============================================================================= 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 0.900 234.432 32.521 -2.649 -99.200 -91.000 TYR 5 0.840 232.197 30.793 -5.242 -99.200 -91.000 TYR 13 0.840 232.664 16.345 -2.055 -99.200 -91.000 TYR 31 0.840 223.331 20.351 -7.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA9 THR 1 HA 0.02 0.01 0.20 -0.75 4.39 3.87 1azkA9 THR 1 HB 0.01 -0.09 -0.08 -0.04 4.32 4.13 1azkA9 THR 1 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1azkA9 GLN 2 H 0.03 0.68 0.13 -0.55 8.47 8.76 1azkA9 GLN 2 HA 0.04 0.08 0.48 -0.75 4.36 4.21 1azkA9 GLN 2 HB2 0.06 0.01 0.04 -0.04 2.15 2.21 1azkA9 GLN 2 HB3 0.04 -0.05 -0.30 -0.04 2.02 1.67 1azkA9 GLN 2 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.26 1azkA9 GLN 2 HG3 0.05 0.03 -0.05 -0.04 2.39 2.38 1azkA9 GLN 2 HE21 0.02 -0.15 -0.00 -0.04 6.97 6.80 1azkA9 GLN 2 HE22 0.11 0.17 -0.03 -0.04 7.69 7.90 1azkA9 SER 3 H 0.03 0.59 -0.05 -0.55 8.46 8.48 1azkA9 SER 3 HA 0.01 -0.07 0.41 -0.75 4.49 4.08 1azkA9 SER 3 HB2 0.03 0.08 0.17 -0.04 3.95 4.19 1azkA9 SER 3 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 1azkA9 HIS 4 H 0.06 0.08 0.10 -0.55 8.41 8.11 1azkA9 HIS 4 HA -0.22 0.14 0.44 -0.75 4.63 4.24 1azkA9 HIS 4 HB2 -0.17 -0.02 0.15 -0.04 3.26 3.19 1azkA9 HIS 4 HB3 -0.18 -0.00 0.13 -0.04 3.20 3.10 1azkA9 HIS 4 HD2 -0.32 0.14 0.08 -0.04 6.97 6.83 1azkA9 HIS 4 HE1 -0.16 -0.01 -0.00 -0.04 7.75 7.53 1azkA9 TYR 5 H -0.22 0.57 0.37 -0.55 8.29 8.46 1azkA9 TYR 5 HA -0.12 -0.06 0.15 -0.75 4.56 3.77 1azkA9 TYR 5 HB2 -0.08 0.18 0.20 -0.04 3.06 3.31 1azkA9 TYR 5 HB3 -0.09 -0.06 0.11 -0.04 2.98 2.89 1azkA9 TYR 5 HD2 -0.16 0.05 -0.10 -0.04 7.15 6.90 1azkA9 TYR 5 HE2 -0.12 -0.00 -0.04 -0.04 6.85 6.64 1azkA9 GLY 6 H 0.01 0.38 -0.01 -0.55 8.43 8.27 1azkA9 GLY 6 HA2 0.01 0.10 0.42 -0.51 4.01 4.04 1azkA9 GLY 6 HA3 -0.00 0.17 0.15 -0.51 4.01 3.81 1azkA9 GLN 7 H -0.11 0.20 0.08 -0.55 8.47 8.09 1azkA9 GLN 7 HA -0.16 -0.05 0.24 -0.75 4.36 3.63 1azkA9 GLN 7 HB2 -0.12 0.00 -0.00 -0.04 2.15 1.98 1azkA9 GLN 7 HB3 -0.53 0.03 0.10 -0.04 2.02 1.58 1azkA9 GLN 7 HG2 -0.63 -0.02 -0.18 -0.04 2.40 1.53 1azkA9 GLN 7 HG3 -0.15 -0.09 -0.19 -0.04 2.39 1.91 1azkA9 GLN 7 HE21 0.07 0.38 -0.31 -0.04 6.97 7.07 1azkA9 GLN 7 HE22 0.11 0.34 -0.15 -0.04 7.69 7.95 1azkA9 CYS 8 H -0.15 0.38 0.28 -0.55 8.50 8.47 1azkA9 CYS 8 HA -0.18 0.14 0.75 -0.75 4.58 4.54 1azkA9 CYS 8 HB2 -0.04 0.02 0.17 -0.04 2.97 3.08 1azkA9 