============================================================================= 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 -3.197 -11.943 5.893 -99.200 -91.000 TYR 19 0.840 -5.276 1.037 6.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iogA10 GLY 1 HA2 0.01 -0.12 0.20 -0.51 4.01 3.59 1iogA10 GLY 1 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 1iogA10 ILE 2 H -0.11 0.02 0.06 -0.55 8.25 7.67 1iogA10 ILE 2 HA -0.24 -0.00 0.35 -0.75 4.18 3.54 1iogA10 ILE 2 HB -0.64 -0.02 -0.10 -0.04 1.89 1.09 1iogA10 ILE 2 HG12 -0.21 -0.09 0.15 -0.04 1.49 1.29 1iogA10 ILE 2 HG13 -0.35 0.03 0.16 -0.04 1.21 1.00 1iogA10 ILE 2 HG23 -0.16 0.04 -0.18 -0.04 0.93 0.59 1iogA10 ILE 2 HD13 -0.65 0.02 0.04 -0.04 0.88 0.24 1iogA10 GLY 3 H -0.13 0.04 0.17 -0.55 8.43 7.96 1iogA10 GLY 3 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 1iogA10 GLY 3 HA3 -0.05 0.14 0.48 -0.51 4.01 4.06 1iogA10 GLU 4 H -0.03 0.15 0.12 -0.55 8.60 8.30 1iogA10 GLU 4 HA -0.02 0.14 0.53 -0.75 4.29 4.20 1iogA10 GLU 4 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 1iogA10 GLU 4 HB3 -0.01 0.05 0.13 -0.04 1.99 2.11 1iogA10 GLU 4 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1iogA10 GLU 4 HG3 -0.02 -0.06 -0.09 -0.04 2.34 2.12 1iogA10 GLN 5 H -0.03 0.22 -0.72 -0.55 8.47 7.40 1iogA10 GLN 5 HA -0.01 -0.02 0.26 -0.75 4.36 3.84 1iogA10 GLN 5 HB2 -0.02 0.11 0.03 -0.04 2.15 2.22 1iogA10 GLN 5 HB3 -0.01 0.04 -0.13 -0.04 2.02 1.88 1iogA10 GLN 5 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.37 1iogA10 GLN 5 HG3 -0.00 -0.07 0.05 -0.04 2.39 2.32 1iogA10 GLN 5 HE21 -0.01 0.17 0.01 -0.04 6.97 7.09 1iogA10 GLN 5 HE22 -0.01 -0.07 0.00 -0.04 7.69 7.56 1iogA10 CYS 6 H -0.01 0.14 -0.53 -0.55 8.50 7.56 1iogA10 CYS 6 HA 0.01 -0.02 0.30 -0.75 4.58 4.12 1iogA10 CYS 6 HB2 0.00 0.05 0.05 -0.04 2.97 3.03 1iogA10 CYS 6 HB3 0.01 -0.10 -0.03 -0.04 2.97 2.81 1iogA10 CYS 7 H 0.00 0.23 0.31 -0.55 8.50 8.49 1iogA10 CYS 7 HA 0.00 0.12 0.81 -0.75 4.58 4.75 1iogA10 CYS 7 HB2 -0.00 0.21 -0.15 -0.04 2.97 2.98 1iogA10 CYS 7 HB3 0.00 -0.04 -0.03 -0.04 2.97 2.86 1iogA10 THR 8 H 0.00 0.15 0.14 -0.55 8.28 8.02 1iogA10 THR 8 HA 0.00 0.00 0.36 -0.75 4.39 4.00 1iogA10 THR 8 HB 0.00 -0.01 0.29 -0.04 4.32 4.57 1iogA10 THR 8 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 1iogA10 SER 9 H 0.01 0.16 -0.19 -0.55 8.46 7.89 1iogA10 SER 9 HA 0.01 0.07 0.29 -0.75 4.49 4.10 1iogA10 SER 9 HB2 0.01 -0.23 -0.00 -0.04 3.95 3.69 1iogA10 SER 9 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1iogA10 ILE 10 H 0.01 0.15 -0.07 -0.55 8.25 7.79 1iogA10 ILE 10 HA 0.01 0.18 0.54 -0.75 4.18 4.16 1iogA10 ILE 10 HB 0.01 0.07 -0.26 -0.04 1.89 1.67 1iogA10 ILE 10 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 1iogA10 ILE 10 HG13 0.01 0.06 0.02 -0.04 1.21 1.27 1iogA10 ILE 10 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.88 1iogA10 ILE 10 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 1iogA10 CYS 11 H 0.02 0.14 -0.08 -0.55 8.50 8.02 1iogA10 CYS 11 HA 0.03 -0.07 0.37 -0.75 4.58 4.16 1iogA10 CYS 11 HB2 0.03 0.02 0.10 -0.04 2.97 3.08 1iogA10 CYS 11 HB3 0.05 0.04 0.04 -0.04 2.97 3.06 1iogA10 SER 12 H 0.04 0.01 0.22 -0.55 8.46 8.18 1iogA10 