============================================================================= 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 -3.869 8.644 -4.649 -99.200 -91.000 HIS 22 0.900 -6.394 8.065 4.997 -99.200 -91.000 TYR 26 0.840 5.869 7.620 1.199 -99.200 -91.000 TRP 41 1.040 -2.677 4.585 -7.759 -99.200 -91.000 TRP6 41 1.020 -0.543 4.312 -8.729 -99.200 -91.000 PHE 42 1.000 -3.351 -0.062 -1.502 -99.200 -91.000 HIS 43 0.900 2.790 5.395 0.005 -99.200 -91.000 PHE 44 1.000 6.917 -1.227 -4.760 -99.200 -91.000 TRP 57 1.040 0.664 -6.410 -4.625 -99.200 -91.000 TRP6 57 1.020 -0.473 -4.463 -3.931 -99.200 -91.000 PHE 58 1.000 -5.838 -9.861 -6.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wenA18 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 1wenA18 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 1wenA18 SER 2 H -0.00 0.07 0.09 -0.55 8.46 8.07 1wenA18 SER 2 HA -0.00 0.09 0.61 -0.75 4.49 4.43 1wenA18 SER 2 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1wenA18 SER 2 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 1wenA18 SER 3 H -0.00 0.16 0.21 -0.55 8.46 8.29 1wenA18 SER 3 HA -0.00 0.19 0.92 -0.75 4.49 4.84 1wenA18 SER 3 HB2 0.00 0.08 -0.07 -0.04 3.95 3.92 1wenA18 SER 3 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1wenA18 GLY 4 H -0.00 0.23 0.11 -0.55 8.43 8.22 1wenA18 GLY 4 HA2 -0.00 0.08 0.60 -0.51 4.01 4.18 1wenA18 GLY 4 HA3 -0.00 0.06 0.23 -0.51 4.01 3.79 1wenA18 SER 5 H -0.00 0.18 0.09 -0.55 8.46 8.19 1wenA18 SER 5 HA -0.00 0.09 0.79 -0.75 4.49 4.61 1wenA18 SER 5 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1wenA18 SER 5 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1wenA18 SER 6 H -0.01 0.17 0.19 -0.55 8.46 8.26 1wenA18 SER 6 HA -0.00 0.13 0.58 -0.75 4.49 4.44 1wenA18 SER 6 HB2 -0.01 0.01 0.00 -0.04 3.95 3.92 1wenA18 SER 6 HB3 -0.01 0.02 0.04 -0.04 3.93 3.95 1wenA18 GLY 7 H -0.00 0.10 0.04 -0.55 8.43 8.02 1wenA18 GLY 7 HA2 0.00 0.10 0.26 -0.51 4.01 3.86 1wenA18 GLY 7 HA3 -0.00 0.07 0.39 -0.51 4.01 3.95 1wenA18 ASP 8 H 0.00 0.17 0.09 -0.55 8.40 8.12 1wenA18 ASP 8 HA 0.01 0.11 0.83 -0.75 4.63 4.83 1wenA18 ASP 8 HB2 0.01 0.02 0.07 -0.04 2.71 2.76 1wenA18 ASP 8 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1wenA18 MET 9 H 0.01 0.10 0.14 -0.55 8.47 8.18 1wenA18 MET 9 HA 0.00 0.01 0.35 -0.75 4.52 4.13 1wenA18 MET 9 HB2 0.02 0.12 0.03 -0.04 2.15 2.27 1wenA18 MET 9 HB3 0.01 -0.06 0.14 -0.04 2.03 2.08 1wenA18 MET 9 HG2 0.03 -0.10 0.12 -0.04 2.63 2.64 1wenA18 MET 9 HG3 0.03 0.03 0.03 -0.04 2.56 2.62 1wenA18 MET 9 HE3 0.06 -0.03 0.03 -0.04 2.10 2.12 1wenA18 PRO 10 HA -0.00 0.05 0.50 -0.51 4.44 4.47 1wenA18 PRO 10 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 