============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 14 1.040 -5.433 2.562 -10.931 -99.200 -91.000 TRP6 14 1.020 -3.939 4.197 -10.083 -99.200 -91.000 PHE 15 1.000 -5.520 6.497 -5.881 -99.200 -91.000 PHE 16 1.000 -8.039 -2.364 -3.000 -99.200 -91.000 PHE 38 1.000 -1.643 -0.633 -12.179 -99.200 -91.000 PHE 50 1.000 -1.640 7.032 -1.933 -99.200 -91.000 HIS 66 0.900 5.731 -5.881 -1.733 -99.200 -91.000 TYR 67 0.840 7.487 -1.793 -8.024 -99.200 -91.000 TYR 77 0.840 1.786 9.782 -4.932 -99.200 -91.000 TYR 78 0.840 11.353 9.661 -3.964 -99.200 -91.000 PHE 85 1.000 6.070 10.072 -13.830 -99.200 -91.000 HIS 94 0.900 7.460 6.413 -17.975 -99.200 -91.000 TYR 95 0.840 6.191 3.434 -14.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bljA9 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 1bljA9 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.65 1bljA9 SER 2 H 0.00 0.25 0.17 -0.55 8.46 8.34 1bljA9 SER 2 HA 0.00 0.10 0.49 -0.75 4.49 4.33 1bljA9 SER 2 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.80 1bljA9 SER 2 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1bljA9 VAL 3 H 0.00 0.18 0.07 -0.55 8.24 7.94 1bljA9 VAL 3 HA 0.00 0.21 0.79 -0.75 4.13 4.38 1bljA9 VAL 3 HB 0.00 0.02 0.17 -0.04 2.12 2.27 1bljA9 VAL 3 HG13 0.00 0.01 -0.08 -0.04 0.97 0.85 1bljA9 VAL 3 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1bljA9 ALA 4 H 0.00 0.09 -0.44 -0.55 8.40 7.50 1bljA9 ALA 4 HA 0.00 0.14 0.54 -0.75 4.34 4.26 1bljA9 ALA 4 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1bljA9 PRO 5 HA 0.00 0.04 0.49 -0.51 4.44 4.46 1bljA9 PRO 5 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 1bljA9 PRO 5 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1bljA9 PRO 5 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 1bljA9 PRO 5 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1bljA9 PRO 5 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 1bljA9 PRO 5 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 1bljA9 VAL 6 H 0.00 0.23 0.24 -0.55 8.24 8.16 1bljA9 VAL 6 HA 0.00 0.19 0.62 -0.75 4.13 4.19 1bljA9 VAL 6 HB 0.00 0.10 -0.25 -0.04 2.12 1.93 1bljA9 VAL 6 HG13 0.00 0.03 -0.04 -0.04 0.97 0.92 1bljA9 VAL 6 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 1bljA9 GLU 7 H 0.01 0.20 0.04 -0.55 8.60 8.31 1bljA9 GLU 7 HA 0.01 0.01 0.37 -0.75 4.29 3.92 1bljA9 GLU 7 HB2 0.01 0.03 -0.11 -0.04 2.09 1.97 1bljA9 GLU 7 HB3 0.00 0.11 0.29 -0.04 1.99 2.35 1bljA9 GLU 7 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 1bljA9 GLU 7 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1bljA9 THR 8 H 0.00 0.35 0.24 -0.55 8.28 8.33 1bljA9 THR 8 HA 0.00 -0.03 0.34 -0.75 4.39 3.95 1bljA9 THR 8 HB 0.00 0.02 0.01 -0.04 4.32 4.31 1bljA9 THR 8 HG23 0.01 0.02 -0.47 -0.04 1.22 0.74 1bljA9 LEU 9 H 0.01 -0.01 -0.06 -0.55 8.37 7.75 1bljA9 LEU 9 HA 0.01 -0.06 0.29 -0.75 4.35 3.84 1bljA9 LEU 9 HB2 0.01 -0.09 -0.15 -0.04 1.64 1.36 1bljA9 LEU 9 HB3 0.01 0.24 0.29 -0.04 1.64 2.14 1bljA9 LEU 9 HG 0.01 0.08 0.07 -0.04 1.64 1.76 1bljA9 LEU 9 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1bljA9 LEU 9 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 1bljA9 GLU 10 H 0.01 -0.12 -0.16 -0.55 8.60 7.78 1bljA9 GLU 10 HA 0.01 0.24 0.48 -0.75 4.29 4.28 1bljA9 GLU 10 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 1bljA9 GLU 10 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.06 1bljA9 GLU 10 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 1bljA9 GLU 10 HG3 0.01 0.10 0.07 -0.04 2.34 2.48 1bljA9 VAL 11 H -0.02 0.11 0.12 -0.55 8.24 7.90 1bljA9 VAL 11 HA -0.09 0.00 0.32 -0.75 4.13 3.60 1bljA9 VAL 11 HB -0.03 0.02 0.16 -0.04 2.12 2.23 1bljA9 VAL 11 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 1bljA9 VAL 11 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 1bljA9 GLU 12 H 0.01 -0.04 -0.78 -0.55 8.60 7.25 1bljA9 GLU 12 HA 0.15 0.13 0.43 -0.75 4.29 4.24 1bljA9 GLU 12 HB2 0.05 -0.04 -0.03 -0.04 2.09 2.02 1bljA9 GLU 12 HB3 0.15 -0.04 0.04 -0.04 1.99 2.10 1bljA9 GLU 12 HG2 0.13 -0.04 0.00 -0.04 2.34 2.39 1bljA9 GLU 12 HG3 0.06 0.26 0.03 -0.04 2.34 2.65 1bljA9 LYS 13 H -0.00 0.13 0.02 -0.55 8.42 8.02 1bljA9 LYS 13 HA -0.93 -0.03 0.35 -0.75 4.32 2.95 1bljA9 LYS 13 HB2 -0.10 0.02 -0.08 -0.04 1.87 1.68 1bljA9 LYS 13 HB3 -0.17 0.18 0.02 -0.04 1.79 1.79 1bljA9 LYS 13 HG2 0.01 -0.19 -0.29 -0.04 1.46 0.94 1bljA9 LYS 13 HG3 -0.02 0.05 -0.64 -0.04 1.46 0.81 1bljA9 LYS 13 HD2 0.02 0.06 -0.09 -0.04 1.69 1.63 1bljA9 LYS 13 HD3 0.06 -0.12 0.03 -0.04 1.68 1.61 1bljA9 LYS 13 HE2 0.08 0.10 0.11 -0.04 2.99 3.24 1bljA9 LYS 13 HE3 0.19 -0.08 0.01 -0.04 2.99 3.06 1bljA9 TRP 14 H 0.01 0.38 0.19 -0.55 7.97 8.01 