============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 12 0.900 52.273 168.975 132.541 -99.200 -91.000 HIS 38 0.900 68.607 186.039 97.197 -99.200 -91.000 PHE 48 1.000 57.207 168.746 109.938 -99.200 -91.000 PHE 50 1.000 57.224 172.441 119.898 -99.200 -91.000 HIS 52 0.900 57.530 162.530 116.565 -99.200 -91.000 HIS 56 0.900 54.403 160.265 122.570 -99.200 -91.000 HIS 60 0.900 51.723 158.500 127.001 -99.200 -91.000 PHE 63 1.000 41.262 161.591 122.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1iU1 GLU 12 HA 0.00 -0.03 0.20 -0.75 4.29 3.70 3h1iU1 GLU 12 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 3h1iU1 GLU 12 HB3 0.00 -0.05 0.05 -0.04 1.99 1.96 3h1iU1 GLU 12 HG2 0.00 0.01 -0.35 -0.04 2.34 1.96 3h1iU1 GLU 12 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.29 3h1iU1 LEU 13 H 0.01 0.00 0.12 -0.55 8.37 7.95 3h1iU1 LEU 13 HA 0.01 0.15 0.88 -0.75 4.35 4.63 3h1iU1 LEU 13 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 3h1iU1 LEU 13 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 3h1iU1 LEU 13 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 3h1iU1 LEU 13 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 3h1iU1 LEU 13 HD23 0.01 0.00 0.09 -0.04 0.89 0.94 3h1iU1 VAL 14 H 0.01 0.18 0.13 -0.55 8.24 8.01 3h1iU1 VAL 14 HA 0.01 0.16 0.83 -0.75 4.13 4.38 3h1iU1 VAL 14 HB 0.01 0.00 0.04 -0.04 2.12 2.14 3h1iU1 VAL 14 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 3h1iU1 VAL 14 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 3h1iU1 ASP 15 H 0.02 0.17 0.14 -0.55 8.40 8.17 3h1iU1 ASP 15 HA 0.02 0.24 0.65 -0.75 4.63 4.78 3h1iU1 ASP 15 HB2 0.02 0.13 0.12 -0.04 2.71 2.94 3h1iU1 ASP 15 HB3 0.02 -0.08 0.26 -0.04 2.70 2.85 3h1iU1 PRO 16 HA 0.03 0.02 0.30 -0.51 4.44 4.28 3h1iU1 PRO 16 HB2 0.05 0.04 0.00 -0.04 2.28 2.33 3h1iU1 PRO 16 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 3h1iU1 PRO 16 HG2 0.04 -0.04 0.01 -0.04 2.03 1.99 3h1iU1 PRO 16 HG3 0.03 0.20 0.02 -0.04 2.03 2.23 3h1iU1 PRO 16 HD2 0.02 0.03 0.30 -0.04 3.68 3.99 3h1iU1 PRO 16 HD3 0.02 0.30 0.29 -0.04 3.65 4.22 3h1iU1 LEU 17 H 0.04 0.00 -0.81 -0.55 8.37 7.06 3h1iU1 LEU 17 HA 0.05 0.09 0.40 -0.75 4.35 4.13 3h1iU1 LEU 17 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 3h1iU1 LEU 17 HB3 0.03 -0.08 0.12 -0.04 1.64 1.67 3h1iU1 LEU 17 HG 0.03 -0.00 -0.28 -0.04 1.64 1.35 3h1iU1 LEU 17 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 3h1iU1 LEU 17 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3h1iU1 THR 18 H 0.03 0.17 0.08 -0.55 8.28 8.01 3h1iU1 THR 18 HA 0.04 0.02 0.33 -0.75 4.39 4.03 3h1iU1 THR 18 HB 0.03 0.03 0.00 -0.04 4.32 4.34 3h1iU1 THR 18 HG23 0.03 0.00 0.08 -0.04 1.22 1.29 3h1iU1 THR 19 H 0.04 0.29 -0.43 -0.55 8.28 7.62 3h1iU1 THR 19 HA 0.04 0.05 0.44 -0.75 4.39 4.17 3h1iU1 THR 19 HB 0.04 0.08 