============================================================================= 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 0.900 235.785 32.061 0.473 -99.200 -91.000 TYR 5 0.840 234.134 30.652 -4.182 -99.200 -91.000 TYR 13 0.840 231.362 16.048 -2.408 -99.200 -91.000 TYR 31 0.840 222.133 19.180 -6.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA12 THR 1 HA 0.01 -0.04 0.20 -0.75 4.39 3.81 1azkA12 THR 1 HB -0.00 0.11 -0.32 -0.04 4.32 4.07 1azkA12 THR 1 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 1azkA12 GLN 2 H 0.01 0.66 0.28 -0.55 8.47 8.87 1azkA12 GLN 2 HA 0.01 0.07 0.73 -0.75 4.36 4.43 1azkA12 GLN 2 HB2 0.04 -0.11 0.10 -0.04 2.15 2.14 1azkA12 GLN 2 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 1azkA12 GLN 2 HG2 0.02 0.08 -0.19 -0.04 2.40 2.27 1azkA12 GLN 2 HG3 0.02 0.20 -0.39 -0.04 2.39 2.18 1azkA12 GLN 2 HE21 0.11 0.47 -0.03 -0.04 6.97 7.49 1azkA12 GLN 2 HE22 0.11 0.03 -0.01 -0.04 7.69 7.78 1azkA12 SER 3 H 0.01 0.07 0.05 -0.55 8.46 8.05 1azkA12 SER 3 HA -0.07 0.16 0.78 -0.75 4.49 4.60 1azkA12 SER 3 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1azkA12 SER 3 HB3 0.02 0.01 0.21 -0.04 3.93 4.13 1azkA12 HIS 4 H -0.10 0.05 0.11 -0.55 8.41 7.93 1azkA12 HIS 4 HA -0.29 0.10 0.44 -0.75 4.63 4.12 1azkA12 HIS 4 HB2 -0.64 -0.03 0.09 -0.04 3.26 2.65 1azkA12 HIS 4 HB3 -1.95 0.03 0.07 -0.04 3.20 1.30 1azkA12 HIS 4 HD2 -0.36 0.06 0.20 -0.04 6.97 6.83 1azkA12 HIS 4 HE1 -0.08 0.04 0.01 -0.04 7.75 7.68 1azkA12 TYR 5 H -0.19 0.61 0.26 -0.55 8.29 8.42 1azkA12 TYR 5 HA 0.06 -0.05 0.23 -0.75 4.56 4.04 1azkA12 TYR 5 HB2 0.06 0.16 -0.02 -0.04 3.06 3.22 1azkA12 TYR 5 HB3 0.04 -0.03 0.03 -0.04 2.98 2.99 1azkA12 TYR 5 HD2 0.06 0.04 -0.11 -0.04 7.15 7.10 1azkA12 TYR 5 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 1azkA12 GLY 6 H 0.06 0.04 0.09 -0.55 8.43 8.08 1azkA12 GLY 6 HA2 0.09 0.15 0.66 -0.51 4.01 4.41 1azkA12 GLY 6 HA3 0.07 0.10 0.20 -0.51 4.01 3.87 1azkA12 GLN 7 H 0.06 0.21 0.05 -0.55 8.47 8.25 1azkA12 GLN 7 HA -0.07 -0.05 0.33 -0.75 4.36 3.81 1azkA12 GLN 7 HB2 -0.16 -0.03 -0.06 -0.04 2.15 1.87 1azkA12 GLN 7 HB3 -0.44 0.05 0.05 -0.04 2.02 1.64 1azkA12 GLN 7 HG2 -0.93 -0.04 -0.26 -0.04 2.40 1.12 1azkA12 GLN 7 HG3 -0.27 -0.10 -0.17 -0.04 2.39 1.80 1azkA12 GLN 7 HE21 -0.79 0.40 -0.19 -0.04 6.97 6.35 1azkA12 GLN 7 HE22 -0.20 0.15 -0.27 -0.04 7.69 7.33 1azkA12 CYS 8 H -0.06 0.49 0.23 -0.55 8.50 8.61 1azkA12 CYS 8 HA 0.05 0.12 0.75 -0.75 4.58 4.74 1azkA12 CYS 8 HB2 -0.01 0.06 0.22 -0.04 