============================================================================= 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 -8.617 7.910 -11.350 -99.200 -91.000 PHE 14 1.000 6.575 5.462 -33.321 -99.200 -91.000 PHE 21 1.000 1.171 8.026 -30.458 -99.200 -91.000 TYR 23 0.840 3.937 2.854 -21.044 -99.200 -91.000 PHE 31 1.000 -2.030 1.995 -19.353 -99.200 -91.000 TYR 34 0.840 -8.883 3.443 -31.092 -99.200 -91.000 PHE 39 1.000 -8.044 16.340 -36.724 -99.200 -91.000 PHE 58 1.000 -3.543 17.052 -27.818 -99.200 -91.000 TYR 66 0.840 4.962 10.638 -33.237 -99.200 -91.000 TYR 67 0.840 -3.938 11.822 -37.651 -99.200 -91.000 HIS 73 0.900 -7.793 8.165 -45.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywsA10 MET 1 HA 0.08 -0.02 0.12 -0.75 4.52 3.95 1ywsA10 MET 1 HB2 0.07 -0.03 -0.04 -0.04 2.15 2.11 1ywsA10 MET 1 HB3 0.04 -0.03 0.06 -0.04 2.03 2.07 1ywsA10 MET 1 HG2 0.05 0.00 0.03 -0.04 2.63 2.67 1ywsA10 MET 1 HG3 0.08 0.01 0.03 -0.04 2.56 2.64 1ywsA10 MET 1 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.09 1ywsA10 SER 2 H 0.06 0.25 0.07 -0.55 8.46 8.29 1ywsA10 SER 2 HA -0.15 0.18 0.86 -0.75 4.49 4.62 1ywsA10 SER 2 HB2 -0.58 0.03 -0.03 -0.04 3.95 3.33 1ywsA10 SER 2 HB3 -0.26 -0.09 0.14 -0.04 3.93 3.68 1ywsA10 THR 3 H -0.30 0.12 0.10 -0.55 8.28 7.66 1ywsA10 THR 3 HA -0.24 0.31 0.77 -0.75 4.39 4.47 1ywsA10 THR 3 HB -0.12 0.01 0.11 -0.04 4.32 4.28 1ywsA10 THR 3 HG23 -0.09 -0.01 -0.23 -0.04 1.22 0.85 1ywsA10 TYR 4 H -0.09 0.41 0.34 -0.55 8.29 8.40 1ywsA10 TYR 4 HA -0.01 0.20 0.90 -0.75 4.56 4.91 1ywsA10 TYR 4 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 1ywsA10 TYR 4 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 1ywsA10 TYR 4 HD2 0.01 0.00 0.02 -0.04 7.15 7.14 1ywsA10 TYR 4 HE2 0.01 0.06 0.01 -0.04 6.85 6.89 1ywsA10 ASP 5 H -0.02 0.10 0.18 -0.55 8.40 8.11 1ywsA10 ASP 5 HA -0.01 0.19 0.54 -0.75 4.63 4.60 1ywsA10 ASP 5 HB2 0.01 0.06 -0.19 -0.04 2.71 2.54 1ywsA10 ASP 5 HB3 -0.09 -0.04 -0.06 -0.04 2.70 2.46 1ywsA10 GLU 6 H -0.06 0.24 0.07 -0.55 8.60 8.30 1ywsA10 GLU 6 HA -0.08 0.30 0.75 -0.75 4.29 4.50 1ywsA10 GLU 6 HB2 -0.05 0.07 -0.23 -0.04 2.09 1.84 1ywsA10 GLU 6 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.91 1ywsA10 GLU 6 HG2 -0.05 -0.03 -0.31 -0.04 2.34 1.90 1ywsA10 GLU 6 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.02 1ywsA10 ILE 7 H -0.12 0.63 0.27 -0.55 8.25 8.48 1ywsA10 ILE 7 HA -0.09 0.20 0.93 -0.75 4.18 4.47 1ywsA10 ILE 7 HB -0.19 0.04 -0.08 -0.04 1.89 1.61 1ywsA10 ILE 7 HG12 -0.27 0.06 -0.10 -0.04 1.49 1.13 1ywsA10 ILE 7 HG13 -0.16 0.00 -0.43 -0.04 1.21 0.58 1ywsA10 ILE 7 HG23 -0.13 -0.00 0.08 -0.04 0.93 0.83 1ywsA10 ILE 7 HD13 -0.29 0.03 -0.14 -0.04 0.88 0.44 1ywsA10 GLU 8 H -0.07 0.16 0.17 -0.55 8.60 8.32 1ywsA10 GLU 8 HA -0.06 0.16 0.81 -0.75 4.29 4.44 1ywsA10 GLU 8 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 1ywsA10 GLU 8 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.02 1ywsA10 GLU 8 HG2 -0.05 0.04 0.00 -0.04 2.34 2.29 1ywsA10 GLU 8 HG3 -0.04 -0.01 -0.00 -0.04 2.34 2.24 1ywsA10 ILE 9 H -0.08 0.78 0.28 -0.55 8.25 8.68 1ywsA10 ILE 9 HA -0.22 0.06 0.18 -0.75 4.18 3.45 1ywsA10 ILE 9 HB -0.18 0.05 -0.04 -0.04 1.89 1.68 1ywsA10 ILE 9 HG12 -0.62 