============================================================================= 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 0.900 234.649 32.220 -1.150 -99.200 -91.000 TYR 5 0.840 232.251 31.677 -4.073 -99.200 -91.000 TYR 13 0.840 233.465 16.740 -2.766 -99.200 -91.000 TYR 31 0.840 223.693 19.981 -8.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA16 THR 1 HA 0.02 0.01 0.21 -0.75 4.39 3.89 1azkA16 THR 1 HB 0.01 0.13 -0.09 -0.04 4.32 4.33 1azkA16 THR 1 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 1azkA16 GLN 2 H 0.03 0.68 0.01 -0.55 8.47 8.65 1azkA16 GLN 2 HA 0.03 0.05 0.71 -0.75 4.36 4.40 1azkA16 GLN 2 HB2 0.06 0.07 -0.05 -0.04 2.15 2.19 1azkA16 GLN 2 HB3 0.03 -0.05 -0.32 -0.04 2.02 1.64 1azkA16 GLN 2 HG2 -0.01 0.04 -0.25 -0.04 2.40 2.13 1azkA16 GLN 2 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.24 1azkA16 GLN 2 HE21 -0.08 0.02 -0.45 -0.04 6.97 6.42 1azkA16 GLN 2 HE22 -0.21 0.40 -0.58 -0.04 7.69 7.26 1azkA16 SER 3 H 0.02 0.11 0.10 -0.55 8.46 8.14 1azkA16 SER 3 HA 0.02 0.12 0.60 -0.75 4.49 4.47 1azkA16 SER 3 HB2 0.03 0.09 0.04 -0.04 3.95 4.07 1azkA16 SER 3 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 1azkA16 HIS 4 H 0.09 0.09 0.16 -0.55 8.41 8.20 1azkA16 HIS 4 HA -0.18 0.21 0.39 -0.75 4.63 4.29 1azkA16 HIS 4 HB2 -0.13 0.00 0.19 -0.04 3.26 3.28 1azkA16 HIS 4 HB3 -0.11 -0.00 0.11 -0.04 3.20 3.16 1azkA16 HIS 4 HD2 -0.33 0.15 0.27 -0.04 6.97 7.01 1azkA16 HIS 4 HE1 -0.20 0.01 0.01 -0.04 7.75 7.53 1azkA16 TYR 5 H -0.32 0.50 0.12 -0.55 8.29 8.04 1azkA16 TYR 5 HA -0.14 -0.07 0.15 -0.75 4.56 3.76 1azkA16 TYR 5 HB2 -0.12 0.16 0.03 -0.04 3.06 3.09 1azkA16 TYR 5 HB3 -0.13 -0.05 0.03 -0.04 2.98 2.79 1azkA16 TYR 5 HD2 -0.17 0.07 -0.16 -0.04 7.15 6.84 1azkA16 TYR 5 HE2 -0.12 0.00 -0.04 -0.04 6.85 6.65 1azkA16 GLY 6 H 0.03 0.49 -0.69 -0.55 8.43 7.72 1azkA16 GLY 6 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 1azkA16 GLY 6 HA3 -0.04 0.10 0.21 -0.51 4.01 3.77 1azkA16 GLN 7 H -0.18 0.07 0.14 -0.55 8.47 7.95 1azkA16 GLN 7 HA -0.11 0.01 0.35 -0.75 4.36 3.86 1azkA16 GLN 7 HB2 -0.13 -0.03 0.07 -0.04 2.15 2.02 1azkA16 GLN 7 HB3 -0.47 -0.01 0.07 -0.04 2.02 1.57 1azkA16 GLN 7 HG2 -0.08 -0.05 -0.09 -0.04 2.40 2.14 1azkA16 GLN 7 HG3 0.01 -0.09 -0.29 -0.04 2.39 1.98 1azkA16 GLN 7 HE21 0.12 0.60 0.08 -0.04 6.97 7.74 1azkA16 GLN 7 HE22 0.19 0.29 0.13 -0.04 7.69 8.25 1azkA16 CYS 8 H -0.08 0.47 0.23 -0.55 8.50 8.57 1azkA16 CYS 8 HA 0.06 0.10 0.54 -0.75 4.58 4.53 1azkA16 CYS 8 HB2 0.07 -0.03 