============================================================================= 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 2.777 -0.182 9.098 -99.200 -91.000 TYR 19 0.840 -1.764 -4.406 -0.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xglA8 GLY 1 HA2 0.06 -0.02 0.16 -0.51 4.01 3.70 1xglA8 GLY 1 HA3 0.05 -0.11 0.21 -0.51 4.01 3.65 1xglA8 ILE 2 H 0.06 0.02 0.06 -0.55 8.25 7.83 1xglA8 ILE 2 HA 0.05 -0.06 0.29 -0.75 4.18 3.70 1xglA8 ILE 2 HB 0.08 0.21 0.01 -0.04 1.89 2.14 1xglA8 ILE 2 HG12 0.19 0.14 -0.51 -0.04 1.49 1.28 1xglA8 ILE 2 HG13 0.26 0.02 -0.13 -0.04 1.21 1.32 1xglA8 ILE 2 HG23 0.06 -0.09 0.05 -0.04 0.93 0.91 1xglA8 ILE 2 HD13 0.07 -0.03 0.00 -0.04 0.88 0.89 1xglA8 VAL 3 H 0.02 -0.08 0.11 -0.55 8.24 7.73 1xglA8 VAL 3 HA 0.00 -0.04 0.31 -0.75 4.13 3.65 1xglA8 VAL 3 HB -0.01 -0.12 0.16 -0.04 2.12 2.11 1xglA8 VAL 3 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 1xglA8 VAL 3 HG23 0.00 0.09 -0.19 -0.04 0.95 0.82 1xglA8 GLU 4 H 0.00 0.03 0.14 -0.55 8.60 8.23 1xglA8 GLU 4 HA 0.00 -0.07 0.38 -0.75 4.29 3.85 1xglA8 GLU 4 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.97 1xglA8 GLU 4 HB3 0.01 0.26 -0.03 -0.04 1.99 2.19 1xglA8 GLU 4 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1xglA8 GLU 4 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1xglA8 GLN 5 H 0.00 0.03 -0.01 -0.55 8.47 7.95 1xglA8 GLN 5 HA 0.00 -0.00 0.25 -0.75 4.36 3.86 1xglA8 GLN 5 HB2 0.01 0.22 0.42 -0.04 2.15 2.76 1xglA8 GLN 5 HB3 0.01 -0.01 -0.15 -0.04 2.02 1.82 1xglA8 GLN 5 HG2 0.01 0.06 0.04 -0.04 2.40 2.46 1xglA8 GLN 5 HG3 0.01 0.10 -0.02 -0.04 2.39 2.44 1xglA8 GLN 5 HE21 0.00 0.05 0.03 -0.04 6.97 7.01 1xglA8 GLN 5 HE22 0.00 -0.03 0.02 -0.04 7.69 7.65 1xglA8 CYS 6 H 0.00 0.22 0.08 -0.55 8.50 8.25 1xglA8 CYS 6 HA 0.00 0.09 0.85 -0.75 4.58 4.77 1xglA8 CYS 6 HB2 0.00 0.07 0.02 -0.04 2.97 3.01 1xglA8 CYS 6 HB3 0.00 0.01 0.02 -0.04 2.97 2.97 1xglA8 CYS 7 H 0.01 0.17 0.13 -0.55 8.50 8.26 1xglA8 CYS 7 HA 0.01 -0.03 0.30 -0.75 4.58 4.11 1xglA8 CYS 7 HB2 0.01 -0.04 -0.21 -0.04 2.97 2.69 1xglA8 CYS 7 HB3 0.01 0.14 0.04 -0.04 2.97 3.11 1xglA8 THR 8 H 0.01 0.02 -0.53 -0.55 8.28 7.24 1xglA8 THR 8 HA 0.01 0.13 0.04 -0.75 4.39 3.81 1xglA8 THR 8 HB 0.02 0.11 -0.11 -0.04 4.32 4.30 1xglA8 THR 8 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.07 1xglA8 SER 9 H 0.02 -0.25 -0.23 -0.55 8.46 7.45 1xglA8 SER 9 HA 0.01 0.24 0.81 -0.75 4.49 4.80 1xglA8 SER 9 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1xglA8 SER 9 HB3 0.01 0.12 -0.11 -0.04 3.93 3.91 1xglA8 ILE 10 H 0.02 -0.07 0.15 -0.55 8.25 7.81 1xglA8 ILE 10 HA 0.01 0.29 0.72 -0.75 4.18 4.44 1xglA8 ILE 10 HB 0.02 -0.09 -0.01 -0.04 1.89 1.76 1xglA8 ILE 10 HG12 0.01 0.21 -0.31 -0.04 1.49 1.35 1xglA8 ILE 10 HG13 0.01 -0.12 -0.26 -0.04 1.21 0.81 1xglA8 ILE 10 HG23 0.01 0.02 0.07 -0.04 0.93 0.99 1xglA8 ILE 10 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 1xglA8 CYS 11 H 0.02 -0.12 -0.02 -0.55 8.50 7.83 1xglA8 CYS 11 HA 0.03 -0.03 0.29 -0.75 4.58 4.11 1xglA8 CYS 11 HB2 0.01 0.06 0.18 -0.04 2.97 3.19 1xglA8 CYS 11 HB3 0.01 -0.12 0.09 -0.04 2.97 2.92 1xglA8 SER 12 H 0.04 0.02 -0.15 -0.55 8.46 