============================================================================= 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 -6.927 -5.583 -5.134 -99.200 -91.000 TYR 5 0.840 -5.112 -5.442 -8.010 -99.200 -91.000 TYR 13 0.840 2.361 5.753 0.127 -99.200 -91.000 TYR 31 0.840 14.030 1.483 -1.626 -99.200 -91.000 TYR 32 0.840 4.382 -0.640 -5.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cbhA41 THR 1 HA 0.03 0.11 0.19 -0.75 4.39 3.96 2cbhA41 THR 1 HB 0.02 0.02 -0.10 -0.04 4.32 4.21 2cbhA41 THR 1 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.09 2cbhA41 GLN 2 H 0.03 0.19 0.12 -0.55 8.47 8.26 2cbhA41 GLN 2 HA 0.05 0.19 0.78 -0.75 4.36 4.62 2cbhA41 GLN 2 HB2 0.05 -0.20 0.20 -0.04 2.15 2.15 2cbhA41 GLN 2 HB3 0.07 0.15 -0.11 -0.04 2.02 2.09 2cbhA41 GLN 2 HG2 0.02 0.04 -0.07 -0.04 2.40 2.35 2cbhA41 GLN 2 HG3 0.01 0.06 -0.17 -0.04 2.39 2.25 2cbhA41 GLN 2 HE21 0.11 -0.06 -0.25 -0.04 6.97 6.74 2cbhA41 GLN 2 HE22 0.06 0.53 -0.08 -0.04 7.69 8.16 2cbhA41 SER 3 H 0.05 0.13 0.15 -0.55 8.46 8.24 2cbhA41 SER 3 HA 0.03 0.17 0.87 -0.75 4.49 4.81 2cbhA41 SER 3 HB2 0.09 0.13 0.09 -0.04 3.95 4.21 2cbhA41 SER 3 HB3 0.05 0.00 0.11 -0.04 3.93 4.06 2cbhA41 HIS 4 H 0.09 0.08 0.13 -0.55 8.41 8.17 2cbhA41 HIS 4 HA -0.18 0.10 0.40 -0.75 4.63 4.20 2cbhA41 HIS 4 HB2 -0.15 0.03 0.12 -0.04 3.26 3.22 2cbhA41 HIS 4 HB3 -0.12 0.00 0.03 -0.04 3.20 3.07 2cbhA41 HIS 4 HD2 -0.32 0.00 0.01 -0.04 6.97 6.62 2cbhA41 HIS 4 HE1 -0.33 -0.12 0.14 -0.04 7.75 7.40 2cbhA41 TYR 5 H -0.64 0.30 0.29 -0.55 8.29 7.68 2cbhA41 TYR 5 HA -0.14 0.03 0.41 -0.75 4.56 4.11 2cbhA41 TYR 5 HB2 -0.09 0.14 -0.04 -0.04 3.06 3.03 2cbhA41 TYR 5 HB3 -0.09 -0.03 0.17 -0.04 2.98 2.98 2cbhA41 TYR 5 HD2 -0.19 0.04 -0.10 -0.04 7.15 6.86 2cbhA41 TYR 5 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.73 2cbhA41 GLY 6 H 0.00 0.04 -0.56 -0.55 8.43 7.36 2cbhA41 GLY 6 HA2 0.05 0.09 0.60 -0.51 4.01 4.24 2cbhA41 GLY 6 HA3 0.01 0.10 0.26 -0.51 4.01 3.88 2cbhA41 GLN 7 H -0.03 0.15 0.13 -0.55 8.47 8.17 2cbhA41 GLN 7 HA -0.41 0.22 0.76 -0.75 4.36 4.18 2cbhA41 GLN 7 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.12 2cbhA41 GLN 7 HB3 -0.16 -0.00 0.21 -0.04 2.02 2.02 2cbhA41 GLN 7 HG2 -1.26 0.01 -0.21 -0.04 2.40 0.91 2cbhA41 GLN 7 HG3 -0.62 -0.08 0.11 -0.04 2.39 1.76 2cbhA41 GLN 7 HE21 -0.10 0.28 0.16 -0.04 6.97 7.27 2cbhA41 GLN 7 HE22 0.27 0.07 0.02 -0.04 7.69 8.01 2cbhA41 CYS 8 H -0.29 0.43 0.23 -0.55 8.50 8.32 2cbhA41 CYS 8 HA -0.11 0.25 0.59 -0.75 4.58 4.56 2cbhA41 CYS 8 HB2 -0.06 0.03 -0.00 -0.04 2.97 2.89 2cbhA41 CYS 8 HB3 -0.06 -0.01 -0.21 -0.04 2.97 2.65 2cbhA41 GLY 9 H -0.41 0.24 0.07 -0.55 8.43 7.78 2cbhA41 GLY 9 HA2 -0.02 0.28 0.50 -0.51 4.01 4.25 2cbhA41 GLY 9 HA3 -0.09 -0.08 0.25 -0.51 4.01 3.58 2cbhA41 GLY 10 H -0.02 0.11 -0.04 -0.55 8.43 7.94 2cbhA41 GLY 10 HA2 -0.03 -0.05 0.22 -0.51 4.01 3.64 2cbhA41 GLY 10 HA3 0.01 0.15 0.52 -0.51 4.01 4.18 2cbhA41 ILE 11 H -0.06 0.09 -0.10 -0.55 8.25 7.63 2cbhA41 ILE 11 HA 0.05 0.02 0.34 -0.75 4.18 3.85 2cbhA41 ILE 11 HB -0.12 0.20 0.22 -0.04 1.89 2.15 2cbhA41 ILE 11 HG12 -0.04 -0.02 0.09 -0.04 1.49 1.48 2cbhA41 ILE 11 HG13 -0.13 -0.13 0.10 -0.04 1.21 1.02 2cbhA41 ILE 11 HG23 0.14 -0.05 0.03 -0.04 0.93 1.00 2cbhA41 ILE 11 HD13 -0.29 -0.01 0.12 -0.04 0.88 0.66 2cbhA41 GLY 12 H 0.10 0.11 0.12 -0.55 8.43 8.21 2cbhA41 GLY 12 HA2 0.09 -0.02 0.34 -0.51 4.01 3.90 2cbhA41 GLY 12 HA3 0.15 0.13 0.53 -0.51 4.01 4.31 2cbhA41 TYR 13 H 0.20 0.28 -0.75 -0.55 8.29 7.46 2cbhA41 TYR 13 HA 0.05 0.04 0.60 -0.75 4.56 4.49 2cbhA41 TYR 13 HB2 0.05 0.11 -0.19 -0.04 3.06 2.99 2cbhA41 TYR 13 HB3 0.02 -0.09 -0.09 -0.04 2.98 2.77 2cbhA41 TYR 13 HD2 0.03 -0.03 -0.18 -0.04 7.15 6.93 2cbhA41 TYR 13 HE2 0.02 0.09 -0.32 -0.04 6.85 6.60 2cbhA41 SER 14 H -0.24 0.23 0.08 -0.55 8.46 7.98 2cbhA41 SER 14 HA -0.14 0.19 0.75 -0.75 4.49 4.54 2cbhA41 SER 14 HB2 -0.08 -0.01 0.16 -0.04 3.95 3.97 2cbhA41 SER 14 HB3 -0.06 -0.03 -0.06 -0.04 3.93 3.75 2cbhA41 GLY 15 H -1.37 0.05 -0.44 -0.55 8.43 6.12 2cbhA41 GLY 15 HA2 -0.26 0.16 0.79 -0.51 4.01 4.19 2cbhA41 GLY 15 HA3 -0.63 0.05 0.27 -0.51 4.01 3.19 2cbhA41 PRO 16 HA 0.03 0.03 0.47 -0.51 4.44 4.46 2cbhA41 PRO 16 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.23 2cbhA41 PRO 16 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 2cbhA41 PRO 16 HG2 0.06 0.17 0.05 -0.04 2.03 2.27 2cbhA41 PRO 16 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 2cbhA41 PRO 16 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 2cbhA41 PRO 16 HD3 -0.05 0.11 0.21 -0.04 3.65 3.87 2cbhA41 THR 17 H 0.07 0.06 0.15 -0.55 8.28 8.01 2cbhA41 THR 17 HA 0.10 0.32 0.80 -0.75 4.39 4.86 2cbhA41 THR 17 HB 0.03 -0.09 0.14 -0.04 4.32 4.35 2cbhA41 THR 17 HG23 0.12 0.01 -0.03 -0.04 1.22 1.28 2cbhA41 VAL 18 H 0.04 0.07 -0.23 -0.55 8.24 7.58 2cbhA41 VAL 18 HA 0.01 0.07 0.64 -0.75 4.13 4.10 2cbhA41 VAL 18 HB 0.02 0.03 0.08 -0.04 2.12 2.21 2cbhA41 VAL 18 HG13 0.00 0.00 -0.19 -0.04 0.97 0.75 2cbhA41 VAL 18 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 2cbhA41 CYS 19 H -0.01 0.13 0.05 -0.55 8.50 8.12 2cbhA41 CYS 19 HA -0.00 0.03 0.39 -0.75 4.58 4.24 2cbhA41 CYS 