============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 7 1.000 113.576 9.312 50.966 -99.200 -91.000 PHE 14 1.000 108.819 7.914 38.076 -99.200 -91.000 PHE 33 1.000 112.412 -20.356 33.246 -99.200 -91.000 PHE 44 1.000 126.193 -15.411 23.809 -99.200 -91.000 PHE 49 1.000 132.638 -21.046 19.965 -99.200 -91.000 PHE 52 1.000 138.395 -17.746 20.517 -99.200 -91.000 PHE 53 1.000 135.037 -21.331 14.260 -99.200 -91.000 HIS 58 0.900 143.097 -14.437 9.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwbB1 MET 1 HA -0.06 -0.19 0.18 -0.75 4.52 3.69 2wwbB1 MET 1 HB2 -0.02 0.04 0.03 -0.04 2.15 2.15 2wwbB1 MET 1 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.93 2wwbB1 MET 1 HG2 -0.10 0.01 0.05 -0.04 2.63 2.56 2wwbB1 MET 1 HG3 -0.03 0.03 0.03 -0.04 2.56 2.54 2wwbB1 MET 1 HE3 -0.56 0.00 0.03 -0.04 2.10 1.53 2wwbB1 ASP 2 H -0.02 -0.02 -0.09 -0.55 8.40 7.72 2wwbB1 ASP 2 HA -0.02 -0.19 0.40 -0.75 4.63 4.07 2wwbB1 ASP 2 HB2 -0.00 0.22 -0.06 -0.04 2.71 2.83 2wwbB1 ASP 2 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.79 2wwbB1 GLN 3 H -0.03 -0.02 -0.04 -0.55 8.47 7.83 2wwbB1 GLN 3 HA -0.03 0.23 0.29 -0.75 4.36 4.10 2wwbB1 GLN 3 HB2 -0.04 -0.13 0.07 -0.04 2.15 2.01 2wwbB1 GLN 3 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 2wwbB1 GLN 3 HG2 -0.04 0.14 -0.08 -0.04 2.40 2.38 2wwbB1 GLN 3 HG3 -0.04 -0.12 -0.09 -0.04 2.39 2.10 2wwbB1 GLN 3 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2wwbB1 GLN 3 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2wwbB1 VAL 4 H -0.04 -0.19 0.00 -0.55 8.24 7.47 2wwbB1 VAL 4 HA -0.03 0.24 0.74 -0.75 4.13 4.33 2wwbB1 VAL 4 HB -0.05 -0.12 -0.10 -0.04 2.12 1.81 2wwbB1 VAL 4 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.90 2wwbB1 VAL 4 HG23 -0.04 -0.00 -0.08 -0.04 0.95 0.79 2wwbB1 MET 5 H -0.04 -0.32 -0.20 -0.55 8.47 7.36 2wwbB1 MET 5 HA -0.02 -0.05 0.33 -0.75 4.52 4.03 2wwbB1 MET 5 HB2 -0.01 0.13 -0.07 -0.04 2.15 2.15 2wwbB1 MET 5 HB3 -0.01 0.08 0.34 -0.04 2.03 2.40 2wwbB1 MET 5 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 2wwbB1 MET 5 HG3 0.01 0.04 0.01 -0.04 2.56 2.57 2wwbB1 MET 5 HE3 0.04 -0.00 -0.07 -0.04 2.10 2.02 2wwbB1 GLN 6 H -0.05 0.33 0.32 -0.55 8.47 8.52 2wwbB1 GLN 6 HA -0.08 0.22 0.43 -0.75 4.36 4.18 2wwbB1 GLN 6 HB2 -0.15 0.24 -0.10 -0.04 2.15 2.10 2wwbB1 GLN 6 HB3 -0.25 -0.20 0.02 -0.04 2.02 1.55 2wwbB1 GLN 6 HG2 -1.05 -0.25 0.19 -0.04 2.40 1.26 2wwbB1 GLN 6 HG3 -0.30 0.15 0.15 -0.04 2.39 2.36 2wwbB1 GLN 6 HE21 -0.19 0.06 0.02 -0.04 6.97 6.82 2wwbB1 GLN 6 HE22 -0.46 0.01 0.04 -0.04 7.69 7.24 2wwbB1 PHE 7 H -0.51 0.25 0.18 -0.55 8.34 7.70 2wwbB1 PHE 7 HA 0.02 0.16 0.63 -0.75 4.62 4.68 2wwbB1 PHE 7 HB2 0.02 0.06 0.11 -0.04 3.15 3.29 2wwbB1 PHE 7 HB3 0.02 0.06 0.11 -0.04 3.06 3.21 2wwbB1 PHE 7 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 2wwbB1 PHE 7 HE2 0.01 0.05 0.01 -0.04 7.38 7.40 2wwbB1 PHE 7 HZ 0.01 0.05 0.01 -0.04 7.32 7.35 2wwbB1 VAL 8 H -0.59 0.05 -0.10 -0.55 8.24 7.04 2wwbB1 VAL 8 HA 0.03 0.17 0.54 -0.75 4.13 4.11 2wwbB1 VAL 8 HB -0.31 0.03 0.08 -0.04 2.12 1.87 2wwbB1 VAL 8 HG13 -0.21 -0.00 -0.08 -0.04 0.97 0.65 2wwbB1 VAL 8 HG23 -0.02 0.02 0.02 -0.04 0.95 0.94 2wwbB1 GLU 9 H -0.11 0.05 -0.30 -0.55 8.60 7.70 2wwbB1 GLU 9 HA -0.05 0.16 0.41 -0.75 4.29 4.05 2wwbB1 GLU 9 HB2 -0.04 0.11 0.24 -0.04 2.09 2.36 2wwbB1 GLU 9 HB3 -0.05 -0.16 0.16 -0.04 1.99 1.90 2wwbB1 GLU 9 HG2 -0.11 0.00 0.01 -0.04 2.34 2.21 2wwbB1 GLU 9 HG3 -0.06 -0.36 0.07 -0.04 2.34 1.95 2wwbB1 PRO 10 HA -0.08 0.19 0.69 -0.51 4.44 4.73 2wwbB1 PRO 10 HB2 0.14 0.09 0.03 -0.04 2.28 2.49 2wwbB1 PRO 10 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2wwbB1 PRO 10 HG2 0.12 0.17 0.04 -0.04 2.03 2.32 2wwbB1 PRO 10 HG3 0.08 0.08 0.09 -0.04 2.03 2.24 2wwbB1 PRO 10 HD2 0.02 0.05 -0.11 -0.04 3.68 3.60 2wwbB1 PRO 10 HD3 0.01 -0.01 0.22 -0.04 3.65 3.83 2wwbB1 SER 11 H 0.05 0.22 -0.47 -0.55 8.46 7.72 2wwbB1 SER 11 HA 0.23 0.06 0.41 -0.75 4.49 4.44 2wwbB1 SER 11 HB2 0.13 0.14 0.17 -0.04 3.95 4.35 2wwbB1 SER 11 HB3 0.07 0.14 0.10 -0.04 3.93 4.20 2wwbB1 ARG 12 H -0.02 0.28 -0.26 -0.55 8.46 7.91 2wwbB1 ARG 12 HA 0.00 0.04 0.25 -0.75 4.34 3.88 2wwbB1 ARG 12 HB2 -0.06 0.09 0.11 -0.04 1.90 2.00 2wwbB1 ARG 12 HB3 -0.03 0.00 0.01 -0.04 1.80 1.74 2wwbB1 ARG 12 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 2wwbB1 ARG 12 HG3 -0.02 0.19 0.14 -0.04 1.67 1.94 2wwbB1 ARG 12 HD2 -0.04 0.07 0.10 -0.04 3.22 3.30 2wwbB1 ARG 12 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 2wwbB1 GLN 13 H -0.18 0.24 -0.19 -0.55 8.47 7.79 2wwbB1 GLN 13 HA -0.11 0.07 0.44 -0.75 4.36 4.01 2wwbB1 GLN 13 HB2 -0.54 0.09 0.12 -0.04 2.15 1.78 2wwbB1 GLN 13 HB3 -0.31 0.00 0.01 -0.04 2.02 1.68 2wwbB1 GLN 13 HG2 -0.18 0.07 0.05 -0.04 2.40 2.30 2wwbB1 GLN 13 HG3 -0.13 -0.02 0.05 -0.04 2.39 2.25 2wwbB1 GLN 13 HE21 -0.07 0.01 0.03 -0.04 6.97 6.90 2wwbB1 GLN 13 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53 2wwbB1 PHE 14 H -0.23 0.28 -0.14 -0.55 8.34 7.69 2wwbB1 PHE 14 HA 0.01 0.06 0.49 -0.75 4.62 4.42 2wwbB1 PHE 14 HB2 0.01 0.12 0.13 -0.04 3.15 3.37 2wwbB1 PHE 14 HB3 0.01 -0.03 0.08 -0.04 3.06 3.08 2wwbB1 PHE 14 HD2 0.01 -0.01 0.02 -0.04 7.28 7.26 2wwbB1 PHE 14 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.33 2wwbB1 PHE 14 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 2wwbB1 VAL 15 H 0.08 0.43 -0.20 -0.55 8.24 8.00 2wwbB1 VAL 15 HA 0.07 -0.00 0.52 -0.75 4.13 3.96 2wwbB1 VAL 15 HB 0.03 0.18 0.14 -0.04 2.12 2.43 2wwbB1 VAL 15 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2wwbB1 VAL 15 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 2wwbB1 LYS 16 H 0.01 0.36 -0.21 -0.55 8.42 8.03 2wwbB1 LYS 16 HA 0.01 0.03 0.37 -0.75 4.32 3.98 2wwbB1 LYS 16 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 2wwbB1 LYS 16 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 2wwbB1 LYS 16 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.42 