============================================================================= 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 -3.592 8.567 -4.754 -99.200 -91.000 HIS 22 0.900 -5.477 9.001 4.998 -99.200 -91.000 TYR 26 0.840 6.596 7.882 0.523 -99.200 -91.000 TRP 41 1.040 -2.680 4.469 -7.481 -99.200 -91.000 TRP6 41 1.020 -0.590 4.223 -8.547 -99.200 -91.000 PHE 42 1.000 -3.070 0.096 -0.871 -99.200 -91.000 HIS 43 0.900 3.124 5.362 0.069 -99.200 -91.000 PHE 44 1.000 6.791 -1.584 -4.897 -99.200 -91.000 TRP 57 1.040 0.613 -6.279 -4.641 -99.200 -91.000 TRP6 57 1.020 -0.529 -4.383 -3.824 -99.200 -91.000 PHE 58 1.000 -6.119 -9.385 -7.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wenA10 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 1wenA10 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1wenA10 SER 2 H 0.00 0.13 -0.02 -0.55 8.46 8.03 1wenA10 SER 2 HA 0.00 0.09 0.60 -0.75 4.49 4.43 1wenA10 SER 2 HB2 0.00 0.15 -0.08 -0.04 3.95 3.97 1wenA10 SER 2 HB3 0.00 -0.04 0.02 -0.04 3.93 3.88 1wenA10 SER 3 H 0.00 0.23 0.07 -0.55 8.46 8.22 1wenA10 SER 3 HA 0.00 0.17 0.97 -0.75 4.49 4.88 1wenA10 SER 3 HB2 0.00 0.00 0.01 -0.04 3.95 3.93 1wenA10 SER 3 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 1wenA10 GLY 4 H 0.00 0.21 0.02 -0.55 8.43 8.12 1wenA10 GLY 4 HA2 0.01 0.08 0.58 -0.51 4.01 4.17 1wenA10 GLY 4 HA3 0.01 0.06 0.28 -0.51 4.01 3.84 1wenA10 SER 5 H 0.01 0.23 0.12 -0.55 8.46 8.27 1wenA10 SER 5 HA 0.00 0.19 0.94 -0.75 4.49 4.87 1wenA10 SER 5 HB2 0.00 -0.00 -0.10 -0.04 3.95 3.81 1wenA10 SER 5 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 1wenA10 SER 6 H 0.00 0.24 0.11 -0.55 8.46 8.27 1wenA10 SER 6 HA 0.01 0.13 0.82 -0.75 4.49 4.69 1wenA10 SER 6 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.89 1wenA10 SER 6 HB3 0.01 0.04 -0.10 -0.04 3.93 3.83 1wenA10 GLY 7 H 0.00 0.17 0.09 -0.55 8.43 8.14 1wenA10 GLY 7 HA2 -0.01 0.11 0.77 -0.51 4.01 4.37 1wenA10 GLY 7 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 1wenA10 ASP 8 H -0.01 0.17 0.21 -0.55 8.40 8.23 1wenA10 ASP 8 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1wenA10 ASP 8 HB2 -0.00 0.03 -0.02 -0.04 2.71 2.68 1wenA10 ASP 8 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1wenA10 MET 9 H -0.01 0.22 0.13 -0.55 8.47 8.26 1wenA10 MET 9 HA -0.02 0.17 0.65 -0.75 4.52 4.57 1wenA10 MET 9 HB2 -0.04 0.07 -0.24 -0.04 2.15 1.89 1wenA10 MET 9 HB3 -0.03 -0.04 -0.03 -0.04 2.03 1.89 1wenA10 MET 9 HG2 -0.03 0.00 -0.39 -0.04 2.63 2.17 1wenA10 MET 9 HG3 -0.03 0.04 -0.01 -0.04 2.56 2.52 1wenA10 MET 9 HE3 -0.04 0.01 -0.10 -0.04 2.10 1.92 1wenA10 PRO 10 HA -0.01 0.04 0.48 -0.51 4.44 4.45 1wenA10 PRO 10 HB2 -0.01 0.09 0.16 -0.04 2.28 2.48 