0.04 -0.04 4.32 4.43 3h1iU1 THR 19 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 3h1iU1 ILE 20 H 0.06 0.62 0.03 -0.55 8.25 8.41 3h1iU1 ILE 20 HA 0.15 0.02 0.49 -0.75 4.18 4.08 3h1iU1 ILE 20 HB 0.06 0.08 0.13 -0.04 1.89 2.12 3h1iU1 ILE 20 HG12 0.10 -0.05 -0.00 -0.04 1.49 1.50 3h1iU1 ILE 20 HG13 0.07 0.16 0.15 -0.04 1.21 1.55 3h1iU1 ILE 20 HG23 0.11 -0.02 -0.00 -0.04 0.93 0.97 3h1iU1 ILE 20 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 3h1iU1 ARG 21 H 0.05 0.45 -0.28 -0.55 8.46 8.13 3h1iU1 ARG 21 HA 0.02 0.06 0.51 -0.75 4.34 4.17 3h1iU1 ARG 21 HB2 0.05 0.10 0.04 -0.04 1.90 2.05 3h1iU1 ARG 21 HB3 0.06 -0.04 0.00 -0.04 1.80 1.78 3h1iU1 ARG 21 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.55 3h1iU1 ARG 21 HG3 0.03 0.13 -0.09 -0.04 1.67 1.70 3h1iU1 ARG 21 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.12 3h1iU1 ARG 21 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.16 3h1iU1 GLU 22 H 0.07 0.34 -0.34 -0.55 8.60 8.12 3h1iU1 GLU 22 HA 0.07 0.04 0.47 -0.75 4.29 4.11 3h1iU1 GLU 22 HB2 0.07 0.32 0.34 -0.04 2.09 2.78 3h1iU1 GLU 22 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 3h1iU1 GLU 22 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 3h1iU1 GLU 22 HG3 0.05 0.27 0.14 -0.04 2.34 2.76 3h1iU1 HIS 23 H 0.16 0.52 0.11 -0.55 8.41 8.66 3h1iU1 HIS 23 HA 0.02 0.01 0.33 -0.75 4.63 4.24 3h1iU1 HIS 23 HB2 0.02 0.00 0.11 -0.04 3.26 3.35 3h1iU1 HIS 23 HB3 0.02 0.03 0.13 -0.04 3.20 3.34 3h1iU1 HIS 23 HD2 0.02 0.01 -0.05 -0.04 6.97 6.90 3h1iU1 HIS 23 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 3h1iU1 CYS 24 H -0.00 0.31 -0.70 -0.55 8.50 7.56 3h1iU1 CYS 24 HA -0.25 0.04 0.61 -0.75 4.58 4.22 3h1iU1 CYS 24 HB2 -0.03 0.08 0.17 -0.04 2.97 3.14 3h1iU1 CYS 24 HB3 -0.06 -0.04 0.04 -0.04 2.97 2.87 3h1iU1 GLU 25 H 0.04 0.55 -0.12 -0.55 8.60 8.52 3h1iU1 GLU 25 HA 0.14 -0.06 0.42 -0.75 4.29 4.03 3h1iU1 GLU 25 HB2 0.08 0.18 0.27 -0.04 2.09 2.59 3h1iU1 GLU 25 HB3 0.10 -0.09 0.04 -0.04 1.99 1.99 3h1iU1 GLU 25 HG2 0.39 -0.12 0.07 -0.04 2.34 2.64 3h1iU1 GLU 25 HG3 0.16 0.16 0.15 -0.04 2.34 2.78 3h1iU1 GLN 26 H 0.02 0.29 -0.53 -0.55 8.47 7.70 3h1iU1 GLN 26 HA 0.03 0.02 0.40 -0.75 4.36 4.06 3h1iU1 GLN 26 HB2 0.05 0.19 0.04 -0.04 2.15 2.39 3h1iU1 GLN 26 HB3 0.04 -0.05 -0.07 -0.04 2.02 1.89 3h1iU1 GLN 26 HG2 0.06 -0.03 -0.02 -0.04 2.40 2.36 3h1iU1 GLN 26 HG3 0.04 -0.02 0.00 -0.04 2.39 2.36 3h1iU1 GLN 26 HE21 0.07 -0.06 -0.18 -0.04 6.97 6.75 3h1iU1 GLN 26 HE22 0.09 -0.01 -0.06 -0.04 7.69 7.67 3h1iU1 THR 27 H -0.04 0.32 -0.32 -0.55 8.28 7.70 3h1iU1 THR 27 HA -0.03 -0.03 0.35 -0.75 4.39 3.93 3h1iU1 THR 27 HB -0.05 0.24 0.17 -0.04 4.32 4.64 3h1iU1 THR 27 HG23 -0.06 -0.08 -0.06 -0.04 1.22 0.98 3h1iU1 GLU 28 H -0.02 0.13 0.18 -0.55 8.60 8.34 3h1iU1 GLU 28 HA -0.00 0.10 0.40 -0.75 4.29 4.03 3h1iU1 GLU 28 