2wwbB1 LYS 16 HG3 -0.02 0.24 0.16 -0.04 1.46 1.80 2wwbB1 LYS 16 HD2 -0.04 0.01 0.06 -0.04 1.69 1.68 2wwbB1 LYS 16 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2wwbB1 LYS 16 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2wwbB1 LYS 16 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2wwbB1 ASP 17 H 0.05 0.27 -0.22 -0.55 8.40 7.96 2wwbB1 ASP 17 HA 0.03 0.08 0.64 -0.75 4.63 4.63 2wwbB1 ASP 17 HB2 0.07 -0.00 0.10 -0.04 2.71 2.83 2wwbB1 ASP 17 HB3 0.12 0.12 0.17 -0.04 2.70 3.07 2wwbB1 SER 18 H 0.06 0.39 -0.09 -0.55 8.46 8.28 2wwbB1 SER 18 HA 0.03 0.01 0.29 -0.75 4.49 4.07 2wwbB1 SER 18 HB2 0.07 0.16 0.13 -0.04 3.95 4.26 2wwbB1 SER 18 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 2wwbB1 ILE 19 H 0.03 0.50 -0.20 -0.55 8.25 8.02 2wwbB1 ILE 19 HA 0.02 0.02 0.36 -0.75 4.18 3.82 2wwbB1 ILE 19 HB 0.02 0.20 0.14 -0.04 1.89 2.20 2wwbB1 ILE 19 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 2wwbB1 ILE 19 HG13 0.01 -0.02 0.07 -0.04 1.21 1.23 2wwbB1 ILE 19 HG23 0.01 0.03 -0.05 -0.04 0.93 0.89 2wwbB1 ILE 19 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 2wwbB1 ARG 20 H 0.02 0.25 -0.32 -0.55 8.46 7.86 2wwbB1 ARG 20 HA 0.01 0.05 0.52 -0.75 4.34 4.17 2wwbB1 ARG 20 HB2 0.01 0.14 0.07 -0.04 1.90 2.08 2wwbB1 ARG 20 HB3 0.01 -0.04 0.06 -0.04 1.80 1.78 2wwbB1 ARG 20 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 2wwbB1 ARG 20 HG3 0.02 0.10 0.08 -0.04 1.67 1.82 2wwbB1 ARG 20 HD2 0.01 -0.07 0.04 -0.04 3.22 3.16 2wwbB1 ARG 20 HD3 0.01 0.05 0.08 -0.04 3.22 3.32 2wwbB1 LEU 21 H 0.01 0.24 -0.21 -0.55 8.37 7.87 2wwbB1 LEU 21 HA 0.01 0.03 0.36 -0.75 4.35 4.00 2wwbB1 LEU 21 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 2wwbB1 LEU 21 HB3 0.01 0.15 0.18 -0.04 1.64 1.94 2wwbB1 LEU 21 HG 0.00 -0.02 0.00 -0.04 1.64 1.58 2wwbB1 LEU 21 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2wwbB1 LEU 21 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 2wwbB1 VAL 22 H 0.01 0.39 -0.10 -0.55 8.24 7.98 2wwbB1 VAL 22 HA 0.00 0.07 0.41 -0.75 4.13 3.86 2wwbB1 VAL 22 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2wwbB1 VAL 22 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2wwbB1 VAL 22 HG23 0.01 0.02 0.01 -0.04 0.95 0.96 2wwbB1 LYS 23 H 0.01 0.22 -0.28 -0.55 8.42 7.81 2wwbB1 LYS 23 HA 0.00 0.08 0.53 -0.75 4.32 4.18 2wwbB1 LYS 23 HB2 0.00 0.10 0.13 -0.04 1.87 2.07 2wwbB1 LYS 23 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 2wwbB1 LYS 23 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2wwbB1 LYS 23 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 2wwbB1 LYS 23 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2wwbB1 LYS 23 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 2wwbB1 LYS 23 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 2wwbB1 LYS 23 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 2wwbB1 ARG 24 H 0.00 0.27 -0.18 -0.55 8.46 8.00 2wwbB1 ARG 24 HA -0.00 0.13 0.50 -0.75 