============================================================================= 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 -8.183 9.416 -9.905 -99.200 -91.000 PHE 14 1.000 6.991 4.842 -32.855 -99.200 -91.000 PHE 21 1.000 0.965 8.148 -30.360 -99.200 -91.000 TYR 23 0.840 3.439 3.518 -20.990 -99.200 -91.000 PHE 31 1.000 -2.523 1.980 -19.264 -99.200 -91.000 TYR 34 0.840 -8.192 2.975 -32.068 -99.200 -91.000 PHE 39 1.000 -8.292 16.649 -36.110 -99.200 -91.000 PHE 58 1.000 -3.987 16.707 -27.983 -99.200 -91.000 TYR 66 0.840 1.227 7.945 -34.471 -99.200 -91.000 TYR 67 0.840 -1.142 12.900 -42.429 -99.200 -91.000 HIS 73 0.900 -7.033 8.071 -45.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywsA19 MET 1 HA 0.04 -0.03 0.19 -0.75 4.52 3.97 1ywsA19 MET 1 HB2 0.07 -0.00 0.06 -0.04 2.15 2.23 1ywsA19 MET 1 HB3 0.10 -0.04 0.01 -0.04 2.03 2.06 1ywsA19 MET 1 HG2 0.02 -0.01 -0.13 -0.04 2.63 2.47 1ywsA19 MET 1 HG3 0.03 -0.00 0.04 -0.04 2.56 2.58 1ywsA19 MET 1 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 1ywsA19 SER 2 H -0.03 0.29 0.14 -0.55 8.46 8.31 1ywsA19 SER 2 HA -0.15 0.17 0.82 -0.75 4.49 4.57 1ywsA19 SER 2 HB2 -0.76 -0.00 -0.06 -0.04 3.95 3.09 1ywsA19 SER 2 HB3 -0.31 -0.04 0.08 -0.04 3.93 3.61 1ywsA19 THR 3 H -0.23 0.13 0.10 -0.55 8.28 7.74 1ywsA19 THR 3 HA -0.11 0.32 0.90 -0.75 4.39 4.74 1ywsA19 THR 3 HB -0.07 -0.07 0.16 -0.04 4.32 4.29 1ywsA19 THR 3 HG23 -0.04 0.04 -0.34 -0.04 1.22 0.84 1ywsA19 TYR 4 H 0.02 0.30 0.28 -0.55 8.29 8.35 1ywsA19 TYR 4 HA -0.01 0.17 0.68 -0.75 4.56 4.64 1ywsA19 TYR 4 HB2 -0.00 0.02 0.10 -0.04 3.06 3.13 1ywsA19 TYR 4 HB3 -0.01 -0.02 0.15 -0.04 2.98 3.07 1ywsA19 TYR 4 HD2 0.00 0.02 0.04 -0.04 7.15 7.17 1ywsA19 TYR 4 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 1ywsA19 ASP 5 H 0.01 0.08 0.01 -0.55 8.40 7.95 1ywsA19 ASP 5 HA -0.01 0.23 0.84 -0.75 4.63 4.94 1ywsA19 ASP 5 HB2 -0.03 -0.02 -0.00 -0.04 2.71 2.62 1ywsA19 ASP 5 HB3 -0.09 -0.01 -0.04 -0.04 2.70 2.52 1ywsA19 GLU 6 H -0.07 0.23 0.07 -0.55 8.60 8.28 1ywsA19 GLU 6 HA -0.09 0.41 0.68 -0.75 4.29 4.53 1ywsA19 GLU 6 HB2 -0.06 0.09 -0.22 -0.04 2.09 1.86 1ywsA19 GLU 6 HB3 -0.05 -0.01 -0.04 -0.04 1.99 1.84 1ywsA19 GLU 6 HG2 -0.07 -0.04 -0.35 -0.04 2.34 1.83 1ywsA19 GLU 6 HG3 -0.07 -0.06 -0.31 -0.04 2.34 1.86 1ywsA19 ILE 7 H -0.14 0.57 0.22 -0.55 8.25 8.35 1ywsA19 ILE 7 HA -0.11 0.21 0.97 -0.75 4.18 4.49 1ywsA19 ILE 7 HB -0.24 0.04 -0.08 -0.04 1.89 1.57 1ywsA19 ILE 7 HG12 -0.33 0.05 -0.10 -0.04 1.49 1.07 1ywsA19 ILE 7 HG13 -0.19 -0.03 -0.40 -0.04 1.21 0.55 1ywsA19 ILE 7 HG23 -0.15 0.00 0.06 -0.04 0.93 0.80 1ywsA19 ILE 7 HD13 -0.35 0.04 -0.13 -0.04 0.88 0.40 1ywsA19 GLU 8 H -0.09 0.16 0.16 -0.55 8.60 8.28 1ywsA19 GLU 8 HA -0.09 0.15 0.66 -0.75 4.29 4.25 1ywsA19 GLU 8 HB2 -0.05 -0.03 0.11 -0.04 2.09 2.08 1ywsA19 GLU 8 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.98 1ywsA19 GLU 8 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 1ywsA19 GLU 8 HG3 -0.06 0.01 0.09 -0.04 2.34 2.35 1ywsA19 ILE 9 H -0.11 0.55 0.28 -0.55 8.25 8.42 1ywsA19 ILE 9 HA -0.32 0.07 0.25 -0.75 4.18 3.42 1ywsA19 ILE 9 HB -0.16 0.14 0.03 -0.04 1.89 1.86 1ywsA19 ILE 9 HG12 -0.58 0.05 -0.18 -0.04 1.49 0.74 1ywsA19 