============================================================================= 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 -7.214 -5.299 -5.179 -99.200 -91.000 TYR 5 0.840 -4.789 -5.626 -7.883 -99.200 -91.000 TYR 13 0.840 2.700 5.952 -0.415 -99.200 -91.000 TYR 31 0.840 14.071 1.319 -0.910 -99.200 -91.000 TYR 32 0.840 4.535 -1.318 -5.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cbhA4 THR 1 HA 0.03 -0.05 0.23 -0.75 4.39 3.84 2cbhA4 THR 1 HB 0.02 -0.01 -0.17 -0.04 4.32 4.12 2cbhA4 THR 1 HG23 0.01 0.00 -0.06 -0.04 1.22 1.14 2cbhA4 GLN 2 H 0.03 0.72 0.22 -0.55 8.47 8.89 2cbhA4 GLN 2 HA 0.06 0.15 0.82 -0.75 4.36 4.63 2cbhA4 GLN 2 HB2 0.06 0.02 -0.21 -0.04 2.15 1.98 2cbhA4 GLN 2 HB3 0.03 -0.10 -0.26 -0.04 2.02 1.64 2cbhA4 GLN 2 HG2 0.02 0.00 -0.61 -0.04 2.40 1.77 2cbhA4 GLN 2 HG3 0.05 -0.12 -0.02 -0.04 2.39 2.26 2cbhA4 GLN 2 HE21 0.07 -0.34 0.05 -0.04 6.97 6.71 2cbhA4 GLN 2 HE22 0.18 -0.07 0.06 -0.04 7.69 7.82 2cbhA4 SER 3 H 0.06 0.12 0.12 -0.55 8.46 8.21 2cbhA4 SER 3 HA 0.05 0.12 0.69 -0.75 4.49 4.59 2cbhA4 SER 3 HB2 0.09 0.09 0.09 -0.04 3.95 4.19 2cbhA4 SER 3 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 2cbhA4 HIS 4 H 0.14 0.09 0.14 -0.55 8.41 8.23 2cbhA4 HIS 4 HA -0.10 0.08 0.37 -0.75 4.63 4.23 2cbhA4 HIS 4 HB2 -0.03 0.03 0.12 -0.04 3.26 3.34 2cbhA4 HIS 4 HB3 0.08 -0.00 0.07 -0.04 3.20 3.31 2cbhA4 HIS 4 HD2 0.08 -0.00 -0.01 -0.04 6.97 7.00 2cbhA4 HIS 4 HE1 -0.56 -0.08 0.10 -0.04 7.75 7.16 2cbhA4 TYR 5 H -0.17 0.52 0.34 -0.55 8.29 8.43 2cbhA4 TYR 5 HA -0.07 0.01 0.38 -0.75 4.56 4.12 2cbhA4 TYR 5 HB2 -0.12 0.19 -0.11 -0.04 3.06 2.97 2cbhA4 TYR 5 HB3 -0.08 -0.04 0.18 -0.04 2.98 2.99 2cbhA4 TYR 5 HD2 -0.26 0.01 -0.10 -0.04 7.15 6.76 2cbhA4 TYR 5 HE2 -0.16 -0.01 -0.01 -0.04 6.85 6.63 2cbhA4 GLY 6 H 0.07 0.21 -0.76 -0.55 8.43 7.40 2cbhA4 GLY 6 HA2 0.10 0.11 0.66 -0.51 4.01 4.37 2cbhA4 GLY 6 HA3 0.07 0.03 0.20 -0.51 4.01 3.80 2cbhA4 GLN 7 H 0.08 0.11 0.14 -0.55 8.47 8.27 2cbhA4 GLN 7 HA -0.06 0.16 0.59 -0.75 4.36 4.30 2cbhA4 GLN 7 HB2 0.18 -0.03 0.10 -0.04 2.15 2.36 2cbhA4 GLN 7 HB3 -0.02 -0.00 0.16 -0.04 2.02 2.11 2cbhA4 GLN 7 HG2 -1.36 0.03 -0.25 -0.04 2.40 0.78 2cbhA4 GLN 7 HG3 -0.23 -0.04 0.12 -0.04 2.39 2.19 2cbhA4 GLN 7 HE21 0.00 0.35 0.12 -0.04 6.97 7.41 2cbhA4 GLN 7 HE22 0.22 0.07 0.00 -0.04 7.69 7.94 2cbhA4 CYS 8 H -0.21 0.60 0.37 -0.55 8.50 8.71 2cbhA4 CYS 8 HA -0.09 0.32 0.85 -0.75 4.58 4.90 2cbhA4 CYS 8 HB2 -0.05 0.01 -0.06 -0.04 2.97 2.82 2cbhA4 CYS 8 HB3 -0.05 -0.04 -0.24 -0.04 2.97 2.59 2cbhA4 GLY 9 H -0.31 0.18 0.22 -0.55 8.43 7.97 2cbhA4 GLY 9 HA2 -0.04 0.29 0.59 -0.51 4.01 4.34 2cbhA4 GLY 9 HA3 -0.08 -0.06 0.31 -0.51 4.01 3.67 2cbhA4 GLY 10 H -0.02 0.12 0.02 -0.55 8.43 8.01 2cbhA4 GLY 10 HA2 -0.04 -0.03 0.24 -0.51 4.01 3.67 2cbhA4 GLY 10 HA3 0.02 0.12 0.58 -0.51 4.01 4.23 2cbhA4 ILE 11 H -0.15 0.12 -0.06 -0.55 8.25 7.62 2cbhA4 ILE 11 HA -0.02 0.04 0.42 -0.75 4.18 3.87 2cbhA4 ILE 11 HB -0.54 0.14 0.19 -0.04 1.89 1.64 2cbhA4 ILE 11 HG12 -0.13 -0.01 0.07 -0.04 1.49 1.38 2cbhA4 ILE 11 HG13 -0.21 -0.13 0.09 -0.04 1.21 0.92 2cbhA4 ILE 11 HG23 -0.01 -0.04 0.04 -0.04 0.93 0.88 2cbhA4 ILE 11 HD13 -0.45 0.01 0.12 -0.04 0.88 0.52 2cbhA4 GLY 12 H 0.05 0.12 0.13 -0.55 8.43 8.18 2cbhA4 GLY 12 HA2 0.07 -0.02 0.32 -0.51 4.01 3.87 2cbhA4 GLY 12 HA3 0.13 0.10 0.44 -0.51 4.01 4.17 2cbhA4 TYR 13 H 0.17 0.24 -0.81 -0.55 8.29 7.34 2cbhA4 TYR 13 HA 0.04 0.07 0.63 -0.75 4.56 4.55 2cbhA4 TYR 13 HB2 0.07 0.04 -0.23 -0.04 3.06 2.90 2cbhA4 TYR 13 HB3 0.03 0.06 -0.13 -0.04 2.98 2.91 2cbhA4 TYR 13 HD2 0.04 -0.01 -0.19 -0.04 7.15 6.96 2cbhA4 TYR 13 HE2 0.04 0.16 -0.30 -0.04 6.85 6.71 2cbhA4 SER 14 H -0.31 0.21 0.01 -0.55 8.46 7.83 2cbhA4 SER 14 HA -0.12 0.19 0.76 -0.75 4.49 4.57 2cbhA4 SER 14 HB2 -0.09 -0.01 0.16 -0.04 3.95 3.97 2cbhA4 SER 14 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.75 2cbhA4 GLY 15 H -0.77 0.24 -0.40 -0.55 8.43 6.96 2cbhA4 GLY 15 HA2 -0.18 0.16 0.81 -0.51 4.01 4.29 2cbhA4 GLY 15 HA3 -0.45 0.03 0.23 -0.51 4.01 3.31 2cbhA4 PRO 16 HA 0.07 0.02 0.41 -0.51 4.44 4.43 2cbhA4 PRO 16 HB2 0.07 -0.04 -0.09 -0.04 2.28 2.19 2cbhA4 PRO 16 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2cbhA4 PRO 16 HG2 0.08 0.10 -0.01 -0.04 2.03 2.16 2cbhA4 PRO 16 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 2cbhA4 PRO 16 HD2 0.09 0.11 0.18 -0.04 3.68 4.02 2cbhA4 PRO 16 HD3 -0.00 0.12 0.19 -0.04 3.65 3.92 2cbhA4 THR 17 H 0.07 0.06 0.14 -0.55 8.28 8.00 2cbhA4 THR 17 HA 0.05 0.26 0.93 -0.75 4.39 4.88 2cbhA4 THR 17 HB 0.02 -0.08 0.13 -0.04 4.32 4.35 2cbhA4 THR 17 HG23 0.13 0.02 -0.11 -0.04 1.22 1.22 2cbhA4 VAL 18 H 0.04 0.13 -0.12 -0.55 8.24 7.74 2cbhA4 VAL 18 HA 0.00 0.15 0.86 -0.75 4.13 4.39 2cbhA4 VAL 18 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 2cbhA4 VAL 18 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 2cbhA4 VAL 18 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.86 2cbhA4 CYS 19 H -0.01 0.14 0.01 -0.55 8.50 8.10 2cbhA4 CYS 19 HA 0.00 0.12 