1bljA9 TRP 14 HA -0.14 0.17 0.20 -0.75 4.62 4.09 1bljA9 TRP 14 HB2 0.19 -0.04 0.00 -0.04 3.23 3.34 1bljA9 TRP 14 HB3 -0.49 -0.04 0.10 -0.04 3.23 2.76 1bljA9 TRP 14 HD1 -0.14 0.02 -0.01 -0.04 7.22 7.05 1bljA9 TRP 14 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.05 1bljA9 TRP 14 HE3 0.38 0.01 -0.24 -0.04 7.59 7.69 1bljA9 TRP 14 HZ2 -0.11 -0.05 -0.10 -0.04 7.44 7.13 1bljA9 TRP 14 HZ3 0.27 -0.03 -0.09 -0.04 7.13 7.24 1bljA9 TRP 14 HH2 -0.13 -0.22 -0.19 -0.04 7.19 6.61 1bljA9 PHE 15 H -0.17 0.21 -0.46 -0.55 8.34 7.36 1bljA9 PHE 15 HA -0.10 0.17 0.81 -0.75 4.62 4.75 1bljA9 PHE 15 HB2 -1.40 -0.09 -0.10 -0.04 3.15 1.52 1bljA9 PHE 15 HB3 -0.46 0.14 0.15 -0.04 3.06 2.85 1bljA9 PHE 15 HD2 -0.26 0.03 -0.04 -0.04 7.28 6.97 1bljA9 PHE 15 HE2 0.07 -0.05 0.00 -0.04 7.38 7.36 1bljA9 PHE 15 HZ 0.04 -0.03 0.01 -0.04 7.32 7.30 1bljA9 PHE 16 H 0.02 0.16 -0.12 -0.55 8.34 7.85 1bljA9 PHE 16 HA -0.11 0.16 0.68 -0.75 4.62 4.61 1bljA9 PHE 16 HB2 -0.04 -0.03 -0.05 -0.04 3.15 2.99 1bljA9 PHE 16 HB3 -0.08 -0.15 -0.07 -0.04 3.06 2.71 1bljA9 PHE 16 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 1bljA9 PHE 16 HE2 0.01 -0.02 0.04 -0.04 7.38 7.36 1bljA9 PHE 16 HZ 0.01 0.07 0.04 -0.04 7.32 7.39 1bljA9 ARG 17 H -0.07 0.11 0.08 -0.55 8.46 8.03 1bljA9 ARG 17 HA -0.25 0.17 0.54 -0.75 4.34 4.04 1bljA9 ARG 17 HB2 -0.13 -0.08 0.17 -0.04 1.90 1.82 1bljA9 ARG 17 HB3 -0.12 0.06 0.03 -0.04 1.80 1.73 1bljA9 ARG 17 HG2 -0.10 0.05 0.03 -0.04 1.67 1.60 1bljA9 ARG 17 HG3 -0.08 0.02 0.04 -0.04 1.67 1.61 1bljA9 ARG 17 HD2 -0.06 0.01 0.00 -0.04 3.22 3.14 1bljA9 ARG 17 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 1bljA9 THR 18 H -0.12 0.12 -0.05 -0.55 8.28 7.68 1bljA9 THR 18 HA -0.09 0.01 0.55 -0.75 4.39 4.10 1bljA9 THR 18 HB -0.14 0.07 0.14 -0.04 4.32 4.35 1bljA9 THR 18 HG23 -0.11 -0.01 -0.23 -0.04 1.22 0.83 1bljA9 ILE 19 H 0.00 0.07 0.04 -0.55 8.25 7.81 1bljA9 ILE 19 HA -0.07 0.14 0.63 -0.75 4.18 4.12 1bljA9 ILE 19 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 1bljA9 ILE 19 HG12 -0.01 -0.18 0.10 -0.04 1.49 1.36 1bljA9 ILE 19 HG13 -0.13 0.04 0.06 -0.04 1.21 1.14 1bljA9 ILE 19 HG23 0.17 0.05 -0.14 -0.04 0.93 0.97 1bljA9 ILE 19 HD13 0.07 0.03 -0.15 -0.04 0.88 0.79 1bljA9 SER 20 H -0.01 0.10 0.14 -0.55 8.46 8.15 1bljA9 SER 20 HA -0.01 0.24 0.49 -0.75 4.49 4.46 1bljA9 SER 20 HB2 -0.01 0.13 0.14 -0.04 3.95 4.17 1bljA9 SER 20 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 1bljA9 ARG 21 H 0.00 0.23 0.17 -0.55 8.46 8.30 1bljA9 ARG 21 HA 0.07 0.18 0.34 -0.75 4.34 4.18 1bljA9 ARG 21 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 1bljA9 ARG 21 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.79 1bljA9 ARG 21 HG2 -0.12 -0.00 -0.06 -0.04 1.67 1.45 1bljA9 ARG 21 HG3 -0.12 0.07 0.02 -0.04 1.67 1.60 1bljA9 ARG 21 HD2 -0.19 0.02 -0.01 -0.04 3.22 3.00 1bljA9 ARG 21 HD3 -0.22 -0.01 -0.03 -0.04 3.22 2.92 1bljA9 LYS 22 H 0.02 0.10 -0.16 -0.55 8.42 7.83 1bljA9 LYS 22 HA 0.05 0.14 0.38 -0.75 4.32 4.14 1bljA9 LYS 22 HB2 0.02 0.08 0.04 -0.04 1.87 1.98 1bljA9 LYS 22 HB3 0.02 0.03 0.07 -0.04 1.79 1.86 1bljA9 LYS 22 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1bljA9 LYS 22 HG3 0.01 -0.16 -0.05 -0.04 1.46 1.22 1bljA9 LYS 22 HD2 0.02 -0.01 -0.50 -0.04 1.69 1.17 1bljA9 LYS 22 HD3 0.01 0.05 -0.10 -0.04 1.68 1.60 1bljA9 LYS 22 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1bljA9 LYS 22 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1bljA9 ASP 23 H 0.04 0.17 -0.48 -0.55 8.40 7.58 1bljA9 ASP 23 HA 0.04 0.16 0.51 -0.75 4.63 4.59 1bljA9 ASP 23 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1bljA9 ASP 23 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 1bljA9 ALA 24 H 0.09 0.38 -0.32 -0.55 8.40 8.00 1bljA9 ALA 24 HA 0.15 0.13 0.59 -0.75 4.34 4.45 1bljA9 ALA 24 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 1bljA9 GLU 25 H 0.08 0.15 -0.37 -0.55 8.60 7.92 1bljA9 GLU 25 HA 0.03 0.08 0.44 -0.75 4.29 4.09 1bljA9 GLU 25 HB2 0.06 0.08 0.12 -0.04 2.09 2.32 1bljA9 GLU 25 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 1bljA9 GLU 25 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1bljA9 GLU 25 HG3 0.16 0.17 0.04 -0.04 2.34 2.67 1bljA9 ARG 26 H 0.05 0.17 -0.38 -0.55 8.46 7.75 1bljA9 ARG 26 HA 0.03 0.07 0.25 -0.75 4.34 3.93 1bljA9 ARG 26 HB2 0.03 -0.01 0.05 -0.04 1.90 1.93 1bljA9 ARG 26 HB3 0.04 0.12 0.17 -0.04 1.80 2.08 1bljA9 ARG 26 HG2 0.06 0.13 0.02 -0.04 1.67 1.84 1bljA9 ARG 26 HG3 0.04 -0.02 -0.19 -0.04 1.67 1.46 1bljA9 ARG 26 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 1bljA9 ARG 26 HD3 0.04 -0.02 0.17 -0.04 3.22 3.37 1bljA9 GLN 27 H 0.06 0.16 -0.54 -0.55 8.47 7.60 1bljA9 GLN 27 