============================================================================= 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 -23.079 9.005 32.661 -99.200 -91.000 TYR 19 0.840 -13.943 9.788 38.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2om0S1 GLY 1 HA2 0.09 0.07 0.15 -0.51 4.01 3.81 2om0S1 GLY 1 HA3 0.01 -0.05 0.21 -0.51 4.01 3.68 2om0S1 ILE 2 H -0.13 0.18 0.11 -0.55 8.25 7.86 2om0S1 ILE 2 HA -0.15 0.12 0.37 -0.75 4.18 3.77 2om0S1 ILE 2 HB -1.39 0.07 0.11 -0.04 1.89 0.64 2om0S1 ILE 2 HG12 -0.27 -0.02 -0.10 -0.04 1.49 1.06 2om0S1 ILE 2 HG13 -0.52 0.01 0.06 -0.04 1.21 0.72 2om0S1 ILE 2 HG23 -0.27 0.01 0.00 -0.04 0.93 0.64 2om0S1 ILE 2 HD13 -0.53 0.02 -0.00 -0.04 0.88 0.33 2om0S1 VAL 3 H -0.08 0.09 -0.18 -0.55 8.24 7.52 2om0S1 VAL 3 HA -0.06 0.11 0.40 -0.75 4.13 3.83 2om0S1 VAL 3 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 2om0S1 VAL 3 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2om0S1 VAL 3 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 2om0S1 GLU 4 H -0.01 0.12 -0.19 -0.55 8.60 7.97 2om0S1 GLU 4 HA -0.00 0.04 0.38 -0.75 4.29 3.96 2om0S1 GLU 4 HB2 0.01 0.22 0.10 -0.04 2.09 2.38 2om0S1 GLU 4 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 2om0S1 GLU 4 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2om0S1 GLU 4 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2om0S1 GLN 5 H 0.01 0.48 -0.24 -0.55 8.47 8.18 2om0S1 GLN 5 HA 0.03 0.05 0.36 -0.75 4.36 4.04 2om0S1 GLN 5 HB2 0.08 0.05 0.05 -0.04 2.15 2.30 2om0S1 GLN 5 HB3 0.09 -0.01 0.08 -0.04 2.02 2.14 2om0S1 GLN 5 HG2 0.07 0.01 -0.18 -0.04 2.40 2.25 2om0S1 GLN 5 HG3 0.06 -0.03 0.01 -0.04 2.39 2.40 2om0S1 GLN 5 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 2om0S1 GLN 5 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.67 2om0S1 CYS 6 H -0.01 0.50 -0.10 -0.55 8.50 8.34 2om0S1 CYS 6 HA 0.02 0.33 0.72 -0.75 4.58 4.90 2om0S1 CYS 6 HB2 -0.04 0.11 0.09 -0.04 2.97 3.08 2om0S1 CYS 6 HB3 -0.00 -0.10 0.14 -0.04 2.97 2.97 2om0S1 CYS 7 H -0.01 0.44 0.02 -0.55 8.50 8.40 2om0S1 CYS 7 HA -0.01 0.14 0.82 -0.75 4.58 4.78 2om0S1 CYS 7 HB2 -0.01 0.17 0.09 -0.04 2.97 3.17 2om0S1 CYS 7 HB3 -0.01 -0.05 0.09 -0.04 2.97 2.96 2om0S1 THR 8 H 0.00 0.17 -0.18 -0.55 8.28 7.72 2om0S1 THR 8 HA 0.00 0.06 0.67 -0.75 4.39 4.37 2om0S1 THR 8 HB 0.01 0.10 0.10 -0.04 4.32 4.49 2om0S1 THR 8 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 2om0S1 SER 9 H 0.01 0.35 -0.05 -0.55 8.46 8.23 2om0S1 SER 9 HA 0.01 0.10 0.70 -0.75 4.49 4.55 2om0S1 SER 9 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 2om0S1 SER 9 HB3 0.02 0.05 -0.05 -0.04 3.93 3.91 2om0S1 ILE 10 H 0.01 0.07 0.09 -0.55 8.25 7.87 2om0S1 ILE 10 HA 0.01 0.14 0.46 -0.75 4.18 4.03 2om0S1 ILE 10 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 2om0S1 ILE 10 HG12 0.01 0.04 0.02 -0.04 1.49 1.51 2om0S1 ILE 10 HG13 0.01 -0.02 0.04 -0.04 1.21 1.20 2om0S1 ILE 10 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2om0S1 ILE 10 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2om0S1 CYS 11 H 0.02 0.17 0.23 -0.55 8.50 8.38 2om0S1 CYS 11 HA 0.04 0.10 0.76 -0.75 4.58 4.73 2om0S1 CYS 11 HB2 0.04 0.01 0.16 -0.04 2.97 3.14 2om0S1 CYS 11 HB3 0.07 -0.01 -0.03 -0.04 2.97 2.95 2om0S1 SER 12 H 0.06 0.11 