0.39 -0.75 4.58 4.34 2cbhA4 CYS 19 HB2 -0.03 0.04 -0.25 -0.04 2.97 2.69 2cbhA4 CYS 19 HB3 -0.02 0.01 -0.26 -0.04 2.97 2.66 2cbhA4 ALA 20 H 0.01 0.57 0.20 -0.55 8.40 8.63 2cbhA4 ALA 20 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 2cbhA4 ALA 20 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2cbhA4 SER 21 H -0.01 0.03 0.16 -0.55 8.46 8.09 2cbhA4 SER 21 HA -0.03 0.08 0.40 -0.75 4.49 4.20 2cbhA4 SER 21 HB2 -0.02 0.00 0.13 -0.04 3.95 4.03 2cbhA4 SER 21 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.03 2cbhA4 GLY 22 H -0.04 0.13 0.16 -0.55 8.43 8.13 2cbhA4 GLY 22 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.78 2cbhA4 GLY 22 HA3 -0.07 0.12 0.61 -0.51 4.01 4.15 2cbhA4 THR 23 H -0.07 0.36 -0.46 -0.55 8.28 7.56 2cbhA4 THR 23 HA -0.11 0.13 0.81 -0.75 4.39 4.46 2cbhA4 THR 23 HB -0.08 -0.04 -0.12 -0.04 4.32 4.04 2cbhA4 THR 23 HG23 -0.34 -0.06 -0.17 -0.04 1.22 0.61 2cbhA4 THR 24 H -0.07 0.62 0.15 -0.55 8.28 8.43 2cbhA4 THR 24 HA -0.04 0.15 0.74 -0.75 4.39 4.48 2cbhA4 THR 24 HB -0.04 0.03 -0.09 -0.04 4.32 4.18 2cbhA4 THR 24 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.11 2cbhA4 CYS 25 H -0.04 0.15 0.12 -0.55 8.50 8.18 2cbhA4 CYS 25 HA -0.07 0.11 0.63 -0.75 4.58 4.50 2cbhA4 CYS 25 HB2 -0.04 0.03 0.06 -0.04 2.97 2.98 2cbhA4 CYS 25 HB3 -0.05 -0.03 0.13 -0.04 2.97 2.99 2cbhA4 GLN 26 H -0.09 0.74 0.43 -0.55 8.47 9.00 2cbhA4 GLN 26 HA -0.06 0.11 0.86 -0.75 4.36 4.51 2cbhA4 GLN 26 HB2 -0.09 0.02 0.02 -0.04 2.15 2.06 2cbhA4 GLN 26 HB3 -0.06 0.01 -0.02 -0.04 2.02 1.92 2cbhA4 GLN 26 HG2 -0.05 0.03 -0.35 -0.04 2.40 1.99 2cbhA4 GLN 26 HG3 -0.06 -0.07 -0.01 -0.04 2.39 2.21 2cbhA4 GLN 26 HE21 -0.04 0.05 -0.06 -0.04 6.97 6.88 2cbhA4 GLN 26 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 2cbhA4 VAL 27 H -0.07 0.16 0.12 -0.55 8.24 7.90 2cbhA4 VAL 27 HA -0.13 -0.01 0.65 -0.75 4.13 3.88 2cbhA4 VAL 27 HB -0.05 0.02 0.13 -0.04 2.12 2.18 2cbhA4 VAL 27 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 2cbhA4 VAL 27 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.81 2cbhA4 LEU 28 H -0.24 0.27 0.57 -0.55 8.37 8.42 2cbhA4 LEU 28 HA -0.07 0.10 0.64 -0.75 4.35 4.26 2cbhA4 LEU 28 HB2 -0.64 -0.17 0.10 -0.04 1.64 0.90 2cbhA4 LEU 28 HB3 -0.07 0.00 0.22 -0.04 1.64 1.75 2cbhA4 LEU 28 HG 0.37 -0.01 -0.03 -0.04 1.64 1.92 2cbhA4 LEU 28 HD13 0.07 0.01 -0.05 -0.04 0.93 0.91 2cbhA4 LEU 28 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2cbhA4 ASN 29 H 0.00 0.54 0.37 -0.55 8.53 8.90 2cbhA4 ASN 