 -0.04 1.67 1.88 2hgjX1 ARG 23 HD2 0.03 -0.04 -0.10 -0.04 3.22 3.06 2hgjX1 ARG 23 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 2hgjX1 VAL 24 H 0.03 0.11 0.12 -0.55 8.24 7.94 2hgjX1 VAL 24 HA 0.02 0.02 0.31 -0.75 4.13 3.73 2hgjX1 VAL 24 HB 0.05 -0.03 -0.02 -0.04 2.12 2.09 2hgjX1 VAL 24 HG13 0.03 -0.00 0.05 -0.04 0.97 1.01 2hgjX1 VAL 24 HG23 0.07 0.02 0.07 -0.04 0.95 1.07 2hgjX1 GLY 25 H 0.02 0.36 0.17 -0.55 8.43 8.43 2hgjX1 GLY 25 HA2 0.02 0.09 0.66 -0.51 4.01 4.27 2hgjX1 GLY 25 HA3 0.01 0.19 0.40 -0.51 4.01 4.10 2hgjX1 LYS 26 H 0.04 0.59 -0.16 -0.55 8.42 8.34 2hgjX1 LYS 26 HA 0.04 -0.04 0.28 -0.75 4.32 3.84 2hgjX1 LYS 26 HB2 0.05 0.03 -0.02 -0.04 1.87 1.88 2hgjX1 LYS 26 HB3 0.01 -0.06 0.04 -0.04 1.79 1.75 2hgjX1 LYS 26 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 2hgjX1 LYS 26 HG3 0.04 -0.04 -0.00 -0.04 1.46 1.41 2hgjX1 LYS 26 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 2hgjX1 LYS 26 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.50 2hgjX1 LYS 26 HE2 -0.19 -0.03 -0.03 -0.04 2.99 2.71 2hgjX1 LYS 26 HE3 -0.08 -0.04 -0.09 -0.04 2.99 2.74 2hgjX1 VAL 27 H 0.05 0.19 -0.14 -0.55 8.24 7.79 2hgjX1 VAL 27 HA 0.04 0.05 0.35 -0.75 4.13 3.81 2hgjX1 VAL 27 HB 0.01 -0.03 -0.26 -0.04 2.12 1.80 2hgjX1 VAL 27 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.71 2hgjX1 VAL 27 HG23 0.02 0.02 0.18 -0.04 0.95 1.12 2hgjX1 LYS 28 H 0.05 0.00 0.15 -0.55 8.42 8.06 2hgjX1 LYS 28 HA 0.09 0.32 1.15 -0.75 4.32 5.13 2hgjX1 LYS 28 HB2 0.23 0.31 0.03 -0.04 1.87 2.39 2hgjX1 LYS 28 HB3 0.20 -0.05 -0.19 -0.04 1.79 1.71 2hgjX1 LYS 28 HG2 0.07 0.01 -0.04 -0.04 1.46 1.46 2hgjX1 LYS 28 HG3 0.10 0.11 0.00 -0.04 1.46 1.63 2hgjX1 LYS 28 HD2 0.05 -0.22 0.01 -0.04 1.69 1.49 2hgjX1 LYS 28 HD3 0.06 -0.01 -0.21 -0.04 1.68 1.48 2hgjX1 LYS 28 HE2 0.04 0.00 0.29 -0.04 2.99 3.28 2hgjX1 LYS 28 HE3 0.03 0.02 0.10 -0.04 2.99 3.10 2hgjX1 GLU 29 H -0.02 0.86 0.23 -0.55 8.60 9.12 2hgjX1 GLU 29 HA -0.01 -0.09 0.42 -0.75 4.29 3.86 2hgjX1 GLU 29 HB2 -0.06 0.09 0.07 -0.04 2.09 2.15 2hgjX1 GLU 29 HB3 -0.06 0.39 -0.27 -0.04 1.99 2.00 2hgjX1 GLU 29 HG2 -0.03 -0.22 0.02 -0.04 2.34 2.07 2hgjX1 GLU 29 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2hgjX1 VAL 30 H -0.01 0.00 0.07 -0.55 8.24 7.75 2hgjX1 VAL 30 HA 0.00 0.18 0.35 -0.75 4.13 3.91 2hgjX1 VAL 30 HB -0.01 -0.09 0.02 -0.04 2.12 2.01 2hgjX1 VAL 30 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.87 2hgjX1 VAL 30 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.94 2hgjX1 LEU 31 H -0.02 -0.03 -0.26 -0.55 8.37 7.51 2hgjX1 LEU 31 HA -0.02 0.19 0.58 -0.75 4.35 4.35 2hgjX1 LEU 31 HB2 -0.02 -0.09 -0.01 -0.04 1.64 1.48 2hgjX1 LEU 31 HB3 -0.03 0.03 0.15 -0.04 1.64 1.75 2hgjX1 LEU 31 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 2hgjX1 LEU 31 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 2hgjX1 LEU 31 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.72 2hgjX1 PRO 32 HA -0.06 0.07 0.41 -0.51 4.44 4.35 2hgjX1 PRO 32 HB2 -0.10 -0.03 0.07 -0.04 2.28 2.19 2hgjX1 PRO 32 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 2hgjX1 PRO 32 HG2 -0.07 0.03 0.08 -0.04 2.03 2.03 2hgjX1 PRO 32 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 2hgjX1 PRO 32 HD2 -0.04 -0.04 0.07 -0.04 3.68 3.62 2hgjX1 PRO 32 HD3 -0.03 0.10 0.12 -0.04 3.65 3.80 2hgjX1 LYS 33 H -0.06 0.12 0.21 -0.55 8.42 8.14 2hgjX1 LYS 33 HA -0.00 0.28 0.17 -0.75 4.32 4.02 2hgjX1 LYS 33 HB2 0.04 -0.10 0.06 -0.04 1.87 1.84 2hgjX1 LYS 33 HB3 0.57 -0.02 -0.01 -0.04 1.79 2.30 2hgjX1 LYS 33 HG2 0.06 0.12 0.02 -0.04 1.46 1.62 2hgjX1 LYS 33 HG3 0.04 -0.04 0.10 -0.04 1.46 1.52 2hgjX1 LYS 33 HD2 0.13 -0.03 0.05 -0.04 1.69 1.79 2hgjX1 LYS 33 HD3 0.26 -0.07 0.02 -0.04 1.68 1.85 2hgjX1 LYS 33 HE2 -0.11 -0.28 -0.02 -0.04 2.99 2.54 2hgjX1 LYS 33 HE3 -0.07 0.02 0.05 -0.04 2.99 2.95 2hgjX1 LYS 34 H -0.34 -0.19 -1.01 -0.55 8.42 6.33 2hgjX1 LYS 34 HA -0.52 0.00 0.30 -0.75 4.32 3.35 2hgjX1 LYS 34 HB2 -0.14 0.02 0.03 -0.04 1.87 1.74 2hgjX1 LYS 34 HB3 -0.15 -0.07 -0.04 -0.04 1.79 1.49 2hgjX1 LYS 34 HG2 -0.17 -0.04 -0.03 -0.04 1.46 1.18 2hgjX1 LYS 34 HG3 -0.14 -0.00 -0.06 -0.04 1.46 1.22 2hgjX1 LYS 34 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.56 2hgjX1 LYS 34 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 2hgjX1 LYS 34 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2hgjX1 LYS 34 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.88 2hgjX1 TYR 35 H -0.53 0.67 0.28 -0.55 8.29 8.16 2hgjX1 TYR 35 HA -0.00 0.28 1.18 -0.75 4.56 5.26 2hgjX1 TYR 35 HB2 0.02 -0.06 -0.10 -0.04 3.06 2.88 2hgjX1 TYR 35 HB3 0.01 0.05 0.00 -0.04 2.98 3.00 2hgjX1 TYR 35 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 2hgjX1 TYR 35 HE2 0.04 0.02 -0.11 -0.04 6.85 6.76 2hgjX1 ALA 36 H 0.10 0.54 0.32 -0.55 8.40 8.81 2hgjX1 ALA 36 HA 0.06 -0.12 1.04 -0.75 4.34 4.57 2hgjX1 ALA 36 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 2hgjX1 VAL 37 H 0.06 0.01 0.11 -0.55 8.24 7.87 2hgjX1 VAL 37 HA 0.05 0.42 0.89 -0.75 4.13 4.73 2hgjX1 VAL 37 HB 0.05 0.02 -0.13 -0.04 2.12 2.02 2hgjX1 VAL 37 HG13 0.07 -0.06 -0.14 -0.04 0.97 0.80 2hgjX1 VAL 37 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 2hgjX1 ILE 38 H 0.10 -0.02 -0.03 -0.55 8.25 7.75 2hgjX1 ILE 38 HA 0.84 -0.04 0.24 -0.75 4.18 4.47 2hgjX1 ILE 38 HB 0.16 0.27 0.03 -0.04 1.89 2.31 2hgjX1 ILE 38 HG12 0.50 -0.04 -0.01 -0.04 1.49 1.90 2hgjX1 ILE 38 HG13 0.15 -0.00 -0.22 -0.04 1.21 1.10 2hgjX1 ILE 38 HG23 0.13 -0.02 0.09 -0.04 0.93 1.10 2hgjX1 ILE 38 HD13 0.19 0.00 -0.02 -0.04 0.88 1.01 2hgjX1 VAL 39 H 0.17 0.02 -0.28 -0.55 8.24 7.59 2hgjX1 VAL 39 HA 0.07 0.07 0.41 -0.75 4.13 3.92 2hgjX1 VAL 39 HB 0.05 -0.08 -0.01 -0.04 2.12 2.03 2hgjX1 VAL 39 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 2hgjX1 VAL 39 HG23 0.06 0.06 -0.56 -0.04 0.95 0.46 2hgjX1 GLU 40 H 0.07 0.10 0.04 -0.55 8.60 8.27 2hgjX1 GLU 40 HA 0.04 0.01 0.39 -0.75 4.29 3.98 2hgjX1 GLU 40 HB2 0.02 -0.06 -0.31 -0.04 2.09 1.71 2hgjX1 GLU 40 HB3 0.05 0.26 0.56 -0.04 1.99 2.82 2hgjX1 GLU 40 HG2 0.03 -0.05 0.06 -0.04 2.34 2.34 2hgjX1 GLU 40 HG3 0.03 0.07 -0.15 -0.04 2.34 2.25 2hgjX1 GLY 41 H 0.08 0.04 0.09 -0.55 8.43 8.10 2hgjX1 GLY 41 HA2 0.05 0.14 0.83 -0.51 4.01 4.51 2hgjX1 GLY 41 HA3 0.09 0.56 0.44 -0.51 4.01 4.59 2hgjX1 VAL 42 H 0.07 0.13 0.17 -0.55 8.24 8.06 2hgjX1 VAL 42 HA 0.04 0.18 0.55 -0.75 4.13 4.14 2hgjX1 VAL 42 HB 0.03 -0.32 0.29 -0.04 2.12 2.07 2hgjX1 VAL 42 HG13 0.02 0.05 -0.08 -0.04 0.97 0.93 2hgjX1 VAL 42 HG23 0.03 0.01 -0.08 -0.04 0.95 0.86 2hgjX1 ASN 43 H 0.03 -0.09 0.23 -0.55 8.53 8.15 2hgjX1 ASN 43 HA 0.05 0.47 0.91 -0.75 4.76 5.43 2hgjX1 ASN 43 HB2 0.03 0.06 -0.07 -0.04 2.88 2.86 2hgjX1 ASN 43 HB3 0.02 -0.10 0.09 -0.04 2.79 2.76 2hgjX1 ASN 43 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.97 2hgjX1 ASN 43 HD22 0.04 0.14 0.27 -0.04 7.74 8.14 2hgjX1 ILE 44 H 0.02 -0.06 0.17 -0.55 8.25 7.84 2hgjX1 ILE 44 HA 0.02 0.07 0.32 -0.75 4.18 3.83 2hgjX1 ILE 44 HB 0.02 0.07 0.24 -0.04 1.89 2.18 2hgjX1 ILE 44 HG12 0.01 0.02 -0.03 -0.04 1.49 1.45 2hgjX1 ILE 44 HG13 0.02 -0.01 -0.42 -0.04 1.21 0.76 2hgjX1 ILE 44 HG23 0.01 0.02 0.12 -0.04 0.93 1.03 2hgjX1 ILE 44 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2hgjX1 VAL 45 H 0.02 0.02 -0.51 -0.55 8.24 7.22 2hgjX1 VAL 45 HA 0.02 0.07 0.26 -0.75 4.13 3.73 