============================================================================= 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 -3.414 8.800 -4.572 -99.200 -91.000 HIS 22 0.900 -5.124 9.141 6.270 -99.200 -91.000 TYR 26 0.840 6.300 7.632 0.457 -99.200 -91.000 TRP 41 1.040 -2.751 4.676 -7.486 -99.200 -91.000 TRP6 41 1.020 -0.761 4.269 -8.686 -99.200 -91.000 PHE 42 1.000 -3.123 0.374 -0.881 -99.200 -91.000 HIS 43 0.900 3.022 5.514 0.035 -99.200 -91.000 PHE 44 1.000 6.918 -1.843 -4.680 -99.200 -91.000 TRP 57 1.040 0.066 -6.109 -4.491 -99.200 -91.000 TRP6 57 1.020 -1.009 -4.072 -3.982 -99.200 -91.000 PHE 58 1.000 -5.869 -9.195 -6.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wenA20 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.60 1wenA20 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 1wenA20 SER 2 H -0.00 0.14 0.14 -0.55 8.46 8.19 1wenA20 SER 2 HA -0.00 0.22 0.78 -0.75 4.49 4.73 1wenA20 SER 2 HB2 -0.00 0.03 -0.18 -0.04 3.95 3.76 1wenA20 SER 2 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 1wenA20 SER 3 H -0.00 0.23 0.11 -0.55 8.46 8.25 1wenA20 SER 3 HA -0.00 0.02 0.46 -0.75 4.49 4.21 1wenA20 SER 3 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1wenA20 SER 3 HB3 -0.00 0.23 -0.04 -0.04 3.93 4.07 1wenA20 GLY 4 H -0.00 0.17 0.03 -0.55 8.43 8.08 1wenA20 GLY 4 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 1wenA20 GLY 4 HA3 -0.00 0.11 0.46 -0.51 4.01 4.06 1wenA20 SER 5 H -0.00 0.22 0.06 -0.55 8.46 8.19 1wenA20 SER 5 HA -0.00 0.11 0.64 -0.75 4.49 4.48 1wenA20 SER 5 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1wenA20 SER 5 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1wenA20 SER 6 H -0.00 0.25 0.12 -0.55 8.46 8.28 1wenA20 SER 6 HA -0.00 0.12 0.90 -0.75 4.49 4.75 1wenA20 SER 6 HB2 -0.00 0.08 0.06 -0.04 3.95 4.05 1wenA20 SER 6 HB3 -0.00 -0.01 -0.11 -0.04 3.93 3.76 1wenA20 GLY 7 H -0.00 0.11 0.08 -0.55 8.43 8.07 1wenA20 GLY 7 HA2 -0.01 0.24 0.90 -0.51 4.01 4.64 1wenA20 GLY 7 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 1wenA20 ASP 8 H -0.01 0.22 0.15 -0.55 8.40 8.22 1wenA20 ASP 8 HA -0.01 0.04 0.45 -0.75 4.63 4.36 1wenA20 ASP 8 HB2 -0.01 0.14 -0.37 -0.04 2.71 2.44 1wenA20 ASP 8 HB3 -0.01 -0.02 -0.11 -0.04 2.70 2.52 1wenA20 MET 9 H -0.01 0.19 0.12 -0.55 8.47 8.22 1wenA20 MET 9 HA -0.01 0.21 0.92 -0.75 4.52 4.88 1wenA20 MET 9 HB2 -0.01 0.02 0.21 -0.04 2.15 2.33 1wenA20 MET 9 HB3 -0.01 -0.02 0.09 -0.04 2.03 2.05 1wenA20 MET 9 HG2 -0.01 0.03 0.01 -0.04 2.63 2.62 1wenA20 MET 9 HG3 -0.01 0.05 0.01 -0.04 2.56 2.56 1wenA20 MET 9 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1wenA20 PRO 10 HA -0.01 0.09 0.36 -0.51 4.44 4.38 1wenA20 PRO 10 