============================================================================= 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 64.692 51.521 84.247 -99.200 -91.000 TYR 9 0.840 70.230 53.345 86.032 -99.200 -91.000 PHE 21 1.000 67.498 52.315 66.999 -99.200 -91.000 PHE 25 1.000 64.069 56.153 79.214 -99.200 -91.000 PHE 28 1.000 58.913 57.980 80.652 -99.200 -91.000 HIS 31 0.900 51.234 58.600 72.263 -99.200 -91.000 PHE 42 1.000 75.889 48.466 68.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3bB1 SER 7 HA 0.03 -0.03 0.10 -0.75 4.49 3.84 1d3bB1 SER 7 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 1d3bB1 SER 7 HB3 -0.03 -0.01 -0.17 -0.04 3.93 3.68 1d3bB1 LYS 8 H 0.00 0.15 0.01 -0.55 8.42 8.03 1d3bB1 LYS 8 HA 0.02 0.05 0.89 -0.75 4.32 4.53 1d3bB1 LYS 8 HB2 -0.00 0.04 0.21 -0.04 1.87 2.07 1d3bB1 LYS 8 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.82 1d3bB1 LYS 8 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 1d3bB1 LYS 8 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 1d3bB1 LYS 8 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1d3bB1 LYS 8 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1d3bB1 LYS 8 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1d3bB1 LYS 8 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1d3bB1 MET 9 H -0.03 0.20 0.14 -0.55 8.47 8.23 1d3bB1 MET 9 HA 0.06 0.18 0.69 -0.75 4.52 4.70 1d3bB1 MET 9 HB2 -0.72 0.16 -0.19 -0.04 2.15 1.36 1d3bB1 MET 9 HB3 -1.75 -0.02 -0.21 -0.04 2.03 0.00 1d3bB1 MET 9 HG2 -0.50 0.05 -0.16 -0.04 2.63 1.98 1d3bB1 MET 9 HG3 -0.20 -0.03 -0.09 -0.04 2.56 2.20 1d3bB1 MET 9 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.82 1d3bB1 LEU 10 H 0.09 0.11 0.15 -0.55 8.37 8.17 1d3bB1 LEU 10 HA 0.22 0.13 0.45 -0.75 4.35 4.40 1d3bB1 LEU 10 HB2 0.23 0.03 0.11 -0.04 1.64 1.97 1d3bB1 LEU 10 HB3 0.10 -0.02 0.13 -0.04 1.64 1.81 1d3bB1 LEU 10 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 1d3bB1 LEU 10 HD13 0.04 0.01 0.08 -0.04 0.93 1.02 1d3bB1 LEU 10 HD23 0.04 0.00 0.00 -0.04 0.89 0.89 1d3bB1 GLN 11 H -0.05 0.00 -0.40 -0.55 8.47 7.47 1d3bB1 GLN 11 HA -0.03 0.14 0.44 -0.75 4.36 4.15 1d3bB1 GLN 11 HB2 -0.18 0.05 -0.01 -0.04 2.15 1.97 1d3bB1 GLN 11 HB3 -0.12 -0.05 -0.01 -0.04 2.02 1.80 1d3bB1 GLN 11 HG2 -0.30 -0.14 -0.22 -0.04 2.40 1.70 1d3bB1 GLN 11 HG3 -0.88 0.12 -0.44 -0.04 2.39 1.15 1d3bB1 GLN 11 HE21 -0.13 0.01 -0.04 -0.04 6.97 6.77 1d3bB1 GLN 11 HE22 -0.13 -0.06 -0.06 -0.04 7.69 7.40 1d3bB1 HIS 12 H 0.01 0.12 -0.39 -0.55 8.41 7.61 1d3bB1 HIS 12 HA -0.11 0.13 0.52 -0.75 4.63 4.42 1d3bB1 HIS 12 HB2 0.25 0.10 0.02 -0.04 3.26 3.60 1d3bB1 HIS 12 HB3 0.24 -0.03 0.03 -0.04 3.20 3.39 1d3bB1 HIS 12 HD2 -0.07 0.09 0.03 -0.04 6.97 6.98 1d3bB1 HIS 12 HE1 -0.19 -0.02 -0.05 -0.04 7.75 7.44 1d3bB1 ILE 13 H 0.03 0.14 -0.56 -0.55 8.25 7.31 1d3bB1 ILE 13 HA -0.21 0.08 0.38 -0.75 4.18 3.67 1d3bB1 ILE 13 HB 0.00 0.11 0.07 -0.04 1.89 2.04 1d3bB1 ILE 13 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.38 1d3bB1 ILE 13 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.12 1d3bB1 ILE 13 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1d3bB1 ILE 13 HD13 -0.41 0.01 -0.31 -0.04 0.88 0.14 1d3bB1 ASP 14 H 0.03 0.81 0.40 -0.55 8.40 9.10 1d3bB1 ASP 14 HA 0.07 -0.05 0.32 -0.75 4.63 4.22 1d3bB1 ASP 14 HB2 0.06 0.24 0.11 -0.04 2.71 3.08 1d3bB1 ASP 14 HB3 0.02 -0.06 0.13 -0.04 2.70 2.75 1d3bB1 TYR 15 H 0.37 0.50 -0.41 -0.55 8.29 8.19 1d3bB1 TYR 15 HA 0.08 0.04 0.54 -0.75 4.56 4.46 1d3bB1 TYR 15 HB2 0.20 0.22 0.09 -0.04 3.06 3.53 1d3bB1 TYR 15 HB3 0.12 0.03 -0.02 -0.04 2.98 3.07 1d3bB1 TYR 15 HD2 0.08 