2.97 3.20 1azkA12 CYS 8 HB3 0.02 -0.02 0.14 -0.04 2.97 3.07 1azkA12 GLY 9 H -0.23 0.25 -0.22 -0.55 8.43 7.68 1azkA12 GLY 9 HA2 -0.01 0.08 0.72 -0.51 4.01 4.28 1azkA12 GLY 9 HA3 -0.08 0.09 0.29 -0.51 4.01 3.80 1azkA12 GLY 10 H 0.02 0.13 0.15 -0.55 8.43 8.18 1azkA12 GLY 10 HA2 0.12 0.10 0.11 -0.51 4.01 3.83 1azkA12 GLY 10 HA3 0.06 0.01 0.27 -0.51 4.01 3.84 1azkA12 ILE 11 H 0.07 0.12 0.09 -0.55 8.25 7.98 1azkA12 ILE 11 HA 0.05 -0.01 0.38 -0.75 4.18 3.84 1azkA12 ILE 11 HB 0.22 -0.04 0.12 -0.04 1.89 2.15 1azkA12 ILE 11 HG12 0.07 0.00 0.04 -0.04 1.49 1.56 1azkA12 ILE 11 HG13 0.09 -0.02 0.12 -0.04 1.21 1.36 1azkA12 ILE 11 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1azkA12 ILE 11 HD13 0.16 0.01 -0.06 -0.04 0.88 0.95 1azkA12 GLY 12 H 0.02 0.10 0.23 -0.55 8.43 8.23 1azkA12 GLY 12 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 1azkA12 GLY 12 HA3 -0.02 0.02 0.48 -0.51 4.01 3.98 1azkA12 TYR 13 H 0.14 0.27 0.01 -0.55 8.29 8.16 1azkA12 TYR 13 HA -0.00 0.09 0.74 -0.75 4.56 4.63 1azkA12 TYR 13 HB2 0.02 0.07 -0.59 -0.04 3.06 2.52 1azkA12 TYR 13 HB3 0.02 0.11 -0.03 -0.04 2.98 3.04 1azkA12 TYR 13 HD2 0.01 0.15 -0.08 -0.04 7.15 7.19 1azkA12 TYR 13 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1azkA12 SER 14 H -0.56 0.14 -0.02 -0.55 8.46 7.47 1azkA12 SER 14 HA 0.01 0.09 0.32 -0.75 4.49 4.16 1azkA12 SER 14 HB2 -0.06 0.02 0.13 -0.04 3.95 4.00 1azkA12 SER 14 HB3 -0.06 0.18 0.17 -0.04 3.93 4.18 1azkA12 GLY 15 H -0.22 0.12 0.13 -0.55 8.43 7.91 1azkA12 GLY 15 HA2 -0.01 0.18 0.64 -0.51 4.01 4.31 1azkA12 GLY 15 HA3 -0.05 0.04 0.39 -0.51 4.01 3.88 1azkA12 PRO 16 HA -0.08 0.12 0.54 -0.51 4.44 4.51 1azkA12 PRO 16 HB2 -0.08 0.03 0.18 -0.04 2.28 2.36 1azkA12 PRO 16 HB3 -0.07 0.05 0.20 -0.04 2.02 2.16 1azkA12 PRO 16 HG2 -0.45 0.08 0.09 -0.04 2.03 1.71 1azkA12 PRO 16 HG3 -0.23 0.05 0.07 -0.04 2.03 1.89 1azkA12 PRO 16 HD2 -1.60 0.09 0.09 -0.04 3.68 2.22 1azkA12 PRO 16 HD3 -0.45 -0.08 0.16 -0.04 3.65 3.24 1azkA12 THR 17 H 0.03 0.54 -0.51 -0.55 8.28 7.78 1azkA12 THR 17 HA 0.13 0.08 0.29 -0.75 4.39 4.13 1azkA12 THR 17 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1azkA12 THR 17 HG23 0.15 0.02 -0.01 -0.04 1.22 1.34 1azkA12 VAL 18 H 0.06 0.60 -0.00 -0.55 8.24 8.35 1azkA12 VAL 18 HA 0.02 0.12 0.25 -0.75 4.13 3.76 1azkA12 VAL 18 HB 0.04 0.01 0.14 -0.04 2.12 2.26 1azkA12 VAL 18 HG13 0.02 -0.01 0.10 -0.04 0.97 1.03 1azkA12 VAL 18 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1azkA12 CYS 19 H 0.02 0.43 -0.59 -0.55 