============================================================================= 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 4 1.000 17.069 -16.869 19.151 -99.200 -91.000 TYR 8 0.840 22.596 -18.454 17.260 -99.200 -91.000 TYR 12 0.840 27.992 -20.378 15.116 -99.200 -91.000 HIS 14 0.900 25.508 -25.037 8.578 -99.200 -91.000 PHE 23 1.000 35.891 -21.454 -17.837 -99.200 -91.000 TYR 26 0.840 39.045 -28.209 -12.217 -99.200 -91.000 TYR 32 0.840 37.823 -29.975 -22.706 -99.200 -91.000 PHE 34 1.000 34.002 -28.387 -17.902 -99.200 -91.000 HIS 73 0.900 33.246 -27.491 -34.444 -99.200 -91.000 HIS 77 0.900 36.027 -37.799 -23.064 -99.200 -91.000 PHE 83 1.000 34.495 -30.772 -9.431 -99.200 -91.000 HIS 86 0.900 35.545 -25.162 2.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bj1V1 VAL 14 HA 0.02 -0.09 0.19 -0.75 4.13 3.50 1bj1V1 VAL 14 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 1bj1V1 VAL 14 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 1bj1V1 VAL 14 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 1bj1V1 VAL 15 H 0.02 0.11 0.07 -0.55 8.24 7.89 1bj1V1 VAL 15 HA 0.02 0.08 0.65 -0.75 4.13 4.13 1bj1V1 VAL 15 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1bj1V1 VAL 15 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 1bj1V1 VAL 15 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1bj1V1 LYS 16 H 0.02 0.14 0.14 -0.55 8.42 8.18 1bj1V1 LYS 16 HA 0.07 0.13 0.46 -0.75 4.32 4.23 1bj1V1 LYS 16 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 1bj1V1 LYS 16 HB3 0.06 -0.06 0.08 -0.04 1.79 1.82 1bj1V1 LYS 16 HG2 0.02 0.09 0.11 -0.04 1.46 1.64 1bj1V1 LYS 16 HG3 0.03 0.02 0.06 -0.04 1.46 1.52 1bj1V1 LYS 16 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1bj1V1 LYS 16 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.62 1bj1V1 LYS 16 HE2 0.02 0.21 -0.01 -0.04 2.99 3.17 1bj1V1 LYS 16 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1bj1V1 PHE 17 H 0.20 0.20 0.17 -0.55 8.34 8.35 1bj1V1 PHE 17 HA 0.04 0.12 0.34 -0.75 4.62 4.36 1bj1V1 PHE 17 HB2 0.02 0.07 0.14 -0.04 3.15 3.34 1bj1V1 PHE 17 HB3 0.01 -0.03 0.15 -0.04 3.06 3.14 1bj1V1 PHE 17 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.22 1bj1V1 PHE 17 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.32 1bj1V1 PHE 17 HZ -0.08 0.04 -0.03 -0.04 7.32 7.21 1bj1V1 MET 18 H 0.07 0.10 -0.14 -0.55 8.47 7.94 1bj1V1 MET 18 HA -0.28 0.10 0.36 -0.75 4.52 3.95 1bj1V1 MET 18 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 1bj1V1 MET 18 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.99 1bj1V1 MET 18 HG2 -0.04 0.03 -0.19 -0.04 2.63 2.39 1bj1V1 MET 18 HG3 -0.06 0.02 0.04 -0.04 2.56 2.52 1bj1V1 MET 18 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 1bj1V1 ASP 19 H -0.03 0.09 -0.31 -0.55 8.40 7.61 1bj1V1 ASP 19 HA -0.04 0.08 0.43 -0.75 4.63 4.34 1bj1V1 ASP 19 HB2 -0.01 0.09 0.10 -0.04 2.71 2.85 1bj1V1 ASP 19 HB3 -0.01 0.04 0.00 -0.04 2.70 2.69 1bj1V1 VAL 20 H -0.05 0.50 -0.13 -0.55 8.24 8.01 1bj1V1 VAL 20 HA -0.04 0.05 0.36 -0.75 4.13 3.75 1bj1V1 VAL 20 HB -0.04 0.05 0.02 -0.04 2.12 2.10 1bj1V1 VAL 20 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.82 1bj1V1 VAL 20 HG23 0.02 0.07 -0.16 -0.04 0.95 0.84 1bj1V1 TYR 21 H -0.22 0.60 -0.13 -0.55 8.29 7.99 1bj1V1 TYR 21 HA -0.17 0.00 0.36 -0.75 4.56 3.99 1bj1V1 TYR 21 HB2 -0.89 0.01 0.09 -0.04 3.06 2.23 1bj1V1 TYR 21 HB3 -0.44 0.05 0.12 -0.04 2.98 2.67 1bj1V1 TYR 21 HD2 -0.17 0.01 -0.14 -0.04 7.15 6.81 1bj1V1 TYR 21 HE2 -0.20 0.00 -0.05 -0.04 6.85 6.56 1bj1V1 GLN 22 H -0.04 0.54 -0.10 -0.55 8.47 8.32 1bj1V1 GLN 22 HA -0.03 0.03 0.37 -0.75 4.36 3.98 1bj1V1 GLN 22 HB2 -0.04 0.04 0.16 -0.04 2.15 2.27 1bj1V1 GLN 22 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1bj1V1 GLN 22 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1bj1V1 GLN 22 HG3 0.00 0.07 0.11 -0.04 2.39 2.53 1bj1V1 GLN 22 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.86 1bj1V1 GLN 22 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 