============================================================================= 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 54.330 169.388 130.466 -99.200 -91.000 HIS 38 0.900 69.570 186.903 95.240 -99.200 -91.000 PHE 48 1.000 58.366 169.199 108.184 -99.200 -91.000 PHE 50 1.000 59.228 173.163 118.688 -99.200 -91.000 HIS 52 0.900 58.790 162.966 115.168 -99.200 -91.000 HIS 56 0.900 56.208 160.881 121.021 -99.200 -91.000 HIS 60 0.900 53.218 159.431 124.852 -99.200 -91.000 PHE 63 1.000 42.798 162.235 121.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1jU1 GLU 12 HA 0.00 -0.03 0.21 -0.75 4.29 3.72 3h1jU1 GLU 12 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 3h1jU1 GLU 12 HB3 0.00 -0.11 0.10 -0.04 1.99 1.94 3h1jU1 GLU 12 HG2 0.00 0.01 -0.25 -0.04 2.34 2.06 3h1jU1 GLU 12 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 3h1jU1 LEU 13 H 0.00 0.09 0.10 -0.55 8.37 8.01 3h1jU1 LEU 13 HA 0.00 0.19 0.77 -0.75 4.35 4.55 3h1jU1 LEU 13 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 3h1jU1 LEU 13 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 3h1jU1 LEU 13 HG 0.01 -0.07 -0.34 -0.04 1.64 1.20 3h1jU1 LEU 13 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 3h1jU1 LEU 13 HD23 0.00 0.01 0.05 -0.04 0.89 0.92 3h1jU1 VAL 14 H 0.01 0.21 0.10 -0.55 8.24 8.01 3h1jU1 VAL 14 HA 0.01 0.17 0.92 -0.75 4.13 4.47 3h1jU1 VAL 14 HB 0.01 0.00 0.09 -0.04 2.12 2.18 3h1jU1 VAL 14 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 3h1jU1 VAL 14 HG23 0.01 0.04 -0.23 -0.04 0.95 0.73 3h1jU1 ASP 15 H 0.01 0.19 0.08 -0.55 8.40 8.13 3h1jU1 ASP 15 HA 0.01 0.20 0.51 -0.75 4.63 4.60 3h1jU1 ASP 15 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 3h1jU1 ASP 15 HB3 0.02 -0.10 0.23 -0.04 2.70 2.81 3h1jU1 PRO 16 HA 0.03 0.03 0.36 -0.51 4.44 4.35 3h1jU1 PRO 16 HB2 0.04 0.04 0.03 -0.04 2.28 2.34 3h1jU1 PRO 16 HB3 0.02 0.11 0.13 -0.04 2.02 2.24 3h1jU1 PRO 16 HG2 0.02 -0.04 -0.00 -0.04 2.03 1.97 3h1jU1 PRO 16 HG3 0.01 0.20 -0.03 -0.04 2.03 2.17 3h1jU1 PRO 16 HD2 0.01 0.01 0.28 -0.04 3.68 3.93 3h1jU1 PRO 16 HD3 0.01 0.31 0.31 -0.04 3.65 4.24 3h1jU1 LEU 17 H 0.03 0.01 -0.79 -0.55 8.37 7.07 3h1jU1 LEU 17 HA 0.05 0.09 0.38 -0.75 4.35 4.11 3h1jU1 LEU 17 HB2 0.04 0.03 0.02 -0.04 1.64 1.70 3h1jU1 LEU 17 HB3 0.03 -0.03 0.04 -0.04 1.64 1.63 3h1jU1 LEU 17 HG 0.03 0.00 -0.30 -0.04 1.64 1.34 3h1jU1 LEU 17 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 3h1jU1 LEU 17 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3h1jU1 THR 18 H 0.03 0.37 0.01 -0.55 8.28 8.14 3h1jU1 THR 18 HA 0.04 0.07 0.49 -0.75 4.39 4.24 3h1jU1 THR 18 HB 0.03 0.03 0.01 -0.04 4.32 4.35 3h1jU1 THR 18 HG23 0.03 -0.00 0.05 -0.04 1.22 1.25 3h1jU1 THR 19 H 0.03 0.29 -0.12 -0.55 8.28 7.94 3h1jU1 THR 19 HA 0.04 0.04 0.32 -0.75 4.39 4.04 3h1jU1 THR 19 HB 0.03 0.05 