============================================================================= 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 -4.168 8.336 -4.024 -99.200 -91.000 HIS 22 0.900 -5.937 7.106 6.653 -99.200 -91.000 TYR 26 0.840 5.673 8.142 1.387 -99.200 -91.000 TRP 41 1.040 -2.992 4.595 -7.487 -99.200 -91.000 TRP6 41 1.020 -0.949 4.349 -8.642 -99.200 -91.000 PHE 42 1.000 -3.262 -0.033 -1.018 -99.200 -91.000 HIS 43 0.900 2.645 5.192 0.358 -99.200 -91.000 PHE 44 1.000 7.009 -1.335 -4.844 -99.200 -91.000 TRP 57 1.040 0.770 -6.382 -4.274 -99.200 -91.000 TRP6 57 1.020 -0.413 -4.403 -3.776 -99.200 -91.000 PHE 58 1.000 -5.368 -10.309 -6.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wenA19 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 1wenA19 GLY 1 HA3 0.01 -0.08 0.20 -0.51 4.01 3.63 1wenA19 SER 2 H 0.02 0.16 0.05 -0.55 8.46 8.14 1wenA19 SER 2 HA 0.01 0.18 0.91 -0.75 4.49 4.83 1wenA19 SER 2 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 1wenA19 SER 2 HB3 0.02 0.02 -0.11 -0.04 3.93 3.82 1wenA19 SER 3 H 0.01 0.28 0.06 -0.55 8.46 8.26 1wenA19 SER 3 HA 0.02 0.07 0.81 -0.75 4.49 4.63 1wenA19 SER 3 HB2 0.01 -0.01 -0.25 -0.04 3.95 3.66 1wenA19 SER 3 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 1wenA19 GLY 4 H 0.02 0.10 0.05 -0.55 8.43 8.06 1wenA19 GLY 4 HA2 0.00 0.04 0.35 -0.51 4.01 3.90 1wenA19 GLY 4 HA3 0.02 -0.06 0.42 -0.51 4.01 3.87 1wenA19 SER 5 H 0.01 0.05 0.11 -0.55 8.46 8.09 1wenA19 SER 5 HA -0.00 0.08 0.47 -0.75 4.49 4.28 1wenA19 SER 5 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.96 1wenA19 SER 5 HB3 0.01 0.14 -0.02 -0.04 3.93 4.02 1wenA19 SER 6 H 0.00 0.11 0.09 -0.55 8.46 8.12 1wenA19 SER 6 HA 0.01 0.13 0.65 -0.75 4.49 4.52 1wenA19 SER 6 HB2 0.00 -0.01 0.09 -0.04 3.95 4.00 1wenA19 SER 6 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 1wenA19 GLY 7 H 0.01 0.29 -0.02 -0.55 8.43 8.17 1wenA19 GLY 7 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 1wenA19 GLY 7 HA3 0.01 0.23 0.82 -0.51 4.01 4.56 1wenA19 ASP 8 H 0.01 0.09 0.12 -0.55 8.40 8.07 1wenA19 ASP 8 HA 0.02 0.12 0.66 -0.75 4.63 4.67 1wenA19 ASP 8 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 1wenA19 ASP 8 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 1wenA19 MET 9 H 0.02 0.19 0.19 -0.55 8.47 8.32 1wenA19 MET 9 HA 0.01 0.17 0.91 -0.75 4.52 4.85 1wenA19 MET 9 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1wenA19 MET 9 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.94 1wenA19 MET 9 HG2 0.04 -0.03 0.22 -0.04 2.63 2.82 1wenA19 MET 9 HG3 0.04 0.17 -0.03 -0.04 2.56 2.69 1wenA19 MET 9 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1wenA19 PRO 10 HA -0.03 0.04 0.40 -0.51 4.44 4.35 