============================================================================= 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 0.900 235.287 32.148 -0.811 -99.200 -91.000 TYR 5 0.840 232.905 32.113 -3.580 -99.200 -91.000 TYR 13 0.840 231.377 16.457 -3.520 -99.200 -91.000 TYR 31 0.840 222.382 19.226 -7.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA5 THR 1 HA 0.01 0.03 0.22 -0.75 4.39 3.89 1azkA5 THR 1 HB 0.00 0.05 -0.15 -0.04 4.32 4.18 1azkA5 THR 1 HG23 -0.00 -0.03 -0.00 -0.04 1.22 1.15 1azkA5 GLN 2 H 0.02 0.54 -0.16 -0.55 8.47 8.32 1azkA5 GLN 2 HA 0.03 0.07 0.68 -0.75 4.36 4.39 1azkA5 GLN 2 HB2 0.05 0.00 -0.14 -0.04 2.15 2.01 1azkA5 GLN 2 HB3 0.04 -0.06 -0.20 -0.04 2.02 1.76 1azkA5 GLN 2 HG2 0.05 0.16 -0.19 -0.04 2.40 2.38 1azkA5 GLN 2 HG3 0.06 -0.02 -0.04 -0.04 2.39 2.35 1azkA5 GLN 2 HE21 0.12 -0.06 -0.11 -0.04 6.97 6.88 1azkA5 GLN 2 HE22 0.14 0.51 -0.36 -0.04 7.69 7.95 1azkA5 SER 3 H 0.03 0.13 0.07 -0.55 8.46 8.14 1azkA5 SER 3 HA 0.01 0.09 0.55 -0.75 4.49 4.37 1azkA5 SER 3 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 1azkA5 SER 3 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 1azkA5 HIS 4 H 0.04 0.09 0.13 -0.55 8.41 8.12 1azkA5 HIS 4 HA -0.18 0.08 0.36 -0.75 4.63 4.13 1azkA5 HIS 4 HB2 -0.20 -0.01 0.15 -0.04 3.26 3.16 1azkA5 HIS 4 HB3 -0.28 0.00 0.09 -0.04 3.20 2.97 1azkA5 HIS 4 HD2 -0.33 0.04 0.18 -0.04 6.97 6.82 1azkA5 HIS 4 HE1 -0.21 -0.02 0.01 -0.04 7.75 7.49 1azkA5 TYR 5 H -0.11 0.57 0.31 -0.55 8.29 8.51 1azkA5 TYR 5 HA -0.09 -0.03 0.15 -0.75 4.56 3.84 1azkA5 TYR 5 HB2 -0.10 0.18 0.08 -0.04 3.06 3.18 1azkA5 TYR 5 HB3 -0.12 -0.05 0.13 -0.04 2.98 2.90 1azkA5 TYR 5 HD2 -0.20 0.02 -0.08 -0.04 7.15 6.85 1azkA5 TYR 5 HE2 -0.18 0.00 -0.02 -0.04 6.85 6.61 1azkA5 GLY 6 H 0.07 0.23 -0.11 -0.55 8.43 8.08 1azkA5 GLY 6 HA2 0.05 0.10 0.52 -0.51 4.01 4.17 1azkA5 GLY 6 HA3 0.06 0.11 0.18 -0.51 4.01 3.85 1azkA5 GLN 7 H -0.01 0.17 0.10 -0.55 8.47 8.19 1azkA5 GLN 7 HA -0.07 -0.08 0.29 -0.75 4.36 3.75 1azkA5 GLN 7 HB2 -0.18 -0.01 0.02 -0.04 2.15 1.94 1azkA5 GLN 7 HB3 -0.32 0.03 0.11 -0.04 2.02 1.80 1azkA5 GLN 7 HG2 -1.08 -0.03 -0.19 -0.04 2.40 1.06 1azkA5 GLN 7 HG3 -0.29 -0.07 -0.09 -0.04 2.39 1.90 1azkA5 GLN 7 HE21 -0.53 0.51 -0.12 -0.04 6.97 6.79 1azkA5 GLN 7 HE22 -0.17 0.14 -0.13 -0.04 7.69 7.49 1azkA5 CYS 8 H -0.01 0.42 0.20 -0.55 8.50 8.56 1azkA5 CYS 8 HA 0.19 0.13 0.67 -0.75 4.58 4.83 1azkA5 CYS 8 HB2 0.05 0.02 0.20 -0.04 2.97 