============================================================================= 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 0.900 234.448 32.491 -2.260 -99.200 -91.000 TYR 5 0.840 232.232 30.762 -4.894 -99.200 -91.000 TYR 13 0.840 232.480 16.351 -2.090 -99.200 -91.000 TYR 31 0.840 222.532 19.311 -7.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA4 THR 1 HA 0.02 0.05 0.19 -0.75 4.39 3.89 1azkA4 THR 1 HB 0.01 -0.08 -0.09 -0.04 4.32 4.12 1azkA4 THR 1 HG23 0.01 -0.03 -0.44 -0.04 1.22 0.72 1azkA4 GLN 2 H 0.03 0.70 0.19 -0.55 8.47 8.84 1azkA4 GLN 2 HA 0.04 0.04 0.50 -0.75 4.36 4.19 1azkA4 GLN 2 HB2 0.05 0.01 0.01 -0.04 2.15 2.18 1azkA4 GLN 2 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 1azkA4 GLN 2 HG2 0.05 -0.08 -0.12 -0.04 2.40 2.22 1azkA4 GLN 2 HG3 0.03 -0.03 -0.29 -0.04 2.39 2.06 1azkA4 GLN 2 HE21 0.06 -0.03 -0.30 -0.04 6.97 6.66 1azkA4 GLN 2 HE22 0.08 0.06 -0.18 -0.04 7.69 7.61 1azkA4 SER 3 H 0.03 0.22 0.14 -0.55 8.46 8.31 1azkA4 SER 3 HA 0.01 0.01 0.64 -0.75 4.49 4.39 1azkA4 SER 3 HB2 0.00 0.07 0.08 -0.04 3.95 4.07 1azkA4 SER 3 HB3 0.01 0.02 0.22 -0.04 3.93 4.15 1azkA4 HIS 4 H 0.06 0.08 0.12 -0.55 8.41 8.12 1azkA4 HIS 4 HA -0.22 0.21 0.58 -0.75 4.63 4.44 1azkA4 HIS 4 HB2 -0.17 -0.02 0.16 -0.04 3.26 3.19 1azkA4 HIS 4 HB3 -0.20 -0.00 0.09 -0.04 3.20 3.05 1azkA4 HIS 4 HD2 -0.30 0.12 0.14 -0.04 6.97 6.89 1azkA4 HIS 4 HE1 -0.20 -0.02 0.01 -0.04 7.75 7.50 1azkA4 TYR 5 H -0.28 0.60 0.25 -0.55 8.29 8.30 1azkA4 TYR 5 HA -0.14 -0.08 0.13 -0.75 4.56 3.73 1azkA4 TYR 5 HB2 -0.08 0.18 0.04 -0.04 3.06 3.16 1azkA4 TYR 5 HB3 -0.10 -0.04 0.07 -0.04 2.98 2.86 1azkA4 TYR 5 HD2 -0.15 0.02 -0.12 -0.04 7.15 6.86 1azkA4 TYR 5 HE2 -0.10 0.00 -0.03 -0.04 6.85 6.68 1azkA4 GLY 6 H 0.01 0.15 0.01 -0.55 8.43 8.06 1azkA4 GLY 6 HA2 0.02 0.16 0.53 -0.51 4.01 4.21 1azkA4 GLY 6 HA3 -0.00 0.13 0.17 -0.51 4.01 3.80 1azkA4 GLN 7 H -0.07 0.23 0.06 -0.55 8.47 8.15 1azkA4 GLN 7 HA -0.15 -0.06 0.25 -0.75 4.36 3.64 1azkA4 GLN 7 HB2 -0.08 -0.01 -0.02 -0.04 2.15 2.00 1azkA4 GLN 7 HB3 -0.31 0.04 0.11 -0.04 2.02 1.82 1azkA4 GLN 7 HG2 -0.63 0.00 -0.16 -0.04 2.40 1.57 1azkA4 GLN 7 HG3 -0.15 -0.09 -0.24 -0.04 2.39 1.88 1azkA4 GLN 7 HE21 0.09 0.42 -0.35 -0.04 6.97 7.08 1azkA4 GLN 7 HE22 0.21 0.36 -0.17 -0.04 7.69 8.04 1azkA4 CYS 8 H -0.15 0.55 0.29 -0.55 8.50 8.64 1azkA4 CYS 8 HA -0.25 0.15 0.79 -0.75 4.58 4.51 1azkA4 CYS 8 HB2 -0.06 0.03 0.24 -0.04 2.97 3.13 1azkA4 CYS 8 HB3 -0.05 -0.01 0.19 -0.04 