============================================================================= 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 -4.824 3.045 -10.937 -99.200 -91.000 TRP6 14 1.020 -3.839 4.747 -9.603 -99.200 -91.000 PHE 15 1.000 -5.435 5.963 -4.199 -99.200 -91.000 PHE 16 1.000 -7.912 -2.122 -2.903 -99.200 -91.000 PHE 38 1.000 1.198 -0.793 -11.149 -99.200 -91.000 PHE 50 1.000 -1.201 5.944 -1.099 -99.200 -91.000 HIS 66 0.900 6.316 -6.067 -1.658 -99.200 -91.000 TYR 67 0.840 8.406 -1.473 -8.462 -99.200 -91.000 TYR 77 0.840 1.683 9.991 -4.594 -99.200 -91.000 TYR 78 0.840 11.330 10.384 -4.167 -99.200 -91.000 PHE 85 1.000 6.249 9.738 -12.965 -99.200 -91.000 HIS 94 0.900 7.361 6.914 -16.775 -99.200 -91.000 TYR 95 0.840 6.353 2.924 -14.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bljA12 GLY 1 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.57 1bljA12 GLY 1 HA3 -0.00 -0.01 0.14 -0.51 4.01 3.64 1bljA12 SER 2 H -0.00 0.12 -0.03 -0.55 8.46 8.00 1bljA12 SER 2 HA -0.00 0.15 0.48 -0.75 4.49 4.36 1bljA12 SER 2 HB2 -0.00 0.22 -0.12 -0.04 3.95 4.00 1bljA12 SER 2 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.85 1bljA12 VAL 3 H -0.00 0.14 0.11 -0.55 8.24 7.94 1bljA12 VAL 3 HA -0.00 0.02 0.31 -0.75 4.13 3.70 1bljA12 VAL 3 HB -0.00 0.03 0.15 -0.04 2.12 2.26 1bljA12 VAL 3 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.95 1bljA12 VAL 3 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1bljA12 ALA 4 H -0.00 0.04 -0.25 -0.55 8.40 7.65 1bljA12 ALA 4 HA -0.00 0.07 0.50 -0.75 4.34 4.16 1bljA12 ALA 4 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 1bljA12 PRO 5 HA -0.00 0.06 0.46 -0.51 4.44 4.46 1bljA12 PRO 5 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 1bljA12 PRO 5 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1bljA12 PRO 5 HG2 -0.00 -0.02 0.13 -0.04 2.03 2.10 1bljA12 PRO 5 HG3 -0.00 0.12 0.06 -0.04 2.03 2.16 1bljA12 PRO 5 HD2 -0.00 -0.10 -0.03 -0.04 3.68 3.50 1bljA12 PRO 5 HD3 -0.00 0.20 0.05 -0.04 3.65 3.86 1bljA12 VAL 6 H -0.00 0.22 0.25 -0.55 8.24 8.15 1bljA12 VAL 6 HA -0.00 0.09 0.78 -0.75 4.13 4.24 1bljA12 VAL 6 HB 0.00 0.09 0.06 -0.04 2.12 2.23 1bljA12 VAL 6 HG13 0.00 0.01 0.11 -0.04 0.97 1.04 1bljA12 VAL 6 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 1bljA12 GLU 7 H -0.00 0.19 0.14 -0.55 8.60 8.38 1bljA12 GLU 7 HA 0.00 0.04 0.27 -0.75 4.29 3.84 1bljA12 GLU 7 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 1bljA12 GLU 7 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1bljA12 GLU 7 HG2 0.00 -0.03 -0.50 -0.04 2.34 1.77 1bljA12 GLU 7 HG3 0.00 0.07 -0.03 -0.04 2.34 2.34 1bljA12 THR 8 H -0.00 0.04 -0.74 -0.55 8.28 7.03 1bljA12 THR 8 HA -0.01 0.10 0.71 -0.75 4.39 4.44 1bljA12 THR 8 HB -0.01 0.01 -0.08 -0.04 4.32 4.21 1bljA12 THR 8 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1bljA12 LEU 9 H -0.01 0.13 0.08 -0.55 8.37 8.03 1bljA12 LEU 9 HA -0.02 0.21 0.60 -0.75 4.35 4.38 1bljA12 LEU 9 HB2 -0.00 0.07 -0.34 -0.04 1.64 1.33 1bljA12 LEU 9 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.55 1bljA12 LEU 9 HG -0.01 0.11 0.03 -0.04 1.64 1.73 1bljA12 LEU 9 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1bljA12 LEU 9 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 1bljA12 GLU 10 H -0.02 0.22 -0.03 -0.55 8.60 8.23 1bljA12 GLU 10 HA -0.09 0.10 0.79 -0.75 4.29 4.33 1bljA12 GLU 10 HB2 -0.08 0.04 -0.12 -0.04 2.09 1.89 1bljA12 GLU 10 HB3 -0.05 0.03 0.17 -0.04 1.99 2.10 1bljA12 GLU 10 HG2 -0.23 0.03 0.07 -0.04 2.34 2.17 1bljA12 GLU 10 HG3 -0.22 0.01 0.02 -0.04 2.34 2.11 1bljA12 VAL 11 H -0.02 0.17 -0.14 -0.55 8.24 7.70 1bljA12 VAL 11 HA 0.06 0.24 0.76 -0.75 4.13 4.43 1bljA12 VAL 11 HB 0.04 0.05 0.17 -0.04 2.12 2.34 1bljA12 VAL 11 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 1bljA12 VAL 11 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1bljA12 GLU 12 H -0.06 -0.03 -0.13 -0.55 8.60 7.84 1bljA12 GLU 12 HA -0.02 0.15 0.39 -0.75 4.29 4.05 1bljA12 GLU 12 HB2 -0.23 -0.03 0.06 -0.04 2.09 1.85 1bljA12 GLU 12 HB3 -0.07 -0.07 0.20 -0.04 1.99 2.01 1bljA12 GLU 12 HG2 -0.04 0.07 0.03 -0.04 2.34 2.37 1bljA12 GLU 12 HG3 -0.09 -0.13 0.07 -0.04 2.34 2.15 1bljA12 LYS 13 H -0.06 0.12 0.12 -0.55 8.42 8.05 1bljA12 LYS 13 HA -0.59 0.21 0.71 -0.75 4.32 3.90 1bljA12 LYS 13 HB2 -0.03 0.13 -0.07 -0.04 1.87 1.86 1bljA12 LYS 13 HB3 -0.13 0.03 -0.01 -0.04 1.79 1.64 1bljA12 LYS 13 HG2 -0.01 -0.10 -0.51 -0.04 1.46 0.80 1bljA12 LYS 13 HG3 0.00 0.02 -0.68 -0.04 1.46 0.77 1bljA12 LYS 13 HD2 -0.25 -0.07 -0.01 -0.04 1.69 1.32 1bljA12 LYS 13 HD3 0.12 0.02 -0.11 -0.04 1.68 1.67 1bljA12 LYS 13 HE2 0.12 -0.14 0.14 -0.04 2.99 3.07 1bljA12 LYS 13 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.96 1bljA12 TRP 14 H 0.05 -0.01 