0.12 -0.04 2.97 3.09 1azkA16 CYS 8 HB3 -0.02 0.10 -0.14 -0.04 2.97 2.86 1azkA16 GLY 9 H 0.12 0.26 0.15 -0.55 8.43 8.41 1azkA16 GLY 9 HA2 0.08 0.08 0.30 -0.51 4.01 3.96 1azkA16 GLY 9 HA3 0.05 -0.08 0.56 -0.51 4.01 4.02 1azkA16 GLY 10 H 0.02 0.02 0.02 -0.55 8.43 7.94 1azkA16 GLY 10 HA2 -0.02 -0.02 0.23 -0.51 4.01 3.68 1azkA16 GLY 10 HA3 -0.02 0.07 0.05 -0.51 4.01 3.60 1azkA16 ILE 11 H -0.16 0.39 0.40 -0.55 8.25 8.34 1azkA16 ILE 11 HA -0.03 -0.02 0.57 -0.75 4.18 3.94 1azkA16 ILE 11 HB -0.22 -0.04 0.21 -0.04 1.89 1.80 1azkA16 ILE 11 HG12 -0.12 -0.00 0.06 -0.04 1.49 1.39 1azkA16 ILE 11 HG13 -0.30 0.11 0.10 -0.04 1.21 1.08 1azkA16 ILE 11 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 1azkA16 ILE 11 HD13 -0.36 -0.02 -0.00 -0.04 0.88 0.47 1azkA16 GLY 12 H 0.03 0.20 0.23 -0.55 8.43 8.35 1azkA16 GLY 12 HA2 0.04 -0.01 0.37 -0.51 4.01 3.89 1azkA16 GLY 12 HA3 0.08 0.08 0.18 -0.51 4.01 3.84 1azkA16 TYR 13 H 0.20 0.46 -0.23 -0.55 8.29 8.16 1azkA16 TYR 13 HA 0.02 0.06 0.30 -0.75 4.56 4.19 1azkA16 TYR 13 HB2 0.04 0.03 0.06 -0.04 3.06 3.16 1azkA16 TYR 13 HB3 0.04 -0.07 0.14 -0.04 2.98 3.04 1azkA16 TYR 13 HD2 0.02 -0.07 -0.04 -0.04 7.15 7.02 1azkA16 TYR 13 HE2 0.02 -0.02 -0.26 -0.04 6.85 6.54 1azkA16 SER 14 H -0.03 0.65 0.12 -0.55 8.46 8.66 1azkA16 SER 14 HA 0.00 0.09 0.70 -0.75 4.49 4.52 1azkA16 SER 14 HB2 -0.04 0.02 0.22 -0.04 3.95 4.11 1azkA16 SER 14 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.98 1azkA16 GLY 15 H -0.12 0.32 -0.29 -0.55 8.43 7.79 1azkA16 GLY 15 HA2 -0.29 0.17 0.71 -0.51 4.01 4.09 1azkA16 GLY 15 HA3 -1.05 0.03 0.09 -0.51 4.01 2.57 1azkA16 PRO 16 HA 0.02 0.07 0.36 -0.51 4.44 4.37 1azkA16 PRO 16 HB2 0.09 0.03 0.21 -0.04 2.28 2.57 1azkA16 PRO 16 HB3 0.03 0.04 0.10 -0.04 2.02 2.16 1azkA16 PRO 16 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1azkA16 PRO 16 HG3 -0.04 0.04 0.06 -0.04 2.03 2.06 1azkA16 PRO 16 HD2 -0.20 0.12 0.14 -0.04 3.68 3.70 1azkA16 PRO 16 HD3 -0.24 0.13 0.18 -0.04 3.65 3.68 1azkA16 THR 17 H 0.09 0.41 0.39 -0.55 8.28 8.62 1azkA16 THR 17 HA 0.16 0.10 0.23 -0.75 4.39 4.12 1azkA16 THR 17 HB 0.07 -0.00 0.21 -0.04 4.32 4.55 1azkA16 THR 17 HG23 0.11 0.04 0.10 -0.04 1.22 1.43 1azkA16 VAL 18 H 0.08 0.41 -0.71 -0.55 8.24 7.47 1azkA16 VAL 18 HA 0.03 0.06 0.16 -0.75 4.13 3.63 1azkA16 VAL 18 HB 0.04 0.02 0.14 -0.04 2.12 2.28 1azkA16 VAL 18 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 1azkA16 VAL 18 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1azkA16 CYS 19 H 