============================================================================= 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 -4.236 -9.033 9.920 -99.200 -91.000 TYR 19 0.840 -6.133 1.777 6.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iogA18 GLY 1 HA2 0.04 -0.03 0.12 -0.51 4.01 3.63 1iogA18 GLY 1 HA3 0.01 -0.05 0.10 -0.51 4.01 3.55 1iogA18 ILE 2 H -0.03 0.06 -0.00 -0.55 8.25 7.72 1iogA18 ILE 2 HA -0.00 0.15 0.52 -0.75 4.18 4.09 1iogA18 ILE 2 HB -0.15 0.04 0.08 -0.04 1.89 1.81 1iogA18 ILE 2 HG12 -0.26 0.03 0.08 -0.04 1.49 1.30 1iogA18 ILE 2 HG13 -0.10 0.14 0.05 -0.04 1.21 1.26 1iogA18 ILE 2 HG23 -0.31 0.03 0.11 -0.04 0.93 0.72 1iogA18 ILE 2 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 1iogA18 GLY 3 H -0.12 0.10 0.10 -0.55 8.43 7.96 1iogA18 GLY 3 HA2 -0.06 0.04 0.35 -0.51 4.01 3.84 1iogA18 GLY 3 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 1iogA18 GLU 4 H -0.02 0.03 0.23 -0.55 8.60 8.29 1iogA18 GLU 4 HA -0.01 0.23 0.79 -0.75 4.29 4.54 1iogA18 GLU 4 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 1iogA18 GLU 4 HB3 -0.01 0.04 0.10 -0.04 1.99 2.09 1iogA18 GLU 4 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1iogA18 GLU 4 HG3 -0.02 -0.02 -0.87 -0.04 2.34 1.38 1iogA18 GLN 5 H -0.01 0.23 0.12 -0.55 8.47 8.27 1iogA18 GLN 5 HA -0.00 -0.02 0.33 -0.75 4.36 3.92 1iogA18 GLN 5 HB2 -0.00 0.21 0.06 -0.04 2.15 2.38 1iogA18 GLN 5 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 1iogA18 GLN 5 HG2 0.00 -0.02 0.04 -0.04 2.40 2.37 1iogA18 GLN 5 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.31 1iogA18 GLN 5 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1iogA18 GLN 5 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.56 1iogA18 CYS 6 H 0.00 0.15 -0.51 -0.55 8.50 7.60 1iogA18 CYS 6 HA 0.01 -0.06 0.37 -0.75 4.58 4.15 1iogA18 CYS 6 HB2 0.01 0.04 0.08 -0.04 2.97 3.06 1iogA18 CYS 6 HB3 0.01 -0.11 -0.07 -0.04 2.97 2.76 1iogA18 CYS 7 H 0.01 0.02 0.30 -0.55 8.50 8.28 1iogA18 CYS 7 HA 0.00 0.24 0.85 -0.75 4.58 4.91 1iogA18 CYS 7 HB2 0.00 -0.05 0.07 -0.04 2.97 2.95 1iogA18 CYS 7 HB3 0.00 -0.04 0.00 -0.04 2.97 2.89 1iogA18 THR 8 H 0.01 0.07 0.20 -0.55 8.28 8.00 1iogA18 THR 8 HA 0.00 0.05 0.37 -0.75 4.39 4.06 1iogA18 THR 8 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 1iogA18 THR 8 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1iogA18 SER 9 H 0.01 -0.08 -0.83 -0.55 8.46 7.01 1iogA18 SER 9 HA 0.01 0.15 0.44 -0.75 4.49 4.33 1iogA18 SER 9 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 1iogA18 SER 9 HB3 0.01 0.17 -0.06 -0.04 3.93 4.01 1iogA18 ILE 10 H 0.01 0.18 0.08 -0.55 8.25 7.98 1iogA18 ILE 10 HA 0.01 0.25 0.84 -0.75 4.18 4.53 1iogA18 ILE 10 HB 0.01 0.06 -0.14 -0.04 1.89 1.78 1iogA18 ILE 10 HG12 0.02 -0.01 -0.28 -0.04 1.49 1.18 1iogA18 ILE 10 HG13 0.02 0.04 0.06 -0.04 1.21 1.28 1iogA18 ILE 10 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 1iogA18 ILE 10 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1iogA18 CYS 11 H 0.02 0.23 0.06 -0.55 8.50 8.25 1iogA18 CYS 11 HA 0.03 0.12 0.75 -0.75 4.58 4.72 1iogA18 CYS 11 HB2 0.03 0.03 0.09 -0.04 2.97 3.07 1iogA18 CYS 11 HB3 0.04 0.04 -0.10 -0.04 2.97 2.90 1iogA18 SER 12 H 0.04 0.19 0.11 -0.55 8.46 8.26 1iogA18 SER 12 HA 0.05 0.02 0.34 -0.75 4.49 4.15 1iogA18 