7.83 1xglA8 SER 12 HA 0.04 0.21 0.90 -0.75 4.49 4.88 1xglA8 SER 12 HB2 0.06 -0.03 0.05 -0.04 3.95 3.98 1xglA8 SER 12 HB3 0.04 0.28 -0.07 -0.04 3.93 4.13 1xglA8 LEU 13 H 0.04 0.27 0.15 -0.55 8.37 8.29 1xglA8 LEU 13 HA 0.03 0.08 0.37 -0.75 4.35 4.08 1xglA8 LEU 13 HB2 -0.01 0.06 -0.03 -0.04 1.64 1.62 1xglA8 LEU 13 HB3 0.01 0.08 0.13 -0.04 1.64 1.82 1xglA8 LEU 13 HG 0.04 -0.03 0.15 -0.04 1.64 1.76 1xglA8 LEU 13 HD13 0.06 -0.04 -0.01 -0.04 0.93 0.90 1xglA8 LEU 13 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 1xglA8 TYR 14 H 0.15 0.14 -0.25 -0.55 8.29 7.78 1xglA8 TYR 14 HA 0.02 0.10 0.41 -0.75 4.56 4.33 1xglA8 TYR 14 HB2 0.01 -0.01 0.07 -0.04 3.06 3.09 1xglA8 TYR 14 HB3 0.01 0.06 -0.07 -0.04 2.98 2.94 1xglA8 TYR 14 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 1xglA8 TYR 14 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 1xglA8 GLN 15 H 0.14 0.35 -0.24 -0.55 8.47 8.18 1xglA8 GLN 15 HA 0.12 0.12 0.43 -0.75 4.36 4.28 1xglA8 GLN 15 HB2 0.08 -0.07 0.11 -0.04 2.15 2.23 1xglA8 GLN 15 HB3 0.09 0.11 0.11 -0.04 2.02 2.28 1xglA8 GLN 15 HG2 0.15 0.07 -0.10 -0.04 2.40 2.49 1xglA8 GLN 15 HG3 0.09 0.04 0.03 -0.04 2.39 2.51 1xglA8 GLN 15 HE21 0.05 0.10 0.00 -0.04 6.97 7.08 1xglA8 GLN 15 HE22 0.04 -0.16 0.00 -0.04 7.69 7.53 1xglA8 LEU 16 H 0.10 0.23 -0.27 -0.55 8.37 7.88 1xglA8 LEU 16 HA 0.24 0.14 0.50 -0.75 4.35 4.48 1xglA8 LEU 16 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 1xglA8 LEU 16 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1xglA8 LEU 16 HG 0.05 -0.06 -0.08 -0.04 1.64 1.52 1xglA8 LEU 16 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1xglA8 LEU 16 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1xglA8 GLU 17 H 0.05 0.28 -0.31 -0.55 8.60 8.08 1xglA8 GLU 17 HA -0.01 0.05 0.48 -0.75 4.29 4.06 1xglA8 GLU 17 HB2 -0.23 0.11 0.20 -0.04 2.09 2.13 1xglA8 GLU 17 HB3 -0.26 -0.04 0.10 -0.04 1.99 1.75 1xglA8 GLU 17 HG2 -0.13 -0.00 0.01 -0.04 2.34 2.17 1xglA8 GLU 17 HG3 -0.09 0.08 -0.03 -0.04 2.34 2.26 1xglA8 ASN 18 H 0.08 0.25 -0.74 -0.55 8.53 7.57 1xglA8 ASN 18 HA -0.06 0.04 0.40 -0.75 4.76 4.38 1xglA8 ASN 18 HB2 -0.05 -0.06 0.12 -0.04 2.88 2.85 1xglA8 ASN 18 HB3 -0.34 0.17 0.05 -0.04 2.79 2.63 1xglA8 ASN 18 HD21 -0.22 -0.01 -0.01 -0.04 7.03 6.75 1xglA8 ASN 18 HD22 -0.24 0.01 -0.01 -0.04 7.74 7.45 1xglA8 TYR 19 H 0.13 0.23 -0.62 -0.55 8.29 7.48 1xglA8 TYR 19 HA 0.01 0.17 0.66 -0.75 4.56 4.64 1xglA8 TYR 19 HB2 -0.00 0.12 0.06 -0.04 3.06 3.20 1xglA8 TYR 19 HB3 0.00 -0.04 0.08 -0.04 2.98 2.98 1xglA8 TYR 19 HD2 0.01 0.03 0.03 -0.04 7.15 7.17 1xglA8 TYR 19 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1xglA8 CYS 20 H 0.04 0.14 -0.29 -0.55 8.50 7.85 1xglA8 CYS 20 HA 0.03 0.13 0.75 -0.75 4.58 4.74 1xglA8 CYS 20 HB2 -0.00 -0.03 0.15 -0.04 2.97 3.05 1xglA8 CYS 20 HB3 -0.01 -0.03 -0.02 -0.04 2.97 2.87 1xglA8 ASN 21 H -0.02 0.47 0.04 -0.55 8.53 8.48 1xglA8 ASN 21 HA -0.01 0.22 0.66 -0.75 4.76 4.88 1xglA8 ASN 21 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.87 1xglA8 ASN 21 HB3 -0.02 -0.02 -0.09 -0.04 2.79 2.62 1xglA8 ASN 21 HD21 -0.09 -0.04 -0.01 -0.04 7.03 6.85 1xglA8 ASN 21 HD22 -0.13 -0.05 -0.02 -0.04 7.74 7.51