============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 15 1.000 24.426 -4.302 16.903 -99.200 -91.000 HIS 25 0.900 23.929 11.333 29.796 -99.200 -91.000 TYR 26 0.840 19.311 14.137 24.009 -99.200 -91.000 PHE 46 1.000 15.252 10.761 25.523 -99.200 -91.000 PHE 48 1.000 14.940 5.602 22.297 -99.200 -91.000 TRP 59 1.040 17.474 10.418 18.275 -99.200 -91.000 TRP6 59 1.020 18.042 9.904 20.511 -99.200 -91.000 TYR 80 0.840 13.910 9.229 7.290 -99.200 -91.000 TYR 82 0.840 11.469 17.665 16.213 -99.200 -91.000 HIS 87 0.900 8.054 21.351 19.981 -99.200 -91.000 HIS 94 0.900 11.199 23.774 5.336 -99.200 -91.000 PHE 99 1.000 19.192 14.567 17.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bl4B1 GLY 1 HA2 -1.62 -0.05 0.13 -0.51 4.01 1.96 1bl4B1 GLY 1 HA3 -0.41 0.02 0.16 -0.51 4.01 3.26 1bl4B1 VAL 2 H -0.33 0.17 0.09 -0.55 8.24 7.62 1bl4B1 VAL 2 HA -0.11 0.39 1.13 -0.75 4.13 4.78 1bl4B1 VAL 2 HB -0.09 -0.11 0.01 -0.04 2.12 1.89 1bl4B1 VAL 2 HG13 -0.09 -0.01 0.02 -0.04 0.97 0.85 1bl4B1 VAL 2 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.72 1bl4B1 GLN 3 H -0.04 0.58 0.31 -0.55 8.47 8.78 1bl4B1 GLN 3 HA -0.04 0.14 0.89 -0.75 4.36 4.60 1bl4B1 GLN 3 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.21 1bl4B1 GLN 3 HB3 -0.02 0.03 0.01 -0.04 2.02 2.00 1bl4B1 GLN 3 HG2 -0.04 0.03 -0.05 -0.04 2.40 2.30 1bl4B1 GLN 3 HG3 -0.05 -0.01 -0.24 -0.04 2.39 2.05 1bl4B1 GLN 3 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1bl4B1 GLN 3 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1bl4B1 VAL 4 H -0.02 0.21 0.15 -0.55 8.24 8.02 1bl4B1 VAL 4 HA -0.02 0.27 1.00 -0.75 4.13 4.63 1bl4B1 VAL 4 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 1bl4B1 VAL 4 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.69 1bl4B1 VAL 4 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 1bl4B1 GLU 5 H -0.00 0.67 0.30 -0.55 8.60 9.02 1bl4B1 GLU 5 HA -0.00 0.16 0.94 -0.75 4.29 4.64 1bl4B1 GLU 5 HB2 0.00 0.00 -0.01 -0.04 2.09 2.05 1bl4B1 GLU 5 HB3 0.01 -0.04 0.18 -0.04 1.99 2.09 1bl4B1 GLU 5 HG2 0.01 0.07 -0.27 -0.04 2.34 2.10 1bl4B1 GLU 5 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1bl4B1 THR 6 H 0.00 0.16 0.09 -0.55 8.28 7.99 1bl4B1 THR 6 HA 0.00 0.11 0.87 -0.75 4.39 4.61 1bl4B1 THR 6 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1bl4B1 THR 6 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1bl4B1 ILE 7 H 0.01 0.63 0.45 -0.55 8.25 8.79 1bl4B1 ILE 7 HA 0.01 0.14 0.81 -0.75 4.18 4.38 1bl4B1 ILE 7 HB 0.01 0.01 -0.09 -0.04 1.89 1.78 1bl4B1 ILE 7 HG12 0.01 0.01 -0.10 -0.04 1.49 1.38 1bl4B1 ILE 7 HG13 0.01 0.01 -0.18 -0.04 1.21 1.01 1bl4B1 ILE 7 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 1bl4B1 ILE 7 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1bl4B1 SER 8 H 0.00 0.40 0.35 -0.55 8.46 8.67 1bl4B1 SER 8 HA 0.00 0.17 0.61 -0.75 4.49 4.51 1bl4B1 SER 8 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 1bl4B1 SER 8 HB3 0.00 -0.10 0.14 -0.04 3.93 3.93 1bl4B1 PRO 9 HA -0.01 -0.02 0.62 -0.51 4.44 4.52 1bl4B1 PRO 9 HB2 -0.01 0.17 0.04 -0.04 2.28 2.44 1bl4B1 PRO 9 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1bl4B1 PRO 9 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 1bl4B1 PRO 9 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1bl4B1 PRO 9 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1bl4B1 PRO 9 HD3 0.00 0.12 0.09 -0.04 3.65 3.82 1bl4B1 GLY 10 H -0.03 0.00 0.11 -0.55 8.43 7.97 1bl4B1 GLY 10 HA2 -0.05 0.23 0.46 -0.51 4.01 4.14 1bl4B1 GLY 10 HA3 -0.08 -0.06 0.16 -0.51 4.01 3.51 1bl4B1 ASP 11 H -0.12 0.41 0.15 -0.55 8.40 8.29 1bl4B1 ASP 11 HA -0.05 0.23 0.56 -0.75 4.63 4.62 1bl4B1 ASP 11 HB2 -0.05 0.03 0.17 -0.04 2.71 2.81 1bl4B1 ASP 11 HB3 -0.06 0.11 0.12 -0.04 2.70 2.83 1bl4B1 GLY 12 H -0.16 -0.01 -0.35 -0.55 8.43 7.36 1bl4B1 GLY 12 HA2 -0.04 0.02 0.19 -0.51 4.01 3.67 1bl4B1 GLY 12 HA3 0.01 0.13 0.32 -0.51 4.01 3.95 1bl4B1 ARG 13 H -0.24 -0.20 -0.37 -0.55 8.46 7.10 1bl4B1 ARG 13 HA 0.15 0.24 0.89 -0.75 4.34 4.87 1bl4B1 ARG 13 HB2 0.02 -0.02 -0.03 -0.04 1.90 1.84 1bl4B1 ARG 13 HB3 0.02 0.11 -0.19 -0.04 1.80 1.70 1bl4B1 ARG 13 HG2 -0.06 0.01 -0.14 -0.04 1.67 1.43 1bl4B1 ARG 13 HG3 -0.05 -0.05 -0.08 -0.04 1.67 1.45 1bl4B1 ARG 13 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.22 1bl4B1 ARG 13 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1bl4B1 