============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 16 0.900 4.152 -4.265 -13.671 -99.200 -91.000 TYR 22 0.840 -1.831 7.013 -7.540 -99.200 -91.000 TRP 50 1.040 1.838 0.867 -2.048 -99.200 -91.000 TRP6 50 1.020 0.380 1.716 -3.751 -99.200 -91.000 PHE 51 1.000 -3.924 2.645 -2.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw5A8 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.96 1bw5A8 MET 1 HA 0.00 -0.03 0.19 -0.75 4.52 3.92 1bw5A8 MET 1 HB2 0.00 0.00 0.06 -0.04 2.15 2.17 1bw5A8 MET 1 HB3 0.00 -0.11 0.12 -0.04 2.03 2.01 1bw5A8 MET 1 HG2 0.00 -0.01 -0.20 -0.04 2.63 2.39 1bw5A8 MET 1 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.47 1bw5A8 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1bw5A8 LYS 2 H 0.00 0.11 0.09 -0.55 8.42 8.07 1bw5A8 LYS 2 HA 0.00 0.13 0.72 -0.75 4.32 4.42 1bw5A8 LYS 2 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 1bw5A8 LYS 2 HB3 0.00 0.02 -0.10 -0.04 1.79 1.68 1bw5A8 LYS 2 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1bw5A8 LYS 2 HG3 0.00 -0.01 -0.07 -0.04 1.46 1.35 1bw5A8 LYS 2 HD2 0.01 0.00 -0.03 -0.04 1.69 1.62 1bw5A8 LYS 2 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1bw5A8 LYS 2 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1bw5A8 LYS 2 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1bw5A8 THR 3 H 0.00 0.17 0.14 -0.55 8.28 8.05 1bw5A8 THR 3 HA 0.00 0.14 0.82 -0.75 4.39 4.60 1bw5A8 THR 3 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1bw5A8 THR 3 HG23 0.00 0.03 -0.07 -0.04 1.22 1.13 1bw5A8 THR 4 H 0.00 0.21 0.07 -0.55 8.28 8.02 1bw5A8 THR 4 HA 0.01 0.22 0.82 -0.75 4.39 4.68 1bw5A8 THR 4 HB 0.00 0.01 0.15 -0.04 4.32 4.45 1bw5A8 THR 4 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.95 1bw5A8 ARG 5 H 0.00 0.03 -0.31 -0.55 8.46 7.63 1bw5A8 ARG 5 HA 0.00 0.08 0.41 -0.75 4.34 4.08 1bw5A8 ARG 5 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 1bw5A8 ARG 5 HB3 0.00 0.07 -0.18 -0.04 1.80 1.65 1bw5A8 ARG 5 HG2 0.00 -0.06 0.10 -0.04 1.67 1.67 1bw5A8 ARG 5 HG3 0.00 0.01 0.02 -0.04 1.67 1.65 1bw5A8 ARG 5 HD2 0.00 0.05 -0.09 -0.04 3.22 3.14 1bw5A8 ARG 5 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1bw5A8 VAL 6 H 0.00 0.12 0.10 -0.55 8.24 7.92 1bw5A8 VAL 6 HA 0.01 0.05 0.39 -0.75 4.13 3.82 1bw5A8 VAL 6 HB 0.00 0.04 0.17 -0.04 2.12 2.28 1bw5A8 VAL 6 HG13 0.00 -0.00 0.14 -0.04 0.97 1.07 1bw5A8 VAL 6 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1bw5A8 ARG 7 H 0.01 0.37 0.32 -0.55 8.46 8.61 1bw5A8 ARG 7 HA 0.01 0.12 0.51 -0.75 4.34 4.23 1bw5A8 ARG 7 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1bw5A8 ARG 7 HB3 0.01 -0.05 0.15 -0.04 1.80 1.88 1bw5A8 ARG 7 HG2 0.01 0.00 -0.29 -0.04 1.67 1.35 1bw5A8 ARG 7 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 1bw5A8 ARG 7 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1bw5A8 ARG 7 HD3 0.01 0.01 -0.08 -0.04 3.22 3.11 1bw5A8 THR 8 H 0.02 0.03 -0.60 -0.55 8.28 7.19 1bw5A8 THR 8 HA 0.03 0.11 0.63 -0.75 4.39 4.40 1bw5A8 THR 8 HB 0.04 0.02 -0.03 -0.04 4.32 4.31 1bw5A8 THR 8 HG23 0.06 -0.03 0.00 -0.04 1.22 1.21 1bw5A8 VAL 9 H 0.02 0.13 0.04 -0.55 8.24 7.88 1bw5A8 VAL 9 HA 0.01 0.26 0.76 -0.75 4.13 4.41 1bw5A8 VAL 9 HB 0.01 -0.00 0.16 -0.04 2.12 2.24 1bw5A8 VAL 9 HG13 0.01 0.03 -0.25 -0.04 0.97 0.72 1bw5A8 VAL 9 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 1bw5A8 LEU 10 H 0.03 0.17 -0.34 -0.55 8.37 7.68 1bw5A8 LEU 10 HA 0.02 0.02 0.54 -0.75 4.35 4.18 1bw5A8 LEU 10 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 1bw5A8 LEU 10 HB3 0.06 0.06 0.02 -0.04 1.64 1.74 1bw5A8 LEU 10 HG 0.12 0.05 -0.05 -0.04 1.64 1.71 1bw5A8 LEU 10 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1bw5A8 LEU 10 HD23 0.03 -0.04 -0.11 -0.04 0.89 0.73 1bw5A8 ASN 11 H 0.01 0.14 0.26 -0.55 8.53 8.39 1bw5A8 ASN 11 HA 0.01 0.22 0.62 -0.75 4.76 4.86 1bw5A8 ASN 11 HB2 0.00 -0.15 0.12 -0.04 2.88 2.82 1bw5A8 ASN 11 HB3 0.00 0.02 0.15 -0.04 2.79 2.93 1bw5A8 ASN 11 HD21 -0.00 -0.06 0.09 -0.04 7.03 7.02 1bw5A8 ASN 11 HD22 0.00 0.07 0.06 -0.04 7.74 7.84 1bw5A8 GLU 12 H 0.01 0.20 0.14 -0.55 8.60 8.41 1bw5A8 GLU 12 HA 0.03 0.10 0.30 -0.75 4.29 3.97 1bw5A8 GLU 12 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 1bw5A8 GLU 12 HB3 0.00 0.05 -0.05 -0.04 1.99 1.95 1bw5A8 GLU 12 HG2 0.02 0.03 0.03 -0.04 2.34 2.39 1bw5A8 GLU 12 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1bw5A8 LYS 13 H 0.00 -0.04 -0.52 -0.55 8.42 7.31 1bw5A8 LYS 13 HA -0.02 0.12 0.43 -0.75 4.32 4.09 1bw5A8 LYS 13 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 1bw5A8 LYS 13 HB3 -0.01 0.09 0.00 -0.04 1.79 1.84 1bw5A8 LYS 13 HG2 -0.04 0.06 0.02 -0.04 1.46 1.46 1bw5A8 LYS 13 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1bw5A8 LYS 13 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1bw5A8 LYS 13 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1bw5A8 LYS 13 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 1bw5A8 LYS 13 HE3 -0.03 0.02 0.00 -0.04 2.99 2.95 1bw5A8 GLN 14 H 0.00 0.03 0.02 -0.55 8.47 7.98 1bw5A8 GLN 14 HA -0.01 0.13 0.43 -0.75 4.36 4.15 1bw5A8 GLN 14 HB2 -0.00 -0.08 0.23 -0.04 2.15 2.25 1bw5A8 GLN 14 HB3 -0.04 0.01 0.00 -0.04 2.02 1.96 1bw5A8 GLN 14 HG2 -0.03 0.17 0.14 -0.04 2.40 2.64 1bw5A8 GLN 14 HG3 -0.01 -0.04 0.14 -0.04 2.39 2.43 1bw5A8 GLN 14 HE21 -0.02 0.09 0.05 -0.04 6.97 7.05 1bw5A8 GLN 14 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1bw5A8 LEU 15 H 0.02 0.34 -0.25 -0.55 8.37 7.94 1bw5A8 LEU 15 HA -0.03 -0.04 0.26 -0.75 4.35 3.79 1bw5A8 LEU 15 HB2 0.06 0.02 -0.06 -0.04 1.64 1.62 1bw5A8 LEU 15 HB3 0.07 0.12 -0.09 -0.04 1.64 1.69 1bw5A8 LEU 15 HG 0.13 -0.05 -0.02 -0.04 1.64 1.66 1bw5A8 LEU 15 HD13 0.23 -0.00 -0.06 -0.04 0.93 1.05 1bw5A8 LEU 15 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 1bw5A8 HIS 16 H 0.12 0.35 -0.58 -0.55 8.41 7.75 1bw5A8 HIS 16 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 1bw5A8 HIS 16 HB2 -0.01 0.12 0.22 -0.04 3.26 3.55 1bw5A8 HIS 16 HB3 -0.02 0.01 0.15 -0.04 3.20 3.29 1bw5A8 HIS 16 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 