============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 -3.628 14.925 -7.295 -99.200 -91.000 TYR 11 0.840 -1.831 9.792 3.393 -99.200 -91.000 HIS 15 0.900 2.165 4.839 9.332 -99.200 -91.000 PHE 21 1.000 -4.443 14.601 1.943 -99.200 -91.000 HIS 33 0.900 8.022 17.445 11.655 -99.200 -91.000 TRP 36 1.040 5.634 12.273 4.217 -99.200 -91.000 TRP6 36 1.020 3.605 11.181 3.545 -99.200 -91.000 TRP 37 1.040 4.671 19.674 5.057 -99.200 -91.000 TRP6 37 1.020 3.469 20.813 3.324 -99.200 -91.000 PHE 49 1.000 3.415 13.711 11.017 -99.200 -91.000 TYR 54 0.840 -1.737 11.787 -2.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wa7A13 GLN 9 H -0.09 -0.02 0.11 -0.55 8.47 7.92 1wa7A13 GLN 9 HA -0.08 -0.05 0.16 -0.75 4.36 3.64 1wa7A13 GLN 9 HB2 -0.16 -0.05 -0.01 -0.04 2.15 1.88 1wa7A13 GLN 9 HB3 -0.13 -0.09 0.00 -0.04 2.02 1.76 1wa7A13 GLN 9 HG2 -0.11 -0.01 0.01 -0.04 2.40 2.25 1wa7A13 GLN 9 HG3 -0.08 0.00 0.05 -0.04 2.39 2.32 1wa7A13 GLN 9 HE21 -0.09 -0.01 0.01 -0.04 6.97 6.84 1wa7A13 GLN 9 HE22 -0.07 0.00 0.02 -0.04 7.69 7.60 1wa7A13 GLY 10 H -0.08 0.11 0.03 -0.55 8.43 7.94 1wa7A13 GLY 10 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 1wa7A13 GLY 10 HA3 -0.06 0.32 0.78 -0.51 4.01 4.54 1wa7A13 ASP 11 H -0.06 0.45 0.20 -0.55 8.40 8.44 1wa7A13 ASP 11 HA -0.04 0.13 0.69 -0.75 4.63 4.66 1wa7A13 ASP 11 HB2 -0.13 -0.04 -0.17 -0.04 2.71 2.33 1wa7A13 ASP 11 HB3 -0.07 0.03 -0.06 -0.04 2.70 2.56 1wa7A13 ILE 12 H -0.02 0.15 0.18 -0.55 8.25 8.01 1wa7A13 ILE 12 HA 0.00 0.17 1.09 -0.75 4.18 4.69 1wa7A13 ILE 12 HB -0.01 0.03 0.12 -0.04 1.89 1.99 1wa7A13 ILE 12 HG12 -0.02 -0.11 -0.16 -0.04 1.49 1.16 1wa7A13 ILE 12 HG13 -0.01 0.03 -0.05 -0.04 1.21 1.14 1wa7A13 ILE 12 HG23 -0.01 0.04 -0.00 -0.04 0.93 0.92 1wa7A13 ILE 12 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 1wa7A13 VAL 13 H 0.01 0.65 0.40 -0.55 8.24 8.75 1wa7A13 VAL 13 HA 0.02 0.07 0.97 -0.75 4.13 4.43 1wa7A13 VAL 13 HB 0.04 0.06 -0.20 -0.04 2.12 1.97 1wa7A13 VAL 13 HG13 0.19 0.01 -0.35 -0.04 0.97 0.78 1wa7A13 VAL 13 HG23 0.11 -0.04 -0.17 -0.04 0.95 0.81 1wa7A13 VAL 14 H -0.03 0.82 0.31 -0.55 8.24 8.79 1wa7A13 VAL 14 HA -0.07 0.18 1.13 -0.75 4.13 4.61 1wa7A13 VAL 14 HB -0.03 -0.05 -0.13 -0.04 2.12 1.86 1wa7A13 VAL 14 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 1wa7A13 VAL 14 HG23 -0.05 0.04 -0.25 -0.04 0.95 0.65 1wa7A13 ALA 15 H -0.12 1.02 0.24 -0.55 8.40 9.00 1wa7A13 ALA 15 HA -0.24 -0.04 0.40 -0.75 4.34 3.70 1wa7A13 ALA 15 HB3 -0.11 -0.01 -0.09 -0.04 1.41 1.15 1wa7A13 LEU 16 H -0.02 0.44 0.09 -0.55 8.37 8.33 1wa7A13 LEU 16 HA -0.31 0.04 0.82 -0.75 4.35 4.14 1wa7A13 LEU 16 HB2 -0.34 0.19 0.16 -0.04 