============================================================================= 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 0.900 235.261 32.342 -2.970 -99.200 -91.000 TYR 5 0.840 233.283 29.742 -5.461 -99.200 -91.000 TYR 13 0.840 231.890 16.318 -2.960 -99.200 -91.000 TYR 31 0.840 222.945 19.238 -7.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1azkA13 THR 1 HA 0.02 0.02 0.24 -0.75 4.39 3.91 1azkA13 THR 1 HB 0.01 0.02 -0.22 -0.04 4.32 4.10 1azkA13 THR 1 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.13 1azkA13 GLN 2 H 0.03 0.52 -0.07 -0.55 8.47 8.41 1azkA13 GLN 2 HA 0.04 0.11 0.38 -0.75 4.36 4.13 1azkA13 GLN 2 HB2 0.04 -0.10 -0.27 -0.04 2.15 1.79 1azkA13 GLN 2 HB3 0.04 -0.01 0.11 -0.04 2.02 2.13 1azkA13 GLN 2 HG2 0.06 0.05 -0.01 -0.04 2.40 2.45 1azkA13 GLN 2 HG3 0.04 0.01 -0.04 -0.04 2.39 2.36 1azkA13 GLN 2 HE21 0.11 -0.09 0.03 -0.04 6.97 6.98 1azkA13 GLN 2 HE22 0.19 0.58 0.04 -0.04 7.69 8.46 1azkA13 SER 3 H 0.02 0.58 0.05 -0.55 8.46 8.57 1azkA13 SER 3 HA 0.01 -0.11 0.23 -0.75 4.49 3.87 1azkA13 SER 3 HB2 0.01 -0.08 0.16 -0.04 3.95 4.00 1azkA13 SER 3 HB3 0.01 -0.02 0.03 -0.04 3.93 3.90 1azkA13 HIS 4 H 0.03 0.16 0.05 -0.55 8.41 8.11 1azkA13 HIS 4 HA -0.25 0.04 0.71 -0.75 4.63 4.39 1azkA13 HIS 4 HB2 -0.18 -0.02 0.13 -0.04 3.26 3.15 1azkA13 HIS 4 HB3 -0.24 0.03 0.21 -0.04 3.20 3.15 1azkA13 HIS 4 HD2 -0.25 -0.14 0.07 -0.04 6.97 6.61 1azkA13 HIS 4 HE1 -0.14 -0.00 -0.01 -0.04 7.75 7.55 1azkA13 TYR 5 H -0.19 0.80 0.21 -0.55 8.29 8.56 1azkA13 TYR 5 HA -0.13 -0.13 0.26 -0.75 4.56 3.81 1azkA13 TYR 5 HB2 -0.09 0.13 0.32 -0.04 3.06 3.38 1azkA13 TYR 5 HB3 -0.10 -0.07 -0.02 -0.04 2.98 2.74 1azkA13 TYR 5 HD2 -0.16 0.01 -0.06 -0.04 7.15 6.90 1azkA13 TYR 5 HE2 -0.13 -0.01 -0.05 -0.04 6.85 6.61 1azkA13 GLY 6 H 0.04 -0.01 -0.00 -0.55 8.43 7.91 1azkA13 GLY 6 HA2 0.01 0.09 0.54 -0.51 4.01 4.14 1azkA13 GLY 6 HA3 0.01 0.24 0.26 -0.51 4.01 4.01 1azkA13 GLN 7 H -0.14 0.19 0.07 -0.55 8.47 8.05 1azkA13 GLN 7 HA -0.20 0.01 0.52 -0.75 4.36 3.94 1azkA13 GLN 7 HB2 -0.30 -0.03 0.01 -0.04 2.15 1.79 1azkA13 GLN 7 HB3 -0.95 0.06 0.11 -0.04 2.02 1.20 1azkA13 GLN 7 HG2 -1.04 -0.05 -0.23 -0.04 2.40 1.04 1azkA13 GLN 7 HG3 -0.29 -0.04 -0.15 -0.04 2.39 1.87 1azkA13 GLN 7 HE21 0.02 0.40 -0.19 -0.04 6.97 7.15 1azkA13 GLN 7 HE22 0.14 0.07 -0.11 -0.04 7.69 7.74 1azkA13 CYS 8 H -0.12 0.64 0.34 -0.55 8.50 8.81 1azkA13 CYS 8 HA -0.01 0.14 0.68 -0.75 4.58 4.63 1azkA13 CYS 8 HB2 0.01 -0.02 0.17 -0.04 2.97 3.10 1azkA13 