============================================================================= 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 4.412 -3.280 -14.154 -99.200 -91.000 TYR 22 0.840 -2.390 7.094 -6.805 -99.200 -91.000 TRP 50 1.040 1.787 0.874 -2.480 -99.200 -91.000 TRP6 50 1.020 0.372 2.061 -4.004 -99.200 -91.000 PHE 51 1.000 -3.903 2.465 -3.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw5A25 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.96 1bw5A25 MET 1 HA 0.00 -0.05 0.12 -0.75 4.52 3.84 1bw5A25 MET 1 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 1bw5A25 MET 1 HB3 0.00 0.03 0.10 -0.04 2.03 2.13 1bw5A25 MET 1 HG2 0.00 0.01 -0.00 -0.04 2.63 2.59 1bw5A25 MET 1 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 1bw5A25 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1bw5A25 LYS 2 H 0.00 0.01 0.03 -0.55 8.42 7.91 1bw5A25 LYS 2 HA 0.00 -0.06 0.39 -0.75 4.32 3.89 1bw5A25 LYS 2 HB2 0.00 -0.08 -0.13 -0.04 1.87 1.61 1bw5A25 LYS 2 HB3 0.00 0.18 0.04 -0.04 1.79 1.97 1bw5A25 LYS 2 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1bw5A25 LYS 2 HG3 0.00 0.07 -0.01 -0.04 1.46 1.48 1bw5A25 LYS 2 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1bw5A25 LYS 2 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1bw5A25 LYS 2 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1bw5A25 LYS 2 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1bw5A25 THR 3 H 0.00 -0.01 0.02 -0.55 8.28 7.74 1bw5A25 THR 3 HA 0.00 0.03 0.25 -0.75 4.39 3.92 1bw5A25 THR 3 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1bw5A25 THR 3 HG23 0.00 0.00 -0.18 -0.04 1.22 1.01 1bw5A25 THR 4 H 0.00 0.05 0.12 -0.55 8.28 7.90 1bw5A25 THR 4 HA 0.00 0.08 0.42 -0.75 4.39 4.14 1bw5A25 THR 4 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1bw5A25 THR 4 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 1bw5A25 ARG 5 H 0.00 0.20 0.28 -0.55 8.46 8.39 1bw5A25 ARG 5 HA 0.01 0.09 0.68 -0.75 4.34 4.36 1bw5A25 ARG 5 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 1bw5A25 ARG 5 HB3 0.00 -0.02 0.03 -0.04 1.80 1.78 1bw5A25 ARG 5 HG2 0.00 0.18 -0.28 -0.04 1.67 1.53 1bw5A25 ARG 5 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 1bw5A25 ARG 5 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1bw5A25 ARG 5 HD3 0.00 0.02 -0.09 -0.04 3.22 3.12 1bw5A25 VAL 6 H 0.01 0.10 0.11 -0.55 8.24 7.91 1bw5A25 VAL 6 HA 0.01 0.04 0.41 -0.75 4.13 3.84 1bw5A25 VAL 6 HB 0.01 0.03 0.10 -0.04 2.12 2.22 1bw5A25 VAL 6 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 1bw5A25 VAL 6 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 1bw5A25 ARG 7 H 0.01 0.16 0.17 -0.55 8.46 8.25 1bw5A25 ARG 7 HA 0.01 0.12 0.82 -0.75 4.34 4.53 1bw5A25 ARG 7 HB2 0.01 -0.03 0.23 -0.04 1.90 2.07 1bw5A25 ARG 7 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 1bw5A25 ARG 7 HG2 0.01 0.09 -0.19 -0.04 1.67 1.53 1bw5A25 ARG 7 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1bw5A25 ARG 7 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1bw5A25 ARG 7 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1bw5A25 