============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 -1.320 -11.453 5.477 -99.200 -91.000 TYR 19 0.840 -5.597 1.437 6.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iogA11 GLY 1 HA2 0.06 -0.03 0.15 -0.51 4.01 3.68 1iogA11 GLY 1 HA3 0.07 -0.08 0.18 -0.51 4.01 3.66 1iogA11 ILE 2 H 0.04 0.07 0.07 -0.55 8.25 7.88 1iogA11 ILE 2 HA -0.00 0.11 0.50 -0.75 4.18 4.03 1iogA11 ILE 2 HB -0.67 0.05 0.13 -0.04 1.89 1.35 1iogA11 ILE 2 HG12 -0.17 -0.18 0.14 -0.04 1.49 1.24 1iogA11 ILE 2 HG13 -0.16 0.06 0.11 -0.04 1.21 1.17 1iogA11 ILE 2 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.56 1iogA11 ILE 2 HD13 -0.59 0.02 0.04 -0.04 0.88 0.30 1iogA11 GLY 3 H -0.07 0.08 0.12 -0.55 8.43 8.02 1iogA11 GLY 3 HA2 -0.04 0.01 0.39 -0.51 4.01 3.87 1iogA11 GLY 3 HA3 -0.03 0.12 0.54 -0.51 4.01 4.12 1iogA11 GLU 4 H -0.01 0.15 0.12 -0.55 8.60 8.31 1iogA11 GLU 4 HA -0.00 0.14 0.37 -0.75 4.29 4.05 1iogA11 GLU 4 HB2 -0.00 -0.00 -0.01 -0.04 2.09 2.03 1iogA11 GLU 4 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 1iogA11 GLU 4 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 1iogA11 GLU 4 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.27 1iogA11 GLN 5 H -0.01 -0.02 -0.73 -0.55 8.47 7.16 1iogA11 GLN 5 HA 0.00 -0.02 0.22 -0.75 4.36 3.81 1iogA11 GLN 5 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 1iogA11 GLN 5 HB3 0.01 0.12 -0.13 -0.04 2.02 1.97 1iogA11 GLN 5 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 1iogA11 GLN 5 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 1iogA11 GLN 5 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1iogA11 GLN 5 HE22 0.01 -0.06 -0.11 -0.04 7.69 7.49 1iogA11 CYS 6 H 0.01 0.31 -0.76 -0.55 8.50 7.51 1iogA11 CYS 6 HA 0.02 -0.09 0.39 -0.75 4.58 4.15 1iogA11 CYS 6 HB2 0.02 0.11 0.11 -0.04 2.97 3.18 1iogA11 CYS 6 HB3 0.02 -0.19 0.09 -0.04 2.97 2.85 1iogA11 CYS 7 H 0.01 0.24 0.39 -0.55 8.50 8.59 1iogA11 CYS 7 HA 0.01 0.19 0.82 -0.75 4.58 4.84 1iogA11 CYS 7 HB2 0.00 0.01 0.00 -0.04 2.97 2.95 1iogA11 CYS 7 HB3 0.00 -0.06 0.12 -0.04 2.97 2.99 1iogA11 THR 8 H 0.01 0.02 0.10 -0.55 8.28 7.86 1iogA11 THR 8 HA 0.01 0.24 0.85 -0.75 4.39 4.74 1iogA11 THR 8 HB 0.01 0.00 0.26 -0.04 4.32 4.55 1iogA11 THR 8 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1iogA11 SER 9 H 0.01 0.27 -0.57 -0.55 8.46 7.63 1iogA11 SER 9 HA 0.01 0.07 0.24 -0.75 4.49 4.05 1iogA11 SER 9 HB2 0.01 -0.11 0.14 -0.04 3.95 3.95 1iogA11 SER 9 HB3 0.01 0.28 0.43 -0.04 3.93 4.62 1iogA11 ILE 10 H 0.02 0.13 -0.10 -0.55 8.25 7.75 1iogA11 ILE 10 HA 0.02 0.18 0.43 -0.75 4.18 4.05 1iogA11 ILE 10 HB 0.01 0.14 -0.28 -0.04 1.89 1.73 1iogA11 ILE 10 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 1iogA11 ILE 10 HG13 0.02 0.07 0.02 -0.04 1.21 1.28 1iogA11 ILE 10 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1iogA11 ILE 10 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 1iogA11 CYS 11 H 0.02 0.15 -0.06 -0.55 8.50 8.06 1iogA11 CYS 11 HA 0.03 -0.05 0.35 -0.75 4.58 4.16 1iogA11 CYS 11 HB2 0.04 0.02 0.13 -0.04 2.97 3.12 1iogA11 CYS 11 HB3 0.05 0.08 0.04 -0.04 2.97 3.10 1iogA11 SER 12 H 0.04 0.03 0.30 -0.55 8.46 8.28 1iogA11 SER 12 HA 0.07 0.07 0.40 -0.75 4.49 4.27 