1wenA19 PRO 10 HB2 -0.01 0.10 0.12 -0.04 2.28 2.45 1wenA19 PRO 10 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 1wenA19 PRO 10 HG2 -0.00 0.06 -0.00 -0.04 2.03 2.04 1wenA19 PRO 10 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 1wenA19 PRO 10 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 1wenA19 PRO 10 HD3 -0.00 0.19 0.19 -0.04 3.65 3.98 1wenA19 VAL 11 H -0.02 0.03 0.15 -0.55 8.24 7.85 1wenA19 VAL 11 HA -0.00 0.23 0.68 -0.75 4.13 4.29 1wenA19 VAL 11 HB -0.02 -0.04 0.14 -0.04 2.12 2.15 1wenA19 VAL 11 HG13 -0.03 0.03 0.01 -0.04 0.97 0.95 1wenA19 VAL 11 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.82 1wenA19 ASP 12 H -0.01 0.27 0.13 -0.55 8.40 8.25 1wenA19 ASP 12 HA -0.01 0.08 0.39 -0.75 4.63 4.34 1wenA19 ASP 12 HB2 0.00 0.04 -0.30 -0.04 2.71 2.41 1wenA19 ASP 12 HB3 -0.00 -0.16 -0.04 -0.04 2.70 2.45 1wenA19 PRO 13 HA -0.02 0.12 0.39 -0.51 4.44 4.42 1wenA19 PRO 13 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 1wenA19 PRO 13 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1wenA19 PRO 13 HG2 -0.00 -0.05 0.12 -0.04 2.03 2.06 1wenA19 PRO 13 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1wenA19 PRO 13 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 1wenA19 PRO 13 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 1wenA19 ASN 14 H -0.00 0.09 -0.05 -0.55 8.53 8.02 1wenA19 ASN 14 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1wenA19 ASN 14 HB2 0.00 0.05 -0.06 -0.04 2.88 2.83 1wenA19 ASN 14 HB3 0.00 -0.00 0.08 -0.04 2.79 2.83 1wenA19 ASN 14 HD21 0.00 0.06 -0.01 -0.04 7.03 7.04 1wenA19 ASN 14 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 1wenA19 GLU 15 H 0.01 0.03 -0.43 -0.55 8.60 7.65 1wenA19 GLU 15 HA 0.03 0.25 0.93 -0.75 4.29 4.74 1wenA19 GLU 15 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 1wenA19 GLU 15 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 1wenA19 GLU 15 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.27 1wenA19 GLU 15 HG3 0.02 0.13 -0.01 -0.04 2.34 2.44 1wenA19 PRO 16 HA -0.07 0.07 0.49 -0.51 4.44 4.42 1wenA19 PRO 16 HB2 -0.45 0.04 -0.07 -0.04 2.28 1.76 1wenA19 PRO 16 HB3 -0.11 0.03 0.10 -0.04 2.02 1.99 1wenA19 PRO 16 HG2 0.24 -0.05 0.09 -0.04 2.03 2.26 1wenA19 PRO 16 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1wenA19 PRO 16 HD2 0.06 0.02 0.23 -0.04 3.68 3.95 1wenA19 PRO 16 HD3 0.01 0.47 -0.05 -0.04 3.65 4.05 1wenA19 THR 17 H -0.10 0.09 0.16 -0.55 8.28 7.89 1wenA19 THR 17 HA 0.12 0.25 0.65 -0.75 4.39 4.66 1wenA19 THR 17 HB 0.12 -0.08 -0.18 -0.04 4.32 4.13 1wenA19 THR 17 HG23 0.10 0.01 -0.58 -0.04 1.22 0.71 1wenA19 TYR 18 H 0.24 0.14 0.14 -0.55 8.29 8.26 1wenA19 TYR 18 HA -0.08 0.21 0.94 -0.75 4.56 4.88 