============================================================================= 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 -3.732 8.804 -4.327 -99.200 -91.000 HIS 22 0.900 -5.573 8.220 6.161 -99.200 -91.000 TYR 26 0.840 5.896 7.648 0.747 -99.200 -91.000 TRP 41 1.040 -2.660 4.805 -7.382 -99.200 -91.000 TRP6 41 1.020 -0.600 4.453 -8.477 -99.200 -91.000 PHE 42 1.000 -3.132 0.016 -1.106 -99.200 -91.000 HIS 43 0.900 2.963 5.402 0.206 -99.200 -91.000 PHE 44 1.000 6.972 -1.326 -4.825 -99.200 -91.000 TRP 57 1.040 0.332 -5.957 -4.459 -99.200 -91.000 TRP6 57 1.020 -0.620 -3.920 -3.743 -99.200 -91.000 PHE 58 1.000 -5.902 -9.875 -6.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wenA11 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 1wenA11 GLY 1 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.64 1wenA11 SER 2 H -0.00 0.20 0.12 -0.55 8.46 8.23 1wenA11 SER 2 HA -0.01 0.15 0.69 -0.75 4.49 4.56 1wenA11 SER 2 HB2 -0.01 -0.04 -0.04 -0.04 3.95 3.83 1wenA11 SER 2 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 1wenA11 SER 3 H -0.01 0.22 0.05 -0.55 8.46 8.17 1wenA11 SER 3 HA -0.02 0.12 0.91 -0.75 4.49 4.76 1wenA11 SER 3 HB2 -0.01 0.02 -0.13 -0.04 3.95 3.79 1wenA11 SER 3 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.97 1wenA11 GLY 4 H -0.02 0.13 0.06 -0.55 8.43 8.06 1wenA11 GLY 4 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 1wenA11 GLY 4 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 1wenA11 SER 5 H -0.01 0.10 0.14 -0.55 8.46 8.14 1wenA11 SER 5 HA -0.01 0.16 0.70 -0.75 4.49 4.59 1wenA11 SER 5 HB2 -0.01 -0.03 0.23 -0.04 3.95 4.10 1wenA11 SER 5 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1wenA11 SER 6 H -0.01 0.34 0.10 -0.55 8.46 8.34 1wenA11 SER 6 HA -0.00 0.13 0.91 -0.75 4.49 4.78 1wenA11 SER 6 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 1wenA11 SER 6 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1wenA11 GLY 7 H -0.01 0.16 -0.06 -0.55 8.43 7.97 1wenA11 GLY 7 HA2 -0.01 0.23 0.89 -0.51 4.01 4.62 1wenA11 GLY 7 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 1wenA11 ASP 8 H -0.01 0.14 0.13 -0.55 8.40 8.11 1wenA11 ASP 8 HA -0.03 0.16 0.87 -0.75 4.63 4.88 1wenA11 ASP 8 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.78 1wenA11 ASP 8 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.68 1wenA11 MET 9 H -0.04 0.21 0.19 -0.55 8.47 8.29 1wenA11 MET 9 HA -0.01 0.25 0.94 -0.75 4.52 4.95 1wenA11 MET 9 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.19 1wenA11 MET 9 HB3 -0.00 0.03 0.07 -0.04 2.03 2.09 1wenA11 MET 9 HG2 -0.00 0.06 -0.07 -0.04 2.63 2.57 1wenA11 MET 9 HG3 -0.00 -0.05 -0.33 -0.04 2.56 2.14 1wenA11 MET 9 