1.64 1.61 1wa7A13 LEU 16 HB3 -0.67 -0.08 0.14 -0.04 1.64 0.99 1wa7A13 LEU 16 HG -0.07 -0.03 0.13 -0.04 1.64 1.63 1wa7A13 LEU 16 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1wa7A13 LEU 16 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 1wa7A13 TYR 17 H 0.11 0.11 -0.06 -0.55 8.29 7.90 1wa7A13 TYR 17 HA 0.03 0.10 0.61 -0.75 4.56 4.55 1wa7A13 TYR 17 HB2 0.19 -0.02 -0.05 -0.04 3.06 3.14 1wa7A13 TYR 17 HB3 0.06 0.03 0.08 -0.04 2.98 3.11 1wa7A13 TYR 17 HD2 0.21 -0.02 0.03 -0.04 7.15 7.32 1wa7A13 TYR 17 HE2 0.07 0.03 -0.00 -0.04 6.85 6.90 1wa7A13 PRO 18 HA -0.11 0.33 0.67 -0.51 4.44 4.82 1wa7A13 PRO 18 HB2 -0.16 0.00 0.03 -0.04 2.28 2.11 1wa7A13 PRO 18 HB3 -0.07 -0.04 0.20 -0.04 2.02 2.07 1wa7A13 PRO 18 HG2 -0.09 0.07 0.06 -0.04 2.03 2.03 1wa7A13 PRO 18 HG3 -0.03 0.06 0.09 -0.04 2.03 2.12 1wa7A13 PRO 18 HD2 0.11 0.16 0.24 -0.04 3.68 4.14 1wa7A13 PRO 18 HD3 0.03 0.02 0.20 -0.04 3.65 3.85 1wa7A13 TYR 19 H -0.72 0.41 0.39 -0.55 8.29 7.81 1wa7A13 TYR 19 HA -1.16 0.22 0.77 -0.75 4.56 3.63 1wa7A13 TYR 19 HB2 -2.07 0.05 0.16 -0.04 3.06 1.15 1wa7A13 TYR 19 HB3 -1.13 -0.16 0.26 -0.04 2.98 1.91 1wa7A13 TYR 19 HD2 0.24 0.04 -0.01 -0.04 7.15 7.38 1wa7A13 TYR 19 HE2 0.49 -0.08 0.05 -0.04 6.85 7.27 1wa7A13 ASP 20 H -0.29 0.04 0.01 -0.55 8.40 7.62 1wa7A13 ASP 20 HA -0.17 0.03 0.30 -0.75 4.63 4.04 1wa7A13 ASP 20 HB2 -0.26 0.06 -0.08 -0.04 2.71 2.39 1wa7A13 ASP 20 HB3 -0.49 -0.07 0.33 -0.04 2.70 2.42 1wa7A13 GLY 21 H -0.66 0.16 -0.46 -0.55 8.43 6.92 1wa7A13 GLY 21 HA2 0.10 0.14 0.41 -0.51 4.01 4.15 1wa7A13 GLY 21 HA3 0.41 -0.08 0.20 -0.51 4.01 4.03 1wa7A13 ILE 22 H 0.22 -0.07 0.10 -0.55 8.25 7.95 1wa7A13 ILE 22 HA -0.01 0.28 0.86 -0.75 4.18 4.56 1wa7A13 ILE 22 HB 0.07 -0.05 0.04 -0.04 1.89 1.90 1wa7A13 ILE 22 HG12 -0.07 0.06 -0.06 -0.04 1.49 1.38 1wa7A13 ILE 22 HG13 -0.13 -0.03 -0.41 -0.04 1.21 0.60 1wa7A13 ILE 22 HG23 -0.05 0.01 0.00 -0.04 0.93 0.86 1wa7A13 ILE 22 HD13 -0.05 -0.01 0.05 -0.04 0.88 0.83 1wa7A13 HIS 23 H 0.27 -0.12 0.16 -0.55 8.41 8.18 1wa7A13 HIS 23 HA -0.00 0.21 0.54 -0.75 4.63 4.63 1wa7A13 HIS 23 HB2 0.04 -0.05 0.21 -0.04 3.26 3.42 1wa7A13 HIS 23 HB3 0.01 -0.18 0.09 -0.04 3.20 3.08 1wa7A13 HIS 23 HD2 -0.06 0.01 0.06 -0.04 6.97 6.94 1wa7A13 HIS 23 HE1 -0.13 0.02 -0.00 -0.04 7.75 7.60 1wa7A13 PRO 24 HA 0.04 0.16 0.38 -0.51 4.44 4.51 1wa7A13 PRO 24 HB2 0.04 0.05 0.05 -0.04 2.28 2.37 1wa7A13 PRO 24 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1wa7A13 PRO 24 HG2 0.07 0.01 0.03 -0.04 2.03 2.10 1wa7A13 PRO 24 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1wa7A13 PRO 24 HD2 0.09 0.01 0.25 -0.04 3.68 3.99 1wa7A13 PRO 24 HD3 -0.11 0.22 