1wenA10 PRO 10 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1wenA10 PRO 10 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 1wenA10 PRO 10 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1wenA10 PRO 10 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 1wenA10 PRO 10 HD3 -0.01 0.12 0.11 -0.04 3.65 3.82 1wenA10 VAL 11 H -0.00 0.23 0.35 -0.55 8.24 8.27 1wenA10 VAL 11 HA -0.00 0.00 0.34 -0.75 4.13 3.72 1wenA10 VAL 11 HB 0.01 0.02 0.12 -0.04 2.12 2.23 1wenA10 VAL 11 HG13 0.02 0.04 0.11 -0.04 0.97 1.10 1wenA10 VAL 11 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 1wenA10 ASP 12 H 0.00 0.23 0.23 -0.55 8.40 8.32 1wenA10 ASP 12 HA -0.01 0.13 0.50 -0.75 4.63 4.50 1wenA10 ASP 12 HB2 -0.01 -0.12 0.07 -0.04 2.71 2.61 1wenA10 ASP 12 HB3 -0.01 0.16 0.11 -0.04 2.70 2.92 1wenA10 PRO 13 HA -0.02 0.15 0.36 -0.51 4.44 4.42 1wenA10 PRO 13 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 1wenA10 PRO 13 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1wenA10 PRO 13 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 1wenA10 PRO 13 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1wenA10 PRO 13 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1wenA10 PRO 13 HD3 -0.02 0.15 0.15 -0.04 3.65 3.89 1wenA10 ASN 14 H -0.01 -0.04 -0.85 -0.55 8.53 7.09 1wenA10 ASN 14 HA -0.01 0.01 0.29 -0.75 4.76 4.29 1wenA10 ASN 14 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.86 1wenA10 ASN 14 HB3 -0.00 0.01 0.03 -0.04 2.79 2.78 1wenA10 ASN 14 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1wenA10 ASN 14 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 1wenA10 GLU 15 H 0.00 0.16 -0.21 -0.55 8.60 8.01 1wenA10 GLU 15 HA -0.00 0.23 0.90 -0.75 4.29 4.66 1wenA10 GLU 15 HB2 0.03 -0.10 0.00 -0.04 2.09 1.98 1wenA10 GLU 15 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 1wenA10 GLU 15 HG2 0.01 -0.06 -0.27 -0.04 2.34 1.98 1wenA10 GLU 15 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.27 1wenA10 PRO 16 HA -0.11 0.07 0.43 -0.51 4.44 4.32 1wenA10 PRO 16 HB2 -0.45 0.07 -0.07 -0.04 2.28 1.79 1wenA10 PRO 16 HB3 -0.13 0.04 0.09 -0.04 2.02 1.97 1wenA10 PRO 16 HG2 0.12 -0.03 0.10 -0.04 2.03 2.17 1wenA10 PRO 16 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1wenA10 PRO 16 HD2 0.02 0.03 0.25 -0.04 3.68 3.93 1wenA10 PRO 16 HD3 -0.02 0.19 0.20 -0.04 3.65 3.99 1wenA10 THR 17 H -0.17 0.14 0.13 -0.55 8.28 7.84 1wenA10 THR 17 HA 0.05 0.37 0.78 -0.75 4.39 4.84 1wenA10 THR 17 HB 0.18 -0.13 -0.24 -0.04 4.32 4.08 1wenA10 THR 17 HG23 0.07 -0.00 -0.62 -0.04 1.22 0.63 1wenA10 TYR 18 H 0.18 0.19 0.14 -0.55 8.29 8.24 1wenA10 TYR 18 HA -0.03 0.22 0.97 -0.75 4.56 4.96 1wenA10 TYR 18 HB2 -0.10 -0.18 