0.03 0.61 0.44 -0.55 8.50 9.03 1azkA16 CYS 19 HA 0.01 0.13 0.36 -0.75 4.58 4.33 1azkA16 CYS 19 HB2 0.01 0.06 0.07 -0.04 2.97 3.07 1azkA16 CYS 19 HB3 0.01 0.00 0.07 -0.04 2.97 3.00 1azkA16 ALA 20 H -0.00 0.22 0.12 -0.55 8.40 8.18 1azkA16 ALA 20 HA -0.01 0.13 0.57 -0.75 4.34 4.27 1azkA16 ALA 20 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.47 1azkA16 SER 21 H -0.01 0.64 -0.00 -0.55 8.46 8.55 1azkA16 SER 21 HA -0.01 0.04 0.26 -0.75 4.49 4.03 1azkA16 SER 21 HB2 -0.00 0.06 0.13 -0.04 3.95 4.09 1azkA16 SER 21 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1azkA16 GLY 22 H -0.02 0.42 -0.04 -0.55 8.43 8.24 1azkA16 GLY 22 HA2 -0.03 -0.05 0.52 -0.51 4.01 3.94 1azkA16 GLY 22 HA3 -0.04 0.08 0.24 -0.51 4.01 3.78 1azkA16 THR 23 H -0.05 0.71 0.12 -0.55 8.28 8.51 1azkA16 THR 23 HA -0.04 0.13 0.62 -0.75 4.39 4.34 1azkA16 THR 23 HB -0.01 -0.14 -0.19 -0.04 4.32 3.94 1azkA16 THR 23 HG23 -0.25 0.01 0.03 -0.04 1.22 0.97 1azkA16 THR 24 H -0.01 0.60 -0.09 -0.55 8.28 8.23 1azkA16 THR 24 HA -0.00 0.16 0.43 -0.75 4.39 4.23 1azkA16 THR 24 HB 0.00 0.04 -0.02 -0.04 4.32 4.29 1azkA16 THR 24 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 1azkA16 CYS 25 H 0.00 0.08 -0.02 -0.55 8.50 8.02 1azkA16 CYS 25 HA 0.00 0.02 -0.17 -0.75 4.58 3.68 1azkA16 CYS 25 HB2 0.01 0.25 0.16 -0.04 2.97 3.35 1azkA16 CYS 25 HB3 0.01 -0.05 0.03 -0.04 2.97 2.92 1azkA16 GLN 26 H 0.00 0.69 0.27 -0.55 8.47 8.89 1azkA16 GLN 26 HA 0.01 0.15 0.61 -0.75 4.36 4.37 1azkA16 GLN 26 HB2 0.01 -0.03 0.16 -0.04 2.15 2.24 1azkA16 GLN 26 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1azkA16 GLN 26 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1azkA16 GLN 26 HG3 0.01 0.02 -0.00 -0.04 2.39 2.38 1azkA16 GLN 26 HE21 0.00 -0.07 0.02 -0.04 6.97 6.88 1azkA16 GLN 26 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1azkA16 VAL 27 H 0.01 0.18 0.20 -0.55 8.24 8.08 1azkA16 VAL 27 HA 0.01 0.01 0.48 -0.75 4.13 3.88 1azkA16 VAL 27 HB 0.01 0.01 0.22 -0.04 2.12 2.31 1azkA16 VAL 27 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1azkA16 VAL 27 HG23 0.01 0.01 0.10 -0.04 0.95 1.03 1azkA16 LEU 28 H 0.02 0.38 0.49 -0.55 8.37 8.71 1azkA16 LEU 28 HA 0.02 0.13 0.86 -0.75 4.35 4.60 1azkA16 LEU 28 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 1azkA16 LEU 28 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 1azkA16 LEU 28 HG 0.02 0.13 -0.08 -0.04 1.64 1.67 1azkA16 LEU 28 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1azkA16 LEU 28 