ILE 9 HG13 -1.14 0.02 -0.04 -0.04 1.21 0.01 1ywsA19 ILE 9 HG23 -0.07 -0.03 0.06 -0.04 0.93 0.84 1ywsA19 ILE 9 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.56 1ywsA19 GLU 10 H -0.07 -0.01 -0.30 -0.55 8.60 7.67 1ywsA19 GLU 10 HA 0.03 0.14 0.34 -0.75 4.29 4.03 1ywsA19 GLU 10 HB2 0.03 0.07 0.01 -0.04 2.09 2.15 1ywsA19 GLU 10 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1ywsA19 GLU 10 HG2 -0.03 -0.14 -0.01 -0.04 2.34 2.13 1ywsA19 GLU 10 HG3 -0.00 0.07 -0.15 -0.04 2.34 2.22 1ywsA19 ASP 11 H -0.03 0.15 -0.40 -0.55 8.40 7.57 1ywsA19 ASP 11 HA 0.09 0.10 0.46 -0.75 4.63 4.52 1ywsA19 ASP 11 HB2 0.00 -0.10 0.05 -0.04 2.71 2.63 1ywsA19 ASP 11 HB3 -0.05 0.06 0.03 -0.04 2.70 2.69 1ywsA19 MET 12 H -0.04 0.15 -0.29 -0.55 8.47 7.74 1ywsA19 MET 12 HA 0.29 -0.01 0.41 -0.75 4.52 4.45 1ywsA19 MET 12 HB2 -0.22 0.17 0.01 -0.04 2.15 2.07 1ywsA19 MET 12 HB3 0.11 -0.02 -0.23 -0.04 2.03 1.85 1ywsA19 MET 12 HG2 -0.17 0.02 -0.15 -0.04 2.63 2.28 1ywsA19 MET 12 HG3 -0.20 -0.06 -0.19 -0.04 2.56 2.08 1ywsA19 MET 12 HE3 0.10 -0.01 -0.36 -0.04 2.10 1.79 1ywsA19 THR 13 H 0.30 0.17 0.19 -0.55 8.28 8.38 1ywsA19 THR 13 HA 0.17 0.04 0.47 -0.75 4.39 4.31 1ywsA19 THR 13 HB 0.03 0.30 0.33 -0.04 4.32 4.94 1ywsA19 THR 13 HG23 -0.16 -0.00 -0.05 -0.04 1.22 0.97 1ywsA19 PHE 14 H 0.32 0.14 0.23 -0.55 8.34 8.47 1ywsA19 PHE 14 HA -0.33 0.02 0.47 -0.75 4.62 4.02 1ywsA19 PHE 14 HB2 0.13 -0.03 -0.03 -0.04 3.15 3.18 1ywsA19 PHE 14 HB3 0.05 0.06 0.07 -0.04 3.06 3.20 1ywsA19 PHE 14 HD2 0.11 0.05 -0.00 -0.04 7.28 7.40 1ywsA19 PHE 14 HE2 0.05 0.01 0.02 -0.04 7.38 7.42 1ywsA19 PHE 14 HZ 0.04 -0.01 0.02 -0.04 7.32 7.33 1ywsA19 GLU 15 H -0.04 0.39 0.16 -0.55 8.60 8.56 1ywsA19 GLU 15 HA -0.08 0.20 0.91 -0.75 4.29 4.56 1ywsA19 GLU 15 HB2 -0.06 0.07 -0.07 -0.04 2.09 1.99 1ywsA19 GLU 15 HB3 -0.04 0.12 0.22 -0.04 1.99 2.25 1ywsA19 GLU 15 HG2 -0.03 -0.28 -0.04 -0.04 2.34 1.95 1ywsA19 GLU 15 HG3 -0.06 0.06 0.05 -0.04 2.34 2.35 1ywsA19 PRO 16 HA -0.16 0.03 0.41 -0.51 4.44 4.21 1ywsA19 PRO 16 HB2 -0.05 0.16 0.05 -0.04 2.28 2.39 1ywsA19 PRO 16 HB3 -0.05 0.07 -0.02 -0.04 2.02 1.97 1ywsA19 PRO 16 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1ywsA19 PRO 16 HG3 0.17 0.07 0.03 -0.04 2.03 2.26 1ywsA19 PRO 16 HD2 -0.02 0.15 0.16 -0.04 3.68 3.93 1ywsA19 PRO 16 HD3 0.39 0.12 -0.17 -0.04 3.65 3.96 1ywsA19 GLU 17 H -0.02 0.09 -0.20 -0.55 8.60 7.92 1ywsA19 GLU 17 HA -0.04 0.15 0.35 -0.75 4.29 4.00 1ywsA19 GLU 17 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 1ywsA19 GLU 17 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1ywsA19 GLU 17 HG2 -0.02 0.05 0.05 -0.04 2.34 2.37 1ywsA19 GLU 17 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1ywsA19 ASN 18 H -0.02 0.18 -0.35 -0.55 8.53 7.80 1ywsA19 ASN 18 HA 0.02 0.23 0.90 -0.75 4.76 5.17 1ywsA19 ASN 18 HB2 -0.02 -0.00 0.03 -0.04 2.88 2.85 1ywsA19 ASN 18 HB3 0.01 -0.04 0.09 -0.04 2.79 2.82 1ywsA19 ASN 18 HD21 -0.01 -0.06 -0.13 -0.04 7.03 6.78 1ywsA19 ASN 18 HD22 0.00 0.00 -0.08 -0.04 7.74 7.62 1ywsA19 GLN 19 H -0.03 0.24 -0.26 -0.55 8.47 7.87 1ywsA19 GLN 19 HA -0.11 0.03 0.30 -0.75 4.36 3.83 1ywsA19 GLN 19 HB2 0.08 0.13 -0.07 -0.04 2.15 2.25 1ywsA19 GLN 19 HB3 0.04 -0.17 