============================================================================= 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 10.725 8.138 9.419 -99.200 -91.000 TYR 19 0.840 15.378 16.793 13.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2omgA1 GLY 1 HA2 0.10 0.07 0.17 -0.51 4.01 3.83 2omgA1 GLY 1 HA3 0.02 -0.05 0.18 -0.51 4.01 3.65 2omgA1 ILE 2 H -0.11 0.17 0.10 -0.55 8.25 7.87 2omgA1 ILE 2 HA -0.31 0.12 0.27 -0.75 4.18 3.50 2omgA1 ILE 2 HB -1.15 0.06 0.11 -0.04 1.89 0.87 2omgA1 ILE 2 HG12 -0.35 -0.02 -0.07 -0.04 1.49 1.01 2omgA1 ILE 2 HG13 -0.91 0.03 0.04 -0.04 1.21 0.33 2omgA1 ILE 2 HG23 -0.23 0.01 -0.00 -0.04 0.93 0.66 2omgA1 ILE 2 HD13 -0.49 0.01 -0.00 -0.04 0.88 0.36 2omgA1 VAL 3 H -0.09 0.08 -0.19 -0.55 8.24 7.50 2omgA1 VAL 3 HA -0.07 0.11 0.41 -0.75 4.13 3.83 2omgA1 VAL 3 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 2omgA1 VAL 3 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 2omgA1 VAL 3 HG23 -0.06 0.01 0.00 -0.04 0.95 0.86 2omgA1 GLU 4 H -0.02 0.10 -0.19 -0.55 8.60 7.95 2omgA1 GLU 4 HA -0.01 0.03 0.44 -0.75 4.29 4.00 2omgA1 GLU 4 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.07 2omgA1 GLU 4 HB3 0.01 0.24 0.08 -0.04 1.99 2.28 2omgA1 GLU 4 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2omgA1 GLU 4 HG3 0.01 0.02 -0.15 -0.04 2.34 2.17 2omgA1 GLN 5 H 0.00 0.54 -0.19 -0.55 8.47 8.27 2omgA1 GLN 5 HA 0.02 0.05 0.47 -0.75 4.36 4.15 2omgA1 GLN 5 HB2 0.07 0.01 0.04 -0.04 2.15 2.22 2omgA1 GLN 5 HB3 0.08 -0.06 -0.02 -0.04 2.02 1.98 2omgA1 GLN 5 HG2 0.08 0.25 0.00 -0.04 2.40 2.69 2omgA1 GLN 5 HG3 0.16 -0.06 -0.07 -0.04 2.39 2.38 2omgA1 GLN 5 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.86 2omgA1 GLN 5 HE22 0.03 0.05 -0.09 -0.04 7.69 7.64 2omgA1 CYS 6 H -0.04 0.37 -0.14 -0.55 8.50 8.14 2omgA1 CYS 6 HA -0.00 0.36 0.84 -0.75 4.58 5.03 2omgA1 CYS 6 HB2 -0.08 0.08 0.06 -0.04 2.97 2.98 2omgA1 CYS 6 HB3 -0.03 -0.11 0.13 -0.04 2.97 2.92 2omgA1 CYS 7 H -0.02 0.39 0.03 -0.55 8.50 8.35 2omgA1 CYS 7 HA -0.02 0.18 0.90 -0.75 4.58 4.89 2omgA1 CYS 7 HB2 -0.02 0.17 0.11 -0.04 2.97 3.19 2omgA1 CYS 7 HB3 -0.02 -0.05 0.09 -0.04 2.97 2.95 2omgA1 THR 8 H -0.01 0.13 -0.05 -0.55 8.28 7.81 2omgA1 THR 8 HA -0.00 0.17 0.93 -0.75 4.39 4.73 2omgA1 THR 8 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 2omgA1 THR 8 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 2omgA1 SER 9 H 0.00 0.17 -0.01 -0.55 8.46 8.07 2omgA1 SER 9 HA 0.01 0.15 0.86 -0.75 4.49 4.76 2omgA1 SER 9 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2omgA1 SER 9 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2omgA1 ILE 10 H 0.01 0.06 0.09 -0.55 8.25 7.86 2omgA1 ILE 10 HA 0.01 0.20 0.35 -0.75 4.18 3.99 2omgA1 ILE 10 HB 0.01 0.02 0.07 -0.04 1.89 1.94 2omgA1 ILE 10 HG12 0.01 -0.05 -0.11 -0.04 1.49 1.30 2omgA1 ILE 10 HG13 0.01 -0.02 0.07 -0.04 1.21 1.23 2omgA1 ILE 10 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.83 2omgA1 ILE 10 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2omgA1 CYS 11 H 0.01 0.20 0.21 -0.55 8.50 8.37 2omgA1 CYS 11 HA 0.03 0.12 0.88 -0.75 4.58 4.86 2omgA1 CYS 11 HB2 0.02 0.01 0.13 -0.04 2.97 3.09 2omgA1 CYS 11 HB3 0.04 -0.03 -0.06 -0.04 2.97 2.88 2omgA1 SER 12 H 0.05 0.13 0.16 -0.55 8.46 