============================================================================= 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 4.862 -2.302 -13.978 -99.200 -91.000 TYR 22 0.840 -2.644 7.004 -7.570 -99.200 -91.000 TRP 50 1.040 1.773 0.553 -2.278 -99.200 -91.000 TRP6 50 1.020 0.306 1.126 -4.083 -99.200 -91.000 PHE 51 1.000 -3.955 2.304 -3.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw5A40 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.96 1bw5A40 MET 1 HA 0.00 -0.09 0.20 -0.75 4.52 3.88 1bw5A40 MET 1 HB2 0.00 0.00 -0.04 -0.04 2.15 2.07 1bw5A40 MET 1 HB3 0.00 -0.02 -0.08 -0.04 2.03 1.89 1bw5A40 MET 1 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 1bw5A40 MET 1 HG3 0.00 0.00 0.00 -0.04 2.56 2.53 1bw5A40 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1bw5A40 LYS 2 H 0.00 0.03 0.11 -0.55 8.42 8.01 1bw5A40 LYS 2 HA 0.00 0.24 0.86 -0.75 4.32 4.67 1bw5A40 LYS 2 HB2 0.00 -0.04 -0.04 -0.04 1.87 1.76 1bw5A40 LYS 2 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 1bw5A40 LYS 2 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1bw5A40 LYS 2 HG3 0.00 0.02 0.14 -0.04 1.46 1.58 1bw5A40 LYS 2 HD2 0.00 0.04 -0.01 -0.04 1.69 1.69 1bw5A40 LYS 2 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 1bw5A40 LYS 2 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1bw5A40 LYS 2 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1bw5A40 THR 3 H 0.00 -0.05 0.06 -0.55 8.28 7.74 1bw5A40 THR 3 HA 0.00 0.18 0.87 -0.75 4.39 4.68 1bw5A40 THR 3 HB 0.00 0.10 0.06 -0.04 4.32 4.44 1bw5A40 THR 3 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1bw5A40 THR 4 H 0.01 0.17 0.02 -0.55 8.28 7.93 1bw5A40 THR 4 HA 0.01 0.05 0.37 -0.75 4.39 4.07 1bw5A40 THR 4 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1bw5A40 THR 4 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 1bw5A40 ARG 5 H 0.01 0.10 0.13 -0.55 8.46 8.14 1bw5A40 ARG 5 HA 0.01 0.17 0.71 -0.75 4.34 4.47 1bw5A40 ARG 5 HB2 0.01 -0.00 0.06 -0.04 1.90 1.92 1bw5A40 ARG 5 HB3 0.01 0.00 -0.09 -0.04 1.80 1.68 1bw5A40 ARG 5 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 1bw5A40 ARG 5 HG3 0.01 0.00 0.08 -0.04 1.67 1.71 1bw5A40 ARG 5 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1bw5A40 ARG 5 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1bw5A40 VAL 6 H 0.01 0.17 0.10 -0.55 8.24 7.96 1bw5A40 VAL 6 HA 0.01 0.05 0.46 -0.75 4.13 3.90 1bw5A40 VAL 6 HB 0.01 0.03 0.24 -0.04 2.12 2.35 1bw5A40 VAL 6 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1bw5A40 VAL 6 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1bw5A40 ARG 7 H 0.02 0.27 0.20 -0.55 8.46 8.39 1bw5A40 ARG 7 HA 0.01 0.19 0.65 -0.75 4.34 4.43 1bw5A40 ARG 7 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 1bw5A40 ARG 7 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 1bw5A40 ARG 7 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 1bw5A40 ARG 7 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.55 1bw5A40 ARG 7 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1bw5A40 ARG 7 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1bw5A40 