THR 8 H 0.02 0.17 0.08 -0.55 8.28 7.99 1bw5A25 THR 8 HA 0.03 0.10 0.52 -0.75 4.39 4.28 1bw5A25 THR 8 HB 0.04 -0.18 0.16 -0.04 4.32 4.30 1bw5A25 THR 8 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1bw5A25 VAL 9 H 0.03 0.06 0.11 -0.55 8.24 7.90 1bw5A25 VAL 9 HA 0.02 0.23 0.68 -0.75 4.13 4.30 1bw5A25 VAL 9 HB 0.01 0.00 0.18 -0.04 2.12 2.28 1bw5A25 VAL 9 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 1bw5A25 VAL 9 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.88 1bw5A25 LEU 10 H 0.04 0.07 0.04 -0.55 8.37 7.97 1bw5A25 LEU 10 HA 0.04 0.05 0.65 -0.75 4.35 4.33 1bw5A25 LEU 10 HB2 0.08 -0.07 0.15 -0.04 1.64 1.76 1bw5A25 LEU 10 HB3 0.10 0.07 -0.02 -0.04 1.64 1.75 1bw5A25 LEU 10 HG 0.22 0.06 -0.03 -0.04 1.64 1.85 1bw5A25 LEU 10 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 1bw5A25 LEU 10 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1bw5A25 ASN 11 H 0.04 0.05 0.21 -0.55 8.53 8.28 1bw5A25 ASN 11 HA 0.03 0.25 0.64 -0.75 4.76 4.92 1bw5A25 ASN 11 HB2 0.02 -0.09 0.17 -0.04 2.88 2.94 1bw5A25 ASN 11 HB3 0.02 0.19 -0.24 -0.04 2.79 2.72 1bw5A25 ASN 11 HD21 0.01 0.08 -0.01 -0.04 7.03 7.07 1bw5A25 ASN 11 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1bw5A25 GLU 12 H 0.02 0.23 0.13 -0.55 8.60 8.44 1bw5A25 GLU 12 HA 0.02 0.09 0.34 -0.75 4.29 3.99 1bw5A25 GLU 12 HB2 0.00 0.07 0.10 -0.04 2.09 2.21 1bw5A25 GLU 12 HB3 0.00 0.03 0.14 -0.04 1.99 2.13 1bw5A25 GLU 12 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1bw5A25 GLU 12 HG3 0.02 -0.20 0.02 -0.04 2.34 2.13 1bw5A25 LYS 13 H 0.03 -0.04 -0.57 -0.55 8.42 7.29 1bw5A25 LYS 13 HA 0.05 0.16 0.48 -0.75 4.32 4.26 1bw5A25 LYS 13 HB2 0.02 -0.09 0.16 -0.04 1.87 1.92 1bw5A25 LYS 13 HB3 0.02 0.10 0.08 -0.04 1.79 1.94 1bw5A25 LYS 13 HG2 0.02 0.07 0.01 -0.04 1.46 1.52 1bw5A25 LYS 13 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 1bw5A25 LYS 13 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1bw5A25 LYS 13 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1bw5A25 LYS 13 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1bw5A25 LYS 13 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1bw5A25 GLN 14 H 0.02 0.11 0.10 -0.55 8.47 8.15 1bw5A25 GLN 14 HA -0.02 0.09 0.39 -0.75 4.36 4.06 1bw5A25 GLN 14 HB2 -0.00 -0.11 0.19 -0.04 2.15 2.19 1bw5A25 GLN 14 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 1bw5A25 GLN 14 HG2 -0.03 0.05 0.08 -0.04 2.40 2.46 1bw5A25 GLN 14 HG3 -0.01 0.01 0.09 -0.04 2.39 2.43 1bw5A25 GLN 14 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.91 1bw5A25 GLN 14 HE22 0.00 0.13 0.06 -0.04 7.69 7.85 1bw5A25 LEU 15 H 0.04 0.29 -0.32 -0.55 8.37 7.83 1bw5A25 LEU 15 HA 0.09 -0.02 0.28 -0.75 4.35 3.95 1bw5A25 LEU 15 HB2 0.07 0.33 0.05 -0.04 1.64 2.05 1bw5A25 LEU 15 HB3 0.07 0.05 -0.07 -0.04 1.64 1.65 1bw5A25 LEU 15 HG 0.08 0.01 -0.11 -0.04 1.64 1.58 1bw5A25 LEU 15 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.01 1bw5A25 LEU 15 HD23 0.22 -0.02 -0.08 -0.04 0.89 0.96 1bw5A25 HIS 16 H 0.13 0.36 -0.34 -0.55 8.41 8.02 1bw5A25 HIS 16 HA 0.02 0.00 0.35 -0.75 4.63 4.24 1bw5A25 HIS 