============================================================================= 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 -4.045 -23.475 -1.107 -99.200 -91.000 TYR 19 0.840 -0.007 -13.832 2.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2omiA1 GLY 1 HA2 0.07 0.07 0.16 -0.51 4.01 3.79 2omiA1 GLY 1 HA3 0.03 -0.05 0.20 -0.51 4.01 3.69 2omiA1 ILE 2 H 0.02 0.17 0.10 -0.55 8.25 7.99 2omiA1 ILE 2 HA -0.01 0.11 0.37 -0.75 4.18 3.90 2omiA1 ILE 2 HB -0.61 0.06 0.11 -0.04 1.89 1.41 2omiA1 ILE 2 HG12 -0.21 -0.02 -0.04 -0.04 1.49 1.18 2omiA1 ILE 2 HG13 -0.25 0.01 0.07 -0.04 1.21 1.01 2omiA1 ILE 2 HG23 -0.18 0.00 -0.02 -0.04 0.93 0.69 2omiA1 ILE 2 HD13 -0.78 0.02 0.01 -0.04 0.88 0.08 2omiA1 VAL 3 H -0.04 0.07 -0.22 -0.55 8.24 7.50 2omiA1 VAL 3 HA -0.04 0.13 0.41 -0.75 4.13 3.88 2omiA1 VAL 3 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 2omiA1 VAL 3 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2omiA1 VAL 3 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 2omiA1 GLU 4 H -0.00 0.13 -0.10 -0.55 8.60 8.08 2omiA1 GLU 4 HA -0.00 0.04 0.31 -0.75 4.29 3.88 2omiA1 GLU 4 HB2 0.01 0.15 0.05 -0.04 2.09 2.26 2omiA1 GLU 4 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 2omiA1 GLU 4 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 2omiA1 GLU 4 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.29 2omiA1 GLN 5 H 0.01 0.46 -0.27 -0.55 8.47 8.12 2omiA1 GLN 5 HA 0.01 0.08 0.69 -0.75 4.36 4.38 2omiA1 GLN 5 HB2 0.03 0.05 0.06 -0.04 2.15 2.25 2omiA1 GLN 5 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 2omiA1 GLN 5 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 2omiA1 GLN 5 HG3 0.03 0.20 0.02 -0.04 2.39 2.60 2omiA1 GLN 5 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 2omiA1 GLN 5 HE22 0.03 0.08 -0.02 -0.04 7.69 7.74 2omiA1 CYS 6 H -0.01 0.66 0.04 -0.55 8.50 8.64 2omiA1 CYS 6 HA 0.00 0.29 0.82 -0.75 4.58 4.93 2omiA1 CYS 6 HB2 -0.04 0.07 0.10 -0.04 2.97 3.06 2omiA1 CYS 6 HB3 -0.02 -0.12 0.16 -0.04 2.97 2.95 2omiA1 CYS 7 H -0.01 0.44 -0.06 -0.55 8.50 8.32 2omiA1 CYS 7 HA -0.01 0.14 0.74 -0.75 4.58 4.70 2omiA1 CYS 7 HB2 -0.01 0.19 0.10 -0.04 2.97 3.21 2omiA1 CYS 7 HB3 -0.01 -0.05 0.02 -0.04 2.97 2.89 2omiA1 THR 8 H -0.00 0.17 -0.15 -0.55 8.28 7.75 2omiA1 THR 8 HA -0.00 0.04 0.53 -0.75 4.39 4.20 2omiA1 THR 8 HB 0.00 -0.07 0.06 -0.04 4.32 4.27 2omiA1 THR 8 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 2omiA1 SER 9 H 0.00 0.28 -0.12 -0.55 8.46 8.08 2omiA1 SER 9 HA 0.00 0.12 0.35 -0.75 4.49 4.21 2omiA1 SER 9 HB2 0.01 -0.09 0.11 -0.04 3.95 3.95 2omiA1 SER 9 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 2omiA1 ILE 10 H 0.01 0.04 0.07 -0.55 8.25 7.82 2omiA1 ILE 10 HA 0.00 0.17 0.32 -0.75 4.18 3.92 2omiA1 ILE 10 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 2omiA1 ILE 10 HG12 0.01 0.17 -0.01 -0.04 1.49 1.61 2omiA1 ILE 10 HG13 0.00 0.01 0.06 -0.04 1.21 1.25 2omiA1 ILE 10 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 2omiA1 ILE 10 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2omiA1 CYS 11 H 0.01 0.17 0.24 -0.55 8.50 8.36 2omiA1 CYS 11 HA 0.03 0.11 0.89 -0.75 4.58 4.86 2omiA1 CYS 11 HB2 0.01 0.01 0.15 -0.04 2.97 3.10 2omiA1 CYS 11 HB3 0.03 -0.01 -0.03 -0.04 2.97 2.92 2omiA1 SER 12 H 0.04 0.13 0.14 -0.55 8.46 8.22 2omiA1 SER 12 HA 0.04 0.15 0.62 -0.75 4.49 4.54 2omiA1 SER 12 HB2 0.08 -0.05 0.13 -0.04 3.95 4.07 2omiA1 SER 12 HB3 0.06 0.14 0.13 -0.04 3.93 4.22 2omiA1 LEU 13 H 0.05 0.18 0.15 -0.55 8.37 8.21 2omiA1 LEU 13 HA 0.05 0.13 0.51 -0.75 4.35 4.28 2omiA1 LEU 13 HB2 0.04 0.07 0.15 -0.04 1.64 1.87 2omiA1 LEU 13 HB3 0.07 -0.06 0.16 -0.04 1.64 1.77 2omiA1 LEU 13 HG 0.08 0.00 -0.34 -0.04 1.64 1.34 2omiA1 LEU 13 HD13 0.04 0.01 0.04 -0.04 0.93 0.97 2omiA1 LEU 13 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 2omiA1 TYR 14 H 0.18 0.10 -0.09 -0.55 8.29 7.94 2omiA1 TYR 14 HA 0.01 0.09 0.38 -0.75 4.56 4.29 2omiA1 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2omiA1 TYR 14 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 2omiA1 TYR 14 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.04 2omiA1 TYR 14 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 2omiA1 GLN 15 H 0.08 0.01 -0.29 -0.55 8.47 7.73 2omiA1 GLN 15 HA -0.16 0.10 0.65 -0.75 4.36 4.19 2omiA1 GLN 15 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 2omiA1 GLN 15 HB3 0.04 0.06 -0.05 -0.04 2.02 2.03 2omiA1 GLN 15 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 2omiA1 GLN 15 HG3 0.08 -0.08 0.02 -0.04 2.39 2.37 2omiA1 GLN 15 HE21 0.03 0.09 0.00 -0.04 6.97 7.06 2omiA1 GLN 15 HE22 0.04 0.01 0.00 -0.04 7.69 7.69 2omiA1 LEU 16 H 0.04 0.45 -0.14 -0.55 8.37 8.18 2omiA1 LEU 16 HA 0.13 0.04 0.61 -0.75 4.35 4.38 2omiA1 LEU 16 HB2 0.04 0.14 0.17 -0.04 1.64 1.95 2omiA1 LEU 16 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.59 2omiA1 LEU 16 HG 0.03 0.13 -0.04 -0.04 1.64 1.72 2omiA1 LEU 16 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 2omiA1 LEU 16 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 2omiA1 GLU 17 H 0.01 0.50 -0.05 -0.55 8.60 8.51 2omiA1 GLU 17 HA 0.02 -0.02 0.43 -0.75 4.29 3.96 2omiA1 GLU 17 HB2 -0.02 0.09 0.17 -0.04 2.09 2.29 2omiA1 GLU 17 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 2omiA1 GLU 17 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2omiA1 GLU 17 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 2omiA1 ASN 18 H -0.18 0.30 -0.40 -0.55 8.53 7.70 2omiA1 ASN 18 HA -0.24 -0.01 0.43 -0.75 4.76 4.19 2omiA1 ASN 18 HB2 -0.29 -0.03 0.14 -0.04 2.88 2.67 2omiA1 ASN 18 HB3 -0.39 0.12 0.01 -0.04 2.79 2.48 2omiA1 ASN 18 HD21 -0.52 -0.06 -0.04 -0.04 7.03 6.36 2omiA1 ASN 18 HD22 -1.41 0.00 -0.10 -0.04 7.74 6.18 2omiA1 TYR 19 H 0.08 0.49 -0.42 -0.55 8.29 7.89 2omiA1 TYR 19 HA -0.03 0.10 0.60 -0.75 4.56 4.48 2omiA1 TYR 19 HB2 -0.03 0.12 0.10 -0.04 3.06 3.21 2omiA1 TYR 19 HB3 -0.02 -0.09 0.11 -0.04 2.98 2.94 2omiA1 TYR 19 HD2 -0.03 0.10 0.06 -0.04 7.15 7.24 2omiA1 TYR 19 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2omiA1 CYS 20 H 0.02 0.39 -0.07 -0.55 8.50 8.29 2omiA1 CYS 20 HA 0.04 -0.04 0.49 -0.75 4.58 4.31 2omiA1 CYS 20 HB2 0.00 0.10 0.06 -0.04 2.97 3.10 2omiA1 CYS 20 HB3 0.01 -0.06 0.08 -0.04 2.97 2.97 2omiA1 ASN 21 H 0.01 0.01 0.08 -0.55 8.53 8.09 2omiA1 ASN 21 HA -0.00 0.29 0.66 -0.75 4.76 4.96 2omiA1 ASN 21 HB2 0.01 0.02 0.05 -0.04 2.88 2.92 2omiA1 ASN 21 HB3 0.01 -0.03 0.09 -0.04 2.79 2.81 2omiA1 ASN 21 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 2omiA1 ASN 21 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70