============================================================================= 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 -0.362 1.419 0.697 -99.200 -91.000 HIS 22 0.900 3.381 0.453 -3.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo3A10 ALA 1 HA 0.17 -0.06 0.22 -0.75 4.34 3.91 1wo3A10 ALA 1 HB3 0.03 -0.01 0.03 -0.04 1.41 1.41 1wo3A10 VAL 2 H -0.04 0.08 0.12 -0.55 8.24 7.85 1wo3A10 VAL 2 HA -1.03 0.11 0.38 -0.75 4.13 2.84 1wo3A10 VAL 2 HB -0.17 -0.05 0.06 -0.04 2.12 1.91 1wo3A10 VAL 2 HG13 -0.06 -0.03 -0.04 -0.04 0.97 0.80 1wo3A10 VAL 2 HG23 -0.14 0.00 -0.04 -0.04 0.95 0.73 1wo3A10 SER 3 H -0.08 0.01 -0.32 -0.55 8.46 7.53 1wo3A10 SER 3 HA -0.05 0.08 0.39 -0.75 4.49 4.15 1wo3A10 SER 3 HB2 -0.03 -0.09 0.06 -0.04 3.95 3.86 1wo3A10 SER 3 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.87 1wo3A10 ALA 4 H -0.04 0.25 -0.46 -0.55 8.40 7.60 1wo3A10 ALA 4 HA -0.01 0.20 0.83 -0.75 4.34 4.60 1wo3A10 ALA 4 HB3 0.01 -0.01 0.04 -0.04 1.41 1.42 1wo3A10 CYS 5 H -0.10 0.26 -0.42 -0.55 8.50 7.69 1wo3A10 CYS 5 HA 0.10 0.06 0.51 -0.75 4.58 4.50 1wo3A10 CYS 5 HB2 -0.57 -0.07 0.08 -0.04 2.97 2.37 1wo3A10 CYS 5 HB3 -0.15 0.13 0.13 -0.04 2.97 3.03 1wo3A10 ALA 6 H 0.09 0.02 0.20 -0.55 8.40 8.16 1wo3A10 ALA 6 HA 0.02 0.23 0.84 -0.75 4.34 4.67 1wo3A10 ALA 6 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1wo3A10 LEU 7 H 0.07 -0.11 0.10 -0.55 8.37 7.88 1wo3A10 LEU 7 HA 0.00 0.13 0.43 -0.75 4.35 4.17 1wo3A10 LEU 7 HB2 0.06 -0.11 0.10 -0.04 1.64 1.65 1wo3A10 LEU 7 HB3 -0.03 0.11 -0.09 -0.04 1.64 1.59 1wo3A10 LEU 7 HG 0.01 -0.05 0.03 -0.04 1.64 1.58 1wo3A10 LEU 7 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 1wo3A10 LEU 7 HD23 -0.05 0.03 0.02 -0.04 0.89 0.85 1wo3A10 PRO 8 HA -0.00 0.06 0.51 -0.51 4.44 4.50 1wo3A10 PRO 8 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1wo3A10 PRO 8 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1wo3A10 PRO 8 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1wo3A10 PRO 8 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1wo3A10 PRO 8 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1wo3A10 PRO 8 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 1wo3A10 LYS 9 H -0.00 0.16 0.15 -0.55 8.42 8.17 1wo3A10 LYS 9 HA 0.00 0.01 0.29 -0.75 4.32 3.87 1wo3A10 LYS 9 HB2 -0.00 -0.07 -0.24 -0.04 1.87 1.51 1wo3A10 LYS 9 HB3 -0.00 0.14 0.11 -0.04 1.79 2.00 1wo3A10 LYS 9 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1wo3A10 LYS 9 HG3 0.00 0.06 0.07 -0.04 1.46 1.55 1wo3A10 LYS 9 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1wo3A10 LYS 9 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 1wo3A10 LYS 9 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1wo3A10 LYS 9 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1wo3A10 CYS 10 H 0.01 0.14 -0.46 -0.55 8.50 7.65 1wo3A10 CYS 10 HA 0.02 0.15 0.28 -0.75 4.58 4.28 1wo3A10 CYS 10 HB2 0.05 0.21 -0.12 -0.04 2.97 3.07 1wo3A10 CYS 10 HB3 0.09 -0.09 -0.04 -0.04 2.97 2.89 1wo3A10 ALA 11 H 0.02 0.07 -0.11 -0.55 8.40 7.83 1wo3A10 ALA 11 HA 0.04 -0.11 0.36 -0.75 4.34 3.88 1wo3A10 ALA 11 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1wo3A10 ALA 12 H 0.05 0.00 0.24 -0.55 8.40 8.14 1wo3A10 ALA 12 HA 0.03 0.27 0.70 -0.75 4.34 4.58 1wo3A10 ALA 12 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1wo3A10 ALA 13 H 0.02 -0.21 0.04 -0.55 8.40 7.71 1wo3A10 ALA 13 HA 0.01 0.17 0.31 -0.75 4.34 