0.06 -0.20 -0.04 1.49 0.69 1ywsA10 ILE 9 HG13 -1.05 0.02 -0.07 -0.04 1.21 0.07 1ywsA10 ILE 9 HG23 -0.09 0.00 0.05 -0.04 0.93 0.85 1ywsA10 ILE 9 HD13 -0.48 -0.02 -0.12 -0.04 0.88 0.23 1ywsA10 GLU 10 H -0.04 0.00 -0.28 -0.55 8.60 7.73 1ywsA10 GLU 10 HA 0.07 0.13 0.38 -0.75 4.29 4.12 1ywsA10 GLU 10 HB2 0.08 0.07 0.02 -0.04 2.09 2.22 1ywsA10 GLU 10 HB3 0.05 -0.05 0.05 -0.04 1.99 1.99 1ywsA10 GLU 10 HG2 -0.00 -0.14 -0.01 -0.04 2.34 2.14 1ywsA10 GLU 10 HG3 0.03 0.08 -0.15 -0.04 2.34 2.26 1ywsA10 ASP 11 H 0.00 0.11 -0.33 -0.55 8.40 7.63 1ywsA10 ASP 11 HA 0.08 0.11 0.54 -0.75 4.63 4.61 1ywsA10 ASP 11 HB2 -0.00 -0.10 0.07 -0.04 2.71 2.64 1ywsA10 ASP 11 HB3 -0.05 0.03 0.07 -0.04 2.70 2.70 1ywsA10 MET 12 H 0.01 0.16 -0.17 -0.55 8.47 7.92 1ywsA10 MET 12 HA 0.17 -0.00 0.41 -0.75 4.52 4.35 1ywsA10 MET 12 HB2 0.05 0.15 -0.03 -0.04 2.15 2.27 1ywsA10 MET 12 HB3 0.27 0.01 -0.15 -0.04 2.03 2.11 1ywsA10 MET 12 HG2 -0.10 0.01 -0.18 -0.04 2.63 2.32 1ywsA10 MET 12 HG3 -0.11 -0.07 -0.23 -0.04 2.56 2.11 1ywsA10 MET 12 HE3 0.12 0.00 -0.36 -0.04 2.10 1.81 1ywsA10 THR 13 H 0.29 0.33 0.22 -0.55 8.28 8.57 1ywsA10 THR 13 HA 0.16 0.15 0.79 -0.75 4.39 4.74 1ywsA10 THR 13 HB 0.04 0.10 0.18 -0.04 4.32 4.60 1ywsA10 THR 13 HG23 -0.15 0.01 -0.07 -0.04 1.22 0.97 1ywsA10 PHE 14 H 0.16 0.20 0.16 -0.55 8.34 8.31 1ywsA10 PHE 14 HA -1.11 0.06 0.73 -0.75 4.62 3.55 1ywsA10 PHE 14 HB2 -0.45 0.01 -0.05 -0.04 3.15 2.62 1ywsA10 PHE 14 HB3 -0.59 0.02 0.02 -0.04 3.06 2.47 1ywsA10 PHE 14 HD2 0.06 0.05 -0.01 -0.04 7.28 7.33 1ywsA10 PHE 14 HE2 0.05 0.03 0.02 -0.04 7.38 7.44 1ywsA10 PHE 14 HZ 0.03 -0.00 0.02 -0.04 7.32 7.33 1ywsA10 GLU 15 H -0.28 0.73 0.36 -0.55 8.60 8.86 1ywsA10 GLU 15 HA -0.19 0.23 0.99 -0.75 4.29 4.56 1ywsA10 GLU 15 HB2 -0.10 0.04 -0.05 -0.04 2.09 1.93 1ywsA10 GLU 15 HB3 -0.07 0.00 0.16 -0.04 1.99 2.04 1ywsA10 GLU 15 HG2 -0.05 -0.26 -0.02 -0.04 2.34 1.97 1ywsA10 GLU 15 HG3 -0.09 0.08 0.04 -0.04 2.34 2.33 1ywsA10 PRO 16 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1ywsA10 PRO 16 HB2 0.04 0.16 0.04 -0.04 2.28 2.47 1ywsA10 PRO 16 HB3 0.12 0.07 -0.01 -0.04 2.02 2.16 1ywsA10 PRO 16 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 1ywsA10 PRO 16 HG3 0.12 0.07 0.03 -0.04 2.03 2.21 1ywsA10 PRO 16 HD2 -0.15 0.10 0.23 -0.04 3.68 3.83 1ywsA10 PRO 16 HD3 0.03 0.19 -0.18 -0.04 3.65 3.65 1ywsA10 GLU 17 H -0.03 0.06 -0.34 -0.55 8.60 7.74 1ywsA10 GLU 17 HA -0.01 0.13 0.39 -0.75 4.29 4.05 1ywsA10 GLU 17 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.00 1ywsA10 GLU 17 HB3 -0.02 0.03 0.05 -0.04 1.99 2.02 1ywsA10 GLU 17 HG2 -0.05 -0.07 0.05 -0.04 2.34 2.24 1ywsA10 GLU 17 HG3 -0.04 0.01 0.02 -0.04 2.34 2.30 1ywsA10 ASN 18 H -0.01 0.18 -0.21 -0.55 8.53 7.95 1ywsA10 ASN 18 HA 0.02 0.23 0.77 -0.75 4.76 5.03 1ywsA10 ASN 18 HB2 0.01 -0.06 0.01 -0.04 2.88 2.80 1ywsA10 ASN 18 HB3 0.06 -0.03 -0.00 -0.04 2.79 2.77 1ywsA10 ASN 18 HD21 0.01 -0.05 -0.14 -0.04 7.03 6.81 1ywsA10 ASN 18 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 1ywsA10 GLN 19 H 0.00 0.17 -0.36 -0.55 8.47 7.74 1ywsA10 GLN 19 HA -0.02 0.04 0.28 -0.75 4.36 3.90 1ywsA10 GLN 19 HB2 0.02 0.14 -0.03 -0.04 2.15 2.24 1ywsA10 GLN 19 HB3 -0.05 -0.16 0.20 -0.04 2.02 1.97 1ywsA10 GLN 