0.21 -0.04 2.02 2.05 1ywsA19 GLN 19 HG2 -0.06 -0.11 -0.11 -0.04 2.40 2.08 1ywsA19 GLN 19 HG3 -0.11 0.20 -0.16 -0.04 2.39 2.28 1ywsA19 GLN 19 HE21 -0.08 0.63 0.09 -0.04 6.97 7.57 1ywsA19 GLN 19 HE22 -0.04 0.07 -0.12 -0.04 7.69 7.56 1ywsA19 MET 20 H 0.01 0.45 -0.08 -0.55 8.47 8.31 1ywsA19 MET 20 HA 0.06 0.05 0.98 -0.75 4.52 4.85 1ywsA19 MET 20 HB2 -0.32 0.12 -0.09 -0.04 2.15 1.82 1ywsA19 MET 20 HB3 -0.33 0.04 -0.26 -0.04 2.03 1.44 1ywsA19 MET 20 HG2 -0.12 -0.04 -0.19 -0.04 2.63 2.24 1ywsA19 MET 20 HG3 -0.13 0.00 -0.37 -0.04 2.56 2.03 1ywsA19 MET 20 HE3 -0.06 -0.01 -0.07 -0.04 2.10 1.91 1ywsA19 PHE 21 H 0.15 0.49 0.28 -0.55 8.34 8.72 1ywsA19 PHE 21 HA 0.02 0.15 0.89 -0.75 4.62 4.93 1ywsA19 PHE 21 HB2 -0.04 -0.04 0.03 -0.04 3.15 3.06 1ywsA19 PHE 21 HB3 -0.00 0.03 -0.21 -0.04 3.06 2.83 1ywsA19 PHE 21 HD2 -0.06 0.09 -0.30 -0.04 7.28 6.96 1ywsA19 PHE 21 HE2 -0.29 0.01 -0.10 -0.04 7.38 6.96 1ywsA19 PHE 21 HZ -0.71 -0.03 -0.11 -0.04 7.32 6.44 1ywsA19 THR 22 H 0.16 0.93 0.27 -0.55 8.28 9.09 1ywsA19 THR 22 HA 0.14 0.51 1.01 -0.75 4.39 5.29 1ywsA19 THR 22 HB 0.05 -0.07 -0.12 -0.04 4.32 4.14 1ywsA19 THR 22 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.88 1ywsA19 TYR 23 H 0.29 0.57 0.16 -0.55 8.29 8.77 1ywsA19 TYR 23 HA 0.09 0.22 1.04 -0.75 4.56 5.15 1ywsA19 TYR 23 HB2 0.06 -0.04 -0.14 -0.04 3.06 2.89 1ywsA19 TYR 23 HB3 0.25 -0.08 0.05 -0.04 2.98 3.16 1ywsA19 TYR 23 HD2 0.07 -0.07 -0.06 -0.04 7.15 7.05 1ywsA19 TYR 23 HE2 0.01 0.08 -0.06 -0.04 6.85 6.84 1ywsA19 PRO 24 HA -0.03 -0.01 0.36 -0.51 4.44 4.25 1ywsA19 PRO 24 HB2 -0.19 0.02 0.11 -0.04 2.28 2.18 1ywsA19 PRO 24 HB3 -0.09 0.03 0.03 -0.04 2.02 1.96 1ywsA19 PRO 24 HG2 -0.21 0.04 0.09 -0.04 2.03 1.91 1ywsA19 PRO 24 HG3 -0.11 0.05 0.06 -0.04 2.03 1.98 1ywsA19 PRO 24 HD2 -0.68 0.10 0.24 -0.04 3.68 3.30 1ywsA19 PRO 24 HD3 -0.13 0.24 0.15 -0.04 3.65 3.87 1ywsA19 CYS 25 H -0.00 0.17 0.27 -0.55 8.50 8.39 1ywsA19 CYS 25 HA 0.11 0.21 0.88 -0.75 4.58 5.03 1ywsA19 CYS 25 HB2 -0.07 0.01 -0.00 -0.04 2.97 2.87 1ywsA19 CYS 25 HB3 -0.23 0.05 0.28 -0.04 2.97 3.03 1ywsA19 PRO 26 HA -0.02 0.05 0.72 -0.51 4.44 4.68 1ywsA19 PRO 26 HB2 0.00 0.04 0.03 -0.04 2.28 2.32 1ywsA19 PRO 26 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1ywsA19 PRO 26 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1ywsA19 PRO 26 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1ywsA19 PRO 26 HD2 0.05 0.11 0.22 -0.04 3.68 4.01 1ywsA19 PRO 26 HD3 0.07 0.19 0.19 -0.04 3.65 4.06 1ywsA19 CYS 27 H -0.03 0.14 0.11 -0.55 8.50 8.18 1ywsA19 CYS 27 HA -0.02 0.08 0.44 -0.75 4.58 4.33 1ywsA19 CYS 27 HB2 -0.04 -0.00 -0.00 -0.04 2.97 2.88 1ywsA19 CYS 27 HB3 -0.05 0.28 -0.08 -0.04 2.97 3.08 1ywsA19 GLY 28 H -0.05 0.24 0.18 -0.55 8.43 8.26 1ywsA19 GLY 28 HA2 -0.02 0.03 0.39 -0.51 4.01 3.89 1ywsA19 GLY 28 HA3 -0.03 0.13 0.51 -0.51 4.01 4.12 1ywsA19 ASP 29 H -0.06 0.08 0.18 -0.55 8.40 8.05 1ywsA19 ASP 29 HA -0.04 0.20 0.82 -0.75 4.63 4.86 1ywsA19 ASP 29 HB2 -0.04 -0.04 -0.18 -0.04 2.71 2.41 1ywsA19 ASP 29 HB3 -0.07 0.09 0.05 -0.04 2.70 2.73 1ywsA19 ARG 30 H -0.04 0.19 0.19 -0.55 8.46 8.24 1ywsA19 ARG 30 HA -0.10 0.18 1.07 -0.75 4.34 4.73 1ywsA19 ARG 30 HB2 0.06 0.13 -0.28 -0.04 