============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 20 0.900 -54.334 -57.166 103.787 -99.200 -91.000 TYR 24 0.840 -60.003 -58.976 101.666 -99.200 -91.000 HIS 32 0.900 -70.507 -67.359 95.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wro91 MET 1 HA -0.00 -0.16 0.10 -0.75 4.52 3.71 2wro91 MET 1 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 2wro91 MET 1 HB3 -0.01 -0.10 0.04 -0.04 2.03 1.91 2wro91 MET 1 HG2 0.06 -0.04 0.13 -0.04 2.63 2.75 2wro91 MET 1 HG3 0.07 0.08 0.22 -0.04 2.56 2.89 2wro91 MET 1 HE3 -0.05 -0.01 0.02 -0.04 2.10 2.01 2wro91 LYS 2 H -0.01 -0.05 0.00 -0.55 8.42 7.81 2wro91 LYS 2 HA -0.01 0.55 0.96 -0.75 4.32 5.06 2wro91 LYS 2 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 2wro91 LYS 2 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.64 2wro91 LYS 2 HG2 -0.00 0.08 -0.13 -0.04 1.46 1.37 2wro91 LYS 2 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.29 2wro91 LYS 2 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.49 2wro91 LYS 2 HD3 -0.02 0.41 0.20 -0.04 1.68 2.23 2wro91 LYS 2 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 2wro91 LYS 2 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.94 2wro91 VAL 3 H -0.03 0.13 0.05 -0.55 8.24 7.84 2wro91 VAL 3 HA -0.06 0.07 0.76 -0.75 4.13 4.15 2wro91 VAL 3 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 2wro91 VAL 3 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.62 2wro91 VAL 3 HG23 -0.06 0.02 -0.31 -0.04 0.95 0.56 2wro91 ARG 4 H -0.04 0.19 0.09 -0.55 8.46 8.15 2wro91 ARG 4 HA -0.02 0.22 0.73 -0.75 4.34 4.52 2wro91 ARG 4 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.93 2wro91 ARG 4 HB3 -0.02 0.07 -0.11 -0.04 1.80 1.71 2wro91 ARG 4 HG2 -0.03 -0.11 -0.09 -0.04 1.67 1.40 2wro91 ARG 4 HG3 -0.02 -0.01 -0.22 -0.04 1.67 1.37 2wro91 ARG 4 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 2wro91 ARG 4 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2wro91 ALA 5 H -0.02 0.15 0.14 -0.55 8.40 8.13 2wro91 ALA 5 HA -0.02 0.02 0.67 -0.75 4.34 4.26 2wro91 ALA 5 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2wro91 SER 6 H -0.02 0.08 -0.46 -0.55 8.46 7.52 2wro91 SER 6 HA -0.01 0.18 0.79 -0.75 4.49 4.70 2wro91 SER 6 HB2 -0.01 0.02 -0.10 -0.04 3.95 3.81 2wro91 SER 6 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.93 2wro91 VAL 7 H -0.01 0.21 0.02 -0.55 8.24 7.90 2wro91 VAL 7 HA -0.02 0.09 0.75 -0.75 4.13 4.20 2wro91 VAL 7 HB -0.00 0.02 0.05 -0.04 2.12 2.15 2wro91 VAL 7 HG13 -0.00 0.06 -0.20 -0.04 0.97 0.78 2wro91 VAL 7 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 2wro91 LYS 8 H -0.02 0.24 0.20 -0.55 8.42 8.28 2wro91 LYS 8 HA -0.01 0.21 0.82 -0.75 4.32 4.58 2wro91 LYS 8 HB2 -0.04 -0.03 -0.05 -0.04 1.87 1.72 2wro91 LYS 8 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 2wro91 LYS 8 HG2 -0.02 -0.09 -0.78 -0.04 1.46 0.54 2wro91 LYS 8 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.26 2wro91 LYS 8 HD2 -0.01 -0.02 -0.16 -0.04 1.69 1.46 2wro91 LYS 8 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 2wro91 LYS 8 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.97 2wro91 LYS 8 HE3 -0.01 0.27 -0.10 -0.04 2.99 3.11 2wro91 ARG 9 H -0.02 0.16 0.01 -0.55 8.46 8.06 2wro91 ARG 9 HA -0.00 0.24 0.59 -0.75 4.34 4.41 2wro91 ARG 9 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.91 2wro91 ARG 9 HB3 0.01 0.01 -0.00 -0.04 1.80 1.77 2wro91 ARG 9 HG2 0.02 0.15 -0.24 -0.04 1.67 1.55 2wro91 ARG 9 HG3 0.01 -0.04 -0.18 -0.04 1.67 1.41 2wro91 ARG 9 HD2 0.01 -0.06 -0.25 -0.04 3.22 2.88 2wro91 ARG 9 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.07 2wro91 ILE 10 H -0.11 0.00 -0.47 -0.55 8.25 7.12 2wro91 ILE 10 HA -0.13 -0.04 0.27 -0.75 4.18 3.53 2wro91 ILE 10 HB -0.69 0.04 0.14 -0.04 1.89 1.34 2wro91 ILE 10 HG12 -0.15 0.06 0.03 -0.04 1.49 1.40 2wro91 ILE 10 HG13 -0.12 -0.06 -0.01 -0.04 1.21 0.98 2wro91 ILE 10 HG23 -0.28 -0.00 -0.05 -0.04 0.93 0.55 2wro91 ILE 10 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 2wro91 CYS 11 H -0.06 0.17 0.31 -0.55 8.50 8.38 2wro91 CYS 11 HA -0.01 -0.02 0.36 -0.75 4.58 4.16 2wro91 CYS 11 HB2 0.07 -0.07 0.22 -0.04 2.97 3.15 2wro91 CYS 11 HB3 0.06 0.08 0.08 -0.04 2.97 3.14 2wro91 ASP 12 H 0.06 0.01 0.15 -0.55 8.40 8.07 2wro91 ASP 12 HA 0.02 0.30 1.05 -0.75 4.63 5.24 2wro91 ASP 12 HB2 0.02 0.05 0.03 -0.04 2.71 2.77 2wro91 ASP 12 HB3 0.02 0.04 -0.08 -0.04 2.70 2.63 2wro91 LYS 13 H 0.04 0.06 0.18 -0.55 8.42 8.14 2wro91 LYS 13 HA 0.02 0.14 0.36 -0.75 4.32 4.09 2wro91 LYS 13 HB2 0.03 -0.20 0.18 -0.04 1.87 1.83 2wro91 LYS 13 HB3 0.02 0.07 0.19 -0.04 1.79 2.02 2wro91 LYS 13 HG2 0.01 0.08 0.08 -0.04 1.46 1.59 2wro91 LYS 13 HG3 0.02 -0.07 0.16 -0.04 1.46 1.54 2wro91 LYS 13 HD2 0.01 -0.09 0.11 -0.04 1.69 1.67 2wro91 LYS 13 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 2wro91 LYS 13 HE2 0.01 -0.02 0.07 -0.04 2.99 3.01 2wro91 LYS 13 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 2wro91 CYS 14 H 0.04 0.22 -1.37 -0.55 8.50 6.85 2wro91 CYS 14 HA 0.05 0.42 1.01 -0.75 4.58 5.31 2wro91 CYS 14 HB2 0.03 -0.02 -0.16 -0.04 2.97 2.78 2wro91 CYS 14 HB3 0.06 0.12 -0.06 -0.04 2.97 3.04 2wro91 LYS 15 H 0.04 0.44 0.27 -0.55 8.42 8.62 2wro91 LYS 15 HA 0.02 0.19 0.77 -0.75 4.32 4.54 2wro91 LYS 15 HB2 0.02 -0.13 0.04 -0.04 1.87 1.76 2wro91 LYS 15 HB3 0.02 -0.07 0.13 -0.04 1.79 1.82 2wro91 LYS 15 HG2 0.02 0.08 -0.21 -0.04 1.46 1.30 2wro91 LYS 15 HG3 0.02 0.06 -0.46 -0.04 1.46 1.05 2wro91 LYS 15 HD2 0.01 0.04 -0.12 -0.04 1.69 1.59 2wro91 LYS 15 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 2wro91 LYS 15 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 2wro91 LYS 15 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2wro91 VAL 16 H 0.02 0.12 0.07 -0.55 8.24 7.90 2wro91 VAL 16 HA 0.04 0.35 0.96 -0.75 4.13 4.71 2wro91 VAL 16 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2wro91 VAL 16 HG13 0.02 0.02 0.05 -0.04 0.97 1.02 2wro91 VAL 16 HG23 0.02 0.01 -0.20 -0.04 0.95 0.73 2wro91 ILE 17 H 0.03 -0.03 -0.13 -0.55 8.25 7.57 2wro91 ILE 17 HA 0.01 0.02 0.38 -0.75 4.18 3.83 2wro91 ILE 17 HB 0.01 -0.09 0.03 -0.04 1.89 1.80 2wro91 ILE 17 HG12 0.00 -0.09 0.05 -0.04 1.49 1.42 2wro91 ILE 17 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 2wro91 ILE 17 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.68 2wro91 ILE 17 HD13 -0.01 0.02 0.05 -0.04 0.88 0.90 2wro91 ARG 18 H 0.00 0.14 0.24 -0.55 8.46 8.29 2wro91 ARG 18 HA 0.08 0.13 0.90 -0.75 4.34 4.69 2wro91 ARG 18 HB2 0.05 0.06 -0.00 -0.04 1.90 1.97 2wro91 ARG 18 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 2wro91 ARG 18 HG2 0.02 -0.05 -0.34 -0.04 1.67 1.26 2wro91 ARG 18 HG3 0.05 -0.06 -0.10 -0.04 1.67 1.52 2wro91 ARG 18 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 2wro91 ARG 18 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.07 2wro91 ARG 19 H 0.07 0.58 0.32 -0.55 8.46 8.88 2wro91 ARG 19 HA 0.02 0.04 0.37 -0.75 4.34 4.02 2wro91 ARG 19 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 2wro91 ARG 19 HB3 -0.09 0.31 0.14 -0.04 1.80 2.11 2wro91 ARG 19 HG2 -0.57 -0.02 -0.30 -0.04 1.67 0.74 2wro91 ARG 19 HG3 -0.29 0.01 -0.31 -0.04 1.67 1.04 2wro91 ARG 19 HD2 -0.85 0.02 -0.11 -0.04 3.22 2.24 2wro91 ARG 19 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.93 2wro91 HIS 20 H 0.08 0.18 0.13 -0.55 8.41 8.25 2wro91 HIS 20 HA 0.01 0.04 0.40 -0.75 4.63 4.32 2wro91 HIS 20 HB2 0.10 0.17 -0.22 -0.04 3.26 3.27 2wro91 HIS 20 HB3 0.08 0.04 0.04 -0.04 3.20 3.31 2wro91 HIS 20 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 2wro91 HIS 20 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66 2wro91 GLY 21 H 0.13 0.43 -0.98 -0.55 8.43 7.45 2wro91 GLY 21 HA2 0.06 -0.05 0.20 -0.51 4.01 3.71 2wro91 GLY 21 HA3 0.07 0.19 0.85 -0.51 4.01 4.61 2wro91 ARG 22 H 0.17 0.58 0.37 -0.55 8.46 9.03 2wro91 ARG 22 HA 0.07 0.14 0.88 -0.75 4.34 4.68 2wro91 ARG 22 HB2 0.15 0.01 -0.03 -0.04 1.90 1.98 2wro91 ARG 22 HB3 0.03 0.14 0.09 -0.04 1.80 2.01 2wro91 ARG 22 HG2 0.05 0.05 -0.17 -0.04 1.67 1.56 2wro91 ARG 22 HG3 0.12 -0.17 -0.40 -0.04 1.67 1.17 2wro91 ARG 22 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.21 