============================================================================= 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 7.587 1.044 7.026 -99.200 -91.000 TYR 19 0.840 -1.394 -2.679 0.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xglA7 GLY 1 HA2 -0.28 -0.01 0.17 -0.51 4.01 3.39 1xglA7 GLY 1 HA3 -0.15 -0.03 0.23 -0.51 4.01 3.55 1xglA7 ILE 2 H -0.50 0.18 0.13 -0.55 8.25 7.52 1xglA7 ILE 2 HA -0.10 0.16 0.80 -0.75 4.18 4.28 1xglA7 ILE 2 HB -0.05 0.00 0.12 -0.04 1.89 1.91 1xglA7 ILE 2 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 1xglA7 ILE 2 HG13 -0.27 0.00 -0.01 -0.04 1.21 0.90 1xglA7 ILE 2 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 1xglA7 ILE 2 HD13 -0.01 -0.02 -0.32 -0.04 0.88 0.48 1xglA7 VAL 3 H -0.05 0.21 0.14 -0.55 8.24 7.99 1xglA7 VAL 3 HA -0.05 0.16 0.75 -0.75 4.13 4.24 1xglA7 VAL 3 HB -0.03 -0.07 0.11 -0.04 2.12 2.08 1xglA7 VAL 3 HG13 -0.05 0.02 -0.25 -0.04 0.97 0.65 1xglA7 VAL 3 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.84 1xglA7 GLU 4 H -0.02 0.13 0.10 -0.55 8.60 8.27 1xglA7 GLU 4 HA -0.00 -0.08 0.37 -0.75 4.29 3.82 1xglA7 GLU 4 HB2 -0.01 0.01 0.15 -0.04 2.09 2.19 1xglA7 GLU 4 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1xglA7 GLU 4 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 1xglA7 GLU 4 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1xglA7 GLN 5 H 0.00 0.01 -0.05 -0.55 8.47 7.90 1xglA7 GLN 5 HA 0.00 0.17 0.63 -0.75 4.36 4.42 1xglA7 GLN 5 HB2 -0.00 0.36 -0.21 -0.04 2.15 2.25 1xglA7 GLN 5 HB3 0.01 -0.11 0.05 -0.04 2.02 1.93 1xglA7 GLN 5 HG2 0.01 -0.06 0.12 -0.04 2.40 2.43 1xglA7 GLN 5 HG3 0.01 0.04 0.12 -0.04 2.39 2.52 1xglA7 GLN 5 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 1xglA7 GLN 5 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 1xglA7 CYS 6 H 0.01 0.10 -0.01 -0.55 8.50 8.06 1xglA7 CYS 6 HA 0.01 -0.06 0.36 -0.75 4.58 4.14 1xglA7 CYS 6 HB2 0.01 0.04 0.01 -0.04 2.97 2.98 1xglA7 CYS 6 HB3 0.01 0.08 0.00 -0.04 2.97 3.02 1xglA7 CYS 7 H 0.02 0.05 0.03 -0.55 8.50 8.06 1xglA7 CYS 7 HA 0.02 -0.05 0.27 -0.75 4.58 4.07 1xglA7 CYS 7 HB2 0.02 -0.01 0.02 -0.04 2.97 2.96 1xglA7 CYS 7 HB3 0.01 0.11 -0.20 -0.04 2.97 2.85 1xglA7 THR 8 H 0.02 0.17 -0.43 -0.55 8.28 7.49 1xglA7 THR 8 HA 0.02 0.13 0.35 -0.75 4.39 4.13 1xglA7 THR 8 HB 0.03 0.03 0.00 -0.04 4.32 4.34 1xglA7 THR 8 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1xglA7 SER 9 H 0.02 -0.17 -0.11 -0.55 8.46 7.65 1xglA7 SER 9 HA 0.01 0.27 0.98 -0.75 4.49 5.00 1xglA7 SER 9 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 1xglA7 SER 9 HB3 0.01 0.07 -0.07 -0.04 3.93 3.91 1xglA7 ILE 10 H 0.02 -0.02 0.15 -0.55 8.25 7.84 1xglA7 ILE 10 HA 0.01 0.28 0.77 -0.75 4.18 4.49 1xglA7 ILE 10 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1xglA7 ILE 10 HG12 0.01 -0.08 -0.28 -0.04 1.49 1.10 1xglA7 ILE 10 HG13 0.00 0.01 -0.04 -0.04 1.21 1.13 1xglA7 ILE 10 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1xglA7 ILE 10 HD13 0.00 0.08 -0.03 -0.04 0.88 0.89 1xglA7 CYS 11 H 0.02 -0.05 -0.03 -0.55 8.50 7.89 1xglA7 CYS 11 HA 0.03 0.01 0.28 -0.75 4.58 4.15 1xglA7 CYS 11 HB2 0.03 0.01 0.10 -0.04 2.97 3.07 1xglA7 CYS 11 HB3 0.03 -0.12 0.05 -0.04 2.97 2.89 