============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 4 0.900 234.136 33.049 -1.796 -99.200 -91.000 TYR 5 0.840 232.590 30.711 -4.580 -99.200 -91.000 TYR 13 0.840 232.147 16.360 -2.642 -99.200 -91.000 TYR 31 0.840 223.740 19.077 -8.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA3 THR 1 HA 0.02 0.06 0.21 -0.75 4.39 3.92 1azkA3 THR 1 HB 0.02 -0.07 -0.11 -0.04 4.32 4.11 1azkA3 THR 1 HG23 0.02 -0.02 -0.36 -0.04 1.22 0.82 1azkA3 GLN 2 H 0.03 0.71 0.24 -0.55 8.47 8.90 1azkA3 GLN 2 HA 0.03 0.11 0.44 -0.75 4.36 4.19 1azkA3 GLN 2 HB2 0.03 -0.13 0.02 -0.04 2.15 2.03 1azkA3 GLN 2 HB3 0.03 0.13 -0.38 -0.04 2.02 1.76 1azkA3 GLN 2 HG2 0.04 0.07 0.02 -0.04 2.40 2.49 1azkA3 GLN 2 HG3 0.03 -0.15 0.11 -0.04 2.39 2.34 1azkA3 GLN 2 HE21 0.05 0.50 0.14 -0.04 6.97 7.63 1azkA3 GLN 2 HE22 0.04 -0.07 -0.01 -0.04 7.69 7.60 1azkA3 SER 3 H 0.03 0.33 0.09 -0.55 8.46 8.36 1azkA3 SER 3 HA 0.01 0.09 0.68 -0.75 4.49 4.52 1azkA3 SER 3 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1azkA3 SER 3 HB3 0.02 0.07 0.19 -0.04 3.93 4.17 1azkA3 HIS 4 H 0.05 0.09 0.07 -0.55 8.41 8.07 1azkA3 HIS 4 HA -0.25 0.05 0.58 -0.75 4.63 4.26 1azkA3 HIS 4 HB2 -0.18 -0.02 0.15 -0.04 3.26 3.17 1azkA3 HIS 4 HB3 -0.22 0.03 0.16 -0.04 3.20 3.12 1azkA3 HIS 4 HD2 -0.30 -0.11 0.11 -0.04 6.97 6.63 1azkA3 HIS 4 HE1 -0.14 0.00 -0.00 -0.04 7.75 7.57 1azkA3 TYR 5 H -0.22 0.65 0.32 -0.55 8.29 8.49 1azkA3 TYR 5 HA -0.13 -0.11 0.24 -0.75 4.56 3.81 1azkA3 TYR 5 HB2 -0.10 0.17 0.26 -0.04 3.06 3.35 1azkA3 TYR 5 HB3 -0.11 -0.06 -0.05 -0.04 2.98 2.72 1azkA3 TYR 5 HD2 -0.17 0.04 -0.12 -0.04 7.15 6.86 1azkA3 TYR 5 HE2 -0.14 -0.00 -0.06 -0.04 6.85 6.61 1azkA3 GLY 6 H 0.04 0.01 0.08 -0.55 8.43 8.01 1azkA3 GLY 6 HA2 0.00 0.13 0.63 -0.51 4.01 4.27 1azkA3 GLY 6 HA3 0.01 0.11 0.22 -0.51 4.01 3.85 1azkA3 GLN 7 H -0.12 0.18 0.08 -0.55 8.47 8.06 1azkA3 GLN 7 HA -0.19 0.03 0.45 -0.75 4.36 3.89 1azkA3 GLN 7 HB2 -0.35 -0.02 0.07 -0.04 2.15 1.80 1azkA3 GLN 7 HB3 -1.04 0.04 0.07 -0.04 2.02 1.04 1azkA3 GLN 7 HG2 -0.88 -0.05 -0.02 -0.04 2.40 1.41 1azkA3 GLN 7 HG3 -0.30 -0.02 -0.01 -0.04 2.39 2.02 1azkA3 GLN 7 HE21 -0.03 0.53 0.06 -0.04 6.97 7.49 1azkA3 GLN 7 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.65 1azkA3 CYS 8 H -0.09 0.58 0.37 -0.55 8.50 8.81 1azkA3 CYS 8 HA 0.16 0.13 0.71 -0.75 4.58 4.83 1azkA3 CYS 8 HB2 0.03 -0.07 -0.28 -0.04 2.97 2.61 1azkA3 CYS 8 HB3 0.06 