0.04 -0.55 7.97 7.50 1bljA12 TRP 14 HA -0.00 0.18 0.12 -0.75 4.62 4.16 1bljA12 TRP 14 HB2 0.16 0.02 -0.03 -0.04 3.23 3.34 1bljA12 TRP 14 HB3 0.00 -0.00 0.06 -0.04 3.23 3.24 1bljA12 TRP 14 HD1 -0.04 0.04 0.02 -0.04 7.22 7.19 1bljA12 TRP 14 HE1 -0.05 0.04 -0.04 -0.04 10.20 10.11 1bljA12 TRP 14 HE3 0.16 0.03 -0.45 -0.04 7.59 7.30 1bljA12 TRP 14 HZ2 -0.10 -0.03 -0.09 -0.04 7.44 7.18 1bljA12 TRP 14 HZ3 0.03 0.01 -0.10 -0.04 7.13 7.04 1bljA12 TRP 14 HH2 -0.21 -0.14 -0.12 -0.04 7.19 6.68 1bljA12 PHE 15 H -0.23 0.02 -0.39 -0.55 8.34 7.18 1bljA12 PHE 15 HA 0.04 0.22 0.90 -0.75 4.62 5.02 1bljA12 PHE 15 HB2 -1.25 -0.07 -0.11 -0.04 3.15 1.68 1bljA12 PHE 15 HB3 -0.49 -0.02 -0.04 -0.04 3.06 2.46 1bljA12 PHE 15 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 1bljA12 PHE 15 HE2 -0.35 -0.03 -0.04 -0.04 7.38 6.92 1bljA12 PHE 15 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 1bljA12 PHE 16 H -0.34 0.49 0.21 -0.55 8.34 8.15 1bljA12 PHE 16 HA -0.14 0.13 0.59 -0.75 4.62 4.45 1bljA12 PHE 16 HB2 -0.04 -0.03 -0.16 -0.04 3.15 2.88 1bljA12 PHE 16 HB3 -0.06 -0.20 -0.06 -0.04 3.06 2.69 1bljA12 PHE 16 HD2 -0.01 0.00 0.05 -0.04 7.28 7.28 1bljA12 PHE 16 HE2 0.01 0.05 -0.01 -0.04 7.38 7.39 1bljA12 PHE 16 HZ 0.02 0.05 -0.00 -0.04 7.32 7.34 1bljA12 ARG 17 H -0.03 0.13 0.10 -0.55 8.46 8.11 1bljA12 ARG 17 HA -0.05 0.16 0.53 -0.75 4.34 4.22 1bljA12 ARG 17 HB2 -0.09 -0.07 0.18 -0.04 1.90 1.88 1bljA12 ARG 17 HB3 -0.07 0.08 0.05 -0.04 1.80 1.83 1bljA12 ARG 17 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 1bljA12 ARG 17 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1bljA12 ARG 17 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.14 1bljA12 ARG 17 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 1bljA12 THR 18 H -0.09 0.11 -0.05 -0.55 8.28 7.70 1bljA12 THR 18 HA -0.07 -0.06 0.50 -0.75 4.39 4.01 1bljA12 THR 18 HB -0.17 0.12 0.19 -0.04 4.32 4.42 1bljA12 THR 18 HG23 -0.10 0.00 -0.19 -0.04 1.22 0.89 1bljA12 ILE 19 H 0.01 0.09 0.04 -0.55 8.25 7.84 1bljA12 ILE 19 HA -0.08 0.14 0.65 -0.75 4.18 4.14 1bljA12 ILE 19 HB -0.12 -0.00 0.09 -0.04 1.89 1.81 1bljA12 ILE 19 HG12 -0.03 -0.13 0.08 -0.04 1.49 1.37 1bljA12 ILE 19 HG13 -0.16 0.04 0.06 -0.04 1.21 1.11 1bljA12 ILE 19 HG23 0.16 0.04 -0.12 -0.04 0.93 0.96 1bljA12 ILE 19 HD13 0.03 0.03 -0.15 -0.04 0.88 0.74 1bljA12 SER 20 H -0.02 0.11 0.16 -0.55 8.46 8.16 1bljA12 SER 20 HA -0.01 0.24 0.42 -0.75 4.49 4.38 1bljA12 SER 20 HB2 -0.02 0.13 0.13 -0.04 3.95 4.15 1bljA12 SER 20 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1bljA12 ARG 21 H 0.00 0.23 0.16 -0.55 8.46 8.30 1bljA12 ARG 21 HA 0.07 0.12 0.35 -0.75 4.34 4.13 1bljA12 ARG 21 HB2 -0.02 0.05 0.15 -0.04 1.90 2.04 1bljA12 ARG 21 HB3 0.00 -0.00 0.11 -0.04 1.80 1.87 1bljA12 ARG 21 HG2 0.14 0.01 -0.11 -0.04 1.67 1.67 1bljA12 ARG 21 HG3 0.08 0.02 0.02 -0.04 1.67 1.74 1bljA12 ARG 21 HD2 -0.40 0.04 -0.04 -0.04 3.22 2.78 1bljA12 ARG 21 HD3 -0.19 0.01 -0.01 -0.04 3.22 2.99 1bljA12 LYS 22 H 0.02 0.11 -0.16 -0.55 8.42 7.83 1bljA12 LYS 22 HA 0.04 0.14 0.27 -0.75 4.32 4.02 1bljA12 LYS 22 HB2 0.02 0.08 0.05 -0.04 1.87 1.99 1bljA12 LYS 22 HB3 0.01 0.02 0.06 -0.04 1.79 1.85 1bljA12 LYS 22 HG2 0.01 0.05 -0.32 -0.04 1.46 1.16 1bljA12 LYS 22 HG3 0.01 0.07 -0.05 -0.04 1.46 1.44 1bljA12 LYS 22 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1bljA12 LYS 22 HD3 0.01 -0.26 -0.08 -0.04 1.68 1.31 1bljA12 LYS 22 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1bljA12 LYS 22 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1bljA12 ASP 23 H 0.03 0.14 -0.69 -0.55 8.40 7.34 1bljA12 ASP 23 HA 0.03 0.18 0.49 -0.75 4.63 4.57 1bljA12 ASP 23 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 1bljA12 ASP 23 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 1bljA12 ALA 24 H 0.07 0.50 -0.07 -0.55 8.40 8.36 1bljA12 ALA 24 HA 0.15 0.10 0.39 -0.75 4.34 4.22 1bljA12 ALA 24 HB3 0.11 0.02 0.02 -0.04 1.41 1.51 1bljA12 GLU 25 H 0.06 0.42 -0.29 -0.55 8.60 8.25 1bljA12 GLU 25 HA 0.02 0.04 0.41 -0.75 4.29 4.01 1bljA12 GLU 25 HB2 0.05 0.05 0.05 -0.04 2.09 2.20 1bljA12 GLU 25 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 1bljA12 GLU 25 HG2 0.10 -0.03 -0.07 -0.04 2.34 2.29 1bljA12 GLU 25 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1bljA12 ARG 26 H 0.05 0.16 -0.54 -0.55 8.46 7.57 1bljA12 ARG 26 HA 0.03 0.07 0.36 -0.75 4.34 4.04 1bljA12 ARG 26 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 1bljA12 ARG 26 HB3 0.03 0.13 0.22 -0.04 1.80 2.14 1bljA12 ARG 26 HG2 0.05 0.11 -0.10 -0.04 1.67 1.69 1bljA12 ARG 26 HG3 0.04 -0.02 -0.14 -0.04 1.67 1.50 1bljA12 ARG 26 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17 1bljA12 ARG 26 HD3 0.04 -0.10 0.13 -0.04 3.22 3.25 1bljA12 GLN 27 H 