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1wenA11 PRO 10 HA -0.02 0.11 0.37 -0.51 4.44 4.39 1wenA11 PRO 10 HB2 -0.01 0.02 0.11 -0.04 2.28 2.35 1wenA11 PRO 10 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1wenA11 PRO 10 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 1wenA11 PRO 10 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1wenA11 PRO 10 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1wenA11 PRO 10 HD3 -0.01 0.18 0.20 -0.04 3.65 3.97 1wenA11 VAL 11 H -0.02 -0.05 -1.21 -0.55 8.24 6.41 1wenA11 VAL 11 HA -0.01 -0.05 0.28 -0.75 4.13 3.60 1wenA11 VAL 11 HB -0.02 0.01 -0.06 -0.04 2.12 2.02 1wenA11 VAL 11 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1wenA11 VAL 11 HG23 -0.08 0.06 -0.03 -0.04 0.95 0.86 1wenA11 ASP 12 H -0.01 0.11 0.20 -0.55 8.40 8.15 1wenA11 ASP 12 HA -0.02 0.24 0.84 -0.75 4.63 4.93 1wenA11 ASP 12 HB2 -0.02 -0.05 0.06 -0.04 2.71 2.66 1wenA11 ASP 12 HB3 -0.02 -0.19 0.11 -0.04 2.70 2.56 1wenA11 PRO 13 HA -0.01 0.14 0.39 -0.51 4.44 4.44 1wenA11 PRO 13 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 1wenA11 PRO 13 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1wenA11 PRO 13 HG2 -0.02 0.01 0.05 -0.04 2.03 2.04 1wenA11 PRO 13 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1wenA11 PRO 13 HD2 -0.02 0.08 0.25 -0.04 3.68 3.96 1wenA11 PRO 13 HD3 -0.02 0.18 0.19 -0.04 3.65 3.96 1wenA11 ASN 14 H -0.02 -0.00 -0.29 -0.55 8.53 7.67 1wenA11 ASN 14 HA -0.02 0.05 0.34 -0.75 4.76 4.36 1wenA11 ASN 14 HB2 -0.02 -0.08 0.06 -0.04 2.88 2.80 1wenA11 ASN 14 HB3 -0.02 0.02 -0.07 -0.04 2.79 2.69 1wenA11 ASN 14 HD21 -0.02 -0.08 0.05 -0.04 7.03 6.95 1wenA11 ASN 14 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1wenA11 GLU 15 H -0.03 -0.02 -0.21 -0.55 8.60 7.79 1wenA11 GLU 15 HA -0.05 0.01 0.31 -0.75 4.29 3.81 1wenA11 GLU 15 HB2 -0.04 0.06 0.03 -0.04 2.09 2.09 1wenA11 GLU 15 HB3 -0.07 0.05 0.04 -0.04 1.99 1.96 1wenA11 GLU 15 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.24 1wenA11 GLU 15 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 1wenA11 PRO 16 HA -0.15 0.09 0.47 -0.51 4.44 4.34 1wenA11 PRO 16 HB2 -0.37 0.08 -0.05 -0.04 2.28 1.90 1wenA11 PRO 16 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 1wenA11 PRO 16 HG2 -0.19 -0.03 0.11 -0.04 2.03 1.87 1wenA11 PRO 16 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1wenA11 PRO 16 HD2 -0.09 -0.00 0.21 -0.04 3.68 3.76 1wenA11 PRO 16 HD3 -0.06 0.13 0.18 -0.04 3.65 3.86 1wenA11 THR 17 H -0.18 0.13 0.13 -0.55 8.28 7.82 1wenA11 THR 17 HA -0.26 0.25 0.46 -0.75 4.39 4.09 1wenA11 THR 17 HB 0.05 -0.17 -0.27 -0.04 4.32 3.88 1wenA11 THR 17 HG23 -0.00 0.03 -0.45 -0.04 1.22 0.76 1wenA11 TYR 18 H -0.09 0.36 0.17 -0.55 