0.14 -0.04 3.06 2.89 1wenA10 TYR 18 HB3 -0.05 0.08 0.09 -0.04 2.98 3.06 1wenA10 TYR 18 HD2 -0.04 0.08 -0.02 -0.04 7.15 7.14 1wenA10 TYR 18 HE2 -0.14 0.02 -0.05 -0.04 6.85 6.64 1wenA10 CYS 19 H 0.03 0.06 0.15 -0.55 8.50 8.19 1wenA10 CYS 19 HA -0.23 0.08 0.48 -0.75 4.58 4.16 1wenA10 CYS 19 HB2 -0.17 -0.02 0.21 -0.04 2.97 2.95 1wenA10 CYS 19 HB3 0.29 -0.01 0.07 -0.04 2.97 3.28 1wenA10 LEU 20 H 0.17 0.06 0.21 -0.55 8.37 8.26 1wenA10 LEU 20 HA -0.15 0.20 0.46 -0.75 4.35 4.11 1wenA10 LEU 20 HB2 0.12 -0.07 0.14 -0.04 1.64 1.78 1wenA10 LEU 20 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 1wenA10 LEU 20 HG 0.16 0.04 0.07 -0.04 1.64 1.87 1wenA10 LEU 20 HD13 0.40 -0.02 0.07 -0.04 0.93 1.33 1wenA10 LEU 20 HD23 0.10 0.02 0.01 -0.04 0.89 0.98 1wenA10 CYS 21 H 0.12 -0.02 -0.12 -0.55 8.50 7.93 1wenA10 CYS 21 HA 0.08 0.11 0.30 -0.75 4.58 4.32 1wenA10 CYS 21 HB2 0.11 0.08 0.04 -0.04 2.97 3.16 1wenA10 CYS 21 HB3 0.14 -0.04 0.07 -0.04 2.97 3.10 1wenA10 HIS 22 H -0.03 0.17 -1.24 -0.55 8.41 6.76 1wenA10 HIS 22 HA 0.06 0.11 0.10 -0.75 4.63 4.15 1wenA10 HIS 22 HB2 0.05 0.19 -0.19 -0.04 3.26 3.27 1wenA10 HIS 22 HB3 0.03 -0.08 0.19 -0.04 3.20 3.30 1wenA10 HIS 22 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.87 1wenA10 HIS 22 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1wenA10 GLN 23 H 0.24 -0.04 -0.14 -0.55 8.47 7.98 1wenA10 GLN 23 HA 0.15 0.25 0.82 -0.75 4.36 4.83 1wenA10 GLN 23 HB2 0.34 -0.15 -0.07 -0.04 2.15 2.23 1wenA10 GLN 23 HB3 0.33 0.09 -0.00 -0.04 2.02 2.40 1wenA10 GLN 23 HG2 0.14 0.16 -0.41 -0.04 2.40 2.25 1wenA10 GLN 23 HG3 0.15 -0.07 -0.12 -0.04 2.39 2.30 1wenA10 GLN 23 HE21 -0.08 -0.01 -0.04 -0.04 6.97 6.79 1wenA10 GLN 23 HE22 -0.19 0.01 -0.04 -0.04 7.69 7.43 1wenA10 VAL 24 H 0.17 0.08 0.06 -0.55 8.24 8.00 1wenA10 VAL 24 HA 0.14 0.39 0.45 -0.75 4.13 4.36 1wenA10 VAL 24 HB 0.08 0.00 -0.00 -0.04 2.12 2.16 1wenA10 VAL 24 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1wenA10 VAL 24 HG23 0.11 -0.00 -0.20 -0.04 0.95 0.82 1wenA10 SER 25 H 0.12 0.22 0.11 -0.55 8.46 8.36 1wenA10 SER 25 HA 0.05 -0.01 0.36 -0.75 4.49 4.14 1wenA10 SER 25 HB2 -0.06 0.05 0.15 -0.04 3.95 4.05 1wenA10 SER 25 HB3 -0.02 -0.02 0.18 -0.04 3.93 4.03 1wenA10 TYR 26 H 0.12 0.19 0.29 -0.55 8.29 8.34 1wenA10 TYR 26 HA 0.03 0.12 0.69 -0.75 4.56 4.64 1wenA10 TYR 26 HB2 0.00 -0.08 0.09 -0.04 3.06 3.03 1wenA10 TYR 26 HB3 0.03 0.08 -0.33 -0.04 2.98 2.72 1wenA10 TYR 26 HD2 -0.02 0.11 -0.09 -0.04 7.15 7.10 1wenA10 TYR 26 HE2 -0.27 -0.05 -0.07 -0.04 6.85 6.42 1wenA10 GLY 27 H 0.27 0.09 0.11 -0.55 8.43 8.36 1wenA10 GLY 27 HA2 0.07 0.03 0.36 -0.51 4.01 3.96 1wenA10 GLY 27 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1wenA10 