0.02 0.12 -0.04 2.97 3.13 1azkA3 GLY 9 H 0.06 0.08 0.10 -0.55 8.43 8.12 1azkA3 GLY 9 HA2 0.15 0.11 0.33 -0.51 4.01 4.09 1azkA3 GLY 9 HA3 0.07 0.15 0.74 -0.51 4.01 4.46 1azkA3 GLY 10 H 0.09 0.24 0.07 -0.55 8.43 8.28 1azkA3 GLY 10 HA2 -0.01 0.03 0.25 -0.51 4.01 3.78 1azkA3 GLY 10 HA3 0.00 0.09 0.22 -0.51 4.01 3.82 1azkA3 ILE 11 H -0.12 0.67 0.33 -0.55 8.25 8.58 1azkA3 ILE 11 HA -0.02 -0.01 0.44 -0.75 4.18 3.83 1azkA3 ILE 11 HB -0.27 -0.04 0.10 -0.04 1.89 1.65 1azkA3 ILE 11 HG12 -0.12 0.01 0.06 -0.04 1.49 1.39 1azkA3 ILE 11 HG13 -0.27 0.13 0.06 -0.04 1.21 1.09 1azkA3 ILE 11 HG23 0.06 0.00 -0.07 -0.04 0.93 0.89 1azkA3 ILE 11 HD13 -0.39 -0.01 -0.02 -0.04 0.88 0.42 1azkA3 GLY 12 H 0.04 0.14 0.25 -0.55 8.43 8.31 1azkA3 GLY 12 HA2 0.04 0.01 0.42 -0.51 4.01 3.96 1azkA3 GLY 12 HA3 0.08 0.10 0.40 -0.51 4.01 4.08 1azkA3 TYR 13 H 0.20 0.34 -0.68 -0.55 8.29 7.60 1azkA3 TYR 13 HA 0.02 0.09 0.11 -0.75 4.56 4.03 1azkA3 TYR 13 HB2 0.05 0.13 -0.01 -0.04 3.06 3.19 1azkA3 TYR 13 HB3 0.03 -0.13 0.07 -0.04 2.98 2.92 1azkA3 TYR 13 HD2 0.03 -0.02 -0.11 -0.04 7.15 7.00 1azkA3 TYR 13 HE2 0.02 0.09 -0.23 -0.04 6.85 6.69 1azkA3 SER 14 H -0.04 0.70 0.12 -0.55 8.46 8.69 1azkA3 SER 14 HA -0.03 0.08 0.67 -0.75 4.49 4.46 1azkA3 SER 14 HB2 -0.05 0.04 0.22 -0.04 3.95 4.12 1azkA3 SER 14 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.03 1azkA3 GLY 15 H -0.27 0.44 -0.41 -0.55 8.43 7.63 1azkA3 GLY 15 HA2 -0.34 0.17 0.45 -0.51 4.01 3.78 1azkA3 GLY 15 HA3 -1.12 -0.01 -0.00 -0.51 4.01 2.37 1azkA3 PRO 16 HA -0.02 0.10 0.34 -0.51 4.44 4.34 1azkA3 PRO 16 HB2 0.03 0.01 0.13 -0.04 2.28 2.41 1azkA3 PRO 16 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1azkA3 PRO 16 HG2 0.09 0.02 0.17 -0.04 2.03 2.26 1azkA3 PRO 16 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 1azkA3 PRO 16 HD2 -0.52 0.08 0.09 -0.04 3.68 3.29 1azkA3 PRO 16 HD3 -0.21 0.14 0.15 -0.04 3.65 3.69 1azkA3 THR 17 H 0.06 0.35 0.28 -0.55 8.28 8.43 1azkA3 THR 17 HA 0.18 0.20 0.49 -0.75 4.39 4.51 1azkA3 THR 17 HB 0.08 -0.02 0.17 -0.04 4.32 4.52 1azkA3 THR 17 HG23 0.16 0.08 0.10 -0.04 1.22 1.52 1azkA3 VAL 18 H 0.09 0.61 -0.03 -0.55 8.24 8.37 1azkA3 VAL 18 HA 0.04 0.10 0.41 -0.75 4.13 3.93 1azkA3 VAL 18 HB 0.05 0.00 0.19 -0.04 2.12 2.32 1azkA3 VAL 18 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 1azkA3 VAL 18 HG23 0.04 0.03 -0.04 -0.04 0.95 0.93 1azkA3 CYS 19 H 0.04 0.62 -0.03 -0.55 