============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 19 0.900 -0.575 1.168 0.364 -99.200 -91.000 HIS 22 0.900 3.252 0.566 -4.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo3A1 ALA 1 HA 0.15 -0.02 0.17 -0.75 4.34 3.88 1wo3A1 ALA 1 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1wo3A1 VAL 2 H 0.00 0.11 0.12 -0.55 8.24 7.92 1wo3A1 VAL 2 HA -1.04 0.07 0.43 -0.75 4.13 2.84 1wo3A1 VAL 2 HB -0.11 -0.06 0.12 -0.04 2.12 2.03 1wo3A1 VAL 2 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.89 1wo3A1 VAL 2 HG23 -0.14 -0.01 0.03 -0.04 0.95 0.79 1wo3A1 SER 3 H -0.06 0.03 -0.19 -0.55 8.46 7.69 1wo3A1 SER 3 HA -0.05 0.09 0.40 -0.75 4.49 4.17 1wo3A1 SER 3 HB2 -0.02 0.01 -0.00 -0.04 3.95 3.90 1wo3A1 SER 3 HB3 -0.02 0.07 0.03 -0.04 3.93 3.97 1wo3A1 ALA 4 H -0.04 0.12 -0.55 -0.55 8.40 7.39 1wo3A1 ALA 4 HA -0.01 0.22 0.83 -0.75 4.34 4.62 1wo3A1 ALA 4 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1wo3A1 CYS 5 H -0.11 0.27 -0.41 -0.55 8.50 7.70 1wo3A1 CYS 5 HA 0.14 -0.04 0.42 -0.75 4.58 4.36 1wo3A1 CYS 5 HB2 -0.70 -0.14 0.16 -0.04 2.97 2.26 1wo3A1 CYS 5 HB3 -0.15 0.13 0.16 -0.04 2.97 3.08 1wo3A1 ALA 6 H 0.15 -0.04 0.24 -0.55 8.40 8.20 1wo3A1 ALA 6 HA 0.03 0.24 0.81 -0.75 4.34 4.66 1wo3A1 ALA 6 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 1wo3A1 LEU 7 H 0.10 -0.14 0.07 -0.55 8.37 7.85 1wo3A1 LEU 7 HA 0.01 0.16 0.43 -0.75 4.35 4.19 1wo3A1 LEU 7 HB2 0.08 -0.14 -0.02 -0.04 1.64 1.52 1wo3A1 LEU 7 HB3 -0.04 0.14 -0.14 -0.04 1.64 1.56 1wo3A1 LEU 7 HG 0.02 -0.07 -0.02 -0.04 1.64 1.52 1wo3A1 LEU 7 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.60 1wo3A1 LEU 7 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.82 1wo3A1 PRO 8 HA -0.00 0.08 0.35 -0.51 4.44 4.36 1wo3A1 PRO 8 HB2 -0.01 0.04 0.23 -0.04 2.28 2.50 1wo3A1 PRO 8 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1wo3A1 PRO 8 HG2 -0.03 0.07 0.07 -0.04 2.03 2.11 1wo3A1 PRO 8 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 1wo3A1 PRO 8 HD2 -0.04 0.05 0.11 -0.04 3.68 3.77 1wo3A1 PRO 8 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1wo3A1 LYS 9 H 0.01 0.67 0.15 -0.55 8.42 8.70 1wo3A1 LYS 9 HA -0.00 -0.09 0.33 -0.75 4.32 3.80 1wo3A1 LYS 9 HB2 0.00 0.22 0.09 -0.04 1.87 2.15 1wo3A1 LYS 9 HB3 0.00 -0.04 -0.06 -0.04 1.79 1.64 1wo3A1 LYS 9 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1wo3A1 LYS 9 HG3 -0.00 -0.07 -0.29 -0.04 1.46 1.05 1wo3A1 LYS 9 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 1wo3A1 LYS 9 HD3 -0.00 0.08 -0.15 -0.04 1.68 1.56 1wo3A1 LYS 9 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1wo3A1 LYS 9 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1wo3A1 CYS 10 H 0.03 -0.01 0.03 -0.55 8.50 8.01 1wo3A1 CYS 10 HA 0.08 0.33 0.84 -0.75 4.58 5.07 1wo3A1 CYS 10 HB2 0.34 -0.19 0.09 -0.04 2.97 3.17 1wo3A1 CYS 10 HB3 0.42 0.13 -0.03 -0.04 2.97 3.45 1wo3A1 ALA 11 H 0.05 0.03 0.09 -0.55 8.40 8.04 1wo3A1 ALA 11 HA 0.06 0.08 0.38 -0.75 4.34 4.11 1wo3A1 ALA 11 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 1wo3A1 ALA 12 H 0.04 0.24 0.25 -0.55 8.40 8.39 1wo3A1 ALA 12 HA 0.01 0.19 0.66 -0.75 4.34 4.45 1wo3A1 ALA 12 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 1wo3A1 ALA 13 H 0.01 -0.17 -0.50 -0.55 8.40 7.20 1wo3A1 ALA 13 HA 0.01 0.14 0.29 -0.75 4.34 4.03 1wo3A1 ALA 