GLU 28 H -0.09 0.04 0.20 -0.55 8.60 8.20 1wenA10 GLU 28 HA -0.21 0.11 0.53 -0.75 4.29 3.96 1wenA10 GLU 28 HB2 -0.61 -0.11 0.19 -0.04 2.09 1.52 1wenA10 GLU 28 HB3 -1.84 0.08 0.04 -0.04 1.99 0.22 1wenA10 GLU 28 HG2 -0.50 0.06 0.05 -0.04 2.34 1.91 1wenA10 GLU 28 HG3 -0.26 -0.05 0.07 -0.04 2.34 2.05 1wenA10 MET 29 H 0.02 0.22 0.28 -0.55 8.47 8.44 1wenA10 MET 29 HA 0.24 0.15 1.00 -0.75 4.52 5.16 1wenA10 MET 29 HB2 0.27 -0.02 0.04 -0.04 2.15 2.40 1wenA10 MET 29 HB3 0.40 -0.02 0.19 -0.04 2.03 2.55 1wenA10 MET 29 HG2 -0.09 -0.02 -0.05 -0.04 2.63 2.42 1wenA10 MET 29 HG3 0.03 0.28 -0.39 -0.04 2.56 2.44 1wenA10 MET 29 HE3 -0.23 -0.07 -0.23 -0.04 2.10 1.54 1wenA10 ILE 30 H -0.04 0.20 0.27 -0.55 8.25 8.14 1wenA10 ILE 30 HA -0.27 0.23 0.82 -0.75 4.18 4.21 1wenA10 ILE 30 HB -0.54 0.05 0.03 -0.04 1.89 1.38 1wenA10 ILE 30 HG12 -0.49 0.00 -0.58 -0.04 1.49 0.39 1wenA10 ILE 30 HG13 -2.43 0.02 -0.22 -0.04 1.21 -1.46 1wenA10 ILE 30 HG23 -0.65 -0.00 -0.33 -0.04 0.93 -0.10 1wenA10 ILE 30 HD13 -0.54 -0.07 -0.09 -0.04 0.88 0.14 1wenA10 GLY 31 H -0.50 0.18 0.06 -0.55 8.43 7.62 1wenA10 GLY 31 HA2 -1.30 0.50 1.04 -0.51 4.01 3.73 1wenA10 GLY 31 HA3 -0.87 0.06 0.35 -0.51 4.01 3.04 1wenA10 CYS 32 H -0.11 0.10 -0.14 -0.55 8.50 7.80 1wenA10 CYS 32 HA 0.23 0.10 0.42 -0.75 4.58 4.57 1wenA10 CYS 32 HB2 0.34 -0.12 0.12 -0.04 2.97 3.28 1wenA10 CYS 32 HB3 0.10 0.19 0.09 -0.04 2.97 3.31 1wenA10 ASP 33 H -0.14 0.20 0.25 -0.55 8.40 8.17 1wenA10 ASP 33 HA -0.08 0.18 0.45 -0.75 4.63 4.43 1wenA10 ASP 33 HB2 -0.38 -0.04 0.11 -0.04 2.71 2.36 1wenA10 ASP 33 HB3 -0.42 -0.11 0.04 -0.04 2.70 2.17 1wenA10 ASN 34 H 0.14 -0.10 -0.10 -0.55 8.53 7.92 1wenA10 ASN 34 HA 0.11 0.10 0.38 -0.75 4.76 4.60 1wenA10 ASN 34 HB2 0.15 -0.00 0.11 -0.04 2.88 3.10 1wenA10 ASN 34 HB3 0.09 -0.07 0.10 -0.04 2.79 2.88 1wenA10 ASN 34 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 1wenA10 ASN 34 HD22 0.03 0.11 -0.02 -0.04 7.74 7.81 1wenA10 PRO 35 HA 0.04 0.20 0.41 -0.51 4.44 4.58 1wenA10 PRO 35 HB2 0.03 0.03 -0.01 -0.04 2.28 2.28 1wenA10 PRO 35 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 1wenA10 PRO 35 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 1wenA10 PRO 35 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1wenA10 PRO 35 HD2 0.05 -0.04 0.24 -0.04 3.68 3.90 1wenA10 PRO 35 HD3 0.06 0.28 0.24 -0.04 3.65 4.18 1wenA10 ASP 36 H 0.04 -0.00 -0.19 -0.55 8.40 7.70 1wenA10 ASP 36 HA 0.04 0.15 0.44 -0.75 4.63 4.50 1wenA10 ASP 36 HB2 0.03 -0.08 0.01 -0.04 2.71 2.63 1wenA10 ASP 36 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1wenA10 CYS 37 H 0.06 -0.06 -0.31 -0.55 8.50 7.64 1wenA10 CYS 37 HA 0.08 -0.09 0.29 -0.75 4.58 4.11 1wenA10 CYS 37 HB2 0.09 -0.07 