============================================================================= 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 4.709 1.720 7.294 -99.200 -91.000 TYR 19 0.840 -1.721 -3.149 -1.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xglA5 GLY 1 HA2 -0.12 -0.01 0.16 -0.51 4.01 3.53 1xglA5 GLY 1 HA3 -0.09 -0.04 0.17 -0.51 4.01 3.54 1xglA5 ILE 2 H -0.24 0.09 0.10 -0.55 8.25 7.65 1xglA5 ILE 2 HA -0.06 0.19 0.85 -0.75 4.18 4.40 1xglA5 ILE 2 HB -0.08 0.03 0.06 -0.04 1.89 1.87 1xglA5 ILE 2 HG12 -0.05 -0.00 -0.03 -0.04 1.49 1.36 1xglA5 ILE 2 HG13 -0.01 0.16 -0.17 -0.04 1.21 1.15 1xglA5 ILE 2 HG23 -0.33 0.01 -0.09 -0.04 0.93 0.48 1xglA5 ILE 2 HD13 0.01 -0.05 0.07 -0.04 0.88 0.86 1xglA5 VAL 3 H -0.02 0.14 0.15 -0.55 8.24 7.96 1xglA5 VAL 3 HA 0.03 0.17 0.78 -0.75 4.13 4.35 1xglA5 VAL 3 HB 0.02 -0.11 0.09 -0.04 2.12 2.07 1xglA5 VAL 3 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1xglA5 VAL 3 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1xglA5 GLU 4 H 0.04 0.16 0.04 -0.55 8.60 8.30 1xglA5 GLU 4 HA 0.04 -0.07 0.41 -0.75 4.29 3.91 1xglA5 GLU 4 HB2 0.06 0.04 0.35 -0.04 2.09 2.50 1xglA5 GLU 4 HB3 0.11 0.13 -0.02 -0.04 1.99 2.17 1xglA5 GLU 4 HG2 0.06 0.03 -0.00 -0.04 2.34 2.39 1xglA5 GLU 4 HG3 0.04 0.22 -0.25 -0.04 2.34 2.30 1xglA5 GLN 5 H 0.07 0.17 0.00 -0.55 8.47 8.17 1xglA5 GLN 5 HA 0.03 0.11 0.30 -0.75 4.36 4.05 1xglA5 GLN 5 HB2 0.04 0.07 0.05 -0.04 2.15 2.26 1xglA5 GLN 5 HB3 0.03 0.05 -0.26 -0.04 2.02 1.79 1xglA5 GLN 5 HG2 0.02 0.09 0.02 -0.04 2.40 2.49 1xglA5 GLN 5 HG3 0.01 0.01 0.10 -0.04 2.39 2.48 1xglA5 GLN 5 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1xglA5 GLN 5 HE22 0.02 0.05 0.03 -0.04 7.69 7.74 1xglA5 CYS 6 H 0.01 0.14 0.12 -0.55 8.50 8.22 1xglA5 CYS 6 HA 0.00 0.04 0.35 -0.75 4.58 4.22 1xglA5 CYS 6 HB2 0.01 -0.03 -0.01 -0.04 2.97 2.89 1xglA5 CYS 6 HB3 0.01 0.10 -0.09 -0.04 2.97 2.94 1xglA5 CYS 7 H 0.01 0.18 -0.24 -0.55 8.50 7.91 1xglA5 CYS 7 HA 0.01 -0.23 0.44 -0.75 4.58 4.04 1xglA5 CYS 7 HB2 0.01 0.14 0.47 -0.04 2.97 3.54 1xglA5 CYS 7 HB3 0.01 0.02 0.22 -0.04 2.97 3.18 1xglA5 THR 8 H 0.02 0.12 0.27 -0.55 8.28 8.13 1xglA5 THR 8 HA 0.01 0.24 0.83 -0.75 4.39 4.72 1xglA5 THR 8 HB 0.02 0.15 0.11 -0.04 4.32 4.56 1xglA5 THR 8 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1xglA5 SER 9 H 0.02 -0.13 0.21 -0.55 8.46 8.01 1xglA5 SER 9 HA 0.01 0.30 0.93 -0.75 4.49 4.97 1xglA5 SER 9 HB2 0.02 0.08 0.03 -0.04 3.95 4.04 1xglA5 SER 9 HB3 0.02 0.06 -0.02 -0.04 3.93 3.94 1xglA5 ILE 10 H 0.02 0.03 0.17 -0.55 8.25 7.92 1xglA5 ILE 10 HA 0.01 0.27 0.67 -0.75 4.18 4.38 1xglA5 ILE 10 HB 0.03 -0.05 0.04 -0.04 1.89 1.86 1xglA5 ILE 10 HG12 0.01 0.18 -0.17 -0.04 1.49 1.47 1xglA5 ILE 10 HG13 0.01 -0.17 -0.56 -0.04 1.21 0.46 1xglA5 ILE 10 HG23 0.01 0.01 0.07 -0.04 0.93 0.98 1xglA5 ILE 10 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1xglA5 CYS 11 H 0.02 -0.04 -0.00 -0.55 8.50 7.93 1xglA5 CYS 11 HA 0.02 0.05 0.31 -0.75 4.58 4.20 1xglA5 CYS 11 HB2 0.01 0.06 0.16 -0.04 2.97 3.16 1xglA5 CYS 11 HB3 0.01 0.11 0.09 -0.04 2.97 3.14 1xglA5 SER 12 H 0.04 0.01 -0.06 -0.55 8.46 7.90 1xglA5 SER 12 HA 0.04 0.21 0.99 -0.75 4.49 4.97 1xglA5 SER 12 HB2 