HA 0.04 0.08 0.42 -0.75 4.36 4.14 1bljA9 GLN 27 HB2 0.06 0.11 0.02 -0.04 2.15 2.31 1bljA9 GLN 27 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1bljA9 GLN 27 HG2 0.09 -0.05 -0.02 -0.04 2.40 2.37 1bljA9 GLN 27 HG3 0.12 0.25 0.12 -0.04 2.39 2.84 1bljA9 GLN 27 HE21 0.14 -0.01 0.01 -0.04 6.97 7.07 1bljA9 GLN 27 HE22 0.33 -0.05 0.01 -0.04 7.69 7.94 1bljA9 LEU 28 H 0.04 0.29 -0.24 -0.55 8.37 7.90 1bljA9 LEU 28 HA 0.01 0.06 0.42 -0.75 4.35 4.09 1bljA9 LEU 28 HB2 0.02 0.02 -0.07 -0.04 1.64 1.56 1bljA9 LEU 28 HB3 0.02 -0.08 -0.15 -0.04 1.64 1.38 1bljA9 LEU 28 HG 0.03 0.03 -0.20 -0.04 1.64 1.47 1bljA9 LEU 28 HD13 0.06 -0.03 -0.40 -0.04 0.93 0.52 1bljA9 LEU 28 HD23 0.02 0.03 -0.44 -0.04 0.89 0.46 1bljA9 LEU 29 H 0.02 0.49 -0.29 -0.55 8.37 8.04 1bljA9 LEU 29 HA 0.01 0.08 0.39 -0.75 4.35 4.07 1bljA9 LEU 29 HB2 0.02 0.07 -0.04 -0.04 1.64 1.64 1bljA9 LEU 29 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 1bljA9 LEU 29 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 1bljA9 LEU 29 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.68 1bljA9 LEU 29 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.57 1bljA9 ALA 30 H 0.01 0.11 -0.79 -0.55 8.40 7.19 1bljA9 ALA 30 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1bljA9 ALA 30 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1bljA9 PRO 31 HA 0.00 0.19 0.43 -0.51 4.44 4.56 1bljA9 PRO 31 HB2 0.00 0.01 0.08 -0.04 2.28 2.32 1bljA9 PRO 31 HB3 0.00 0.03 0.13 -0.04 2.02 2.15 1bljA9 PRO 31 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1bljA9 PRO 31 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1bljA9 PRO 31 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1bljA9 PRO 31 HD3 0.01 0.22 0.23 -0.04 3.65 4.06 1bljA9 MET 32 H 0.00 0.03 -0.48 -0.55 8.47 7.48 1bljA9 MET 32 HA -0.00 0.07 0.41 -0.75 4.52 4.24 1bljA9 MET 32 HB2 0.00 0.03 0.02 -0.04 2.15 2.17 1bljA9 MET 32 HB3 -0.00 -0.07 -0.00 -0.04 2.03 1.91 1bljA9 MET 32 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 1bljA9 MET 32 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 1bljA9 MET 32 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1bljA9 ASN 33 H -0.00 0.25 -0.31 -0.55 8.53 7.93 1bljA9 ASN 33 HA -0.01 0.15 0.75 -0.75 4.76 4.90 1bljA9 ASN 33 HB2 -0.01 0.19 0.04 -0.04 2.88 3.06 1bljA9 ASN 33 HB3 -0.02 -0.13 0.18 -0.04 2.79 2.78 1bljA9 ASN 33 HD21 -0.03 0.10 -0.02 -0.04 7.03 7.03 1bljA9 ASN 33 HD22 -0.02 -0.07 -0.12 -0.04 7.74 7.49 1bljA9 LYS 34 H -0.01 0.11 0.18 -0.55 8.42 8.16 1bljA9 LYS 34 HA 0.00 0.16 0.50 -0.75 4.32 4.23 1bljA9 LYS 34 HB2 -0.00 0.00 0.07 -0.04 1.87 1.89 1bljA9 LYS 34 HB3 -0.00 0.19 0.02 -0.04 1.79 1.95 1bljA9 LYS 34 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.33 1bljA9 LYS 34 HG3 -0.01 -0.02 -0.33 -0.04 1.46 1.06 1bljA9 LYS 34 HD2 -0.01 -0.19 -0.02 -0.04 1.69 1.43 1bljA9 LYS 34 HD3 -0.01 0.19 -0.32 -0.04 1.68 1.51 1bljA9 LYS 34 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1bljA9 LYS 34 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1bljA9 ALA 35 H 0.00 0.18 0.15 -0.55 8.40 8.19 1bljA9 ALA 35 HA 0.01 0.18 0.51 -0.75 4.34 4.28 1bljA9 ALA 35 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 1bljA9 GLY 36 H 0.03 0.04 0.21 -0.55 8.43 8.16 1bljA9 GLY 36 HA2 0.02 0.32 0.42 -0.51 4.01 4.26 1bljA9 GLY 36 HA3 0.02 0.11 0.58 -0.51 4.01 4.22 1bljA9 SER 37 H 0.04 0.61 0.12 -0.55 8.46 8.68 1bljA9 SER 37 HA -0.07 0.15 0.52 -0.75 4.49 4.34 1bljA9 SER 37 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.88 1bljA9 SER 37 HB3 -0.04 -0.12 0.12 -0.04 3.93 3.84 1bljA9 PHE 38 H -0.29 0.03 -0.01 -0.55 8.34 7.51 1bljA9 PHE 38 HA -0.00 0.42 1.09 -0.75 4.62 5.37 1bljA9 PHE 38 HB2 0.10 -0.03 -0.16 -0.04 3.15 3.02 1bljA9 PHE 38 HB3 0.02 0.06 0.21 -0.04 3.06 3.30 1bljA9 PHE 38 HD2 -0.14 0.02 -0.21 -0.04 7.28 6.90 1bljA9 PHE 38 HE2 -0.89 -0.15 -0.06 -0.04 7.38 6.24 1bljA9 PHE 38 HZ -0.42 0.03 -0.22 -0.04 7.32 6.66 1bljA9 LEU 39 H 0.28 0.46 0.42 -0.55 8.37 8.98 1bljA9 LEU 39 HA 0.00 0.29 0.60 -0.75 4.35 4.49 1bljA9 LEU 39 HB2 0.10 0.00 0.12 -0.04 1.64 1.82 1bljA9 LEU 39 HB3 0.12 -0.10 0.07 -0.04 1.64 1.69 1bljA9 LEU 39 HG 0.09 0.02 0.10 -0.04 1.64 1.81 1bljA9 LEU 39 HD13 0.16 -0.01 0.09 -0.04 0.93 1.13 1bljA9 LEU 39 HD23 -0.06 0.05 -0.01 -0.04 0.89 0.83 1bljA9 ILE 40 H 0.13 0.13 0.09 -0.55 8.25 8.05 1bljA9 ILE 40 HA 0.19 0.15 0.33 -0.75 4.18 4.10 1bljA9 ILE 40 HB 0.60 0.11 -0.27 -0.04 1.89 2.28 1bljA9 ILE 40 HG12 0.30 -0.09 -0.00 -0.04 1.49 1.65 1bljA9 ILE 40 HG13 0.20 -0.01 0.06 -0.04 1.21 1.42 1bljA9 ILE 40 HG23 0.62 -0.06 0.14 -0.04 0.93 1.59 1bljA9 ILE 40 HD13 0.20 -0.02 -0.05 -0.04 0.88 0.97 1bljA9 ARG 41 H 0.10 0.19 0.06 -0.55 8.46 