19 HG2 -0.02 -0.09 -0.16 -0.04 2.40 2.09 1ywsA10 GLN 19 HG3 -0.02 0.19 -0.21 -0.04 2.39 2.31 1ywsA10 GLN 19 HE21 -0.00 0.53 -0.05 -0.04 6.97 7.41 1ywsA10 GLN 19 HE22 0.00 0.12 -0.09 -0.04 7.69 7.68 1ywsA10 MET 20 H -0.01 0.48 0.02 -0.55 8.47 8.40 1ywsA10 MET 20 HA 0.12 -0.03 0.90 -0.75 4.52 4.75 1ywsA10 MET 20 HB2 -0.03 0.21 0.11 -0.04 2.15 2.41 1ywsA10 MET 20 HB3 0.18 0.07 -0.24 -0.04 2.03 1.99 1ywsA10 MET 20 HG2 0.03 -0.07 -0.21 -0.04 2.63 2.34 1ywsA10 MET 20 HG3 -0.01 -0.00 -0.35 -0.04 2.56 2.15 1ywsA10 MET 20 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1ywsA10 PHE 21 H 0.20 0.66 0.35 -0.55 8.34 9.00 1ywsA10 PHE 21 HA 0.05 0.18 1.10 -0.75 4.62 5.19 1ywsA10 PHE 21 HB2 -0.02 -0.05 0.03 -0.04 3.15 3.07 1ywsA10 PHE 21 HB3 0.01 0.03 -0.15 -0.04 3.06 2.92 1ywsA10 PHE 21 HD2 0.02 -0.02 -0.39 -0.04 7.28 6.84 1ywsA10 PHE 21 HE2 -0.10 0.09 -0.19 -0.04 7.38 7.14 1ywsA10 PHE 21 HZ -0.95 -0.02 -0.14 -0.04 7.32 6.17 1ywsA10 THR 22 H 0.10 0.79 0.34 -0.55 8.28 8.96 1ywsA10 THR 22 HA 0.14 0.43 0.90 -0.75 4.39 5.10 1ywsA10 THR 22 HB 0.05 -0.06 -0.01 -0.04 4.32 4.26 1ywsA10 THR 22 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 1ywsA10 TYR 23 H 0.27 0.43 0.15 -0.55 8.29 8.59 1ywsA10 TYR 23 HA 0.09 0.19 0.66 -0.75 4.56 4.75 1ywsA10 TYR 23 HB2 0.08 -0.02 -0.17 -0.04 3.06 2.91 1ywsA10 TYR 23 HB3 0.29 -0.08 -0.01 -0.04 2.98 3.14 1ywsA10 TYR 23 HD2 0.18 -0.04 -0.09 -0.04 7.15 7.17 1ywsA10 TYR 23 HE2 0.06 0.04 -0.04 -0.04 6.85 6.88 1ywsA10 PRO 24 HA -0.08 0.00 0.35 -0.51 4.44 4.21 1ywsA10 PRO 24 HB2 -0.16 0.04 0.03 -0.04 2.28 2.15 1ywsA10 PRO 24 HB3 -0.14 0.03 0.06 -0.04 2.02 1.93 1ywsA10 PRO 24 HG2 -0.63 0.04 0.11 -0.04 2.03 1.50 1ywsA10 PRO 24 HG3 -0.27 0.06 0.07 -0.04 2.03 1.84 1ywsA10 PRO 24 HD2 -0.94 0.12 0.21 -0.04 3.68 3.02 1ywsA10 PRO 24 HD3 -0.21 0.14 0.09 -0.04 3.65 3.63 1ywsA10 CYS 25 H -0.07 0.12 0.37 -0.55 8.50 8.37 1ywsA10 CYS 25 HA 0.04 0.23 0.92 -0.75 4.58 5.01 1ywsA10 CYS 25 HB2 -0.72 -0.03 0.06 -0.04 2.97 2.24 1ywsA10 CYS 25 HB3 -0.40 0.03 0.32 -0.04 2.97 2.87 1ywsA10 PRO 26 HA -0.04 0.07 0.78 -0.51 4.44 4.74 1ywsA10 PRO 26 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1ywsA10 PRO 26 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 1ywsA10 PRO 26 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1ywsA10 PRO 26 HG3 0.01 0.05 0.04 -0.04 2.03 2.10 1ywsA10 PRO 26 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1ywsA10 PRO 26 HD3 0.04 0.20 0.22 -0.04 3.65 4.07 1ywsA10 CYS 27 H -0.05 0.14 0.07 -0.55 8.50 8.12 1ywsA10 CYS 27 HA -0.03 0.10 0.46 -0.75 4.58 4.36 1ywsA10 CYS 27 HB2 -0.05 0.01 -0.05 -0.04 2.97 2.84 1ywsA10 CYS 27 HB3 -0.06 0.26 -0.16 -0.04 2.97 2.96 1ywsA10 GLY 28 H -0.06 0.19 0.18 -0.55 8.43 8.19 1ywsA10 GLY 28 HA2 -0.03 0.04 0.36 -0.51 4.01 3.87 1ywsA10 GLY 28 HA3 -0.03 0.12 0.49 -0.51 4.01 4.08 1ywsA10 ASP 29 H -0.08 0.07 0.20 -0.55 8.40 8.05 1ywsA10 ASP 29 HA -0.05 0.18 0.73 -0.75 4.63 4.73 1ywsA10 ASP 29 HB2 -0.04 -0.05 -0.24 -0.04 2.71 2.34 1ywsA10 ASP 29 HB3 -0.07 0.11 0.03 -0.04 2.70 2.73 1ywsA10 ARG 30 H -0.06 0.19 0.19 -0.55 8.46 8.23 1ywsA10 ARG 30 HA -0.18 0.14 1.13 -0.75 4.34 4.67 1ywsA10 ARG 30 HB2 0.02 0.20 -0.09 -0.04 1.90 1.99 1ywsA10 ARG 30 