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 3h1iU1 GLU 28 HB3 -0.02 -0.12 0.21 -0.04 1.99 2.01 3h1iU1 GLU 28 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 3h1iU1 GLU 28 HG3 -0.01 0.00 -0.15 -0.04 2.34 2.14 3h1iU1 LYS 29 H -0.02 0.11 -0.02 -0.55 8.42 7.94 3h1iU1 LYS 29 HA -0.00 0.02 0.32 -0.75 4.32 3.90 3h1iU1 LYS 29 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 3h1iU1 LYS 29 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.77 3h1iU1 LYS 29 HG2 -0.04 0.01 0.05 -0.04 1.46 1.45 3h1iU1 LYS 29 HG3 -0.05 -0.06 0.09 -0.04 1.46 1.40 3h1iU1 LYS 29 HD2 -0.10 0.03 0.03 -0.04 1.69 1.61 3h1iU1 LYS 29 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 3h1iU1 LYS 29 HE2 -0.11 0.03 0.02 -0.04 2.99 2.88 3h1iU1 LYS 29 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.90 3h1iU1 CYS 30 H 0.02 0.14 -0.40 -0.55 8.50 7.71 3h1iU1 CYS 30 HA 0.19 -0.06 0.36 -0.75 4.58 4.31 3h1iU1 CYS 30 HB2 0.07 0.34 0.02 -0.04 2.97 3.36 3h1iU1 CYS 30 HB3 0.22 -0.07 0.07 -0.04 2.97 3.15 3h1iU1 VAL 31 H 0.04 0.68 -0.05 -0.55 8.24 8.36 3h1iU1 VAL 31 HA 0.02 -0.01 0.44 -0.75 4.13 3.83 3h1iU1 VAL 31 HB 0.01 0.03 0.16 -0.04 2.12 2.28 3h1iU1 VAL 31 HG13 0.00 -0.04 -0.06 -0.04 0.97 0.83 3h1iU1 VAL 31 HG23 0.02 0.08 -0.04 -0.04 0.95 0.97 3h1iU1 LYS 32 H 0.02 0.53 -0.04 -0.55 8.42 8.37 3h1iU1 LYS 32 HA 0.00 0.00 0.39 -0.75 4.32 3.96 3h1iU1 LYS 32 HB2 0.01 0.08 0.03 -0.04 1.87 1.95 3h1iU1 LYS 32 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 3h1iU1 LYS 32 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 3h1iU1 LYS 32 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.39 3h1iU1 LYS 32 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 3h1iU1 LYS 32 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3h1iU1 LYS 32 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3h1iU1 LYS 32 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3h1iU1 ALA 33 H 0.05 0.38 -0.75 -0.55 8.40 7.54 3h1iU1 ALA 33 HA 0.04 0.06 0.81 -0.75 4.34 4.50 3h1iU1 ALA 33 HB3 0.16 0.02 0.04 -0.04 1.41 1.58 3h1iU1 ARG 34 H 0.06 1.28 0.38 -0.55 8.46 9.62 3h1iU1 ARG 34 HA -0.37 -0.07 0.40 -0.75 4.34 3.55 3h1iU1 ARG 34 HB2 -0.20 -0.01 0.11 -0.04 1.90 1.76 3h1iU1 ARG 34 HB3 -0.04 0.10 0.19 -0.04 1.80 2.01 3h1iU1 ARG 34 HG2 -0.10 0.04 -0.01 -0.04 1.67 1.55 3h1iU1 ARG 34 HG3 -0.11 -0.01 -0.21 -0.04 1.67 1.30 3h1iU1 ARG 34 HD2 -0.18 -0.02 0.03 -0.04 3.22 3.01 3h1iU1 ARG 34 HD3 -0.36 -0.09 0.17 -0.04 3.22 2.90 3h1iU1 GLU 35 H -0.03 0.68 -0.29 -0.55 8.60 8.42 3h1iU1 GLU 35 HA -0.04 0.01 0.46 -0.75 4.29 3.96 3h1iU1 GLU 35 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 3h1iU1 GLU 35 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 3h1iU1 GLU 35 HG2 -0.02 -0.03 -0.24 -0.04 2.34 2.02 3h1iU1 GLU 35 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 