THR 8 H 0.02 0.08 -0.53 -0.55 8.28 7.30 1bw5A40 THR 8 HA 0.02 0.08 0.57 -0.75 4.39 4.31 1bw5A40 THR 8 HB 0.04 -0.08 0.03 -0.04 4.32 4.26 1bw5A40 THR 8 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 1bw5A40 VAL 9 H 0.02 0.10 0.09 -0.55 8.24 7.90 1bw5A40 VAL 9 HA 0.01 0.24 0.72 -0.75 4.13 4.34 1bw5A40 VAL 9 HB -0.00 -0.01 0.18 -0.04 2.12 2.24 1bw5A40 VAL 9 HG13 0.00 0.04 -0.19 -0.04 0.97 0.78 1bw5A40 VAL 9 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1bw5A40 LEU 10 H 0.02 0.09 -0.09 -0.55 8.37 7.85 1bw5A40 LEU 10 HA -0.00 0.06 0.56 -0.75 4.35 4.21 1bw5A40 LEU 10 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 1bw5A40 LEU 10 HB3 0.07 0.07 0.03 -0.04 1.64 1.77 1bw5A40 LEU 10 HG 0.10 0.05 -0.03 -0.04 1.64 1.72 1bw5A40 LEU 10 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 1bw5A40 LEU 10 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.69 1bw5A40 ASN 11 H 0.00 0.18 0.23 -0.55 8.53 8.40 1bw5A40 ASN 11 HA 0.01 0.22 0.64 -0.75 4.76 4.88 1bw5A40 ASN 11 HB2 0.00 -0.14 0.11 -0.04 2.88 2.81 1bw5A40 ASN 11 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 1bw5A40 ASN 11 HD21 -0.00 -0.09 0.12 -0.04 7.03 7.02 1bw5A40 ASN 11 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 1bw5A40 GLU 12 H 0.01 0.21 0.13 -0.55 8.60 8.40 1bw5A40 GLU 12 HA 0.01 0.10 0.31 -0.75 4.29 3.95 1bw5A40 GLU 12 HB2 -0.00 0.02 0.17 -0.04 2.09 2.23 1bw5A40 GLU 12 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 1bw5A40 GLU 12 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 1bw5A40 GLU 12 HG3 -0.01 0.03 0.07 -0.04 2.34 2.38 1bw5A40 LYS 13 H 0.01 -0.02 -0.46 -0.55 8.42 7.40 1bw5A40 LYS 13 HA 0.04 0.13 0.46 -0.75 4.32 4.20 1bw5A40 LYS 13 HB2 0.01 -0.11 0.14 -0.04 1.87 1.87 1bw5A40 LYS 13 HB3 0.02 0.09 0.03 -0.04 1.79 1.88 1bw5A40 LYS 13 HG2 0.01 -0.09 -0.04 -0.04 1.46 1.29 1bw5A40 LYS 13 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1bw5A40 LYS 13 HD2 0.01 0.03 0.00 -0.04 1.69 1.70 1bw5A40 LYS 13 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 1bw5A40 LYS 13 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1bw5A40 LYS 13 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1bw5A40 GLN 14 H 0.00 0.05 0.05 -0.55 8.47 8.03 1bw5A40 GLN 14 HA -0.03 0.07 0.37 -0.75 4.36 4.02 1bw5A40 GLN 14 HB2 -0.02 -0.14 0.24 -0.04 2.15 2.19 1bw5A40 GLN 14 HB3 -0.07 0.01 0.00 -0.04 2.02 1.92 1bw5A40 GLN 14 HG2 -0.02 -0.03 0.13 -0.04 2.40 2.43 1bw5A40 GLN 14 HG3 -0.03 0.07 0.10 -0.04 2.39 2.48 1bw5A40 GLN 14 HE21 -0.04 0.09 0.08 -0.04 6.97 7.06 1bw5A40 GLN 14 HE22 -0.03 0.00 0.06 -0.04 7.69 7.68 1bw5A40 LEU 15 H 0.02 0.51 -0.43 -0.55 8.37 7.91 1bw5A40 LEU 15 HA 0.03 -0.04 0.26 -0.75 4.35 3.85 1bw5A40 LEU 15 HB2 0.05 0.20 -0.13 -0.04 1.64 1.72 1bw5A40 LEU 15 HB3 0.07 0.07 -0.11 -0.04 1.64 1.63 1bw5A40 LEU 15 HG 0.08 0.02 -0.12 -0.04 1.64 1.58 1bw5A40 LEU 15 HD13 0.24 -0.01 -0.06 -0.04 0.93 1.06 1bw5A40 LEU 15 HD23 0.11 -0.00 -0.18 -0.04 0.89 0.77 1bw5A40 HIS 16 H 0.12 0.41 -0.24 -0.55 8.41 8.16 1bw5A40 HIS 16 HA 0.02 -0.01 0.33 -0.75 4.63 4.22 1bw5A40 HIS 16 HB2 0.00 