============================================================================= 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 -4.350 -8.764 0.075 -99.200 -91.000 TYR 13 0.840 -2.928 6.932 1.491 -99.200 -91.000 TYR 31 0.840 2.045 8.451 10.293 -99.200 -91.000 TYR 32 0.840 1.835 5.977 -0.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA14 THR 1 HA 0.05 0.18 0.02 -0.75 4.39 3.88 1azhA14 THR 1 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 1azhA14 THR 1 HG23 0.01 0.00 -0.28 -0.04 1.22 0.91 1azhA14 GLN 2 H 0.07 0.07 -0.21 -0.55 8.47 7.85 1azhA14 GLN 2 HA 0.02 0.05 0.50 -0.75 4.36 4.17 1azhA14 GLN 2 HB2 0.02 -0.02 -0.08 -0.04 2.15 2.03 1azhA14 GLN 2 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1azhA14 GLN 2 HG2 0.02 0.12 -0.32 -0.04 2.40 2.17 1azhA14 GLN 2 HG3 0.01 -0.08 -0.07 -0.04 2.39 2.22 1azhA14 GLN 2 HE21 0.01 0.59 0.29 -0.04 6.97 7.82 1azhA14 GLN 2 HE22 0.01 -0.10 0.08 -0.04 7.69 7.65 1azhA14 SER 3 H 0.02 0.14 -0.09 -0.55 8.46 7.99 1azhA14 SER 3 HA 0.01 0.27 0.31 -0.75 4.49 4.33 1azhA14 SER 3 HB2 0.02 -0.20 -0.19 -0.04 3.95 3.53 1azhA14 SER 3 HB3 0.03 0.05 0.26 -0.04 3.93 4.23 1azhA14 HIS 4 H 0.05 0.13 -0.46 -0.55 8.41 7.58 1azhA14 HIS 4 HA -0.01 0.10 0.41 -0.75 4.63 4.37 1azhA14 HIS 4 HB2 -0.00 0.25 -0.19 -0.04 3.26 3.27 1azhA14 HIS 4 HB3 -0.00 -0.05 -0.03 -0.04 3.20 3.08 1azhA14 HIS 4 HD2 -0.00 0.08 0.07 -0.04 6.97 7.06 1azhA14 HIS 4 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1azhA14 ALA 5 H 0.02 0.14 0.05 -0.55 8.40 8.06 1azhA14 ALA 5 HA -0.13 -0.12 0.59 -0.75 4.34 3.93 1azhA14 ALA 5 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1azhA14 GLY 6 H -0.04 -0.27 0.14 -0.55 8.43 7.72 1azhA14 GLY 6 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1azhA14 GLY 6 HA3 -0.01 0.26 0.52 -0.51 4.01 4.27 1azhA14 GLN 7 H -0.01 -0.11 0.11 -0.55 8.47 7.92 1azhA14 GLN 7 HA -0.01 0.18 0.59 -0.75 4.36 4.37 1azhA14 GLN 7 HB2 0.04 -0.11 0.19 -0.04 2.15 2.23 1azhA14 GLN 7 HB3 -0.04 -0.03 0.31 -0.04 2.02 2.22 1azhA14 GLN 7 HG2 -0.23 -0.04 -0.05 -0.04 2.40 2.04 1azhA14 GLN 7 HG3 -0.09 0.20 0.07 -0.04 2.39 2.52 1azhA14 GLN 7 HE21 -1.45 -0.04 -0.04 -0.04 6.97 5.39 1azhA14 GLN 7 HE22 -1.35 -0.06 -0.02 -0.04 7.69 6.22 1azhA14 CYS 8 H -0.05 0.52 0.26 -0.55 8.50 8.67 1azhA14 CYS 8 HA -0.03 -0.05 0.10 -0.75 4.58 3.84 1azhA14 CYS 8 HB2 -0.05 0.04 -0.07 -0.04 2.97 2.84 1azhA14 CYS 8 HB3 -0.11 0.05 0.02 -0.04 2.97 2.88 1azhA14 GLY 9 H -0.06 0.04 -0.26 -0.55 8.43 7.61 1azhA14 GLY 