============================================================================= 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 -3.857 15.034 -7.535 -99.200 -91.000 TYR 11 0.840 -2.039 9.881 3.280 -99.200 -91.000 HIS 15 0.900 2.190 5.539 8.170 -99.200 -91.000 PHE 21 1.000 -4.659 14.571 1.978 -99.200 -91.000 HIS 33 0.900 7.851 17.586 12.187 -99.200 -91.000 TRP 36 1.040 5.446 11.921 4.458 -99.200 -91.000 TRP6 36 1.020 3.398 10.880 3.775 -99.200 -91.000 TRP 37 1.040 4.732 19.314 5.082 -99.200 -91.000 TRP6 37 1.020 3.597 20.500 3.336 -99.200 -91.000 PHE 49 1.000 3.229 13.579 11.088 -99.200 -91.000 TYR 54 0.840 -1.839 11.927 -2.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wa7A17 GLN 9 H -0.01 0.01 0.05 -0.55 8.47 7.98 1wa7A17 GLN 9 HA -0.01 -0.05 0.10 -0.75 4.36 3.64 1wa7A17 GLN 9 HB2 -0.01 -0.09 0.11 -0.04 2.15 2.11 1wa7A17 GLN 9 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1wa7A17 GLN 9 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 1wa7A17 GLN 9 HG3 -0.02 0.01 -0.15 -0.04 2.39 2.20 1wa7A17 GLN 9 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 1wa7A17 GLN 9 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.61 1wa7A17 GLY 10 H -0.02 0.19 0.09 -0.55 8.43 8.15 1wa7A17 GLY 10 HA2 -0.03 0.19 0.54 -0.51 4.01 4.20 1wa7A17 GLY 10 HA3 -0.03 0.03 0.27 -0.51 4.01 3.77 1wa7A17 ASP 11 H -0.05 0.28 0.13 -0.55 8.40 8.22 1wa7A17 ASP 11 HA -0.04 0.11 0.74 -0.75 4.63 4.69 1wa7A17 ASP 11 HB2 -0.09 -0.01 0.14 -0.04 2.71 2.71 1wa7A17 ASP 11 HB3 -0.07 0.04 -0.03 -0.04 2.70 2.60 1wa7A17 ILE 12 H -0.02 0.18 0.20 -0.55 8.25 8.06 1wa7A17 ILE 12 HA -0.00 0.08 0.85 -0.75 4.18 4.36 1wa7A17 ILE 12 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1wa7A17 ILE 12 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 1wa7A17 ILE 12 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.15 1wa7A17 ILE 12 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.89 1wa7A17 ILE 12 HD13 -0.01 -0.00 -0.30 -0.04 0.88 0.53 1wa7A17 VAL 13 H 0.00 0.90 0.51 -0.55 8.24 9.10 1wa7A17 VAL 13 HA 0.01 0.08 0.97 -0.75 4.13 4.43 1wa7A17 VAL 13 HB 0.02 0.00 -0.17 -0.04 2.12 1.94 1wa7A17 VAL 13 HG13 0.16 -0.00 -0.34 -0.04 0.97 0.75 1wa7A17 VAL 13 HG23 0.07 -0.04 -0.17 -0.04 0.95 0.77 1wa7A17 VAL 14 H -0.04 0.75 0.43 -0.55 8.24 8.83 1wa7A17 VAL 14 HA -0.08 0.16 1.22 -0.75 4.13 4.68 1wa7A17 VAL 14 HB -0.04 -0.07 -0.06 -0.04 2.12 1.91 1wa7A17 VAL 14 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1wa7A17 VAL 14 HG23 -0.05 0.03 -0.35 -0.04 0.95 0.53 1wa7A17 ALA 15 H -0.13 1.12 0.29 -0.55 8.40 9.13 1wa7A17 ALA 15 HA -0.27 -0.04 0.37 -0.75 4.34 3.65 1wa7A17 ALA 15 HB3 -0.17 -0.01 -0.09 -0.04 1.41 