0.09 0.20 -0.04 3.26 3.51 1bw5A40 HIS 16 HB3 -0.01 0.05 0.07 -0.04 3.20 3.27 1bw5A40 HIS 16 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 1bw5A40 HIS 16 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 1bw5A40 THR 17 H -0.00 0.34 -0.39 -0.55 8.28 7.67 1bw5A40 THR 17 HA -0.14 0.02 0.36 -0.75 4.39 3.88 1bw5A40 THR 17 HB -0.15 -0.09 0.19 -0.04 4.32 4.22 1bw5A40 THR 17 HG23 -0.10 -0.01 -0.04 -0.04 1.22 1.03 1bw5A40 LEU 18 H -0.25 0.28 0.01 -0.55 8.37 7.87 1bw5A40 LEU 18 HA -0.30 -0.03 0.34 -0.75 4.35 3.61 1bw5A40 LEU 18 HB2 -0.67 0.12 0.07 -0.04 1.64 1.11 1bw5A40 LEU 18 HB3 -2.53 -0.02 0.02 -0.04 1.64 -0.94 1bw5A40 LEU 18 HG -0.53 -0.02 0.08 -0.04 1.64 1.13 1bw5A40 LEU 18 HD13 -1.24 -0.00 -0.04 -0.04 0.93 -0.40 1bw5A40 LEU 18 HD23 -0.78 -0.01 -0.02 -0.04 0.89 0.05 1bw5A40 ARG 19 H 0.07 0.43 -0.49 -0.55 8.46 7.92 1bw5A40 ARG 19 HA 0.25 -0.03 0.31 -0.75 4.34 4.11 1bw5A40 ARG 19 HB2 0.20 0.08 0.10 -0.04 1.90 2.25 1bw5A40 ARG 19 HB3 0.18 0.06 0.02 -0.04 1.80 2.02 1bw5A40 ARG 19 HG2 0.13 -0.03 0.03 -0.04 1.67 1.76 1bw5A40 ARG 19 HG3 0.14 -0.03 -0.04 -0.04 1.67 1.71 1bw5A40 ARG 19 HD2 0.18 -0.03 -0.03 -0.04 3.22 3.30 1bw5A40 ARG 19 HD3 0.18 0.02 -0.09 -0.04 3.22 3.29 1bw5A40 THR 20 H 0.01 0.55 -0.19 -0.55 8.28 8.10 1bw5A40 THR 20 HA 0.06 0.00 0.40 -0.75 4.39 4.10 1bw5A40 THR 20 HB -0.05 0.14 0.13 -0.04 4.32 4.50 1bw5A40 THR 20 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1bw5A40 CYS 21 H 0.07 0.34 -0.23 -0.55 8.50 8.13 1bw5A40 CYS 21 HA 0.10 -0.00 0.37 -0.75 4.58 4.30 1bw5A40 CYS 21 HB2 0.20 0.17 0.22 -0.04 2.97 3.51 1bw5A40 CYS 21 HB3 0.25 -0.06 0.02 -0.04 2.97 3.14 1bw5A40 TYR 22 H 0.41 0.42 -0.08 -0.55 8.29 8.49 1bw5A40 TYR 22 HA 0.31 0.06 0.19 -0.75 4.56 4.37 1bw5A40 TYR 22 HB2 0.20 -0.02 0.07 -0.04 3.06 3.26 1bw5A40 TYR 22 HB3 0.13 0.11 0.05 -0.04 2.98 3.23 1bw5A40 TYR 22 HD2 0.15 -0.01 -0.11 -0.04 7.15 7.14 1bw5A40 TYR 22 HE2 0.06 0.02 -0.04 -0.04 6.85 6.86 1bw5A40 ALA 23 H 0.24 0.31 -0.38 -0.55 8.40 8.02 1bw5A40 ALA 23 HA 0.08 -0.01 0.31 -0.75 4.34 3.96 1bw5A40 ALA 23 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 1bw5A40 ALA 24 H 0.08 0.50 -0.58 -0.55 8.40 7.85 1bw5A40 ALA 24 HA 0.01 0.07 0.77 -0.75 4.34 4.44 1bw5A40 ALA 24 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 1bw5A40 ASN 25 H 0.03 0.46 -0.05 -0.55 8.53 8.42 1bw5A40 ASN 25 HA -0.05 0.13 0.61 -0.75 4.76 4.70 1bw5A40 ASN 25 HB2 0.02 -0.03 -0.18 -0.04 2.88 2.64 1bw5A40 ASN 25 HB3 -0.02 -0.14 -0.01 -0.04 2.79 2.58 1bw5A40 ASN 25 HD21 -0.01 -0.12 -0.04 -0.04 7.03 6.82 1bw5A40 ASN 25 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 1bw5A40 PRO 26 HA -0.35 0.07 0.45 -0.51 4.44 4.11 1bw5A40 PRO 26 HB2 -0.18 -0.00 0.09 -0.04 2.28 2.14 1bw5A40 PRO 26 HB3 -0.68 0.07 0.09 -0.04 2.02 1.46 1bw5A40 PRO 26 HG2 -0.11 -0.01 -0.03 -0.04 2.03 1.84 1bw5A40 PRO 26 HG3 -0.17 0.05 0.01 -0.04 2.03 1.88 1bw5A40 PRO 26 HD2 -0.09 0.06 0.09 -0.04 3.68 3.70 1bw5A40 PRO 26 HD3 -0.15 0.26 -0.07 -0.04 3.65 3.65 1bw5A40 ARG 27 H -0.08 0.01 -0.87 -0.55 8.46 6.96 1bw5A40 ARG 27 HA -0.09 0.17 0.69 -0.75 4.34 4.35 