0.08 -0.04 4.32 4.44 3h1jU1 THR 19 HG23 0.03 0.01 -0.17 -0.04 1.22 1.06 3h1jU1 ILE 20 H 0.06 0.49 -0.30 -0.55 8.25 7.95 3h1jU1 ILE 20 HA 0.15 0.05 0.57 -0.75 4.18 4.20 3h1jU1 ILE 20 HB 0.07 0.08 0.09 -0.04 1.89 2.09 3h1jU1 ILE 20 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 3h1jU1 ILE 20 HG13 0.06 0.17 0.10 -0.04 1.21 1.49 3h1jU1 ILE 20 HG23 0.14 -0.02 -0.04 -0.04 0.93 0.98 3h1jU1 ILE 20 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 3h1jU1 ARG 21 H 0.05 0.43 -0.16 -0.55 8.46 8.23 3h1jU1 ARG 21 HA 0.02 -0.02 0.44 -0.75 4.34 4.03 3h1jU1 ARG 21 HB2 0.05 0.07 0.24 -0.04 1.90 2.22 3h1jU1 ARG 21 HB3 0.05 -0.06 0.03 -0.04 1.80 1.77 3h1jU1 ARG 21 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 3h1jU1 ARG 21 HG3 0.03 0.39 0.13 -0.04 1.67 2.19 3h1jU1 ARG 21 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.14 3h1jU1 ARG 21 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 3h1jU1 GLU 22 H 0.06 0.54 -0.29 -0.55 8.60 8.37 3h1jU1 GLU 22 HA 0.06 0.03 0.42 -0.75 4.29 4.05 3h1jU1 GLU 22 HB2 0.07 0.11 0.17 -0.04 2.09 2.40 3h1jU1 GLU 22 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.98 3h1jU1 GLU 22 HG2 0.05 -0.06 -0.02 -0.04 2.34 2.27 3h1jU1 GLU 22 HG3 0.05 0.35 0.01 -0.04 2.34 2.71 3h1jU1 HIS 23 H 0.15 0.44 0.04 -0.55 8.41 8.49 3h1jU1 HIS 23 HA 0.02 0.00 0.33 -0.75 4.63 4.24 3h1jU1 HIS 23 HB2 0.02 -0.00 0.13 -0.04 3.26 3.37 3h1jU1 HIS 23 HB3 0.02 0.05 0.20 -0.04 3.20 3.43 3h1jU1 HIS 23 HD2 0.02 0.01 -0.06 -0.04 6.97 6.90 3h1jU1 HIS 23 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 3h1jU1 CYS 24 H -0.05 0.55 -0.47 -0.55 8.50 7.98 3h1jU1 CYS 24 HA -0.41 -0.00 0.50 -0.75 4.58 3.91 3h1jU1 CYS 24 HB2 -0.04 0.12 0.14 -0.04 2.97 3.15 3h1jU1 CYS 24 HB3 -0.08 -0.06 0.04 -0.04 2.97 2.83 3h1jU1 GLU 25 H -0.00 0.58 -0.05 -0.55 8.60 8.58 3h1jU1 GLU 25 HA 0.11 -0.06 0.45 -0.75 4.29 4.03 3h1jU1 GLU 25 HB2 0.09 0.16 0.21 -0.04 2.09 2.50 3h1jU1 GLU 25 HB3 0.14 -0.08 0.09 -0.04 1.99 2.10 3h1jU1 GLU 25 HG2 0.56 -0.10 0.05 -0.04 2.34 2.81 3h1jU1 GLU 25 HG3 0.11 0.05 0.10 -0.04 2.34 2.56 3h1jU1 GLN 26 H -0.05 0.33 -0.65 -0.55 8.47 7.55 3h1jU1 GLN 26 HA 0.01 0.01 0.41 -0.75 4.36 4.04 3h1jU1 GLN 26 HB2 -0.04 0.41 0.16 -0.04 2.15 2.65 3h1jU1 GLN 26 HB3 -0.00 -0.08 -0.06 -0.04 2.02 1.83 3h1jU1 GLN 26 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 3h1jU1 GLN 26 HG3 0.03 -0.04 0.03 -0.04 2.39 2.36 3h1jU1 GLN 26 HE21 0.05 -0.05 -0.17 -0.04 6.97 6.76 3h1jU1 GLN 26 HE22 0.07 -0.02 -0.06 -0.04 7.69 7.64 3h1jU1 THR 27 H -0.09 0.35 -0.19 -0.55 8.28 7.80 3h1jU1 THR 27 HA -0.04 -0.03 0.33 -0.75 4.39 3.90 3h1jU1 THR 27 HB -0.06 0.27 0.20 -0.04 4.32 4.69 3h1jU1 THR 27 HG23 -0.04 -0.09 -0.08 -0.04 1.22 0.96 3h1jU1 GLU 28 H -0.02 0.12 0.17 -0.55 8.60 8.32 3h1jU1 GLU 28 HA 0.00 0.12 0.41 -0.75 4.29 4.06 3h1jU1 GLU 28 