1bw5A8 HIS 16 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1bw5A8 THR 17 H 0.04 0.35 -0.07 -0.55 8.28 8.05 1bw5A8 THR 17 HA -0.04 0.02 0.37 -0.75 4.39 3.98 1bw5A8 THR 17 HB -0.10 -0.07 -0.01 -0.04 4.32 4.09 1bw5A8 THR 17 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1bw5A8 LEU 18 H -0.22 0.22 -0.08 -0.55 8.37 7.74 1bw5A8 LEU 18 HA -0.31 -0.02 0.34 -0.75 4.35 3.60 1bw5A8 LEU 18 HB2 -0.58 0.10 0.06 -0.04 1.64 1.19 1bw5A8 LEU 18 HB3 -1.84 -0.02 -0.01 -0.04 1.64 -0.27 1bw5A8 LEU 18 HG -0.42 -0.02 0.04 -0.04 1.64 1.21 1bw5A8 LEU 18 HD13 -0.82 -0.01 -0.08 -0.04 0.93 -0.02 1bw5A8 LEU 18 HD23 -0.78 -0.01 -0.04 -0.04 0.89 0.02 1bw5A8 ARG 19 H -0.09 0.59 -0.31 -0.55 8.46 8.10 1bw5A8 ARG 19 HA 0.13 -0.04 0.32 -0.75 4.34 3.99 1bw5A8 ARG 19 HB2 -0.03 0.19 0.10 -0.04 1.90 2.12 1bw5A8 ARG 19 HB3 -0.14 0.06 0.07 -0.04 1.80 1.75 1bw5A8 ARG 19 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1bw5A8 ARG 19 HG3 0.05 -0.04 -0.00 -0.04 1.67 1.64 1bw5A8 ARG 19 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1bw5A8 ARG 19 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.12 1bw5A8 THR 20 H -0.10 0.53 -0.17 -0.55 8.28 7.99 1bw5A8 THR 20 HA -0.01 -0.01 0.42 -0.75 4.39 4.04 1bw5A8 THR 20 HB -0.03 -0.07 0.05 -0.04 4.32 4.22 1bw5A8 THR 20 HG23 -0.17 0.01 0.05 -0.04 1.22 1.08 1bw5A8 CYS 21 H 0.02 0.35 -0.22 -0.55 8.50 8.11 1bw5A8 CYS 21 HA 0.07 -0.02 0.35 -0.75 4.58 4.23 1bw5A8 CYS 21 HB2 0.13 0.15 0.22 -0.04 2.97 3.43 1bw5A8 CYS 21 HB3 0.20 -0.03 0.01 -0.04 2.97 3.11 1bw5A8 TYR 22 H 0.33 0.39 -0.04 -0.55 8.29 8.42 1bw5A8 TYR 22 HA 0.28 0.08 0.14 -0.75 4.56 4.31 1bw5A8 TYR 22 HB2 0.29 -0.03 0.06 -0.04 3.06 3.34 1bw5A8 TYR 22 HB3 0.14 0.09 0.04 -0.04 2.98 3.21 1bw5A8 TYR 22 HD2 0.14 -0.01 -0.10 -0.04 7.15 7.14 1bw5A8 TYR 22 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1bw5A8 ALA 23 H 0.21 0.32 -0.45 -0.55 8.40 7.93 1bw5A8 ALA 23 HA 0.06 -0.01 0.35 -0.75 4.34 3.98 1bw5A8 ALA 23 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1bw5A8 ALA 24 H 0.04 0.43 -0.06 -0.55 8.40 8.27 1bw5A8 ALA 24 HA -0.00 0.06 0.65 -0.75 4.34 4.29 1bw5A8 ALA 24 HB3 0.01 -0.03 0.08 -0.04 1.41 1.44 1bw5A8 ASN 25 H 0.02 0.51 -0.43 -0.55 8.53 8.07 1bw5A8 ASN 25 HA -0.02 0.06 0.54 -0.75 4.76 4.59 1bw5A8 ASN 25 HB2 0.04 -0.03 -0.33 -0.04 2.88 2.52 1bw5A8 ASN 25 HB3 0.05 -0.15 0.01 -0.04 2.79 2.66 1bw5A8 ASN 25 HD21 0.00 0.12 -0.07 -0.04 7.03 7.04 1bw5A8 ASN 25 HD22 -0.00 -0.11 0.03 -0.04 7.74 7.62 1bw5A8 PRO 26 HA -0.08 0.07 0.53 -0.51 4.44 4.45 1bw5A8 PRO 26 HB2 -0.17 -0.04 0.15 -0.04 2.28 2.18 1bw5A8 PRO 26 HB3 -0.60 0.11 0.13 -0.04 2.02 1.61 1bw5A8 PRO 26 HG2 -0.09 -0.04 -0.02 -0.04 2.03 1.84 1bw5A8 PRO 26 HG3 -0.16 0.07 0.04 -0.04 2.03 1.93 1bw5A8 PRO 26 HD2 -0.05 0.04 0.06 -0.04 3.68 3.68 1bw5A8 PRO 26 HD3 -0.09 0.24 -0.09 -0.04 3.65 3.67 1bw5A8 ARG 27 H -0.02 0.06 -0.86 -0.55 8.46 7.09 1bw5A8 ARG 27 HA -0.10 0.13 0.61 -0.75 4.34 4.23 1bw5A8 ARG 27 HB2 -0.03 -0.00 -0.39 -0.04 1.90 1.43 1bw5A8 ARG 27 