1bw5A40 ARG 27 HB2 -0.05 -0.03 0.09 -0.04 1.90 1.88 1bw5A40 ARG 27 HB3 -0.04 0.09 -0.22 -0.04 1.80 1.58 1bw5A40 ARG 27 HG2 -0.05 0.01 -0.10 -0.04 1.67 1.48 1bw5A40 ARG 27 HG3 -0.06 -0.02 0.05 -0.04 1.67 1.60 1bw5A40 ARG 27 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.16 1bw5A40 ARG 27 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1bw5A40 PRO 28 HA -0.10 0.07 0.54 -0.51 4.44 4.44 1bw5A40 PRO 28 HB2 -0.18 -0.07 0.01 -0.04 2.28 2.00 1bw5A40 PRO 28 HB3 -0.13 0.08 0.06 -0.04 2.02 1.98 1bw5A40 PRO 28 HG2 -0.78 -0.02 -0.07 -0.04 2.03 1.13 1bw5A40 PRO 28 HG3 -0.89 0.10 -0.01 -0.04 2.03 1.18 1bw5A40 PRO 28 HD2 -0.42 0.10 0.05 -0.04 3.68 3.37 1bw5A40 PRO 28 HD3 -0.30 0.26 -0.19 -0.04 3.65 3.38 1bw5A40 ASP 29 H -0.07 0.03 0.19 -0.55 8.40 8.01 1bw5A40 ASP 29 HA -0.06 0.22 0.51 -0.75 4.63 4.55 1bw5A40 ASP 29 HB2 -0.04 -0.06 -0.05 -0.04 2.71 2.52 1bw5A40 ASP 29 HB3 -0.03 -0.14 0.18 -0.04 2.70 2.67 1bw5A40 ALA 30 H -0.02 0.24 0.13 -0.55 8.40 8.21 1bw5A40 ALA 30 HA -0.01 0.06 0.32 -0.75 4.34 3.96 1bw5A40 ALA 30 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1bw5A40 LEU 31 H -0.02 -0.04 -0.72 -0.55 8.37 7.04 1bw5A40 LEU 31 HA -0.01 0.11 0.42 -0.75 4.35 4.12 1bw5A40 LEU 31 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 1bw5A40 LEU 31 HB3 -0.02 -0.14 0.19 -0.04 1.64 1.62 1bw5A40 LEU 31 HG -0.01 0.02 0.03 -0.04 1.64 1.64 1bw5A40 LEU 31 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1bw5A40 LEU 31 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 1bw5A40 MET 32 H -0.02 0.08 0.11 -0.55 8.47 8.09 1bw5A40 MET 32 HA -0.00 0.06 0.41 -0.75 4.52 4.23 1bw5A40 MET 32 HB2 -0.02 -0.06 0.19 -0.04 2.15 2.22 1bw5A40 MET 32 HB3 -0.00 0.05 -0.05 -0.04 2.03 1.98 1bw5A40 MET 32 HG2 0.01 -0.00 0.03 -0.04 2.63 2.63 1bw5A40 MET 32 HG3 -0.00 -0.00 0.05 -0.04 2.56 2.56 1bw5A40 MET 32 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 1bw5A40 LYS 33 H -0.02 0.45 -0.39 -0.55 8.42 7.91 1bw5A40 LYS 33 HA 0.01 -0.02 0.24 -0.75 4.32 3.80 1bw5A40 LYS 33 HB2 -0.01 0.11 -0.21 -0.04 1.87 1.72 1bw5A40 LYS 33 HB3 -0.00 0.09 -0.08 -0.04 1.79 1.76 1bw5A40 LYS 33 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 1bw5A40 LYS 33 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 1bw5A40 LYS 33 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.48 1bw5A40 LYS 33 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1bw5A40 LYS 33 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 1bw5A40 LYS 33 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1bw5A40 GLU 34 H -0.00 0.39 -0.49 -0.55 8.60 7.96 1bw5A40 GLU 34 HA 0.00 0.03 0.42 -0.75 4.29 3.98 1bw5A40 GLU 34 HB2 -0.00 0.22 0.21 -0.04 2.09 2.48 1bw5A40 GLU 34 HB3 -0.00 -0.08 0.15 -0.04 1.99 2.01 1bw5A40 GLU 34 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1bw5A40 GLU 34 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.34 1bw5A40 GLN 35 H -0.00 0.18 0.05 -0.55 8.47 8.15 1bw5A40 GLN 35 HA -0.01 0.02 0.38 -0.75 4.36 4.01 1bw5A40 GLN 35 HB2 -0.01 0.01 0.06 -0.04 2.15 2.18 1bw5A40 GLN 35 HB3 -0.00 0.00 0.14 -0.04 2.02 2.11 