2hgjX1 VAL 45 HB 0.02 0.11 0.22 -0.04 2.12 2.43 2hgjX1 VAL 45 HG13 0.02 -0.03 0.03 -0.04 0.97 0.95 2hgjX1 VAL 45 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 2hgjX1 LYS 46 H 0.02 -0.27 -0.77 -0.55 8.42 6.84 2hgjX1 LYS 46 HA 0.01 0.12 0.23 -0.75 4.32 3.93 2hgjX1 LYS 46 HB2 0.02 -0.27 0.04 -0.04 1.87 1.61 2hgjX1 LYS 46 HB3 0.01 -0.13 -0.01 -0.04 1.79 1.62 2hgjX1 LYS 46 HG2 0.01 0.06 0.08 -0.04 1.46 1.57 2hgjX1 LYS 46 HG3 0.01 0.04 0.12 -0.04 1.46 1.60 2hgjX1 LYS 46 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 2hgjX1 LYS 46 HD3 0.02 -0.05 0.11 -0.04 1.68 1.72 2hgjX1 LYS 46 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2hgjX1 LYS 46 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2hgjX1 LYS 47 H 0.00 -0.06 0.04 -0.55 8.42 7.85 2hgjX1 LYS 47 HA -0.01 0.02 0.28 -0.75 4.32 3.86 2hgjX1 LYS 47 HB2 -0.01 0.11 -0.01 -0.04 1.87 1.92 2hgjX1 LYS 47 HB3 -0.01 -0.08 0.22 -0.04 1.79 1.87 2hgjX1 LYS 47 HG2 0.00 0.04 0.10 -0.04 1.46 1.56 2hgjX1 LYS 47 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.30 2hgjX1 LYS 47 HD2 0.00 0.07 -0.01 -0.04 1.69 1.71 2hgjX1 LYS 47 HD3 -0.00 -0.25 0.05 -0.04 1.68 1.44 2hgjX1 LYS 47 HE2 -0.01 -0.02 0.09 -0.04 2.99 3.01 2hgjX1 LYS 47 HE3 -0.00 0.06 0.04 -0.04 2.99 3.05 2hgjX1 ALA 48 H -0.03 -0.30 0.30 -0.55 8.40 7.82 2hgjX1 ALA 48 HA -0.06 0.27 0.71 -0.75 4.34 4.51 2hgjX1 ALA 48 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 2hgjX1 VAL 49 H -0.03 -0.39 0.20 -0.55 8.24 7.46 2hgjX1 VAL 49 HA -0.06 0.24 0.65 -0.75 4.13 4.21 2hgjX1 VAL 49 HB -0.02 -0.22 0.29 -0.04 2.12 2.12 2hgjX1 VAL 49 HG13 -0.02 0.00 0.07 -0.04 0.97 0.98 2hgjX1 VAL 49 HG23 -0.01 0.06 0.07 -0.04 0.95 1.03 2hgjX1 ARG 50 H -0.02 -0.15 0.17 -0.55 8.46 7.91 2hgjX1 ARG 50 HA -0.01 0.22 0.23 -0.75 4.34 4.03 2hgjX1 ARG 50 HB2 -0.02 0.02 -0.06 -0.04 1.90 1.80 2hgjX1 ARG 50 HB3 -0.01 -0.04 -0.10 -0.04 1.80 1.61 2hgjX1 ARG 50 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 2hgjX1 ARG 50 HG3 0.01 -0.06 0.08 -0.04 1.67 1.66 2hgjX1 ARG 50 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2hgjX1 ARG 50 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2hgjX1 VAL 51 H -0.01 -0.27 0.09 -0.55 8.24 7.50 2hgjX1 VAL 51 HA 0.00 0.04 0.34 -0.75 4.13 3.76 2hgjX1 VAL 51 HB -0.00 -0.17 0.15 -0.04 2.12 2.06 2hgjX1 VAL 51 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 2hgjX1 VAL 51 HG23 -0.01 -0.01 0.09 -0.04 0.95 0.98 2hgjX1 SER 52 H 0.00 -0.10 -0.15 -0.55 8.46 7.67 2hgjX1 SER 52 HA 0.02 0.08 0.35 -0.75 4.49 4.19 2hgjX1 SER 52 HB2 0.01 -0.11 -0.08 -0.04 3.95 3.73 2hgjX1 SER 52 HB3 0.02 -0.00 -0.20 -0.04 3.93 3.70 2hgjX1 PRO 53 HA 0.04 0.04 0.23 -0.51 4.44 4.23 2hgjX1 PRO 53 HB2 0.09 0.00 -0.14 -0.04 2.28 2.20 2hgjX1 PRO 53 HB3 0.05 -0.01 0.06 -0.04 2.02 2.08 2hgjX1 PRO 53 HG2 0.06 0.18 -0.11 -0.04 2.03 2.12 2hgjX1 PRO 53 HG3 0.04 0.03 0.01 -0.04 2.03 2.08 2hgjX1 PRO 53 HD2 0.03 -0.03 0.09 -0.04 3.68 3.73 2hgjX1 PRO 53 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 2hgjX1 LYS 54 H 0.06 0.07 0.10 -0.55 8.42 8.10 2hgjX1 LYS 54 HA -0.01 -0.04 0.44 -0.75 4.32 3.96 2hgjX1 LYS 54 HB2 0.07 -0.06 0.15 -0.04 1.87 2.00 2hgjX1 LYS 54 HB3 0.22 -0.01 -0.02 -0.04 1.79 1.94 2hgjX1 LYS 54 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 2hgjX1 LYS 54 HG3 -0.04 0.06 0.01 -0.04 1.46 1.45 2hgjX1 LYS 54 HD2 0.01 -0.04 0.05 -0.04 1.69 1.68 2hgjX1 LYS 54 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.61 2hgjX1 LYS 54 HE2 -0.05 0.21 -0.02 -0.04 2.99 3.09 2hgjX1 LYS 54 HE3 -0.03 -0.14 -0.09 -0.04 2.99 2.70 2hgjX1 TYR 55 H 0.21 -0.15 -1.05 -0.55 8.29 6.74 2hgjX1 TYR 55 HA 0.00 0.19 0.69 -0.75 4.56 4.69 2hgjX1 