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 1wenA20 PRO 10 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1wenA20 PRO 10 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 1wenA20 PRO 10 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 1wenA20 PRO 10 HD2 -0.02 0.04 0.29 -0.04 3.68 3.96 1wenA20 PRO 10 HD3 -0.01 0.33 0.20 -0.04 3.65 4.12 1wenA20 VAL 11 H -0.01 -0.08 -0.92 -0.55 8.24 6.69 1wenA20 VAL 11 HA -0.00 0.15 0.70 -0.75 4.13 4.22 1wenA20 VAL 11 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1wenA20 VAL 11 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1wenA20 VAL 11 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.80 1wenA20 ASP 12 H 0.00 0.26 0.18 -0.55 8.40 8.29 1wenA20 ASP 12 HA -0.00 0.13 0.50 -0.75 4.63 4.50 1wenA20 ASP 12 HB2 -0.00 -0.16 0.04 -0.04 2.71 2.54 1wenA20 ASP 12 HB3 -0.00 0.15 0.08 -0.04 2.70 2.89 1wenA20 PRO 13 HA -0.01 0.16 0.41 -0.51 4.44 4.49 1wenA20 PRO 13 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.24 1wenA20 PRO 13 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 1wenA20 PRO 13 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 1wenA20 PRO 13 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1wenA20 PRO 13 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 1wenA20 PRO 13 HD3 -0.01 0.15 0.16 -0.04 3.65 3.92 1wenA20 ASN 14 H -0.01 0.04 -0.13 -0.55 8.53 7.88 1wenA20 ASN 14 HA -0.01 0.02 0.29 -0.75 4.76 4.30 1wenA20 ASN 14 HB2 -0.00 -0.06 0.03 -0.04 2.88 2.80 1wenA20 ASN 14 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.71 1wenA20 ASN 14 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1wenA20 ASN 14 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1wenA20 GLU 15 H -0.00 -0.02 -0.32 -0.55 8.60 7.72 1wenA20 GLU 15 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 1wenA20 GLU 15 HB2 0.01 0.05 0.08 -0.04 2.09 2.20 1wenA20 GLU 15 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1wenA20 GLU 15 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1wenA20 GLU 15 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1wenA20 PRO 16 HA -0.09 0.14 0.45 -0.51 4.44 4.43 1wenA20 PRO 16 HB2 -0.29 0.01 -0.02 -0.04 2.28 1.94 1wenA20 PRO 16 HB3 -0.11 0.05 0.13 -0.04 2.02 2.05 1wenA20 PRO 16 HG2 0.08 -0.08 0.05 -0.04 2.03 2.04 1wenA20 PRO 16 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1wenA20 PRO 16 HD2 0.02 -0.01 0.24 -0.04 3.68 3.89 1wenA20 PRO 16 HD3 -0.01 0.17 0.22 -0.04 3.65 4.00 1wenA20 THR 17 H -0.23 0.20 0.14 -0.55 8.28 7.84 1wenA20 THR 17 HA 0.04 0.29 0.74 -0.75 4.39 4.71 1wenA20 THR 17 HB 0.10 -0.09 -0.22 -0.04 4.32 4.08 1wenA20 THR 17 HG23 0.08 0.03 -0.70 -0.04 1.22 0.58 1wenA20 TYR 18 H 0.18 0.26 