0.17 -0.05 -0.04 7.15 7.32 1d3bB1 TYR 15 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.82 1d3bB1 ARG 16 H 0.19 0.45 0.09 -0.55 8.46 8.64 1d3bB1 ARG 16 HA 0.12 0.15 0.73 -0.75 4.34 4.59 1d3bB1 ARG 16 HB2 0.09 0.04 0.12 -0.04 1.90 2.11 1d3bB1 ARG 16 HB3 0.07 -0.04 -0.07 -0.04 1.80 1.72 1d3bB1 ARG 16 HG2 0.05 0.06 -0.05 -0.04 1.67 1.69 1d3bB1 ARG 16 HG3 0.04 -0.01 -0.08 -0.04 1.67 1.58 1d3bB1 ARG 16 HD2 0.08 -0.02 -0.27 -0.04 3.22 2.97 1d3bB1 ARG 16 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.13 1d3bB1 MET 17 H 0.08 0.65 0.43 -0.55 8.47 9.09 1d3bB1 MET 17 HA -0.02 0.08 1.14 -0.75 4.52 4.96 1d3bB1 MET 17 HB2 -0.10 -0.04 0.02 -0.04 2.15 1.99 1d3bB1 MET 17 HB3 -0.19 0.05 -0.02 -0.04 2.03 1.82 1d3bB1 MET 17 HG2 0.14 0.07 -0.27 -0.04 2.63 2.53 1d3bB1 MET 17 HG3 -0.25 -0.03 -0.09 -0.04 2.56 2.15 1d3bB1 MET 17 HE3 -0.48 0.03 -0.24 -0.04 2.10 1.37 1d3bB1 ARG 18 H -0.06 0.64 0.27 -0.55 8.46 8.77 1d3bB1 ARG 18 HA 0.01 0.19 0.83 -0.75 4.34 4.62 1d3bB1 ARG 18 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.80 1d3bB1 ARG 18 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 1d3bB1 ARG 18 HG2 -0.02 -0.04 -0.21 -0.04 1.67 1.36 1d3bB1 ARG 18 HG3 -0.02 0.01 -0.10 -0.04 1.67 1.52 1d3bB1 ARG 18 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 1d3bB1 ARG 18 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.05 1d3bB1 CYS 19 H 0.06 0.96 0.34 -0.55 8.50 9.31 1d3bB1 CYS 19 HA -0.04 0.24 1.04 -0.75 4.58 5.06 1d3bB1 CYS 19 HB2 0.09 -0.07 0.20 -0.04 2.97 3.14 1d3bB1 CYS 19 HB3 -0.04 0.00 0.04 -0.04 2.97 2.92 1d3bB1 ILE 20 H -0.00 0.71 0.30 -0.55 8.25 8.70 1d3bB1 ILE 20 HA 0.10 0.32 1.14 -0.75 4.18 4.99 1d3bB1 ILE 20 HB 0.00 -0.07 0.08 -0.04 1.89 1.86 1d3bB1 ILE 20 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 1d3bB1 ILE 20 HG13 -0.00 -0.01 -0.31 -0.04 1.21 0.85 1d3bB1 ILE 20 HG23 0.02 0.07 -0.16 -0.04 0.93 0.82 1d3bB1 ILE 20 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1d3bB1 LEU 21 H 0.13 0.66 0.30 -0.55 8.37 8.90 1d3bB1 LEU 21 HA 0.03 0.25 0.74 -0.75 4.35 4.62 1d3bB1 LEU 21 HB2 0.12 -0.17 0.13 -0.04 1.64 1.68 1d3bB1 LEU 21 HB3 0.06 -0.03 0.17 -0.04 1.64 1.80 1d3bB1 LEU 21 HG 0.27 0.10 -0.03 -0.04 1.64 1.94 1d3bB1 LEU 21 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1d3bB1 LEU 21 HD23 -0.06 -0.02 -0.34 -0.04 0.89 0.42 1d3bB1 GLN 22 H 0.02 0.48 0.33 -0.55 8.47 8.76 1d3bB1 GLN 22 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1d3bB1 GLN 22 HB2 0.01 0.14 0.17 -0.04 2.15 2.42 1d3bB1 GLN 22 HB3 0.02 -0.09 0.17 -0.04 2.02 2.07 1d3bB1 GLN 22 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.23 1d3bB1 GLN 22 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 1d3bB1 GLN 22 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1d3bB1 GLN 22 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1d3bB1 ASP 23 H 0.04 -0.01 -0.15 -0.55 8.40 7.73 1d3bB1 ASP 23 HA 0.02 0.20 0.65 -0.75 4.63 4.75 1d3bB1 ASP 23 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 1d3bB1 ASP 23 HB3 0.02 -0.00 0.07 -0.04 2.70 2.75 1d3bB1 GLY 24 H 0.04 0.49 -0.42 -0.55 8.43 7.99 1d3bB1 GLY 24 HA2 0.02 0.06 0.25 -0.51 4.01 3.84 1d3bB1 GLY 24 HA3 0.02 0.19 0.80 -0.51 4.01 4.51 1d3bB1 ARG 25 H 0.07 -0.09 -0.14 -0.55 8.46 7.74 1d3bB1 ARG 25 HA -0.00 0.18 0.52 -0.75 4.34 4.28 1d3bB1 ARG 25 HB2 0.23 -0.12 0.08 -0.04 1.90 2.05 1d3bB1 ARG 25 HB3 -0.04 0.05 -0.02 -0.04 1.80 1.75 1d3bB1 ARG 25 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 1d3bB1 ARG 25 HG3 0.04 0.01 -0.07 -0.04 1.67 1.62 1d3bB1 ARG 25 HD2 0.16 -0.08 -0.01 -0.04 3.22 3.24 1d3bB1 ARG 25 HD3 0.19 0.02 -0.05 -0.04 3.22 3.34 1d3bB1 ILE 26 H -0.06 0.64 0.38 -0.55 8.25 8.66 1d3bB1 ILE 26 HA 0.08 0.20 0.88 -0.75 4.18 4.59 1d3bB1 ILE 26 HB 0.07 -0.06 0.23 -0.04 1.89 2.09 1d3bB1 ILE 26 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.30 1d3bB1 ILE 26 HG13 0.02 0.17 -0.23 -0.04 1.21 1.13 1d3bB1 ILE 26 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 1d3bB1 ILE 26 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 1d3bB1 PHE 27 H 0.29 0.83 0.32 -0.55 8.34 9.22 1d3bB1 PHE 27 HA 0.08 0.24 0.99 -0.75 4.62 5.17 1d3bB1 PHE 27 HB2 0.01 0.04 0.19 -0.04 3.15 3.35 1d3bB1 PHE 27 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.01 1d3bB1 PHE 27 HD2 0.02 0.10 -0.15 -0.04 7.28 7.20 1d3bB1 PHE 27 HE2 0.01 -0.03 -0.12 -0.04 7.38 7.19 1d3bB1 PHE 27 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 1d3bB1 ILE 28 H 0.16 0.71 0.36 -0.55 8.25 8.93 1d3bB1 ILE 28 HA 0.09 0.42 1.22 -0.75 4.18 5.16 1d3bB1 ILE 28 HB 0.21 -0.05 0.14 -0.04 1.89 2.15 1d3bB1 ILE 28 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 1d3bB1 ILE 28 HG13 0.07 -0.09 -0.38 -0.04 1.21 0.76 1d3bB1 ILE 28 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 1d3bB1 ILE 28 HD13 -0.24 -0.00 -0.08 -0.04 0.88 0.51 1d3bB1 GLY 29 H 0.09 0.52 0.31 -0.55 8.43 8.81 1d3bB1 GLY 29 HA2 0.10 0.32 0.53 -0.51 4.01 4.45 1d3bB1 GLY 29 HA3 0.11 -0.07 0.14 -0.51 4.01 3.69 1d3bB1 THR 30 H 0.10 0.84 0.22 -0.55 8.28 8.89 1d3bB1 THR 30 HA 0.14 0.22 0.66 -0.75 4.39 4.66 1d3bB1 THR 30 HB 0.08 -0.19 0.12 -0.04 4.32 4.29 1d3bB1 THR 30 HG23 0.08 0.02 -0.19 -0.04 1.22 1.09 1d3bB1 PHE 31 H 0.30 0.75 0.32 -0.55 8.34 9.15 1d3bB1 PHE 31 HA 0.07 0.09 0.63 -0.75 4.62 4.66 1d3bB1 PHE 31 HB2 0.05 -0.01 0.11 -0.04 3.15 3.26 1d3bB1 PHE 31 HB3 0.10 0.15 0.19 -0.04 3.06 3.46 1d3bB1 PHE 31 HD2 0.07 0.08 -0.09 -0.04 7.28 7.30 1d3bB1 PHE 31 HE2 0.01 0.06 -0.09 -0.04 7.38 7.32 1d3bB1 PHE 31 HZ -0.42 -0.05 -0.17 -0.04 7.32 6.64 1d3bB1 LYS 32 H 0.17 0.67 0.48 -0.55 8.42 9.19 1d3bB1 LYS 32 HA -0.05 0.14 1.03 -0.75 4.32 4.69 1d3bB1 LYS 32 HB2 0.06 -0.00 0.04 -0.04 1.87 1.93 1d3bB1 LYS 32 HB3 0.01 -0.03 0.04 -0.04 1.79 1.78 1d3bB1 LYS 32 HG2 0.06 0.04 -0.38 -0.04 1.46 1.15 1d3bB1 LYS 32 HG3 0.05 -0.07 -0.04 -0.04 1.46 1.35 1d3bB1 LYS 32 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1d3bB1 LYS 32 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 1d3bB1 LYS 32 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 1d3bB1 LYS 32 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1d3bB1 ALA 33 H 0.05 0.27 0.31 -0.55 8.40 8.48 1d3bB1 ALA 33 HA -0.06 0.12 0.54 -0.75 4.34 4.18 1d3bB1 ALA 33 HB3 0.00 0.03 -0.04 -0.04 1.41 1.35 1d3bB1 PHE 34 H -0.20 0.31 0.22 -0.55 8.34 8.12 1d3bB1 PHE 34 HA 0.14 0.38 0.70 -0.75 4.62 5.09 1d3bB1 PHE 34 HB2 0.21 -0.01 0.10 -0.04 3.15 3.41 1d3bB1 PHE 34 HB3 0.54 0.04 -0.17 -0.04 3.06 3.43 1d3bB1 PHE 34 HD2 -0.07 0.04 -0.23 -0.04 7.28 6.98 1d3bB1 PHE 34 HE2 -0.01 0.07 -0.21 -0.04 7.38 7.18 1d3bB1 PHE 34 HZ 0.02 -0.07 -0.09 -0.04 7.32 7.14 1d3bB1 ASP 35 H 0.29 0.25 0.19 -0.55 8.40 8.59 1d3bB1 ASP 35 HA -0.20 0.21 0.62 -0.75 4.63 4.50 1d3bB1 ASP 35 HB2 -0.05 -0.06 0.22 -0.04 2.71 2.78 1d3bB1 ASP 35 HB3 -0.04 0.19 -0.12 -0.04 2.70 2.69 1d3bB1 LYS 36 H -0.13 0.18 0.18 -0.55 8.42 8.09 1d3bB1 LYS 36 HA 0.01 0.22 0.39 -0.75 4.32 4.18 1d3bB1 LYS 36 HB2 -0.16 0.07 0.07 -0.04 1.87 1.81 1d3bB1 LYS 36 HB3 -0.10 0.04 0.13 -0.04 1.79 1.82 1d3bB1 LYS 36 HG2 -0.34 -0.11 0.16 -0.04 1.46 1.13 1d3bB1 LYS 36 HG3 -0.89 0.02 -0.02 -0.04 1.46 0.52 1d3bB1 LYS 36 HD2 -0.14 0.04 0.02 -0.04 1.69 1.58 1d3bB1 LYS 36 HD3 -0.12 0.01 0.05 -0.04 1.68 