8.25 1bljA9 ARG 41 HA -0.09 0.10 0.23 -0.75 4.34 3.83 1bljA9 ARG 41 HB2 0.03 -0.33 0.07 -0.04 1.90 1.63 1bljA9 ARG 41 HB3 0.12 -0.08 0.09 -0.04 1.80 1.90 1bljA9 ARG 41 HG2 0.08 -0.07 -0.14 -0.04 1.67 1.49 1bljA9 ARG 41 HG3 0.08 0.14 0.04 -0.04 1.67 1.89 1bljA9 ARG 41 HD2 -0.01 0.04 -0.54 -0.04 3.22 2.67 1bljA9 ARG 41 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 1bljA9 GLU 42 H -0.30 0.58 0.47 -0.55 8.60 8.80 1bljA9 GLU 42 HA -0.13 0.15 0.72 -0.75 4.29 4.27 1bljA9 GLU 42 HB2 -0.22 0.00 -0.17 -0.04 2.09 1.66 1bljA9 GLU 42 HB3 -0.98 0.14 0.13 -0.04 1.99 1.24 1bljA9 GLU 42 HG2 -0.26 0.11 -0.11 -0.04 2.34 2.05 1bljA9 GLU 42 HG3 -0.11 -0.19 -0.36 -0.04 2.34 1.64 1bljA9 SER 43 H -0.00 0.61 0.14 -0.55 8.46 8.67 1bljA9 SER 43 HA -0.02 0.15 0.76 -0.75 4.49 4.63 1bljA9 SER 43 HB2 0.02 0.10 0.06 -0.04 3.95 4.09 1bljA9 SER 43 HB3 0.04 0.05 0.23 -0.04 3.93 4.20 1bljA9 GLU 44 H -0.04 0.36 -0.25 -0.55 8.60 8.12 1bljA9 GLU 44 HA -0.03 0.05 0.21 -0.75 4.29 3.76 1bljA9 GLU 44 HB2 -0.02 0.04 -0.00 -0.04 2.09 2.06 1bljA9 GLU 44 HB3 -0.04 0.05 0.07 -0.04 1.99 2.02 1bljA9 GLU 44 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1bljA9 GLU 44 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.25 1bljA9 SER 45 H -0.01 0.04 -0.49 -0.55 8.46 7.46 1bljA9 SER 45 HA 0.00 0.06 0.44 -0.75 4.49 4.24 1bljA9 SER 45 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 1bljA9 SER 45 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 1bljA9 ASN 46 H 0.02 0.15 -0.61 -0.55 8.53 7.55 1bljA9 ASN 46 HA 0.03 0.16 0.72 -0.75 4.76 4.92 1bljA9 ASN 46 HB2 0.07 -0.27 0.25 -0.04 2.88 2.89 1bljA9 ASN 46 HB3 0.04 0.19 0.15 -0.04 2.79 3.14 1bljA9 ASN 46 HD21 0.07 0.24 0.11 -0.04 7.03 7.42 1bljA9 ASN 46 HD22 0.04 0.02 -0.28 -0.04 7.74 7.48 1bljA9 LYS 47 H 0.06 0.15 0.17 -0.55 8.42 8.24 1bljA9 LYS 47 HA 0.04 0.23 0.77 -0.75 4.32 4.61 1bljA9 LYS 47 HB2 0.04 0.06 0.22 -0.04 1.87 2.14 1bljA9 LYS 47 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 1bljA9 LYS 47 HG2 0.06 -0.11 0.06 -0.04 1.46 1.43 1bljA9 LYS 47 HG3 0.05 0.07 0.06 -0.04 1.46 1.60 1bljA9 LYS 47 HD2 0.04 -0.03 0.06 -0.04 1.69 1.71 1bljA9 LYS 47 HD3 0.04 0.01 0.07 -0.04 1.68 1.76 1bljA9 LYS 47 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 1bljA9 LYS 47 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1bljA9 GLY 48 H 0.10 0.12 -0.44 -0.55 8.43 7.66 1bljA9 GLY 48 HA2 0.24 0.06 0.19 -0.51 4.01 3.99 1bljA9 GLY 48 HA3 0.14 0.19 0.66 -0.51 4.01 4.50 1bljA9 ALA 49 H 0.15 -0.13 -0.00 -0.55 8.40 7.87 1bljA9 ALA 49 HA 0.24 0.10 0.63 -0.75 4.34 4.56 1bljA9 ALA 49 HB3 0.09 -0.00 0.11 -0.04 1.41 1.56 1bljA9 PHE 50 H 0.53 0.39 0.36 -0.55 8.34 9.07 1bljA9 PHE 50 HA 0.04 0.02 0.44 -0.75 4.62 4.37 1bljA9 PHE 50 HB2 -0.15 -0.04 0.10 -0.04 3.15 3.03 1bljA9 PHE 50 HB3 -0.03 0.03 0.04 -0.04 3.06 3.06 1bljA9 PHE 50 HD2 0.04 -0.03 -0.18 -0.04 7.28 7.07 1bljA9 PHE 50 HE2 -0.41 -0.05 -0.02 -0.04 7.38 6.85 1bljA9 PHE 50 HZ -0.08 -0.04 -0.00 -0.04 7.32 7.16 1bljA9 SER 51 H 0.10 0.23 -0.38 -0.55 8.46 7.86 1bljA9 SER 51 HA 0.14 -0.05 0.70 -0.75 4.49 4.53 1bljA9 SER 51 HB2 0.08 0.03 0.06 -0.04 3.95 4.08 1bljA9 SER 51 HB3 0.11 -0.01 0.06 -0.04 3.93 4.05 1bljA9 LEU 52 H 0.19 0.19 0.18 -0.55 8.37 8.38 1bljA9 LEU 52 HA 0.17 0.27 0.72 -0.75 4.35 4.76 1bljA9 LEU 52 HB2 0.10 -0.05 0.08 -0.04 1.64 1.73 1bljA9 LEU 52 HB3 0.27 -0.09 0.12 -0.04 1.64 1.89 1bljA9 LEU 52 HG 0.06 -0.01 -0.28 -0.04 1.64 1.37 1bljA9 LEU 52 HD13 -0.09 0.03 0.08 -0.04 0.93 0.91 1bljA9 LEU 52 HD23 -0.31 -0.01 -0.10 -0.04 0.89 0.42 1bljA9 SER 53 H 0.15 0.51 0.34 -0.55 8.46 8.92 1bljA9 SER 53 HA -0.06 0.36 0.85 -0.75 4.49 4.89 1bljA9 SER 53 HB2 0.05 0.00 -0.02 -0.04 3.95 3.94 1bljA9 SER 53 HB3 -0.07 0.01 0.07 -0.04 3.93 3.89 1bljA9 VAL 54 H -0.00 0.12 0.21 -0.55 8.24 8.02 1bljA9 VAL 54 HA 0.09 0.47 0.85 -0.75 4.13 4.79 1bljA9 VAL 54 HB 0.14 -0.07 -0.08 -0.04 2.12 2.07 1bljA9 VAL 54 HG13 0.01 0.08 -0.10 -0.04 0.97 0.93 1bljA9 VAL 54 HG23 0.00 0.00 -0.32 -0.04 0.95 0.59 1bljA9 LYS 55 H 0.04 0.19 0.09 -0.55 8.42 8.18 1bljA9 LYS 55 HA -0.01 0.11 0.59 -0.75 4.32 4.26 1bljA9 LYS 55 HB2 0.01 0.13 0.02 -0.04 1.87 1.99 1bljA9 LYS 55 HB3 0.01 -0.27 0.08 -0.04 1.79 1.57 1bljA9 LYS 55 HG2 -0.00 0.10 -0.22 -0.04 1.46 1.30 1bljA9 LYS 55 HG3 0.00 0.04 -0.12 -0.04 1.46 1.34 1bljA9 LYS 55 HD2 0.00 -0.42 0.01 -0.04 1.69 1.25 1bljA9 LYS 55 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.55 1bljA9 LYS 55 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 1bljA9 LYS 55 HE3 0.00 -0.06 -0.19 -0.04 2.99 2.71 1bljA9 ASP 56 H -0.02 0.13 -0.14 -0.55 8.40 7.83 1bljA9 ASP 56 HA -0.00 0.04 0.60 -0.75 4.63 4.51 1bljA9 ASP 56 HB2 -0.00 0.01 -0.09 -0.04 2.71 2.59 1bljA9 ASP 56 HB3 -0.02 0.15 -0.01 -0.04 2.70 2.78 1bljA9 ILE 57 H -0.01 0.18 0.11 -0.55 8.25 7.98 1bljA9 ILE 57 HA -0.00 0.15 0.89 -0.75 4.18 4.46 1bljA9 ILE 57 HB -0.01 -0.02 0.22 -0.04 1.89 2.04 1bljA9 ILE 57 HG12 -0.00 0.07 -0.13 -0.04 1.49 1.39 1bljA9 ILE 57 HG13 -0.00 0.10 -0.13 -0.04 1.21 1.14 1bljA9 ILE 57 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.81 1bljA9 ILE 57 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 1bljA9 THR 58 H -0.01 0.36 0.00 -0.55 8.28 8.09 1bljA9 THR 58 HA -0.01 0.20 0.76 -0.75 4.39 4.59 1bljA9 THR 58 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 1bljA9 THR 58 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1bljA9 THR 59 H -0.00 0.17 0.14 -0.55 8.28 8.04 1bljA9 THR 59 HA -0.00 0.17 0.45 -0.75 4.39 4.26 1bljA9 THR 59 HB -0.00 0.02 0.10 -0.04 4.32 4.39 1bljA9 THR 59 HG23 -0.00 0.00 0.03 -0.04 1.22 1.20 1bljA9 GLN 60 H -0.00 -0.05 -0.51 -0.55 8.47 7.36 1bljA9 GLN 60 HA -0.00 0.12 0.57 -0.75 4.36 4.29 1bljA9 GLN 60 HB2 -0.00 0.00 0.01 -0.04 2.15 2.12 1bljA9 GLN 60 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.98 1bljA9 GLN 60 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 1bljA9 GLN 60 HG3 -0.00 -0.06 -0.06 -0.04 2.39 2.23 1bljA9 GLN 60 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.93 1bljA9 GLN 60 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1bljA9 GLY 61 H -0.00 0.11 -0.18 -0.55 8.43 7.81 1bljA9 GLY 61 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 1bljA9 GLY 61 HA3 -0.00 0.16 0.63 -0.51 4.01 4.29 1bljA9 GLU 62 H -0.00 0.10 0.15 -0.55 8.60 8.30 1bljA9 GLU 62 HA -0.00 0.10 0.61 -0.75 4.29 4.24 1bljA9 GLU 62 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 1bljA9 GLU 62 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1bljA9 GLU 62 HG2 0.00 0.07 0.00 -0.04 2.34 2.37 1bljA9 GLU 62 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1bljA9 VAL 63 H -0.01 0.62 0.41 -0.55 8.24 8.71 1bljA9 VAL 63 HA -0.00 0.05 0.58 -0.75 4.13 4.00 1bljA9 VAL 63 HB -0.00 0.09 -0.27 -0.04 2.12 1.90 1bljA9 VAL 63 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1bljA9 VAL 63 HG23 -0.01 0.06 0.11 -0.04 0.95 1.07 1bljA9 VAL 64 H -0.03 0.10 0.18 -0.55 8.24 7.94 1bljA9 VAL 64 HA -0.04 0.15 1.02 -0.75 4.13 4.50 1bljA9 VAL 64 HB -0.04 -0.05 0.06 -0.04 2.12 2.05 1bljA9 VAL 64 HG13 -0.17 0.03 0.07 -0.04 0.97 0.86 1bljA9 VAL 64 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 1bljA9 LYS 65 H -0.22 0.14 0.38 -0.55 8.42 8.17 1bljA9 LYS 65 HA -0.25 0.09 0.54 -0.75 4.32 3.96 1bljA9 LYS 65 HB2 0.01 -0.02 0.00 -0.04 1.87 1.82 1bljA9 LYS 65 HB3 -0.43 0.03 0.05 -0.04 1.79 1.40 1bljA9 LYS 65 HG2 -0.05 0.16 -0.08 -0.04 1.46 1.44 1bljA9 LYS 65 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 1bljA9 LYS 65 HD2 -0.13 -0.04 0.17 -0.04 1.69 1.65 1bljA9 LYS 65 HD3 -0.04 -0.03 0.06 -0.04 1.68 1.62 1bljA9 LYS 65 HE2 -0.38 -0.01 0.04 -0.04 2.99 2.61 1bljA9 LYS 65 HE3 -0.08 -0.03 0.04 -0.04 2.99 2.88 1bljA9 HIS 66 H -0.49 0.23 0.17 -0.55 8.41 7.77 1bljA9 HIS 66 HA -0.16 0.41 0.93 -0.75 4.63 5.05 1bljA9 HIS 66 HB2 -0.15 -0.04 0.05 -0.04 3.26 3.08 1bljA9 HIS 66 HB3 -0.10 0.02 -0.05 -0.04 3.20 3.03 1bljA9 HIS 66 HD2 -0.01 0.06 -0.00 -0.04 6.97 6.97 1bljA9 HIS 66 HE1 -0.02 -0.04 -0.11 -0.04 7.75 7.53 1bljA9 TYR 67 H 0.10 0.62 0.28 -0.55 8.29 8.74 1bljA9 TYR 67 HA 0.05 0.16 0.83 -0.75 4.56 4.84 1bljA9 TYR 67 HB2 0.03 -0.09 0.00 -0.04 3.06 2.96 1bljA9 TYR 67 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 1bljA9 TYR 67 HD2 -0.00 0.04 -0.14 -0.04 7.15 7.01 1bljA9 TYR 67 HE2 -0.06 0.00 -0.17 -0.04 6.85 6.57 1bljA9 LYS 68 H 0.13 0.22 0.10 -0.55 8.42 8.33 1bljA9 LYS 68 HA 0.08 0.26 0.82 -0.75 4.32 4.73 1bljA9 LYS 68 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1bljA9 LYS 68 HB3 0.03 0.00 -0.03 -0.04 1.79 1.76 1bljA9 LYS 68 HG2 -0.02 0.03 0.23 -0.04 1.46 1.66 1bljA9 LYS 68 HG3 0.01 -0.00 0.07 -0.04 1.46 1.49 1bljA9 LYS 68 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 1bljA9 LYS 68 HD3 0.05 -0.07 0.04 -0.04 1.68 1.66 1bljA9 LYS 68 HE2 0.11 0.04 0.14 -0.04 2.99 3.24 1bljA9 LYS 68 HE3 0.11 -0.08 0.17 -0.04 2.99 3.15 1bljA9 ILE 69 H 0.12 0.20 -0.16 -0.55 8.25 7.85 1bljA9 ILE 69 HA 0.06 0.22 0.48 -0.75 4.18 4.19 1bljA9 ILE 69 HB 0.05 -0.02 -0.10 -0.04 1.89 1.78 1bljA9 ILE 69 HG12 0.16 0.08 -0.48 -0.04 1.49 1.21 1bljA9 ILE 69 HG13 -0.04 -0.01 -0.10 -0.04 1.21 1.02 1bljA9 ILE 69 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 1bljA9 ILE 69 HD13 0.10 -0.00 -0.11 -0.04 0.88 0.82 1bljA9 ARG 70 H -0.19 0.69 0.47 -0.55 8.46 8.88 1bljA9 ARG 70 HA 0.04 -0.03 0.51 -0.75 4.34 4.11 1bljA9 ARG 70 HB2 -0.84 -0.01 0.20 -0.04 1.90 1.21 1bljA9 ARG 70 HB3 -0.08 -0.01 -0.06 -0.04 1.80 1.60 1bljA9 ARG 70 HG2 -0.10 -0.05 -0.04 -0.04 1.67 1.43 1bljA9 ARG 70 HG3 -0.44 0.24 0.13 -0.04 1.67 1.56 1bljA9 ARG 70 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.09 1bljA9 ARG 70 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1bljA9 SER 71 H 0.08 0.09 0.09 -0.55 8.46 8.18 1bljA9 SER 71 HA -0.35 0.27 0.88 -0.75 4.49 4.53 1bljA9 SER 71 HB2 -0.27 0.02 0.11 -0.04 3.95 3.77 1bljA9 SER 71 HB3 -0.17 0.12 0.17 -0.04 3.93 4.00 1bljA9 LEU 72 H -0.11 0.46 0.24 -0.55 8.37 8.42 1bljA9 LEU 72 HA 0.02 0.18 0.81 -0.75 4.35 4.61 1bljA9 LEU 72 HB2 0.01 -0.13 -0.11 -0.04 1.64 1.37 1bljA9 LEU 72 HB3 0.04 -0.01 0.04 -0.04 1.64 1.68 1bljA9 LEU 72 HG 0.17 0.03 -0.14 -0.04 1.64 1.66 1bljA9 LEU 72 HD13 0.26 0.07 -0.44 -0.04 0.93 0.78 1bljA9 LEU 72 HD23 0.14 0.04 -0.26 -0.04 0.89 0.78 1bljA9 ASP 73 H 0.00 0.20 0.17 -0.55 8.40 8.22 1bljA9 ASP 73 HA -0.02 0.15 0.39 -0.75 4.63 4.39 1bljA9 ASP 73 HB2 -0.01 0.05 0.08 -0.04 2.71 2.80 1bljA9 ASP 73 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 1bljA9 ASN 74 H -0.01 -0.03 -0.39 -0.55 8.53 7.55 1bljA9 ASN 74 HA -0.02 0.15 0.47 -0.75 4.76 4.61 1bljA9 ASN 74 HB2 -0.03 0.07 -0.01 -0.04 2.88 2.86 1bljA9 ASN 74 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 1bljA9 ASN 74 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.91 1bljA9 ASN 74 HD22 -0.01 0.02 -0.15 -0.04 7.74 7.56 1bljA9 GLY 75 H -0.04 0.03 -0.45 -0.55 8.43 7.42 1bljA9 GLY 75 HA2 -0.07 0.09 0.34 -0.51 4.01 3.86 1bljA9 GLY 75 HA3 -0.03 0.14 0.71 -0.51 4.01 4.32 1bljA9 GLY 76 H -0.13 0.31 0.21 -0.55 8.43 8.28 1bljA9 GLY 76 HA2 -0.03 0.12 0.15 -0.51 4.01 3.74 1bljA9 GLY 76 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 1bljA9 TYR 77 H 0.16 0.25 0.20 -0.55 8.29 8.35 1bljA9 TYR 77 HA 0.07 0.39 0.74 -0.75 4.56 5.01 1bljA9 TYR 77 HB2 0.10 0.00 -0.10 -0.04 3.06 3.03 1bljA9 TYR 77 HB3 0.08 -0.03 -0.21 -0.04 2.98 2.77 1bljA9 TYR 77 HD2 0.02 -0.04 -0.48 -0.04 7.15 6.61 1bljA9 TYR 77 HE2 -0.12 0.00 0.06 -0.04 6.85 6.75 1bljA9 TYR 78 H 0.17 0.55 0.24 -0.55 8.29 8.70 1bljA9 TYR 78 HA 0.15 0.30 1.14 -0.75 4.56 5.39 1bljA9 TYR 78 HB2 0.06 0.28 -0.04 -0.04 3.06 3.32 1bljA9 TYR 78 HB3 0.05 -0.09 -0.16 -0.04 2.98 2.74 1bljA9 TYR 78 HD2 0.06 -0.06 -0.45 -0.04 7.15 6.66 1bljA9 TYR 78 HE2 0.05 -0.00 -0.14 -0.04 6.85 6.71 1bljA9 ILE 79 H 0.29 0.32 0.24 -0.55 8.25 8.55 1bljA9 ILE 79 HA 0.07 0.22 0.75 -0.75 4.18 4.46 1bljA9 ILE 79 HB 0.17 0.03 0.00 -0.04 1.89 2.05 1bljA9 ILE 79 HG12 0.18 -0.04 -0.13 -0.04 1.49 1.46 1bljA9 ILE 79 HG13 0.24 0.07 0.00 -0.04 1.21 1.48 1bljA9 ILE 79 HG23 0.13 -0.04 -0.25 -0.04 0.93 0.73 1bljA9 ILE 79 HD13 0.13 0.01 -0.11 -0.04 0.88 0.86 1bljA9 SER 80 H 0.30 0.22 0.25 -0.55 8.46 8.69 1bljA9 SER 80 HA 0.21 0.21 0.64 -0.75 4.49 4.80 1bljA9 SER 80 HB2 0.14 -0.11 0.12 -0.04 3.95 4.06 1bljA9 SER 80 HB3 0.12 0.03 0.13 -0.04 3.93 4.16 1bljA9 PRO 81 HA -0.50 0.10 0.28 -0.51 4.44 3.81 1bljA9 PRO 81 HB2 -0.15 0.05 -0.01 -0.04 2.28 2.12 1bljA9 PRO 81 HB3 -0.50 0.04 0.07 -0.04 2.02 1.58 1bljA9 PRO 81 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 1bljA9 PRO 81 HG3 0.02 0.06 0.01 -0.04 2.03 2.09 1bljA9 PRO 81 HD2 0.06 0.10 0.17 -0.04 3.68 3.96 1bljA9 PRO 81 HD3 0.19 0.20 0.14 -0.04 3.65 4.14 1bljA9 ARG 82 H 0.02 0.02 -0.53 -0.55 8.46 7.41 1bljA9 ARG 82 HA -0.04 0.14 0.55 -0.75 4.34 4.24 1bljA9 ARG 82 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 1bljA9 ARG 82 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.76 1bljA9 ARG 82 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 1bljA9 ARG 82 HG3 0.05 -0.10 -0.02 -0.04 1.67 1.56 1bljA9 ARG 82 HD2 0.09 -0.01 -0.14 -0.04 3.22 3.12 1bljA9 ARG 82 HD3 0.04 0.02 -0.26 -0.04 3.22 2.98 1bljA9 ILE 83 H 0.06 0.35 -0.14 -0.55 8.25 7.96 1bljA9 ILE 83 HA -0.12 0.12 0.86 -0.75 4.18 4.28 1bljA9 ILE 83 HB 0.11 0.05 -0.02 -0.04 1.89 1.99 1bljA9 ILE 83 HG12 0.20 0.03 0.03 -0.04 1.49 1.71 1bljA9 ILE 83 HG13 0.18 -0.00 0.28 -0.04 1.21 1.62 1bljA9 ILE 83 HG23 0.11 0.01 -0.07 -0.04 0.93 0.93 1bljA9 ILE 83 HD13 0.41 0.00 -0.04 -0.04 0.88 1.21 1bljA9 THR 84 H -0.35 0.26 0.17 -0.55 8.28 7.81 1bljA9 THR 84 HA 0.07 0.37 0.93 -0.75 4.39 5.01 1bljA9 THR 84 HB -0.12 0.03 -0.16 -0.04 4.32 4.04 1bljA9 THR 84 HG23 0.08 -0.05 -0.28 -0.04 1.22 0.92 1bljA9 PHE 85 H 0.14 0.33 0.27 -0.55 8.34 8.52 1bljA9 PHE 85 HA 0.02 0.21 0.74 -0.75 4.62 4.84 1bljA9 PHE 85 HB2 0.03 0.03 0.02 -0.04 3.15 3.18 1bljA9 PHE 85 HB3 0.01 -0.12 -0.08 -0.04 3.06 2.83 1bljA9 PHE 85 HD2 -0.03 -0.03 -0.15 -0.04 7.28 7.03 1bljA9 PHE 85 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.23 1bljA9 PHE 85 