4.34 4.21 2wwbB1 ARG 24 HB2 -0.00 0.12 0.09 -0.04 1.90 2.07 2wwbB1 ARG 24 HB3 -0.00 -0.06 0.12 -0.04 1.80 1.81 2wwbB1 ARG 24 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.60 2wwbB1 ARG 24 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.59 2wwbB1 ARG 24 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2wwbB1 ARG 24 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 2wwbB1 CYS 25 H -0.00 0.28 -0.27 -0.55 8.50 7.96 2wwbB1 CYS 25 HA -0.01 0.13 0.85 -0.75 4.58 4.79 2wwbB1 CYS 25 HB2 -0.00 0.08 0.06 -0.04 2.97 3.07 2wwbB1 CYS 25 HB3 -0.01 -0.06 0.02 -0.04 2.97 2.88 2wwbB1 THR 26 H -0.02 0.24 0.20 -0.55 8.28 8.16 2wwbB1 THR 26 HA -0.02 0.14 0.84 -0.75 4.39 4.61 2wwbB1 THR 26 HB -0.02 0.07 -0.25 -0.04 4.32 4.08 2wwbB1 THR 26 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 2wwbB1 LYS 27 H -0.03 0.09 0.11 -0.55 8.42 8.03 2wwbB1 LYS 27 HA -0.04 0.10 0.45 -0.75 4.32 4.07 2wwbB1 LYS 27 HB2 -0.10 -0.05 -0.05 -0.04 1.87 1.63 2wwbB1 LYS 27 HB3 -0.07 0.06 0.08 -0.04 1.79 1.82 2wwbB1 LYS 27 HG2 0.07 0.03 0.04 -0.04 1.46 1.55 2wwbB1 LYS 27 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 2wwbB1 LYS 27 HD2 0.16 -0.03 0.02 -0.04 1.69 1.80 2wwbB1 LYS 27 HD3 0.33 0.00 0.03 -0.04 1.68 2.00 2wwbB1 LYS 27 HE2 0.08 0.01 0.01 -0.04 2.99 3.05 2wwbB1 LYS 27 HE3 0.06 0.02 0.02 -0.04 2.99 3.05 2wwbB1 PRO 28 HA -0.23 0.05 0.54 -0.51 4.44 4.29 2wwbB1 PRO 28 HB2 -0.65 -0.06 -0.14 -0.04 2.28 1.39 2wwbB1 PRO 28 HB3 -0.20 0.09 -0.23 -0.04 2.02 1.64 2wwbB1 PRO 28 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 2wwbB1 PRO 28 HG3 -0.08 0.08 0.06 -0.04 2.03 2.05 2wwbB1 PRO 28 HD2 -0.07 0.07 0.21 -0.04 3.68 3.85 2wwbB1 PRO 28 HD3 -0.06 0.20 0.17 -0.04 3.65 3.92 2wwbB1 ASP 29 H -0.21 0.19 0.10 -0.55 8.40 7.93 2wwbB1 ASP 29 HA -0.27 0.15 0.36 -0.75 4.63 4.12 2wwbB1 ASP 29 HB2 -0.10 -0.03 0.22 -0.04 2.71 2.76 2wwbB1 ASP 29 HB3 -0.08 0.02 0.04 -0.04 2.70 2.64 2wwbB1 ARG 30 H -0.22 0.35 0.20 -0.55 8.46 8.24 2wwbB1 ARG 30 HA 0.22 0.07 0.40 -0.75 4.34 4.28 2wwbB1 ARG 30 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 2wwbB1 ARG 30 HB3 0.09 0.05 0.04 -0.04 1.80 1.93 2wwbB1 ARG 30 HG2 0.20 0.03 0.11 -0.04 1.67 1.97 2wwbB1 ARG 30 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 2wwbB1 ARG 30 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 2wwbB1 ARG 30 HD3 0.07 0.02 0.02 -0.04 3.22 3.28 2wwbB1 LYS 31 H -0.01 0.36 0.45 -0.55 8.42 8.66 2wwbB1 LYS 31 HA 0.02 0.08 0.58 -0.75 4.32 4.25 2wwbB1 LYS 31 HB2 -0.00 0.03 0.19 -0.04 1.87 2.04 2wwbB1 LYS 31 HB3 -0.02 0.08 0.18 -0.04 1.79 1.99 2wwbB1 LYS 31 HG2 -0.01 -0.04 -0.20 -0.04 1.46 1.17 2wwbB1 LYS 31 HG3 0.01 -0.00 0.07 -0.04 1.46 1.49 2wwbB1 LYS 31 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2wwbB1 LYS 31 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2wwbB1 LYS 31 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 2wwbB1 LYS 31 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2wwbB1 