1.59 1d3bB1 LYS 36 HE2 -0.09 -0.03 0.03 -0.04 2.99 2.87 1d3bB1 LYS 36 HE3 -0.12 0.01 0.00 -0.04 2.99 2.84 1d3bB1 HIS 37 H -0.19 -0.01 -0.17 -0.55 8.41 7.49 1d3bB1 HIS 37 HA 0.03 0.21 0.51 -0.75 4.63 4.63 1d3bB1 HIS 37 HB2 0.02 -0.12 0.00 -0.04 3.26 3.13 1d3bB1 HIS 37 HB3 0.02 0.03 0.07 -0.04 3.20 3.27 1d3bB1 HIS 37 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1d3bB1 HIS 37 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 1d3bB1 MET 38 H 0.12 0.20 -0.46 -0.55 8.47 7.79 1d3bB1 MET 38 HA 0.16 0.10 0.25 -0.75 4.52 4.28 1d3bB1 MET 38 HB2 0.06 0.31 0.56 -0.04 2.15 3.04 1d3bB1 MET 38 HB3 0.03 -0.05 0.19 -0.04 2.03 2.16 1d3bB1 MET 38 HG2 0.06 0.02 -0.61 -0.04 2.63 2.06 1d3bB1 MET 38 HG3 0.03 0.04 -0.10 -0.04 2.56 2.49 1d3bB1 MET 38 HE3 -0.04 -0.01 -0.07 -0.04 2.10 1.94 1d3bB1 ASN 39 H 0.14 -0.10 -0.12 -0.55 8.53 7.90 1d3bB1 ASN 39 HA 0.05 0.15 0.68 -0.75 4.76 4.88 1d3bB1 ASN 39 HB2 0.09 -0.05 0.01 -0.04 2.88 2.89 1d3bB1 ASN 39 HB3 0.05 0.10 -0.05 -0.04 2.79 2.85 1d3bB1 ASN 39 HD21 0.05 0.04 -0.02 -0.04 7.03 7.07 1d3bB1 ASN 39 HD22 0.13 0.01 -0.02 -0.04 7.74 7.82 1d3bB1 LEU 40 H 0.04 0.58 0.30 -0.55 8.37 8.75 1d3bB1 LEU 40 HA 0.25 0.32 1.13 -0.75 4.35 5.30 1d3bB1 LEU 40 HB2 0.06 -0.10 -0.09 -0.04 1.64 1.46 1d3bB1 LEU 40 HB3 0.25 0.05 0.03 -0.04 1.64 1.93 1d3bB1 LEU 40 HG 0.01 0.14 -0.10 -0.04 1.64 1.66 1d3bB1 LEU 40 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 1d3bB1 LEU 40 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.70 1d3bB1 ILE 41 H 0.25 0.60 0.28 -0.55 8.25 8.84 1d3bB1 ILE 41 HA 0.08 0.28 0.97 -0.75 4.18 4.76 1d3bB1 ILE 41 HB 0.08 -0.11 0.12 -0.04 1.89 1.94 1d3bB1 ILE 41 HG12 0.07 -0.03 -0.29 -0.04 1.49 1.19 1d3bB1 ILE 41 HG13 0.03 0.01 -0.11 -0.04 1.21 1.10 1d3bB1 ILE 41 HG23 0.05 0.00 -0.17 -0.04 0.93 0.78 1d3bB1 ILE 41 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 1d3bB1 LEU 42 H 0.08 0.84 0.25 -0.55 8.37 9.00 1d3bB1 LEU 42 HA 0.16 0.30 0.86 -0.75 4.35 4.92 1d3bB1 LEU 42 HB2 0.09 -0.04 0.06 -0.04 1.64 1.71 1d3bB1 LEU 42 HB3 0.12 0.00 -0.16 -0.04 1.64 1.56 1d3bB1 LEU 42 HG 0.10 -0.09 -0.43 -0.04 1.64 1.18 1d3bB1 LEU 42 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 1d3bB1 LEU 42 HD23 0.09 0.02 -0.23 -0.04 0.89 0.72 1d3bB1 CYS 43 H 0.10 0.79 0.28 -0.55 8.50 9.12 1d3bB1 CYS 43 HA 0.06 0.04 0.79 -0.75 4.58 4.73 1d3bB1 CYS 43 HB2 0.05 -0.04 0.10 -0.04 2.97 3.03 1d3bB1 CYS 43 HB3 0.06 0.04 0.08 -0.04 2.97 3.12 1d3bB1 ASP 44 H 0.05 0.06 0.03 -0.55 8.40 7.99 1d3bB1 ASP 44 HA 0.04 -0.04 0.36 -0.75 4.63 4.23 1d3bB1 ASP 44 HB2 0.05 0.08 0.00 -0.04 2.71 2.81 1d3bB1 ASP 44 HB3 0.04 0.02 0.17 -0.04 2.70 2.90 1d3bB1 CYS 45 H 0.06 0.53 0.15 -0.55 8.50 8.69 1d3bB1 CYS 45 HA 0.10 0.46 1.03 -0.75 4.58 5.41 1d3bB1 CYS 45 HB2 0.11 0.05 -0.19 -0.04 2.97 2.90 1d3bB1 CYS 45 HB3 0.11 -0.06 0.06 -0.04 2.97 3.04 1d3bB1 ASP 46 H 0.10 0.73 0.47 -0.55 8.40 9.14 1d3bB1 ASP 46 HA -0.07 0.07 1.19 -0.75 4.63 5.07 1d3bB1 ASP 46 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1d3bB1 ASP 46 HB3 -0.37 0.05 0.06 -0.04 2.70 2.40 1d3bB1 GLU 47 H -0.29 0.61 0.40 -0.55 8.60 8.77 1d3bB1 GLU 47 HA -0.55 0.32 1.17 -0.75 4.29 4.48 1d3bB1 GLU 47 HB2 -0.70 -0.03 -0.02 -0.04 2.09 1.30 1d3bB1 GLU 47 HB3 -0.32 -0.06 0.09 -0.04 1.99 1.65 1d3bB1 GLU 47 HG2 -0.42 0.12 -0.25 -0.04 2.34 1.74 1d3bB1 GLU 47 HG3 -1.36 -0.04 -0.12 -0.04 2.34 0.78 1d3bB1 PHE 48 H -0.06 0.75 0.42 -0.55 8.34 8.90 1d3bB1 PHE 48 HA -0.10 0.34 1.21 -0.75 4.62 5.32 1d3bB1 PHE 48 HB2 -0.09 -0.02 0.16 -0.04 3.15 3.16 1d3bB1 PHE 48 HB3 -0.06 0.01 0.03 -0.04 3.06 3.00 1d3bB1 PHE 48 HD2 -0.07 0.06 -0.10 -0.04 