16 HB2 0.00 0.13 0.20 -0.04 3.26 3.55 1bw5A25 HIS 16 HB3 -0.01 0.03 0.13 -0.04 3.20 3.32 1bw5A25 HIS 16 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 1bw5A25 HIS 16 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1bw5A25 THR 17 H 0.01 0.25 -0.21 -0.55 8.28 7.79 1bw5A25 THR 17 HA -0.14 0.02 0.38 -0.75 4.39 3.90 1bw5A25 THR 17 HB -0.11 -0.04 0.12 -0.04 4.32 4.25 1bw5A25 THR 17 HG23 -0.09 -0.00 0.01 -0.04 1.22 1.10 1bw5A25 LEU 18 H -0.15 0.40 -0.01 -0.55 8.37 8.05 1bw5A25 LEU 18 HA -0.30 -0.05 0.36 -0.75 4.35 3.60 1bw5A25 LEU 18 HB2 -0.34 0.13 0.08 -0.04 1.64 1.47 1bw5A25 LEU 18 HB3 -1.54 -0.03 0.00 -0.04 1.64 0.03 1bw5A25 LEU 18 HG -0.37 -0.04 0.05 -0.04 1.64 1.25 1bw5A25 LEU 18 HD13 -0.47 0.02 -0.17 -0.04 0.93 0.27 1bw5A25 LEU 18 HD23 -0.94 -0.01 -0.03 -0.04 0.89 -0.12 1bw5A25 ARG 19 H 0.05 0.54 -0.45 -0.55 8.46 8.04 1bw5A25 ARG 19 HA 0.18 -0.05 0.31 -0.75 4.34 4.03 1bw5A25 ARG 19 HB2 0.17 0.11 0.16 -0.04 1.90 2.30 1bw5A25 ARG 19 HB3 0.18 0.04 0.07 -0.04 1.80 2.05 1bw5A25 ARG 19 HG2 0.11 -0.05 0.01 -0.04 1.67 1.70 1bw5A25 ARG 19 HG3 0.10 -0.03 -0.01 -0.04 1.67 1.68 1bw5A25 ARG 19 HD2 0.12 0.04 -0.29 -0.04 3.22 3.05 1bw5A25 ARG 19 HD3 0.12 -0.04 0.03 -0.04 3.22 3.28 1bw5A25 THR 20 H 0.05 0.46 -0.19 -0.55 8.28 8.06 1bw5A25 THR 20 HA 0.08 0.02 0.43 -0.75 4.39 4.17 1bw5A25 THR 20 HB 0.00 -0.02 -0.02 -0.04 4.32 4.24 1bw5A25 THR 20 HG23 0.02 -0.02 0.02 -0.04 1.22 1.21 1bw5A25 CYS 21 H 0.02 0.29 -0.15 -0.55 8.50 8.12 1bw5A25 CYS 21 HA 0.07 -0.00 0.33 -0.75 4.58 4.22 1bw5A25 CYS 21 HB2 -0.02 0.13 0.25 -0.04 2.97 3.29 1bw5A25 CYS 21 HB3 0.22 0.02 0.02 -0.04 2.97 3.19 1bw5A25 TYR 22 H 0.28 0.37 -0.04 -0.55 8.29 8.34 1bw5A25 TYR 22 HA 0.38 0.20 0.11 -0.75 4.56 4.50 1bw5A25 TYR 22 HB2 0.34 -0.04 0.06 -0.04 3.06 3.38 1bw5A25 TYR 22 HB3 0.22 0.06 0.04 -0.04 2.98 3.26 1bw5A25 TYR 22 HD2 0.21 0.00 -0.14 -0.04 7.15 7.18 1bw5A25 TYR 22 HE2 0.10 0.03 -0.04 -0.04 6.85 6.90 1bw5A25 ALA 23 H 0.28 0.35 -0.29 -0.55 8.40 8.19 1bw5A25 ALA 23 HA 0.14 -0.01 0.33 -0.75 4.34 4.04 1bw5A25 ALA 23 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 1bw5A25 ALA 24 H 0.08 0.45 -0.43 -0.55 8.40 7.95 1bw5A25 ALA 24 HA 0.01 0.09 0.81 -0.75 4.34 4.50 1bw5A25 ALA 24 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1bw5A25 ASN 25 H 0.02 0.37 -0.26 -0.55 8.53 8.11 1bw5A25 ASN 25 HA -0.03 0.03 0.53 -0.75 4.76 4.54 1bw5A25 ASN 25 HB2 0.03 0.03 -0.33 -0.04 2.88 2.57 1bw5A25 ASN 25 HB3 0.04 -0.15 0.09 -0.04 2.79 2.73 1bw5A25 ASN 25 HD21 -0.05 -0.12 -0.25 -0.04 7.03 6.57 1bw5A25 ASN 25 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.59 1bw5A25 PRO 26 HA -0.53 0.04 0.49 -0.51 4.44 3.93 1bw5A25 PRO 26 HB2 -0.20 -0.01 0.06 -0.04 2.28 2.08 1bw5A25 PRO 26 HB3 -0.67 0.07 0.09 -0.04 2.02 1.46 1bw5A25 PRO 26 HG2 -0.09 -0.02 -0.03 -0.04 2.03 1.85 1bw5A25 PRO 26 HG3 -0.14 0.05 0.01 -0.04 2.03 1.92 1bw5A25 PRO 26 HD2 -0.07 0.04 0.05 -0.04 3.68 3.66 1bw5A25 PRO 26 HD3 -0.12 0.26 -0.08 -0.04 3.65 3.67 1bw5A25 ARG 27 H -0.05 0.01 -0.66 -0.55 8.46 7.21 1bw5A25 ARG 27 HA -0.05 0.15 0.66 -0.75 4.34 4.34 1bw5A25 