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.66 1ywsA10 ARG 30 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1ywsA10 ARG 30 HG3 -0.01 0.08 -0.10 -0.04 1.67 1.60 1ywsA10 ARG 30 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.09 1ywsA10 ARG 30 HD3 -0.00 -0.03 -0.19 -0.04 3.22 2.96 1ywsA10 PHE 31 H -0.10 0.36 0.24 -0.55 8.34 8.28 1ywsA10 PHE 31 HA 0.02 0.05 0.17 -0.75 4.62 4.11 1ywsA10 PHE 31 HB2 0.14 -0.09 0.09 -0.04 3.15 3.25 1ywsA10 PHE 31 HB3 0.04 -0.01 -0.20 -0.04 3.06 2.86 1ywsA10 PHE 31 HD2 0.17 0.09 -0.19 -0.04 7.28 7.31 1ywsA10 PHE 31 HE2 0.13 0.02 -0.17 -0.04 7.38 7.31 1ywsA10 PHE 31 HZ 0.07 0.02 -0.09 -0.04 7.32 7.27 1ywsA10 GLN 32 H 0.10 0.53 0.19 -0.55 8.47 8.75 1ywsA10 GLN 32 HA -0.02 0.24 1.09 -0.75 4.36 4.92 1ywsA10 GLN 32 HB2 -0.04 0.13 0.04 -0.04 2.15 2.24 1ywsA10 GLN 32 HB3 -0.08 0.04 0.26 -0.04 2.02 2.20 1ywsA10 GLN 32 HG2 -0.47 -0.07 -0.12 -0.04 2.40 1.69 1ywsA10 GLN 32 HG3 -0.13 0.01 0.02 -0.04 2.39 2.24 1ywsA10 GLN 32 HE21 -0.03 0.10 0.06 -0.04 6.97 7.07 1ywsA10 GLN 32 HE22 0.02 -0.04 0.02 -0.04 7.69 7.64 1ywsA10 ILE 33 H -0.09 0.67 0.34 -0.55 8.25 8.62 1ywsA10 ILE 33 HA -0.22 0.10 0.72 -0.75 4.18 4.03 1ywsA10 ILE 33 HB -0.03 0.00 -0.08 -0.04 1.89 1.74 1ywsA10 ILE 33 HG12 -0.02 0.02 -0.27 -0.04 1.49 1.19 1ywsA10 ILE 33 HG13 -0.03 0.05 0.11 -0.04 1.21 1.30 1ywsA10 ILE 33 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1ywsA10 ILE 33 HD13 -0.08 -0.02 -0.25 -0.04 0.88 0.48 1ywsA10 TYR 34 H -0.05 0.18 0.20 -0.55 8.29 8.07 1ywsA10 TYR 34 HA 0.05 0.23 0.94 -0.75 4.56 5.03 1ywsA10 TYR 34 HB2 0.03 -0.14 0.15 -0.04 3.06 3.06 1ywsA10 TYR 34 HB3 0.02 0.08 0.17 -0.04 2.98 3.21 1ywsA10 TYR 34 HD2 0.02 0.05 0.03 -0.04 7.15 7.21 1ywsA10 TYR 34 HE2 0.02 0.05 -0.02 -0.04 6.85 6.85 1ywsA10 LEU 35 H 0.12 0.47 0.31 -0.55 8.37 8.72 1ywsA10 LEU 35 HA 0.10 0.06 0.45 -0.75 4.35 4.20 1ywsA10 LEU 35 HB2 -0.27 0.14 0.15 -0.04 1.64 1.62 1ywsA10 LEU 35 HB3 -0.23 0.03 0.01 -0.04 1.64 1.40 1ywsA10 LEU 35 HG -0.10 0.07 -0.09 -0.04 1.64 1.47 1ywsA10 LEU 35 HD13 0.22 -0.02 -0.07 -0.04 0.93 1.03 1ywsA10 LEU 35 HD23 0.22 0.05 -0.15 -0.04 0.89 0.98 1ywsA10 ASP 36 H 0.12 0.13 -0.17 -0.55 8.40 7.93 1ywsA10 ASP 36 HA 0.18 0.13 0.41 -0.75 4.63 4.59 1ywsA10 ASP 36 HB2 0.04 0.07 0.12 -0.04 2.71 2.90 1ywsA10 ASP 36 HB3 0.06 -0.06 0.07 -0.04 2.70 2.73 1ywsA10 ASP 37 H 0.15 0.17 -0.29 -0.55 8.40 7.88 1ywsA10 ASP 37 HA 0.08 0.12 0.43 -0.75 4.63 4.50 1ywsA10 ASP 37 HB2 0.16 -0.07 0.14 -0.04 2.71 2.90 1ywsA10 ASP 37 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 1ywsA10 MET 38 H 0.05 0.22 -0.19 -0.55 8.47 8.01 1ywsA10 MET 38 HA -0.26 0.60 0.60 -0.75 4.52 4.71 1ywsA10 MET 38 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1ywsA10 MET 38 HB3 -0.42 -0.06 0.05 -0.04 2.03 1.56 1ywsA10 MET 38 HG2 -0.18 -0.01 0.02 -0.04 2.63 2.42 1ywsA10 MET 38 HG3 -0.03 0.26 0.03 -0.04 2.56 2.78 1ywsA10 MET 38 HE3 -0.30 -0.02 -0.10 -0.04 2.10 1.64 1ywsA10 PHE 39 H 0.22 0.50 -0.23 -0.55 8.34 8.28 1ywsA10 PHE 39 HA -0.01 0.02 0.47 -0.75 4.62 4.35 1ywsA10 PHE 39 HB2 0.17 0.02 0.10 -0.04 3.15 3.40 1ywsA10 PHE 39 HB3 0.08 0.15 0.11 -0.04 3.06 3.36 1ywsA10 PHE 39 HD2 -0.05 0.00 -0.07 -0.04 7.28 7.13 1ywsA10 PHE 39 HE2 -0.07 0.01 -0.00 -0.04 7.38 7.28 1ywsA10 PHE 39 HZ -0.05 -0.02 0.02 -0.04 7.32 7.23 1ywsA10 GLU 40 H 0.09 0.18 -0.53 -0.55 8.60 7.81 1ywsA10 GLU 40 HA 0.00 0.06 0.42 -0.75 4.29 4.02 1ywsA10 GLU 40 HB2 0.03 0.21 0.19 -0.04 2.09 2.49 1ywsA10 GLU 40 HB3 0.02 -0.06 0.12 -0.04 1.99 2.03 1ywsA10 GLU 40 HG2 0.14 0.17 0.09 -0.04 2.34 2.70 1ywsA10 GLU 40 HG3 0.06 -0.07 0.04 -0.04 2.34 2.33 1ywsA10 GLY 41 H -0.12 0.30 -0.72 -0.55 8.43 7.35 1ywsA10 GLY 41 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.71 1ywsA10 GLY 41 HA3 -0.03 0.13 0.68 -0.51 4.01 4.29 1ywsA10 GLU 42 H -0.08 0.23 -0.09 -0.55 8.60 8.11 1ywsA10 GLU 42 HA -0.01 0.18 0.91 -0.75 4.29 4.62 1ywsA10 GLU 42 HB2 -0.01 0.04 -0.07 -0.04 2.09 2.01 1ywsA10 GLU 42 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 1ywsA10 GLU 42 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1ywsA10 GLU 42 HG3 -0.02 -0.06 -0.16 -0.04 2.34 2.06 1ywsA10 LYS 43 H -0.02 0.19 0.03 -0.55 8.42 8.06 1ywsA10 LYS 43 HA -0.14 0.10 0.77 -0.75 4.32 4.30 1ywsA10 LYS 43 HB2 0.02 0.13 0.15 -0.04 1.87 2.13 1ywsA10 LYS 43 HB3 -0.21 0.07 -0.19 -0.04 1.79 1.42 1ywsA10 LYS 43 HG2 0.06 -0.15 0.23 -0.04 1.46 1.56 1ywsA10 LYS 43 HG3 0.28 0.05 0.06 -0.04 1.46 1.81 1ywsA10 LYS 43 HD2 0.42 0.06 -0.06 -0.04 1.69 2.08 1ywsA10 LYS 43 HD3 0.07 -0.17 0.03 -0.04 1.68 1.57 1ywsA10 LYS 43 HE2 0.07 -0.03 0.03 -0.04 2.99 3.02 1ywsA10 LYS 43 HE3 0.07 0.08 0.06 -0.04 2.99 3.15 1ywsA10 VAL 44 H -0.06 0.25 0.01 -0.55 8.24 7.90 1ywsA10 VAL 44 HA -0.05 0.15 0.62 -0.75 4.13 4.10 1ywsA10 VAL 44 HB -0.04 0.08 -0.01 -0.04 2.12 2.11 1ywsA10 VAL 44 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 1ywsA10 VAL 44 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.58 1ywsA10 ALA 45 H -0.05 0.56 0.20 -0.55 8.40 8.57 1ywsA10 ALA 45 HA 0.00 0.23 0.87 -0.75 4.34 4.68 1ywsA10 ALA 45 HB3 0.02 -0.02 -0.20 -0.04 1.41 1.16 1ywsA10 VAL 46 H 0.04 0.62 0.34 -0.55 8.24 8.69 1ywsA10 VAL 46 HA 0.13 0.33 1.11 -0.75 4.13 4.94 1ywsA10 VAL 46 HB 0.05 -0.00 -0.06 -0.04 2.12 2.06 1ywsA10 VAL 46 HG13 0.02 0.01 0.10 -0.04 0.97 1.06 1ywsA10 VAL 46 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 1ywsA10 CYS 47 H 0.11 0.78 0.34 -0.55 8.50 9.18 1ywsA10 CYS 47 HA -0.05 0.32 0.99 -0.75 4.58 5.09 1ywsA10 CYS 47 HB2 -0.62 -0.03 -0.06 -0.04 2.97 2.22 1ywsA10 CYS 47 HB3 -0.23 -0.16 0.10 -0.04 2.97 2.63 1ywsA10 PRO 48 HA -0.01 0.12 0.58 -0.51 4.44 4.61 1ywsA10 PRO 48 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.25 1ywsA10 PRO 48 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1ywsA10 PRO 48 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 1ywsA10 PRO 48 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1ywsA10 PRO 48 HD2 -0.07 0.16 0.15 -0.04 3.68 3.88 1ywsA10 PRO 48 HD3 -0.02 0.29 0.15 -0.04 3.65 4.02 1ywsA10 SER 49 H -0.01 0.21 0.01 -0.55 8.46 8.12 1ywsA10 SER 49 HA -0.02 0.07 0.31 -0.75 4.49 4.10 1ywsA10 SER 49 HB2 -0.03 -0.02 -0.31 -0.04 3.95 3.55 1ywsA10 SER 49 HB3 -0.05 0.10 0.27 -0.04 3.93 4.22 1ywsA10 CYS 50 H -0.06 0.32 -0.43 -0.55 8.50 7.78 1ywsA10 CYS 50 HA -0.02 0.20 0.70 -0.75 4.58 4.71 1ywsA10 CYS 50 HB2 -0.02 0.05 -0.02 -0.04 2.97 2.93 1ywsA10 CYS 50 HB3 -0.05 -0.03 -0.04 -0.04 2.97 2.81 