0.23 -0.04 3.65 3.95 1wa7A13 ASP 25 H 0.16 -0.11 -0.44 -0.55 8.40 7.46 1wa7A13 ASP 25 HA 0.09 0.27 0.83 -0.75 4.63 5.07 1wa7A13 ASP 25 HB2 0.12 -0.06 0.01 -0.04 2.71 2.73 1wa7A13 ASP 25 HB3 0.16 -0.06 -0.06 -0.04 2.70 2.70 1wa7A13 ASP 26 H 0.18 -0.06 -0.17 -0.55 8.40 7.80 1wa7A13 ASP 26 HA 0.17 -0.16 0.48 -0.75 4.63 4.37 1wa7A13 ASP 26 HB2 0.27 -0.01 0.16 -0.04 2.71 3.10 1wa7A13 ASP 26 HB3 0.31 0.04 -0.11 -0.04 2.70 2.90 1wa7A13 LEU 27 H 0.09 0.13 0.06 -0.55 8.37 8.11 1wa7A13 LEU 27 HA 0.10 0.17 0.57 -0.75 4.35 4.43 1wa7A13 LEU 27 HB2 0.08 0.06 -0.25 -0.04 1.64 1.49 1wa7A13 LEU 27 HB3 0.11 0.02 -0.10 -0.04 1.64 1.62 1wa7A13 LEU 27 HG 0.10 -0.01 -0.28 -0.04 1.64 1.40 1wa7A13 LEU 27 HD13 0.29 -0.01 -0.65 -0.04 0.93 0.52 1wa7A13 LEU 27 HD23 0.10 0.06 -0.13 -0.04 0.89 0.88 1wa7A13 SER 28 H 0.09 0.21 0.06 -0.55 8.46 8.27 1wa7A13 SER 28 HA 0.05 -0.05 0.43 -0.75 4.49 4.17 1wa7A13 SER 28 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.79 1wa7A13 SER 28 HB3 0.06 0.11 -0.03 -0.04 3.93 4.03 1wa7A13 PHE 29 H -0.46 0.02 0.26 -0.55 8.34 7.60 1wa7A13 PHE 29 HA 0.02 0.16 0.73 -0.75 4.62 4.77 1wa7A13 PHE 29 HB2 -0.00 0.05 -0.02 -0.04 3.15 3.14 1wa7A13 PHE 29 HB3 0.01 0.06 -0.27 -0.04 3.06 2.82 1wa7A13 PHE 29 HD2 -0.03 0.13 -0.38 -0.04 7.28 6.96 1wa7A13 PHE 29 HE2 -0.12 0.17 0.01 -0.04 7.38 7.40 1wa7A13 PHE 29 HZ 0.33 -0.04 0.06 -0.04 7.32 7.63 1wa7A13 LYS 30 H 0.18 0.15 0.10 -0.55 8.42 8.30 1wa7A13 LYS 30 HA 0.03 0.09 0.86 -0.75 4.32 4.55 1wa7A13 LYS 30 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 1wa7A13 LYS 30 HB3 0.03 0.20 -0.01 -0.04 1.79 1.98 1wa7A13 LYS 30 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1wa7A13 LYS 30 HG3 -0.00 -0.04 0.13 -0.04 1.46 1.51 1wa7A13 LYS 30 HD2 -0.04 -0.03 -0.13 -0.04 1.69 1.45 1wa7A13 LYS 30 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.48 1wa7A13 LYS 30 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 1wa7A13 LYS 30 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 1wa7A13 LYS 31 H 0.02 0.11 -0.02 -0.55 8.42 7.98 1wa7A13 LYS 31 HA -0.03 0.04 -0.26 -0.75 4.32 3.32 1wa7A13 LYS 31 HB2 -0.04 -0.01 -0.12 -0.04 1.87 1.65 1wa7A13 LYS 31 HB3 -0.16 0.29 -0.22 -0.04 1.79 1.66 1wa7A13 LYS 31 HG2 0.02 0.18 0.11 -0.04 1.46 1.72 1wa7A13 LYS 31 HG3 0.02 -0.24 -0.02 -0.04 1.46 1.19 1wa7A13 LYS 31 HD2 0.03 0.01 0.08 -0.04 1.69 1.76 1wa7A13 LYS 31 HD3 0.01 -0.10 0.08 -0.04 1.68 1.62 1wa7A13 LYS 31 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1wa7A13 LYS 31 HE3 -0.01 0.09 -0.00 -0.04 2.99 3.02 1wa7A13 GLY 32 H -0.09 0.67 0.28 -0.55 8.43 8.75 1wa7A13 GLY 32 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1wa7A13 