============================================================================= 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 0.900 234.563 32.253 -0.512 -99.200 -91.000 TYR 5 0.840 231.906 31.884 -3.518 -99.200 -91.000 TYR 13 0.840 232.478 16.674 -3.880 -99.200 -91.000 TYR 31 0.840 223.473 19.326 -7.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA8 THR 1 HA 0.03 0.20 0.22 -0.75 4.39 4.09 1azkA8 THR 1 HB 0.02 -0.09 -0.07 -0.04 4.32 4.14 1azkA8 THR 1 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1azkA8 GLN 2 H 0.03 0.38 0.04 -0.55 8.47 8.37 1azkA8 GLN 2 HA 0.03 0.05 0.30 -0.75 4.36 3.98 1azkA8 GLN 2 HB2 0.04 0.06 -0.28 -0.04 2.15 1.92 1azkA8 GLN 2 HB3 0.02 0.02 -0.03 -0.04 2.02 1.98 1azkA8 GLN 2 HG2 0.05 0.22 0.16 -0.04 2.40 2.79 1azkA8 GLN 2 HG3 0.01 -0.16 0.06 -0.04 2.39 2.26 1azkA8 GLN 2 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1azkA8 GLN 2 HE22 0.04 0.10 0.06 -0.04 7.69 7.84 1azkA8 SER 3 H 0.02 0.16 0.10 -0.55 8.46 8.19 1azkA8 SER 3 HA 0.01 0.09 0.74 -0.75 4.49 4.59 1azkA8 SER 3 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1azkA8 SER 3 HB3 0.02 0.07 0.11 -0.04 3.93 4.09 1azkA8 HIS 4 H 0.05 0.11 0.15 -0.55 8.41 8.17 1azkA8 HIS 4 HA -0.16 0.09 0.35 -0.75 4.63 4.16 1azkA8 HIS 4 HB2 -0.19 -0.01 0.19 -0.04 3.26 3.21 1azkA8 HIS 4 HB3 -0.31 0.01 0.10 -0.04 3.20 2.96 1azkA8 HIS 4 HD2 -0.20 -0.10 0.08 -0.04 6.97 6.71 1azkA8 HIS 4 HE1 -0.30 -0.02 0.04 -0.04 7.75 7.42 1azkA8 TYR 5 H -0.62 0.65 0.28 -0.55 8.29 8.05 1azkA8 TYR 5 HA -0.20 -0.03 0.15 -0.75 4.56 3.73 1azkA8 TYR 5 HB2 -0.10 0.13 0.04 -0.04 3.06 3.09 1azkA8 TYR 5 HB3 -0.12 -0.04 0.12 -0.04 2.98 2.89 1azkA8 TYR 5 HD2 -0.19 0.01 -0.09 -0.04 7.15 6.85 1azkA8 TYR 5 HE2 -0.07 -0.00 -0.02 -0.04 6.85 6.72 1azkA8 GLY 6 H -0.00 0.32 -0.46 -0.55 8.43 7.74 1azkA8 GLY 6 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1azkA8 GLY 6 HA3 -0.01 0.10 0.24 -0.51 4.01 3.84 1azkA8 GLN 7 H -0.15 0.14 0.13 -0.55 8.47 8.05 1azkA8 GLN 7 HA -0.16 -0.01 0.35 -0.75 4.36 3.79 1azkA8 GLN 7 HB2 -0.24 -0.01 0.05 -0.04 2.15 1.91 1azkA8 GLN 7 HB3 -0.70 -0.00 0.19 -0.04 2.02 1.47 1azkA8 GLN 7 HG2 -0.69 -0.07 -0.13 -0.04 2.40 1.47 1azkA8 GLN 7 HG3 -0.20 0.03 -0.08 -0.04 2.39 2.10 1azkA8 GLN 7 HE21 0.06 0.58 0.18 -0.04 6.97 7.75 1azkA8 GLN 7 HE22 0.19 -0.09 0.08 -0.04 7.69 7.83 1azkA8 CYS 8 H -0.09 0.25 0.06 -0.55 8.50 8.17 1azkA8 CYS 8 HA 0.02 0.18 0.81 -0.75 4.58 4.85 1azkA8 CYS 8 HB2 0.01 0.03 