9 HA2 -0.12 0.09 0.46 -0.51 4.01 3.93 1azhA14 GLY 9 HA3 -0.02 0.07 0.74 -0.51 4.01 4.29 1azhA14 GLY 10 H -0.02 0.28 0.17 -0.55 8.43 8.31 1azhA14 GLY 10 HA2 -0.01 0.14 0.64 -0.51 4.01 4.28 1azhA14 GLY 10 HA3 0.02 -0.08 0.32 -0.51 4.01 3.76 1azhA14 ILE 11 H 0.01 0.30 0.11 -0.55 8.25 8.12 1azhA14 ILE 11 HA 0.01 0.10 0.74 -0.75 4.18 4.28 1azhA14 ILE 11 HB -0.36 -0.04 0.08 -0.04 1.89 1.53 1azhA14 ILE 11 HG12 -0.08 0.03 -0.08 -0.04 1.49 1.32 1azhA14 ILE 11 HG13 -0.11 0.02 -0.08 -0.04 1.21 1.00 1azhA14 ILE 11 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.77 1azhA14 ILE 11 HD13 -0.23 -0.03 -0.08 -0.04 0.88 0.50 1azhA14 GLY 12 H 0.08 0.23 0.09 -0.55 8.43 8.29 1azhA14 GLY 12 HA2 0.09 0.01 0.27 -0.51 4.01 3.87 1azhA14 GLY 12 HA3 0.15 0.08 0.50 -0.51 4.01 4.22 1azhA14 TYR 13 H 0.16 0.14 -0.33 -0.55 8.29 7.71 1azhA14 TYR 13 HA 0.00 0.10 0.67 -0.75 4.56 4.58 1azhA14 TYR 13 HB2 0.05 0.12 -0.29 -0.04 3.06 2.90 1azhA14 TYR 13 HB3 0.05 -0.05 0.08 -0.04 2.98 3.01 1azhA14 TYR 13 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.99 1azhA14 TYR 13 HE2 -0.41 -0.02 -0.06 -0.04 6.85 6.32 1azhA14 SER 14 H 0.20 0.19 0.11 -0.55 8.46 8.42 1azhA14 SER 14 HA 0.04 0.20 0.82 -0.75 4.49 4.79 1azhA14 SER 14 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.95 1azhA14 SER 14 HB3 0.04 0.06 0.02 -0.04 3.93 4.01 1azhA14 GLY 15 H 0.02 0.27 0.23 -0.55 8.43 8.41 1azhA14 GLY 15 HA2 0.02 0.06 0.30 -0.51 4.01 3.89 1azhA14 GLY 15 HA3 0.03 0.15 0.64 -0.51 4.01 4.32 1azhA14 PRO 16 HA 0.01 0.05 0.23 -0.51 4.44 4.22 1azhA14 PRO 16 HB2 0.01 0.04 0.21 -0.04 2.28 2.50 1azhA14 PRO 16 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1azhA14 PRO 16 HG2 0.02 0.04 0.03 -0.04 2.03 2.08 1azhA14 PRO 16 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1azhA14 PRO 16 HD2 0.02 0.15 0.19 -0.04 3.68 4.01 1azhA14 PRO 16 HD3 0.02 0.11 0.18 -0.04 3.65 3.91 1azhA14 THR 17 H 0.01 0.53 -0.72 -0.55 8.28 7.55 1azhA14 THR 17 HA 0.02 0.06 0.46 -0.75 4.39 4.17 1azhA14 THR 17 HB 0.13 -0.02 -0.05 -0.04 4.32 4.34 1azhA14 THR 17 HG23 -0.17 0.03 -0.21 -0.04 1.22 0.83 1azhA14 VAL 18 H 0.00 0.52 -0.42 -0.55 8.24 7.79 1azhA14 VAL 18 HA -0.02 0.06 0.21 -0.75 4.13 3.63 1azhA14 VAL 18 HB -0.00 -0.08 -0.17 -0.04 2.12 1.82 1azhA14 VAL 18 HG13 0.01 0.05 -0.03 -0.04 0.97 0.96 1azhA14 VAL 18 HG23 0.01 0.03 -0.32 -0.04 0.95 0.63 1azhA14 CYS 19 H 0.00 0.02 0.26 -0.55 8.50 8.23 1azhA14 CYS 19 HA 0.01 0.04 0.50 -0.75 4.58 4.38 1azhA14 CYS 19 HB2 0.03 0.03 0.14 -0.04 