8.50 8.58 1azkA3 CYS 19 HA 0.03 0.14 0.70 -0.75 4.58 4.69 1azkA3 CYS 19 HB2 0.03 -0.09 -0.15 -0.04 2.97 2.71 1azkA3 CYS 19 HB3 0.03 0.05 -0.05 -0.04 2.97 2.96 1azkA3 ALA 20 H 0.02 0.75 0.04 -0.55 8.40 8.66 1azkA3 ALA 20 HA 0.01 0.10 0.65 -0.75 4.34 4.35 1azkA3 ALA 20 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 1azkA3 SER 21 H 0.01 0.23 0.00 -0.55 8.46 8.16 1azkA3 SER 21 HA 0.01 0.21 0.41 -0.75 4.49 4.37 1azkA3 SER 21 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1azkA3 SER 21 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 1azkA3 GLY 22 H 0.00 0.50 0.15 -0.55 8.43 8.54 1azkA3 GLY 22 HA2 -0.01 -0.05 0.47 -0.51 4.01 3.91 1azkA3 GLY 22 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 1azkA3 THR 23 H -0.00 0.63 0.14 -0.55 8.28 8.50 1azkA3 THR 23 HA -0.00 0.13 0.50 -0.75 4.39 4.27 1azkA3 THR 23 HB 0.02 -0.20 -0.13 -0.04 4.32 3.97 1azkA3 THR 23 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.96 1azkA3 THR 24 H 0.01 0.66 -0.02 -0.55 8.28 8.38 1azkA3 THR 24 HA 0.01 0.14 0.30 -0.75 4.39 4.08 1azkA3 THR 24 HB 0.01 0.03 -0.10 -0.04 4.32 4.22 1azkA3 THR 24 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1azkA3 CYS 25 H 0.01 0.03 0.07 -0.55 8.50 8.06 1azkA3 CYS 25 HA 0.02 -0.09 -0.15 -0.75 4.58 3.60 1azkA3 CYS 25 HB2 0.02 0.09 0.10 -0.04 2.97 3.13 1azkA3 CYS 25 HB3 0.02 -0.01 0.08 -0.04 2.97 3.03 1azkA3 GLN 26 H 0.02 0.52 0.26 -0.55 8.47 8.72 1azkA3 GLN 26 HA 0.01 0.20 0.80 -0.75 4.36 4.61 1azkA3 GLN 26 HB2 0.01 -0.00 -0.05 -0.04 2.15 2.07 1azkA3 GLN 26 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1azkA3 GLN 26 HG2 0.01 0.10 0.04 -0.04 2.40 2.52 1azkA3 GLN 26 HG3 0.01 -0.01 0.12 -0.04 2.39 2.47 1azkA3 GLN 26 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1azkA3 GLN 26 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1azkA3 VAL 27 H 0.01 0.15 0.20 -0.55 8.24 8.04 1azkA3 VAL 27 HA 0.01 0.06 0.56 -0.75 4.13 4.00 1azkA3 VAL 27 HB 0.01 0.04 -0.03 -0.04 2.12 2.09 1azkA3 VAL 27 HG13 0.01 0.02 0.06 -0.04 0.97 1.01 1azkA3 VAL 27 HG23 0.01 0.00 0.09 -0.04 0.95 1.01 1azkA3 LEU 28 H 0.01 0.48 0.48 -0.55 8.37 8.80 1azkA3 LEU 28 HA 0.02 0.14 0.61 -0.75 4.35 4.37 1azkA3 LEU 28 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.53 1azkA3 LEU 28 HB3 0.02 -0.00 0.14 -0.04 1.64 1.76 1azkA3 LEU 28 HG 0.02 0.05 0.01 -0.04 1.64 1.69 1azkA3 LEU 28 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1azkA3 