THR 14 H -0.23 -0.06 0.07 -0.55 8.28 7.51 1bl4B1 THR 14 HA -0.04 0.23 0.82 -0.75 4.39 4.64 1bl4B1 THR 14 HB -0.13 -0.16 0.26 -0.04 4.32 4.24 1bl4B1 THR 14 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 1bl4B1 PHE 15 H 0.16 0.29 0.12 -0.55 8.34 8.35 1bl4B1 PHE 15 HA -0.01 0.31 0.86 -0.75 4.62 5.03 1bl4B1 PHE 15 HB2 -0.01 -0.06 -0.00 -0.04 3.15 3.04 1bl4B1 PHE 15 HB3 -0.01 0.22 -0.04 -0.04 3.06 3.19 1bl4B1 PHE 15 HD2 -0.01 0.20 -0.38 -0.04 7.28 7.05 1bl4B1 PHE 15 HE2 -0.01 0.15 -0.34 -0.04 7.38 7.14 1bl4B1 PHE 15 HZ -0.01 -0.02 -0.19 -0.04 7.32 7.06 1bl4B1 PRO 16 HA 0.01 -0.05 0.36 -0.51 4.44 4.25 1bl4B1 PRO 16 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.20 1bl4B1 PRO 16 HB3 -0.03 -0.03 -0.06 -0.04 2.02 1.86 1bl4B1 PRO 16 HG2 0.05 0.12 -0.07 -0.04 2.03 2.08 1bl4B1 PRO 16 HG3 0.00 -0.06 -0.03 -0.04 2.03 1.90 1bl4B1 PRO 16 HD2 0.18 0.21 0.16 -0.04 3.68 4.19 1bl4B1 PRO 16 HD3 0.10 0.39 0.32 -0.04 3.65 4.41 1bl4B1 LYS 17 H 0.00 0.09 0.16 -0.55 8.42 8.11 1bl4B1 LYS 17 HA 0.02 0.18 0.81 -0.75 4.32 4.58 1bl4B1 LYS 17 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1bl4B1 LYS 17 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1bl4B1 LYS 17 HG2 0.01 -0.02 0.01 -0.04 1.46 1.43 1bl4B1 LYS 17 HG3 0.03 0.06 -0.03 -0.04 1.46 1.47 1bl4B1 LYS 17 HD2 0.03 0.05 0.05 -0.04 1.69 1.78 1bl4B1 LYS 17 HD3 0.01 -0.07 0.02 -0.04 1.68 1.61 1bl4B1 LYS 17 HE2 0.02 -0.06 0.01 -0.04 2.99 2.93 1bl4B1 LYS 17 HE3 0.05 0.02 0.01 -0.04 2.99 3.04 1bl4B1 ARG 18 H 0.01 0.14 0.11 -0.55 8.46 8.17 1bl4B1 ARG 18 HA 0.02 -0.05 0.27 -0.75 4.34 3.82 1bl4B1 ARG 18 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 1bl4B1 ARG 18 HB3 0.02 0.07 0.01 -0.04 1.80 1.85 1bl4B1 ARG 18 HG2 0.03 -0.07 -0.06 -0.04 1.67 1.54 1bl4B1 ARG 18 HG3 0.02 0.03 0.06 -0.04 1.67 1.74 1bl4B1 ARG 18 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1bl4B1 ARG 18 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1bl4B1 GLY 19 H -0.00 0.57 0.30 -0.55 8.43 8.74 1bl4B1 GLY 19 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.79 1bl4B1 GLY 19 HA3 -0.01 0.14 0.66 -0.51 4.01 4.29 1bl4B1 GLN 20 H -0.03 0.50 0.01 -0.55 8.47 8.41 1bl4B1 GLN 20 HA -0.05 0.19 0.85 -0.75 4.36 4.60 1bl4B1 GLN 20 HB2 -0.04 0.14 0.14 -0.04 2.15 2.35 1bl4B1 GLN 20 HB3 -0.06 0.01 -0.06 -0.04 2.02 1.87 1bl4B1 GLN 20 HG2 -0.03 0.06 0.02 -0.04 2.40 2.40 1bl4B1 GLN 20 HG3 -0.02 0.02 -0.10 -0.04 2.39 2.25 1bl4B1 GLN 20 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.86 1bl4B1 GLN 20 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.59 1bl4B1 THR 21 H -0.08 0.65 0.20 -0.55 8.28 8.50 1bl4B1 THR 21 HA -0.20 0.15 0.69 -0.75 4.39 4.28 1bl4B1 THR 21 HB -0.08 -0.14 0.12 -0.04 4.32 4.18 1bl4B1 THR 21 HG23 -0.11 -0.00 -0.24 -0.04 1.22 0.82 1bl4B1 CYS 22 H -0.49 0.67 0.39 -0.55 8.50 8.53 1bl4B1 CYS 22 HA -0.13 0.20 0.92 -0.75 4.58 4.82 1bl4B1 CYS 22 HB2 -0.76 -0.05 0.09 -0.04 2.97 2.21 1bl4B1 CYS 22 HB3 -0.07 0.02 -0.06 -0.04 2.97 2.82 1bl4B1 VAL 23 H -0.02 0.63 0.30 -0.55 8.24 8.60 1bl4B1 VAL 23 HA 0.03 0.31 0.97 -0.75 4.13 4.68 1bl4B1 VAL 23 HB -0.00 -0.12 0.14 -0.04 2.12 2.10 1bl4B1 VAL 23 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 1bl4B1 VAL 23 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 1bl4B1 VAL 24 H 0.21 0.78 0.32 -0.55 8.24 9.00 1bl4B1 VAL 24 HA 0.12 0.15 1.01 -0.75 4.13 4.66 1bl4B1 VAL 24 HB 0.23 0.08 0.03 -0.04 2.12 2.43 1bl4B1 VAL 24 HG13 0.22 -0.02 -0.35 -0.04 0.97 0.78 1bl4B1 VAL 24 HG23 0.74 -0.02 -0.26 -0.04 0.95 1.38 1bl4B1 HIS 25 H 0.22 0.50 0.39 -0.55 8.41 8.98 1bl4B1 HIS 25 HA 0.15 0.07 0.93 -0.75 4.63 5.02 1bl4B1 HIS 25 HB2 0.08 0.04 0.13 -0.04 3.26 3.48 1bl4B1 HIS 25 HB3 0.05 0.01 0.02 -0.04 3.20 3.23 1bl4B1 HIS 25 HD2 0.05 0.02 -0.08 -0.04 6.97 6.91 1bl4B1 HIS 25 HE1 0.02 0.18 -0.42 -0.04 7.75 7.49 1bl4B1 TYR 26 H -0.03 0.10 0.29 -0.55 8.29 8.10 1bl4B1 TYR 26 HA 0.22 0.49 1.00 -0.75 4.56 5.52 1bl4B1 TYR 26 HB2 0.53 0.07 0.01 -0.04 3.06 3.62 1bl4B1 TYR 26 HB3 0.47 -0.00 -0.20 -0.04 2.98 3.20 1bl4B1 TYR 26 HD2 0.29 0.03 -0.29 -0.04 7.15 7.14 1bl4B1 TYR 26 HE2 -0.17 0.06 -0.13 -0.04 6.85 6.57 1bl4B1 THR 27 H 0.33 0.59 0.39 -0.55 8.28 9.04 1bl4B1 THR 27 HA 0.06 0.12 0.97 -0.75 4.39 4.79 1bl4B1 THR 27 HB 0.08 -0.02 0.20 -0.04 4.32 4.55 1bl4B1 THR 27 