============================================================================= 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 -0.010 -6.059 10.524 -99.200 -91.000 TYR 19 0.840 -4.838 1.263 2.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA9 GLY 1 HA2 -0.00 0.06 0.15 -0.51 4.01 3.71 1hlsA9 GLY 1 HA3 0.04 -0.06 0.21 -0.51 4.01 3.69 1hlsA9 ILE 2 H 0.17 0.14 0.09 -0.55 8.25 8.10 1hlsA9 ILE 2 HA 0.03 0.20 0.56 -0.75 4.18 4.22 1hlsA9 ILE 2 HB 0.06 -0.05 0.02 -0.04 1.89 1.89 1hlsA9 ILE 2 HG12 0.26 -0.03 0.10 -0.04 1.49 1.77 1hlsA9 ILE 2 HG13 0.06 -0.02 -0.29 -0.04 1.21 0.92 1hlsA9 ILE 2 HG23 0.14 0.04 -0.03 -0.04 0.93 1.04 1hlsA9 ILE 2 HD13 0.08 0.03 -0.09 -0.04 0.88 0.85 1hlsA9 VAL 3 H 0.08 0.15 0.01 -0.55 8.24 7.92 1hlsA9 VAL 3 HA 0.00 0.00 0.36 -0.75 4.13 3.74 1hlsA9 VAL 3 HB 0.02 0.10 -0.02 -0.04 2.12 2.18 1hlsA9 VAL 3 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.93 1hlsA9 VAL 3 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 1hlsA9 GLU 4 H 0.02 0.18 -0.94 -0.55 8.60 7.32 1hlsA9 GLU 4 HA 0.01 0.06 0.57 -0.75 4.29 4.17 1hlsA9 GLU 4 HB2 0.01 0.01 0.01 -0.04 2.09 2.07 1hlsA9 GLU 4 HB3 0.01 0.08 0.14 -0.04 1.99 2.18 1hlsA9 GLU 4 HG2 0.00 0.00 0.10 -0.04 2.34 2.41 1hlsA9 GLU 4 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1hlsA9 GLN 5 H 0.01 0.09 -0.61 -0.55 8.47 7.42 1hlsA9 GLN 5 HA 0.01 0.06 0.42 -0.75 4.36 4.10 1hlsA9 GLN 5 HB2 0.01 0.06 -0.18 -0.04 2.15 1.99 1hlsA9 GLN 5 HB3 0.01 -0.10 -0.06 -0.04 2.02 1.83 1hlsA9 GLN 5 HG2 0.01 -0.09 0.05 -0.04 2.40 2.32 1hlsA9 GLN 5 HG3 0.01 0.24 0.36 -0.04 2.39 2.95 1hlsA9 GLN 5 HE21 0.00 0.30 0.07 -0.04 6.97 7.31 1hlsA9 GLN 5 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.60 1hlsA9 CYS 6 H 0.01 0.48 0.09 -0.55 8.50 8.53 1hlsA9 CYS 6 HA 0.01 -0.06 0.59 -0.75 4.58 4.36 1hlsA9 CYS 6 HB2 0.00 -0.05 -0.04 -0.04 2.97 2.85 1hlsA9 CYS 6 HB3 -0.00 0.04 0.04 -0.04 2.97 3.01 1hlsA9 CYS 7 H 0.00 -0.01 -0.11 -0.55 8.50 7.84 1hlsA9 CYS 7 HA -0.00 0.15 0.67 -0.75 4.58 4.64 1hlsA9 CYS 7 HB2 -0.01 -0.06 0.11 -0.04 2.97 2.97 1hlsA9 CYS 7 HB3 -0.00 0.19 0.31 -0.04 2.97 3.43 1hlsA9 THR 8 H 0.00 0.12 0.05 -0.55 8.28 7.90 1hlsA9 THR 8 HA 0.00 0.01 0.30 -0.75 4.39 3.94 1hlsA9 THR 8 HB 0.00 0.01 0.01 -0.04 4.32 4.30 1hlsA9 THR 8 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 1hlsA9 SER 9 H 0.00 0.08 -1.08 -0.55 8.46 6.92 1hlsA9 SER 9 HA 0.00 0.08 0.56 -0.75 4.49 4.38 1hlsA9 SER 9 HB2 0.01 -0.03 -0.19 -0.04 3.95 3.69 1hlsA9 SER 9 HB3 0.01 -0.03 -0.08 -0.04 3.93 3.78 1hlsA9 ILE 10 H 0.01 0.08 0.09 -0.55 8.25 7.88 1hlsA9 ILE 10 HA 0.01 0.18 0.72 -0.75 4.18 4.33 1hlsA9 ILE 10 HB 0.01 -0.04 0.25 -0.04 1.89 2.07 1hlsA9 ILE 10 HG12 0.00 0.08 -0.02 -0.04 1.49 1.52 1hlsA9 ILE 10 HG13 0.00 -0.04 0.11 -0.04 1.21 