TYR 55 HB2 0.00 -0.12 0.02 -0.04 3.06 2.92 2hgjX1 TYR 55 HB3 0.00 0.01 -0.03 -0.04 2.98 2.92 2hgjX1 TYR 55 HD2 0.00 -0.06 -0.16 -0.04 7.15 6.89 2hgjX1 TYR 55 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.72 2hgjX1 PRO 56 HA 0.04 -0.11 0.18 -0.51 4.44 4.03 2hgjX1 PRO 56 HB2 0.00 -0.21 -0.45 -0.04 2.28 1.59 2hgjX1 PRO 56 HB3 -0.00 0.06 -0.36 -0.04 2.02 1.68 2hgjX1 PRO 56 HG2 -0.02 0.39 -0.84 -0.04 2.03 1.51 2hgjX1 PRO 56 HG3 -0.04 -0.53 -0.26 -0.04 2.03 1.15 2hgjX1 PRO 56 HD2 -0.11 0.03 -0.05 -0.04 3.68 3.51 2hgjX1 PRO 56 HD3 -0.07 0.98 -0.44 -0.04 3.65 4.08 2hgjX1 GLN 57 H 0.03 0.17 -0.12 -0.55 8.47 8.00 2hgjX1 GLN 57 HA 0.03 -0.07 0.28 -0.75 4.36 3.84 2hgjX1 GLN 57 HB2 0.04 -0.00 -0.06 -0.04 2.15 2.08 2hgjX1 GLN 57 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 2hgjX1 GLN 57 HG2 0.04 0.73 -0.22 -0.04 2.40 2.91 2hgjX1 GLN 57 HG3 0.05 -0.03 -0.34 -0.04 2.39 2.04 2hgjX1 GLN 57 HE21 0.03 -0.12 0.08 -0.04 6.97 6.92 2hgjX1 GLN 57 HE22 0.03 0.43 0.02 -0.04 7.69 8.12 2hgjX1 GLY 58 H 0.02 -0.10 0.13 -0.55 8.43 7.93 2hgjX1 GLY 58 HA2 0.03 -0.08 0.37 -0.51 4.01 3.82 2hgjX1 GLY 58 HA3 0.03 -0.01 0.28 -0.51 4.01 3.79 2hgjX1 GLY 59 H 0.05 0.00 0.11 -0.55 8.43 8.05 2hgjX1 GLY 59 HA2 0.05 0.19 0.60 -0.51 4.01 4.35 2hgjX1 GLY 59 HA3 0.07 -0.06 0.43 -0.51 4.01 3.94 2hgjX1 PHE 60 H 0.20 0.09 0.11 -0.55 8.34 8.19 2hgjX1 PHE 60 HA 0.01 0.10 0.51 -0.75 4.62 4.48 2hgjX1 PHE 60 HB2 0.01 0.02 0.11 -0.04 3.15 3.24 2hgjX1 PHE 60 HB3 0.01 -0.01 0.16 -0.04 3.06 3.17 2hgjX1 PHE 60 HD2 0.01 0.03 -0.14 -0.04 7.28 7.13 2hgjX1 PHE 60 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 2hgjX1 PHE 60 HZ 0.01 -0.14 0.03 -0.04 7.32 7.18 2hgjX1 ILE 61 H 0.30 0.33 0.19 -0.55 8.25 8.52 2hgjX1 ILE 61 HA 0.03 0.17 0.80 -0.75 4.18 4.42 2hgjX1 ILE 61 HB 0.10 0.17 0.28 -0.04 1.89 2.40 2hgjX1 ILE 61 HG12 0.04 -0.27 -0.66 -0.04 1.49 0.56 2hgjX1 ILE 61 HG13 0.03 0.02 -0.29 -0.04 1.21 0.93 2hgjX1 ILE 61 HG23 0.04 0.06 -0.11 -0.04 0.93 0.88 2hgjX1 ILE 61 HD13 0.07 0.11 -0.66 -0.04 0.88 0.36 2hgjX1 GLU 62 H -0.17 0.28 -0.10 -0.55 8.60 8.06 2hgjX1 GLU 62 HA -0.01 0.08 0.25 -0.75 4.29 3.86 2hgjX1 GLU 62 HB2 -0.36 -0.01 -0.44 -0.04 2.09 1.24 2hgjX1 GLU 62 HB3 -0.21 -0.12 -0.01 -0.04 1.99 1.61 2hgjX1 GLU 62 HG2 0.25 0.25 -0.14 -0.04 2.34 2.67 2hgjX1 GLU 62 HG3 0.30 -0.32 -0.21 -0.04 2.34 2.07 2hgjX1 LYS 63 H -0.03 0.31 -0.03 -0.55 8.42 8.12 2hgjX1 LYS 63 HA -0.05 0.13 0.60 -0.75 4.32 4.25 2hgjX1 LYS 63 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 2hgjX1 LYS 63 HB3 -0.05 0.07 -0.05 -0.04 1.79 1.73 2hgjX1 LYS 63 HG2 -0.08 0.13 -0.15 -0.04 1.46 1.32 2hgjX1 LYS 63 HG3 -0.07 -0.17 -0.32 -0.04 1.46 0.86 2hgjX1 LYS 63 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 2hgjX1 LYS 63 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.57 2hgjX1 LYS 63 HE2 -0.06 0.05 -0.06 -0.04 2.99 2.87 2hgjX1 LYS 63 HE3 -0.05 -0.04 -0.07 -0.04 2.99 2.80 2hgjX1 GLU 64 H 0.05 0.31 0.13 -0.55 8.60 8.54 2hgjX1 GLU 64 HA 0.07 0.04 0.89 -0.75 4.29 4.54 2hgjX1 GLU 64 HB2 0.11 -0.33 0.21 -0.04 2.09 2.04 2hgjX1 GLU 64 HB3 0.26 0.15 0.01 -0.04 1.99 2.36 2hgjX1 GLU 64 HG2 0.08 0.00 -0.01 -0.04 2.34 2.38 2hgjX1 GLU 64 HG3 0.12 0.02 -0.06 -0.04 2.34 2.38 2hgjX1 ALA 65 H 0.07 0.08 0.21 -0.55 8.40 8.22 2hgjX1 ALA 65 HA -0.12 0.13 0.81 -0.75 4.34 4.40 2hgjX1 ALA 65 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 2hgjX1 PRO 66 HA 0.11 -0.00 0.40 -0.51 4.44 4.44 2hgjX1 PRO 66 HB2 0.14 0.03 0.03 -0.04 2.28 2.43 2hgjX1 PRO 66 HB3 0.12 0.00 0.14 -0.04 2.02 2.24 2hgjX1 PRO 66 HG2 0.08 0.06 0.10 -0.04 2.03 2.23 2hgjX1 PRO 66 HG3 0.07 0.06 0.14 -0.04 2.03 2.25 2hgjX1 PRO 66 