GLU 32 H -0.08 0.34 -0.48 -0.55 8.60 7.83 2wwbB1 GLU 32 HA -0.02 0.10 0.36 -0.75 4.29 3.98 2wwbB1 GLU 32 HB2 -0.12 -0.01 0.01 -0.04 2.09 1.94 2wwbB1 GLU 32 HB3 -0.12 0.02 -0.03 -0.04 1.99 1.83 2wwbB1 GLU 32 HG2 -0.05 0.07 0.02 -0.04 2.34 2.33 2wwbB1 GLU 32 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 2wwbB1 PHE 33 H 0.01 0.15 -0.64 -0.55 8.34 7.31 2wwbB1 PHE 33 HA -0.01 0.12 0.59 -0.75 4.62 4.56 2wwbB1 PHE 33 HB2 -0.01 0.13 0.08 -0.04 3.15 3.31 2wwbB1 PHE 33 HB3 -0.01 0.02 -0.08 -0.04 3.06 2.96 2wwbB1 PHE 33 HD2 -0.01 -0.04 0.08 -0.04 7.28 7.27 2wwbB1 PHE 33 HE2 -0.01 -0.03 0.06 -0.04 7.38 7.36 2wwbB1 PHE 33 HZ -0.01 -0.02 0.04 -0.04 7.32 7.29 2wwbB1 GLN 34 H 0.14 0.32 -0.16 -0.55 8.47 8.22 2wwbB1 GLN 34 HA 0.06 0.08 0.43 -0.75 4.36 4.17 2wwbB1 GLN 34 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 2wwbB1 GLN 34 HB3 0.05 0.13 0.13 -0.04 2.02 2.28 2wwbB1 GLN 34 HG2 0.03 0.01 -0.00 -0.04 2.40 2.40 2wwbB1 GLN 34 HG3 0.03 -0.01 -0.12 -0.04 2.39 2.25 2wwbB1 GLN 34 HE21 0.02 0.02 -0.01 -0.04 6.97 6.97 2wwbB1 GLN 34 HE22 0.03 -0.05 0.05 -0.04 7.69 7.67 2wwbB1 LYS 35 H 0.04 0.29 -0.13 -0.55 8.42 8.07 2wwbB1 LYS 35 HA 0.02 0.07 0.28 -0.75 4.32 3.94 2wwbB1 LYS 35 HB2 0.01 0.14 0.07 -0.04 1.87 2.04 2wwbB1 LYS 35 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 2wwbB1 LYS 35 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.24 2wwbB1 LYS 35 HG3 0.01 0.00 0.02 -0.04 1.46 1.46 2wwbB1 LYS 35 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 2wwbB1 LYS 35 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.62 2wwbB1 LYS 35 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2wwbB1 LYS 35 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.83 2wwbB1 ILE 36 H 0.03 0.34 -0.24 -0.55 8.25 7.82 2wwbB1 ILE 36 HA 0.01 0.06 0.42 -0.75 4.18 3.91 2wwbB1 ILE 36 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 2wwbB1 ILE 36 HG12 0.06 0.14 0.11 -0.04 1.49 1.76 2wwbB1 ILE 36 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.14 2wwbB1 ILE 36 HG23 -0.00 0.00 0.05 -0.04 0.93 0.93 2wwbB1 ILE 36 HD13 0.05 -0.02 0.06 -0.04 0.88 0.93 2wwbB1 ALA 37 H 0.04 0.29 -0.29 -0.55 8.40 7.89 2wwbB1 ALA 37 HA -0.00 -0.02 0.39 -0.75 4.34 3.95 2wwbB1 ALA 37 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2wwbB1 MET 38 H 0.02 0.45 -0.21 -0.55 8.47 8.18 2wwbB1 MET 38 HA 0.02 -0.01 0.34 -0.75 4.52 4.12 2wwbB1 MET 38 HB2 0.02 0.02 0.09 -0.04 2.15 2.25 2wwbB1 MET 38 HB3 0.02 0.09 0.15 -0.04 2.03 2.25 2wwbB1 MET 38 HG2 0.02 0.02 -0.22 -0.04 2.63 2.41 2wwbB1 MET 38 HG3 0.02 -0.04 0.02 -0.04 2.56 2.52 2wwbB1 MET 38 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.05 2wwbB1 ALA 39 H 0.02 0.35 -0.20 -0.55 8.40 8.01 2wwbB1 ALA 39 HA 0.02 0.01 0.34 -0.75 4.34 3.96 2wwbB1 ALA 39 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2wwbB1 THR 40 H 0.01 0.33 -0.24 -0.55 8.28 7.83 2wwbB1 THR 40 HA 0.03 0.05 0.67 -0.75 4.39 4.39 2wwbB1 THR 