1.10 1wa7A17 LEU 16 H -0.09 0.77 0.32 -0.55 8.37 8.82 1wa7A17 LEU 16 HA -0.30 0.03 0.83 -0.75 4.35 4.16 1wa7A17 LEU 16 HB2 -0.34 0.25 0.19 -0.04 1.64 1.71 1wa7A17 LEU 16 HB3 -0.73 -0.08 0.15 -0.04 1.64 0.94 1wa7A17 LEU 16 HG -0.13 -0.02 0.02 -0.04 1.64 1.46 1wa7A17 LEU 16 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.71 1wa7A17 LEU 16 HD23 -0.13 -0.03 0.01 -0.04 0.89 0.69 1wa7A17 TYR 17 H 0.03 0.14 -0.02 -0.55 8.29 7.88 1wa7A17 TYR 17 HA -0.01 0.10 0.61 -0.75 4.56 4.50 1wa7A17 TYR 17 HB2 0.06 -0.07 -0.04 -0.04 3.06 2.96 1wa7A17 TYR 17 HB3 -0.05 0.05 0.08 -0.04 2.98 3.02 1wa7A17 TYR 17 HD2 0.16 -0.05 0.03 -0.04 7.15 7.25 1wa7A17 TYR 17 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 1wa7A17 PRO 18 HA -0.07 0.27 0.64 -0.51 4.44 4.77 1wa7A17 PRO 18 HB2 -0.15 0.14 0.10 -0.04 2.28 2.33 1wa7A17 PRO 18 HB3 -0.05 -0.09 0.24 -0.04 2.02 2.07 1wa7A17 PRO 18 HG2 -0.10 0.06 0.10 -0.04 2.03 2.05 1wa7A17 PRO 18 HG3 -0.03 0.04 0.12 -0.04 2.03 2.13 1wa7A17 PRO 18 HD2 0.09 0.14 0.25 -0.04 3.68 4.12 1wa7A17 PRO 18 HD3 0.05 0.03 0.22 -0.04 3.65 3.90 1wa7A17 TYR 19 H -0.64 0.37 0.36 -0.55 8.29 7.83 1wa7A17 TYR 19 HA -0.73 0.25 0.92 -0.75 4.56 4.24 1wa7A17 TYR 19 HB2 -0.89 0.02 0.08 -0.04 3.06 2.23 1wa7A17 TYR 19 HB3 -1.67 -0.07 0.19 -0.04 2.98 1.39 1wa7A17 TYR 19 HD2 0.23 -0.00 -0.11 -0.04 7.15 7.22 1wa7A17 TYR 19 HE2 0.49 -0.06 -0.15 -0.04 6.85 7.09 1wa7A17 ASP 20 H -2.39 0.14 0.07 -0.55 8.40 5.67 1wa7A17 ASP 20 HA -0.36 0.23 0.79 -0.75 4.63 4.53 1wa7A17 ASP 20 HB2 -0.55 -0.05 0.17 -0.04 2.71 2.25 1wa7A17 ASP 20 HB3 -0.32 0.01 0.06 -0.04 2.70 2.42 1wa7A17 GLY 21 H -0.13 0.21 -0.12 -0.55 8.43 7.85 1wa7A17 GLY 21 HA2 0.08 0.06 0.25 -0.51 4.01 3.89 1wa7A17 GLY 21 HA3 0.35 -0.04 0.25 -0.51 4.01 4.07 1wa7A17 ILE 22 H 0.08 0.09 0.42 -0.55 8.25 8.29 1wa7A17 ILE 22 HA -0.10 0.21 0.87 -0.75 4.18 4.40 1wa7A17 ILE 22 HB -0.36 -0.03 -0.01 -0.04 1.89 1.45 1wa7A17 ILE 22 HG12 -0.17 0.27 0.17 -0.04 1.49 1.71 1wa7A17 ILE 22 HG13 -0.09 -0.25 0.30 -0.04 1.21 1.12 1wa7A17 ILE 22 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.66 1wa7A17 ILE 22 HD13 -0.26 -0.02 0.04 -0.04 0.88 0.60 1wa7A17 HIS 23 H -0.01 -0.05 0.21 -0.55 8.41 8.01 1wa7A17 HIS 23 HA -0.02 0.20 0.57 -0.75 4.63 4.63 1wa7A17 HIS 23 HB2 0.01 -0.11 0.18 -0.04 3.26 3.30 1wa7A17 HIS 23 HB3 -0.04 0.01 0.16 -0.04 3.20 3.28 1wa7A17 HIS 23 HD2 -0.10 0.06 0.04 -0.04 6.97 6.92 1wa7A17 HIS 23 HE1 -0.32 0.02 0.02 -0.04 7.75 7.43 1wa7A17 PRO 24 HA 0.05 0.16 0.38 -0.51 4.44 4.52 1wa7A17 PRO 24 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1wa7A17 PRO 24 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1wa7A17 PRO 24 