8.25 2omgA1 SER 12 HA 0.04 0.18 0.60 -0.75 4.49 4.56 2omgA1 SER 12 HB2 0.07 -0.03 0.18 -0.04 3.95 4.13 2omgA1 SER 12 HB3 0.06 0.15 0.14 -0.04 3.93 4.24 2omgA1 LEU 13 H 0.06 0.19 0.18 -0.55 8.37 8.24 2omgA1 LEU 13 HA 0.04 0.15 0.41 -0.75 4.35 4.20 2omgA1 LEU 13 HB2 0.06 -0.03 0.15 -0.04 1.64 1.78 2omgA1 LEU 13 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 2omgA1 LEU 13 HG 0.03 0.05 0.04 -0.04 1.64 1.72 2omgA1 LEU 13 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2omgA1 LEU 13 HD23 0.03 -0.01 0.08 -0.04 0.89 0.96 2omgA1 TYR 14 H 0.17 0.07 -0.12 -0.55 8.29 7.85 2omgA1 TYR 14 HA 0.01 0.12 0.34 -0.75 4.56 4.27 2omgA1 TYR 14 HB2 0.00 0.03 0.07 -0.04 3.06 3.12 2omgA1 TYR 14 HB3 0.01 -0.07 0.04 -0.04 2.98 2.92 2omgA1 TYR 14 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.04 2omgA1 TYR 14 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.78 2omgA1 GLN 15 H 0.06 -0.01 -0.30 -0.55 8.47 7.69 2omgA1 GLN 15 HA -0.21 0.10 0.50 -0.75 4.36 4.00 2omgA1 GLN 15 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 2omgA1 GLN 15 HB3 0.04 0.09 0.04 -0.04 2.02 2.15 2omgA1 GLN 15 HG2 0.01 0.08 0.03 -0.04 2.40 2.47 2omgA1 GLN 15 HG3 0.10 -0.12 0.03 -0.04 2.39 2.35 2omgA1 GLN 15 HE21 0.05 0.06 0.04 -0.04 6.97 7.08 2omgA1 GLN 15 HE22 0.07 0.00 0.02 -0.04 7.69 7.74 2omgA1 LEU 16 H 0.04 0.50 -0.23 -0.55 8.37 8.14 2omgA1 LEU 16 HA 0.19 0.03 0.32 -0.75 4.35 4.13 2omgA1 LEU 16 HB2 0.04 0.10 0.13 -0.04 1.64 1.88 2omgA1 LEU 16 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 2omgA1 LEU 16 HG 0.04 0.13 -0.07 -0.04 1.64 1.70 2omgA1 LEU 16 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2omgA1 LEU 16 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2omgA1 GLU 17 H -0.02 0.39 -0.32 -0.55 8.60 8.10 2omgA1 GLU 17 HA 0.01 -0.02 0.28 -0.75 4.29 3.79 2omgA1 GLU 17 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2omgA1 GLU 17 HB3 -0.08 0.16 0.08 -0.04 1.99 2.11 2omgA1 GLU 17 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2omgA1 GLU 17 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2omgA1 ASN 18 H -0.20 0.34 -0.52 -0.55 8.53 7.60 2omgA1 ASN 18 HA -0.27 -0.00 0.43 -0.75 4.76 4.17 2omgA1 ASN 18 HB2 -0.38 -0.06 0.14 -0.04 2.88 2.53 2omgA1 ASN 18 HB3 -0.66 0.16 0.09 -0.04 2.79 2.34 2omgA1 ASN 18 HD21 -0.54 -0.06 -0.07 -0.04 7.03 6.33 2omgA1 ASN 18 HD22 -1.86 -0.00 -0.14 -0.04 7.74 5.70 2omgA1 TYR 19 H 0.01 0.51 -0.31 -0.55 8.29 7.95 2omgA1 TYR 19 HA -0.03 0.10 0.46 -0.75 4.56 4.33 2omgA1 TYR 19 HB2 -0.03 0.07 0.09 -0.04 3.06 3.15 2omgA1 TYR 19 HB3 -0.02 -0.09 0.12 -0.04 2.98 2.95 2omgA1 TYR 19 HD2 -0.03 0.11 0.06 -0.04 7.15 7.24 2omgA1 TYR 19 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 2omgA1 CYS 20 H -0.01 0.37 -0.33 -0.55 8.50 7.99 2omgA1 CYS 20 HA 0.03 -0.05 0.51 -0.75 4.58 4.31 2omgA1 CYS 20 HB2 -0.01 0.15 0.05 -0.04 2.97 3.13 2omgA1 CYS 20 HB3 0.01 -0.04 0.05 -0.04 2.97 2.95 2omgA1 ASN 21 H 0.01 0.03 0.08 -0.55 8.53 8.10 2omgA1 ASN 21 HA -0.00 0.20 0.42 -0.75 4.76 4.61 2omgA1 ASN 21 HB2 0.00 -0.03 0.10 -0.04 2.88 2.92 2omgA1 ASN 21 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 2omgA1 ASN 21 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2omgA1 ASN 21 HD22 0.01 -0.02 0.05 -0.04 7.74 7.73