40 HB -0.01 0.03 0.22 -0.04 4.32 4.52 2wwbB1 THR 40 HG23 0.05 -0.04 0.04 -0.04 1.22 1.23 2wwbB1 ALA 41 H 0.04 0.14 0.14 -0.55 8.40 8.17 2wwbB1 ALA 41 HA 0.12 -0.03 0.45 -0.75 4.34 4.12 2wwbB1 ALA 41 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 2wwbB1 ILE 42 H 0.05 0.63 0.34 -0.55 8.25 8.72 2wwbB1 ILE 42 HA 0.06 0.05 0.66 -0.75 4.18 4.20 2wwbB1 ILE 42 HB 0.04 0.12 0.09 -0.04 1.89 2.11 2wwbB1 ILE 42 HG12 0.05 -0.06 0.09 -0.04 1.49 1.53 2wwbB1 ILE 42 HG13 0.04 0.18 0.20 -0.04 1.21 1.59 2wwbB1 ILE 42 HG23 0.06 -0.01 0.02 -0.04 0.93 0.96 2wwbB1 ILE 42 HD13 0.04 -0.00 0.06 -0.04 0.88 0.94 2wwbB1 GLY 43 H 0.05 0.35 -0.43 -0.55 8.43 7.86 2wwbB1 GLY 43 HA2 0.04 0.10 0.43 -0.51 4.01 4.07 2wwbB1 GLY 43 HA3 0.05 0.13 0.25 -0.51 4.01 3.92 2wwbB1 PHE 44 H 0.16 0.01 -0.39 -0.55 8.34 7.57 2wwbB1 PHE 44 HA -0.06 0.11 0.53 -0.75 4.62 4.45 2wwbB1 PHE 44 HB2 -0.04 -0.09 0.13 -0.04 3.15 3.11 2wwbB1 PHE 44 HB3 -0.07 0.13 0.13 -0.04 3.06 3.21 2wwbB1 PHE 44 HD2 -0.07 0.01 0.02 -0.04 7.28 7.21 2wwbB1 PHE 44 HE2 -0.05 0.02 0.00 -0.04 7.38 7.30 2wwbB1 PHE 44 HZ -0.05 0.02 0.00 -0.04 7.32 7.24 2wwbB1 ALA 45 H -0.01 0.42 -0.28 -0.55 8.40 7.98 2wwbB1 ALA 45 HA -0.62 0.04 0.35 -0.75 4.34 3.35 2wwbB1 ALA 45 HB3 -0.12 0.04 0.12 -0.04 1.41 1.41 2wwbB1 ILE 46 H -0.06 0.42 -0.21 -0.55 8.25 7.85 2wwbB1 ILE 46 HA 0.05 0.04 0.27 -0.75 4.18 3.79 2wwbB1 ILE 46 HB 0.06 0.13 0.12 -0.04 1.89 2.16 2wwbB1 ILE 46 HG12 0.07 0.02 -0.01 -0.04 1.49 1.53 2wwbB1 ILE 46 HG13 0.06 -0.05 -0.03 -0.04 1.21 1.15 2wwbB1 ILE 46 HG23 0.01 0.01 0.01 -0.04 0.93 0.93 2wwbB1 ILE 46 HD13 0.18 -0.00 0.01 -0.04 0.88 1.02 2wwbB1 MET 47 H -0.10 0.31 -0.24 -0.55 8.47 7.90 2wwbB1 MET 47 HA -0.05 0.04 0.40 -0.75 4.52 4.16 2wwbB1 MET 47 HB2 -0.13 0.10 0.09 -0.04 2.15 2.17 2wwbB1 MET 47 HB3 -0.07 -0.02 0.02 -0.04 2.03 1.91 2wwbB1 MET 47 HG2 -0.02 0.13 0.12 -0.04 2.63 2.82 2wwbB1 MET 47 HG3 -0.00 -0.00 0.06 -0.04 2.56 2.58 2wwbB1 MET 47 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2wwbB1 GLY 48 H -0.34 0.34 -0.25 -0.55 8.43 7.64 2wwbB1 GLY 48 HA2 -0.21 0.04 0.44 -0.51 4.01 3.77 2wwbB1 GLY 48 HA3 -0.40 0.09 0.31 -0.51 4.01 3.49 2wwbB1 PHE 49 H -0.20 0.36 -0.25 -0.55 8.34 7.70 2wwbB1 PHE 49 HA -0.20 0.08 0.52 -0.75 4.62 4.27 2wwbB1 PHE 49 HB2 -0.36 0.08 0.08 -0.04 3.15 2.91 2wwbB1 PHE 49 HB3 -1.13 -0.05 0.04 -0.04 3.06 1.88 2wwbB1 PHE 49 HD2 0.01 -0.02 -0.10 -0.04 7.28 7.12 2wwbB1 PHE 49 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.32 2wwbB1 PHE 49 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 2wwbB1 ILE 50 H -0.14 0.42 -0.13 -0.55 8.25 7.85 2wwbB1 ILE 50 HA -0.14 0.07 0.53 -0.75 4.18 3.88 2wwbB1 ILE 50 HB 0.05 -0.03 0.04 -0.04 1.89 1.91 2wwbB1 ILE 50 HG12 -0.04 0.16 0.23 -0.04 1.49 1.80 2wwbB1 ILE 50 HG13 -0.03 -0.01 0.11 -0.04 1.21 1.25 2wwbB1 ILE 50 HG23 0.11 0.03 0.05 -0.04 0.93 1.07 2wwbB1 ILE 50 HD13 0.02 -0.02 0.02 -0.04 0.88 0.85 2wwbB1 GLY 51 H -0.05 0.31 -0.15 -0.55 