3h1iU1 ARG 36 H -0.01 0.24 -0.27 -0.55 8.46 7.87 3h1iU1 ARG 36 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 3h1iU1 ARG 36 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 3h1iU1 ARG 36 HB3 -0.00 -0.11 0.08 -0.04 1.80 1.72 3h1iU1 ARG 36 HG2 -0.00 -0.10 0.12 -0.04 1.67 1.64 3h1iU1 ARG 36 HG3 0.00 0.55 0.31 -0.04 1.67 2.50 3h1iU1 ARG 36 HD2 0.01 0.02 0.09 -0.04 3.22 3.29 3h1iU1 ARG 36 HD3 0.02 -0.05 0.10 -0.04 3.22 3.24 3h1iU1 LEU 37 H -0.05 0.47 -0.60 -0.55 8.37 7.64 3h1iU1 LEU 37 HA -0.04 -0.05 0.55 -0.75 4.35 4.07 3h1iU1 LEU 37 HB2 -0.06 -0.01 -0.06 -0.04 1.64 1.46 3h1iU1 LEU 37 HB3 -0.14 0.18 0.15 -0.04 1.64 1.78 3h1iU1 LEU 37 HG -0.08 -0.00 -0.24 -0.04 1.64 1.28 3h1iU1 LEU 37 HD13 -0.04 -0.05 0.03 -0.04 0.93 0.83 3h1iU1 LEU 37 HD23 -0.14 0.01 -0.00 -0.04 0.89 0.72 3h1iU1 GLU 38 H -0.08 0.54 0.14 -0.55 8.60 8.65 3h1iU1 GLU 38 HA -0.05 -0.04 0.37 -0.75 4.29 3.81 3h1iU1 GLU 38 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 3h1iU1 GLU 38 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.93 3h1iU1 GLU 38 HG2 -0.09 0.63 0.38 -0.04 2.34 3.22 3h1iU1 GLU 38 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.25 3h1iU1 LEU 39 H -0.03 0.48 -0.42 -0.55 8.37 7.85 3h1iU1 LEU 39 HA -0.02 -0.02 0.35 -0.75 4.35 3.91 3h1iU1 LEU 39 HB2 -0.02 0.15 0.04 -0.04 1.64 1.77 3h1iU1 LEU 39 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 3h1iU1 LEU 39 HG -0.02 0.23 -0.10 -0.04 1.64 1.71 3h1iU1 LEU 39 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3h1iU1 LEU 39 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.78 3h1iU1 CYS 40 H -0.03 0.39 -0.01 -0.55 8.50 8.31 3h1iU1 CYS 40 HA -0.02 -0.01 0.41 -0.75 4.58 4.20 3h1iU1 CYS 40 HB2 -0.02 0.07 0.20 -0.04 2.97 3.17 3h1iU1 CYS 40 HB3 -0.03 -0.01 0.27 -0.04 2.97 3.15 3h1iU1 ASP 41 H -0.03 0.51 -0.01 -0.55 8.40 8.32 3h1iU1 ASP 41 HA -0.03 -0.06 0.31 -0.75 4.63 4.09 3h1iU1 ASP 41 HB2 -0.04 -0.03 -0.03 -0.04 2.71 2.57 3h1iU1 ASP 41 HB3 -0.03 0.10 0.07 -0.04 2.70 2.79 3h1iU1 ALA 42 H -0.02 0.69 -0.23 -0.55 8.40 8.29 3h1iU1 ALA 42 HA -0.02 -0.04 0.40 -0.75 4.34 3.93 3h1iU1 ALA 42 HB3 -0.02 0.02 0.15 -0.04 1.41 1.53 3h1iU1 ARG 43 H -0.02 0.68 0.16 -0.55 8.46 8.73 3h1iU1 ARG 43 HA -0.01 -0.07 0.34 -0.75 4.34 3.86 3h1iU1 ARG 43 HB2 -0.01 -0.08 0.12 -0.04 1.90 1.89 3h1iU1 ARG 43 HB3 -0.01 0.02 0.16 -0.04 1.80 1.93 3h1iU1 ARG 43 HG2 -0.02 0.05 0.12 -0.04 1.67 1.78 3h1iU1 ARG 43 HG3 -0.02 0.05 -0.22 -0.04 1.67 1.45 3h1iU1 ARG 43 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.07 3h1iU1 ARG 43 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3h1iU1 VAL 44 H -0.02 0.60 -0.47 -0.55 8.24 7.81 3h1iU1 VAL 44 HA -0.01 0.03 0.58 -0.75 4.13 3.98 3h1iU1 VAL 44 HB -0.02 0.06 -0.07 -0.04 2.12 2.05 3h1iU1 VAL 44 HG13 -0.02 -0.04 -0.18 -0.04 0.97 0.69 3h1iU1 VAL 44 