============================================================================= 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 -2.933 -12.612 5.098 -99.200 -91.000 TYR 19 0.840 -5.361 -0.054 7.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iogA19 GLY 1 HA2 -0.04 -0.04 0.22 -0.51 4.01 3.64 1iogA19 GLY 1 HA3 -0.06 -0.05 0.14 -0.51 4.01 3.53 1iogA19 ILE 2 H -0.16 0.17 0.06 -0.55 8.25 7.76 1iogA19 ILE 2 HA -0.10 0.02 0.30 -0.75 4.18 3.65 1iogA19 ILE 2 HB -0.32 0.04 0.14 -0.04 1.89 1.70 1iogA19 ILE 2 HG12 -0.06 -0.04 0.13 -0.04 1.49 1.48 1iogA19 ILE 2 HG13 -0.07 0.03 0.11 -0.04 1.21 1.23 1iogA19 ILE 2 HG23 -0.09 0.02 -0.07 -0.04 0.93 0.75 1iogA19 ILE 2 HD13 -0.19 0.02 0.04 -0.04 0.88 0.71 1iogA19 GLY 3 H -0.04 0.16 0.10 -0.55 8.43 8.10 1iogA19 GLY 3 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 1iogA19 GLY 3 HA3 -0.02 0.16 0.86 -0.51 4.01 4.50 1iogA19 GLU 4 H -0.01 0.18 0.10 -0.55 8.60 8.32 1iogA19 GLU 4 HA 0.00 0.13 0.50 -0.75 4.29 4.17 1iogA19 GLU 4 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 1iogA19 GLU 4 HB3 -0.00 -0.05 -0.33 -0.04 1.99 1.57 1iogA19 GLU 4 HG2 -0.00 0.01 -0.30 -0.04 2.34 2.01 1iogA19 GLU 4 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1iogA19 GLN 5 H -0.01 0.18 0.02 -0.55 8.47 8.12 1iogA19 GLN 5 HA -0.00 0.03 0.35 -0.75 4.36 3.98 1iogA19 GLN 5 HB2 -0.01 0.24 0.18 -0.04 2.15 2.52 1iogA19 GLN 5 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.91 1iogA19 GLN 5 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1iogA19 GLN 5 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.37 1iogA19 GLN 5 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 1iogA19 GLN 5 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.61 1iogA19 CYS 6 H 0.01 0.05 -0.31 -0.55 8.50 7.70 1iogA19 CYS 6 HA 0.01 0.00 0.28 -0.75 4.58 4.13 1iogA19 CYS 6 HB2 0.02 -0.00 0.04 -0.04 2.97 2.99 1iogA19 CYS 6 HB3 0.02 0.04 0.08 -0.04 2.97 3.06 1iogA19 CYS 7 H 0.01 0.19 0.42 -0.55 8.50 8.56 1iogA19 CYS 7 HA 0.01 0.16 0.91 -0.75 4.58 4.90 1iogA19 CYS 7 HB2 0.00 0.14 0.04 -0.04 2.97 3.11 1iogA19 CYS 7 HB3 0.00 -0.03 0.11 -0.04 2.97 3.02 1iogA19 THR 8 H 0.01 0.15 0.17 -0.55 8.28 8.06 1iogA19 THR 8 HA 0.00 -0.00 0.35 -0.75 4.39 3.99 1iogA19 THR 8 HB 0.00 0.01 0.28 -0.04 4.32 4.57 1iogA19 THR 8 HG23 0.00 -0.01 0.06 -0.04 1.22 1.24 1iogA19 SER 9 H 0.01 0.19 -0.27 -0.55 8.46 7.84 1iogA19 SER 9 HA 0.01 0.07 0.33 -0.75 4.49 4.14 1iogA19 SER 9 HB2 0.01 -0.21 -0.03 -0.04 3.95 3.68 1iogA19 SER 9 HB3 0.01 0.13 0.07 -0.04 3.93 4.10 1iogA19 ILE 10 H 0.01 0.15 -0.07 -0.55 8.25 7.79 1iogA19 ILE 10 HA 0.02 0.23 0.75 -0.75 4.18 4.42 1iogA19 ILE 10 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1iogA19 ILE 10 HG12 0.01 0.23 -0.60 -0.04 1.49 1.09 1iogA19 ILE 10 HG13 0.01 -0.07 -0.29 -0.04 1.21 0.82 1iogA19 ILE 10 HG23 0.02 0.02 -0.04 -0.04 0.93 0.88 1iogA19 ILE 10 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1iogA19 CYS 11 H 0.02 0.18 -0.13 -0.55 8.50 8.02 1iogA19 CYS 11 HA 0.03 -0.08 0.36 -0.75 4.58 4.13 1iogA19 CYS 11 HB2 0.04 0.02 0.11 -0.04 2.97 3.10 1iogA19 CYS 11 HB3 0.05 0.07 0.02 -0.04 2.97 3.06 1iogA19 SER 12 H 0.03 0.01 0.22 -0.55 8.46 8.17 1iogA19 SER 12 HA 