1bw5A40 GLN 35 HG2 -0.00 0.15 0.17 -0.04 2.40 2.68 1bw5A40 GLN 35 HG3 -0.00 0.01 -0.22 -0.04 2.39 2.14 1bw5A40 GLN 35 HE21 -0.00 0.02 0.03 -0.04 6.97 6.97 1bw5A40 GLN 35 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1bw5A40 LEU 36 H 0.00 0.60 -0.35 -0.55 8.37 8.08 1bw5A40 LEU 36 HA -0.01 -0.01 0.29 -0.75 4.35 3.87 1bw5A40 LEU 36 HB2 0.02 0.17 0.02 -0.04 1.64 1.81 1bw5A40 LEU 36 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 1bw5A40 LEU 36 HG 0.09 -0.03 -0.11 -0.04 1.64 1.55 1bw5A40 LEU 36 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1bw5A40 LEU 36 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1bw5A40 VAL 37 H -0.00 0.46 -0.28 -0.55 8.24 7.86 1bw5A40 VAL 37 HA -0.02 -0.03 0.33 -0.75 4.13 3.66 1bw5A40 VAL 37 HB -0.01 0.13 0.13 -0.04 2.12 2.34 1bw5A40 VAL 37 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 1bw5A40 VAL 37 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1bw5A40 GLU 38 H -0.01 0.28 -0.22 -0.55 8.60 8.09 1bw5A40 GLU 38 HA -0.01 -0.01 0.36 -0.75 4.29 3.87 1bw5A40 GLU 38 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.11 1bw5A40 GLU 38 HB3 -0.01 0.19 0.14 -0.04 1.99 2.27 1bw5A40 GLU 38 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1bw5A40 GLU 38 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1bw5A40 MET 39 H -0.03 0.44 -0.48 -0.55 8.47 7.85 1bw5A40 MET 39 HA -0.03 0.03 0.45 -0.75 4.52 4.21 1bw5A40 MET 39 HB2 -0.04 0.11 0.18 -0.04 2.15 2.35 1bw5A40 MET 39 HB3 -0.07 -0.08 0.07 -0.04 2.03 1.91 1bw5A40 MET 39 HG2 -0.06 -0.05 -0.04 -0.04 2.63 2.44 1bw5A40 MET 39 HG3 -0.04 0.01 0.03 -0.04 2.56 2.53 1bw5A40 MET 39 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.94 1bw5A40 THR 40 H -0.06 0.26 0.07 -0.55 8.28 8.00 1bw5A40 THR 40 HA -0.05 0.20 0.84 -0.75 4.39 4.63 1bw5A40 THR 40 HB -0.10 -0.00 0.02 -0.04 4.32 4.19 1bw5A40 THR 40 HG23 -0.10 -0.06 0.01 -0.04 1.22 1.03 1bw5A40 GLY 41 H -0.03 0.61 0.02 -0.55 8.43 8.47 1bw5A40 GLY 41 HA2 -0.02 0.05 0.29 -0.51 4.01 3.83 1bw5A40 GLY 41 HA3 -0.02 0.00 0.36 -0.51 4.01 3.85 1bw5A40 LEU 42 H -0.04 -0.06 -0.50 -0.55 8.37 7.22 1bw5A40 LEU 42 HA -0.02 0.09 0.49 -0.75 4.35 4.15 1bw5A40 LEU 42 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.57 1bw5A40 LEU 42 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1bw5A40 LEU 42 HG -0.02 0.17 -0.21 -0.04 1.64 1.54 1bw5A40 LEU 42 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.64 1bw5A40 LEU 42 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 1bw5A40 SER 43 H -0.00 0.05 0.15 -0.55 8.46 8.10 1bw5A40 SER 43 HA 0.00 0.20 0.46 -0.75 4.49 4.40 1bw5A40 SER 43 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 1bw5A40 SER 43 HB3 0.00 0.09 0.17 -0.04 3.93 4.15 1bw5A40 PRO 44 HA 0.02 0.14 0.41 -0.51 4.44 4.51 1bw5A40 PRO 44 HB2 0.02 0.02 -0.00 -0.04 2.28 2.28 1bw5A40 PRO 44 HB3 0.02 0.11 0.11 -0.04 2.02 2.21 1bw5A40 PRO 44 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1bw5A40 PRO 44 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1bw5A40 PRO 44 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1bw5A40 PRO 44 