7.28 7.14 1d3bB1 PHE 48 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.23 1d3bB1 PHE 48 HZ -0.02 -0.00 -0.07 -0.04 7.32 7.18 1d3bB1 ARG 49 H 0.00 0.63 0.40 -0.55 8.46 8.94 1d3bB1 ARG 49 HA 0.01 0.25 0.94 -0.75 4.34 4.78 1d3bB1 ARG 49 HB2 -0.01 0.04 -0.18 -0.04 1.90 1.71 1d3bB1 ARG 49 HB3 -0.01 0.02 0.05 -0.04 1.80 1.81 1d3bB1 ARG 49 HG2 -0.07 -0.00 -0.17 -0.04 1.67 1.38 1d3bB1 ARG 49 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.49 1d3bB1 ARG 49 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.00 1d3bB1 ARG 49 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.02 1d3bB1 LYS 50 H 0.01 0.29 0.10 -0.55 8.42 8.28 1d3bB1 LYS 50 HA 0.02 0.25 0.96 -0.75 4.32 4.79 1d3bB1 LYS 50 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1d3bB1 LYS 50 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 1d3bB1 LYS 50 HG2 0.01 0.02 -0.09 -0.04 1.46 1.37 1d3bB1 LYS 50 HG3 0.03 -0.10 -0.35 -0.04 1.46 1.00 1d3bB1 LYS 50 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 1d3bB1 LYS 50 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 1d3bB1 LYS 50 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1d3bB1 LYS 50 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1d3bB1 ILE 51 H 0.01 0.84 0.33 -0.55 8.25 8.87 1d3bB1 ILE 51 HA 0.00 0.16 0.97 -0.75 4.18 4.56 1d3bB1 ILE 51 HB 0.00 -0.01 -0.00 -0.04 1.89 1.84 1d3bB1 ILE 51 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 1d3bB1 ILE 51 HG13 0.00 -0.08 -0.66 -0.04 1.21 0.43 1d3bB1 ILE 51 HG23 0.00 -0.01 -0.27 -0.04 0.93 0.62 1d3bB1 ILE 51 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 1d3bB1 LYS 52 H 0.00 0.22 0.10 -0.55 8.42 8.18 1d3bB1 LYS 52 HA 0.00 0.15 0.81 -0.75 4.32 4.52 1d3bB1 LYS 52 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 1d3bB1 LYS 52 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 1d3bB1 LYS 52 HG2 0.00 0.21 -0.21 -0.04 1.46 1.41 1d3bB1 LYS 52 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.40 1d3bB1 LYS 52 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1d3bB1 LYS 52 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.58 1d3bB1 LYS 52 HE2 0.00 0.07 -0.05 -0.04 2.99 2.96 1d3bB1 LYS 52 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1d3bB1 PRO 53 HA 0.00 -0.02 0.35 -0.51 4.44 4.27 1d3bB1 PRO 53 HB2 0.00 0.17 -0.10 -0.04 2.28 2.31 1d3bB1 PRO 53 HB3 0.00 -0.08 0.04 -0.04 2.02 1.94 1d3bB1 PRO 53 HG2 0.00 0.07 -0.22 -0.04 2.03 1.84 1d3bB1 PRO 53 HG3 0.00 -0.01 -0.07 -0.04 2.03 1.91 1d3bB1 PRO 53 HD2 0.00 0.16 -0.16 -0.04 3.68 3.65 1d3bB1 PRO 53 HD3 0.00 0.27 0.12 -0.04 3.65 4.00 1d3bB1 LYS 54 H 0.00 0.06 0.14 -0.55 8.42 8.07 1d3bB1 LYS 54 HA 0.00 0.13 0.39 -0.75 4.32 4.09 1d3bB1 LYS 54 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 1d3bB1 LYS 54 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1d3bB1 LYS 54 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1d3bB1 LYS 54 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1d3bB1 LYS 54 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 1d3bB1 LYS 54 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1d3bB1 LYS 54 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1d3bB1 LYS 54 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1d3bB1 ASN 55 H 0.00 -0.00 -0.11 -0.55 8.53 7.87 1d3bB1 ASN 55 HA 0.00 0.04 0.48 -0.75 4.76 4.52 1d3bB1 ASN 55 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 1d3bB1 ASN 55 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 1d3bB1 ASN 55 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 1d3bB1 ASN 55 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1d3bB1 