============================================================================= 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 -3.188 -9.901 10.015 -99.200 -91.000 TYR 19 0.840 -5.118 1.349 6.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iogA16 GLY 1 HA2 -0.01 -0.10 0.24 -0.51 4.01 3.63 1iogA16 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 1iogA16 ILE 2 H -0.09 0.10 0.11 -0.55 8.25 7.82 1iogA16 ILE 2 HA -0.30 0.21 0.78 -0.75 4.18 4.12 1iogA16 ILE 2 HB -0.78 0.04 0.06 -0.04 1.89 1.17 1iogA16 ILE 2 HG12 -0.29 -0.03 0.04 -0.04 1.49 1.17 1iogA16 ILE 2 HG13 -0.70 0.02 0.17 -0.04 1.21 0.66 1iogA16 ILE 2 HG23 -0.16 -0.01 -0.01 -0.04 0.93 0.71 1iogA16 ILE 2 HD13 -0.49 -0.00 0.03 -0.04 0.88 0.37 1iogA16 GLY 3 H -0.07 -0.05 -0.15 -0.55 8.43 7.61 1iogA16 GLY 3 HA2 -0.07 0.12 0.34 -0.51 4.01 3.89 1iogA16 GLY 3 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 1iogA16 GLU 4 H -0.03 0.13 0.08 -0.55 8.60 8.23 1iogA16 GLU 4 HA -0.02 0.23 0.56 -0.75 4.29 4.31 1iogA16 GLU 4 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1iogA16 GLU 4 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1iogA16 GLU 4 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1iogA16 GLU 4 HG3 -0.03 0.03 -0.09 -0.04 2.34 2.21 1iogA16 GLN 5 H -0.02 -0.01 -0.81 -0.55 8.47 7.08 1iogA16 GLN 5 HA -0.00 0.01 0.24 -0.75 4.36 3.85 1iogA16 GLN 5 HB2 -0.01 0.05 -0.11 -0.04 2.15 2.04 1iogA16 GLN 5 HB3 0.00 0.05 -0.11 -0.04 2.02 1.92 1iogA16 GLN 5 HG2 -0.01 -0.10 -0.03 -0.04 2.40 2.22 1iogA16 GLN 5 HG3 -0.00 0.04 -0.02 -0.04 2.39 2.36 1iogA16 GLN 5 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1iogA16 GLN 5 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1iogA16 CYS 6 H -0.00 0.13 -0.56 -0.55 8.50 7.52 1iogA16 CYS 6 HA 0.02 -0.00 0.34 -0.75 4.58 4.18 1iogA16 CYS 6 HB2 0.01 0.06 0.09 -0.04 2.97 3.09 1iogA16 CYS 6 HB3 0.02 -0.06 0.15 -0.04 2.97 3.04 1iogA16 CYS 7 H 0.01 0.30 0.45 -0.55 8.50 8.71 1iogA16 CYS 7 HA 0.01 0.13 0.85 -0.75 4.58 4.81 1iogA16 CYS 7 HB2 0.00 0.19 -0.20 -0.04 2.97 2.92 1iogA16 CYS 7 HB3 0.00 -0.02 0.01 -0.04 2.97 2.92 1iogA16 THR 8 H 0.00 0.15 0.16 -0.55 8.28 8.05 1iogA16 THR 8 HA 0.01 -0.01 0.35 -0.75 4.39 3.98 1iogA16 THR 8 HB 0.01 0.08 0.25 -0.04 4.32 4.61 1iogA16 THR 8 HG23 0.00 -0.02 0.09 -0.04 1.22 1.26 1iogA16 SER 9 H 0.01 0.12 -0.44 -0.55 8.46 7.60 1iogA16 SER 9 HA 0.01 0.01 0.28 -0.75 4.49 4.04 1iogA16 SER 9 HB2 0.01 -0.04 -0.22 -0.04 3.95 3.66 1iogA16 SER 9 HB3 0.01 0.04 0.18 -0.04 3.93 4.11 1iogA16 ILE 10 H 0.01 0.15 0.04 -0.55 8.25 7.91 1iogA16 ILE 10 HA 0.02 0.16 0.68 -0.75 4.18 4.28 1iogA16 ILE 10 HB 0.01 -0.02 0.16 -0.04 1.89 2.00 1iogA16 ILE 10 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 1iogA16 ILE 10 HG13 0.01 -0.05 -0.10 -0.04 1.21 1.03 1iogA16 ILE 10 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 1iogA16 ILE 10 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1iogA16 CYS 11 H 0.02 0.29 0.04 -0.55 8.50 8.30 1iogA16 CYS 11 HA 0.04 0.01 0.36 -0.75 4.58 4.24 1iogA16 CYS 11 HB2 0.03 0.02 0.15 -0.04 2.97 3.14 1iogA16 CYS 11 HB3 0.05 0.02 -0.01 -0.04 2.97 2.99 1iogA16 SER 12 H 0.05 0.18 0.26 -0.55 8.46 8.40 1iogA16 SER 12 HA 0.05 0.02 0.35 -0.75 4.49 4.16 1iogA16 SER 12 HB2 0.10 -0.01 0.15 -0.04 3.95 