1xglA7 SER 12 H 0.03 -0.02 -0.11 -0.55 8.46 7.81 1xglA7 SER 12 HA 0.03 0.23 0.83 -0.75 4.49 4.82 1xglA7 SER 12 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 1xglA7 SER 12 HB3 0.02 0.28 0.06 -0.04 3.93 4.25 1xglA7 LEU 13 H 0.04 0.22 0.17 -0.55 8.37 8.25 1xglA7 LEU 13 HA 0.03 0.18 0.58 -0.75 4.35 4.38 1xglA7 LEU 13 HB2 0.04 0.02 0.09 -0.04 1.64 1.74 1xglA7 LEU 13 HB3 0.02 0.06 0.06 -0.04 1.64 1.74 1xglA7 LEU 13 HG 0.03 -0.01 0.07 -0.04 1.64 1.69 1xglA7 LEU 13 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1xglA7 LEU 13 HD23 0.02 0.02 -0.13 -0.04 0.89 0.76 1xglA7 TYR 14 H 0.13 0.10 -0.02 -0.55 8.29 7.95 1xglA7 TYR 14 HA -0.02 0.15 0.43 -0.75 4.56 4.37 1xglA7 TYR 14 HB2 -0.01 0.02 0.10 -0.04 3.06 3.12 1xglA7 TYR 14 HB3 -0.02 0.01 0.01 -0.04 2.98 2.94 1xglA7 TYR 14 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.95 1xglA7 TYR 14 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 1xglA7 GLN 15 H 0.09 0.03 -0.44 -0.55 8.47 7.60 1xglA7 GLN 15 HA 0.02 0.12 0.36 -0.75 4.36 4.11 1xglA7 GLN 15 HB2 0.03 -0.03 0.01 -0.04 2.15 2.11 1xglA7 GLN 15 HB3 0.00 0.07 -0.07 -0.04 2.02 1.99 1xglA7 GLN 15 HG2 -0.09 0.05 0.01 -0.04 2.40 2.33 1xglA7 GLN 15 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1xglA7 GLN 15 HE21 0.02 -0.05 -0.10 -0.04 6.97 6.79 1xglA7 GLN 15 HE22 0.01 -0.30 0.05 -0.04 7.69 7.41 1xglA7 LEU 16 H -0.02 0.19 -0.53 -0.55 8.37 7.47 1xglA7 LEU 16 HA -0.08 0.10 0.50 -0.75 4.35 4.11 1xglA7 LEU 16 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 1xglA7 LEU 16 HB3 0.12 0.01 0.06 -0.04 1.64 1.79 1xglA7 LEU 16 HG 0.04 0.16 0.08 -0.04 1.64 1.88 1xglA7 LEU 16 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1xglA7 LEU 16 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1xglA7 GLU 17 H -0.14 0.28 -0.35 -0.55 8.60 7.85 1xglA7 GLU 17 HA -0.09 0.07 0.35 -0.75 4.29 3.88 1xglA7 GLU 17 HB2 -0.45 0.16 0.06 -0.04 2.09 1.82 1xglA7 GLU 17 HB3 -0.25 -0.03 0.08 -0.04 1.99 1.75 1xglA7 GLU 17 HG2 -0.13 -0.01 0.02 -0.04 2.34 2.17 1xglA7 GLU 17 HG3 -0.20 0.15 0.15 -0.04 2.34 2.41 1xglA7 ASN 18 H -0.25 0.22 -0.91 -0.55 8.53 7.05 1xglA7 ASN 18 HA -0.14 0.00 0.34 -0.75 4.76 4.20 1xglA7 ASN 18 HB2 -0.19 -0.07 0.10 -0.04 2.88 2.67 1xglA7 ASN 18 HB3 -0.20 0.00 0.13 -0.04 2.79 2.67 1xglA7 ASN 18 HD21 -0.63 -0.05 -0.03 -0.04 7.03 6.27 1xglA7 ASN 18 HD22 -0.25 -0.09 -0.00 -0.04 7.74 7.35 1xglA7 TYR 19 H -0.22 0.41 -0.63 -0.55 8.29 7.30 1xglA7 TYR 19 HA -0.01 0.10 0.61 -0.75 4.56 4.50 1xglA7 TYR 19 HB2 -0.02 0.03 0.12 -0.04 3.06 3.14 1xglA7 TYR 19 HB3 -0.01 0.02 0.21 -0.04 2.98 3.15 1xglA7 TYR 19 HD2 -0.01 0.04 0.05 -0.04 7.15 7.19 1xglA7 TYR 19 HE2 -0.00 -0.08 -0.01 -0.04 6.85 6.71 1xglA7 CYS 20 H -0.02 0.29 -0.70 -0.55 8.50 7.52 1xglA7 CYS 20 HA 0.02 0.18 0.81 -0.75 4.58 4.84 1xglA7 CYS 20 HB2 -0.02 0.01 0.04 -0.04 2.97 2.95 1xglA7 CYS 20 HB3 -0.04 0.00 0.07 -0.04 2.97 2.96 1xglA7 ASN 21 H 0.03 0.14 -0.36 -0.55 8.53 7.78 1xglA7 ASN 21 HA 0.01 0.06 0.14 -0.75 4.76 4.21 1xglA7 ASN 21 HB2 0.03 0.05 -0.04 -0.04 2.88 2.88 1xglA7 ASN 21 HB3 0.02 0.03 -0.09 -0.04 2.79 2.70 1xglA7 ASN 21 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1xglA7 ASN 21 HD22 0.02 -0.03 0.01 -0.04 7.74 7.71