HG23 -0.02 0.05 -0.19 -0.04 0.95 0.74 3h1iU1 SER 45 H -0.01 0.60 0.12 -0.55 8.46 8.63 3h1iU1 SER 45 HA -0.01 -0.05 0.42 -0.75 4.49 4.10 3h1iU1 SER 45 HB2 -0.01 0.01 0.25 -0.04 3.95 4.16 3h1iU1 SER 45 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 3h1iU1 SER 46 H -0.01 0.46 -0.01 -0.55 8.46 8.36 3h1iU1 SER 46 HA -0.00 -0.04 0.29 -0.75 4.49 3.99 3h1iU1 SER 46 HB2 -0.00 -0.06 0.01 -0.04 3.95 3.86 3h1iU1 SER 46 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 3h1iU1 ARG 47 H -0.00 0.14 -0.05 -0.55 8.46 8.00 3h1iU1 ARG 47 HA 0.01 -0.12 0.34 -0.75 4.34 3.81 3h1iU1 ARG 47 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.00 3h1iU1 ARG 47 HB3 -0.00 0.08 0.08 -0.04 1.80 1.91 3h1iU1 ARG 47 HG2 0.00 -0.10 -0.05 -0.04 1.67 1.49 3h1iU1 ARG 47 HG3 0.01 0.07 -0.33 -0.04 1.67 1.38 3h1iU1 ARG 47 HD2 0.01 -0.04 0.07 -0.04 3.22 3.22 3h1iU1 ARG 47 HD3 0.01 -0.05 0.04 -0.04 3.22 3.17 3h1iU1 SER 48 H 0.02 0.03 0.18 -0.55 8.46 8.14 3h1iU1 SER 48 HA 0.03 0.20 0.91 -0.75 4.49 4.89 3h1iU1 SER 48 HB2 0.03 -0.07 0.14 -0.04 3.95 4.01 3h1iU1 SER 48 HB3 0.04 -0.05 0.07 -0.04 3.93 3.94 3h1iU1 HIS 49 H 0.08 0.15 0.16 -0.55 8.41 8.26 3h1iU1 HIS 49 HA -0.00 0.01 0.40 -0.75 4.63 4.27 3h1iU1 HIS 49 HB2 -0.00 -0.07 -0.19 -0.04 3.26 2.96 3h1iU1 HIS 49 HB3 -0.00 0.14 0.42 -0.04 3.20 3.71 3h1iU1 HIS 49 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 3h1iU1 HIS 49 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 3h1iU1 THR 50 H -0.06 0.16 0.10 -0.55 8.28 7.93 3h1iU1 THR 50 HA -0.07 0.21 0.85 -0.75 4.39 4.62 3h1iU1 THR 50 HB -0.01 0.10 -0.27 -0.04 4.32 4.09 3h1iU1 THR 50 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.04 3h1iU1 GLU 51 H -0.05 -0.02 0.18 -0.55 8.60 8.17 3h1iU1 GLU 51 HA -0.06 0.23 0.93 -0.75 4.29 4.64 3h1iU1 GLU 51 HB2 -0.05 -0.00 -0.02 -0.04 2.09 1.98 3h1iU1 GLU 51 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 3h1iU1 GLU 51 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 3h1iU1 GLU 51 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 3h1iU1 GLU 52 H -0.03 -0.07 0.13 -0.55 8.60 8.08 3h1iU1 GLU 52 HA -0.03 0.02 0.33 -0.75 4.29 3.86 3h1iU1 GLU 52 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.14 3h1iU1 GLU 52 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 3h1iU1 GLU 52 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.08 3h1iU1 GLU 52 HG3 -0.03 -0.03 0.10 -0.04 2.34 2.35 3h1iU1 GLN 53 H -0.03 0.22 0.20 -0.55 8.47 8.31 3h1iU1 GLN 53 HA -0.04 0.18 0.61 -0.75 4.36 4.36 3h1iU1 GLN 53 HB2 -0.05 -0.10 0.09 -0.04 2.15 2.04 3h1iU1 GLN 53 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.95 3h1iU1 GLN 53 HG2 -0.03 0.09 -0.02 -0.04 2.40 2.39 3h1iU1 GLN 53 HG3 -0.03 0.22 -0.62 -0.04 2.39 1.92 3h1iU1 GLN 53 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 3h1iU1 GLN 53 HE22 -0.03 