============================================================================= 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 -9.029 -5.356 -8.262 -99.200 -91.000 TYR 13 0.840 -4.447 6.457 2.733 -99.200 -91.000 TYR 31 0.840 2.641 10.439 8.012 -99.200 -91.000 TYR 32 0.840 0.730 4.278 -0.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA9 THR 1 HA 0.02 -0.07 0.22 -0.75 4.39 3.80 1azhA9 THR 1 HB 0.00 0.03 0.09 -0.04 4.32 4.40 1azhA9 THR 1 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 1azhA9 GLN 2 H 0.04 0.11 0.03 -0.55 8.47 8.10 1azhA9 GLN 2 HA 0.20 0.20 0.66 -0.75 4.36 4.67 1azhA9 GLN 2 HB2 0.06 0.06 0.12 -0.04 2.15 2.35 1azhA9 GLN 2 HB3 0.07 -0.05 0.21 -0.04 2.02 2.21 1azhA9 GLN 2 HG2 0.06 0.02 0.08 -0.04 2.40 2.52 1azhA9 GLN 2 HG3 0.18 -0.12 0.10 -0.04 2.39 2.50 1azhA9 GLN 2 HE21 0.15 -0.02 -0.07 -0.04 6.97 6.99 1azhA9 GLN 2 HE22 -0.12 0.03 -0.01 -0.04 7.69 7.54 1azhA9 SER 3 H -0.03 0.58 -0.43 -0.55 8.46 8.03 1azhA9 SER 3 HA -0.07 0.00 0.23 -0.75 4.49 3.91 1azhA9 SER 3 HB2 -0.17 0.03 0.11 -0.04 3.95 3.87 1azhA9 SER 3 HB3 -0.13 0.13 0.02 -0.04 3.93 3.91 1azhA9 HIS 4 H 0.02 0.48 0.05 -0.55 8.41 8.42 1azhA9 HIS 4 HA 0.01 0.17 0.66 -0.75 4.63 4.71 1azhA9 HIS 4 HB2 0.01 -0.07 0.02 -0.04 3.26 3.18 1azhA9 HIS 4 HB3 0.01 0.02 0.00 -0.04 3.20 3.18 1azhA9 HIS 4 HD2 0.01 -0.01 0.00 -0.04 6.97 6.92 1azhA9 HIS 4 HE1 0.01 0.04 -0.05 -0.04 7.75 7.70 1azhA9 ALA 5 H 0.13 0.18 0.15 -0.55 8.40 8.31 1azhA9 ALA 5 HA 0.05 0.13 0.71 -0.75 4.34 4.47 1azhA9 ALA 5 HB3 0.04 0.03 0.17 -0.04 1.41 1.61 1azhA9 GLY 6 H 0.03 0.29 0.04 -0.55 8.43 8.24 1azhA9 GLY 6 HA2 0.02 -0.14 0.75 -0.51 4.01 4.13 1azhA9 GLY 6 HA3 0.02 0.01 0.19 -0.51 4.01 3.72 1azhA9 GLN 7 H 0.04 0.04 -0.01 -0.55 8.47 7.99 1azhA9 GLN 7 HA 0.06 0.23 0.40 -0.75 4.36 4.29 1azhA9 GLN 7 HB2 0.06 -0.06 -0.06 -0.04 2.15 2.06 1azhA9 GLN 7 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.88 1azhA9 GLN 7 HG2 0.01 -0.07 -0.30 -0.04 2.40 2.00 1azhA9 GLN 7 HG3 0.13 0.16 -0.18 -0.04 2.39 2.46 1azhA9 GLN 7 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.78 1azhA9 GLN 7 HE22 -0.95 0.03 -0.08 -0.04 7.69 6.65 1azhA9 CYS 8 H 0.02 0.29 0.18 -0.55 8.50 8.45 1azhA9 CYS 8 HA 0.02 0.02 0.37 -0.75 4.58 4.23 1azhA9 CYS 8 HB2 0.02 0.02 -0.03 -0.04 2.97 2.93 1azhA9 CYS 8 HB3 0.01 -0.02 -0.06 -0.04 2.97 2.86 1azhA9 GLY 9 H 0.03 0.03 -0.40 -0.55 8.43 7.54 1azhA9 GLY 9 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 1azhA9 