============================================================================= 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 4 0.840 -3.472 8.058 -9.088 -99.200 -91.000 PHE 14 1.000 7.234 4.856 -31.964 -99.200 -91.000 PHE 21 1.000 1.359 7.694 -30.659 -99.200 -91.000 TYR 23 0.840 2.568 4.352 -20.562 -99.200 -91.000 PHE 31 1.000 -3.107 2.182 -19.088 -99.200 -91.000 TYR 34 0.840 -7.655 2.849 -32.732 -99.200 -91.000 PHE 39 1.000 -7.779 16.568 -36.266 -99.200 -91.000 PHE 58 1.000 -3.607 16.283 -28.105 -99.200 -91.000 TYR 66 0.840 4.113 11.039 -33.392 -99.200 -91.000 TYR 67 0.840 -3.807 12.817 -38.358 -99.200 -91.000 HIS 73 0.900 -6.839 8.207 -46.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywsA9 MET 1 HA 0.03 -0.04 0.19 -0.75 4.52 3.95 1ywsA9 MET 1 HB2 0.04 -0.04 0.06 -0.04 2.15 2.17 1ywsA9 MET 1 HB3 0.03 -0.02 -0.04 -0.04 2.03 1.96 1ywsA9 MET 1 HG2 0.02 -0.01 0.03 -0.04 2.63 2.64 1ywsA9 MET 1 HG3 0.03 0.02 0.05 -0.04 2.56 2.62 1ywsA9 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1ywsA9 SER 2 H 0.07 0.26 0.13 -0.55 8.46 8.37 1ywsA9 SER 2 HA 0.04 0.14 0.84 -0.75 4.49 4.76 1ywsA9 SER 2 HB2 0.07 -0.01 -0.05 -0.04 3.95 3.91 1ywsA9 SER 2 HB3 0.03 0.00 0.03 -0.04 3.93 3.96 1ywsA9 THR 3 H 0.04 0.12 0.10 -0.55 8.28 7.98 1ywsA9 THR 3 HA 0.08 0.39 0.78 -0.75 4.39 4.89 1ywsA9 THR 3 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 1ywsA9 THR 3 HG23 0.04 0.01 -0.30 -0.04 1.22 0.94 1ywsA9 TYR 4 H 0.17 0.32 0.38 -0.55 8.29 8.61 1ywsA9 TYR 4 HA 0.01 0.11 0.43 -0.75 4.56 4.36 1ywsA9 TYR 4 HB2 0.03 0.09 0.15 -0.04 3.06 3.29 1ywsA9 TYR 4 HB3 0.02 -0.03 0.08 -0.04 2.98 3.01 1ywsA9 TYR 4 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 1ywsA9 TYR 4 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1ywsA9 ASP 5 H 0.06 0.07 0.04 -0.55 8.40 8.02 1ywsA9 ASP 5 HA -0.02 0.24 0.88 -0.75 4.63 4.97 1ywsA9 ASP 5 HB2 -0.04 -0.04 -0.03 -0.04 2.71 2.56 1ywsA9 ASP 5 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.58 1ywsA9 GLU 6 H -0.06 0.23 0.04 -0.55 8.60 8.27 1ywsA9 GLU 6 HA -0.08 0.36 0.48 -0.75 4.29 4.30 1ywsA9 GLU 6 HB2 -0.05 0.07 -0.07 -0.04 2.09 2.00 1ywsA9 GLU 6 HB3 -0.06 -0.00 0.06 -0.04 1.99 1.95 1ywsA9 GLU 6 HG2 -0.07 -0.05 -0.31 -0.04 2.34 1.87 1ywsA9 GLU 6 HG3 -0.06 -0.04 -0.34 -0.04 2.34 1.85 1ywsA9 ILE 7 H -0.14 0.52 0.13 -0.55 8.25 8.21 1ywsA9 ILE 7 HA -0.08 0.19 0.93 -0.75 4.18 4.48 1ywsA9 ILE 7 HB -0.28 0.05 -0.09 -0.04 1.89 1.53 1ywsA9 ILE 7 HG12 -0.21 0.06 -0.09 -0.04 1.49 1.21 1ywsA9 ILE 7 HG13 -0.13 -0.07 -0.36 -0.04 1.21 0.60 1ywsA9 ILE 7 HG23 -0.07 0.00 0.05 -0.04 0.93 0.87 1ywsA9 ILE 7 HD13 -0.43 0.04 -0.12 -0.04 0.88 0.33 1ywsA9 GLU 8 H -0.05 0.17 0.17 -0.55 8.60 8.34 1ywsA9 GLU 8 HA -0.04 0.16 0.64 -0.75 4.29 4.30 1ywsA9 GLU 8 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 1ywsA9 GLU 8 HB3 0.01 -0.07 0.12 -0.04 1.99 2.00 1ywsA9 GLU 8 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1ywsA9 GLU 8 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 1ywsA9 ILE 9 H -0.02 0.89 0.31 -0.55 8.25 8.88 1ywsA9 ILE 9 HA -0.11 0.08 0.32 -0.75 4.18 3.72 1ywsA9 ILE 9 HB -0.08 0.03 -0.09 -0.04 1.89 1.72 1ywsA9 ILE 9 HG12 -0.66 0.05 -0.21 -0.04 1.49 0.63 1ywsA9 ILE 9 HG13 -0.99 0.02 -0.07 -0.04 1.21 0.13 1ywsA9 ILE 9 HG23 0.08 0.03 0.06 -0.04 0.93 1.06 1ywsA9 ILE 9 HD13 -0.54 -0.01 -0.12 -0.04 0.88 0.16 1ywsA9 GLU 10 H 0.05 0.01 -0.31 -0.55 8.60 7.81 1ywsA9 GLU 10 HA 0.19 0.10 0.32 -0.75 4.29 4.15 1ywsA9 GLU 10 HB2 0.10 -0.06 0.06 -0.04 2.09 2.15 1ywsA9 GLU 10 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.97 1ywsA9 GLU 10 HG2 0.11 0.08 -0.12 -0.04 2.34 2.36 1ywsA9 GLU 10 HG3 0.12 0.01 0.04 -0.04 2.34 2.47 1ywsA9 ASP 11 H 0.06 0.22 -0.48 -0.55 8.40 7.66 1ywsA9 ASP 11 HA 0.13 0.09 0.46 -0.75 4.63 4.55 1ywsA9 ASP 11 HB2 0.05 -0.12 0.06 -0.04 2.71 2.66 1ywsA9 ASP 11 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1ywsA9 MET 12 H 0.11 0.10 -0.27 -0.55 8.47 7.86 1ywsA9 MET 12 HA 0.46 0.03 0.41 -0.75 4.52 4.66 1ywsA9 MET 12 HB2 0.23 0.07 -0.09 -0.04 2.15 2.32 1ywsA9 MET 12 HB3 0.26 0.07 -0.18 -0.04 2.03 2.13 1ywsA9 MET 12 HG2 -0.38 -0.02 -0.15 -0.04 2.63 2.04 1ywsA9 MET 12 HG3 -0.15 0.04 -0.13 -0.04 2.56 2.28 1ywsA9 MET 12 HE3 0.12 -0.00 -0.43 -0.04 2.10 1.75 1ywsA9 THR 13 H 0.22 0.45 0.32 -0.55 8.28 8.72 1ywsA9 THR 13 HA -0.09 0.09 0.68 -0.75 4.39 4.31 1ywsA9 THR 13 HB -0.05 0.03 0.20 -0.04 4.32 4.45 1ywsA9 THR 13 HG23 -0.25 0.01 -0.06 -0.04 1.22 0.88 1ywsA9 PHE 14 H -0.31 0.20 0.21 -0.55 8.34 7.89 1ywsA9 PHE 14 HA -1.06 0.02 0.54 -0.75 4.62 3.36 1ywsA9 PHE 14 HB2 -0.81 -0.03 -0.02 -0.04 3.15 2.25 1ywsA9 PHE 14 HB3 -0.58 0.05 0.04 -0.04 3.06 2.53 1ywsA9 PHE 14 HD2 -0.11 0.08 -0.00 -0.04 7.28 7.21 1ywsA9 PHE 14 HE2 -0.02 0.02 0.03 -0.04 7.38 7.37 1ywsA9 PHE 14 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 1ywsA9 GLU 15 H -0.54 0.59 0.30 -0.55 8.60 8.41 1ywsA9 GLU 15 HA -0.17 0.20 0.85 -0.75 4.29 4.42 1ywsA9 GLU 15 HB2 -0.19 0.07 0.12 -0.04 2.09 2.05 1ywsA9 GLU 15 HB3 -0.13 -0.11 0.09 -0.04 1.99 1.79 1ywsA9 GLU 15 HG2 -0.17 0.07 -0.06 -0.04 2.34 2.14 1ywsA9 GLU 15 HG3 -0.18 0.08 -0.29 -0.04 2.34 1.90 1ywsA9 PRO 16 HA -0.08 0.05 0.46 -0.51 4.44 4.36 1ywsA9 PRO 16 HB2 0.01 0.20 -0.08 -0.04 2.28 2.37 1ywsA9 PRO 16 HB3 -0.01 -0.00 -0.02 -0.04 2.02 1.95 1ywsA9 PRO 16 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 1ywsA9 PRO 16 HG3 0.11 0.07 0.00 -0.04 2.03 2.17 1ywsA9 PRO 16 HD2 -0.01 0.18 0.11 -0.04 3.68 3.92 1ywsA9 PRO 16 HD3 0.22 0.11 -0.17 -0.04 3.65 3.76 1ywsA9 GLU 17 H -0.04 0.10 -0.20 -0.55 8.60 7.92 1ywsA9 GLU 17 HA -0.01 0.17 0.40 -0.75 4.29 4.09 1ywsA9 GLU 17 HB2 -0.04 -0.03 -0.00 -0.04 2.09 1.97 1ywsA9 GLU 17 HB3 -0.02 0.04 0.07 -0.04 1.99 2.03 1ywsA9 GLU 17 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 1ywsA9 GLU 17 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.28 1ywsA9 ASN 18 H -0.06 0.18 -0.51 -0.55 8.53 7.59 1ywsA9 ASN 18 HA 0.01 0.24 0.88 -0.75 4.76 5.13 1ywsA9 ASN 18 HB2 -0.09 0.00 0.02 -0.04 2.88 2.77 1ywsA9 ASN 18 HB3 -0.04 -0.03 0.11 -0.04 2.79 2.79 1ywsA9 ASN 18 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.85 1ywsA9 ASN 18 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.60 1ywsA9 GLN 19 H -0.05 0.22 -0.19 -0.55 8.47 7.90 1ywsA9 GLN 19 HA -0.04 0.02 0.34 -0.75 4.36 3.93 1ywsA9 GLN 19 HB2 0.08 0.13 -0.08 -0.04 2.15 2.24 