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 3h1jU1 GLU 28 HB3 -0.02 -0.11 0.21 -0.04 1.99 2.04 3h1jU1 GLU 28 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 3h1jU1 GLU 28 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.09 3h1jU1 LYS 29 H -0.01 0.10 -0.01 -0.55 8.42 7.94 3h1jU1 LYS 29 HA 0.01 0.04 0.36 -0.75 4.32 3.98 3h1jU1 LYS 29 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 3h1jU1 LYS 29 HB3 0.00 0.04 -0.00 -0.04 1.79 1.79 3h1jU1 LYS 29 HG2 -0.01 0.01 0.05 -0.04 1.46 1.46 3h1jU1 LYS 29 HG3 -0.03 -0.02 0.09 -0.04 1.46 1.45 3h1jU1 LYS 29 HD2 -0.06 0.04 0.03 -0.04 1.69 1.66 3h1jU1 LYS 29 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 3h1jU1 LYS 29 HE2 -0.05 0.02 0.01 -0.04 2.99 2.94 3h1jU1 LYS 29 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 3h1jU1 CYS 30 H 0.02 0.11 -0.24 -0.55 8.50 7.85 3h1jU1 CYS 30 HA 0.21 -0.02 0.36 -0.75 4.58 4.37 3h1jU1 CYS 30 HB2 0.09 0.24 0.04 -0.04 2.97 3.31 3h1jU1 CYS 30 HB3 0.35 -0.03 0.02 -0.04 2.97 3.27 3h1jU1 VAL 31 H 0.07 0.72 -0.14 -0.55 8.24 8.33 3h1jU1 VAL 31 HA 0.04 -0.01 0.39 -0.75 4.13 3.79 3h1jU1 VAL 31 HB 0.02 0.13 0.17 -0.04 2.12 2.40 3h1jU1 VAL 31 HG13 0.01 -0.05 -0.06 -0.04 0.97 0.83 3h1jU1 VAL 31 HG23 0.02 0.12 -0.02 -0.04 0.95 1.03 3h1jU1 LYS 32 H 0.03 0.48 -0.10 -0.55 8.42 8.29 3h1jU1 LYS 32 HA 0.01 0.00 0.48 -0.75 4.32 4.06 3h1jU1 LYS 32 HB2 0.02 0.08 0.12 -0.04 1.87 2.06 3h1jU1 LYS 32 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 3h1jU1 LYS 32 HG2 0.01 0.21 0.06 -0.04 1.46 1.70 3h1jU1 LYS 32 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 3h1jU1 LYS 32 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3h1jU1 LYS 32 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 3h1jU1 LYS 32 HE2 0.01 0.07 0.00 -0.04 2.99 3.02 3h1jU1 LYS 32 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 3h1jU1 ALA 33 H 0.09 0.75 -0.02 -0.55 8.40 8.68 3h1jU1 ALA 33 HA 0.07 -0.04 0.49 -0.75 4.34 4.11 3h1jU1 ALA 33 HB3 0.23 -0.01 0.03 -0.04 1.41 1.62 3h1jU1 ARG 34 H 0.10 1.44 0.21 -0.55 8.46 9.65 3h1jU1 ARG 34 HA -0.54 -0.06 0.40 -0.75 4.34 3.38 3h1jU1 ARG 34 HB2 -0.44 -0.05 0.04 -0.04 1.90 1.42 3h1jU1 ARG 34 HB3 -0.07 0.17 0.14 -0.04 1.80 1.99 3h1jU1 ARG 34 HG2 -0.15 0.03 -0.03 -0.04 1.67 1.49 3h1jU1 ARG 34 HG3 -0.15 0.00 -0.27 -0.04 1.67 1.21 3h1jU1 ARG 34 HD2 -0.21 -0.02 -0.03 -0.04 3.22 2.92 3h1jU1 ARG 34 HD3 -0.44 -0.09 0.09 -0.04 3.22 2.73 3h1jU1 GLU 35 H -0.04 0.75 -0.14 -0.55 8.60 8.63 3h1jU1 GLU 35 HA -0.05 -0.03 0.42 -0.75 4.29 3.88 3h1jU1 GLU 35 HB2 -0.02 0.05 0.14 -0.04 2.09 2.21 3h1jU1 GLU 35 HB3 -0.01 0.11 0.22 -0.04 1.99 2.27 3h1jU1 GLU 35 HG2 -0.02 -0.03 -0.29 -0.04 2.34 1.96 3h1jU1 GLU 35 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 3h1jU1 ARG 36 H -0.01 0.66 -0.09 -0.55 8.46 8.46 3h1jU1 ARG 36 