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 1wa7A17 PRO 24 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 1wa7A17 PRO 24 HD2 0.14 0.02 0.25 -0.04 3.68 4.05 1wa7A17 PRO 24 HD3 0.07 0.21 0.23 -0.04 3.65 4.12 1wa7A17 ASP 25 H 0.13 -0.07 -0.37 -0.55 8.40 7.54 1wa7A17 ASP 25 HA 0.10 0.29 0.85 -0.75 4.63 5.12 1wa7A17 ASP 25 HB2 0.10 -0.07 0.03 -0.04 2.71 2.74 1wa7A17 ASP 25 HB3 0.23 -0.06 0.01 -0.04 2.70 2.84 1wa7A17 ASP 26 H 0.19 -0.02 -0.21 -0.55 8.40 7.82 1wa7A17 ASP 26 HA 0.25 -0.12 0.49 -0.75 4.63 4.49 1wa7A17 ASP 26 HB2 0.29 0.09 0.12 -0.04 2.71 3.17 1wa7A17 ASP 26 HB3 0.45 0.07 -0.11 -0.04 2.70 3.07 1wa7A17 LEU 27 H 0.14 0.24 0.00 -0.55 8.37 8.20 1wa7A17 LEU 27 HA 0.12 0.17 0.62 -0.75 4.35 4.50 1wa7A17 LEU 27 HB2 0.09 0.06 -0.25 -0.04 1.64 1.50 1wa7A17 LEU 27 HB3 0.13 0.04 -0.12 -0.04 1.64 1.64 1wa7A17 LEU 27 HG 0.11 -0.02 -0.28 -0.04 1.64 1.40 1wa7A17 LEU 27 HD13 0.33 -0.02 -0.67 -0.04 0.93 0.54 1wa7A17 LEU 27 HD23 0.11 0.06 -0.12 -0.04 0.89 0.90 1wa7A17 SER 28 H 0.11 0.19 0.06 -0.55 8.46 8.27 1wa7A17 SER 28 HA 0.06 0.00 0.45 -0.75 4.49 4.25 1wa7A17 SER 28 HB2 0.06 0.03 0.11 -0.04 3.95 4.10 1wa7A17 SER 28 HB3 0.01 0.02 -0.08 -0.04 3.93 3.84 1wa7A17 PHE 29 H -0.47 0.12 0.24 -0.55 8.34 7.67 1wa7A17 PHE 29 HA 0.03 0.13 0.70 -0.75 4.62 4.72 1wa7A17 PHE 29 HB2 0.01 0.03 -0.01 -0.04 3.15 3.13 1wa7A17 PHE 29 HB3 0.02 0.06 -0.27 -0.04 3.06 2.82 1wa7A17 PHE 29 HD2 -0.02 0.13 -0.40 -0.04 7.28 6.95 1wa7A17 PHE 29 HE2 -0.14 0.17 -0.02 -0.04 7.38 7.36 1wa7A17 PHE 29 HZ 0.38 -0.08 0.02 -0.04 7.32 7.61 1wa7A17 LYS 30 H 0.19 0.13 0.11 -0.55 8.42 8.29 1wa7A17 LYS 30 HA 0.05 0.12 0.91 -0.75 4.32 4.64 1wa7A17 LYS 30 HB2 0.05 0.05 0.02 -0.04 1.87 1.95 1wa7A17 LYS 30 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 1wa7A17 LYS 30 HG2 0.00 0.02 -0.25 -0.04 1.46 1.19 1wa7A17 LYS 30 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.34 1wa7A17 LYS 30 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1wa7A17 LYS 30 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1wa7A17 LYS 30 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 1wa7A17 LYS 30 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1wa7A17 LYS 31 H 0.04 0.11 0.00 -0.55 8.42 8.02 1wa7A17 LYS 31 HA -0.02 0.03 -0.22 -0.75 4.32 3.35 1wa7A17 LYS 31 HB2 -0.10 0.19 -0.17 -0.04 1.87 1.75 1wa7A17 LYS 31 HB3 0.03 -0.05 -0.07 -0.04 1.79 1.66 1wa7A17 LYS 31 HG2 0.00 -0.01 -0.20 -0.04 1.46 1.21 1wa7A17 LYS 31 HG3 0.01 0.05 -0.06 -0.04 1.46 1.41 1wa7A17 LYS 31 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1wa7A17 LYS 31 HD3 0.04 -0.05 0.11 -0.04 1.68 1.74 1wa7A17 LYS 31 HE2 0.02 -0.04 0.08 -0.04 2.99 3.00 1wa7A17 LYS 31 