============================================================================= 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 -3.101 -11.169 -6.928 -99.200 -91.000 TYR 13 0.840 -2.544 7.196 2.421 -99.200 -91.000 TYR 31 0.840 1.711 9.612 9.600 -99.200 -91.000 TYR 32 0.840 2.973 5.707 0.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azhA10 THR 1 HA 0.02 -0.08 0.11 -0.75 4.39 3.68 1azhA10 THR 1 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 1azhA10 THR 1 HG23 0.10 -0.04 -0.10 -0.04 1.22 1.14 1azhA10 GLN 2 H 0.02 0.10 -0.05 -0.55 8.47 7.98 1azhA10 GLN 2 HA 0.00 0.14 0.44 -0.75 4.36 4.19 1azhA10 GLN 2 HB2 0.00 0.00 0.08 -0.04 2.15 2.19 1azhA10 GLN 2 HB3 0.00 -0.03 0.17 -0.04 2.02 2.13 1azhA10 GLN 2 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1azhA10 GLN 2 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 1azhA10 GLN 2 HE21 -0.01 0.05 -0.13 -0.04 6.97 6.83 1azhA10 GLN 2 HE22 -0.02 -0.02 -0.13 -0.04 7.69 7.48 1azhA10 SER 3 H 0.02 0.67 -0.51 -0.55 8.46 8.09 1azhA10 SER 3 HA -0.05 0.06 0.34 -0.75 4.49 4.09 1azhA10 SER 3 HB2 0.10 -0.06 -0.17 -0.04 3.95 3.78 1azhA10 SER 3 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.84 1azhA10 HIS 4 H 0.16 0.11 -0.04 -0.55 8.41 8.09 1azhA10 HIS 4 HA -0.01 0.09 0.58 -0.75 4.63 4.53 1azhA10 HIS 4 HB2 -0.01 0.02 0.14 -0.04 3.26 3.38 1azhA10 HIS 4 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.13 1azhA10 HIS 4 HD2 -0.00 0.08 -0.02 -0.04 6.97 6.97 1azhA10 HIS 4 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1azhA10 ALA 5 H -0.02 0.38 0.10 -0.55 8.40 8.32 1azhA10 ALA 5 HA 0.00 0.30 0.18 -0.75 4.34 4.07 1azhA10 ALA 5 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1azhA10 GLY 6 H 0.02 0.72 0.08 -0.55 8.43 8.70 1azhA10 GLY 6 HA2 0.01 -0.09 0.24 -0.51 4.01 3.65 1azhA10 GLY 6 HA3 -0.01 -0.06 0.32 -0.51 4.01 3.75 1azhA10 GLN 7 H -0.06 0.12 0.06 -0.55 8.47 8.05 1azhA10 GLN 7 HA -0.09 0.26 0.77 -0.75 4.36 4.54 1azhA10 GLN 7 HB2 -0.15 -0.21 0.16 -0.04 2.15 1.90 1azhA10 GLN 7 HB3 -0.20 0.27 0.28 -0.04 2.02 2.33 1azhA10 GLN 7 HG2 -0.39 -0.04 -0.08 -0.04 2.40 1.85 1azhA10 GLN 7 HG3 -0.43 0.05 -0.14 -0.04 2.39 1.82 1azhA10 GLN 7 HE21 -1.16 -0.02 -0.11 -0.04 6.97 5.64 1azhA10 GLN 7 HE22 -1.39 0.03 -0.04 -0.04 7.69 6.24 1azhA10 CYS 8 H -0.05 0.39 -0.02 -0.55 8.50 8.26 1azhA10 CYS 8 HA -0.04 0.10 0.23 -0.75 4.58 4.11 1azhA10 CYS 8 HB2 -0.03 0.01 -0.07 -0.04 2.97 2.84 1azhA10 CYS 8 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.94 1azhA10 GLY 9 H -0.10 -0.02 -0.41 -0.55 8.43 7.36 1azhA10 GLY 9 HA2 -0.06 -0.12 0.06 -0.51 4.01 3.37 1azhA10 GLY 9 HA3 -0.02 0.19 0.60 -0.51 4.01 4.28 1azhA10 GLY 10 H -0.02 -0.00 -0.12 -0.55 8.43 7.74 1azhA10 GLY 10 HA2 0.00 0.16 0.66 -0.51 4.01 4.32 1azhA10 GLY 10 HA3 0.00 0.06 0.42 -0.51 4.01 3.98 1azhA10 ILE 11 H -0.00 0.31 0.23 -0.55 8.25 8.24 1azhA10 ILE 11 HA -0.06 0.01 0.27 -0.75 4.18 3.64 1azhA10 ILE 11 HB -0.19 0.11 0.24 -0.04 1.89 2.01 1azhA10 ILE 11 HG12 -0.09 -0.02 0.05 -0.04 1.49 1.39 1azhA10 ILE 11 HG13 -0.06 0.00 0.18 -0.04 1.21 1.30 1azhA10 ILE 11 HG23 -0.56 -0.02 -0.13 -0.04 0.93 0.18 1azhA10 ILE 11 HD13 -0.10 0.04 0.08 -0.04 0.88 0.86 1azhA10 GLY 12 H 0.02 0.16 0.24 -0.55 8.43 8.31 1azhA10 GLY 12 HA2 0.08 0.00 0.30 -0.51 4.01 3.88 1azhA10 GLY 12 HA3 0.27 -0.01 0.48 -0.51 4.01 4.24 1azhA10 TYR 13 H 0.11 0.60 -0.17 -0.55 8.29 8.27 1azhA10 TYR 13 HA 0.01 0.01 0.40 -0.75 4.56 4.22 1azhA10 TYR 13 HB2 -0.05 -0.05 -0.40 -0.04 3.06 2.52 1azhA10 TYR 13 HB3 -0.06 0.00 -0.13 -0.04 2.98 2.75 1azhA10 TYR 13 HD2 -0.02 -0.06 -0.15 -0.04 7.15 6.87 1azhA10 TYR 13 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 1azhA10 SER 14 H 0.21 -0.02 0.12 -0.55 8.46 8.22 1azhA10 SER 14 HA 0.04 0.26 0.61 -0.75 4.49 4.65 1azhA10 SER 14 HB2 0.04 -0.09 -0.07 -0.04 3.95 3.79 1azhA10 SER 14 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1azhA10 GLY 15 H 0.09 -0.08 0.15 -0.55 8.43 8.05 1azhA10 GLY 15 HA2 0.02 0.14 0.50 -0.51 4.01 4.17 1azhA10 GLY 15 HA3 0.04 -0.01 0.31 -0.51 4.01 3.85 1azhA10 PRO 16 HA -0.02 0.18 0.11 -0.51 4.44 4.20 1azhA10 PRO 16 HB2 -0.01 -0.02 0.22 -0.04 2.28 2.44 1azhA10 PRO 16 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1azhA10 PRO 16 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1azhA10 PRO 16 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1azhA10 PRO 16 HD2 0.01 0.08 0.15 -0.04 3.68 3.87 1azhA10 PRO 16 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 1azhA10 THR 17 H -0.08 0.69 0.34 -0.55 8.28 8.68 1azhA10 THR 17 HA -0.08 0.06 0.51 -0.75 4.39 4.12 1azhA10 THR 17 HB -0.25 -0.09 0.15 -0.04 4.32 4.09 1azhA10 THR 17 HG23 -0.31 0.02 -0.04 -0.04 1.22 0.84 1azhA10 VAL 18 H -0.04 0.61 -0.31 -0.55 8.24 7.95 1azhA10 VAL 18 HA -0.04 0.01 -0.16 -0.75 4.13 3.19 1azhA10 VAL 18 HB -0.02 -0.05 -0.21 -0.04 2.12 1.79 1azhA10 VAL 18 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1azhA10 VAL 18 HG23 -0.00 -0.00 -0.37 -0.04 0.95 0.53 1azhA10 CYS 19 H -0.03 0.08 0.33 -0.55 8.50 8.32 1azhA10 CYS 19 HA -0.00 0.07 0.54 -0.75 4.58 4.43 1azhA10 CYS 19 HB2 -0.01 0.01 0.12 -0.04 2.97 3.06 1azhA10 CYS 19 HB3 -0.01 -0.11 0.25 -0.04 2.97 3.05 1azhA10 ALA 20 H 0.00 -0.02 0.15 -0.55 8.40 7.99 1azhA10 ALA 20 HA 0.00 0.16 0.48 -0.75 4.34 4.22 1azhA10 ALA 20 HB3 -0.00 -0.02 0.16 -0.04 1.41 1.50 1azhA10 SER 21 H -0.02 0.07 0.15 -0.55 8.46 8.11 1azhA10 SER 21 HA 0.06 0.17 0.49 -0.75 4.49 4.45 1azhA10 SER 21 HB2 -0.10 -0.03 0.15 -0.04 3.95 3.92 1azhA10 SER 21 HB3 -0.20 0.01 0.01 -0.04 3.93 3.71 1azhA10 GLY 22 H 0.06 0.19 -0.11 -0.55 8.43 8.03 1azhA10 GLY 22 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1azhA10 GLY 22 HA3 0.02 -0.13 0.34 -0.51 4.01 3.73 1azhA10 THR 23 H 0.02 0.46 0.11 -0.55 8.28 8.32 1azhA10 THR 23 HA 0.02 0.12 0.11 -0.75 4.39 3.88 1azhA10 THR 23 HB 0.03 0.06 0.23 -0.04 4.32 4.60 1azhA10 THR 23 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1azhA10 THR 24 H 0.01 0.63 0.11 -0.55 8.28 8.48 1azhA10 THR 24 HA 0.01 0.09 0.70 -0.75 4.39 4.43 1azhA10 THR 24 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 1azhA10 THR 24 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 1azhA10 CYS 25 H 0.00 0.18 0.09 -0.55 8.50 8.23 1azhA10 CYS 25 HA -0.01 0.13 0.54 -0.75 4.58 4.48 1azhA10 CYS 25 HB2 -0.01 0.04 0.10 -0.04 2.97 3.06 1azhA10 CYS 25 HB3 -0.00 -0.02 0.21 -0.04 2.97 3.11 1azhA10 GLN 26 H 0.01 0.65 0.02 -0.55 8.47 8.60 1azhA10 GLN 26 HA 0.02 0.05 0.32 -0.75 4.36 4.00 1azhA10 GLN 26 HB2 0.03 0.04 0.06 -0.04 2.15 2.23 1azhA10 GLN 26 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1azhA10 GLN 26 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.36 1azhA10 GLN 26 HG3 0.06 -0.11 -0.15 -0.04 2.39 2.15 1azhA10 GLN 26 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 1azhA10 GLN 26 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1azhA10 VAL 27 H 0.03 0.23 0.12 -0.55 8.24 8.07 1azhA10 VAL 27 HA 0.09 -0.08 0.14 -0.75 4.13 3.52 1azhA10 VAL 27 HB 0.02 0.06 -0.13 -0.04 2.12 2.03 1azhA10 VAL 27 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1azhA10 VAL 27 HG23 0.03 0.03 0.09 -0.04 0.95 1.06 1azhA10 LEU 28 H 0.11 0.08 -0.04 -0.55 8.37 7.96 1azhA10 LEU 28 HA 0.01 0.18 0.81 -0.75 4.35 4.59 1azhA10 LEU 28 HB2 -0.12 -0.11 0.12 -0.04 1.64 1.50 1azhA10 LEU 28 HB3 -0.06 0.06 0.04 -0.04 1.64 1.64 1azhA10 LEU 28 HG 0.11 -0.16 -0.05 -0.04 1.64 1.50 1azhA10 LEU 28 HD13 -0.28 0.02 -0.01 -0.04 0.93 0.62 1azhA10 LEU 28 HD23 0.02 0.04 -0.15 -0.04 0.89 0.76 1azhA10 ASN 29 H 0.01 -0.01 -0.01 -0.55 8.53 7.98 