============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 4 0.900 -7.267 -5.507 -5.332 -99.200 -91.000 TYR 5 0.840 -4.990 -5.622 -7.738 -99.200 -91.000 TYR 13 0.840 2.316 6.053 -0.152 -99.200 -91.000 TYR 31 0.840 14.250 0.522 -1.475 -99.200 -91.000 TYR 32 0.840 4.380 -1.565 -4.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cbhA9 THR 1 HA 0.02 0.08 0.21 -0.75 4.39 3.94 2cbhA9 THR 1 HB 0.02 -0.02 -0.17 -0.04 4.32 4.11 2cbhA9 THR 1 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 2cbhA9 GLN 2 H 0.02 0.43 0.22 -0.55 8.47 8.60 2cbhA9 GLN 2 HA 0.05 0.16 0.79 -0.75 4.36 4.61 2cbhA9 GLN 2 HB2 0.03 0.11 -0.30 -0.04 2.15 1.95 2cbhA9 GLN 2 HB3 -0.00 -0.07 -0.23 -0.04 2.02 1.68 2cbhA9 GLN 2 HG2 0.00 -0.05 -0.58 -0.04 2.40 1.73 2cbhA9 GLN 2 HG3 0.04 -0.31 0.05 -0.04 2.39 2.13 2cbhA9 GLN 2 HE21 0.13 -0.00 0.06 -0.04 6.97 7.11 2cbhA9 GLN 2 HE22 0.08 -0.15 0.07 -0.04 7.69 7.65 2cbhA9 SER 3 H 0.05 0.12 0.07 -0.55 8.46 8.14 2cbhA9 SER 3 HA 0.03 0.16 0.77 -0.75 4.49 4.69 2cbhA9 SER 3 HB2 0.09 0.04 0.13 -0.04 3.95 4.17 2cbhA9 SER 3 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 2cbhA9 HIS 4 H 0.13 0.12 0.13 -0.55 8.41 8.25 2cbhA9 HIS 4 HA -0.16 0.13 0.54 -0.75 4.63 4.38 2cbhA9 HIS 4 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 2cbhA9 HIS 4 HB3 0.10 -0.01 0.13 -0.04 3.20 3.39 2cbhA9 HIS 4 HD2 0.07 -0.01 0.01 -0.04 6.97 6.99 2cbhA9 HIS 4 HE1 -0.65 -0.05 0.06 -0.04 7.75 7.07 2cbhA9 TYR 5 H -0.02 0.73 0.40 -0.55 8.29 8.85 2cbhA9 TYR 5 HA 0.07 -0.02 0.34 -0.75 4.56 4.20 2cbhA9 TYR 5 HB2 -0.05 0.20 0.20 -0.04 3.06 3.37 2cbhA9 TYR 5 HB3 -0.01 -0.05 0.19 -0.04 2.98 3.07 2cbhA9 TYR 5 HD2 -0.20 0.06 -0.15 -0.04 7.15 6.82 2cbhA9 TYR 5 HE2 -0.50 -0.01 -0.02 -0.04 6.85 6.28 2cbhA9 GLY 6 H 0.07 0.25 -0.24 -0.55 8.43 7.96 2cbhA9 GLY 6 HA2 0.10 0.19 0.78 -0.51 4.01 4.57 2cbhA9 GLY 6 HA3 0.06 -0.01 0.18 -0.51 4.01 3.73 2cbhA9 GLN 7 H 0.07 0.13 0.13 -0.55 8.47 8.25 2cbhA9 GLN 7 HA -0.16 0.14 0.60 -0.75 4.36 4.19 2cbhA9 GLN 7 HB2 0.17 -0.03 0.11 -0.04 2.15 2.35 2cbhA9 GLN 7 HB3 -0.05 -0.00 0.16 -0.04 2.02 2.08 2cbhA9 GLN 7 HG2 -0.97 0.02 -0.31 -0.04 2.40 1.10 2cbhA9 GLN 7 HG3 -0.24 -0.10 0.14 -0.04 2.39 2.15 2cbhA9 GLN 7 HE21 0.01 0.34 0.06 -0.04 6.97 7.33 2cbhA9 GLN 7 HE22 0.20 0.06 -0.07 -0.04 7.69 7.84 2cbhA9 CYS 8 H -0.29 0.61 0.39 -0.55 8.50 8.65 2cbhA9 CYS 8 HA -0.17 0.30 0.75 -0.75 4.58 4.71 2cbhA9 CYS 8 HB2 -0.09 -0.00 -0.10 -0.04 2.97 2.73 2cbhA9 CYS 8 HB3 -0.09 -0.02 -0.24 -0.04 2.97 2.58 2cbhA9 GLY 9 H -0.37 0.19 0.20 -0.55 8.43 7.90 2cbhA9 GLY 9 HA2 -0.07 0.29 0.58 -0.51 4.01 4.30 2cbhA9 GLY 9 HA3 -0.10 -0.06 0.23 -0.51 4.01 3.56 2cbhA9 GLY 10 H -0.02 0.12 -0.03 -0.55 8.43 7.95 2cbhA9 GLY 10 HA2 -0.03 -0.04 0.20 -0.51 4.01 3.63 2cbhA9 GLY 10 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 2cbhA9 ILE 11 H -0.06 0.10 -0.10 -0.55 8.25 7.64 2cbhA9 ILE 11 HA 0.02 0.04 0.35 -0.75 4.18 3.84 2cbhA9 ILE 11 HB -0.06 0.05 0.17 -0.04 1.89 2.00 2cbhA9 ILE 11 HG12 -0.11 -0.04 0.09 -0.04 1.49 1.39 2cbhA9 ILE 11 HG13 -0.22 -0.11 0.11 -0.04 1.21 0.96 2cbhA9 ILE 11 HG23 0.04 -0.05 0.06 -0.04 0.93 0.95 2cbhA9 ILE 11 HD13 -0.52 -0.03 0.15 -0.04 0.88 0.43 2cbhA9 GLY 12 H 0.06 0.12 0.13 -0.55 8.43 8.19 2cbhA9 GLY 12 HA2 0.07 -0.02 0.33 -0.51 4.01 3.88 2cbhA9 GLY 12 HA3 0.12 0.11 0.47 -0.51 4.01 4.20 2cbhA9 TYR 13 H 0.18 0.28 -0.90 -0.55 8.29 7.29 2cbhA9 TYR 13 HA 0.04 0.03 0.58 -0.75 4.56 4.46 2cbhA9 TYR 13 HB2 0.05 0.08 -0.23 -0.04 3.06 2.93 2cbhA9 TYR 13 HB3 0.02 -0.02 -0.14 -0.04 2.98 2.80 2cbhA9 TYR 13 HD2 0.03 -0.00 -0.20 -0.04 7.15 6.93 2cbhA9 TYR 13 HE2 0.02 0.15 -0.32 -0.04 6.85 6.66 2cbhA9 SER 14 H -0.51 0.15 0.11 -0.55 8.46 7.67 2cbhA9 SER 14 HA -0.12 0.19 0.77 -0.75 4.49 4.58 2cbhA9 SER 14 HB2 -0.09 -0.02 0.13 -0.04 3.95 3.93 2cbhA9 SER 14 HB3 -0.08 0.00 -0.14 -0.04 3.93 3.67 2cbhA9 GLY 15 H -1.55 -0.00 -0.09 -0.55 8.43 6.24 2cbhA9 GLY 15 HA2 -0.21 0.15 0.75 -0.51 4.01 4.19 2cbhA9 GLY 15 HA3 -0.46 0.05 0.31 -0.51 4.01 3.40 2cbhA9 PRO 16 HA 0.06 0.02 0.45 -0.51 4.44 4.46 2cbhA9 PRO 16 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.23 2cbhA9 PRO 16 HB3 0.03 -0.02 0.12 -0.04 2.02 2.12 2cbhA9 PRO 16 HG2 0.07 0.22 0.06 -0.04 2.03 2.34 2cbhA9 PRO 16 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 2cbhA9 PRO 16 HD2 0.07 0.10 0.21 -0.04 3.68 4.03 2cbhA9 PRO 16 HD3 -0.01 0.10 0.22 -0.04 3.65 3.91 2cbhA9 THR 17 H 0.06 0.06 0.11 -0.55 8.28 7.97 2cbhA9 THR 17 HA 0.04 0.29 0.84 -0.75 4.39 4.81 2cbhA9 THR 17 HB -0.01 -0.15 -0.01 -0.04 4.32 4.11 2cbhA9 THR 17 HG23 0.12 0.00 -0.13 -0.04 1.22 1.16 2cbhA9 VAL 18 H 0.03 0.16 -0.24 -0.55 8.24 7.65 2cbhA9 VAL 18 HA -0.01 0.11 0.85 -0.75 4.13 4.33 2cbhA9 VAL 18 HB 0.01 0.04 0.10 -0.04 2.12 2.23 2cbhA9 VAL 18 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.93 2cbhA9 VAL 18 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.85 2cbhA9 CYS 19 H -0.03 0.10 0.04 -0.55 8.50 8.06 2cbhA9 CYS 19 HA -0.02 0.09 0.44 -0.75 4.58 4.34 2cbhA9 CYS 19 HB2 -0.05 0.14 -0.37 -0.04 2.97 2.65 2cbhA9 CYS 19 HB3 -0.06 0.00 -0.21 -0.04 2.97 2.67 2cbhA9 ALA 20 H -0.02 0.26 0.12 -0.55 8.40 8.22 2cbhA9 ALA 20 HA -0.01 0.02 0.46 -0.75 4.34 4.06 2cbhA9 ALA 20 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2cbhA9 SER 21 H -0.02 0.07 0.15 -0.55 8.46 8.12 2cbhA9 SER 21 HA -0.03 0.03 0.38 -0.75 4.49 4.11 2cbhA9 SER 21 HB2 -0.02 -0.02 0.12 -0.04 3.95 4.00 2cbhA9 SER 21 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 2cbhA9 GLY 22 H -0.04 0.12 0.17 -0.55 8.43 8.13 2cbhA9 GLY 22 HA2 -0.06 -0.03 0.35 -0.51 4.01 3.76 2cbhA9 GLY 22 HA3 -0.07 0.12 0.63 -0.51 4.01 4.18 2cbhA9 THR 23 H -0.08 0.39 -0.25 -0.55 8.28 7.79 2cbhA9 THR 23 HA -0.16 0.13 0.80 -0.75 4.39 4.39 2cbhA9 THR 23 HB -0.16 -0.03 -0.16 -0.04 4.32 3.93 2cbhA9 THR 23 HG23 -0.45 -0.05 -0.21 -0.04 1.22 0.47 2cbhA9 THR 24 H -0.12 0.66 0.14 -0.55 8.28 8.41 2cbhA9 THR 24 HA -0.06 0.10 0.71 -0.75 4.39 4.38 2cbhA9 THR 24 HB -0.05 0.04 0.04 -0.04 4.32 4.31 2cbhA9 THR 24 HG23 -0.05 0.03 -0.10 -0.04 1.22 1.06 2cbhA9 CYS 25 H -0.06 0.13 0.17 -0.55 8.50 8.19 2cbhA9 CYS 25 HA -0.10 0.17 0.67 -0.75 4.58 4.57 2cbhA9 CYS 25 HB2 -0.06 0.11 0.04 -0.04 2.97 3.01 2cbhA9 CYS 25 HB3 -0.06 -0.02 0.04 -0.04 2.97 2.88 2cbhA9 GLN 26 H -0.13 0.53 0.15 -0.55 8.47 8.47 2cbhA9 GLN 26 HA -0.07 0.11 0.77 -0.75 4.36 4.41 2cbhA9 GLN 26 HB2 -0.08 0.02 0.10 -0.04 2.15 2.16 2cbhA9 GLN 26 HB3 -0.05 0.02 -0.07 -0.04 2.02 1.88 2cbhA9 GLN 26 HG2 -0.04 -0.04 -0.08 -0.04 2.40 2.19 2cbhA9 GLN 26 HG3 -0.05 0.11 -0.06 -0.04 2.39 2.34 2cbhA9 GLN 26 HE21 -0.05 0.02 -0.29 -0.04 6.97 6.61 2cbhA9 GLN 26 HE22 -0.07 0.05 -0.63 -0.04 7.69 7.00 2cbhA9 VAL 27 H -0.07 0.18 0.04 -0.55 8.24 7.85 2cbhA9 VAL 27 HA -0.13 -0.01 0.59 -0.75 4.13 3.82 2cbhA9 VAL 27 HB -0.04 0.03 0.12 -0.04 2.12 2.19 2cbhA9 VAL 27 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.72 2cbhA9 VAL 27 HG23 -0.06 0.00 -0.01 -0.04 0.95 0.84 2cbhA9 LEU 28 H -0.17 0.25 0.60 -0.55 8.37 8.50 2cbhA9 LEU 28 HA 0.01 0.03 0.42 -0.75 4.35 4.06 2cbhA9 LEU 28 HB2 0.00 -0.09 0.12 -0.04 1.64 1.63 2cbhA9 LEU 28 HB3 0.23 -0.04 0.10 -0.04 1.64 1.89 2cbhA9 LEU 28 HG 0.11 0.02 0.02 -0.04 1.64 1.74 2cbhA9 LEU 28 HD13 0.11 -0.01 0.01 -0.04 0.93 1.00 2cbhA9 LEU 28 HD23 0.25 -0.01 -0.04 -0.04 0.89 1.05 2cbhA9 ASN 29 H 0.06 0.43 0.24 -0.55 8.53 8.72 2cbhA9 ASN 29 HA 0.05 0.23 0.55 -0.75 4.76 4.83 2cbhA9 ASN 29 HB2 0.12 0.05 0.11 -0.04 