8.29 8.18 1wenA11 TYR 18 HA -0.04 0.21 0.91 -0.75 4.56 4.88 1wenA11 TYR 18 HB2 -0.12 -0.18 0.06 -0.04 3.06 2.78 1wenA11 TYR 18 HB3 -0.05 0.01 -0.03 -0.04 2.98 2.87 1wenA11 TYR 18 HD2 -0.13 -0.03 -0.07 -0.04 7.15 6.87 1wenA11 TYR 18 HE2 -0.20 -0.04 -0.06 -0.04 6.85 6.50 1wenA11 CYS 19 H -0.00 0.09 0.11 -0.55 8.50 8.15 1wenA11 CYS 19 HA -0.27 0.12 0.47 -0.75 4.58 4.15 1wenA11 CYS 19 HB2 -0.21 0.01 0.15 -0.04 2.97 2.88 1wenA11 CYS 19 HB3 0.26 -0.01 0.05 -0.04 2.97 3.23 1wenA11 LEU 20 H 0.13 0.08 0.22 -0.55 8.37 8.25 1wenA11 LEU 20 HA -0.15 0.20 0.48 -0.75 4.35 4.13 1wenA11 LEU 20 HB2 0.11 -0.04 0.12 -0.04 1.64 1.79 1wenA11 LEU 20 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 1wenA11 LEU 20 HG 0.16 0.05 0.07 -0.04 1.64 1.88 1wenA11 LEU 20 HD13 0.42 -0.02 0.08 -0.04 0.93 1.37 1wenA11 LEU 20 HD23 0.11 0.02 0.01 -0.04 0.89 0.98 1wenA11 CYS 21 H 0.10 -0.03 -0.16 -0.55 8.50 7.86 1wenA11 CYS 21 HA 0.07 0.12 0.32 -0.75 4.58 4.34 1wenA11 CYS 21 HB2 0.11 0.08 0.04 -0.04 2.97 3.15 1wenA11 CYS 21 HB3 0.13 -0.03 0.06 -0.04 2.97 3.09 1wenA11 HIS 22 H -0.11 0.20 -1.20 -0.55 8.41 6.76 1wenA11 HIS 22 HA 0.04 0.10 0.13 -0.75 4.63 4.15 1wenA11 HIS 22 HB2 0.04 0.21 0.00 -0.04 3.26 3.47 1wenA11 HIS 22 HB3 0.02 -0.04 0.15 -0.04 3.20 3.28 1wenA11 HIS 22 HD2 0.04 -0.05 -0.10 -0.04 6.97 6.82 1wenA11 HIS 22 HE1 0.03 -0.05 0.00 -0.04 7.75 7.69 1wenA11 GLN 23 H 0.16 -0.02 -0.13 -0.55 8.47 7.93 1wenA11 GLN 23 HA 0.11 0.29 0.80 -0.75 4.36 4.81 1wenA11 GLN 23 HB2 0.37 -0.17 -0.11 -0.04 2.15 2.19 1wenA11 GLN 23 HB3 0.35 0.10 -0.04 -0.04 2.02 2.40 1wenA11 GLN 23 HG2 0.12 0.20 -0.50 -0.04 2.40 2.18 1wenA11 GLN 23 HG3 0.13 -0.08 -0.17 -0.04 2.39 2.23 1wenA11 GLN 23 HE21 -0.26 -0.05 -0.08 -0.04 6.97 6.54 1wenA11 GLN 23 HE22 -0.20 0.01 -0.07 -0.04 7.69 7.38 1wenA11 VAL 24 H 0.13 0.12 -0.00 -0.55 8.24 7.94 1wenA11 VAL 24 HA -0.09 0.33 0.66 -0.75 4.13 4.27 1wenA11 VAL 24 HB -0.04 -0.06 0.04 -0.04 2.12 2.02 1wenA11 VAL 24 HG13 -0.03 0.05 -0.30 -0.04 0.97 0.65 1wenA11 VAL 24 HG23 0.07 0.00 -0.12 -0.04 0.95 0.86 1wenA11 SER 25 H -0.02 0.18 0.09 -0.55 8.46 8.17 1wenA11 SER 25 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 1wenA11 SER 25 HB2 -0.11 0.02 0.01 -0.04 3.95 3.83 1wenA11 SER 25 HB3 -0.07 0.05 0.12 -0.04 3.93 3.98 1wenA11 TYR 26 H -0.01 0.18 0.09 -0.55 8.29 8.00 1wenA11 TYR 26 HA 0.02 0.01 0.45 -0.75 4.56 4.29 1wenA11 TYR 26 HB2 -0.02 -0.05 0.05 -0.04 3.06 3.00 1wenA11 TYR 26 HB3 0.01 0.17 -0.42 -0.04 2.98 2.70 1wenA11 TYR 26 HD2 -0.04 0.12 -0.41 -0.04 7.15 6.78 1wenA11 TYR 26 HE2 -0.33 -0.06 -0.09 -0.04 6.85 6.33 1wenA11 GLY 27 H 0.16 0.11 0.09 -0.55 8.43 8.24 1wenA11 GLY 27 HA2 0.06 0.05 0.32 -0.51 4.01 3.94 1wenA11 GLY 27 