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.77 1bw5A8 ARG 27 HG2 -0.03 -0.08 -0.00 -0.04 1.67 1.52 1bw5A8 ARG 27 HG3 -0.06 0.05 0.02 -0.04 1.67 1.64 1bw5A8 ARG 27 HD2 -0.00 0.01 0.10 -0.04 3.22 3.29 1bw5A8 ARG 27 HD3 -0.01 0.09 -0.02 -0.04 3.22 3.24 1bw5A8 PRO 28 HA -0.10 0.09 0.48 -0.51 4.44 4.41 1bw5A8 PRO 28 HB2 -0.18 -0.06 0.02 -0.04 2.28 2.02 1bw5A8 PRO 28 HB3 -0.16 0.06 0.02 -0.04 2.02 1.91 1bw5A8 PRO 28 HG2 -0.67 0.01 -0.07 -0.04 2.03 1.25 1bw5A8 PRO 28 HG3 -1.47 0.07 -0.03 -0.04 2.03 0.56 1bw5A8 PRO 28 HD2 -0.51 0.11 0.08 -0.04 3.68 3.32 1bw5A8 PRO 28 HD3 -0.65 0.22 -0.10 -0.04 3.65 3.08 1bw5A8 ASP 29 H -0.07 0.07 0.17 -0.55 8.40 8.01 1bw5A8 ASP 29 HA -0.06 0.22 0.50 -0.75 4.63 4.53 1bw5A8 ASP 29 HB2 -0.03 -0.12 0.17 -0.04 2.71 2.69 1bw5A8 ASP 29 HB3 -0.05 0.31 -0.15 -0.04 2.70 2.76 1bw5A8 ALA 30 H -0.02 0.24 0.13 -0.55 8.40 8.21 1bw5A8 ALA 30 HA -0.01 0.07 0.35 -0.75 4.34 3.99 1bw5A8 ALA 30 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1bw5A8 LEU 31 H -0.02 0.02 -0.45 -0.55 8.37 7.37 1bw5A8 LEU 31 HA -0.01 0.13 0.44 -0.75 4.35 4.15 1bw5A8 LEU 31 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 1bw5A8 LEU 31 HB3 -0.02 -0.15 0.16 -0.04 1.64 1.60 1bw5A8 LEU 31 HG -0.01 0.02 -0.14 -0.04 1.64 1.46 1bw5A8 LEU 31 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1bw5A8 LEU 31 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1bw5A8 MET 32 H -0.02 0.12 0.06 -0.55 8.47 8.09 1bw5A8 MET 32 HA -0.01 0.06 0.38 -0.75 4.52 4.20 1bw5A8 MET 32 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 1bw5A8 MET 32 HB3 -0.02 -0.04 0.07 -0.04 2.03 2.00 1bw5A8 MET 32 HG2 0.00 0.01 -0.10 -0.04 2.63 2.51 1bw5A8 MET 32 HG3 -0.00 -0.04 0.06 -0.04 2.56 2.53 1bw5A8 MET 32 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1bw5A8 LYS 33 H -0.02 0.36 -0.41 -0.55 8.42 7.80 1bw5A8 LYS 33 HA -0.00 -0.00 0.28 -0.75 4.32 3.85 1bw5A8 LYS 33 HB2 -0.03 0.02 -0.06 -0.04 1.87 1.76 1bw5A8 LYS 33 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 1bw5A8 LYS 33 HG2 0.00 0.02 -0.29 -0.04 1.46 1.15 1bw5A8 LYS 33 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 1bw5A8 LYS 33 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.55 1bw5A8 LYS 33 HD3 -0.01 -0.02 -0.20 -0.04 1.68 1.41 1bw5A8 LYS 33 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1bw5A8 LYS 33 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1bw5A8 GLU 34 H -0.01 0.40 -0.26 -0.55 8.60 8.19 1bw5A8 GLU 34 HA -0.00 0.01 0.41 -0.75 4.29 3.95 1bw5A8 GLU 34 HB2 -0.00 0.18 0.23 -0.04 2.09 2.45 1bw5A8 GLU 34 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.05 1bw5A8 GLU 34 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1bw5A8 GLU 34 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1bw5A8 GLN 35 H -0.01 0.24 -0.03 -0.55 8.47 8.13 1bw5A8 GLN 35 HA -0.01 0.01 0.40 -0.75 4.36 4.01 1bw5A8 GLN 35 HB2 -0.01 0.02 0.15 -0.04 2.15 2.28 1bw5A8 GLN 35 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.95 1bw5A8 GLN 35 HG2 -0.00 0.01 0.02 -0.04 