CYS 8 HB3 -0.03 -0.03 0.18 -0.04 2.97 3.05 1azkA9 GLY 9 H -0.21 0.25 -0.19 -0.55 8.43 7.73 1azkA9 GLY 9 HA2 0.01 0.08 0.77 -0.51 4.01 4.36 1azkA9 GLY 9 HA3 -0.01 -0.17 0.35 -0.51 4.01 3.68 1azkA9 GLY 10 H 0.05 0.08 0.15 -0.55 8.43 8.17 1azkA9 GLY 10 HA2 0.08 0.04 0.17 -0.51 4.01 3.79 1azkA9 GLY 10 HA3 0.06 0.01 0.34 -0.51 4.01 3.91 1azkA9 ILE 11 H 0.11 0.19 0.11 -0.55 8.25 8.11 1azkA9 ILE 11 HA 0.05 -0.03 0.30 -0.75 4.18 3.75 1azkA9 ILE 11 HB 0.24 -0.05 0.15 -0.04 1.89 2.19 1azkA9 ILE 11 HG12 0.07 0.01 0.01 -0.04 1.49 1.54 1azkA9 ILE 11 HG13 0.10 0.01 0.08 -0.04 1.21 1.36 1azkA9 ILE 11 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.80 1azkA9 ILE 11 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.92 1azkA9 GLY 12 H 0.04 0.16 0.30 -0.55 8.43 8.37 1azkA9 GLY 12 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 1azkA9 GLY 12 HA3 0.03 0.15 0.71 -0.51 4.01 4.38 1azkA9 TYR 13 H 0.16 0.57 -0.11 -0.55 8.29 8.36 1azkA9 TYR 13 HA 0.00 0.10 0.03 -0.75 4.56 3.94 1azkA9 TYR 13 HB2 0.02 0.04 -0.10 -0.04 3.06 2.98 1azkA9 TYR 13 HB3 0.02 0.07 0.09 -0.04 2.98 3.12 1azkA9 TYR 13 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.02 1azkA9 TYR 13 HE2 0.01 -0.05 -0.26 -0.04 6.85 6.51 1azkA9 SER 14 H -0.07 0.31 0.07 -0.55 8.46 8.22 1azkA9 SER 14 HA -0.05 0.08 0.66 -0.75 4.49 4.43 1azkA9 SER 14 HB2 -0.05 -0.01 0.17 -0.04 3.95 4.02 1azkA9 SER 14 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.94 1azkA9 GLY 15 H -0.24 0.62 -0.25 -0.55 8.43 8.02 1azkA9 GLY 15 HA2 -0.28 0.14 0.69 -0.51 4.01 4.05 1azkA9 GLY 15 HA3 -0.95 0.01 0.01 -0.51 4.01 2.56 1azkA9 PRO 16 HA 0.05 0.08 0.52 -0.51 4.44 4.59 1azkA9 PRO 16 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1azkA9 PRO 16 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1azkA9 PRO 16 HG2 0.03 -0.00 0.16 -0.04 2.03 2.17 1azkA9 PRO 16 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 1azkA9 PRO 16 HD2 -0.15 0.10 0.20 -0.04 3.68 3.79 1azkA9 PRO 16 HD3 -0.10 0.15 0.20 -0.04 3.65 3.86 1azkA9 THR 17 H 0.12 0.16 0.14 -0.55 8.28 8.15 1azkA9 THR 17 HA 0.14 0.17 0.55 -0.75 4.39 4.49 1azkA9 THR 17 HB 0.04 0.00 0.15 -0.04 4.32 4.47 1azkA9 THR 17 HG23 0.08 0.05 0.09 -0.04 1.22 1.40 1azkA9 VAL 18 H 0.10 0.49 -0.06 -0.55 8.24 8.22 1azkA9 VAL 18 HA 0.04 0.09 0.35 -0.75 4.13 3.86 1azkA9 VAL 18 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 1azkA9 VAL 18 HG13 0.03 -0.00 0.04 -0.04 0.97 0.99 1azkA9 VAL 18 HG23 0.04 0.05 -0.05 -0.04 