2.97 3.05 1azkA4 GLY 9 H -0.29 0.32 -0.25 -0.55 8.43 7.66 1azkA4 GLY 9 HA2 -0.02 0.06 0.59 -0.51 4.01 4.13 1azkA4 GLY 9 HA3 -0.03 -0.08 0.31 -0.51 4.01 3.69 1azkA4 GLY 10 H 0.00 0.07 0.10 -0.55 8.43 8.06 1azkA4 GLY 10 HA2 0.05 0.05 0.12 -0.51 4.01 3.72 1azkA4 GLY 10 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1azkA4 ILE 11 H -0.06 0.19 0.16 -0.55 8.25 8.00 1azkA4 ILE 11 HA -0.02 -0.04 0.33 -0.75 4.18 3.70 1azkA4 ILE 11 HB -0.52 0.03 0.25 -0.04 1.89 1.60 1azkA4 ILE 11 HG12 -0.13 -0.04 0.07 -0.04 1.49 1.35 1azkA4 ILE 11 HG13 -0.18 0.01 0.19 -0.04 1.21 1.19 1azkA4 ILE 11 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1azkA4 ILE 11 HD13 -0.35 -0.00 0.05 -0.04 0.88 0.54 1azkA4 GLY 12 H 0.06 0.11 0.26 -0.55 8.43 8.31 1azkA4 GLY 12 HA2 0.08 -0.03 0.39 -0.51 4.01 3.95 1azkA4 GLY 12 HA3 0.16 0.15 0.72 -0.51 4.01 4.53 1azkA4 TYR 13 H 0.18 0.66 -0.01 -0.55 8.29 8.57 1azkA4 TYR 13 HA 0.02 0.11 0.10 -0.75 4.56 4.04 1azkA4 TYR 13 HB2 0.04 0.06 -0.09 -0.04 3.06 3.02 1azkA4 TYR 13 HB3 0.02 0.05 0.13 -0.04 2.98 3.14 1azkA4 TYR 13 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.06 1azkA4 TYR 13 HE2 0.02 -0.04 -0.22 -0.04 6.85 6.56 1azkA4 SER 14 H -0.08 0.31 0.12 -0.55 8.46 8.26 1azkA4 SER 14 HA -0.03 0.08 0.61 -0.75 4.49 4.39 1azkA4 SER 14 HB2 -0.04 -0.00 0.18 -0.04 3.95 4.04 1azkA4 SER 14 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 1azkA4 GLY 15 H -0.22 0.61 -0.37 -0.55 8.43 7.90 1azkA4 GLY 15 HA2 -0.25 0.17 0.62 -0.51 4.01 4.03 1azkA4 GLY 15 HA3 -0.89 0.00 0.02 -0.51 4.01 2.62 1azkA4 PRO 16 HA 0.06 0.09 0.60 -0.51 4.44 4.68 1azkA4 PRO 16 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 1azkA4 PRO 16 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1azkA4 PRO 16 HG2 0.02 -0.00 0.19 -0.04 2.03 2.19 1azkA4 PRO 16 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1azkA4 PRO 16 HD2 -0.11 0.09 0.19 -0.04 3.68 3.81 1azkA4 PRO 16 HD3 -0.07 0.17 0.20 -0.04 3.65 3.90 1azkA4 THR 17 H 0.14 0.20 0.13 -0.55 8.28 8.21 1azkA4 THR 17 HA 0.15 0.12 0.37 -0.75 4.39 4.27 1azkA4 THR 17 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1azkA4 THR 17 HG23 0.06 0.06 0.08 -0.04 1.22 1.37 1azkA4 VAL 18 H 0.09 0.65 0.06 -0.55 8.24 8.49 1azkA4 VAL 18 HA 0.04 0.09 0.41 -0.75 4.13 3.91 1azkA4 VAL 18 HB 0.05 -0.02 0.20 -0.04 2.12 2.31 1azkA4 VAL 18 HG13 0.02 -0.01 0.04 -0.04 0.97 0.99 1azkA4 VAL 18 HG23 0.04 0.05 -0.02 -0.04 0.95 0.97 1azkA4 CYS 19 H 0.03 0.60 0.07 -0.55 8.50 