2.40 2.38 1bw5A8 GLN 35 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1bw5A8 GLN 35 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1bw5A8 GLN 35 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1bw5A8 LEU 36 H -0.01 0.74 -0.30 -0.55 8.37 8.26 1bw5A8 LEU 36 HA -0.02 -0.03 0.30 -0.75 4.35 3.84 1bw5A8 LEU 36 HB2 0.00 0.23 0.13 -0.04 1.64 1.96 1bw5A8 LEU 36 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1bw5A8 LEU 36 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1bw5A8 LEU 36 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 1bw5A8 LEU 36 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1bw5A8 VAL 37 H -0.01 0.41 -0.36 -0.55 8.24 7.74 1bw5A8 VAL 37 HA -0.02 0.05 0.29 -0.75 4.13 3.70 1bw5A8 VAL 37 HB -0.01 0.09 0.15 -0.04 2.12 2.32 1bw5A8 VAL 37 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1bw5A8 VAL 37 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.91 1bw5A8 GLU 38 H -0.01 0.25 -0.12 -0.55 8.60 8.18 1bw5A8 GLU 38 HA -0.01 0.02 0.39 -0.75 4.29 3.93 1bw5A8 GLU 38 HB2 -0.01 0.01 0.18 -0.04 2.09 2.24 1bw5A8 GLU 38 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1bw5A8 GLU 38 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.33 1bw5A8 GLU 38 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1bw5A8 MET 39 H -0.02 0.39 -0.23 -0.55 8.47 8.06 1bw5A8 MET 39 HA -0.01 -0.00 0.37 -0.75 4.52 4.12 1bw5A8 MET 39 HB2 -0.02 0.03 0.08 -0.04 2.15 2.21 1bw5A8 MET 39 HB3 -0.03 0.01 -0.02 -0.04 2.03 1.94 1bw5A8 MET 39 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 1bw5A8 MET 39 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 1bw5A8 MET 39 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 1bw5A8 THR 40 H -0.04 0.42 -0.26 -0.55 8.28 7.86 1bw5A8 THR 40 HA -0.04 0.13 0.89 -0.75 4.39 4.62 1bw5A8 THR 40 HB -0.11 -0.05 -0.01 -0.04 4.32 4.11 1bw5A8 THR 40 HG23 -0.07 0.10 0.02 -0.04 1.22 1.24 1bw5A8 GLY 41 H -0.03 0.73 0.10 -0.55 8.43 8.69 1bw5A8 GLY 41 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 1bw5A8 GLY 41 HA3 -0.02 0.09 0.74 -0.51 4.01 4.32 1bw5A8 LEU 42 H -0.03 0.10 -0.40 -0.55 8.37 7.49 1bw5A8 LEU 42 HA -0.01 0.11 0.61 -0.75 4.35 4.31 1bw5A8 LEU 42 HB2 -0.01 -0.11 0.13 -0.04 1.64 1.61 1bw5A8 LEU 42 HB3 -0.01 0.02 0.06 -0.04 1.64 1.66 1bw5A8 LEU 42 HG -0.03 -0.08 -0.04 -0.04 1.64 1.45 1bw5A8 LEU 42 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1bw5A8 LEU 42 HD23 -0.04 0.08 -0.18 -0.04 0.89 0.70 1bw5A8 SER 43 H -0.00 0.04 0.15 -0.55 8.46 8.11 1bw5A8 SER 43 HA 0.00 0.17 0.41 -0.75 4.49 4.32 1bw5A8 SER 43 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1bw5A8 SER 43 HB3 0.01 0.02 0.20 -0.04 3.93 4.11 1bw5A8 PRO 44 HA 0.02 0.15 0.44 -0.51 4.44 4.54 1bw5A8 PRO 44 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1bw5A8 PRO 44 HB3 0.01 0.13 0.09 -0.04 2.02 2.21 1bw5A8 PRO 44 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1bw5A8 PRO 44 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1bw5A8 PRO 44 