GLY 32 HA3 -0.05 0.01 0.33 -0.51 4.01 3.79 1wa7A13 GLU 33 H 0.00 0.22 -1.11 -0.55 8.60 7.17 1wa7A13 GLU 33 HA 0.01 0.05 0.50 -0.75 4.29 4.10 1wa7A13 GLU 33 HB2 0.06 -0.02 0.01 -0.04 2.09 2.10 1wa7A13 GLU 33 HB3 0.07 0.03 0.07 -0.04 1.99 2.11 1wa7A13 GLU 33 HG2 0.08 -0.05 -0.04 -0.04 2.34 2.29 1wa7A13 GLU 33 HG3 0.02 0.01 0.11 -0.04 2.34 2.44 1wa7A13 LYS 34 H -0.00 0.11 0.23 -0.55 8.42 8.20 1wa7A13 LYS 34 HA -0.04 0.19 0.93 -0.75 4.32 4.64 1wa7A13 LYS 34 HB2 -0.01 -0.05 0.19 -0.04 1.87 1.96 1wa7A13 LYS 34 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1wa7A13 LYS 34 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 1wa7A13 LYS 34 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1wa7A13 LYS 34 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1wa7A13 LYS 34 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 1wa7A13 LYS 34 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1wa7A13 LYS 34 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1wa7A13 MET 35 H -0.05 0.80 0.43 -0.55 8.47 9.11 1wa7A13 MET 35 HA -0.01 0.25 0.92 -0.75 4.52 4.92 1wa7A13 MET 35 HB2 -0.14 0.01 -0.12 -0.04 2.15 1.86 1wa7A13 MET 35 HB3 -0.05 -0.07 -0.14 -0.04 2.03 1.73 1wa7A13 MET 35 HG2 -0.02 -0.02 -0.25 -0.04 2.63 2.30 1wa7A13 MET 35 HG3 0.00 0.09 -0.10 -0.04 2.56 2.51 1wa7A13 MET 35 HE3 -0.82 -0.01 -0.23 -0.04 2.10 1.00 1wa7A13 LYS 36 H 0.00 0.34 0.31 -0.55 8.42 8.52 1wa7A13 LYS 36 HA 0.01 0.20 1.08 -0.75 4.32 4.85 1wa7A13 LYS 36 HB2 -0.00 0.02 -0.00 -0.04 1.87 1.85 1wa7A13 LYS 36 HB3 0.00 -0.04 0.18 -0.04 1.79 1.88 1wa7A13 LYS 36 HG2 -0.00 0.10 -0.40 -0.04 1.46 1.11 1wa7A13 LYS 36 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.33 1wa7A13 LYS 36 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 1wa7A13 LYS 36 HD3 -0.00 -0.03 -0.15 -0.04 1.68 1.45 1wa7A13 LYS 36 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1wa7A13 LYS 36 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1wa7A13 VAL 37 H 0.04 0.47 0.22 -0.55 8.24 8.41 1wa7A13 VAL 37 HA 0.11 0.09 0.54 -0.75 4.13 4.12 1wa7A13 VAL 37 HB 0.49 -0.01 -0.19 -0.04 2.12 2.37 1wa7A13 VAL 37 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 1wa7A13 VAL 37 HG23 -0.15 -0.02 -0.43 -0.04 0.95 0.30 1wa7A13 LEU 38 H 0.02 0.49 0.25 -0.55 8.37 8.58 1wa7A13 LEU 38 HA -0.03 0.11 0.63 -0.75 4.35 4.32 1wa7A13 LEU 38 HB2 -0.02 -0.00 0.16 -0.04 1.64 1.73 1wa7A13 LEU 38 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.63 1wa7A13 LEU 38 HG -0.01 -0.05 -0.08 -0.04 1.64 1.45 1wa7A13 LEU 38 HD13 -0.02 0.08 -0.04 -0.04 0.93 0.92 1wa7A13 LEU 38 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1wa7A13 