1wenA19 TYR 18 HB2 -0.17 -0.16 0.10 -0.04 3.06 2.79 1wenA19 TYR 18 HB3 -0.13 0.01 0.03 -0.04 2.98 2.85 1wenA19 TYR 18 HD2 0.02 0.05 -0.02 -0.04 7.15 7.16 1wenA19 TYR 18 HE2 -0.08 0.09 -0.01 -0.04 6.85 6.81 1wenA19 CYS 19 H -0.06 0.05 0.14 -0.55 8.50 8.08 1wenA19 CYS 19 HA -0.33 0.07 0.46 -0.75 4.58 4.03 1wenA19 CYS 19 HB2 -0.41 0.01 0.18 -0.04 2.97 2.70 1wenA19 CYS 19 HB3 0.13 0.00 0.06 -0.04 2.97 3.12 1wenA19 LEU 20 H 0.12 0.07 0.21 -0.55 8.37 8.22 1wenA19 LEU 20 HA -0.23 0.21 0.46 -0.75 4.35 4.03 1wenA19 LEU 20 HB2 0.08 -0.05 0.12 -0.04 1.64 1.74 1wenA19 LEU 20 HB3 0.01 0.09 0.05 -0.04 1.64 1.75 1wenA19 LEU 20 HG 0.15 0.05 0.06 -0.04 1.64 1.86 1wenA19 LEU 20 HD13 0.36 -0.02 0.09 -0.04 0.93 1.31 1wenA19 LEU 20 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 1wenA19 CYS 21 H 0.07 -0.02 -0.10 -0.55 8.50 7.91 1wenA19 CYS 21 HA 0.09 0.10 0.29 -0.75 4.58 4.30 1wenA19 CYS 21 HB2 0.14 0.06 0.01 -0.04 2.97 3.14 1wenA19 CYS 21 HB3 0.14 -0.01 0.08 -0.04 2.97 3.13 1wenA19 HIS 22 H -0.11 0.11 -1.23 -0.55 8.41 6.63 1wenA19 HIS 22 HA 0.06 0.07 0.13 -0.75 4.63 4.14 1wenA19 HIS 22 HB2 0.05 0.20 0.04 -0.04 3.26 3.51 1wenA19 HIS 22 HB3 0.04 -0.03 0.17 -0.04 3.20 3.34 1wenA19 HIS 22 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.87 1wenA19 HIS 22 HE1 0.04 -0.09 0.02 -0.04 7.75 7.67 1wenA19 GLN 23 H 0.18 -0.05 -0.16 -0.55 8.47 7.89 1wenA19 GLN 23 HA 0.15 0.28 0.84 -0.75 4.36 4.88 1wenA19 GLN 23 HB2 0.30 -0.11 -0.09 -0.04 2.15 2.21 1wenA19 GLN 23 HB3 0.29 0.03 0.01 -0.04 2.02 2.32 1wenA19 GLN 23 HG2 0.14 0.20 -0.25 -0.04 2.40 2.45 1wenA19 GLN 23 HG3 0.18 -0.11 -0.32 -0.04 2.39 2.11 1wenA19 GLN 23 HE21 0.10 0.06 -0.03 -0.04 6.97 7.05 1wenA19 GLN 23 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.63 1wenA19 VAL 24 H 0.16 0.09 0.05 -0.55 8.24 8.00 1wenA19 VAL 24 HA 0.14 0.22 0.31 -0.75 4.13 4.05 1wenA19 VAL 24 HB 0.08 0.00 0.02 -0.04 2.12 2.19 1wenA19 VAL 24 HG13 0.07 0.00 -0.03 -0.04 0.97 0.96 1wenA19 VAL 24 HG23 0.11 0.02 -0.14 -0.04 0.95 0.89 1wenA19 SER 25 H 0.11 0.19 0.09 -0.55 8.46 8.31 1wenA19 SER 25 HA 0.02 -0.03 0.35 -0.75 4.49 4.07 1wenA19 SER 25 HB2 -0.13 0.07 0.14 -0.04 3.95 3.99 1wenA19 SER 25 HB3 -0.04 -0.02 0.13 -0.04 3.93 3.97 1wenA19 TYR 26 H -0.00 0.20 0.21 -0.55 8.29 8.15 1wenA19 TYR 26 HA -0.02 0.04 0.48 -0.75 4.56 4.31 1wenA19 TYR 26 HB2 -0.05 -0.09 0.10 -0.04 3.06 2.98 1wenA19 TYR 26 HB3 -0.03 0.19 -0.42 -0.04 2.98 2.68 1wenA19 TYR 26 HD2 -0.08 0.14 -0.28 -0.04 7.15 6.89 1wenA19 TYR 26 HE2 -0.18 -0.06 -0.09 -0.04 6.85 6.48 1wenA19 GLY 27 H 0.20 0.09 0.11 -0.55 8.43 8.29 1wenA19 GLY 27 HA2 0.07 0.01 0.37 -0.51 4.01 3.96 1wenA19 GLY 27 HA3 0.12 0.03 0.39 -0.51 4.01 4.04 1wenA19 GLU 28 H -0.08 