0.04 0.00 -0.04 7.69 7.67 3h1iU1 CYS 54 H -0.05 0.28 0.03 -0.55 8.50 8.20 3h1iU1 CYS 54 HA -0.06 0.16 0.73 -0.75 4.58 4.66 3h1iU1 CYS 54 HB2 -0.05 0.07 0.10 -0.04 2.97 3.05 3h1iU1 CYS 54 HB3 -0.05 -0.05 0.18 -0.04 2.97 3.02 3h1iU1 THR 55 H -0.12 0.21 -0.57 -0.55 8.28 7.25 3h1iU1 THR 55 HA -0.31 0.13 0.41 -0.75 4.39 3.87 3h1iU1 THR 55 HB -0.26 -0.08 0.12 -0.04 4.32 4.06 3h1iU1 THR 55 HG23 -0.69 0.02 -0.06 -0.04 1.22 0.45 3h1iU1 GLU 56 H -0.17 0.18 0.02 -0.55 8.60 8.09 3h1iU1 GLU 56 HA -0.05 0.07 0.33 -0.75 4.29 3.88 3h1iU1 GLU 56 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 3h1iU1 GLU 56 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 3h1iU1 GLU 56 HG2 0.02 0.02 -0.33 -0.04 2.34 2.01 3h1iU1 GLU 56 HG3 0.05 -0.01 -0.06 -0.04 2.34 2.28 3h1iU1 GLU 57 H -0.05 0.08 -0.38 -0.55 8.60 7.71 3h1iU1 GLU 57 HA 0.04 0.05 0.34 -0.75 4.29 3.97 3h1iU1 GLU 57 HB2 -0.02 0.05 0.05 -0.04 2.09 2.12 3h1iU1 GLU 57 HB3 0.01 0.03 -0.11 -0.04 1.99 1.87 3h1iU1 GLU 57 HG2 -0.01 0.15 -0.04 -0.04 2.34 2.40 3h1iU1 GLU 57 HG3 0.00 0.02 -0.03 -0.04 2.34 2.28 3h1iU1 LEU 58 H -0.05 0.42 -0.08 -0.55 8.37 8.12 3h1iU1 LEU 58 HA 0.15 -0.04 0.37 -0.75 4.35 4.08 3h1iU1 LEU 58 HB2 -0.02 0.05 0.21 -0.04 1.64 1.84 3h1iU1 LEU 58 HB3 -0.15 0.14 0.22 -0.04 1.64 1.81 3h1iU1 LEU 58 HG 0.23 -0.02 -0.15 -0.04 1.64 1.65 3h1iU1 LEU 58 HD13 0.23 -0.02 0.12 -0.04 0.93 1.21 3h1iU1 LEU 58 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 3h1iU1 PHE 59 H 0.05 0.45 -0.49 -0.55 8.34 7.80 3h1iU1 PHE 59 HA 0.08 -0.02 0.43 -0.75 4.62 4.35 3h1iU1 PHE 59 HB2 0.06 0.21 0.19 -0.04 3.15 3.57 3h1iU1 PHE 59 HB3 0.08 -0.04 -0.03 -0.04 3.06 3.03 3h1iU1 PHE 59 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 3h1iU1 PHE 59 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 3h1iU1 PHE 59 HZ 0.02 0.02 -0.05 -0.04 7.32 7.26 3h1iU1 ASP 60 H 0.22 0.65 0.18 -0.55 8.40 8.90 3h1iU1 ASP 60 HA 0.08 -0.03 0.33 -0.75 4.63 4.25 3h1iU1 ASP 60 HB2 0.11 0.05 0.10 -0.04 2.71 2.93 3h1iU1 ASP 60 HB3 0.05 -0.02 0.05 -0.04 2.70 2.73 3h1iU1 PHE 61 H 0.28 0.60 -0.56 -0.55 8.34 8.11 3h1iU1 PHE 61 HA 0.04 -0.01 0.36 -0.75 4.62 4.27 3h1iU1 PHE 61 HB2 0.04 -0.04 -0.06 -0.04 3.15 3.04 3h1iU1 PHE 61 HB3 0.07 0.21 0.16 -0.04 3.06 3.46 3h1iU1 PHE 61 HD2 0.04 0.04 0.08 -0.04 7.28 7.40 3h1iU1 PHE 61 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 3h1iU1 PHE 61 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 3h1iU1 LEU 62 H 0.17 0.61 0.22 -0.55 8.37 8.82 3h1iU1 LEU 62 HA -0.61 -0.09 0.41 -0.75 4.35 3.31 3h1iU1 LEU 62 HB2 0.13 0.09 0.26 -0.04 1.64 2.08 3h1iU1 LEU 62 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.52 3h1iU1 LEU 62 HG 0.27 0.02 0.18 -0.04 1.64 2.06 3h1iU1 LEU 62 HD13 0.26 -0.00 -0.09 -0.04 0.93 1.06 3h1iU1 LEU 62 HD23 0.02 -0.03 0.05 -0.04 0.89 0.89 3h1iU1 HIS 