0.13 -0.55 8.29 8.31 1wenA20 TYR 18 HA -0.06 0.22 0.98 -0.75 4.56 4.95 1wenA20 TYR 18 HB2 -0.14 -0.16 0.08 -0.04 3.06 2.80 1wenA20 TYR 18 HB3 -0.10 0.03 0.01 -0.04 2.98 2.88 1wenA20 TYR 18 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 1wenA20 TYR 18 HE2 -0.11 0.02 -0.08 -0.04 6.85 6.64 1wenA20 CYS 19 H -0.02 0.07 0.12 -0.55 8.50 8.12 1wenA20 CYS 19 HA -0.21 0.08 0.47 -0.75 4.58 4.16 1wenA20 CYS 19 HB2 -0.57 0.02 0.16 -0.04 2.97 2.54 1wenA20 CYS 19 HB3 0.24 -0.00 0.05 -0.04 2.97 3.22 1wenA20 LEU 20 H 0.14 0.08 0.23 -0.55 8.37 8.26 1wenA20 LEU 20 HA -0.15 0.22 0.50 -0.75 4.35 4.17 1wenA20 LEU 20 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 1wenA20 LEU 20 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 1wenA20 LEU 20 HG 0.18 0.04 0.08 -0.04 1.64 1.90 1wenA20 LEU 20 HD13 0.35 -0.02 0.08 -0.04 0.93 1.31 1wenA20 LEU 20 HD23 0.10 0.02 0.02 -0.04 0.89 0.98 1wenA20 CYS 21 H 0.10 -0.04 -0.18 -0.55 8.50 7.83 1wenA20 CYS 21 HA 0.07 0.13 0.33 -0.75 4.58 4.35 1wenA20 CYS 21 HB2 0.13 0.08 0.04 -0.04 2.97 3.18 1wenA20 CYS 21 HB3 0.15 -0.03 0.06 -0.04 2.97 3.11 1wenA20 HIS 22 H -0.09 0.18 -1.15 -0.55 8.41 6.81 1wenA20 HIS 22 HA 0.06 0.10 0.13 -0.75 4.63 4.17 1wenA20 HIS 22 HB2 0.05 0.20 -0.08 -0.04 3.26 3.40 1wenA20 HIS 22 HB3 0.04 -0.04 0.15 -0.04 3.20 3.31 1wenA20 HIS 22 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.84 1wenA20 HIS 22 HE1 0.02 -0.04 0.00 -0.04 7.75 7.68 1wenA20 GLN 23 H 0.21 -0.03 -0.15 -0.55 8.47 7.96 1wenA20 GLN 23 HA 0.15 0.27 0.84 -0.75 4.36 4.87 1wenA20 GLN 23 HB2 0.41 -0.17 -0.08 -0.04 2.15 2.26 1wenA20 GLN 23 HB3 0.30 0.08 -0.00 -0.04 2.02 2.36 1wenA20 GLN 23 HG2 0.15 0.20 -0.48 -0.04 2.40 2.23 1wenA20 GLN 23 HG3 0.17 -0.09 -0.15 -0.04 2.39 2.28 1wenA20 GLN 23 HE21 -0.10 -0.06 -0.06 -0.04 6.97 6.71 1wenA20 GLN 23 HE22 -0.13 -0.01 -0.04 -0.04 7.69 7.48 1wenA20 VAL 24 H 0.16 0.07 0.08 -0.55 8.24 8.00 1wenA20 VAL 24 HA 0.16 0.41 0.68 -0.75 4.13 4.62 1wenA20 VAL 24 HB 0.08 -0.06 0.15 -0.04 2.12 2.25 1wenA20 VAL 24 HG13 0.06 0.05 -0.04 -0.04 0.97 0.99 1wenA20 VAL 24 HG23 0.10 0.03 -0.12 -0.04 0.95 0.91 1wenA20 SER 25 H 0.12 0.17 0.11 -0.55 8.46 8.30 1wenA20 SER 25 HA 0.04 -0.01 0.38 -0.75 4.49 4.15 1wenA20 SER 25 HB2 -0.14 0.02 0.03 -0.04 3.95 3.82 1wenA20 SER 25 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 1wenA20 TYR 26 H -0.05 0.23 0.22 -0.55 8.29 8.14 1wenA20 TYR 26 HA -0.02 0.05 0.46 -0.75 4.56 4.30 1wenA20 TYR 26 HB2 -0.06 -0.07 0.10 -0.04 3.06 2.99 1wenA20 TYR 26 HB3 -0.05 0.15 -0.45 -0.04 2.98 2.60 1wenA20 TYR 26 HD2 -0.13 0.12 -0.25 -0.04 7.15 6.86 1wenA20 TYR 26 HE2 -0.31 -0.06 -0.10 -0.04 6.85 6.34 1wenA20 GLY 27 H 0.20 0.10 0.11 -0.55 8.43 8.29 