HD2 0.10 0.06 0.17 -0.04 3.68 3.97 2hgjX1 PRO 66 HD3 0.06 0.11 0.25 -0.04 3.65 4.03 2hgjX1 LEU 67 H 0.13 0.12 0.18 -0.55 8.37 8.26 2hgjX1 LEU 67 HA 0.21 0.31 1.01 -0.75 4.35 5.13 2hgjX1 LEU 67 HB2 0.23 0.01 0.08 -0.04 1.64 1.92 2hgjX1 LEU 67 HB3 0.14 -0.02 0.09 -0.04 1.64 1.81 2hgjX1 LEU 67 HG 0.20 -0.00 0.28 -0.04 1.64 2.08 2hgjX1 LEU 67 HD13 0.29 0.01 0.07 -0.04 0.93 1.27 2hgjX1 LEU 67 HD23 0.20 0.01 0.06 -0.04 0.89 1.11 2hgjX1 HIS 68 H 0.19 0.01 -0.12 -0.55 8.41 7.94 2hgjX1 HIS 68 HA 0.02 0.12 0.43 -0.75 4.63 4.44 2hgjX1 HIS 68 HB2 0.04 -0.08 0.11 -0.04 3.26 3.29 2hgjX1 HIS 68 HB3 0.03 0.06 -0.08 -0.04 3.20 3.17 2hgjX1 HIS 68 HD2 -0.01 0.13 0.12 -0.04 6.97 7.17 2hgjX1 HIS 68 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.75 2hgjX1 ALA 69 H 0.06 -0.01 -0.81 -0.55 8.40 7.10 2hgjX1 ALA 69 HA -0.02 -0.07 0.31 -0.75 4.34 3.81 2hgjX1 ALA 69 HB3 -0.13 0.04 -0.05 -0.04 1.41 1.23 2hgjX1 SER 70 H -0.05 1.40 0.52 -0.55 8.46 9.78 2hgjX1 SER 70 HA -0.07 0.18 0.73 -0.75 4.49 4.57 2hgjX1 SER 70 HB2 -0.08 -0.08 -0.23 -0.04 3.95 3.51 2hgjX1 SER 70 HB3 -0.04 -0.20 -0.68 -0.04 3.93 2.97 2hgjX1 LYS 71 H -0.12 0.25 -0.57 -0.55 8.42 7.42 2hgjX1 LYS 71 HA -0.09 -0.11 0.19 -0.75 4.32 3.56 2hgjX1 LYS 71 HB2 -0.24 0.12 0.06 -0.04 1.87 1.77 2hgjX1 LYS 71 HB3 -0.14 -0.02 -0.06 -0.04 1.79 1.53 2hgjX1 LYS 71 HG2 -0.26 -0.05 0.10 -0.04 1.46 1.21 2hgjX1 LYS 71 HG3 -0.09 -0.10 0.07 -0.04 1.46 1.31 2hgjX1 LYS 71 HD2 -0.14 -0.10 -0.11 -0.04 1.69 1.30 2hgjX1 LYS 71 HD3 -0.23 0.20 -0.00 -0.04 1.68 1.61 2hgjX1 LYS 71 HE2 0.19 -0.02 0.06 -0.04 2.99 3.18 2hgjX1 LYS 71 HE3 -0.13 0.01 0.00 -0.04 2.99 2.84 2hgjX1 VAL 72 H -0.05 -0.06 0.02 -0.55 8.24 7.61 2hgjX1 VAL 72 HA -0.02 0.21 0.39 -0.75 4.13 3.95 2hgjX1 VAL 72 HB -0.03 -0.09 -0.06 -0.04 2.12 1.90 2hgjX1 VAL 72 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.65 2hgjX1 VAL 72 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.92 2hgjX1 ARG 73 H -0.01 0.03 0.08 -0.55 8.46 8.01 2hgjX1 ARG 73 HA -0.02 0.25 0.49 -0.75 4.34 4.30 2hgjX1 ARG 73 HB2 -0.01 -0.13 -0.16 -0.04 1.90 1.56 2hgjX1 ARG 73 HB3 -0.02 0.22 0.59 -0.04 1.80 2.55 2hgjX1 ARG 73 HG2 -0.02 -0.17 -0.14 -0.04 1.67 1.30 2hgjX1 ARG 73 HG3 -0.02 0.29 -0.90 -0.04 1.67 0.99 2hgjX1 ARG 73 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 2hgjX1 ARG 73 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2hgjX1 PRO 74 HA -0.00 0.12 0.28 -0.51 4.44 4.32 2hgjX1 PRO 74 HB2 -0.00 -0.45 0.10 -0.04 2.28 1.89 2hgjX1 PRO 74 HB3 -0.00 -0.32 -0.84 -0.04 2.02 0.82 2hgjX1 PRO 74 HG2 -0.01 -0.06 -0.26 -0.04 2.03 1.66 2hgjX1 PRO 74 HG3 -0.01 0.35 -0.67 -0.04 2.03 1.66 2hgjX1 PRO 74 HD2 -0.01 0.58 0.12 -0.04 3.68 4.33 2hgjX1 PRO 74 HD3 -0.01 0.02 -0.18 -0.04 3.65 3.44 2hgjX1 ILE 75 H -0.00 0.06 0.06 -0.55 8.25 7.81 2hgjX1 ILE 75 HA -0.00 0.17 0.67 -0.75 4.18 4.25 2hgjX1 ILE 75 HB -0.00 0.02 0.15 -0.04 1.89 2.01 2hgjX1 ILE 75 HG12 -0.00 -0.02 0.08 -0.04 1.49 1.51 2hgjX1 ILE 75 HG13 -0.00 -0.01 0.14 -0.04 1.21 1.30 2hgjX1 ILE 75 HG23 -0.00 -0.02 0.17 -0.04 0.93 1.03 2hgjX1 ILE 75 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 2hgjX1 CYS 76 H -0.01 0.73 -1.41 -0.55 8.50 7.27 2hgjX1 CYS 76 HA -0.01 0.05 0.30 -0.75 4.58 4.17 2hgjX1 CYS 76 HB2 -0.01 0.08 0.14 -0.04 2.97 3.14 2hgjX1 CYS 76 HB3 -0.01 -0.12 -0.26 -0.04 2.97 2.54 2hgjX1 PRO 77 HA -0.02 0.11 0.48 -0.51 4.44 4.50 2hgjX1 PRO 77 HB2 -0.02 -0.04 0.15 -0.04 2.28 2.33 2hgjX1 PRO 77 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2hgjX1 PRO 77 HG2 -0.02 0.01 0.10 -0.04 2.03 2.09 2hgjX1 PRO 77 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 2hgjX1 PRO 77 HD2 -0.01 0.09 0.08 -0.04 