1.90 1.77 1ywsA19 ARG 30 HB3 -0.01 -0.05 -0.09 -0.04 1.80 1.61 1ywsA19 ARG 30 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.61 1ywsA19 ARG 30 HG3 0.03 0.04 -0.22 -0.04 1.67 1.48 1ywsA19 ARG 30 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 1ywsA19 ARG 30 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.06 1ywsA19 PHE 31 H 0.11 0.48 0.20 -0.55 8.34 8.58 1ywsA19 PHE 31 HA 0.05 0.07 0.16 -0.75 4.62 4.14 1ywsA19 PHE 31 HB2 0.16 -0.07 0.13 -0.04 3.15 3.33 1ywsA19 PHE 31 HB3 0.06 -0.01 -0.22 -0.04 3.06 2.85 1ywsA19 PHE 31 HD2 0.14 0.13 -0.19 -0.04 7.28 7.32 1ywsA19 PHE 31 HE2 0.09 0.01 -0.18 -0.04 7.38 7.27 1ywsA19 PHE 31 HZ 0.06 0.01 -0.10 -0.04 7.32 7.25 1ywsA19 GLN 32 H 0.12 0.76 0.36 -0.55 8.47 9.17 1ywsA19 GLN 32 HA 0.04 0.31 1.10 -0.75 4.36 5.06 1ywsA19 GLN 32 HB2 0.02 0.03 0.23 -0.04 2.15 2.39 1ywsA19 GLN 32 HB3 -0.12 -0.05 0.04 -0.04 2.02 1.84 1ywsA19 GLN 32 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.24 1ywsA19 GLN 32 HG3 0.01 0.32 -0.12 -0.04 2.39 2.56 1ywsA19 GLN 32 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1ywsA19 GLN 32 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1ywsA19 ILE 33 H -0.01 0.66 0.27 -0.55 8.25 8.62 1ywsA19 ILE 33 HA 0.07 0.09 0.74 -0.75 4.18 4.33 1ywsA19 ILE 33 HB 0.07 0.00 -0.03 -0.04 1.89 1.90 1ywsA19 ILE 33 HG12 0.10 0.00 -0.31 -0.04 1.49 1.25 1ywsA19 ILE 33 HG13 0.09 0.07 0.11 -0.04 1.21 1.43 1ywsA19 ILE 33 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1ywsA19 ILE 33 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.59 1ywsA19 TYR 34 H 0.22 0.17 0.19 -0.55 8.29 8.32 1ywsA19 TYR 34 HA 0.11 0.25 0.85 -0.75 4.56 5.03 1ywsA19 TYR 34 HB2 0.06 -0.03 0.17 -0.04 3.06 3.22 1ywsA19 TYR 34 HB3 0.06 -0.06 0.15 -0.04 2.98 3.09 1ywsA19 TYR 34 HD2 0.05 0.03 0.04 -0.04 7.15 7.23 1ywsA19 TYR 34 HE2 0.03 0.08 -0.00 -0.04 6.85 6.92 1ywsA19 LEU 35 H 0.26 0.46 0.32 -0.55 8.37 8.85 1ywsA19 LEU 35 HA 0.17 0.06 0.44 -0.75 4.35 4.26 1ywsA19 LEU 35 HB2 0.28 0.19 0.18 -0.04 1.64 2.26 1ywsA19 LEU 35 HB3 0.17 0.06 0.04 -0.04 1.64 1.86 1ywsA19 LEU 35 HG 0.16 -0.09 0.08 -0.04 1.64 1.75 1ywsA19 LEU 35 HD13 0.35 -0.01 -0.03 -0.04 0.93 1.20 1ywsA19 LEU 35 HD23 0.27 0.03 -0.03 -0.04 0.89 1.12 1ywsA19 ASP 36 H 0.17 0.12 -0.11 -0.55 8.40 8.03 1ywsA19 ASP 36 HA 0.12 0.12 0.45 -0.75 4.63 4.57 1ywsA19 ASP 36 HB2 0.08 -0.06 0.05 -0.04 2.71 2.74 1ywsA19 ASP 36 HB3 0.06 0.07 -0.03 -0.04 2.70 2.75 1ywsA19 ASP 37 H 0.13 0.14 -0.36 -0.55 8.40 7.76 1ywsA19 ASP 37 HA 0.04 0.08 0.50 -0.75 4.63 4.50 1ywsA19 ASP 37 HB2 0.09 0.17 0.19 -0.04 2.71 3.13 1ywsA19 ASP 37 HB3 0.05 0.05 0.04 -0.04 2.70 2.79 1ywsA19 MET 38 H 0.03 0.20 -0.10 -0.55 8.47 8.05 1ywsA19 MET 38 HA -0.31 0.29 0.37 -0.75 4.52 4.11 1ywsA19 MET 38 HB2 -0.12 0.05 0.13 -0.04 2.15 2.17 1ywsA19 MET 38 HB3 -0.54 -0.07 0.02 -0.04 2.03 1.40 1ywsA19 MET 38 HG2 -0.03 0.00 0.02 -0.04 2.63 2.59 1ywsA19 MET 38 HG3 0.07 0.03 0.03 -0.04 2.56 2.65 1ywsA19 MET 38 HE3 -0.06 -0.03 -0.11 -0.04 2.10 1.87 1ywsA19 PHE 39 H 0.07 0.76 -0.05 -0.55 8.34 8.57 1ywsA19 PHE 39 HA -0.16 -0.00 0.35 -0.75 4.62 4.06 1ywsA19 PHE 39 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.12 1ywsA19 PHE 39 HB3 -0.03 