HA3 0.16 0.03 0.47 -0.51 4.01 4.17 1wenA11 GLU 28 H -0.08 0.06 0.22 -0.55 8.60 8.26 1wenA11 GLU 28 HA -0.25 0.15 0.71 -0.75 4.29 4.14 1wenA11 GLU 28 HB2 -0.88 -0.11 0.19 -0.04 2.09 1.24 1wenA11 GLU 28 HB3 -2.01 0.09 0.03 -0.04 1.99 0.06 1wenA11 GLU 28 HG2 -0.27 -0.08 0.04 -0.04 2.34 1.99 1wenA11 GLU 28 HG3 -0.54 0.06 0.03 -0.04 2.34 1.86 1wenA11 MET 29 H 0.01 0.24 0.25 -0.55 8.47 8.43 1wenA11 MET 29 HA 0.29 0.23 1.01 -0.75 4.52 5.29 1wenA11 MET 29 HB2 0.27 -0.01 -0.01 -0.04 2.15 2.36 1wenA11 MET 29 HB3 0.48 -0.01 0.13 -0.04 2.03 2.59 1wenA11 MET 29 HG2 -0.07 0.04 -0.15 -0.04 2.63 2.41 1wenA11 MET 29 HG3 0.02 0.05 -0.56 -0.04 2.56 2.03 1wenA11 MET 29 HE3 -0.21 -0.00 -0.24 -0.04 2.10 1.61 1wenA11 ILE 30 H 0.09 0.20 0.27 -0.55 8.25 8.27 1wenA11 ILE 30 HA -0.12 0.23 0.80 -0.75 4.18 4.34 1wenA11 ILE 30 HB -0.41 0.05 0.02 -0.04 1.89 1.51 1wenA11 ILE 30 HG12 -0.47 -0.02 -0.53 -0.04 1.49 0.42 1wenA11 ILE 30 HG13 -2.53 0.04 -0.21 -0.04 1.21 -1.53 1wenA11 ILE 30 HG23 -0.46 0.03 -0.31 -0.04 0.93 0.15 1wenA11 ILE 30 HD13 -0.55 -0.06 -0.08 -0.04 0.88 0.16 1wenA11 GLY 31 H -0.34 0.20 0.06 -0.55 8.43 7.80 1wenA11 GLY 31 HA2 -0.87 0.35 0.89 -0.51 4.01 3.88 1wenA11 GLY 31 HA3 -0.73 0.09 0.32 -0.51 4.01 3.18 1wenA11 CYS 32 H 0.05 0.02 -0.09 -0.55 8.50 7.93 1wenA11 CYS 32 HA 0.19 0.12 0.44 -0.75 4.58 4.57 1wenA11 CYS 32 HB2 0.21 -0.12 0.16 -0.04 2.97 3.18 1wenA11 CYS 32 HB3 0.05 0.18 0.10 -0.04 2.97 3.25 1wenA11 ASP 33 H -0.13 0.36 0.35 -0.55 8.40 8.43 1wenA11 ASP 33 HA -0.07 0.20 0.51 -0.75 4.63 4.51 1wenA11 ASP 33 HB2 -0.23 -0.06 0.18 -0.04 2.71 2.56 1wenA11 ASP 33 HB3 -0.42 -0.09 0.09 -0.04 2.70 2.23 1wenA11 ASN 34 H 0.08 -0.09 -0.05 -0.55 8.53 7.92 1wenA11 ASN 34 HA 0.10 0.12 0.39 -0.75 4.76 4.61 1wenA11 ASN 34 HB2 0.13 -0.04 0.14 -0.04 2.88 3.06 1wenA11 ASN 34 HB3 0.04 -0.11 0.08 -0.04 2.79 2.76 1wenA11 ASN 34 HD21 -0.00 -0.08 -0.01 -0.04 7.03 6.89 1wenA11 ASN 34 HD22 -0.02 0.14 -0.02 -0.04 7.74 7.79 1wenA11 PRO 35 HA 0.01 0.19 0.40 -0.51 4.44 4.52 1wenA11 PRO 35 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1wenA11 PRO 35 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1wenA11 PRO 35 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1wenA11 PRO 35 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1wenA11 PRO 35 HD2 0.03 -0.01 0.23 -0.04 3.68 3.89 1wenA11 PRO 35 HD3 0.04 0.25 0.22 -0.04 3.65 4.12 1wenA11 ASP 36 H 0.01 -0.01 -0.27 -0.55 8.40 7.58 1wenA11 ASP 36 HA 0.01 0.17 0.48 -0.75 4.63 4.53 1wenA11 ASP 36 HB2 0.00 0.00 0.03 -0.04 2.71 2.70 1wenA11 ASP 36 HB3 0.00 -0.06 -0.03 -0.04 2.70 2.57 1wenA11 CYS 37 H 0.02 -0.03 -0.33 -0.55 8.50 7.61 1wenA11 CYS 37 HA 0.05 -0.10 0.29 -0.75 4.58 4.05 1wenA11 