0.95 0.95 1azkA9 CYS 19 H 0.03 0.62 0.09 -0.55 8.50 8.69 1azkA9 CYS 19 HA 0.02 0.19 0.28 -0.75 4.58 4.31 1azkA9 CYS 19 HB2 0.01 -0.04 -0.17 -0.04 2.97 2.74 1azkA9 CYS 19 HB3 0.01 0.05 0.02 -0.04 2.97 3.02 1azkA9 ALA 20 H 0.01 0.25 -0.08 -0.55 8.40 8.03 1azkA9 ALA 20 HA 0.00 0.14 0.34 -0.75 4.34 4.07 1azkA9 ALA 20 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1azkA9 SER 21 H 0.00 0.49 -0.04 -0.55 8.46 8.37 1azkA9 SER 21 HA -0.00 0.10 0.34 -0.75 4.49 4.17 1azkA9 SER 21 HB2 0.00 0.05 0.15 -0.04 3.95 4.11 1azkA9 SER 21 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1azkA9 GLY 22 H -0.01 0.53 0.07 -0.55 8.43 8.48 1azkA9 GLY 22 HA2 -0.01 -0.06 0.52 -0.51 4.01 3.95 1azkA9 GLY 22 HA3 -0.01 0.11 0.19 -0.51 4.01 3.79 1azkA9 THR 23 H -0.01 0.70 0.10 -0.55 8.28 8.51 1azkA9 THR 23 HA -0.02 0.10 0.55 -0.75 4.39 4.27 1azkA9 THR 23 HB -0.00 -0.08 -0.16 -0.04 4.32 4.04 1azkA9 THR 23 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1azkA9 THR 24 H -0.00 -0.14 -0.04 -0.55 8.28 7.55 1azkA9 THR 24 HA -0.01 0.21 0.33 -0.75 4.39 4.18 1azkA9 THR 24 HB -0.00 0.11 0.03 -0.04 4.32 4.41 1azkA9 THR 24 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 1azkA9 CYS 25 H -0.01 -0.00 0.06 -0.55 8.50 8.00 1azkA9 CYS 25 HA -0.02 -0.05 -0.31 -0.75 4.58 3.45 1azkA9 CYS 25 HB2 -0.01 -0.03 -0.21 -0.04 2.97 2.68 1azkA9 CYS 25 HB3 -0.01 0.03 0.08 -0.04 2.97 3.02 1azkA9 GLN 26 H -0.01 0.51 0.21 -0.55 8.47 8.64 1azkA9 GLN 26 HA -0.01 0.19 0.79 -0.75 4.36 4.58 1azkA9 GLN 26 HB2 -0.00 -0.04 -0.06 -0.04 2.15 2.00 1azkA9 GLN 26 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 1azkA9 GLN 26 HG2 -0.00 0.14 0.02 -0.04 2.40 2.51 1azkA9 GLN 26 HG3 -0.01 -0.03 0.12 -0.04 2.39 2.44 1azkA9 GLN 26 HE21 -0.00 -0.07 0.03 -0.04 6.97 6.88 1azkA9 GLN 26 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 1azkA9 VAL 27 H -0.01 0.13 0.20 -0.55 8.24 8.01 1azkA9 VAL 27 HA -0.02 0.09 0.44 -0.75 4.13 3.89 1azkA9 VAL 27 HB -0.02 0.06 -0.05 -0.04 2.12 2.07 1azkA9 VAL 27 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 1azkA9 VAL 27 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 1azkA9 LEU 28 H -0.04 0.30 0.18 -0.55 8.37 8.26 1azkA9 LEU 28 HA -0.03 0.07 0.29 -0.75 4.35 3.92 1azkA9 LEU 28 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1azkA9 LEU 28 HB3 -0.01 0.15 0.21 -0.04 1.64 1.95 1azkA9 LEU 28 HG -0.02 -0.04 0.12 -0.04 1.64 1.66 1azkA9 LEU 28 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 