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 3h1jU1 ARG 36 HB2 0.01 0.16 0.23 -0.04 1.90 2.26 3h1jU1 ARG 36 HB3 0.00 -0.13 0.06 -0.04 1.80 1.69 3h1jU1 ARG 36 HG2 0.00 -0.09 0.09 -0.04 1.67 1.63 3h1jU1 ARG 36 HG3 0.01 0.60 0.21 -0.04 1.67 2.45 3h1jU1 ARG 36 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3h1jU1 ARG 36 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 3h1jU1 LEU 37 H -0.05 0.61 -0.36 -0.55 8.37 8.02 3h1jU1 LEU 37 HA -0.03 -0.10 0.48 -0.75 4.35 3.95 3h1jU1 LEU 37 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 3h1jU1 LEU 37 HB3 -0.15 0.27 0.21 -0.04 1.64 1.93 3h1jU1 LEU 37 HG -0.08 -0.00 -0.21 -0.04 1.64 1.31 3h1jU1 LEU 37 HD13 -0.02 -0.07 -0.02 -0.04 0.93 0.78 3h1jU1 LEU 37 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.72 3h1jU1 GLU 38 H -0.09 0.72 0.10 -0.55 8.60 8.79 3h1jU1 GLU 38 HA -0.06 -0.04 0.37 -0.75 4.29 3.80 3h1jU1 GLU 38 HB2 -0.05 0.11 0.15 -0.04 2.09 2.27 3h1jU1 GLU 38 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 3h1jU1 GLU 38 HG2 -0.11 0.50 0.14 -0.04 2.34 2.83 3h1jU1 GLU 38 HG3 -0.07 -0.04 -0.01 -0.04 2.34 2.17 3h1jU1 LEU 39 H -0.03 0.58 -0.30 -0.55 8.37 8.06 3h1jU1 LEU 39 HA -0.02 -0.02 0.37 -0.75 4.35 3.92 3h1jU1 LEU 39 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 3h1jU1 LEU 39 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 3h1jU1 LEU 39 HG -0.02 0.10 0.04 -0.04 1.64 1.72 3h1jU1 LEU 39 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 3h1jU1 LEU 39 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3h1jU1 CYS 40 H -0.03 0.44 -0.08 -0.55 8.50 8.29 3h1jU1 CYS 40 HA -0.02 -0.01 0.42 -0.75 4.58 4.21 3h1jU1 CYS 40 HB2 -0.02 0.05 0.21 -0.04 2.97 3.16 3h1jU1 CYS 40 HB3 -0.03 0.05 0.28 -0.04 2.97 3.23 3h1jU1 ASP 41 H -0.03 0.60 0.04 -0.55 8.40 8.46 3h1jU1 ASP 41 HA -0.03 -0.09 0.30 -0.75 4.63 4.07 3h1jU1 ASP 41 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.69 3h1jU1 ASP 41 HB3 -0.03 0.15 0.14 -0.04 2.70 2.91 3h1jU1 ALA 42 H -0.02 0.72 -0.21 -0.55 8.40 8.34 3h1jU1 ALA 42 HA -0.02 -0.03 0.36 -0.75 4.34 3.89 3h1jU1 ALA 42 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 3h1jU1 ARG 43 H -0.01 0.53 0.08 -0.55 8.46 8.51 3h1jU1 ARG 43 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 3h1jU1 ARG 43 HB2 -0.01 -0.07 0.12 -0.04 1.90 1.90 3h1jU1 ARG 43 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 3h1jU1 ARG 43 HG2 -0.01 0.22 0.22 -0.04 1.67 2.05 3h1jU1 ARG 43 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 3h1jU1 ARG 43 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 3h1jU1 ARG 43 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 3h1jU1 VAL 44 H -0.02 0.59 -0.21 -0.55 8.24 8.05 3h1jU1 VAL 44 HA -0.01 0.03 0.54 -0.75 4.13 3.93 3h1jU1 VAL 44 HB -0.02 0.03 -0.01 -0.04 2.12 2.08 3h1jU1 VAL 44 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.72 