ARG 27 HB2 -0.02 0.04 -0.30 -0.04 1.90 1.59 1bw5A25 ARG 27 HB3 -0.04 -0.06 0.08 -0.04 1.80 1.75 1bw5A25 ARG 27 HG2 -0.04 0.07 0.05 -0.04 1.67 1.71 1bw5A25 ARG 27 HG3 -0.00 0.01 0.04 -0.04 1.67 1.67 1bw5A25 ARG 27 HD2 -0.03 -0.05 0.07 -0.04 3.22 3.17 1bw5A25 ARG 27 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.14 1bw5A25 PRO 28 HA -0.11 0.05 0.41 -0.51 4.44 4.27 1bw5A25 PRO 28 HB2 -0.23 -0.08 0.06 -0.04 2.28 2.00 1bw5A25 PRO 28 HB3 -0.14 0.06 0.09 -0.04 2.02 1.99 1bw5A25 PRO 28 HG2 -1.04 -0.01 -0.07 -0.04 2.03 0.87 1bw5A25 PRO 28 HG3 -0.77 0.08 -0.01 -0.04 2.03 1.29 1bw5A25 PRO 28 HD2 -0.60 0.14 -0.08 -0.04 3.68 3.10 1bw5A25 PRO 28 HD3 -0.15 0.46 -0.14 -0.04 3.65 3.78 1bw5A25 ASP 29 H -0.10 0.01 0.18 -0.55 8.40 7.94 1bw5A25 ASP 29 HA -0.08 0.21 0.46 -0.75 4.63 4.47 1bw5A25 ASP 29 HB2 -0.06 0.12 -0.38 -0.04 2.71 2.35 1bw5A25 ASP 29 HB3 -0.04 -0.15 0.14 -0.04 2.70 2.60 1bw5A25 ALA 30 H -0.03 0.26 0.14 -0.55 8.40 8.21 1bw5A25 ALA 30 HA -0.02 0.05 0.34 -0.75 4.34 3.95 1bw5A25 ALA 30 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1bw5A25 LEU 31 H -0.04 -0.03 -0.70 -0.55 8.37 7.06 1bw5A25 LEU 31 HA -0.02 0.11 0.37 -0.75 4.35 4.06 1bw5A25 LEU 31 HB2 -0.04 -0.11 0.14 -0.04 1.64 1.59 1bw5A25 LEU 31 HB3 -0.03 0.09 0.08 -0.04 1.64 1.75 1bw5A25 LEU 31 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 1bw5A25 LEU 31 HD13 -0.03 0.02 0.01 -0.04 0.93 0.90 1bw5A25 LEU 31 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 1bw5A25 MET 32 H -0.04 0.07 0.09 -0.55 8.47 8.04 1bw5A25 MET 32 HA -0.02 0.06 0.41 -0.75 4.52 4.22 1bw5A25 MET 32 HB2 -0.05 -0.05 0.14 -0.04 2.15 2.15 1bw5A25 MET 32 HB3 -0.03 0.03 0.03 -0.04 2.03 2.02 1bw5A25 MET 32 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 1bw5A25 MET 32 HG3 -0.03 -0.01 0.09 -0.04 2.56 2.56 1bw5A25 MET 32 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1bw5A25 LYS 33 H -0.04 0.43 -0.35 -0.55 8.42 7.90 1bw5A25 LYS 33 HA -0.02 -0.01 0.24 -0.75 4.32 3.78 1bw5A25 LYS 33 HB2 -0.03 0.14 -0.05 -0.04 1.87 1.89 1bw5A25 LYS 33 HB3 -0.02 0.03 -0.10 -0.04 1.79 1.66 1bw5A25 LYS 33 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1bw5A25 LYS 33 HG3 -0.04 0.01 -0.19 -0.04 1.46 1.20 1bw5A25 LYS 33 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1bw5A25 LYS 33 HD3 0.00 -0.00 -0.09 -0.04 1.68 1.55 1bw5A25 LYS 33 HE2 -0.02 0.04 -0.14 -0.04 2.99 2.82 1bw5A25 LYS 33 HE3 -0.03 -0.09 -0.51 -0.04 2.99 2.32 1bw5A25 GLU 34 H -0.02 0.42 -0.26 -0.55 8.60 8.20 1bw5A25 GLU 34 HA -0.01 0.02 0.41 -0.75 4.29 3.96 1bw5A25 GLU 34 HB2 -0.01 0.23 0.22 -0.04 2.09 2.48 1bw5A25 GLU 34 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.95 1bw5A25 GLU 34 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1bw5A25 GLU 34 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 1bw5A25 GLN 35 H -0.02 0.23 -0.05 -0.55 8.47 8.08 1bw5A25 GLN 35 HA -0.02 0.03 0.39 -0.75 4.36 4.01 1bw5A25 GLN 35 HB2 -0.02 0.03 0.19 -0.04 2.15 2.32 1bw5A25 GLN 35 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.95 1bw5A25 GLN 35 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 