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 1bw5A40 ARG 45 H 0.02 0.13 -0.24 -0.55 8.46 7.82 1bw5A40 ARG 45 HA 0.04 0.09 0.38 -0.75 4.34 4.10 1bw5A40 ARG 45 HB2 0.02 0.04 0.09 -0.04 1.90 2.02 1bw5A40 ARG 45 HB3 0.03 -0.04 0.05 -0.04 1.80 1.79 1bw5A40 ARG 45 HG2 0.03 0.01 -0.13 -0.04 1.67 1.55 1bw5A40 ARG 45 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 1bw5A40 ARG 45 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1bw5A40 ARG 45 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1bw5A40 VAL 46 H 0.04 0.14 -0.24 -0.55 8.24 7.62 1bw5A40 VAL 46 HA 0.08 0.03 0.29 -0.75 4.13 3.78 1bw5A40 VAL 46 HB 0.02 0.14 -0.01 -0.04 2.12 2.23 1bw5A40 VAL 46 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1bw5A40 VAL 46 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1bw5A40 ILE 47 H 0.07 0.18 -0.61 -0.55 8.25 7.33 1bw5A40 ILE 47 HA 0.17 0.01 0.30 -0.75 4.18 3.90 1bw5A40 ILE 47 HB 0.09 0.31 0.18 -0.04 1.89 2.42 1bw5A40 ILE 47 HG12 0.02 0.07 -0.03 -0.04 1.49 1.51 1bw5A40 ILE 47 HG13 0.04 0.03 -0.02 -0.04 1.21 1.21 1bw5A40 ILE 47 HG23 0.16 -0.00 -0.16 -0.04 0.93 0.88 1bw5A40 ILE 47 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1bw5A40 ARG 48 H 0.12 0.35 -0.06 -0.55 8.46 8.32 1bw5A40 ARG 48 HA 0.16 0.02 0.34 -0.75 4.34 4.10 1bw5A40 ARG 48 HB2 0.08 0.08 0.18 -0.04 1.90 2.21 1bw5A40 ARG 48 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 1bw5A40 ARG 48 HG2 0.05 0.00 -0.00 -0.04 1.67 1.68 1bw5A40 ARG 48 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 1bw5A40 ARG 48 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1bw5A40 ARG 48 HD3 0.05 0.03 0.02 -0.04 3.22 3.28 1bw5A40 VAL 49 H 0.12 0.31 -0.12 -0.55 8.24 8.00 1bw5A40 VAL 49 HA 0.08 -0.01 0.33 -0.75 4.13 3.78 1bw5A40 VAL 49 HB 0.07 -0.01 0.07 -0.04 2.12 2.21 1bw5A40 VAL 49 HG13 0.12 0.02 -0.02 -0.04 0.97 1.06 1bw5A40 VAL 49 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 1bw5A40 TRP 50 H 0.32 0.48 -0.44 -0.55 7.97 7.79 1bw5A40 TRP 50 HA -0.03 -0.06 0.32 -0.75 4.62 4.10 1bw5A40 TRP 50 HB2 -0.00 0.13 0.13 -0.04 3.23 3.46 1bw5A40 TRP 50 HB3 0.02 0.03 0.22 -0.04 3.23 3.46 1bw5A40 TRP 50 HD1 -0.06 -0.05 -0.03 -0.04 7.22 7.04 1bw5A40 TRP 50 HE1 -0.10 -0.02 -0.06 -0.04 10.20 9.98 1bw5A40 TRP 50 HE3 -1.20 0.00 -0.04 -0.04 7.59 6.31 1bw5A40 TRP 50 HZ2 -0.16 0.02 -0.15 -0.04 7.44 7.11 1bw5A40 TRP 50 HZ3 -1.53 0.02 -0.05 -0.04 7.13 5.54 1bw5A40 TRP 50 HH2 -0.23 0.11 -0.29 -0.04 7.19 6.75 1bw5A40 PHE 51 H 0.57 0.35 0.03 -0.55 8.34 8.74 1bw5A40 PHE 51 HA -0.35 0.01 0.34 -0.75 4.62 3.86 1bw5A40 PHE 51 HB2 0.15 0.07 0.16 -0.04 3.15 3.50 1bw5A40 PHE 51 HB3 0.07 0.04 -0.02 -0.04 3.06 3.11 1bw5A40 PHE 51 HD2 0.30 0.08 0.02 -0.04 7.28 7.64 1bw5A40 PHE 51 HE2 0.34 0.00 -0.03 -0.04 7.38 7.65 1bw5A40 PHE 51 HZ 0.36 -0.02 -0.07 -0.04 7.32 7.55 1bw5A40 GLN 52 H 0.16 0.34 -0.18 -0.55 8.47 8.26 1bw5A40 GLN 52 HA 0.04 0.00 0.35 -0.75 4.36 4.00 1bw5A40 GLN 52 HB2 0.07 0.11 0.11 -0.04 2.15 2.40 1bw5A40 GLN 52 HB3 0.02 -0.02 0.14 -0.04 2.02 2.11 1bw5A40 GLN 52 HG2 0.02 0.00 0.03 -0.04 2.40 2.41 1bw5A40 GLN 52 HG3 0.04 -0.02 