3.21 1azkA5 CYS 8 HB3 0.08 0.02 0.23 -0.04 2.97 3.26 1azkA5 GLY 9 H -0.16 0.18 -0.12 -0.55 8.43 7.78 1azkA5 GLY 9 HA2 0.04 0.13 0.78 -0.51 4.01 4.45 1azkA5 GLY 9 HA3 -0.02 -0.11 0.35 -0.51 4.01 3.71 1azkA5 GLY 10 H 0.02 0.11 0.14 -0.55 8.43 8.15 1azkA5 GLY 10 HA2 0.12 0.07 -0.06 -0.51 4.01 3.63 1azkA5 GLY 10 HA3 0.04 0.01 0.26 -0.51 4.01 3.81 1azkA5 ILE 11 H -0.02 0.15 0.10 -0.55 8.25 7.94 1azkA5 ILE 11 HA -0.01 -0.03 0.34 -0.75 4.18 3.72 1azkA5 ILE 11 HB -0.16 -0.04 0.11 -0.04 1.89 1.76 1azkA5 ILE 11 HG12 -0.16 0.00 0.01 -0.04 1.49 1.31 1azkA5 ILE 11 HG13 -0.16 0.10 0.05 -0.04 1.21 1.16 1azkA5 ILE 11 HG23 -0.22 0.00 -0.10 -0.04 0.93 0.57 1azkA5 ILE 11 HD13 -0.57 -0.03 -0.18 -0.04 0.88 0.06 1azkA5 GLY 12 H 0.05 0.08 0.24 -0.55 8.43 8.25 1azkA5 GLY 12 HA2 0.08 -0.01 0.37 -0.51 4.01 3.94 1azkA5 GLY 12 HA3 0.12 0.01 0.49 -0.51 4.01 4.12 1azkA5 TYR 13 H 0.17 0.37 -0.03 -0.55 8.29 8.25 1azkA5 TYR 13 HA 0.03 0.09 0.77 -0.75 4.56 4.69 1azkA5 TYR 13 HB2 0.05 0.12 -0.48 -0.04 3.06 2.71 1azkA5 TYR 13 HB3 0.03 0.06 -0.09 -0.04 2.98 2.95 1azkA5 TYR 13 HD2 0.03 0.11 -0.12 -0.04 7.15 7.13 1azkA5 TYR 13 HE2 0.02 0.02 -0.03 -0.04 6.85 6.83 1azkA5 SER 14 H -0.66 0.11 0.02 -0.55 8.46 7.38 1azkA5 SER 14 HA -0.03 0.08 0.36 -0.75 4.49 4.15 1azkA5 SER 14 HB2 -0.14 -0.08 -0.04 -0.04 3.95 3.65 1azkA5 SER 14 HB3 -0.09 -0.00 -0.01 -0.04 3.93 3.80 1azkA5 GLY 15 H -0.47 0.09 0.11 -0.55 8.43 7.60 1azkA5 GLY 15 HA2 -0.35 0.06 0.29 -0.51 4.01 3.50 1azkA5 GLY 15 HA3 -0.45 0.04 0.07 -0.51 4.01 3.17 1azkA5 PRO 16 HA -0.01 0.12 0.54 -0.51 4.44 4.57 1azkA5 PRO 16 HB2 -0.01 0.03 0.18 -0.04 2.28 2.44 1azkA5 PRO 16 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 1azkA5 PRO 16 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 1azkA5 PRO 16 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 1azkA5 PRO 16 HD2 -0.11 0.06 0.15 -0.04 3.68 3.74 1azkA5 PRO 16 HD3 -0.08 0.11 0.06 -0.04 3.65 3.69 1azkA5 THR 17 H 0.03 0.62 0.22 -0.55 8.28 8.61 1azkA5 THR 17 HA 0.05 0.07 0.10 -0.75 4.39 3.86 1azkA5 THR 17 HB 0.09 -0.07 0.13 -0.04 4.32 4.43 1azkA5 THR 17 HG23 0.19 -0.00 -0.08 -0.04 1.22 1.29 1azkA5 VAL 18 H 0.02 0.50 0.06 -0.55 8.24 8.27 1azkA5 VAL 18 HA 0.01 0.07 0.59 -0.75 4.13 4.06 1azkA5 VAL 18 HB 0.01 0.03 0.22 -0.04 2.12 2.33 1azkA5 VAL 18 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 1azkA5 VAL 18 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1azkA5 CYS 19 H 0.02 