CYS 37 HB2 0.04 -0.06 0.07 -0.04 2.97 2.98 1wenA11 CYS 37 HB3 0.04 0.23 -0.01 -0.04 2.97 3.18 1wenA11 SER 38 H 0.05 0.01 0.18 -0.55 8.46 8.15 1wenA11 SER 38 HA 0.05 0.20 0.45 -0.75 4.49 4.43 1wenA11 SER 38 HB2 0.06 -0.13 0.15 -0.04 3.95 3.99 1wenA11 SER 38 HB3 0.06 0.04 0.02 -0.04 3.93 4.01 1wenA11 ILE 39 H 0.07 -0.09 -0.07 -0.55 8.25 7.61 1wenA11 ILE 39 HA 0.09 0.21 0.52 -0.75 4.18 4.24 1wenA11 ILE 39 HB -0.02 -0.25 0.13 -0.04 1.89 1.71 1wenA11 ILE 39 HG12 0.07 0.15 0.04 -0.04 1.49 1.70 1wenA11 ILE 39 HG13 0.06 -0.10 0.03 -0.04 1.21 1.15 1wenA11 ILE 39 HG23 -0.22 0.02 -0.14 -0.04 0.93 0.55 1wenA11 ILE 39 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.82 1wenA11 GLU 40 H 0.11 -0.08 -0.05 -0.55 8.60 8.04 1wenA11 GLU 40 HA 0.12 -0.19 0.33 -0.75 4.29 3.79 1wenA11 GLU 40 HB2 -0.03 0.17 -0.25 -0.04 2.09 1.95 1wenA11 GLU 40 HB3 -0.12 0.28 -0.00 -0.04 1.99 2.10 1wenA11 GLU 40 HG2 -0.53 -0.10 0.17 -0.04 2.34 1.84 1wenA11 GLU 40 HG3 -0.15 -0.15 0.03 -0.04 2.34 2.03 1wenA11 TRP 41 H -0.18 -0.00 -0.19 -0.55 7.97 7.05 1wenA11 TRP 41 HA 0.01 0.42 0.66 -0.75 4.62 4.96 1wenA11 TRP 41 HB2 -0.42 0.00 -0.23 -0.04 3.23 2.55 1wenA11 TRP 41 HB3 -0.24 -0.10 -0.07 -0.04 3.23 2.79 1wenA11 TRP 41 HD1 -0.47 0.22 -0.12 -0.04 7.22 6.81 1wenA11 TRP 41 HE1 -0.19 -0.04 0.02 -0.04 10.20 9.94 1wenA11 TRP 41 HE3 -0.09 -0.13 0.04 -0.04 7.59 7.37 1wenA11 TRP 41 HZ2 -0.06 -0.01 -0.03 -0.04 7.44 7.29 1wenA11 TRP 41 HZ3 -0.04 -0.06 -0.27 -0.04 7.13 6.73 1wenA11 TRP 41 HH2 -0.04 -0.03 -0.09 -0.04 7.19 7.00 1wenA11 PHE 42 H 0.31 0.32 0.25 -0.55 8.34 8.66 1wenA11 PHE 42 HA -0.04 0.09 0.77 -0.75 4.62 4.68 1wenA11 PHE 42 HB2 0.14 0.03 -0.09 -0.04 3.15 3.20 1wenA11 PHE 42 HB3 0.15 -0.02 0.10 -0.04 3.06 3.25 1wenA11 PHE 42 HD2 0.26 -0.01 -0.14 -0.04 7.28 7.35 1wenA11 PHE 42 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.42 1wenA11 PHE 42 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.31 1wenA11 HIS 43 H 0.18 0.08 0.18 -0.55 8.41 8.30 1wenA11 HIS 43 HA 0.09 0.45 1.00 -0.75 4.63 5.41 1wenA11 HIS 43 HB2 0.09 -0.13 0.15 -0.04 3.26 3.34 1wenA11 HIS 43 HB3 -0.04 0.05 0.09 -0.04 3.20 3.26 1wenA11 HIS 43 HD2 -0.84 0.38 0.00 -0.04 6.97 6.47 1wenA11 HIS 43 HE1 0.04 -0.06 -0.14 -0.04 7.75 7.55 1wenA11 PHE 44 H 0.49 0.80 0.28 -0.55 8.34 9.36 1wenA11 PHE 44 HA -0.07 0.08 0.24 -0.75 4.62 4.12 1wenA11 PHE 44 HB2 0.01 -0.08 0.20 -0.04 3.15 3.24 1wenA11 PHE 44 HB3 -0.01 0.23 -0.02 -0.04 3.06 3.22 1wenA11 PHE 44 HD2 -0.07 0.24 -0.27 -0.04 7.28 7.14 1wenA11 PHE 44 HE2 -0.12 -0.00 -0.59 -0.04 7.38 6.63 1wenA11 PHE 44 HZ -0.14 0.02 -0.11 -0.04 7.32 7.04 1wenA11 ALA 45 H 0.25 0.15 -0.08 -0.55 8.40 8.16 1wenA11 ALA 45 HA 0.13 0.08 0.32 -0.75 4.34 