1bj1V1 ARG 23 H -0.09 0.41 -0.26 -0.55 8.46 7.96 1bj1V1 ARG 23 HA -0.14 0.07 0.39 -0.75 4.34 3.90 1bj1V1 ARG 23 HB2 -0.05 0.06 0.08 -0.04 1.90 1.95 1bj1V1 ARG 23 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 1bj1V1 ARG 23 HG2 -0.04 -0.05 0.00 -0.04 1.67 1.55 1bj1V1 ARG 23 HG3 -0.04 0.22 0.08 -0.04 1.67 1.89 1bj1V1 ARG 23 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1bj1V1 ARG 23 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1bj1V1 SER 24 H -0.17 0.36 -0.27 -0.55 8.46 7.84 1bj1V1 SER 24 HA -0.06 0.21 0.99 -0.75 4.49 4.88 1bj1V1 SER 24 HB2 -0.06 -0.15 0.15 -0.04 3.95 3.85 1bj1V1 SER 24 HB3 -0.05 -0.02 0.00 -0.04 3.93 3.83 1bj1V1 TYR 25 H -0.17 0.33 -0.12 -0.55 8.29 7.78 1bj1V1 TYR 25 HA -0.21 0.01 0.70 -0.75 4.56 4.31 1bj1V1 TYR 25 HB2 -0.41 0.03 0.09 -0.04 3.06 2.73 1bj1V1 TYR 25 HB3 -0.19 0.06 0.09 -0.04 2.98 2.90 1bj1V1 TYR 25 HD2 -0.10 -0.02 -0.07 -0.04 7.15 6.92 1bj1V1 TYR 25 HE2 0.02 0.04 0.04 -0.04 6.85 6.91 1bj1V1 CYS 26 H -0.63 0.53 0.22 -0.55 8.50 8.07 1bj1V1 CYS 26 HA -0.11 0.23 0.38 -0.75 4.58 4.33 1bj1V1 CYS 26 HB2 -0.41 -0.02 -0.17 -0.04 2.97 2.33 1bj1V1 CYS 26 HB3 -0.80 -0.04 0.01 -0.04 2.97 2.09 1bj1V1 HIS 27 H 0.19 0.58 0.30 -0.55 8.41 8.94 1bj1V1 HIS 27 HA -0.05 0.00 0.56 -0.75 4.63 4.40 1bj1V1 HIS 27 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 1bj1V1 HIS 27 HB3 -0.01 0.15 -0.22 -0.04 3.20 3.08 1bj1V1 HIS 27 HD2 -0.01 -0.05 -0.10 -0.04 6.97 6.77 1bj1V1 HIS 27 HE1 -0.04 -0.09 -0.18 -0.04 7.75 7.40 1bj1V1 PRO 28 HA -0.10 0.18 0.46 -0.51 4.44 4.46 1bj1V1 PRO 28 HB2 -0.04 -0.03 0.06 -0.04 2.28 2.24 1bj1V1 PRO 28 HB3 -0.01 0.17 -0.13 -0.04 2.02 2.01 1bj1V1 PRO 28 HG2 0.01 0.20 -0.18 -0.04 2.03 2.02 1bj1V1 PRO 28 HG3 0.01 -0.10 -0.37 -0.04 2.03 1.53 1bj1V1 PRO 28 HD2 0.03 0.12 0.16 -0.04 3.68 3.96 1bj1V1 PRO 28 HD3 0.05 0.06 0.16 -0.04 3.65 3.89 1bj1V1 ILE 29 H -0.20 0.68 0.34 -0.55 8.25 8.53 1bj1V1 ILE 29 HA -0.20 0.12 0.86 -0.75 4.18 4.20 1bj1V1 ILE 29 HB -0.48 0.04 -0.13 -0.04 1.89 1.28 1bj1V1 ILE 29 HG12 -0.08 0.17 -0.26 -0.04 1.49 1.28 1bj1V1 ILE 29 HG13 -0.09 -0.09 0.06 -0.04 1.21 1.05 1bj1V1 ILE 29 HG23 -0.14 0.01 -0.06 -0.04 0.93 0.69 1bj1V1 ILE 29 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1bj1V1 GLU 30 H -0.08 0.12 0.09 -0.55 8.60 8.18 1bj1V1 GLU 30 HA -0.07 0.06 0.33 -0.75 4.29 3.84 1bj1V1 GLU 30 HB2 -0.05 0.01 0.01 -0.04 2.09 2.01 1bj1V1 GLU 30 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.97 1bj1V1 GLU 30 HG2 -0.05 -0.03 -0.41 -0.04 2.34 1.80 1bj1V1 GLU 30 HG3 -0.06 -0.00 -0.27 -0.04 2.34 1.97 1bj1V1 THR 31 H -0.08 0.65 0.30 -0.55 8.28 8.60 1bj1V1 THR 31 HA -0.06 0.09 0.83 -0.75 4.39 4.49 1bj1V1 THR 31 HB -0.09 0.08 0.14 -0.04 4.32 4.40 1bj1V1 THR 31 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.93 1bj1V1 LEU 32 H -0.05 0.16 0.09 -0.55 8.37 8.03 1bj1V1 LEU 32 HA -0.09 0.21 0.72 -0.75 4.35 4.44 1bj1V1 LEU 32 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.67 1bj1V1 LEU 32 HB3 -0.05 -0.01 -0.09 -0.04 1.64 1.45 1bj1V1 LEU 32 HG -0.05 -0.04 -0.16 -0.04 1.64 1.35 1bj1V1 LEU 32 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1bj1V1 LEU 32 HD23 -0.06 0.01 -0.27 -0.04 0.89 0.53 1bj1V1 VAL 33 H -0.13 0.70 0.39 -0.55 8.24 8.66 1bj1V1 VAL 33 HA -0.06 0.12 0.82 -0.75 4.13 4.26 1bj1V1 VAL 33 HB -0.16 -0.03 0.05 -0.04 2.12 1.95 1bj1V1 VAL 33 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1bj1V1 VAL 33 HG23 -0.11 0.05 -0.06 -0.04 0.95 0.79 1bj1V1 ASP 34 H -0.03 0.17 0.16 -0.55 8.40 8.15 1bj1V1 ASP 34 HA -0.00 0.17 0.74 -0.75 4.63 4.78 1bj1V1 ASP 34 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 1bj1V1 ASP 34 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 1bj1V1 ILE 35 H 0.00 0.57 0.35 -0.55 8.25 8.63 1bj1V1 ILE 35 HA 0.12 0.06 0.33 -0.75 4.18 3.94 1bj1V1 ILE 35 HB -0.19 0.05 0.09 -0.04 1.89 1.79 1bj1V1 ILE 35 HG12 -0.04 -0.03 -0.10 -0.04 1.49 1.28 1bj1V1 ILE 35 HG13 -0.09 -0.01 -0.16 -0.04 1.21 0.90 1bj1V1 ILE 35 HG23 -0.48 0.01 -0.15 -0.04 0.93 0.26 1bj1V1 ILE 35 HD13 -0.08 0.03 -0.17 -0.04 0.88 0.61 1bj1V1 PHE 36 H 0.25 0.16 -0.07 -0.55 8.34 8.13 1bj1V1 PHE 36 HA 0.16 0.21 0.44 -0.75 4.62 4.68 1bj1V1 PHE 36 HB2 0.25 0.02 0.08 -0.04 3.15 3.46 1bj1V1 PHE 36 HB3 0.12 -0.03 -0.01 -0.04 3.06 3.10 1bj1V1 PHE 36 HD2 0.19 0.02 0.01 -0.04 7.28 7.45 1bj1V1 PHE 36 HE2 0.12 -0.18 -0.29 -0.04 7.38 6.99 1bj1V1 PHE 36 HZ 0.09 0.00 -0.07 -0.04 7.32 7.30 1bj1V1 GLN 37 H 0.06 0.16 -0.41 -0.55 8.47 7.73 1bj1V1 GLN 37 HA -0.16 0.10 0.50 -0.75 4.36 4.04 1bj1V1 GLN 37 HB2 -0.05 0.00 0.08 -0.04 2.15 2.14 1bj1V1 GLN 37 HB3 -0.01 -0.09 0.08 -0.04 2.02 1.96 1bj1V1 GLN 37 HG2 -0.01 0.34 0.12 -0.04 2.40 2.81 1bj1V1 GLN 37 HG3 -0.05 0.06 -0.45 -0.04 2.39 1.91 1bj1V1 GLN 37 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.89 1bj1V1 GLN 37 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.58 1bj1V1 GLU 38 H 0.02 0.22 -0.25 -0.55 8.60 8.04 1bj1V1 GLU 38 HA -0.14 0.06 0.54 -0.75 4.29 3.99 1bj1V1 GLU 38 HB2 0.15 0.13 0.15 -0.04 2.09 2.48 1bj1V1 GLU 38 HB3 -0.19 -0.04 0.03 -0.04 1.99 1.75 1bj1V1 GLU 38 HG2 -0.00 0.08 -0.04 -0.04 2.34 2.34 1bj1V1 GLU 38 HG3 0.11 -0.05 -0.06 -0.04 2.34 2.30 1bj1V1 TYR 39 H 0.12 0.36 -0.26 -0.55 8.29 7.96 1bj1V1 TYR 39 HA -0.02 0.17 0.82 -0.75 4.56 4.78 1bj1V1 TYR 39 HB2 0.07 0.06 0.17 -0.04 3.06 3.31 1bj1V1 TYR 39 HB3 0.09 -0.13 0.12 -0.04 2.98 3.02 1bj1V1 TYR 39 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.09 1bj1V1 TYR 39 HE2 -0.33 -0.02 -0.01 -0.04 6.85 6.44 1bj1V1 PRO 40 HA -0.93 0.22 0.52 -0.51 4.44 3.74 1bj1V1 PRO 40 HB2 -0.17 -0.04 0.09 -0.04 2.28 2.11 1bj1V1 PRO 40 HB3 -0.29 0.09 0.11 -0.04 2.02 1.89 1bj1V1 PRO 40 HG2 -0.06 -0.04 -0.05 -0.04 2.03 1.85 1bj1V1 PRO 40 HG3 -0.10 0.05 0.01 -0.04 2.03 1.95 1bj1V1 PRO 40 HD2 -0.08 0.10 0.01 -0.04 3.68 3.67 1bj1V1 PRO 40 HD3 -0.14 0.33 -0.42 -0.04 3.65 3.37 1bj1V1 ASP 41 H 0.15 0.08 -0.57 -0.55 8.40 7.51 1bj1V1 ASP 41 HA 0.17 0.20 0.81 -0.75 4.63 5.05 1bj1V1 ASP 41 HB2 0.14 0.01 0.01 -0.04 2.71 2.82 1bj1V1 ASP 41 HB3 0.12 -0.01 0.14 -0.04 2.70 2.90 1bj1V1 GLU 42 H 0.54 0.47 -0.25 -0.55 8.60 8.82 1bj1V1 GLU 42 HA 0.32 0.08 0.62 -0.75 4.29 4.56 1bj1V1 GLU 42 HB2 0.72 0.18 0.18 -0.04 2.09 3.12 1bj1V1 GLU 42 HB3 0.52 -0.07 0.15 -0.04 1.99 2.55 1bj1V1 GLU 42 HG2 0.31 -0.09 -0.03 -0.04 2.34 2.49 1bj1V1 GLU 42 HG3 0.22 0.02 0.02 -0.04 2.34 2.56 1bj1V1 ILE 43 H 0.27 0.29 -0.58 -0.55 8.25 7.69 1bj1V1 ILE 43 HA -0.16 0.12 0.25 -0.75 4.18 3.63 1bj1V1 ILE 43 HB 0.07 -0.02 -0.05 -0.04 1.89 1.86 1bj1V1 ILE 43 HG12 0.20 0.01 0.03 -0.04 1.49 1.70 1bj1V1 ILE 43 HG13 0.37 0.02 -0.09 -0.04 1.21 1.48 1bj1V1 ILE 43 HG23 0.12 0.00 0.03 -0.04 0.93 1.04 1bj1V1 ILE 43 HD13 0.13 0.01 0.03 -0.04 0.88 1.01 1bj1V1 GLU 44 H 0.03 0.04 -0.20 -0.55 8.60 7.92 1bj1V1 GLU 44 HA -0.15 0.25 0.87 -0.75 4.29 4.51 1bj1V1 GLU 44 HB2 -0.22 0.01 0.16 -0.04 2.09 2.01 1bj1V1 GLU 44 HB3 -0.09 -0.01 0.03 -0.04 1.99 1.88 1bj1V1 GLU 44 HG2 -0.41 0.02 -0.12 -0.04 2.34 1.79 1bj1V1 GLU 44 HG3 -0.15 -0.00 -0.01 -0.04 2.34 2.15 1bj1V1 TYR 45 H -0.06 0.26 -0.26 -0.55 8.29 7.69 1bj1V1 TYR 45 HA -0.27 0.28 0.96 -0.75 4.56 4.78 1bj1V1 TYR 45 HB2 -0.54 0.05 0.00 -0.04 3.06 2.53 1bj1V1 TYR 45 HB3 -0.90 0.01 -0.08 -0.04 2.98 1.97 1bj1V1 TYR 45 HD2 -0.11 -0.07 -0.15 -0.04 7.15 6.78 1bj1V1 TYR 45 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.67 1bj1V1 ILE 46 H -0.23 0.40 0.36 -0.55 8.25 8.23 1bj1V1 ILE 46 HA -0.20 0.12 0.84 -0.75 4.18 4.18 1bj1V1 ILE 46 HB -0.12 -0.03 0.19 -0.04 1.89 1.90 1bj1V1 ILE 46 HG12 -0.12 0.01 -0.00 -0.04 1.49 1.34 1bj1V1 ILE 46 HG13 -0.17 0.06 -0.20 -0.04 1.21 0.87 1bj1V1 ILE 46 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1bj1V1 ILE 46 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.69 1bj1V1 PHE 47 H 0.07 0.13 0.12 -0.55 8.34 8.11 1bj1V1 PHE 47 HA 0.04 0.49 1.07 -0.75 4.62 5.47 1bj1V1 PHE 47 HB2 0.05 -0.11 0.05 -0.04 3.15 3.11 1bj1V1 PHE 47 HB3 0.05 0.12 -0.03 -0.04 3.06 3.16 1bj1V1 PHE 47 HD2 