3.68 3.80 2hgjX1 PRO 77 HD3 -0.01 0.12 0.00 -0.04 3.65 3.72 2hgjX1 ALA 78 H -0.03 -0.01 0.07 -0.55 8.40 7.89 2hgjX1 ALA 78 HA -0.04 0.16 0.47 -0.75 4.34 4.17 2hgjX1 ALA 78 HB3 -0.04 -0.03 0.11 -0.04 1.41 1.40 2hgjX1 CYS 79 H -0.04 0.45 0.33 -0.55 8.50 8.69 2hgjX1 CYS 79 HA -0.03 0.05 0.72 -0.75 4.58 4.57 2hgjX1 CYS 79 HB2 -0.02 -0.19 -0.05 -0.04 2.97 2.67 2hgjX1 CYS 79 HB3 -0.02 0.04 -0.42 -0.04 2.97 2.53 2hgjX1 GLY 80 H -0.02 0.26 -0.01 -0.55 8.43 8.11 2hgjX1 GLY 80 HA2 -0.05 0.06 0.65 -0.51 4.01 4.16 2hgjX1 GLY 80 HA3 -0.02 0.01 0.28 -0.51 4.01 3.76 2hgjX1 LYS 81 H -0.01 0.06 0.02 -0.55 8.42 7.93 2hgjX1 LYS 81 HA -0.00 0.01 0.30 -0.75 4.32 3.87 2hgjX1 LYS 81 HB2 0.03 0.03 0.00 -0.04 1.87 1.88 2hgjX1 LYS 81 HB3 0.01 0.09 0.11 -0.04 1.79 1.96 2hgjX1 LYS 81 HG2 -0.00 -0.03 -0.05 -0.04 1.46 1.34 2hgjX1 LYS 81 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.35 2hgjX1 LYS 81 HD2 0.03 0.06 -0.10 -0.04 1.69 1.63 2hgjX1 LYS 81 HD3 0.01 0.07 -0.05 -0.04 1.68 1.68 2hgjX1 LYS 81 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 2hgjX1 LYS 81 HE3 0.01 -0.07 -0.11 -0.04 2.99 2.77 2hgjX1 PRO 82 HA 0.01 0.14 0.80 -0.51 4.44 4.88 2hgjX1 PRO 82 HB2 0.00 -0.11 0.14 -0.04 2.28 2.27 2hgjX1 PRO 82 HB3 0.00 0.38 0.21 -0.04 2.02 2.58 2hgjX1 PRO 82 HG2 0.00 0.16 0.14 -0.04 2.03 2.30 2hgjX1 PRO 82 HG3 0.00 -0.01 0.17 -0.04 2.03 2.15 2hgjX1 PRO 82 HD2 0.01 0.32 0.45 -0.04 3.68 4.42 2hgjX1 PRO 82 HD3 0.00 0.30 0.34 -0.04 3.65 4.24 2hgjX1 THR 83 H 0.00 0.11 -0.00 -0.55 8.28 7.85 2hgjX1 THR 83 HA 0.01 0.10 0.43 -0.75 4.39 4.17 2hgjX1 THR 83 HB 0.00 -0.11 0.17 -0.04 4.32 4.34 2hgjX1 THR 83 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 2hgjX1 ARG 84 H 0.00 0.29 0.24 -0.55 8.46 8.43 2hgjX1 ARG 84 HA 0.00 0.10 0.61 -0.75 4.34 4.30 2hgjX1 ARG 84 HB2 -0.00 0.60 0.28 -0.04 1.90 2.75 2hgjX1 ARG 84 HB3 -0.00 -0.13 -0.37 -0.04 1.80 1.26 2hgjX1 ARG 84 HG2 -0.01 -1.51 0.33 -0.04 1.67 0.45 2hgjX1 ARG 84 HG3 -0.01 0.72 0.23 -0.04 1.67 2.57 2hgjX1 ARG 84 HD2 -0.01 -0.09 -0.30 -0.04 3.22 2.77 2hgjX1 ARG 84 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 2hgjX1 VAL 85 H -0.00 -0.11 0.31 -0.55 8.24 7.89 2hgjX1 VAL 85 HA -0.00 0.13 0.55 -0.75 4.13 4.05 2hgjX1 VAL 85 HB 0.00 0.01 -0.08 -0.04 2.12 2.01 2hgjX1 VAL 85 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 2hgjX1 VAL 85 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 2hgjX1 ARG 86 H -0.00 -0.11 0.26 -0.55 8.46 8.05 2hgjX1 ARG 86 HA -0.00 0.17 0.47 -0.75 4.34 4.23 2hgjX1 ARG 86 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.84 2hgjX1 ARG 86 HB3 -0.02 0.00 0.13 -0.04 1.80 1.86 2hgjX1 ARG 86 HG2 -0.02 0.84 0.21 -0.04 1.67 2.67 2hgjX1 ARG 86 HG3 -0.02 -0.10 -0.12 -0.04 1.67 1.39 2hgjX1 ARG 86 HD2 -0.05 -0.28 -0.07 -0.04 3.22 2.78 2hgjX1 ARG 86 HD3 -0.04 -0.03 -0.12 -0.04 3.22 2.98 2hgjX1 LYS 87 H -0.00 0.27 0.36 -0.55 8.42 8.49 2hgjX1 LYS 87 HA 0.01 0.01 0.41 -0.75 4.32 4.00 2hgjX1 LYS 87 HB2 0.01 0.24 -0.29 -0.04 1.87 1.78 2hgjX1 LYS 87 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 2hgjX1 LYS 87 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2hgjX1 LYS 87 HG3 0.01 -0.03 0.06 -0.04 1.46 1.47 2hgjX1 LYS 87 HD2 0.00 0.12 -0.04 -0.04 1.69 1.74 2hgjX1 LYS 87 HD3 0.00 -0.05 -0.30 -0.04 1.68 1.30 2hgjX1 LYS 87 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2hgjX1 LYS 87 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2hgjX1 LYS 88 H 0.01 0.13 -0.89 -0.55 8.42 7.12 2hgjX1 LYS 88 HA 0.07 0.22 0.93 -0.75 4.32 4.79 2hgjX1 LYS 88 HB2 0.04 0.02 -0.04 -0.04 1.87 1.84 2hgjX1 LYS 88 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.69 2hgjX1 LYS 