============================================================================= 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 -5.802 -1.370 -1.040 -99.200 -91.000 TYR 13 0.840 -3.751 7.046 1.437 -99.200 -91.000 TYR 31 0.840 2.533 8.558 10.951 -99.200 -91.000 TYR 32 0.840 2.351 6.420 0.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA7 THR 1 HA 0.01 -0.09 0.10 -0.75 4.39 3.66 1azhA7 THR 1 HB 0.01 -0.06 -0.15 -0.04 4.32 4.08 1azhA7 THR 1 HG23 0.02 0.04 -0.07 -0.04 1.22 1.18 1azhA7 GLN 2 H 0.02 0.15 0.09 -0.55 8.47 8.18 1azhA7 GLN 2 HA 0.01 0.09 0.78 -0.75 4.36 4.49 1azhA7 GLN 2 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1azhA7 GLN 2 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 1azhA7 GLN 2 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.28 1azhA7 GLN 2 HG3 0.01 0.03 -0.00 -0.04 2.39 2.38 1azhA7 GLN 2 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.85 1azhA7 GLN 2 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1azhA7 SER 3 H 0.02 0.13 0.11 -0.55 8.46 8.17 1azhA7 SER 3 HA 0.04 0.05 0.31 -0.75 4.49 4.13 1azhA7 SER 3 HB2 0.03 -0.03 0.12 -0.04 3.95 4.03 1azhA7 SER 3 HB3 0.02 -0.00 -0.08 -0.04 3.93 3.83 1azhA7 HIS 4 H 0.12 0.16 0.02 -0.55 8.41 8.16 1azhA7 HIS 4 HA -0.00 0.13 0.58 -0.75 4.63 4.58 1azhA7 HIS 4 HB2 -0.00 -0.01 0.06 -0.04 3.26 3.27 1azhA7 HIS 4 HB3 -0.00 0.02 0.16 -0.04 3.20 3.33 1azhA7 HIS 4 HD2 -0.00 0.11 0.00 -0.04 6.97 7.03 1azhA7 HIS 4 HE1 -0.04 -0.01 -0.58 -0.04 7.75 7.07 1azhA7 ALA 5 H 0.10 0.64 -0.37 -0.55 8.40 8.22 1azhA7 ALA 5 HA -0.00 -0.02 0.38 -0.75 4.34 3.95 1azhA7 ALA 5 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1azhA7 GLY 6 H -0.08 0.32 0.20 -0.55 8.43 8.33 1azhA7 GLY 6 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 1azhA7 GLY 6 HA3 -0.02 0.04 0.85 -0.51 4.01 4.37 1azhA7 GLN 7 H -0.06 0.33 0.14 -0.55 8.47 8.33 1azhA7 GLN 7 HA -0.11 0.08 0.51 -0.75 4.36 4.09 1azhA7 GLN 7 HB2 -0.02 -0.15 0.24 -0.04 2.15 2.19 1azhA7 GLN 7 HB3 -0.14 0.24 0.29 -0.04 2.02 2.37 1azhA7 GLN 7 HG2 -0.43 0.01 0.14 -0.04 2.40 2.08 1azhA7 GLN 7 HG3 -0.24 0.11 0.15 -0.04 2.39 2.38 1azhA7 GLN 7 HE21 -0.97 -0.03 0.11 -0.04 6.97 6.04 1azhA7 GLN 7 HE22 -1.93 -0.03 0.04 -0.04 7.69 5.72 1azhA7 CYS 8 H -0.25 0.62 -0.00 -0.55 8.50 8.32 1azhA7 CYS 8 HA -0.88 0.08 0.18 -0.75 4.58 3.21 1azhA7 CYS 8 HB2 -0.14 -0.05 0.04 -0.04 2.97 2.79 1azhA7 CYS 8 HB3 -0.18 0.07 0.07 -0.04 2.97 2.89 1azhA7 GLY 9 H -0.14 0.00 -0.50 -0.55 8.43 7.25 1azhA7 