CYS 8 HB3 0.01 0.08 -0.06 -0.04 2.97 2.95 1azkA13 GLY 9 H -0.08 0.24 0.03 -0.55 8.43 8.07 1azkA13 GLY 9 HA2 0.00 0.18 0.71 -0.51 4.01 4.39 1azkA13 GLY 9 HA3 -0.02 -0.19 0.31 -0.51 4.01 3.60 1azkA13 GLY 10 H 0.09 0.14 0.01 -0.55 8.43 8.13 1azkA13 GLY 10 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 1azkA13 GLY 10 HA3 0.04 0.07 0.18 -0.51 4.01 3.80 1azkA13 ILE 11 H 0.03 0.54 0.31 -0.55 8.25 8.58 1azkA13 ILE 11 HA 0.05 -0.06 0.30 -0.75 4.18 3.71 1azkA13 ILE 11 HB -0.08 0.06 0.06 -0.04 1.89 1.89 1azkA13 ILE 11 HG12 -0.03 -0.04 0.04 -0.04 1.49 1.42 1azkA13 ILE 11 HG13 -0.04 0.02 0.08 -0.04 1.21 1.23 1azkA13 ILE 11 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.82 1azkA13 ILE 11 HD13 -0.15 -0.00 0.00 -0.04 0.88 0.69 1azkA13 GLY 12 H 0.08 0.12 0.21 -0.55 8.43 8.30 1azkA13 GLY 12 HA2 0.09 -0.01 0.38 -0.51 4.01 3.96 1azkA13 GLY 12 HA3 0.15 0.11 0.56 -0.51 4.01 4.32 1azkA13 TYR 13 H 0.19 0.56 -0.42 -0.55 8.29 8.07 1azkA13 TYR 13 HA 0.02 0.13 0.16 -0.75 4.56 4.13 1azkA13 TYR 13 HB2 0.05 0.12 -0.29 -0.04 3.06 2.91 1azkA13 TYR 13 HB3 0.03 -0.09 -0.02 -0.04 2.98 2.86 1azkA13 TYR 13 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.02 1azkA13 TYR 13 HE2 0.01 0.06 -0.11 -0.04 6.85 6.77 1azkA13 SER 14 H -0.07 0.29 -0.01 -0.55 8.46 8.12 1azkA13 SER 14 HA -0.08 0.09 0.71 -0.75 4.49 4.45 1azkA13 SER 14 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.96 1azkA13 SER 14 HB3 -0.07 0.02 0.19 -0.04 3.93 4.02 1azkA13 GLY 15 H -0.42 0.53 -0.23 -0.55 8.43 7.76 1azkA13 GLY 15 HA2 -0.32 0.14 0.71 -0.51 4.01 4.03 1azkA13 GLY 15 HA3 -1.12 0.01 0.11 -0.51 4.01 2.50 1azkA13 PRO 16 HA 0.01 0.06 0.42 -0.51 4.44 4.43 1azkA13 PRO 16 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 1azkA13 PRO 16 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 1azkA13 PRO 16 HG2 0.11 0.02 0.11 -0.04 2.03 2.23 1azkA13 PRO 16 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1azkA13 PRO 16 HD2 -0.13 0.10 0.19 -0.04 3.68 3.79 1azkA13 PRO 16 HD3 -0.11 0.15 0.20 -0.04 3.65 3.86 1azkA13 THR 17 H 0.06 0.14 0.15 -0.55 8.28 8.08 1azkA13 THR 17 HA 0.11 0.21 0.71 -0.75 4.39 4.66 1azkA13 THR 17 HB 0.06 -0.01 0.20 -0.04 4.32 4.53 1azkA13 THR 17 HG23 0.15 0.07 -0.09 -0.04 1.22 1.31 1azkA13 VAL 18 H 0.06 0.16 -0.18 -0.55 8.24 7.73 1azkA13 VAL 18 HA 0.03 0.15 0.43 -0.75 4.13 3.99 1azkA13 VAL 18 HB 0.03 -0.02 0.16 -0.04 2.12 2.25 1azkA13 VAL 18 HG13 0.02 0.02 0.07 -0.04 0.97 1.04 1azkA13 VAL 18 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1azkA13 