============================================================================= 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 -4.497 -10.708 -6.868 -99.200 -91.000 TYR 13 0.840 -2.065 7.957 2.100 -99.200 -91.000 TYR 31 0.840 3.010 9.026 10.574 -99.200 -91.000 TYR 32 0.840 2.639 6.350 0.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA5 THR 1 HA 0.11 -0.11 0.15 -0.75 4.39 3.78 1azhA5 THR 1 HB 0.07 0.02 -0.12 -0.04 4.32 4.25 1azhA5 THR 1 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 1azhA5 GLN 2 H 0.68 -0.13 0.03 -0.55 8.47 8.50 1azhA5 GLN 2 HA 0.06 0.24 0.52 -0.75 4.36 4.43 1azhA5 GLN 2 HB2 0.10 0.08 0.07 -0.04 2.15 2.37 1azhA5 GLN 2 HB3 0.06 -0.14 0.17 -0.04 2.02 2.08 1azhA5 GLN 2 HG2 0.02 0.05 0.04 -0.04 2.40 2.48 1azhA5 GLN 2 HG3 0.02 -0.00 0.01 -0.04 2.39 2.39 1azhA5 GLN 2 HE21 -0.00 0.03 -0.18 -0.04 6.97 6.78 1azhA5 GLN 2 HE22 -0.02 -0.02 -0.19 -0.04 7.69 7.42 1azhA5 SER 3 H -0.22 0.09 0.12 -0.55 8.46 7.91 1azhA5 SER 3 HA -0.06 0.22 0.65 -0.75 4.49 4.55 1azhA5 SER 3 HB2 -0.10 0.03 0.11 -0.04 3.95 3.95 1azhA5 SER 3 HB3 -0.10 0.02 0.02 -0.04 3.93 3.83 1azhA5 HIS 4 H -0.20 -0.15 -0.08 -0.55 8.41 7.43 1azhA5 HIS 4 HA -0.00 0.08 0.38 -0.75 4.63 4.34 1azhA5 HIS 4 HB2 -0.00 -0.00 0.03 -0.04 3.26 3.25 1azhA5 HIS 4 HB3 -0.00 0.18 -0.18 -0.04 3.20 3.16 1azhA5 HIS 4 HD2 -0.00 0.09 -0.03 -0.04 6.97 6.99 1azhA5 HIS 4 HE1 -0.00 0.06 0.03 -0.04 7.75 7.79 1azhA5 ALA 5 H 0.01 0.28 0.27 -0.55 8.40 8.41 1azhA5 ALA 5 HA 0.01 0.01 0.10 -0.75 4.34 3.70 1azhA5 ALA 5 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 1azhA5 GLY 6 H 0.00 0.04 -0.08 -0.55 8.43 7.85 1azhA5 GLY 6 HA2 0.01 0.17 0.80 -0.51 4.01 4.48 1azhA5 GLY 6 HA3 0.00 -0.15 0.48 -0.51 4.01 3.83 1azhA5 GLN 7 H -0.02 0.18 0.10 -0.55 8.47 8.18 1azhA5 GLN 7 HA -0.00 0.05 0.74 -0.75 4.36 4.39 1azhA5 GLN 7 HB2 -0.03 -0.12 0.18 -0.04 2.15 2.13 1azhA5 GLN 7 HB3 -0.14 0.40 0.24 -0.04 2.02 2.47 1azhA5 GLN 7 HG2 -0.28 -0.06 -0.06 -0.04 2.40 1.96 1azhA5 GLN 7 HG3 -0.06 -0.02 -0.04 -0.04 2.39 2.23 1azhA5 GLN 7 HE21 -0.83 -0.02 -0.02 -0.04 6.97 6.05 1azhA5 GLN 7 HE22 -1.37 0.01 0.01 -0.04 7.69 6.30 1azhA5 CYS 8 H -0.01 0.33 0.04 -0.55 8.50 8.31 1azhA5 CYS 8 HA -0.02 -0.01 0.25 -0.75 4.58 4.05 1azhA5 CYS 8 HB2 -0.01 0.04 -0.09 -0.04 2.97 2.87 1azhA5 CYS 8 HB3 -0.00 0.04 -0.09 -0.04 2.97 2.88 1azhA5 GLY 9 H -0.05 0.08 -0.28 -0.55 8.43 7.64 1azhA5 GLY 9 HA2 -0.04 -0.11 0.11 -0.51 4.01 3.46 1azhA5 