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 1wa7A17 GLY 32 H -0.09 0.70 0.30 -0.55 8.43 8.79 1wa7A17 GLY 32 HA2 -0.03 0.02 0.39 -0.51 4.01 3.88 1wa7A17 GLY 32 HA3 -0.05 0.00 0.35 -0.51 4.01 3.80 1wa7A17 GLU 33 H 0.00 0.23 -1.00 -0.55 8.60 7.28 1wa7A17 GLU 33 HA 0.01 0.06 0.50 -0.75 4.29 4.10 1wa7A17 GLU 33 HB2 0.07 0.08 0.01 -0.04 2.09 2.21 1wa7A17 GLU 33 HB3 0.05 -0.07 -0.00 -0.04 1.99 1.93 1wa7A17 GLU 33 HG2 0.03 -0.02 0.14 -0.04 2.34 2.45 1wa7A17 GLU 33 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 1wa7A17 LYS 34 H -0.01 0.11 0.23 -0.55 8.42 8.21 1wa7A17 LYS 34 HA -0.04 0.15 0.99 -0.75 4.32 4.66 1wa7A17 LYS 34 HB2 -0.02 0.02 0.01 -0.04 1.87 1.85 1wa7A17 LYS 34 HB3 -0.02 0.04 0.06 -0.04 1.79 1.84 1wa7A17 LYS 34 HG2 -0.01 0.02 0.19 -0.04 1.46 1.63 1wa7A17 LYS 34 HG3 -0.00 -0.11 0.20 -0.04 1.46 1.51 1wa7A17 LYS 34 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1wa7A17 LYS 34 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.64 1wa7A17 LYS 34 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1wa7A17 LYS 34 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1wa7A17 MET 35 H -0.05 1.05 0.53 -0.55 8.47 9.45 1wa7A17 MET 35 HA -0.02 0.27 0.91 -0.75 4.52 4.93 1wa7A17 MET 35 HB2 -0.16 -0.01 -0.15 -0.04 2.15 1.79 1wa7A17 MET 35 HB3 -0.07 -0.06 -0.16 -0.04 2.03 1.71 1wa7A17 MET 35 HG2 -0.04 -0.01 -0.26 -0.04 2.63 2.28 1wa7A17 MET 35 HG3 -0.01 0.08 -0.09 -0.04 2.56 2.50 1wa7A17 MET 35 HE3 -0.84 -0.01 -0.25 -0.04 2.10 0.97 1wa7A17 LYS 36 H 0.00 0.33 0.29 -0.55 8.42 8.49 1wa7A17 LYS 36 HA 0.01 0.16 1.04 -0.75 4.32 4.78 1wa7A17 LYS 36 HB2 -0.00 0.01 -0.07 -0.04 1.87 1.77 1wa7A17 LYS 36 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 1wa7A17 LYS 36 HG2 0.00 -0.01 -0.38 -0.04 1.46 1.03 1wa7A17 LYS 36 HG3 0.00 0.18 -0.29 -0.04 1.46 1.31 1wa7A17 LYS 36 HD2 -0.01 -0.05 -0.42 -0.04 1.69 1.18 1wa7A17 LYS 36 HD3 -0.00 -0.03 -0.18 -0.04 1.68 1.42 1wa7A17 LYS 36 HE2 -0.00 0.01 -0.21 -0.04 2.99 2.75 1wa7A17 LYS 36 HE3 -0.01 0.09 -0.43 -0.04 2.99 2.61 1wa7A17 VAL 37 H 0.04 0.58 0.22 -0.55 8.24 8.53 1wa7A17 VAL 37 HA 0.12 0.07 0.52 -0.75 4.13 4.09 1wa7A17 VAL 37 HB 0.51 -0.02 -0.15 -0.04 2.12 2.43 1wa7A17 VAL 37 HG13 0.09 0.03 -0.03 -0.04 0.97 1.02 1wa7A17 VAL 37 HG23 -0.11 -0.05 -0.32 -0.04 0.95 0.42 1wa7A17 LEU 38 H 0.05 0.48 0.18 -0.55 8.37 8.53 1wa7A17 LEU 38 HA -0.01 0.14 0.65 -0.75 4.35 4.37 1wa7A17 LEU 38 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.71 1wa7A17 LEU 38 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 1wa7A17 LEU 38 HG 0.00 0.14 0.13 -0.04 1.64 1.87 1wa7A17 LEU 38 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1wa7A17 LEU 38 