0.03 -0.04 2.39 2.39 1bw5A40 GLN 52 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1bw5A40 GLN 52 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1bw5A40 ASN 53 H -0.06 0.50 -0.02 -0.55 8.53 8.40 1bw5A40 ASN 53 HA -0.08 -0.07 0.39 -0.75 4.76 4.24 1bw5A40 ASN 53 HB2 -0.12 0.33 0.23 -0.04 2.88 3.28 1bw5A40 ASN 53 HB3 -0.16 -0.06 -0.04 -0.04 2.79 2.50 1bw5A40 ASN 53 HD21 -0.01 0.14 0.11 -0.04 7.03 7.23 1bw5A40 ASN 53 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.65 1bw5A40 LYS 54 H -0.42 0.67 -0.22 -0.55 8.42 7.88 1bw5A40 LYS 54 HA -0.48 -0.11 0.30 -0.75 4.32 3.28 1bw5A40 LYS 54 HB2 -1.23 0.03 0.06 -0.04 1.87 0.68 1bw5A40 LYS 54 HB3 -0.50 0.20 0.15 -0.04 1.79 1.59 1bw5A40 LYS 54 HG2 -1.00 -0.03 -0.05 -0.04 1.46 0.35 1bw5A40 LYS 54 HG3 -0.67 0.00 -0.08 -0.04 1.46 0.68 1bw5A40 LYS 54 HD2 -1.49 -0.02 -0.06 -0.04 1.69 0.07 1bw5A40 LYS 54 HD3 -0.75 -0.03 -0.07 -0.04 1.68 0.79 1bw5A40 LYS 54 HE2 -0.42 0.00 0.02 -0.04 2.99 2.55 1bw5A40 LYS 54 HE3 -0.39 -0.04 -0.05 -0.04 2.99 2.46 1bw5A40 ARG 55 H -0.16 0.53 -0.27 -0.55 8.46 8.01 1bw5A40 ARG 55 HA -0.08 0.01 0.38 -0.75 4.34 3.90 1bw5A40 ARG 55 HB2 -0.03 0.12 0.22 -0.04 1.90 2.17 1bw5A40 ARG 55 HB3 -0.04 -0.10 0.16 -0.04 1.80 1.77 1bw5A40 ARG 55 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 1bw5A40 ARG 55 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1bw5A40 ARG 55 HD2 0.06 0.04 0.06 -0.04 3.22 3.33 1bw5A40 ARG 55 HD3 0.04 -0.06 0.04 -0.04 3.22 3.20 1bw5A40 CYS 56 H -0.08 0.20 -0.01 -0.55 8.50 8.06 1bw5A40 CYS 56 HA -0.05 0.01 0.38 -0.75 4.58 4.17 1bw5A40 CYS 56 HB2 -0.05 -0.02 0.17 -0.04 2.97 3.03 1bw5A40 CYS 56 HB3 -0.07 -0.01 0.08 -0.04 2.97 2.93 1bw5A40 LYS 57 H -0.13 0.38 -0.12 -0.55 8.42 7.99 1bw5A40 LYS 57 HA -0.08 -0.06 0.31 -0.75 4.32 3.74 1bw5A40 LYS 57 HB2 -0.19 0.11 0.04 -0.04 1.87 1.80 1bw5A40 LYS 57 HB3 -0.15 -0.04 -0.09 -0.04 1.79 1.47 1bw5A40 LYS 57 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.34 1bw5A40 LYS 57 HG3 -0.10 -0.01 -0.03 -0.04 1.46 1.28 1bw5A40 LYS 57 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.50 1bw5A40 LYS 57 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.49 1bw5A40 LYS 57 HE2 -0.16 0.05 -0.16 -0.04 2.99 2.67 1bw5A40 LYS 57 HE3 -0.20 0.01 -0.10 -0.04 2.99 2.66 1bw5A40 ASP 58 H -0.17 0.61 -0.36 -0.55 8.40 7.93 1bw5A40 ASP 58 HA -0.14 -0.15 0.33 -0.75 4.63 3.93 1bw5A40 ASP 58 HB2 -0.25 0.21 0.14 -0.04 2.71 2.77 1bw5A40 ASP 58 HB3 -0.10 0.08 0.18 -0.04 2.70 2.82 1bw5A40 LYS 59 H -0.06 0.08 0.24 -0.55 8.42 8.12 1bw5A40 LYS 59 HA -0.03 0.06 0.42 -0.75 4.32 4.01 1bw5A40 LYS 59 HB2 -0.04 0.00 0.24 -0.04 1.87 2.04 1bw5A40 LYS 59 HB3 -0.02 -0.09 0.16 -0.04 1.79 1.80 1bw5A40 LYS 59 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1bw5A40 LYS 59 HG3 -0.03 0.11 0.07 -0.04 1.46 1.57 1bw5A40 LYS 59 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 1bw5A40 LYS 59 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1bw5A40 LYS 59 HE2 -0.03 0.06 0.05 -0.04 2.99 3.03 1bw5A40 LYS 59 HE3 -0.03 -0.00 0.06 -0.04 2.99 2.98 1bw5A40 LYS 60 H -0.02 0.26 0.25 -0.55 