LEU 28 HD23 0.04 0.00 -0.23 -0.04 0.89 0.66 1azkA3 ASN 29 H 0.01 0.48 0.31 -0.55 8.53 8.79 1azkA3 ASN 29 HA 0.01 0.19 0.71 -0.75 4.76 4.91 1azkA3 ASN 29 HB2 0.08 0.02 0.10 -0.04 2.88 3.03 1azkA3 ASN 29 HB3 0.04 0.16 -0.31 -0.04 2.79 2.64 1azkA3 ASN 29 HD21 0.02 0.05 -0.16 -0.04 7.03 6.91 1azkA3 ASN 29 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1azkA3 PRO 30 HA -0.12 0.11 0.35 -0.51 4.44 4.27 1azkA3 PRO 30 HB2 -0.50 0.03 0.06 -0.04 2.28 1.83 1azkA3 PRO 30 HB3 -0.23 0.04 0.12 -0.04 2.02 1.91 1azkA3 PRO 30 HG2 -0.09 0.07 0.09 -0.04 2.03 2.06 1azkA3 PRO 30 HG3 -0.08 0.06 0.09 -0.04 2.03 2.06 1azkA3 PRO 30 HD2 -0.02 0.11 0.21 -0.04 3.68 3.95 1azkA3 PRO 30 HD3 -0.02 0.19 0.22 -0.04 3.65 3.99 1azkA3 TYR 31 H -0.06 0.10 -0.32 -0.55 8.29 7.45 1azkA3 TYR 31 HA 0.00 0.02 0.69 -0.75 4.56 4.53 1azkA3 TYR 31 HB2 -0.04 0.01 -0.06 -0.04 3.06 2.93 1azkA3 TYR 31 HB3 -0.04 0.05 0.04 -0.04 2.98 3.00 1azkA3 TYR 31 HD2 -0.01 0.05 0.01 -0.04 7.15 7.17 1azkA3 TYR 31 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.82 1azkA3 ALA 32 H 0.02 0.36 -0.18 -0.55 8.40 8.06 1azkA3 ALA 32 HA -0.02 0.19 0.77 -0.75 4.34 4.54 1azkA3 ALA 32 HB3 -0.02 -0.00 -0.27 -0.04 1.41 1.08 1azkA3 SER 33 H 0.01 0.72 0.19 -0.55 8.46 8.83 1azkA3 SER 33 HA 0.01 0.08 -0.04 -0.75 4.49 3.78 1azkA3 SER 33 HB2 0.01 -0.02 0.03 -0.04 3.95 3.94 1azkA3 SER 33 HB3 0.02 0.13 -0.16 -0.04 3.93 3.88 1azkA3 GLN 34 H 0.01 0.55 -0.14 -0.55 8.47 8.35 1azkA3 GLN 34 HA -0.01 0.31 0.79 -0.75 4.36 4.69 1azkA3 GLN 34 HB2 0.00 -0.01 -0.56 -0.04 2.15 1.55 1azkA3 GLN 34 HB3 0.03 0.01 -0.14 -0.04 2.02 1.88 1azkA3 GLN 34 HG2 -0.04 0.03 -0.29 -0.04 2.40 2.06 1azkA3 GLN 34 HG3 -0.01 -0.00 -0.22 -0.04 2.39 2.11 1azkA3 GLN 34 HE21 -0.02 0.03 -0.17 -0.04 6.97 6.76 1azkA3 GLN 34 HE22 0.17 0.01 -0.17 -0.04 7.69 7.65 1azkA3 CYS 35 H 0.01 0.76 0.23 -0.55 8.50 8.95 1azkA3 CYS 35 HA 0.01 -0.09 0.49 -0.75 4.58 4.23 1azkA3 CYS 35 HB2 0.01 -0.04 0.16 -0.04 2.97 3.06 1azkA3 CYS 35 HB3 0.01 0.10 -0.00 -0.04 2.97 3.03 1azkA3 LEU 36 H 0.02 0.50 0.31 -0.55 8.37 8.64 1azkA3 LEU 36 HA 0.02 0.16 0.47 -0.75 4.35 4.25 1azkA3 LEU 36 HB2 0.03 -0.05 0.16 -0.04 1.64 1.74 1azkA3 LEU 36 HB3 0.05 0.06 0.09 -0.04 1.64 1.80 1azkA3 LEU 36 HG 0.04 0.06 0.03 -0.04 1.64 1.73 1azkA3 LEU 36 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 1azkA3 LEU 36 HD23 0.07 0.01 -0.00 -0.04 0.89 0.93