============================================================================= 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 -5.321 3.337 -11.164 -99.200 -91.000 TRP6 14 1.020 -3.868 4.726 -9.896 -99.200 -91.000 PHE 15 1.000 -5.643 5.811 -4.698 -99.200 -91.000 PHE 16 1.000 -7.943 -2.243 -2.606 -99.200 -91.000 PHE 38 1.000 2.143 -1.738 -11.211 -99.200 -91.000 PHE 50 1.000 -0.921 7.559 -1.198 -99.200 -91.000 HIS 66 0.900 6.762 -6.082 -1.248 -99.200 -91.000 TYR 67 0.840 7.925 -1.663 -7.735 -99.200 -91.000 TYR 77 0.840 1.077 10.802 -5.367 -99.200 -91.000 TYR 78 0.840 10.584 10.192 -4.217 -99.200 -91.000 PHE 85 1.000 6.456 9.648 -13.267 -99.200 -91.000 HIS 94 0.900 7.209 6.195 -18.024 -99.200 -91.000 TYR 95 0.840 5.559 3.569 -13.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bljA17 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 1bljA17 GLY 1 HA3 0.00 -0.11 0.21 -0.51 4.01 3.60 1bljA17 SER 2 H 0.00 0.03 0.06 -0.55 8.46 8.00 1bljA17 SER 2 HA -0.00 -0.03 0.30 -0.75 4.49 4.00 1bljA17 SER 2 HB2 -0.00 0.19 0.19 -0.04 3.95 4.29 1bljA17 SER 2 HB3 -0.00 -0.13 0.16 -0.04 3.93 3.92 1bljA17 VAL 3 H -0.00 0.06 0.13 -0.55 8.24 7.89 1bljA17 VAL 3 HA 0.00 0.03 0.45 -0.75 4.13 3.86 1bljA17 VAL 3 HB -0.00 -0.02 0.11 -0.04 2.12 2.16 1bljA17 VAL 3 HG13 -0.00 0.00 0.06 -0.04 0.97 0.99 1bljA17 VAL 3 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1bljA17 ALA 4 H 0.00 0.13 0.06 -0.55 8.40 8.04 1bljA17 ALA 4 HA 0.01 0.10 0.57 -0.75 4.34 4.26 1bljA17 ALA 4 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 1bljA17 PRO 5 HA 0.00 0.12 0.49 -0.51 4.44 4.54 1bljA17 PRO 5 HB2 0.01 -0.01 0.15 -0.04 2.28 2.38 1bljA17 PRO 5 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1bljA17 PRO 5 HG2 0.01 -0.01 0.02 -0.04 2.03 2.00 1bljA17 PRO 5 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1bljA17 PRO 5 HD2 0.01 0.16 0.07 -0.04 3.68 3.87 1bljA17 PRO 5 HD3 0.01 0.11 -0.01 -0.04 3.65 3.71 1bljA17 VAL 6 H 0.01 0.15 -0.01 -0.55 8.24 7.85 1bljA17 VAL 6 HA 0.01 0.23 0.79 -0.75 4.13 4.40 1bljA17 VAL 6 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 1bljA17 VAL 6 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1bljA17 VAL 6 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77 1bljA17 GLU 7 H 0.01 0.24 -0.16 -0.55 8.60 8.15 1bljA17 GLU 7 HA 0.03 0.03 0.46 -0.75 4.29 4.05 1bljA17 GLU 7 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1bljA17 GLU 7 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 1bljA17 GLU 7 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1bljA17 GLU 7 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 1bljA17 THR 8 H 0.02 0.20 0.29 -0.55 8.28 8.24 1bljA17 THR 8 HA 0.01 0.20 0.68 -0.75 4.39 4.53 1bljA17 THR 8 HB 0.01 -0.03 -0.04 -0.04 4.32 4.23 1bljA17 THR 8 HG23 0.01 0.01 -0.27 -0.04 1.22 0.92 1bljA17 LEU 9 H 0.02 0.18 0.19 -0.55 8.37 8.21 1bljA17 LEU 9 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 1bljA17 LEU 9 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1bljA17 LEU 9 HB3 0.01 0.00 0.16 -0.04 1.64 1.77 1bljA17 LEU 9 HG 0.01 0.01 0.06 -0.04 1.64 1.68 1bljA17 LEU 9 HD13 0.02 -0.01 0.12 -0.04 0.93 1.02 1bljA17 LEU 9 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1bljA17 GLU 10 H 0.02 0.11 0.24 -0.55 8.60 8.42 1bljA17 GLU 10 HA 0.02 0.00 0.34 -0.75 4.29 3.90 1bljA17 GLU 10 HB2 0.02 -0.08 -0.10 -0.04 2.09 1.89 1bljA17 GLU 10 HB3 0.02 0.14 0.06 -0.04 1.99 2.17 1bljA17 GLU 10 HG2 0.02 0.08 0.15 -0.04 2.34 2.55 1bljA17 GLU 10 HG3 0.02 -0.03 0.06 -0.04 2.34 2.34 1bljA17 VAL 11 H 0.03 0.33 -0.32 -0.55 8.24 7.73 1bljA17 VAL 11 HA 0.08 -0.00 0.52 -0.75 4.13 3.98 1bljA17 VAL 11 HB 0.09 0.20 -0.12 -0.04 2.12 2.24 1bljA17 VAL 11 HG13 0.04 0.03 -0.40 -0.04 0.97 0.60 1bljA17 VAL 11 HG23 0.15 -0.03 -0.02 -0.04 0.95 1.01 1bljA17 GLU 12 H 0.04 0.24 -0.05 -0.55 8.60 8.29 1bljA17 GLU 12 HA 0.05 0.17 0.64 -0.75 4.29 4.39 1bljA17 GLU 12 HB2 0.04 -0.01 0.02 -0.04 2.09 2.11 1bljA17 GLU 12 HB3 0.09 0.01 0.18 -0.04 1.99 2.23 1bljA17 GLU 12 HG2 0.03 0.21 -0.11 -0.04 2.34 2.43 1bljA17 GLU 12 HG3 0.03 -0.16 -0.41 -0.04 2.34 1.76 1bljA17 LYS 13 H 0.05 -0.11 0.05 -0.55 8.42 7.85 1bljA17 LYS 13 HA -0.18 0.21 0.67 -0.75 4.32 4.27 1bljA17 LYS 13 HB2 -0.02 -0.01 -0.17 -0.04 1.87 1.63 1bljA17 LYS 13 HB3 -0.15 0.04 -0.01 -0.04 1.79 1.63 1bljA17 LYS 13 HG2 -0.10 -0.18 -0.94 -0.04 1.46 0.21 1bljA17 LYS 13 HG3 -0.13 0.13 -0.74 -0.04 1.46 0.69 1bljA17 LYS 13 HD2 -0.67 -0.11 -0.06 -0.04 1.69 0.80 1bljA17 LYS 13 HD3 -0.96 0.10 0.09 -0.04 1.68 0.87 1bljA17 LYS 13 HE2 -0.13 -0.14 -0.08 -0.04 2.99 2.60 1bljA17 LYS 13 HE3 -0.23 0.03 -0.10 -0.04 2.99 2.65 1bljA17 TRP 14 H 0.18 -0.03 0.07 -0.55 7.97 7.64 1bljA17 TRP 14 HA 0.09 0.19 0.29 -0.75 4.62 4.43 1bljA17 