0.16 -0.55 8.46 8.24 2om0S1 SER 12 HA 0.04 0.16 0.55 -0.75 4.49 4.49 2om0S1 SER 12 HB2 0.07 -0.02 0.17 -0.04 3.95 4.13 2om0S1 SER 12 HB3 0.06 0.14 0.15 -0.04 3.93 4.24 2om0S1 LEU 13 H 0.06 0.18 0.17 -0.55 8.37 8.23 2om0S1 LEU 13 HA 0.04 0.15 0.50 -0.75 4.35 4.29 2om0S1 LEU 13 HB2 0.06 -0.03 0.13 -0.04 1.64 1.76 2om0S1 LEU 13 HB3 0.04 0.06 0.05 -0.04 1.64 1.75 2om0S1 LEU 13 HG 0.03 -0.02 0.10 -0.04 1.64 1.72 2om0S1 LEU 13 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2om0S1 LEU 13 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 2om0S1 TYR 14 H 0.17 0.06 -0.11 -0.55 8.29 7.85 2om0S1 TYR 14 HA 0.00 0.12 0.40 -0.75 4.56 4.33 2om0S1 TYR 14 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 2om0S1 TYR 14 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 2om0S1 TYR 14 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 2om0S1 TYR 14 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 2om0S1 GLN 15 H 0.13 -0.01 -0.22 -0.55 8.47 7.82 2om0S1 GLN 15 HA -0.06 0.09 0.52 -0.75 4.36 4.16 2om0S1 GLN 15 HB2 0.07 0.05 0.10 -0.04 2.15 2.33 2om0S1 GLN 15 HB3 0.07 0.07 -0.02 -0.04 2.02 2.10 2om0S1 GLN 15 HG2 0.08 0.07 0.04 -0.04 2.40 2.55 2om0S1 GLN 15 HG3 0.12 -0.10 0.07 -0.04 2.39 2.44 2om0S1 GLN 15 HE21 0.05 0.09 0.01 -0.04 6.97 7.08 2om0S1 GLN 15 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 2om0S1 LEU 16 H 0.05 0.54 -0.20 -0.55 8.37 8.22 2om0S1 LEU 16 HA 0.23 0.01 0.43 -0.75 4.35 4.26 2om0S1 LEU 16 HB2 0.04 0.14 0.12 -0.04 1.64 1.90 2om0S1 LEU 16 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 2om0S1 LEU 16 HG 0.06 0.17 -0.06 -0.04 1.64 1.77 2om0S1 LEU 16 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2om0S1 LEU 16 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 2om0S1 GLU 17 H -0.08 0.33 -0.33 -0.55 8.60 7.98 2om0S1 GLU 17 HA -0.04 -0.01 0.33 -0.75 4.29 3.82 2om0S1 GLU 17 HB2 -0.27 0.15 0.16 -0.04 2.09 2.09 2om0S1 GLU 17 HB3 -0.16 -0.02 0.01 -0.04 1.99 1.79 2om0S1 GLU 17 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 2om0S1 GLU 17 HG3 -0.02 0.13 0.02 -0.04 2.34 2.42 2om0S1 ASN 18 H -0.27 0.40 -0.43 -0.55 8.53 7.68 2om0S1 ASN 18 HA -0.29 0.00 0.46 -0.75 4.76 4.18 2om0S1 ASN 18 HB2 -0.38 0.02 0.17 -0.04 2.88 2.64 2om0S1 ASN 18 HB3 -0.94 0.03 0.07 -0.04 2.79 1.91 2om0S1 ASN 18 HD21 -0.24 -0.04 -0.01 -0.04 7.03 6.70 2om0S1 ASN 18 HD22 -0.41 0.01 -0.00 -0.04 7.74 7.30 2om0S1 TYR 19 H -0.11 0.44 -0.31 -0.55 8.29 7.77 2om0S1 TYR 19 HA -0.03 0.13 0.59 -0.75 4.56 4.49 2om0S1 TYR 19 HB2 -0.03 0.08 0.06 -0.04 3.06 3.13 2om0S1 TYR 19 HB3 -0.02 -0.08 0.13 -0.04 2.98 2.96 2om0S1 TYR 19 HD2 -0.03 0.09 0.06 -0.04 7.15 7.23 2om0S1 TYR 19 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 2om0S1 CYS 20 H -0.02 0.35 -0.29 -0.55 8.50 7.99 2om0S1 CYS 20 HA 0.02 -0.04 0.57 -0.75 4.58 4.38 2om0S1 CYS 20 HB2 -0.03 0.14 0.05 -0.04 2.97 3.09 2om0S1 CYS 20 HB3 -0.01 -0.03 0.06 -0.04 2.97 2.95 2om0S1 ASN 21 H 0.01 0.03 0.05 -0.55 8.53 8.08 2om0S1 ASN 21 HA 0.00 0.19 0.37 -0.75 4.76 4.57 2om0S1 ASN 21 HB2 0.00 -0.02 0.10 -0.04 2.88 2.91 2om0S1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.84 2om0S1 ASN 21 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2om0S1 ASN 21 HD22 0.01 0.08 -0.08 -0.04 7.74 7.71