13 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 1wo3A1 ALA 14 H 0.00 0.14 -0.06 -0.55 8.40 7.94 1wo3A1 ALA 14 HA -0.00 0.00 0.30 -0.75 4.34 3.89 1wo3A1 ALA 14 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 1wo3A1 ASN 15 H 0.02 0.02 -0.12 -0.55 8.53 7.90 1wo3A1 ASN 15 HA 0.01 0.22 0.87 -0.75 4.76 5.11 1wo3A1 ASN 15 HB2 0.02 0.14 -0.28 -0.04 2.88 2.71 1wo3A1 ASN 15 HB3 0.02 -0.10 0.09 -0.04 2.79 2.77 1wo3A1 ASN 15 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 1wo3A1 ASN 15 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1wo3A1 VAL 16 H 0.02 0.32 0.07 -0.55 8.24 8.10 1wo3A1 VAL 16 HA 0.11 0.01 0.45 -0.75 4.13 3.94 1wo3A1 VAL 16 HB 0.03 0.07 0.17 -0.04 2.12 2.35 1wo3A1 VAL 16 HG13 0.06 0.03 -0.09 -0.04 0.97 0.93 1wo3A1 VAL 16 HG23 0.03 -0.03 0.10 -0.04 0.95 1.02 1wo3A1 ALA 17 H 0.01 0.12 -0.14 -0.55 8.40 7.85 1wo3A1 ALA 17 HA -0.03 0.13 0.34 -0.75 4.34 4.02 1wo3A1 ALA 17 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1wo3A1 ALA 18 H 0.00 0.05 -0.30 -0.55 8.40 7.61 1wo3A1 ALA 18 HA -0.05 0.12 0.31 -0.75 4.34 3.97 1wo3A1 ALA 18 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1wo3A1 HIS 19 H 0.04 0.14 -0.73 -0.55 8.41 7.32 1wo3A1 HIS 19 HA -0.02 0.15 0.67 -0.75 4.63 4.67 1wo3A1 HIS 19 HB2 0.06 -0.18 0.07 -0.04 3.26 3.17 1wo3A1 HIS 19 HB3 -0.01 0.01 0.24 -0.04 3.20 3.39 1wo3A1 HIS 19 HD2 0.17 -0.01 -0.03 -0.04 6.97 7.06 1wo3A1 HIS 19 HE1 0.02 0.27 -0.40 -0.04 7.75 7.59 1wo3A1 MET 20 H -0.13 0.72 0.22 -0.55 8.47 8.73 1wo3A1 MET 20 HA -0.55 0.00 0.20 -0.75 4.52 3.42 1wo3A1 MET 20 HB2 -0.05 -0.10 0.06 -0.04 2.15 2.02 1wo3A1 MET 20 HB3 -0.11 0.03 -0.08 -0.04 2.03 1.84 1wo3A1 MET 20 HG2 -0.08 0.08 -0.02 -0.04 2.63 2.57 1wo3A1 MET 20 HG3 -0.11 0.03 -0.05 -0.04 2.56 2.39 1wo3A1 MET 20 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1wo3A1 THR 21 H -0.34 0.23 -0.79 -0.55 8.28 6.84 1wo3A1 THR 21 HA -0.15 -0.01 0.29 -0.75 4.39 3.77 1wo3A1 THR 21 HB -0.16 0.08 0.04 -0.04 4.32 4.25 1wo3A1 THR 21 HG23 -0.44 -0.04 -0.15 -0.04 1.22 0.55 1wo3A1 HIS 22 H -0.68 0.32 -0.42 -0.55 8.41 7.08 1wo3A1 HIS 22 HA -0.05 0.17 0.90 -0.75 4.63 4.90 1wo3A1 HIS 22 HB2 -0.03 -0.06 -0.05 -0.04 3.26 3.08 1wo3A1 HIS 22 HB3 -0.03 -0.00 -0.04 -0.04 3.20 3.09 1wo3A1 HIS 22 HD2 -0.09 -0.15 0.05 -0.04 6.97 6.73 1wo3A1 HIS 22 HE1 0.02 -0.00 0.08 -0.04 7.75 7.80 1wo3A1 CYS 23 H -0.15 0.23 0.08 -0.55 8.50 8.11 1wo3A1 CYS 23 HA 0.04 0.10 0.52 -0.75 4.58 4.48 1wo3A1 CYS 23 HB2 -0.70 0.05 -0.13 -0.04 2.97 2.15 1wo3A1 CYS 23 HB3 0.02 -0.07 0.09 -0.04 2.97 2.97 1wo3A1 ALA 24 H 0.03 0.03 0.11 -0.55 8.40 8.02 1wo3A1 ALA 24 HA 0.02 0.00 0.34 -0.75 4.34 3.95 1wo3A1 ALA 24 HB3 -0.02 0.08 0.04 -0.04 1.41 1.46 1wo3A1 LYS 25 H 0.01 0.15 -0.06 -0.55 8.42 7.97 1wo3A1 LYS 25 HA -0.00 0.16 0.37 -0.75 4.32 4.10 1wo3A1 LYS 25 HB2 -0.01 0.26 -0.45 -0.04 1.87 1.63 1wo3A1 LYS 25 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.65 1wo3A1 LYS 25 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 1wo3A1 LYS 25 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1wo3A1 LYS 25 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1wo3A1 LYS 25 HD3 0.00 0.09 -0.03 -0.04 1.68 1.70 1wo3A1 LYS 25 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1wo3A1 LYS 25 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94