88 HG2 0.11 0.19 -0.10 -0.04 1.46 1.63 2hgjX1 LYS 88 HG3 0.08 -0.06 0.05 -0.04 1.46 1.49 2hgjX1 LYS 88 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.60 2hgjX1 LYS 88 HD3 0.04 -0.04 -0.14 -0.04 1.68 1.50 2hgjX1 LYS 88 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 2hgjX1 LYS 88 HE3 0.09 0.53 0.03 -0.04 2.99 3.60 2hgjX1 PHE 89 H 0.22 0.14 0.07 -0.55 8.34 8.22 2hgjX1 PHE 89 HA 0.00 0.03 0.45 -0.75 4.62 4.35 2hgjX1 PHE 89 HB2 0.00 0.01 0.13 -0.04 3.15 3.24 2hgjX1 PHE 89 HB3 0.00 0.04 -0.00 -0.04 3.06 3.06 2hgjX1 PHE 89 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 2hgjX1 PHE 89 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2hgjX1 PHE 89 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2hgjX1 LEU 90 H -0.37 0.12 0.14 -0.55 8.37 7.72 2hgjX1 LEU 90 HA -0.09 0.00 0.32 -0.75 4.35 3.83 2hgjX1 LEU 90 HB2 0.09 0.09 -0.25 -0.04 1.64 1.53 2hgjX1 LEU 90 HB3 0.02 -0.01 0.21 -0.04 1.64 1.82 2hgjX1 LEU 90 HG -0.03 0.01 0.05 -0.04 1.64 1.64 2hgjX1 LEU 90 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 2hgjX1 LEU 90 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 2hgjX1 GLU 91 H -0.06 0.14 -0.20 -0.55 8.60 7.94 2hgjX1 GLU 91 HA 0.00 0.20 0.73 -0.75 4.29 4.48 2hgjX1 GLU 91 HB2 0.01 0.02 -0.35 -0.04 2.09 1.72 2hgjX1 GLU 91 HB3 -0.02 -0.04 0.10 -0.04 1.99 2.00 2hgjX1 GLU 91 HG2 0.01 0.17 -0.02 -0.04 2.34 2.46 2hgjX1 GLU 91 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 2hgjX1 ASN 92 H -0.01 0.23 -0.21 -0.55 8.53 8.00 2hgjX1 ASN 92 HA -0.01 0.07 0.30 -0.75 4.76 4.36 2hgjX1 ASN 92 HB2 0.00 -0.25 0.19 -0.04 2.88 2.78 2hgjX1 ASN 92 HB3 -0.00 0.06 0.06 -0.04 2.79 2.87 2hgjX1 ASN 92 HD21 0.00 0.06 0.02 -0.04 7.03 7.07 2hgjX1 ASN 92 HD22 0.00 -0.05 0.07 -0.04 7.74 7.73 2hgjX1 GLY 93 H 0.00 0.08 -0.02 -0.55 8.43 7.95 2hgjX1 GLY 93 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 2hgjX1 GLY 93 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 2hgjX1 LYS 94 H 0.00 0.01 -0.21 -0.55 8.42 7.66 2hgjX1 LYS 94 HA 0.00 0.20 0.31 -0.75 4.32 4.08 2hgjX1 LYS 94 HB2 0.01 -0.13 0.09 -0.04 1.87 1.80 2hgjX1 LYS 94 HB3 0.01 0.09 0.20 -0.04 1.79 2.04 2hgjX1 LYS 94 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 2hgjX1 LYS 94 HG3 0.00 -0.08 -0.09 -0.04 1.46 1.25 2hgjX1 LYS 94 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 2hgjX1 LYS 94 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 2hgjX1 LYS 94 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2hgjX1 LYS 94 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2hgjX1 LYS 95 H 0.00 0.54 -0.19 -0.55 8.42 8.22 2hgjX1 LYS 95 HA 0.01 -0.01 0.36 -0.75 4.32 3.92 2hgjX1 LYS 95 HB2 0.00 -0.07 0.10 -0.04 1.87 1.87 2hgjX1 LYS 95 HB3 0.00 0.02 -0.03 -0.04 1.79 1.75 2hgjX1 LYS 95 HG2 0.00 0.26 -0.21 -0.04 1.46 1.48 2hgjX1 LYS 95 HG3 0.00 -0.21 0.19 -0.04 1.46 1.41 2hgjX1 LYS 95 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 2hgjX1 LYS 95 HD3 0.00 0.03 -0.12 -0.04 1.68 1.55 2hgjX1 LYS 95 HE2 0.00 0.07 -0.31 -0.04 2.99 2.71 2hgjX1 LYS 95 HE3 0.00 -0.21 -0.09 -0.04 2.99 2.65 2hgjX1 ILE 96 H 0.00 0.13 0.36 -0.55 8.25 8.20 2hgjX1 ILE 96 HA 0.01 0.07 0.72 -0.75 4.18 4.22 2hgjX1 ILE 96 HB 0.00 1.29 0.52 -0.04 1.89 3.66 2hgjX1 ILE 96 HG12 0.01 0.02 -0.05 -0.04 1.49 1.42 2hgjX1 ILE 96 HG13 0.01 -0.06 0.02 -0.04 1.21 1.14 2hgjX1 ILE 96 HG23 -0.00 -0.05 -0.09 -0.04 0.93 0.74 2hgjX1 ILE 96 HD13 0.01 -0.09 -0.31 -0.04 0.88 0.44 2hgjX1 ARG 97 H 0.00 0.25 0.19 -0.55 8.46 8.35 2hgjX1 ARG 97 HA -0.00 0.10 0.77 -0.75 4.34 4.45 2hgjX1 ARG 97 HB2 0.00 -0.05 -0.16 -0.04 1.90 1.66 2hgjX1 ARG 97 HB3 0.00 0.04 -0.11 -0.04 1.80 1.68 2hgjX1 ARG 97 