SER 56 H 0.00 0.12 0.21 -0.55 8.46 8.24 1d3bB1 SER 56 HA 0.00 0.24 0.36 -0.75 4.49 4.34 1d3bB1 SER 56 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 1d3bB1 SER 56 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 1d3bB1 LYS 57 H -0.00 -0.02 -0.31 -0.55 8.42 7.54 1d3bB1 LYS 57 HA -0.00 0.14 0.57 -0.75 4.32 4.28 1d3bB1 LYS 57 HB2 -0.00 -0.04 -0.04 -0.04 1.87 1.75 1d3bB1 LYS 57 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 1d3bB1 LYS 57 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 1d3bB1 LYS 57 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.32 1d3bB1 LYS 57 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1d3bB1 LYS 57 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1d3bB1 LYS 57 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1d3bB1 LYS 57 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1d3bB1 GLN 58 H 0.00 0.35 -0.37 -0.55 8.47 7.91 1d3bB1 GLN 58 HA 0.00 0.08 0.78 -0.75 4.36 4.47 1d3bB1 GLN 58 HB2 0.00 0.11 0.03 -0.04 2.15 2.25 1d3bB1 GLN 58 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1d3bB1 GLN 58 HG2 0.00 -0.15 -0.18 -0.04 2.40 2.03 1d3bB1 GLN 58 HG3 -0.00 -0.05 -0.03 -0.04 2.39 2.27 1d3bB1 GLN 58 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 1d3bB1 GLN 58 HE22 -0.00 -0.08 -0.14 -0.04 7.69 7.42 1d3bB1 ALA 59 H 0.00 0.06 0.12 -0.55 8.40 8.04 1d3bB1 ALA 59 HA 0.00 0.17 0.71 -0.75 4.34 4.47 1d3bB1 ALA 59 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1d3bB1 GLU 60 H 0.00 0.05 0.18 -0.55 8.60 8.28 1d3bB1 GLU 60 HA 0.00 0.18 0.58 -0.75 4.29 4.30 1d3bB1 GLU 60 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1d3bB1 GLU 60 HB3 0.00 -0.07 0.11 -0.04 1.99 2.00 1d3bB1 GLU 60 HG2 0.00 -0.00 -0.21 -0.04 2.34 2.09 1d3bB1 GLU 60 HG3 0.00 0.04 -0.17 -0.04 2.34 2.17 1d3bB1 ARG 61 H 0.00 0.71 0.47 -0.55 8.46 9.09 1d3bB1 ARG 61 HA 0.01 0.17 0.91 -0.75 4.34 4.67 1d3bB1 ARG 61 HB2 0.00 -0.07 0.16 -0.04 1.90 1.96 1d3bB1 ARG 61 HB3 0.00 0.12 -0.04 -0.04 1.80 1.84 1d3bB1 ARG 61 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 1d3bB1 ARG 61 HG3 0.00 -0.07 -0.25 -0.04 1.67 1.32 1d3bB1 ARG 61 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1d3bB1 ARG 61 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1d3bB1 GLU 62 H 0.01 0.20 0.22 -0.55 8.60 8.49 1d3bB1 GLU 62 HA 0.02 0.35 1.25 -0.75 4.29 5.16 1d3bB1 GLU 62 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 1d3bB1 GLU 62 HB3 0.05 -0.02 -0.08 -0.04 1.99 1.90 1d3bB1 GLU 62 HG2 0.11 0.06 0.01 -0.04 2.34 2.48 1d3bB1 GLU 62 HG3 0.04 0.00 -0.05 -0.04 2.34 2.29 1d3bB1 GLU 63 H 0.01 0.62 0.41 -0.55 8.60 9.09 1d3bB1 GLU 63 HA -0.03 0.21 1.08 -0.75 4.29 4.80 1d3bB1 GLU 63 HB2 -0.04 -0.07 0.03 -0.04 2.09 1.97 1d3bB1 GLU 63 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.92 1d3bB1 GLU 63 HG2 -0.02 0.09 -0.12 -0.04 2.34 2.25 1d3bB1 GLU 63 HG3 -0.01 -0.05 -0.32 -0.04 2.34 1.92 1d3bB1 LYS 64 H -0.10 0.26 0.21 -0.55 8.42 8.23 1d3bB1 LYS 64 HA -0.48 0.41 1.14 -0.75 4.32 4.64 1d3bB1 LYS 64 HB2 -0.32 0.01 -0.06 -0.04 1.87 1.46 1d3bB1 LYS 64 HB3 -0.17 -0.03 0.07 -0.04 1.79 1.62 1d3bB1 LYS 64 HG2 -0.36 -0.05 -0.40 -0.04 1.46 0.61 1d3bB1 LYS 64 HG3 -1.15 0.05 -0.06 -0.04 1.46 0.25 1d3bB1 LYS 64 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.56 1d3bB1 LYS 64 HD3 -0.09 -0.02 -0.08 -0.04 1.68 1.44 1d3bB1 LYS 64 HE2 -0.14 -0.04 -0.15 -0.04 2.99 2.62 1d3bB1 LYS 64 HE3 -0.06 0.03 -0.09 -0.04 2.99 2.82 1d3bB1 ARG 65 H -0.36 0.64 0.35 -0.55 8.46 8.54 1d3bB1 ARG 65 HA -0.12 0.18 0.98 -0.75 4.34 4.63 1d3bB1 ARG 65 HB2 -0.13 -0.08 0.08 -0.04 1.90 1.72 