GLY 9 HA3 0.04 0.12 0.68 -0.51 4.01 4.35 1azhA9 GLY 10 H 0.09 0.26 0.10 -0.55 8.43 8.33 1azhA9 GLY 10 HA2 0.05 0.16 0.76 -0.51 4.01 4.47 1azhA9 GLY 10 HA3 0.08 0.13 0.49 -0.51 4.01 4.21 1azhA9 ILE 11 H 0.07 0.59 0.28 -0.55 8.25 8.64 1azhA9 ILE 11 HA -0.09 0.10 0.83 -0.75 4.18 4.27 1azhA9 ILE 11 HB -0.61 -0.06 0.23 -0.04 1.89 1.42 1azhA9 ILE 11 HG12 -0.13 0.05 -0.07 -0.04 1.49 1.31 1azhA9 ILE 11 HG13 -0.07 0.04 -0.05 -0.04 1.21 1.09 1azhA9 ILE 11 HG23 -0.52 -0.00 -0.04 -0.04 0.93 0.33 1azhA9 ILE 11 HD13 -0.17 -0.01 -0.06 -0.04 0.88 0.59 1azhA9 GLY 12 H -0.02 0.22 0.13 -0.55 8.43 8.21 1azhA9 GLY 12 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1azhA9 GLY 12 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 1azhA9 TYR 13 H 0.09 0.20 -0.11 -0.55 8.29 7.92 1azhA9 TYR 13 HA -0.02 0.05 0.67 -0.75 4.56 4.51 1azhA9 TYR 13 HB2 0.00 0.06 -0.65 -0.04 3.06 2.43 1azhA9 TYR 13 HB3 -0.00 -0.13 -0.11 -0.04 2.98 2.70 1azhA9 TYR 13 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.01 1azhA9 TYR 13 HE2 -0.09 0.00 0.01 -0.04 6.85 6.73 1azhA9 SER 14 H 0.16 0.08 0.15 -0.55 8.46 8.31 1azhA9 SER 14 HA 0.08 0.23 0.79 -0.75 4.49 4.83 1azhA9 SER 14 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.93 1azhA9 SER 14 HB3 0.04 0.07 0.05 -0.04 3.93 4.05 1azhA9 GLY 15 H 0.18 -0.07 0.14 -0.55 8.43 8.14 1azhA9 GLY 15 HA2 0.06 0.19 0.64 -0.51 4.01 4.39 1azhA9 GLY 15 HA3 0.08 -0.01 0.29 -0.51 4.01 3.86 1azhA9 PRO 16 HA 0.01 -0.07 0.36 -0.51 4.44 4.23 1azhA9 PRO 16 HB2 0.02 0.08 0.26 -0.04 2.28 2.60 1azhA9 PRO 16 HB3 0.02 -0.14 0.14 -0.04 2.02 2.00 1azhA9 PRO 16 HG2 0.04 0.09 0.16 -0.04 2.03 2.28 1azhA9 PRO 16 HG3 0.03 0.03 0.05 -0.04 2.03 2.11 1azhA9 PRO 16 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 1azhA9 PRO 16 HD3 0.04 0.34 0.25 -0.04 3.65 4.24 1azhA9 THR 17 H -0.11 0.36 0.33 -0.55 8.28 8.31 1azhA9 THR 17 HA -0.05 0.15 0.56 -0.75 4.39 4.30 1azhA9 THR 17 HB -0.16 0.08 0.12 -0.04 4.32 4.32 1azhA9 THR 17 HG23 -1.10 -0.03 0.04 -0.04 1.22 0.08 1azhA9 VAL 18 H -0.01 0.58 -0.43 -0.55 8.24 7.83 1azhA9 VAL 18 HA 0.10 -0.13 -0.03 -0.75 4.13 3.31 1azhA9 VAL 18 HB 0.01 -0.21 -0.17 -0.04 2.12 1.71 1azhA9 VAL 18 HG13 -0.05 0.07 -0.24 -0.04 0.97 0.71 1azhA9 VAL 18 HG23 0.01 0.02 -0.29 -0.04 0.95 0.64 1azhA9 CYS 19 H 0.07 -0.05 0.04 -0.55 8.50 8.01 1azhA9 CYS 19 HA 0.03 0.15 0.59 -0.75 4.58 4.60 1azhA9 CYS 19 HB2 -0.00 -0.01 0.18 -0.04 2.97 3.10 1azhA9 CYS 19 HB3 0.03 0.03 0.12 -0.04 