0.03 0.10 0.38 -0.75 4.49 4.25 1iogA19 SER 12 HB2 0.04 -0.15 0.14 -0.04 3.95 3.94 1iogA19 SER 12 HB3 0.01 0.10 0.18 -0.04 3.93 4.17 1iogA19 LEU 13 H 0.10 0.09 0.21 -0.55 8.37 8.22 1iogA19 LEU 13 HA 0.06 0.25 0.75 -0.75 4.35 4.66 1iogA19 LEU 13 HB2 0.14 -0.06 0.17 -0.04 1.64 1.86 1iogA19 LEU 13 HB3 0.05 0.04 -0.02 -0.04 1.64 1.67 1iogA19 LEU 13 HG 0.05 0.02 0.01 -0.04 1.64 1.68 1iogA19 LEU 13 HD13 0.04 0.05 -0.03 -0.04 0.93 0.94 1iogA19 LEU 13 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 1iogA19 TYR 14 H 0.39 0.08 0.12 -0.55 8.29 8.33 1iogA19 TYR 14 HA -0.03 0.10 0.34 -0.75 4.56 4.20 1iogA19 TYR 14 HB2 -0.02 -0.07 0.10 -0.04 3.06 3.03 1iogA19 TYR 14 HB3 -0.03 0.08 -0.04 -0.04 2.98 2.95 1iogA19 TYR 14 HD2 -0.02 -0.06 0.07 -0.04 7.15 7.10 1iogA19 TYR 14 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 1iogA19 GLN 15 H 0.09 -0.01 -0.73 -0.55 8.47 7.28 1iogA19 GLN 15 HA -0.04 0.10 0.42 -0.75 4.36 4.08 1iogA19 GLN 15 HB2 0.04 -0.01 -0.09 -0.04 2.15 2.04 1iogA19 GLN 15 HB3 0.02 0.06 -0.12 -0.04 2.02 1.95 1iogA19 GLN 15 HG2 0.03 -0.05 -0.06 -0.04 2.40 2.28 1iogA19 GLN 15 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.34 1iogA19 GLN 15 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1iogA19 GLN 15 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 1iogA19 LEU 16 H 0.01 0.21 -0.13 -0.55 8.37 7.91 1iogA19 LEU 16 HA -0.09 0.03 0.40 -0.75 4.35 3.94 1iogA19 LEU 16 HB2 0.05 0.07 0.21 -0.04 1.64 1.92 1iogA19 LEU 16 HB3 0.08 -0.03 0.02 -0.04 1.64 1.68 1iogA19 LEU 16 HG 0.26 -0.04 0.05 -0.04 1.64 1.87 1iogA19 LEU 16 HD13 0.20 0.01 -0.07 -0.04 0.93 1.02 1iogA19 LEU 16 HD23 0.08 0.00 0.02 -0.04 0.89 0.95 1iogA19 GLU 17 H -0.12 0.35 -0.74 -0.55 8.60 7.54 1iogA19 GLU 17 HA -0.10 -0.00 0.35 -0.75 4.29 3.79 1iogA19 GLU 17 HB2 -0.16 0.38 0.13 -0.04 2.09 2.39 1iogA19 GLU 17 HB3 -0.16 -0.02 -0.01 -0.04 1.99 1.76 1iogA19 GLU 17 HG2 -0.13 -0.01 -0.02 -0.04 2.34 2.13 1iogA19 GLU 17 HG3 -0.17 -0.05 -0.20 -0.04 2.34 1.88 1iogA19 ASN 18 H -0.36 0.42 -0.37 -0.55 8.53 7.68 1iogA19 ASN 18 HA -0.15 0.03 0.41 -0.75 4.76 4.29 1iogA19 ASN 18 HB2 -0.23 -0.04 0.12 -0.04 2.88 2.70 1iogA19 ASN 18 HB3 -0.71 0.08 0.08 -0.04 2.79 2.21 1iogA19 ASN 18 HD21 -0.07 -0.03 0.04 -0.04 7.03 6.93 1iogA19 ASN 18 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.68 1iogA19 TYR 19 H -0.48 0.33 -0.46 -0.55 8.29 7.13 1iogA19 TYR 19 HA -0.00 0.11 0.65 -0.75 4.56 4.57 1iogA19 TYR 19 HB2 -0.00 0.05 0.04 -0.04 3.06 3.10 1iogA19 TYR 19 HB3 -0.00 -0.06 0.12 -0.04 2.98 3.00 1iogA19 TYR 19 HD2 0.00 0.05 -0.04 -0.04 7.15 7.12 1iogA19 TYR 19 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 1iogA19 CYS 20 H -0.02 0.30 -0.39 -0.55 8.50 7.84 1iogA19 CYS 20 HA 0.03 -0.09 0.29 -0.75 4.58 4.05 1iogA19 CYS 20 HB2 -0.02 -0.11 0.13 -0.04 2.97 2.93 1iogA19 CYS 20 HB3 -0.03 0.21 0.11 -0.04 2.97 3.21 1iogA19 ASN 21 H 0.01 -0.02 0.08 -0.55 8.53 8.06 1iogA19 ASN 21 HA 0.02 0.16 0.29 -0.75 4.76 4.48 1iogA19 ASN 21 HB2 0.01 -0.03 0.13 -0.04 2.88 2.94 1iogA19 ASN 21 HB3 0.00 -0.01 0.08 -0.04 2.79 2.83 1iogA19 ASN 21 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1iogA19 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72