1d3bB1 ARG 65 HB3 -0.07 0.09 -0.03 -0.04 1.80 1.74 1d3bB1 ARG 65 HG2 -0.08 0.08 -0.11 -0.04 1.67 1.52 1d3bB1 ARG 65 HG3 -0.12 -0.03 -0.25 -0.04 1.67 1.23 1d3bB1 ARG 65 HD2 -0.04 0.04 -0.04 -0.04 3.22 3.14 1d3bB1 ARG 65 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1d3bB1 VAL 66 H -0.08 0.19 0.13 -0.55 8.24 7.92 1d3bB1 VAL 66 HA -0.07 0.08 0.69 -0.75 4.13 4.07 1d3bB1 VAL 66 HB -0.04 -0.00 0.16 -0.04 2.12 2.20 1d3bB1 VAL 66 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1d3bB1 VAL 66 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 1d3bB1 LEU 67 H -0.01 0.57 0.39 -0.55 8.37 8.78 1d3bB1 LEU 67 HA 0.01 0.18 0.96 -0.75 4.35 4.74 1d3bB1 LEU 67 HB2 0.07 0.08 0.02 -0.04 1.64 1.77 1d3bB1 LEU 67 HB3 0.07 -0.04 -0.11 -0.04 1.64 1.52 1d3bB1 LEU 67 HG -0.01 0.04 -0.20 -0.04 1.64 1.43 1d3bB1 LEU 67 HD13 0.22 -0.01 -0.20 -0.04 0.93 0.89 1d3bB1 LEU 67 HD23 0.02 0.02 -0.20 -0.04 0.89 0.68 1d3bB1 GLY 68 H 0.04 0.50 0.28 -0.55 8.43 8.71 1d3bB1 GLY 68 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 1d3bB1 GLY 68 HA3 0.03 0.21 0.92 -0.51 4.01 4.66 1d3bB1 LEU 69 H 0.03 0.22 0.14 -0.55 8.37 8.21 1d3bB1 LEU 69 HA 0.05 0.13 0.77 -0.75 4.35 4.54 1d3bB1 LEU 69 HB2 0.03 -0.05 0.12 -0.04 1.64 1.71 1d3bB1 LEU 69 HB3 0.03 0.03 0.20 -0.04 1.64 1.86 1d3bB1 LEU 69 HG 0.03 0.02 -0.19 -0.04 1.64 1.45 1d3bB1 LEU 69 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 1d3bB1 LEU 69 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1d3bB1 VAL 70 H 0.06 0.74 0.32 -0.55 8.24 8.81 1d3bB1 VAL 70 HA 0.03 0.14 0.91 -0.75 4.13 4.46 1d3bB1 VAL 70 HB 0.08 0.07 0.09 -0.04 2.12 2.32 1d3bB1 VAL 70 HG13 -0.00 -0.02 -0.36 -0.04 0.97 0.55 1d3bB1 VAL 70 HG23 0.11 0.02 -0.33 -0.04 0.95 0.70 1d3bB1 LEU 71 H 0.01 0.23 0.09 -0.55 8.37 8.15 1d3bB1 LEU 71 HA 0.02 0.37 0.94 -0.75 4.35 4.92 1d3bB1 LEU 71 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.59 1d3bB1 LEU 71 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 1d3bB1 LEU 71 HG 0.03 0.05 -0.14 -0.04 1.64 1.53 1d3bB1 LEU 71 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1d3bB1 LEU 71 HD23 0.00 0.00 -0.33 -0.04 0.89 0.53 1d3bB1 LEU 72 H -0.02 0.72 0.20 -0.55 8.37 8.72 1d3bB1 LEU 72 HA -0.18 0.10 0.73 -0.75 4.35 4.24 1d3bB1 LEU 72 HB2 -0.21 0.01 -0.10 -0.04 1.64 1.30 1d3bB1 LEU 72 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.53 1d3bB1 LEU 72 HG -0.22 0.08 -0.26 -0.04 1.64 1.20 1d3bB1 LEU 72 HD13 -0.80 -0.02 -0.03 -0.04 0.93 0.03 1d3bB1 LEU 72 HD23 -0.28 0.01 -0.11 -0.04 0.89 0.46 1d3bB1 ARG 73 H -0.10 0.16 0.11 -0.55 8.46 8.08 1d3bB1 ARG 73 HA -0.02 0.03 0.48 -0.75 4.34 4.08 1d3bB1 ARG 73 HB2 -0.05 0.01 0.14 -0.04 1.90 1.96 1d3bB1 ARG 73 HB3 -0.03 -0.07 -0.00 -0.04 1.80 1.65 1d3bB1 ARG 73 HG2 -0.03 0.02 -0.07 -0.04 1.67 1.55 1d3bB1 ARG 73 HG3 -0.03 0.06 0.02 -0.04 1.67 1.68 1d3bB1 ARG 73 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.19 1d3bB1 ARG 73 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1d3bB1 GLY 74 H 0.02 0.05 -0.02 -0.55 8.43 7.93 1d3bB1 GLY 74 HA2 -0.00 0.16 0.28 -0.51 4.01 3.93 1d3bB1 GLY 74 HA3 0.04 0.21 0.02 -0.51 4.01 3.77 1d3bB1 GLU 75 H -0.00 -0.02 -0.23 -0.55 8.60 7.81 1d3bB1 GLU 75 HA 0.01 0.13 0.29 -0.75 4.29 3.97 1d3bB1 GLU 75 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1d3bB1 GLU 75 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.87 1d3bB1 GLU 75 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.25 1d3bB1 GLU 75 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1d3bB1 ASN 76 H -0.02 0.14 -0.33 -0.55 8.53 7.77 1d3bB1 ASN 76 HA -0.00 0.17 0.76 -0.75 4.76 4.94 1d3bB1 