============================================================================= 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 -1.861 -9.629 -5.035 -99.200 -91.000 TYR 13 0.840 -1.804 6.023 3.866 -99.200 -91.000 TYR 31 0.840 1.866 9.940 8.104 -99.200 -91.000 TYR 32 0.840 0.258 3.569 -0.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA1 THR 1 HA 0.08 -0.08 0.16 -0.75 4.39 3.80 1azhA1 THR 1 HB 0.04 -0.08 0.06 -0.04 4.32 4.30 1azhA1 THR 1 HG23 0.05 0.02 -0.14 -0.04 1.22 1.10 1azhA1 GLN 2 H 0.04 0.05 0.04 -0.55 8.47 8.06 1azhA1 GLN 2 HA 0.02 0.12 0.50 -0.75 4.36 4.25 1azhA1 GLN 2 HB2 0.02 -0.00 0.05 -0.04 2.15 2.17 1azhA1 GLN 2 HB3 0.02 -0.07 0.10 -0.04 2.02 2.03 1azhA1 GLN 2 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1azhA1 GLN 2 HG3 0.02 0.02 -0.23 -0.04 2.39 2.15 1azhA1 GLN 2 HE21 0.01 0.05 0.10 -0.04 6.97 7.10 1azhA1 GLN 2 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1azhA1 SER 3 H 0.04 0.01 -0.02 -0.55 8.46 7.94 1azhA1 SER 3 HA 0.02 0.12 0.60 -0.75 4.49 4.48 1azhA1 SER 3 HB2 0.04 0.05 0.04 -0.04 3.95 4.04 1azhA1 SER 3 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1azhA1 HIS 4 H 0.12 0.03 -0.02 -0.55 8.41 8.00 1azhA1 HIS 4 HA 0.01 0.05 0.56 -0.75 4.63 4.49 1azhA1 HIS 4 HB2 0.01 -0.04 0.08 -0.04 3.26 3.27 1azhA1 HIS 4 HB3 0.01 -0.00 0.11 -0.04 3.20 3.27 1azhA1 HIS 4 HD2 0.00 -0.03 -0.00 -0.04 6.97 6.89 1azhA1 HIS 4 HE1 0.00 -0.20 -0.12 -0.04 7.75 7.39 1azhA1 ALA 5 H -0.22 0.12 0.07 -0.55 8.40 7.82 1azhA1 ALA 5 HA -0.02 0.23 0.29 -0.75 4.34 4.08 1azhA1 ALA 5 HB3 -0.08 0.01 0.00 -0.04 1.41 1.30 1azhA1 GLY 6 H 0.03 0.18 0.10 -0.55 8.43 8.20 1azhA1 GLY 6 HA2 0.10 -0.08 0.46 -0.51 4.01 3.97 1azhA1 GLY 6 HA3 0.08 0.17 0.24 -0.51 4.01 3.99 1azhA1 GLN 7 H 0.08 0.08 0.02 -0.55 8.47 8.11 1azhA1 GLN 7 HA 0.15 -0.09 0.16 -0.75 4.36 3.83 1azhA1 GLN 7 HB2 0.21 -0.05 -0.07 -0.04 2.15 2.19 1azhA1 GLN 7 HB3 0.11 0.04 0.02 -0.04 2.02 2.15 1azhA1 GLN 7 HG2 0.16 0.17 -0.61 -0.04 2.40 2.07 1azhA1 GLN 7 HG3 0.36 -0.13 -0.36 -0.04 2.39 2.22 1azhA1 GLN 7 HE21 0.14 0.09 -0.28 -0.04 6.97 6.88 1azhA1 GLN 7 HE22 0.07 0.37 -0.28 -0.04 7.69 7.81 1azhA1 CYS 8 H 0.05 0.05 0.13 -0.55 8.50 8.18 1azhA1 CYS 8 HA 0.04 0.16 0.70 -0.75 4.58 4.73 1azhA1 CYS 8 HB2 0.02 0.06 0.05 -0.04 2.97 3.05 1azhA1 CYS 8 HB3 0.01 0.03 0.04 -0.04 2.97 3.01 1azhA1 GLY 9 H 0.06 -0.02 -0.07 -0.55 8.43 7.85 1azhA1 GLY 9 HA2 0.15 -0.14 0.25 -0.51 4.01 3.76 1azhA1 GLY 9 HA3 