GLY 9 HA3 0.00 0.12 0.58 -0.51 4.01 4.21 1azhA5 GLY 10 H 0.05 0.01 0.06 -0.55 8.43 8.00 1azhA5 GLY 10 HA2 0.02 0.12 0.50 -0.51 4.01 4.14 1azhA5 GLY 10 HA3 0.05 -0.10 0.31 -0.51 4.01 3.76 1azhA5 ILE 11 H 0.10 0.22 0.11 -0.55 8.25 8.13 1azhA5 ILE 11 HA 0.05 0.14 0.74 -0.75 4.18 4.35 1azhA5 ILE 11 HB -0.22 -0.04 0.03 -0.04 1.89 1.61 1azhA5 ILE 11 HG12 -0.04 0.10 -0.09 -0.04 1.49 1.41 1azhA5 ILE 11 HG13 -0.07 -0.02 -0.38 -0.04 1.21 0.70 1azhA5 ILE 11 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1azhA5 ILE 11 HD13 -0.19 -0.04 -0.09 -0.04 0.88 0.52 1azhA5 GLY 12 H 0.09 0.19 -0.00 -0.55 8.43 8.16 1azhA5 GLY 12 HA2 0.07 0.00 0.37 -0.51 4.01 3.94 1azhA5 GLY 12 HA3 0.12 0.08 0.62 -0.51 4.01 4.32 1azhA5 TYR 13 H 0.24 0.53 -0.33 -0.55 8.29 8.18 1azhA5 TYR 13 HA -0.01 0.06 0.63 -0.75 4.56 4.49 1azhA5 TYR 13 HB2 0.02 0.09 0.22 -0.04 3.06 3.35 1azhA5 TYR 13 HB3 -0.05 -0.06 -0.03 -0.04 2.98 2.80 1azhA5 TYR 13 HD2 -0.01 0.12 0.08 -0.04 7.15 7.30 1azhA5 TYR 13 HE2 -0.10 -0.00 -0.00 -0.04 6.85 6.70 1azhA5 SER 14 H 0.17 0.23 0.18 -0.55 8.46 8.50 1azhA5 SER 14 HA 0.05 0.15 0.61 -0.75 4.49 4.55 1azhA5 SER 14 HB2 0.05 0.08 -0.29 -0.04 3.95 3.75 1azhA5 SER 14 HB3 0.04 0.00 -0.09 -0.04 3.93 3.85 1azhA5 GLY 15 H 0.02 0.13 0.16 -0.55 8.43 8.19 1azhA5 GLY 15 HA2 0.01 0.02 0.34 -0.51 4.01 3.88 1azhA5 GLY 15 HA3 0.01 0.08 0.48 -0.51 4.01 4.07 1azhA5 PRO 16 HA -0.01 0.10 0.21 -0.51 4.44 4.22 1azhA5 PRO 16 HB2 -0.00 0.02 0.24 -0.04 2.28 2.50 1azhA5 PRO 16 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1azhA5 PRO 16 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 1azhA5 PRO 16 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1azhA5 PRO 16 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 1azhA5 PRO 16 HD3 0.00 0.06 0.22 -0.04 3.65 3.90 1azhA5 THR 17 H -0.04 0.74 0.18 -0.55 8.28 8.60 1azhA5 THR 17 HA -0.05 0.07 0.46 -0.75 4.39 4.12 1azhA5 THR 17 HB -0.25 -0.08 0.14 -0.04 4.32 4.09 1azhA5 THR 17 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 1azhA5 VAL 18 H -0.03 0.52 -0.48 -0.55 8.24 7.70 1azhA5 VAL 18 HA -0.03 -0.10 -0.09 -0.75 4.13 3.16 1azhA5 VAL 18 HB -0.01 -0.03 -0.10 -0.04 2.12 1.93 1azhA5 VAL 18 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.92 1azhA5 VAL 18 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.78 1azhA5 CYS 19 H -0.00 0.01 0.25 -0.55 8.50 8.20 1azhA5 CYS 19 HA 0.00 0.17 0.71 -0.75 4.58 4.71 1azhA5 CYS 19 HB2 0.00 