============================================================================= 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 19.841 14.798 -5.344 -99.200 -91.000 TYR 19 0.840 7.339 18.333 -7.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aiyC1 GLY 1 HA2 0.08 0.06 0.18 -0.51 4.01 3.82 3aiyC1 GLY 1 HA3 0.05 -0.06 0.19 -0.51 4.01 3.68 3aiyC1 ILE 2 H -0.02 -0.04 0.14 -0.55 8.25 7.78 3aiyC1 ILE 2 HA -0.20 0.27 0.89 -0.75 4.18 4.39 3aiyC1 ILE 2 HB -0.44 0.11 -0.09 -0.04 1.89 1.43 3aiyC1 ILE 2 HG12 -0.35 -0.06 -0.21 -0.04 1.49 0.83 3aiyC1 ILE 2 HG13 -1.03 0.03 0.04 -0.04 1.21 0.22 3aiyC1 ILE 2 HG23 -0.12 0.00 0.05 -0.04 0.93 0.82 3aiyC1 ILE 2 HD13 -0.50 0.02 -0.03 -0.04 0.88 0.33 3aiyC1 VAL 3 H -0.07 0.07 0.19 -0.55 8.24 7.88 3aiyC1 VAL 3 HA -0.07 0.13 0.47 -0.75 4.13 3.91 3aiyC1 VAL 3 HB -0.03 -0.05 0.18 -0.04 2.12 2.18 3aiyC1 VAL 3 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 3aiyC1 VAL 3 HG23 -0.05 0.03 0.08 -0.04 0.95 0.97 3aiyC1 GLU 4 H -0.02 0.13 -0.02 -0.55 8.60 8.14 3aiyC1 GLU 4 HA -0.01 0.11 0.28 -0.75 4.29 3.92 3aiyC1 GLU 4 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 3aiyC1 GLU 4 HB3 0.00 0.10 -0.09 -0.04 1.99 1.97 3aiyC1 GLU 4 HG2 0.00 0.03 -0.04 -0.04 2.34 2.28 3aiyC1 GLU 4 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 3aiyC1 GLN 5 H -0.02 -0.06 -1.08 -0.55 8.47 6.76 3aiyC1 GLN 5 HA 0.01 0.16 0.55 -0.75 4.36 4.32 3aiyC1 GLN 5 HB2 0.04 0.07 -0.18 -0.04 2.15 2.04 3aiyC1 GLN 5 HB3 0.00 0.03 -0.06 -0.04 2.02 1.95 3aiyC1 GLN 5 HG2 0.05 -0.06 -0.23 -0.04 2.40 2.12 3aiyC1 GLN 5 HG3 0.05 -0.01 -0.02 -0.04 2.39 2.38 3aiyC1 GLN 5 HE21 0.26 -0.03 0.04 -0.04 6.97 7.21 3aiyC1 GLN 5 HE22 0.13 0.08 0.01 -0.04 7.69 7.86 3aiyC1 CYS 6 H -0.05 0.62 0.03 -0.55 8.50 8.54 3aiyC1 CYS 6 HA -0.01 0.11 0.71 -0.75 4.58 4.63 3aiyC1 CYS 6 HB2 -0.09 0.10 0.11 -0.04 2.97 3.05 3aiyC1 CYS 6 HB3 -0.05 -0.13 0.15 -0.04 2.97 2.91 3aiyC1 CYS 7 H -0.03 0.65 -0.00 -0.55 8.50 8.57 3aiyC1 CYS 7 HA -0.02 0.13 0.72 -0.75 4.58 4.65 3aiyC1 CYS 7 HB2 -0.03 -0.08 0.09 -0.04 2.97 2.91 3aiyC1 CYS 7 HB3 -0.02 0.05 0.04 -0.04 2.97 2.99 3aiyC1 THR 8 H -0.01 -0.02 -0.82 -0.55 8.28 6.89 3aiyC1 THR 8 HA -0.00 0.20 0.88 -0.75 4.39 4.71 3aiyC1 THR 8 HB 0.00 -0.02 -0.05 -0.04 4.32 4.21 3aiyC1 THR 8 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.06 3aiyC1 SER 9 H 0.00 0.04 -0.09 -0.55 8.46 7.86 3aiyC1 SER 9 HA 0.00 0.13 0.57 -0.75 4.49 4.44 3aiyC1 SER 9 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 3aiyC1 SER 9 HB3 0.01 -0.02 0.16 -0.04 3.93 4.03 3aiyC1 ILE 10 H -0.00 0.06 -0.04 -0.55 8.25 7.71 3aiyC1 ILE 10 HA -0.00 0.08 0.54 -0.75 4.18 4.05 3aiyC1 ILE 10 HB 0.01 0.22 0.05 -0.04 1.89 2.12 3aiyC1 ILE 10 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.39 3aiyC1 ILE 10 HG13 -0.00 0.05 0.01 -0.04 1.21 1.23 3aiyC1 ILE 10 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 3aiyC1 ILE 10 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.54 3aiyC1 CYS 11 H 0.00 0.05 0.19 -0.55 8.50 8.20 3aiyC1 CYS 11 HA 0.04 0.17 0.58 -0.75 4.58 4.62 3aiyC1 CYS 11 HB2 0.02 -0.02 0.05 -0.04 2.97 2.98 3aiyC1 CYS 11 HB3 0.08 -0.08 0.06 -0.04 2.97 2.99 3aiyC1 SER 12 H 0.08 0.08 0.17 -0.55 8.46 8.24 