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1bl4B1 GLY 28 H 0.15 0.81 0.43 -0.55 8.43 9.27 1bl4B1 GLY 28 HA2 -0.48 0.24 1.16 -0.51 4.01 4.42 1bl4B1 GLY 28 HA3 -0.42 -0.02 0.41 -0.51 4.01 3.47 1bl4B1 MET 29 H -0.33 0.68 0.41 -0.55 8.47 8.69 1bl4B1 MET 29 HA -0.10 0.06 0.76 -0.75 4.52 4.48 1bl4B1 MET 29 HB2 -0.04 0.07 -0.30 -0.04 2.15 1.83 1bl4B1 MET 29 HB3 -0.05 -0.06 -0.26 -0.04 2.03 1.62 1bl4B1 MET 29 HG2 -0.06 0.15 0.01 -0.04 2.63 2.68 1bl4B1 MET 29 HG3 -0.03 0.05 -0.13 -0.04 2.56 2.41 1bl4B1 MET 29 HE3 0.02 -0.00 -0.15 -0.04 2.10 1.93 1bl4B1 LEU 30 H -0.05 0.54 0.22 -0.55 8.37 8.53 1bl4B1 LEU 30 HA -0.04 0.23 0.80 -0.75 4.35 4.59 1bl4B1 LEU 30 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.67 1bl4B1 LEU 30 HB3 -0.01 -0.12 0.18 -0.04 1.64 1.66 1bl4B1 LEU 30 HG -0.01 0.01 0.07 -0.04 1.64 1.66 1bl4B1 LEU 30 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 1bl4B1 LEU 30 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.83 1bl4B1 GLU 31 H 0.00 0.26 0.23 -0.55 8.60 8.55 1bl4B1 GLU 31 HA 0.00 0.10 0.33 -0.75 4.29 3.96 1bl4B1 GLU 31 HB2 0.02 0.07 0.18 -0.04 2.09 2.31 1bl4B1 GLU 31 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1bl4B1 GLU 31 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1bl4B1 GLU 31 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1bl4B1 ASP 32 H -0.00 0.02 -0.29 -0.55 8.40 7.58 1bl4B1 ASP 32 HA -0.00 0.21 0.65 -0.75 4.63 4.74 1bl4B1 ASP 32 HB2 -0.00 0.05 0.16 -0.04 2.71 2.87 1bl4B1 ASP 32 HB3 0.00 0.01 0.05 -0.04 2.70 2.71 1bl4B1 GLY 33 H -0.01 0.50 -0.57 -0.55 8.43 7.81 1bl4B1 GLY 33 HA2 -0.01 0.05 0.21 -0.51 4.01 3.74 1bl4B1 GLY 33 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 1bl4B1 LYS 34 H -0.02 -0.03 -0.29 -0.55 8.42 7.53 1bl4B1 LYS 34 HA -0.01 0.12 0.57 -0.75 4.32 4.24 1bl4B1 LYS 34 HB2 -0.02 0.08 0.07 -0.04 1.87 1.97 1bl4B1 LYS 34 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1bl4B1 LYS 34 HG2 -0.02 -0.13 0.03 -0.04 1.46 1.30 1bl4B1 LYS 34 HG3 -0.03 0.00 -0.16 -0.04 1.46 1.23 1bl4B1 LYS 34 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1bl4B1 LYS 34 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1bl4B1 LYS 34 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1bl4B1 LYS 34 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1bl4B1 LYS 35 H -0.02 0.12 0.21 -0.55 8.42 8.18 1bl4B1 LYS 35 HA -0.04 0.14 0.73 -0.75 4.32 4.40 1bl4B1 LYS 35 HB2 -0.02 0.02 0.11 -0.04 1.87 1.95 1bl4B1 LYS 35 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 1bl4B1 LYS 35 HG2 -0.02 0.01 -0.40 -0.04 1.46 1.02 1bl4B1 LYS 35 HG3 -0.01 0.05 0.02 -0.04 1.46 1.47 1bl4B1 LYS 35 HD2 -0.02 -0.10 -0.12 -0.04 1.69 1.42 1bl4B1 LYS 35 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1bl4B1 LYS 35 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1bl4B1 LYS 35 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.86 1bl4B1 VAL 36 H -0.05 0.54 0.39 -0.55 8.24 8.56 1bl4B1 VAL 36 HA -0.03 0.24 1.02 -0.75 4.13 4.60 1bl4B1 VAL 36 HB -0.06 0.16 0.13 -0.04 2.12 2.31 1bl4B1 VAL 36 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 1bl4B1 VAL 36 HG23 -0.07 -0.04 -0.15 -0.04 0.95 0.65 1bl4B1 ASP 37 H -0.00 0.28 0.30 -0.55 8.40 8.44 1bl4B1 ASP 37 HA 0.01 0.14 0.58 -0.75 4.63 4.60 1bl4B1 ASP 37 HB2 0.02 0.21 -0.24 -0.04 2.71 2.66 1bl4B1 ASP 37 HB3 0.12 -0.09 -0.10 -0.04 2.70 2.59 1bl4B1 SER 38 H -0.03 0.33 0.19 -0.55 8.46 8.39 1bl4B1 SER 38 HA -0.28 0.22 1.01 -0.75 4.49 4.70 1bl4B1 SER 38 HB2 -0.04 0.05 0.03 -0.04 3.95 3.95 1bl4B1 SER 38 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 1bl4B1 SER 39 H -0.76 0.48 0.38 -0.55 8.46 8.02 1bl4B1 SER 39 HA -0.07 0.18 0.65 -0.75 4.49 4.49 1bl4B1 SER 39 HB2 0.12 0.21 0.24 -0.04 3.95 4.48 1bl4B1 SER 39 HB3 -0.18 0.03 0.21 -0.04 3.93 3.95 1bl4B1 ARG 40 H -0.10 0.15 -0.08 -0.55 8.46 7.88 1bl4B1 ARG 40 HA -0.25 0.11 0.40 -0.75 4.34 3.84 1bl4B1 ARG 40 HB2 -0.09 -0.01 0.03 -0.04 1.90 1.79 1bl4B1 ARG 40 HB3 -0.13 0.06 0.05 -0.04 1.80 1.74 1bl4B1 ARG 40 HG2 -0.44 0.05 -0.00 -0.04 1.67 1.23 1bl4B1 ARG 40 HG3 -0.15 -0.12 -0.01 -0.04 1.67 1.34 1bl4B1 ARG 40 HD2 -0.05 0.00 -0.07 -0.04 3.22 3.06 1bl4B1 ARG 40 HD3 -0.09 0.04 -0.04 -0.04 3.22 3.09 1bl4B1 ASP 41 H -0.05 0.21 -0.65 -0.55 8.40 7.37 1bl4B1 ASP 41 HA -0.02 0.15 0.66 -0.75 4.63 4.67 1bl4B1 ASP 41 HB2 -0.02 0.19 0.12 -0.04 2.71 2.96 1bl4B1 ASP 