0.13 0.09 -0.04 2.97 3.15 1azhA5 CYS 19 HB3 0.00 -0.27 0.22 -0.04 2.97 2.88 1azhA5 ALA 20 H 0.01 0.07 0.17 -0.55 8.40 8.10 1azhA5 ALA 20 HA 0.01 0.13 0.40 -0.75 4.34 4.12 1azhA5 ALA 20 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1azhA5 SER 21 H -0.01 0.11 0.12 -0.55 8.46 8.13 1azhA5 SER 21 HA 0.02 0.16 0.03 -0.75 4.49 3.95 1azhA5 SER 21 HB2 -0.06 -0.03 0.16 -0.04 3.95 3.98 1azhA5 SER 21 HB3 -0.14 -0.04 0.17 -0.04 3.93 3.88 1azhA5 GLY 22 H 0.02 0.75 0.43 -0.55 8.43 9.09 1azhA5 GLY 22 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1azhA5 GLY 22 HA3 0.02 -0.00 0.35 -0.51 4.01 3.87 1azhA5 THR 23 H 0.05 0.69 -0.08 -0.55 8.28 8.40 1azhA5 THR 23 HA 0.04 -0.02 0.21 -0.75 4.39 3.87 1azhA5 THR 23 HB 0.11 -0.11 0.07 -0.04 4.32 4.35 1azhA5 THR 23 HG23 0.05 0.03 0.09 -0.04 1.22 1.35 1azhA5 THR 24 H 0.02 0.11 -0.21 -0.55 8.28 7.65 1azhA5 THR 24 HA 0.01 0.07 0.54 -0.75 4.39 4.25 1azhA5 THR 24 HB 0.01 -0.20 -0.03 -0.04 4.32 4.05 1azhA5 THR 24 HG23 0.01 0.07 -0.12 -0.04 1.22 1.14 1azhA5 CYS 25 H 0.01 0.18 0.02 -0.55 8.50 8.16 1azhA5 CYS 25 HA 0.01 0.14 0.61 -0.75 4.58 4.59 1azhA5 CYS 25 HB2 0.00 0.06 -0.14 -0.04 2.97 2.85 1azhA5 CYS 25 HB3 0.00 0.01 0.14 -0.04 2.97 3.07 1azhA5 GLN 26 H 0.01 0.56 -0.04 -0.55 8.47 8.46 1azhA5 GLN 26 HA -0.00 0.16 0.69 -0.75 4.36 4.45 1azhA5 GLN 26 HB2 -0.00 -0.01 -0.09 -0.04 2.15 2.01 1azhA5 GLN 26 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1azhA5 GLN 26 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.28 1azhA5 GLN 26 HG3 -0.01 0.11 -0.22 -0.04 2.39 2.22 1azhA5 GLN 26 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1azhA5 GLN 26 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1azhA5 VAL 27 H -0.01 0.16 0.14 -0.55 8.24 7.97 1azhA5 VAL 27 HA -0.02 0.03 0.27 -0.75 4.13 3.66 1azhA5 VAL 27 HB -0.02 0.02 -0.02 -0.04 2.12 2.07 1azhA5 VAL 27 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1azhA5 VAL 27 HG23 -0.03 0.04 -0.50 -0.04 0.95 0.43 1azhA5 LEU 28 H -0.08 0.32 0.27 -0.55 8.37 8.33 1azhA5 LEU 28 HA -0.07 0.15 0.79 -0.75 4.35 4.47 1azhA5 LEU 28 HB2 -0.31 0.05 0.24 -0.04 1.64 1.58 1azhA5 LEU 28 HB3 -0.17 0.00 0.04 -0.04 1.64 1.48 1azhA5 LEU 28 HG -0.10 0.03 0.04 -0.04 1.64 1.57 1azhA5 LEU 28 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.61 1azhA5 LEU 28 HD23 -0.22 -0.00 -0.01 -0.04 0.89 0.61 1azhA5 ASN 29 H -0.09 0.29 0.25 -0.55 8.53 8.43 1azhA5 ASN 29 HA -0.01 0.22 0.43 -0.75 4.76 