1wenA20 GLY 27 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 1wenA20 GLY 27 HA3 0.11 0.01 0.34 -0.51 4.01 3.96 1wenA20 GLU 28 H -0.10 0.04 0.19 -0.55 8.60 8.19 1wenA20 GLU 28 HA -0.13 0.10 0.55 -0.75 4.29 4.05 1wenA20 GLU 28 HB2 -0.69 -0.09 0.20 -0.04 2.09 1.48 1wenA20 GLU 28 HB3 -1.15 0.08 0.03 -0.04 1.99 0.91 1wenA20 GLU 28 HG2 -0.51 0.03 0.05 -0.04 2.34 1.87 1wenA20 GLU 28 HG3 -0.27 0.06 0.06 -0.04 2.34 2.14 1wenA20 MET 29 H 0.06 0.18 0.27 -0.55 8.47 8.44 1wenA20 MET 29 HA 0.23 0.22 1.11 -0.75 4.52 5.33 1wenA20 MET 29 HB2 0.29 -0.02 0.05 -0.04 2.15 2.44 1wenA20 MET 29 HB3 0.38 -0.07 0.19 -0.04 2.03 2.49 1wenA20 MET 29 HG2 0.10 -0.04 -0.18 -0.04 2.63 2.47 1wenA20 MET 29 HG3 0.05 0.25 -0.31 -0.04 2.56 2.50 1wenA20 MET 29 HE3 -0.22 -0.01 -0.19 -0.04 2.10 1.64 1wenA20 ILE 30 H 0.02 0.22 0.30 -0.55 8.25 8.24 1wenA20 ILE 30 HA -0.18 0.22 0.81 -0.75 4.18 4.27 1wenA20 ILE 30 HB -0.58 0.07 -0.02 -0.04 1.89 1.32 1wenA20 ILE 30 HG12 -0.72 -0.06 -0.55 -0.04 1.49 0.11 1wenA20 ILE 30 HG13 -3.14 0.04 -0.26 -0.04 1.21 -2.20 1wenA20 ILE 30 HG23 -0.51 0.00 -0.35 -0.04 0.93 0.03 1wenA20 ILE 30 HD13 -0.71 0.01 -0.13 -0.04 0.88 0.01 1wenA20 GLY 31 H -0.38 0.21 0.08 -0.55 8.43 7.79 1wenA20 GLY 31 HA2 -0.92 0.33 0.91 -0.51 4.01 3.82 1wenA20 GLY 31 HA3 -0.74 0.09 0.36 -0.51 4.01 3.21 1wenA20 CYS 32 H 0.04 0.04 -0.05 -0.55 8.50 7.98 1wenA20 CYS 32 HA 0.17 0.03 0.26 -0.75 4.58 4.29 1wenA20 CYS 32 HB2 0.25 -0.08 0.14 -0.04 2.97 3.24 1wenA20 CYS 32 HB3 0.04 0.12 0.08 -0.04 2.97 3.18 1wenA20 ASP 33 H -0.33 0.12 0.30 -0.55 8.40 7.94 1wenA20 ASP 33 HA -0.12 0.27 0.90 -0.75 4.63 4.93 1wenA20 ASP 33 HB2 -1.36 0.07 0.18 -0.04 2.71 1.56 1wenA20 ASP 33 HB3 -0.25 -0.02 0.25 -0.04 2.70 2.63 1wenA20 ASN 34 H 0.01 0.10 -0.26 -0.55 8.53 7.83 1wenA20 ASN 34 HA 0.11 0.33 0.99 -0.75 4.76 5.43 1wenA20 ASN 34 HB2 0.14 -0.06 -0.01 -0.04 2.88 2.91 1wenA20 ASN 34 HB3 0.05 -0.15 0.10 -0.04 2.79 2.74 1wenA20 ASN 34 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 1wenA20 ASN 34 HD22 -0.02 0.13 0.02 -0.04 7.74 7.83 1wenA20 PRO 35 HA 0.03 0.15 0.39 -0.51 4.44 4.50 1wenA20 PRO 35 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1wenA20 PRO 35 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1wenA20 PRO 35 HG2 0.01 0.01 0.05 -0.04 2.03 2.07 1wenA20 PRO 35 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 1wenA20 PRO 35 HD2 0.04 0.05 0.26 -0.04 3.68 3.98 1wenA20 PRO 35 HD3 0.05 0.25 0.15 -0.04 3.65 4.05 1wenA20 ASP 36 H 0.02 -0.01 -0.26 -0.55 8.40 7.60 1wenA20 ASP 36 HA 0.02 0.18 0.56 -0.75 4.63 4.64 1wenA20 ASP 36 HB2 0.00 0.01 0.04 -0.04 2.71 2.73 1wenA20 ASP 36 HB3 0.01 -0.08 0.02 -0.04 2.70 2.60 1wenA20 CYS 37 H 0.03 -0.05 -0.31 -0.55 8.50 7.62 1wenA20 CYS 37 HA 0.06 -0.05 0.32 -0.75 4.58 4.15 1wenA20 CYS 37 HB2 0.05 -0.08 0.11 -0.04 2.97 3.02 1wenA20 CYS 37 HB3 0.06 0.18 -0.08 -0.04 2.97 3.10 1wenA20 SER 38 H 0.08 -0.09 0.18 -0.55 8.46 8.09 1wenA20 SER 38 HA 0.07 0.31 0.84 -0.75 4.49 4.95 1wenA20 SER 38 HB2 0.06 -0.11 0.14 -0.04 3.95 4.00 1wenA20 SER 38 HB3 0.05 0.05 0.04 -0.04 3.93 4.03 1wenA20 ILE 39 H 0.10 -0.11 0.14 -0.55 8.25 7.83 1wenA20 ILE 39 HA 0.15 0.23 0.56 -0.75 4.18 4.38 1wenA20 ILE 39 HB -0.05 -0.23 0.18 -0.04 1.89 1.75 1wenA20 ILE 39 HG12 -0.00 0.16 0.10 -0.04 1.49 1.70 1wenA20 ILE 39 HG13 0.04 -0.10 0.06 -0.04 1.21 1.17 1wenA20 ILE 39 HG23 -0.23 0.02 -0.11 -0.04 0.93 0.56 1wenA20 ILE 39 HD13 -0.03 0.00 0.02 -0.04 0.88 0.82 1wenA20 GLU 40 H 0.14 -0.06 0.03 -0.55 8.60 8.16 1wenA20 GLU 40 HA 0.12 -0.18 0.33 -0.75 4.29 3.82 1wenA20 GLU 40 HB2 -0.05 0.20 0.15 -0.04 2.09 2.35 1wenA20 GLU 40 HB3 -0.10 0.01 0.08 -0.04 1.99 1.93 1wenA20 GLU 40 HG2 0.08 -0.29 -0.57 -0.04 2.34 1.52 1wenA20 GLU 40 HG3 0.12 0.28 -0.94 -0.04 2.34 1.76 1wenA20 TRP 41 H -0.28 -0.00 -0.22 -0.55 7.97 6.92 1wenA20 TRP 41 HA -0.06 0.40 0.67 -0.75 4.62 4.88 1wenA20 TRP 41 HB2 -0.29 0.00 -0.18 -0.04 3.23 2.72 1wenA20 TRP 41 HB3 -0.44 -0.07 -0.05 -0.04 3.23 2.63 1wenA20 TRP 41 HD1 -0.08 0.24 -0.12 -0.04 7.22 7.22 1wenA20 TRP 41 HE1 -0.07 -0.04 0.02 -0.04 10.20 10.06 1wenA20 TRP 41 HE3 -0.19 -0.10 0.01 -0.04 7.59 7.26 1wenA20 TRP 41 HZ2 -0.07 -0.01 -0.01 -0.04 7.44 7.31 1wenA20 TRP 41 HZ3 -0.09 -0.04 -0.21 -0.04 7.13 6.75 1wenA20 TRP 41 HH2 -0.07 -0.02 -0.06 -0.04 7.19 7.00 1wenA20 PHE 42 H 0.18 0.33 0.28 -0.55 8.34 8.58 1wenA20 PHE 42 HA -0.20 0.10 0.77 -0.75 4.62 4.53 1wenA20 PHE 42 HB2 -0.00 0.03 -0.08 -0.04 3.15 3.06 1wenA20 PHE 42 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 1wenA20 PHE 42 HD2 0.17 -0.00 -0.10 -0.04 7.28 7.30 1wenA20 PHE 42 HE2 0.11 -0.02 0.00 -0.04 7.38 7.43 1wenA20 PHE 42 HZ 0.07 -0.02 0.02 -0.04 7.32 7.35 1wenA20 HIS 43 H -0.01 0.09 0.17 -0.55 8.41 8.12 1wenA20 HIS 43 HA 0.04 0.43 0.98 -0.75 4.63 5.32 1wenA20 HIS 43 HB2 0.05 -0.15 0.12 -0.04 3.26 3.25 1wenA20 HIS 43 HB3 -0.16 0.08 0.02 -0.04 3.20 3.10 1wenA20 HIS 43 HD2 -0.50 0.30 -0.09 -0.04 6.97 6.64 1wenA20 HIS 43 HE1 0.11 -0.04 -0.08 -0.04 7.75 7.70 1wenA20 PHE 44 H 0.46 0.74 0.24 -0.55 8.34 9.22 1wenA20 PHE 44 HA -0.08 0.07 0.20 -0.75 4.62 4.05 1wenA20 PHE 44 HB2 -0.00 -0.05 0.18 -0.04 3.15 3.24 1wenA20 PHE 44 HB3 -0.02 0.14 -0.03 -0.04 3.06 3.11 1wenA20 PHE 44 HD2 -0.08 0.28 -0.17 -0.04 7.28 7.27 1wenA20 PHE 44 HE2 -0.13 0.02 -0.33 -0.04 7.38 6.90 1wenA20 PHE 44 HZ -0.15 -0.01 -0.08 -0.04 7.32 7.04 1wenA20 ALA 45 H 0.24 0.14 -0.09 -0.55 8.40 8.13 1wenA20 