3h1jU1 VAL 44 HG23 -0.02 0.06 -0.17 -0.04 0.95 0.78 3h1jU1 SER 45 H -0.01 0.85 0.09 -0.55 8.46 8.85 3h1jU1 SER 45 HA -0.01 -0.06 0.32 -0.75 4.49 3.99 3h1jU1 SER 45 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 3h1jU1 SER 45 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 3h1jU1 SER 46 H -0.01 0.20 -0.62 -0.55 8.46 7.48 3h1jU1 SER 46 HA -0.00 0.06 0.66 -0.75 4.49 4.45 3h1jU1 SER 46 HB2 -0.00 -0.09 -0.01 -0.04 3.95 3.82 3h1jU1 SER 46 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 3h1jU1 ARG 47 H -0.00 0.36 0.13 -0.55 8.46 8.40 3h1jU1 ARG 47 HA 0.01 -0.10 0.41 -0.75 4.34 3.90 3h1jU1 ARG 47 HB2 0.00 -0.06 0.21 -0.04 1.90 2.01 3h1jU1 ARG 47 HB3 -0.00 0.10 0.29 -0.04 1.80 2.15 3h1jU1 ARG 47 HG2 0.00 -0.11 0.00 -0.04 1.67 1.53 3h1jU1 ARG 47 HG3 0.01 -0.02 -0.26 -0.04 1.67 1.36 3h1jU1 ARG 47 HD2 0.02 0.07 0.01 -0.04 3.22 3.28 3h1jU1 ARG 47 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 3h1jU1 SER 48 H 0.02 0.01 0.25 -0.55 8.46 8.20 3h1jU1 SER 48 HA 0.03 0.12 0.61 -0.75 4.49 4.50 3h1jU1 SER 48 HB2 0.03 -0.05 0.12 -0.04 3.95 4.00 3h1jU1 SER 48 HB3 0.05 -0.07 0.09 -0.04 3.93 3.95 3h1jU1 HIS 49 H 0.10 0.11 0.17 -0.55 8.41 8.25 3h1jU1 HIS 49 HA -0.00 0.00 0.36 -0.75 4.63 4.24 3h1jU1 HIS 49 HB2 -0.00 -0.08 -0.17 -0.04 3.26 2.97 3h1jU1 HIS 49 HB3 -0.00 0.10 0.23 -0.04 3.20 3.49 3h1jU1 HIS 49 HD2 -0.00 -0.01 0.08 -0.04 6.97 6.99 3h1jU1 HIS 49 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 3h1jU1 THR 50 H -0.02 0.05 -0.12 -0.55 8.28 7.64 3h1jU1 THR 50 HA -0.02 0.19 0.60 -0.75 4.39 4.40 3h1jU1 THR 50 HB -0.00 0.21 -0.08 -0.04 4.32 4.41 3h1jU1 THR 50 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 3h1jU1 GLU 51 H -0.03 -0.15 0.21 -0.55 8.60 8.09 3h1jU1 GLU 51 HA -0.05 0.16 0.61 -0.75 4.29 4.25 3h1jU1 GLU 51 HB2 -0.05 0.11 -0.21 -0.04 2.09 1.90 3h1jU1 GLU 51 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 3h1jU1 GLU 51 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 3h1jU1 GLU 51 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 3h1jU1 GLU 52 H -0.03 -0.12 0.19 -0.55 8.60 8.09 3h1jU1 GLU 52 HA -0.03 0.14 0.65 -0.75 4.29 4.30 3h1jU1 GLU 52 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 3h1jU1 GLU 52 HB3 -0.02 0.03 0.08 -0.04 1.99 2.03 3h1jU1 GLU 52 HG2 -0.03 0.09 0.08 -0.04 2.34 2.44 3h1jU1 GLU 52 HG3 -0.02 -0.03 0.18 -0.04 2.34 2.43 3h1jU1 GLN 53 H -0.03 0.26 0.26 -0.55 8.47 8.41 3h1jU1 GLN 53 HA -0.04 0.22 0.64 -0.75 4.36 4.42 3h1jU1 GLN 53 HB2 -0.06 -0.08 0.03 -0.04 2.15 2.00 3h1jU1 GLN 53 HB3 -0.06 -0.08 0.13 -0.04 2.02 1.97 3h1jU1 GLN 53 HG2 -0.03 0.16 -0.11 -0.04 2.40 2.37 3h1jU1 GLN 53 HG3 -0.03 0.02 -0.55 -0.04 2.39 1.79 3h1jU1 GLN 53 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.88 3h1jU1 GLN 53 HE22 -0.03 0.06 -0.04 -0.04 7.69 7.64 3h1jU1 