============================================================================= 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 31.265 -11.113 -24.470 -99.200 -91.000 TYR 19 0.840 22.972 -18.322 -20.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2omiC1 GLY 1 HA2 0.07 0.05 0.19 -0.51 4.01 3.80 2omiC1 GLY 1 HA3 0.07 0.01 0.21 -0.51 4.01 3.78 2omiC1 ILE 2 H -0.09 0.15 0.13 -0.55 8.25 7.90 2omiC1 ILE 2 HA -0.23 0.15 0.27 -0.75 4.18 3.63 2omiC1 ILE 2 HB -1.13 0.07 0.06 -0.04 1.89 0.84 2omiC1 ILE 2 HG12 -0.34 -0.02 -0.14 -0.04 1.49 0.95 2omiC1 ILE 2 HG13 -0.83 0.02 0.02 -0.04 1.21 0.38 2omiC1 ILE 2 HG23 -0.22 0.01 0.05 -0.04 0.93 0.73 2omiC1 ILE 2 HD13 -0.59 0.01 -0.02 -0.04 0.88 0.25 2omiC1 VAL 3 H -0.09 0.12 0.06 -0.55 8.24 7.77 2omiC1 VAL 3 HA -0.07 0.11 0.55 -0.75 4.13 3.97 2omiC1 VAL 3 HB -0.04 0.01 0.06 -0.04 2.12 2.11 2omiC1 VAL 3 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 2omiC1 VAL 3 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 2omiC1 GLU 4 H -0.02 0.16 -0.44 -0.55 8.60 7.75 2omiC1 GLU 4 HA -0.01 0.08 0.48 -0.75 4.29 4.09 2omiC1 GLU 4 HB2 0.01 0.06 -0.11 -0.04 2.09 2.01 2omiC1 GLU 4 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 2omiC1 GLU 4 HG2 0.01 0.18 -0.06 -0.04 2.34 2.43 2omiC1 GLU 4 HG3 0.01 0.00 -0.01 -0.04 2.34 2.29 2omiC1 GLN 5 H -0.01 0.22 -0.28 -0.55 8.47 7.85 2omiC1 GLN 5 HA 0.02 0.08 0.64 -0.75 4.36 4.35 2omiC1 GLN 5 HB2 0.07 0.08 0.10 -0.04 2.15 2.36 2omiC1 GLN 5 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2omiC1 GLN 5 HG2 0.05 -0.03 -0.10 -0.04 2.40 2.29 2omiC1 GLN 5 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 2omiC1 GLN 5 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 2omiC1 GLN 5 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.68 2omiC1 CYS 6 H -0.03 0.24 -0.25 -0.55 8.50 7.91 2omiC1 CYS 6 HA -0.01 0.27 0.76 -0.75 4.58 4.85 2omiC1 CYS 6 HB2 -0.08 0.13 0.05 -0.04 2.97 3.03 2omiC1 CYS 6 HB3 -0.04 -0.08 0.13 -0.04 2.97 2.94 2omiC1 CYS 7 H -0.02 0.21 -0.07 -0.55 8.50 8.07 2omiC1 CYS 7 HA -0.02 0.25 0.86 -0.75 4.58 4.92 2omiC1 CYS 7 HB2 -0.02 0.19 0.16 -0.04 2.97 3.26 2omiC1 CYS 7 HB3 -0.02 -0.04 0.17 -0.04 2.97 3.05 2omiC1 THR 8 H -0.00 0.01 -0.11 -0.55 8.28 7.63 2omiC1 THR 8 HA -0.00 0.26 0.84 -0.75 4.39 4.74 2omiC1 THR 8 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 2omiC1 THR 8 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.02 2omiC1 SER 9 H 0.00 0.08 0.01 -0.55 8.46 8.00 2omiC1 SER 9 HA 0.00 0.12 0.78 -0.75 4.49 4.64 2omiC1 SER 9 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 2omiC1 SER 9 HB3 0.01 0.05 -0.02 -0.04 3.93 3.92 2omiC1 ILE 10 H 0.01 0.09 0.07 -0.55 8.25 7.87 2omiC1 ILE 10 HA 0.00 0.12 0.42 -0.75 4.18 3.97 2omiC1 ILE 10 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 2omiC1 ILE 10 HG12 0.00 0.06 -0.03 -0.04 1.49 1.48 2omiC1 ILE 10 HG13 0.00 -0.01 0.00 -0.04 1.21 1.16 2omiC1 ILE 10 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 2omiC1 ILE 10 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2omiC1 CYS 11 H 0.01 0.23 0.22 -0.55 8.50 8.40 2omiC1 CYS 11 HA 0.03 0.06 0.78 -0.75 4.58 4.69 2omiC1 CYS 11 HB2 0.01 -0.01 0.12 -0.04 2.97 3.05 2omiC1 CYS 11 HB3 0.03 -0.02 -0.06 -0.04 2.97 2.89 2omiC1 SER 12 H 0.05 0.16 0.10 -0.55 8.46 8.22 2omiC1 SER 