0.07 -0.04 2.97 3.02 1wenA10 CYS 37 HB3 0.10 0.22 -0.01 -0.04 2.97 3.24 1wenA10 SER 38 H 0.08 0.01 0.17 -0.55 8.46 8.17 1wenA10 SER 38 HA 0.09 0.22 0.48 -0.75 4.49 4.53 1wenA10 SER 38 HB2 0.06 0.05 0.04 -0.04 3.95 4.06 1wenA10 SER 38 HB3 0.06 0.04 0.13 -0.04 3.93 4.12 1wenA10 ILE 39 H 0.09 -0.07 -0.02 -0.55 8.25 7.70 1wenA10 ILE 39 HA 0.15 0.22 0.48 -0.75 4.18 4.27 1wenA10 ILE 39 HB -0.04 -0.21 0.08 -0.04 1.89 1.67 1wenA10 ILE 39 HG12 -0.03 0.32 0.04 -0.04 1.49 1.77 1wenA10 ILE 39 HG13 0.04 -0.08 0.03 -0.04 1.21 1.15 1wenA10 ILE 39 HG23 -0.61 0.01 -0.24 -0.04 0.93 0.05 1wenA10 ILE 39 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.85 1wenA10 GLU 40 H 0.13 -0.07 -0.16 -0.55 8.60 7.96 1wenA10 GLU 40 HA 0.17 -0.20 0.29 -0.75 4.29 3.80 1wenA10 GLU 40 HB2 -0.14 -0.01 0.16 -0.04 2.09 2.06 1wenA10 GLU 40 HB3 0.06 0.08 -0.05 -0.04 1.99 2.03 1wenA10 GLU 40 HG2 0.15 0.09 -0.93 -0.04 2.34 1.61 1wenA10 GLU 40 HG3 0.31 0.23 -0.56 -0.04 2.34 2.28 1wenA10 TRP 41 H -0.37 -0.08 -0.72 -0.55 7.97 6.25 1wenA10 TRP 41 HA -0.10 0.38 0.71 -0.75 4.62 4.85 1wenA10 TRP 41 HB2 -0.32 0.16 -0.02 -0.04 3.23 3.01 1wenA10 TRP 41 HB3 -0.45 -0.13 0.02 -0.04 3.23 2.63 1wenA10 TRP 41 HD1 -0.16 0.16 -0.12 -0.04 7.22 7.07 1wenA10 TRP 41 HE1 -0.12 -0.05 0.01 -0.04 10.20 10.01 1wenA10 TRP 41 HE3 -0.23 -0.11 0.06 -0.04 7.59 7.26 1wenA10 TRP 41 HZ2 -0.09 -0.02 -0.03 -0.04 7.44 7.26 1wenA10 TRP 41 HZ3 -0.12 -0.06 -0.23 -0.04 7.13 6.69 1wenA10 TRP 41 HH2 -0.09 -0.03 -0.09 -0.04 7.19 6.94 1wenA10 PHE 42 H 0.16 0.25 0.22 -0.55 8.34 8.41 1wenA10 PHE 42 HA -0.10 0.12 0.89 -0.75 4.62 4.78 1wenA10 PHE 42 HB2 0.02 0.03 -0.06 -0.04 3.15 3.11 1wenA10 PHE 42 HB3 0.07 -0.07 0.16 -0.04 3.06 3.18 1wenA10 PHE 42 HD2 0.15 -0.01 -0.09 -0.04 7.28 7.29 1wenA10 PHE 42 HE2 0.12 0.02 -0.05 -0.04 7.38 7.42 1wenA10 PHE 42 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.31 1wenA10 HIS 43 H 0.19 0.08 0.21 -0.55 8.41 8.34 1wenA10 HIS 43 HA 0.07 0.53 1.10 -0.75 4.63 5.58 1wenA10 HIS 43 HB2 0.05 -0.17 0.19 -0.04 3.26 3.28 1wenA10 HIS 43 HB3 -0.11 0.04 0.10 -0.04 3.20 3.20 1wenA10 HIS 43 HD2 -0.60 0.47 -0.03 -0.04 6.97 6.77 1wenA10 HIS 43 HE1 0.10 -0.06 -0.08 -0.04 7.75 7.66 1wenA10 PHE 44 H 0.46 0.83 0.25 -0.55 8.34 9.33 1wenA10 PHE 44 HA -0.07 0.00 0.31 -0.75 4.62 4.10 1wenA10 PHE 44 HB2 -0.02 -0.05 0.16 -0.04 3.15 3.20 1wenA10 PHE 44 HB3 -0.03 0.27 -0.02 -0.04 3.06 3.24 1wenA10 PHE 44 HD2 -0.09 0.21 -0.38 -0.04 7.28 6.98 1wenA10 PHE 44 HE2 -0.16 0.06 -0.46 -0.04 7.38 6.78 1wenA10 PHE 44 HZ -0.19 0.04 -0.08 -0.04 7.32 7.04 1wenA10 ALA 45 H 0.20 0.09 -0.22 -0.55 8.40 7.93 1wenA10 ALA 45 HA 0.12 0.16 0.41 -0.75 4.34 4.27 1wenA10 ALA 45 