============================================================================= 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 18 0.840 -3.471 8.622 -4.628 -99.200 -91.000 HIS 22 0.900 -4.914 9.182 5.435 -99.200 -91.000 TYR 26 0.840 6.852 8.422 0.287 -99.200 -91.000 TRP 41 1.040 -2.512 4.284 -7.882 -99.200 -91.000 TRP6 41 1.020 -0.345 4.032 -8.781 -99.200 -91.000 PHE 42 1.000 -3.334 0.650 -0.791 -99.200 -91.000 HIS 43 0.900 3.145 5.459 -0.146 -99.200 -91.000 PHE 44 1.000 6.826 -1.607 -4.707 -99.200 -91.000 TRP 57 1.040 0.464 -6.104 -4.580 -99.200 -91.000 TRP6 57 1.020 -0.713 -4.216 -3.793 -99.200 -91.000 PHE 58 1.000 -6.372 -8.984 -6.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wenA12 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 1wenA12 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 1wenA12 SER 2 H -0.00 0.16 0.06 -0.55 8.46 8.12 1wenA12 SER 2 HA -0.01 0.10 0.81 -0.75 4.49 4.65 1wenA12 SER 2 HB2 -0.01 0.07 -0.16 -0.04 3.95 3.81 1wenA12 SER 2 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.91 1wenA12 SER 3 H -0.01 0.13 0.10 -0.55 8.46 8.14 1wenA12 SER 3 HA -0.01 0.16 0.71 -0.75 4.49 4.59 1wenA12 SER 3 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1wenA12 SER 3 HB3 -0.01 0.01 0.03 -0.04 3.93 3.91 1wenA12 GLY 4 H -0.01 0.21 0.16 -0.55 8.43 8.25 1wenA12 GLY 4 HA2 -0.01 0.12 0.64 -0.51 4.01 4.25 1wenA12 GLY 4 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 1wenA12 SER 5 H -0.01 0.31 0.18 -0.55 8.46 8.39 1wenA12 SER 5 HA -0.01 0.09 0.50 -0.75 4.49 4.31 1wenA12 SER 5 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 1wenA12 SER 5 HB3 -0.01 0.13 -0.08 -0.04 3.93 3.93 1wenA12 SER 6 H -0.02 0.18 0.14 -0.55 8.46 8.21 1wenA12 SER 6 HA -0.03 0.18 0.95 -0.75 4.49 4.84 1wenA12 SER 6 HB2 -0.04 0.01 0.02 -0.04 3.95 3.90 1wenA12 SER 6 HB3 -0.03 0.00 0.00 -0.04 3.93 3.87 1wenA12 GLY 7 H -0.03 0.28 0.14 -0.55 8.43 8.28 1wenA12 GLY 7 HA2 -0.02 0.04 0.48 -0.51 4.01 4.01 1wenA12 GLY 7 HA3 -0.02 0.08 0.21 -0.51 4.01 3.78 1wenA12 ASP 8 H -0.02 0.14 0.09 -0.55 8.40 8.06 1wenA12 ASP 8 HA -0.02 0.08 0.54 -0.75 4.63 4.47 1wenA12 ASP 8 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 1wenA12 ASP 8 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 1wenA12 MET 9 H -0.01 0.28 0.32 -0.55 8.47 8.51 1wenA12 MET 9 HA -0.00 0.17 0.90 -0.75 4.52 4.83 1wenA12 MET 9 HB2 -0.01 0.00 -0.00 -0.04 2.15 2.10 1wenA12 MET 9 HB3 -0.00 0.15 0.02 -0.04 2.03 2.16 1wenA12 MET 9 HG2 -0.01 -0.02 -0.06 -0.04 2.63 2.50 1wenA12 MET 9 HG3 -0.01 0.04 -0.01 -0.04 2.56 2.54 1wenA12 MET 9 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.91 1wenA12 PRO 10 HA 0.01 0.01 0.47 -0.51 