GLU 39 H -0.00 0.11 0.04 -0.55 8.60 8.20 1wa7A13 GLU 39 HA -0.13 0.22 0.68 -0.75 4.29 4.30 1wa7A13 GLU 39 HB2 -0.05 -0.08 -0.00 -0.04 2.09 1.92 1wa7A13 GLU 39 HB3 -0.20 -0.01 -0.09 -0.04 1.99 1.65 1wa7A13 GLU 39 HG2 -0.09 -0.05 0.01 -0.04 2.34 2.17 1wa7A13 GLU 39 HG3 -0.08 0.33 0.18 -0.04 2.34 2.73 1wa7A13 GLU 40 H -0.24 0.24 0.04 -0.55 8.60 8.09 1wa7A13 GLU 40 HA 0.04 -0.03 0.68 -0.75 4.29 4.22 1wa7A13 GLU 40 HB2 -0.51 0.03 0.06 -0.04 2.09 1.63 1wa7A13 GLU 40 HB3 -0.69 0.09 -0.14 -0.04 1.99 1.21 1wa7A13 GLU 40 HG2 -3.77 0.02 -0.14 -0.04 2.34 -1.59 1wa7A13 GLU 40 HG3 -1.05 -0.06 -0.26 -0.04 2.34 0.92 1wa7A13 HIS 41 H 0.64 0.03 -0.13 -0.55 8.41 8.40 1wa7A13 HIS 41 HA 0.14 0.26 0.71 -0.75 4.63 4.99 1wa7A13 HIS 41 HB2 0.39 -0.01 0.19 -0.04 3.26 3.80 1wa7A13 HIS 41 HB3 0.21 -0.08 0.23 -0.04 3.20 3.52 1wa7A13 HIS 41 HD2 0.41 0.06 0.08 -0.04 6.97 7.48 1wa7A13 HIS 41 HE1 0.12 0.02 -0.03 -0.04 7.75 7.81 1wa7A13 GLY 42 H 0.38 0.10 0.15 -0.55 8.43 8.51 1wa7A13 GLY 42 HA2 0.20 0.03 0.32 -0.51 4.01 4.05 1wa7A13 GLY 42 HA3 0.18 0.24 0.65 -0.51 4.01 4.57 1wa7A13 GLU 43 H 0.42 -0.26 0.06 -0.55 8.60 8.27 1wa7A13 GLU 43 HA 0.27 0.16 0.34 -0.75 4.29 4.30 1wa7A13 GLU 43 HB2 0.19 0.07 -0.48 -0.04 2.09 1.84 1wa7A13 GLU 43 HB3 0.18 -0.04 -0.04 -0.04 1.99 2.05 1wa7A13 GLU 43 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1wa7A13 GLU 43 HG3 -0.08 -0.11 0.18 -0.04 2.34 2.29 1wa7A13 TRP 44 H 0.51 -0.20 0.07 -0.55 7.97 7.80 1wa7A13 TRP 44 HA -0.22 0.27 0.94 -0.75 4.62 4.86 1wa7A13 TRP 44 HB2 0.06 -0.07 0.13 -0.04 3.23 3.31 1wa7A13 TRP 44 HB3 0.17 0.03 -0.06 -0.04 3.23 3.32 1wa7A13 TRP 44 HD1 0.00 -0.13 -0.29 -0.04 7.22 6.76 1wa7A13 TRP 44 HE1 -0.02 0.04 -0.06 -0.04 10.20 10.11 1wa7A13 TRP 44 HE3 -0.04 0.00 -0.37 -0.04 7.59 7.14 1wa7A13 TRP 44 HZ2 0.02 0.04 0.01 -0.04 7.44 7.46 1wa7A13 TRP 44 HZ3 -0.08 0.04 -0.01 -0.04 7.13 7.04 1wa7A13 TRP 44 HH2 0.36 0.04 0.03 -0.04 7.19 7.59 1wa7A13 TRP 45 H -0.79 0.38 0.13 -0.55 7.97 7.14 1wa7A13 TRP 45 HA 0.21 0.17 0.91 -0.75 4.62 5.16 1wa7A13 TRP 45 HB2 -0.01 -0.02 -0.19 -0.04 3.23 2.97 1wa7A13 TRP 45 HB3 0.00 0.19 -0.19 -0.04 3.23 3.19 1wa7A13 TRP 45 HD1 0.14 -0.35 -0.34 -0.04 7.22 6.63 1wa7A13 TRP 45 HE1 0.00 0.06 -0.28 -0.04 10.20 9.94 1wa7A13 TRP 45 HE3 -0.06 -0.04 -0.22 -0.04 7.59 7.24 1wa7A13 TRP 45 HZ2 -0.05 0.06 -0.05 -0.04 7.44 7.36 1wa7A13 TRP 45 HZ3 -0.07 -0.01 -0.24 -0.04 7.13 6.77 1wa7A13 TRP 45 HH2 -0.06 0.08 -0.10 -0.04 7.19 7.07 1wa7A13 LYS 46 H -0.01 0.31 0.25 -0.55 8.42 8.42 1wa7A13 LYS 46 HA -0.26 0.17 0.74 -0.75 4.32 4.21 1wa7A13 LYS 46 HB2 -0.76 -0.03 0.12 -0.04 1.87 1.17 1wa7A13 LYS 46 HB3 -0.22 -0.01 0.14 -0.04 1.79 1.66 1wa7A13 LYS 46 HG2 -0.21 0.16 -0.33 -0.04 1.46 1.04 1wa7A13 LYS 46 HG3 -0.85 -0.14 -0.44 -0.04 1.46 -0.01 1wa7A13 LYS 46 HD2 -0.18 -0.03 -0.10 -0.04 1.69 1.34 1wa7A13 LYS 46 HD3 -0.22 -0.02 -0.05 -0.04 1.68 1.35 1wa7A13 LYS 46 HE2 -0.06 -0.00 -0.24 -0.04 2.99 2.64 1wa7A13 LYS 46 HE3 -0.01 0.17 -0.29 -0.04 2.99 2.82 1wa7A13 ALA 47 H 0.00 0.33 0.34 -0.55 8.40 8.52 1wa7A13 ALA 47 HA 0.03 0.29 1.02 -0.75 4.34 4.93 1wa7A13 ALA 47 HB3 0.03 -0.04 -0.25 -0.04 1.41 1.10 1wa7A13 LYS 48 H 0.01 0.16 0.35 -0.55 8.42 8.40 1wa7A13 LYS 48 HA 0.02 0.46 1.20 -0.75 4.32 5.25 1wa7A13 LYS 48 HB2 0.01 0.04 -0.05 -0.04 1.87 1.82 1wa7A13 LYS 48 HB3 0.01 -0.10 0.14 -0.04 1.79 1.80 1wa7A13 LYS 48 HG2 0.02 0.07 -0.16 -0.04 1.46 1.34 1wa7A13 LYS 48 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1wa7A13 LYS 48 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.49 1wa7A13 LYS 48 HD3 0.01 -0.00 -0.37 -0.04 1.68 1.28 1wa7A13 LYS 48 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1wa7A13 LYS 48 HE3 0.01 0.04 -0.08 -0.04 2.99 2.92 1wa7A13 SER 49 H 0.04 1.08 0.41 -0.55 8.46 9.43 1wa7A13 SER 49 HA 0.04 0.15 0.67 -0.75 4.49 4.59 1wa7A13 SER 49 HB2 0.07 0.12 0.16 -0.04 3.95 4.26 1wa7A13 SER 49 HB3 0.04 -0.26 0.22 -0.04 3.93 3.90 1wa7A13 LEU 50 H 0.02 0.41 0.34 -0.55 8.37 8.59 1wa7A13 LEU 50 HA 0.01 0.09 0.43 -0.75 4.35 4.13 1wa7A13 LEU 50 HB2 0.01 0.11 0.21 -0.04 1.64 1.93 1wa7A13 LEU 50 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 1wa7A13 LEU 50 HG 0.01 -0.00 0.02 -0.04 1.64 1.62 1wa7A13 LEU 50 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.84 1wa7A13 LEU 50 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1wa7A13 LEU 51 H 0.03 -0.05 -0.45 -0.55 8.37 7.35 1wa7A13 LEU 51 HA 0.02 0.08 0.37 -0.75 4.35 4.06 1wa7A13 LEU 51 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1wa7A13 LEU 51 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 1wa7A13 LEU 51 HG 0.02 0.07 -0.05 -0.04 1.64 1.63 1wa7A13 LEU 51 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1wa7A13 LEU 51 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 1wa7A13 THR 52 H 0.02 -0.05 -0.15 -0.55 8.28 7.56 1wa7A13 THR 52 HA 0.01 0.18 0.42 -0.75 4.39 4.25 1wa7A13 THR 52 HB 0.01 0.14 -0.05 -0.04 4.32 4.38 1wa7A13 THR 52 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1wa7A13 LYS 53 H 0.02 0.27 0.07 -0.55 8.42 8.23 1wa7A13 LYS 53 HA 0.01 0.04 0.28 -0.75 4.32 3.89 1wa7A13 LYS 53 HB2 0.01 0.21 0.55 -0.04 1.87 2.60 1wa7A13 LYS 53 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1wa7A13 LYS 53 HG2 0.01 -0.04 -0.11 -0.04 1.46 1.28 1wa7A13 LYS 53 HG3 0.01 -0.20 -0.86 -0.04 1.46 0.37 1wa7A13 LYS 53 HD2 0.01 0.23 0.05 -0.04 1.69 1.93 1wa7A13 LYS 53 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 1wa7A13 LYS 53 HE2 0.01 -0.04 -0.16 -0.04 2.99 2.76 1wa7A13 LYS 53 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1wa7A13 LYS 54 H 0.03 0.14 0.21 -0.55 8.42 8.24 1wa7A13 LYS 54 HA 0.03 0.21 0.66 -0.75 4.32 4.46 1wa7A13 LYS 54 HB2 0.04 -0.11 0.15 -0.04 1.87 1.92 1wa7A13 LYS 54 HB3 0.06 -0.04 0.03 -0.04 1.79 1.79 1wa7A13 LYS 54 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 1wa7A13 LYS 54 HG3 0.04 0.08 0.04 -0.04 1.46 1.59 1wa7A13 LYS 54 HD2 0.03 0.09 -0.06 -0.04 1.69 1.70 1wa7A13 LYS 54 HD3 0.03 -0.10 -0.15 -0.04 1.68 1.42 1wa7A13 LYS 54 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.89 1wa7A13 LYS 54 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1wa7A13 GLU 55 H 0.03 0.24 0.18 -0.55 8.60 8.51 1wa7A13 GLU 55 HA 0.02 0.35 1.16 -0.75 4.29 5.06 1wa7A13 GLU 55 HB2 0.02 -0.00 0.16 -0.04 2.09 2.22 1wa7A13 GLU 55 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 1wa7A13 GLU 55 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 1wa7A13 GLU 55 HG3 0.01 -0.04 -0.41 -0.04 2.34 1.86 1wa7A13 GLY 56 H 0.02 0.52 0.23 -0.55 8.43 8.65 1wa7A13 GLY 56 HA2 0.09 0.01 0.29 -0.51 4.01 3.89 1wa7A13 GLY 56 HA3 0.07 0.24 0.69 -0.51 4.01 4.50 1wa7A13 PHE 57 H 0.28 0.15 0.14 -0.55 8.34 8.36 1wa7A13 PHE 57 HA 0.13 0.09 0.36 -0.75 4.62 4.44 1wa7A13 PHE 57 HB2 0.01 -0.08 0.11 -0.04 3.15 3.15 1wa7A13 PHE 57 HB3 0.20 0.01 -0.15 -0.04 3.06 3.08 1wa7A13 PHE 57 HD2 0.13 0.02 -0.17 -0.04 7.28 7.22 1wa7A13 PHE 57 HE2 0.06 0.04 0.04 -0.04 7.38 7.48 1wa7A13 PHE 57 HZ -0.08 0.01 0.01 -0.04 7.32 7.22 1wa7A13 ILE 58 H 0.12 1.08 0.34 -0.55 8.25 9.24 1wa7A13 ILE 58 HA 0.08 0.20 0.96 -0.75 4.18 4.66 1wa7A13 ILE 58 HB -0.20 0.01 -0.02 -0.04 1.89 1.64 1wa7A13 ILE 58 HG12 0.02 -0.01 0.08 -0.04 1.49 1.54 1wa7A13 ILE 58 HG13 -0.27 -0.14 0.11 -0.04 1.21 0.87 1wa7A13 ILE 58 HG23 0.09 -0.01 -0.26 -0.04 0.93 0.71 1wa7A13 ILE 58 HD13 -0.11 -0.01 -0.24 -0.04 0.88 0.47 1wa7A13 PRO 59 HA -1.67 0.17 0.66 -0.51 4.44 3.08 1wa7A13 PRO 59 HB2 -0.85 -0.15 0.13 -0.04 2.28 1.37 1wa7A13 PRO 59 HB3 -2.45 0.10 0.16 -0.04 2.02 -0.21 1wa7A13 PRO 59 HG2 0.26 -0.10 0.22 -0.04 2.03 2.37 1wa7A13 PRO 59 HG3 0.39 0.13 0.16 -0.04 2.03 2.66 1wa7A13 PRO 59 HD2 0.44 0.10 0.26 -0.04 3.68 4.44 1wa7A13 PRO 59 HD3 -0.16 0.20 0.23 -0.04 3.65 3.88 1wa7A13 SER 60 H -1.04 0.57 0.32 -0.55 8.46 7.76 1wa7A13 SER 60 HA -1.34 0.07 0.32 -0.75 4.49 2.78 1wa7A13 SER 60 HB2 -0.32 -0.09 0.03 -0.04 3.95 3.52 1wa7A13 SER 60 HB3 -0.24 0.02 0.12 -0.04 3.93 3.79 1wa7A13 ASN 61 H -0.53 -0.17 -0.91 -0.55 8.53 6.38 1wa7A13 ASN 61 HA -0.13 0.22 0.79 -0.75 4.76 4.89 1wa7A13 ASN 61 HB2 -0.21 0.02 0.00 -0.04 2.88 2.65 1wa7A13 ASN 61 HB3 -0.40 -0.12 0.08 -0.04 2.79 2.30 1wa7A13 ASN 61 HD21 -0.67 -0.07 -0.01 -0.04 7.03 6.24 1wa7A13 ASN 61 HD22 -0.48 0.02 -0.09 -0.04 7.74 7.15 1wa7A13 TYR 62 H -0.22 -0.04 0.04 -0.55 8.29 7.52 1wa7A13 TYR 62 HA 0.30 0.04 0.36 -0.75 4.56 4.50 1wa7A13 TYR 62 HB2 0.32 -0.04 0.19 -0.04 3.06 3.49 1wa7A13 TYR 62 HB3 0.56 0.03 -0.03 -0.04 2.98 3.50 1wa7A13 TYR 62 HD2 0.47 -0.06 0.05 -0.04 7.15 7.57 1wa7A13 TYR 62 HE2 0.06 -0.01 0.07 -0.04 6.85 6.94 1wa7A13 VAL 63 H -0.10 0.14 -0.11 -0.55 8.24 7.62 1wa7A13 VAL 63 HA -0.11 -0.00 0.68 -0.75 4.13 3.94 1wa7A13 VAL 63 HB -0.20 0.01 -0.38 -0.04 2.12 1.50 1wa7A13 VAL 63 HG13 -0.77 -0.03 -0.14 -0.04 0.97 -0.02 1wa7A13 VAL 63 HG23 -0.26 0.01 -0.29 -0.04 0.95 0.36 1wa7A13 ALA 64 H -0.05 0.78 0.34 -0.55 8.40 8.93 1wa7A13 ALA 64 HA 0.05 0.18 0.82 -0.75 4.34 4.63 1wa7A13 ALA 64 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 1wa7A13 LYS 65 H 0.05 0.14 0.16 -0.55 8.42 8.21 1wa7A13 LYS 65 HA 0.04 0.07 0.65 -0.75 4.32 4.32 1wa7A13 LYS 65 HB2 0.04 0.01 0.12 -0.04 1.87 2.01 1wa7A13 LYS 65 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1wa7A13 LYS 65 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1wa7A13 LYS 65 HG3 0.00 0.08 0.18 -0.04 1.46 1.69 1wa7A13 LYS 65 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1wa7A13 LYS 65 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1wa7A13 LYS 65 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1wa7A13 LYS 65 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1wa7A13 LEU 66 H 0.00 0.10 0.35 -0.55 8.37 8.27 1wa7A13 LEU 66 HA -0.00 0.19 0.81 -0.75 4.35 4.59 1wa7A13 LEU 66 HB2 -0.01 0.01 -0.18 -0.04 1.64 1.42 1wa7A13 LEU 66 HB3 -0.01 0.05 -0.06 -0.04 1.64 1.58 1wa7A13 LEU 66 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 1wa7A13 LEU 66 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1wa7A13 LEU 66 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1wa7A13 ASN 67 H -0.01 -0.09 0.26 -0.55 8.53 8.14 1wa7A13 ASN 67 HA -0.01 -0.03 0.37 -0.75 4.76 4.33 1wa7A13 ASN 67 HB2 -0.01 0.35 0.36 -0.04 2.88 3.54 1wa7A13 ASN 67 HB3 -0.01 -0.10 0.19 -0.04 2.79 2.83 1wa7A13 ASN 67 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 1wa7A13 ASN 67 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1wa7A13 THR 68 H -0.01 0.10 0.10 -0.55 8.28 7.92 1wa7A13 THR 68 HA -0.01 0.17 0.48 -0.75 4.39 4.28 1wa7A13 THR 68 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1wa7A13 THR 68 HG23 -0.01 0.01 0.08 -0.04 1.22 1.25