41 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 1bl4B1 ARG 42 H 0.03 0.46 -0.34 -0.55 8.46 8.06 1bl4B1 ARG 42 HA 0.02 0.31 1.25 -0.75 4.34 5.17 1bl4B1 ARG 42 HB2 0.06 0.10 0.19 -0.04 1.90 2.21 1bl4B1 ARG 42 HB3 0.06 -0.01 0.24 -0.04 1.80 2.04 1bl4B1 ARG 42 HG2 0.03 0.06 -0.08 -0.04 1.67 1.63 1bl4B1 ARG 42 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 1bl4B1 ARG 42 HD2 0.06 0.01 0.04 -0.04 3.22 3.28 1bl4B1 ARG 42 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.21 1bl4B1 ASN 43 H 0.04 0.15 -0.07 -0.55 8.53 8.11 1bl4B1 ASN 43 HA 0.05 -0.02 0.34 -0.75 4.76 4.38 1bl4B1 ASN 43 HB2 0.03 0.30 -0.17 -0.04 2.88 3.00 1bl4B1 ASN 43 HB3 0.03 -0.04 0.12 -0.04 2.79 2.86 1bl4B1 ASN 43 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.95 1bl4B1 ASN 43 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1bl4B1 LYS 44 H 0.11 0.25 -0.44 -0.55 8.42 7.78 1bl4B1 LYS 44 HA 0.09 0.05 0.27 -0.75 4.32 3.98 1bl4B1 LYS 44 HB2 0.03 -0.03 0.20 -0.04 1.87 2.03 1bl4B1 LYS 44 HB3 0.04 0.08 -0.18 -0.04 1.79 1.69 1bl4B1 LYS 44 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.37 1bl4B1 LYS 44 HG3 0.03 0.22 -0.19 -0.04 1.46 1.48 1bl4B1 LYS 44 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1bl4B1 LYS 44 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1bl4B1 LYS 44 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1bl4B1 LYS 44 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1bl4B1 PRO 45 HA -0.52 0.00 0.65 -0.51 4.44 4.07 1bl4B1 PRO 45 HB2 -0.14 0.07 -0.05 -0.04 2.28 2.11 1bl4B1 PRO 45 HB3 -0.53 -0.04 -0.04 -0.04 2.02 1.37 1bl4B1 PRO 45 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.96 1bl4B1 PRO 45 HG3 -0.05 0.02 -0.02 -0.04 2.03 1.95 1bl4B1 PRO 45 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1bl4B1 PRO 45 HD3 0.03 0.11 0.05 -0.04 3.65 3.80 1bl4B1 PHE 46 H 0.19 0.46 0.40 -0.55 8.34 8.84 1bl4B1 PHE 46 HA 0.11 0.10 0.62 -0.75 4.62 4.70 1bl4B1 PHE 46 HB2 0.37 -0.05 0.13 -0.04 3.15 3.56 1bl4B1 PHE 46 HB3 0.40 -0.01 0.12 -0.04 3.06 3.54 1bl4B1 PHE 46 HD2 0.28 -0.02 -0.12 -0.04 7.28 7.38 1bl4B1 PHE 46 HE2 -0.19 -0.03 -0.12 -0.04 7.38 7.00 1bl4B1 PHE 46 HZ -0.25 0.01 -0.08 -0.04 7.32 6.95 1bl4B1 LYS 47 H -0.64 0.24 0.22 -0.55 8.42 7.68 1bl4B1 LYS 47 HA -0.04 0.43 1.07 -0.75 4.32 5.02 1bl4B1 LYS 47 HB2 -0.16 -0.03 0.03 -0.04 1.87 1.67 1bl4B1 LYS 47 HB3 -0.11 -0.04 -0.04 -0.04 1.79 1.56 1bl4B1 LYS 47 HG2 -0.05 0.02 -0.25 -0.04 1.46 1.15 1bl4B1 LYS 47 HG3 -0.07 0.11 -0.27 -0.04 1.46 1.19 1bl4B1 LYS 47 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.49 1bl4B1 LYS 47 HD3 -0.06 -0.04 -0.13 -0.04 1.68 1.41 1bl4B1 LYS 47 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.78 1bl4B1 LYS 47 HE3 -0.03 0.06 -0.08 -0.04 2.99 2.90 1bl4B1 PHE 48 H -0.17 0.51 0.29 -0.55 8.34 8.41 1bl4B1 PHE 48 HA -0.14 0.12 0.54 -0.75 4.62 4.39 1bl4B1 PHE 48 HB2 0.02 -0.03 -0.00 -0.04 3.15 3.09 1bl4B1 PHE 48 HB3 -0.12 0.09 -0.28 -0.04 3.06 2.71 1bl4B1 PHE 48 HD2 0.24 0.04 -0.33 -0.04 7.28 7.19 1bl4B1 PHE 48 HE2 0.30 -0.02 -0.21 -0.04 7.38 7.42 1bl4B1 PHE 48 HZ 0.20 0.04 -0.18 -0.04 7.32 7.34 1bl4B1 MET 49 H 0.09 0.17 0.10 -0.55 8.47 8.28 1bl4B1 MET 49 HA -0.19 0.28 0.82 -0.75 4.52 4.68 1bl4B1 MET 49 HB2 -0.04 -0.00 -0.08 -0.04 2.15 1.98 1bl4B1 MET 49 HB3 0.01 -0.04 0.04 -0.04 2.03 2.00 1bl4B1 MET 49 HG2 -0.01 0.03 -0.27 -0.04 2.63 2.35 1bl4B1 MET 49 HG3 -0.05 0.07 -0.45 -0.04 2.56 2.09 1bl4B1 MET 49 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.97 1bl4B1 LEU 50 H -0.14 0.66 0.25 -0.55 8.37 8.59 1bl4B1 LEU 50 HA 0.20 -0.02 0.54 -0.75 4.35 4.31 1bl4B1 LEU 50 HB2 -0.08 0.10 0.07 -0.04 1.64 1.69 1bl4B1 LEU 50 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1bl4B1 LEU 50 HG 0.08 -0.06 -0.07 -0.04 1.64 1.55 1bl4B1 LEU 50 HD13 0.23 0.03 -0.01 -0.04 0.93 1.13 1bl4B1 LEU 50 HD23 0.04 -0.00 -0.36 -0.04 0.89 0.53 1bl4B1 GLY 51 H 0.12 0.11 0.21 -0.55 8.43 8.33 1bl4B1 GLY 51 HA2 0.05 0.04 0.34 -0.51 4.01 3.93 1bl4B1 GLY 51 HA3 0.04 0.12 0.49 -0.51 4.01 4.15 1bl4B1 LYS 52 H 0.09 0.11 -0.07 -0.55 8.42 7.99 1bl4B1 LYS 52 HA 0.03 0.26 0.80 -0.75 4.32 4.65 1bl4B1 LYS 52 HB2 0.03 0.04 -0.23 -0.04 1.87 1.67 1bl4B1 LYS 52 HB3 0.06 -0.00 -0.01 -0.04 1.79 1.79 1bl4B1 LYS 52 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1bl4B1 LYS 52 HG3 0.02 0.01 0.11 -0.04 1.46 1.56 