ASN 76 HB2 -0.03 0.09 -0.01 -0.04 2.88 2.88 1d3bB1 ASN 76 HB3 0.00 -0.14 0.12 -0.04 2.79 2.73 1d3bB1 ASN 76 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1d3bB1 ASN 76 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 1d3bB1 LEU 77 H -0.02 0.29 -0.26 -0.55 8.37 7.84 1d3bB1 LEU 77 HA -0.01 -0.03 0.50 -0.75 4.35 4.06 1d3bB1 LEU 77 HB2 -0.05 -0.06 -0.02 -0.04 1.64 1.48 1d3bB1 LEU 77 HB3 -0.02 0.18 0.18 -0.04 1.64 1.94 1d3bB1 LEU 77 HG -0.04 0.01 -0.31 -0.04 1.64 1.26 1d3bB1 LEU 77 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 1d3bB1 LEU 77 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1d3bB1 VAL 78 H -0.00 0.55 0.43 -0.55 8.24 8.67 1d3bB1 VAL 78 HA -0.01 0.15 0.84 -0.75 4.13 4.36 1d3bB1 VAL 78 HB 0.00 0.05 -0.03 -0.04 2.12 2.10 1d3bB1 VAL 78 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 1d3bB1 VAL 78 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 1d3bB1 SER 79 H -0.02 0.37 0.32 -0.55 8.46 8.58 1d3bB1 SER 79 HA -0.04 0.13 0.66 -0.75 4.49 4.48 1d3bB1 SER 79 HB2 -0.02 0.13 -0.18 -0.04 3.95 3.84 1d3bB1 SER 79 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.80 1d3bB1 MET 80 H -0.08 0.27 0.16 -0.55 8.47 8.27 1d3bB1 MET 80 HA -0.11 0.36 1.02 -0.75 4.52 5.04 1d3bB1 MET 80 HB2 -0.16 -0.04 -0.02 -0.04 2.15 1.89 1d3bB1 MET 80 HB3 -0.26 0.01 -0.07 -0.04 2.03 1.67 1d3bB1 MET 80 HG2 -0.23 0.02 -0.00 -0.04 2.63 2.38 1d3bB1 MET 80 HG3 -0.14 0.05 -0.15 -0.04 2.56 2.27 1d3bB1 MET 80 HE3 -0.87 -0.01 -0.11 -0.04 2.10 1.08 1d3bB1 THR 81 H -0.10 0.57 0.35 -0.55 8.28 8.55 1d3bB1 THR 81 HA -0.11 0.19 0.98 -0.75 4.39 4.69 1d3bB1 THR 81 HB -0.05 0.05 0.13 -0.04 4.32 4.41 1d3bB1 THR 81 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1d3bB1 VAL 82 H -0.07 0.14 0.16 -0.55 8.24 7.92 1d3bB1 VAL 82 HA -0.06 0.12 0.70 -0.75 4.13 4.14 1d3bB1 VAL 82 HB 0.00 -0.02 0.14 -0.04 2.12 2.19 1d3bB1 VAL 82 HG13 0.12 0.02 -0.12 -0.04 0.97 0.95 1d3bB1 VAL 82 HG23 -0.08 0.00 0.01 -0.04 0.95 0.84 1d3bB1 GLU 83 H 0.04 0.63 0.42 -0.55 8.60 9.15 1d3bB1 GLU 83 HA -0.00 0.17 0.93 -0.75 4.29 4.64 1d3bB1 GLU 83 HB2 0.01 -0.05 -0.22 -0.04 2.09 1.80 1d3bB1 GLU 83 HB3 0.01 0.01 -0.19 -0.04 1.99 1.79 1d3bB1 GLU 83 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 1d3bB1 GLU 83 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.09 1d3bB1 GLY 84 H 0.11 0.44 0.28 -0.55 8.43 8.71 1d3bB1 GLY 84 HA2 0.07 0.05 0.39 -0.51 4.01 4.01 1d3bB1 GLY 84 HA3 0.05 0.06 0.36 -0.51 4.01 3.97 1d3bB1 PRO 85 HA -0.28 0.08 0.48 -0.51 4.44 4.21 1d3bB1 PRO 85 HB2 -0.15 0.16 0.07 -0.04 2.28 2.32 1d3bB1 PRO 85 HB3 -0.07 -0.02 0.13 -0.04 2.02 2.02 1d3bB1 PRO 85 HG2 -0.03 0.05 -0.03 -0.04 2.03 1.98 1d3bB1 PRO 85 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 1d3bB1 PRO 85 HD2 0.02 0.10 0.21 -0.04 3.68 3.98 1d3bB1 PRO 85 HD3 0.05 0.11 0.15 -0.04 3.65 3.91 1d3bB1 PRO 86 HA -0.07 0.17 0.58 -0.51 4.44 4.61 1d3bB1 PRO 86 HB2 -0.12 -0.04 -0.02 -0.04 2.28 2.05 1d3bB1 PRO 86 HB3 -0.10 0.30 -0.00 -0.04 2.02 2.17 1d3bB1 PRO 86 HG2 -0.31 -0.01 0.05 -0.04 2.03 1.72 1d3bB1 PRO 86 HG3 -0.57 0.09 -0.05 -0.04 2.03 1.45 1d3bB1 PRO 86 HD2 -0.43 0.06 0.21 -0.04 3.68 3.48 1d3bB1 PRO 86 HD3 -1.53 0.08 0.24 -0.04 3.65 2.40 1d3bB1 PRO 87 HA -0.02 0.12 0.24 -0.51 4.44 4.27 1d3bB1 PRO 87 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 1d3bB1 PRO 87 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1d3bB1 PRO 87 HG2 0.02 -0.02 0.04 -0.04 2.03 2.04 1d3bB1 PRO 87 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1d3bB1 PRO 87 HD2 0.00 0.15 0.18 -0.04 3.68 3.96 1d3bB1 PRO 87 HD3 0.01 0.15 0.23 -0.04 3.65 3.99