1wenA18 PRO 10 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1wenA18 PRO 10 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1wenA18 PRO 10 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 1wenA18 PRO 10 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1wenA18 PRO 10 HD3 -0.00 0.14 0.14 -0.04 3.65 3.88 1wenA18 VAL 11 H -0.01 0.12 0.22 -0.55 8.24 8.03 1wenA18 VAL 11 HA -0.00 0.23 0.87 -0.75 4.13 4.48 1wenA18 VAL 11 HB -0.03 -0.03 0.11 -0.04 2.12 2.13 1wenA18 VAL 11 HG13 -0.01 0.06 -0.24 -0.04 0.97 0.74 1wenA18 VAL 11 HG23 -0.02 -0.03 -0.04 -0.04 0.95 0.82 1wenA18 ASP 12 H -0.02 0.35 0.17 -0.55 8.40 8.35 1wenA18 ASP 12 HA -0.02 0.12 0.48 -0.75 4.63 4.46 1wenA18 ASP 12 HB2 -0.01 -0.02 -0.19 -0.04 2.71 2.44 1wenA18 ASP 12 HB3 -0.02 -0.22 0.06 -0.04 2.70 2.48 1wenA18 PRO 13 HA -0.04 0.14 0.40 -0.51 4.44 4.43 1wenA18 PRO 13 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.27 1wenA18 PRO 13 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1wenA18 PRO 13 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1wenA18 PRO 13 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 1wenA18 PRO 13 HD2 -0.02 0.08 0.24 -0.04 3.68 3.95 1wenA18 PRO 13 HD3 -0.02 0.16 0.16 -0.04 3.65 3.91 1wenA18 ASN 14 H -0.02 -0.02 -0.31 -0.55 8.53 7.63 1wenA18 ASN 14 HA -0.02 0.16 0.59 -0.75 4.76 4.73 1wenA18 ASN 14 HB2 -0.01 -0.08 0.08 -0.04 2.88 2.83 1wenA18 ASN 14 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.70 1wenA18 ASN 14 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 1wenA18 ASN 14 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1wenA18 GLU 15 H -0.02 -0.07 -0.12 -0.55 8.60 7.85 1wenA18 GLU 15 HA -0.01 0.03 0.30 -0.75 4.29 3.85 1wenA18 GLU 15 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1wenA18 GLU 15 HB3 0.00 0.04 -0.10 -0.04 1.99 1.88 1wenA18 GLU 15 HG2 0.01 0.02 -0.01 -0.04 2.34 2.31 1wenA18 GLU 15 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1wenA18 PRO 16 HA -0.17 0.09 0.44 -0.51 4.44 4.28 1wenA18 PRO 16 HB2 -0.25 -0.01 0.01 -0.04 2.28 1.99 1wenA18 PRO 16 HB3 -0.11 0.06 0.13 -0.04 2.02 2.06 1wenA18 PRO 16 HG2 0.01 -0.11 0.18 -0.04 2.03 2.07 1wenA18 PRO 16 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1wenA18 PRO 16 HD2 -0.01 -0.06 0.19 -0.04 3.68 3.75 1wenA18 PRO 16 HD3 -0.03 0.30 0.19 -0.04 3.65 4.07 1wenA18 THR 17 H -0.21 0.21 0.18 -0.55 8.28 7.90 1wenA18 THR 17 HA -0.06 0.29 0.75 -0.75 4.39 4.62 1wenA18 THR 17 HB 0.16 -0.10 -0.17 -0.04 4.32 4.17 1wenA18 THR 17 HG23 0.06 -0.01 -0.66 -0.04 1.22 0.57 1wenA18 TYR 18 H 0.07 0.15 0.14 -0.55 8.29 8.09 1wenA18 TYR 18 HA -0.04 0.22 0.95 -0.75 4.56 4.93 1wenA18 TYR 18 HB2 -0.13 -0.15 0.07 -0.04 3.06 2.81 1wenA18 TYR 