29 HA 0.04 0.24 0.62 -0.75 4.76 4.91 2cbhA4 ASN 29 HB2 0.18 -0.11 -0.04 -0.04 2.88 2.88 2cbhA4 ASN 29 HB3 0.11 0.06 0.12 -0.04 2.79 3.04 2cbhA4 ASN 29 HD21 0.09 -0.02 -0.14 -0.04 7.03 6.93 2cbhA4 ASN 29 HD22 0.07 0.03 -0.04 -0.04 7.74 7.76 2cbhA4 PRO 30 HA -0.09 0.08 0.38 -0.51 4.44 4.30 2cbhA4 PRO 30 HB2 -0.11 0.05 0.15 -0.04 2.28 2.32 2cbhA4 PRO 30 HB3 -0.07 0.04 0.16 -0.04 2.02 2.10 2cbhA4 PRO 30 HG2 0.18 0.06 0.06 -0.04 2.03 2.29 2cbhA4 PRO 30 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 2cbhA4 PRO 30 HD2 0.19 0.13 0.13 -0.04 3.68 4.09 2cbhA4 PRO 30 HD3 0.08 0.18 0.20 -0.04 3.65 4.07 2cbhA4 TYR 31 H 0.15 0.11 -1.22 -0.55 8.29 6.77 2cbhA4 TYR 31 HA 0.07 0.08 0.60 -0.75 4.56 4.55 2cbhA4 TYR 31 HB2 0.06 -0.05 -0.14 -0.04 3.06 2.89 2cbhA4 TYR 31 HB3 0.06 0.06 0.13 -0.04 2.98 3.18 2cbhA4 TYR 31 HD2 0.04 -0.05 -0.23 -0.04 7.15 6.86 2cbhA4 TYR 31 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 2cbhA4 TYR 32 H 0.10 0.35 0.11 -0.55 8.29 8.29 2cbhA4 TYR 32 HA -0.01 0.22 0.56 -0.75 4.56 4.58 2cbhA4 TYR 32 HB2 0.05 0.26 -0.02 -0.04 3.06 3.32 2cbhA4 TYR 32 HB3 0.04 -0.16 -0.04 -0.04 2.98 2.79 2cbhA4 TYR 32 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 2cbhA4 TYR 32 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 2cbhA4 SER 33 H -0.14 0.57 0.10 -0.55 8.46 8.44 2cbhA4 SER 33 HA -0.35 -0.16 1.19 -0.75 4.49 4.42 2cbhA4 SER 33 HB2 -0.19 -0.21 0.03 -0.04 3.95 3.55 2cbhA4 SER 33 HB3 -0.16 0.18 -0.17 -0.04 3.93 3.74 2cbhA4 GLN 34 H -0.50 0.13 0.18 -0.55 8.47 7.73 2cbhA4 GLN 34 HA -0.19 0.20 0.49 -0.75 4.36 4.11 2cbhA4 GLN 34 HB2 -0.42 -0.03 -0.05 -0.04 2.15 1.61 2cbhA4 GLN 34 HB3 -0.18 -0.02 -0.05 -0.04 2.02 1.73 2cbhA4 GLN 34 HG2 -0.01 0.04 -0.23 -0.04 2.40 2.16 2cbhA4 GLN 34 HG3 0.08 0.12 -0.32 -0.04 2.39 2.24 2cbhA4 GLN 34 HE21 0.24 0.51 0.13 -0.04 6.97 7.81 2cbhA4 GLN 34 HE22 0.22 -0.06 0.03 -0.04 7.69 7.84 2cbhA4 CYS 35 H -0.04 0.36 0.07 -0.55 8.50 8.35 2cbhA4 CYS 35 HA -0.06 0.18 0.97 -0.75 4.58 4.92 2cbhA4 CYS 35 HB2 0.01 -0.05 0.17 -0.04 2.97 3.05 2cbhA4 CYS 35 HB3 -0.01 -0.04 -0.13 -0.04 2.97 2.75 2cbhA4 LEU 36 H -0.05 0.61 0.24 -0.55 8.37 8.62 2cbhA4 LEU 36 HA -0.01 0.15 0.71 -0.75 4.35 4.44 2cbhA4 LEU 36 HB2 -0.04 0.03 0.01 -0.04 1.64 1.59 2cbhA4 LEU 36 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 2cbhA4 LEU 36 HG -0.07 -0.10 -0.79 -0.04 1.64 0.65 2cbhA4 LEU 36 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 2cbhA4 LEU 36 HD23 -0.25 0.04 0.02 -0.04 0.89 0.67