GLY 9 HA2 0.03 0.13 0.47 -0.51 4.01 4.13 1azhA7 GLY 9 HA3 0.00 0.02 0.42 -0.51 4.01 3.95 1azhA7 GLY 10 H -0.00 0.60 0.15 -0.55 8.43 8.63 1azhA7 GLY 10 HA2 0.00 0.02 0.51 -0.51 4.01 4.03 1azhA7 GLY 10 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 1azhA7 ILE 11 H -0.01 0.24 0.12 -0.55 8.25 8.05 1azhA7 ILE 11 HA 0.02 0.06 0.40 -0.75 4.18 3.90 1azhA7 ILE 11 HB -0.25 -0.02 0.09 -0.04 1.89 1.67 1azhA7 ILE 11 HG12 -0.06 0.00 0.04 -0.04 1.49 1.43 1azhA7 ILE 11 HG13 -0.09 0.06 0.13 -0.04 1.21 1.27 1azhA7 ILE 11 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.80 1azhA7 ILE 11 HD13 -0.21 -0.04 -0.02 -0.04 0.88 0.58 1azhA7 GLY 12 H 0.08 0.47 0.29 -0.55 8.43 8.72 1azhA7 GLY 12 HA2 0.07 -0.02 0.39 -0.51 4.01 3.95 1azhA7 GLY 12 HA3 0.13 0.13 0.71 -0.51 4.01 4.47 1azhA7 TYR 13 H 0.18 0.19 -0.47 -0.55 8.29 7.64 1azhA7 TYR 13 HA -0.02 0.11 0.54 -0.75 4.56 4.45 1azhA7 TYR 13 HB2 -0.06 0.03 0.08 -0.04 3.06 3.07 1azhA7 TYR 13 HB3 -0.10 -0.07 0.22 -0.04 2.98 2.99 1azhA7 TYR 13 HD2 -0.14 -0.03 -0.18 -0.04 7.15 6.76 1azhA7 TYR 13 HE2 -0.11 0.05 -0.12 -0.04 6.85 6.63 1azhA7 SER 14 H 0.10 0.60 -0.02 -0.55 8.46 8.60 1azhA7 SER 14 HA 0.11 0.07 0.62 -0.75 4.49 4.54 1azhA7 SER 14 HB2 0.05 0.04 0.20 -0.04 3.95 4.20 1azhA7 SER 14 HB3 0.05 -0.01 0.12 -0.04 3.93 4.06 1azhA7 GLY 15 H 0.22 0.35 0.01 -0.55 8.43 8.47 1azhA7 GLY 15 HA2 0.07 0.03 0.39 -0.51 4.01 3.99 1azhA7 GLY 15 HA3 0.12 0.05 0.27 -0.51 4.01 3.95 1azhA7 PRO 16 HA -0.14 -0.01 0.39 -0.51 4.44 4.17 1azhA7 PRO 16 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 1azhA7 PRO 16 HB3 -0.03 0.01 0.06 -0.04 2.02 2.03 1azhA7 PRO 16 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1azhA7 PRO 16 HG3 -0.05 0.03 0.06 -0.04 2.03 2.04 1azhA7 PRO 16 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 1azhA7 PRO 16 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1azhA7 THR 17 H 0.00 0.08 0.05 -0.55 8.28 7.87 1azhA7 THR 17 HA 0.04 0.01 0.34 -0.75 4.39 4.02 1azhA7 THR 17 HB -0.02 0.14 0.34 -0.04 4.32 4.74 1azhA7 THR 17 HG23 -0.36 0.04 -0.20 -0.04 1.22 0.66 1azhA7 VAL 18 H 0.05 0.14 0.15 -0.55 8.24 8.02 1azhA7 VAL 18 HA 0.16 0.09 0.61 -0.75 4.13 4.23 1azhA7 VAL 18 HB 0.07 -0.10 -0.05 -0.04 2.12 2.00 1azhA7 VAL 18 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1azhA7 VAL 18 HG23 0.13 0.05 -0.06 -0.04 0.95 1.03 1azhA7 CYS 19 H 0.05 0.63 0.33 -0.55 8.50 8.96 1azhA7 CYS 19 HA 0.03 0.13 0.74 -0.75 4.58 4.72 1azhA7 CYS 19 HB2 0.02 -0.05 0.20 -0.04 2.97 3.10 1azhA7 CYS 19 HB3 0.02 -0.04 0.09 -0.04 2.97 3.00 1azhA7 ALA 20 H 0.01 0.02 0.11 -0.55 8.40 8.00 1azhA7 ALA 20 HA 0.01 0.20 0.63 -0.75 4.34 4.43 1azhA7 ALA 20 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 1azhA7 SER 21 H 0.01 0.17 0.11 -0.55 8.46 8.20 1azhA7 SER 21 HA 0.01 0.09 0.81 -0.75 4.49 4.64 1azhA7 SER 21 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1azhA7 SER 21 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1azhA7 GLY 22 H 0.00 0.13 0.06 -0.55 8.43 8.07 1azhA7 GLY 22 HA2 -0.00 0.15 0.54 -0.51 4.01 4.20 1azhA7 GLY 22 HA3 -0.00 0.02 0.23 -0.51 4.01 3.74 1azhA7 THR 23 H -0.00 0.08 0.09 -0.55 8.28 7.90 1azhA7 THR 23 HA -0.02 -0.07 0.34 -0.75 4.39 3.88 1azhA7 THR 23 HB -0.01 0.17 0.08 -0.04 4.32 4.52 1azhA7 THR 23 HG23 -0.01 0.01 0.01 -0.04 1.22 1.18 1azhA7 THR 24 H -0.02 -0.03 -0.25 -0.55 8.28 7.43 1azhA7 THR 24 HA -0.02 0.13 0.67 -0.75 4.39 4.41 1azhA7 THR 24 HB -0.02 -0.17 0.01 -0.04 4.32 4.10 1azhA7 THR 24 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 1azhA7 CYS 25 H -0.03 0.15 -0.02 -0.55 8.50 8.06 1azhA7 CYS 25 HA -0.04 0.15 0.44 -0.75 4.58 4.38 1azhA7 CYS 25 HB2 -0.07 0.13 -0.31 -0.04 2.97 2.68 1azhA7 CYS 25 HB3 -0.04 -0.01 0.09 -0.04 2.97 2.96 1azhA7 GLN 26 H -0.02 0.66 0.23 -0.55 8.47 8.79 1azhA7 GLN 26 HA -0.02 0.17 0.76 -0.75 4.36 4.52 1azhA7 GLN 26 HB2 -0.02 -0.05 -0.05 -0.04 2.15 2.00 1azhA7 GLN 26 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1azhA7 GLN 26 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 1azhA7 GLN 26 HG3 -0.02 0.14 -0.16 -0.04 2.39 2.30 1azhA7 GLN 26 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 1azhA7 GLN 26 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 1azhA7 VAL 27 H -0.02 0.14 0.15 -0.55 8.24 7.97 1azhA7 VAL 27 HA -0.01 0.07 0.29 -0.75 4.13 3.73 1azhA7 VAL 27 HB -0.02 0.01 0.02 -0.04 2.12 2.09 1azhA7 VAL 27 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 1azhA7 VAL 27 HG23 -0.02 0.04 -0.48 -0.04 0.95 0.45 1azhA7 LEU 28 H -0.03 0.55 0.37 -0.55 8.37 8.71 1azhA7 LEU 28 HA -0.05 0.13 0.81 -0.75 4.35 4.49 1azhA7 LEU 28 HB2 -0.20 0.08 0.22 -0.04 1.64 1.70 1azhA7 LEU 28 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.50 1azhA7 LEU 28 HG -0.10 0.01 0.04 -0.04 1.64 1.55 1azhA7 LEU 28 HD13 -0.13 0.00 -0.16 -0.04 0.93 0.60 1azhA7 LEU 28 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 1azhA7 ASN 29 H 0.01 0.36 0.25 -0.55 8.53 8.60 1azhA7 ASN 29 HA 0.02 0.20 0.31 -0.75 