1azkA9 LEU 28 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1azkA9 ASN 29 H -0.07 0.17 0.19 -0.55 8.53 8.28 1azkA9 ASN 29 HA -0.18 0.25 0.85 -0.75 4.76 4.92 1azkA9 ASN 29 HB2 -0.50 0.00 0.10 -0.04 2.88 2.44 1azkA9 ASN 29 HB3 -0.17 0.07 0.07 -0.04 2.79 2.72 1azkA9 ASN 29 HD21 -0.05 0.04 0.01 -0.04 7.03 6.99 1azkA9 ASN 29 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.68 1azkA9 PRO 30 HA -0.08 0.10 0.27 -0.51 4.44 4.21 1azkA9 PRO 30 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 1azkA9 PRO 30 HB3 -0.08 0.05 0.08 -0.04 2.02 2.04 1azkA9 PRO 30 HG2 -0.55 0.00 0.06 -0.04 2.03 1.50 1azkA9 PRO 30 HG3 -0.16 0.08 0.07 -0.04 2.03 1.97 1azkA9 PRO 30 HD2 -0.42 0.09 0.24 -0.04 3.68 3.55 1azkA9 PRO 30 HD3 -0.18 0.20 0.17 -0.04 3.65 3.80 1azkA9 TYR 31 H -0.57 0.05 -0.39 -0.55 8.29 6.83 1azkA9 TYR 31 HA 0.00 -0.02 0.52 -0.75 4.56 4.31 1azkA9 TYR 31 HB2 -0.01 -0.03 -0.08 -0.04 3.06 2.90 1azkA9 TYR 31 HB3 0.01 0.27 0.04 -0.04 2.98 3.26 1azkA9 TYR 31 HD2 -0.00 -0.00 -0.06 -0.04 7.15 7.04 1azkA9 TYR 31 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 1azkA9 ALA 32 H -0.01 0.10 -0.25 -0.55 8.40 7.70 1azkA9 ALA 32 HA -0.02 0.11 0.46 -0.75 4.34 4.14 1azkA9 ALA 32 HB3 -0.01 -0.00 -0.24 -0.04 1.41 1.12 1azkA9 SER 33 H -0.02 0.22 -0.18 -0.55 8.46 7.94 1azkA9 SER 33 HA -0.02 0.02 0.20 -0.75 4.49 3.94 1azkA9 SER 33 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1azkA9 SER 33 HB3 -0.02 0.26 0.09 -0.04 3.93 4.22 1azkA9 GLN 34 H -0.02 0.69 -0.27 -0.55 8.47 8.33 1azkA9 GLN 34 HA -0.05 0.19 0.49 -0.75 4.36 4.24 1azkA9 GLN 34 HB2 -0.02 0.03 -0.39 -0.04 2.15 1.73 1azkA9 GLN 34 HB3 -0.00 0.06 -0.09 -0.04 2.02 1.95 1azkA9 GLN 34 HG2 0.02 -0.05 -0.54 -0.04 2.40 1.79 1azkA9 GLN 34 HG3 -0.01 0.03 -0.66 -0.04 2.39 1.71 1azkA9 GLN 34 HE21 0.14 -0.04 -0.21 -0.04 6.97 6.81 1azkA9 GLN 34 HE22 0.11 0.02 -0.11 -0.04 7.69 7.67 1azkA9 CYS 35 H -0.03 0.86 0.17 -0.55 8.50 8.95 1azkA9 CYS 35 HA -0.01 -0.14 0.15 -0.75 4.58 3.83 1azkA9 CYS 35 HB2 -0.01 -0.05 0.24 -0.04 2.97 3.11 1azkA9 CYS 35 HB3 -0.00 0.00 -0.00 -0.04 2.97 2.93 1azkA9 LEU 36 H -0.01 0.36 0.24 -0.55 8.37 8.42 1azkA9 LEU 36 HA -0.00 0.13 0.50 -0.75 4.35 4.23 1azkA9 LEU 36 HB2 0.01 -0.01 0.15 -0.04 1.64 1.74 1azkA9 LEU 36 HB3 0.03 0.05 0.09 -0.04 1.64 1.78 1azkA9 LEU 36 HG 0.01 0.08 -0.01 -0.04 1.64 1.67 1azkA9 LEU 36 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1azkA9 LEU 36 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79