0.50 0.29 -0.55 8.50 8.76 1azkA5 CYS 19 HA 0.02 0.14 0.43 -0.75 4.58 4.41 1azkA5 CYS 19 HB2 0.03 0.03 0.04 -0.04 2.97 3.03 1azkA5 CYS 19 HB3 0.01 0.11 0.05 -0.04 2.97 3.10 1azkA5 ALA 20 H -0.01 0.33 0.10 -0.55 8.40 8.27 1azkA5 ALA 20 HA -0.02 0.12 0.51 -0.75 4.34 4.20 1azkA5 ALA 20 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.40 1azkA5 SER 21 H -0.01 0.60 0.13 -0.55 8.46 8.63 1azkA5 SER 21 HA -0.01 0.09 0.25 -0.75 4.49 4.06 1azkA5 SER 21 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 1azkA5 SER 21 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 1azkA5 GLY 22 H -0.03 0.44 0.05 -0.55 8.43 8.35 1azkA5 GLY 22 HA2 -0.03 -0.05 0.49 -0.51 4.01 3.90 1azkA5 GLY 22 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 1azkA5 THR 23 H -0.08 0.71 0.11 -0.55 8.28 8.47 1azkA5 THR 23 HA -0.06 0.13 0.57 -0.75 4.39 4.27 1azkA5 THR 23 HB -0.04 -0.24 -0.13 -0.04 4.32 3.87 1azkA5 THR 23 HG23 -0.51 0.05 0.01 -0.04 1.22 0.73 1azkA5 THR 24 H 0.01 -0.15 -0.03 -0.55 8.28 7.57 1azkA5 THR 24 HA 0.00 0.24 0.33 -0.75 4.39 4.22 1azkA5 THR 24 HB 0.02 0.13 -0.10 -0.04 4.32 4.32 1azkA5 THR 24 HG23 0.00 0.05 -0.18 -0.04 1.22 1.05 1azkA5 CYS 25 H 0.03 -0.06 0.15 -0.55 8.50 8.08 1azkA5 CYS 25 HA 0.03 -0.06 -0.45 -0.75 4.58 3.35 1azkA5 CYS 25 HB2 0.03 0.06 0.14 -0.04 2.97 3.16 1azkA5 CYS 25 HB3 0.03 0.04 0.12 -0.04 2.97 3.13 1azkA5 GLN 26 H 0.03 0.56 0.19 -0.55 8.47 8.70 1azkA5 GLN 26 HA 0.02 0.21 0.81 -0.75 4.36 4.64 1azkA5 GLN 26 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 1azkA5 GLN 26 HB3 0.02 0.05 -0.19 -0.04 2.02 1.86 1azkA5 GLN 26 HG2 0.04 -0.16 0.13 -0.04 2.40 2.37 1azkA5 GLN 26 HG3 0.03 0.10 -0.09 -0.04 2.39 2.39 1azkA5 GLN 26 HE21 0.03 -0.22 0.04 -0.04 6.97 6.77 1azkA5 GLN 26 HE22 0.02 0.09 -0.01 -0.04 7.69 7.76 1azkA5 VAL 27 H 0.02 0.16 0.16 -0.55 8.24 8.03 1azkA5 VAL 27 HA 0.02 0.01 0.33 -0.75 4.13 3.74 1azkA5 VAL 27 HB 0.01 0.02 0.14 -0.04 2.12 2.25 1azkA5 VAL 27 HG13 0.01 0.02 -0.28 -0.04 0.97 0.68 1azkA5 VAL 27 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1azkA5 LEU 28 H 0.02 0.59 0.49 -0.55 8.37 8.92 1azkA5 LEU 28 HA 0.01 0.12 0.82 -0.75 4.35 4.55 1azkA5 LEU 28 HB2 0.01 -0.06 0.18 -0.04 1.64 1.73 1azkA5 LEU 28 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 1azkA5 LEU 28 HG 0.01 0.01 0.09 -0.04 1.64 1.71 1azkA5 LEU 28 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1azkA5 LEU 28 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1azkA5 