4.76 4.54 1azhA7 ASN 29 HB2 0.10 0.02 0.14 -0.04 2.88 3.10 1azhA7 ASN 29 HB3 0.05 0.11 0.04 -0.04 2.79 2.95 1azhA7 ASN 29 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 1azhA7 ASN 29 HD22 0.14 0.03 -0.03 -0.04 7.74 7.84 1azhA7 PRO 30 HA -0.09 0.07 0.18 -0.51 4.44 4.09 1azhA7 PRO 30 HB2 -0.42 0.07 0.03 -0.04 2.28 1.92 1azhA7 PRO 30 HB3 -0.14 0.05 0.09 -0.04 2.02 1.99 1azhA7 PRO 30 HG2 -0.12 0.03 0.10 -0.04 2.03 2.00 1azhA7 PRO 30 HG3 -0.05 0.08 0.07 -0.04 2.03 2.10 1azhA7 PRO 30 HD2 0.06 0.13 0.20 -0.04 3.68 4.03 1azhA7 PRO 30 HD3 -0.01 0.18 0.11 -0.04 3.65 3.88 1azhA7 TYR 31 H -0.01 0.09 -0.25 -0.55 8.29 7.57 1azhA7 TYR 31 HA 0.06 0.14 0.57 -0.75 4.56 4.58 1azhA7 TYR 31 HB2 0.09 -0.02 0.01 -0.04 3.06 3.09 1azhA7 TYR 31 HB3 0.07 0.06 0.09 -0.04 2.98 3.16 1azhA7 TYR 31 HD2 0.04 0.12 0.07 -0.04 7.15 7.34 1azhA7 TYR 31 HE2 0.02 0.00 -0.00 -0.04 6.85 6.84 1azhA7 TYR 32 H 0.18 0.48 -0.30 -0.55 8.29 8.10 1azhA7 TYR 32 HA 0.02 0.15 0.75 -0.75 4.56 4.73 1azhA7 TYR 32 HB2 0.09 -0.02 -0.11 -0.04 3.06 2.97 1azhA7 TYR 32 HB3 0.03 -0.11 0.16 -0.04 2.98 3.02 1azhA7 TYR 32 HD2 0.00 0.08 -0.18 -0.04 7.15 7.01 1azhA7 TYR 32 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.71 1azhA7 SER 33 H 0.12 0.16 -0.02 -0.55 8.46 8.17 1azhA7 SER 33 HA 0.04 0.15 0.47 -0.75 4.49 4.40 1azhA7 SER 33 HB2 0.01 0.02 -0.10 -0.04 3.95 3.83 1azhA7 SER 33 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 1azhA7 GLN 34 H 0.01 0.66 0.20 -0.55 8.47 8.79 1azhA7 GLN 34 HA 0.10 0.17 0.70 -0.75 4.36 4.57 1azhA7 GLN 34 HB2 -0.10 0.05 -0.29 -0.04 2.15 1.76 1azhA7 GLN 34 HB3 -0.07 0.05 -0.08 -0.04 2.02 1.88 1azhA7 GLN 34 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 1azhA7 GLN 34 HG3 0.10 0.01 0.02 -0.04 2.39 2.47 1azhA7 GLN 34 HE21 0.03 0.02 -0.04 -0.04 6.97 6.93 1azhA7 GLN 34 HE22 -0.18 0.01 -0.05 -0.04 7.69 7.43 1azhA7 CYS 35 H 0.02 0.18 0.02 -0.55 8.50 8.17 1azhA7 CYS 35 HA -0.01 0.22 0.35 -0.75 4.58 4.38 1azhA7 CYS 35 HB2 0.00 -0.07 0.20 -0.04 2.97 3.06 1azhA7 CYS 35 HB3 0.01 0.04 0.18 -0.04 2.97 3.16 1azhA7 LEU 36 H -0.02 0.44 0.02 -0.55 8.37 8.26 1azhA7 LEU 36 HA -0.02 0.19 0.45 -0.75 4.35 4.23 1azhA7 LEU 36 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.56 1azhA7 LEU 36 HB3 -0.02 0.02 0.00 -0.04 1.64 1.60 1azhA7 LEU 36 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 1azhA7 LEU 36 HD13 -0.04 0.03 -0.42 -0.04 0.93 0.47 1azhA7 LEU 36 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71