4.44 4.42 1wenA12 PRO 10 HB2 -0.00 0.10 0.05 -0.04 2.28 2.39 1wenA12 PRO 10 HB3 0.00 -0.02 0.13 -0.04 2.02 2.08 1wenA12 PRO 10 HG2 -0.00 0.10 0.09 -0.04 2.03 2.18 1wenA12 PRO 10 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 1wenA12 PRO 10 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 1wenA12 PRO 10 HD3 -0.00 0.12 0.19 -0.04 3.65 3.92 1wenA12 VAL 11 H 0.01 0.05 0.18 -0.55 8.24 7.93 1wenA12 VAL 11 HA 0.02 0.03 0.36 -0.75 4.13 3.79 1wenA12 VAL 11 HB 0.01 0.00 0.13 -0.04 2.12 2.21 1wenA12 VAL 11 HG13 0.04 0.01 0.17 -0.04 0.97 1.15 1wenA12 VAL 11 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.81 1wenA12 ASP 12 H 0.01 0.23 0.23 -0.55 8.40 8.32 1wenA12 ASP 12 HA -0.01 0.17 0.60 -0.75 4.63 4.63 1wenA12 ASP 12 HB2 0.00 -0.18 0.01 -0.04 2.71 2.50 1wenA12 ASP 12 HB3 -0.00 0.03 0.14 -0.04 2.70 2.83 1wenA12 PRO 13 HA -0.02 0.11 0.33 -0.51 4.44 4.36 1wenA12 PRO 13 HB2 -0.01 0.05 0.05 -0.04 2.28 2.32 1wenA12 PRO 13 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1wenA12 PRO 13 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 1wenA12 PRO 13 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1wenA12 PRO 13 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 1wenA12 PRO 13 HD3 -0.01 0.15 0.15 -0.04 3.65 3.89 1wenA12 ASN 14 H -0.00 -0.03 -0.80 -0.55 8.53 7.15 1wenA12 ASN 14 HA -0.00 0.06 0.36 -0.75 4.76 4.43 1wenA12 ASN 14 HB2 -0.00 0.02 0.04 -0.04 2.88 2.89 1wenA12 ASN 14 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 1wenA12 ASN 14 HD21 0.02 -0.04 -0.11 -0.04 7.03 6.86 1wenA12 ASN 14 HD22 0.00 0.00 -0.15 -0.04 7.74 7.56 1wenA12 GLU 15 H 0.01 0.24 -0.11 -0.55 8.60 8.19 1wenA12 GLU 15 HA 0.01 0.23 0.82 -0.75 4.29 4.60 1wenA12 GLU 15 HB2 0.04 -0.09 -0.00 -0.04 2.09 1.99 1wenA12 GLU 15 HB3 0.05 -0.02 0.00 -0.04 1.99 1.98 1wenA12 GLU 15 HG2 0.01 0.04 -0.31 -0.04 2.34 2.04 1wenA12 GLU 15 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.24 1wenA12 PRO 16 HA -0.10 0.05 0.43 -0.51 4.44 4.31 1wenA12 PRO 16 HB2 -0.46 0.07 -0.08 -0.04 2.28 1.76 1wenA12 PRO 16 HB3 -0.13 0.04 0.07 -0.04 2.02 1.96 1wenA12 PRO 16 HG2 0.16 -0.03 0.09 -0.04 2.03 2.22 1wenA12 PRO 16 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1wenA12 PRO 16 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 1wenA12 PRO 16 HD3 -0.01 0.21 0.15 -0.04 3.65 3.96 1wenA12 THR 17 H -0.13 0.14 0.13 -0.55 8.28 7.87 1wenA12 THR 17 HA 0.07 0.35 0.73 -0.75 4.39 4.79 1wenA12 THR 17 HB 0.16 -0.12 -0.21 -0.04 4.32 4.11 1wenA12 THR 17 HG23 0.09 -0.01 -0.57 -0.04 1.22 0.69 1wenA12 TYR 18 H 0.19 0.19 0.15 -0.55 8.29 8.26 1wenA12 TYR 18 HA -0.09 0.21 0.95 -0.75 4.56 4.88 1wenA12 TYR 18 HB2 -0.18 -0.17 0.12 -0.04 3.06 2.80 1wenA12 TYR 18 HB3 -0.19 0.04 0.05 -0.04 2.98 2.85 1wenA12 TYR 18 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.06 1wenA12 TYR 18 HE2 -0.12 0.05 -0.04 -0.04 6.85 6.69 1wenA12 CYS 19 H -0.05 0.07 0.15 -0.55 8.50 8.12 1wenA12 CYS 19 HA -0.16 0.05 0.46 -0.75 4.58 4.18 1wenA12 CYS 19 HB2 -0.29 -0.03 0.22 -0.04 2.97 2.82 1wenA12 CYS 19 HB3 0.23 0.01 0.08 -0.04 2.97 3.24 1wenA12 LEU 20 H 0.20 0.07 0.21 -0.55 8.37 8.31 1wenA12 LEU 20 HA -0.15 0.21 0.47 -0.75 4.35 4.13 1wenA12 LEU 20 HB2 0.10 -0.06 0.14 -0.04 1.64 1.77 1wenA12 LEU 20 HB3 0.03 0.08 0.05 -0.04 1.64 1.77 1wenA12 LEU 20 HG 0.20 0.04 0.08 -0.04 1.64 1.91 1wenA12 LEU 20 HD13 0.29 -0.02 0.08 -0.04 0.93 1.23 1wenA12 LEU 20 HD23 0.08 0.02 0.02 -0.04 0.89 0.97 1wenA12 CYS 21 H 0.10 -0.01 -0.09 -0.55 8.50 7.95 1wenA12 CYS 21 HA 0.09 0.10 0.29 -0.75 4.58 4.31 1wenA12 CYS 21 HB2 0.12 0.07 0.03 -0.04 2.97 3.16 1wenA12 CYS 21 HB3 0.13 -0.03 0.07 -0.04 2.97 3.10 1wenA12 HIS 22 H -0.05 0.13 -1.32 -0.55 8.41 6.62 1wenA12 HIS 22 HA 0.06 0.11 0.12 -0.75 4.63 4.17 1wenA12 HIS 22 HB2 0.05 0.20 -0.10 -0.04 3.26 3.37 1wenA12 HIS 22 HB3 0.04 -0.09 0.20 -0.04 3.20 3.31 1wenA12 HIS 22 HD2 0.04 -0.05 -0.05 -0.04 6.97 6.87 1wenA12 HIS 22 HE1 0.01 -0.03 0.00 -0.04 7.75 7.68 1wenA12 GLN 23 H 0.22 -0.04 -0.14 -0.55 8.47 7.97 1wenA12 GLN 23 HA 0.17 0.26 0.84 -0.75 4.36 4.87 1wenA12 GLN 23 HB2 0.27 -0.15 -0.06 -0.04 2.15 2.17 1wenA12 GLN 23 HB3 0.38 0.09 0.01 -0.04 2.02 2.46 1wenA12 GLN 23 HG2 0.16 0.16 -0.40 -0.04 2.40 2.29 1wenA12 GLN 23 HG3 0.20 -0.08 -0.12 -0.04 2.39 2.35 1wenA12 GLN 23 HE21 0.10 -0.06 -0.05 -0.04 6.97 6.92 1wenA12 GLN 23 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 1wenA12 VAL 24 H 0.21 0.09 0.07 -0.55 8.24 8.06 1wenA12 VAL 24 HA 0.16 0.33 0.43 -0.75 4.13 4.29 1wenA12 VAL 24 HB 0.10 0.01 0.01 -0.04 2.12 2.19 1wenA12 VAL 24 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 1wenA12 VAL 24 HG23 0.15 0.00 -0.19 -0.04 0.95 0.87 1wenA12 SER 25 H 0.12 0.21 0.10 -0.55 8.46 8.35 1wenA12 SER 25 HA 0.05 -0.01 0.36 -0.75 4.49 4.14 1wenA12 SER 25 HB2 -0.06 0.05 0.15 -0.04 3.95 4.05 1wenA12 SER 25 HB3 -0.03 -0.01 0.18 -0.04 3.93 4.03 1wenA12 TYR 26 H 0.05 0.23 0.29 -0.55 8.29 8.31 1wenA12 TYR 26 HA 0.01 0.10 0.63 -0.75 4.56 4.54 1wenA12 TYR 26 HB2 -0.02 -0.07 0.07 -0.04 3.06 3.00 1wenA12 TYR 26 HB3 0.01 0.06 -0.40 -0.04 2.98 2.60 1wenA12 TYR 26 HD2 -0.04 0.07 -0.19 -0.04 7.15 6.94 1wenA12 TYR 26 HE2 -0.14 -0.06 -0.07 -0.04 6.85 6.53 1wenA12 GLY 27 H 0.22 0.10 0.11 -0.55 8.43 8.31 1wenA12 GLY 27 HA2 0.07 0.02 0.36 -0.51 4.01 3.95 1wenA12 GLY 27 HA3 0.07 0.02 0.38 -0.51 4.01 3.98 1wenA12 GLU 28 H -0.12 0.05 0.18 -0.55 8.60 8.17 1wenA12 GLU 28 HA -0.28 0.09 0.47 -0.75 4.29 3.82 1wenA12 GLU 28 HB2 -0.71 -0.13 0.20 -0.04 2.09 1.41 1wenA12 GLU 28 HB3 -2.20 0.09 0.02 -0.04 1.99 -0.14 1wenA12 GLU 28 HG2 -0.56 0.06 0.05 -0.04 2.34 1.85 1wenA12 GLU 28 HG3 -0.45 0.06 0.06 -0.04 2.34 1.97 1wenA12 MET 29 H -0.02 0.19 0.27 -0.55 8.47 8.37 1wenA12 MET 29 HA 0.25 0.18 1.03 -0.75 4.52 5.22 1wenA12 MET 29 HB2 0.30 -0.02 0.01 -0.04 2.15 2.40 1wenA12 MET 29 HB3 0.42 -0.01 0.13 -0.04 2.03 2.53 1wenA12 MET 29 HG2 0.08 -0.05 -0.15 -0.04 2.63 2.46 1wenA12 MET 29 HG3 0.10 0.28 -0.41 -0.04 2.56 2.49 1wenA12 MET 29 HE3 -0.29 -0.03 -0.23 -0.04 2.10 1.51 1wenA12 ILE 30 H -0.08 0.32 0.28 -0.55 8.25 8.22 1wenA12 ILE 30 HA -0.36 0.21 0.81 -0.75 4.18 4.09 1wenA12 ILE 30 HB -0.74 0.04 0.00 -0.04 1.89 1.15 1wenA12 ILE 30 HG12 -0.75 -0.08 -0.44 -0.04 1.49 0.17 1wenA12 ILE 30 HG13 -3.09 0.03 -0.23 -0.04 1.21 -2.11 1wenA12 ILE 30 HG23 -0.66 0.03 -0.32 -0.04 0.93 -0.05 1wenA12 ILE 30 HD13 -0.71 0.02 -0.16 -0.04 0.88 -0.01 1wenA12 GLY 31 H -0.60 0.18 0.06 -0.55 8.43 7.53 1wenA12 GLY 31 HA2 -1.38 0.41 1.02 -0.51 4.01 3.55 1wenA12 GLY 31 HA3 -0.95 0.05 0.37 -0.51 4.01 2.97 1wenA12 CYS 32 H -0.12 0.08 -0.18 -0.55 8.50 7.74 1wenA12 CYS 32 HA 0.25 0.06 0.38 -0.75 4.58 4.52 1wenA12 CYS 32 HB2 0.30 -0.11 0.11 -0.04 2.97 3.22 1wenA12 CYS 32 HB3 0.05 0.21 0.04 -0.04 2.97 3.23 1wenA12 ASP 33 H -0.43 0.22 0.37 -0.55 8.40 8.01 1wenA12 ASP 33 HA -0.22 0.21 0.61 -0.75 4.63 4.48 1wenA12 ASP 33 HB2 -1.61 -0.08 0.11 -0.04 2.71 1.09 1wenA12 ASP 33 HB3 -0.45 0.01 0.02 -0.04 2.70 2.23 1wenA12 ASN 34 H -0.29 -0.10 0.02 -0.55 8.53 7.61 1wenA12 ASN 34 HA 0.03 0.13 0.44 -0.75 4.76 4.61 1wenA12 ASN 34 HB2 0.12 -0.03 0.14 -0.04 2.88 3.07 1wenA12 ASN 34 HB3 0.04 -0.08 0.10 -0.04 2.79 2.80 1wenA12 ASN 34 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.98 1wenA12 ASN 34 HD22 0.05 0.10 -0.01 -0.04 7.74 7.84 1wenA12 PRO 35 HA 0.02 0.19 0.38 -0.51 4.44 4.52 1wenA12 PRO 35 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 1wenA12 PRO 35 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1wenA12 PRO 35 HG2 0.03 -0.03 0.09 -0.04 2.03 2.07 1wenA12 PRO 35 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1wenA12 PRO 35 HD2 0.04 -0.03 0.25 -0.04 3.68 3.91 1wenA12 PRO 35 HD3 0.02 0.31 0.29 -0.04 3.65 4.22 1wenA12 ASP 36 H 0.04 0.02 -0.15 -0.55 8.40 7.75 1wenA12 ASP 36 HA 0.04 0.14 0.38 -0.75 4.63 4.44 1wenA12 ASP 36 HB2 0.04 -0.09 0.02 -0.04 2.71 2.64 1wenA12 ASP 36 HB3 0.03 0.02 -0.05 -0.04 2.70 2.66 1wenA12 CYS 37 H 0.05 -0.07 -0.39 -0.55 8.50 7.55 1wenA12 CYS 37 HA 0.08 -0.10 0.26 -0.75 4.58 4.06 1wenA12 CYS 37 HB2 0.07 -0.08 0.05 -0.04 2.97 2.96 