12 HA 0.05 0.12 0.52 -0.75 4.49 4.43 2omiC1 SER 12 HB2 0.12 -0.06 0.13 -0.04 3.95 4.10 2omiC1 SER 12 HB3 0.08 0.15 0.14 -0.04 3.93 4.26 2omiC1 LEU 13 H 0.06 0.20 0.16 -0.55 8.37 8.24 2omiC1 LEU 13 HA 0.04 0.13 0.45 -0.75 4.35 4.21 2omiC1 LEU 13 HB2 0.06 -0.04 0.16 -0.04 1.64 1.78 2omiC1 LEU 13 HB3 0.06 0.06 -0.01 -0.04 1.64 1.71 2omiC1 LEU 13 HG 0.03 0.03 0.06 -0.04 1.64 1.72 2omiC1 LEU 13 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 2omiC1 LEU 13 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2omiC1 TYR 14 H 0.18 0.03 -0.28 -0.55 8.29 7.67 2omiC1 TYR 14 HA 0.01 0.13 0.42 -0.75 4.56 4.37 2omiC1 TYR 14 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 2omiC1 TYR 14 HB3 0.01 -0.07 0.07 -0.04 2.98 2.95 2omiC1 TYR 14 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.07 2omiC1 TYR 14 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2omiC1 GLN 15 H -0.01 0.03 -0.17 -0.55 8.47 7.77 2omiC1 GLN 15 HA -0.38 0.09 0.56 -0.75 4.36 3.87 2omiC1 GLN 15 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 2omiC1 GLN 15 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.00 2omiC1 GLN 15 HG2 -0.07 0.05 0.05 -0.04 2.40 2.39 2omiC1 GLN 15 HG3 -0.05 -0.08 0.05 -0.04 2.39 2.27 2omiC1 GLN 15 HE21 0.03 0.07 0.04 -0.04 6.97 7.07 2omiC1 GLN 15 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2omiC1 LEU 16 H 0.01 0.37 -0.33 -0.55 8.37 7.87 2omiC1 LEU 16 HA 0.22 0.05 0.41 -0.75 4.35 4.27 2omiC1 LEU 16 HB2 0.04 0.11 0.09 -0.04 1.64 1.85 2omiC1 LEU 16 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.61 2omiC1 LEU 16 HG 0.03 0.07 -0.13 -0.04 1.64 1.58 2omiC1 LEU 16 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 2omiC1 LEU 16 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2omiC1 GLU 17 H -0.01 0.37 -0.24 -0.55 8.60 8.18 2omiC1 GLU 17 HA 0.02 -0.02 0.44 -0.75 4.29 3.97 2omiC1 GLU 17 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 2omiC1 GLU 17 HB3 -0.04 0.31 0.20 -0.04 1.99 2.42 2omiC1 GLU 17 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.17 2omiC1 GLU 17 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 2omiC1 ASN 18 H -0.16 0.30 -0.39 -0.55 8.53 7.73 2omiC1 ASN 18 HA -0.17 0.04 0.47 -0.75 4.76 4.34 2omiC1 ASN 18 HB2 -0.52 0.12 0.04 -0.04 2.88 2.48 2omiC1 ASN 18 HB3 -0.43 -0.05 0.05 -0.04 2.79 2.32 2omiC1 ASN 18 HD21 -0.18 -0.05 0.02 -0.04 7.03 6.78 2omiC1 ASN 18 HD22 -0.21 -0.01 0.03 -0.04 7.74 7.51 2omiC1 TYR 19 H 0.06 0.59 -0.29 -0.55 8.29 8.10 2omiC1 TYR 19 HA -0.02 0.15 0.79 -0.75 4.56 4.73 2omiC1 TYR 19 HB2 -0.02 0.08 0.08 -0.04 3.06 3.16 2omiC1 TYR 19 HB3 -0.02 -0.09 0.13 -0.04 2.98 2.97 2omiC1 TYR 19 HD2 -0.03 0.08 0.05 -0.04 7.15 7.21 2omiC1 TYR 19 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.67 2omiC1 CYS 20 H 0.02 0.39 -0.22 -0.55 8.50 8.14 2omiC1 CYS 20 HA 0.04 -0.03 0.56 -0.75 4.58 4.39 2omiC1 CYS 20 HB2 0.01 0.13 0.12 -0.04 2.97 3.19 2omiC1 CYS 20 HB3 0.02 -0.02 0.08 -0.04 2.97 3.01 2omiC1 ASN 21 H 0.02 0.04 0.08 -0.55 8.53 8.13 2omiC1 ASN 21 HA 0.01 0.19 0.56 -0.75 4.76 4.76 2omiC1 ASN 21 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2omiC1 ASN 21 HB3 0.01 -0.00 0.06 -0.04 2.79 2.81 2omiC1 ASN 21 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2omiC1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.74