4.12 1wenA11 ALA 45 HB3 0.14 0.02 0.04 -0.04 1.41 1.58 1wenA11 CYS 46 H 0.22 0.04 -0.52 -0.55 8.50 7.70 1wenA11 CYS 46 HA 0.15 0.11 0.51 -0.75 4.58 4.60 1wenA11 CYS 46 HB2 0.30 0.00 0.22 -0.04 2.97 3.46 1wenA11 CYS 46 HB3 0.24 -0.04 0.06 -0.04 2.97 3.19 1wenA11 VAL 47 H 0.14 0.61 -0.07 -0.55 8.24 8.37 1wenA11 VAL 47 HA 0.12 0.13 0.73 -0.75 4.13 4.36 1wenA11 VAL 47 HB 0.29 -0.01 0.09 -0.04 2.12 2.46 1wenA11 VAL 47 HG13 0.28 -0.03 -0.10 -0.04 0.97 1.07 1wenA11 VAL 47 HG23 -0.23 0.03 -0.22 -0.04 0.95 0.49 1wenA11 GLY 48 H 0.08 0.20 -0.73 -0.55 8.43 7.44 1wenA11 GLY 48 HA2 0.06 -0.01 0.26 -0.51 4.01 3.81 1wenA11 GLY 48 HA3 0.05 -0.02 0.30 -0.51 4.01 3.83 1wenA11 LEU 49 H 0.04 0.30 -0.30 -0.55 8.37 7.86 1wenA11 LEU 49 HA -0.08 0.18 0.95 -0.75 4.35 4.65 1wenA11 LEU 49 HB2 -0.47 -0.15 -0.00 -0.04 1.64 0.98 1wenA11 LEU 49 HB3 -0.65 0.06 -0.05 -0.04 1.64 0.95 1wenA11 LEU 49 HG -0.25 0.27 -0.22 -0.04 1.64 1.39 1wenA11 LEU 49 HD13 -1.32 -0.05 -0.13 -0.04 0.93 -0.61 1wenA11 LEU 49 HD23 -0.27 0.03 0.04 -0.04 0.89 0.65 1wenA11 THR 50 H 0.02 0.24 -0.00 -0.55 8.28 7.99 1wenA11 THR 50 HA 0.08 0.03 0.33 -0.75 4.39 4.08 1wenA11 THR 50 HB 0.04 0.01 -0.01 -0.04 4.32 4.33 1wenA11 THR 50 HG23 0.03 0.01 -0.01 -0.04 1.22 1.22 1wenA11 THR 51 H 0.05 0.12 -0.24 -0.55 8.28 7.66 1wenA11 THR 51 HA 0.17 0.16 0.61 -0.75 4.39 4.57 1wenA11 THR 51 HB 0.05 0.05 -0.21 -0.04 4.32 4.17 1wenA11 THR 51 HG23 0.02 0.00 -0.21 -0.04 1.22 1.00 1wenA11 LYS 52 H 0.14 0.11 0.07 -0.55 8.42 8.19 1wenA11 LYS 52 HA 0.16 0.10 0.42 -0.75 4.32 4.25 1wenA11 LYS 52 HB2 0.13 -0.04 0.11 -0.04 1.87 2.03 1wenA11 LYS 52 HB3 0.06 -0.02 0.08 -0.04 1.79 1.86 1wenA11 LYS 52 HG2 0.02 0.16 -0.15 -0.04 1.46 1.45 1wenA11 LYS 52 HG3 0.21 -0.01 0.00 -0.04 1.46 1.62 1wenA11 LYS 52 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1wenA11 LYS 52 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1wenA11 LYS 52 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1wenA11 LYS 52 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1wenA11 PRO 53 HA -0.04 0.00 0.40 -0.51 4.44 4.29 1wenA11 PRO 53 HB2 -0.02 0.14 -0.13 -0.04 2.28 2.22 1wenA11 PRO 53 HB3 -0.08 0.01 0.07 -0.04 2.02 1.98 1wenA11 PRO 53 HG2 -0.29 0.00 -0.03 -0.04 2.03 1.67 1wenA11 PRO 53 HG3 -0.64 -0.01 -0.01 -0.04 2.03 1.34 1wenA11 PRO 53 HD2 -0.28 0.02 0.16 -0.04 3.68 3.53 1wenA11 PRO 53 HD3 -0.46 0.29 0.24 -0.04 3.65 3.67 1wenA11 ARG 54 H -0.01 0.08 0.16 -0.55 8.46 8.13 1wenA11 ARG 54 HA -0.02 0.14 0.62 -0.75 4.34 4.33 1wenA11 ARG 54 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 1wenA11 ARG 54 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.77 1wenA11 ARG 54 HG2 -0.01 0.01 0.09 -0.04 1.67 1.72 