0.25 0.11 0.37 -0.51 4.01 4.23 1azhA1 GLY 10 H -0.11 0.08 0.18 -0.55 8.43 8.04 1azhA1 GLY 10 HA2 0.02 0.20 0.75 -0.51 4.01 4.47 1azhA1 GLY 10 HA3 -0.04 0.04 0.48 -0.51 4.01 3.99 1azhA1 ILE 11 H -0.04 0.27 0.30 -0.55 8.25 8.22 1azhA1 ILE 11 HA -0.09 0.04 0.31 -0.75 4.18 3.69 1azhA1 ILE 11 HB -0.63 -0.09 0.26 -0.04 1.89 1.39 1azhA1 ILE 11 HG12 -0.12 0.03 0.06 -0.04 1.49 1.42 1azhA1 ILE 11 HG13 -0.08 0.04 0.15 -0.04 1.21 1.29 1azhA1 ILE 11 HG23 -0.55 0.01 0.00 -0.04 0.93 0.35 1azhA1 ILE 11 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 1azhA1 GLY 12 H 0.04 0.34 0.49 -0.55 8.43 8.75 1azhA1 GLY 12 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 1azhA1 GLY 12 HA3 0.01 0.05 0.58 -0.51 4.01 4.15 1azhA1 TYR 13 H 0.26 0.49 0.02 -0.55 8.29 8.52 1azhA1 TYR 13 HA 0.01 0.07 0.67 -0.75 4.56 4.55 1azhA1 TYR 13 HB2 0.07 0.01 0.01 -0.04 3.06 3.11 1azhA1 TYR 13 HB3 0.06 0.07 -0.05 -0.04 2.98 3.01 1azhA1 TYR 13 HD2 -0.01 0.04 -0.42 -0.04 7.15 6.71 1azhA1 TYR 13 HE2 -0.17 0.05 -0.10 -0.04 6.85 6.59 1azhA1 SER 14 H -0.06 0.10 0.07 -0.55 8.46 8.03 1azhA1 SER 14 HA 0.05 0.13 0.37 -0.75 4.49 4.28 1azhA1 SER 14 HB2 0.02 0.20 0.13 -0.04 3.95 4.25 1azhA1 SER 14 HB3 -0.02 -0.09 -0.10 -0.04 3.93 3.68 1azhA1 GLY 15 H -0.07 0.09 0.12 -0.55 8.43 8.02 1azhA1 GLY 15 HA2 -0.03 0.11 0.43 -0.51 4.01 4.00 1azhA1 GLY 15 HA3 -0.07 0.02 0.31 -0.51 4.01 3.75 1azhA1 PRO 16 HA 0.01 0.13 0.20 -0.51 4.44 4.28 1azhA1 PRO 16 HB2 0.01 0.00 0.21 -0.04 2.28 2.45 1azhA1 PRO 16 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 1azhA1 PRO 16 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 1azhA1 PRO 16 HG3 -0.01 0.05 0.11 -0.04 2.03 2.15 1azhA1 PRO 16 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 1azhA1 PRO 16 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 1azhA1 THR 17 H -0.05 0.58 0.29 -0.55 8.28 8.55 1azhA1 THR 17 HA -0.10 0.11 0.48 -0.75 4.39 4.12 1azhA1 THR 17 HB -0.35 -0.02 0.15 -0.04 4.32 4.06 1azhA1 THR 17 HG23 -0.26 0.03 -0.06 -0.04 1.22 0.89 1azhA1 VAL 18 H 0.01 0.55 -0.56 -0.55 8.24 7.68 1azhA1 VAL 18 HA 0.18 -0.02 -0.12 -0.75 4.13 3.42 1azhA1 VAL 18 HB 0.06 -0.07 -0.08 -0.04 2.12 1.99 1azhA1 VAL 18 HG13 0.04 0.03 0.06 -0.04 0.97 1.06 1azhA1 VAL 18 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.87 1azhA1 CYS 19 H 0.37 0.20 0.26 -0.55 8.50 8.78 1azhA1 CYS 19 HA 0.10 0.09 0.73 -0.75 4.58 4.74 1azhA1 CYS 19 HB2 0.19 0.04 0.12 -0.04 2.97 3.28 1azhA1 CYS 