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 2hgjX1 ARG 97 HG3 0.00 -0.08 -0.72 -0.04 1.67 0.84 2hgjX1 ARG 97 HD2 0.00 -0.05 -0.13 -0.04 3.22 2.99 2hgjX1 ARG 97 HD3 0.00 -0.02 -0.17 -0.04 3.22 2.99 2hgjX1 VAL 98 H -0.00 0.68 0.10 -0.55 8.24 8.47 2hgjX1 VAL 98 HA -0.00 -0.08 0.31 -0.75 4.13 3.60 2hgjX1 VAL 98 HB -0.00 0.08 -0.22 -0.04 2.12 1.94 2hgjX1 VAL 98 HG13 -0.01 -0.05 -0.15 -0.04 0.97 0.73 2hgjX1 VAL 98 HG23 -0.00 0.03 0.16 -0.04 0.95 1.10 2hgjX1 CYS 99 H -0.00 0.03 0.13 -0.55 8.50 8.11 2hgjX1 CYS 99 HA -0.00 -0.03 0.33 -0.75 4.58 4.12 2hgjX1 CYS 99 HB2 -0.01 -0.06 0.18 -0.04 2.97 3.04 2hgjX1 CYS 99 HB3 -0.01 -0.03 -0.04 -0.04 2.97 2.86 2hgjX1 ALA 100 H -0.01 0.07 0.09 -0.55 8.40 8.01 2hgjX1 ALA 100 HA -0.00 0.03 0.31 -0.75 4.34 3.92 2hgjX1 ALA 100 HB3 -0.00 0.01 -0.17 -0.04 1.41 1.21 2hgjX1 LYS 101 H -0.00 0.06 0.21 -0.55 8.42 8.13 2hgjX1 LYS 101 HA -0.00 0.24 0.72 -0.75 4.32 4.52 2hgjX1 LYS 101 HB2 -0.00 -0.07 -0.03 -0.04 1.87 1.72 2hgjX1 LYS 101 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2hgjX1 LYS 101 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2hgjX1 LYS 101 HG3 -0.00 -0.06 0.25 -0.04 1.46 1.60 2hgjX1 LYS 101 HD2 -0.00 0.12 -0.60 -0.04 1.69 1.17 2hgjX1 LYS 101 HD3 -0.00 -0.12 -0.18 -0.04 1.68 1.35 2hgjX1 LYS 101 HE2 -0.00 -0.08 -0.14 -0.04 2.99 2.72 2hgjX1 LYS 101 HE3 -0.00 -0.12 -0.14 -0.04 2.99 2.69 2hgjX1 CYS 102 H -0.00 0.85 0.26 -0.55 8.50 9.06 2hgjX1 CYS 102 HA 0.00 0.03 0.67 -0.75 4.58 4.52 2hgjX1 CYS 102 HB2 -0.00 -0.01 -0.34 -0.04 2.97 2.58 2hgjX1 CYS 102 HB3 -0.00 -0.01 -0.04 -0.04 2.97 2.88 2hgjX1 GLY 103 H 0.00 0.12 0.13 -0.55 8.43 8.14 2hgjX1 GLY 103 HA2 0.00 -0.05 1.16 -0.51 4.01 4.62 2hgjX1 GLY 103 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 2hgjX1 GLY 104 H 0.00 0.08 -0.01 -0.55 8.43 7.96 2hgjX1 GLY 104 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 2hgjX1 GLY 104 HA3 0.01 0.18 0.79 -0.51 4.01 4.47 2hgjX1 ALA 105 H 0.01 0.21 -0.59 -0.55 8.40 7.48 2hgjX1 ALA 105 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 2hgjX1 ALA 105 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2hgjX1 LEU 106 H 0.01 0.08 0.06 -0.55 8.37 7.97 2hgjX1 LEU 106 HA 0.01 0.09 0.20 -0.75 4.35 3.90 2hgjX1 LEU 106 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 2hgjX1 LEU 106 HB3 0.01 0.03 0.16 -0.04 1.64 1.80 2hgjX1 LEU 106 HG 0.01 -0.06 0.08 -0.04 1.64 1.63 2hgjX1 LEU 106 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 2hgjX1 LEU 106 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2hgjX1 ASP 107 H 0.01 0.32 -0.91 -0.55 8.40 7.26 2hgjX1 ASP 107 HA 0.01 0.14 0.89 -0.75 4.63 4.91 2hgjX1 ASP 107 HB2 0.01 -0.08 -0.07 -0.04 2.71 2.52 2hgjX1 ASP 107 HB3 0.01 0.02 -0.07 -0.04 2.70 2.61 2hgjX1 THR 108 H 0.01 0.12 0.10 -0.55 8.28 7.95 2hgjX1 THR 108 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 2hgjX1 THR 108 HB 0.00 0.16 0.03 -0.04 4.32 4.48 2hgjX1 THR 108 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 2hgjX1 GLU 109 H 0.01 0.86 -0.24 -0.55 8.60 8.68 2hgjX1 GLU 109 HA 0.01 0.03 0.49 -0.75 4.29 4.06 2hgjX1 GLU 109 HB2 0.00 -0.01 -0.06 -0.04 2.09 1.99 2hgjX1 GLU 109 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.87 2hgjX1 GLU 109 HG2 0.00 -0.04 0.00 -0.04 2.34 2.27 2hgjX1 GLU 109 HG3 0.01 -0.00 0.17 -0.04 2.34 2.47 2hgjX1 GLU 110 H 0.01 0.16 -0.01 -0.55 8.60 8.21 2hgjX1 GLU 110 HA 0.01 0.16 0.27 -0.75 4.29 3.97 2hgjX1 GLU 110 HB2 0.01 0.02 -0.02 -0.04 2.09 2.05 2hgjX1 GLU 110 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 2hgjX1 GLU 110 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 2hgjX1 GLU 110 HG3 0.01 0.01 -0.06 -0.04 2.34 2.27