1wenA12 CYS 37 HB3 0.09 0.24 -0.08 -0.04 2.97 3.18 1wenA12 SER 38 H 0.08 -0.01 0.13 -0.55 8.46 8.12 1wenA12 SER 38 HA 0.07 0.20 0.44 -0.75 4.49 4.45 1wenA12 SER 38 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 1wenA12 SER 38 HB3 0.07 -0.14 0.14 -0.04 3.93 3.96 1wenA12 ILE 39 H 0.11 -0.08 -0.06 -0.55 8.25 7.67 1wenA12 ILE 39 HA 0.12 0.20 0.50 -0.75 4.18 4.24 1wenA12 ILE 39 HB -0.03 -0.26 0.13 -0.04 1.89 1.68 1wenA12 ILE 39 HG12 -0.05 0.21 0.05 -0.04 1.49 1.66 1wenA12 ILE 39 HG13 0.05 -0.10 0.04 -0.04 1.21 1.16 1wenA12 ILE 39 HG23 -0.49 0.01 -0.14 -0.04 0.93 0.27 1wenA12 ILE 39 HD13 0.07 0.01 -0.02 -0.04 0.88 0.91 1wenA12 GLU 40 H 0.21 -0.07 -0.05 -0.55 8.60 8.14 1wenA12 GLU 40 HA 0.16 -0.17 0.28 -0.75 4.29 3.81 1wenA12 GLU 40 HB2 0.10 0.17 -0.35 -0.04 2.09 1.98 1wenA12 GLU 40 HB3 0.20 0.30 0.08 -0.04 1.99 2.54 1wenA12 GLU 40 HG2 -0.09 -0.17 0.02 -0.04 2.34 2.06 1wenA12 GLU 40 HG3 0.01 0.13 -0.08 -0.04 2.34 2.36 1wenA12 TRP 41 H -0.21 -0.02 -0.31 -0.55 7.97 6.88 1wenA12 TRP 41 HA -0.08 0.41 0.71 -0.75 4.62 4.90 1wenA12 TRP 41 HB2 -0.38 0.05 -0.20 -0.04 3.23 2.66 1wenA12 TRP 41 HB3 -0.51 -0.08 -0.04 -0.04 3.23 2.55 1wenA12 TRP 41 HD1 -0.12 0.11 -0.17 -0.04 7.22 7.00 1wenA12 TRP 41 HE1 -0.09 -0.03 0.02 -0.04 10.20 10.06 1wenA12 TRP 41 HE3 -0.23 -0.08 -0.01 -0.04 7.59 7.23 1wenA12 TRP 41 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.28 1wenA12 TRP 41 HZ3 -0.12 -0.05 -0.23 -0.04 7.13 6.69 1wenA12 TRP 41 HH2 -0.08 -0.02 -0.10 -0.04 7.19 6.95 1wenA12 PHE 42 H 0.12 0.33 0.25 -0.55 8.34 8.49 1wenA12 PHE 42 HA -0.15 0.11 0.85 -0.75 4.62 4.67 1wenA12 PHE 42 HB2 0.05 0.05 -0.03 -0.04 3.15 3.18 1wenA12 PHE 42 HB3 0.05 -0.06 0.17 -0.04 3.06 3.18 1wenA12 PHE 42 HD2 0.13 -0.04 -0.08 -0.04 7.28 7.24 1wenA12 PHE 42 HE2 0.09 -0.00 -0.02 -0.04 7.38 7.41 1wenA12 PHE 42 HZ 0.07 -0.00 -0.02 -0.04 7.32 7.33 1wenA12 HIS 43 H 0.12 0.05 0.21 -0.55 8.41 8.23 1wenA12 HIS 43 HA 0.11 0.46 1.02 -0.75 4.63 5.46 1wenA12 HIS 43 HB2 0.04 -0.16 0.09 -0.04 3.26 3.19 1wenA12 HIS 43 HB3 -0.05 0.05 0.09 -0.04 3.20 3.24 1wenA12 HIS 43 HD2 -0.33 0.40 -0.02 -0.04 6.97 6.97 1wenA12 HIS 43 HE1 -0.00 -0.06 -0.07 -0.04 7.75 7.57 1wenA12 PHE 44 H 0.46 0.73 0.23 -0.55 8.34 9.20 1wenA12 PHE 44 HA -0.04 0.12 0.28 -0.75 4.62 4.22 1wenA12 PHE 44 HB2 0.00 -0.10 0.19 -0.04 3.15 3.20 1wenA12 PHE 44 HB3 -0.01 0.30 -0.02 -0.04 3.06 3.29 1wenA12 PHE 44 HD2 -0.07 0.21 -0.33 -0.04 7.28 7.04 1wenA12 PHE 44 HE2 -0.15 0.03 -0.56 -0.04 7.38 6.67 1wenA12 PHE 44 HZ -0.17 0.01 -0.10 -0.04 7.32 7.02 1wenA12 ALA 45 H 0.22 0.16 0.01 -0.55 8.40 8.24 1wenA12 ALA 45 HA 0.12 0.07 0.27 -0.75 4.34 4.04 1wenA12 ALA 45 HB3 0.10 0.03 0.03 -0.04 