18 HB3 -0.07 0.03 -0.01 -0.04 2.98 2.89 1wenA18 TYR 18 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.02 1wenA18 TYR 18 HE2 -0.12 -0.00 -0.06 -0.04 6.85 6.63 1wenA18 CYS 19 H -0.01 0.05 0.15 -0.55 8.50 8.14 1wenA18 CYS 19 HA -0.26 0.10 0.51 -0.75 4.58 4.18 1wenA18 CYS 19 HB2 -0.26 -0.04 0.23 -0.04 2.97 2.87 1wenA18 CYS 19 HB3 0.09 0.02 0.11 -0.04 2.97 3.14 1wenA18 LEU 20 H 0.17 0.08 0.21 -0.55 8.37 8.28 1wenA18 LEU 20 HA -0.17 0.19 0.41 -0.75 4.35 4.03 1wenA18 LEU 20 HB2 0.10 -0.05 0.10 -0.04 1.64 1.75 1wenA18 LEU 20 HB3 0.02 0.09 0.05 -0.04 1.64 1.77 1wenA18 LEU 20 HG 0.19 0.03 0.09 -0.04 1.64 1.92 1wenA18 LEU 20 HD13 0.36 -0.03 0.08 -0.04 0.93 1.29 1wenA18 LEU 20 HD23 0.09 0.02 0.00 -0.04 0.89 0.96 1wenA18 CYS 21 H 0.11 -0.02 -0.15 -0.55 8.50 7.89 1wenA18 CYS 21 HA 0.09 0.10 0.28 -0.75 4.58 4.29 1wenA18 CYS 21 HB2 0.14 0.07 0.03 -0.04 2.97 3.17 1wenA18 CYS 21 HB3 0.16 -0.04 0.07 -0.04 2.97 3.11 1wenA18 HIS 22 H -0.04 0.23 -1.17 -0.55 8.41 6.88 1wenA18 HIS 22 HA 0.05 0.06 0.15 -0.75 4.63 4.14 1wenA18 HIS 22 HB2 0.05 0.18 -0.19 -0.04 3.26 3.27 1wenA18 HIS 22 HB3 0.03 -0.06 0.19 -0.04 3.20 3.32 1wenA18 HIS 22 HD2 0.04 -0.05 -0.05 -0.04 6.97 6.87 1wenA18 HIS 22 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.64 1wenA18 GLN 23 H 0.23 -0.05 -0.10 -0.55 8.47 8.00 1wenA18 GLN 23 HA 0.16 0.28 0.83 -0.75 4.36 4.88 1wenA18 GLN 23 HB2 0.40 -0.15 -0.07 -0.04 2.15 2.28 1wenA18 GLN 23 HB3 0.34 0.07 -0.00 -0.04 2.02 2.39 1wenA18 GLN 23 HG2 0.17 0.19 -0.49 -0.04 2.40 2.23 1wenA18 GLN 23 HG3 0.21 -0.09 -0.14 -0.04 2.39 2.32 1wenA18 GLN 23 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.85 1wenA18 GLN 23 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.53 1wenA18 VAL 24 H 0.17 0.10 0.05 -0.55 8.24 8.01 1wenA18 VAL 24 HA 0.12 0.37 0.50 -0.75 4.13 4.37 1wenA18 VAL 24 HB 0.08 0.00 0.07 -0.04 2.12 2.22 1wenA18 VAL 24 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.86 1wenA18 VAL 24 HG23 0.11 0.01 -0.13 -0.04 0.95 0.90 1wenA18 SER 25 H 0.12 0.19 0.14 -0.55 8.46 8.36 1wenA18 SER 25 HA 0.10 -0.02 0.35 -0.75 4.49 4.16 1wenA18 SER 25 HB2 -0.03 0.05 0.12 -0.04 3.95 4.04 1wenA18 SER 25 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 1wenA18 TYR 26 H 0.04 0.20 0.20 -0.55 8.29 8.19 1wenA18 TYR 26 HA 0.01 0.07 0.54 -0.75 4.56 4.43 1wenA18 TYR 26 HB2 -0.03 -0.07 0.09 -0.04 3.06 3.00 1wenA18 TYR 26 HB3 -0.01 0.14 -0.41 -0.04 2.98 2.65 1wenA18 TYR 26 HD2 -0.08 0.13 -0.26 -0.04 7.15 6.89 1wenA18 TYR 26 HE2 -0.24 -0.06 -0.08 -0.04 6.85 6.43 1wenA18 GLY 27 H 0.20 0.11 0.12 -0.55 8.43 8.31 1wenA18 GLY 27 HA2 0.06 0.04 0.35 -0.51 4.01 3.96 1wenA18 GLY 27 HA3 0.13 -0.00 0.42 -0.51 4.01 4.04 1wenA18 GLU 28 H -0.11 0.03 0.23 -0.55 8.60 8.20 1wenA18 GLU 28 HA -0.27 0.15 0.64 -0.75 4.29 4.06 1wenA18 GLU 28 HB2 -0.90 -0.12 0.20 -0.04 2.09 1.23 1wenA18 GLU 28 HB3 -2.31 0.09 0.05 -0.04 1.99 -0.23 1wenA18 GLU 28 HG2 -0.64 0.05 0.04 -0.04 2.34 1.75 1wenA18 GLU 28 HG3 -0.44 0.07 0.04 -0.04 2.34 1.97 1wenA18 MET 29 H -0.01 0.23 0.26 -0.55 8.47 8.40 1wenA18 MET 29 HA 0.30 0.23 1.01 -0.75 4.52 5.31 1wenA18 MET 29 HB2 0.29 -0.02 0.01 -0.04 2.15 2.40 1wenA18 MET 29 HB3 0.46 -0.03 0.17 -0.04 2.03 2.59 1wenA18 MET 29 HG2 0.05 0.02 -0.15 -0.04 2.63 2.52 1wenA18 MET 29 HG3 0.07 0.11 -0.48 -0.04 2.56 2.22 1wenA18 MET 29 HE3 -0.26 -0.02 -0.23 -0.04 2.10 1.55 1wenA18 ILE 30 H 0.07 0.20 0.28 -0.55 8.25 8.24 1wenA18 ILE 30 HA -0.18 0.23 0.81 -0.75 4.18 4.28 1wenA18 ILE 30 HB -0.51 0.05 0.03 -0.04 1.89 1.42 1wenA18 ILE 30 HG12 -0.43 -0.03 -0.55 -0.04 1.49 0.43 1wenA18 ILE 30 HG13 -2.33 0.04 -0.20 -0.04 1.21 -1.31 1wenA18 ILE 30 HG23 -0.57 0.01 -0.34 -0.04 0.93 -0.01 1wenA18 ILE 30 HD13 -0.42 -0.06 -0.08 -0.04 0.88 0.27 1wenA18 GLY 31 H -0.42 0.19 0.04 -0.55 8.43 7.70 1wenA18 GLY 31 HA2 -1.07 0.40 0.94 -0.51 4.01 3.77 1wenA18 GLY 31 HA3 -0.76 0.07 0.36 -0.51 4.01 3.17 1wenA18 CYS 32 H 0.00 0.05 -0.17 -0.55 8.50 7.84 1wenA18 CYS 32 HA 0.29 0.10 0.42 -0.75 4.58 4.63 1wenA18 CYS 32 HB2 0.40 -0.11 0.13 -0.04 2.97 3.34 1wenA18 CYS 32 HB3 0.11 0.17 0.05 -0.04 2.97 3.26 1wenA18 ASP 33 H -0.16 0.21 0.28 -0.55 8.40 8.18 1wenA18 ASP 33 HA -0.09 0.24 0.58 -0.75 4.63 4.60 1wenA18 ASP 33 HB2 -0.38 -0.14 0.18 -0.04 2.71 2.33 1wenA18 ASP 33 HB3 -0.48 -0.07 0.03 -0.04 2.70 2.14 1wenA18 ASN 34 H 0.03 -0.08 0.01 -0.55 8.53 7.94 1wenA18 ASN 34 HA 0.14 0.11 0.38 -0.75 4.76 4.64 1wenA18 ASN 34 HB2 0.24 -0.03 0.14 -0.04 2.88 3.18 1wenA18 ASN 34 HB3 0.09 -0.10 0.10 -0.04 2.79 2.84 1wenA18 ASN 34 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1wenA18 ASN 34 HD22 0.01 0.12 -0.04 -0.04 7.74 7.78 1wenA18 PRO 35 HA 0.03 0.20 0.39 -0.51 4.44 4.55 1wenA18 PRO 35 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1wenA18 PRO 35 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1wenA18 PRO 35 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 1wenA18 PRO 35 HG3 0.03 0.04 0.07 -0.04 2.03 2.14 1wenA18 PRO 35 HD2 0.06 -0.02 0.22 -0.04 3.68 3.90 1wenA18 PRO 35 HD3 0.06 0.25 0.20 -0.04 3.65 4.12 1wenA18 ASP 36 H 0.04 -0.05 -0.40 -0.55 8.40 7.45 1wenA18 ASP 36 HA 0.03 0.19 0.54 -0.75 4.63 4.63 1wenA18 ASP 36 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 1wenA18 ASP 36 HB3 0.03 -0.05 -0.06 -0.04 2.70 2.58 1wenA18 CYS 37 H 0.06 -0.00 -0.30 -0.55 8.50 7.71 1wenA18 CYS 37 HA 0.08 -0.07 0.31 -0.75 4.58 4.14 1wenA18 CYS 37 HB2 0.09 -0.07 0.08 -0.04 2.97 3.03 