1bw5A25 GLN 35 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1bw5A25 GLN 35 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1bw5A25 GLN 35 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1bw5A25 LEU 36 H -0.02 0.75 -0.09 -0.55 8.37 8.46 1bw5A25 LEU 36 HA -0.03 -0.04 0.33 -0.75 4.35 3.86 1bw5A25 LEU 36 HB2 -0.02 0.23 0.04 -0.04 1.64 1.85 1bw5A25 LEU 36 HB3 -0.03 -0.03 -0.09 -0.04 1.64 1.44 1bw5A25 LEU 36 HG -0.02 -0.03 -0.09 -0.04 1.64 1.47 1bw5A25 LEU 36 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1bw5A25 LEU 36 HD23 -0.02 0.06 -0.00 -0.04 0.89 0.89 1bw5A25 VAL 37 H -0.02 0.50 -0.24 -0.55 8.24 7.93 1bw5A25 VAL 37 HA -0.01 0.02 0.32 -0.75 4.13 3.71 1bw5A25 VAL 37 HB -0.01 0.17 0.19 -0.04 2.12 2.43 1bw5A25 VAL 37 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 1bw5A25 VAL 37 HG23 -0.00 -0.04 0.01 -0.04 0.95 0.88 1bw5A25 GLU 38 H -0.01 0.37 -0.14 -0.55 8.60 8.27 1bw5A25 GLU 38 HA -0.01 -0.00 0.37 -0.75 4.29 3.89 1bw5A25 GLU 38 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 1bw5A25 GLU 38 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1bw5A25 GLU 38 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.33 1bw5A25 GLU 38 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1bw5A25 MET 39 H -0.02 0.47 -0.18 -0.55 8.47 8.19 1bw5A25 MET 39 HA -0.02 0.01 0.42 -0.75 4.52 4.17 1bw5A25 MET 39 HB2 -0.03 0.11 0.21 -0.04 2.15 2.40 1bw5A25 MET 39 HB3 -0.04 -0.05 0.01 -0.04 2.03 1.90 1bw5A25 MET 39 HG2 -0.02 -0.00 0.03 -0.04 2.63 2.59 1bw5A25 MET 39 HG3 -0.03 0.03 -0.03 -0.04 2.56 2.50 1bw5A25 MET 39 HE3 -0.03 -0.00 -0.03 -0.04 2.10 2.00 1bw5A25 THR 40 H -0.03 0.43 0.04 -0.55 8.28 8.17 1bw5A25 THR 40 HA -0.02 0.15 0.73 -0.75 4.39 4.49 1bw5A25 THR 40 HB -0.05 -0.04 0.07 -0.04 4.32 4.26 1bw5A25 THR 40 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 1bw5A25 GLY 41 H -0.02 0.35 -0.36 -0.55 8.43 7.85 1bw5A25 GLY 41 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 1bw5A25 GLY 41 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 1bw5A25 LEU 42 H -0.01 -0.04 -0.65 -0.55 8.37 7.13 1bw5A25 LEU 42 HA 0.00 0.08 0.58 -0.75 4.35 4.26 1bw5A25 LEU 42 HB2 -0.00 -0.07 0.06 -0.04 1.64 1.58 1bw5A25 LEU 42 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.58 1bw5A25 LEU 42 HG 0.01 0.16 -0.22 -0.04 1.64 1.54 1bw5A25 LEU 42 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1bw5A25 LEU 42 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 1bw5A25 SER 43 H 0.01 0.04 0.15 -0.55 8.46 8.11 1bw5A25 SER 43 HA 0.01 0.19 0.42 -0.75 4.49 4.36 1bw5A25 SER 43 HB2 0.02 -0.23 0.06 -0.04 3.95 3.75 1bw5A25 SER 43 HB3 0.01 0.08 0.16 -0.04 3.93 4.15 1bw5A25 PRO 44 HA 0.02 0.15 0.44 -0.51 4.44 4.55 1bw5A25 PRO 44 HB2 0.02 0.02 -0.02 -0.04 2.28 2.27 1bw5A25 PRO 44 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1bw5A25 PRO 44 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 1bw5A25 PRO 44 HG3 0.01 0.10 0.06 -0.04 2.03 2.17 1bw5A25 PRO 44 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 1bw5A25 PRO 44 HD3 0.01 0.24 0.20 -0.04 3.65 4.05 