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 1wenA10 CYS 46 H 0.19 -0.02 -0.17 -0.55 8.50 7.94 1wenA10 CYS 46 HA 0.13 0.11 0.40 -0.75 4.58 4.47 1wenA10 CYS 46 HB2 0.28 -0.10 0.26 -0.04 2.97 3.37 1wenA10 CYS 46 HB3 0.22 -0.00 0.04 -0.04 2.97 3.18 1wenA10 VAL 47 H 0.12 0.60 -0.04 -0.55 8.24 8.37 1wenA10 VAL 47 HA 0.07 0.06 0.48 -0.75 4.13 3.99 1wenA10 VAL 47 HB 0.17 0.01 -0.03 -0.04 2.12 2.24 1wenA10 VAL 47 HG13 0.12 -0.04 -0.04 -0.04 0.97 0.97 1wenA10 VAL 47 HG23 -0.12 0.02 -0.14 -0.04 0.95 0.68 1wenA10 GLY 48 H 0.07 0.29 -0.33 -0.55 8.43 7.91 1wenA10 GLY 48 HA2 0.06 0.05 0.27 -0.51 4.01 3.87 1wenA10 GLY 48 HA3 0.04 0.12 0.67 -0.51 4.01 4.33 1wenA10 LEU 49 H -0.02 0.46 0.15 -0.55 8.37 8.42 1wenA10 LEU 49 HA -0.03 0.08 0.59 -0.75 4.35 4.24 1wenA10 LEU 49 HB2 -0.58 -0.11 0.09 -0.04 1.64 1.00 1wenA10 LEU 49 HB3 -0.47 0.04 -0.20 -0.04 1.64 0.97 1wenA10 LEU 49 HG -0.14 0.00 -0.18 -0.04 1.64 1.28 1wenA10 LEU 49 HD13 -1.45 -0.02 -0.15 -0.04 0.93 -0.73 1wenA10 LEU 49 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.75 1wenA10 THR 50 H 0.03 0.18 0.16 -0.55 8.28 8.10 1wenA10 THR 50 HA 0.08 0.10 0.43 -0.75 4.39 4.24 1wenA10 THR 50 HB 0.04 -0.03 0.10 -0.04 4.32 4.38 1wenA10 THR 50 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 1wenA10 THR 51 H 0.06 0.13 -0.02 -0.55 8.28 7.89 1wenA10 THR 51 HA 0.13 0.16 0.69 -0.75 4.39 4.62 1wenA10 THR 51 HB 0.05 0.04 -0.02 -0.04 4.32 4.35 1wenA10 THR 51 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 1wenA10 LYS 52 H 0.15 0.11 0.05 -0.55 8.42 8.17 1wenA10 LYS 52 HA 0.26 0.03 0.31 -0.75 4.32 4.17 1wenA10 LYS 52 HB2 0.08 -0.05 0.12 -0.04 1.87 1.99 1wenA10 LYS 52 HB3 0.04 -0.01 0.04 -0.04 1.79 1.83 1wenA10 LYS 52 HG2 0.02 0.13 -0.09 -0.04 1.46 1.48 1wenA10 LYS 52 HG3 0.19 -0.01 0.03 -0.04 1.46 1.64 1wenA10 LYS 52 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 1wenA10 LYS 52 HD3 0.01 -0.02 0.00 -0.04 1.68 1.62 1wenA10 LYS 52 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1wenA10 LYS 52 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 1wenA10 PRO 53 HA 0.00 0.03 0.43 -0.51 4.44 4.39 1wenA10 PRO 53 HB2 0.09 0.10 -0.14 -0.04 2.28 2.28 1wenA10 PRO 53 HB3 0.06 0.01 0.06 -0.04 2.02 2.10 1wenA10 PRO 53 HG2 -0.30 0.02 -0.02 -0.04 2.03 1.70 1wenA10 PRO 53 HG3 -1.03 -0.03 -0.03 -0.04 2.03 0.90 1wenA10 PRO 53 HD2 -0.22 0.04 0.14 -0.04 3.68 3.61 1wenA10 PRO 53 HD3 -0.49 0.14 0.09 -0.04 3.65 3.35 1wenA10 ARG 54 H 0.02 0.08 0.11 -0.55 8.46 8.12 1wenA10 ARG 54 HA -0.01 0.23 0.73 -0.75 4.34 4.53 1wenA10 ARG 54 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 1wenA10 ARG 54 HB3 0.00 -0.05 0.07 -0.04 1.80 1.79 1wenA10 ARG 54 HG2 -0.00 0.06 -0.04 -0.04 1.67 1.65 1wenA10 ARG 54 