0.03 0.03 -0.10 -0.04 7.28 7.20 1bj1V1 PHE 47 HE2 -0.04 0.04 -0.10 -0.04 7.38 7.24 1bj1V1 PHE 47 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1bj1V1 LYS 48 H 0.16 0.52 0.17 -0.55 8.42 8.72 1bj1V1 LYS 48 HA 0.07 0.02 0.69 -0.75 4.32 4.35 1bj1V1 LYS 48 HB2 0.06 -0.05 0.19 -0.04 1.87 2.02 1bj1V1 LYS 48 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 1bj1V1 LYS 48 HG2 0.04 0.02 -0.41 -0.04 1.46 1.07 1bj1V1 LYS 48 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.33 1bj1V1 LYS 48 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1bj1V1 LYS 48 HD3 0.04 0.09 0.03 -0.04 1.68 1.80 1bj1V1 LYS 48 HE2 0.00 0.01 -0.20 -0.04 2.99 2.76 1bj1V1 LYS 48 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 1bj1V1 PRO 49 HA 0.04 0.06 0.37 -0.51 4.44 4.40 1bj1V1 PRO 49 HB2 0.00 0.00 0.11 -0.04 2.28 2.35 1bj1V1 PRO 49 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1bj1V1 PRO 49 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 1bj1V1 PRO 49 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 1bj1V1 PRO 49 HD2 0.04 0.13 0.62 -0.04 3.68 4.42 1bj1V1 PRO 49 HD3 0.02 0.08 0.11 -0.04 3.65 3.82 1bj1V1 SER 50 H 0.05 0.13 0.13 -0.55 8.46 8.22 1bj1V1 SER 50 HA 0.16 0.13 0.52 -0.75 4.49 4.55 1bj1V1 SER 50 HB2 0.13 -0.04 0.19 -0.04 3.95 4.20 1bj1V1 SER 50 HB3 0.09 0.11 0.15 -0.04 3.93 4.24 1bj1V1 CYS 51 H 0.00 0.16 -0.21 -0.55 8.50 7.90 1bj1V1 CYS 51 HA -0.06 0.07 0.91 -0.75 4.58 4.74 1bj1V1 CYS 51 HB2 -0.05 0.15 -0.30 -0.04 2.97 2.74 1bj1V1 CYS 51 HB3 -0.00 -0.07 -0.31 -0.04 2.97 2.54 1bj1V1 VAL 52 H -0.19 0.63 0.28 -0.55 8.24 8.41 1bj1V1 VAL 52 HA -0.14 0.22 0.92 -0.75 4.13 4.38 1bj1V1 VAL 52 HB -0.36 0.07 -0.08 -0.04 2.12 1.71 1bj1V1 VAL 52 HG13 -0.27 -0.00 -0.23 -0.04 0.97 0.43 1bj1V1 VAL 52 HG23 -0.94 -0.02 -0.11 -0.04 0.95 -0.16 1bj1V1 PRO 53 HA -0.10 0.17 0.58 -0.51 4.44 4.58 1bj1V1 PRO 53 HB2 -0.06 0.02 0.00 -0.04 2.28 2.20 1bj1V1 PRO 53 HB3 -0.06 0.01 -0.01 -0.04 2.02 1.91 1bj1V1 PRO 53 HG2 -0.07 0.03 0.16 -0.04 2.03 2.11 1bj1V1 PRO 53 HG3 -0.05 0.04 0.07 -0.04 2.03 2.04 1bj1V1 PRO 53 HD2 -0.11 0.11 0.21 -0.04 3.68 3.85 1bj1V1 PRO 53 HD3 -0.08 0.14 0.07 -0.04 3.65 3.74 1bj1V1 LEU 54 H -0.12 0.81 0.39 -0.55 8.37 8.91 1bj1V1 LEU 54 HA -0.10 0.13 0.89 -0.75 4.35 4.52 1bj1V1 LEU 54 HB2 -0.14 0.01 0.04 -0.04 1.64 1.51 1bj1V1 LEU 54 HB3 -0.12 0.12 -0.06 -0.04 1.64 1.54 1bj1V1 LEU 54 HG -0.26 -0.05 -0.34 -0.04 1.64 0.96 1bj1V1 LEU 54 HD13 -0.15 0.03 -0.06 -0.04 0.93 0.71 1bj1V1 LEU 54 HD23 -0.14 0.03 -0.23 -0.04 0.89 0.51 1bj1V1 MET 55 H -0.07 0.12 0.10 -0.55 8.47 8.07 1bj1V1 MET 55 HA -0.08 0.10 0.31 -0.75 4.52 4.09 1bj1V1 MET 55 HB2 -0.04 -0.11 0.12 -0.04 2.15 2.07 1bj1V1 MET 55 HB3 -0.04 0.14 -0.08 -0.04 2.03 2.00 1bj1V1 MET 55 HG2 -0.04 -0.05 -0.02 -0.04 2.63 2.49 1bj1V1 MET 55 HG3 -0.03 0.04 -0.05 -0.04 2.56 2.48 1bj1V1 MET 55 HE3 -0.04 0.02 -0.08 -0.04 2.10 1.96 1bj1V1 ARG 56 H -0.10 0.67 0.33 -0.55 8.46 8.80 1bj1V1 ARG 56 HA -0.25 0.04 0.79 -0.75 4.34 4.17 1bj1V1 ARG 56 HB2 -0.11 0.05 0.03 -0.04 1.90 1.84 1bj1V1 ARG 56 HB3 -0.12 0.02 0.09 -0.04 1.80 1.74 1bj1V1 ARG 56 HG2 -0.20 -0.03 -0.75 -0.04 1.67 0.64 1bj1V1 ARG 56 HG3 -0.17 -0.04 -0.11 -0.04 1.67 1.32 1bj1V1 ARG 56 HD2 -0.49 -0.04 0.02 -0.04 3.22 2.66 1bj1V1 ARG 56 HD3 -0.91 0.01 0.12 -0.04 3.22 2.40 1bj1V1 CYS 57 H 0.42 0.08 0.10 -0.55 8.50 8.56 1bj1V1 CYS 57 HA -0.01 0.14 0.39 -0.75 4.58 4.34 1bj1V1 CYS 57 HB2 0.07 0.01 -0.01 -0.04 2.97 3.00 1bj1V1 CYS 57 HB3 -0.01 0.04 -0.24 -0.04 2.97 2.71 1bj1V1 GLY 58 H -0.05 0.55 0.37 -0.55 8.43 8.75 1bj1V1 GLY 58 HA2 -0.02 0.09 0.60 -0.51 4.01 4.17 1bj1V1 GLY 58 HA3 -0.05 0.02 0.29 -0.51 4.01 3.77 1bj1V1 GLY 59 H -0.00 0.08 0.15 -0.55 8.43 8.11 1bj1V1 GLY 59 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1bj1V1 GLY 59 HA3 0.03 0.21 0.66 -0.51 4.01 4.40 1bj1V1 CYS 60 H -0.09 0.66 0.40 -0.55 8.50 8.92 1bj1V1 CYS 60 HA -0.05 0.21 1.01 -0.75 4.58 4.99 1bj1V1 CYS 60 HB2 0.00 -0.24 0.11 -0.04 2.97 2.80 1bj1V1 CYS 60 HB3 -0.02 