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1bw5A8 PRO 44 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1bw5A8 ARG 45 H 0.02 0.13 -0.22 -0.55 8.46 7.83 1bw5A8 ARG 45 HA 0.04 0.08 0.33 -0.75 4.34 4.02 1bw5A8 ARG 45 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 1bw5A8 ARG 45 HB3 0.02 -0.08 0.05 -0.04 1.80 1.75 1bw5A8 ARG 45 HG2 0.03 0.02 -0.07 -0.04 1.67 1.60 1bw5A8 ARG 45 HG3 0.04 0.01 -0.18 -0.04 1.67 1.49 1bw5A8 ARG 45 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 1bw5A8 ARG 45 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 1bw5A8 VAL 46 H 0.03 0.13 -0.30 -0.55 8.24 7.55 1bw5A8 VAL 46 HA 0.08 0.05 0.33 -0.75 4.13 3.84 1bw5A8 VAL 46 HB 0.02 0.11 -0.01 -0.04 2.12 2.20 1bw5A8 VAL 46 HG13 0.05 0.01 -0.17 -0.04 0.97 0.81 1bw5A8 VAL 46 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 1bw5A8 ILE 47 H 0.05 0.14 -0.39 -0.55 8.25 7.50 1bw5A8 ILE 47 HA 0.10 0.00 0.30 -0.75 4.18 3.83 1bw5A8 ILE 47 HB 0.07 0.17 0.20 -0.04 1.89 2.29 1bw5A8 ILE 47 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.44 1bw5A8 ILE 47 HG13 0.01 0.02 -0.04 -0.04 1.21 1.16 1bw5A8 ILE 47 HG23 0.14 -0.00 -0.14 -0.04 0.93 0.88 1bw5A8 ILE 47 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.71 1bw5A8 ARG 48 H 0.11 0.47 -0.14 -0.55 8.46 8.35 1bw5A8 ARG 48 HA 0.15 0.00 0.31 -0.75 4.34 4.05 1bw5A8 ARG 48 HB2 0.08 0.09 0.13 -0.04 1.90 2.16 1bw5A8 ARG 48 HB3 0.08 -0.04 0.11 -0.04 1.80 1.91 1bw5A8 ARG 48 HG2 0.07 -0.01 0.01 -0.04 1.67 1.70 1bw5A8 ARG 48 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.65 1bw5A8 ARG 48 HD2 0.06 -0.00 -0.07 -0.04 3.22 3.16 1bw5A8 ARG 48 HD3 0.07 -0.01 -0.16 -0.04 3.22 3.08 1bw5A8 VAL 49 H 0.12 0.28 -0.07 -0.55 8.24 8.02 1bw5A8 VAL 49 HA 0.09 -0.00 0.38 -0.75 4.13 3.84 1bw5A8 VAL 49 HB 0.07 -0.00 0.11 -0.04 2.12 2.26 1bw5A8 VAL 49 HG13 0.12 0.03 -0.02 -0.04 0.97 1.05 1bw5A8 VAL 49 HG23 0.04 -0.02 0.00 -0.04 0.95 0.93 1bw5A8 TRP 50 H 0.32 0.47 -0.41 -0.55 7.97 7.80 1bw5A8 TRP 50 HA -0.04 -0.05 0.32 -0.75 4.62 4.10 1bw5A8 TRP 50 HB2 -0.01 0.10 0.08 -0.04 3.23 3.36 1bw5A8 TRP 50 HB3 0.02 0.10 0.19 -0.04 3.23 3.51 1bw5A8 TRP 50 HD1 -0.07 -0.05 -0.04 -0.04 7.22 7.02 1bw5A8 TRP 50 HE1 -0.12 -0.02 -0.07 -0.04 10.20 9.96 1bw5A8 TRP 50 HE3 -1.25 0.00 -0.07 -0.04 7.59 6.23 1bw5A8 TRP 50 HZ2 -0.22 0.01 -0.12 -0.04 7.44 7.07 1bw5A8 TRP 50 HZ3 -2.00 0.04 -0.05 -0.04 7.13 5.08 1bw5A8 TRP 50 HH2 -0.32 0.06 -0.15 -0.04 7.19 6.74 1bw5A8 PHE 51 H 0.66 0.38 -0.02 -0.55 8.34 8.80 1bw5A8 PHE 51 HA -0.16 0.01 0.33 -0.75 4.62 4.04 1bw5A8 PHE 51 HB2 0.20 0.11 0.14 -0.04 3.15 3.56 1bw5A8 PHE 51 HB3 0.12 0.02 -0.03 -0.04 3.06 3.12 1bw5A8 PHE 51 HD2 0.32 0.09 0.02 -0.04 7.28 7.68 1bw5A8 PHE 51 HE2 0.27 0.01 -0.04 -0.04 7.38 7.57 1bw5A8 PHE 51 HZ 0.28 0.01 -0.05 -0.04 7.32 7.51 1bw5A8 GLN 52 H 0.16 0.26 -0.38 -0.55 8.47 7.96 1bw5A8 GLN 52 HA 0.05 0.00 0.35 -0.75 4.36 4.00 1bw5A8 GLN 52 HB2 0.07 0.08 0.16 -0.04 2.15 2.43 1bw5A8 GLN 52 HB3 0.01 -0.08 0.19 -0.04 2.02 2.10 1bw5A8 GLN 52 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 