1bw5A25 ARG 45 H 0.03 0.14 -0.21 -0.55 8.46 7.86 1bw5A25 ARG 45 HA 0.04 0.09 0.34 -0.75 4.34 4.06 1bw5A25 ARG 45 HB2 0.03 -0.04 0.09 -0.04 1.90 1.93 1bw5A25 ARG 45 HB3 0.04 0.05 -0.06 -0.04 1.80 1.79 1bw5A25 ARG 45 HG2 0.03 0.04 0.01 -0.04 1.67 1.70 1bw5A25 ARG 45 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1bw5A25 ARG 45 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1bw5A25 ARG 45 HD3 0.02 0.05 0.01 -0.04 3.22 3.25 1bw5A25 VAL 46 H 0.05 0.12 -0.24 -0.55 8.24 7.62 1bw5A25 VAL 46 HA 0.10 0.04 0.31 -0.75 4.13 3.83 1bw5A25 VAL 46 HB 0.05 0.08 0.01 -0.04 2.12 2.22 1bw5A25 VAL 46 HG13 0.09 0.01 -0.20 -0.04 0.97 0.83 1bw5A25 VAL 46 HG23 0.06 -0.01 0.01 -0.04 0.95 0.97 1bw5A25 ILE 47 H 0.07 0.15 -0.48 -0.55 8.25 7.44 1bw5A25 ILE 47 HA 0.13 0.00 0.28 -0.75 4.18 3.84 1bw5A25 ILE 47 HB 0.06 0.16 0.16 -0.04 1.89 2.23 1bw5A25 ILE 47 HG12 0.02 0.06 -0.04 -0.04 1.49 1.50 1bw5A25 ILE 47 HG13 0.02 0.03 -0.06 -0.04 1.21 1.16 1bw5A25 ILE 47 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.80 1bw5A25 ILE 47 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1bw5A25 ARG 48 H 0.11 0.43 -0.11 -0.55 8.46 8.34 1bw5A25 ARG 48 HA 0.15 0.02 0.34 -0.75 4.34 4.10 1bw5A25 ARG 48 HB2 0.07 0.07 0.14 -0.04 1.90 2.14 1bw5A25 ARG 48 HB3 0.09 -0.03 0.10 -0.04 1.80 1.92 1bw5A25 ARG 48 HG2 0.07 -0.00 0.02 -0.04 1.67 1.72 1bw5A25 ARG 48 HG3 0.05 -0.01 -0.00 -0.04 1.67 1.66 1bw5A25 ARG 48 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.17 1bw5A25 ARG 48 HD3 0.08 0.00 -0.29 -0.04 3.22 2.97 1bw5A25 VAL 49 H 0.12 0.32 -0.05 -0.55 8.24 8.09 1bw5A25 VAL 49 HA 0.09 0.01 0.36 -0.75 4.13 3.84 1bw5A25 VAL 49 HB 0.07 0.02 0.11 -0.04 2.12 2.27 1bw5A25 VAL 49 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 1bw5A25 VAL 49 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 1bw5A25 TRP 50 H 0.33 0.50 -0.41 -0.55 7.97 7.84 1bw5A25 TRP 50 HA -0.02 -0.05 0.34 -0.75 4.62 4.13 1bw5A25 TRP 50 HB2 0.02 0.07 0.09 -0.04 3.23 3.36 1bw5A25 TRP 50 HB3 0.08 0.12 0.17 -0.04 3.23 3.56 1bw5A25 TRP 50 HD1 -0.05 -0.06 -0.04 -0.04 7.22 7.03 1bw5A25 TRP 50 HE1 -0.10 -0.03 -0.07 -0.04 10.20 9.96 1bw5A25 TRP 50 HE3 -1.20 0.03 -0.15 -0.04 7.59 6.23 1bw5A25 TRP 50 HZ2 -0.20 0.01 -0.14 -0.04 7.44 7.07 1bw5A25 TRP 50 HZ3 -1.93 0.05 -0.03 -0.04 7.13 5.18 1bw5A25 TRP 50 HH2 -0.34 0.05 -0.10 -0.04 7.19 6.76 1bw5A25 PHE 51 H 0.82 0.35 -0.03 -0.55 8.34 8.93 1bw5A25 PHE 51 HA 0.11 -0.01 0.37 -0.75 4.62 4.33 1bw5A25 PHE 51 HB2 0.25 0.10 0.16 -0.04 3.15 3.62 1bw5A25 PHE 51 HB3 0.21 0.05 -0.00 -0.04 3.06 3.28 1bw5A25 PHE 51 HD2 0.42 0.14 0.05 -0.04 7.28 7.85 1bw5A25 PHE 51 HE2 0.16 0.05 0.00 -0.04 7.38 7.55 1bw5A25 PHE 51 HZ 0.08 -0.05 -0.04 -0.04 7.32 7.27 1bw5A25 GLN 52 H 0.21 0.30 -0.29 -0.55 8.47 8.15 1bw5A25 GLN 52 HA 0.07 0.01 0.35 -0.75 4.36 4.03 1bw5A25 GLN 52 HB2 0.09 0.07 0.15 -0.04 2.15 2.42 1bw5A25 GLN 52 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 1bw5A25 GLN 52 HG2 0.04 0.01 0.05 -0.04 2.40 2.46 1bw5A25 GLN 52 HG3 0.05 -0.02 0.01 -0.04 2.39 2.39 1bw5A25 GLN 52 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1bw5A25 