3aiyC1 SER 12 HA 0.06 0.26 0.69 -0.75 4.49 4.75 3aiyC1 SER 12 HB2 0.13 -0.07 0.15 -0.04 3.95 4.12 3aiyC1 SER 12 HB3 0.19 -0.08 0.15 -0.04 3.93 4.14 3aiyC1 LEU 13 H 0.06 0.22 0.18 -0.55 8.37 8.28 3aiyC1 LEU 13 HA -0.04 0.12 0.38 -0.75 4.35 4.05 3aiyC1 LEU 13 HB2 -0.08 0.06 0.16 -0.04 1.64 1.74 3aiyC1 LEU 13 HB3 -0.30 -0.03 0.13 -0.04 1.64 1.39 3aiyC1 LEU 13 HG -0.14 0.00 0.07 -0.04 1.64 1.53 3aiyC1 LEU 13 HD13 -0.12 0.02 0.02 -0.04 0.93 0.81 3aiyC1 LEU 13 HD23 -0.54 -0.00 -0.18 -0.04 0.89 0.12 3aiyC1 TYR 14 H 0.21 0.08 -0.15 -0.55 8.29 7.87 3aiyC1 TYR 14 HA 0.02 0.12 0.45 -0.75 4.56 4.40 3aiyC1 TYR 14 HB2 0.01 -0.03 0.04 -0.04 3.06 3.04 3aiyC1 TYR 14 HB3 0.01 0.07 0.02 -0.04 2.98 3.04 3aiyC1 TYR 14 HD2 0.01 -0.03 0.05 -0.04 7.15 7.14 3aiyC1 TYR 14 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 3aiyC1 GLN 15 H 0.17 0.01 -0.33 -0.55 8.47 7.78 3aiyC1 GLN 15 HA 0.10 0.09 0.41 -0.75 4.36 4.22 3aiyC1 GLN 15 HB2 0.12 -0.10 0.21 -0.04 2.15 2.34 3aiyC1 GLN 15 HB3 0.19 0.07 -0.01 -0.04 2.02 2.22 3aiyC1 GLN 15 HG2 0.09 0.08 0.06 -0.04 2.40 2.60 3aiyC1 GLN 15 HG3 0.10 -0.04 0.04 -0.04 2.39 2.44 3aiyC1 GLN 15 HE21 0.09 0.04 0.02 -0.04 6.97 7.08 3aiyC1 GLN 15 HE22 0.06 0.08 0.01 -0.04 7.69 7.80 3aiyC1 LEU 16 H 0.10 0.42 -0.33 -0.55 8.37 8.02 3aiyC1 LEU 16 HA 0.32 0.04 0.42 -0.75 4.35 4.37 3aiyC1 LEU 16 HB2 0.04 0.14 0.10 -0.04 1.64 1.87 3aiyC1 LEU 16 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 3aiyC1 LEU 16 HG 0.06 0.16 -0.08 -0.04 1.64 1.74 3aiyC1 LEU 16 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.80 3aiyC1 LEU 16 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3aiyC1 GLU 17 H 0.06 0.30 -0.27 -0.55 8.60 8.14 3aiyC1 GLU 17 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 3aiyC1 GLU 17 HB2 0.03 0.18 0.20 -0.04 2.09 2.46 3aiyC1 GLU 17 HB3 0.01 0.01 -0.02 -0.04 1.99 1.96 3aiyC1 GLU 17 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 3aiyC1 GLU 17 HG3 -0.06 0.06 0.07 -0.04 2.34 2.36 3aiyC1 ASN 18 H -0.00 0.27 -0.42 -0.55 8.53 7.84 3aiyC1 ASN 18 HA -0.12 0.01 0.35 -0.75 4.76 4.25 3aiyC1 ASN 18 HB2 -0.56 0.15 0.09 -0.04 2.88 2.52 3aiyC1 ASN 18 HB3 -0.39 -0.04 0.06 -0.04 2.79 2.38 3aiyC1 ASN 18 HD21 -0.13 -0.00 0.03 -0.04 7.03 6.89 3aiyC1 ASN 18 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.61 3aiyC1 TYR 19 H 0.07 0.30 -0.46 -0.55 8.29 7.65 3aiyC1 TYR 19 HA 0.00 0.09 0.64 -0.75 4.56 4.54 3aiyC1 TYR 19 HB2 0.00 0.07 0.05 -0.04 3.06 3.14 3aiyC1 TYR 19 HB3 0.00 -0.09 0.08 -0.04 2.98 2.93 3aiyC1 TYR 19 HD2 0.01 0.03 0.07 -0.04 7.15 7.22 3aiyC1 TYR 19 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 3aiyC1 CYS 20 H 0.07 0.28 -0.23 -0.55 8.50 8.07 3aiyC1 CYS 20 HA 0.05 -0.10 0.35 -0.75 4.58 4.13 3aiyC1 CYS 20 HB2 0.03 -0.06 0.20 -0.04 2.97 3.10 3aiyC1 CYS 20 HB3 0.02 0.09 0.02 -0.04 2.97 3.06 3aiyC1 ASN 21 H 0.02 -0.00 0.08 -0.55 8.53 8.09 3aiyC1 ASN 21 HA 0.02 0.24 0.47 -0.75 4.76 4.73 3aiyC1 ASN 21 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 3aiyC1 ASN 21 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 3aiyC1 ASN 21 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 3aiyC1 ASN 21 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73