8.65 1azkA4 CYS 19 HA 0.02 0.29 0.56 -0.75 4.58 4.70 1azkA4 CYS 19 HB2 0.01 -0.08 -0.13 -0.04 2.97 2.73 1azkA4 CYS 19 HB3 0.01 0.05 0.00 -0.04 2.97 2.99 1azkA4 ALA 20 H 0.01 0.35 0.01 -0.55 8.40 8.23 1azkA4 ALA 20 HA 0.00 0.11 0.64 -0.75 4.34 4.34 1azkA4 ALA 20 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 1azkA4 SER 21 H 0.00 0.22 0.07 -0.55 8.46 8.20 1azkA4 SER 21 HA -0.00 0.14 0.34 -0.75 4.49 4.21 1azkA4 SER 21 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 1azkA4 SER 21 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1azkA4 GLY 22 H -0.01 0.59 0.35 -0.55 8.43 8.82 1azkA4 GLY 22 HA2 -0.01 -0.02 0.52 -0.51 4.01 3.99 1azkA4 GLY 22 HA3 -0.01 0.03 0.11 -0.51 4.01 3.62 1azkA4 THR 23 H -0.01 0.69 0.28 -0.55 8.28 8.69 1azkA4 THR 23 HA -0.01 0.12 0.49 -0.75 4.39 4.24 1azkA4 THR 23 HB 0.02 -0.24 -0.21 -0.04 4.32 3.86 1azkA4 THR 23 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 1azkA4 THR 24 H 0.00 -0.15 -0.01 -0.55 8.28 7.57 1azkA4 THR 24 HA -0.00 0.20 0.13 -0.75 4.39 3.96 1azkA4 THR 24 HB -0.00 0.12 -0.11 -0.04 4.32 4.28 1azkA4 THR 24 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 1azkA4 CYS 25 H -0.01 -0.03 0.10 -0.55 8.50 8.01 1azkA4 CYS 25 HA -0.02 -0.01 -0.29 -0.75 4.58 3.50 1azkA4 CYS 25 HB2 -0.01 0.06 0.20 -0.04 2.97 3.17 1azkA4 CYS 25 HB3 -0.02 0.02 0.16 -0.04 2.97 3.09 1azkA4 GLN 26 H -0.01 0.59 0.10 -0.55 8.47 8.61 1azkA4 GLN 26 HA -0.00 0.19 0.81 -0.75 4.36 4.61 1azkA4 GLN 26 HB2 0.00 -0.02 -0.14 -0.04 2.15 1.95 1azkA4 GLN 26 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1azkA4 GLN 26 HG2 0.01 0.10 -0.08 -0.04 2.40 2.39 1azkA4 GLN 26 HG3 0.00 -0.00 0.08 -0.04 2.39 2.43 1azkA4 GLN 26 HE21 0.00 -0.10 -0.00 -0.04 6.97 6.83 1azkA4 GLN 26 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1azkA4 VAL 27 H 0.00 0.18 0.18 -0.55 8.24 8.05 1azkA4 VAL 27 HA 0.01 0.03 0.46 -0.75 4.13 3.87 1azkA4 VAL 27 HB 0.01 0.01 0.16 -0.04 2.12 2.25 1azkA4 VAL 27 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 1azkA4 VAL 27 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1azkA4 LEU 28 H 0.02 0.48 0.48 -0.55 8.37 8.80 1azkA4 LEU 28 HA 0.02 0.16 0.87 -0.75 4.35 4.64 1azkA4 LEU 28 HB2 0.01 -0.04 0.11 -0.04 1.64 1.69 1azkA4 LEU 28 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 1azkA4 LEU 28 HG 0.02 -0.00 0.10 -0.04 1.64 1.71 1azkA4 LEU 28 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1azkA4 LEU 28 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1azkA4 