============================================================================= 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 -0.326 1.462 0.655 -99.200 -91.000 HIS 22 0.900 3.545 0.551 -3.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo3A12 ALA 1 HA 0.17 -0.01 0.19 -0.75 4.34 3.94 1wo3A12 ALA 1 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1wo3A12 VAL 2 H 0.03 0.09 0.13 -0.55 8.24 7.93 1wo3A12 VAL 2 HA -1.43 0.13 0.39 -0.75 4.13 2.47 1wo3A12 VAL 2 HB -0.17 -0.04 0.12 -0.04 2.12 1.98 1wo3A12 VAL 2 HG13 -0.06 -0.03 -0.02 -0.04 0.97 0.82 1wo3A12 VAL 2 HG23 -0.18 0.01 -0.02 -0.04 0.95 0.73 1wo3A12 SER 3 H -0.08 0.02 -0.26 -0.55 8.46 7.60 1wo3A12 SER 3 HA -0.06 0.07 0.38 -0.75 4.49 4.13 1wo3A12 SER 3 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.87 1wo3A12 SER 3 HB3 -0.02 0.08 -0.06 -0.04 3.93 3.90 1wo3A12 ALA 4 H -0.04 0.23 -0.53 -0.55 8.40 7.51 1wo3A12 ALA 4 HA -0.01 0.19 0.77 -0.75 4.34 4.53 1wo3A12 ALA 4 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1wo3A12 CYS 5 H -0.11 0.32 -0.47 -0.55 8.50 7.70 1wo3A12 CYS 5 HA 0.07 0.02 0.53 -0.75 4.58 4.45 1wo3A12 CYS 5 HB2 -0.50 -0.08 0.12 -0.04 2.97 2.47 1wo3A12 CYS 5 HB3 -0.16 0.12 0.16 -0.04 2.97 3.05 1wo3A12 ALA 6 H 0.06 0.09 0.20 -0.55 8.40 8.20 1wo3A12 ALA 6 HA 0.01 0.19 0.64 -0.75 4.34 4.42 1wo3A12 ALA 6 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1wo3A12 LEU 7 H 0.05 -0.06 -0.01 -0.55 8.37 7.80 1wo3A12 LEU 7 HA 0.00 0.14 0.48 -0.75 4.35 4.22 1wo3A12 LEU 7 HB2 0.05 -0.10 0.09 -0.04 1.64 1.63 1wo3A12 LEU 7 HB3 -0.01 0.12 -0.07 -0.04 1.64 1.63 1wo3A12 LEU 7 HG 0.00 -0.04 0.00 -0.04 1.64 1.57 1wo3A12 LEU 7 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 1wo3A12 LEU 7 HD23 -0.05 0.03 0.00 -0.04 0.89 0.83 1wo3A12 PRO 8 HA -0.00 0.05 0.48 -0.51 4.44 4.46 1wo3A12 PRO 8 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1wo3A12 PRO 8 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1wo3A12 PRO 8 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1wo3A12 PRO 8 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 1wo3A12 PRO 8 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1wo3A12 PRO 8 HD3 -0.00 0.25 0.27 -0.04 3.65 4.12 1wo3A12 LYS 9 H -0.00 0.14 0.16 -0.55 8.42 8.17 1wo3A12 LYS 9 HA 0.00 -0.01 0.30 -0.75 4.32 3.86 1wo3A12 LYS 9 HB2 -0.00 0.21 -0.20 -0.04 1.87 1.84 1wo3A12 LYS 9 HB3 0.00 0.04 0.19 -0.04 1.79 1.98 1wo3A12 LYS 9 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1wo3A12 LYS 9 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.35 1wo3A12 LYS 9 HD2 0.00 0.01 0.01 -0.04 1.69 1.66 1wo3A12 LYS 9 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1wo3A12 LYS 9 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1wo3A12 LYS 9 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1wo3A12 CYS 10 H 0.01 0.13 -0.44 -0.55 8.50 7.66 1wo3A12 CYS 10 HA 0.02 0.13 0.28 -0.75 4.58 4.26 1wo3A12 CYS 10 HB2 0.05 0.18 -0.09 -0.04 2.97 3.07 1wo3A12 CYS 10 HB3 0.09 -0.12 0.01 -0.04 2.97 2.91 1wo3A12 ALA 11 H 0.03 0.02 -0.11 -0.55 8.40 7.80 1wo3A12 ALA 11 HA 0.08 0.01 0.33 -0.75 4.34 4.01 1wo3A12 ALA 11 HB3 0.01 -0.06 0.03 -0.04 1.41 1.36 1wo3A12 ALA 12 H 0.05 -0.10 0.17 -0.55 8.40 7.97 1wo3A12 ALA 12 HA 0.03 0.33 0.86 -0.75 4.34 4.81 1wo3A12 ALA 12 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 1wo3A12 ALA 13 H 0.02 -0.25 0.09 -0.55 8.40 7.72 1wo3A12 