1azhA10 ASN 29 HA 0.04 0.13 0.54 -0.75 4.76 4.71 1azhA10 ASN 29 HB2 0.17 0.00 -0.57 -0.04 2.88 2.44 1azhA10 ASN 29 HB3 0.14 -0.03 0.03 -0.04 2.79 2.89 1azhA10 ASN 29 HD21 0.23 0.56 0.07 -0.04 7.03 7.85 1azhA10 ASN 29 HD22 -0.08 -0.05 0.03 -0.04 7.74 7.60 1azhA10 PRO 30 HA -0.03 0.14 0.64 -0.51 4.44 4.68 1azhA10 PRO 30 HB2 -0.03 -0.01 0.10 -0.04 2.28 2.30 1azhA10 PRO 30 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1azhA10 PRO 30 HG2 0.11 0.04 0.09 -0.04 2.03 2.23 1azhA10 PRO 30 HG3 0.04 0.08 0.06 -0.04 2.03 2.16 1azhA10 PRO 30 HD2 0.14 0.05 0.20 -0.04 3.68 4.03 1azhA10 PRO 30 HD3 0.06 0.16 0.13 -0.04 3.65 3.96 1azhA10 TYR 31 H 0.22 0.11 -0.04 -0.55 8.29 8.03 1azhA10 TYR 31 HA 0.10 0.25 0.41 -0.75 4.56 4.56 1azhA10 TYR 31 HB2 0.08 -0.08 0.18 -0.04 3.06 3.20 1azhA10 TYR 31 HB3 0.08 0.09 0.11 -0.04 2.98 3.22 1azhA10 TYR 31 HD2 -0.00 0.06 0.00 -0.04 7.15 7.16 1azhA10 TYR 31 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1azhA10 TYR 32 H 0.14 0.47 0.30 -0.55 8.29 8.64 1azhA10 TYR 32 HA 0.21 0.11 0.11 -0.75 4.56 4.23 1azhA10 TYR 32 HB2 0.09 0.09 -0.14 -0.04 3.06 3.07 1azhA10 TYR 32 HB3 0.04 -0.17 0.04 -0.04 2.98 2.85 1azhA10 TYR 32 HD2 0.11 0.05 0.08 -0.04 7.15 7.35 1azhA10 TYR 32 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1azhA10 SER 33 H -0.16 0.06 -0.04 -0.55 8.46 7.78 1azhA10 SER 33 HA 0.10 0.05 -0.10 -0.75 4.49 3.77 1azhA10 SER 33 HB2 0.01 0.24 0.42 -0.04 3.95 4.58 1azhA10 SER 33 HB3 -0.06 -0.27 0.22 -0.04 3.93 3.77 1azhA10 GLN 34 H 0.19 0.05 -0.03 -0.55 8.47 8.13 1azhA10 GLN 34 HA 0.09 0.04 0.16 -0.75 4.36 3.89 1azhA10 GLN 34 HB2 0.35 -0.05 0.04 -0.04 2.15 2.44 1azhA10 GLN 34 HB3 0.11 0.03 -0.06 -0.04 2.02 2.07 1azhA10 GLN 34 HG2 0.08 0.09 -0.21 -0.04 2.40 2.32 1azhA10 GLN 34 HG3 0.20 -0.04 0.04 -0.04 2.39 2.55 1azhA10 GLN 34 HE21 0.22 -0.00 -0.01 -0.04 6.97 7.14 1azhA10 GLN 34 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.64 1azhA10 CYS 35 H 0.04 0.08 0.02 -0.55 8.50 8.08 1azhA10 CYS 35 HA 0.01 0.19 0.23 -0.75 4.58 4.25 1azhA10 CYS 35 HB2 0.00 -0.03 0.09 -0.04 2.97 2.98 1azhA10 CYS 35 HB3 0.03 -0.01 0.14 -0.04 2.97 3.09 1azhA10 LEU 36 H 0.02 0.66 0.40 -0.55 8.37 8.90 1azhA10 LEU 36 HA 0.01 0.21 0.50 -0.75 4.35 4.32 1azhA10 LEU 36 HB2 0.02 0.13 0.10 -0.04 1.64 1.86 1azhA10 LEU 36 HB3 0.01 -0.00 0.08 -0.04 1.64 1.69 1azhA10 LEU 36 HG 0.01 0.02 -0.00 -0.04 1.64 1.63 1azhA10 LEU 36 HD13 0.02 0.02 -0.32 -0.04 0.93 0.61 1azhA10 LEU 36 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.82