CYS 19 H 0.03 0.58 -0.16 -0.55 8.50 8.40 1azkA13 CYS 19 HA 0.02 0.11 0.19 -0.75 4.58 4.15 1azkA13 CYS 19 HB2 0.02 0.01 -0.06 -0.04 2.97 2.90 1azkA13 CYS 19 HB3 0.02 0.05 0.01 -0.04 2.97 3.01 1azkA13 ALA 20 H 0.01 0.17 -0.11 -0.55 8.40 7.93 1azkA13 ALA 20 HA 0.01 0.16 0.73 -0.75 4.34 4.48 1azkA13 ALA 20 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 1azkA13 SER 21 H 0.01 0.16 0.02 -0.55 8.46 8.11 1azkA13 SER 21 HA 0.00 0.15 0.40 -0.75 4.49 4.29 1azkA13 SER 21 HB2 0.01 0.02 0.13 -0.04 3.95 4.06 1azkA13 SER 21 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 1azkA13 GLY 22 H 0.00 0.35 0.07 -0.55 8.43 8.31 1azkA13 GLY 22 HA2 -0.00 -0.05 0.42 -0.51 4.01 3.87 1azkA13 GLY 22 HA3 -0.01 0.12 0.45 -0.51 4.01 4.06 1azkA13 THR 23 H -0.00 0.73 0.12 -0.55 8.28 8.58 1azkA13 THR 23 HA 0.01 0.12 0.56 -0.75 4.39 4.31 1azkA13 THR 23 HB 0.01 -0.04 -0.17 -0.04 4.32 4.08 1azkA13 THR 23 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.97 1azkA13 THR 24 H 0.01 0.63 -0.01 -0.55 8.28 8.36 1azkA13 THR 24 HA 0.01 0.13 0.32 -0.75 4.39 4.09 1azkA13 THR 24 HB 0.01 0.03 -0.02 -0.04 4.32 4.30 1azkA13 THR 24 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 1azkA13 CYS 25 H 0.01 0.06 0.07 -0.55 8.50 8.09 1azkA13 CYS 25 HA -0.00 -0.05 -0.25 -0.75 4.58 3.53 1azkA13 CYS 25 HB2 0.01 0.19 0.35 -0.04 2.97 3.47 1azkA13 CYS 25 HB3 0.01 -0.02 0.01 -0.04 2.97 2.92 1azkA13 GLN 26 H 0.01 0.63 0.17 -0.55 8.47 8.73 1azkA13 GLN 26 HA 0.01 0.17 0.54 -0.75 4.36 4.32 1azkA13 GLN 26 HB2 0.01 -0.09 0.07 -0.04 2.15 2.10 1azkA13 GLN 26 HB3 0.02 0.04 0.23 -0.04 2.02 2.26 1azkA13 GLN 26 HG2 0.01 0.05 -0.13 -0.04 2.40 2.29 1azkA13 GLN 26 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1azkA13 GLN 26 HE21 0.01 -0.07 0.05 -0.04 6.97 6.92 1azkA13 GLN 26 HE22 0.02 0.04 0.03 -0.04 7.69 7.73 1azkA13 VAL 27 H 0.00 0.20 0.20 -0.55 8.24 8.09 1azkA13 VAL 27 HA -0.00 0.03 0.45 -0.75 4.13 3.86 1azkA13 VAL 27 HB -0.00 0.01 0.23 -0.04 2.12 2.33 1azkA13 VAL 27 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 1azkA13 VAL 27 HG23 -0.00 0.01 0.11 -0.04 0.95 1.03 1azkA13 LEU 28 H 0.00 0.32 0.59 -0.55 8.37 8.73 1azkA13 LEU 28 HA 0.01 0.11 0.74 -0.75 4.35 4.45 1azkA13 LEU 28 HB2 0.01 0.00 0.16 -0.04 1.64 1.78 1azkA13 LEU 28 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 1azkA13 LEU 28 HG 0.02 0.14 0.11 -0.04 1.64 1.87 1azkA13 LEU 28 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1azkA13 LEU 28 