4.66 1azhA5 ASN 29 HB2 0.07 0.03 0.13 -0.04 2.88 3.07 1azhA5 ASN 29 HB3 0.01 0.09 0.03 -0.04 2.79 2.88 1azhA5 ASN 29 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.93 1azhA5 ASN 29 HD22 0.06 0.03 0.01 -0.04 7.74 7.79 1azhA5 PRO 30 HA -0.09 0.06 0.15 -0.51 4.44 4.06 1azhA5 PRO 30 HB2 -0.37 0.06 -0.01 -0.04 2.28 1.93 1azhA5 PRO 30 HB3 -0.12 0.05 0.08 -0.04 2.02 1.98 1azhA5 PRO 30 HG2 -0.13 0.01 0.08 -0.04 2.03 1.95 1azhA5 PRO 30 HG3 -0.05 0.08 0.06 -0.04 2.03 2.09 1azhA5 PRO 30 HD2 0.04 0.12 0.19 -0.04 3.68 3.99 1azhA5 PRO 30 HD3 -0.02 0.18 0.12 -0.04 3.65 3.89 1azhA5 TYR 31 H 0.01 0.07 -0.30 -0.55 8.29 7.52 1azhA5 TYR 31 HA 0.11 0.12 0.59 -0.75 4.56 4.63 1azhA5 TYR 31 HB2 0.11 -0.02 0.07 -0.04 3.06 3.17 1azhA5 TYR 31 HB3 0.11 0.06 0.17 -0.04 2.98 3.28 1azhA5 TYR 31 HD2 0.04 0.06 -0.01 -0.04 7.15 7.19 1azhA5 TYR 31 HE2 0.02 0.00 -0.04 -0.04 6.85 6.80 1azhA5 TYR 32 H 0.18 0.54 -0.18 -0.55 8.29 8.28 1azhA5 TYR 32 HA 0.06 -0.08 0.41 -0.75 4.56 4.19 1azhA5 TYR 32 HB2 -0.15 -0.00 0.19 -0.04 3.06 3.06 1azhA5 TYR 32 HB3 0.29 0.03 -0.15 -0.04 2.98 3.10 1azhA5 TYR 32 HD2 0.06 0.03 -0.33 -0.04 7.15 6.87 1azhA5 TYR 32 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1azhA5 SER 33 H 0.13 0.06 0.07 -0.55 8.46 8.18 1azhA5 SER 33 HA 0.05 0.12 0.49 -0.75 4.49 4.40 1azhA5 SER 33 HB2 0.03 0.05 -0.14 -0.04 3.95 3.84 1azhA5 SER 33 HB3 0.03 -0.03 -0.07 -0.04 3.93 3.82 1azhA5 GLN 34 H 0.04 0.78 0.23 -0.55 8.47 8.97 1azhA5 GLN 34 HA 0.12 0.07 0.60 -0.75 4.36 4.40 1azhA5 GLN 34 HB2 0.07 0.02 -0.12 -0.04 2.15 2.07 1azhA5 GLN 34 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 1azhA5 GLN 34 HG2 0.05 0.04 -0.15 -0.04 2.40 2.30 1azhA5 GLN 34 HG3 0.18 -0.01 0.02 -0.04 2.39 2.54 1azhA5 GLN 34 HE21 0.32 0.00 -0.03 -0.04 6.97 7.22 1azhA5 GLN 34 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1azhA5 CYS 35 H 0.05 0.09 -0.09 -0.55 8.50 8.00 1azhA5 CYS 35 HA 0.02 0.25 0.29 -0.75 4.58 4.38 1azhA5 CYS 35 HB2 0.02 -0.12 0.06 -0.04 2.97 2.88 1azhA5 CYS 35 HB3 0.03 0.02 0.10 -0.04 2.97 3.08 1azhA5 LEU 36 H 0.01 0.55 0.03 -0.55 8.37 8.41 1azhA5 LEU 36 HA 0.00 0.18 0.50 -0.75 4.35 4.28 1azhA5 LEU 36 HB2 -0.00 0.04 -0.09 -0.04 1.64 1.55 1azhA5 LEU 36 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1azhA5 LEU 36 HG -0.01 0.02 -0.07 -0.04 1.64 1.55 1azhA5 LEU 36 HD13 -0.00 0.03 -0.41 -0.04 0.93 0.51 1azhA5 LEU 36 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72