1ywsA9 GLN 19 HB3 -0.00 -0.17 0.21 -0.04 2.02 2.02 1ywsA9 GLN 19 HG2 -0.02 -0.07 -0.15 -0.04 2.40 2.11 1ywsA9 GLN 19 HG3 -0.02 0.15 -0.14 -0.04 2.39 2.34 1ywsA9 GLN 19 HE21 -0.01 0.50 0.02 -0.04 6.97 7.44 1ywsA9 GLN 19 HE22 -0.00 0.10 -0.19 -0.04 7.69 7.56 1ywsA9 MET 20 H -0.15 0.46 -0.09 -0.55 8.47 8.14 1ywsA9 MET 20 HA -0.00 -0.02 1.00 -0.75 4.52 4.74 1ywsA9 MET 20 HB2 -0.46 0.19 0.05 -0.04 2.15 1.89 1ywsA9 MET 20 HB3 -0.72 0.04 -0.21 -0.04 2.03 1.10 1ywsA9 MET 20 HG2 -0.24 -0.03 -0.18 -0.04 2.63 2.13 1ywsA9 MET 20 HG3 -0.24 -0.02 -0.35 -0.04 2.56 1.91 1ywsA9 MET 20 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.86 1ywsA9 PHE 21 H 0.10 0.74 0.35 -0.55 8.34 8.98 1ywsA9 PHE 21 HA -0.05 0.14 1.00 -0.75 4.62 4.97 1ywsA9 PHE 21 HB2 -0.03 -0.03 -0.01 -0.04 3.15 3.04 1ywsA9 PHE 21 HB3 -0.00 0.05 -0.17 -0.04 3.06 2.89 1ywsA9 PHE 21 HD2 -0.03 0.02 -0.33 -0.04 7.28 6.89 1ywsA9 PHE 21 HE2 -0.19 0.05 -0.16 -0.04 7.38 7.05 1ywsA9 PHE 21 HZ -1.51 -0.02 -0.12 -0.04 7.32 5.63 1ywsA9 THR 22 H 0.04 0.82 0.26 -0.55 8.28 8.86 1ywsA9 THR 22 HA 0.12 0.47 1.10 -0.75 4.39 5.32 1ywsA9 THR 22 HB 0.04 -0.04 -0.08 -0.04 4.32 4.19 1ywsA9 THR 22 HG23 -0.05 -0.03 -0.23 -0.04 1.22 0.87 1ywsA9 TYR 23 H 0.29 0.61 0.23 -0.55 8.29 8.87 1ywsA9 TYR 23 HA 0.05 0.17 1.03 -0.75 4.56 5.07 1ywsA9 TYR 23 HB2 0.02 -0.03 -0.10 -0.04 3.06 2.91 1ywsA9 TYR 23 HB3 0.10 -0.07 0.03 -0.04 2.98 3.00 1ywsA9 TYR 23 HD2 -0.19 -0.05 -0.01 -0.04 7.15 6.85 1ywsA9 TYR 23 HE2 -0.05 0.06 -0.16 -0.04 6.85 6.66 1ywsA9 PRO 24 HA -0.02 0.00 0.37 -0.51 4.44 4.28 1ywsA9 PRO 24 HB2 -0.11 0.04 -0.00 -0.04 2.28 2.16 1ywsA9 PRO 24 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 1ywsA9 PRO 24 HG2 -0.38 0.03 0.13 -0.04 2.03 1.78 1ywsA9 PRO 24 HG3 -0.17 0.06 0.09 -0.04 2.03 1.97 1ywsA9 PRO 24 HD2 -0.59 0.08 0.25 -0.04 3.68 3.38 1ywsA9 PRO 24 HD3 -0.09 0.17 0.15 -0.04 3.65 3.85 1ywsA9 CYS 25 H 0.02 0.19 0.30 -0.55 8.50 8.46 1ywsA9 CYS 25 HA 0.05 0.22 0.81 -0.75 4.58 4.90 1ywsA9 CYS 25 HB2 0.37 0.01 -0.05 -0.04 2.97 3.26 1ywsA9 CYS 25 HB3 -0.07 -0.02 0.20 -0.04 2.97 3.03 1ywsA9 PRO 26 HA -0.02 0.07 0.79 -0.51 4.44 4.76 1ywsA9 PRO 26 HB2 -0.01 0.05 0.02 -0.04 2.28 2.29 1ywsA9 PRO 26 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1ywsA9 PRO 26 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1ywsA9 PRO 26 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1ywsA9 PRO 26 HD2 0.02 0.11 0.22 -0.04 3.68 3.98 1ywsA9 PRO 26 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 1ywsA9 CYS 27 H -0.03 0.13 0.08 -0.55 8.50 8.13 1ywsA9 CYS 27 HA -0.03 0.11 0.46 -0.75 4.58 4.37 1ywsA9 CYS 27 HB2 -0.05 0.02 -0.07 -0.04 2.97 2.83 1ywsA9 CYS 27 HB3 -0.05 0.22 -0.18 -0.04 2.97 2.92 1ywsA9 GLY 28 H -0.05 0.18 0.20 -0.55 8.43 8.22 1ywsA9 GLY 28 HA2 -0.03 0.05 0.36 -0.51 4.01 3.88 1ywsA9 GLY 28 HA3 -0.03 0.11 0.47 -0.51 4.01 4.04 1ywsA9 ASP 29 H -0.07 0.08 0.22 -0.55 8.40 8.08 1ywsA9 ASP 29 HA -0.04 0.17 0.71 -0.75 4.63 4.72 1ywsA9 ASP 29 HB2 -0.05 -0.05 -0.26 -0.04 2.71 2.31 1ywsA9 ASP 29 HB3 -0.08 0.13 0.02 -0.04 2.70 2.73 1ywsA9 ARG 30 H -0.04 0.17 0.20 -0.55 8.46 8.23 1ywsA9 ARG 30 HA -0.04 0.16 1.04 -0.75 4.34 4.75 1ywsA9 ARG 