1wenA18 CYS 37 HB3 0.09 0.20 0.03 -0.04 2.97 3.25 1wenA18 SER 38 H 0.08 0.04 0.22 -0.55 8.46 8.25 1wenA18 SER 38 HA 0.07 0.17 0.39 -0.75 4.49 4.37 1wenA18 SER 38 HB2 0.06 0.01 0.17 -0.04 3.95 4.15 1wenA18 SER 38 HB3 0.07 -0.06 0.07 -0.04 3.93 3.97 1wenA18 ILE 39 H 0.09 -0.07 -0.09 -0.55 8.25 7.63 1wenA18 ILE 39 HA 0.16 0.19 0.46 -0.75 4.18 4.24 1wenA18 ILE 39 HB -0.07 -0.26 0.09 -0.04 1.89 1.61 1wenA18 ILE 39 HG12 0.02 0.17 0.06 -0.04 1.49 1.71 1wenA18 ILE 39 HG13 0.06 -0.12 0.05 -0.04 1.21 1.15 1wenA18 ILE 39 HG23 -0.25 -0.01 -0.18 -0.04 0.93 0.45 1wenA18 ILE 39 HD13 0.01 0.03 0.01 -0.04 0.88 0.90 1wenA18 GLU 40 H 0.12 -0.09 -0.12 -0.55 8.60 7.96 1wenA18 GLU 40 HA 0.14 -0.18 0.29 -0.75 4.29 3.77 1wenA18 GLU 40 HB2 0.03 0.24 -0.25 -0.04 2.09 2.07 1wenA18 GLU 40 HB3 -0.00 0.21 -0.03 -0.04 1.99 2.13 1wenA18 GLU 40 HG2 -0.43 -0.19 0.12 -0.04 2.34 1.80 1wenA18 GLU 40 HG3 -0.08 0.04 -0.06 -0.04 2.34 2.20 1wenA18 TRP 41 H -0.43 -0.02 -0.31 -0.55 7.97 6.66 1wenA18 TRP 41 HA -0.08 0.39 0.66 -0.75 4.62 4.84 1wenA18 TRP 41 HB2 -0.38 0.04 -0.20 -0.04 3.23 2.65 1wenA18 TRP 41 HB3 -0.42 -0.10 -0.04 -0.04 3.23 2.63 1wenA18 TRP 41 HD1 -0.24 0.22 -0.09 -0.04 7.22 7.07 1wenA18 TRP 41 HE1 -0.14 -0.05 0.02 -0.04 10.20 9.99 1wenA18 TRP 41 HE3 -0.17 -0.12 0.04 -0.04 7.59 7.30 1wenA18 TRP 41 HZ2 -0.09 -0.02 -0.02 -0.04 7.44 7.27 1wenA18 TRP 41 HZ3 -0.09 -0.06 -0.23 -0.04 7.13 6.71 1wenA18 TRP 41 HH2 -0.07 -0.03 -0.08 -0.04 7.19 6.96 1wenA18 PHE 42 H 0.24 0.28 0.25 -0.55 8.34 8.56 1wenA18 PHE 42 HA -0.12 0.10 0.81 -0.75 4.62 4.66 1wenA18 PHE 42 HB2 0.10 0.05 -0.06 -0.04 3.15 3.19 1wenA18 PHE 42 HB3 0.09 -0.04 0.15 -0.04 3.06 3.22 1wenA18 PHE 42 HD2 0.15 -0.01 -0.07 -0.04 7.28 7.31 1wenA18 PHE 42 HE2 0.10 0.02 -0.02 -0.04 7.38 7.44 1wenA18 PHE 42 HZ 0.07 -0.00 -0.02 -0.04 7.32 7.32 1wenA18 HIS 43 H 0.12 0.07 0.19 -0.55 8.41 8.24 1wenA18 HIS 43 HA 0.09 0.49 1.03 -0.75 4.63 5.49 1wenA18 HIS 43 HB2 0.05 -0.15 0.11 -0.04 3.26 3.24 1wenA18 HIS 43 HB3 -0.11 0.04 0.08 -0.04 3.20 3.16 1wenA18 HIS 43 HD2 0.05 -0.10 0.03 -0.04 6.97 6.91 1wenA18 HIS 43 HE1 -0.22 0.15 -0.17 -0.04 7.75 7.47 1wenA18 PHE 44 H 0.48 0.81 0.25 -0.55 8.34 9.33 1wenA18 PHE 44 HA -0.05 0.09 0.22 -0.75 4.62 4.13 1wenA18 PHE 44 HB2 0.01 -0.10 0.20 -0.04 3.15 3.22 1wenA18 PHE 44 HB3 -0.01 0.20 -0.02 -0.04 3.06 3.19 1wenA18 PHE 44 HD2 -0.06 0.24 -0.29 -0.04 7.28 7.13 1wenA18 PHE 44 HE2 -0.12 0.03 -0.35 -0.04 7.38 6.89 1wenA18 PHE 44 HZ -0.15 0.03 -0.07 -0.04 7.32 7.09 1wenA18 ALA 45 H 0.24 0.14 -0.03 -0.55 8.40 8.20 1wenA18 ALA 45 HA 0.13 0.07 0.29 -0.75 4.34 4.07 1wenA18 ALA 45 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 1wenA18 CYS 46 H 0.21 -0.01 -0.44 -0.55 8.50 