1ywsA10 SER 51 H -0.03 0.03 -0.29 -0.55 8.46 7.63 1ywsA10 SER 51 HA 0.02 0.18 0.37 -0.75 4.49 4.31 1ywsA10 SER 51 HB2 0.01 -0.09 -0.21 -0.04 3.95 3.62 1ywsA10 SER 51 HB3 0.02 0.25 0.27 -0.04 3.93 4.43 1ywsA10 LEU 52 H 0.04 0.19 0.19 -0.55 8.37 8.25 1ywsA10 LEU 52 HA 0.15 0.27 0.83 -0.75 4.35 4.84 1ywsA10 LEU 52 HB2 0.11 0.07 -0.20 -0.04 1.64 1.59 1ywsA10 LEU 52 HB3 0.25 -0.09 -0.02 -0.04 1.64 1.74 1ywsA10 LEU 52 HG 0.31 -0.01 -0.17 -0.04 1.64 1.72 1ywsA10 LEU 52 HD13 0.18 0.01 0.07 -0.04 0.93 1.16 1ywsA10 LEU 52 HD23 0.33 -0.01 -0.08 -0.04 0.89 1.09 1ywsA10 MET 53 H 0.18 0.29 0.17 -0.55 8.47 8.56 1ywsA10 MET 53 HA 0.13 0.42 1.07 -0.75 4.52 5.38 1ywsA10 MET 53 HB2 0.03 0.14 -0.11 -0.04 2.15 2.17 1ywsA10 MET 53 HB3 0.00 -0.04 -0.19 -0.04 2.03 1.76 1ywsA10 MET 53 HG2 0.05 -0.01 -0.17 -0.04 2.63 2.47 1ywsA10 MET 53 HG3 0.08 -0.09 -0.55 -0.04 2.56 1.95 1ywsA10 MET 53 HE3 0.05 0.03 -0.23 -0.04 2.10 1.90 1ywsA10 ILE 54 H -0.01 0.55 0.28 -0.55 8.25 8.52 1ywsA10 ILE 54 HA -0.07 0.02 0.92 -0.75 4.18 4.29 1ywsA10 ILE 54 HB -0.13 -0.05 -0.14 -0.04 1.89 1.53 1ywsA10 ILE 54 HG12 -0.20 0.09 -0.46 -0.04 1.49 0.88 1ywsA10 ILE 54 HG13 -0.39 -0.01 -0.18 -0.04 1.21 0.58 1ywsA10 ILE 54 HG23 -0.13 0.01 -0.29 -0.04 0.93 0.48 1ywsA10 ILE 54 HD13 -0.36 0.01 -0.04 -0.04 0.88 0.45 1ywsA10 ASP 55 H -0.08 0.67 0.34 -0.55 8.40 8.78 1ywsA10 ASP 55 HA -0.05 0.23 0.72 -0.75 4.63 4.77 1ywsA10 ASP 55 HB2 -0.06 0.03 0.22 -0.04 2.71 2.86 1ywsA10 ASP 55 HB3 -0.05 -0.10 0.10 -0.04 2.70 2.61 1ywsA10 VAL 56 H -0.02 0.40 -0.02 -0.55 8.24 8.05 1ywsA10 VAL 56 HA -0.08 0.40 1.00 -0.75 4.13 4.70 1ywsA10 VAL 56 HB -0.11 0.02 -0.29 -0.04 2.12 1.71 1ywsA10 VAL 56 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.64 1ywsA10 VAL 56 HG23 -0.14 -0.00 -0.40 -0.04 0.95 0.37 1ywsA10 VAL 57 H -0.05 0.74 0.20 -0.55 8.24 8.59 1ywsA10 VAL 57 HA -0.00 0.10 0.52 -0.75 4.13 3.99 1ywsA10 VAL 57 HB -0.05 -0.18 0.12 -0.04 2.12 1.97 1ywsA10 VAL 57 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.75 1ywsA10 VAL 57 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 1ywsA10 PHE 58 H -0.03 0.25 0.27 -0.55 8.34 8.28 1ywsA10 PHE 58 HA -0.12 0.06 0.87 -0.75 4.62 4.67 1ywsA10 PHE 58 HB2 -0.09 -0.03 0.05 -0.04 3.15 3.04 1ywsA10 PHE 58 HB3 -0.13 0.07 -0.09 -0.04 3.06 2.87 1ywsA10 PHE 58 HD2 -0.04 0.08 -0.10 -0.04 7.28 7.17 1ywsA10 PHE 58 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.18 1ywsA10 PHE 58 HZ -0.04 0.06 -0.08 -0.04 7.32 7.22 1ywsA10 ASP 59 H 0.09 0.14 0.19 -0.55 8.40 8.27 1ywsA10 ASP 59 HA -0.22 0.30 0.80 -0.75 4.63 4.76 1ywsA10 ASP 59 HB2 -0.05 0.13 -0.02 -0.04 2.71 2.72 1ywsA10 ASP 59 HB3 0.03 -0.26 0.05 -0.04 2.70 2.48 1ywsA10 LYS 60 H -0.02 0.23 0.14 -0.55 8.42 8.21 1ywsA10 LYS 60 HA 0.16 0.18 0.48 -0.75 4.32 4.38 1ywsA10 LYS 60 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1ywsA10 LYS 60 HB3 0.05 0.06 0.02 -0.04 1.79 1.88 1ywsA10 LYS 60 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1ywsA10 LYS 60 HG3 0.06 0.10 0.05 -0.04 1.46 1.63 1ywsA10 LYS 60 HD2 0.01 -0.13 -0.08 -0.04 1.69 1.45 1ywsA10 LYS 60 HD3 -0.06 0.00 0.05 -0.04 1.68 1.63 1ywsA10 LYS 60 HE2 0.10 0.08 -0.02 -0.04 2.99 3.11 1ywsA10 LYS 60 HE3 -0.07 0.04 -0.02 -0.04 