30 HB2 0.02 0.02 -0.10 -0.04 1.90 1.79 1ywsA9 ARG 30 HB3 0.05 0.11 -0.06 -0.04 1.80 1.86 1ywsA9 ARG 30 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.53 1ywsA9 ARG 30 HG3 -0.02 0.04 -0.22 -0.04 1.67 1.43 1ywsA9 ARG 30 HD2 -0.03 -0.12 0.10 -0.04 3.22 3.13 1ywsA9 ARG 30 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 1ywsA9 PHE 31 H 0.22 0.43 0.22 -0.55 8.34 8.67 1ywsA9 PHE 31 HA 0.05 0.13 0.17 -0.75 4.62 4.22 1ywsA9 PHE 31 HB2 0.19 -0.09 0.17 -0.04 3.15 3.37 1ywsA9 PHE 31 HB3 0.09 -0.01 -0.22 -0.04 3.06 2.87 1ywsA9 PHE 31 HD2 0.10 0.16 -0.22 -0.04 7.28 7.28 1ywsA9 PHE 31 HE2 0.07 -0.01 -0.28 -0.04 7.38 7.12 1ywsA9 PHE 31 HZ 0.06 0.01 -0.12 -0.04 7.32 7.24 1ywsA9 GLN 32 H 0.10 0.74 0.39 -0.55 8.47 9.14 1ywsA9 GLN 32 HA 0.03 0.24 1.07 -0.75 4.36 4.94 1ywsA9 GLN 32 HB2 0.03 0.03 0.24 -0.04 2.15 2.41 1ywsA9 GLN 32 HB3 -0.06 -0.04 0.03 -0.04 2.02 1.91 1ywsA9 GLN 32 HG2 -0.03 -0.02 -0.09 -0.04 2.40 2.21 1ywsA9 GLN 32 HG3 0.00 0.31 -0.14 -0.04 2.39 2.53 1ywsA9 GLN 32 HE21 -0.01 0.14 0.15 -0.04 6.97 7.20 1ywsA9 GLN 32 HE22 0.00 -0.04 0.06 -0.04 7.69 7.67 1ywsA9 ILE 33 H -0.02 0.62 0.32 -0.55 8.25 8.63 1ywsA9 ILE 33 HA 0.08 0.09 0.65 -0.75 4.18 4.26 1ywsA9 ILE 33 HB 0.08 0.04 -0.06 -0.04 1.89 1.91 1ywsA9 ILE 33 HG12 0.05 0.03 -0.23 -0.04 1.49 1.30 1ywsA9 ILE 33 HG13 0.08 0.04 0.14 -0.04 1.21 1.42 1ywsA9 ILE 33 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 1ywsA9 ILE 33 HD13 0.03 0.02 -0.19 -0.04 0.88 0.70 1ywsA9 TYR 34 H 0.22 0.17 0.20 -0.55 8.29 8.33 1ywsA9 TYR 34 HA 0.04 0.23 0.97 -0.75 4.56 5.05 1ywsA9 TYR 34 HB2 0.01 -0.03 0.18 -0.04 3.06 3.19 1ywsA9 TYR 34 HB3 -0.00 -0.06 0.14 -0.04 2.98 3.01 1ywsA9 TYR 34 HD2 0.00 0.02 0.02 -0.04 7.15 7.16 1ywsA9 TYR 34 HE2 -0.00 0.09 -0.00 -0.04 6.85 6.90 1ywsA9 LEU 35 H 0.12 0.62 0.37 -0.55 8.37 8.94 1ywsA9 LEU 35 HA -0.00 0.03 0.34 -0.75 4.35 3.97 1ywsA9 LEU 35 HB2 -0.02 0.27 0.16 -0.04 1.64 2.02 1ywsA9 LEU 35 HB3 -0.25 0.04 0.02 -0.04 1.64 1.41 1ywsA9 LEU 35 HG -0.21 0.07 -0.09 -0.04 1.64 1.36 1ywsA9 LEU 35 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.67 1ywsA9 LEU 35 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.90 1ywsA9 ASP 36 H 0.07 0.14 -0.19 -0.55 8.40 7.88 1ywsA9 ASP 36 HA 0.09 0.11 0.38 -0.75 4.63 4.46 1ywsA9 ASP 36 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 1ywsA9 ASP 36 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1ywsA9 ASP 37 H 0.10 0.14 -0.26 -0.55 8.40 7.84 1ywsA9 ASP 37 HA 0.06 0.07 0.44 -0.75 4.63 4.44 1ywsA9 ASP 37 HB2 0.08 0.11 0.19 -0.04 2.71 3.05 1ywsA9 ASP 37 HB3 0.06 0.08 0.12 -0.04 2.70 2.92 1ywsA9 MET 38 H -0.01 0.26 -0.28 -0.55 8.47 7.90 1ywsA9 MET 38 HA -0.22 0.15 0.27 -0.75 4.52 3.97 1ywsA9 MET 38 HB2 -0.22 0.12 0.08 -0.04 2.15 2.08 1ywsA9 MET 38 HB3 -0.67 -0.08 -0.04 -0.04 2.03 1.21 1ywsA9 MET 38 HG2 -0.08 -0.01 -0.06 -0.04 2.63 2.44 1ywsA9 MET 38 HG3 -0.04 0.25 -0.03 -0.04 2.56 2.70 1ywsA9 MET 38 HE3 -0.11 -0.02 -0.15 -0.04 2.10 1.78 1ywsA9 PHE 39 H 0.09 0.54 -0.14 -0.55 8.34 8.27 1ywsA9 PHE 39 HA -0.10 -0.00 0.37 -0.75 4.62 4.14 1ywsA9 PHE 39 HB2 0.15 -0.01 0.08 -0.04 3.15 3.34 1ywsA9 PHE 39 HB3 0.06 0.14 0.11 -0.04 3.06 3.33 1ywsA9 PHE 39 