TRP 14 HB2 0.02 0.03 0.03 -0.04 3.23 3.26 1bljA17 TRP 14 HB3 0.02 0.02 0.11 -0.04 3.23 3.33 1bljA17 TRP 14 HD1 0.01 0.05 -0.00 -0.04 7.22 7.23 1bljA17 TRP 14 HE1 -0.03 0.04 -0.05 -0.04 10.20 10.12 1bljA17 TRP 14 HE3 0.11 -0.00 -0.49 -0.04 7.59 7.17 1bljA17 TRP 14 HZ2 -0.10 -0.01 -0.10 -0.04 7.44 7.19 1bljA17 TRP 14 HZ3 0.07 0.00 -0.12 -0.04 7.13 7.03 1bljA17 TRP 14 HH2 -0.10 -0.12 -0.16 -0.04 7.19 6.77 1bljA17 PHE 15 H -0.43 0.06 -0.20 -0.55 8.34 7.21 1bljA17 PHE 15 HA -0.23 0.11 0.77 -0.75 4.62 4.51 1bljA17 PHE 15 HB2 -2.35 -0.03 -0.04 -0.04 3.15 0.69 1bljA17 PHE 15 HB3 -0.83 0.01 0.02 -0.04 3.06 2.22 1bljA17 PHE 15 HD2 -0.42 -0.04 -0.14 -0.04 7.28 6.64 1bljA17 PHE 15 HE2 -0.22 -0.03 -0.08 -0.04 7.38 7.00 1bljA17 PHE 15 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.32 1bljA17 PHE 16 H -0.38 0.30 0.12 -0.55 8.34 7.83 1bljA17 PHE 16 HA -0.16 0.16 0.68 -0.75 4.62 4.55 1bljA17 PHE 16 HB2 -0.05 0.09 -0.23 -0.04 3.15 2.91 1bljA17 PHE 16 HB3 -0.07 0.02 -0.09 -0.04 3.06 2.88 1bljA17 PHE 16 HD2 -0.03 0.08 0.03 -0.04 7.28 7.32 1bljA17 PHE 16 HE2 -0.01 0.02 0.05 -0.04 7.38 7.40 1bljA17 PHE 16 HZ -0.00 0.01 0.04 -0.04 7.32 7.33 1bljA17 ARG 17 H -0.91 0.14 0.10 -0.55 8.46 7.24 1bljA17 ARG 17 HA -0.21 0.17 0.64 -0.75 4.34 4.19 1bljA17 ARG 17 HB2 -0.46 0.04 0.08 -0.04 1.90 1.51 1bljA17 ARG 17 HB3 -0.21 -0.06 0.08 -0.04 1.80 1.58 1bljA17 ARG 17 HG2 -0.12 0.02 0.06 -0.04 1.67 1.59 1bljA17 ARG 17 HG3 -0.19 0.04 -0.01 -0.04 1.67 1.46 1bljA17 ARG 17 HD2 -0.17 0.02 0.01 -0.04 3.22 3.03 1bljA17 ARG 17 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.07 1bljA17 THR 18 H -0.13 0.18 0.10 -0.55 8.28 7.87 1bljA17 THR 18 HA -0.05 0.21 0.57 -0.75 4.39 4.36 1bljA17 THR 18 HB -0.09 0.10 -0.04 -0.04 4.32 4.25 1bljA17 THR 18 HG23 -0.09 -0.01 0.06 -0.04 1.22 1.15 1bljA17 ILE 19 H 0.01 0.57 0.05 -0.55 8.25 8.33 1bljA17 ILE 19 HA 0.01 0.09 0.52 -0.75 4.18 4.04 1bljA17 ILE 19 HB 0.20 0.05 -0.00 -0.04 1.89 2.10 1bljA17 ILE 19 HG12 0.09 -0.18 0.08 -0.04 1.49 1.44 1bljA17 ILE 19 HG13 0.16 0.05 0.01 -0.04 1.21 1.39 1bljA17 ILE 19 HG23 0.15 0.04 -0.08 -0.04 0.93 1.00 1bljA17 ILE 19 HD13 0.24 0.01 -0.22 -0.04 0.88 0.86 1bljA17 SER 20 H 0.03 0.10 0.15 -0.55 8.46 8.19 1bljA17 SER 20 HA -0.01 0.23 0.45 -0.75 4.49 4.40 1bljA17 SER 20 HB2 -0.00 0.13 0.13 -0.04 3.95 4.18 1bljA17 SER 20 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1bljA17 ARG 21 H -0.02 0.23 0.17 -0.55 8.46 8.29 1bljA17 ARG 21 HA -0.01 0.14 0.37 -0.75 4.34 4.09 1bljA17 ARG 21 HB2 -0.07 0.04 0.14 -0.04 1.90 1.98 1bljA17 ARG 21 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 1bljA17 ARG 21 HG2 0.01 0.01 -0.06 -0.04 1.67 1.58 1bljA17 ARG 21 HG3 -0.15 0.02 0.05 -0.04 1.67 1.56 1bljA17 ARG 21 HD2 -0.11 0.00 -0.01 -0.04 3.22 3.06 1bljA17 ARG 21 HD3 -0.36 0.03 -0.03 -0.04 3.22 2.83 1bljA17 LYS 22 H 0.01 0.11 -0.18 -0.55 8.42 7.80 1bljA17 LYS 22 HA 0.02 0.20 0.53 -0.75 4.32 4.31 1bljA17 LYS 22 HB2 0.01 0.07 0.08 -0.04 1.87 2.00 1bljA17 LYS 22 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1bljA17 LYS 22 HG2 0.01 0.03 -0.34 -0.04 1.46 1.12 1bljA17 LYS 22 HG3 0.01 0.06 -0.05 -0.04 1.46 1.43 1bljA17 LYS 22 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 1bljA17 LYS 22 HD3 0.01 -0.19 -0.07 -0.04 1.68 1.39 1bljA17 LYS 22 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1bljA17 LYS 22 HE3 0.00 0.05 -0.02 -0.04 2.99 2.98 1bljA17 ASP 23 H 0.02 0.17 -0.62 -0.55 8.40 7.43 1bljA17 ASP 23 HA 0.02 0.19 0.52 -0.75 4.63 4.60 1bljA17 ASP 23 HB2 0.05 0.06 0.12 -0.04 2.71 2.90 1bljA17 ASP 23 HB3 0.07 0.08 -0.02 -0.04 2.70 2.79 1bljA17 ALA 24 H 0.04 0.57 -0.04 -0.55 8.40 8.42 1bljA17 ALA 24 HA 0.02 0.10 0.35 -0.75 4.34 4.06 1bljA17 ALA 24 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 1bljA17 GLU 25 H 0.03 0.22 -0.48 -0.55 8.60 7.82 1bljA17 GLU 25 HA 0.01 0.05 0.40 -0.75 4.29 3.99 1bljA17 GLU 25 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 1bljA17 GLU 25 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 1bljA17 GLU 25 HG2 0.09 -0.01 0.02 -0.04 2.34 2.39 1bljA17 GLU 25 HG3 0.03 -0.07 0.02 -0.04 2.34 2.29 1bljA17 ARG 26 H 0.01 0.16 -0.54 -0.55 8.46 7.54 1bljA17 ARG 26 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1bljA17 ARG 26 HB2 0.00 -0.06 0.08 -0.04 1.90 1.89 1bljA17 ARG 26 HB3 0.01 0.14 0.24 -0.04 1.80 2.15 1bljA17 ARG 26 HG2 -0.00 0.10 -0.09 -0.04 1.67 1.64 1bljA17 ARG 26 HG3 0.00 -0.09 -0.13 -0.04 1.67 1.41 1bljA17 ARG 26 HD2 0.02 -0.05 0.04 -0.04 3.22 3.18 1bljA17 ARG 26 HD3 0.03 -0.08 0.11 -0.04 3.22 3.23 1bljA17 GLN 27 H -0.01 0.29 -0.46 -0.55 8.47 7.74 1bljA17 GLN 27 HA -0.03 0.04 0.36 -0.75 4.36 3.97 1bljA17 GLN 27 HB2 -0.07 0.13 0.08 -0.04 2.15 2.25 1bljA17 GLN 27 HB3 -0.11 0.01 -0.06 -0.04 2.02 