0.06 0.24 -0.50 -0.55 8.47 7.73 1bljA12 GLN 27 HA 0.06 0.07 0.38 -0.75 4.36 4.11 1bljA12 GLN 27 HB2 0.09 0.13 0.10 -0.04 2.15 2.43 1bljA12 GLN 27 HB3 0.08 -0.02 -0.03 -0.04 2.02 2.01 1bljA12 GLN 27 HG2 0.11 0.18 0.04 -0.04 2.40 2.69 1bljA12 GLN 27 HG3 0.22 -0.07 -0.00 -0.04 2.39 2.50 1bljA12 GLN 27 HE21 0.07 -0.05 -0.07 -0.04 6.97 6.88 1bljA12 GLN 27 HE22 0.06 0.06 -0.15 -0.04 7.69 7.62 1bljA12 LEU 28 H 0.05 0.37 -0.09 -0.55 8.37 8.15 1bljA12 LEU 28 HA 0.04 0.09 0.43 -0.75 4.35 4.15 1bljA12 LEU 28 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.50 1bljA12 LEU 28 HB3 0.04 -0.02 -0.14 -0.04 1.64 1.48 1bljA12 LEU 28 HG 0.05 0.08 -0.14 -0.04 1.64 1.59 1bljA12 LEU 28 HD13 0.06 -0.04 -0.33 -0.04 0.93 0.58 1bljA12 LEU 28 HD23 0.07 0.06 -0.39 -0.04 0.89 0.59 1bljA12 LEU 29 H 0.02 0.52 -0.20 -0.55 8.37 8.17 1bljA12 LEU 29 HA 0.01 0.05 0.24 -0.75 4.35 3.90 1bljA12 LEU 29 HB2 0.02 0.08 -0.01 -0.04 1.64 1.69 1bljA12 LEU 29 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 1bljA12 LEU 29 HG 0.01 -0.08 -0.07 -0.04 1.64 1.46 1bljA12 LEU 29 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1bljA12 LEU 29 HD23 0.00 -0.00 -0.23 -0.04 0.89 0.62 1bljA12 ALA 30 H 0.03 0.07 -0.98 -0.55 8.40 6.97 1bljA12 ALA 30 HA 0.02 0.03 0.39 -0.75 4.34 4.02 1bljA12 ALA 30 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 1bljA12 PRO 31 HA 0.01 0.17 0.40 -0.51 4.44 4.52 1bljA12 PRO 31 HB2 0.01 -0.00 0.10 -0.04 2.28 2.34 1bljA12 PRO 31 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1bljA12 PRO 31 HG2 0.01 0.01 0.00 -0.04 2.03 2.01 1bljA12 PRO 31 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1bljA12 PRO 31 HD2 0.02 0.06 0.21 -0.04 3.68 3.92 1bljA12 PRO 31 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1bljA12 MET 32 H 0.02 0.05 -0.72 -0.55 8.47 7.27 1bljA12 MET 32 HA 0.01 0.03 0.40 -0.75 4.52 4.21 1bljA12 MET 32 HB2 0.02 0.10 0.03 -0.04 2.15 2.26 1bljA12 MET 32 HB3 0.02 -0.09 0.02 -0.04 2.03 1.94 1bljA12 MET 32 HG2 0.02 -0.01 -0.03 -0.04 2.63 2.57 1bljA12 MET 32 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.49 1bljA12 MET 32 HE3 0.04 0.04 0.02 -0.04 2.10 2.16 1bljA12 ASN 33 H 0.02 0.35 -0.13 -0.55 8.53 8.22 1bljA12 ASN 33 HA 0.01 0.15 0.64 -0.75 4.76 4.80 1bljA12 ASN 33 HB2 0.02 0.04 0.05 -0.04 2.88 2.95 1bljA12 ASN 33 HB3 0.01 -0.08 0.21 -0.04 2.79 2.89 1bljA12 ASN 33 HD21 0.00 0.05 -0.07 -0.04 7.03 6.97 1bljA12 ASN 33 HD22 0.01 -0.00 -0.26 -0.04 7.74 7.45 1bljA12 LYS 34 H 0.01 0.20 0.20 -0.55 8.42 8.28 1bljA12 LYS 34 HA 0.01 0.17 0.45 -0.75 4.32 4.20 1bljA12 LYS 34 HB2 0.00 -0.11 0.14 -0.04 1.87 1.86 1bljA12 LYS 34 HB3 0.01 0.18 0.02 -0.04 1.79 1.95 1bljA12 LYS 34 HG2 -0.00 0.00 -0.11 -0.04 1.46 1.31 1bljA12 LYS 34 HG3 0.00 -0.06 -0.31 -0.04 1.46 1.04 1bljA12 LYS 34 HD2 -0.01 -0.06 -0.35 -0.04 1.69 1.23 1bljA12 LYS 34 HD3 -0.01 0.06 -0.13 -0.04 1.68 1.56 1bljA12 LYS 34 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1bljA12 LYS 34 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1bljA12 ALA 35 H 0.01 0.12 0.13 -0.55 8.40 8.11 1bljA12 ALA 35 HA 0.03 0.06 0.47 -0.75 4.34 4.15 1bljA12 ALA 35 HB3 0.01 -0.00 0.17 -0.04 1.41 1.55 1bljA12 GLY 36 H 0.07 0.03 0.07 -0.55 8.43 8.05 1bljA12 GLY 36 HA2 -0.03 0.06 0.09 -0.51 4.01 3.61 1bljA12 GLY 36 HA3 -0.07 0.15 0.84 -0.51 4.01 4.41 1bljA12 SER 37 H -0.00 0.53 0.04 -0.55 8.46 8.48 1bljA12 SER 37 HA -0.02 -0.03 0.29 -0.75 4.49 3.97 1bljA12 SER 37 HB2 0.05 -0.15 0.11 -0.04 3.95 3.92 1bljA12 SER 37 HB3 0.02 0.27 0.24 -0.04 3.93 4.41 1bljA12 PHE 38 H 0.13 -0.01 0.26 -0.55 8.34 8.16 1bljA12 PHE 38 HA 0.00 0.39 1.05 -0.75 4.62 5.31 1bljA12 PHE 38 HB2 0.04 -0.13 -0.04 -0.04 3.15 2.99 1bljA12 PHE 38 HB3 0.02 0.12 0.16 -0.04 3.06 3.33 1bljA12 PHE 38 HD2 -0.15 -0.01 -0.23 -0.04 7.28 6.86 1bljA12 PHE 38 HE2 -0.19 -0.03 -0.14 -0.04 7.38 6.97 1bljA12 PHE 38 HZ -0.18 -0.04 -0.11 -0.04 7.32 6.94 1bljA12 LEU 39 H 0.12 0.56 0.38 -0.55 8.37 8.89 1bljA12 LEU 39 HA -0.01 0.31 0.54 -0.75 4.35 4.44 1bljA12 LEU 39 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 1bljA12 LEU 39 HB3 0.08 -0.13 -0.09 -0.04 1.64 1.45 1bljA12 LEU 39 HG 0.08 -0.00 0.00 -0.04 1.64 1.68 1bljA12 LEU 39 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 1bljA12 LEU 39 HD23 -0.00 0.06 -0.12 -0.04 0.89 0.78 1bljA12 ILE 40 H 0.10 0.20 -0.07 -0.55 8.25 7.93 1bljA12 ILE 40 HA 0.11 0.15 0.87 -0.75 4.18 4.56 1bljA12 ILE 40 HB 0.36 0.10 -0.12 -0.04 1.89 2.19 1bljA12 ILE 40 HG12 0.05 -0.06 0.06 -0.04 1.49 1.49 1bljA12 ILE 40 HG13 0.01 0.09 0.23 -0.04 1.21 1.50 1bljA12 ILE 40 HG23 0.37 -0.07 0.17 -0.04 0.93 1.36 1bljA12 ILE 40 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.69 1bljA12 ARG 41 H 0.13 0.10 -0.00 -0.55 8.46 8.14 1bljA12 ARG 41 HA 0.11 