HD2 0.09 -0.01 -0.08 -0.04 7.28 7.24 1ywsA9 PHE 39 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 1ywsA9 PHE 39 HZ -0.03 0.09 -0.02 -0.04 7.32 7.32 1ywsA9 GLU 40 H 0.08 0.29 -0.47 -0.55 8.60 7.95 1ywsA9 GLU 40 HA 0.00 0.04 0.43 -0.75 4.29 4.01 1ywsA9 GLU 40 HB2 0.04 0.29 0.20 -0.04 2.09 2.57 1ywsA9 GLU 40 HB3 0.03 -0.05 0.08 -0.04 1.99 2.00 1ywsA9 GLU 40 HG2 0.13 0.15 0.08 -0.04 2.34 2.67 1ywsA9 GLU 40 HG3 0.06 -0.08 0.04 -0.04 2.34 2.33 1ywsA9 GLY 41 H -0.07 0.39 -0.65 -0.55 8.43 7.55 1ywsA9 GLY 41 HA2 0.21 0.01 0.27 -0.51 4.01 3.99 1ywsA9 GLY 41 HA3 0.05 0.15 0.83 -0.51 4.01 4.53 1ywsA9 GLU 42 H 0.03 0.25 -0.12 -0.55 8.60 8.21 1ywsA9 GLU 42 HA 0.07 0.10 0.70 -0.75 4.29 4.40 1ywsA9 GLU 42 HB2 0.04 0.01 -0.00 -0.04 2.09 2.09 1ywsA9 GLU 42 HB3 0.04 0.07 0.19 -0.04 1.99 2.25 1ywsA9 GLU 42 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.29 1ywsA9 GLU 42 HG3 0.05 -0.02 -0.22 -0.04 2.34 2.11 1ywsA9 LYS 43 H 0.12 0.28 0.09 -0.55 8.42 8.35 1ywsA9 LYS 43 HA 0.12 0.12 0.78 -0.75 4.32 4.58 1ywsA9 LYS 43 HB2 0.19 0.07 0.22 -0.04 1.87 2.30 1ywsA9 LYS 43 HB3 0.62 0.02 0.02 -0.04 1.79 2.41 1ywsA9 LYS 43 HG2 0.14 0.14 0.17 -0.04 1.46 1.87 1ywsA9 LYS 43 HG3 0.06 -0.09 0.28 -0.04 1.46 1.67 1ywsA9 LYS 43 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.51 1ywsA9 LYS 43 HD3 -0.11 -0.01 0.07 -0.04 1.68 1.60 1ywsA9 LYS 43 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.84 1ywsA9 LYS 43 HE3 -0.01 0.09 0.07 -0.04 2.99 3.11 1ywsA9 VAL 44 H 0.06 0.30 0.02 -0.55 8.24 8.07 1ywsA9 VAL 44 HA 0.03 0.27 0.66 -0.75 4.13 4.33 1ywsA9 VAL 44 HB 0.04 0.11 -0.15 -0.04 2.12 2.08 1ywsA9 VAL 44 HG13 0.06 -0.03 -0.28 -0.04 0.97 0.67 1ywsA9 VAL 44 HG23 0.07 -0.01 -0.32 -0.04 0.95 0.65 1ywsA9 ALA 45 H 0.04 0.56 0.20 -0.55 8.40 8.65 1ywsA9 ALA 45 HA 0.11 0.26 0.89 -0.75 4.34 4.85 1ywsA9 ALA 45 HB3 0.11 -0.02 -0.23 -0.04 1.41 1.23 1ywsA9 VAL 46 H 0.13 0.55 0.29 -0.55 8.24 8.67 1ywsA9 VAL 46 HA 0.17 0.31 1.08 -0.75 4.13 4.95 1ywsA9 VAL 46 HB 0.06 -0.00 0.13 -0.04 2.12 2.27 1ywsA9 VAL 46 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.75 1ywsA9 VAL 46 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 1ywsA9 CYS 47 H -0.08 0.83 0.32 -0.55 8.50 9.01 1ywsA9 CYS 47 HA -0.24 0.32 0.83 -0.75 4.58 4.74 1ywsA9 CYS 47 HB2 -2.28 -0.01 -0.04 -0.04 2.97 0.59 1ywsA9 CYS 47 HB3 -0.70 -0.16 0.11 -0.04 2.97 2.17 1ywsA9 PRO 48 HA -0.05 0.10 0.57 -0.51 4.44 4.55 1ywsA9 PRO 48 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 1ywsA9 PRO 48 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 1ywsA9 PRO 48 HG2 -0.05 -0.05 0.07 -0.04 2.03 1.96 1ywsA9 PRO 48 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1ywsA9 PRO 48 HD2 -0.10 0.28 0.25 -0.04 3.68 4.07 1ywsA9 PRO 48 HD3 -0.04 0.26 0.09 -0.04 3.65 3.92 1ywsA9 SER 49 H -0.04 0.20 0.01 -0.55 8.46 8.09 1ywsA9 SER 49 HA -0.04 0.07 0.31 -0.75 4.49 4.08 1ywsA9 SER 49 HB2 -0.04 -0.01 -0.27 -0.04 3.95 3.58 1ywsA9 SER 49 HB3 -0.07 0.15 0.32 -0.04 3.93 4.29 1ywsA9 CYS 50 H -0.10 0.31 -0.42 -0.55 8.50 7.74 1ywsA9 CYS 50 HA -0.04 0.21 0.75 -0.75 4.58 4.74 1ywsA9 CYS 50 HB2 -0.04 0.04 -0.01 -0.04 2.97 2.91 1ywsA9 CYS 50 HB3 -0.07 -0.02 -0.03 -0.04 2.97 2.81 1ywsA9 SER 51 H -0.10 0.08 -0.22 -0.55 8.46 7.67 1ywsA9 SER 51 HA -0.04 0.12 0.35 -0.75 4.49 4.16 1ywsA9 SER 51 HB2 -0.02 -0.09 -0.30 -0.04 3.95 3.50 1ywsA9 SER 51 HB3 -0.01 0.20 0.24 -0.04 3.93 4.32 1ywsA9 LEU 52 H -0.09 0.23 0.21 -0.55 8.37 8.17 1ywsA9 LEU 52 HA 0.08 0.27 0.77 -0.75 4.35 4.71 1ywsA9 LEU 52 HB2 0.07 0.10 -0.20 -0.04 1.64 1.58 1ywsA9 LEU 52 HB3 0.13 -0.09 -0.03 -0.04 1.64 1.62 1ywsA9 LEU 52 HG 0.35 -0.02 -0.11 -0.04 1.64 1.82 1ywsA9 LEU 52 HD13 0.09 0.00 0.14 -0.04 0.93 1.12 1ywsA9 LEU 52 HD23 0.28 -0.01 -0.06 -0.04 0.89 1.07 1ywsA9 MET 53 H 0.17 0.29 0.17 -0.55 8.47 8.55 1ywsA9 MET 53 HA 0.26 0.41 1.01 -0.75 4.52 5.44 1ywsA9 MET 53 HB2 0.09 0.02 -0.09 -0.04 2.15 2.13 1ywsA9 MET 53 HB3 0.10 0.01 -0.14 -0.04 2.03 1.96 1ywsA9 MET 53 HG2 0.10 -0.00 -0.16 -0.04 2.63 2.52 1ywsA9 MET 53 HG3 0.09 -0.10 -0.69 -0.04 2.56 1.82 1ywsA9 MET 53 HE3 0.05 0.01 -0.20 -0.04 2.10 1.92 1ywsA9 ILE 54 H 0.10 0.54 0.29 -0.55 8.25 8.62 1ywsA9 ILE 54 HA 0.02 0.04 0.88 -0.75 4.18 4.37 1ywsA9 ILE 54 HB -0.08 0.06 0.03 -0.04 1.89 1.85 1ywsA9 ILE 54 HG12 -0.19 0.16 -0.41 -0.04 1.49 1.01 1ywsA9 ILE 54 HG13 -0.39 -0.04 -0.15 -0.04 1.21 0.59 1ywsA9 ILE 54 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.57 1ywsA9 ILE 54 HD13 -0.38 0.00 -0.02 -0.04 0.88 0.45 1ywsA9 ASP 55 H -0.02 0.55 0.34 -0.55 8.40 8.73 1ywsA9 ASP 55 HA 0.01 0.35 0.73 -0.75 4.63 4.97 1ywsA9 ASP 55 HB2 -0.03 0.03 0.22 -0.04 2.71 2.89 1ywsA9 ASP 55 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1ywsA9 VAL 56 H 0.03 0.32 -0.09 -0.55 8.24 7.94 1ywsA9 VAL 56 HA -0.07 0.29 0.86 -0.75 4.13 4.46 1ywsA9 VAL 56 HB -0.06 0.04 -0.27 -0.04 2.12 1.79 1ywsA9 VAL 56 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 1ywsA9 VAL 56 HG23 -0.06 0.01 -0.35 -0.04 0.95 0.51 1ywsA9 VAL 57 H -0.06 0.81 0.07 -0.55 8.24 8.51 1ywsA9 VAL 57 HA -0.17 0.14 0.61 -0.75 4.13 3.96 1ywsA9 VAL 57 HB -0.06 -0.17 0.02 -0.04 2.12 1.87 1ywsA9 VAL 57 HG13 -0.12 0.01 -0.14 -0.04 0.97 0.68 1ywsA9 VAL 57 HG23 -0.08 0.03 -0.22 -0.04 0.95 0.63 1ywsA9 PHE 58 H -0.51 0.29 0.23 -0.55 8.34 7.80 1ywsA9 PHE 58 HA -0.04 0.06 0.92 -0.75 4.62 4.81 1ywsA9 PHE 58 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 1ywsA9 PHE 58 HB3 -0.08 0.03 -0.10 -0.04 3.06 2.87 1ywsA9 PHE 58 HD2 -0.02 0.02 -0.24 -0.04 7.28 7.01 1ywsA9 PHE 58 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 1ywsA9 PHE 58 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1ywsA9 ASP 59 H 0.17 0.12 0.17 -0.55 8.40 8.32 1ywsA9 ASP 59 HA 0.00 0.33 0.95 -0.75 4.63 5.15 1ywsA9 ASP 59 HB2 0.01 0.12 0.01 -0.04 2.71 2.80 1ywsA9 ASP 59 HB3 0.02 -0.28 0.06 -0.04 2.70 2.47 1ywsA9 LYS 60 H 0.05 0.21 0.16 -0.55 8.42 8.29 1ywsA9 LYS 60 HA 0.15 0.20 0.41 -0.75 4.32 4.32 1ywsA9 LYS 60 HB2 0.03 -0.17 0.15 -0.04 1.87 1.85 1ywsA9 LYS 60 HB3 0.05 0.07 -0.08 -0.04 1.79 1.78 1ywsA9 LYS 60 HG2 0.03 0.51 0.03 -0.04 1.46 1.99 1ywsA9 LYS 60 HG3 0.09 0.05 -0.00 -0.04 1.46 1.56 1ywsA9 LYS 60 HD2 0.03 -0.16 0.10 -0.04 1.69 1.62 1ywsA9 LYS 60 HD3 0.01 -0.15 0.02 -0.04 1.68 1.52 1ywsA9 LYS 60 HE2 0.02 0.05 0.01 -0.04 2.99 3.02 1ywsA9 LYS 60 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1ywsA9 