2.88 3.13 2cbhA9 ASN 29 HB3 0.11 0.08 -0.30 -0.04 2.79 2.64 2cbhA9 ASN 29 HD21 0.24 -0.00 -0.10 -0.04 7.03 7.12 2cbhA9 ASN 29 HD22 0.24 0.07 -0.21 -0.04 7.74 7.80 2cbhA9 PRO 30 HA -0.13 0.07 0.34 -0.51 4.44 4.21 2cbhA9 PRO 30 HB2 -0.53 0.04 0.16 -0.04 2.28 1.92 2cbhA9 PRO 30 HB3 -0.17 0.04 0.16 -0.04 2.02 2.01 2cbhA9 PRO 30 HG2 0.11 0.06 0.07 -0.04 2.03 2.22 2cbhA9 PRO 30 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2cbhA9 PRO 30 HD2 0.20 0.13 0.12 -0.04 3.68 4.09 2cbhA9 PRO 30 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 2cbhA9 TYR 31 H 0.13 0.19 -1.09 -0.55 8.29 6.98 2cbhA9 TYR 31 HA 0.06 0.07 0.68 -0.75 4.56 4.63 2cbhA9 TYR 31 HB2 0.06 -0.03 -0.12 -0.04 3.06 2.93 2cbhA9 TYR 31 HB3 0.06 0.05 0.11 -0.04 2.98 3.16 2cbhA9 TYR 31 HD2 0.04 -0.04 -0.15 -0.04 7.15 6.96 2cbhA9 TYR 31 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 2cbhA9 TYR 32 H 0.11 0.40 0.22 -0.55 8.29 8.47 2cbhA9 TYR 32 HA 0.01 0.23 0.62 -0.75 4.56 4.67 2cbhA9 TYR 32 HB2 0.06 0.23 -0.12 -0.04 3.06 3.18 2cbhA9 TYR 32 HB3 0.05 -0.14 -0.03 -0.04 2.98 2.82 2cbhA9 TYR 32 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 2cbhA9 TYR 32 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 2cbhA9 SER 33 H -0.43 0.50 0.13 -0.55 8.46 8.12 2cbhA9 SER 33 HA -0.42 0.01 1.09 -0.75 4.49 4.41 2cbhA9 SER 33 HB2 -0.26 -0.22 0.03 -0.04 3.95 3.47 2cbhA9 SER 33 HB3 -0.20 0.05 -0.31 -0.04 3.93 3.42 2cbhA9 GLN 34 H -0.52 0.27 0.24 -0.55 8.47 7.90 2cbhA9 GLN 34 HA -0.25 0.21 0.48 -0.75 4.36 4.05 2cbhA9 GLN 34 HB2 -0.09 -0.02 0.01 -0.04 2.15 2.00 2cbhA9 GLN 34 HB3 -0.07 0.00 0.00 -0.04 2.02 1.92 2cbhA9 GLN 34 HG2 0.03 0.05 -0.20 -0.04 2.40 2.24 2cbhA9 GLN 34 HG3 0.16 0.06 -0.21 -0.04 2.39 2.36 2cbhA9 GLN 34 HE21 0.30 0.17 -0.00 -0.04 6.97 7.40 2cbhA9 GLN 34 HE22 0.26 -0.01 0.00 -0.04 7.69 7.90 2cbhA9 CYS 35 H -0.04 0.31 0.18 -0.55 8.50 8.39 2cbhA9 CYS 35 HA -0.10 0.25 0.84 -0.75 4.58 4.82 2cbhA9 CYS 35 HB2 -0.03 -0.10 0.31 -0.04 2.97 3.12 2cbhA9 CYS 35 HB3 -0.07 -0.05 0.01 -0.04 2.97 2.82 2cbhA9 LEU 36 H -0.10 0.63 0.22 -0.55 8.37 8.58 2cbhA9 LEU 36 HA -0.20 0.17 0.71 -0.75 4.35 4.28 2cbhA9 LEU 36 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.58 2cbhA9 LEU 36 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 2cbhA9 LEU 36 HG -0.05 -0.13 -0.83 -0.04 1.64 0.59 2cbhA9 LEU 36 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 2cbhA9 LEU 36 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77