2.97 3.13 1azhA14 CYS 19 HB3 0.01 -0.12 0.14 -0.04 2.97 2.96 1azhA14 ALA 20 H 0.01 0.02 0.14 -0.55 8.40 8.03 1azhA14 ALA 20 HA 0.01 0.11 0.48 -0.75 4.34 4.18 1azhA14 ALA 20 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1azhA14 SER 21 H 0.01 0.06 0.09 -0.55 8.46 8.07 1azhA14 SER 21 HA 0.01 0.12 0.31 -0.75 4.49 4.16 1azhA14 SER 21 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1azhA14 SER 21 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1azhA14 GLY 22 H 0.00 0.18 -0.03 -0.55 8.43 8.03 1azhA14 GLY 22 HA2 -0.01 0.09 0.36 -0.51 4.01 3.95 1azhA14 GLY 22 HA3 -0.01 0.06 0.45 -0.51 4.01 3.99 1azhA14 THR 23 H -0.04 0.01 0.14 -0.55 8.28 7.85 1azhA14 THR 23 HA -0.11 0.02 0.34 -0.75 4.39 3.89 1azhA14 THR 23 HB -0.02 0.12 0.41 -0.04 4.32 4.79 1azhA14 THR 23 HG23 -0.03 -0.00 0.10 -0.04 1.22 1.24 1azhA14 THR 24 H -0.06 -0.02 0.01 -0.55 8.28 7.67 1azhA14 THR 24 HA -0.05 0.23 0.58 -0.75 4.39 4.40 1azhA14 THR 24 HB -0.03 0.17 0.07 -0.04 4.32 4.49 1azhA14 THR 24 HG23 -0.02 0.04 -0.27 -0.04 1.22 0.92 1azhA14 CYS 25 H -0.07 0.25 -0.07 -0.55 8.50 8.05 1azhA14 CYS 25 HA -0.06 0.11 0.35 -0.75 4.58 4.23 1azhA14 CYS 25 HB2 -0.10 0.02 0.02 -0.04 2.97 2.87 1azhA14 CYS 25 HB3 -0.06 0.01 0.14 -0.04 2.97 3.02 1azhA14 GLN 26 H -0.04 0.52 0.21 -0.55 8.47 8.61 1azhA14 GLN 26 HA -0.04 0.16 0.73 -0.75 4.36 4.46 1azhA14 GLN 26 HB2 -0.03 0.01 -0.17 -0.04 2.15 1.92 1azhA14 GLN 26 HB3 -0.04 0.00 0.02 -0.04 2.02 1.97 1azhA14 GLN 26 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 1azhA14 GLN 26 HG3 -0.04 0.09 -0.03 -0.04 2.39 2.37 1azhA14 GLN 26 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.91 1azhA14 GLN 26 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 1azhA14 VAL 27 H -0.04 0.14 0.09 -0.55 8.24 7.88 1azhA14 VAL 27 HA -0.07 0.04 0.26 -0.75 4.13 3.60 1azhA14 VAL 27 HB -0.05 0.01 -0.08 -0.04 2.12 1.96 1azhA14 VAL 27 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.83 1azhA14 VAL 27 HG23 -0.05 0.04 -0.63 -0.04 0.95 0.26 1azhA14 LEU 28 H -0.15 0.31 0.05 -0.55 8.37 8.04 1azhA14 LEU 28 HA -0.09 0.16 0.68 -0.75 4.35 4.34 1azhA14 LEU 28 HB2 -0.35 0.11 0.27 -0.04 1.64 1.63 1azhA14 LEU 28 HB3 -0.15 -0.00 0.13 -0.04 1.64 1.58 1azhA14 LEU 28 HG -0.12 0.03 0.08 -0.04 1.64 1.59 1azhA14 LEU 28 HD13 -0.26 0.00 -0.10 -0.04 0.93 0.54 1azhA14 LEU 28 HD23 -0.19 0.00 0.02 -0.04 0.89 0.68 1azhA14 ASN 29 H -0.10 0.18 0.16 -0.55 8.53 8.23 1azhA14 ASN 29 HA 0.00 0.25 0.76 -0.75 4.76 5.02 1azhA14 ASN 29 HB2 