CYS 54 H -0.06 0.25 0.09 -0.55 8.50 8.22 3h1jU1 CYS 54 HA -0.06 0.22 0.97 -0.75 4.58 4.96 3h1jU1 CYS 54 HB2 -0.05 0.07 0.08 -0.04 2.97 3.03 3h1jU1 CYS 54 HB3 -0.04 -0.02 0.20 -0.04 2.97 3.07 3h1jU1 THR 55 H -0.13 0.15 -0.16 -0.55 8.28 7.59 3h1jU1 THR 55 HA -0.37 0.13 0.41 -0.75 4.39 3.81 3h1jU1 THR 55 HB -0.23 -0.05 0.12 -0.04 4.32 4.12 3h1jU1 THR 55 HG23 -0.83 0.03 -0.08 -0.04 1.22 0.29 3h1jU1 GLU 56 H -0.14 0.15 -0.07 -0.55 8.60 7.99 3h1jU1 GLU 56 HA -0.02 0.08 0.31 -0.75 4.29 3.90 3h1jU1 GLU 56 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 3h1jU1 GLU 56 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.98 3h1jU1 GLU 56 HG2 0.02 0.02 -0.28 -0.04 2.34 2.06 3h1jU1 GLU 56 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 3h1jU1 GLU 57 H -0.04 0.09 -0.30 -0.55 8.60 7.81 3h1jU1 GLU 57 HA 0.05 0.06 0.40 -0.75 4.29 4.04 3h1jU1 GLU 57 HB2 -0.01 0.06 0.11 -0.04 2.09 2.20 3h1jU1 GLU 57 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 3h1jU1 GLU 57 HG2 -0.01 0.16 -0.03 -0.04 2.34 2.42 3h1jU1 GLU 57 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 3h1jU1 LEU 58 H -0.04 0.54 -0.07 -0.55 8.37 8.26 3h1jU1 LEU 58 HA 0.15 0.01 0.44 -0.75 4.35 4.19 3h1jU1 LEU 58 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 3h1jU1 LEU 58 HB3 -0.14 0.13 0.27 -0.04 1.64 1.86 3h1jU1 LEU 58 HG 0.18 -0.01 -0.16 -0.04 1.64 1.61 3h1jU1 LEU 58 HD13 0.20 -0.03 0.09 -0.04 0.93 1.16 3h1jU1 LEU 58 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 3h1jU1 PHE 59 H 0.05 0.64 -0.17 -0.55 8.34 8.31 3h1jU1 PHE 59 HA 0.07 0.00 0.45 -0.75 4.62 4.39 3h1jU1 PHE 59 HB2 0.04 0.13 0.13 -0.04 3.15 3.41 3h1jU1 PHE 59 HB3 0.06 -0.02 -0.04 -0.04 3.06 3.02 3h1jU1 PHE 59 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.16 3h1jU1 PHE 59 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 3h1jU1 PHE 59 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 3h1jU1 ASP 60 H 0.19 0.68 0.07 -0.55 8.40 8.79 3h1jU1 ASP 60 HA 0.08 -0.00 0.36 -0.75 4.63 4.32 3h1jU1 ASP 60 HB2 0.11 0.08 0.12 -0.04 2.71 2.98 3h1jU1 ASP 60 HB3 0.06 -0.04 0.05 -0.04 2.70 2.73 3h1jU1 PHE 61 H 0.26 0.60 -0.38 -0.55 8.34 8.27 3h1jU1 PHE 61 HA 0.05 -0.01 0.40 -0.75 4.62 4.31 3h1jU1 PHE 61 HB2 0.03 0.04 -0.06 -0.04 3.15 3.12 3h1jU1 PHE 61 HB3 0.06 0.12 0.19 -0.04 3.06 3.39 3h1jU1 PHE 61 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 3h1jU1 PHE 61 HE2 0.02 0.00 -0.02 -0.04 7.38 7.33 3h1jU1 PHE 61 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 3h1jU1 LEU 62 H 0.19 0.85 0.13 -0.55 8.37 8.99 3h1jU1 LEU 62 HA -0.29 -0.06 0.44 -0.75 4.35 3.69 3h1jU1 LEU 62 HB2 0.17 0.06 0.27 -0.04 1.64 2.09 3h1jU1 LEU 62 HB3 0.02 -0.06 0.02 -0.04 1.64 1.57 3h1jU1 LEU 62 HG 0.25 0.14 0.16 -0.04 1.64 2.14 3h1jU1 LEU 62 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.04 3h1jU1 