GLN 52 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1bw5A25 ASN 53 H -0.09 0.54 -0.00 -0.55 8.53 8.42 1bw5A25 ASN 53 HA -0.11 -0.02 0.41 -0.75 4.76 4.29 1bw5A25 ASN 53 HB2 -0.18 0.16 0.19 -0.04 2.88 3.01 1bw5A25 ASN 53 HB3 -0.28 -0.02 -0.01 -0.04 2.79 2.43 1bw5A25 ASN 53 HD21 -0.05 0.03 0.04 -0.04 7.03 7.01 1bw5A25 ASN 53 HD22 -0.05 -0.03 0.01 -0.04 7.74 7.63 1bw5A25 LYS 54 H -0.52 0.53 -0.15 -0.55 8.42 7.73 1bw5A25 LYS 54 HA -0.53 -0.10 0.34 -0.75 4.32 3.28 1bw5A25 LYS 54 HB2 -1.39 -0.01 0.09 -0.04 1.87 0.52 1bw5A25 LYS 54 HB3 -0.49 0.24 0.17 -0.04 1.79 1.67 1bw5A25 LYS 54 HG2 -1.37 -0.01 -0.04 -0.04 1.46 -0.00 1bw5A25 LYS 54 HG3 -0.78 0.02 -0.23 -0.04 1.46 0.43 1bw5A25 LYS 54 HD2 -0.54 -0.08 0.03 -0.04 1.69 1.06 1bw5A25 LYS 54 HD3 -0.93 -0.02 -0.01 -0.04 1.68 0.68 1bw5A25 LYS 54 HE2 -0.74 0.02 -0.06 -0.04 2.99 2.17 1bw5A25 LYS 54 HE3 -0.57 0.00 -0.06 -0.04 2.99 2.32 1bw5A25 ARG 55 H -0.12 0.49 -0.22 -0.55 8.46 8.06 1bw5A25 ARG 55 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1bw5A25 ARG 55 HB2 0.01 0.20 0.21 -0.04 1.90 2.28 1bw5A25 ARG 55 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 1bw5A25 ARG 55 HG2 0.11 -0.02 0.09 -0.04 1.67 1.81 1bw5A25 ARG 55 HG3 0.07 -0.04 0.06 -0.04 1.67 1.71 1bw5A25 ARG 55 HD2 0.02 0.08 0.01 -0.04 3.22 3.29 1bw5A25 ARG 55 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 1bw5A25 CYS 56 H -0.10 0.40 -0.35 -0.55 8.50 7.90 1bw5A25 CYS 56 HA -0.05 -0.02 0.41 -0.75 4.58 4.17 1bw5A25 CYS 56 HB2 -0.08 0.02 0.21 -0.04 2.97 3.08 1bw5A25 CYS 56 HB3 -0.10 -0.11 0.18 -0.04 2.97 2.90 1bw5A25 LYS 57 H -0.15 0.20 0.04 -0.55 8.42 7.95 1bw5A25 LYS 57 HA -0.09 -0.05 0.37 -0.75 4.32 3.79 1bw5A25 LYS 57 HB2 -0.16 -0.06 0.10 -0.04 1.87 1.71 1bw5A25 LYS 57 HB3 -0.22 0.05 0.10 -0.04 1.79 1.69 1bw5A25 LYS 57 HG2 -0.14 -0.03 -0.07 -0.04 1.46 1.18 1bw5A25 LYS 57 HG3 -0.09 -0.03 0.00 -0.04 1.46 1.30 1bw5A25 LYS 57 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 1bw5A25 LYS 57 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 1bw5A25 LYS 57 HE2 -0.06 0.01 0.04 -0.04 2.99 2.94 1bw5A25 LYS 57 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.88 1bw5A25 ASP 58 H -0.17 0.77 -0.16 -0.55 8.40 8.29 1bw5A25 ASP 58 HA -0.08 -0.15 0.33 -0.75 4.63 3.97 1bw5A25 ASP 58 HB2 -0.20 0.15 -0.06 -0.04 2.71 2.55 1bw5A25 ASP 58 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1bw5A25 LYS 59 H -0.01 -0.01 0.05 -0.55 8.42 7.89 1bw5A25 LYS 59 HA 0.01 0.07 0.46 -0.75 4.32 4.11 1bw5A25 LYS 59 HB2 -0.02 0.39 -0.62 -0.04 1.87 1.58 1bw5A25 LYS 59 HB3 -0.01 -0.25 0.09 -0.04 1.79 1.57 1bw5A25 LYS 59 HG2 -0.00 -0.10 -0.02 -0.04 1.46 1.29 1bw5A25 LYS 59 HG3 -0.00 0.06 0.15 -0.04 1.46 1.62 1bw5A25 LYS 59 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 1bw5A25 LYS 59 HD3 -0.01 -0.11 0.00 -0.04 1.68 1.53 1bw5A25 LYS 59 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.92 1bw5A25 LYS 59 HE3 -0.01 0.23 0.07 -0.04 2.99 3.24 1bw5A25 LYS 60 H -0.01 0.14 0.18 -0.55 8.42 8.18 1bw5A25 LYS 60 HA 0.00 0.26 0.95 -0.75 4.32 4.79 1bw5A25 LYS 60 