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 1bljA9 PRO 86 HA 0.03 0.31 0.19 -0.51 4.44 4.46 1bljA9 PRO 86 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.25 1bljA9 PRO 86 HB3 0.03 0.16 0.14 -0.04 2.02 2.31 1bljA9 PRO 86 HG2 0.10 -0.07 0.07 -0.04 2.03 2.09 1bljA9 PRO 86 HG3 0.06 0.08 0.10 -0.04 2.03 2.22 1bljA9 PRO 86 HD2 0.22 0.06 0.23 -0.04 3.68 4.15 1bljA9 PRO 86 HD3 0.05 0.21 0.21 -0.04 3.65 4.08 1bljA9 THR 87 H 0.21 0.16 -0.41 -0.55 8.28 7.69 1bljA9 THR 87 HA 0.45 0.25 0.53 -0.75 4.39 4.86 1bljA9 THR 87 HB 0.12 0.22 -0.09 -0.04 4.32 4.54 1bljA9 THR 87 HG23 0.08 -0.07 -0.15 -0.04 1.22 1.04 1bljA9 LEU 88 H 0.16 0.25 0.10 -0.55 8.37 8.33 1bljA9 LEU 88 HA -0.04 0.15 0.37 -0.75 4.35 4.08 1bljA9 LEU 88 HB2 0.59 0.04 0.07 -0.04 1.64 2.30 1bljA9 LEU 88 HB3 0.30 0.03 -0.05 -0.04 1.64 1.88 1bljA9 LEU 88 HG 0.54 0.09 0.00 -0.04 1.64 2.24 1bljA9 LEU 88 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 1bljA9 LEU 88 HD23 -0.67 0.01 -0.00 -0.04 0.89 0.19 1bljA9 GLN 89 H 0.16 0.10 -0.29 -0.55 8.47 7.89 1bljA9 GLN 89 HA -0.01 0.11 0.20 -0.75 4.36 3.91 1bljA9 GLN 89 HB2 0.10 0.07 -0.01 -0.04 2.15 2.26 1bljA9 GLN 89 HB3 0.38 0.05 0.01 -0.04 2.02 2.42 1bljA9 GLN 89 HG2 0.07 0.07 -0.03 -0.04 2.40 2.47 1bljA9 GLN 89 HG3 0.08 -0.07 0.01 -0.04 2.39 2.37 1bljA9 GLN 89 HE21 0.04 0.05 -0.06 -0.04 6.97 6.95 1bljA9 GLN 89 HE22 0.04 0.02 -0.05 -0.04 7.69 7.65 1bljA9 ALA 90 H 0.03 0.11 -0.29 -0.55 8.40 7.70 1bljA9 ALA 90 HA -0.07 0.11 0.47 -0.75 4.34 4.10 1bljA9 ALA 90 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 1bljA9 LEU 91 H -0.27 0.24 -0.52 -0.55 8.37 7.28 1bljA9 LEU 91 HA -1.78 0.11 0.60 -0.75 4.35 2.53 1bljA9 LEU 91 HB2 -0.32 0.00 0.00 -0.04 1.64 1.28 1bljA9 LEU 91 HB3 -0.22 0.09 0.17 -0.04 1.64 1.64 1bljA9 LEU 91 HG -0.75 -0.02 -0.11 -0.04 1.64 0.71 1bljA9 LEU 91 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1bljA9 LEU 91 HD23 -0.30 -0.02 -0.15 -0.04 0.89 0.37 1bljA9 VAL 92 H -0.37 0.40 0.00 -0.55 8.24 7.72 1bljA9 VAL 92 HA -0.46 0.11 0.45 -0.75 4.13 3.47 1bljA9 VAL 92 HB -0.43 0.03 -0.07 -0.04 2.12 1.61 1bljA9 VAL 92 HG13 -0.67 0.00 -0.06 -0.04 0.97 0.20 1bljA9 VAL 92 HG23 -0.95 -0.05 -0.29 -0.04 0.95 -0.38 1bljA9 GLN 93 H -0.30 0.16 -0.53 -0.55 8.47 7.25 1bljA9 GLN 93 HA -0.09 0.12 0.49 -0.75 4.36 4.13 1bljA9 GLN 93 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1bljA9 GLN 93 HB3 -0.09 0.14 0.10 -0.04 2.02 2.13 1bljA9 GLN 93 HG2 -0.04 -0.06 0.06 -0.04 2.40 2.31 1bljA9 GLN 93 HG3 -0.14 0.13 0.11 -0.04 2.39 2.45 1bljA9 GLN 93 HE21 -0.00 0.04 0.02 -0.04 6.97 6.98 1bljA9 GLN 93 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 1bljA9 HIS 94 H -0.22 0.24 -0.17 -0.55 8.41 7.71 1bljA9 HIS 94 HA -0.07 0.05 0.39 -0.75 4.63 4.24 1bljA9 HIS 94 HB2 -0.22 0.04 0.15 -0.04 3.26 3.19 1bljA9 HIS 94 HB3 -0.61 0.10 0.13 -0.04 3.20 2.78 1bljA9 HIS 94 HD2 0.05 -0.07 0.12 -0.04 6.97 7.02 1bljA9 HIS 94 HE1 0.23 -0.01 -0.02 -0.04 7.75 7.90 1bljA9 TYR 95 H -0.26 0.24 -0.40 -0.55 8.29 7.31 1bljA9 TYR 95 HA -0.34 0.20 0.10 -0.75 4.56 3.76 1bljA9 TYR 95 HB2 -0.41 0.03 0.02 -0.04 3.06 2.66 1bljA9 TYR 95 HB3 -0.37 -0.15 -0.04 -0.04 2.98 2.38 1bljA9 TYR 95 HD2 -0.62 0.01 -0.24 -0.04 7.15 6.26 1bljA9 TYR 95 HE2 -0.35 -0.07 -0.11 -0.04 6.85 6.28 1bljA9 SER 96 H -0.08 0.16 -0.65 -0.55 8.46 7.33 1bljA9 SER 96 HA -0.04 0.27 0.45 -0.75 4.49 4.42 1bljA9 SER 96 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1bljA9 SER 96 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 1bljA9 LYS 97 H -0.01 0.17 -0.63 -0.55 8.42 7.39 1bljA9 LYS 97 HA -0.01 0.12 0.71 -0.75 4.32 4.39 1bljA9 LYS 97 HB2 0.05 0.16 0.21 -0.04 1.87 2.25 1bljA9 LYS 97 HB3 0.03 -0.07 0.03 -0.04 1.79 1.74 1bljA9 LYS 97 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 1bljA9 LYS 97 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1bljA9 LYS 97 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1bljA9 LYS 97 HD3 -0.00 0.07 -0.02 -0.04 1.68 1.70 1bljA9 LYS 97 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1bljA9 LYS 97 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1bljA9 LYS 98 H -0.02 0.53 0.18 -0.55 8.42 8.56 1bljA9 LYS 98 HA -0.09 0.07 0.77 -0.75 4.32 4.31 1bljA9 LYS 98 HB2 -0.05 -0.09 0.07 -0.04 1.87 1.76 1bljA9 LYS 98 HB3 -0.02 0.10 -0.17 -0.04 1.79 1.66 1bljA9 LYS 98 HG2 0.05 0.03 -0.00 -0.04 1.46 1.50 1bljA9 LYS 98 HG3 0.02 0.15 0.16 -0.04 1.46 1.75 1bljA9 LYS 98 HD2 0.14 0.06 -0.03 -0.04 1.69 1.82 1bljA9 LYS 98 HD3 -0.08 -0.17 -0.28 -0.04 1.68 1.11 1bljA9 LYS 98 HE2 -0.04 -0.11 -0.03 -0.04 2.99 2.77 1bljA9 LYS 98 HE3 0.01 0.08 -0.02 -0.04 2.99 3.02 1bljA9 GLY 99 H -0.20 0.18 0.12 -0.55 8.43 7.98 1bljA9 GLY 99 HA2 -0.80 0.15 