1bw5A8 GLN 52 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 1bw5A8 GLN 52 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1bw5A8 GLN 52 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1bw5A8 ASN 53 H -0.07 0.35 0.06 -0.55 8.53 8.32 1bw5A8 ASN 53 HA -0.09 -0.03 0.37 -0.75 4.76 4.26 1bw5A8 ASN 53 HB2 -0.14 -0.02 0.01 -0.04 2.88 2.68 1bw5A8 ASN 53 HB3 -0.08 -0.04 0.12 -0.04 2.79 2.76 1bw5A8 ASN 53 HD21 -0.04 -0.12 0.03 -0.04 7.03 6.86 1bw5A8 ASN 53 HD22 -0.07 -0.13 -0.13 -0.04 7.74 7.38 1bw5A8 LYS 54 H -0.43 0.52 -0.26 -0.55 8.42 7.69 1bw5A8 LYS 54 HA -0.51 -0.07 0.31 -0.75 4.32 3.30 1bw5A8 LYS 54 HB2 -1.33 0.14 0.03 -0.04 1.87 0.68 1bw5A8 LYS 54 HB3 -0.63 0.15 0.12 -0.04 1.79 1.39 1bw5A8 LYS 54 HG2 -1.49 -0.03 -0.06 -0.04 1.46 -0.17 1bw5A8 LYS 54 HG3 -0.83 0.01 -0.07 -0.04 1.46 0.53 1bw5A8 LYS 54 HD2 -1.24 -0.02 -0.03 -0.04 1.69 0.37 1bw5A8 LYS 54 HD3 -1.01 -0.03 -0.06 -0.04 1.68 0.53 1bw5A8 LYS 54 HE2 -0.41 0.01 -0.03 -0.04 2.99 2.51 1bw5A8 LYS 54 HE3 -0.49 0.01 0.06 -0.04 2.99 2.53 1bw5A8 ARG 55 H -0.15 0.60 -0.18 -0.55 8.46 8.19 1bw5A8 ARG 55 HA 0.00 0.01 0.38 -0.75 4.34 3.98 1bw5A8 ARG 55 HB2 0.02 0.21 0.25 -0.04 1.90 2.33 1bw5A8 ARG 55 HB3 -0.00 -0.12 0.16 -0.04 1.80 1.80 1bw5A8 ARG 55 HG2 0.06 -0.00 0.04 -0.04 1.67 1.73 1bw5A8 ARG 55 HG3 0.10 0.01 0.06 -0.04 1.67 1.81 1bw5A8 ARG 55 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1bw5A8 ARG 55 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1bw5A8 CYS 56 H -0.06 0.24 0.02 -0.55 8.50 8.16 1bw5A8 CYS 56 HA -0.03 -0.01 0.33 -0.75 4.58 4.11 1bw5A8 CYS 56 HB2 -0.04 0.00 0.15 -0.04 2.97 3.04 1bw5A8 CYS 56 HB3 -0.05 0.01 -0.01 -0.04 2.97 2.88 1bw5A8 LYS 57 H -0.12 0.64 -0.32 -0.55 8.42 8.07 1bw5A8 LYS 57 HA -0.08 -0.06 0.42 -0.75 4.32 3.85 1bw5A8 LYS 57 HB2 -0.17 0.21 -0.00 -0.04 1.87 1.86 1bw5A8 LYS 57 HB3 -0.19 0.02 0.03 -0.04 1.79 1.62 1bw5A8 LYS 57 HG2 -0.09 -0.04 0.02 -0.04 1.46 1.31 1bw5A8 LYS 57 HG3 -0.13 -0.08 -0.05 -0.04 1.46 1.16 1bw5A8 LYS 57 HD2 -0.10 0.09 -0.19 -0.04 1.69 1.45 1bw5A8 LYS 57 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.55 1bw5A8 LYS 57 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1bw5A8 LYS 57 HE3 -0.11 -0.04 -0.05 -0.04 2.99 2.75 1bw5A8 ASP 58 H -0.15 0.70 -0.02 -0.55 8.40 8.39 1bw5A8 ASP 58 HA -0.08 -0.00 0.37 -0.75 4.63 4.16 1bw5A8 ASP 58 HB2 -0.05 -0.09 0.14 -0.04 2.71 2.67 1bw5A8 ASP 58 HB3 -0.23 -0.07 0.13 -0.04 2.70 2.49 1bw5A8 LYS 59 H -0.04 0.78 -0.03 -0.55 8.42 8.57 1bw5A8 LYS 59 HA -0.01 -0.04 0.38 -0.75 4.32 3.89 1bw5A8 LYS 59 HB2 -0.03 0.16 0.23 -0.04 1.87 2.19 1bw5A8 LYS 59 HB3 -0.02 -0.08 0.27 -0.04 1.79 1.92 1bw5A8 LYS 59 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 1bw5A8 LYS 59 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 1bw5A8 LYS 59 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 1bw5A8 LYS 59 HD3 -0.02 0.03 0.09 -0.04 1.68 1.74 1bw5A8 LYS 59 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.92 1bw5A8 LYS 59 