0.16 0.63 -0.75 4.34 4.48 1bljA12 ARG 41 HB2 0.07 -0.21 0.06 -0.04 1.90 1.78 1bljA12 ARG 41 HB3 0.13 -0.06 -0.02 -0.04 1.80 1.81 1bljA12 ARG 41 HG2 0.07 -0.04 -0.12 -0.04 1.67 1.54 1bljA12 ARG 41 HG3 0.06 -0.08 -0.07 -0.04 1.67 1.54 1bljA12 ARG 41 HD2 -0.04 0.19 -0.44 -0.04 3.22 2.89 1bljA12 ARG 41 HD3 -0.02 0.04 -0.12 -0.04 3.22 3.08 1bljA12 GLU 42 H -0.22 0.41 0.36 -0.55 8.60 8.60 1bljA12 GLU 42 HA -0.89 0.03 0.64 -0.75 4.29 3.32 1bljA12 GLU 42 HB2 -1.15 0.16 0.14 -0.04 2.09 1.20 1bljA12 GLU 42 HB3 -1.34 0.16 0.21 -0.04 1.99 0.98 1bljA12 GLU 42 HG2 -0.27 0.01 -0.12 -0.04 2.34 1.91 1bljA12 GLU 42 HG3 -0.25 -0.18 -0.49 -0.04 2.34 1.37 1bljA12 SER 43 H -0.29 0.73 0.19 -0.55 8.46 8.54 1bljA12 SER 43 HA -0.08 0.08 0.69 -0.75 4.49 4.42 1bljA12 SER 43 HB2 -0.03 0.13 -0.07 -0.04 3.95 3.94 1bljA12 SER 43 HB3 -0.05 0.05 0.04 -0.04 3.93 3.93 1bljA12 GLU 44 H -0.09 0.34 0.09 -0.55 8.60 8.39 1bljA12 GLU 44 HA -0.10 0.11 0.17 -0.75 4.29 3.72 1bljA12 GLU 44 HB2 -0.05 0.02 0.08 -0.04 2.09 2.09 1bljA12 GLU 44 HB3 -0.08 0.03 0.08 -0.04 1.99 1.98 1bljA12 GLU 44 HG2 -0.06 0.04 0.12 -0.04 2.34 2.40 1bljA12 GLU 44 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.21 1bljA12 SER 45 H -0.05 -0.04 -0.78 -0.55 8.46 7.05 1bljA12 SER 45 HA -0.02 0.06 0.45 -0.75 4.49 4.22 1bljA12 SER 45 HB2 -0.02 0.00 -0.00 -0.04 3.95 3.90 1bljA12 SER 45 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.86 1bljA12 ASN 46 H -0.04 0.54 0.12 -0.55 8.53 8.60 1bljA12 ASN 46 HA -0.00 0.14 0.76 -0.75 4.76 4.90 1bljA12 ASN 46 HB2 0.02 -0.08 0.05 -0.04 2.88 2.84 1bljA12 ASN 46 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1bljA12 ASN 46 HD21 -0.02 -0.32 -0.11 -0.04 7.03 6.53 1bljA12 ASN 46 HD22 -0.07 0.16 0.23 -0.04 7.74 8.03 1bljA12 LYS 47 H 0.02 0.16 0.09 -0.55 8.42 8.14 1bljA12 LYS 47 HA 0.02 0.22 0.85 -0.75 4.32 4.66 1bljA12 LYS 47 HB2 0.04 0.02 0.17 -0.04 1.87 2.06 1bljA12 LYS 47 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1bljA12 LYS 47 HG2 0.03 -0.03 0.15 -0.04 1.46 1.57 1bljA12 LYS 47 HG3 0.03 0.02 0.10 -0.04 1.46 1.56 1bljA12 LYS 47 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1bljA12 LYS 47 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1bljA12 LYS 47 HE2 0.02 -0.07 0.10 -0.04 2.99 2.99 1bljA12 LYS 47 HE3 0.02 0.00 0.05 -0.04 2.99 3.02 1bljA12 GLY 48 H 0.05 0.28 -0.26 -0.55 8.43 7.95 1bljA12 GLY 48 HA2 0.32 0.06 0.25 -0.51 4.01 4.13 1bljA12 GLY 48 HA3 0.15 0.15 0.61 -0.51 4.01 4.41 1bljA12 ALA 49 H 0.09 -0.04 0.05 -0.55 8.40 7.95 1bljA12 ALA 49 HA 0.33 0.22 0.71 -0.75 4.34 4.84 1bljA12 ALA 49 HB3 0.06 -0.02 0.15 -0.04 1.41 1.56 1bljA12 PHE 50 H 0.37 0.72 0.35 -0.55 8.34 9.23 1bljA12 PHE 50 HA 0.06 -0.03 0.97 -0.75 4.62 4.87 1bljA12 PHE 50 HB2 0.07 -0.00 0.02 -0.04 3.15 3.19 1bljA12 PHE 50 HB3 0.04 0.06 0.07 -0.04 3.06 3.18 1bljA12 PHE 50 HD2 0.15 0.07 -0.54 -0.04 7.28 6.91 1bljA12 PHE 50 HE2 -0.10 0.15 0.01 -0.04 7.38 7.40 1bljA12 PHE 50 HZ 0.15 -0.05 0.00 -0.04 7.32 7.37 1bljA12 SER 51 H 0.24 0.49 0.28 -0.55 8.46 8.93 1bljA12 SER 51 HA 0.10 0.21 0.73 -0.75 4.49 4.77 1bljA12 SER 51 HB2 0.09 -0.09 -0.07 -0.04 3.95 3.83 1bljA12 SER 51 HB3 0.07 -0.05 0.07 -0.04 3.93 3.98 1bljA12 LEU 52 H 0.08 0.14 0.23 -0.55 8.37 8.28 1bljA12 LEU 52 HA -0.05 0.19 0.97 -0.75 4.35 4.72 1bljA12 LEU 52 HB2 -0.10 0.05 -0.16 -0.04 1.64 1.39 1bljA12 LEU 52 HB3 0.02 -0.11 0.14 -0.04 1.64 1.65 1bljA12 LEU 52 HG -0.61 -0.04 -0.34 -0.04 1.64 0.61 1bljA12 LEU 52 HD13 -0.83 0.03 0.07 -0.04 0.93 0.16 1bljA12 LEU 52 HD23 -0.63 -0.01 -0.12 -0.04 0.89 0.08 1bljA12 SER 53 H -0.05 0.33 0.16 -0.55 8.46 8.34 1bljA12 SER 53 HA -0.15 0.40 0.87 -0.75 4.49 4.86 1bljA12 SER 53 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 1bljA12 SER 53 HB3 -0.08 0.05 0.06 -0.04 3.93 3.93 1bljA12 VAL 54 H -0.09 0.13 0.25 -0.55 8.24 7.98 1bljA12 VAL 54 HA 0.14 0.43 0.75 -0.75 4.13 4.69 1bljA12 VAL 54 HB 0.10 -0.06 -0.18 -0.04 2.12 1.94 1bljA12 VAL 54 HG13 0.27 0.06 -0.19 -0.04 0.97 1.07 1bljA12 VAL 54 HG23 -0.36 0.04 -0.39 -0.04 0.95 0.20 1bljA12 LYS 55 H 0.08 0.24 0.00 -0.55 8.42 8.19 1bljA12 LYS 55 HA 0.00 0.12 0.58 -0.75 4.32 4.27 1bljA12 LYS 55 HB2 0.03 0.07 -0.10 -0.04 1.87 1.82 1bljA12 LYS 55 HB3 0.03 -0.17 -0.16 -0.04 1.79 1.45 1bljA12 LYS 55 HG2 0.01 -0.26 -0.08 -0.04 1.46 1.09 1bljA12 LYS 55 HG3 0.01 0.28 -0.17 -0.04 1.46 1.54 1bljA12 LYS 55 HD2 0.01 -0.11 -0.47 -0.04 1.69 1.09 1bljA12 LYS 55 HD3 0.02 0.08 -0.15 -0.04 1.68 1.59 1bljA12 LYS 55 HE2 0.01 0.23 -0.08 -0.04 2.99 3.11 1bljA12 LYS 55 HE3 0.01 -0.15 -0.03 -0.04 2.99 2.78 1bljA12 ASP 56 H -0.02 0.11 -0.34 -0.55 8.40 7.60 1bljA12 ASP 56 HA 0.01 0.14 0.82 -0.75 4.63 4.85 1bljA12 ASP 56 HB2 -0.00 0.00 -0.07 -0.04 2.71 2.60 1bljA12 ASP 56 HB3 -0.03 0.13 -0.01 -0.04 2.70 2.75 1bljA12 ILE 57 H 0.01 0.22 0.19 -0.55 8.25 8.12 1bljA12 ILE 57 HA 0.00 0.04 0.75 -0.75 4.18 4.22 1bljA12 ILE 57 HB 0.00 0.00 0.19 -0.04 1.89 2.04 1bljA12 ILE 57 HG12 0.01 0.02 0.13 -0.04 1.49 1.60 1bljA12 ILE 57 HG13 0.00 0.03 0.06 -0.04 1.21 1.27 1bljA12 ILE 57 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1bljA12 ILE 57 HD13 0.01 0.01 -0.15 -0.04 0.88 0.70 1bljA12 THR 58 H 0.00 0.17 0.19 -0.55 8.28 8.10 1bljA12 THR 58 HA 0.00 0.20 0.74 -0.75 4.39 4.58 1bljA12 THR 58 HB -0.00 0.10 -0.22 -0.04 4.32 4.16 1bljA12 THR 58 HG23 -0.00 0.03 -0.34 -0.04 1.22 0.87 1bljA12 THR 59 H 0.00 0.19 0.09 -0.55 8.28 8.01 1bljA12 THR 59 HA 0.00 0.18 0.66 -0.75 4.39 4.48 1bljA12 THR 59 HB 0.00 0.02 0.06 -0.04 4.32 4.36 1bljA12 THR 59 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1bljA12 GLN 60 H 0.00 0.07 -0.41 -0.55 8.47 7.59 1bljA12 GLN 60 HA 0.00 0.20 0.82 -0.75 4.36 4.63 1bljA12 GLN 60 HB2 0.00 0.01 0.11 -0.04 2.15 2.22 1bljA12 GLN 60 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1bljA12 GLN 60 HG2 0.00 -0.11 -0.46 -0.04 2.40 1.80 1bljA12 GLN 60 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.29 1bljA12 GLN 60 HE21 0.00 0.30 -0.00 -0.04 6.97 7.23 1bljA12 GLN 60 HE22 0.00 -0.05 0.04 -0.04 7.69 7.64 1bljA12 GLY 61 H 0.00 0.13 -0.32 -0.55 8.43 7.70 1bljA12 GLY 61 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 1bljA12 GLY 61 HA3 0.00 0.14 0.51 -0.51 4.01 4.15 1bljA12 GLU 62 H 0.00 0.05 0.12 -0.55 8.60 8.22 1bljA12 GLU 62 HA 0.00 -0.13 0.42 -0.75 4.29 3.83 1bljA12 GLU 62 HB2 0.00 -0.05 0.19 -0.04 2.09 2.20 1bljA12 GLU 62 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 1bljA12 GLU 62 HG2 0.00 0.16 -0.02 -0.04 2.34 2.45 1bljA12 GLU 62 HG3 0.00 -0.18 0.17 -0.04 2.34 2.30 1bljA12 VAL 63 H -0.00 0.58 0.31 -0.55 8.24 8.58 1bljA12 VAL 63 HA -0.01 0.16 0.86 -0.75 4.13 4.39 1bljA12 VAL 63 HB -0.02 -0.17 0.26 -0.04 2.12 2.14 1bljA12 VAL 63 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 1bljA12 VAL 63 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.89 1bljA12 VAL 64 H -0.05 0.17 0.24 -0.55 8.24 8.05 1bljA12 VAL 64 HA -0.05 0.11 0.92 -0.75 4.13 4.36 1bljA12 VAL 64 HB -0.06 -0.03 0.04 -0.04 2.12 2.03 1bljA12 VAL 64 HG13 -0.15 0.02 0.07 -0.04 0.97 0.87 1bljA12 VAL 64 HG23 -0.01 0.04 -0.26 -0.04 0.95 0.68 1bljA12 LYS 65 H -0.21 0.21 0.39 -0.55 8.42 8.26 1bljA12 LYS 65 HA -0.30 0.14 0.51 -0.75 4.32 3.91 1bljA12 LYS 65 HB2 -0.20 0.02 0.03 -0.04 1.87 1.68 1bljA12 LYS 65 HB3 -0.34 -0.05 0.22 -0.04 1.79 1.58 1bljA12 LYS 65 HG2 -0.06 -0.00 -0.02 -0.04 1.46 1.33 1bljA12 LYS 65 HG3 -0.09 0.22 -0.01 -0.04 1.46 1.54 1bljA12 LYS 65 HD2 -0.03 -0.10 -0.61 -0.04 1.69 0.92 1bljA12 LYS 65 HD3 -0.01 -0.05 -0.17 -0.04 1.68 1.41 1bljA12 LYS 65 HE2 0.17 -0.05 -0.25 -0.04 2.99 2.81 1bljA12 LYS 65 HE3 0.06 0.09 -0.18 -0.04 2.99 2.93 1bljA12 HIS 66 H -0.35 0.20 0.13 -0.55 8.41 7.85 1bljA12 HIS 66 HA -0.07 0.18 0.67 -0.75 4.63 4.65 1bljA12 HIS 66 HB2 -0.13 0.01 0.11 -0.04 3.26 3.22 1bljA12 HIS 66 HB3 -0.07 -0.01 -0.02 -0.04 3.20 3.05 1bljA12 HIS 66 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.81 1bljA12 HIS 66 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.57 1bljA12 TYR 67 H 0.12 0.30 0.30 -0.55 8.29 8.46 1bljA12 TYR 67 HA -0.00 0.19 1.00 -0.75 4.56 4.99 1bljA12 TYR 67 HB2 -0.10 -0.02 0.02 -0.04 3.06 2.92 1bljA12 TYR 67 HB3 -0.03 0.08 0.01 -0.04 2.98 3.00 1bljA12 TYR 67 HD2 -0.12 0.12 -0.01 -0.04 7.15 7.11 1bljA12 TYR 67 HE2 -0.10 0.06 -0.04 -0.04 6.85 6.73 1bljA12 LYS 68 H 0.10 0.21 0.18 -0.55 8.42 8.35 1bljA12 LYS 68 HA 0.06 0.11 0.76 -0.75 4.32 4.50 1bljA12 LYS 68 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1bljA12 LYS 68 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1bljA12 LYS 68 HG2 0.02 -0.00 0.07 -0.04 1.46 1.51 1bljA12 LYS 68 HG3 0.04 0.03 0.24 -0.04 1.46 1.73 1bljA12 LYS 68 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.57 1bljA12 LYS 68 HD3 -0.11 0.01 -0.30 -0.04 1.68 1.24 1bljA12 LYS 68 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1bljA12 LYS 68 HE3 -0.06 -0.03 -0.06 -0.04 2.99 2.80 1bljA12 ILE 69 H 0.09 0.34 0.08 -0.55 8.25 8.22 1bljA12 ILE 69 HA 0.06 0.27 0.75 -0.75 4.18 4.51 1bljA12 ILE 69 HB 0.24 0.01 -0.02 -0.04 1.89 2.07 1bljA12 ILE 69 HG12 0.10 0.11 -0.26 -0.04 1.49 1.40 1bljA12 ILE 69 HG13 0.22 -0.18 -0.31 -0.04 1.21 0.90 1bljA12 ILE 69 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 1bljA12 ILE 69 HD13 0.00 0.05 -0.18 -0.04 0.88 0.71 1bljA12 ARG 70 H -0.23 0.50 0.21 -0.55 8.46 8.39 1bljA12 ARG 70 HA 0.01 0.05 0.66 -0.75 4.34 4.31 1bljA12 ARG 70 HB2 -0.81 0.06 0.07 -0.04 1.90 1.18 1bljA12 ARG 70 HB3 -0.10 -0.00 -0.08 -0.04 1.80 1.58 1bljA12 ARG 70 HG2 -0.08 -0.01 -0.00 -0.04 1.67 1.53 1bljA12 ARG 70 HG3 -0.31 0.06 -0.04 -0.04 1.67 1.33 1bljA12 ARG 70 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.20 1bljA12 ARG 70 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1bljA12 SER 71 H 0.02 0.11 0.07 -0.55 8.46 8.12 1bljA12 SER 71 HA -0.38 0.48 1.06 -0.75 4.49 4.90 1bljA12 SER 71 HB2 -0.14 0.04 -0.04 -0.04 3.95 3.76 1bljA12 SER 71 HB3 -0.03 0.29 -0.10 -0.04 3.93 4.05 1bljA12 LEU 72 H -0.14 0.47 -0.21 -0.55 8.37 7.94 1bljA12 LEU 72 HA 0.01 0.14 0.74 -0.75 4.35 4.49 1bljA12 LEU 72 HB2 0.02 -0.17 -0.30 -0.04 1.64 1.15 1bljA12 LEU 72 HB3 0.04 0.00 -0.11 -0.04 1.64 1.53 1bljA12 LEU 72 HG 0.20 0.07 -0.26 -0.04 1.64 1.61 1bljA12 LEU 72 HD13 0.22 -0.01 -0.43 -0.04 0.93 0.67 1bljA12 LEU 72 HD23 0.16 0.05 -0.70 -0.04 0.89 0.36 1bljA12 ASP 73 H -0.00 0.20 0.15 -0.55 8.40 8.21 1bljA12 ASP 73 HA -0.02 0.18 0.48 -0.75 4.63 4.52 1bljA12 ASP 73 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1bljA12 ASP 73 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1bljA12 ASN 74 H -0.00 0.01 -0.17 -0.55 8.53 7.82 1bljA12 ASN 74 HA -0.01 0.25 0.70 -0.75 4.76 4.95 1bljA12 ASN 74 HB2 -0.01 0.06 0.10 -0.04 2.88 2.98 1bljA12 ASN 74 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 1bljA12 ASN 74 HD21 -0.02 0.05 -0.23 -0.04 7.03 6.79 1bljA12 ASN 74 HD22 -0.02 0.01 -0.16 -0.04 7.74 7.53 1bljA12 GLY 75 H -0.01 0.06 -0.57 -0.55 8.43 7.36 1bljA12 GLY 75 HA2 -0.01 0.18 0.40 -0.51 4.01 4.07 1bljA12 GLY 75 HA3 -0.00 0.01 0.15 -0.51 4.01 3.66 1bljA12 GLY 76 H -0.03 0.20 -0.02 -0.55 8.43 8.03 1bljA12 GLY 76 HA2 -0.15 0.08 0.36 -0.51 4.01 3.79 1bljA12 GLY 76 HA3 0.05 0.13 0.26 -0.51 4.01 3.94 1bljA12 TYR 77 H 0.20 0.82 0.60 -0.55 8.29 9.36 1bljA12 TYR 77 HA 0.12 0.30 0.75 -0.75 4.56 4.98 1bljA12 TYR 77 HB2 0.12 -0.08 -0.16 -0.04 3.06 2.90 1bljA12 TYR 77 HB3 0.09 -0.01 -0.06 -0.04 2.98 2.96 1bljA12 TYR 77 HD2 0.09 -0.05 -0.31 -0.04 7.15 6.84 1bljA12 TYR 77 HE2 0.13 0.05 0.00 -0.04 6.85 6.99 1bljA12 TYR 78 H 0.17 0.35 0.16 -0.55 8.29 8.41 1bljA12 TYR 78 HA 0.20 0.28 0.96 -0.75 4.56 5.25 1bljA12 TYR 78 HB2 0.06 0.19 -0.12 -0.04 3.06 3.14 1bljA12 TYR 78 HB3 0.05 -0.00 -0.23 -0.04 2.98 2.76 1bljA12 TYR 78 HD2 0.05 -0.05 -0.51 -0.04 7.15 6.61 1bljA12 TYR 78 HE2 0.04 0.00 -0.16 -0.04 6.85 6.69 1bljA12 ILE 79 H 0.32 0.39 0.24 -0.55 8.25 8.64 1bljA12 ILE 79 HA 0.10 0.47 0.94 -0.75 4.18 4.94 1bljA12 ILE 79 HB 0.15 -0.01 0.06 -0.04 1.89 2.05 1bljA12 ILE 79 HG12 0.22 -0.04 -0.04 -0.04 1.49 1.59 1bljA12 ILE 79 HG13 0.25 0.08 0.04 -0.04 1.21 1.53 1bljA12 ILE 79 HG23 0.10 -0.03 -0.28 -0.04 0.93 0.68 1bljA12 ILE 79 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.78 1bljA12 SER 80 H 0.35 0.29 0.14 -0.55 8.46 8.68 1bljA12 SER 80 HA 0.27 0.15 0.39 -0.75 4.49 4.55 1bljA12 SER 80 HB2 0.16 0.13 -0.19 -0.04 3.95 4.00 1bljA12 SER 80 HB3 0.14 -0.05 0.07 -0.04 3.93 4.05 1bljA12 PRO 81 HA -0.68 0.08 0.19 -0.51 4.44 3.52 1bljA12 PRO 81 HB2 -0.22 0.06 -0.02 -0.04 2.28 2.06 1bljA12 PRO 81 HB3 -0.66 0.03 0.05 -0.04 2.02 1.41 1bljA12 PRO 81 HG2 -0.07 0.06 0.04 -0.04 2.03 2.03 1bljA12 PRO 81 HG3 -0.12 0.05 0.01 -0.04 2.03 1.94 1bljA12 PRO 81 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 1bljA12 PRO 81 HD3 0.17 0.17 0.16 -0.04 3.65 4.11 1bljA12 ARG 82 H -0.03 0.07 -0.39 -0.55 8.46 7.56 1bljA12 ARG 82 HA -0.09 0.18 0.66 -0.75 4.34 4.34 1bljA12 ARG 82 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 1bljA12 ARG 82 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.72 1bljA12 ARG 82 HG2 0.01 0.06 -0.20 -0.04 1.67 1.51 1bljA12 ARG 82 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1bljA12 ARG 82 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1bljA12 ARG 82 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.09 1bljA12 ILE 83 H -0.01 0.30 -0.32 -0.55 8.25 7.68 1bljA12 ILE 83 HA -0.26 0.16 0.82 -0.75 4.18 4.16 1bljA12 ILE 83 HB 0.12 0.02 0.11 -0.04 1.89 2.10 1bljA12 ILE 83 HG12 0.11 -0.04 -0.00 -0.04 1.49 1.52 1bljA12 ILE 83 HG13 0.14 0.12 0.24 -0.04 1.21 1.67 1bljA12 ILE 83 HG23 0.05 0.02 -0.05 -0.04 0.93 0.91 1bljA12 ILE 83 HD13 0.26 0.02 0.04 -0.04 0.88 1.15 1bljA12 THR 84 H -0.37 0.21 -0.04 -0.55 8.28 7.53 1bljA12 THR 84 HA 0.02 0.20 0.85 -0.75 4.39 4.71 1bljA12 THR 84 HB -0.20 -0.00 -0.05 -0.04 4.32 4.03 1bljA12 THR 84 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1bljA12 PHE 85 H 0.09 0.47 0.33 -0.55 8.34 8.67 1bljA12 PHE 85 HA -0.01 0.16 0.75 -0.75 4.62 4.76 1bljA12 PHE 85 HB2 0.06 0.02 -0.00 -0.04 3.15 3.19 1bljA12 PHE 85 HB3 -0.00 -0.12 -0.05 -0.04 3.06 2.85 1bljA12 PHE 85 HD2 -0.05 0.01 -0.15 -0.04 7.28 7.05 1bljA12 PHE 85 HE2 -0.27 0.02 -0.06 -0.04 7.38 7.02 1bljA12 PHE 85 HZ -1.10 -0.02 -0.03 -0.04 7.32 6.12 1bljA12 PRO 86 HA 0.06 