ALA 45 HA 0.12 0.06 0.27 -0.75 4.34 4.05 1wenA20 ALA 45 HB3 0.14 0.01 0.02 -0.04 1.41 1.55 1wenA20 CYS 46 H 0.21 0.02 -0.46 -0.55 8.50 7.71 1wenA20 CYS 46 HA 0.14 0.07 0.45 -0.75 4.58 4.48 1wenA20 CYS 46 HB2 0.26 0.03 0.24 -0.04 2.97 3.47 1wenA20 CYS 46 HB3 0.21 -0.05 0.05 -0.04 2.97 3.13 1wenA20 VAL 47 H 0.10 0.65 0.01 -0.55 8.24 8.46 1wenA20 VAL 47 HA 0.06 0.08 0.54 -0.75 4.13 4.05 1wenA20 VAL 47 HB 0.12 0.01 0.09 -0.04 2.12 2.30 1wenA20 VAL 47 HG13 0.06 -0.05 -0.03 -0.04 0.97 0.90 1wenA20 VAL 47 HG23 -0.19 0.02 -0.32 -0.04 0.95 0.42 1wenA20 GLY 48 H 0.06 0.31 -1.11 -0.55 8.43 7.15 1wenA20 GLY 48 HA2 0.05 0.01 0.22 -0.51 4.01 3.78 1wenA20 GLY 48 HA3 0.04 -0.02 0.30 -0.51 4.01 3.81 1wenA20 LEU 49 H 0.01 0.26 -0.47 -0.55 8.37 7.62 1wenA20 LEU 49 HA -0.09 0.22 0.84 -0.75 4.35 4.56 1wenA20 LEU 49 HB2 -0.53 -0.15 -0.04 -0.04 1.64 0.87 1wenA20 LEU 49 HB3 -0.75 -0.03 -0.14 -0.04 1.64 0.68 1wenA20 LEU 49 HG -0.32 0.18 -0.22 -0.04 1.64 1.24 1wenA20 LEU 49 HD13 -1.48 -0.04 -0.16 -0.04 0.93 -0.79 1wenA20 LEU 49 HD23 -0.21 0.04 -0.04 -0.04 0.89 0.65 1wenA20 THR 50 H 0.02 0.31 -0.08 -0.55 8.28 7.98 1wenA20 THR 50 HA 0.07 0.02 0.27 -0.75 4.39 4.00 1wenA20 THR 50 HB 0.04 0.00 -0.01 -0.04 4.32 4.31 1wenA20 THR 50 HG23 0.03 0.01 -0.01 -0.04 1.22 1.22 1wenA20 THR 51 H 0.03 0.15 -0.30 -0.55 8.28 7.61 1wenA20 THR 51 HA 0.15 0.12 0.67 -0.75 4.39 4.57 1wenA20 THR 51 HB 0.04 0.01 -0.11 -0.04 4.32 4.22 1wenA20 THR 51 HG23 0.05 -0.04 0.02 -0.04 1.22 1.21 1wenA20 LYS 52 H 0.21 0.11 0.05 -0.55 8.42 8.22 1wenA20 LYS 52 HA 0.05 0.06 0.27 -0.75 4.32 3.95 1wenA20 LYS 52 HB2 0.19 -0.02 0.09 -0.04 1.87 2.09 1wenA20 LYS 52 HB3 0.07 -0.03 0.04 -0.04 1.79 1.83 1wenA20 LYS 52 HG2 0.02 0.02 -0.30 -0.04 1.46 1.17 1wenA20 LYS 52 HG3 0.14 0.02 -0.06 -0.04 1.46 1.52 1wenA20 LYS 52 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1wenA20 LYS 52 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1wenA20 LYS 52 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1wenA20 LYS 52 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1wenA20 PRO 53 HA 0.01 0.07 0.40 -0.51 4.44 4.41 1wenA20 PRO 53 HB2 0.14 0.09 -0.04 -0.04 2.28 2.43 1wenA20 PRO 53 HB3 0.09 0.03 0.07 -0.04 2.02 2.17 1wenA20 PRO 53 HG2 -0.25 0.00 -0.03 -0.04 2.03 1.71 1wenA20 PRO 53 HG3 -0.81 -0.02 -0.02 -0.04 2.03 1.13 1wenA20 PRO 53 HD2 -0.35 0.02 0.06 -0.04 3.68 3.37 1wenA20 PRO 53 HD3 -0.49 0.17 0.08 -0.04 3.65 3.37 1wenA20 ARG 54 H 0.01 0.25 0.23 -0.55 8.46 8.40 1wenA20 ARG 54 HA 0.00 -0.01 0.27 -0.75 4.34 3.85 1wenA20 ARG 54 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 1wenA20 ARG 54 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 1wenA20 ARG 54 HG2 0.02 