63 H 0.10 0.84 -0.28 -0.55 8.41 8.53 3h1iU1 HIS 63 HA -0.07 -0.08 0.29 -0.75 4.63 4.02 3h1iU1 HIS 63 HB2 -0.00 0.01 -0.11 -0.04 3.26 3.12 3h1iU1 HIS 63 HB3 -0.01 0.18 0.10 -0.04 3.20 3.43 3h1iU1 HIS 63 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.79 3h1iU1 HIS 63 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.70 3h1iU1 ALA 64 H 0.06 0.59 0.04 -0.55 8.40 8.55 3h1iU1 ALA 64 HA 0.05 -0.05 0.45 -0.75 4.34 4.03 3h1iU1 ALA 64 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 3h1iU1 ARG 65 H -0.34 0.58 -0.18 -0.55 8.46 7.97 3h1iU1 ARG 65 HA -0.14 0.02 0.35 -0.75 4.34 3.82 3h1iU1 ARG 65 HB2 -0.94 -0.02 -0.01 -0.04 1.90 0.90 3h1iU1 ARG 65 HB3 -0.54 -0.04 0.20 -0.04 1.80 1.38 3h1iU1 ARG 65 HG2 -0.11 -0.05 -0.25 -0.04 1.67 1.22 3h1iU1 ARG 65 HG3 -0.07 0.04 -0.03 -0.04 1.67 1.57 3h1iU1 ARG 65 HD2 0.05 0.01 0.00 -0.04 3.22 3.23 3h1iU1 ARG 65 HD3 -0.09 -0.00 0.00 -0.04 3.22 3.08 3h1iU1 ASP 66 H -0.19 0.48 0.13 -0.55 8.40 8.27 3h1iU1 ASP 66 HA -0.07 -0.06 0.34 -0.75 4.63 4.08 3h1iU1 ASP 66 HB2 -0.12 0.15 0.06 -0.04 2.71 2.75 3h1iU1 ASP 66 HB3 -0.10 -0.04 -0.04 -0.04 2.70 2.48 3h1iU1 HIS 67 H 0.02 0.63 -0.26 -0.55 8.41 8.26 3h1iU1 HIS 67 HA -0.06 -0.04 0.33 -0.75 4.63 4.09 3h1iU1 HIS 67 HB2 -0.02 0.10 0.13 -0.04 3.26 3.43 3h1iU1 HIS 67 HB3 -0.01 0.08 0.16 -0.04 3.20 3.38 3h1iU1 HIS 67 HD2 0.06 -0.02 -0.02 -0.04 6.97 6.95 3h1iU1 HIS 67 HE1 0.17 -0.01 -0.05 -0.04 7.75 7.82 3h1iU1 CYS 68 H 0.07 0.53 -0.09 -0.55 8.50 8.47 3h1iU1 CYS 68 HA 0.09 -0.04 0.42 -0.75 4.58 4.29 3h1iU1 CYS 68 HB2 -0.06 -0.02 0.22 -0.04 2.97 3.07 3h1iU1 CYS 68 HB3 -0.04 0.27 0.29 -0.04 2.97 3.46 3h1iU1 VAL 69 H -0.01 0.53 -0.10 -0.55 8.24 8.11 3h1iU1 VAL 69 HA 0.01 -0.03 0.28 -0.75 4.13 3.63 3h1iU1 VAL 69 HB -0.04 0.20 0.23 -0.04 2.12 2.46 3h1iU1 VAL 69 HG13 -0.01 -0.04 -0.11 -0.04 0.97 0.77 3h1iU1 VAL 69 HG23 -0.03 0.06 -0.18 -0.04 0.95 0.77 3h1iU1 ALA 70 H -0.05 0.86 -0.07 -0.55 8.40 8.59 3h1iU1 ALA 70 HA -0.19 -0.09 0.49 -0.75 4.34 3.80 3h1iU1 ALA 70 HB3 -0.21 0.01 0.09 -0.04 1.41 1.26 3h1iU1 HIS 71 H 0.11 0.64 -0.26 -0.55 8.41 8.35 3h1iU1 HIS 71 HA -0.05 0.03 0.51 -0.75 4.63 4.37 3h1iU1 HIS 71 HB2 0.07 0.14 0.21 -0.04 3.26 3.65 3h1iU1 HIS 71 HB3 0.03 -0.03 0.11 -0.04 3.20 3.26 3h1iU1 HIS 71 HD2 0.03 -0.01 0.12 -0.04 6.97 7.07 3h1iU1 HIS 71 HE1 0.08 -0.03 0.01 -0.04 7.75 7.77 3h1iU1 LYS 72 H 0.01 0.03 -0.50 -0.55 8.42 7.41 3h1iU1 LYS 72 HA 0.05 0.08 0.49 -0.75 4.32 4.18 3h1iU1 LYS 72 HB2 0.08 -0.09 -0.00 -0.04 1.87 1.82 3h1iU1 LYS 72 HB3 0.10 0.11 0.10 -0.04 1.79 2.06 3h1iU1 LYS 72 HG2 0.11 -0.00 -0.47 -0.04 1.46 1.05 3h1iU1 LYS 72 HG3 0.09 0.00 -0.09 -0.04 1.46 1.42 3h1iU1 LYS 72 HD2 0.15 -0.06 -0.07 -0.04 1.69 1.66 3h1iU1 LYS 72 HD3 0.12 0.03 -0.09 -0.04 1.68 1.69 3h1iU1 LYS 72 HE2 0.04 0.09 -0.06 -0.04 2.99 3.02 3h1iU1 LYS 72 