0.06 0.17 -0.51 4.44 4.23 1bljA12 PRO 86 HB2 0.06 0.02 0.02 -0.04 2.28 2.34 1bljA12 PRO 86 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 1bljA12 PRO 86 HG2 0.10 -0.05 0.01 -0.04 2.03 2.05 1bljA12 PRO 86 HG3 0.06 0.08 0.05 -0.04 2.03 2.17 1bljA12 PRO 86 HD2 0.21 0.09 0.20 -0.04 3.68 4.15 1bljA12 PRO 86 HD3 0.05 0.19 0.14 -0.04 3.65 3.99 1bljA12 THR 87 H 0.23 0.24 -0.53 -0.55 8.28 7.67 1bljA12 THR 87 HA 0.46 0.18 0.29 -0.75 4.39 4.57 1bljA12 THR 87 HB 0.14 0.32 0.10 -0.04 4.32 4.84 1bljA12 THR 87 HG23 0.09 -0.06 -0.25 -0.04 1.22 0.95 1bljA12 LEU 88 H -0.01 0.26 0.08 -0.55 8.37 8.16 1bljA12 LEU 88 HA -0.18 0.15 0.38 -0.75 4.35 3.95 1bljA12 LEU 88 HB2 0.23 0.03 0.04 -0.04 1.64 1.90 1bljA12 LEU 88 HB3 -0.39 0.00 -0.08 -0.04 1.64 1.14 1bljA12 LEU 88 HG 0.04 0.08 -0.02 -0.04 1.64 1.69 1bljA12 LEU 88 HD13 -0.27 0.01 -0.07 -0.04 0.93 0.57 1bljA12 LEU 88 HD23 -1.21 0.01 -0.03 -0.04 0.89 -0.37 1bljA12 GLN 89 H 0.10 0.11 -0.29 -0.55 8.47 7.85 1bljA12 GLN 89 HA -0.12 0.09 0.22 -0.75 4.36 3.79 1bljA12 GLN 89 HB2 0.11 0.08 -0.01 -0.04 2.15 2.29 1bljA12 GLN 89 HB3 0.39 0.04 0.03 -0.04 2.02 2.44 1bljA12 GLN 89 HG2 0.09 0.08 -0.03 -0.04 2.40 2.50 1bljA12 GLN 89 HG3 0.11 -0.08 0.00 -0.04 2.39 2.38 1bljA12 GLN 89 HE21 0.02 -0.02 -0.55 -0.04 6.97 6.37 1bljA12 GLN 89 HE22 0.03 0.04 -0.21 -0.04 7.69 7.51 1bljA12 ALA 90 H 0.01 0.14 -0.39 -0.55 8.40 7.61 1bljA12 ALA 90 HA -0.05 0.13 0.45 -0.75 4.34 4.12 1bljA12 ALA 90 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 1bljA12 LEU 91 H -0.32 0.32 -0.57 -0.55 8.37 7.24 1bljA12 LEU 91 HA -1.38 0.15 0.74 -0.75 4.35 3.10 1bljA12 LEU 91 HB2 -1.07 0.06 -0.04 -0.04 1.64 0.55 1bljA12 LEU 91 HB3 -0.36 0.06 0.14 -0.04 1.64 1.43 1bljA12 LEU 91 HG -0.18 -0.04 -0.09 -0.04 1.64 1.29 1bljA12 LEU 91 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1bljA12 LEU 91 HD23 -0.22 -0.01 -0.19 -0.04 0.89 0.44 1bljA12 VAL 92 H -0.41 0.45 0.07 -0.55 8.24 7.80 1bljA12 VAL 92 HA -0.30 0.10 0.51 -0.75 4.13 3.68 1bljA12 VAL 92 HB -0.70 0.04 -0.00 -0.04 2.12 1.42 1bljA12 VAL 92 HG13 -1.17 -0.00 -0.00 -0.04 0.97 -0.25 1bljA12 VAL 92 HG23 -1.37 -0.05 -0.22 -0.04 0.95 -0.74 1bljA12 GLN 93 H -0.29 -0.01 -0.53 -0.55 8.47 7.09 1bljA12 GLN 93 HA -0.15 0.17 0.67 -0.75 4.36 4.30 1bljA12 GLN 93 HB2 -0.07 0.01 0.03 -0.04 2.15 2.08 1bljA12 GLN 93 HB3 -0.09 0.16 0.07 -0.04 2.02 2.12 1bljA12 GLN 93 HG2 -0.09 0.10 -0.01 -0.04 2.40 2.37 1bljA12 GLN 93 HG3 -0.04 0.01 -0.28 -0.04 2.39 2.04 1bljA12 GLN 93 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 1bljA12 GLN 93 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1bljA12 HIS 94 H -0.28 0.02 -0.43 -0.55 8.41 7.17 1bljA12 HIS 94 HA -0.24 0.06 0.33 -0.75 4.63 4.03 1bljA12 HIS 94 HB2 -0.66 0.27 0.28 -0.04 3.26 3.11 1bljA12 HIS 94 HB3 -1.27 0.11 0.14 -0.04 3.20 2.13 1bljA12 HIS 94 HD2 0.06 0.01 0.07 -0.04 6.97 7.06 1bljA12 HIS 94 HE1 0.13 0.13 0.00 -0.04 7.75 7.96 1bljA12 TYR 95 H -0.52 0.36 -0.28 -0.55 8.29 7.30 1bljA12 TYR 95 HA -0.14 0.34 0.78 -0.75 4.56 4.78 1bljA12 TYR 95 HB2 -0.15 0.05 0.02 -0.04 3.06 2.94 1bljA12 TYR 95 HB3 -0.09 -0.12 0.15 -0.04 2.98 2.87 1bljA12 TYR 95 HD2 -0.05 0.06 -0.01 -0.04 7.15 7.11 1bljA12 TYR 95 HE2 -0.01 -0.05 -0.33 -0.04 6.85 6.42 1bljA12 SER 96 H -0.18 0.06 -0.72 -0.55 8.46 7.08 1bljA12 SER 96 HA -0.13 0.08 0.44 -0.75 4.49 4.13 1bljA12 SER 96 HB2 -0.12 0.08 0.10 -0.04 3.95 3.98 1bljA12 SER 96 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.86 1bljA12 LYS 97 H -0.12 0.17 -0.55 -0.55 8.42 7.37 1bljA12 LYS 97 HA -0.06 0.20 0.95 -0.75 4.32 4.65 1bljA12 LYS 97 HB2 -0.11 0.05 0.10 -0.04 1.87 1.87 1bljA12 LYS 97 HB3 -0.07 -0.06 -0.01 -0.04 1.79 1.61 1bljA12 LYS 97 HG2 -0.06 -0.05 -0.03 -0.04 1.46 1.28 1bljA12 LYS 97 HG3 -0.05 0.00 -0.02 -0.04 1.46 1.35 1bljA12 LYS 97 HD2 -0.07 0.08 -0.58 -0.04 1.69 1.07 1bljA12 LYS 97 HD3 -0.09 0.21 -0.13 -0.04 1.68 1.63 1bljA12 LYS 97 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 1bljA12 LYS 97 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1bljA12 LYS 98 H -0.09 0.28 0.19 -0.55 8.42 8.25 1bljA12 LYS 98 HA -0.02 0.23 0.72 -0.75 4.32 4.50 1bljA12 LYS 98 HB2 -0.02 -0.07 0.15 -0.04 1.87 1.89 1bljA12 LYS 98 HB3 -0.04 0.12 -0.18 -0.04 1.79 1.66 1bljA12 LYS 98 HG2 -0.02 -0.15 -0.21 -0.04 1.46 1.04 1bljA12 LYS 98 HG3 -0.03 0.04 -0.06 -0.04 1.46 1.37 1bljA12 LYS 98 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.53 1bljA12 LYS 98 HD3 -0.09 0.02 -0.10 -0.04 1.68 1.46 1bljA12 LYS 98 HE2 -0.22 0.03 0.18 -0.04 2.99 2.94 1bljA12 LYS 98 HE3 -0.20 -0.16 0.06 -0.04 2.99 2.65 1bljA12 GLY 99 H 0.01 0.23 0.07 -0.55 8.43 8.20 1bljA12 GLY 99 HA2 0.05 0.14 0.76 -0.51 4.01 4.45 1bljA12 GLY 99 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 