8.43 7.99 2wwbB1 GLY 51 HA2 0.03 0.05 0.45 -0.51 4.01 4.02 2wwbB1 GLY 51 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 2wwbB1 PHE 52 H 0.06 0.20 -0.36 -0.55 8.34 7.69 2wwbB1 PHE 52 HA -0.01 0.05 0.52 -0.75 4.62 4.43 2wwbB1 PHE 52 HB2 -0.02 0.16 0.22 -0.04 3.15 3.46 2wwbB1 PHE 52 HB3 -0.10 0.08 0.03 -0.04 3.06 3.03 2wwbB1 PHE 52 HD2 0.12 -0.01 0.05 -0.04 7.28 7.40 2wwbB1 PHE 52 HE2 0.06 -0.01 -0.00 -0.04 7.38 7.38 2wwbB1 PHE 52 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.29 2wwbB1 PHE 53 H 0.04 0.39 -0.25 -0.55 8.34 7.98 2wwbB1 PHE 53 HA -0.03 0.04 0.37 -0.75 4.62 4.25 2wwbB1 PHE 53 HB2 0.02 0.15 0.15 -0.04 3.15 3.44 2wwbB1 PHE 53 HB3 -0.03 -0.07 0.02 -0.04 3.06 2.94 2wwbB1 PHE 53 HD2 -0.05 -0.05 -0.01 -0.04 7.28 7.13 2wwbB1 PHE 53 HE2 -0.16 -0.03 -0.04 -0.04 7.38 7.11 2wwbB1 PHE 53 HZ -0.09 -0.04 -0.04 -0.04 7.32 7.11 2wwbB1 VAL 54 H 0.12 0.31 -0.27 -0.55 8.24 7.84 2wwbB1 VAL 54 HA -0.11 0.06 0.41 -0.75 4.13 3.74 2wwbB1 VAL 54 HB 0.12 -0.03 0.10 -0.04 2.12 2.27 2wwbB1 VAL 54 HG13 0.10 0.06 0.09 -0.04 0.97 1.18 2wwbB1 VAL 54 HG23 0.14 0.05 -0.02 -0.04 0.95 1.08 2wwbB1 LYS 55 H 0.04 0.28 -0.27 -0.55 8.42 7.92 2wwbB1 LYS 55 HA 0.02 -0.04 0.36 -0.75 4.32 3.91 2wwbB1 LYS 55 HB2 0.08 0.02 0.12 -0.04 1.87 2.04 2wwbB1 LYS 55 HB3 0.15 0.29 0.11 -0.04 1.79 2.30 2wwbB1 LYS 55 HG2 0.11 0.02 -0.15 -0.04 1.46 1.41 2wwbB1 LYS 55 HG3 0.08 -0.07 0.05 -0.04 1.46 1.48 2wwbB1 LYS 55 HD2 0.19 0.06 0.05 -0.04 1.69 1.96 2wwbB1 LYS 55 HD3 0.11 -0.03 0.00 -0.04 1.68 1.72 2wwbB1 LYS 55 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 2wwbB1 LYS 55 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 2wwbB1 LEU 56 H 0.01 0.26 -0.40 -0.55 8.37 7.70 2wwbB1 LEU 56 HA 0.00 0.04 0.45 -0.75 4.35 4.08 2wwbB1 LEU 56 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2wwbB1 LEU 56 HB3 -0.02 0.21 0.15 -0.04 1.64 1.93 2wwbB1 LEU 56 HG -0.07 -0.05 0.02 -0.04 1.64 1.50 2wwbB1 LEU 56 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2wwbB1 LEU 56 HD23 -0.04 0.01 0.04 -0.04 0.89 0.85 2wwbB1 ILE 57 H -0.17 0.30 -0.14 -0.55 8.25 7.68 2wwbB1 ILE 57 HA -0.03 -0.08 0.56 -0.75 4.18 3.88 2wwbB1 ILE 57 HB -0.34 0.18 0.15 -0.04 1.89 1.85 2wwbB1 ILE 57 HG12 -0.11 0.11 0.11 -0.04 1.49 1.56 2wwbB1 ILE 57 HG13 -0.05 -0.03 0.05 -0.04 1.21 1.15 2wwbB1 ILE 57 HG23 0.09 -0.04 -0.07 -0.04 0.93 0.86 2wwbB1 ILE 57 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.77 2wwbB1 HIS 58 H -0.16 0.18 -0.18 -0.55 8.41 7.71 2wwbB1 HIS 58 HA 0.02 0.05 -0.00 -0.75 4.63 3.94 2wwbB1 HIS 58 HB2 0.03 -0.02 0.07 -0.04 3.26 3.31 2wwbB1 HIS 58 HB3 0.02 -0.03 -0.03 -0.04 3.20 3.12 2wwbB1 HIS 58 HD2 0.03 -0.06 -0.16 -0.04 6.97 6.74 2wwbB1 HIS 58 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 2wwbB1 ILE 59 H 0.08 0.35 0.02 -0.55 8.25 8.15 2wwbB1 ILE 59 HA 0.06 0.04 0.58 -0.75 4.18 4.11 2wwbB1 ILE 59 HB 0.06 -0.03 0.11 -0.04 1.89 1.98 2wwbB1 ILE 59 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 