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 1wa7A17 GLU 39 H 0.04 0.03 -0.04 -0.55 8.60 8.09 1wa7A17 GLU 39 HA -0.14 0.04 0.39 -0.75 4.29 3.82 1wa7A17 GLU 39 HB2 -0.03 -0.03 -0.45 -0.04 2.09 1.54 1wa7A17 GLU 39 HB3 -0.19 -0.01 -0.13 -0.04 1.99 1.62 1wa7A17 GLU 39 HG2 -0.14 -0.08 0.15 -0.04 2.34 2.23 1wa7A17 GLU 39 HG3 -0.07 0.20 0.18 -0.04 2.34 2.61 1wa7A17 GLU 40 H -0.31 0.19 0.07 -0.55 8.60 8.01 1wa7A17 GLU 40 HA -0.23 -0.01 0.50 -0.75 4.29 3.81 1wa7A17 GLU 40 HB2 -1.31 0.05 0.02 -0.04 2.09 0.81 1wa7A17 GLU 40 HB3 -0.42 0.07 0.11 -0.04 1.99 1.70 1wa7A17 GLU 40 HG2 0.13 -0.23 -0.16 -0.04 2.34 2.04 1wa7A17 GLU 40 HG3 -0.42 0.11 -0.12 -0.04 2.34 1.87 1wa7A17 HIS 41 H 0.67 0.09 -0.08 -0.55 8.41 8.55 1wa7A17 HIS 41 HA 0.15 0.28 0.81 -0.75 4.63 5.12 1wa7A17 HIS 41 HB2 0.47 0.19 0.16 -0.04 3.26 4.05 1wa7A17 HIS 41 HB3 0.26 -0.01 0.25 -0.04 3.20 3.66 1wa7A17 HIS 41 HD2 0.22 -0.01 0.01 -0.04 6.97 7.14 1wa7A17 HIS 41 HE1 0.09 0.01 -0.02 -0.04 7.75 7.78 1wa7A17 GLY 42 H 0.21 0.12 -0.40 -0.55 8.43 7.82 1wa7A17 GLY 42 HA2 0.20 0.26 0.84 -0.51 4.01 4.81 1wa7A17 GLY 42 HA3 0.15 0.07 0.32 -0.51 4.01 4.03 1wa7A17 GLU 43 H 0.42 -0.06 -0.33 -0.55 8.60 8.08 1wa7A17 GLU 43 HA 0.19 0.14 0.55 -0.75 4.29 4.42 1wa7A17 GLU 43 HB2 0.30 0.00 -0.24 -0.04 2.09 2.11 1wa7A17 GLU 43 HB3 0.23 -0.03 0.00 -0.04 1.99 2.15 1wa7A17 GLU 43 HG2 0.04 -0.06 0.08 -0.04 2.34 2.37 1wa7A17 GLU 43 HG3 0.12 0.17 0.27 -0.04 2.34 2.86 1wa7A17 TRP 44 H 0.53 -0.13 -0.05 -0.55 7.97 7.77 1wa7A17 TRP 44 HA -0.20 0.27 0.85 -0.75 4.62 4.79 1wa7A17 TRP 44 HB2 0.09 -0.01 0.07 -0.04 3.23 3.34 1wa7A17 TRP 44 HB3 0.22 0.01 -0.09 -0.04 3.23 3.33 1wa7A17 TRP 44 HD1 0.02 -0.11 -0.37 -0.04 7.22 6.72 1wa7A17 TRP 44 HE1 0.00 0.02 -0.06 -0.04 10.20 10.12 1wa7A17 TRP 44 HE3 -0.00 0.00 -0.40 -0.04 7.59 7.15 1wa7A17 TRP 44 HZ2 0.05 0.03 0.01 -0.04 7.44 7.49 1wa7A17 TRP 44 HZ3 -0.04 0.03 -0.03 -0.04 7.13 7.05 1wa7A17 TRP 44 HH2 0.40 0.01 0.03 -0.04 7.19 7.59 1wa7A17 TRP 45 H -0.78 0.38 0.12 -0.55 7.97 7.15 1wa7A17 TRP 45 HA 0.20 0.22 0.89 -0.75 4.62 5.18 1wa7A17 TRP 45 HB2 -0.01 -0.01 -0.19 -0.04 3.23 2.98 1wa7A17 TRP 45 HB3 0.01 0.19 -0.31 -0.04 3.23 3.08 1wa7A17 TRP 45 HD1 0.14 -0.38 -0.30 -0.04 7.22 6.64 1wa7A17 TRP 45 HE1 -0.01 0.04 -0.26 -0.04 10.20 9.93 1wa7A17 TRP 45 HE3 -0.06 -0.04 -0.19 -0.04 7.59 7.26 1wa7A17 TRP 45 HZ2 -0.06 0.06 -0.02 -0.04 7.44 7.38 1wa7A17 TRP 45 HZ3 -0.07 0.01 -0.20 -0.04 7.13 6.82 1wa7A17 TRP 45 HH2 -0.06 0.11 -0.07 -0.04 7.19 7.13 1wa7A17 LYS 46 H 0.00 0.26 0.20 -0.55 8.42 8.33 1wa7A17 LYS 46 HA -0.28 0.18 0.75 -0.75 4.32 4.22 1wa7A17 LYS 46 HB2 -0.76 -0.02 0.09 -0.04 1.87 1.14 1wa7A17 LYS 46 HB3 -0.22 0.00 0.11 -0.04 1.79 1.64 1wa7A17 LYS 46 HG2 -0.22 0.18 -0.43 -0.04 1.46 0.95 1wa7A17 LYS 46 HG3 -0.97 -0.10 -0.35 -0.04 1.46 0.00 1wa7A17 LYS 46 HD2 -0.23 -0.03 -0.09 -0.04 1.69 1.31 1wa7A17 LYS 46 HD3 -0.13 0.01 -0.13 -0.04 1.68 1.39 1wa7A17 LYS 46 HE2 -0.02 0.04 -0.71 -0.04 2.99 2.27 1wa7A17 LYS 46 HE3 0.03 -0.06 -0.13 -0.04 2.99 2.79 1wa7A17 ALA 47 H -0.01 0.35 0.31 -0.55 8.40 8.51 1wa7A17 ALA 47 HA 0.03 0.34 1.02 -0.75 4.34 4.98 1wa7A17 ALA 47 HB3 0.01 -0.05 -0.27 -0.04 1.41 1.06 1wa7A17 LYS 48 H 0.01 0.18 0.33 -0.55 8.42 8.39 1wa7A17 LYS 48 HA 0.02 0.46 1.18 -0.75 4.32 5.22 1wa7A17 LYS 48 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1wa7A17 LYS 48 HB3 0.01 -0.04 -0.10 -0.04 1.79 1.63 1wa7A17 LYS 48 HG2 0.01 0.12 -0.12 -0.04 1.46 1.44 1wa7A17 LYS 48 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.27 1wa7A17 LYS 48 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 1wa7A17 LYS 48 HD3 0.01 -0.06 -0.19 -0.04 1.68 1.40 1wa7A17 LYS 48 HE2 0.01 0.07 -0.16 -0.04 2.99 2.88 1wa7A17 LYS 48 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1wa7A17 SER 49 H 0.04 1.08 0.40 -0.55 8.46 9.43 1wa7A17 SER 49 HA 0.04 0.14 0.67 -0.75 4.49 4.59 1wa7A17 SER 49 HB2 0.07 0.12 0.15 -0.04 3.95 4.25 1wa7A17 SER 49 HB3 0.05 -0.26 0.22 -0.04 3.93 3.89 1wa7A17 LEU 50 H 0.02 0.42 0.34 -0.55 8.37 8.60 1wa7A17 LEU 50 HA 0.01 0.10 0.44 -0.75 4.35 4.14 1wa7A17 LEU 50 HB2 0.01 0.15 0.21 -0.04 1.64 1.96 1wa7A17 LEU 50 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 1wa7A17 LEU 50 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 1wa7A17 LEU 50 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1wa7A17 LEU 50 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1wa7A17 LEU 51 H 0.03 -0.05 -0.42 -0.55 8.37 7.39 1wa7A17 LEU 51 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1wa7A17 LEU 51 HB2 0.04 -0.04 0.11 -0.04 1.64 1.71 1wa7A17 LEU 51 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1wa7A17 LEU 51 HG 0.02 0.06 -0.03 -0.04 1.64 1.66 1wa7A17 LEU 51 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 1wa7A17 LEU 51 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1wa7A17 THR 52 H 0.03 -0.05 -0.16 -0.55 8.28 7.55 1wa7A17 THR 52 HA 0.01 0.18 0.42 -0.75 4.39 4.25 1wa7A17 THR 52 HB 0.02 0.14 -0.09 -0.04 4.32 4.34 1wa7A17 THR 52 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.00 1wa7A17 LYS 53 H 0.02 0.25 0.06 -0.55 8.42 8.20 1wa7A17 LYS 53 HA 0.02 0.04 0.28 -0.75 4.32 3.90 1wa7A17 LYS 53 HB2 0.02 0.24 0.56 -0.04 1.87 2.64 1wa7A17 LYS 53 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1wa7A17 LYS 53 HG2 0.01 -0.00 -0.84 -0.04 1.46 0.59 1wa7A17 LYS 53 