4.07 1wo3A10 ALA 13 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1wo3A10 ALA 14 H 0.01 0.02 0.01 -0.55 8.40 7.90 1wo3A10 ALA 14 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1wo3A10 ALA 14 HB3 0.00 0.07 -0.02 -0.04 1.41 1.42 1wo3A10 ASN 15 H 0.02 0.02 -0.08 -0.55 8.53 7.95 1wo3A10 ASN 15 HA 0.01 0.23 0.88 -0.75 4.76 5.13 1wo3A10 ASN 15 HB2 0.02 0.14 -0.26 -0.04 2.88 2.74 1wo3A10 ASN 15 HB3 0.02 -0.10 0.13 -0.04 2.79 2.79 1wo3A10 ASN 15 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1wo3A10 ASN 15 HD22 0.00 0.08 -0.01 -0.04 7.74 7.78 1wo3A10 VAL 16 H 0.02 0.32 0.06 -0.55 8.24 8.09 1wo3A10 VAL 16 HA 0.11 -0.00 0.41 -0.75 4.13 3.89 1wo3A10 VAL 16 HB 0.03 0.05 0.18 -0.04 2.12 2.33 1wo3A10 VAL 16 HG13 0.06 0.04 -0.09 -0.04 0.97 0.93 1wo3A10 VAL 16 HG23 0.03 -0.00 0.11 -0.04 0.95 1.04 1wo3A10 ALA 17 H 0.01 0.11 -0.21 -0.55 8.40 7.76 1wo3A10 ALA 17 HA -0.03 0.11 0.35 -0.75 4.34 4.02 1wo3A10 ALA 17 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1wo3A10 ALA 18 H 0.00 0.07 -0.22 -0.55 8.40 7.71 1wo3A10 ALA 18 HA -0.05 0.09 0.36 -0.75 4.34 3.98 1wo3A10 ALA 18 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1wo3A10 HIS 19 H 0.04 0.20 -0.64 -0.55 8.41 7.46 1wo3A10 HIS 19 HA -0.06 0.17 0.68 -0.75 4.63 4.67 1wo3A10 HIS 19 HB2 0.06 -0.05 -0.04 -0.04 3.26 3.19 1wo3A10 HIS 19 HB3 -0.01 -0.04 0.17 -0.04 3.20 3.28 1wo3A10 HIS 19 HD2 0.18 -0.02 -0.05 -0.04 6.97 7.03 1wo3A10 HIS 19 HE1 0.02 0.32 -0.32 -0.04 7.75 7.73 1wo3A10 MET 20 H -0.12 0.73 0.25 -0.55 8.47 8.78 1wo3A10 MET 20 HA -0.54 0.20 0.33 -0.75 4.52 3.76 1wo3A10 MET 20 HB2 -0.05 -0.07 0.10 -0.04 2.15 2.10 1wo3A10 MET 20 HB3 -0.11 0.01 -0.07 -0.04 2.03 1.82 1wo3A10 MET 20 HG2 -0.07 -0.01 -0.02 -0.04 2.63 2.48 1wo3A10 MET 20 HG3 -0.11 0.21 0.10 -0.04 2.56 2.72 1wo3A10 MET 20 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 1wo3A10 THR 21 H -0.33 0.27 -0.79 -0.55 8.28 6.88 1wo3A10 THR 21 HA -0.14 -0.01 0.27 -0.75 4.39 3.76 1wo3A10 THR 21 HB -0.16 0.10 0.05 -0.04 4.32 4.28 1wo3A10 THR 21 HG23 -0.41 -0.04 -0.13 -0.04 1.22 0.60 1wo3A10 HIS 22 H -0.66 0.42 -0.43 -0.55 8.41 7.20 1wo3A10 HIS 22 HA -0.05 0.18 0.90 -0.75 4.63 4.90 1wo3A10 HIS 22 HB2 -0.03 -0.06 -0.03 -0.04 3.26 3.11 1wo3A10 HIS 22 HB3 -0.03 0.01 -0.03 -0.04 3.20 3.11 1wo3A10 HIS 22 HD2 -0.10 -0.12 0.07 -0.04 6.97 6.77 1wo3A10 HIS 22 HE1 0.02 0.01 0.11 -0.04 7.75 7.85 1wo3A10 CYS 23 H -0.15 0.36 0.06 -0.55 8.50 8.22 1wo3A10 CYS 23 HA 0.04 0.06 0.62 -0.75 4.58 4.55 1wo3A10 CYS 23 HB2 -0.71 0.03 -0.03 -0.04 2.97 2.23 1wo3A10 CYS 23 HB3 0.02 0.04 0.10 -0.04 2.97 3.08 1wo3A10 ALA 24 H -0.01 0.39 0.03 -0.55 8.40 8.26 1wo3A10 ALA 24 HA -0.02 0.18 0.75 -0.75 4.34 4.50 1wo3A10 ALA 24 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.35 1wo3A10 LYS 25 H 0.01 0.13 -0.08 -0.55 8.42 7.93 1wo3A10 LYS 25 HA 0.00 0.27 0.73 -0.75 4.32 4.57 1wo3A10 LYS 25 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1wo3A10 LYS 25 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1wo3A10 LYS 25 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 1wo3A10 LYS 25 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1wo3A10 LYS 25 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1wo3A10 LYS 25 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1wo3A10 LYS 25 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 1wo3A10 LYS 25 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96