1.82 1bljA17 GLN 27 HG2 -0.06 -0.05 -0.09 -0.04 2.40 2.16 1bljA17 GLN 27 HG3 -0.04 0.17 -0.01 -0.04 2.39 2.48 1bljA17 GLN 27 HE21 -0.25 0.05 -0.01 -0.04 6.97 6.72 1bljA17 GLN 27 HE22 -0.98 -0.03 -0.02 -0.04 7.69 6.62 1bljA17 LEU 28 H -0.01 0.39 -0.09 -0.55 8.37 8.12 1bljA17 LEU 28 HA 0.00 0.09 0.34 -0.75 4.35 4.03 1bljA17 LEU 28 HB2 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1bljA17 LEU 28 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.48 1bljA17 LEU 28 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 1bljA17 LEU 28 HD13 -0.00 -0.03 -0.33 -0.04 0.93 0.52 1bljA17 LEU 28 HD23 0.04 0.02 -0.42 -0.04 0.89 0.49 1bljA17 LEU 29 H -0.01 0.53 -0.21 -0.55 8.37 8.14 1bljA17 LEU 29 HA -0.01 0.05 0.26 -0.75 4.35 3.90 1bljA17 LEU 29 HB2 -0.00 0.07 0.00 -0.04 1.64 1.67 1bljA17 LEU 29 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.52 1bljA17 LEU 29 HG -0.01 -0.05 -0.05 -0.04 1.64 1.49 1bljA17 LEU 29 HD13 -0.00 -0.04 -0.14 -0.04 0.93 0.70 1bljA17 LEU 29 HD23 -0.02 -0.01 -0.26 -0.04 0.89 0.56 1bljA17 ALA 30 H -0.01 0.12 -0.87 -0.55 8.40 7.10 1bljA17 ALA 30 HA -0.00 0.01 0.38 -0.75 4.34 3.97 1bljA17 ALA 30 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 1bljA17 PRO 31 HA 0.00 0.18 0.40 -0.51 4.44 4.51 1bljA17 PRO 31 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1bljA17 PRO 31 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 1bljA17 PRO 31 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1bljA17 PRO 31 HG3 -0.00 -0.00 0.09 -0.04 2.03 2.07 1bljA17 PRO 31 HD2 -0.00 0.03 0.24 -0.04 3.68 3.91 1bljA17 PRO 31 HD3 -0.00 0.18 0.24 -0.04 3.65 4.03 1bljA17 MET 32 H 0.00 0.02 -0.61 -0.55 8.47 7.34 1bljA17 MET 32 HA 0.00 0.05 0.44 -0.75 4.52 4.26 1bljA17 MET 32 HB2 -0.00 0.02 0.02 -0.04 2.15 2.15 1bljA17 MET 32 HB3 0.00 -0.03 0.00 -0.04 2.03 1.96 1bljA17 MET 32 HG2 0.00 0.01 0.02 -0.04 2.63 2.61 1bljA17 MET 32 HG3 -0.00 -0.02 -0.01 -0.04 2.56 2.49 1bljA17 MET 32 HE3 -0.00 0.03 0.09 -0.04 2.10 2.17 1bljA17 ASN 33 H 0.01 0.43 -0.14 -0.55 8.53 8.28 1bljA17 ASN 33 HA 0.01 0.12 0.67 -0.75 4.76 4.81 1bljA17 ASN 33 HB2 0.02 0.03 -0.01 -0.04 2.88 2.89 1bljA17 ASN 33 HB3 0.03 -0.04 0.14 -0.04 2.79 2.88 1bljA17 ASN 33 HD21 0.00 -0.03 -0.20 -0.04 7.03 6.76 1bljA17 ASN 33 HD22 0.01 -0.00 -0.19 -0.04 7.74 7.51 1bljA17 LYS 34 H 0.02 0.13 0.15 -0.55 8.42 8.17 1bljA17 LYS 34 HA 0.02 0.25 0.78 -0.75 4.32 4.61 1bljA17 LYS 34 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1bljA17 LYS 34 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 1bljA17 LYS 34 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 1bljA17 LYS 34 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1bljA17 LYS 34 HD2 0.02 -0.14 -0.04 -0.04 1.69 1.49 1bljA17 LYS 34 HD3 0.02 0.21 -0.30 -0.04 1.68 1.57 1bljA17 LYS 34 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1bljA17 LYS 34 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.87 1bljA17 ALA 35 H 0.02 0.16 0.13 -0.55 8.40 8.16 1bljA17 ALA 35 HA 0.07 -0.02 0.49 -0.75 4.34 4.12 1bljA17 ALA 35 HB3 0.03 -0.00 0.16 -0.04 1.41 1.55 1bljA17 GLY 36 H 0.22 0.04 0.18 -0.55 8.43 8.32 1bljA17 GLY 36 HA2 0.27 -0.03 0.25 -0.51 4.01 3.98 1bljA17 GLY 36 HA3 0.04 0.28 0.82 -0.51 4.01 4.63 1bljA17 SER 37 H 0.11 0.65 0.12 -0.55 8.46 8.80 1bljA17 SER 37 HA 0.12 0.09 0.69 -0.75 4.49 4.64 1bljA17 SER 37 HB2 0.07 -0.07 0.06 -0.04 3.95 3.97 1bljA17 SER 37 HB3 0.06 0.20 0.16 -0.04 3.93 4.31 1bljA17 PHE 38 H 0.28 0.08 0.18 -0.55 8.34 8.33 1bljA17 PHE 38 HA 0.06 0.30 0.93 -0.75 4.62 5.16 1bljA17 PHE 38 HB2 0.11 -0.05 0.04 -0.04 3.15 3.20 1bljA17 PHE 38 HB3 0.12 0.01 0.07 -0.04 3.06 3.22 1bljA17 PHE 38 HD2 0.02 -0.06 -0.57 -0.04 7.28 6.62 1bljA17 PHE 38 HE2 -0.10 -0.02 -0.22 -0.04 7.38 7.00 1bljA17 PHE 38 HZ -0.23 -0.05 -0.22 -0.04 7.32 6.77 1bljA17 LEU 39 H 0.18 0.40 0.32 -0.55 8.37 8.72 1bljA17 LEU 39 HA 0.13 0.33 0.59 -0.75 4.35 4.65 1bljA17 LEU 39 HB2 0.06 -0.07 0.20 -0.04 1.64 1.79 1bljA17 LEU 39 HB3 0.10 -0.09 -0.07 -0.04 1.64 1.54 1bljA17 LEU 39 HG 0.02 -0.09 -0.02 -0.04 1.64 1.51 1bljA17 LEU 39 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1bljA17 LEU 39 HD23 -0.07 0.04 -0.20 -0.04 0.89 0.62 1bljA17 ILE 40 H 0.12 0.15 0.13 -0.55 8.25 8.10 1bljA17 ILE 40 HA 0.16 0.27 1.27 -0.75 4.18 5.12 1bljA17 ILE 40 HB 0.45 0.11 0.06 -0.04 1.89 2.46 1bljA17 ILE 40 HG12 0.09 -0.07 0.01 -0.04 1.49 1.48 1bljA17 ILE 40 HG13 0.19 0.17 0.12 -0.04 1.21 1.65 1bljA17 ILE 40 HG23 -0.09 -0.08 0.16 -0.04 0.93 0.88 1bljA17 ILE 40 HD13 0.26 -0.03 -0.09 -0.04 0.88 0.99 1bljA17 ARG 41 H 0.10 0.09 -0.23 -0.55 8.46 7.86 1bljA17 ARG 41 HA 0.00 0.28 0.17 -0.75 4.34 4.04 1bljA17 ARG 41 HB2 0.03 0.02 0.17 -0.04 1.90 2.08 1bljA17 ARG 41 HB3 0.08 -0.09 -0.01 -0.04 1.80 1.74 1bljA17 