ASN 29 H 0.03 0.30 0.15 -0.55 8.53 8.46 1azkA5 ASN 29 HA 0.03 0.18 0.57 -0.75 4.76 4.78 1azkA5 ASN 29 HB2 0.08 0.04 0.08 -0.04 2.88 3.03 1azkA5 ASN 29 HB3 0.03 0.19 -0.38 -0.04 2.79 2.58 1azkA5 ASN 29 HD21 0.00 0.10 -0.13 -0.04 7.03 6.96 1azkA5 ASN 29 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 1azkA5 PRO 30 HA -0.03 0.10 0.27 -0.51 4.44 4.27 1azkA5 PRO 30 HB2 -0.19 0.01 0.05 -0.04 2.28 2.12 1azkA5 PRO 30 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 1azkA5 PRO 30 HG2 -0.02 0.07 0.07 -0.04 2.03 2.12 1azkA5 PRO 30 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1azkA5 PRO 30 HD2 0.09 0.10 0.17 -0.04 3.68 3.99 1azkA5 PRO 30 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1azkA5 TYR 31 H 0.24 0.09 -0.25 -0.55 8.29 7.81 1azkA5 TYR 31 HA -0.05 0.02 0.51 -0.75 4.56 4.30 1azkA5 TYR 31 HB2 -0.06 -0.04 -0.03 -0.04 3.06 2.89 1azkA5 TYR 31 HB3 -0.09 0.11 -0.07 -0.04 2.98 2.88 1azkA5 TYR 31 HD2 -0.03 0.05 -0.02 -0.04 7.15 7.11 1azkA5 TYR 31 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1azkA5 ALA 32 H 0.09 0.10 -0.31 -0.55 8.40 7.74 1azkA5 ALA 32 HA -0.04 0.13 0.35 -0.75 4.34 4.03 1azkA5 ALA 32 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.24 1azkA5 SER 33 H -0.00 0.25 -0.09 -0.55 8.46 8.07 1azkA5 SER 33 HA 0.01 0.04 0.22 -0.75 4.49 4.01 1azkA5 SER 33 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1azkA5 SER 33 HB3 0.02 0.23 0.00 -0.04 3.93 4.14 1azkA5 GLN 34 H 0.02 0.71 -0.03 -0.55 8.47 8.63 1azkA5 GLN 34 HA 0.02 0.14 0.46 -0.75 4.36 4.23 1azkA5 GLN 34 HB2 0.01 -0.02 -0.24 -0.04 2.15 1.86 1azkA5 GLN 34 HB3 0.04 0.03 -0.07 -0.04 2.02 1.99 1azkA5 GLN 34 HG2 0.06 -0.01 -0.59 -0.04 2.40 1.83 1azkA5 GLN 34 HG3 0.02 -0.00 -0.68 -0.04 2.39 1.69 1azkA5 GLN 34 HE21 0.05 0.49 -0.14 -0.04 6.97 7.33 1azkA5 GLN 34 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.59 1azkA5 CYS 35 H 0.05 0.91 0.15 -0.55 8.50 9.05 1azkA5 CYS 35 HA 0.04 -0.04 0.25 -0.75 4.58 4.09 1azkA5 CYS 35 HB2 0.05 0.14 0.02 -0.04 2.97 3.13 1azkA5 CYS 35 HB3 0.06 -0.10 0.19 -0.04 2.97 3.07 1azkA5 LEU 36 H 0.06 0.39 0.31 -0.55 8.37 8.59 1azkA5 LEU 36 HA 0.11 0.14 0.45 -0.75 4.35 4.30 1azkA5 LEU 36 HB2 0.07 -0.03 0.17 -0.04 1.64 1.80 1azkA5 LEU 36 HB3 0.10 0.06 0.08 -0.04 1.64 1.85 1azkA5 LEU 36 HG 0.09 -0.03 -0.15 -0.04 1.64 1.51 1azkA5 LEU 36 HD13 0.05 0.02 -0.04 -0.04 0.93 0.93 1azkA5 LEU 36 HD23 0.16 0.01 -0.02 -0.04 0.89 1.01