19 HB3 0.11 -0.04 0.05 -0.04 2.97 3.05 1azhA1 ALA 20 H 0.05 0.08 0.07 -0.55 8.40 8.05 1azhA1 ALA 20 HA 0.06 0.12 0.29 -0.75 4.34 4.05 1azhA1 ALA 20 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1azhA1 SER 21 H 0.06 0.15 0.09 -0.55 8.46 8.22 1azhA1 SER 21 HA 0.22 0.16 0.26 -0.75 4.49 4.37 1azhA1 SER 21 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.96 1azhA1 SER 21 HB3 -0.22 -0.02 0.03 -0.04 3.93 3.67 1azhA1 GLY 22 H 0.09 0.33 0.39 -0.55 8.43 8.70 1azhA1 GLY 22 HA2 0.00 -0.07 0.52 -0.51 4.01 3.95 1azhA1 GLY 22 HA3 0.01 0.01 0.41 -0.51 4.01 3.94 1azhA1 THR 23 H 0.18 0.18 0.02 -0.55 8.28 8.12 1azhA1 THR 23 HA 0.19 0.06 0.35 -0.75 4.39 4.23 1azhA1 THR 23 HB 0.07 0.00 -0.21 -0.04 4.32 4.14 1azhA1 THR 23 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1azhA1 THR 24 H 0.03 0.65 -0.03 -0.55 8.28 8.38 1azhA1 THR 24 HA 0.01 0.17 0.65 -0.75 4.39 4.46 1azhA1 THR 24 HB -0.00 -0.06 0.10 -0.04 4.32 4.32 1azhA1 THR 24 HG23 0.01 0.02 0.00 -0.04 1.22 1.20 1azhA1 CYS 25 H -0.01 0.16 -0.02 -0.55 8.50 8.09 1azhA1 CYS 25 HA -0.04 0.11 0.71 -0.75 4.58 4.61 1azhA1 CYS 25 HB2 -0.01 -0.01 -0.14 -0.04 2.97 2.76 1azhA1 CYS 25 HB3 -0.01 -0.02 0.17 -0.04 2.97 3.07 1azhA1 GLN 26 H -0.06 0.04 -0.22 -0.55 8.47 7.68 1azhA1 GLN 26 HA -0.04 0.17 0.72 -0.75 4.36 4.46 1azhA1 GLN 26 HB2 -0.03 -0.06 -0.15 -0.04 2.15 1.87 1azhA1 GLN 26 HB3 -0.05 -0.00 -0.03 -0.04 2.02 1.90 1azhA1 GLN 26 HG2 -0.03 0.05 -0.11 -0.04 2.40 2.27 1azhA1 GLN 26 HG3 -0.03 -0.00 -0.04 -0.04 2.39 2.28 1azhA1 GLN 26 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.80 1azhA1 GLN 26 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1azhA1 VAL 27 H -0.08 0.24 -0.04 -0.55 8.24 7.82 1azhA1 VAL 27 HA -0.15 -0.05 0.49 -0.75 4.13 3.67 1azhA1 VAL 27 HB -0.05 0.15 -0.33 -0.04 2.12 1.84 1azhA1 VAL 27 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 1azhA1 VAL 27 HG23 -0.04 -0.03 -0.51 -0.04 0.95 0.34 1azhA1 LEU 28 H -0.16 0.26 0.23 -0.55 8.37 8.15 1azhA1 LEU 28 HA -0.05 0.21 0.84 -0.75 4.35 4.60 1azhA1 LEU 28 HB2 0.03 -0.11 0.17 -0.04 1.64 1.69 1azhA1 LEU 28 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 1azhA1 LEU 28 HG -0.11 0.22 0.00 -0.04 1.64 1.72 1azhA1 LEU 28 HD13 -0.59 -0.01 0.02 -0.04 0.93 0.31 1azhA1 LEU 28 HD23 0.09 -0.03 0.02 -0.04 0.89 0.93 1azhA1 ASN 29 H -0.00 0.15 0.22 -0.55 8.53 8.34 1azhA1 ASN 29 HA 0.00 0.24 0.73 -0.75 4.76 4.98 1azhA1 ASN 29 HB2 0.06 -0.08 0.10 -0.04 2.88 