0.22 -0.04 2.97 3.19 1azkA8 CYS 8 HB3 0.03 -0.01 0.08 -0.04 2.97 3.03 1azkA8 GLY 9 H -0.01 0.25 -0.10 -0.55 8.43 8.02 1azkA8 GLY 9 HA2 0.14 0.23 0.22 -0.51 4.01 4.09 1azkA8 GLY 9 HA3 0.05 0.04 0.73 -0.51 4.01 4.32 1azkA8 GLY 10 H 0.02 0.08 0.01 -0.55 8.43 7.99 1azkA8 GLY 10 HA2 -0.03 -0.00 0.21 -0.51 4.01 3.68 1azkA8 GLY 10 HA3 -0.03 -0.00 0.09 -0.51 4.01 3.56 1azkA8 ILE 11 H -0.18 0.52 0.37 -0.55 8.25 8.41 1azkA8 ILE 11 HA -0.04 -0.03 0.50 -0.75 4.18 3.86 1azkA8 ILE 11 HB -0.41 -0.03 0.14 -0.04 1.89 1.56 1azkA8 ILE 11 HG12 -0.12 -0.00 0.05 -0.04 1.49 1.38 1azkA8 ILE 11 HG13 -0.25 0.08 0.08 -0.04 1.21 1.07 1azkA8 ILE 11 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.88 1azkA8 ILE 11 HD13 -0.37 -0.02 -0.01 -0.04 0.88 0.44 1azkA8 GLY 12 H 0.03 0.16 0.20 -0.55 8.43 8.27 1azkA8 GLY 12 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 1azkA8 GLY 12 HA3 0.09 0.08 0.33 -0.51 4.01 4.01 1azkA8 TYR 13 H 0.21 0.42 -0.60 -0.55 8.29 7.77 1azkA8 TYR 13 HA 0.03 -0.02 0.11 -0.75 4.56 3.93 1azkA8 TYR 13 HB2 0.06 0.14 0.12 -0.04 3.06 3.34 1azkA8 TYR 13 HB3 0.03 -0.01 0.25 -0.04 2.98 3.21 1azkA8 TYR 13 HD2 0.03 -0.01 0.04 -0.04 7.15 7.18 1azkA8 TYR 13 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 1azkA8 SER 14 H -0.08 0.45 0.44 -0.55 8.46 8.71 1azkA8 SER 14 HA -0.00 0.08 0.54 -0.75 4.49 4.36 1azkA8 SER 14 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.01 1azkA8 SER 14 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 1azkA8 GLY 15 H -0.56 0.00 -0.55 -0.55 8.43 6.77 1azkA8 GLY 15 HA2 -0.19 0.07 0.27 -0.51 4.01 3.65 1azkA8 GLY 15 HA3 -0.51 0.01 0.22 -0.51 4.01 3.22 1azkA8 PRO 16 HA 0.04 0.08 0.33 -0.51 4.44 4.39 1azkA8 PRO 16 HB2 0.02 0.01 0.22 -0.04 2.28 2.49 1azkA8 PRO 16 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 1azkA8 PRO 16 HG2 0.02 0.14 0.13 -0.04 2.03 2.27 1azkA8 PRO 16 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.09 1azkA8 PRO 16 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 1azkA8 PRO 16 HD3 -0.04 0.14 0.22 -0.04 3.65 3.93 1azkA8 THR 17 H 0.15 0.55 0.06 -0.55 8.28 8.50 1azkA8 THR 17 HA 0.08 0.24 0.23 -0.75 4.39 4.19 1azkA8 THR 17 HB 0.05 -0.15 -0.10 -0.04 4.32 4.09 1azkA8 THR 17 HG23 0.20 0.02 -0.16 -0.04 1.22 1.24 1azkA8 VAL 18 H 0.04 0.37 -0.51 -0.55 8.24 7.59 1azkA8 VAL 18 HA 0.03 -0.04 0.47 -0.75 4.13 3.84 1azkA8 VAL 18 HB 0.02 0.08 0.17 -0.04 2.12 2.35 1azkA8 VAL 18 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1azkA8 