ALA 13 HA 0.01 0.17 0.35 -0.75 4.34 4.12 1wo3A12 ALA 13 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 1wo3A12 ALA 14 H 0.01 0.02 0.04 -0.55 8.40 7.92 1wo3A12 ALA 14 HA 0.00 -0.00 0.31 -0.75 4.34 3.90 1wo3A12 ALA 14 HB3 0.00 0.10 0.09 -0.04 1.41 1.56 1wo3A12 ASN 15 H 0.02 0.00 -0.04 -0.55 8.53 7.97 1wo3A12 ASN 15 HA 0.01 0.24 0.87 -0.75 4.76 5.12 1wo3A12 ASN 15 HB2 0.01 0.11 -0.24 -0.04 2.88 2.71 1wo3A12 ASN 15 HB3 0.02 -0.15 0.15 -0.04 2.79 2.77 1wo3A12 ASN 15 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1wo3A12 ASN 15 HD22 0.01 0.11 -0.07 -0.04 7.74 7.75 1wo3A12 VAL 16 H 0.02 0.32 0.07 -0.55 8.24 8.10 1wo3A12 VAL 16 HA 0.11 0.01 0.41 -0.75 4.13 3.90 1wo3A12 VAL 16 HB 0.03 0.06 0.17 -0.04 2.12 2.33 1wo3A12 VAL 16 HG13 0.06 0.03 -0.08 -0.04 0.97 0.95 1wo3A12 VAL 16 HG23 0.03 -0.04 0.12 -0.04 0.95 1.02 1wo3A12 ALA 17 H 0.01 0.09 -0.32 -0.55 8.40 7.63 1wo3A12 ALA 17 HA -0.03 0.12 0.37 -0.75 4.34 4.04 1wo3A12 ALA 17 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1wo3A12 ALA 18 H -0.00 0.11 -0.14 -0.55 8.40 7.83 1wo3A12 ALA 18 HA -0.05 0.10 0.36 -0.75 4.34 4.00 1wo3A12 ALA 18 HB3 0.03 -0.03 0.09 -0.04 1.41 1.46 1wo3A12 HIS 19 H 0.04 0.16 -0.66 -0.55 8.41 7.41 1wo3A12 HIS 19 HA -0.04 0.19 0.66 -0.75 4.63 4.69 1wo3A12 HIS 19 HB2 0.06 -0.05 -0.05 -0.04 3.26 3.19 1wo3A12 HIS 19 HB3 -0.01 -0.06 0.17 -0.04 3.20 3.25 1wo3A12 HIS 19 HD2 0.17 0.00 -0.06 -0.04 6.97 7.05 1wo3A12 HIS 19 HE1 0.02 0.22 -0.54 -0.04 7.75 7.41 1wo3A12 MET 20 H -0.12 0.73 0.28 -0.55 8.47 8.81 1wo3A12 MET 20 HA -0.53 0.24 0.43 -0.75 4.52 3.90 1wo3A12 MET 20 HB2 -0.04 -0.11 0.14 -0.04 2.15 2.09 1wo3A12 MET 20 HB3 -0.11 -0.00 -0.00 -0.04 2.03 1.88 1wo3A12 MET 20 HG2 -0.05 -0.06 -0.01 -0.04 2.63 2.47 1wo3A12 MET 20 HG3 -0.11 0.14 0.12 -0.04 2.56 2.67 1wo3A12 MET 20 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1wo3A12 THR 21 H -0.33 0.25 -0.76 -0.55 8.28 6.89 1wo3A12 THR 21 HA -0.14 -0.02 0.28 -0.75 4.39 3.76 1wo3A12 THR 21 HB -0.16 0.10 0.06 -0.04 4.32 4.27 1wo3A12 THR 21 HG23 -0.43 -0.04 -0.13 -0.04 1.22 0.58 1wo3A12 HIS 22 H -0.66 0.40 -0.42 -0.55 8.41 7.19 1wo3A12 HIS 22 HA -0.05 0.17 0.88 -0.75 4.63 4.88 1wo3A12 HIS 22 HB2 -0.03 -0.06 -0.04 -0.04 3.26 3.09 1wo3A12 HIS 22 HB3 -0.03 0.00 -0.04 -0.04 3.20 3.10 1wo3A12 HIS 22 HD2 -0.10 -0.12 0.07 -0.04 6.97 6.77 1wo3A12 HIS 22 HE1 0.02 0.03 0.09 -0.04 7.75 7.85 1wo3A12 CYS 23 H -0.14 0.34 0.08 -0.55 8.50 8.24 1wo3A12 CYS 23 HA 0.04 0.02 0.64 -0.75 4.58 4.53 1wo3A12 CYS 23 HB2 -0.71 0.02 -0.05 -0.04 2.97 2.20 1wo3A12 CYS 23 HB3 0.02 0.03 -0.04 -0.04 2.97 2.93 1wo3A12 ALA 24 H 0.00 0.13 0.17 -0.55 8.40 8.16 1wo3A12 ALA 24 HA -0.01 0.10 0.44 -0.75 4.34 4.11 1wo3A12 ALA 24 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 1wo3A12 LYS 25 H 0.02 0.09 0.07 -0.55 8.42 8.04 1wo3A12 LYS 25 HA 0.01 0.28 0.74 -0.75 4.32 4.60 1wo3A12 LYS 25 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1wo3A12 LYS 25 HB3 0.01 0.00 0.10 -0.04 1.79 1.87 1wo3A12 LYS 25 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1wo3A12 LYS 25 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1wo3A12 LYS 25 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1wo3A12 LYS 25 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1wo3A12 LYS 25 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1wo3A12 LYS 25 HE3 0.00 0.00 0.01 -0.04 2.99 2.97