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1azkA13 ASN 29 H 0.01 0.44 0.27 -0.55 8.53 8.70 1azkA13 ASN 29 HA 0.00 0.21 0.74 -0.75 4.76 4.96 1azkA13 ASN 29 HB2 0.11 0.05 0.01 -0.04 2.88 3.01 1azkA13 ASN 29 HB3 0.04 0.11 -0.27 -0.04 2.79 2.63 1azkA13 ASN 29 HD21 0.02 0.05 -0.11 -0.04 7.03 6.95 1azkA13 ASN 29 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1azkA13 PRO 30 HA -0.15 0.12 0.37 -0.51 4.44 4.27 1azkA13 PRO 30 HB2 -0.33 0.03 0.20 -0.04 2.28 2.14 1azkA13 PRO 30 HB3 -0.15 0.03 0.10 -0.04 2.02 1.96 1azkA13 PRO 30 HG2 -0.36 0.04 0.05 -0.04 2.03 1.72 1azkA13 PRO 30 HG3 -0.12 0.05 0.08 -0.04 2.03 2.00 1azkA13 PRO 30 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 1azkA13 PRO 30 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 1azkA13 TYR 31 H -0.03 0.56 -0.23 -0.55 8.29 8.04 1azkA13 TYR 31 HA -0.01 0.15 0.47 -0.75 4.56 4.41 1azkA13 TYR 31 HB2 -0.04 -0.12 -0.08 -0.04 3.06 2.77 1azkA13 TYR 31 HB3 -0.03 0.05 -0.04 -0.04 2.98 2.92 1azkA13 TYR 31 HD2 -0.00 0.01 -0.12 -0.04 7.15 6.99 1azkA13 TYR 31 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1azkA13 ALA 32 H 0.10 0.14 0.02 -0.55 8.40 8.10 1azkA13 ALA 32 HA -0.06 0.07 0.72 -0.75 4.34 4.32 1azkA13 ALA 32 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.18 1azkA13 SER 33 H -0.03 0.20 -0.10 -0.55 8.46 7.98 1azkA13 SER 33 HA -0.01 0.11 0.09 -0.75 4.49 3.93 1azkA13 SER 33 HB2 -0.01 0.01 0.04 -0.04 3.95 3.96 1azkA13 SER 33 HB3 -0.01 0.25 -0.08 -0.04 3.93 4.04 1azkA13 GLN 34 H -0.00 0.72 0.09 -0.55 8.47 8.73 1azkA13 GLN 34 HA -0.02 0.20 0.63 -0.75 4.36 4.42 1azkA13 GLN 34 HB2 0.00 0.02 -0.10 -0.04 2.15 2.03 1azkA13 GLN 34 HB3 0.02 0.06 0.12 -0.04 2.02 2.19 1azkA13 GLN 34 HG2 0.08 0.05 -0.14 -0.04 2.40 2.35 1azkA13 GLN 34 HG3 0.07 -0.02 -0.59 -0.04 2.39 1.81 1azkA13 GLN 34 HE21 -0.03 0.05 -0.10 -0.04 6.97 6.85 1azkA13 GLN 34 HE22 -0.04 0.02 -0.12 -0.04 7.69 7.51 1azkA13 CYS 35 H -0.00 0.64 0.20 -0.55 8.50 8.78 1azkA13 CYS 35 HA 0.01 -0.06 0.45 -0.75 4.58 4.22 1azkA13 CYS 35 HB2 0.00 -0.01 0.14 -0.04 2.97 3.06 1azkA13 CYS 35 HB3 0.00 0.09 0.04 -0.04 2.97 3.06 1azkA13 LEU 36 H 0.02 0.35 0.19 -0.55 8.37 8.38 1azkA13 LEU 36 HA 0.01 0.19 0.51 -0.75 4.35 4.31 1azkA13 LEU 36 HB2 0.04 -0.02 0.15 -0.04 1.64 1.76 1azkA13 LEU 36 HB3 0.07 0.07 0.09 -0.04 1.64 1.83 1azkA13 LEU 36 HG 0.05 0.00 -0.01 -0.04 1.64 1.63 1azkA13 LEU 36 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1azkA13 LEU 36 HD23 0.09 0.02 -0.03 -0.04 0.89 0.93