2.99 2.90 1ywsA10 GLU 61 H 0.05 0.04 -0.12 -0.55 8.60 8.02 1ywsA10 GLU 61 HA 0.07 0.20 0.41 -0.75 4.29 4.21 1ywsA10 GLU 61 HB2 0.05 0.10 -0.01 -0.04 2.09 2.18 1ywsA10 GLU 61 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 1ywsA10 GLU 61 HG2 0.03 -0.14 0.03 -0.04 2.34 2.22 1ywsA10 GLU 61 HG3 0.06 0.05 -0.15 -0.04 2.34 2.26 1ywsA10 ASP 62 H 0.10 -0.04 -0.28 -0.55 8.40 7.63 1ywsA10 ASP 62 HA 0.30 0.12 0.41 -0.75 4.63 4.70 1ywsA10 ASP 62 HB2 0.10 -0.10 0.16 -0.04 2.71 2.83 1ywsA10 ASP 62 HB3 0.05 0.09 -0.05 -0.04 2.70 2.74 1ywsA10 LEU 63 H 0.20 0.49 -0.15 -0.55 8.37 8.36 1ywsA10 LEU 63 HA 0.31 0.01 0.29 -0.75 4.35 4.20 1ywsA10 LEU 63 HB2 0.23 0.09 0.13 -0.04 1.64 2.05 1ywsA10 LEU 63 HB3 0.35 0.03 -0.03 -0.04 1.64 1.95 1ywsA10 LEU 63 HG 0.32 0.19 0.05 -0.04 1.64 2.16 1ywsA10 LEU 63 HD13 0.03 0.01 -0.16 -0.04 0.93 0.76 1ywsA10 LEU 63 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 1ywsA10 ALA 64 H 0.18 0.43 -0.22 -0.55 8.40 8.25 1ywsA10 ALA 64 HA 0.08 0.06 0.34 -0.75 4.34 4.06 1ywsA10 ALA 64 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 1ywsA10 GLU 65 H 0.15 0.53 -0.15 -0.55 8.60 8.58 1ywsA10 GLU 65 HA 0.03 0.06 0.40 -0.75 4.29 4.02 1ywsA10 GLU 65 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1ywsA10 GLU 65 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 1ywsA10 GLU 65 HG2 -0.19 -0.01 -0.08 -0.04 2.34 2.01 1ywsA10 GLU 65 HG3 -0.05 0.00 0.05 -0.04 2.34 2.30 1ywsA10 TYR 66 H 0.35 0.68 -0.06 -0.55 8.29 8.71 1ywsA10 TYR 66 HA -0.02 0.02 0.45 -0.75 4.56 4.26 1ywsA10 TYR 66 HB2 0.25 0.13 0.05 -0.04 3.06 3.44 1ywsA10 TYR 66 HB3 0.20 -0.05 -0.07 -0.04 2.98 3.03 1ywsA10 TYR 66 HD2 -0.09 0.18 0.05 -0.04 7.15 7.24 1ywsA10 TYR 66 HE2 -0.41 -0.03 -0.02 -0.04 6.85 6.35 1ywsA10 TYR 67 H 0.41 0.70 -0.17 -0.55 8.29 8.68 1ywsA10 TYR 67 HA 0.11 -0.04 0.50 -0.75 4.56 4.37 1ywsA10 TYR 67 HB2 0.09 0.20 0.21 -0.04 3.06 3.52 1ywsA10 TYR 67 HB3 0.04 0.06 -0.09 -0.04 2.98 2.96 1ywsA10 TYR 67 HD2 0.08 0.20 -0.08 -0.04 7.15 7.32 1ywsA10 TYR 67 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 1ywsA10 GLU 68 H 0.16 0.41 -0.25 -0.55 8.60 8.36 1ywsA10 GLU 68 HA 0.06 0.09 0.43 -0.75 4.29 4.12 1ywsA10 GLU 68 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 1ywsA10 GLU 68 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 1ywsA10 GLU 68 HG2 0.06 -0.02 0.02 -0.04 2.34 2.35 1ywsA10 GLU 68 HG3 0.09 0.32 0.16 -0.04 2.34 2.86 1ywsA10 GLU 69 H -0.01 0.37 -0.13 -0.55 8.60 8.29 1ywsA10 GLU 69 HA -0.05 0.04 0.52 -0.75 4.29 4.04 1ywsA10 GLU 69 HB2 -0.15 0.01 0.22 -0.04 2.09 2.13 1ywsA10 GLU 69 HB3 -0.17 -0.05 -0.00 -0.04 1.99 1.73 1ywsA10 GLU 69 HG2 -0.26 0.24 -0.03 -0.04 2.34 2.25 1ywsA10 GLU 69 HG3 -0.64 -0.09 -0.05 -0.04 2.34 1.52 1ywsA10 ALA 70 H 0.04 0.69 -0.10 -0.55 8.40 8.47 1ywsA10 ALA 70 HA 0.05 -0.06 0.48 -0.75 4.34 4.05 1ywsA10 ALA 70 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1ywsA10 GLY 71 H 0.02 0.17 -0.47 -0.55 8.43 7.60 1ywsA10 GLY 71 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 1ywsA10 GLY 71 HA3 -0.01 0.08 0.63 -0.51 4.01 4.19 1ywsA10 ILE 72 H 0.03 0.52 0.15 -0.55 8.25 8.40 1ywsA10 ILE 72 HA -0.01 0.16 0.76 -0.75 4.18 4.33 1ywsA10 ILE 72 HB 0.20 0.06 -0.02 -0.04 1.89 