8.42 8.35 1bw5A40 LYS 60 HA -0.00 0.01 0.37 -0.75 4.32 3.93 1bw5A40 LYS 60 HB2 -0.01 -0.02 -0.50 -0.04 1.87 1.30 1bw5A40 LYS 60 HB3 0.00 -0.07 0.08 -0.04 1.79 1.76 1bw5A40 LYS 60 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 1bw5A40 LYS 60 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1bw5A40 LYS 60 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1bw5A40 LYS 60 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 1bw5A40 LYS 60 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1bw5A40 LYS 60 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 1bw5A40 ARG 61 H 0.00 0.13 0.32 -0.55 8.46 8.35 1bw5A40 ARG 61 HA 0.02 -0.10 0.40 -0.75 4.34 3.90 1bw5A40 ARG 61 HB2 -0.01 0.02 -0.65 -0.04 1.90 1.22 1bw5A40 ARG 61 HB3 0.04 0.09 0.11 -0.04 1.80 2.00 1bw5A40 ARG 61 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.61 1bw5A40 ARG 61 HG3 0.02 -0.04 0.02 -0.04 1.67 1.62 1bw5A40 ARG 61 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.01 1bw5A40 ARG 61 HD3 0.03 0.01 -0.08 -0.04 3.22 3.13 1bw5A40 SER 62 H 0.02 0.12 0.04 -0.55 8.46 8.09 1bw5A40 SER 62 HA 0.03 0.14 0.45 -0.75 4.49 4.36 1bw5A40 SER 62 HB2 0.02 0.01 -0.62 -0.04 3.95 3.31 1bw5A40 SER 62 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 1bw5A40 ILE 63 H 0.01 0.15 0.12 -0.55 8.25 7.98 1bw5A40 ILE 63 HA 0.01 0.02 0.58 -0.75 4.18 4.05 1bw5A40 ILE 63 HB 0.01 0.03 0.17 -0.04 1.89 2.06 1bw5A40 ILE 63 HG12 0.01 -0.04 0.02 -0.04 1.49 1.45 1bw5A40 ILE 63 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 1bw5A40 ILE 63 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1bw5A40 ILE 63 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1bw5A40 MET 64 H 0.01 -0.01 0.21 -0.55 8.47 8.14 1bw5A40 MET 64 HA 0.01 0.17 0.63 -0.75 4.52 4.57 1bw5A40 MET 64 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 1bw5A40 MET 64 HB3 0.01 0.06 -0.24 -0.04 2.03 1.81 1bw5A40 MET 64 HG2 0.02 0.13 -0.11 -0.04 2.63 2.63 1bw5A40 MET 64 HG3 0.01 -0.06 -0.29 -0.04 2.56 2.18 1bw5A40 MET 64 HE3 0.01 0.03 -0.04 -0.04 2.10 2.06 1bw5A40 MET 65 H 0.01 -0.10 0.13 -0.55 8.47 7.96 1bw5A40 MET 65 HA 0.01 -0.06 0.39 -0.75 4.52 4.11 1bw5A40 MET 65 HB2 0.01 -0.07 -0.22 -0.04 2.15 1.82 1bw5A40 MET 65 HB3 0.01 0.21 0.22 -0.04 2.03 2.42 1bw5A40 MET 65 HG2 0.01 0.05 -0.03 -0.04 2.63 2.62 1bw5A40 MET 65 HG3 0.01 -0.06 0.04 -0.04 2.56 2.51 1bw5A40 MET 65 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1bw5A40 LYS 66 H 0.01 0.03 0.00 -0.55 8.42 7.91 1bw5A40 LYS 66 HA 0.01 0.21 0.33 -0.75 4.32 4.11 1bw5A40 LYS 66 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 1bw5A40 LYS 66 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1bw5A40 LYS 66 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1bw5A40 LYS 66 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1bw5A40 LYS 66 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1bw5A40 LYS 66 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1bw5A40 LYS 66 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1bw5A40 LYS 66 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96