LEU 62 HD23 0.05 -0.03 0.05 -0.04 0.89 0.92 3h1jU1 HIS 63 H 0.13 1.01 -0.08 -0.55 8.41 8.93 3h1jU1 HIS 63 HA -0.04 -0.04 0.31 -0.75 4.63 4.11 3h1jU1 HIS 63 HB2 -0.00 0.03 0.05 -0.04 3.26 3.30 3h1jU1 HIS 63 HB3 0.01 0.08 0.09 -0.04 3.20 3.34 3h1jU1 HIS 63 HD2 -0.04 -0.02 -0.03 -0.04 6.97 6.83 3h1jU1 HIS 63 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.75 3h1jU1 ALA 64 H 0.06 0.52 -0.21 -0.55 8.40 8.22 3h1jU1 ALA 64 HA 0.08 0.01 0.46 -0.75 4.34 4.14 3h1jU1 ALA 64 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 3h1jU1 ARG 65 H -0.31 0.72 -0.04 -0.55 8.46 8.28 3h1jU1 ARG 65 HA -0.17 0.02 0.39 -0.75 4.34 3.82 3h1jU1 ARG 65 HB2 -0.97 0.08 0.10 -0.04 1.90 1.06 3h1jU1 ARG 65 HB3 -0.38 -0.06 0.24 -0.04 1.80 1.56 3h1jU1 ARG 65 HG2 -0.12 -0.07 -0.12 -0.04 1.67 1.32 3h1jU1 ARG 65 HG3 -0.17 0.01 -0.01 -0.04 1.67 1.47 3h1jU1 ARG 65 HD2 0.02 0.06 0.02 -0.04 3.22 3.28 3h1jU1 ARG 65 HD3 -0.28 -0.01 -0.00 -0.04 3.22 2.89 3h1jU1 ASP 66 H -0.15 0.59 0.15 -0.55 8.40 8.44 3h1jU1 ASP 66 HA -0.05 -0.07 0.40 -0.75 4.63 4.15 3h1jU1 ASP 66 HB2 -0.11 0.14 0.05 -0.04 2.71 2.75 3h1jU1 ASP 66 HB3 -0.09 -0.04 0.02 -0.04 2.70 2.55 3h1jU1 HIS 67 H 0.01 0.47 -0.43 -0.55 8.41 7.91 3h1jU1 HIS 67 HA -0.11 -0.02 0.35 -0.75 4.63 4.09 3h1jU1 HIS 67 HB2 -0.12 0.09 0.15 -0.04 3.26 3.35 3h1jU1 HIS 67 HB3 -0.01 0.11 0.15 -0.04 3.20 3.41 3h1jU1 HIS 67 HD2 0.07 -0.02 -0.01 -0.04 6.97 6.96 3h1jU1 HIS 67 HE1 0.36 -0.01 -0.05 -0.04 7.75 8.00 3h1jU1 CYS 68 H 0.09 0.48 -0.20 -0.55 8.50 8.32 3h1jU1 CYS 68 HA 0.20 -0.01 0.42 -0.75 4.58 4.43 3h1jU1 CYS 68 HB2 -0.02 -0.02 0.21 -0.04 2.97 3.09 3h1jU1 CYS 68 HB3 -0.02 0.35 0.34 -0.04 2.97 3.60 3h1jU1 VAL 69 H 0.01 0.49 0.01 -0.55 8.24 8.21 3h1jU1 VAL 69 HA 0.05 -0.01 0.33 -0.75 4.13 3.75 3h1jU1 VAL 69 HB -0.02 0.09 0.22 -0.04 2.12 2.37 3h1jU1 VAL 69 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 3h1jU1 VAL 69 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 3h1jU1 ALA 70 H -0.04 0.91 -0.04 -0.55 8.40 8.69 3h1jU1 ALA 70 HA -0.15 -0.11 0.37 -0.75 4.34 3.70 3h1jU1 ALA 70 HB3 -0.22 0.01 0.12 -0.04 1.41 1.28 3h1jU1 HIS 71 H 0.09 0.56 -0.81 -0.55 8.41 7.71 3h1jU1 HIS 71 HA -0.07 0.13 0.84 -0.75 4.63 4.79 3h1jU1 HIS 71 HB2 0.06 0.24 0.21 -0.04 3.26 3.73 3h1jU1 HIS 71 HB3 0.04 -0.08 0.05 -0.04 3.20 3.16 3h1jU1 HIS 71 HD2 0.01 -0.02 0.14 -0.04 6.97 7.05 3h1jU1 HIS 71 HE1 0.16 -0.05 -0.00 -0.04 7.75 7.82 3h1jU1 LYS 72 H 0.07 0.22 0.20 -0.55 8.42 8.36 3h1jU1 LYS 72 HA 0.08 0.15 0.78 -0.75 4.32 4.58 3h1jU1 LYS 72 HB2 0.06 -0.05 0.05 -0.04 1.87 1.90 3h1jU1 LYS 72 HB3 0.08 0.09 -0.05 -0.04 1.79 1.87 3h1jU1 LYS 72 HG2 0.11 0.09 0.10 -0.04 1.46 1.73 3h1jU1 LYS 72 HG3 0.10 -0.04 -0.05 -0.04 1.46 1.44 3h1jU1 LYS 72 HD2 0.10 -0.03 -0.04 -0.04 1.69 1.67 3h1jU1 LYS 72 HD3 0.10 0.02 -0.11 -0.04 1.68 1.65 3h1jU1 LYS 72 