19 HB2 -0.03 0.07 -0.28 -0.04 2.97 2.69 2cbhA41 CYS 19 HB3 -0.02 0.00 -0.20 -0.04 2.97 2.70 2cbhA41 ALA 20 H 0.00 0.13 -0.08 -0.55 8.40 7.90 2cbhA41 ALA 20 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 2cbhA41 ALA 20 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2cbhA41 SER 21 H -0.01 0.04 0.16 -0.55 8.46 8.09 2cbhA41 SER 21 HA -0.02 0.09 0.41 -0.75 4.49 4.21 2cbhA41 SER 21 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.02 2cbhA41 SER 21 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2cbhA41 GLY 22 H -0.04 0.14 0.16 -0.55 8.43 8.14 2cbhA41 GLY 22 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.78 2cbhA41 GLY 22 HA3 -0.07 0.10 0.57 -0.51 4.01 4.10 2cbhA41 THR 23 H -0.07 0.36 -0.61 -0.55 8.28 7.42 2cbhA41 THR 23 HA -0.11 0.16 0.81 -0.75 4.39 4.50 2cbhA41 THR 23 HB -0.06 -0.01 -0.11 -0.04 4.32 4.10 2cbhA41 THR 23 HG23 -0.30 -0.06 -0.15 -0.04 1.22 0.66 2cbhA41 THR 24 H -0.05 0.71 0.13 -0.55 8.28 8.52 2cbhA41 THR 24 HA -0.03 0.18 0.77 -0.75 4.39 4.55 2cbhA41 THR 24 HB -0.03 0.04 0.06 -0.04 4.32 4.35 2cbhA41 THR 24 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 2cbhA41 CYS 25 H -0.03 0.14 0.16 -0.55 8.50 8.23 2cbhA41 CYS 25 HA -0.06 0.15 0.77 -0.75 4.58 4.68 2cbhA41 CYS 25 HB2 -0.04 0.05 0.03 -0.04 2.97 2.98 2cbhA41 CYS 25 HB3 -0.04 -0.03 0.06 -0.04 2.97 2.93 2cbhA41 GLN 26 H -0.08 0.60 0.15 -0.55 8.47 8.60 2cbhA41 GLN 26 HA -0.03 0.07 0.83 -0.75 4.36 4.47 2cbhA41 GLN 26 HB2 -0.03 0.08 0.08 -0.04 2.15 2.25 2cbhA41 GLN 26 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 2cbhA41 GLN 26 HG2 -0.02 0.23 -0.30 -0.04 2.40 2.26 2cbhA41 GLN 26 HG3 -0.02 -0.16 -0.38 -0.04 2.39 1.78 2cbhA41 GLN 26 HE21 -0.01 0.00 -0.08 -0.04 6.97 6.84 2cbhA41 GLN 26 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 2cbhA41 VAL 27 H -0.04 0.12 0.07 -0.55 8.24 7.84 2cbhA41 VAL 27 HA -0.08 -0.09 0.46 -0.75 4.13 3.67 2cbhA41 VAL 27 HB -0.03 0.03 0.05 -0.04 2.12 2.13 2cbhA41 VAL 27 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.72 2cbhA41 VAL 27 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 2cbhA41 LEU 28 H -0.06 0.29 0.56 -0.55 8.37 8.61 2cbhA41 LEU 28 HA 0.03 0.18 0.90 -0.75 4.35 4.71 2cbhA41 LEU 28 HB2 -0.04 -0.23 0.04 -0.04 1.64 1.36 2cbhA41 LEU 28 HB3 0.23 0.00 0.15 -0.04 1.64 1.98 2cbhA41 LEU 28 HG 0.36 -0.01 -0.04 -0.04 1.64 1.90 2cbhA41 LEU 28 HD13 0.09 0.01 -0.05 -0.04 0.93 0.93 2cbhA41 LEU 28 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 2cbhA41 ASN 29 H 0.08 0.70 0.48 -0.55 8.53 9.24 2cbhA41 ASN 29 HA 0.04 0.22 0.67 -0.75 