2.08 1ywsA10 ILE 72 HG12 -0.08 0.05 -0.16 -0.04 1.49 1.26 1ywsA10 ILE 72 HG13 -0.08 0.23 0.13 -0.04 1.21 1.45 1ywsA10 ILE 72 HG23 0.03 -0.08 0.10 -0.04 0.93 0.94 1ywsA10 ILE 72 HD13 -0.63 -0.04 0.02 -0.04 0.88 0.19 1ywsA10 HIS 73 H 0.23 0.04 0.10 -0.55 8.41 8.23 1ywsA10 HIS 73 HA 0.03 0.12 0.45 -0.75 4.63 4.48 1ywsA10 HIS 73 HB2 0.02 -0.07 0.07 -0.04 3.26 3.25 1ywsA10 HIS 73 HB3 -0.00 0.08 -0.02 -0.04 3.20 3.21 1ywsA10 HIS 73 HD2 0.01 -0.04 0.06 -0.04 6.97 6.97 1ywsA10 HIS 73 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1ywsA10 PRO 74 HA 0.03 0.07 0.35 -0.51 4.44 4.39 1ywsA10 PRO 74 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 1ywsA10 PRO 74 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1ywsA10 PRO 74 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1ywsA10 PRO 74 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1ywsA10 PRO 74 HD2 0.09 0.03 0.17 -0.04 3.68 3.94 1ywsA10 PRO 74 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 1ywsA10 PRO 75 HA -0.25 0.02 0.38 -0.51 4.44 4.08 1ywsA10 PRO 75 HB2 -0.12 0.12 0.03 -0.04 2.28 2.27 1ywsA10 PRO 75 HB3 -0.69 -0.01 0.10 -0.04 2.02 1.37 1ywsA10 PRO 75 HG2 -0.07 0.01 0.03 -0.04 2.03 1.95 1ywsA10 PRO 75 HG3 -0.27 -0.02 0.08 -0.04 2.03 1.78 1ywsA10 PRO 75 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 1ywsA10 PRO 75 HD3 -0.06 0.22 0.17 -0.04 3.65 3.94 1ywsA10 GLU 76 H -0.03 0.04 0.14 -0.55 8.60 8.20 1ywsA10 GLU 76 HA 0.02 0.12 0.55 -0.75 4.29 4.23 1ywsA10 GLU 76 HB2 0.14 -0.05 0.11 -0.04 2.09 2.25 1ywsA10 GLU 76 HB3 0.06 0.08 0.10 -0.04 1.99 2.19 1ywsA10 GLU 76 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 1ywsA10 GLU 76 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1ywsA10 PRO 77 HA 0.02 0.02 0.40 -0.51 4.44 4.37 1ywsA10 PRO 77 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 1ywsA10 PRO 77 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 1ywsA10 PRO 77 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1ywsA10 PRO 77 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1ywsA10 PRO 77 HD2 0.03 0.06 0.23 -0.04 3.68 3.95 1ywsA10 PRO 77 HD3 0.02 0.16 0.18 -0.04 3.65 3.96 1ywsA10 ILE 78 H 0.02 0.12 0.19 -0.55 8.25 8.04 1ywsA10 ILE 78 HA 0.01 0.26 0.86 -0.75 4.18 4.55 1ywsA10 ILE 78 HB 0.02 -0.15 0.13 -0.04 1.89 1.84 1ywsA10 ILE 78 HG12 0.03 0.04 0.11 -0.04 1.49 1.63 1ywsA10 ILE 78 HG13 0.02 -0.07 -0.04 -0.04 1.21 1.08 1ywsA10 ILE 78 HG23 0.06 0.07 -0.04 -0.04 0.93 0.98 1ywsA10 ILE 78 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1ywsA10 ALA 79 H -0.01 0.18 0.11 -0.55 8.40 8.14 1ywsA10 ALA 79 HA -0.00 0.18 0.51 -0.75 4.34 4.27 1ywsA10 ALA 79 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 1ywsA10 ALA 80 H 0.01 0.19 -0.91 -0.55 8.40 7.14 1ywsA10 ALA 80 HA -0.00 0.14 0.84 -0.75 4.34 4.57 1ywsA10 ALA 80 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.31 1ywsA10 ALA 81 H 0.00 0.10 0.11 -0.55 8.40 8.06 1ywsA10 ALA 81 HA 0.01 0.24 0.93 -0.75 4.34 4.77 1ywsA10 ALA 81 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 1ywsA10 ALA 82 H 0.00 -0.02 0.07 -0.55 8.40 7.90 1ywsA10 ALA 82 HA 0.00 0.17 0.31 -0.75 4.34 4.08 1ywsA10 ALA 82 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38