ARG 41 HG2 0.04 -0.10 -0.13 -0.04 1.67 1.44 1bljA17 ARG 41 HG3 0.02 0.07 -0.30 -0.04 1.67 1.41 1bljA17 ARG 41 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 1bljA17 ARG 41 HD3 0.02 -0.04 -0.10 -0.04 3.22 3.05 1bljA17 GLU 42 H -0.07 -0.02 -0.19 -0.55 8.60 7.77 1bljA17 GLU 42 HA -0.29 0.14 0.69 -0.75 4.29 4.08 1bljA17 GLU 42 HB2 -0.57 0.14 0.12 -0.04 2.09 1.74 1bljA17 GLU 42 HB3 -0.17 0.03 0.14 -0.04 1.99 1.96 1bljA17 GLU 42 HG2 -0.13 -0.25 0.07 -0.04 2.34 1.98 1bljA17 GLU 42 HG3 -0.17 -0.01 -0.37 -0.04 2.34 1.75 1bljA17 SER 43 H -0.37 0.71 0.23 -0.55 8.46 8.49 1bljA17 SER 43 HA -0.08 0.12 0.86 -0.75 4.49 4.63 1bljA17 SER 43 HB2 -0.06 0.08 -0.23 -0.04 3.95 3.70 1bljA17 SER 43 HB3 -0.13 0.15 -0.03 -0.04 3.93 3.88 1bljA17 GLU 44 H -0.08 0.26 0.00 -0.55 8.60 8.24 1bljA17 GLU 44 HA -0.09 0.09 0.18 -0.75 4.29 3.71 1bljA17 GLU 44 HB2 -0.05 0.03 0.06 -0.04 2.09 2.09 1bljA17 GLU 44 HB3 -0.07 0.02 0.07 -0.04 1.99 1.97 1bljA17 GLU 44 HG2 -0.05 -0.05 0.08 -0.04 2.34 2.28 1bljA17 GLU 44 HG3 -0.04 0.02 -0.09 -0.04 2.34 2.19 1bljA17 SER 45 H -0.06 0.00 -0.50 -0.55 8.46 7.36 1bljA17 SER 45 HA -0.04 0.08 0.38 -0.75 4.49 4.16 1bljA17 SER 45 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 1bljA17 SER 45 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.87 1bljA17 ASN 46 H -0.07 0.37 -0.20 -0.55 8.53 8.08 1bljA17 ASN 46 HA -0.04 0.08 0.75 -0.75 4.76 4.79 1bljA17 ASN 46 HB2 -0.04 -0.12 -0.08 -0.04 2.88 2.60 1bljA17 ASN 46 HB3 -0.02 0.09 -0.03 -0.04 2.79 2.78 1bljA17 ASN 46 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1bljA17 ASN 46 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1bljA17 LYS 47 H -0.05 0.21 0.09 -0.55 8.42 8.12 1bljA17 LYS 47 HA -0.14 0.15 0.43 -0.75 4.32 4.01 1bljA17 LYS 47 HB2 -0.04 0.02 0.18 -0.04 1.87 1.99 1bljA17 LYS 47 HB3 -0.05 0.03 0.09 -0.04 1.79 1.81 1bljA17 LYS 47 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1bljA17 LYS 47 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 1bljA17 LYS 47 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 1bljA17 LYS 47 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1bljA17 LYS 47 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1bljA17 LYS 47 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1bljA17 GLY 48 H -0.06 -0.04 -0.88 -0.55 8.43 6.90 1bljA17 GLY 48 HA2 0.05 0.20 0.77 -0.51 4.01 4.52 1bljA17 GLY 48 HA3 0.01 -0.01 0.29 -0.51 4.01 3.80 1bljA17 ALA 49 H -0.16 0.47 0.02 -0.55 8.40 8.18 1bljA17 ALA 49 HA 0.15 0.02 0.65 -0.75 4.34 4.40 1bljA17 ALA 49 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1bljA17 PHE 50 H 0.24 0.50 0.01 -0.55 8.34 8.54 1bljA17 PHE 50 HA 0.03 -0.01 0.75 -0.75 4.62 4.64 1bljA17 PHE 50 HB2 0.15 -0.06 -0.12 -0.04 3.15 3.08 1bljA17 PHE 50 HB3 0.05 0.14 -0.00 -0.04 3.06 3.21 1bljA17 PHE 50 HD2 0.09 0.04 -0.38 -0.04 7.28 6.99 1bljA17 PHE 50 HE2 0.16 -0.00 -0.13 -0.04 7.38 7.37 1bljA17 PHE 50 HZ 0.24 0.00 -0.06 -0.04 7.32 7.46 1bljA17 SER 51 H 0.25 0.59 0.21 -0.55 8.46 8.96 1bljA17 SER 51 HA 0.14 0.11 0.63 -0.75 4.49 4.61 1bljA17 SER 51 HB2 0.06 0.01 -0.06 -0.04 3.95 3.91 1bljA17 SER 51 HB3 0.06 -0.09 0.15 -0.04 3.93 4.00 1bljA17 LEU 52 H 0.15 0.27 0.31 -0.55 8.37 8.55 1bljA17 LEU 52 HA 0.13 0.26 0.97 -0.75 4.35 4.95 1bljA17 LEU 52 HB2 0.17 0.03 -0.35 -0.04 1.64 1.45 1bljA17 LEU 52 HB3 0.24 -0.04 0.02 -0.04 1.64 1.82 1bljA17 LEU 52 HG -0.16 -0.02 -0.24 -0.04 1.64 1.18 1bljA17 LEU 52 HD13 0.31 -0.01 0.03 -0.04 0.93 1.22 1bljA17 LEU 52 HD23 0.20 -0.02 -0.14 -0.04 0.89 0.89 1bljA17 SER 53 H 0.05 0.59 0.38 -0.55 8.46 8.94 1bljA17 SER 53 HA 0.03 0.35 0.91 -0.75 4.49 5.02 1bljA17 SER 53 HB2 0.02 0.02 -0.02 -0.04 3.95 3.93 1bljA17 SER 53 HB3 0.03 0.03 0.07 -0.04 3.93 4.02 1bljA17 VAL 54 H -0.11 0.18 0.21 -0.55 8.24 7.98 1bljA17 VAL 54 HA -0.30 0.32 0.76 -0.75 4.13 4.16 1bljA17 VAL 54 HB -0.15 -0.02 -0.17 -0.04 2.12 1.74 1bljA17 VAL 54 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 1bljA17 VAL 54 HG23 -1.62 0.02 -0.43 -0.04 0.95 -1.13 1bljA17 LYS 55 H 0.02 0.22 0.10 -0.55 8.42 8.20 1bljA17 LYS 55 HA -0.03 0.10 0.66 -0.75 4.32 4.29 1bljA17 LYS 55 HB2 0.01 0.05 -0.02 -0.04 1.87 1.87 1bljA17 LYS 55 HB3 0.02 -0.21 0.04 -0.04 1.79 1.60 1bljA17 LYS 55 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.34 1bljA17 LYS 55 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1bljA17 LYS 55 HD2 0.01 0.26 -0.08 -0.04 1.69 1.84 1bljA17 LYS 55 HD3 0.01 -0.35 0.03 -0.04 1.68 1.33 1bljA17 LYS 55 HE2 -0.00 -0.18 0.02 -0.04 2.99 2.80 1bljA17 LYS 55 HE3 -0.00 -0.10 -0.02 -0.04 2.99 2.83 1bljA17 ASP 56 H -0.05 0.07 -0.27 -0.55 8.40 7.60 1bljA17 ASP 56 HA -0.01 0.08 0.64 -0.75 4.63 4.58 1bljA17 ASP 56 HB2 -0.06 0.01 -0.11 -0.04 2.71 2.51 1bljA17 ASP 56 HB3 -0.06 0.02 -0.06 -0.04 2.70 2.57 1bljA17 ILE 57 H -0.01 0.20 0.15 -0.55 8.25 8.05 1bljA17 ILE 57 HA -0.01 0.17 0.96 -0.75 4.18 4.55 1bljA17 ILE 57 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1bljA17 ILE 57 HG12 -0.00 0.16 -0.15 -0.04 1.49 1.45 1bljA17 ILE 57 HG13 0.00 0.08 -0.36 -0.04 1.21 0.88 1bljA17 ILE 57 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1bljA17 ILE 57 HD13 0.01 -0.02 0.06 -0.04 0.88 0.89 1bljA17 THR 58 H -0.01 0.50 0.27 -0.55 8.28 8.49 1bljA17 THR 58 HA -0.01 0.19 0.79 -0.75 4.39 4.61 1bljA17 THR 58 HB -0.01 0.09 -0.07 -0.04 4.32 4.29 1bljA17 THR 58 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1bljA17 THR 59 H -0.01 0.19 0.15 -0.55 8.28 8.06 1bljA17 THR 59 HA -0.00 0.17 0.50 -0.75 4.39 4.30 1bljA17 THR 59 HB -0.00 0.02 0.12 -0.04 4.32 4.41 1bljA17 THR 59 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1bljA17 GLN 60 H -0.01 -0.02 -0.58 -0.55 8.47 7.31 1bljA17 GLN 60 HA -0.01 0.23 0.87 -0.75 4.36 4.70 1bljA17 GLN 60 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.07 1bljA17 GLN 60 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1bljA17 GLN 60 HG2 -0.01 0.08 -0.06 -0.04 2.40 2.37 1bljA17 GLN 60 HG3 -0.01 -0.10 -0.33 -0.04 2.39 1.91 1bljA17 GLN 60 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1bljA17 GLN 60 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1bljA17 GLY 61 H -0.01 0.29 -0.12 -0.55 8.43 8.05 1bljA17 GLY 61 HA2 -0.01 0.01 0.29 -0.51 4.01 3.80 1bljA17 GLY 61 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 1bljA17 GLU 62 H -0.01 0.14 0.18 -0.55 8.60 8.36 1bljA17 GLU 62 HA -0.01 0.14 0.89 -0.75 4.29 4.56 1bljA17 GLU 62 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.12 1bljA17 GLU 62 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 1bljA17 GLU 62 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 1bljA17 GLU 62 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 1bljA17 VAL 63 H -0.02 0.69 0.36 -0.55 8.24 8.72 1bljA17 VAL 63 HA -0.03 0.09 0.67 -0.75 4.13 4.10 1bljA17 VAL 63 HB -0.03 0.07 -0.27 -0.04 2.12 1.84 1bljA17 VAL 63 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.70 1bljA17 VAL 63 HG23 -0.08 0.07 0.11 -0.04 0.95 1.01 1bljA17 VAL 64 H -0.08 0.12 0.20 -0.55 8.24 7.92 1bljA17 VAL 64 HA -0.07 0.12 1.00 -0.75 4.13 4.43 1bljA17 VAL 64 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 1bljA17 VAL 64 HG13 -0.05 0.02 0.10 -0.04 0.97 1.00 1bljA17 VAL 64 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.69 1bljA17 LYS 65 H -0.16 0.20 0.40 -0.55 8.42 8.31 1bljA17 LYS 65 HA -0.44 0.12 0.45 -0.75 4.32 3.69 1bljA17 LYS 65 HB2 -0.29 0.01 -0.04 -0.04 1.87 1.51 1bljA17 LYS 65 HB3 -0.47 -0.05 0.21 -0.04 1.79 1.44 1bljA17 LYS 65 HG2 -0.05 0.04 -0.07 -0.04 1.46 1.34 1bljA17 LYS 65 HG3 -0.14 0.10 0.03 -0.04 1.46 1.41 1bljA17 LYS 65 HD2 -0.08 -0.11 -0.76 -0.04 1.69 0.69 1bljA17 LYS 65 HD3 -0.04 -0.06 -0.24 -0.04 1.68 1.30 1bljA17 LYS 65 HE2 0.00 -0.03 -0.22 -0.04 2.99 2.70 1bljA17 LYS 65 HE3 -0.00 0.03 -0.84 -0.04 2.99 2.14 1bljA17 HIS 66 H -0.56 0.25 0.20 -0.55 8.41 7.75 1bljA17 HIS 66 HA -0.16 0.31 0.93 -0.75 4.63 4.97 1bljA17 HIS 66 HB2 -0.18 -0.00 0.07 -0.04 3.26 3.11 1bljA17 HIS 66 HB3 -0.11 -0.01 0.01 -0.04 3.20 3.05 1bljA17 HIS 66 HD2 -0.08 0.01 -0.05 -0.04 6.97 6.81 1bljA17 HIS 66 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.59 1bljA17 TYR 67 H 0.11 0.36 0.29 -0.55 8.29 8.50 1bljA17 TYR 67 HA 0.04 0.11 0.74 -0.75 4.56 4.69 1bljA17 TYR 67 HB2 0.03 -0.05 -0.01 -0.04 3.06 2.99 1bljA17 TYR 67 HB3 0.04 0.05 -0.02 -0.04 2.98 3.02 1bljA17 TYR 67 HD2 -0.05 0.06 -0.15 -0.04 7.15 6.98 1bljA17 TYR 67 HE2 -0.17 -0.01 -0.18 -0.04 6.85 6.46 1bljA17 LYS 68 H 0.11 0.16 0.15 -0.55 8.42 8.29 1bljA17 LYS 68 HA 0.08 0.08 0.90 -0.75 4.32 4.63 1bljA17 LYS 68 HB2 0.03 0.10 0.12 -0.04 1.87 2.08 1bljA17 LYS 68 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 1bljA17 LYS 68 HG2 0.06 0.11 0.07 -0.04 1.46 1.65 1bljA17 LYS 68 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 1bljA17 LYS 68 HD2 0.05 -0.09 0.10 -0.04 1.69 1.71 1bljA17 LYS 68 HD3 0.08 0.04 0.09 -0.04 1.68 1.85 1bljA17 LYS 68 HE2 0.04 -0.00 0.02 -0.04 2.99 3.00 1bljA17 LYS 68 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 1bljA17 ILE 69 H 0.09 0.43 0.29 -0.55 8.25 8.51 1bljA17 ILE 69 HA -0.04 0.39 0.87 -0.75 4.18 4.64 1bljA17 ILE 69 HB 0.26 -0.02 -0.10 -0.04 1.89 1.99 1bljA17 ILE 69 HG12 0.16 0.02 -0.43 -0.04 1.49 1.20 1bljA17 ILE 69 HG13 0.25 -0.13 -0.45 -0.04 1.21 0.84 1bljA17 ILE 69 HG23 0.14 -0.02 -0.20 -0.04 0.93 0.81 1bljA17 ILE 69 HD13 0.13 0.02 -0.22 -0.04 0.88 0.77 1bljA17 ARG 70 H -0.06 0.37 0.28 -0.55 8.46 8.50 1bljA17 ARG 70 HA 0.07 0.10 0.78 -0.75 4.34 4.53 1bljA17 ARG 70 HB2 -0.57 0.09 0.03 -0.04 1.90 