0.05 -0.02 -0.04 2.97 2.94 1bj1V1 CYS 61 H -0.01 0.07 0.21 -0.55 8.50 8.22 1bj1V1 CYS 61 HA 0.02 0.22 0.82 -0.75 4.58 4.88 1bj1V1 CYS 61 HB2 0.01 0.09 0.02 -0.04 2.97 3.04 1bj1V1 CYS 61 HB3 0.05 0.01 -0.10 -0.04 2.97 2.89 1bj1V1 ASN 62 H 0.06 -0.05 0.11 -0.55 8.53 8.10 1bj1V1 ASN 62 HA 0.08 0.00 0.26 -0.75 4.76 4.35 1bj1V1 ASN 62 HB2 0.21 0.24 0.15 -0.04 2.88 3.43 1bj1V1 ASN 62 HB3 0.16 -0.02 0.18 -0.04 2.79 3.07 1bj1V1 ASN 62 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 1bj1V1 ASN 62 HD22 0.08 -0.02 0.00 -0.04 7.74 7.77 1bj1V1 ASP 63 H 0.05 0.20 -0.10 -0.55 8.40 8.01 1bj1V1 ASP 63 HA 0.05 0.09 0.58 -0.75 4.63 4.59 1bj1V1 ASP 63 HB2 0.07 0.27 -0.40 -0.04 2.71 2.60 1bj1V1 ASP 63 HB3 0.05 -0.05 -0.14 -0.04 2.70 2.53 1bj1V1 GLU 64 H 0.03 0.20 0.12 -0.55 8.60 8.41 1bj1V1 GLU 64 HA 0.02 0.17 0.64 -0.75 4.29 4.36 1bj1V1 GLU 64 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 1bj1V1 GLU 64 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1bj1V1 GLU 64 HG2 0.02 -0.06 0.00 -0.04 2.34 2.27 1bj1V1 GLU 64 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1bj1V1 GLY 65 H 0.02 -0.01 -0.34 -0.55 8.43 7.55 1bj1V1 GLY 65 HA2 0.01 0.20 0.76 -0.51 4.01 4.47 1bj1V1 GLY 65 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 1bj1V1 LEU 66 H 0.02 0.25 -0.29 -0.55 8.37 7.81 1bj1V1 LEU 66 HA 0.01 0.22 0.79 -0.75 4.35 4.61 1bj1V1 LEU 66 HB2 0.03 -0.04 -0.13 -0.04 1.64 1.46 1bj1V1 LEU 66 HB3 0.02 0.01 -0.19 -0.04 1.64 1.44 1bj1V1 LEU 66 HG 0.04 -0.13 -0.28 -0.04 1.64 1.22 1bj1V1 LEU 66 HD13 0.06 0.03 -0.19 -0.04 0.93 0.79 1bj1V1 LEU 66 HD23 0.02 0.03 -0.36 -0.04 0.89 0.54 1bj1V1 GLU 67 H -0.01 0.67 0.18 -0.55 8.60 8.90 1bj1V1 GLU 67 HA -0.02 0.04 0.70 -0.75 4.29 4.25 1bj1V1 GLU 67 HB2 -0.02 0.03 0.02 -0.04 2.09 2.07 1bj1V1 GLU 67 HB3 -0.01 0.02 -0.21 -0.04 1.99 1.74 1bj1V1 GLU 67 HG2 -0.01 0.13 -0.14 -0.04 2.34 2.27 1bj1V1 GLU 67 HG3 -0.02 0.00 -0.22 -0.04 2.34 2.06 1bj1V1 CYS 68 H -0.05 0.14 0.07 -0.55 8.50 8.11 1bj1V1 CYS 68 HA -0.08 0.15 0.48 -0.75 4.58 4.38 1bj1V1 CYS 68 HB2 -0.11 -0.06 -0.14 -0.04 2.97 2.62 1bj1V1 CYS 68 HB3 -0.06 0.03 0.01 -0.04 2.97 2.91 1bj1V1 VAL 69 H -0.06 0.62 0.35 -0.55 8.24 8.60 1bj1V1 VAL 69 HA -0.08 0.18 0.84 -0.75 4.13 4.32 1bj1V1 VAL 69 HB -0.07 0.05 0.01 -0.04 2.12 2.07 1bj1V1 VAL 69 HG13 -0.04 -0.01 -0.35 -0.04 0.97 0.53 1bj1V1 VAL 69 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.87 1bj1V1 PRO 70 HA -0.17 0.21 0.79 -0.51 4.44 4.76 1bj1V1 PRO 70 HB2 -0.43 -0.02 0.01 -0.04 2.28 1.80 1bj1V1 PRO 70 HB3 -1.01 -0.03 0.11 -0.04 2.02 1.05 1bj1V1 PRO 70 HG2 -0.26 0.04 0.13 -0.04 2.03 1.90 1bj1V1 PRO 70 HG3 -0.64 0.04 0.08 -0.04 2.03 1.47 1bj1V1 PRO 70 HD2 -0.15 0.12 0.22 -0.04 3.68 3.84 1bj1V1 PRO 70 HD3 -0.23 0.12 0.16 -0.04 3.65 3.66 1bj1V1 THR 71 H -0.07 0.74 0.27 -0.55 8.28 8.67 1bj1V1 THR 71 HA -0.05 0.20 0.86 -0.75 4.39 4.65 1bj1V1 THR 71 HB -0.02 -0.03 0.09 -0.04 4.32 4.31 1bj1V1 THR 71 HG23 -0.03 0.03 -0.24 -0.04 1.22 0.93 1bj1V1 GLU 72 H -0.06 0.23 0.01 -0.55 8.60 8.23 1bj1V1 GLU 72 HA -0.01 0.11 0.62 -0.75 4.29 4.25 1bj1V1 GLU 72 HB2 -0.01 0.20 -0.24 -0.04 2.09 1.99 1bj1V1 GLU 72 HB3 -0.00 -0.16 -0.02 -0.04 1.99 1.77 1bj1V1 GLU 72 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.13 1bj1V1 GLU 72 HG3 0.00 0.05 0.07 -0.04 2.34 2.43 1bj1V1 GLU 73 H 0.00 0.24 0.19 -0.55 8.60 8.48 1bj1V1 GLU 73 HA 0.07 0.17 1.12 -0.75 4.29 4.90 1bj1V1 GLU 73 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1bj1V1 GLU 73 HB3 0.08 0.10 0.20 -0.04 1.99 2.33 1bj1V1 GLU 73 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 1bj1V1 GLU 73 HG3 -0.03 -0.09 -0.26 -0.04 2.34 1.92 1bj1V1 SER 74 H 0.05 0.61 0.39 -0.55 8.46 8.97 1bj1V1 SER 74 HA 0.02 0.08 0.50 -0.75 4.49 4.33 1bj1V1 SER 74 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 1bj1V1 SER 74 HB3 0.02 0.11 -0.17 -0.04 3.93 3.84 1bj1V1 ASN 75 H 0.01 0.17 0.20 -0.55 8.53 8.37 1bj1V1 ASN 75 HA 0.03 0.36 1.20 -0.75 4.76 5.60 1bj1V1 ASN 75 