4.76 4.93 2cbhA41 ASN 29 HB2 0.17 -0.11 -0.02 -0.04 2.88 2.88 2cbhA41 ASN 29 HB3 0.11 0.06 0.13 -0.04 2.79 3.05 2cbhA41 ASN 29 HD21 0.07 -0.02 -0.14 -0.04 7.03 6.90 2cbhA41 ASN 29 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 2cbhA41 PRO 30 HA -0.20 0.08 0.41 -0.51 4.44 4.22 2cbhA41 PRO 30 HB2 -0.76 0.05 0.15 -0.04 2.28 1.67 2cbhA41 PRO 30 HB3 -0.24 0.04 0.16 -0.04 2.02 1.94 2cbhA41 PRO 30 HG2 0.08 0.06 0.07 -0.04 2.03 2.20 2cbhA41 PRO 30 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 2cbhA41 PRO 30 HD2 0.15 0.14 0.14 -0.04 3.68 4.06 2cbhA41 PRO 30 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 2cbhA41 TYR 31 H 0.08 0.07 -1.18 -0.55 8.29 6.70 2cbhA41 TYR 31 HA 0.07 0.11 0.53 -0.75 4.56 4.51 2cbhA41 TYR 31 HB2 0.06 -0.04 -0.12 -0.04 3.06 2.91 2cbhA41 TYR 31 HB3 0.06 0.07 0.11 -0.04 2.98 3.18 2cbhA41 TYR 31 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.98 2cbhA41 TYR 31 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 2cbhA41 TYR 32 H 0.10 0.34 0.14 -0.55 8.29 8.31 2cbhA41 TYR 32 HA -0.02 0.26 0.62 -0.75 4.56 4.68 2cbhA41 TYR 32 HB2 0.05 0.22 -0.28 -0.04 3.06 3.02 2cbhA41 TYR 32 HB3 0.03 -0.16 0.01 -0.04 2.98 2.82 2cbhA41 TYR 32 HD2 -0.00 0.02 0.00 -0.04 7.15 7.13 2cbhA41 TYR 32 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 2cbhA41 SER 33 H -0.50 0.60 0.10 -0.55 8.46 8.12 2cbhA41 SER 33 HA -0.22 -0.06 1.01 -0.75 4.49 4.46 2cbhA41 SER 33 HB2 -0.24 -0.15 -0.01 -0.04 3.95 3.52 2cbhA41 SER 33 HB3 -0.16 0.09 -0.23 -0.04 3.93 3.58 2cbhA41 GLN 34 H -0.25 0.26 0.14 -0.55 8.47 8.08 2cbhA41 GLN 34 HA -0.33 0.29 0.59 -0.75 4.36 4.16 2cbhA41 GLN 34 HB2 -0.11 -0.05 -0.04 -0.04 2.15 1.91 2cbhA41 GLN 34 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 2cbhA41 GLN 34 HG2 -0.00 0.06 -0.14 -0.04 2.40 2.28 2cbhA41 GLN 34 HG3 0.01 0.13 -0.24 -0.04 2.39 2.25 2cbhA41 GLN 34 HE21 0.21 0.20 0.01 -0.04 6.97 7.35 2cbhA41 GLN 34 HE22 0.14 -0.04 0.01 -0.04 7.69 7.75 2cbhA41 CYS 35 H -0.08 0.44 0.21 -0.55 8.50 8.53 2cbhA41 CYS 35 HA -0.05 0.10 1.07 -0.75 4.58 4.94 2cbhA41 CYS 35 HB2 -0.02 -0.17 0.15 -0.04 2.97 2.89 2cbhA41 CYS 35 HB3 -0.02 0.13 -0.01 -0.04 2.97 3.02 2cbhA41 LEU 36 H -0.01 0.31 0.06 -0.55 8.37 8.18 2cbhA41 LEU 36 HA 0.16 0.12 0.64 -0.75 4.35 4.51 2cbhA41 LEU 36 HB2 0.03 0.03 -0.02 -0.04 1.64 1.65 2cbhA41 LEU 36 HB3 0.10 0.02 0.05 -0.04 1.64 1.77 2cbhA41 LEU 36 HG 0.01 -0.09 -0.82 -0.04 1.64 0.70 2cbhA41 LEU 36 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 2cbhA41 LEU 36 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86