SER 12 HA 0.05 0.15 0.43 -0.75 4.49 4.37 1iogA10 SER 12 HB2 0.09 -0.18 0.01 -0.04 3.95 3.83 1iogA10 SER 12 HB3 0.07 0.02 0.19 -0.04 3.93 4.17 1iogA10 LEU 13 H 0.09 0.13 0.20 -0.55 8.37 8.25 1iogA10 LEU 13 HA 0.04 0.21 0.63 -0.75 4.35 4.48 1iogA10 LEU 13 HB2 0.05 -0.03 0.18 -0.04 1.64 1.79 1iogA10 LEU 13 HB3 -0.04 0.04 -0.03 -0.04 1.64 1.57 1iogA10 LEU 13 HG 0.00 0.03 0.01 -0.04 1.64 1.64 1iogA10 LEU 13 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 1iogA10 LEU 13 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1iogA10 TYR 14 H 0.24 0.09 0.07 -0.55 8.29 8.14 1iogA10 TYR 14 HA -0.00 0.10 0.33 -0.75 4.56 4.23 1iogA10 TYR 14 HB2 -0.00 -0.06 0.10 -0.04 3.06 3.06 1iogA10 TYR 14 HB3 -0.01 0.08 -0.05 -0.04 2.98 2.96 1iogA10 TYR 14 HD2 -0.01 -0.03 0.06 -0.04 7.15 7.13 1iogA10 TYR 14 HE2 -0.00 0.02 0.02 -0.04 6.85 6.84 1iogA10 GLN 15 H 0.11 0.00 -0.83 -0.55 8.47 7.21 1iogA10 GLN 15 HA 0.04 0.10 0.43 -0.75 4.36 4.17 1iogA10 GLN 15 HB2 0.07 0.15 -0.04 -0.04 2.15 2.29 1iogA10 GLN 15 HB3 0.07 0.05 -0.05 -0.04 2.02 2.05 1iogA10 GLN 15 HG2 0.07 -0.10 -0.07 -0.04 2.40 2.26 1iogA10 GLN 15 HG3 0.05 -0.02 0.00 -0.04 2.39 2.38 1iogA10 GLN 15 HE21 0.04 0.00 -0.00 -0.04 6.97 6.97 1iogA10 GLN 15 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 1iogA10 LEU 16 H 0.07 0.26 -0.10 -0.55 8.37 8.06 1iogA10 LEU 16 HA 0.35 0.04 0.43 -0.75 4.35 4.42 1iogA10 LEU 16 HB2 0.07 0.07 0.17 -0.04 1.64 1.92 1iogA10 LEU 16 HB3 0.13 -0.02 0.04 -0.04 1.64 1.74 1iogA10 LEU 16 HG 0.11 -0.03 0.06 -0.04 1.64 1.75 1iogA10 LEU 16 HD13 0.19 -0.04 -0.06 -0.04 0.93 0.98 1iogA10 LEU 16 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1iogA10 GLU 17 H -0.02 0.28 -0.82 -0.55 8.60 7.49 1iogA10 GLU 17 HA -0.05 0.00 0.33 -0.75 4.29 3.82 1iogA10 GLU 17 HB2 -0.08 0.38 0.12 -0.04 2.09 2.46 1iogA10 GLU 17 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.82 1iogA10 GLU 17 HG2 -0.15 -0.02 -0.06 -0.04 2.34 2.06 1iogA10 GLU 17 HG3 -0.21 0.01 -0.22 -0.04 2.34 1.89 1iogA10 ASN 18 H -0.20 0.40 -0.44 -0.55 8.53 7.74 1iogA10 ASN 18 HA -0.17 0.03 0.41 -0.75 4.76 4.27 1iogA10 ASN 18 HB2 -0.71 0.09 0.10 -0.04 2.88 2.33 1iogA10 ASN 18 HB3 -0.43 -0.02 0.05 -0.04 2.79 2.34 1iogA10 ASN 18 HD21 -0.13 0.30 0.20 -0.04 7.03 7.36 1iogA10 ASN 18 HD22 -0.06 -0.08 0.07 -0.04 7.74 7.63 1iogA10 TYR 19 H -0.24 0.37 -0.50 -0.55 8.29 7.37 1iogA10 TYR 19 HA -0.00 0.15 0.69 -0.75 4.56 4.64 1iogA10 TYR 19 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 1iogA10 TYR 19 HB3 -0.00 -0.04 0.16 -0.04 2.98 3.05 1iogA10 TYR 19 HD2 -0.00 0.08 0.06 -0.04 7.15 7.24 1iogA10 TYR 19 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1iogA10 CYS 20 H -0.02 0.35 -0.55 -0.55 8.50 7.74 1iogA10 CYS 20 HA 0.03 -0.01 0.38 -0.75 4.58 4.22 1iogA10 CYS 20 HB2 -0.02 -0.06 0.12 -0.04 2.97 2.97 1iogA10 CYS 20 HB3 -0.03 0.24 0.13 -0.04 2.97 3.28 1iogA10 ASN 21 H 0.01 0.05 0.07 -0.55 8.53 8.11 1iogA10 ASN 21 HA 0.02 0.21 0.40 -0.75 4.76 4.63 1iogA10 ASN 21 HB2 0.01 0.01 0.08 -0.04 2.88 2.93 1iogA10 ASN 21 HB3 0.00 -0.02 0.09 -0.04 2.79 2.83 1iogA10 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1iogA10 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71