0.08 0.09 -0.04 3.06 3.15 1ywsA19 PHE 39 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.19 1ywsA19 PHE 39 HE2 -0.01 0.04 0.01 -0.04 7.38 7.39 1ywsA19 PHE 39 HZ -0.01 -0.06 0.07 -0.04 7.32 7.28 1ywsA19 GLU 40 H -0.01 0.24 -0.61 -0.55 8.60 7.68 1ywsA19 GLU 40 HA -0.14 0.03 0.46 -0.75 4.29 3.88 1ywsA19 GLU 40 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 1ywsA19 GLU 40 HB3 -0.02 0.17 0.19 -0.04 1.99 2.29 1ywsA19 GLU 40 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1ywsA19 GLU 40 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.35 1ywsA19 GLY 41 H -0.15 0.41 -0.48 -0.55 8.43 7.66 1ywsA19 GLY 41 HA2 0.11 -0.01 0.26 -0.51 4.01 3.87 1ywsA19 GLY 41 HA3 0.00 0.15 0.85 -0.51 4.01 4.51 1ywsA19 GLU 42 H -0.03 0.28 -0.02 -0.55 8.60 8.28 1ywsA19 GLU 42 HA 0.06 0.12 0.86 -0.75 4.29 4.57 1ywsA19 GLU 42 HB2 0.01 0.02 -0.04 -0.04 2.09 2.04 1ywsA19 GLU 42 HB3 0.01 0.03 0.07 -0.04 1.99 2.07 1ywsA19 GLU 42 HG2 0.02 -0.00 -0.08 -0.04 2.34 2.24 1ywsA19 GLU 42 HG3 0.03 -0.04 -0.30 -0.04 2.34 1.99 1ywsA19 LYS 43 H 0.09 0.20 0.07 -0.55 8.42 8.22 1ywsA19 LYS 43 HA 0.08 0.18 0.96 -0.75 4.32 4.78 1ywsA19 LYS 43 HB2 0.17 0.11 0.14 -0.04 1.87 2.25 1ywsA19 LYS 43 HB3 0.57 0.04 -0.05 -0.04 1.79 2.31 1ywsA19 LYS 43 HG2 0.15 0.09 0.09 -0.04 1.46 1.75 1ywsA19 LYS 43 HG3 0.05 -0.07 0.23 -0.04 1.46 1.63 1ywsA19 LYS 43 HD2 -0.01 -0.10 -0.22 -0.04 1.69 1.31 1ywsA19 LYS 43 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 1ywsA19 LYS 43 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.81 1ywsA19 LYS 43 HE3 -0.01 0.08 0.03 -0.04 2.99 3.05 1ywsA19 VAL 44 H 0.04 0.27 0.00 -0.55 8.24 8.00 1ywsA19 VAL 44 HA -0.00 0.29 0.71 -0.75 4.13 4.37 1ywsA19 VAL 44 HB 0.01 0.09 -0.21 -0.04 2.12 1.97 1ywsA19 VAL 44 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.70 1ywsA19 VAL 44 HG23 0.03 -0.01 -0.30 -0.04 0.95 0.63 1ywsA19 ALA 45 H -0.00 0.63 0.23 -0.55 8.40 8.71 1ywsA19 ALA 45 HA 0.08 0.23 0.90 -0.75 4.34 4.79 1ywsA19 ALA 45 HB3 0.05 -0.02 -0.19 -0.04 1.41 1.21 1ywsA19 VAL 46 H 0.13 0.71 0.33 -0.55 8.24 8.86 1ywsA19 VAL 46 HA 0.18 0.35 1.14 -0.75 4.13 5.05 1ywsA19 VAL 46 HB 0.09 -0.01 -0.11 -0.04 2.12 2.05 1ywsA19 VAL 46 HG13 0.09 0.01 0.08 -0.04 0.97 1.11 1ywsA19 VAL 46 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.71 1ywsA19 CYS 47 H 0.08 0.71 0.31 -0.55 8.50 9.06 1ywsA19 CYS 47 HA -0.11 0.32 0.96 -0.75 4.58 5.00 1ywsA19 CYS 47 HB2 -1.29 -0.01 -0.06 -0.04 2.97 1.57 1ywsA19 CYS 47 HB3 -0.44 -0.15 0.06 -0.04 2.97 2.39 1ywsA19 PRO 48 HA -0.01 0.12 0.57 -0.51 4.44 4.61 1ywsA19 PRO 48 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1ywsA19 PRO 48 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1ywsA19 PRO 48 HG2 -0.03 -0.02 0.04 -0.04 2.03 1.98 1ywsA19 PRO 48 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1ywsA19 PRO 48 HD2 -0.08 0.06 0.12 -0.04 3.68 3.74 1ywsA19 PRO 48 HD3 -0.02 0.31 0.21 -0.04 3.65 4.11 1ywsA19 SER 49 H -0.01 0.20 0.03 -0.55 8.46 8.13 1ywsA19 SER 49 HA -0.01 0.06 0.32 -0.75 4.49 4.10 1ywsA19 SER 49 HB2 -0.03 -0.04 -0.39 -0.04 3.95 3.45 1ywsA19 SER 49 HB3 -0.04 0.04 0.16 -0.04 3.93 4.04 1ywsA19 CYS 50 H -0.06 0.38 -0.35 -0.55 8.50 7.92 1ywsA19 CYS 