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.96 1bw5A25 LYS 60 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.75 1bw5A25 LYS 60 HG2 -0.00 -0.03 -0.33 -0.04 1.46 1.06 1bw5A25 LYS 60 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 1bw5A25 LYS 60 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1bw5A25 LYS 60 HD3 0.00 0.14 0.01 -0.04 1.68 1.79 1bw5A25 LYS 60 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1bw5A25 LYS 60 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1bw5A25 ARG 61 H -0.01 0.10 0.19 -0.55 8.46 8.19 1bw5A25 ARG 61 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1bw5A25 ARG 61 HB2 0.00 -0.03 -0.70 -0.04 1.90 1.14 1bw5A25 ARG 61 HB3 0.01 0.04 0.16 -0.04 1.80 1.97 1bw5A25 ARG 61 HG2 -0.02 -0.01 0.08 -0.04 1.67 1.68 1bw5A25 ARG 61 HG3 -0.03 -0.03 -0.05 -0.04 1.67 1.53 1bw5A25 ARG 61 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1bw5A25 ARG 61 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 1bw5A25 SER 62 H -0.00 -0.09 -0.56 -0.55 8.46 7.26 1bw5A25 SER 62 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1bw5A25 SER 62 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 1bw5A25 SER 62 HB3 0.00 -0.06 0.14 -0.04 3.93 3.97 1bw5A25 ILE 63 H -0.00 0.12 0.13 -0.55 8.25 7.95 1bw5A25 ILE 63 HA -0.01 0.14 0.67 -0.75 4.18 4.22 1bw5A25 ILE 63 HB -0.00 -0.00 0.12 -0.04 1.89 1.96 1bw5A25 ILE 63 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 1bw5A25 ILE 63 HG13 -0.00 0.02 0.00 -0.04 1.21 1.18 1bw5A25 ILE 63 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1bw5A25 ILE 63 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 1bw5A25 MET 64 H -0.01 0.20 0.04 -0.55 8.47 8.16 1bw5A25 MET 64 HA -0.00 0.17 0.76 -0.75 4.52 4.69 1bw5A25 MET 64 HB2 -0.01 0.03 -0.20 -0.04 2.15 1.94 1bw5A25 MET 64 HB3 -0.01 -0.04 0.16 -0.04 2.03 2.11 1bw5A25 MET 64 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.56 1bw5A25 MET 64 HG3 -0.00 0.11 0.02 -0.04 2.56 2.64 1bw5A25 MET 64 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.01 1bw5A25 MET 65 H -0.00 0.22 -0.03 -0.55 8.47 8.11 1bw5A25 MET 65 HA -0.00 0.15 0.59 -0.75 4.52 4.50 1bw5A25 MET 65 HB2 -0.00 0.01 0.12 -0.04 2.15 2.23 1bw5A25 MET 65 HB3 -0.00 0.02 0.22 -0.04 2.03 2.23 1bw5A25 MET 65 HG2 -0.00 0.04 0.00 -0.04 2.63 2.63 1bw5A25 MET 65 HG3 -0.00 -0.03 -0.05 -0.04 2.56 2.44 1bw5A25 MET 65 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 1bw5A25 LYS 66 H -0.01 0.29 -0.72 -0.55 8.42 7.43 1bw5A25 LYS 66 HA -0.00 0.04 0.11 -0.75 4.32 3.72 1bw5A25 LYS 66 HB2 -0.00 0.17 -0.46 -0.04 1.87 1.54 1bw5A25 LYS 66 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 1bw5A25 LYS 66 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.41 1bw5A25 LYS 66 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.33 1bw5A25 LYS 66 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.58 1bw5A25 LYS 66 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1bw5A25 LYS 66 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1bw5A25 LYS 66 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93