0.04 0.19 -0.55 8.60 8.20 1wenA19 GLU 28 HA -0.13 0.10 0.51 -0.75 4.29 4.02 1wenA19 GLU 28 HB2 -0.58 -0.09 0.20 -0.04 2.09 1.58 1wenA19 GLU 28 HB3 -1.16 0.07 0.03 -0.04 1.99 0.89 1wenA19 GLU 28 HG2 -0.24 -0.04 0.08 -0.04 2.34 2.10 1wenA19 GLU 28 HG3 -0.50 0.03 0.05 -0.04 2.34 1.88 1wenA19 MET 29 H 0.06 0.19 0.27 -0.55 8.47 8.44 1wenA19 MET 29 HA 0.25 0.18 1.05 -0.75 4.52 5.25 1wenA19 MET 29 HB2 0.29 -0.03 0.04 -0.04 2.15 2.42 1wenA19 MET 29 HB3 0.36 -0.07 0.23 -0.04 2.03 2.51 1wenA19 MET 29 HG2 0.07 0.01 -0.18 -0.04 2.63 2.48 1wenA19 MET 29 HG3 0.06 0.20 -0.37 -0.04 2.56 2.41 1wenA19 MET 29 HE3 -0.38 -0.00 -0.21 -0.04 2.10 1.47 1wenA19 ILE 30 H 0.08 0.16 0.25 -0.55 8.25 8.18 1wenA19 ILE 30 HA -0.10 0.24 0.86 -0.75 4.18 4.42 1wenA19 ILE 30 HB -0.46 0.06 -0.01 -0.04 1.89 1.44 1wenA19 ILE 30 HG12 -0.39 -0.06 -0.47 -0.04 1.49 0.54 1wenA19 ILE 30 HG13 -2.10 0.04 -0.25 -0.04 1.21 -1.14 1wenA19 ILE 30 HG23 -0.50 0.01 -0.29 -0.04 0.93 0.11 1wenA19 ILE 30 HD13 -0.73 -0.01 -0.18 -0.04 0.88 -0.08 1wenA19 GLY 31 H -0.34 0.19 0.06 -0.55 8.43 7.79 1wenA19 GLY 31 HA2 -0.99 0.40 0.94 -0.51 4.01 3.85 1wenA19 GLY 31 HA3 -0.67 0.07 0.34 -0.51 4.01 3.23 1wenA19 CYS 32 H -0.08 0.08 -0.09 -0.55 8.50 7.87 1wenA19 CYS 32 HA 0.21 0.05 0.37 -0.75 4.58 4.45 1wenA19 CYS 32 HB2 0.25 -0.11 0.11 -0.04 2.97 3.18 1wenA19 CYS 32 HB3 0.06 0.17 0.02 -0.04 2.97 3.18 1wenA19 ASP 33 H -0.07 0.12 0.30 -0.55 8.40 8.20 1wenA19 ASP 33 HA -0.04 0.23 0.62 -0.75 4.63 4.69 1wenA19 ASP 33 HB2 -0.22 0.00 0.18 -0.04 2.71 2.64 1wenA19 ASP 33 HB3 -0.11 -0.10 0.10 -0.04 2.70 2.55 1wenA19 ASN 34 H 0.10 -0.08 0.08 -0.55 8.53 8.08 1wenA19 ASN 34 HA 0.09 0.11 0.39 -0.75 4.76 4.59 1wenA19 ASN 34 HB2 0.13 -0.00 0.15 -0.04 2.88 3.12 1wenA19 ASN 34 HB3 0.06 -0.07 0.12 -0.04 2.79 2.86 1wenA19 ASN 34 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1wenA19 ASN 34 HD22 0.00 0.12 -0.03 -0.04 7.74 7.79 1wenA19 PRO 35 HA 0.03 0.19 0.42 -0.51 4.44 4.57 1wenA19 PRO 35 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1wenA19 PRO 35 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1wenA19 PRO 35 HG2 0.02 -0.01 0.06 -0.04 2.03 2.05 1wenA19 PRO 35 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1wenA19 PRO 35 HD2 0.04 -0.03 0.23 -0.04 3.68 3.88 1wenA19 PRO 35 HD3 0.04 0.23 0.19 -0.04 3.65 4.08 1wenA19 ASP 36 H 0.03 -0.04 -0.28 -0.55 8.40 7.56 1wenA19 ASP 36 HA 0.02 0.17 0.53 -0.75 4.63 4.60 1wenA19 ASP 36 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1wenA19 ASP 36 HB3 0.01 -0.06 -0.05 -0.04 2.70 2.57 1wenA19 CYS 37 H 0.04 -0.06 -0.31 -0.55 8.50 7.62 1wenA19 CYS 37 HA 0.06 -0.07 0.29 -0.75 4.58 4.10 1wenA19 CYS 37 HB2 0.06 -0.09 0.06 -0.04 2.97 2.96 1wenA19 