1.40 1bljA17 ARG 70 HB3 -0.03 0.01 -0.12 -0.04 1.80 1.62 1bljA17 ARG 70 HG2 -0.01 0.05 0.12 -0.04 1.67 1.79 1bljA17 ARG 70 HG3 -0.12 0.02 -0.15 -0.04 1.67 1.38 1bljA17 ARG 70 HD2 0.17 -0.01 -0.07 -0.04 3.22 3.27 1bljA17 ARG 70 HD3 0.06 0.04 0.00 -0.04 3.22 3.28 1bljA17 SER 71 H 0.04 0.39 0.19 -0.55 8.46 8.53 1bljA17 SER 71 HA -0.59 0.34 1.06 -0.75 4.49 4.55 1bljA17 SER 71 HB2 -0.34 0.05 0.03 -0.04 3.95 3.66 1bljA17 SER 71 HB3 -0.20 -0.06 -0.05 -0.04 3.93 3.58 1bljA17 LEU 72 H -0.12 0.42 -0.28 -0.55 8.37 7.84 1bljA17 LEU 72 HA 0.02 0.14 0.73 -0.75 4.35 4.49 1bljA17 LEU 72 HB2 0.06 -0.16 -0.32 -0.04 1.64 1.17 1bljA17 LEU 72 HB3 0.07 -0.02 -0.10 -0.04 1.64 1.55 1bljA17 LEU 72 HG 0.24 0.07 -0.24 -0.04 1.64 1.68 1bljA17 LEU 72 HD13 0.22 0.00 -0.40 -0.04 0.93 0.71 1bljA17 LEU 72 HD23 0.20 0.05 -0.66 -0.04 0.89 0.44 1bljA17 ASP 73 H 0.01 0.20 0.16 -0.55 8.40 8.23 1bljA17 ASP 73 HA -0.00 0.16 0.46 -0.75 4.63 4.50 1bljA17 ASP 73 HB2 0.01 0.05 0.06 -0.04 2.71 2.79 1bljA17 ASP 73 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 1bljA17 ASN 74 H 0.02 0.01 -0.16 -0.55 8.53 7.86 1bljA17 ASN 74 HA 0.01 0.25 0.75 -0.75 4.76 5.01 1bljA17 ASN 74 HB2 0.00 0.05 0.10 -0.04 2.88 3.00 1bljA17 ASN 74 HB3 0.01 0.01 -0.03 -0.04 2.79 2.73 1bljA17 ASN 74 HD21 0.00 0.05 -0.26 -0.04 7.03 6.78 1bljA17 ASN 74 HD22 0.00 0.01 -0.16 -0.04 7.74 7.56 1bljA17 GLY 75 H 0.02 0.05 -0.54 -0.55 8.43 7.41 1bljA17 GLY 75 HA2 0.02 0.18 0.47 -0.51 4.01 4.18 1bljA17 GLY 75 HA3 0.04 0.01 0.17 -0.51 4.01 3.72 1bljA17 GLY 76 H 0.02 0.20 0.01 -0.55 8.43 8.10 1bljA17 GLY 76 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1bljA17 GLY 76 HA3 0.15 0.11 0.18 -0.51 4.01 3.94 1bljA17 TYR 77 H 0.28 0.81 0.57 -0.55 8.29 9.40 1bljA17 TYR 77 HA 0.14 0.21 0.71 -0.75 4.56 4.86 1bljA17 TYR 77 HB2 0.11 -0.08 -0.19 -0.04 3.06 2.87 1bljA17 TYR 77 HB3 0.08 0.01 0.03 -0.04 2.98 3.07 1bljA17 TYR 77 HD2 0.05 -0.06 -0.36 -0.04 7.15 6.74 1bljA17 TYR 77 HE2 -0.21 -0.03 -0.09 -0.04 6.85 6.48 1bljA17 TYR 78 H 0.17 0.37 0.21 -0.55 8.29 8.49 1bljA17 TYR 78 HA 0.32 0.17 0.80 -0.75 4.56 5.10 1bljA17 TYR 78 HB2 0.17 0.28 -0.05 -0.04 3.06 3.41 1bljA17 TYR 78 HB3 0.14 -0.03 -0.26 -0.04 2.98 2.79 1bljA17 TYR 78 HD2 0.11 -0.01 -0.67 -0.04 7.15 6.54 1bljA17 TYR 78 HE2 0.08 -0.00 -0.16 -0.04 6.85 6.72 1bljA17 ILE 79 H 0.37 0.29 0.14 -0.55 8.25 8.49 1bljA17 ILE 79 HA 0.10 0.40 1.02 -0.75 4.18 4.95 1bljA17 ILE 79 HB 0.16 -0.01 -0.01 -0.04 1.89 1.98 1bljA17 ILE 79 HG12 0.20 -0.03 0.02 -0.04 1.49 1.64 1bljA17 ILE 79 HG13 0.21 -0.04 0.13 -0.04 1.21 1.47 1bljA17 ILE 79 HG23 0.13 0.01 -0.25 -0.04 0.93 0.79 1bljA17 ILE 79 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 1bljA17 SER 80 H 0.27 0.11 0.19 -0.55 8.46 8.49 1bljA17 SER 80 HA 0.23 0.24 0.82 -0.75 4.49 5.04 1bljA17 SER 80 HB2 0.17 -0.12 0.10 -0.04 3.95 4.05 1bljA17 SER 80 HB3 0.14 0.03 0.13 -0.04 3.93 4.19 1bljA17 PRO 81 HA -0.39 0.12 0.19 -0.51 4.44 3.85 1bljA17 PRO 81 HB2 -0.07 0.02 -0.04 -0.04 2.28 2.15 1bljA17 PRO 81 HB3 -0.31 0.03 0.04 -0.04 2.02 1.75 1bljA17 PRO 81 HG2 0.07 0.02 0.05 -0.04 2.03 2.14 1bljA17 PRO 81 HG3 0.23 0.09 0.04 -0.04 2.03 2.35 1bljA17 PRO 81 HD2 0.11 0.06 0.19 -0.04 3.68 4.00 1bljA17 PRO 81 HD3 0.23 0.25 0.27 -0.04 3.65 4.35 1bljA17 ARG 82 H 0.08 0.01 -0.59 -0.55 8.46 7.41 1bljA17 ARG 82 HA -0.00 0.13 0.52 -0.75 4.34 4.23 1bljA17 ARG 82 HB2 0.04 0.03 0.05 -0.04 1.90 1.97 1bljA17 ARG 82 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 1bljA17 ARG 82 HG2 0.10 0.02 -0.07 -0.04 1.67 1.68 1bljA17 ARG 82 HG3 0.07 0.02 -0.03 -0.04 1.67 1.69 1bljA17 ARG 82 HD2 0.08 -0.09 0.00 -0.04 3.22 3.17 1bljA17 ARG 82 HD3 0.08 0.02 0.02 -0.04 3.22 3.30 1bljA17 ILE 83 H 0.16 0.32 -0.28 -0.55 8.25 7.90 1bljA17 ILE 83 HA 0.04 0.12 0.91 -0.75 4.18 4.50 1bljA17 ILE 83 HB 0.51 0.06 0.06 -0.04 1.89 2.48 1bljA17 ILE 83 HG12 0.28 -0.10 0.21 -0.04 1.49 1.85 1bljA17 ILE 83 HG13 0.53 -0.09 0.16 -0.04 1.21 1.76 1bljA17 ILE 83 HG23 0.19 0.02 -0.13 -0.04 0.93 0.97 1bljA17 ILE 83 HD13 0.33 0.02 0.08 -0.04 0.88 1.27 1bljA17 THR 84 H -0.20 0.23 0.16 -0.55 8.28 7.92 1bljA17 THR 84 HA 0.28 0.26 0.98 -0.75 4.39 5.15 1bljA17 THR 84 HB -0.10 -0.02 -0.04 -0.04 4.32 4.12 1bljA17 THR 84 HG23 0.09 0.00 0.00 -0.04 1.22 1.28 1bljA17 PHE 85 H 0.22 0.58 0.38 -0.55 8.34 8.96 1bljA17 PHE 85 HA 0.03 0.16 0.78 -0.75 4.62 4.84 1bljA17 PHE 85 HB2 0.09 0.03 0.02 -0.04 3.15 3.24 1bljA17 PHE 85 HB3 0.01 -0.10 0.02 -0.04 3.06 2.94 1bljA17 PHE 85 HD2 0.03 0.02 -0.25 -0.04 7.28 7.05 1bljA17 PHE 85 HE2 0.04 -0.02 -0.21 -0.04 7.38 7.15 1bljA17 PHE 85 HZ 0.21 0.01 -0.03 -0.04 7.32 7.47 1bljA17 PRO 86 HA 0.08 0.08 0.30 -0.51 4.44 4.39 1bljA17 PRO 86 HB2 0.06 0.03 -0.00 -0.04 2.28 2.33 1bljA17 PRO 86 