2.97 3.10 1azhA9 ALA 20 H -0.01 0.04 0.10 -0.55 8.40 7.98 1azhA9 ALA 20 HA -0.01 0.12 0.61 -0.75 4.34 4.30 1azhA9 ALA 20 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1azhA9 SER 21 H -0.00 0.06 -0.02 -0.55 8.46 7.95 1azhA9 SER 21 HA 0.00 0.12 0.37 -0.75 4.49 4.22 1azhA9 SER 21 HB2 0.02 -0.15 -0.25 -0.04 3.95 3.53 1azhA9 SER 21 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1azhA9 GLY 22 H 0.01 0.25 0.21 -0.55 8.43 8.36 1azhA9 GLY 22 HA2 -0.00 0.09 0.47 -0.51 4.01 4.06 1azhA9 GLY 22 HA3 -0.01 -0.02 0.19 -0.51 4.01 3.66 1azhA9 THR 23 H 0.01 0.17 0.28 -0.55 8.28 8.19 1azhA9 THR 23 HA 0.02 0.03 -0.01 -0.75 4.39 3.67 1azhA9 THR 23 HB 0.02 0.05 0.01 -0.04 4.32 4.36 1azhA9 THR 23 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.96 1azhA9 THR 24 H 0.00 -0.03 -0.54 -0.55 8.28 7.16 1azhA9 THR 24 HA 0.00 0.15 0.67 -0.75 4.39 4.46 1azhA9 THR 24 HB -0.00 -0.09 0.06 -0.04 4.32 4.24 1azhA9 THR 24 HG23 0.00 0.03 -0.15 -0.04 1.22 1.07 1azhA9 CYS 25 H -0.00 0.18 0.02 -0.55 8.50 8.15 1azhA9 CYS 25 HA -0.00 0.12 0.43 -0.75 4.58 4.38 1azhA9 CYS 25 HB2 0.01 -0.02 -0.05 -0.04 2.97 2.86 1azhA9 CYS 25 HB3 0.00 0.01 0.17 -0.04 2.97 3.11 1azhA9 GLN 26 H -0.03 0.14 -0.12 -0.55 8.47 7.92 1azhA9 GLN 26 HA -0.02 0.17 0.67 -0.75 4.36 4.43 1azhA9 GLN 26 HB2 -0.02 -0.05 -0.16 -0.04 2.15 1.87 1azhA9 GLN 26 HB3 -0.04 0.12 0.12 -0.04 2.02 2.18 1azhA9 GLN 26 HG2 -0.03 0.03 0.03 -0.04 2.40 2.40 1azhA9 GLN 26 HG3 -0.02 0.01 0.06 -0.04 2.39 2.40 1azhA9 GLN 26 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1azhA9 GLN 26 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1azhA9 VAL 27 H -0.06 0.30 0.13 -0.55 8.24 8.06 1azhA9 VAL 27 HA -0.07 0.09 0.59 -0.75 4.13 3.98 1azhA9 VAL 27 HB -0.01 0.15 -0.33 -0.04 2.12 1.89 1azhA9 VAL 27 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1azhA9 VAL 27 HG23 -0.00 0.03 -0.54 -0.04 0.95 0.39 1azhA9 LEU 28 H -0.22 0.60 0.22 -0.55 8.37 8.41 1azhA9 LEU 28 HA -0.14 0.14 0.79 -0.75 4.35 4.39 1azhA9 LEU 28 HB2 -0.43 -0.05 0.20 -0.04 1.64 1.33 1azhA9 LEU 28 HB3 -0.18 -0.00 0.05 -0.04 1.64 1.46 1azhA9 LEU 28 HG -0.29 0.07 -0.08 -0.04 1.64 1.30 1azhA9 LEU 28 HD13 -1.08 -0.06 -0.20 -0.04 0.93 -0.45 1azhA9 LEU 28 HD23 -0.32 -0.02 -0.02 -0.04 0.89 0.49 1azhA9 ASN 29 H -0.05 0.20 0.21 -0.55 8.53 8.33 1azhA9 ASN 29 HA -0.00 0.24 0.54 -0.75 4.76 4.79 1azhA9 ASN 29 HB2 0.06 -0.09 0.06 -0.04 2.88 2.87 1azhA9 ASN 29 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 