ASN 29 H 0.04 0.26 0.23 -0.55 8.53 8.51 1azkA4 ASN 29 HA 0.06 0.20 0.63 -0.75 4.76 4.90 1azkA4 ASN 29 HB2 0.16 0.05 0.04 -0.04 2.88 3.09 1azkA4 ASN 29 HB3 0.05 0.16 -0.20 -0.04 2.79 2.75 1azkA4 ASN 29 HD21 -0.02 0.10 -0.10 -0.04 7.03 6.97 1azkA4 ASN 29 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.64 1azkA4 PRO 30 HA -0.01 0.11 0.30 -0.51 4.44 4.32 1azkA4 PRO 30 HB2 -0.15 0.03 0.18 -0.04 2.28 2.30 1azkA4 PRO 30 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 1azkA4 PRO 30 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.00 1azkA4 PRO 30 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1azkA4 PRO 30 HD2 0.15 0.12 0.17 -0.04 3.68 4.08 1azkA4 PRO 30 HD3 0.05 0.16 0.13 -0.04 3.65 3.95 1azkA4 TYR 31 H 0.21 0.17 -0.95 -0.55 8.29 7.16 1azkA4 TYR 31 HA 0.00 0.07 0.67 -0.75 4.56 4.55 1azkA4 TYR 31 HB2 -0.01 -0.14 0.02 -0.04 3.06 2.89 1azkA4 TYR 31 HB3 0.01 0.19 -0.03 -0.04 2.98 3.11 1azkA4 TYR 31 HD2 0.01 0.05 -0.12 -0.04 7.15 7.04 1azkA4 TYR 31 HE2 0.00 0.00 -0.07 -0.04 6.85 6.75 1azkA4 ALA 32 H 0.15 0.07 -0.02 -0.55 8.40 8.06 1azkA4 ALA 32 HA -0.02 0.12 0.39 -0.75 4.34 4.08 1azkA4 ALA 32 HB3 -0.00 0.02 -0.13 -0.04 1.41 1.26 1azkA4 SER 33 H -0.03 0.29 -0.21 -0.55 8.46 7.96 1azkA4 SER 33 HA -0.00 0.04 0.06 -0.75 4.49 3.83 1azkA4 SER 33 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1azkA4 SER 33 HB3 -0.03 0.34 0.04 -0.04 3.93 4.25 1azkA4 GLN 34 H -0.00 0.71 -0.14 -0.55 8.47 8.49 1azkA4 GLN 34 HA -0.03 0.25 0.22 -0.75 4.36 4.04 1azkA4 GLN 34 HB2 0.01 0.02 -0.14 -0.04 2.15 1.99 1azkA4 GLN 34 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1azkA4 GLN 34 HG2 0.13 0.05 -0.18 -0.04 2.40 2.36 1azkA4 GLN 34 HG3 0.04 -0.09 -0.38 -0.04 2.39 1.92 1azkA4 GLN 34 HE21 0.06 0.00 -0.12 -0.04 6.97 6.87 1azkA4 GLN 34 HE22 0.00 0.11 -0.19 -0.04 7.69 7.58 1azkA4 CYS 35 H -0.02 0.73 0.23 -0.55 8.50 8.89 1azkA4 CYS 35 HA -0.01 -0.14 0.60 -0.75 4.58 4.28 1azkA4 CYS 35 HB2 -0.00 -0.06 0.22 -0.04 2.97 3.09 1azkA4 CYS 35 HB3 -0.00 0.07 0.02 -0.04 2.97 3.02 1azkA4 LEU 36 H -0.01 0.46 0.21 -0.55 8.37 8.48 1azkA4 LEU 36 HA -0.08 0.14 0.54 -0.75 4.35 4.20 1azkA4 LEU 36 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 1azkA4 LEU 36 HB3 0.03 0.07 0.10 -0.04 1.64 1.80 1azkA4 LEU 36 HG 0.00 0.03 0.01 -0.04 1.64 1.65 1azkA4 LEU 36 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 1azkA4 LEU 36 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82