1wenA11 ARG 54 HG3 -0.00 0.00 0.02 -0.04 1.67 1.65 1wenA11 ARG 54 HD2 -0.01 0.07 -0.21 -0.04 3.22 3.03 1wenA11 ARG 54 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1wenA11 GLY 55 H -0.02 0.12 0.13 -0.55 8.43 8.12 1wenA11 GLY 55 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 1wenA11 GLY 55 HA3 -0.03 0.06 0.66 -0.51 4.01 4.19 1wenA11 LYS 56 H -0.07 0.17 0.20 -0.55 8.42 8.17 1wenA11 LYS 56 HA -0.13 0.24 0.89 -0.75 4.32 4.57 1wenA11 LYS 56 HB2 -0.26 0.00 0.02 -0.04 1.87 1.59 1wenA11 LYS 56 HB3 -0.50 -0.09 0.06 -0.04 1.79 1.22 1wenA11 LYS 56 HG2 -0.11 0.10 -0.08 -0.04 1.46 1.34 1wenA11 LYS 56 HG3 -0.07 -0.07 -0.17 -0.04 1.46 1.11 1wenA11 LYS 56 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1wenA11 LYS 56 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 1wenA11 LYS 56 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1wenA11 LYS 56 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 1wenA11 TRP 57 H -0.27 0.17 0.11 -0.55 7.97 7.43 1wenA11 TRP 57 HA -0.32 0.17 0.69 -0.75 4.62 4.40 1wenA11 TRP 57 HB2 -0.22 0.18 -0.28 -0.04 3.23 2.87 1wenA11 TRP 57 HB3 -0.24 -0.03 -0.07 -0.04 3.23 2.85 1wenA11 TRP 57 HD1 -0.17 0.08 -0.03 -0.04 7.22 7.06 1wenA11 TRP 57 HE1 -0.19 0.12 -0.10 -0.04 10.20 9.99 1wenA11 TRP 57 HE3 -0.20 0.01 -0.33 -0.04 7.59 7.03 1wenA11 TRP 57 HZ2 -0.30 0.09 -0.08 -0.04 7.44 7.10 1wenA11 TRP 57 HZ3 -0.05 -0.07 -0.20 -0.04 7.13 6.77 1wenA11 TRP 57 HH2 -0.87 -0.04 -0.10 -0.04 7.19 6.14 1wenA11 PHE 58 H -0.62 0.29 0.05 -0.55 8.34 7.51 1wenA11 PHE 58 HA -0.49 0.00 0.99 -0.75 4.62 4.36 1wenA11 PHE 58 HB2 -0.36 0.07 0.19 -0.04 3.15 3.02 1wenA11 PHE 58 HB3 -0.32 -0.01 0.08 -0.04 3.06 2.78 1wenA11 PHE 58 HD2 -0.17 -0.02 0.01 -0.04 7.28 7.06 1wenA11 PHE 58 HE2 -0.07 0.04 -0.07 -0.04 7.38 7.24 1wenA11 PHE 58 HZ -0.06 0.05 -0.06 -0.04 7.32 7.22 1wenA11 CYS 59 H -0.90 0.11 0.14 -0.55 8.50 7.31 1wenA11 CYS 59 HA -1.99 0.17 0.29 -0.75 4.58 2.30 1wenA11 CYS 59 HB2 -1.53 0.10 0.11 -0.04 2.97 1.61 1wenA11 CYS 59 HB3 -0.69 0.03 0.14 -0.04 2.97 2.40 1wenA11 PRO 60 HA -0.21 0.15 0.46 -0.51 4.44 4.33 1wenA11 PRO 60 HB2 -0.07 0.06 0.12 -0.04 2.28 2.35 1wenA11 PRO 60 HB3 -0.09 0.10 0.15 -0.04 2.02 2.14 1wenA11 PRO 60 HG2 -0.12 0.02 0.00 -0.04 2.03 1.89 1wenA11 PRO 60 HG3 -0.04 0.12 0.07 -0.04 2.03 2.14 1wenA11 PRO 60 HD2 -0.83 0.01 0.19 -0.04 3.68 3.01 1wenA11 PRO 60 HD3 -0.30 0.22 0.16 -0.04 3.65 3.68 1wenA11 ARG 61 H -0.26 -0.10 -0.84 -0.55 8.46 6.71 1wenA11 ARG 61 HA -0.04 0.26 0.81 -0.75 4.34 4.63 1wenA11 ARG 61 HB2 0.06 -0.11 -0.00 -0.04 1.90 1.82 1wenA11 ARG 61 HB3 0.05 0.07 0.02 -0.04 1.80 1.90 1wenA11 ARG 61 HG2 0.06 0.10 -0.02 -0.04 1.67 1.77 1wenA11 ARG 61 HG3 0.10 -0.07 -0.13 -0.04 1.67 