VAL 18 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 1azkA8 CYS 19 H 0.02 0.10 0.21 -0.55 8.50 8.28 1azkA8 CYS 19 HA 0.02 0.16 0.39 -0.75 4.58 4.40 1azkA8 CYS 19 HB2 0.02 0.16 0.07 -0.04 2.97 3.18 1azkA8 CYS 19 HB3 0.02 0.03 -0.12 -0.04 2.97 2.86 1azkA8 ALA 20 H 0.01 0.16 0.07 -0.55 8.40 8.10 1azkA8 ALA 20 HA -0.00 0.11 0.50 -0.75 4.34 4.20 1azkA8 ALA 20 HB3 -0.01 -0.02 0.18 -0.04 1.41 1.53 1azkA8 SER 21 H 0.00 0.61 0.22 -0.55 8.46 8.75 1azkA8 SER 21 HA 0.00 0.09 0.27 -0.75 4.49 4.09 1azkA8 SER 21 HB2 0.00 0.07 0.15 -0.04 3.95 4.13 1azkA8 SER 21 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.02 1azkA8 GLY 22 H -0.00 0.50 0.10 -0.55 8.43 8.48 1azkA8 GLY 22 HA2 -0.02 -0.05 0.46 -0.51 4.01 3.89 1azkA8 GLY 22 HA3 -0.03 0.10 0.45 -0.51 4.01 4.03 1azkA8 THR 23 H -0.02 0.69 0.11 -0.55 8.28 8.51 1azkA8 THR 23 HA 0.02 0.12 0.58 -0.75 4.39 4.36 1azkA8 THR 23 HB 0.14 -0.15 -0.09 -0.04 4.32 4.18 1azkA8 THR 23 HG23 -0.12 0.02 0.05 -0.04 1.22 1.12 1azkA8 THR 24 H 0.05 -0.14 -0.13 -0.55 8.28 7.51 1azkA8 THR 24 HA 0.02 0.25 0.60 -0.75 4.39 4.50 1azkA8 THR 24 HB 0.02 0.12 -0.03 -0.04 4.32 4.38 1azkA8 THR 24 HG23 0.02 0.05 -0.24 -0.04 1.22 1.01 1azkA8 CYS 25 H 0.02 -0.00 0.00 -0.55 8.50 7.97 1azkA8 CYS 25 HA 0.01 0.01 -0.30 -0.75 4.58 3.55 1azkA8 CYS 25 HB2 0.01 -0.05 -0.32 -0.04 2.97 2.57 1azkA8 CYS 25 HB3 0.01 0.05 0.07 -0.04 2.97 3.06 1azkA8 GLN 26 H 0.01 0.60 0.09 -0.55 8.47 8.62 1azkA8 GLN 26 HA 0.01 0.18 0.78 -0.75 4.36 4.57 1azkA8 GLN 26 HB2 0.01 -0.03 -0.14 -0.04 2.15 1.96 1azkA8 GLN 26 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 1azkA8 GLN 26 HG2 0.01 0.12 -0.03 -0.04 2.40 2.46 1azkA8 GLN 26 HG3 0.01 -0.02 0.11 -0.04 2.39 2.45 1azkA8 GLN 26 HE21 0.02 -0.10 0.00 -0.04 6.97 6.85 1azkA8 GLN 26 HE22 0.01 0.03 -0.01 -0.04 7.69 7.69 1azkA8 VAL 27 H 0.00 0.14 0.19 -0.55 8.24 8.02 1azkA8 VAL 27 HA -0.00 0.07 0.42 -0.75 4.13 3.86 1azkA8 VAL 27 HB -0.00 0.07 -0.02 -0.04 2.12 2.12 1azkA8 VAL 27 HG13 -0.00 0.01 0.07 -0.04 0.97 1.00 1azkA8 VAL 27 HG23 0.00 -0.00 0.07 -0.04 0.95 0.97 1azkA8 LEU 28 H -0.00 0.41 0.23 -0.55 8.37 8.45 1azkA8 LEU 28 HA -0.00 0.07 0.24 -0.75 4.35 3.91 1azkA8 LEU 28 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1azkA8 LEU 28 HB3 -0.00 0.15 0.28 -0.04 1.64 2.03 1azkA8 LEU 28 HG -0.00 -0.03 0.18 -0.04 1.64 1.75 1azkA8 LEU 28 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1azkA8 LEU 28 