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 1wa7A17 LYS 53 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1wa7A17 LYS 53 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 1wa7A17 LYS 53 HE2 0.01 0.01 -0.10 -0.04 2.99 2.88 1wa7A17 LYS 53 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1wa7A17 LYS 54 H 0.03 0.13 0.20 -0.55 8.42 8.23 1wa7A17 LYS 54 HA 0.04 0.20 0.64 -0.75 4.32 4.44 1wa7A17 LYS 54 HB2 0.05 -0.11 0.14 -0.04 1.87 1.91 1wa7A17 LYS 54 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 1wa7A17 LYS 54 HG2 0.06 0.08 -0.00 -0.04 1.46 1.55 1wa7A17 LYS 54 HG3 0.04 0.06 -0.02 -0.04 1.46 1.50 1wa7A17 LYS 54 HD2 0.07 -0.00 0.02 -0.04 1.69 1.74 1wa7A17 LYS 54 HD3 0.06 -0.00 0.02 -0.04 1.68 1.71 1wa7A17 LYS 54 HE2 0.04 0.05 -0.04 -0.04 2.99 2.99 1wa7A17 LYS 54 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 1wa7A17 GLU 55 H 0.04 0.24 0.17 -0.55 8.60 8.50 1wa7A17 GLU 55 HA 0.02 0.34 1.13 -0.75 4.29 5.03 1wa7A17 GLU 55 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.05 1wa7A17 GLU 55 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 1wa7A17 GLU 55 HG2 0.03 -0.04 0.30 -0.04 2.34 2.58 1wa7A17 GLU 55 HG3 0.02 -0.01 0.08 -0.04 2.34 2.39 1wa7A17 GLY 56 H 0.03 0.50 0.22 -0.55 8.43 8.63 1wa7A17 GLY 56 HA2 0.11 0.00 0.20 -0.51 4.01 3.81 1wa7A17 GLY 56 HA3 0.08 0.28 0.71 -0.51 4.01 4.57 1wa7A17 PHE 57 H 0.32 0.22 0.05 -0.55 8.34 8.38 1wa7A17 PHE 57 HA 0.13 0.08 0.36 -0.75 4.62 4.44 1wa7A17 PHE 57 HB2 0.06 -0.08 0.05 -0.04 3.15 3.14 1wa7A17 PHE 57 HB3 0.26 0.01 -0.16 -0.04 3.06 3.13 1wa7A17 PHE 57 HD2 0.14 -0.00 -0.21 -0.04 7.28 7.17 1wa7A17 PHE 57 HE2 0.04 0.06 0.03 -0.04 7.38 7.47 1wa7A17 PHE 57 HZ -0.17 0.02 -0.00 -0.04 7.32 7.12 1wa7A17 ILE 58 H 0.10 1.08 0.38 -0.55 8.25 9.26 1wa7A17 ILE 58 HA 0.01 0.19 0.96 -0.75 4.18 4.58 1wa7A17 ILE 58 HB -0.20 0.01 -0.00 -0.04 1.89 1.65 1wa7A17 ILE 58 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 1wa7A17 ILE 58 HG13 -0.35 -0.12 0.05 -0.04 1.21 0.75 1wa7A17 ILE 58 HG23 0.10 -0.02 -0.29 -0.04 0.93 0.67 1wa7A17 ILE 58 HD13 -0.15 -0.01 -0.23 -0.04 0.88 0.45 1wa7A17 PRO 59 HA -1.69 0.21 0.59 -0.51 4.44 3.04 1wa7A17 PRO 59 HB2 -0.78 -0.16 0.13 -0.04 2.28 1.42 1wa7A17 PRO 59 HB3 -1.66 0.11 0.17 -0.04 2.02 0.60 1wa7A17 PRO 59 HG2 0.09 -0.11 0.17 -0.04 2.03 2.13 1wa7A17 PRO 59 HG3 0.22 0.09 0.14 -0.04 2.03 2.44 1wa7A17 PRO 59 HD2 0.29 0.12 0.25 -0.04 3.68 4.29 1wa7A17 PRO 59 HD3 -0.39 0.19 0.20 -0.04 3.65 3.61 1wa7A17 SER 60 H -0.94 0.41 0.26 -0.55 8.46 7.64 1wa7A17 SER 60 HA -1.48 0.10 0.42 -0.75 4.49 2.77 1wa7A17 SER 60 HB2 -0.08 -0.10 0.01 -0.04 3.95 3.74 1wa7A17 SER 60 HB3 -0.19 0.03 0.12 -0.04 3.93 3.85 1wa7A17 ASN 61 H -0.48 -0.15 -0.67 -0.55 8.53 6.68 1wa7A17 ASN 61 HA -0.09 0.28 0.91 -0.75 4.76 5.11 1wa7A17 ASN 61 HB2 -0.13 0.05 -0.01 -0.04 2.88 2.75 1wa7A17 ASN 61 HB3 -0.32 -0.11 0.05 -0.04 2.79 2.37 1wa7A17 ASN 61 HD21 -0.45 -0.05 -0.02 -0.04 7.03 6.47 1wa7A17 ASN 61 HD22 -0.26 0.03 -0.09 -0.04 7.74 7.38 1wa7A17 TYR 62 H -0.23 -0.05 0.02 -0.55 8.29 7.48 1wa7A17 TYR 62 HA 0.27 0.05 0.33 -0.75 4.56 4.46 1wa7A17 TYR 62 HB2 0.26 -0.05 0.13 -0.04 3.06 3.36 1wa7A17 TYR 62 HB3 0.51 0.07 -0.05 -0.04 2.98 3.47 1wa7A17 TYR 62 HD2 0.49 -0.03 0.01 -0.04 7.15 7.58 1wa7A17 TYR 62 HE2 0.13 -0.10 0.04 -0.04 6.85 6.87 1wa7A17 VAL 63 H -0.14 0.12 -0.25 -0.55 8.24 7.42 1wa7A17 VAL 63 HA -0.15 0.08 0.83 -0.75 4.13 4.14 1wa7A17 VAL 63 HB -0.20 -0.02 -0.39 -0.04 2.12 1.47 1wa7A17 VAL 63 HG13 -0.70 -0.02 -0.18 -0.04 0.97 0.03 1wa7A17 VAL 63 HG23 -0.21 -0.00 -0.27 -0.04 0.95 0.43 1wa7A17 ALA 64 H -0.07 0.76 0.37 -0.55 8.40 8.92 1wa7A17 ALA 64 HA 0.04 0.21 0.77 -0.75 4.34 4.61 1wa7A17 ALA 64 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 1wa7A17 LYS 65 H 0.03 0.21 0.08 -0.55 8.42 8.18 1wa7A17 LYS 65 HA 0.02 0.11 0.64 -0.75 4.32 4.34 1wa7A17 LYS 65 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1wa7A17 LYS 65 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 1wa7A17 LYS 65 HG2 0.01 -0.07 0.15 -0.04 1.46 1.51 1wa7A17 LYS 65 HG3 0.00 0.06 0.12 -0.04 1.46 1.60 1wa7A17 LYS 65 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1wa7A17 LYS 65 HD3 0.00 0.01 0.04 -0.04 1.68 1.70 1wa7A17 LYS 65 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1wa7A17 LYS 65 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1wa7A17 LEU 66 H -0.01 0.17 0.27 -0.55 8.37 8.25 1wa7A17 LEU 66 HA -0.02 0.01 0.24 -0.75 4.35 3.83 1wa7A17 LEU 66 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.45 1wa7A17 LEU 66 HB3 -0.01 0.08 0.12 -0.04 1.64 1.79 1wa7A17 LEU 66 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1wa7A17 LEU 66 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.74 1wa7A17 LEU 66 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1wa7A17 ASN 67 H -0.02 0.03 -0.42 -0.55 8.53 7.56 1wa7A17 ASN 67 HA -0.01 0.11 0.46 -0.75 4.76 4.57 1wa7A17 ASN 67 HB2 -0.02 -0.10 -0.03 -0.04 2.88 2.68 1wa7A17 ASN 67 HB3 -0.03 0.01 0.05 -0.04 2.79 2.77 1wa7A17 ASN 67 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.86 1wa7A17 ASN 67 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1wa7A17 THR 68 H -0.01 0.25 0.15 -0.55 8.28 8.12 1wa7A17 THR 68 HA -0.02 0.23 0.67 -0.75 4.39 4.52 1wa7A17 THR 68 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 1wa7A17 THR 68 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08