50 HA -0.02 0.19 0.73 -0.75 4.58 4.73 1ywsA19 CYS 50 HB2 -0.03 0.05 -0.00 -0.04 2.97 2.95 1ywsA19 CYS 50 HB3 -0.06 -0.03 -0.01 -0.04 2.97 2.83 1ywsA19 SER 51 H -0.05 0.01 -0.38 -0.55 8.46 7.50 1ywsA19 SER 51 HA 0.00 0.24 0.37 -0.75 4.49 4.35 1ywsA19 SER 51 HB2 0.02 0.24 0.09 -0.04 3.95 4.26 1ywsA19 SER 51 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1ywsA19 LEU 52 H 0.01 0.19 0.18 -0.55 8.37 8.20 1ywsA19 LEU 52 HA 0.12 0.25 0.79 -0.75 4.35 4.74 1ywsA19 LEU 52 HB2 0.12 0.11 -0.18 -0.04 1.64 1.65 1ywsA19 LEU 52 HB3 0.24 -0.09 -0.02 -0.04 1.64 1.72 1ywsA19 LEU 52 HG 0.32 -0.02 -0.24 -0.04 1.64 1.66 1ywsA19 LEU 52 HD13 0.15 -0.02 0.10 -0.04 0.93 1.12 1ywsA19 LEU 52 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.09 1ywsA19 MET 53 H 0.13 0.28 0.15 -0.55 8.47 8.49 1ywsA19 MET 53 HA 0.16 0.46 1.09 -0.75 4.52 5.48 1ywsA19 MET 53 HB2 0.04 0.02 -0.06 -0.04 2.15 2.11 1ywsA19 MET 53 HB3 0.05 -0.00 -0.11 -0.04 2.03 1.92 1ywsA19 MET 53 HG2 0.08 0.01 -0.16 -0.04 2.63 2.52 1ywsA19 MET 53 HG3 0.08 -0.11 -0.57 -0.04 2.56 1.92 1ywsA19 MET 53 HE3 0.03 0.02 -0.18 -0.04 2.10 1.93 1ywsA19 ILE 54 H 0.02 0.54 0.29 -0.55 8.25 8.55 1ywsA19 ILE 54 HA -0.04 0.05 0.84 -0.75 4.18 4.28 1ywsA19 ILE 54 HB -0.12 0.03 -0.14 -0.04 1.89 1.62 1ywsA19 ILE 54 HG12 -0.19 0.14 -0.41 -0.04 1.49 0.98 1ywsA19 ILE 54 HG13 -0.37 -0.03 -0.19 -0.04 1.21 0.58 1ywsA19 ILE 54 HG23 -0.10 -0.01 -0.28 -0.04 0.93 0.50 1ywsA19 ILE 54 HD13 -0.37 0.01 -0.05 -0.04 0.88 0.43 1ywsA19 ASP 55 H -0.06 0.56 0.36 -0.55 8.40 8.71 1ywsA19 ASP 55 HA -0.02 0.39 0.72 -0.75 4.63 4.97 1ywsA19 ASP 55 HB2 -0.05 0.04 0.22 -0.04 2.71 2.87 1ywsA19 ASP 55 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 1ywsA19 VAL 56 H 0.00 0.29 -0.16 -0.55 8.24 7.82 1ywsA19 VAL 56 HA -0.10 0.23 0.81 -0.75 4.13 4.32 1ywsA19 VAL 56 HB -0.03 -0.07 -0.08 -0.04 2.12 1.90 1ywsA19 VAL 56 HG13 -0.17 0.01 -0.37 -0.04 0.97 0.39 1ywsA19 VAL 56 HG23 -0.11 0.01 -0.35 -0.04 0.95 0.46 1ywsA19 VAL 57 H -0.08 0.73 0.15 -0.55 8.24 8.49 1ywsA19 VAL 57 HA -0.14 0.08 0.44 -0.75 4.13 3.75 1ywsA19 VAL 57 HB -0.09 -0.17 0.12 -0.04 2.12 1.93 1ywsA19 VAL 57 HG13 -0.15 0.01 -0.10 -0.04 0.97 0.69 1ywsA19 VAL 57 HG23 -0.09 0.03 -0.14 -0.04 0.95 0.71 1ywsA19 PHE 58 H -0.44 0.22 0.25 -0.55 8.34 7.81 1ywsA19 PHE 58 HA -0.10 0.09 0.90 -0.75 4.62 4.75 1ywsA19 PHE 58 HB2 -0.02 -0.04 0.05 -0.04 3.15 3.10 1ywsA19 PHE 58 HB3 -0.08 0.07 -0.06 -0.04 3.06 2.95 1ywsA19 PHE 58 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.12 1ywsA19 PHE 58 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 1ywsA19 PHE 58 HZ -0.03 0.04 -0.05 -0.04 7.32 7.25 1ywsA19 ASP 59 H 0.17 0.16 0.17 -0.55 8.40 8.35 1ywsA19 ASP 59 HA 0.00 0.30 0.85 -0.75 4.63 5.03 1ywsA19 ASP 59 HB2 -0.01 0.13 -0.08 -0.04 2.71 2.72 1ywsA19 ASP 59 HB3 0.05 -0.25 0.05 -0.04 2.70 2.51 1ywsA19 LYS 60 H 0.07 0.25 0.16 -0.55 8.42 8.34 1ywsA19 LYS 60 HA 0.16 0.17 0.42 -0.75 4.32 4.31 1ywsA19 LYS 60 HB2 0.06 -0.02 0.12 -0.04 1.87 1.98 1ywsA19 LYS 60 HB3 0.08 0.07 0.05 -0.04 1.79 1.95 1ywsA19 LYS 60 HG2 0.06 0.07 -0.01 -0.04 1.46 1.54 1ywsA19 LYS 60 HG3 0.10 0.06 0.04 -0.04 1.46 1.62 1ywsA19 LYS 60 HD2 0.04 -0.15 0.17 -0.04 1.69 1.70 