1bl4B1 LYS 52 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 1bl4B1 LYS 52 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1bl4B1 LYS 52 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1bl4B1 LYS 52 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1bl4B1 GLN 53 H 0.05 0.00 -0.06 -0.55 8.47 7.92 1bl4B1 GLN 53 HA 0.02 0.00 0.29 -0.75 4.36 3.92 1bl4B1 GLN 53 HB2 0.01 0.15 -0.17 -0.04 2.15 2.09 1bl4B1 GLN 53 HB3 -0.00 0.03 0.21 -0.04 2.02 2.22 1bl4B1 GLN 53 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1bl4B1 GLN 53 HG3 0.01 -0.03 -0.10 -0.04 2.39 2.23 1bl4B1 GLN 53 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1bl4B1 GLN 53 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1bl4B1 GLU 54 H 0.09 -0.03 -0.21 -0.55 8.60 7.90 1bl4B1 GLU 54 HA 0.02 0.21 0.51 -0.75 4.29 4.29 1bl4B1 GLU 54 HB2 0.19 -0.05 0.04 -0.04 2.09 2.22 1bl4B1 GLU 54 HB3 0.08 0.03 0.07 -0.04 1.99 2.13 1bl4B1 GLU 54 HG2 0.04 0.10 -0.04 -0.04 2.34 2.41 1bl4B1 GLU 54 HG3 0.07 -0.05 -0.13 -0.04 2.34 2.20 1bl4B1 VAL 55 H -0.01 0.01 -0.13 -0.55 8.24 7.55 1bl4B1 VAL 55 HA -0.20 0.26 0.86 -0.75 4.13 4.30 1bl4B1 VAL 55 HB -0.54 -0.06 0.03 -0.04 2.12 1.51 1bl4B1 VAL 55 HG13 -0.44 0.00 -0.25 -0.04 0.97 0.25 1bl4B1 VAL 55 HG23 -0.21 0.00 -0.19 -0.04 0.95 0.51 1bl4B1 ILE 56 H -0.36 0.11 0.08 -0.55 8.25 7.53 1bl4B1 ILE 56 HA -0.19 0.16 0.37 -0.75 4.18 3.76 1bl4B1 ILE 56 HB -0.23 0.15 0.18 -0.04 1.89 1.95 1bl4B1 ILE 56 HG12 -0.50 -0.02 0.06 -0.04 1.49 0.99 1bl4B1 ILE 56 HG13 -0.10 -0.28 -0.11 -0.04 1.21 0.68 1bl4B1 ILE 56 HG23 -0.61 0.03 -0.01 -0.04 0.93 0.30 1bl4B1 ILE 56 HD13 -0.08 0.03 -0.04 -0.04 0.88 0.76 1bl4B1 ARG 57 H -0.09 0.24 0.15 -0.55 8.46 8.21 1bl4B1 ARG 57 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1bl4B1 ARG 57 HB2 -0.10 0.08 0.18 -0.04 1.90 2.02 1bl4B1 ARG 57 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1bl4B1 ARG 57 HG2 -0.27 0.05 0.03 -0.04 1.67 1.44 1bl4B1 ARG 57 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.58 1bl4B1 ARG 57 HD2 -0.13 0.07 0.06 -0.04 3.22 3.17 1bl4B1 ARG 57 HD3 -0.09 0.01 0.03 -0.04 3.22 3.12 1bl4B1 GLY 58 H 0.14 0.69 0.08 -0.55 8.43 8.79 1bl4B1 GLY 58 HA2 0.19 0.03 0.36 -0.51 4.01 4.09 1bl4B1 GLY 58 HA3 0.16 0.09 0.22 -0.51 4.01 3.97 1bl4B1 TRP 59 H 0.19 0.26 -0.46 -0.55 7.97 7.41 1bl4B1 TRP 59 HA -0.18 0.05 0.50 -0.75 4.62 4.24 1bl4B1 TRP 59 HB2 -0.33 0.11 0.00 -0.04 3.23 2.98 1bl4B1 TRP 59 HB3 -0.41 0.00 -0.18 -0.04 3.23 2.61 1bl4B1 TRP 59 HD1 -0.59 -0.03 -0.18 -0.04 7.22 6.38 1bl4B1 TRP 59 HE1 -2.74 0.02 -0.12 -0.04 10.20 7.31 1bl4B1 TRP 59 HE3 -0.83 -0.01 -0.17 -0.04 7.59 6.54 1bl4B1 TRP 59 HZ2 -0.53 -0.01 -0.14 -0.04 7.44 6.71 1bl4B1 TRP 59 HZ3 0.14 0.03 -0.19 -0.04 7.13 7.08 1bl4B1 TRP 59 HH2 -0.10 -0.01 -0.19 -0.04 7.19 6.85 1bl4B1 GLU 60 H 0.12 0.43 -0.08 -0.55 8.60 8.52 1bl4B1 GLU 60 HA 0.22 -0.03 0.31 -0.75 4.29 4.03 1bl4B1 GLU 60 HB2 0.08 0.18 0.15 -0.04 2.09 2.46 1bl4B1 GLU 60 HB3 0.10 -0.02 -0.01 -0.04 1.99 2.02 1bl4B1 GLU 60 HG2 0.08 0.06 -0.05 -0.04 2.34 2.39 1bl4B1 GLU 60 HG3 0.06 0.06 -0.00 -0.04 2.34 2.41 1bl4B1 GLU 61 H 0.09 0.44 -0.25 -0.55 8.60 8.33 1bl4B1 GLU 61 HA 0.05 0.10 0.48 -0.75 4.29 4.17 1bl4B1 GLU 61 HB2 0.08 0.02 0.05 -0.04 2.09 2.21 1bl4B1 GLU 61 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 1bl4B1 GLU 61 HG2 0.07 -0.00 -0.05 -0.04 2.34 2.32 1bl4B1 GLU 61 HG3 0.11 0.05 -0.01 -0.04 2.34 2.46 1bl4B1 GLY 62 H -0.02 0.47 -0.14 -0.55 8.43 8.20 1bl4B1 GLY 62 HA2 -0.05 0.07 0.35 -0.51 4.01 3.86 1bl4B1 GLY 62 HA3 -0.13 0.04 0.26 -0.51 4.01 3.67 1bl4B1 VAL 63 H -0.12 0.60 -0.01 -0.55 8.24 8.16 1bl4B1 VAL 63 HA -0.12 0.02 0.32 -0.75 4.13 3.60 1bl4B1 VAL 63 HB 0.18 0.10 0.00 -0.04 2.12 2.37 1bl4B1 VAL 63 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 1bl4B1 VAL 63 HG23 -0.54 -0.02 -0.06 -0.04 0.95 0.29 1bl4B1 ALA 64 H 0.05 0.26 -0.54 -0.55 8.40 7.62 1bl4B1 ALA 64 HA 0.08 0.02 0.28 -0.75 4.34 3.97 1bl4B1 ALA 64 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1bl4B1 GLN 65 H 0.02 0.35 -0.68 -0.55 8.47 7.62 1bl4B1 GLN 65 HA 0.01 0.13 0.70 -0.75 4.36 4.44 1bl4B1 GLN 65 HB2 0.00 0.13 0.06 -0.04 2.15 2.30 1bl4B1 GLN 65 HB3 0.01 -0.10 0.12 -0.04 2.02 2.00 1bl4B1 GLN 65 HG2 -0.04 -0.05 -0.04 -0.04 2.40 2.24 1bl4B1 GLN 65 HG3 -0.01 0.16 -0.04 -0.04 2.39 2.47 1bl4B1 GLN 65 HE21 -0.03 -0.07 -0.10 -0.04 6.97 6.73 1bl4B1 GLN 65 HE22 -0.02 0.41 -0.16 -0.04 7.69 7.88 1bl4B1 MET 66 H 0.11 0.55 -0.23 -0.55 8.47 8.35 1bl4B1 MET 66 HA 0.12 0.08 0.82 -0.75 4.52 4.78 1bl4B1 MET 66 HB2 -0.00 0.10 0.08 -0.04 2.15 2.29 1bl4B1 MET 66 HB3 -0.02 -0.02 0.02 -0.04 2.03 1.97 1bl4B1 MET 66 HG2 -0.01 -0.04 -0.15 -0.04 2.63 2.38 1bl4B1 MET 66 HG3 -0.02 0.14 -0.18 -0.04 2.56 2.45 1bl4B1 MET 66 HE3 -0.04 -0.02 -0.19 -0.04 2.10 1.81 1bl4B1 SER 67 H -0.11 0.04 0.16 -0.55 8.46 8.01 1bl4B1 SER 67 HA -0.53 0.49 0.96 -0.75 4.49 4.65 1bl4B1 SER 67 HB2 -0.62 -0.17 0.06 -0.04 3.95 3.18 1bl4B1 SER 67 HB3 -1.66 0.14 -0.22 -0.04 3.93 2.15 1bl4B1 VAL 68 H -0.22 0.43 0.27 -0.55 8.24 8.17 1bl4B1 VAL 68 HA -0.07 0.11 0.41 -0.75 4.13 3.82 1bl4B1 VAL 68 HB -0.09 -0.11 0.19 -0.04 2.12 2.07 1bl4B1 VAL 68 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 1bl4B1 VAL 68 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.85 1bl4B1 GLY 69 H -0.03 0.79 0.36 -0.55 8.43 9.00 1bl4B1 GLY 69 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 1bl4B1 GLY 69 HA3 -0.03 0.08 0.79 -0.51 4.01 4.33 1bl4B1 GLN 70 H -0.05 0.40 -0.05 -0.55 8.47 8.21 1bl4B1 GLN 70 HA -0.02 0.23 0.12 -0.75 4.36 3.93 1bl4B1 GLN 70 HB2 -0.05 -0.20 0.15 -0.04 2.15 2.01 1bl4B1 GLN 70 HB3 -0.04 0.01 0.14 -0.04 2.02 2.09 1bl4B1 GLN 70 HG2 -0.01 0.02 -0.24 -0.04 2.40 2.13 1bl4B1 GLN 70 HG3 -0.01 0.12 0.17 -0.04 2.39 2.63 1bl4B1 GLN 70 HE21 0.03 0.08 -0.05 -0.04 6.97 6.99 1bl4B1 GLN 70 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 1bl4B1 ARG 71 H -0.00 0.61 0.38 -0.55 8.46 8.90 1bl4B1 ARG 71 HA 0.01 0.31 1.13 -0.75 4.34 5.04 1bl4B1 ARG 71 HB2 0.02 0.07 0.00 -0.04 1.90 1.95 1bl4B1 ARG 71 HB3 0.01 -0.12 0.16 -0.04 1.80 1.80 1bl4B1 ARG 71 HG2 0.03 -0.03 -0.13 -0.04 1.67 1.50 1bl4B1 ARG 71 HG3 0.04 0.03 -0.11 -0.04 1.67 1.58 1bl4B1 ARG 71 HD2 0.03 0.02 -0.07 -0.04 3.22 3.15 1bl4B1 ARG 71 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 1bl4B1 ALA 72 H -0.00 0.75 0.42 -0.55 8.40 9.02 1bl4B1 ALA 72 HA 0.00 0.10 1.00 -0.75 4.34 4.69 1bl4B1 ALA 72 HB3 -0.03 -0.00 -0.13 -0.04 1.41 1.21 1bl4B1 LYS 73 H 0.01 0.70 0.37 -0.55 8.42 8.95 1bl4B1 LYS 73 HA 0.05 0.35 1.06 -0.75 4.32 5.03 1bl4B1 LYS 73 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 1bl4B1 LYS 73 HB3 0.02 -0.04 0.20 -0.04 1.79 1.93 1bl4B1 LYS 73 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.31 1bl4B1 LYS 73 HG3 0.05 0.07 -0.12 -0.04 1.46 1.42 1bl4B1 LYS 73 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.53 1bl4B1 LYS 73 HD3 0.05 -0.01 -0.13 -0.04 1.68 1.56 1bl4B1 LYS 73 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.91 1bl4B1 LYS 73 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1bl4B1 LEU 74 H 0.08 0.63 0.35 -0.55 8.37 8.89 1bl4B1 LEU 74 HA -0.00 0.38 1.02 -0.75 4.35 5.00 1bl4B1 LEU 74 HB2 0.04 -0.11 0.11 -0.04 1.64 1.63 1bl4B1 LEU 74 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.53 1bl4B1 LEU 74 HG -0.17 0.03 -0.15 -0.04 1.64 1.31 1bl4B1 LEU 74 HD13 -0.60 -0.01 -0.14 -0.04 0.93 0.14 1bl4B1 LEU 74 HD23 -0.11 0.02 -0.28 -0.04 0.89 0.48 1bl4B1 THR 75 H 0.02 0.61 0.28 -0.55 8.28 8.65 1bl4B1 THR 75 HA 0.09 0.22 0.95 -0.75 4.39 4.89 1bl4B1 THR 75 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 1bl4B1 THR 75 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1bl4B1 ILE 76 H 0.14 0.83 0.30 -0.55 8.25 8.97 1bl4B1 ILE 76 HA 0.03 0.30 1.05 -0.75 4.18 4.81 1bl4B1 ILE 76 HB 0.25 -0.03 0.07 -0.04 1.89 2.13 1bl4B1 ILE 76 HG12 0.08 0.02 -0.19 -0.04 1.49 1.36 1bl4B1 ILE 76 HG13 0.17 -0.04 -0.51 -0.04 1.21 0.79 1bl4B1 ILE 76 HG23 0.17 0.03 -0.21 -0.04 0.93 0.87 1bl4B1 ILE 76 HD13 0.25 -0.02 -0.23 -0.04 0.88 0.84 1bl4B1 SER 77 H 0.01 0.54 0.23 -0.55 8.46 8.70 1bl4B1 SER 77 HA 0.08 0.11 0.60 -0.75 4.49 4.52 1bl4B1 SER 77 HB2 0.08 -0.07 0.10 -0.04 3.95 4.02 1bl4B1 SER 77 HB3 0.03 0.11 0.11 -0.04 3.93 4.14 1bl4B1 PRO 78 HA 0.12 0.09 0.33 -0.51 4.44 4.47 1bl4B1 PRO 78 HB2 0.13 -0.00 -0.01 -0.04 2.28 2.35 1bl4B1 PRO 78 HB3 0.13 0.02 -0.07 -0.04 2.02 2.05 1bl4B1 PRO 78 HG2 0.12 0.12 -0.16 -0.04 2.03 2.08 1bl4B1 PRO 78 HG3 0.11 0.14 -0.72 -0.04 2.03 1.53 1bl4B1 PRO 78 HD2 0.09 0.09 0.12 -0.04 3.68 3.95 1bl4B1 PRO 78 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 1bl4B1 ASP 79 H 0.14 0.20 -0.22 -0.55 8.40 7.97 1bl4B1 ASP 79 HA 0.03 0.05 