1.41 1.53 1wenA12 CYS 46 H 0.17 -0.03 -0.59 -0.55 8.50 7.50 1wenA12 CYS 46 HA 0.12 0.10 0.44 -0.75 4.58 4.47 1wenA12 CYS 46 HB2 0.25 -0.02 0.12 -0.04 2.97 3.27 1wenA12 CYS 46 HB3 0.20 -0.02 0.03 -0.04 2.97 3.13 1wenA12 VAL 47 H 0.13 0.56 -0.08 -0.55 8.24 8.29 1wenA12 VAL 47 HA 0.08 0.10 0.67 -0.75 4.13 4.22 1wenA12 VAL 47 HB 0.23 -0.03 0.14 -0.04 2.12 2.42 1wenA12 VAL 47 HG13 0.14 -0.02 -0.00 -0.04 0.97 1.05 1wenA12 VAL 47 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.79 1wenA12 GLY 48 H 0.07 0.28 -0.87 -0.55 8.43 7.36 1wenA12 GLY 48 HA2 0.06 -0.00 0.24 -0.51 4.01 3.80 1wenA12 GLY 48 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 1wenA12 LEU 49 H 0.06 0.25 -0.46 -0.55 8.37 7.68 1wenA12 LEU 49 HA -0.02 0.20 0.92 -0.75 4.35 4.69 1wenA12 LEU 49 HB2 -0.33 -0.13 -0.03 -0.04 1.64 1.11 1wenA12 LEU 49 HB3 -0.59 0.02 -0.06 -0.04 1.64 0.97 1wenA12 LEU 49 HG -0.06 0.28 -0.20 -0.04 1.64 1.62 1wenA12 LEU 49 HD13 -1.06 -0.04 -0.12 -0.04 0.93 -0.33 1wenA12 LEU 49 HD23 -0.06 0.02 0.04 -0.04 0.89 0.85 1wenA12 THR 50 H 0.05 0.25 -0.06 -0.55 8.28 7.96 1wenA12 THR 50 HA 0.09 0.01 0.30 -0.75 4.39 4.04 1wenA12 THR 50 HB 0.05 0.01 -0.01 -0.04 4.32 4.33 1wenA12 THR 50 HG23 0.04 0.00 -0.00 -0.04 1.22 1.22 1wenA12 THR 51 H 0.08 0.13 -0.27 -0.55 8.28 7.67 1wenA12 THR 51 HA 0.19 0.16 0.66 -0.75 4.39 4.64 1wenA12 THR 51 HB 0.06 0.03 -0.21 -0.04 4.32 4.16 1wenA12 THR 51 HG23 0.05 0.00 -0.25 -0.04 1.22 0.97 1wenA12 LYS 52 H 0.19 0.11 0.07 -0.55 8.42 8.23 1wenA12 LYS 52 HA 0.13 0.12 0.40 -0.75 4.32 4.22 1wenA12 LYS 52 HB2 0.19 -0.02 0.09 -0.04 1.87 2.08 1wenA12 LYS 52 HB3 0.08 -0.03 0.10 -0.04 1.79 1.89 1wenA12 LYS 52 HG2 0.02 0.08 -0.30 -0.04 1.46 1.21 1wenA12 LYS 52 HG3 0.16 0.02 -0.03 -0.04 1.46 1.57 1wenA12 LYS 52 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1wenA12 LYS 52 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1wenA12 LYS 52 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1wenA12 LYS 52 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1wenA12 PRO 53 HA 0.02 0.01 0.37 -0.51 4.44 4.34 1wenA12 PRO 53 HB2 0.14 0.13 -0.03 -0.04 2.28 2.49 1wenA12 PRO 53 HB3 0.08 0.01 0.06 -0.04 2.02 2.14 1wenA12 PRO 53 HG2 -0.21 0.03 0.09 -0.04 2.03 1.89 1wenA12 PRO 53 HG3 -0.31 0.00 0.04 -0.04 2.03 1.73 1wenA12 PRO 53 HD2 -0.35 0.00 0.15 -0.04 3.68 3.44 1wenA12 PRO 53 HD3 -0.38 0.30 0.24 -0.04 3.65 3.77 1wenA12 ARG 54 H 0.03 0.16 0.20 -0.55 8.46 8.29 1wenA12 ARG 54 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1wenA12 ARG 54 HB2 0.02 0.03 0.16 -0.04 1.90 2.07 1wenA12 ARG 54 HB3 0.02 -0.02 0.20 -0.04 1.80 1.96 1wenA12 ARG 54 HG2 0.02 0.01 -0.09 -0.04 1.67 1.56 1wenA12 ARG 54 