7.71 1wenA18 CYS 46 HA 0.14 0.07 0.38 -0.75 4.58 4.42 1wenA18 CYS 46 HB2 0.27 0.02 0.16 -0.04 2.97 3.38 1wenA18 CYS 46 HB3 0.22 -0.02 0.02 -0.04 2.97 3.14 1wenA18 VAL 47 H 0.15 0.58 -0.12 -0.55 8.24 8.30 1wenA18 VAL 47 HA 0.10 0.11 0.67 -0.75 4.13 4.26 1wenA18 VAL 47 HB 0.25 -0.01 0.13 -0.04 2.12 2.45 1wenA18 VAL 47 HG13 0.16 -0.06 -0.02 -0.04 0.97 1.02 1wenA18 VAL 47 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.79 1wenA18 GLY 48 H 0.09 0.38 -0.79 -0.55 8.43 7.57 1wenA18 GLY 48 HA2 0.07 -0.01 0.27 -0.51 4.01 3.82 1wenA18 GLY 48 HA3 0.05 -0.03 0.31 -0.51 4.01 3.83 1wenA18 LEU 49 H 0.05 0.22 -0.44 -0.55 8.37 7.66 1wenA18 LEU 49 HA -0.06 0.21 0.91 -0.75 4.35 4.66 1wenA18 LEU 49 HB2 -0.38 -0.16 -0.02 -0.04 1.64 1.04 1wenA18 LEU 49 HB3 -0.68 -0.03 -0.14 -0.04 1.64 0.75 1wenA18 LEU 49 HG -0.15 0.27 -0.25 -0.04 1.64 1.46 1wenA18 LEU 49 HD13 -1.25 -0.05 -0.17 -0.04 0.93 -0.58 1wenA18 LEU 49 HD23 -0.20 0.03 -0.02 -0.04 0.89 0.66 1wenA18 THR 50 H 0.03 0.28 -0.06 -0.55 8.28 7.98 1wenA18 THR 50 HA 0.08 0.03 0.31 -0.75 4.39 4.06 1wenA18 THR 50 HB 0.04 0.02 0.05 -0.04 4.32 4.39 1wenA18 THR 50 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.16 1wenA18 THR 51 H 0.02 0.14 -0.29 -0.55 8.28 7.61 1wenA18 THR 51 HA 0.15 0.11 0.61 -0.75 4.39 4.51 1wenA18 THR 51 HB 0.03 0.01 -0.13 -0.04 4.32 4.18 1wenA18 THR 51 HG23 0.04 -0.01 0.01 -0.04 1.22 1.23 1wenA18 LYS 52 H 0.21 0.10 0.04 -0.55 8.42 8.22 1wenA18 LYS 52 HA -0.14 0.06 0.30 -0.75 4.32 3.78 1wenA18 LYS 52 HB2 0.20 -0.04 0.11 -0.04 1.87 2.10 1wenA18 LYS 52 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1wenA18 LYS 52 HG2 -0.03 0.11 -0.16 -0.04 1.46 1.34 1wenA18 LYS 52 HG3 0.13 -0.01 -0.01 -0.04 1.46 1.53 1wenA18 LYS 52 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 1wenA18 LYS 52 HD3 0.08 -0.04 0.01 -0.04 1.68 1.69 1wenA18 LYS 52 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.92 1wenA18 LYS 52 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1wenA18 PRO 53 HA -0.03 0.01 0.43 -0.51 4.44 4.35 1wenA18 PRO 53 HB2 0.08 0.13 -0.13 -0.04 2.28 2.32 1wenA18 PRO 53 HB3 0.04 0.02 0.07 -0.04 2.02 2.12 1wenA18 PRO 53 HG2 -0.36 0.00 -0.02 -0.04 2.03 1.61 1wenA18 PRO 53 HG3 -0.80 -0.01 -0.01 -0.04 2.03 1.16 1wenA18 PRO 53 HD2 -0.50 0.01 0.12 -0.04 3.68 3.26 1wenA18 PRO 53 HD3 -0.52 0.19 0.12 -0.04 3.65 3.40 1wenA18 ARG 54 H -0.00 0.09 0.16 -0.55 8.46 8.15 1wenA18 ARG 54 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1wenA18 ARG 54 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 1wenA18 ARG 54 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 1wenA18 ARG 54 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1wenA18 ARG 54 HG3 -0.00 0.08 -0.02 -0.04 1.67 1.68 1wenA18 ARG 54 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1wenA18 ARG 54 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1wenA18 GLY 55 H -0.02 0.10 0.14 -0.55 8.43 8.11 1wenA18 GLY 55 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.81 1wenA18 GLY 55 HA3 -0.01 0.05 0.61 -0.51 4.01 4.16 1wenA18 LYS 56 H -0.02 0.13 0.19 -0.55 8.42 8.16 1wenA18 LYS 56 HA -0.14 0.19 0.81 -0.75 4.32 4.43 1wenA18 LYS 56 HB2 -0.46 -0.07 0.03 -0.04 1.87 1.33 1wenA18 LYS 56 HB3 -0.10 0.02 0.03 -0.04 1.79 1.70 1wenA18 LYS 56 HG2 0.00 -0.00 0.12 -0.04 1.46 1.54 1wenA18 LYS 56 HG3 -0.04 -0.01 -0.15 -0.04 1.46 1.22 1wenA18 LYS 56 HD2 0.37 -0.02 -0.04 -0.04 1.69 1.95 1wenA18 LYS 56 HD3 0.09 0.02 -0.00 -0.04 1.68 1.74 1wenA18 LYS 56 HE2 0.14 0.01 -0.01 -0.04 2.99 3.10 1wenA18 LYS 56 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1wenA18 TRP 57 H -0.28 0.16 0.09 -0.55 7.97 7.38 1wenA18 TRP 57 HA -0.24 0.16 0.69 -0.75 4.62 4.48 1wenA18 TRP 57 HB2 -0.19 0.20 -0.27 -0.04 3.23 2.92 1wenA18 TRP 57 HB3 -0.24 -0.03 -0.04 -0.04 3.23 2.88 1wenA18 TRP 57 HD1 -0.15 0.07 -0.04 -0.04 7.22 7.06 1wenA18 TRP 57 HE1 -0.18 0.11 -0.10 -0.04 10.20 9.99 1wenA18 TRP 57 HE3 -0.22 -0.01 -0.15 -0.04 7.59 7.17 1wenA18 TRP 57 HZ2 -0.26 0.11 -0.07 -0.04 7.44 7.18 1wenA18 TRP 57 HZ3 -0.14 -0.08 -0.10 -0.04 7.13 6.77 1wenA18 TRP 57 HH2 -0.66 -0.04 -0.05 -0.04 7.19 6.39 1wenA18 PHE 58 H -0.52 0.29 0.05 -0.55 8.34 7.61 1wenA18 PHE 58 HA -0.48 -0.01 0.98 -0.75 4.62 4.35 1wenA18 PHE 58 HB2 -0.38 0.08 0.20 -0.04 3.15 3.02 1wenA18 PHE 58 HB3 -0.31 -0.03 0.09 -0.04 3.06 2.77 1wenA18 PHE 58 HD2 -0.16 -0.01 0.02 -0.04 7.28 7.08 1wenA18 PHE 58 HE2 -0.07 0.05 -0.07 -0.04 7.38 7.26 1wenA18 PHE 58 HZ -0.05 0.06 -0.05 -0.04 7.32 7.24 1wenA18 CYS 59 H -1.00 0.10 0.15 -0.55 8.50 7.21 1wenA18 CYS 59 HA -1.87 0.19 0.30 -0.75 4.58 2.44 1wenA18 CYS 59 HB2 -1.30 0.10 0.10 -0.04 2.97 1.83 1wenA18 CYS 59 HB3 -0.88 0.04 0.12 -0.04 2.97 2.21 1wenA18 PRO 60 HA -0.21 0.15 0.43 -0.51 4.44 4.30 1wenA18 PRO 60 HB2 -0.08 0.07 0.11 -0.04 2.28 2.34 1wenA18 PRO 60 HB3 -0.10 0.10 0.14 -0.04 2.02 2.12 1wenA18 PRO 60 HG2 -0.10 0.00 -0.01 -0.04 2.03 1.88 1wenA18 PRO 60 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 1wenA18 PRO 60 HD2 -0.43 -0.01 0.19 -0.04 3.68 3.39 1wenA18 PRO 60 HD3 -0.16 0.23 0.16 -0.04 3.65 3.84 1wenA18 ARG 61 H -0.29 -0.13 -0.91 -0.55 8.46 6.56 1wenA18 ARG 61 HA -0.05 0.30 0.77 -0.75 4.34 4.61 1wenA18 ARG 61 HB2 0.05 0.07 -0.01 -0.04 1.90 1.97 1wenA18 ARG 61 HB3 -0.03 -0.13 -0.01 -0.04 1.80 1.60 1wenA18 ARG 61 HG2 0.11 -0.09 -0.23 -0.04 1.67 1.42 1wenA18 ARG 61 HG3 0.04 0.09 -0.19 -0.04 1.67 1.56 1wenA18 ARG 61 HD2 0.09 0.06 -0.01 -0.04 3.22 3.32 1wenA18 ARG 61 HD3 0.23 -0.05 -0.02 -0.04 3.22 3.34 1wenA18 CYS 62 H -0.17 0.04 -0.12 -0.55 8.50 7.70 1wenA18 CYS 62 HA -0.04 0.18 0.53 -0.75 4.58 4.51 1wenA18 CYS 62 HB2 -0.10 -0.04 0.11 -0.04 2.97 2.89 1wenA18 CYS 62 HB3 -0.04 0.06 -0.04 -0.04 2.97 2.91 1wenA18 SER 63 H -0.18 0.33 -0.01 -0.55 8.46 8.06 1wenA18 SER 63 HA -0.20 0.05 0.34 -0.75 4.49 3.93 1wenA18 SER 63 HB2 -0.20 -0.03 0.10 -0.04 3.95 3.79 1wenA18 SER 63 HB3 -0.18 0.03 0.05 -0.04 3.93 3.78 1wenA18 GLN 64 H -0.11 0.02 -0.74 -0.55 8.47 7.09 1wenA18 GLN 64 HA -0.07 0.15 0.56 -0.75 4.36 4.25 1wenA18 GLN 64 HB2 -0.07 -0.04 -0.00 -0.04 2.15 2.00 1wenA18 GLN 64 HB3 -0.05 0.07 0.08 -0.04 2.02 2.08 1wenA18 GLN 64 HG2 -0.04 -0.01 0.07 -0.04 2.40 2.39 1wenA18 GLN 64 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.30 1wenA18 GLN 64 HE21 -0.02 -0.01 0.08 -0.04 6.97 6.98 1wenA18 GLN 64 HE22 -0.01 -0.03 0.05 -0.04 7.69 7.65 1wenA18 GLU 65 H -0.07 0.40 -0.76 -0.55 8.60 7.62 1wenA18 GLU 65 HA -0.03 0.09 0.91 -0.75 4.29 4.51 1wenA18 GLU 65 HB2 -0.04 0.10 0.12 -0.04 2.09 2.23 1wenA18 GLU 65 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1wenA18 GLU 65 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1wenA18 GLU 65 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 1wenA18 SER 66 H -0.02 0.15 0.14 -0.55 8.46 8.18 1wenA18 SER 66 HA -0.03 0.04 0.34 -0.75 4.49 4.09 1wenA18 SER 66 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.06 1wenA18 SER 66 HB3 -0.01 0.02 0.06 -0.04 3.93 3.95 1wenA18 GLY 67 H -0.02 0.11 -0.14 -0.55 8.43 7.84 1wenA18 GLY 67 HA2 -0.03 0.06 0.23 -0.51 4.01 3.76 1wenA18 GLY 67 HA3 -0.02 0.09 0.49 -0.51 4.01 4.06 1wenA18 PRO 68 HA -0.00 0.07 0.38 -0.51 4.44 4.38 1wenA18 PRO 68 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 1wenA18 PRO 68 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1wenA18 PRO 68 HG2 -0.01 0.06 -0.12 -0.04 2.03 1.92 1wenA18 PRO 68 HG3 -0.01 0.05 0.02 -0.04 2.03 2.04 1wenA18 PRO 68 HD2 -0.02 0.14 0.15 -0.04 3.68 3.91 1wenA18 PRO 68 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 1wenA18 SER 69 H 0.00 0.12 0.08 -0.55 8.46 8.11 1wenA18 SER 69 HA 0.00 0.06 0.44 -0.75 4.49 4.24 1wenA18 SER 69 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 1wenA18 SER 69 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1wenA18 SER 70 H -0.00 0.27 0.24 -0.55 8.46 8.43 1wenA18 SER 70 HA -0.00 0.08 0.39 -0.75 4.49 4.20 1wenA18 SER 70 HB2 -0.00 0.08 0.05 -0.04 3.95 4.03 1wenA18 SER 70 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.93 1wenA18 GLY 71 H 0.00 0.12 -0.06 -0.55 8.43 7.95 1wenA18 GLY 71 HA2 0.00 0.30 0.72 -0.51 4.01 4.52 1wenA18 GLY 71 HA3 0.00 0.03 0.12 -0.51 4.01 3.66