0.36 -0.75 4.63 4.31 1bl4B1 ASP 79 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 1bl4B1 ASP 79 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 1bl4B1 TYR 80 H 0.25 0.52 -0.48 -0.55 8.29 8.03 1bl4B1 TYR 80 HA -0.01 0.16 0.76 -0.75 4.56 4.71 1bl4B1 TYR 80 HB2 0.03 0.16 0.03 -0.04 3.06 3.24 1bl4B1 TYR 80 HB3 0.02 -0.22 0.11 -0.04 2.98 2.85 1bl4B1 TYR 80 HD2 0.01 -0.10 -0.18 -0.04 7.15 6.84 1bl4B1 TYR 80 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 1bl4B1 ALA 81 H 0.04 0.48 -0.34 -0.55 8.40 8.04 1bl4B1 ALA 81 HA -0.18 0.04 0.90 -0.75 4.34 4.34 1bl4B1 ALA 81 HB3 0.12 0.01 -0.02 -0.04 1.41 1.49 1bl4B1 TYR 82 H 0.16 0.18 0.15 -0.55 8.29 8.24 1bl4B1 TYR 82 HA 0.01 0.26 0.92 -0.75 4.56 4.99 1bl4B1 TYR 82 HB2 0.02 0.05 0.05 -0.04 3.06 3.14 1bl4B1 TYR 82 HB3 0.02 0.03 0.08 -0.04 2.98 3.07 1bl4B1 TYR 82 HD2 0.04 0.06 -0.08 -0.04 7.15 7.13 1bl4B1 TYR 82 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 1bl4B1 GLY 83 H 0.07 0.44 -0.00 -0.55 8.43 8.39 1bl4B1 GLY 83 HA2 0.06 -0.00 0.12 -0.51 4.01 3.67 1bl4B1 GLY 83 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 1bl4B1 ALA 84 H -0.00 0.16 0.17 -0.55 8.40 8.18 1bl4B1 ALA 84 HA -0.53 0.01 0.46 -0.75 4.34 3.53 1bl4B1 ALA 84 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 1bl4B1 THR 85 H -0.04 0.09 -0.04 -0.55 8.28 7.74 1bl4B1 THR 85 HA -0.08 0.11 0.63 -0.75 4.39 4.30 1bl4B1 THR 85 HB -0.03 0.03 0.01 -0.04 4.32 4.29 1bl4B1 THR 85 HG23 -0.03 -0.03 0.01 -0.04 1.22 1.13 1bl4B1 GLY 86 H 0.04 0.33 -0.11 -0.55 8.43 8.15 1bl4B1 GLY 86 HA2 0.09 -0.08 0.15 -0.51 4.01 3.66 1bl4B1 GLY 86 HA3 -0.02 0.21 0.17 -0.51 4.01 3.86 1bl4B1 HIS 87 H -0.06 0.67 0.21 -0.55 8.41 8.69 1bl4B1 HIS 87 HA -0.06 0.18 0.67 -0.75 4.63 4.67 1bl4B1 HIS 87 HB2 -0.26 0.04 -0.11 -0.04 3.26 2.88 1bl4B1 HIS 87 HB3 -0.36 -0.17 0.13 -0.04 3.20 2.75 1bl4B1 HIS 87 HD2 -0.09 0.03 -0.21 -0.04 6.97 6.66 1bl4B1 HIS 87 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1bl4B1 PRO 88 HA -0.06 -0.02 0.37 -0.51 4.44 4.21 1bl4B1 PRO 88 HB2 -0.10 0.04 0.03 -0.04 2.28 2.21 1bl4B1 PRO 88 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 1bl4B1 PRO 88 HG2 -0.44 0.02 0.06 -0.04 2.03 1.64 1bl4B1 PRO 88 HG3 -0.23 0.05 0.06 -0.04 2.03 1.87 1bl4B1 PRO 88 HD2 -0.51 0.11 0.18 -0.04 3.68 3.41 1bl4B1 PRO 88 HD3 -0.18 0.17 0.09 -0.04 3.65 3.69 1bl4B1 GLY 89 H -0.03 0.12 0.10 -0.55 8.43 8.07 1bl4B1 GLY 89 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1bl4B1 GLY 89 HA3 0.00 0.10 0.42 -0.51 4.01 4.02 1bl4B1 ILE 90 H 0.03 0.51 -0.33 -0.55 8.25 7.90 1bl4B1 ILE 90 HA -0.04 0.24 1.06 -0.75 4.18 4.69 1bl4B1 ILE 90 HB -0.11 -0.02 0.06 -0.04 1.89 1.78 1bl4B1 ILE 90 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 1bl4B1 ILE 90 HG13 0.08 0.10 -0.18 -0.04 1.21 1.17 1bl4B1 ILE 90 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1bl4B1 ILE 90 HD13 -0.12 -0.02 -0.05 -0.04 0.88 0.65 1bl4B1 ILE 91 H -0.09 0.47 0.20 -0.55 8.25 8.28 1bl4B1 ILE 91 HA -0.11 0.22 0.88 -0.75 4.18 4.41 1bl4B1 ILE 91 HB -0.36 -0.16 0.15 -0.04 1.89 1.48 1bl4B1 ILE 91 HG12 -0.50 -0.03 -0.13 -0.04 1.49 0.79 1bl4B1 ILE 91 HG13 -1.32 -0.03 -0.09 -0.04 1.21 -0.27 1bl4B1 ILE 91 HG23 -0.07 0.06 -0.10 -0.04 0.93 0.78 1bl4B1 ILE 91 HD13 -0.17 0.06 -0.21 -0.04 0.88 0.52 1bl4B1 PRO 92 HA -0.03 0.13 0.48 -0.51 4.44 4.51 1bl4B1 PRO 92 HB2 0.01 0.14 0.04 -0.04 2.28 2.43 1bl4B1 PRO 92 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1bl4B1 PRO 92 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 1bl4B1 PRO 92 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 1bl4B1 PRO 92 HD2 -0.04 0.05 0.19 -0.04 3.68 3.85 1bl4B1 PRO 92 HD3 -0.03 0.20 0.00 -0.04 3.65 3.78 1bl4B1 PRO 93 HA -0.11 0.03 0.14 -0.51 4.44 3.99 1bl4B1 PRO 93 HB2 -0.23 -0.02 0.04 -0.04 2.28 2.02 1bl4B1 PRO 93 HB3 -0.13 0.14 0.16 -0.04 2.02 2.15 1bl4B1 PRO 93 HG2 0.02 -0.03 0.08 -0.04 2.03 2.06 1bl4B1 PRO 93 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1bl4B1 PRO 93 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 1bl4B1 PRO 93 HD3 -0.04 0.21 0.11 -0.04 3.65 3.89 1bl4B1 HIS 94 H -0.20 0.38 0.14 -0.55 8.41 8.19 1bl4B1 HIS 94 HA 0.05 -0.07 0.17 -0.75 4.63 4.03 1bl4B1 HIS 94 HB2 0.02 0.20 -0.04 -0.04 3.26 3.41 1bl4B1 HIS 94 HB3 0.03 -0.07 0.15 -0.04 3.20 3.27 1bl4B1 HIS 94 HD2 0.01 0.05 -0.14 -0.04 6.97 6.84 1bl4B1 