0.09 0.12 -0.04 1.67 1.86 1wenA20 ARG 54 HG3 0.02 -0.03 0.10 -0.04 1.67 1.72 1wenA20 ARG 54 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1wenA20 ARG 54 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1wenA20 GLY 55 H 0.00 0.08 0.13 -0.55 8.43 8.10 1wenA20 GLY 55 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1wenA20 GLY 55 HA3 0.01 0.09 0.72 -0.51 4.01 4.33 1wenA20 LYS 56 H 0.02 0.20 0.18 -0.55 8.42 8.26 1wenA20 LYS 56 HA -0.10 0.18 0.96 -0.75 4.32 4.60 1wenA20 LYS 56 HB2 -0.26 0.02 0.00 -0.04 1.87 1.59 1wenA20 LYS 56 HB3 -0.04 0.01 -0.00 -0.04 1.79 1.72 1wenA20 LYS 56 HG2 0.05 -0.05 0.12 -0.04 1.46 1.54 1wenA20 LYS 56 HG3 0.13 0.01 0.01 -0.04 1.46 1.57 1wenA20 LYS 56 HD2 0.34 0.00 -0.04 -0.04 1.69 1.95 1wenA20 LYS 56 HD3 0.10 0.01 -0.01 -0.04 1.68 1.75 1wenA20 LYS 56 HE2 0.08 0.00 -0.01 -0.04 2.99 3.03 1wenA20 LYS 56 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1wenA20 TRP 57 H -0.23 0.23 0.15 -0.55 7.97 7.57 1wenA20 TRP 57 HA -0.20 0.22 0.87 -0.75 4.62 4.76 1wenA20 TRP 57 HB2 -0.18 0.18 -0.15 -0.04 3.23 3.03 1wenA20 TRP 57 HB3 -0.26 -0.00 -0.08 -0.04 3.23 2.85 1wenA20 TRP 57 HD1 -0.13 0.08 0.00 -0.04 7.22 7.13 1wenA20 TRP 57 HE1 -0.18 0.10 -0.10 -0.04 10.20 9.98 1wenA20 TRP 57 HE3 -0.24 0.12 -0.56 -0.04 7.59 6.87 1wenA20 TRP 57 HZ2 -0.32 0.07 -0.11 -0.04 7.44 7.04 1wenA20 TRP 57 HZ3 -0.06 -0.09 -0.28 -0.04 7.13 6.66 1wenA20 TRP 57 HH2 -0.57 -0.06 -0.11 -0.04 7.19 6.41 1wenA20 PHE 58 H -1.17 0.31 0.08 -0.55 8.34 7.00 1wenA20 PHE 58 HA -0.77 -0.09 0.90 -0.75 4.62 3.91 1wenA20 PHE 58 HB2 -0.46 0.07 0.07 -0.04 3.15 2.78 1wenA20 PHE 58 HB3 -0.41 -0.06 -0.03 -0.04 3.06 2.52 1wenA20 PHE 58 HD2 -0.21 -0.06 -0.17 -0.04 7.28 6.80 1wenA20 PHE 58 HE2 -0.08 0.19 -0.12 -0.04 7.38 7.33 1wenA20 PHE 58 HZ -0.06 0.03 -0.05 -0.04 7.32 7.20 1wenA20 CYS 59 H -1.02 0.03 0.12 -0.55 8.50 7.09 1wenA20 CYS 59 HA -1.15 0.20 0.33 -0.75 4.58 3.21 1wenA20 CYS 59 HB2 -1.13 0.12 0.11 -0.04 2.97 2.04 1wenA20 CYS 59 HB3 -0.42 0.00 0.13 -0.04 2.97 2.64 1wenA20 PRO 60 HA -0.18 0.18 0.38 -0.51 4.44 4.31 1wenA20 PRO 60 HB2 -0.07 0.07 0.10 -0.04 2.28 2.33 1wenA20 PRO 60 HB3 -0.07 0.12 0.12 -0.04 2.02 2.15 1wenA20 PRO 60 HG2 -0.15 0.01 -0.01 -0.04 2.03 1.84 1wenA20 PRO 60 HG3 -0.07 0.11 0.06 -0.04 2.03 2.10 1wenA20 PRO 60 HD2 -0.60 -0.01 0.19 -0.04 3.68 3.22 1wenA20 PRO 60 HD3 -0.09 0.23 0.17 -0.04 3.65 3.92 1wenA20 ARG 61 H -0.23 -0.14 -0.94 -0.55 8.46 6.60 1wenA20 ARG 61 HA -0.05 0.31 0.84 -0.75 4.34 4.67 1wenA20 ARG 61 HB2 0.01 -0.09 -0.03 -0.04 1.90 1.74 1wenA20 ARG 61 HB3 0.02 0.09 0.06 -0.04 1.80 1.92 1wenA20 ARG 61 HG2 0.02 0.13 -0.11 -0.04 1.67 1.67 1wenA20 ARG 61 HG3 -0.08 -0.12 -0.16 -0.04 1.67 1.26 