2wro91 ARG 22 HD3 0.01 0.09 -0.02 -0.04 3.22 3.25 2wro91 VAL 23 H 0.06 0.16 0.12 -0.55 8.24 8.03 2wro91 VAL 23 HA 0.16 0.01 0.87 -0.75 4.13 4.41 2wro91 VAL 23 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 2wro91 VAL 23 HG13 0.06 0.06 -0.07 -0.04 0.97 0.98 2wro91 VAL 23 HG23 0.04 -0.02 0.02 -0.04 0.95 0.94 2wro91 TYR 24 H 0.33 0.19 0.22 -0.55 8.29 8.48 2wro91 TYR 24 HA -0.01 0.24 0.65 -0.75 4.56 4.69 2wro91 TYR 24 HB2 -0.01 -0.04 -0.02 -0.04 3.06 2.95 2wro91 TYR 24 HB3 -0.01 -0.15 0.16 -0.04 2.98 2.93 2wro91 TYR 24 HD2 -0.03 -0.04 -0.14 -0.04 7.15 6.90 2wro91 TYR 24 HE2 -0.09 -0.01 -0.08 -0.04 6.85 6.63 2wro91 VAL 25 H 0.18 0.20 0.03 -0.55 8.24 8.10 2wro91 VAL 25 HA 0.07 0.07 0.46 -0.75 4.13 3.98 2wro91 VAL 25 HB 0.04 -0.14 0.03 -0.04 2.12 2.01 2wro91 VAL 25 HG13 0.04 0.07 -0.03 -0.04 0.97 1.02 2wro91 VAL 25 HG23 0.03 0.14 -0.05 -0.04 0.95 1.03 2wro91 ILE 26 H 0.06 0.02 0.06 -0.55 8.25 7.84 2wro91 ILE 26 HA 0.06 0.16 0.67 -0.75 4.18 4.31 2wro91 ILE 26 HB 0.03 -0.10 0.09 -0.04 1.89 1.87 2wro91 ILE 26 HG12 0.04 0.06 0.02 -0.04 1.49 1.58 2wro91 ILE 26 HG13 0.05 -0.06 -0.07 -0.04 1.21 1.10 2wro91 ILE 26 HG23 0.02 0.02 -0.10 -0.04 0.93 0.82 2wro91 ILE 26 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 2wro91 CYS 27 H 0.03 0.26 0.13 -0.55 8.50 8.37 2wro91 CYS 27 HA 0.04 0.56 0.44 -0.75 4.58 4.87 2wro91 CYS 27 HB2 0.13 0.13 -0.33 -0.04 2.97 2.85 2wro91 CYS 27 HB3 0.06 0.10 -0.20 -0.04 2.97 2.89 2wro91 GLU 28 H 0.00 0.03 0.06 -0.55 8.60 8.14 2wro91 GLU 28 HA -0.02 0.13 0.55 -0.75 4.29 4.20 2wro91 GLU 28 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 2wro91 GLU 28 HB3 -0.04 -0.07 0.17 -0.04 1.99 2.00 2wro91 GLU 28 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 2wro91 GLU 28 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2wro91 ASN 29 H -0.17 0.03 0.05 -0.55 8.53 7.90 2wro91 ASN 29 HA -0.09 0.27 0.82 -0.75 4.76 5.00 2wro91 ASN 29 HB2 -0.15 0.02 0.07 -0.04 2.88 2.78 2wro91 ASN 29 HB3 -0.12 0.01 0.05 -0.04 2.79 2.69 2wro91 ASN 29 HD21 -0.27 0.07 -0.03 -0.04 7.03 6.77 2wro91 ASN 29 HD22 -0.13 0.03 0.00 -0.04 7.74 7.60 2wro91 PRO 30 HA -0.03 0.08 0.44 -0.51 4.44 4.42 2wro91 PRO 30 HB2 -0.01 0.07 0.04 -0.04 2.28 2.33 2wro91 PRO 30 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 2wro91 PRO 30 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 2wro91 PRO 30 HG3 -0.03 0.06 0.08 -0.04 2.03 2.11 2wro91 PRO 30 HD2 -0.07 0.06 0.24 -0.04 3.68 3.86 2wro91 PRO 30 HD3 -0.05 0.23 0.25 -0.04 3.65 4.04 2wro91 LYS 31 H -0.12 0.05 -0.38 -0.55 8.42 7.42 2wro91 LYS 31 HA 0.03 0.10 0.33 -0.75 4.32 4.03 2wro91 LYS 31 HB2 -0.08 -0.09 0.01 -0.04 1.87 1.66 2wro91 LYS 31 HB3 0.20 0.05 0.04 -0.04 