HIS 94 HE1 0.02 -0.04 0.02 -0.04 7.75 7.70 1bl4B1 ALA 95 H 0.08 0.20 -0.28 -0.55 8.40 7.86 1bl4B1 ALA 95 HA 0.07 0.13 0.77 -0.75 4.34 4.56 1bl4B1 ALA 95 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 1bl4B1 THR 96 H 0.06 0.14 0.24 -0.55 8.28 8.18 1bl4B1 THR 96 HA 0.09 0.17 0.79 -0.75 4.39 4.68 1bl4B1 THR 96 HB 0.04 -0.08 0.19 -0.04 4.32 4.43 1bl4B1 THR 96 HG23 0.05 0.03 -0.17 -0.04 1.22 1.09 1bl4B1 LEU 97 H 0.12 0.54 0.25 -0.55 8.37 8.74 1bl4B1 LEU 97 HA -0.01 0.24 1.03 -0.75 4.35 4.86 1bl4B1 LEU 97 HB2 0.30 -0.07 0.03 -0.04 1.64 1.86 1bl4B1 LEU 97 HB3 -0.09 0.01 -0.06 -0.04 1.64 1.46 1bl4B1 LEU 97 HG 0.16 0.08 -0.30 -0.04 1.64 1.53 1bl4B1 LEU 97 HD13 0.38 -0.03 -0.09 -0.04 0.93 1.16 1bl4B1 LEU 97 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1bl4B1 VAL 98 H -0.10 0.77 0.29 -0.55 8.24 8.64 1bl4B1 VAL 98 HA 0.11 0.32 1.10 -0.75 4.13 4.90 1bl4B1 VAL 98 HB -0.02 0.02 0.02 -0.04 2.12 2.11 1bl4B1 VAL 98 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1bl4B1 VAL 98 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 1bl4B1 PHE 99 H 0.30 0.71 0.38 -0.55 8.34 9.18 1bl4B1 PHE 99 HA 0.15 0.35 1.27 -0.75 4.62 5.63 1bl4B1 PHE 99 HB2 0.10 -0.04 0.11 -0.04 3.15 3.29 1bl4B1 PHE 99 HB3 0.22 0.00 -0.12 -0.04 3.06 3.12 1bl4B1 PHE 99 HD2 0.29 0.04 -0.22 -0.04 7.28 7.35 1bl4B1 PHE 99 HE2 -0.10 -0.00 -0.12 -0.04 7.38 7.11 1bl4B1 PHE 99 HZ -0.11 0.01 -0.09 -0.04 7.32 7.08 1bl4B1 ASP 100 H 0.24 0.64 0.37 -0.55 8.40 9.11 1bl4B1 ASP 100 HA 0.09 0.19 0.82 -0.75 4.63 4.98 1bl4B1 ASP 100 HB2 0.08 0.03 0.08 -0.04 2.71 2.85 1bl4B1 ASP 100 HB3 0.12 -0.13 0.29 -0.04 2.70 2.94 1bl4B1 VAL 101 H 0.05 0.87 0.38 -0.55 8.24 8.99 1bl4B1 VAL 101 HA 0.18 0.27 1.28 -0.75 4.13 5.10 1bl4B1 VAL 101 HB -0.17 0.00 -0.01 -0.04 2.12 1.91 1bl4B1 VAL 101 HG13 -0.21 -0.01 -0.21 -0.04 0.97 0.50 1bl4B1 VAL 101 HG23 -0.23 -0.01 -0.28 -0.04 0.95 0.39 1bl4B1 GLU 102 H 0.14 0.61 0.36 -0.55 8.60 9.17 1bl4B1 GLU 102 HA 0.03 0.36 1.17 -0.75 4.29 5.10 1bl4B1 GLU 102 HB2 0.07 -0.01 -0.04 -0.04 2.09 2.06 1bl4B1 GLU 102 HB3 0.13 -0.10 0.17 -0.04 1.99 2.14 1bl4B1 GLU 102 HG2 0.07 -0.09 -0.38 -0.04 2.34 1.89 1bl4B1 GLU 102 HG3 0.04 0.21 -0.19 -0.04 2.34 2.36 1bl4B1 LEU 103 H 0.01 0.64 0.18 -0.55 8.37 8.66 1bl4B1 LEU 103 HA 0.05 0.11 0.81 -0.75 4.35 4.56 1bl4B1 LEU 103 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.58 1bl4B1 LEU 103 HB3 -0.03 0.02 0.14 -0.04 1.64 1.73 1bl4B1 LEU 103 HG -0.03 -0.11 -0.30 -0.04 1.64 1.17 1bl4B1 LEU 103 HD13 0.01 0.05 -0.05 -0.04 0.93 0.89 1bl4B1 LEU 103 HD23 -0.04 0.00 -0.37 -0.04 0.89 0.44 1bl4B1 LEU 104 H 0.05 0.56 0.42 -0.55 8.37 8.86 1bl4B1 LEU 104 HA 0.02 0.08 0.48 -0.75 4.35 4.18 1bl4B1 LEU 104 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1bl4B1 LEU 104 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 1bl4B1 LEU 104 HG 0.08 0.08 0.03 -0.04 1.64 1.79 1bl4B1 LEU 104 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1bl4B1 LEU 104 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 1bl4B1 LYS 105 H 0.00 0.37 0.27 -0.55 8.42 8.50 1bl4B1 LYS 105 HA -0.02 0.06 0.39 -0.75 4.32 3.99 1bl4B1 LYS 105 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1bl4B1 LYS 105 HB3 -0.01 0.20 0.08 -0.04 1.79 2.01 1bl4B1 LYS 105 HG2 -0.00 -0.09 -0.27 -0.04 1.46 1.06 1bl4B1 LYS 105 HG3 -0.02 -0.04 -0.21 -0.04 1.46 1.15 1bl4B1 LYS 105 HD2 -0.00 0.03 -0.09 -0.04 1.69 1.59 1bl4B1 LYS 105 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.51 1bl4B1 LYS 105 HE2 -0.02 -0.04 -0.18 -0.04 2.99 2.71 1bl4B1 LYS 105 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.96 1bl4B1 LEU 106 H -0.03 0.24 0.20 -0.55 8.37 8.24 1bl4B1 LEU 106 HA -0.05 0.35 1.02 -0.75 4.35 4.91 1bl4B1 LEU 106 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.58 1bl4B1 LEU 106 HB3 -0.04 0.04 0.03 -0.04 1.64 1.63 1bl4B1 LEU 106 HG -0.04 -0.09 -0.27 -0.04 1.64 1.19 1bl4B1 LEU 106 HD13 -0.02 -0.01 -0.28 -0.04 0.93 0.58 1bl4B1 LEU 106 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 1bl4B1 GLU 107 H -0.06 0.57 0.18 -0.55 8.60 8.75 1bl4B1 GLU 107 HA -0.03 0.17 0.41 -0.75 4.29 4.09 1bl4B1 GLU 107 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1bl4B1 GLU 107 HB3 -0.03 0.11 -0.16 -0.04 1.99 1.87 1bl4B1 GLU 107 HG2 -0.05 0.01 -0.20 -0.04 2.34 2.06 1bl4B1 GLU 107 HG3 -0.05 -0.02 -0.02 -0.04 2.34 2.21