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1wenA12 ARG 54 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1wenA12 ARG 54 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1wenA12 GLY 55 H 0.02 0.15 0.24 -0.55 8.43 8.30 1wenA12 GLY 55 HA2 0.03 -0.07 0.33 -0.51 4.01 3.79 1wenA12 GLY 55 HA3 0.04 0.21 0.87 -0.51 4.01 4.63 1wenA12 LYS 56 H 0.05 0.06 0.12 -0.55 8.42 8.10 1wenA12 LYS 56 HA 0.01 0.00 0.36 -0.75 4.32 3.95 1wenA12 LYS 56 HB2 0.17 0.01 0.06 -0.04 1.87 2.06 1wenA12 LYS 56 HB3 0.20 -0.03 0.00 -0.04 1.79 1.93 1wenA12 LYS 56 HG2 0.03 0.03 0.10 -0.04 1.46 1.57 1wenA12 LYS 56 HG3 0.07 -0.01 0.11 -0.04 1.46 1.59 1wenA12 LYS 56 HD2 0.22 -0.00 0.00 -0.04 1.69 1.86 1wenA12 LYS 56 HD3 0.12 0.01 0.02 -0.04 1.68 1.79 1wenA12 LYS 56 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 1wenA12 LYS 56 HE3 0.08 0.01 0.01 -0.04 2.99 3.04 1wenA12 TRP 57 H -0.05 0.14 0.17 -0.55 7.97 7.69 1wenA12 TRP 57 HA 0.01 0.17 0.82 -0.75 4.62 4.87 1wenA12 TRP 57 HB2 -0.11 0.29 -0.10 -0.04 3.23 3.27 1wenA12 TRP 57 HB3 -0.19 -0.07 0.03 -0.04 3.23 2.96 1wenA12 TRP 57 HD1 -0.11 0.08 -0.01 -0.04 7.22 7.14 1wenA12 TRP 57 HE1 -0.18 0.09 -0.07 -0.04 10.20 10.01 1wenA12 TRP 57 HE3 -0.23 -0.02 -0.33 -0.04 7.59 6.97 1wenA12 TRP 57 HZ2 -0.23 0.10 -0.08 -0.04 7.44 7.19 1wenA12 TRP 57 HZ3 -0.11 -0.11 -0.14 -0.04 7.13 6.74 1wenA12 TRP 57 HH2 -0.41 -0.06 -0.07 -0.04 7.19 6.61 1wenA12 PHE 58 H -0.46 0.31 0.09 -0.55 8.34 7.73 1wenA12 PHE 58 HA -0.43 -0.03 1.08 -0.75 4.62 4.48 1wenA12 PHE 58 HB2 -0.38 0.08 0.15 -0.04 3.15 2.96 1wenA12 PHE 58 HB3 -0.32 -0.05 0.07 -0.04 3.06 2.73 1wenA12 PHE 58 HD2 -0.16 -0.01 -0.10 -0.04 7.28 6.97 1wenA12 PHE 58 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.22 1wenA12 PHE 58 HZ -0.04 0.06 -0.06 -0.04 7.32 7.24 1wenA12 CYS 59 H -0.65 0.07 0.17 -0.55 8.50 7.54 1wenA12 CYS 59 HA -1.36 0.20 0.33 -0.75 4.58 3.01 1wenA12 CYS 59 HB2 -0.96 0.12 0.11 -0.04 2.97 2.20 1wenA12 CYS 59 HB3 -0.27 0.03 0.13 -0.04 2.97 2.82 1wenA12 PRO 60 HA -0.22 0.12 0.44 -0.51 4.44 4.26 1wenA12 PRO 60 HB2 -0.11 0.07 0.15 -0.04 2.28 2.36 1wenA12 PRO 60 HB3 -0.13 0.10 0.15 -0.04 2.02 2.10 1wenA12 PRO 60 HG2 -0.19 0.02 -0.01 -0.04 2.03 1.81 1wenA12 PRO 60 HG3 -0.09 0.11 0.08 -0.04 2.03 2.09 1wenA12 PRO 60 HD2 -0.52 0.00 0.19 -0.04 3.68 3.31 1wenA12 PRO 60 HD3 -0.22 0.23 0.18 -0.04 3.65 3.80 1wenA12 ARG 61 H -0.25 -0.16 -1.09 -0.55 8.46 6.41 1wenA12 ARG 61 HA -0.07 0.33 0.81 -0.75 4.34 4.67 1wenA12 ARG 61 HB2 -0.04 -0.12 -0.04 -0.04 1.90 1.66 1wenA12 ARG 61 HB3 0.01 0.08 -0.01 -0.04 1.80 1.84 1wenA12 ARG 61 HG2 -0.02 0.14 -0.12 -0.04 1.67 1.63 1wenA12 ARG 61 HG3 -0.14 -0.11 -0.19 -0.04 1.67 1.19 1wenA12 