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1azkA16 ASN 29 H 0.03 0.57 0.31 -0.55 8.53 8.89 1azkA16 ASN 29 HA 0.03 0.23 0.83 -0.75 4.76 5.10 1azkA16 ASN 29 HB2 0.10 0.02 0.07 -0.04 2.88 3.03 1azkA16 ASN 29 HB3 0.05 0.11 -0.25 -0.04 2.79 2.67 1azkA16 ASN 29 HD21 0.04 0.05 -0.08 -0.04 7.03 7.00 1azkA16 ASN 29 HD22 0.05 0.04 -0.02 -0.04 7.74 7.76 1azkA16 PRO 30 HA -0.08 0.09 0.26 -0.51 4.44 4.20 1azkA16 PRO 30 HB2 -0.28 0.03 0.04 -0.04 2.28 2.03 1azkA16 PRO 30 HB3 -0.09 0.05 0.11 -0.04 2.02 2.05 1azkA16 PRO 30 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 1azkA16 PRO 30 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1azkA16 PRO 30 HD2 0.06 0.12 0.23 -0.04 3.68 4.05 1azkA16 PRO 30 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 1azkA16 TYR 31 H 0.13 0.01 -0.51 -0.55 8.29 7.37 1azkA16 TYR 31 HA 0.01 0.02 0.84 -0.75 4.56 4.68 1azkA16 TYR 31 HB2 -0.01 -0.03 0.02 -0.04 3.06 2.99 1azkA16 TYR 31 HB3 -0.00 0.08 0.01 -0.04 2.98 3.02 1azkA16 TYR 31 HD2 0.00 0.03 0.02 -0.04 7.15 7.17 1azkA16 TYR 31 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1azkA16 ALA 32 H 0.12 0.01 -0.07 -0.55 8.40 7.92 1azkA16 ALA 32 HA 0.03 0.17 0.62 -0.75 4.34 4.41 1azkA16 ALA 32 HB3 0.03 0.01 -0.22 -0.04 1.41 1.19 1azkA16 SER 33 H 0.02 0.23 -0.09 -0.55 8.46 8.08 1azkA16 SER 33 HA 0.01 0.10 -0.09 -0.75 4.49 3.76 1azkA16 SER 33 HB2 0.02 -0.05 0.06 -0.04 3.95 3.93 1azkA16 SER 33 HB3 0.02 0.32 -0.02 -0.04 3.93 4.21 1azkA16 GLN 34 H 0.01 0.60 -0.08 -0.55 8.47 8.45 1azkA16 GLN 34 HA -0.02 0.26 0.60 -0.75 4.36 4.44 1azkA16 GLN 34 HB2 0.02 -0.04 -0.26 -0.04 2.15 1.83 1azkA16 GLN 34 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.94 1azkA16 GLN 34 HG2 0.01 -0.12 -0.31 -0.04 2.40 1.94 1azkA16 GLN 34 HG3 0.00 0.13 -0.24 -0.04 2.39 2.23 1azkA16 GLN 34 HE21 0.17 -0.10 -0.06 -0.04 6.97 6.94 1azkA16 GLN 34 HE22 0.09 -0.03 -0.04 -0.04 7.69 7.68 1azkA16 CYS 35 H -0.03 0.83 -0.05 -0.55 8.50 8.70 1azkA16 CYS 35 HA -0.00 0.13 0.01 -0.75 4.58 3.97 1azkA16 CYS 35 HB2 -0.02 0.10 -0.09 -0.04 2.97 2.93 1azkA16 CYS 35 HB3 -0.02 0.06 -0.02 -0.04 2.97 2.95 1azkA16 LEU 36 H -0.01 0.57 0.11 -0.55 8.37 8.50 1azkA16 LEU 36 HA 0.04 0.15 0.58 -0.75 4.35 4.36 1azkA16 LEU 36 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 1azkA16 LEU 36 HB3 0.03 0.06 0.08 -0.04 1.64 1.76 1azkA16 LEU 36 HG -0.00 0.03 -0.08 -0.04 1.64 1.55 1azkA16 LEU 36 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1azkA16 LEU 36 HD23 -0.20 -0.01 -0.14 -0.04 0.89 0.50