0.10 -0.26 0.08 -0.04 3.95 3.83 1xglA5 SER 12 HB3 0.05 0.27 0.07 -0.04 3.93 4.28 1xglA5 LEU 13 H 0.06 0.24 0.25 -0.55 8.37 8.37 1xglA5 LEU 13 HA -0.01 0.20 0.67 -0.75 4.35 4.46 1xglA5 LEU 13 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 1xglA5 LEU 13 HB3 0.00 0.05 0.04 -0.04 1.64 1.70 1xglA5 LEU 13 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1xglA5 LEU 13 HD13 0.01 0.01 -0.23 -0.04 0.93 0.69 1xglA5 LEU 13 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1xglA5 TYR 14 H 0.16 0.08 0.16 -0.55 8.29 8.14 1xglA5 TYR 14 HA 0.01 0.17 0.49 -0.75 4.56 4.47 1xglA5 TYR 14 HB2 0.01 0.04 0.13 -0.04 3.06 3.20 1xglA5 TYR 14 HB3 0.01 0.02 0.08 -0.04 2.98 3.05 1xglA5 TYR 14 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1xglA5 TYR 14 HE2 0.01 0.03 -0.01 -0.04 6.85 6.85 1xglA5 GLN 15 H 0.15 -0.04 -0.47 -0.55 8.47 7.56 1xglA5 GLN 15 HA 0.17 0.17 0.44 -0.75 4.36 4.39 1xglA5 GLN 15 HB2 0.13 0.02 0.01 -0.04 2.15 2.26 1xglA5 GLN 15 HB3 0.10 0.04 -0.09 -0.04 2.02 2.03 1xglA5 GLN 15 HG2 0.12 0.05 0.04 -0.04 2.40 2.56 1xglA5 GLN 15 HG3 0.09 -0.06 0.01 -0.04 2.39 2.40 1xglA5 GLN 15 HE21 0.14 0.07 -0.03 -0.04 6.97 7.11 1xglA5 GLN 15 HE22 0.39 -0.06 -0.21 -0.04 7.69 7.77 1xglA5 LEU 16 H 0.03 0.04 -0.60 -0.55 8.37 7.29 1xglA5 LEU 16 HA -0.25 0.12 0.43 -0.75 4.35 3.89 1xglA5 LEU 16 HB2 -0.12 0.14 0.07 -0.04 1.64 1.70 1xglA5 LEU 16 HB3 -0.33 0.00 0.07 -0.04 1.64 1.34 1xglA5 LEU 16 HG -0.04 0.16 0.24 -0.04 1.64 1.96 1xglA5 LEU 16 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 1xglA5 LEU 16 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.62 1xglA5 GLU 17 H -0.04 0.15 -0.55 -0.55 8.60 7.62 1xglA5 GLU 17 HA -0.05 0.07 0.47 -0.75 4.29 4.03 1xglA5 GLU 17 HB2 -0.34 0.25 0.16 -0.04 2.09 2.13 1xglA5 GLU 17 HB3 -0.22 -0.04 0.05 -0.04 1.99 1.74 1xglA5 GLU 17 HG2 -0.11 -0.01 0.04 -0.04 2.34 2.21 1xglA5 GLU 17 HG3 -0.10 0.11 0.07 -0.04 2.34 2.37 1xglA5 ASN 18 H 0.08 0.22 -0.49 -0.55 8.53 7.79 1xglA5 ASN 18 HA 0.02 0.01 0.27 -0.75 4.76 4.30 1xglA5 ASN 18 HB2 0.08 -0.03 0.11 -0.04 2.88 3.00 1xglA5 ASN 18 HB3 0.12 0.24 0.04 -0.04 2.79 3.16 1xglA5 ASN 18 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 1xglA5 ASN 18 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1xglA5 TYR 19 H 0.45 0.21 -0.85 -0.55 8.29 7.54 1xglA5 TYR 19 HA -0.01 0.02 0.34 -0.75 4.56 4.16 1xglA5 TYR 19 HB2 -0.02 0.16 0.10 -0.04 3.06 3.26 1xglA5 TYR 19 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.90 1xglA5 TYR 19 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.05 1xglA5 TYR 19 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 1xglA5 CYS 20 H 0.09 0.17 -0.11 -0.55 8.50 8.10 1xglA5 CYS 20 HA 0.03 0.18 0.81 -0.75 4.58 4.84 1xglA5 CYS 20 HB2 0.03 -0.04 0.03 -0.04 2.97 2.95 1xglA5 CYS 20 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.92 1xglA5 ASN 21 H 0.01 0.30 0.09 -0.55 8.53 8.38 1xglA5 ASN 21 HA -0.01 0.21 0.65 -0.75 4.76 4.86 1xglA5 ASN 21 HB2 -0.05 0.04 0.07 -0.04 2.88 2.89 1xglA5 ASN 21 HB3 -0.04 -0.02 0.03 -0.04 2.79 2.73 1xglA5 ASN 21 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.95 1xglA5 ASN 21 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.59