HG3 0.01 0.06 -0.06 -0.04 1.67 1.63 1wenA10 ARG 54 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 1wenA10 ARG 54 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1wenA10 GLY 55 H -0.01 0.12 0.09 -0.55 8.43 8.09 1wenA10 GLY 55 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 1wenA10 GLY 55 HA3 -0.01 0.00 0.41 -0.51 4.01 3.90 1wenA10 LYS 56 H -0.04 0.18 0.26 -0.55 8.42 8.27 1wenA10 LYS 56 HA -0.16 0.18 0.90 -0.75 4.32 4.48 1wenA10 LYS 56 HB2 -0.56 -0.04 -0.02 -0.04 1.87 1.21 1wenA10 LYS 56 HB3 -0.12 0.04 -0.08 -0.04 1.79 1.59 1wenA10 LYS 56 HG2 -0.01 -0.03 0.13 -0.04 1.46 1.51 1wenA10 LYS 56 HG3 -0.08 -0.02 0.02 -0.04 1.46 1.34 1wenA10 LYS 56 HD2 0.37 0.00 -0.01 -0.04 1.69 2.00 1wenA10 LYS 56 HD3 0.25 0.00 -0.04 -0.04 1.68 1.85 1wenA10 LYS 56 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.98 1wenA10 LYS 56 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 1wenA10 TRP 57 H -0.15 0.23 0.05 -0.55 7.97 7.55 1wenA10 TRP 57 HA -0.25 0.21 0.94 -0.75 4.62 4.77 1wenA10 TRP 57 HB2 -0.19 0.09 -0.16 -0.04 3.23 2.93 1wenA10 TRP 57 HB3 -0.24 -0.01 0.01 -0.04 3.23 2.94 1wenA10 TRP 57 HD1 -0.15 0.04 -0.05 -0.04 7.22 7.02 1wenA10 TRP 57 HE1 -0.19 0.04 -0.13 -0.04 10.20 9.88 1wenA10 TRP 57 HE3 -0.22 -0.00 -0.26 -0.04 7.59 7.07 1wenA10 TRP 57 HZ2 -0.28 0.06 -0.13 -0.04 7.44 7.04 1wenA10 TRP 57 HZ3 -0.07 -0.08 -0.17 -0.04 7.13 6.76 1wenA10 TRP 57 HH2 -0.61 -0.05 -0.10 -0.04 7.19 6.40 1wenA10 PHE 58 H -0.58 0.29 0.09 -0.55 8.34 7.59 1wenA10 PHE 58 HA -0.41 -0.02 0.94 -0.75 4.62 4.38 1wenA10 PHE 58 HB2 -0.38 0.07 0.14 -0.04 3.15 2.94 1wenA10 PHE 58 HB3 -0.30 -0.03 0.05 -0.04 3.06 2.73 1wenA10 PHE 58 HD2 -0.16 -0.03 0.00 -0.04 7.28 7.06 1wenA10 PHE 58 HE2 -0.06 0.04 -0.07 -0.04 7.38 7.25 1wenA10 PHE 58 HZ -0.05 0.05 -0.06 -0.04 7.32 7.22 1wenA10 CYS 59 H -0.51 0.08 0.17 -0.55 8.50 7.69 1wenA10 CYS 59 HA -1.55 0.18 0.31 -0.75 4.58 2.76 1wenA10 CYS 59 HB2 -1.11 0.11 0.09 -0.04 2.97 2.02 1wenA10 CYS 59 HB3 -0.15 0.04 0.12 -0.04 2.97 2.93 1wenA10 PRO 60 HA -0.23 0.13 0.43 -0.51 4.44 4.26 1wenA10 PRO 60 HB2 -0.11 0.09 0.13 -0.04 2.28 2.35 1wenA10 PRO 60 HB3 -0.14 0.11 0.15 -0.04 2.02 2.10 1wenA10 PRO 60 HG2 -0.20 0.02 -0.01 -0.04 2.03 1.80 1wenA10 PRO 60 HG3 -0.11 0.13 0.08 -0.04 2.03 2.10 1wenA10 PRO 60 HD2 -0.70 0.00 0.18 -0.04 3.68 3.12 1wenA10 PRO 60 HD3 -0.29 0.20 0.16 -0.04 3.65 3.67 1wenA10 ARG 61 H -0.24 -0.14 -0.95 -0.55 8.46 6.58 1wenA10 ARG 61 HA -0.05 0.32 0.78 -0.75 4.34 4.64 1wenA10 ARG 61 HB2 0.06 -0.13 -0.03 -0.04 1.90 1.76 1wenA10 ARG 61 HB3 0.05 0.09 -0.02 -0.04 1.80 1.88 1wenA10 ARG 61 HG2 0.05 0.13 -0.06 -0.04 1.67 1.74 1wenA10 ARG 61 HG3 -0.03 -0.09 -0.20 -0.04 1.67 1.31 1wenA10 