1iogA11 SER 12 HB2 0.19 -0.16 0.07 -0.04 3.95 4.01 1iogA11 SER 12 HB3 0.08 0.10 0.18 -0.04 3.93 4.25 1iogA11 LEU 13 H 0.06 0.14 0.19 -0.55 8.37 8.22 1iogA11 LEU 13 HA 0.01 0.16 0.43 -0.75 4.35 4.19 1iogA11 LEU 13 HB2 -0.10 -0.06 0.16 -0.04 1.64 1.61 1iogA11 LEU 13 HB3 -0.12 0.04 -0.04 -0.04 1.64 1.48 1iogA11 LEU 13 HG -0.04 0.02 0.03 -0.04 1.64 1.61 1iogA11 LEU 13 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 1iogA11 LEU 13 HD23 0.01 0.02 0.04 -0.04 0.89 0.93 1iogA11 TYR 14 H 0.13 0.08 -0.10 -0.55 8.29 7.84 1iogA11 TYR 14 HA -0.01 0.07 0.31 -0.75 4.56 4.17 1iogA11 TYR 14 HB2 -0.01 -0.06 0.03 -0.04 3.06 2.98 1iogA11 TYR 14 HB3 -0.02 0.07 -0.04 -0.04 2.98 2.95 1iogA11 TYR 14 HD2 -0.01 -0.03 0.04 -0.04 7.15 7.12 1iogA11 TYR 14 HE2 -0.00 0.02 0.02 -0.04 6.85 6.84 1iogA11 GLN 15 H 0.12 0.12 -0.52 -0.55 8.47 7.63 1iogA11 GLN 15 HA 0.01 0.03 0.38 -0.75 4.36 4.02 1iogA11 GLN 15 HB2 0.05 0.12 0.03 -0.04 2.15 2.31 1iogA11 GLN 15 HB3 0.03 0.09 -0.10 -0.04 2.02 2.00 1iogA11 GLN 15 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 1iogA11 GLN 15 HG3 0.03 -0.08 0.00 -0.04 2.39 2.31 1iogA11 GLN 15 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1iogA11 GLN 15 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1iogA11 LEU 16 H 0.04 0.30 -0.17 -0.55 8.37 7.98 1iogA11 LEU 16 HA 0.10 0.05 0.41 -0.75 4.35 4.16 1iogA11 LEU 16 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 1iogA11 LEU 16 HB3 0.10 -0.06 -0.00 -0.04 1.64 1.64 1iogA11 LEU 16 HG 0.21 -0.07 0.01 -0.04 1.64 1.75 1iogA11 LEU 16 HD13 0.18 -0.01 -0.20 -0.04 0.93 0.86 1iogA11 LEU 16 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 1iogA11 GLU 17 H -0.03 0.42 -0.61 -0.55 8.60 7.83 1iogA11 GLU 17 HA -0.03 -0.01 0.35 -0.75 4.29 3.85 1iogA11 GLU 17 HB2 -0.03 0.37 0.17 -0.04 2.09 2.56 1iogA11 GLU 17 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.85 1iogA11 GLU 17 HG2 -0.11 -0.03 -0.03 -0.04 2.34 2.13 1iogA11 GLU 17 HG3 -0.14 0.06 -0.25 -0.04 2.34 1.97 1iogA11 ASN 18 H -0.18 0.40 -0.39 -0.55 8.53 7.80 1iogA11 ASN 18 HA -0.11 0.02 0.40 -0.75 4.76 4.31 1iogA11 ASN 18 HB2 -0.55 0.11 0.07 -0.04 2.88 2.47 1iogA11 ASN 18 HB3 -0.26 -0.04 0.08 -0.04 2.79 2.53 1iogA11 ASN 18 HD21 -0.18 0.09 0.11 -0.04 7.03 7.00 1iogA11 ASN 18 HD22 -0.08 -0.09 0.05 -0.04 7.74 7.58 1iogA11 TYR 19 H -0.20 0.39 -0.58 -0.55 8.29 7.35 1iogA11 TYR 19 HA -0.00 0.10 0.59 -0.75 4.56 4.50 1iogA11 TYR 19 HB2 -0.00 0.14 0.09 -0.04 3.06 3.24 1iogA11 TYR 19 HB3 -0.00 -0.08 0.16 -0.04 2.98 3.02 1iogA11 TYR 19 HD2 0.00 0.04 0.03 -0.04 7.15 7.18 1iogA11 TYR 19 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 1iogA11 CYS 20 H 0.01 0.34 -0.61 -0.55 8.50 7.70 1iogA11 CYS 20 HA 0.04 0.01 0.41 -0.75 4.58 4.28 1iogA11 CYS 20 HB2 0.00 -0.04 0.12 -0.04 2.97 3.00 1iogA11 CYS 20 HB3 -0.00 0.20 0.12 -0.04 2.97 3.25 1iogA11 ASN 21 H 0.02 0.09 0.07 -0.55 8.53 8.16 1iogA11 ASN 21 HA 0.02 0.20 0.38 -0.75 4.76 4.61 1iogA11 ASN 21 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 1iogA11 ASN 21 HB3 0.01 -0.00 0.08 -0.04 2.79 2.83 1iogA11 ASN 21 HD21 0.01 -0.03 0.02 -0.04 7.03 7.00 1iogA11 ASN 21 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71