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1azkA8 ASN 29 H 0.01 0.14 0.21 -0.55 8.53 8.34 1azkA8 ASN 29 HA 0.02 0.21 0.69 -0.75 4.76 4.92 1azkA8 ASN 29 HB2 0.12 0.04 0.12 -0.04 2.88 3.12 1azkA8 ASN 29 HB3 0.03 0.06 0.11 -0.04 2.79 2.94 1azkA8 ASN 29 HD21 -0.01 0.04 0.05 -0.04 7.03 7.08 1azkA8 ASN 29 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 1azkA8 PRO 30 HA -0.11 0.11 0.30 -0.51 4.44 4.23 1azkA8 PRO 30 HB2 -0.35 0.02 0.07 -0.04 2.28 1.98 1azkA8 PRO 30 HB3 -0.13 0.06 0.13 -0.04 2.02 2.04 1azkA8 PRO 30 HG2 -0.24 0.02 0.06 -0.04 2.03 1.83 1azkA8 PRO 30 HG3 -0.07 0.07 0.09 -0.04 2.03 2.07 1azkA8 PRO 30 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1azkA8 PRO 30 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 1azkA8 TYR 31 H 0.07 0.04 -0.57 -0.55 8.29 7.28 1azkA8 TYR 31 HA 0.00 0.07 0.80 -0.75 4.56 4.67 1azkA8 TYR 31 HB2 -0.03 -0.02 -0.04 -0.04 3.06 2.93 1azkA8 TYR 31 HB3 -0.02 0.09 0.10 -0.04 2.98 3.11 1azkA8 TYR 31 HD2 0.00 0.06 0.03 -0.04 7.15 7.20 1azkA8 TYR 31 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 1azkA8 ALA 32 H 0.02 0.49 -0.19 -0.55 8.40 8.17 1azkA8 ALA 32 HA -0.03 0.13 0.43 -0.75 4.34 4.11 1azkA8 ALA 32 HB3 -0.01 -0.00 -0.28 -0.04 1.41 1.07 1azkA8 SER 33 H -0.01 0.26 -0.39 -0.55 8.46 7.78 1azkA8 SER 33 HA -0.00 0.01 0.10 -0.75 4.49 3.85 1azkA8 SER 33 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 1azkA8 SER 33 HB3 0.00 0.31 0.10 -0.04 3.93 4.30 1azkA8 GLN 34 H -0.00 0.66 -0.24 -0.55 8.47 8.34 1azkA8 GLN 34 HA -0.02 0.25 0.37 -0.75 4.36 4.20 1azkA8 GLN 34 HB2 -0.01 -0.02 -0.14 -0.04 2.15 1.95 1azkA8 GLN 34 HB3 0.01 -0.01 -0.07 -0.04 2.02 1.90 1azkA8 GLN 34 HG2 0.03 -0.12 -0.34 -0.04 2.40 1.93 1azkA8 GLN 34 HG3 -0.02 0.07 -0.31 -0.04 2.39 2.09 1azkA8 GLN 34 HE21 0.09 -0.07 -0.12 -0.04 6.97 6.83 1azkA8 GLN 34 HE22 -0.11 -0.02 -0.03 -0.04 7.69 7.49 1azkA8 CYS 35 H -0.01 0.84 -0.00 -0.55 8.50 8.78 1azkA8 CYS 35 HA 0.02 -0.06 -0.05 -0.75 4.58 3.73 1azkA8 CYS 35 HB2 -0.01 -0.18 0.12 -0.04 2.97 2.86 1azkA8 CYS 35 HB3 0.03 -0.05 -0.16 -0.04 2.97 2.75 1azkA8 LEU 36 H 0.02 0.43 0.29 -0.55 8.37 8.56 1azkA8 LEU 36 HA -0.02 0.15 0.54 -0.75 4.35 4.26 1azkA8 LEU 36 HB2 0.05 -0.03 0.13 -0.04 1.64 1.75 1azkA8 LEU 36 HB3 0.08 0.05 0.09 -0.04 1.64 1.82 1azkA8 LEU 36 HG 0.04 0.11 -0.03 -0.04 1.64 1.72 1azkA8 LEU 36 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 1azkA8 LEU 36 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91