ARG 61 HD2 0.29 -0.00 -0.02 -0.04 3.22 3.45 1wenA10 ARG 61 HD3 0.49 -0.10 -0.03 -0.04 3.22 3.54 1wenA10 CYS 62 H -0.13 0.05 -0.09 -0.55 8.50 7.79 1wenA10 CYS 62 HA -0.05 0.24 0.63 -0.75 4.58 4.64 1wenA10 CYS 62 HB2 -0.07 -0.05 0.11 -0.04 2.97 2.92 1wenA10 CYS 62 HB3 -0.06 0.06 -0.00 -0.04 2.97 2.93 1wenA10 SER 63 H -0.17 0.35 0.01 -0.55 8.46 8.09 1wenA10 SER 63 HA -0.21 0.07 0.37 -0.75 4.49 3.97 1wenA10 SER 63 HB2 -0.19 -0.02 0.07 -0.04 3.95 3.76 1wenA10 SER 63 HB3 -0.19 0.02 0.05 -0.04 3.93 3.78 1wenA10 GLN 64 H -0.11 0.06 -0.56 -0.55 8.47 7.32 1wenA10 GLN 64 HA -0.07 0.14 0.59 -0.75 4.36 4.26 1wenA10 GLN 64 HB2 -0.07 -0.04 0.03 -0.04 2.15 2.03 1wenA10 GLN 64 HB3 -0.06 0.14 0.08 -0.04 2.02 2.13 1wenA10 GLN 64 HG2 -0.04 -0.05 0.16 -0.04 2.40 2.43 1wenA10 GLN 64 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.34 1wenA10 GLN 64 HE21 -0.02 0.00 0.08 -0.04 6.97 6.99 1wenA10 GLN 64 HE22 -0.02 0.00 0.05 -0.04 7.69 7.68 1wenA10 GLU 65 H -0.08 0.35 -0.96 -0.55 8.60 7.36 1wenA10 GLU 65 HA -0.04 0.14 0.51 -0.75 4.29 4.15 1wenA10 GLU 65 HB2 -0.04 -0.04 0.18 -0.04 2.09 2.14 1wenA10 GLU 65 HB3 -0.05 0.04 0.15 -0.04 1.99 2.08 1wenA10 GLU 65 HG2 -0.09 0.21 0.07 -0.04 2.34 2.48 1wenA10 GLU 65 HG3 -0.06 -0.06 -0.10 -0.04 2.34 2.08 1wenA10 SER 66 H -0.04 0.30 -0.89 -0.55 8.46 7.28 1wenA10 SER 66 HA -0.04 -0.08 0.25 -0.75 4.49 3.87 1wenA10 SER 66 HB2 -0.02 0.17 0.00 -0.04 3.95 4.06 1wenA10 SER 66 HB3 -0.02 -0.15 0.02 -0.04 3.93 3.73 1wenA10 GLY 67 H -0.03 0.01 0.12 -0.55 8.43 7.98 1wenA10 GLY 67 HA2 -0.02 0.16 0.44 -0.51 4.01 4.07 1wenA10 GLY 67 HA3 -0.02 -0.01 0.45 -0.51 4.01 3.92 1wenA10 PRO 68 HA -0.01 0.12 0.34 -0.51 4.44 4.38 1wenA10 PRO 68 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1wenA10 PRO 68 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1wenA10 PRO 68 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 1wenA10 PRO 68 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1wenA10 PRO 68 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1wenA10 PRO 68 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 1wenA10 SER 69 H -0.01 -0.03 -1.18 -0.55 8.46 6.69 1wenA10 SER 69 HA -0.01 -0.01 0.38 -0.75 4.49 4.09 1wenA10 SER 69 HB2 -0.02 -0.11 -0.02 -0.04 3.95 3.76 1wenA10 SER 69 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.88 1wenA10 SER 70 H -0.01 0.13 0.28 -0.55 8.46 8.32 1wenA10 SER 70 HA -0.00 0.03 0.31 -0.75 4.49 4.07 1wenA10 SER 70 HB2 -0.00 0.06 0.15 -0.04 3.95 4.12 1wenA10 SER 70 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1wenA10 GLY 71 H 0.00 0.08 0.08 -0.55 8.43 8.04 1wenA10 GLY 71 HA2 -0.00 0.24 0.57 -0.51 4.01 4.31 1wenA10 GLY 71 HA3 0.00 0.05 0.20 -0.51 4.01 3.75