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 1bj1V1 ASN 75 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 1bj1V1 ASN 75 HD21 -0.01 -0.01 -0.19 -0.04 7.03 6.78 1bj1V1 ASN 75 HD22 0.01 0.05 -0.41 -0.04 7.74 7.35 1bj1V1 ILE 76 H 0.07 0.76 0.42 -0.55 8.25 8.95 1bj1V1 ILE 76 HA 0.04 0.12 0.83 -0.75 4.18 4.41 1bj1V1 ILE 76 HB 0.03 0.00 -0.10 -0.04 1.89 1.79 1bj1V1 ILE 76 HG12 0.02 0.02 -0.05 -0.04 1.49 1.43 1bj1V1 ILE 76 HG13 0.06 0.04 -0.19 -0.04 1.21 1.08 1bj1V1 ILE 76 HG23 0.11 0.05 -0.07 -0.04 0.93 0.98 1bj1V1 ILE 76 HD13 0.02 -0.01 0.07 -0.04 0.88 0.91 1bj1V1 THR 77 H 0.04 0.20 0.17 -0.55 8.28 8.14 1bj1V1 THR 77 HA 0.05 0.33 1.10 -0.75 4.39 5.11 1bj1V1 THR 77 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1bj1V1 THR 77 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.96 1bj1V1 MET 78 H 0.10 0.72 0.36 -0.55 8.47 9.10 1bj1V1 MET 78 HA 0.05 0.15 0.93 -0.75 4.52 4.89 1bj1V1 MET 78 HB2 0.19 0.00 -0.09 -0.04 2.15 2.22 1bj1V1 MET 78 HB3 0.05 0.04 -0.02 -0.04 2.03 2.06 1bj1V1 MET 78 HG2 0.05 0.08 -0.25 -0.04 2.63 2.47 1bj1V1 MET 78 HG3 0.17 -0.08 -0.50 -0.04 2.56 2.10 1bj1V1 MET 78 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.01 1bj1V1 GLN 79 H 0.03 0.14 0.14 -0.55 8.47 8.23 1bj1V1 GLN 79 HA 0.01 0.32 0.72 -0.75 4.36 4.65 1bj1V1 GLN 79 HB2 0.01 -0.01 0.21 -0.04 2.15 2.32 1bj1V1 GLN 79 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 1bj1V1 GLN 79 HG2 -0.01 -0.00 -0.13 -0.04 2.40 2.22 1bj1V1 GLN 79 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1bj1V1 GLN 79 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1bj1V1 GLN 79 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1bj1V1 ILE 80 H 0.02 0.45 0.38 -0.55 8.25 8.55 1bj1V1 ILE 80 HA 0.06 0.21 0.94 -0.75 4.18 4.64 1bj1V1 ILE 80 HB 0.07 -0.03 0.00 -0.04 1.89 1.89 1bj1V1 ILE 80 HG12 0.14 -0.00 -0.34 -0.04 1.49 1.25 1bj1V1 ILE 80 HG13 0.21 -0.03 -0.13 -0.04 1.21 1.21 1bj1V1 ILE 80 HG23 0.14 0.04 -0.20 -0.04 0.93 0.87 1bj1V1 ILE 80 HD13 0.04 0.04 -0.14 -0.04 0.88 0.79 1bj1V1 MET 81 H 0.09 0.64 0.32 -0.55 8.47 8.96 1bj1V1 MET 81 HA 0.06 0.17 0.94 -0.75 4.52 4.94 1bj1V1 MET 81 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 1bj1V1 MET 81 HB3 0.07 -0.06 0.17 -0.04 2.03 2.16 1bj1V1 MET 81 HG2 0.07 0.12 -0.19 -0.04 2.63 2.59 1bj1V1 MET 81 HG3 0.07 -0.09 -0.28 -0.04 2.56 2.21 1bj1V1 MET 81 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 1bj1V1 ARG 82 H 0.13 0.62 0.41 -0.55 8.46 9.06 1bj1V1 ARG 82 HA 0.02 0.31 1.03 -0.75 4.34 4.94 1bj1V1 ARG 82 HB2 0.18 -0.00 0.09 -0.04 1.90 2.12 1bj1V1 ARG 82 HB3 0.18 -0.04 -0.08 -0.04 1.80 1.82 1bj1V1 ARG 82 HG2 -0.10 0.00 -0.10 -0.04 1.67 1.43 1bj1V1 ARG 82 HG3 0.09 0.02 -0.26 -0.04 1.67 1.47 1bj1V1 ARG 82 HD2 -0.11 0.01 -0.09 -0.04 3.22 2.98 1bj1V1 ARG 82 HD3 -0.46 -0.03 -0.09 -0.04 3.22 2.60 1bj1V1 ILE 83 H -0.00 0.39 0.27 -0.55 8.25 8.36 1bj1V1 ILE 83 HA -0.00 0.24 1.03 -0.75 4.18 4.69 1bj1V1 ILE 83 HB -0.06 0.00 0.12 -0.04 1.89 1.91 1bj1V1 ILE 83 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1bj1V1 ILE 83 HG13 0.02 -0.03 -0.60 -0.04 1.21 0.55 1bj1V1 ILE 83 HG23 -0.08 -0.00 -0.13 -0.04 0.93 0.67 1bj1V1 ILE 83 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.69 1bj1V1 LYS 84 H -0.09 0.50 0.21 -0.55 8.42 8.49 1bj1V1 LYS 84 HA -0.35 0.36 0.97 -0.75 4.32 4.55 1bj1V1 LYS 84 HB2 -0.50 -0.03 0.03 -0.04 1.87 1.33 1bj1V1 LYS 84 HB3 -0.19 -0.18 0.18 -0.04 1.79 1.56 1bj1V1 LYS 84 HG2 -0.24 0.11 -0.03 -0.04 1.46 1.26 1bj1V1 LYS 84 HG3 -0.53 0.16 0.05 -0.04 1.46 1.10 1bj1V1 LYS 84 HD2 -0.17 -0.07 -0.03 -0.04 1.69 1.38 1bj1V1 LYS 84 HD3 -0.17 0.03 -0.03 -0.04 1.68 1.47 1bj1V1 LYS 84 HE2 -0.38 -0.01 -0.05 -0.04 2.99 2.51 1bj1V1 LYS 84 HE3 -0.61 -0.03 -0.07 -0.04 2.99 2.24 1bj1V1 PRO 85 HA -0.26 -0.05 0.50 -0.51 4.44 4.13 1bj1V1 PRO 85 HB2 -0.31 0.04 0.08 -0.04 2.28 2.05 1bj1V1 PRO 85 HB3 -0.41 0.00 0.06 -0.04 2.02 1.64 1bj1V1 PRO 85 HG2 -0.17 0.06 0.06 -0.04 2.03 1.94 1bj1V1 PRO 85 HG3 -0.18 0.01 0.01 -0.04 2.03 1.83 