2.91 1azhA1 ASN 29 HB3 -0.00 0.03 0.07 -0.04 2.79 2.85 1azhA1 ASN 29 HD21 0.01 0.22 -0.03 -0.04 7.03 7.18 1azhA1 ASN 29 HD22 0.02 -0.01 -0.12 -0.04 7.74 7.59 1azhA1 PRO 30 HA 0.04 0.10 0.18 -0.51 4.44 4.26 1azhA1 PRO 30 HB2 0.14 -0.04 0.11 -0.04 2.28 2.45 1azhA1 PRO 30 HB3 0.12 0.07 0.05 -0.04 2.02 2.21 1azhA1 PRO 30 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1azhA1 PRO 30 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 1azhA1 PRO 30 HD2 -0.01 0.10 0.16 -0.04 3.68 3.88 1azhA1 PRO 30 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 1azhA1 TYR 31 H 0.22 0.10 -0.05 -0.55 8.29 8.01 1azhA1 TYR 31 HA -0.03 -0.02 0.53 -0.75 4.56 4.29 1azhA1 TYR 31 HB2 0.10 -0.01 0.05 -0.04 3.06 3.16 1azhA1 TYR 31 HB3 0.17 0.10 0.04 -0.04 2.98 3.26 1azhA1 TYR 31 HD2 0.14 -0.04 0.01 -0.04 7.15 7.22 1azhA1 TYR 31 HE2 0.05 -0.00 0.02 -0.04 6.85 6.87 1azhA1 TYR 32 H -0.01 0.54 -0.06 -0.55 8.29 8.20 1azhA1 TYR 32 HA -0.88 -0.02 0.61 -0.75 4.56 3.51 1azhA1 TYR 32 HB2 -0.38 0.02 0.07 -0.04 3.06 2.72 1azhA1 TYR 32 HB3 -0.14 -0.04 0.28 -0.04 2.98 3.03 1azhA1 TYR 32 HD2 -0.14 -0.04 0.03 -0.04 7.15 6.96 1azhA1 TYR 32 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.83 1azhA1 SER 33 H -0.14 0.21 -0.05 -0.55 8.46 7.93 1azhA1 SER 33 HA -0.12 0.25 0.17 -0.75 4.49 4.03 1azhA1 SER 33 HB2 -0.06 -0.03 -0.06 -0.04 3.95 3.76 1azhA1 SER 33 HB3 -0.05 -0.02 -0.15 -0.04 3.93 3.67 1azhA1 GLN 34 H -0.39 0.52 0.12 -0.55 8.47 8.17 1azhA1 GLN 34 HA -0.17 0.15 0.67 -0.75 4.36 4.25 1azhA1 GLN 34 HB2 -0.38 -0.14 -0.43 -0.04 2.15 1.16 1azhA1 GLN 34 HB3 -1.27 0.05 -0.18 -0.04 2.02 0.58 1azhA1 GLN 34 HG2 -0.10 -0.02 -0.13 -0.04 2.40 2.11 1azhA1 GLN 34 HG3 -0.22 0.05 -0.09 -0.04 2.39 2.09 1azhA1 GLN 34 HE21 -0.00 0.18 0.05 -0.04 6.97 7.16 1azhA1 GLN 34 HE22 0.02 0.33 0.15 -0.04 7.69 8.16 1azhA1 CYS 35 H -0.11 0.15 0.06 -0.55 8.50 8.05 1azhA1 CYS 35 HA -0.05 -0.00 0.27 -0.75 4.58 4.04 1azhA1 CYS 35 HB2 -0.08 0.06 -0.13 -0.04 2.97 2.78 1azhA1 CYS 35 HB3 -0.22 -0.00 -0.54 -0.04 2.97 2.16 1azhA1 LEU 36 H -0.04 0.09 0.01 -0.55 8.37 7.89 1azhA1 LEU 36 HA -0.04 0.24 0.51 -0.75 4.35 4.31 1azhA1 LEU 36 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 1azhA1 LEU 36 HB3 -0.03 0.04 0.03 -0.04 1.64 1.64 1azhA1 LEU 36 HG -0.05 -0.01 -0.31 -0.04 1.64 1.22 1azhA1 LEU 36 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.86 1azhA1 LEU 36 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72