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 3h1iU1 LEU 73 H 0.02 0.65 0.31 -0.55 8.37 8.79 3h1iU1 LEU 73 HA 0.08 -0.00 0.35 -0.75 4.35 4.03 3h1iU1 LEU 73 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 3h1iU1 LEU 73 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 3h1iU1 LEU 73 HG 0.23 0.02 -0.23 -0.04 1.64 1.62 3h1iU1 LEU 73 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 3h1iU1 LEU 73 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3h1iU1 PHE 74 H 0.14 0.12 -0.56 -0.55 8.34 7.50 3h1iU1 PHE 74 HA -0.01 0.08 0.58 -0.75 4.62 4.53 3h1iU1 PHE 74 HB2 -0.02 0.03 0.01 -0.04 3.15 3.13 3h1iU1 PHE 74 HB3 -0.02 0.06 0.08 -0.04 3.06 3.14 3h1iU1 PHE 74 HD2 -0.02 -0.00 -0.17 -0.04 7.28 7.05 3h1iU1 PHE 74 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 3h1iU1 PHE 74 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 3h1iU1 ASN 75 H 0.12 0.78 -0.14 -0.55 8.53 8.74 3h1iU1 ASN 75 HA 0.06 0.12 0.60 -0.75 4.76 4.79 3h1iU1 ASN 75 HB2 0.06 0.22 0.22 -0.04 2.88 3.34 3h1iU1 ASN 75 HB3 0.04 -0.04 -0.02 -0.04 2.79 2.73 3h1iU1 ASN 75 HD21 0.04 -0.00 0.06 -0.04 7.03 7.09 3h1iU1 ASN 75 HD22 0.06 0.03 0.17 -0.04 7.74 7.97 3h1iU1 LYS 76 H 0.06 0.16 -0.07 -0.55 8.42 8.02 3h1iU1 LYS 76 HA 0.02 0.16 0.57 -0.75 4.32 4.31 3h1iU1 LYS 76 HB2 0.04 0.00 0.07 -0.04 1.87 1.94 3h1iU1 LYS 76 HB3 0.02 -0.03 0.17 -0.04 1.79 1.91 3h1iU1 LYS 76 HG2 0.02 0.04 -0.04 -0.04 1.46 1.45 3h1iU1 LYS 76 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 3h1iU1 LYS 76 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 3h1iU1 LYS 76 HD3 0.02 -0.02 0.03 -0.04 1.68 1.68 3h1iU1 LYS 76 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 3h1iU1 LYS 76 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3h1iU1 LEU 77 H 0.02 0.19 -0.72 -0.55 8.37 7.32 3h1iU1 LEU 77 HA -0.02 0.04 0.80 -0.75 4.35 4.41 3h1iU1 LEU 77 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 3h1iU1 LEU 77 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.37 3h1iU1 LEU 77 HG 0.06 0.02 -0.12 -0.04 1.64 1.55 3h1iU1 LEU 77 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.94 3h1iU1 LEU 77 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3h1iU1 LYS 78 H -0.05 0.09 0.04 -0.55 8.42 7.94 3h1iU1 LYS 78 HA -0.05 0.25 0.46 -0.75 4.32 4.23 3h1iU1 LYS 78 HB2 -0.03 0.03 0.02 -0.04 1.87 1.86 3h1iU1 LYS 78 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.78 3h1iU1 LYS 78 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 3h1iU1 LYS 78 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 3h1iU1 LYS 78 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.65 3h1iU1 LYS 78 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 3h1iU1 LYS 78 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3h1iU1 LYS 78 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96