1bj1V1 PRO 85 HD2 -0.20 0.17 0.23 -0.04 3.68 3.84 1bj1V1 PRO 85 HD3 -0.21 0.31 0.14 -0.04 3.65 3.85 1bj1V1 HIS 86 H -0.25 0.12 0.17 -0.55 8.41 7.90 1bj1V1 HIS 86 HA -0.05 -0.01 0.34 -0.75 4.63 4.16 1bj1V1 HIS 86 HB2 -0.06 0.20 0.26 -0.04 3.26 3.63 1bj1V1 HIS 86 HB3 -0.04 -0.03 0.17 -0.04 3.20 3.25 1bj1V1 HIS 86 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 1bj1V1 HIS 86 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.61 1bj1V1 GLN 87 H -0.07 0.41 -0.40 -0.55 8.47 7.87 1bj1V1 GLN 87 HA -0.02 0.22 1.10 -0.75 4.36 4.91 1bj1V1 GLN 87 HB2 -0.09 -0.02 0.07 -0.04 2.15 2.07 1bj1V1 GLN 87 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.88 1bj1V1 GLN 87 HG2 -0.00 0.04 -0.35 -0.04 2.40 2.04 1bj1V1 GLN 87 HG3 -0.04 0.15 -0.20 -0.04 2.39 2.26 1bj1V1 GLN 87 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1bj1V1 GLN 87 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.60 1bj1V1 GLY 88 H -0.09 0.41 0.30 -0.55 8.43 8.51 1bj1V1 GLY 88 HA2 -0.09 0.14 0.62 -0.51 4.01 4.17 1bj1V1 GLY 88 HA3 -0.14 0.04 0.27 -0.51 4.01 3.66 1bj1V1 GLN 89 H -0.16 0.29 0.18 -0.55 8.47 8.23 1bj1V1 GLN 89 HA 0.00 0.33 0.90 -0.75 4.36 4.84 1bj1V1 GLN 89 HB2 -0.03 0.03 -0.06 -0.04 2.15 2.04 1bj1V1 GLN 89 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 1bj1V1 GLN 89 HG2 0.04 0.06 -0.29 -0.04 2.40 2.17 1bj1V1 GLN 89 HG3 0.01 -0.01 -0.06 -0.04 2.39 2.29 1bj1V1 GLN 89 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1bj1V1 GLN 89 HE22 0.02 -0.00 -0.11 -0.04 7.69 7.56 1bj1V1 HIS 90 H 0.23 0.59 0.34 -0.55 8.41 9.03 1bj1V1 HIS 90 HA 0.01 0.02 0.44 -0.75 4.63 4.34 1bj1V1 HIS 90 HB2 0.01 0.07 0.17 -0.04 3.26 3.47 1bj1V1 HIS 90 HB3 0.01 0.16 0.15 -0.04 3.20 3.47 1bj1V1 HIS 90 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 1bj1V1 HIS 90 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.61 1bj1V1 ILE 91 H 0.06 0.13 0.20 -0.55 8.25 8.09 1bj1V1 ILE 91 HA -0.00 0.26 0.89 -0.75 4.18 4.58 1bj1V1 ILE 91 HB -0.00 0.02 -0.05 -0.04 1.89 1.82 1bj1V1 ILE 91 HG12 0.02 -0.04 0.07 -0.04 1.49 1.50 1bj1V1 ILE 91 HG13 -0.01 0.01 -0.11 -0.04 1.21 1.06 1bj1V1 ILE 91 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.81 1bj1V1 ILE 91 HD13 0.01 0.00 -0.05 -0.04 0.88 0.79 1bj1V1 GLY 92 H -0.06 0.48 0.27 -0.55 8.43 8.58 1bj1V1 GLY 92 HA2 -0.08 0.05 0.42 -0.51 4.01 3.89 1bj1V1 GLY 92 HA3 -0.17 0.08 0.34 -0.51 4.01 3.75 1bj1V1 GLU 93 H -0.07 0.12 0.13 -0.55 8.60 8.24 1bj1V1 GLU 93 HA -0.03 0.23 0.83 -0.75 4.29 4.57 1bj1V1 GLU 93 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 1bj1V1 GLU 93 HB3 -0.04 0.02 -0.07 -0.04 1.99 1.86 1bj1V1 GLU 93 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 1bj1V1 GLU 93 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.11 1bj1V1 MET 94 H -0.03 0.58 0.39 -0.55 8.47 8.86 1bj1V1 MET 94 HA -0.21 0.12 0.81 -0.75 4.52 4.49 1bj1V1 MET 94 HB2 -0.05 0.05 0.10 -0.04 2.15 2.21 1bj1V1 MET 94 HB3 -0.49 0.03 -0.03 -0.04 2.03 1.51 1bj1V1 MET 94 HG2 -0.35 0.00 0.06 -0.04 2.63 2.30 1bj1V1 MET 94 HG3 -0.16 0.03 -0.28 -0.04 2.56 2.11 1bj1V1 MET 94 HE3 -0.73 -0.00 -0.05 -0.04 2.10 1.28 1bj1V1 SER 95 H -0.26 0.17 0.16 -0.55 8.46 7.98 1bj1V1 SER 95 HA -0.09 0.24 0.95 -0.75 4.49 4.85 1bj1V1 SER 95 HB2 -0.08 -0.04 0.01 -0.04 3.95 3.80 1bj1V1 SER 95 HB3 -0.08 0.00 0.08 -0.04 3.93 3.89 1bj1V1 PHE 96 H 0.08 0.79 0.45 -0.55 8.34 9.11 1bj1V1 PHE 96 HA 0.01 0.19 0.99 -0.75 4.62 5.06 1bj1V1 PHE 96 HB2 -0.02 -0.02 -0.04 -0.04 3.15 3.04 1bj1V1 PHE 96 HB3 -0.04 0.05 -0.04 -0.04 3.06 2.99 1bj1V1 PHE 96 HD2 -0.00 0.02 -0.12 -0.04 7.28 7.13 1bj1V1 PHE 96 HE2 0.04 -0.00 -0.13 -0.04 7.38 7.25 1bj1V1 PHE 96 HZ -0.10 -0.01 -0.14 -0.04 7.32 7.03 1bj1V1 LEU 97 H 0.10 0.16 0.18 -0.55 8.37 8.26 1bj1V1 LEU 97 HA 0.03 0.19 0.80 -0.75 4.35 4.62 1bj1V1 LEU 97 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 1bj1V1 LEU 97 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 1bj1V1 LEU 97 HG 0.03 0.06 -0.31 -0.04 1.64 1.38 1bj1V1 LEU 97 HD13 0.05 0.03 0.06 -0.04 0.93 1.02 1bj1V1 LEU 97 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1bj1V1 GLN 98 H 0.02 0.78 0.48 -0.55 8.47 9.21 1bj1V1 GLN 98 HA -0.11 0.29 0.92 -0.75 4.36 4.71 1bj1V1 GLN 98 HB2 0.01 -0.04 -0.11 -0.04 2.15 1.97 1bj1V1 GLN 98 HB3 -0.01 0.03 -0.09 -0.04 2.02 1.91 1bj1V1 GLN 98 HG2 -0.03 0.05 -0.16 -0.04 2.40 2.21 1bj1V1 GLN 98 HG3 0.02 -0.00 -0.24 -0.04 2.39 2.12 1bj1V1 GLN 98 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 1bj1V1 GLN 98 HE22 0.01 -0.00 -0.18 -0.04 7.69 7.47 1bj1V1 HIS 99 H -0.04 0.61 0.16 -0.55 8.41 8.60 1bj1V1 HIS 99 HA -0.02 0.16 1.02 -0.75 4.63 5.03 1bj1V1 HIS 99 HB2 -0.04 -0.04 -0.01 -0.04 3.26 3.14 1bj1V1 HIS 99 HB3 -0.03 0.01 -0.05 -0.04 3.20 3.08 1bj1V1 HIS 99 HD2 -0.02 0.11 -0.28 -0.04 6.97 6.74 1bj1V1 HIS 99 HE1 -0.03 0.05 0.04 -0.04 7.75 7.76 1bj1V1 ASN 100 H 0.06 0.54 0.18 -0.55 8.53 8.77 1bj1V1 ASN 100 HA 0.02 0.12 0.62 -0.75 4.76 4.77 1bj1V1 ASN 100 HB2 0.02 -0.02 -0.13 -0.04 2.88 2.71 1bj1V1 ASN 100 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.74 1bj1V1 ASN 100 HD21 0.02 -0.03 -0.22 -0.04 7.03 6.76 1bj1V1 ASN 100 HD22 0.01 0.04 -0.13 -0.04 7.74 7.62 1bj1V1 LYS 101 H 0.01 0.31 0.12 -0.55 8.42 8.30 1bj1V1 LYS 101 HA 0.01 0.17 0.71 -0.75 4.32 4.46 1bj1V1 LYS 101 HB2 0.00 -0.01 -0.28 -0.04 1.87 1.55 1bj1V1 LYS 101 HB3 -0.01 -0.10 -0.12 -0.04 1.79 1.52 1bj1V1 LYS 101 HG2 0.00 0.09 -0.04 -0.04 1.46 1.47 1bj1V1 LYS 101 HG3 0.01 0.04 0.14 -0.04 1.46 1.61 1bj1V1 LYS 101 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1bj1V1 LYS 101 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1bj1V1 LYS 101 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.77 1bj1V1 LYS 101 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1bj1V1 CYS 102 H 0.00 0.25 0.12 -0.55 8.50 8.32 1bj1V1 CYS 102 HA -0.06 0.22 0.87 -0.75 4.58 4.86 1bj1V1 CYS 102 HB2 -0.02 0.10 -0.24 -0.04 2.97 2.78 1bj1V1 CYS 102 HB3 -0.05 -0.04 -0.17 -0.04 2.97 2.66 1bj1V1 GLU 103 H -0.06 0.29 0.20 -0.55 8.60 8.49 1bj1V1 GLU 103 HA -0.03 0.08 0.49 -0.75 4.29 4.08 1bj1V1 GLU 103 HB2 -0.02 -0.03 -0.34 -0.04 2.09 1.66 1bj1V1 GLU 103 HB3 -0.01 0.01 -0.20 -0.04 1.99 1.74 1bj1V1 GLU 103 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1bj1V1 GLU 103 HG3 0.01 0.17 0.19 -0.04 2.34 2.67 1bj1V1 CYS 104 H -0.02 0.18 0.09 -0.55 8.50 8.20 1bj1V1 CYS 104 HA -0.05 0.18 0.54 -0.75 4.58 4.50 1bj1V1 CYS 104 HB2 0.08 0.01 0.17 -0.04 2.97 3.19 1bj1V1 CYS 104 HB3 0.04 -0.02 -0.04 -0.04 2.97 2.90 1bj1V1 ARG 105 H -0.02 0.67 0.31 -0.55 8.46 8.87 1bj1V1 ARG 105 HA 0.01 0.16 0.83 -0.75 4.34 4.58 1bj1V1 ARG 105 HB2 -0.01 0.06 0.01 -0.04 1.90 1.91 1bj1V1 ARG 105 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 1bj1V1 ARG 105 HG2 -0.02 -0.03 -0.51 -0.04 1.67 1.08 1bj1V1 ARG 105 HG3 -0.01 -0.00 -0.12 -0.04 1.67 1.49 1bj1V1 ARG 105 HD2 0.01 0.29 -0.17 -0.04 3.22 3.31 1bj1V1 ARG 105 HD3 0.00 -0.05 -0.12 -0.04 3.22 3.01 1bj1V1 PRO 106 HA 0.01 0.15 0.50 -0.51 4.44 4.59 1bj1V1 PRO 106 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1bj1V1 PRO 106 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1bj1V1 PRO 106 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1bj1V1 PRO 106 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1bj1V1 PRO 106 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1bj1V1 PRO 106 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1bj1V1 LYS 107 H 0.00 0.51 0.15 -0.55 8.42 8.53 1bj1V1 LYS 107 HA -0.01 0.15 0.31 -0.75 4.32 4.02 1bj1V1 LYS 107 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 1bj1V1 LYS 107 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 1bj1V1 LYS 107 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 1bj1V1 LYS 107 HG3 -0.00 -0.07 -0.58 -0.04 1.46 0.76 1bj1V1 LYS 107 HD2 0.00 0.08 -0.06 -0.04 1.69 1.67 1bj1V1 LYS 107 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.55 1bj1V1 LYS 107 HE2 -0.00 -0.07 -0.06 -0.04 2.99 2.81 1bj1V1 LYS 107 HE3 0.00 0.29 -0.18 -0.04 2.99 3.06