0.29 -0.51 4.01 3.14 1bljA9 GLY 99 HA3 -0.42 -0.06 0.18 -0.51 4.01 3.20 1bljA9 ASP 100 H -0.21 0.07 -0.42 -0.55 8.40 7.28 1bljA9 ASP 100 HA -0.06 0.03 0.24 -0.75 4.63 4.09 1bljA9 ASP 100 HB2 -0.14 0.14 -0.17 -0.04 2.71 2.50 1bljA9 ASP 100 HB3 0.09 0.09 0.02 -0.04 2.70 2.86 1bljA9 GLY 101 H -0.14 -0.01 -0.23 -0.55 8.43 7.50 1bljA9 GLY 101 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 1bljA9 GLY 101 HA3 -0.03 0.27 0.75 -0.51 4.01 4.48 1bljA9 LEU 102 H -0.34 0.28 -0.57 -0.55 8.37 7.20 1bljA9 LEU 102 HA -0.18 0.12 0.25 -0.75 4.35 3.79 1bljA9 LEU 102 HB2 -0.54 -0.24 -0.12 -0.04 1.64 0.70 1bljA9 LEU 102 HB3 -0.40 0.26 -0.22 -0.04 1.64 1.24 1bljA9 LEU 102 HG -1.41 0.23 0.01 -0.04 1.64 0.43 1bljA9 LEU 102 HD13 -0.62 -0.02 -0.11 -0.04 0.93 0.14 1bljA9 LEU 102 HD23 -0.84 -0.02 -0.11 -0.04 0.89 -0.12 1bljA9 CYS 103 H -0.11 -0.09 -0.71 -0.55 8.50 7.04 1bljA9 CYS 103 HA -0.04 -0.02 0.20 -0.75 4.58 3.97 1bljA9 CYS 103 HB2 -0.01 -0.05 0.03 -0.04 2.97 2.90 1bljA9 CYS 103 HB3 0.02 0.06 -0.21 -0.04 2.97 2.80 1bljA9 GLN 104 H -0.08 0.45 -1.09 -0.55 8.47 7.19 1bljA9 GLN 104 HA -0.07 -0.01 0.51 -0.75 4.36 4.04 1bljA9 GLN 104 HB2 -0.02 0.02 -0.04 -0.04 2.15 2.07 1bljA9 GLN 104 HB3 -0.03 0.05 -0.11 -0.04 2.02 1.89 1bljA9 GLN 104 HG2 -0.02 -0.01 -0.40 -0.04 2.40 1.93 1bljA9 GLN 104 HG3 -0.01 -0.14 -0.01 -0.04 2.39 2.18 1bljA9 GLN 104 HE21 -0.03 0.15 0.06 -0.04 6.97 7.12 1bljA9 GLN 104 HE22 -0.02 -0.05 0.08 -0.04 7.69 7.66 1bljA9 LYS 105 H -0.12 0.09 -0.05 -0.55 8.42 7.78 1bljA9 LYS 105 HA -0.33 -0.06 0.31 -0.75 4.32 3.48 1bljA9 LYS 105 HB2 -0.18 0.17 0.03 -0.04 1.87 1.86 1bljA9 LYS 105 HB3 -0.15 -0.26 0.13 -0.04 1.79 1.48 1bljA9 LYS 105 HG2 -0.07 0.02 -0.53 -0.04 1.46 0.84 1bljA9 LYS 105 HG3 -0.07 0.34 -0.17 -0.04 1.46 1.52 1bljA9 LYS 105 HD2 -0.07 -0.18 -0.02 -0.04 1.69 1.38 1bljA9 LYS 105 HD3 -0.04 0.05 -0.10 -0.04 1.68 1.55 1bljA9 LYS 105 HE2 -0.07 -0.15 0.12 -0.04 2.99 2.85 1bljA9 LYS 105 HE3 -0.04 -0.09 0.04 -0.04 2.99 2.85 1bljA9 LEU 106 H -0.16 0.45 0.04 -0.55 8.37 8.15 1bljA9 LEU 106 HA -0.02 0.28 0.94 -0.75 4.35 4.80 1bljA9 LEU 106 HB2 -0.20 -0.04 -0.30 -0.04 1.64 1.06 1bljA9 LEU 106 HB3 -0.42 0.02 -0.11 -0.04 1.64 1.10 1bljA9 LEU 106 HG -0.37 -0.11 -0.20 -0.04 1.64 0.92 1bljA9 LEU 106 HD13 -0.92 -0.03 -0.11 -0.04 0.93 -0.17 1bljA9 LEU 106 HD23 -0.54 0.08 -0.20 -0.04 0.89 0.18 1bljA9 THR 107 H 0.27 0.57 0.06 -0.55 8.28 8.63 1bljA9 THR 107 HA 0.02 0.25 0.89 -0.75 4.39 4.80 1bljA9 THR 107 HB -0.00 -0.00 0.01 -0.04 4.32 4.28 1bljA9 THR 107 HG23 -0.01 0.04 -0.22 -0.04 1.22 0.99 1bljA9 LEU 108 H -0.01 0.06 -0.10 -0.55 8.37 7.78 1bljA9 LEU 108 HA -0.15 0.28 0.85 -0.75 4.35 4.56 1bljA9 LEU 108 HB2 -0.08 -0.09 0.11 -0.04 1.64 1.54 1bljA9 LEU 108 HB3 -0.10 -0.01 0.13 -0.04 1.64 1.62 1bljA9 LEU 108 HG -0.04 -0.03 -0.34 -0.04 1.64 1.20 1bljA9 LEU 108 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1bljA9 LEU 108 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.81 1bljA9 PRO 109 HA -1.02 0.15 0.81 -0.51 4.44 3.88 1bljA9 PRO 109 HB2 0.05 -0.12 0.21 -0.04 2.28 2.38 1bljA9 PRO 109 HB3 -0.18 0.04 0.04 -0.04 2.02 1.88 1bljA9 PRO 109 HG2 -0.04 0.12 -0.01 -0.04 2.03 2.07 1bljA9 PRO 109 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 1bljA9 PRO 109 HD2 -0.12 0.08 0.15 -0.04 3.68 3.76 1bljA9 PRO 109 HD3 -0.15 0.18 0.19 -0.04 3.65 3.82 1bljA9 CYS 110 H -0.17 -0.04 -0.17 -0.55 8.50 7.57 1bljA9 CYS 110 HA -0.06 -0.05 0.27 -0.75 4.58 3.99 1bljA9 CYS 110 HB2 -0.06 0.11 -0.22 -0.04 2.97 2.76 1bljA9 CYS 110 HB3 -0.09 0.16 0.22 -0.04 2.97 3.22 1bljA9 VAL 111 H -0.02 0.15 0.03 -0.55 8.24 7.85 1bljA9 VAL 111 HA -0.01 -0.03 0.36 -0.75 4.13 3.69 1bljA9 VAL 111 HB -0.01 0.05 0.03 -0.04 2.12 2.16 1bljA9 VAL 111 HG13 0.01 0.02 0.03 -0.04 0.97 1.00 1bljA9 VAL 111 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1bljA9 ASN 112 H -0.00 0.09 0.22 -0.55 8.53 8.29 1bljA9 ASN 112 HA 0.03 0.17 0.49 -0.75 4.76 4.69 1bljA9 ASN 112 HB2 0.01 -0.18 0.07 -0.04 2.88 2.74 1bljA9 ASN 112 HB3 0.02 0.06 0.00 -0.04 2.79 2.83 1bljA9 ASN 112 HD21 0.01 -0.08 -0.11 -0.04 7.03 6.81 1bljA9 ASN 112 HD22 -0.00 0.11 -0.11 -0.04 7.74 7.69 1bljA9 LEU 113 H 0.01 0.00 -0.04 -0.55 8.37 7.80 1bljA9 LEU 113 HA 0.01 0.01 0.25 -0.75 4.35 3.87 1bljA9 LEU 113 HB2 0.03 0.23 0.11 -0.04 1.64 1.96 1bljA9 LEU 113 HB3 0.02 -0.00 0.19 -0.04 1.64 1.80 1bljA9 LEU 113 HG 0.02 0.01 -0.06 -0.04 1.64 1.58 1bljA9 LEU 113 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1bljA9 LEU 113 HD23 0.03 -0.02 -0.40 -0.04 0.89 0.47 1bljA9 ALA 114 H 0.01 -0.11 -0.29 -0.55 8.40 7.46 1bljA9 ALA 114 HA 0.01 0.16 0.28 -0.75 4.34 4.04 1bljA9 ALA 114 HB3 0.01 0.06 -0.16 -0.04 1.41 1.28