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.95 1bw5A8 LYS 60 H 0.01 0.30 0.39 -0.55 8.42 8.55 1bw5A8 LYS 60 HA 0.02 -0.03 0.35 -0.75 4.32 3.91 1bw5A8 LYS 60 HB2 0.00 0.13 -0.56 -0.04 1.87 1.40 1bw5A8 LYS 60 HB3 0.00 -0.14 0.09 -0.04 1.79 1.70 1bw5A8 LYS 60 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1bw5A8 LYS 60 HG3 0.01 0.04 0.08 -0.04 1.46 1.56 1bw5A8 LYS 60 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1bw5A8 LYS 60 HD3 0.00 0.03 -0.16 -0.04 1.68 1.51 1bw5A8 LYS 60 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1bw5A8 LYS 60 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1bw5A8 ARG 61 H 0.01 0.02 0.01 -0.55 8.46 7.95 1bw5A8 ARG 61 HA 0.00 0.13 0.41 -0.75 4.34 4.13 1bw5A8 ARG 61 HB2 0.01 0.19 -0.52 -0.04 1.90 1.54 1bw5A8 ARG 61 HB3 0.02 -0.07 0.06 -0.04 1.80 1.77 1bw5A8 ARG 61 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 1bw5A8 ARG 61 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1bw5A8 ARG 61 HD2 -0.01 0.19 0.07 -0.04 3.22 3.42 1bw5A8 ARG 61 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1bw5A8 SER 62 H 0.00 0.13 0.02 -0.55 8.46 8.08 1bw5A8 SER 62 HA 0.01 0.22 0.84 -0.75 4.49 4.80 1bw5A8 SER 62 HB2 0.01 -0.06 0.19 -0.04 3.95 4.04 1bw5A8 SER 62 HB3 0.01 -0.04 0.00 -0.04 3.93 3.86 1bw5A8 ILE 63 H 0.00 0.06 0.12 -0.55 8.25 7.89 1bw5A8 ILE 63 HA 0.00 -0.00 0.39 -0.75 4.18 3.81 1bw5A8 ILE 63 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1bw5A8 ILE 63 HG12 0.00 0.03 0.07 -0.04 1.49 1.55 1bw5A8 ILE 63 HG13 0.00 -0.06 0.13 -0.04 1.21 1.25 1bw5A8 ILE 63 HG23 0.00 0.06 -0.07 -0.04 0.93 0.88 1bw5A8 ILE 63 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 1bw5A8 MET 64 H 0.00 0.04 0.19 -0.55 8.47 8.16 1bw5A8 MET 64 HA -0.00 0.08 0.54 -0.75 4.52 4.38 1bw5A8 MET 64 HB2 0.00 -0.07 0.16 -0.04 2.15 2.20 1bw5A8 MET 64 HB3 -0.00 0.14 -0.01 -0.04 2.03 2.12 1bw5A8 MET 64 HG2 -0.00 -0.01 0.07 -0.04 2.63 2.65 1bw5A8 MET 64 HG3 -0.00 0.08 0.01 -0.04 2.56 2.61 1bw5A8 MET 64 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 1bw5A8 MET 65 H -0.00 0.10 0.16 -0.55 8.47 8.18 1bw5A8 MET 65 HA -0.00 0.06 0.51 -0.75 4.52 4.34 1bw5A8 MET 65 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1bw5A8 MET 65 HB3 -0.00 0.03 0.09 -0.04 2.03 2.11 1bw5A8 MET 65 HG2 -0.00 0.01 0.10 -0.04 2.63 2.70 1bw5A8 MET 65 HG3 -0.00 0.05 -0.03 -0.04 2.56 2.54 1bw5A8 MET 65 HE3 -0.00 0.00 -0.08 -0.04 2.10 1.98 1bw5A8 LYS 66 H -0.00 0.09 0.06 -0.55 8.42 8.01 1bw5A8 LYS 66 HA -0.00 0.03 0.19 -0.75 4.32 3.78 1bw5A8 LYS 66 HB2 -0.00 -0.07 -0.31 -0.04 1.87 1.45 1bw5A8 LYS 66 HB3 -0.00 0.10 0.01 -0.04 1.79 1.86 1bw5A8 LYS 66 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1bw5A8 LYS 66 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1bw5A8 LYS 66 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1bw5A8 LYS 66 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1bw5A8 LYS 66 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1bw5A8 LYS 66 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95