ARG 61 HD2 0.14 0.02 -0.03 -0.04 3.22 3.31 1wenA12 ARG 61 HD3 0.26 -0.08 -0.03 -0.04 3.22 3.33 1wenA12 CYS 62 H -0.14 0.02 -0.07 -0.55 8.50 7.77 1wenA12 CYS 62 HA -0.02 0.21 0.63 -0.75 4.58 4.65 1wenA12 CYS 62 HB2 -0.01 -0.07 0.12 -0.04 2.97 2.97 1wenA12 CYS 62 HB3 0.05 0.05 0.01 -0.04 2.97 3.04 1wenA12 SER 63 H -0.14 0.32 0.01 -0.55 8.46 8.10 1wenA12 SER 63 HA -0.19 0.06 0.40 -0.75 4.49 4.00 1wenA12 SER 63 HB2 -0.21 0.02 0.10 -0.04 3.95 3.81 1wenA12 SER 63 HB3 -0.19 -0.04 0.08 -0.04 3.93 3.74 1wenA12 GLN 64 H -0.12 0.07 -0.31 -0.55 8.47 7.56 1wenA12 GLN 64 HA -0.08 0.14 0.43 -0.75 4.36 4.10 1wenA12 GLN 64 HB2 -0.06 0.01 0.12 -0.04 2.15 2.18 1wenA12 GLN 64 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.90 1wenA12 GLN 64 HG2 -0.08 -0.02 0.10 -0.04 2.40 2.35 1wenA12 GLN 64 HG3 -0.10 -0.20 -0.30 -0.04 2.39 1.75 1wenA12 GLN 64 HE21 -0.04 -0.04 0.07 -0.04 6.97 6.92 1wenA12 GLN 64 HE22 -0.03 -0.04 0.08 -0.04 7.69 7.66 1wenA12 GLU 65 H -0.07 0.56 -0.45 -0.55 8.60 8.09 1wenA12 GLU 65 HA -0.03 0.16 0.89 -0.75 4.29 4.55 1wenA12 GLU 65 HB2 -0.04 0.11 -0.12 -0.04 2.09 2.00 1wenA12 GLU 65 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 1wenA12 GLU 65 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1wenA12 GLU 65 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.13 1wenA12 SER 66 H -0.06 0.24 0.24 -0.55 8.46 8.33 1wenA12 SER 66 HA -0.03 0.16 0.93 -0.75 4.49 4.79 1wenA12 SER 66 HB2 -0.03 -0.03 -0.04 -0.04 3.95 3.81 1wenA12 SER 66 HB3 -0.05 0.06 0.05 -0.04 3.93 3.95 1wenA12 GLY 67 H -0.04 0.07 0.06 -0.55 8.43 7.97 1wenA12 GLY 67 HA2 -0.05 0.18 0.67 -0.51 4.01 4.30 1wenA12 GLY 67 HA3 -0.04 0.03 0.34 -0.51 4.01 3.84 1wenA12 PRO 68 HA -0.05 0.07 0.44 -0.51 4.44 4.40 1wenA12 PRO 68 HB2 -0.03 0.05 0.10 -0.04 2.28 2.36 1wenA12 PRO 68 HB3 -0.04 0.02 0.10 -0.04 2.02 2.07 1wenA12 PRO 68 HG2 -0.03 0.01 0.12 -0.04 2.03 2.10 1wenA12 PRO 68 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1wenA12 PRO 68 HD2 -0.03 0.06 0.16 -0.04 3.68 3.83 1wenA12 PRO 68 HD3 -0.04 0.13 0.16 -0.04 3.65 3.87 1wenA12 SER 69 H -0.05 0.24 0.27 -0.55 8.46 8.38 1wenA12 SER 69 HA -0.03 -0.03 0.36 -0.75 4.49 4.04 1wenA12 SER 69 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1wenA12 SER 69 HB3 -0.04 0.01 0.06 -0.04 3.93 3.92 1wenA12 SER 70 H -0.02 0.03 0.16 -0.55 8.46 8.09 1wenA12 SER 70 HA -0.02 0.12 0.46 -0.75 4.49 4.31 1wenA12 SER 70 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1wenA12 SER 70 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 1wenA12 GLY 71 H -0.01 0.13 0.07 -0.55 8.43 8.06 1wenA12 GLY 71 HA2 -0.01 0.11 0.25 -0.51 4.01 3.85 1wenA12 GLY 71 HA3 -0.01 0.12 0.16 -0.51 4.01 3.77