HE2 0.13 0.19 -0.07 -0.04 2.99 3.21 3h1jU1 LYS 72 HE3 0.30 -0.05 -0.06 -0.04 2.99 3.14 3h1jU1 LEU 73 H 0.06 0.48 0.30 -0.55 8.37 8.66 3h1jU1 LEU 73 HA 0.10 0.04 0.36 -0.75 4.35 4.09 3h1jU1 LEU 73 HB2 0.08 0.03 0.06 -0.04 1.64 1.77 3h1jU1 LEU 73 HB3 0.08 0.02 0.05 -0.04 1.64 1.74 3h1jU1 LEU 73 HG 0.36 0.03 -0.36 -0.04 1.64 1.63 3h1jU1 LEU 73 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.84 3h1jU1 LEU 73 HD23 0.11 -0.00 -0.09 -0.04 0.89 0.87 3h1jU1 PHE 74 H 0.23 0.14 -0.31 -0.55 8.34 7.85 3h1jU1 PHE 74 HA -0.00 -0.00 0.33 -0.75 4.62 4.18 3h1jU1 PHE 74 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.09 3h1jU1 PHE 74 HB3 -0.01 0.09 -0.08 -0.04 3.06 3.02 3h1jU1 PHE 74 HD2 -0.02 -0.05 -0.10 -0.04 7.28 7.07 3h1jU1 PHE 74 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 3h1jU1 PHE 74 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 3h1jU1 ASN 75 H 0.13 0.33 -0.31 -0.55 8.53 8.13 3h1jU1 ASN 75 HA 0.06 0.04 0.38 -0.75 4.76 4.49 3h1jU1 ASN 75 HB2 0.06 0.13 0.16 -0.04 2.88 3.18 3h1jU1 ASN 75 HB3 0.04 -0.04 0.04 -0.04 2.79 2.79 3h1jU1 ASN 75 HD21 0.05 -0.01 0.04 -0.04 7.03 7.06 3h1jU1 ASN 75 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 3h1jU1 LYS 76 H 0.07 0.28 -0.24 -0.55 8.42 7.97 3h1jU1 LYS 76 HA 0.02 0.07 0.51 -0.75 4.32 4.17 3h1jU1 LYS 76 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 3h1jU1 LYS 76 HB3 0.02 -0.09 0.10 -0.04 1.79 1.78 3h1jU1 LYS 76 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 3h1jU1 LYS 76 HG3 0.04 0.04 0.00 -0.04 1.46 1.50 3h1jU1 LYS 76 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 3h1jU1 LYS 76 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 3h1jU1 LYS 76 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 3h1jU1 LYS 76 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 3h1jU1 LEU 77 H 0.02 0.20 -0.25 -0.55 8.37 7.79 3h1jU1 LEU 77 HA -0.05 0.01 0.64 -0.75 4.35 4.20 3h1jU1 LEU 77 HB2 -0.23 0.09 0.07 -0.04 1.64 1.53 3h1jU1 LEU 77 HB3 -0.19 -0.13 0.06 -0.04 1.64 1.35 3h1jU1 LEU 77 HG 0.03 0.18 -0.08 -0.04 1.64 1.73 3h1jU1 LEU 77 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 3h1jU1 LEU 77 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 3h1jU1 LYS 78 H -0.08 0.01 0.06 -0.55 8.42 7.86 3h1jU1 LYS 78 HA -0.05 0.28 0.50 -0.75 4.32 4.29 3h1jU1 LYS 78 HB2 -0.04 0.02 0.05 -0.04 1.87 1.86 3h1jU1 LYS 78 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.76 3h1jU1 LYS 78 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 3h1jU1 LYS 78 HG3 -0.03 0.05 0.03 -0.04 1.46 1.47 3h1jU1 LYS 78 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3h1jU1 LYS 78 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 3h1jU1 LYS 78 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 3h1jU1 LYS 78 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96