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1bljA17 PRO 86 HG2 0.08 -0.04 0.03 -0.04 2.03 2.06 1bljA17 PRO 86 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 1bljA17 PRO 86 HD2 0.17 0.08 0.22 -0.04 3.68 4.11 1bljA17 PRO 86 HD3 0.00 0.20 0.16 -0.04 3.65 3.97 1bljA17 THR 87 H 0.22 0.24 -0.24 -0.55 8.28 7.95 1bljA17 THR 87 HA 0.47 0.20 0.36 -0.75 4.39 4.66 1bljA17 THR 87 HB 0.15 0.26 -0.03 -0.04 4.32 4.66 1bljA17 THR 87 HG23 0.07 -0.05 -0.20 -0.04 1.22 0.99 1bljA17 LEU 88 H -0.17 0.26 0.08 -0.55 8.37 7.99 1bljA17 LEU 88 HA -0.23 0.16 0.46 -0.75 4.35 3.99 1bljA17 LEU 88 HB2 0.08 0.04 0.04 -0.04 1.64 1.75 1bljA17 LEU 88 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1bljA17 LEU 88 HG -1.93 0.01 -0.01 -0.04 1.64 -0.33 1bljA17 LEU 88 HD13 -0.11 0.02 -0.04 -0.04 0.93 0.76 1bljA17 LEU 88 HD23 -0.38 0.01 -0.09 -0.04 0.89 0.39 1bljA17 GLN 89 H 0.01 0.12 -0.20 -0.55 8.47 7.86 1bljA17 GLN 89 HA -0.32 0.08 0.18 -0.75 4.36 3.55 1bljA17 GLN 89 HB2 -0.06 0.09 0.01 -0.04 2.15 2.15 1bljA17 GLN 89 HB3 0.09 0.04 0.03 -0.04 2.02 2.14 1bljA17 GLN 89 HG2 0.08 0.09 -0.01 -0.04 2.40 2.53 1bljA17 GLN 89 HG3 0.07 -0.10 0.04 -0.04 2.39 2.36 1bljA17 GLN 89 HE21 0.02 0.09 -0.05 -0.04 6.97 6.99 1bljA17 GLN 89 HE22 0.03 0.03 -0.02 -0.04 7.69 7.68 1bljA17 ALA 90 H -0.04 0.08 -0.52 -0.55 8.40 7.38 1bljA17 ALA 90 HA -0.08 0.14 0.49 -0.75 4.34 4.13 1bljA17 ALA 90 HB3 0.13 0.04 0.06 -0.04 1.41 1.59 1bljA17 LEU 91 H -0.30 0.31 -0.33 -0.55 8.37 7.51 1bljA17 LEU 91 HA -1.51 0.13 0.58 -0.75 4.35 2.80 1bljA17 LEU 91 HB2 -0.74 0.03 0.02 -0.04 1.64 0.91 1bljA17 LEU 91 HB3 -0.34 0.06 0.23 -0.04 1.64 1.55 1bljA17 LEU 91 HG -0.32 -0.01 -0.12 -0.04 1.64 1.15 1bljA17 LEU 91 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1bljA17 LEU 91 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.48 1bljA17 VAL 92 H -0.57 0.48 -0.06 -0.55 8.24 7.54 1bljA17 VAL 92 HA -0.62 0.06 0.30 -0.75 4.13 3.12 1bljA17 VAL 92 HB -0.98 0.10 -0.04 -0.04 2.12 1.16 1bljA17 VAL 92 HG13 -1.37 -0.01 -0.05 -0.04 0.97 -0.50 1bljA17 VAL 92 HG23 -1.14 -0.00 -0.14 -0.04 0.95 -0.37 1bljA17 GLN 93 H -0.42 0.08 -0.61 -0.55 8.47 6.96 1bljA17 GLN 93 HA -0.23 0.12 0.48 -0.75 4.36 3.97 1bljA17 GLN 93 HB2 -0.12 -0.00 0.03 -0.04 2.15 2.02 1bljA17 GLN 93 HB3 -0.17 0.20 0.12 -0.04 2.02 2.12 1bljA17 GLN 93 HG2 -0.10 0.16 0.14 -0.04 2.40 2.55 1bljA17 GLN 93 HG3 -0.05 0.01 -0.22 -0.04 2.39 2.08 1bljA17 GLN 93 HE21 -0.06 0.02 -0.04 -0.04 6.97 6.85 1bljA17 GLN 93 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 1bljA17 HIS 94 H -0.26 0.30 -0.17 -0.55 8.41 7.73 1bljA17 HIS 94 HA -0.09 0.04 0.38 -0.75 4.63 4.21 1bljA17 HIS 94 HB2 -0.08 0.07 0.18 -0.04 3.26 3.39 1bljA17 HIS 94 HB3 -0.64 0.09 0.16 -0.04 3.20 2.76 1bljA17 HIS 94 HD2 0.03 -0.06 0.13 -0.04 6.97 7.02 1bljA17 HIS 94 HE1 0.21 -0.03 -0.00 -0.04 7.75 7.88 1bljA17 TYR 95 H -0.62 0.28 -0.37 -0.55 8.29 7.03 1bljA17 TYR 95 HA -0.32 0.19 0.04 -0.75 4.56 3.71 1bljA17 TYR 95 HB2 -0.45 0.06 -0.02 -0.04 3.06 2.60 1bljA17 TYR 95 HB3 -0.33 -0.23 0.02 -0.04 2.98 2.40 1bljA17 TYR 95 HD2 -0.42 0.01 -0.17 -0.04 7.15 6.53 1bljA17 TYR 95 HE2 -0.17 -0.06 -0.04 -0.04 6.85 6.54 1bljA17 SER 96 H -0.23 0.16 -0.62 -0.55 8.46 7.23 1bljA17 SER 96 HA -0.17 0.10 0.37 -0.75 4.49 4.03 1bljA17 SER 96 HB2 -0.14 0.09 0.09 -0.04 3.95 3.95 1bljA17 SER 96 HB3 -0.12 -0.02 0.07 -0.04 3.93 3.81 1bljA17 LYS 97 H -0.07 0.15 -0.76 -0.55 8.42 7.18 1bljA17 LYS 97 HA -0.04 0.14 0.81 -0.75 4.32 4.48 1bljA17 LYS 97 HB2 0.02 0.14 0.13 -0.04 1.87 2.12 1bljA17 LYS 97 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 1bljA17 LYS 97 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1bljA17 LYS 97 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1bljA17 LYS 97 HD2 -0.05 0.06 -0.52 -0.04 1.69 1.14 1bljA17 LYS 97 HD3 -0.04 0.20 -0.10 -0.04 1.68 1.71 1bljA17 LYS 97 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1bljA17 LYS 97 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1bljA17 LYS 98 H -0.06 0.58 0.18 -0.55 8.42 8.56 1bljA17 LYS 98 HA -0.06 0.07 0.67 -0.75 4.32 4.25 1bljA17 LYS 98 HB2 -0.01 0.09 -0.36 -0.04 1.87 1.55 1bljA17 LYS 98 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 1bljA17 LYS 98 HG2 -0.03 0.01 0.09 -0.04 1.46 1.49 1bljA17 LYS 98 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1bljA17 LYS 98 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 1bljA17 LYS 98 HD3 -0.05 -0.02 -0.21 -0.04 1.68 1.36 1bljA17 LYS 98 HE2 -0.04 -0.17 0.01 -0.04 2.99 2.76 1bljA17 LYS 98 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.03 1bljA17 GLY 99 H -0.10 0.37 0.34 -0.55 8.43 8.50 1bljA17 GLY 99 HA2 -0.36 -0.01 0.31 -0.51 4.01 3.44 1bljA17 GLY 99 HA3 -0.23 0.08 0.09 -0.51 4.01 3.43 1bljA17 ASP 100 H -0.12 0.14 -0.16 -0.55 8.40 7.71 1bljA17 ASP 100 HA -0.03 0.00 0.31 -0.75 4.63 4.16 1bljA17 ASP 100 HB2 -0.13 0.15 -0.24 -0.04 2.71 2.45 1bljA17 ASP 100 HB3 0.08 0.10 0.08 -0.04 2.70 2.92 1bljA17 GLY 101 H -0.06 0.07 -0.01 -0.55 8.43 7.89 1bljA17 GLY 101 HA2 0.00 0.03 0.31 -0.51 4.01 3.85 1bljA17 GLY 101 HA3 -0.00 0.24 0.72 -0.51 4.01 4.47 1bljA17 LEU 102 H -0.23 0.21 -0.73 -0.55 8.37 7.06 1bljA17 LEU 102 HA -0.15 0.19 0.39 -0.75 4.35 4.02 1bljA17 LEU 102 HB2 -0.44 -0.05 -0.22 -0.04 1.64 0.89 1bljA17 LEU 102 HB3 -0.25 -0.05 -0.14 -0.04 1.64 1.15 1bljA17 LEU 102 HG -1.30 0.10 -0.08 -0.04 1.64 0.32 1bljA17 LEU 102 HD13 -0.89 -0.01 -0.13 -0.04 0.93 -0.14 1bljA17 LEU 102 HD23 -0.42 0.07 -0.23 -0.04 0.89 0.27 1bljA17 CYS 103 H -0.04 -0.05 -0.59 -0.55 8.50 7.28 1bljA17 CYS 103 HA -0.00 -0.01 0.21 -0.75 4.58 4.03 1bljA17 CYS 103 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 1bljA17 CYS 103 HB3 0.03 0.02 -0.20 -0.04 2.97 2.78 1bljA17 GLN 104 H -0.03 0.02 -1.15 -0.55 8.47 6.77 1bljA17 GLN 104 HA -0.00 0.19 0.58 -0.75 4.36 4.37 1bljA17 GLN 104 HB2 0.09 0.03 -0.08 -0.04 2.15 2.16 1bljA17 GLN 104 HB3 0.06 0.11 0.02 -0.04 2.02 2.16 1bljA17 GLN 104 HG2 0.03 -0.04 -0.43 -0.04 2.40 1.92 1bljA17 GLN 104 HG3 0.04 0.05 -0.13 -0.04 2.39 2.31 1bljA17 GLN 104 HE21 0.01 -0.09 -0.05 -0.04 6.97 6.80 1bljA17 GLN 104 HE22 0.00 0.05 0.09 -0.04 7.69 7.79 1bljA17 LYS 105 H 0.04 0.34 0.04 -0.55 8.42 8.29 1bljA17 LYS 105 HA -0.10 -0.09 0.34 -0.75 4.32 3.71 1bljA17 LYS 105 HB2 -0.08 0.17 0.00 -0.04 1.87 1.92 1bljA17 LYS 105 HB3 -0.06 -0.09 -0.13 -0.04 1.79 1.47 1bljA17 LYS 105 HG2 -0.05 0.22 -0.51 -0.04 1.46 1.07 1bljA17 LYS 105 HG3 -0.05 0.18 -0.28 -0.04 1.46 1.27 1bljA17 LYS 105 HD2 -0.02 -0.23 -0.28 -0.04 1.69 1.12 1bljA17 LYS 105 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.54 1bljA17 LYS 105 HE2 -0.02 0.11 -0.04 -0.04 2.99 3.00 1bljA17 LYS 105 HE3 -0.03 -0.08 -0.05 -0.04 2.99 2.79 1bljA17 LEU 106 H -0.21 0.22 -0.08 -0.55 8.37 7.75 1bljA17 LEU 106 HA -0.43 0.07 0.53 -0.75 4.35 3.76 1bljA17 LEU 106 HB2 -0.31 0.02 -0.49 -0.04 1.64 0.81 1bljA17 LEU 106 HB3 -0.35 0.02 -0.13 -0.04 1.64 1.14 1bljA17 LEU 106 HG -0.53 0.04 -0.07 -0.04 1.64 1.04 1bljA17 LEU 106 HD13 -0.70 0.02 -0.03 -0.04 0.93 0.17 1bljA17 LEU 106 HD23 -1.58 -0.02 -0.13 -0.04 0.89 -0.88 1bljA17 THR 107 H -0.11 0.22 -0.08 -0.55 8.28 7.76 1bljA17 THR 107 HA -0.06 0.24 0.79 -0.75 4.39 4.60 1bljA17 THR 107 HB -0.02 -0.01 0.00 -0.04 4.32 4.25 1bljA17 THR 107 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.04 1bljA17 LEU 108 H 0.00 0.12 -0.07 -0.55 8.37 7.87 1bljA17 LEU 108 HA 0.00 0.24 0.87 -0.75 4.35 4.70 1bljA17 LEU 108 HB2 0.02 -0.06 0.02 -0.04 1.64 1.57 1bljA17 LEU 108 HB3 0.02 0.10 -0.00 -0.04 1.64 1.71 1bljA17 LEU 108 HG -0.00 -0.12 -0.47 -0.04 1.64 1.01 1bljA17 LEU 108 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1bljA17 LEU 108 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.88 1bljA17 PRO 109 HA 0.12 -0.05 0.49 -0.51 4.44 4.49 1bljA17 PRO 109 HB2 0.10 0.04 0.03 -0.04 2.28 2.41 1bljA17 PRO 109 HB3 0.22 -0.21 0.13 -0.04 2.02 2.13 1bljA17 PRO 109 HG2 0.14 0.13 0.20 -0.04 2.03 2.46 1bljA17 PRO 109 HG3 0.19 -0.01 0.10 -0.04 2.03 2.28 1bljA17 PRO 109 HD2 0.05 0.21 0.27 -0.04 3.68 4.16 1bljA17 PRO 109 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 1bljA17 CYS 110 H 0.06 0.10 0.11 -0.55 8.50 8.23 1bljA17 CYS 110 HA 0.01 0.08 0.25 -0.75 4.58 4.16 1bljA17 CYS 110 HB2 -0.00 0.02 -0.03 -0.04 2.97 2.92 1bljA17 CYS 110 HB3 -0.09 0.01 -0.11 -0.04 2.97 2.74 1bljA17 VAL 111 H -0.02 0.13 0.05 -0.55 8.24 7.85 1bljA17 VAL 111 HA -0.01 0.07 0.47 -0.75 4.13 3.90 1bljA17 VAL 111 HB -0.00 0.05 0.07 -0.04 2.12 2.19 1bljA17 VAL 111 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 1bljA17 VAL 111 HG23 -0.00 -0.05 0.08 -0.04 0.95 0.93 1bljA17 ASN 112 H -0.00 0.10 0.14 -0.55 8.53 8.21 1bljA17 ASN 112 HA -0.01 0.09 0.31 -0.75 4.76 4.40 1bljA17 ASN 112 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1bljA17 ASN 112 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 1bljA17 ASN 112 HD21 0.03 -0.01 0.04 -0.04 7.03 7.06 1bljA17 ASN 112 HD22 0.04 -0.01 0.01 -0.04 7.74 7.75 1bljA17 LEU 113 H -0.00 0.15 -0.11 -0.55 8.37 7.85 1bljA17 LEU 113 HA -0.01 0.17 0.43 -0.75 4.35 4.19 1bljA17 LEU 113 HB2 0.01 -0.10 0.07 -0.04 1.64 1.58 1bljA17 LEU 113 HB3 0.02 0.16 -0.10 -0.04 1.64 1.68 1bljA17 LEU 113 HG 0.01 -0.08 -0.15 -0.04 1.64 1.38 1bljA17 LEU 113 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 1bljA17 LEU 113 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1bljA17 ALA 114 H 0.00 0.13 0.01 -0.55 8.40 7.99 1bljA17 ALA 114 HA -0.00 0.19 0.39 -0.75 4.34 4.16 1bljA17 ALA 114 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44