2wwbB1 ILE 59 HG13 0.03 -0.04 0.13 -0.04 1.21 1.29 2wwbB1 ILE 59 HG23 0.04 0.05 0.02 -0.04 0.93 1.00 2wwbB1 ILE 59 HD13 0.03 -0.00 0.01 -0.04 0.88 0.87 2wwbB1 PRO 60 HA 0.02 0.34 0.16 -0.51 4.44 4.45 2wwbB1 PRO 60 HB2 0.01 0.12 -0.20 -0.04 2.28 2.17 2wwbB1 PRO 60 HB3 0.01 -0.44 0.20 -0.04 2.02 1.74 2wwbB1 PRO 60 HG2 0.00 0.36 -0.17 -0.04 2.03 2.17 2wwbB1 PRO 60 HG3 0.01 -0.08 -0.03 -0.04 2.03 1.90 2wwbB1 PRO 60 HD2 0.02 0.39 -0.40 -0.04 3.68 3.66 2wwbB1 PRO 60 HD3 0.03 0.02 -0.04 -0.04 3.65 3.62 2wwbB1 ILE 61 H 0.04 0.30 -0.61 -0.55 8.25 7.43 2wwbB1 ILE 61 HA 0.02 0.05 0.54 -0.75 4.18 4.03 2wwbB1 ILE 61 HB 0.03 0.03 0.07 -0.04 1.89 1.99 2wwbB1 ILE 61 HG12 0.04 0.02 0.00 -0.04 1.49 1.52 2wwbB1 ILE 61 HG13 0.07 0.21 0.02 -0.04 1.21 1.47 2wwbB1 ILE 61 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 2wwbB1 ILE 61 HD13 0.07 -0.04 -0.02 -0.04 0.88 0.85 2wwbB1 ASN 62 H 0.02 0.29 -0.02 -0.55 8.53 8.28 2wwbB1 ASN 62 HA 0.01 0.05 0.43 -0.75 4.76 4.50 2wwbB1 ASN 62 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 2wwbB1 ASN 62 HB3 0.01 -0.04 0.09 -0.04 2.79 2.82 2wwbB1 ASN 62 HD21 0.03 -0.05 0.14 -0.04 7.03 7.11 2wwbB1 ASN 62 HD22 0.02 -0.06 0.10 -0.04 7.74 7.77 2wwbB1 ASN 63 H 0.02 0.33 -0.08 -0.55 8.53 8.25 2wwbB1 ASN 63 HA 0.01 0.11 0.54 -0.75 4.76 4.67 2wwbB1 ASN 63 HB2 0.01 0.03 -0.13 -0.04 2.88 2.75 2wwbB1 ASN 63 HB3 0.01 -0.05 -0.06 -0.04 2.79 2.65 2wwbB1 ASN 63 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 2wwbB1 ASN 63 HD22 0.01 -0.08 -0.28 -0.04 7.74 7.35 2wwbB1 ILE 64 H 0.01 0.14 0.07 -0.55 8.25 7.92 2wwbB1 ILE 64 HA 0.01 -0.03 0.58 -0.75 4.18 3.97 2wwbB1 ILE 64 HB 0.00 0.10 0.14 -0.04 1.89 2.09 2wwbB1 ILE 64 HG12 -0.00 0.04 -0.27 -0.04 1.49 1.22 2wwbB1 ILE 64 HG13 -0.00 -0.26 0.06 -0.04 1.21 0.96 2wwbB1 ILE 64 HG23 0.00 0.01 0.09 -0.04 0.93 0.99 2wwbB1 ILE 64 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 2wwbB1 ILE 65 H 0.01 -0.18 0.35 -0.55 8.25 7.87 2wwbB1 ILE 65 HA 0.00 0.21 0.82 -0.75 4.18 4.46 2wwbB1 ILE 65 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2wwbB1 ILE 65 HG12 0.01 0.04 -0.01 -0.04 1.49 1.50 2wwbB1 ILE 65 HG13 0.01 0.02 -0.16 -0.04 1.21 1.04 2wwbB1 ILE 65 HG23 0.01 0.04 -0.21 -0.04 0.93 0.72 2wwbB1 ILE 65 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 2wwbB1 VAL 66 H 0.00 -0.55 0.34 -0.55 8.24 7.48 2wwbB1 VAL 66 HA -0.01 0.10 0.49 -0.75 4.13 3.96 2wwbB1 VAL 66 HB -0.00 0.09 -0.11 -0.04 2.12 2.05 2wwbB1 VAL 66 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.90 2wwbB1 VAL 66 HG23 -0.02 -0.01 0.13 -0.04 0.95 1.01 2wwbB1 GLY 67 H -0.00 -0.47 0.24 -0.55 8.43 7.65 2wwbB1 GLY 67 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 2wwbB1 GLY 67 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 2wwbB1 GLY 68 H -0.00 0.13 0.03 -0.55 8.43 8.04 2wwbB1 GLY 68 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 2wwbB1 GLY 68 HA3 -0.01 0.32 0.35 -0.51 4.01 4.16