GLU 61 H 0.02 0.04 -0.07 -0.55 8.60 8.04 1ywsA9 GLU 61 HA 0.00 0.18 0.40 -0.75 4.29 4.12 1ywsA9 GLU 61 HB2 -0.03 0.10 0.02 -0.04 2.09 2.13 1ywsA9 GLU 61 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1ywsA9 GLU 61 HG2 -0.01 -0.15 0.10 -0.04 2.34 2.24 1ywsA9 GLU 61 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.24 1ywsA9 ASP 62 H -0.02 -0.03 -0.27 -0.55 8.40 7.54 1ywsA9 ASP 62 HA -0.36 0.12 0.40 -0.75 4.63 4.04 1ywsA9 ASP 62 HB2 0.03 -0.11 0.15 -0.04 2.71 2.73 1ywsA9 ASP 62 HB3 -0.10 0.08 -0.03 -0.04 2.70 2.61 1ywsA9 LEU 63 H 0.08 0.44 -0.22 -0.55 8.37 8.12 1ywsA9 LEU 63 HA 0.22 0.02 0.31 -0.75 4.35 4.14 1ywsA9 LEU 63 HB2 0.21 0.11 0.11 -0.04 1.64 2.03 1ywsA9 LEU 63 HB3 0.35 0.03 -0.03 -0.04 1.64 1.94 1ywsA9 LEU 63 HG 0.21 0.25 0.05 -0.04 1.64 2.11 1ywsA9 LEU 63 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 1ywsA9 LEU 63 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1ywsA9 ALA 64 H 0.10 0.36 -0.22 -0.55 8.40 8.09 1ywsA9 ALA 64 HA 0.13 0.07 0.34 -0.75 4.34 4.13 1ywsA9 ALA 64 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1ywsA9 GLU 65 H -0.05 0.41 -0.25 -0.55 8.60 8.16 1ywsA9 GLU 65 HA -0.00 0.05 0.44 -0.75 4.29 4.02 1ywsA9 GLU 65 HB2 -0.12 0.03 0.12 -0.04 2.09 2.08 1ywsA9 GLU 65 HB3 -0.38 0.05 0.16 -0.04 1.99 1.78 1ywsA9 GLU 65 HG2 -0.07 -0.01 -0.13 -0.04 2.34 2.10 1ywsA9 GLU 65 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.30 1ywsA9 TYR 66 H -0.12 0.66 -0.06 -0.55 8.29 8.22 1ywsA9 TYR 66 HA 0.05 -0.00 0.40 -0.75 4.56 4.25 1ywsA9 TYR 66 HB2 0.12 0.08 0.08 -0.04 3.06 3.30 1ywsA9 TYR 66 HB3 0.17 -0.05 -0.02 -0.04 2.98 3.03 1ywsA9 TYR 66 HD2 0.04 -0.04 -0.14 -0.04 7.15 6.97 1ywsA9 TYR 66 HE2 -0.05 -0.05 -0.09 -0.04 6.85 6.62 1ywsA9 TYR 67 H 0.29 0.66 -0.18 -0.55 8.29 8.51 1ywsA9 TYR 67 HA 0.08 -0.03 0.44 -0.75 4.56 4.29 1ywsA9 TYR 67 HB2 0.04 0.13 0.19 -0.04 3.06 3.37 1ywsA9 TYR 67 HB3 0.02 0.09 -0.07 -0.04 2.98 2.97 1ywsA9 TYR 67 HD2 0.02 0.12 -0.24 -0.04 7.15 7.00 1ywsA9 TYR 67 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.66 1ywsA9 GLU 68 H 0.17 0.40 -0.18 -0.55 8.60 8.45 1ywsA9 GLU 68 HA 0.10 0.10 0.39 -0.75 4.29 4.12 1ywsA9 GLU 68 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 1ywsA9 GLU 68 HB3 0.06 0.07 0.13 -0.04 1.99 2.21 1ywsA9 GLU 68 HG2 0.05 0.01 -0.07 -0.04 2.34 2.28 1ywsA9 GLU 68 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41 1ywsA9 GLU 69 H 0.11 0.39 -0.18 -0.55 8.60 8.38 1ywsA9 GLU 69 HA 0.06 0.04 0.43 -0.75 4.29 4.06 1ywsA9 GLU 69 HB2 0.11 0.06 0.10 -0.04 2.09 2.31 1ywsA9 GLU 69 HB3 0.14 -0.02 0.18 -0.04 1.99 2.25 1ywsA9 GLU 69 HG2 0.04 -0.00 -0.15 -0.04 2.34 2.18 1ywsA9 GLU 69 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1ywsA9 ALA 70 H 0.08 0.77 0.07 -0.55 8.40 8.77 1ywsA9 ALA 70 HA 0.01 -0.08 0.43 -0.75 4.34 3.95 1ywsA9 ALA 70 HB3 -0.01 -0.03 0.15 -0.04 1.41 1.47 1ywsA9 GLY 71 H 0.06 0.18 -0.68 -0.55 8.43 7.44 1ywsA9 GLY 71 HA2 0.06 0.05 0.24 -0.51 4.01 3.85 1ywsA9 GLY 71 HA3 0.03 0.08 0.65 -0.51 4.01 4.26 1ywsA9 ILE 72 H 0.09 0.66 0.18 -0.55 8.25 8.63 1ywsA9 ILE 72 HA -0.03 0.12 0.89 -0.75 4.18 4.41 1ywsA9 ILE 72 HB 0.35 -0.00 -0.03 -0.04 1.89 2.17 1ywsA9 ILE 