1bljA12 ASP 100 H 0.16 0.41 -0.68 -0.55 8.40 7.74 1bljA12 ASP 100 HA 0.09 0.12 0.35 -0.75 4.63 4.44 1bljA12 ASP 100 HB2 -0.08 -0.02 -0.02 -0.04 2.71 2.54 1bljA12 ASP 100 HB3 -0.10 0.05 -0.02 -0.04 2.70 2.59 1bljA12 GLY 101 H 0.08 -0.02 -0.95 -0.55 8.43 6.99 1bljA12 GLY 101 HA2 0.11 0.07 0.29 -0.51 4.01 3.98 1bljA12 GLY 101 HA3 0.20 0.05 0.29 -0.51 4.01 4.04 1bljA12 LEU 102 H -0.27 -0.09 -0.05 -0.55 8.37 7.42 1bljA12 LEU 102 HA -0.15 0.21 0.80 -0.75 4.35 4.46 1bljA12 LEU 102 HB2 -0.36 0.03 -0.20 -0.04 1.64 1.07 1bljA12 LEU 102 HB3 -0.31 0.05 -0.08 -0.04 1.64 1.26 1bljA12 LEU 102 HG -1.83 -0.09 -0.18 -0.04 1.64 -0.50 1bljA12 LEU 102 HD13 -0.46 0.02 -0.11 -0.04 0.93 0.33 1bljA12 LEU 102 HD23 -1.37 0.05 -0.25 -0.04 0.89 -0.72 1bljA12 CYS 103 H 0.15 0.18 0.02 -0.55 8.50 8.30 1bljA12 CYS 103 HA 0.02 0.16 0.64 -0.75 4.58 4.65 1bljA12 CYS 103 HB2 0.03 0.03 0.15 -0.04 2.97 3.14 1bljA12 CYS 103 HB3 0.06 0.02 0.05 -0.04 2.97 3.06 1bljA12 GLN 104 H -0.02 0.28 -0.76 -0.55 8.47 7.42 1bljA12 GLN 104 HA -0.00 -0.07 0.31 -0.75 4.36 3.84 1bljA12 GLN 104 HB2 0.02 0.03 0.22 -0.04 2.15 2.38 1bljA12 GLN 104 HB3 0.01 0.12 -0.07 -0.04 2.02 2.03 1bljA12 GLN 104 HG2 0.01 0.07 -0.10 -0.04 2.40 2.34 1bljA12 GLN 104 HG3 0.01 -0.05 0.11 -0.04 2.39 2.42 1bljA12 GLN 104 HE21 -0.00 0.04 0.02 -0.04 6.97 6.98 1bljA12 GLN 104 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.64 1bljA12 LYS 105 H -0.01 0.09 0.01 -0.55 8.42 7.95 1bljA12 LYS 105 HA -0.03 0.04 0.43 -0.75 4.32 4.01 1bljA12 LYS 105 HB2 0.01 0.39 -0.18 -0.04 1.87 2.05 1bljA12 LYS 105 HB3 0.00 -0.22 -0.39 -0.04 1.79 1.14 1bljA12 LYS 105 HG2 -0.02 -0.03 -0.21 -0.04 1.46 1.16 1bljA12 LYS 105 HG3 -0.02 -0.11 -0.07 -0.04 1.46 1.22 1bljA12 LYS 105 HD2 -0.03 -0.08 -0.16 -0.04 1.69 1.38 1bljA12 LYS 105 HD3 -0.05 0.02 -0.56 -0.04 1.68 1.06 1bljA12 LYS 105 HE2 -0.06 0.12 -0.10 -0.04 2.99 2.90 1bljA12 LYS 105 HE3 -0.04 -0.21 -0.77 -0.04 2.99 1.93 1bljA12 LEU 106 H -0.06 0.35 0.03 -0.55 8.37 8.14 1bljA12 LEU 106 HA -0.26 -0.04 0.42 -0.75 4.35 3.72 1bljA12 LEU 106 HB2 -0.20 0.08 -0.49 -0.04 1.64 0.99 1bljA12 LEU 106 HB3 -0.34 0.02 -0.18 -0.04 1.64 1.09 1bljA12 LEU 106 HG -0.32 -0.07 -0.09 -0.04 1.64 1.12 1bljA12 LEU 106 HD13 -0.46 -0.04 -0.07 -0.04 0.93 0.32 1bljA12 LEU 106 HD23 -1.75 -0.04 -0.05 -0.04 0.89 -1.00 1bljA12 THR 107 H -0.18 -0.01 -0.06 -0.55 8.28 7.48 1bljA12 THR 107 HA -0.07 0.24 0.88 -0.75 4.39 4.69 1bljA12 THR 107 HB -0.04 0.00 0.05 -0.04 4.32 4.29 1bljA12 THR 107 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.10 1bljA12 LEU 108 H -0.07 0.15 0.03 -0.55 8.37 7.94 1bljA12 LEU 108 HA -0.05 0.18 0.71 -0.75 4.35 4.45 1bljA12 LEU 108 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.56 1bljA12 LEU 108 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.65 1bljA12 LEU 108 HG -0.03 -0.13 -0.60 -0.04 1.64 0.84 1bljA12 LEU 108 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1bljA12 LEU 108 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 1bljA12 PRO 109 HA 0.03 -0.19 0.65 -0.51 4.44 4.42 1bljA12 PRO 109 HB2 0.14 -0.03 0.06 -0.04 2.28 2.40 1bljA12 PRO 109 HB3 0.14 -0.01 0.13 -0.04 2.02 2.25 1bljA12 PRO 109 HG2 0.09 0.05 0.12 -0.04 2.03 2.26 1bljA12 PRO 109 HG3 0.24 0.01 0.10 -0.04 2.03 2.34 1bljA12 PRO 109 HD2 0.02 0.15 0.22 -0.04 3.68 4.02 1bljA12 PRO 109 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 1bljA12 CYS 110 H 0.05 0.11 0.16 -0.55 8.50 8.27 1bljA12 CYS 110 HA 0.02 0.05 0.27 -0.75 4.58 4.16 1bljA12 CYS 110 HB2 0.04 0.01 -0.01 -0.04 2.97 2.96 1bljA12 CYS 110 HB3 0.01 -0.02 -0.04 -0.04 2.97 2.88 1bljA12 VAL 111 H 0.02 0.09 0.08 -0.55 8.24 7.89 1bljA12 VAL 111 HA 0.02 0.10 0.61 -0.75 4.13 4.10 1bljA12 VAL 111 HB 0.02 0.02 0.04 -0.04 2.12 2.15 1bljA12 VAL 111 HG13 0.01 0.02 0.00 -0.04 0.97 0.97 1bljA12 VAL 111 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.86 1bljA12 ASN 112 H 0.03 0.09 0.12 -0.55 8.53 8.23 1bljA12 ASN 112 HA 0.07 0.06 0.40 -0.75 4.76 4.53 1bljA12 ASN 112 HB2 0.03 -0.04 0.16 -0.04 2.88 2.99 1bljA12 ASN 112 HB3 0.06 0.01 0.01 -0.04 2.79 2.82 1bljA12 ASN 112 HD21 0.02 -0.03 0.01 -0.04 7.03 6.98 1bljA12 ASN 112 HD22 0.01 -0.13 -0.15 -0.04 7.74 7.43 1bljA12 LEU 113 H 0.11 0.28 0.21 -0.55 8.37 8.42 1bljA12 LEU 113 HA 0.05 0.02 0.52 -0.75 4.35 4.18 1bljA12 LEU 113 HB2 0.04 0.10 -0.27 -0.04 1.64 1.46 1bljA12 LEU 113 HB3 0.06 0.08 -0.06 -0.04 1.64 1.67 1bljA12 LEU 113 HG 0.03 -0.09 0.02 -0.04 1.64 1.57 1bljA12 LEU 113 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1bljA12 LEU 113 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 1bljA12 ALA 114 H 0.03 0.14 0.03 -0.55 8.40 8.05 1bljA12 ALA 114 HA 0.02 0.12 0.25 -0.75 4.34 3.97 1bljA12 ALA 114 HB3 0.00 0.02 0.07 -0.04 1.41 1.46