1.53 1wenA11 ARG 61 HD2 0.11 0.06 0.01 -0.04 3.22 3.36 1wenA11 ARG 61 HD3 0.20 -0.00 0.00 -0.04 3.22 3.38 1wenA11 CYS 62 H -0.18 0.14 -0.14 -0.55 8.50 7.77 1wenA11 CYS 62 HA -0.07 0.24 0.74 -0.75 4.58 4.73 1wenA11 CYS 62 HB2 -0.14 -0.06 0.10 -0.04 2.97 2.83 1wenA11 CYS 62 HB3 -0.11 0.09 -0.03 -0.04 2.97 2.89 1wenA11 SER 63 H -0.19 0.31 0.03 -0.55 8.46 8.06 1wenA11 SER 63 HA -0.21 0.07 0.29 -0.75 4.49 3.88 1wenA11 SER 63 HB2 -0.16 -0.01 0.10 -0.04 3.95 3.84 1wenA11 SER 63 HB3 -0.16 -0.04 0.07 -0.04 3.93 3.76 1wenA11 GLN 64 H -0.11 0.02 -0.41 -0.55 8.47 7.42 1wenA11 GLN 64 HA -0.07 0.03 0.28 -0.75 4.36 3.85 1wenA11 GLN 64 HB2 -0.06 0.01 -0.05 -0.04 2.15 2.01 1wenA11 GLN 64 HB3 -0.04 -0.02 -0.04 -0.04 2.02 1.88 1wenA11 GLN 64 HG2 -0.08 -0.13 0.02 -0.04 2.40 2.16 1wenA11 GLN 64 HG3 -0.05 0.17 0.10 -0.04 2.39 2.58 1wenA11 GLN 64 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.89 1wenA11 GLN 64 HE22 -0.02 0.02 0.03 -0.04 7.69 7.67 1wenA11 GLU 65 H -0.07 0.02 -0.56 -0.55 8.60 7.44 1wenA11 GLU 65 HA -0.04 -0.10 0.37 -0.75 4.29 3.76 1wenA11 GLU 65 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.15 1wenA11 GLU 65 HB3 -0.06 0.09 0.21 -0.04 1.99 2.19 1wenA11 GLU 65 HG2 -0.03 -0.11 0.03 -0.04 2.34 2.19 1wenA11 GLU 65 HG3 -0.04 0.17 -0.19 -0.04 2.34 2.23 1wenA11 SER 66 H -0.04 0.01 0.29 -0.55 8.46 8.18 1wenA11 SER 66 HA -0.06 0.08 0.36 -0.75 4.49 4.11 1wenA11 SER 66 HB2 -0.04 -0.07 0.11 -0.04 3.95 3.91 1wenA11 SER 66 HB3 -0.04 0.04 0.18 -0.04 3.93 4.08 1wenA11 GLY 67 H -0.06 0.05 0.02 -0.55 8.43 7.91 1wenA11 GLY 67 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1wenA11 GLY 67 HA3 -0.05 0.12 0.46 -0.51 4.01 4.04 1wenA11 PRO 68 HA -0.05 0.03 0.48 -0.51 4.44 4.40 1wenA11 PRO 68 HB2 -0.03 0.04 -0.05 -0.04 2.28 2.20 1wenA11 PRO 68 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 1wenA11 PRO 68 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 1wenA11 PRO 68 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 1wenA11 PRO 68 HD2 -0.03 0.13 0.16 -0.04 3.68 3.90 1wenA11 PRO 68 HD3 -0.03 0.08 0.14 -0.04 3.65 3.79 1wenA11 SER 69 H -0.05 0.12 0.21 -0.55 8.46 8.19 1wenA11 SER 69 HA -0.04 0.08 0.60 -0.75 4.49 4.37 1wenA11 SER 69 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 1wenA11 SER 69 HB3 -0.04 -0.03 0.17 -0.04 3.93 3.98 1wenA11 SER 70 H -0.02 0.18 0.22 -0.55 8.46 8.30 1wenA11 SER 70 HA -0.02 0.19 0.87 -0.75 4.49 4.78 1wenA11 SER 70 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.90 1wenA11 SER 70 HB3 -0.02 0.05 -0.08 -0.04 3.93 3.85 1wenA11 GLY 71 H -0.01 0.08 0.05 -0.55 8.43 8.00 1wenA11 GLY 71 HA2 -0.01 0.04 0.18 -0.51 4.01 3.71 1wenA11 GLY 71 HA3 -0.01 0.26 0.71 -0.51 4.01 4.46