CYS 37 HB3 0.07 0.23 -0.09 -0.04 2.97 3.15 1wenA19 SER 38 H 0.08 -0.02 0.16 -0.55 8.46 8.13 1wenA19 SER 38 HA 0.07 0.27 0.66 -0.75 4.49 4.74 1wenA19 SER 38 HB2 0.06 -0.11 0.15 -0.04 3.95 4.01 1wenA19 SER 38 HB3 0.05 0.04 -0.01 -0.04 3.93 3.97 1wenA19 ILE 39 H 0.11 -0.10 0.05 -0.55 8.25 7.77 1wenA19 ILE 39 HA 0.14 0.22 0.50 -0.75 4.18 4.29 1wenA19 ILE 39 HB 0.08 -0.26 0.15 -0.04 1.89 1.82 1wenA19 ILE 39 HG12 -0.04 0.21 0.07 -0.04 1.49 1.70 1wenA19 ILE 39 HG13 0.05 -0.10 0.06 -0.04 1.21 1.18 1wenA19 ILE 39 HG23 -0.40 0.04 -0.12 -0.04 0.93 0.41 1wenA19 ILE 39 HD13 0.08 0.01 0.02 -0.04 0.88 0.94 1wenA19 GLU 40 H 0.22 -0.06 -0.04 -0.55 8.60 8.18 1wenA19 GLU 40 HA 0.14 -0.18 0.30 -0.75 4.29 3.79 1wenA19 GLU 40 HB2 -0.09 0.17 0.09 -0.04 2.09 2.22 1wenA19 GLU 40 HB3 -0.11 0.06 0.05 -0.04 1.99 1.94 1wenA19 GLU 40 HG2 0.09 -0.34 -0.62 -0.04 2.34 1.43 1wenA19 GLU 40 HG3 0.12 0.23 -0.93 -0.04 2.34 1.72 1wenA19 TRP 41 H -0.01 -0.02 -0.34 -0.55 7.97 7.05 1wenA19 TRP 41 HA 0.01 0.38 0.67 -0.75 4.62 4.92 1wenA19 TRP 41 HB2 -0.18 0.02 -0.15 -0.04 3.23 2.88 1wenA19 TRP 41 HB3 -0.43 -0.07 -0.03 -0.04 3.23 2.66 1wenA19 TRP 41 HD1 0.05 0.23 -0.10 -0.04 7.22 7.36 1wenA19 TRP 41 HE1 -0.01 -0.04 0.01 -0.04 10.20 10.11 1wenA19 TRP 41 HE3 -0.15 -0.11 0.03 -0.04 7.59 7.31 1wenA19 TRP 41 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.33 1wenA19 TRP 41 HZ3 -0.07 -0.05 -0.23 -0.04 7.13 6.74 1wenA19 TRP 41 HH2 -0.05 -0.04 -0.07 -0.04 7.19 7.00 1wenA19 PHE 42 H 0.27 0.26 0.25 -0.55 8.34 8.57 1wenA19 PHE 42 HA -0.17 0.11 0.75 -0.75 4.62 4.55 1wenA19 PHE 42 HB2 0.11 0.02 -0.09 -0.04 3.15 3.16 1wenA19 PHE 42 HB3 0.08 -0.05 0.13 -0.04 3.06 3.18 1wenA19 PHE 42 HD2 0.16 -0.03 -0.15 -0.04 7.28 7.22 1wenA19 PHE 42 HE2 0.09 -0.03 -0.02 -0.04 7.38 7.39 1wenA19 PHE 42 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.32 1wenA19 HIS 43 H 0.11 0.09 0.16 -0.55 8.41 8.23 1wenA19 HIS 43 HA 0.10 0.49 1.07 -0.75 4.63 5.53 1wenA19 HIS 43 HB2 0.04 -0.15 0.12 -0.04 3.26 3.23 1wenA19 HIS 43 HB3 -0.05 0.05 0.05 -0.04 3.20 3.20 1wenA19 HIS 43 HD2 -0.36 0.37 -0.05 -0.04 6.97 6.89 1wenA19 HIS 43 HE1 -0.08 -0.02 -0.09 -0.04 7.75 7.51 1wenA19 PHE 44 H 0.50 0.64 0.17 -0.55 8.34 9.09 1wenA19 PHE 44 HA -0.09 0.08 0.19 -0.75 4.62 4.05 1wenA19 PHE 44 HB2 -0.00 -0.07 0.16 -0.04 3.15 3.20 1wenA19 PHE 44 HB3 -0.02 0.20 -0.01 -0.04 3.06 3.18 1wenA19 PHE 44 HD2 -0.08 0.22 -0.21 -0.04 7.28 7.17 1wenA19 PHE 44 HE2 -0.13 0.01 -0.36 -0.04 7.38 6.86 1wenA19 PHE 44 HZ -0.14 0.01 -0.07 -0.04 7.32 7.07 1wenA19 ALA 45 H 0.23 0.15 -0.08 -0.55 8.40 8.15 1wenA19 ALA 45 HA 0.12 0.05 0.31 -0.75 4.34 4.06 1wenA19 ALA 45 HB3 0.12 0.03 0.04 -0.04 1.41 1.56 1wenA19 CYS 46 H 0.19 0.01 -0.33 -0.55 8.50 7.83 1wenA19 CYS 46 HA 0.14 0.05 0.38 -0.75 4.58 4.39 1wenA19 CYS 46 HB2 0.26 0.04 0.20 -0.04 2.97 3.43 1wenA19 CYS 46 HB3 0.22 -0.04 0.04 -0.04 2.97 3.15 1wenA19 VAL 47 H 0.14 0.57 -0.25 -0.55 8.24 8.15 1wenA19 VAL 47 HA 0.11 0.12 0.75 -0.75 4.13 4.36 1wenA19 VAL 47 HB 0.31 -0.01 0.10 -0.04 2.12 2.48 1wenA19 VAL 47 HG13 0.21 -0.06 -0.07 -0.04 0.97 1.01 1wenA19 VAL 47 HG23 -0.10 0.04 -0.21 -0.04 0.95 0.64 1wenA19 GLY 48 H 0.09 0.56 -0.49 -0.55 8.43 8.04 1wenA19 GLY 48 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 1wenA19 GLY 48 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 1wenA19 LEU 49 H 0.06 0.13 -0.46 -0.55 8.37 7.55 1wenA19 LEU 49 HA -0.06 0.22 0.89 -0.75 4.35 4.64 1wenA19 LEU 49 HB2 -0.37 -0.14 -0.07 -0.04 1.64 1.01 1wenA19 LEU 49 HB3 -0.63 -0.04 -0.17 -0.04 1.64 0.77 1wenA19 LEU 49 HG -0.23 0.24 -0.28 -0.04 1.64 1.33 1wenA19 LEU 49 HD13 -1.47 -0.04 -0.17 -0.04 0.93 -0.79 1wenA19 LEU 49 HD23 -0.27 0.04 -0.02 -0.04 0.89 0.59 1wenA19 THR 50 H 0.03 0.26 -0.04 -0.55 8.28 7.98 1wenA19 THR 50 HA 0.08 0.03 0.32 -0.75 4.39 4.06 1wenA19 THR 50 HB 0.03 0.01 0.04 -0.04 4.32 4.36 1wenA19 THR 50 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 1wenA19 THR 51 H 0.04 0.15 -0.26 -0.55 8.28 7.67 1wenA19 THR 51 HA 0.17 0.11 0.60 -0.75 4.39 4.51 1wenA19 THR 51 HB 0.03 0.01 -0.09 -0.04 4.32 4.24 1wenA19 THR 51 HG23 0.05 -0.03 0.02 -0.04 1.22 1.21 1wenA19 LYS 52 H 0.23 0.10 0.04 -0.55 8.42 8.24 1wenA19 LYS 52 HA 0.08 0.04 0.26 -0.75 4.32 3.95 1wenA19 LYS 52 HB2 0.14 -0.03 0.10 -0.04 1.87 2.04 1wenA19 LYS 52 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.74 1wenA19 LYS 52 HG2 0.00 0.09 -0.18 -0.04 1.46 1.33 1wenA19 LYS 52 HG3 0.20 -0.01 -0.00 -0.04 1.46 1.61 1wenA19 LYS 52 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1wenA19 LYS 52 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1wenA19 LYS 52 HE2 0.06 -0.04 0.02 -0.04 2.99 2.98 1wenA19 LYS 52 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1wenA19 PRO 53 HA -0.07 0.04 0.50 -0.51 4.44 4.40 1wenA19 PRO 53 HB2 -0.01 0.17 -0.04 -0.04 2.28 2.36 1wenA19 PRO 53 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 1wenA19 PRO 53 HG2 -0.36 0.01 0.01 -0.04 2.03 1.65 1wenA19 PRO 53 HG3 -1.13 -0.03 -0.03 -0.04 2.03 0.79 1wenA19 PRO 53 HD2 -0.35 0.03 0.09 -0.04 3.68 3.41 1wenA19 PRO 53 HD3 -0.76 0.11 0.03 -0.04 3.65 2.98 1wenA19 ARG 54 H -0.02 0.12 0.22 -0.55 8.46 8.23 1wenA19 ARG 54 HA -0.02 0.08 0.41 -0.75 4.34 4.06 1wenA19 ARG 54 HB2 -0.01 0.06 0.12 -0.04 1.90 2.04 1wenA19 ARG 54 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.74 1wenA19 ARG 54 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1wenA19 ARG 54 