8.50 7.81 1azkA12 CYS 19 HA -0.01 0.19 0.35 -0.75 4.58 4.35 1azkA12 CYS 19 HB2 0.00 -0.10 -0.15 -0.04 2.97 2.68 1azkA12 CYS 19 HB3 0.00 -0.00 -0.10 -0.04 2.97 2.83 1azkA12 ALA 20 H -0.05 0.31 0.18 -0.55 8.40 8.29 1azkA12 ALA 20 HA -0.03 0.08 0.86 -0.75 4.34 4.50 1azkA12 ALA 20 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 1azkA12 SER 21 H -0.03 0.17 0.05 -0.55 8.46 8.10 1azkA12 SER 21 HA -0.06 0.21 0.45 -0.75 4.49 4.35 1azkA12 SER 21 HB2 -0.02 0.03 0.09 -0.04 3.95 4.00 1azkA12 SER 21 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 1azkA12 GLY 22 H -0.05 0.35 0.10 -0.55 8.43 8.28 1azkA12 GLY 22 HA2 -0.03 -0.04 0.43 -0.51 4.01 3.85 1azkA12 GLY 22 HA3 -0.05 0.14 0.36 -0.51 4.01 3.96 1azkA12 THR 23 H -0.12 0.42 -0.07 -0.55 8.28 7.97 1azkA12 THR 23 HA -0.17 0.10 0.60 -0.75 4.39 4.16 1azkA12 THR 23 HB -0.43 -0.07 -0.06 -0.04 4.32 3.72 1azkA12 THR 23 HG23 -0.68 -0.03 -0.07 -0.04 1.22 0.40 1azkA12 THR 24 H -0.11 0.69 -0.03 -0.55 8.28 8.28 1azkA12 THR 24 HA -0.04 0.16 0.52 -0.75 4.39 4.28 1azkA12 THR 24 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 1azkA12 THR 24 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1azkA12 CYS 25 H -0.02 0.09 -0.07 -0.55 8.50 7.95 1azkA12 CYS 25 HA -0.01 0.01 -0.04 -0.75 4.58 3.79 1azkA12 CYS 25 HB2 -0.01 -0.05 -0.09 -0.04 2.97 2.78 1azkA12 CYS 25 HB3 -0.01 0.06 0.08 -0.04 2.97 3.06 1azkA12 GLN 26 H -0.00 0.62 0.11 -0.55 8.47 8.66 1azkA12 GLN 26 HA -0.00 0.17 0.67 -0.75 4.36 4.44 1azkA12 GLN 26 HB2 -0.00 -0.06 -0.07 -0.04 2.15 1.98 1azkA12 GLN 26 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 1azkA12 GLN 26 HG2 0.01 0.12 -0.07 -0.04 2.40 2.41 1azkA12 GLN 26 HG3 -0.00 -0.02 0.09 -0.04 2.39 2.41 1azkA12 GLN 26 HE21 0.01 -0.08 0.03 -0.04 6.97 6.89 1azkA12 GLN 26 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1azkA12 VAL 27 H -0.01 0.13 0.18 -0.55 8.24 8.00 1azkA12 VAL 27 HA -0.02 0.09 0.41 -0.75 4.13 3.85 1azkA12 VAL 27 HB -0.03 0.04 -0.09 -0.04 2.12 2.00 1azkA12 VAL 27 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 1azkA12 VAL 27 HG23 -0.01 -0.00 0.08 -0.04 0.95 0.98 1azkA12 LEU 28 H -0.03 0.62 0.44 -0.55 8.37 8.85 1azkA12 LEU 28 HA -0.02 0.15 0.84 -0.75 4.35 4.57 1azkA12 LEU 28 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.54 1azkA12 LEU 28 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 1azkA12 LEU 28 HG 0.00 0.13 0.10 -0.04 1.64 1.83 1azkA12 LEU 28 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1azkA12 LEU 28 HD23 