4.15 1iogA16 SER 12 HB3 0.10 -0.09 0.08 -0.04 3.93 3.98 1iogA16 LEU 13 H 0.06 0.16 0.21 -0.55 8.37 8.25 1iogA16 LEU 13 HA 0.06 0.11 0.42 -0.75 4.35 4.18 1iogA16 LEU 13 HB2 0.05 -0.01 0.17 -0.04 1.64 1.81 1iogA16 LEU 13 HB3 0.05 0.03 -0.08 -0.04 1.64 1.60 1iogA16 LEU 13 HG 0.04 0.03 0.08 -0.04 1.64 1.76 1iogA16 LEU 13 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1iogA16 LEU 13 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1iogA16 TYR 14 H 0.16 0.03 -0.43 -0.55 8.29 7.50 1iogA16 TYR 14 HA -0.00 0.05 0.30 -0.75 4.56 4.15 1iogA16 TYR 14 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 1iogA16 TYR 14 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 1iogA16 TYR 14 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 1iogA16 TYR 14 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1iogA16 GLN 15 H 0.07 0.39 -0.51 -0.55 8.47 7.88 1iogA16 GLN 15 HA -0.26 0.11 0.61 -0.75 4.36 4.07 1iogA16 GLN 15 HB2 0.05 0.12 0.07 -0.04 2.15 2.34 1iogA16 GLN 15 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.95 1iogA16 GLN 15 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1iogA16 GLN 15 HG3 0.11 -0.06 -0.09 -0.04 2.39 2.31 1iogA16 GLN 15 HE21 0.16 -0.05 -0.02 -0.04 6.97 7.02 1iogA16 GLN 15 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.72 1iogA16 LEU 16 H 0.03 0.18 0.01 -0.55 8.37 8.04 1iogA16 LEU 16 HA 0.26 0.07 0.43 -0.75 4.35 4.36 1iogA16 LEU 16 HB2 0.07 -0.03 0.19 -0.04 1.64 1.83 1iogA16 LEU 16 HB3 0.12 -0.02 0.06 -0.04 1.64 1.76 1iogA16 LEU 16 HG 0.19 0.03 0.09 -0.04 1.64 1.90 1iogA16 LEU 16 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 1iogA16 LEU 16 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 1iogA16 GLU 17 H -0.09 0.40 -0.69 -0.55 8.60 7.68 1iogA16 GLU 17 HA -0.02 0.00 0.38 -0.75 4.29 3.90 1iogA16 GLU 17 HB2 -0.18 0.25 0.03 -0.04 2.09 2.16 1iogA16 GLU 17 HB3 -0.09 -0.03 -0.03 -0.04 1.99 1.80 1iogA16 GLU 17 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1iogA16 GLU 17 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1iogA16 ASN 18 H -0.23 0.44 -0.36 -0.55 8.53 7.83 1iogA16 ASN 18 HA -0.17 0.04 0.42 -0.75 4.76 4.29 1iogA16 ASN 18 HB2 -0.50 0.12 0.09 -0.04 2.88 2.55 1iogA16 ASN 18 HB3 -0.30 -0.03 0.06 -0.04 2.79 2.47 1iogA16 ASN 18 HD21 -0.19 -0.01 0.03 -0.04 7.03 6.82 1iogA16 ASN 18 HD22 -0.18 -0.04 0.04 -0.04 7.74 7.51 1iogA16 TYR 19 H -0.16 0.31 -0.48 -0.55 8.29 7.42 1iogA16 TYR 19 HA -0.02 0.06 0.52 -0.75 4.56 4.37 1iogA16 TYR 19 HB2 -0.02 0.18 0.13 -0.04 3.06 3.31 1iogA16 TYR 19 HB3 -0.02 -0.07 0.08 -0.04 2.98 2.93 1iogA16 TYR 19 HD2 -0.02 0.01 0.08 -0.04 7.15 7.18 1iogA16 TYR 19 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1iogA16 CYS 20 H 0.02 0.26 -0.44 -0.55 8.50 7.79 1iogA16 CYS 20 HA 0.04 -0.05 0.29 -0.75 4.58 4.11 1iogA16 CYS 20 HB2 0.01 -0.07 0.13 -0.04 2.97 3.00 1iogA16 CYS 20 HB3 -0.01 0.32 0.12 -0.04 2.97 3.36 1iogA16 ASN 21 H 0.02 0.06 0.07 -0.55 8.53 8.13 1iogA16 ASN 21 HA 0.02 0.18 0.32 -0.75 4.76 4.53 1iogA16 ASN 21 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 1iogA16 ASN 21 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1iogA16 ASN 21 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1iogA16 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71