1azhA9 ASN 29 HD21 -0.01 0.13 0.12 -0.04 7.03 7.23 1azhA9 ASN 29 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 1azhA9 PRO 30 HA 0.08 0.11 0.20 -0.51 4.44 4.32 1azhA9 PRO 30 HB2 0.18 -0.05 0.10 -0.04 2.28 2.48 1azhA9 PRO 30 HB3 0.14 0.07 0.04 -0.04 2.02 2.23 1azhA9 PRO 30 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 1azhA9 PRO 30 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1azhA9 PRO 30 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 1azhA9 PRO 30 HD3 0.01 0.20 0.15 -0.04 3.65 3.97 1azhA9 TYR 31 H 0.27 0.09 -0.12 -0.55 8.29 7.98 1azhA9 TYR 31 HA 0.07 0.04 0.51 -0.75 4.56 4.42 1azhA9 TYR 31 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 1azhA9 TYR 31 HB3 0.11 0.10 0.11 -0.04 2.98 3.26 1azhA9 TYR 31 HD2 0.05 -0.01 -0.01 -0.04 7.15 7.14 1azhA9 TYR 31 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 1azhA9 TYR 32 H 0.22 0.52 -0.23 -0.55 8.29 8.25 1azhA9 TYR 32 HA -0.06 0.09 0.69 -0.75 4.56 4.53 1azhA9 TYR 32 HB2 -0.02 0.02 -0.04 -0.04 3.06 2.98 1azhA9 TYR 32 HB3 -0.02 -0.10 0.20 -0.04 2.98 3.02 1azhA9 TYR 32 HD2 -0.10 0.02 -0.20 -0.04 7.15 6.84 1azhA9 TYR 32 HE2 -0.09 -0.02 -0.16 -0.04 6.85 6.53 1azhA9 SER 33 H 0.15 0.20 -0.01 -0.55 8.46 8.25 1azhA9 SER 33 HA -0.04 0.18 0.40 -0.75 4.49 4.29 1azhA9 SER 33 HB2 0.03 0.09 0.02 -0.04 3.95 4.05 1azhA9 SER 33 HB3 0.04 -0.05 -0.00 -0.04 3.93 3.88 1azhA9 GLN 34 H -0.18 0.28 -0.09 -0.55 8.47 7.93 1azhA9 GLN 34 HA -0.04 0.25 0.16 -0.75 4.36 3.98 1azhA9 GLN 34 HB2 0.11 0.14 -0.10 -0.04 2.15 2.26 1azhA9 GLN 34 HB3 -0.17 0.04 -0.14 -0.04 2.02 1.71 1azhA9 GLN 34 HG2 0.07 -0.11 -0.19 -0.04 2.40 2.13 1azhA9 GLN 34 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.29 1azhA9 GLN 34 HE21 0.01 0.25 -0.23 -0.04 6.97 6.96 1azhA9 GLN 34 HE22 -0.00 -0.21 -0.17 -0.04 7.69 7.26 1azhA9 CYS 35 H -0.09 0.06 -0.02 -0.55 8.50 7.89 1azhA9 CYS 35 HA -0.06 -0.04 0.29 -0.75 4.58 4.02 1azhA9 CYS 35 HB2 -0.19 -0.04 -0.03 -0.04 2.97 2.67 1azhA9 CYS 35 HB3 -0.12 0.11 -0.04 -0.04 2.97 2.88 1azhA9 LEU 36 H -0.04 0.07 -0.04 -0.55 8.37 7.82 1azhA9 LEU 36 HA -0.04 0.23 0.57 -0.75 4.35 4.36 1azhA9 LEU 36 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.57 1azhA9 LEU 36 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.61 1azhA9 LEU 36 HG -0.04 0.18 -0.49 -0.04 1.64 1.25 1azhA9 LEU 36 HD13 -0.03 -0.03 -0.45 -0.04 0.93 0.38 1azhA9 LEU 36 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.62