1wenA20 ARG 61 HD2 0.21 0.03 -0.01 -0.04 3.22 3.41 1wenA20 ARG 61 HD3 0.36 -0.09 -0.01 -0.04 3.22 3.44 1wenA20 CYS 62 H -0.17 0.12 -0.08 -0.55 8.50 7.82 1wenA20 CYS 62 HA -0.07 0.26 0.81 -0.75 4.58 4.83 1wenA20 CYS 62 HB2 -0.11 -0.03 0.07 -0.04 2.97 2.85 1wenA20 CYS 62 HB3 -0.06 0.05 0.03 -0.04 2.97 2.95 1wenA20 SER 63 H -0.19 0.39 -0.00 -0.55 8.46 8.11 1wenA20 SER 63 HA -0.22 0.14 0.56 -0.75 4.49 4.21 1wenA20 SER 63 HB2 -0.23 0.02 0.03 -0.04 3.95 3.73 1wenA20 SER 63 HB3 -0.18 0.05 0.06 -0.04 3.93 3.81 1wenA20 GLN 64 H -0.11 0.12 -1.18 -0.55 8.47 6.76 1wenA20 GLN 64 HA -0.08 0.13 0.35 -0.75 4.36 4.02 1wenA20 GLN 64 HB2 -0.06 0.05 -0.13 -0.04 2.15 1.97 1wenA20 GLN 64 HB3 -0.05 0.02 0.10 -0.04 2.02 2.06 1wenA20 GLN 64 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.30 1wenA20 GLN 64 HG3 -0.07 0.05 -0.15 -0.04 2.39 2.18 1wenA20 GLN 64 HE21 -0.04 0.06 0.14 -0.04 6.97 7.09 1wenA20 GLN 64 HE22 -0.01 -0.05 0.06 -0.04 7.69 7.64 1wenA20 GLU 65 H -0.10 0.59 -0.63 -0.55 8.60 7.91 1wenA20 GLU 65 HA -0.09 0.01 0.23 -0.75 4.29 3.69 1wenA20 GLU 65 HB2 -0.06 -0.05 -0.13 -0.04 2.09 1.81 1wenA20 GLU 65 HB3 -0.05 0.14 0.09 -0.04 1.99 2.12 1wenA20 GLU 65 HG2 -0.05 0.04 0.10 -0.04 2.34 2.38 1wenA20 GLU 65 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.26 1wenA20 SER 66 H -0.11 -0.03 -0.34 -0.55 8.46 7.43 1wenA20 SER 66 HA -0.06 0.07 0.23 -0.75 4.49 3.97 1wenA20 SER 66 HB2 -0.12 -0.02 0.02 -0.04 3.95 3.78 1wenA20 SER 66 HB3 -0.08 -0.03 0.05 -0.04 3.93 3.84 1wenA20 GLY 67 H -0.05 0.03 0.11 -0.55 8.43 7.97 1wenA20 GLY 67 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 1wenA20 GLY 67 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.76 1wenA20 PRO 68 HA -0.06 0.07 0.42 -0.51 4.44 4.36 1wenA20 PRO 68 HB2 -0.04 -0.03 0.07 -0.04 2.28 2.24 1wenA20 PRO 68 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1wenA20 PRO 68 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.94 1wenA20 PRO 68 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 1wenA20 PRO 68 HD2 -0.03 0.02 0.17 -0.04 3.68 3.79 1wenA20 PRO 68 HD3 -0.04 0.25 0.10 -0.04 3.65 3.92 1wenA20 SER 69 H -0.04 0.11 0.13 -0.55 8.46 8.11 1wenA20 SER 69 HA -0.03 0.00 0.34 -0.75 4.49 4.05 1wenA20 SER 69 HB2 -0.02 0.01 0.15 -0.04 3.95 4.04 1wenA20 SER 69 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.82 1wenA20 SER 70 H -0.05 -0.05 -0.41 -0.55 8.46 7.41 1wenA20 SER 70 HA -0.04 0.09 0.23 -0.75 4.49 4.02 1wenA20 SER 70 HB2 -0.05 -0.05 0.03 -0.04 3.95 3.84 1wenA20 SER 70 HB3 -0.07 0.14 0.03 -0.04 3.93 3.99 1wenA20 GLY 71 H -0.03 0.10 0.06 -0.55 8.43 8.02 1wenA20 GLY 71 HA2 -0.02 0.14 0.22 -0.51 4.01 3.85 1wenA20 GLY 71 HA3 -0.02 0.00 0.21 -0.51 4.01 3.70