72 HG12 -0.06 0.06 -0.22 -0.04 1.49 1.23 1ywsA9 ILE 72 HG13 -0.01 0.18 0.08 -0.04 1.21 1.41 1ywsA9 ILE 72 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.89 1ywsA9 ILE 72 HD13 -0.46 -0.05 -0.02 -0.04 0.88 0.31 1ywsA9 HIS 73 H -0.05 0.06 0.10 -0.55 8.41 7.98 1ywsA9 HIS 73 HA 0.03 0.09 0.34 -0.75 4.63 4.34 1ywsA9 HIS 73 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 1ywsA9 HIS 73 HB3 -0.00 0.06 0.02 -0.04 3.20 3.23 1ywsA9 HIS 73 HD2 0.02 0.04 -0.16 -0.04 6.97 6.83 1ywsA9 HIS 73 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 1ywsA9 PRO 74 HA -0.08 0.05 0.31 -0.51 4.44 4.21 1ywsA9 PRO 74 HB2 -0.05 0.05 0.03 -0.04 2.28 2.27 1ywsA9 PRO 74 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 1ywsA9 PRO 74 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 1ywsA9 PRO 74 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 1ywsA9 PRO 74 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1ywsA9 PRO 74 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1ywsA9 PRO 75 HA -0.40 0.05 0.48 -0.51 4.44 4.06 1ywsA9 PRO 75 HB2 -0.57 0.12 0.01 -0.04 2.28 1.80 1ywsA9 PRO 75 HB3 -1.41 -0.01 0.08 -0.04 2.02 0.64 1ywsA9 PRO 75 HG2 -0.36 -0.00 -0.03 -0.04 2.03 1.59 1ywsA9 PRO 75 HG3 -1.23 -0.02 0.00 -0.04 2.03 0.73 1ywsA9 PRO 75 HD2 -0.25 0.02 0.16 -0.04 3.68 3.57 1ywsA9 PRO 75 HD3 -0.58 0.23 0.04 -0.04 3.65 3.30 1ywsA9 GLU 76 H -0.14 0.05 0.12 -0.55 8.60 8.09 1ywsA9 GLU 76 HA -0.00 0.13 0.59 -0.75 4.29 4.25 1ywsA9 GLU 76 HB2 0.21 -0.03 0.08 -0.04 2.09 2.31 1ywsA9 GLU 76 HB3 0.08 0.06 0.07 -0.04 1.99 2.15 1ywsA9 GLU 76 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1ywsA9 GLU 76 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1ywsA9 PRO 77 HA 0.02 -0.02 0.33 -0.51 4.44 4.26 1ywsA9 PRO 77 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1ywsA9 PRO 77 HB3 0.01 0.01 0.08 -0.04 2.02 2.09 1ywsA9 PRO 77 HG2 0.01 0.01 0.08 -0.04 2.03 2.10 1ywsA9 PRO 77 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 1ywsA9 PRO 77 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 1ywsA9 PRO 77 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 1ywsA9 ILE 78 H 0.04 0.06 0.17 -0.55 8.25 7.97 1ywsA9 ILE 78 HA 0.01 0.24 0.78 -0.75 4.18 4.46 1ywsA9 ILE 78 HB 0.02 -0.04 0.03 -0.04 1.89 1.86 1ywsA9 ILE 78 HG12 0.05 0.01 0.03 -0.04 1.49 1.54 1ywsA9 ILE 78 HG13 0.03 -0.09 -0.32 -0.04 1.21 0.78 1ywsA9 ILE 78 HG23 0.15 0.07 -0.07 -0.04 0.93 1.04 1ywsA9 ILE 78 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.80 1ywsA9 ALA 79 H -0.01 0.21 0.11 -0.55 8.40 8.17 1ywsA9 ALA 79 HA 0.00 0.14 0.94 -0.75 4.34 4.67 1ywsA9 ALA 79 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1ywsA9 ALA 80 H 0.01 0.17 -0.01 -0.55 8.40 8.02 1ywsA9 ALA 80 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1ywsA9 ALA 80 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1ywsA9 ALA 81 H -0.00 -0.00 0.14 -0.55 8.40 7.99 1ywsA9 ALA 81 HA -0.02 0.04 0.49 -0.75 4.34 4.10 1ywsA9 ALA 81 HB3 -0.02 0.00 0.15 -0.04 1.41 1.51 1ywsA9 ALA 82 H -0.01 0.13 0.18 -0.55 8.40 8.15 1ywsA9 ALA 82 HA -0.01 0.20 0.66 -0.75 4.34 4.44 1ywsA9 ALA 82 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32