HG3 -0.01 -0.15 0.13 -0.04 1.67 1.59 1wenA19 ARG 54 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 1wenA19 ARG 54 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1wenA19 GLY 55 H -0.02 0.10 0.10 -0.55 8.43 8.08 1wenA19 GLY 55 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.87 1wenA19 GLY 55 HA3 -0.01 0.04 0.50 -0.51 4.01 4.03 1wenA19 LYS 56 H -0.03 0.35 0.30 -0.55 8.42 8.49 1wenA19 LYS 56 HA -0.11 0.19 0.72 -0.75 4.32 4.36 1wenA19 LYS 56 HB2 -0.13 -0.01 -0.02 -0.04 1.87 1.66 1wenA19 LYS 56 HB3 -0.44 -0.12 0.07 -0.04 1.79 1.27 1wenA19 LYS 56 HG2 -0.08 0.23 -0.14 -0.04 1.46 1.43 1wenA19 LYS 56 HG3 -0.04 -0.06 -0.28 -0.04 1.46 1.04 1wenA19 LYS 56 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1wenA19 LYS 56 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1wenA19 LYS 56 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1wenA19 LYS 56 HE3 -0.17 -0.02 0.04 -0.04 2.99 2.80 1wenA19 TRP 57 H -0.39 0.16 0.08 -0.55 7.97 7.28 1wenA19 TRP 57 HA -0.28 0.09 0.52 -0.75 4.62 4.19 1wenA19 TRP 57 HB2 -0.21 0.25 -0.20 -0.04 3.23 3.02 1wenA19 TRP 57 HB3 -0.25 -0.03 -0.10 -0.04 3.23 2.80 1wenA19 TRP 57 HD1 -0.16 0.08 0.02 -0.04 7.22 7.11 1wenA19 TRP 57 HE1 -0.18 0.13 -0.09 -0.04 10.20 10.02 1wenA19 TRP 57 HE3 -0.22 0.01 -0.29 -0.04 7.59 7.05 1wenA19 TRP 57 HZ2 -0.27 0.09 -0.10 -0.04 7.44 7.12 1wenA19 TRP 57 HZ3 -0.15 -0.07 -0.19 -0.04 7.13 6.68 1wenA19 TRP 57 HH2 -0.64 -0.05 -0.10 -0.04 7.19 6.36 1wenA19 PHE 58 H -0.67 0.28 0.07 -0.55 8.34 7.46 1wenA19 PHE 58 HA -0.49 0.02 1.04 -0.75 4.62 4.43 1wenA19 PHE 58 HB2 -0.39 0.07 0.19 -0.04 3.15 2.99 1wenA19 PHE 58 HB3 -0.33 -0.02 0.06 -0.04 3.06 2.73 1wenA19 PHE 58 HD2 -0.17 -0.02 0.02 -0.04 7.28 7.07 1wenA19 PHE 58 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.26 1wenA19 PHE 58 HZ -0.05 0.06 -0.04 -0.04 7.32 7.24 1wenA19 CYS 59 H -0.85 0.09 0.12 -0.55 8.50 7.31 1wenA19 CYS 59 HA -1.81 0.18 0.29 -0.75 4.58 2.48 1wenA19 CYS 59 HB2 -1.54 0.11 0.10 -0.04 2.97 1.59 1wenA19 CYS 59 HB3 -0.46 0.03 0.12 -0.04 2.97 2.62 1wenA19 PRO 60 HA -0.22 0.17 0.39 -0.51 4.44 4.27 1wenA19 PRO 60 HB2 -0.07 0.08 0.06 -0.04 2.28 2.31 1wenA19 PRO 60 HB3 -0.10 0.10 0.12 -0.04 2.02 2.10 1wenA19 PRO 60 HG2 -0.15 0.01 -0.00 -0.04 2.03 1.85 1wenA19 PRO 60 HG3 -0.05 0.12 0.05 -0.04 2.03 2.10 1wenA19 PRO 60 HD2 -0.86 -0.00 0.18 -0.04 3.68 2.96 1wenA19 PRO 60 HD3 -0.27 0.22 0.15 -0.04 3.65 3.72 1wenA19 ARG 61 H -0.28 -0.09 -0.68 -0.55 8.46 6.86 1wenA19 ARG 61 HA -0.02 0.30 0.73 -0.75 4.34 4.60 1wenA19 ARG 61 HB2 0.12 -0.12 -0.01 -0.04 1.90 1.85 1wenA19 ARG 61 HB3 0.09 0.08 0.04 -0.04 1.80 1.97 1wenA19 ARG 61 HG2 0.09 -0.07 -0.16 -0.04 1.67 1.49 1wenA19 ARG 61 HG3 0.38 -0.01 -0.01 -0.04 1.67 1.99 1wenA19 ARG 61 HD2 0.06 0.10 -0.00 -0.04 3.22 3.33 1wenA19 ARG 61 HD3 0.11 0.00 -0.01 -0.04 3.22 3.28 1wenA19 CYS 62 H -0.17 0.14 -0.21 -0.55 8.50 7.70 1wenA19 CYS 62 HA -0.06 0.26 0.82 -0.75 4.58 4.85 1wenA19 CYS 62 HB2 -0.11 -0.03 0.07 -0.04 2.97 2.87 1wenA19 CYS 62 HB3 -0.07 0.04 0.01 -0.04 2.97 2.91 1wenA19 SER 63 H -0.20 0.49 0.01 -0.55 8.46 8.22 1wenA19 SER 63 HA -0.20 0.13 0.54 -0.75 4.49 4.20 1wenA19 SER 63 HB2 -0.22 0.29 0.12 -0.04 3.95 4.10 1wenA19 SER 63 HB3 -0.16 -0.03 0.23 -0.04 3.93 3.94 1wenA19 GLN 64 H -0.10 0.19 -1.32 -0.55 8.47 6.70 1wenA19 GLN 64 HA -0.07 0.10 0.40 -0.75 4.36 4.03 1wenA19 GLN 64 HB2 -0.06 0.02 -0.17 -0.04 2.15 1.90 1wenA19 GLN 64 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 1wenA19 GLN 64 HG2 -0.02 0.02 0.05 -0.04 2.40 2.41 1wenA19 GLN 64 HG3 -0.03 0.10 -0.08 -0.04 2.39 2.33 1wenA19 GLN 64 HE21 -0.02 0.29 0.10 -0.04 6.97 7.30 1wenA19 GLN 64 HE22 -0.02 -0.09 0.03 -0.04 7.69 7.56 1wenA19 GLU 65 H -0.09 0.41 -0.82 -0.55 8.60 7.55 1wenA19 GLU 65 HA -0.06 0.14 0.42 -0.75 4.29 4.04 1wenA19 GLU 65 HB2 -0.09 -0.01 0.05 -0.04 2.09 2.00 1wenA19 GLU 65 HB3 -0.07 0.02 -0.06 -0.04 1.99 1.85 1wenA19 GLU 65 HG2 -0.11 -0.01 -0.11 -0.04 2.34 2.07 1wenA19 GLU 65 HG3 -0.12 -0.02 -0.02 -0.04 2.34 2.14 1wenA19 SER 66 H -0.06 0.14 -0.01 -0.55 8.46 7.98 1wenA19 SER 66 HA -0.04 0.03 0.34 -0.75 4.49 4.07 1wenA19 SER 66 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 1wenA19 SER 66 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 1wenA19 GLY 67 H -0.04 0.06 -0.62 -0.55 8.43 7.29 1wenA19 GLY 67 HA2 -0.02 0.17 0.60 -0.51 4.01 4.25 1wenA19 GLY 67 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.73 1wenA19 PRO 68 HA -0.02 0.17 0.43 -0.51 4.44 4.51 1wenA19 PRO 68 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.23 1wenA19 PRO 68 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1wenA19 PRO 68 HG2 -0.01 -0.04 -0.03 -0.04 2.03 1.91 1wenA19 PRO 68 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1wenA19 PRO 68 HD2 -0.02 0.05 0.15 -0.04 3.68 3.82 1wenA19 PRO 68 HD3 -0.03 0.32 0.02 -0.04 3.65 3.93 1wenA19 SER 69 H -0.01 -0.03 -0.79 -0.55 8.46 7.08 1wenA19 SER 69 HA -0.00 -0.04 0.29 -0.75 4.49 3.98 1wenA19 SER 69 HB2 -0.00 0.03 0.03 -0.04 3.95 3.96 1wenA19 SER 69 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 1wenA19 SER 70 H 0.00 0.08 0.10 -0.55 8.46 8.10 1wenA19 SER 70 HA 0.01 0.25 0.75 -0.75 4.49 4.75 1wenA19 SER 70 HB2 0.01 0.04 0.13 -0.04 3.95 4.08 1wenA19 SER 70 HB3 0.01 -0.04 0.20 -0.04 3.93 4.05 1wenA19 GLY 71 H 0.01 0.29 -0.72 -0.55 8.43 7.47 1wenA19 GLY 71 HA2 0.02 0.06 0.11 -0.51 4.01 3.69 1wenA19 GLY 71 HA3 0.02 0.24 0.67 -0.51 4.01 4.43