1.79 2.04 2wro91 LYS 31 HG2 0.04 0.07 0.06 -0.04 1.46 1.59 2wro91 LYS 31 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 2wro91 LYS 31 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2wro91 LYS 31 HD3 0.07 0.03 0.02 -0.04 1.68 1.75 2wro91 LYS 31 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 2wro91 LYS 31 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2wro91 HIS 32 H 0.02 -0.08 -1.08 -0.55 8.41 6.72 2wro91 HIS 32 HA -0.00 0.22 0.94 -0.75 4.63 5.04 2wro91 HIS 32 HB2 0.01 -0.00 -0.10 -0.04 3.26 3.13 2wro91 HIS 32 HB3 0.00 -0.04 0.04 -0.04 3.20 3.16 2wro91 HIS 32 HD2 0.00 -0.15 -0.09 -0.04 6.97 6.69 2wro91 HIS 32 HE1 0.00 -0.06 -0.07 -0.04 7.75 7.57 2wro91 LYS 33 H 0.05 0.34 0.13 -0.55 8.42 8.39 2wro91 LYS 33 HA 0.06 0.07 0.44 -0.75 4.32 4.13 2wro91 LYS 33 HB2 0.02 0.09 0.28 -0.04 1.87 2.22 2wro91 LYS 33 HB3 0.02 -0.02 0.11 -0.04 1.79 1.85 2wro91 LYS 33 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 2wro91 LYS 33 HG3 0.02 -0.09 0.14 -0.04 1.46 1.50 2wro91 LYS 33 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 2wro91 LYS 33 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 2wro91 LYS 33 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 2wro91 LYS 33 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2wro91 GLN 34 H 0.04 0.32 0.46 -0.55 8.47 8.74 2wro91 GLN 34 HA -0.04 0.23 0.71 -0.75 4.36 4.52 2wro91 GLN 34 HB2 0.01 0.24 0.15 -0.04 2.15 2.52 2wro91 GLN 34 HB3 -0.00 -0.02 -0.11 -0.04 2.02 1.84 2wro91 GLN 34 HG2 -0.02 -0.09 0.05 -0.04 2.40 2.29 2wro91 GLN 34 HG3 -0.03 -0.22 0.02 -0.04 2.39 2.12 2wro91 GLN 34 HE21 -0.04 -0.21 -1.13 -0.04 6.97 5.55 2wro91 GLN 34 HE22 -0.05 -0.28 -0.06 -0.04 7.69 7.25 2wro91 ARG 35 H -0.11 0.01 0.20 -0.55 8.46 8.01 2wro91 ARG 35 HA -0.40 0.18 0.77 -0.75 4.34 4.13 2wro91 ARG 35 HB2 -0.36 0.05 -0.24 -0.04 1.90 1.31 2wro91 ARG 35 HB3 -0.23 -0.02 -0.00 -0.04 1.80 1.51 2wro91 ARG 35 HG2 -0.47 0.05 0.15 -0.04 1.67 1.36 2wro91 ARG 35 HG3 -1.40 -0.04 0.00 -0.04 1.67 0.19 2wro91 ARG 35 HD2 -0.28 -0.06 -0.03 -0.04 3.22 2.82 2wro91 ARG 35 HD3 -0.27 -0.01 -0.06 -0.04 3.22 2.85 2wro91 GLN 36 H -0.08 -0.08 0.11 -0.55 8.47 7.87 2wro91 GLN 36 HA -0.04 0.23 0.52 -0.75 4.36 4.32 2wro91 GLN 36 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 2wro91 GLN 36 HB3 -0.04 0.10 -0.14 -0.04 2.02 1.91 2wro91 GLN 36 HG2 -0.02 -0.01 -0.25 -0.04 2.40 2.08 2wro91 GLN 36 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2wro91 GLN 36 HE21 0.00 -0.02 0.03 -0.04 6.97 6.93 2wro91 GLN 36 HE22 -0.01 0.07 0.01 -0.04 7.69 7.73 2wro91 GLY 37 H -0.03 0.54 -0.28 -0.55 8.43 8.11 2wro91 GLY 37 HA2 -0.03 0.13 0.21 -0.51 4.01 3.82 2wro91 GLY 37 HA3 -0.04 0.13 0.05 -0.51 4.01 3.63