SER 12 HB2 0.08 0.04 0.17 -0.04 3.95 4.20 1iogA18 SER 12 HB3 0.13 -0.10 0.04 -0.04 3.93 3.95 1iogA18 LEU 13 H 0.05 0.15 0.23 -0.55 8.37 8.26 1iogA18 LEU 13 HA 0.04 0.10 0.39 -0.75 4.35 4.13 1iogA18 LEU 13 HB2 0.05 -0.05 0.16 -0.04 1.64 1.76 1iogA18 LEU 13 HB3 0.05 0.03 -0.04 -0.04 1.64 1.63 1iogA18 LEU 13 HG 0.03 0.02 0.04 -0.04 1.64 1.69 1iogA18 LEU 13 HD13 0.03 0.00 0.02 -0.04 0.93 0.95 1iogA18 LEU 13 HD23 0.03 0.04 0.08 -0.04 0.89 1.00 1iogA18 TYR 14 H 0.15 0.06 -0.28 -0.55 8.29 7.67 1iogA18 TYR 14 HA -0.01 0.06 0.30 -0.75 4.56 4.17 1iogA18 TYR 14 HB2 -0.00 0.02 0.07 -0.04 3.06 3.10 1iogA18 TYR 14 HB3 -0.00 -0.05 0.00 -0.04 2.98 2.88 1iogA18 TYR 14 HD2 -0.01 -0.02 -0.04 -0.04 7.15 7.04 1iogA18 TYR 14 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.77 1iogA18 GLN 15 H 0.03 0.29 -0.41 -0.55 8.47 7.83 1iogA18 GLN 15 HA -0.39 0.06 0.46 -0.75 4.36 3.73 1iogA18 GLN 15 HB2 0.00 0.14 0.09 -0.04 2.15 2.35 1iogA18 GLN 15 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.88 1iogA18 GLN 15 HG2 -0.09 0.02 0.03 -0.04 2.40 2.32 1iogA18 GLN 15 HG3 0.04 -0.06 -0.00 -0.04 2.39 2.33 1iogA18 GLN 15 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.97 1iogA18 GLN 15 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1iogA18 LEU 16 H -0.02 0.28 -0.07 -0.55 8.37 8.01 1iogA18 LEU 16 HA 0.14 0.02 0.41 -0.75 4.35 4.17 1iogA18 LEU 16 HB2 0.05 0.03 0.16 -0.04 1.64 1.84 1iogA18 LEU 16 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 1iogA18 LEU 16 HG 0.16 -0.03 0.04 -0.04 1.64 1.77 1iogA18 LEU 16 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 1iogA18 LEU 16 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1iogA18 GLU 17 H -0.13 0.39 -0.74 -0.55 8.60 7.57 1iogA18 GLU 17 HA -0.03 -0.01 0.37 -0.75 4.29 3.86 1iogA18 GLU 17 HB2 -0.22 0.38 0.14 -0.04 2.09 2.36 1iogA18 GLU 17 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.86 1iogA18 GLU 17 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 1iogA18 GLU 17 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.09 1iogA18 ASN 18 H -0.31 0.43 -0.40 -0.55 8.53 7.70 1iogA18 ASN 18 HA -0.20 0.04 0.42 -0.75 4.76 4.27 1iogA18 ASN 18 HB2 -0.36 0.00 0.14 -0.04 2.88 2.63 1iogA18 ASN 18 HB3 -0.73 0.02 0.04 -0.04 2.79 2.08 1iogA18 ASN 18 HD21 -0.50 0.00 -0.16 -0.04 7.03 6.33 1iogA18 ASN 18 HD22 -0.16 -0.04 0.01 -0.04 7.74 7.51 1iogA18 TYR 19 H -0.21 0.36 -0.46 -0.55 8.29 7.43 1iogA18 TYR 19 HA -0.02 0.11 0.66 -0.75 4.56 4.55 1iogA18 TYR 19 HB2 -0.02 0.11 0.08 -0.04 3.06 3.19 1iogA18 TYR 19 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 1iogA18 TYR 19 HD2 -0.03 0.05 0.05 -0.04 7.15 7.18 1iogA18 TYR 19 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.72 1iogA18 CYS 20 H -0.01 0.32 -0.43 -0.55 8.50 7.83 1iogA18 CYS 20 HA 0.04 -0.08 0.31 -0.75 4.58 4.09 1iogA18 CYS 20 HB2 0.01 -0.10 0.13 -0.04 2.97 2.97 1iogA18 CYS 20 HB3 -0.01 0.23 0.12 -0.04 2.97 3.28 1iogA18 ASN 21 H 0.02 -0.02 0.08 -0.55 8.53 8.06 1iogA18 ASN 21 HA 0.02 0.26 0.57 -0.75 4.76 4.86 1iogA18 ASN 21 HB2 0.02 -0.01 0.08 -0.04 2.88 2.92 1iogA18 ASN 21 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1iogA18 ASN 21 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1iogA18 ASN 21 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70