0.04 0.00 -0.19 -0.04 0.89 0.70 1azkA12 ASN 29 H -0.09 0.26 0.25 -0.55 8.53 8.41 1azkA12 ASN 29 HA -0.15 0.21 0.61 -0.75 4.76 4.67 1azkA12 ASN 29 HB2 -0.38 0.05 0.09 -0.04 2.88 2.60 1azkA12 ASN 29 HB3 -0.14 0.14 -0.20 -0.04 2.79 2.55 1azkA12 ASN 29 HD21 -0.04 0.09 -0.09 -0.04 7.03 6.96 1azkA12 ASN 29 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1azkA12 PRO 30 HA -0.11 0.10 0.27 -0.51 4.44 4.19 1azkA12 PRO 30 HB2 -0.07 0.04 0.00 -0.04 2.28 2.22 1azkA12 PRO 30 HB3 -0.09 0.05 0.10 -0.04 2.02 2.04 1azkA12 PRO 30 HG2 -0.55 0.02 0.04 -0.04 2.03 1.50 1azkA12 PRO 30 HG3 -0.15 0.08 0.06 -0.04 2.03 1.97 1azkA12 PRO 30 HD2 -0.35 0.12 0.20 -0.04 3.68 3.61 1azkA12 PRO 30 HD3 -0.17 0.17 0.12 -0.04 3.65 3.73 1azkA12 TYR 31 H -0.63 -0.01 -0.52 -0.55 8.29 6.57 1azkA12 TYR 31 HA -0.03 0.06 0.72 -0.75 4.56 4.55 1azkA12 TYR 31 HB2 -0.06 -0.01 -0.13 -0.04 3.06 2.83 1azkA12 TYR 31 HB3 -0.04 0.23 -0.03 -0.04 2.98 3.10 1azkA12 TYR 31 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.96 1azkA12 TYR 31 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1azkA12 ALA 32 H -0.08 0.01 -0.12 -0.55 8.40 7.67 1azkA12 ALA 32 HA -0.06 0.14 0.22 -0.75 4.34 3.88 1azkA12 ALA 32 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.34 1azkA12 SER 33 H -0.05 0.30 -0.11 -0.55 8.46 8.06 1azkA12 SER 33 HA -0.02 0.08 0.24 -0.75 4.49 4.04 1azkA12 SER 33 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.85 1azkA12 SER 33 HB3 -0.02 0.24 0.07 -0.04 3.93 4.18 1azkA12 GLN 34 H -0.00 0.76 -0.07 -0.55 8.47 8.62 1azkA12 GLN 34 HA -0.01 0.19 0.68 -0.75 4.36 4.47 1azkA12 GLN 34 HB2 -0.01 -0.09 -0.38 -0.04 2.15 1.64 1azkA12 GLN 34 HB3 0.03 0.10 -0.12 -0.04 2.02 1.99 1azkA12 GLN 34 HG2 0.07 -0.02 -0.31 -0.04 2.40 2.09 1azkA12 GLN 34 HG3 0.06 0.02 -0.31 -0.04 2.39 2.12 1azkA12 GLN 34 HE21 0.13 0.03 -0.17 -0.04 6.97 6.93 1azkA12 GLN 34 HE22 0.31 0.02 -0.15 -0.04 7.69 7.82 1azkA12 CYS 35 H 0.01 0.65 0.19 -0.55 8.50 8.80 1azkA12 CYS 35 HA -0.05 0.16 0.11 -0.75 4.58 4.05 1azkA12 CYS 35 HB2 -0.06 -0.25 0.18 -0.04 2.97 2.81 1azkA12 CYS 35 HB3 -0.16 0.02 -0.02 -0.04 2.97 2.77 1azkA12 LEU 36 H 0.01 0.36 0.27 -0.55 8.37 8.45 1azkA12 LEU 36 HA 0.18 0.17 0.51 -0.75 4.35 4.45 1azkA12 LEU 36 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 1azkA12 LEU 36 HB3 0.08 0.05 0.07 -0.04 1.64 1.80 1azkA12 LEU 36 HG 0.07 0.09 -0.07 -0.04 1.64 1.69 1azkA12 LEU 36 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 1azkA12 LEU 36 HD23 0.16 0.01 -0.09 -0.04 0.89 0.93