1ywsA19 LYS 60 HD3 0.03 0.01 0.09 -0.04 1.68 1.76 1ywsA19 LYS 60 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1ywsA19 LYS 60 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 1ywsA19 GLU 61 H 0.07 0.08 -0.09 -0.55 8.60 8.10 1ywsA19 GLU 61 HA 0.07 0.16 0.44 -0.75 4.29 4.21 1ywsA19 GLU 61 HB2 0.04 -0.04 0.07 -0.04 2.09 2.13 1ywsA19 GLU 61 HB3 0.05 0.07 0.01 -0.04 1.99 2.07 1ywsA19 GLU 61 HG2 0.04 0.07 0.01 -0.04 2.34 2.42 1ywsA19 GLU 61 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 1ywsA19 ASP 62 H 0.08 -0.01 -0.25 -0.55 8.40 7.67 1ywsA19 ASP 62 HA 0.09 0.12 0.40 -0.75 4.63 4.48 1ywsA19 ASP 62 HB2 0.08 -0.13 0.14 -0.04 2.71 2.76 1ywsA19 ASP 62 HB3 0.07 0.10 -0.02 -0.04 2.70 2.80 1ywsA19 LEU 63 H 0.16 0.45 -0.26 -0.55 8.37 8.16 1ywsA19 LEU 63 HA 0.25 0.06 0.43 -0.75 4.35 4.33 1ywsA19 LEU 63 HB2 0.17 0.11 0.12 -0.04 1.64 2.00 1ywsA19 LEU 63 HB3 0.16 0.02 0.00 -0.04 1.64 1.78 1ywsA19 LEU 63 HG 0.23 0.26 0.07 -0.04 1.64 2.16 1ywsA19 LEU 63 HD13 0.09 0.00 -0.14 -0.04 0.93 0.85 1ywsA19 LEU 63 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.86 1ywsA19 ALA 64 H 0.14 0.38 -0.16 -0.55 8.40 8.21 1ywsA19 ALA 64 HA 0.13 0.08 0.33 -0.75 4.34 4.12 1ywsA19 ALA 64 HB3 0.09 0.03 0.14 -0.04 1.41 1.63 1ywsA19 GLU 65 H 0.13 0.59 -0.06 -0.55 8.60 8.71 1ywsA19 GLU 65 HA 0.08 0.07 0.45 -0.75 4.29 4.13 1ywsA19 GLU 65 HB2 0.08 0.08 0.12 -0.04 2.09 2.34 1ywsA19 GLU 65 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 1ywsA19 GLU 65 HG2 0.04 0.00 0.03 -0.04 2.34 2.38 1ywsA19 GLU 65 HG3 0.06 0.01 0.06 -0.04 2.34 2.43 1ywsA19 TYR 66 H 0.24 0.38 -0.31 -0.55 8.29 8.05 1ywsA19 TYR 66 HA -0.02 0.01 0.48 -0.75 4.56 4.27 1ywsA19 TYR 66 HB2 0.17 0.08 0.11 -0.04 3.06 3.38 1ywsA19 TYR 66 HB3 0.16 0.07 0.10 -0.04 2.98 3.26 1ywsA19 TYR 66 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.02 1ywsA19 TYR 66 HE2 -0.15 0.03 -0.25 -0.04 6.85 6.43 1ywsA19 TYR 67 H 0.25 0.58 -0.23 -0.55 8.29 8.34 1ywsA19 TYR 67 HA -0.10 -0.02 0.41 -0.75 4.56 4.10 1ywsA19 TYR 67 HB2 -0.02 -0.04 0.05 -0.04 3.06 3.00 1ywsA19 TYR 67 HB3 0.01 0.20 0.22 -0.04 2.98 3.37 1ywsA19 TYR 67 HD2 -0.03 0.08 -0.17 -0.04 7.15 6.99 1ywsA19 TYR 67 HE2 -0.00 -0.00 -0.22 -0.04 6.85 6.59 1ywsA19 GLU 68 H -0.11 0.32 -0.30 -0.55 8.60 7.97 1ywsA19 GLU 68 HA -0.71 0.09 0.44 -0.75 4.29 3.36 1ywsA19 GLU 68 HB2 -0.18 -0.00 0.11 -0.04 2.09 1.98 1ywsA19 GLU 68 HB3 -0.11 0.09 0.16 -0.04 1.99 2.09 1ywsA19 GLU 68 HG2 -0.14 0.02 -0.15 -0.04 2.34 2.02 1ywsA19 GLU 68 HG3 -0.20 -0.00 0.05 -0.04 2.34 2.15 1ywsA19 GLU 69 H -0.17 0.47 -0.05 -0.55 8.60 8.31 1ywsA19 GLU 69 HA -0.14 0.06 0.40 -0.75 4.29 3.86 1ywsA19 GLU 69 HB2 -0.14 0.01 0.16 -0.04 2.09 2.09 1ywsA19 GLU 69 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.81 1ywsA19 GLU 69 HG2 -0.07 0.07 0.06 -0.04 2.34 2.35 1ywsA19 GLU 69 HG3 -0.09 -0.06 -0.00 -0.04 2.34 2.15 1ywsA19 ALA 70 H -0.45 0.69 -0.12 -0.55 8.40 7.98 1ywsA19 ALA 70 HA -0.28 -0.04 0.66 -0.75 4.34 3.92 1ywsA19 ALA 70 HB3 -0.81 -0.03 0.05 -0.04 1.41 0.58 1ywsA19 GLY 71 H -0.30 0.16 -0.47 -0.55 8.43 7.28 1ywsA19 GLY 71 HA2 -0.22 0.05 0.34 -0.51 4.01 3.67 1ywsA19 GLY 71 HA3 -0.16 0.03 0.48 -0.51 4.01 3.86 1ywsA19 ILE 72 H -0.25 0.53 0.19 -0.55 8.25 8.17 1ywsA19 ILE 72 HA -0.16 0.17 0.78 -0.75 4.18 4.21 1ywsA19 ILE 72 HB 0.20 0.02 0.00 -0.04 1.89 2.07 1ywsA19 ILE 72 HG12 -0.11 0.08 -0.21 -0.04 1.49 1.21 1ywsA19 ILE 72 HG13 -0.17 0.06 -0.05 -0.04 1.21 1.01 1ywsA19 ILE 72 HG23 0.01 -0.06 0.10 -0.04 0.93 0.94 1ywsA19 ILE 72 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.74 1ywsA19 HIS 73 H -0.00 0.07 0.13 -0.55 8.41 8.06 1ywsA19 HIS 73 HA 0.14 0.21 0.83 -0.75 4.63 5.06 1ywsA19 HIS 73 HB2 0.00 -0.06 0.09 -0.04 3.26 3.25 1ywsA19 HIS 73 HB3 0.00 0.06 0.02 -0.04 3.20 3.24 1ywsA19 HIS 73 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 1ywsA19 HIS 73 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 1ywsA19 PRO 74 HA -0.83 0.05 0.25 -0.51 4.44 3.39 1ywsA19 PRO 74 HB2 -0.14 0.08 -0.02 -0.04 2.28 2.16 1ywsA19 PRO 74 HB3 -0.12 -0.01 0.09 -0.04 2.02 1.94 1ywsA19 PRO 74 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.05 1ywsA19 PRO 74 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 1ywsA19 PRO 74 HD2 0.12 0.04 0.20 -0.04 3.68 4.00 1ywsA19 PRO 74 HD3 0.28 0.18 0.20 -0.04 3.65 4.26 1ywsA19 PRO 75 HA -0.44 0.09 0.63 -0.51 4.44 4.21 1ywsA19 PRO 75 HB2 -0.34 0.12 -0.05 -0.04 2.28 1.96 1ywsA19 PRO 75 HB3 -1.22 -0.00 0.11 -0.04 2.02 0.86 1ywsA19 PRO 75 HG2 -0.31 -0.03 -0.02 -0.04 2.03 1.63 1ywsA19 PRO 75 HG3 -0.39 0.06 0.03 -0.04 2.03 1.69 1ywsA19 PRO 75 HD2 -0.66 0.04 0.12 -0.04 3.68 3.14 1ywsA19 PRO 75 HD3 -0.92 0.18 0.10 -0.04 3.65 2.96 1ywsA19 GLU 76 H -0.02 0.08 0.11 -0.55 8.60 8.22 1ywsA19 GLU 76 HA -0.01 0.13 0.56 -0.75 4.29 4.22 1ywsA19 GLU 76 HB2 0.07 0.04 0.07 -0.04 2.09 2.23 1ywsA19 GLU 76 HB3 0.09 -0.02 0.10 -0.04 1.99 2.13 1ywsA19 GLU 76 HG2 0.57 -0.06 0.11 -0.04 2.34 2.92 1ywsA19 GLU 76 HG3 0.20 0.06 -0.11 -0.04 2.34 2.45 1ywsA19 PRO 77 HA 0.00 -0.00 0.22 -0.51 4.44 4.15 1ywsA19 PRO 77 HB2 0.02 0.15 -0.15 -0.04 2.28 2.26 1ywsA19 PRO 77 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.93 1ywsA19 PRO 77 HG2 0.01 0.02 -0.08 -0.04 2.03 1.94 1ywsA19 PRO 77 HG3 -0.01 0.05 0.03 -0.04 2.03 2.07 1ywsA19 PRO 77 HD2 0.02 0.07 0.13 -0.04 3.68 3.86 1ywsA19 PRO 77 HD3 -0.01 0.17 0.21 -0.04 3.65 3.99 1ywsA19 ILE 78 H 0.03 0.12 0.11 -0.55 8.25 7.96 1ywsA19 ILE 78 HA 0.08 0.15 0.54 -0.75 4.18 4.19 1ywsA19 ILE 78 HB 0.07 -0.06 0.05 -0.04 1.89 1.90 1ywsA19 ILE 78 HG12 0.05 0.05 0.06 -0.04 1.49 1.61 1ywsA19 ILE 78 HG13 0.04 -0.04 0.20 -0.04 1.21 1.37 1ywsA19 ILE 78 HG23 0.11 0.05 0.05 -0.04 0.93 1.10 1ywsA19 ILE 78 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.82 1ywsA19 ALA 79 H 0.04 0.28 0.23 -0.55 8.40 8.41 1ywsA19 ALA 79 HA 0.02 0.04 0.30 -0.75 4.34 3.95 1ywsA19 ALA 79 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1ywsA19 ALA 80 H 0.03 0.05 -1.15 -0.55 8.40 6.79 1ywsA19 ALA 80 HA 0.02 0.14 0.75 -0.75 4.34 4.49 1ywsA19 ALA 80 HB3 0.02 -0.00 -0.11 -0.04 1.41 1.28 1ywsA19 ALA 81 H 0.01 0.10 0.10 -0.55 8.40 8.06 1ywsA19 ALA 81 HA 0.01 0.07 0.45 -0.75 4.34 4.11 1ywsA19 ALA 81 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1ywsA19 ALA 82 H 0.01 0.21 0.09 -0.55 8.40 8.16 1ywsA19 ALA 82 HA 0.01 0.24 0.71 -0.75 4.34 4.55 1ywsA19 ALA 82 HB3 0.01 0.03 0.02 -0.04 1.41 1.43