0.12 0.02 0.08 -0.04 2.88 3.06 1azhA14 ASN 29 HB3 0.04 0.06 0.09 -0.04 2.79 2.94 1azhA14 ASN 29 HD21 0.21 0.04 -0.00 -0.04 7.03 7.24 1azhA14 ASN 29 HD22 0.23 0.06 -0.01 -0.04 7.74 7.98 1azhA14 PRO 30 HA -0.10 0.06 0.27 -0.51 4.44 4.16 1azhA14 PRO 30 HB2 -0.29 -0.00 0.06 -0.04 2.28 2.00 1azhA14 PRO 30 HB3 -0.22 0.06 0.05 -0.04 2.02 1.87 1azhA14 PRO 30 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1azhA14 PRO 30 HG3 -0.05 0.06 0.06 -0.04 2.03 2.07 1azhA14 PRO 30 HD2 0.05 0.10 0.19 -0.04 3.68 3.97 1azhA14 PRO 30 HD3 -0.01 0.22 0.13 -0.04 3.65 3.95 1azhA14 TYR 31 H 0.07 0.06 -0.34 -0.55 8.29 7.53 1azhA14 TYR 31 HA 0.09 0.08 0.50 -0.75 4.56 4.48 1azhA14 TYR 31 HB2 0.11 -0.04 0.05 -0.04 3.06 3.14 1azhA14 TYR 31 HB3 0.13 0.10 0.09 -0.04 2.98 3.26 1azhA14 TYR 31 HD2 0.05 0.12 0.06 -0.04 7.15 7.34 1azhA14 TYR 31 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 1azhA14 TYR 32 H 0.15 0.50 -0.17 -0.55 8.29 8.22 1azhA14 TYR 32 HA -0.04 0.00 0.67 -0.75 4.56 4.44 1azhA14 TYR 32 HB2 -0.23 0.07 0.10 -0.04 3.06 2.95 1azhA14 TYR 32 HB3 0.26 -0.04 -0.25 -0.04 2.98 2.91 1azhA14 TYR 32 HD2 0.01 0.12 -0.21 -0.04 7.15 7.03 1azhA14 TYR 32 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1azhA14 SER 33 H 0.06 0.12 0.01 -0.55 8.46 8.09 1azhA14 SER 33 HA -0.07 0.06 0.68 -0.75 4.49 4.40 1azhA14 SER 33 HB2 -0.03 -0.01 -0.25 -0.04 3.95 3.61 1azhA14 SER 33 HB3 -0.01 -0.00 -0.12 -0.04 3.93 3.76 1azhA14 GLN 34 H -0.05 0.51 0.17 -0.55 8.47 8.55 1azhA14 GLN 34 HA 0.10 0.14 0.59 -0.75 4.36 4.43 1azhA14 GLN 34 HB2 -0.20 0.07 -0.27 -0.04 2.15 1.71 1azhA14 GLN 34 HB3 -0.10 -0.00 0.06 -0.04 2.02 1.93 1azhA14 GLN 34 HG2 0.13 -0.01 -0.09 -0.04 2.40 2.39 1azhA14 GLN 34 HG3 0.04 0.03 -0.06 -0.04 2.39 2.36 1azhA14 GLN 34 HE21 0.06 0.00 -0.03 -0.04 6.97 6.96 1azhA14 GLN 34 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1azhA14 CYS 35 H -0.03 0.16 -0.04 -0.55 8.50 8.04 1azhA14 CYS 35 HA -0.02 0.08 0.69 -0.75 4.58 4.57 1azhA14 CYS 35 HB2 0.01 -0.00 -0.51 -0.04 2.97 2.43 1azhA14 CYS 35 HB3 0.00 0.02 0.06 -0.04 2.97 3.01 1azhA14 LEU 36 H -0.03 0.30 0.06 -0.55 8.37 8.16 1azhA14 LEU 36 HA -0.02 0.23 0.64 -0.75 4.35 4.45 1azhA14 LEU 36 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 1azhA14 LEU 36 HB3 -0.02 0.06 0.02 -0.04 1.64 1.65 1azhA14 LEU 36 HG -0.03 0.01 -0.51 -0.04 1.64 1.07 1azhA14 LEU 36 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1azhA14 LEU 36 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.74