1.25 1hlsA9 ILE 10 HG23 0.01 0.02 0.02 -0.04 0.93 0.94 1hlsA9 ILE 10 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 1hlsA9 CYS 11 H 0.01 0.22 0.23 -0.55 8.50 8.41 1hlsA9 CYS 11 HA 0.02 0.11 0.43 -0.75 4.58 4.39 1hlsA9 CYS 11 HB2 0.02 -0.16 0.14 -0.04 2.97 2.93 1hlsA9 CYS 11 HB3 0.01 0.09 -0.19 -0.04 2.97 2.84 1hlsA9 SER 12 H 0.04 0.06 0.16 -0.55 8.46 8.18 1hlsA9 SER 12 HA 0.04 0.33 0.90 -0.75 4.49 5.00 1hlsA9 SER 12 HB2 0.10 -0.16 0.15 -0.04 3.95 4.00 1hlsA9 SER 12 HB3 0.06 0.17 0.05 -0.04 3.93 4.17 1hlsA9 LEU 13 H 0.06 0.25 0.16 -0.55 8.37 8.29 1hlsA9 LEU 13 HA 0.04 0.12 0.48 -0.75 4.35 4.25 1hlsA9 LEU 13 HB2 0.04 0.05 0.13 -0.04 1.64 1.81 1hlsA9 LEU 13 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1hlsA9 LEU 13 HG 0.05 -0.04 0.08 -0.04 1.64 1.69 1hlsA9 LEU 13 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1hlsA9 LEU 13 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1hlsA9 TYR 14 H 0.17 0.03 -0.36 -0.55 8.29 7.57 1hlsA9 TYR 14 HA 0.01 0.13 0.38 -0.75 4.56 4.34 1hlsA9 TYR 14 HB2 0.01 0.05 0.07 -0.04 3.06 3.14 1hlsA9 TYR 14 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 1hlsA9 TYR 14 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 1hlsA9 TYR 14 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.80 1hlsA9 GLN 15 H -0.03 0.15 -0.25 -0.55 8.47 7.79 1hlsA9 GLN 15 HA -0.42 0.13 0.41 -0.75 4.36 3.72 1hlsA9 GLN 15 HB2 -0.03 0.07 0.08 -0.04 2.15 2.23 1hlsA9 GLN 15 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 1hlsA9 GLN 15 HG2 -0.17 -0.08 0.01 -0.04 2.40 2.12 1hlsA9 GLN 15 HG3 -0.03 -0.05 0.06 -0.04 2.39 2.34 1hlsA9 GLN 15 HE21 -0.04 0.07 -0.02 -0.04 6.97 6.94 1hlsA9 GLN 15 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1hlsA9 LEU 16 H 0.02 0.17 -0.34 -0.55 8.37 7.67 1hlsA9 LEU 16 HA 0.22 0.04 0.45 -0.75 4.35 4.30 1hlsA9 LEU 16 HB2 0.05 0.13 0.08 -0.04 1.64 1.86 1hlsA9 LEU 16 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1hlsA9 LEU 16 HG 0.03 0.05 0.05 -0.04 1.64 1.73 1hlsA9 LEU 16 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 1hlsA9 LEU 16 HD23 0.05 -0.05 -0.12 -0.04 0.89 0.73 1hlsA9 GLU 17 H 0.02 0.30 -0.61 -0.55 8.60 7.77 1hlsA9 GLU 17 HA 0.06 0.03 0.40 -0.75 4.29 4.02 1hlsA9 GLU 17 HB2 0.12 0.27 0.14 -0.04 2.09 2.58 1hlsA9 GLU 17 HB3 0.10 -0.04 0.10 -0.04 1.99 2.11 1hlsA9 GLU 17 HG2 0.08 -0.04 0.01 -0.04 2.34 2.34 1hlsA9 GLU 17 HG3 0.13 0.21 0.09 -0.04 2.34 2.73 1hlsA9 ASN 18 H -0.05 0.33 -0.69 -0.55 8.53 7.58 1hlsA9 ASN 18 HA -0.08 0.12 0.61 -0.75 4.76 4.66 1hlsA9 ASN 18 HB2 -0.24 0.12 0.11 -0.04 2.88 2.84 1hlsA9 ASN 18 HB3 -0.23 -0.04 0.08 -0.04 2.79 2.56 1hlsA9 ASN 18 HD21 -0.13 -0.01 0.02 -0.04 7.03 6.87 1hlsA9 ASN 18 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.50 1hlsA9 TYR 19 H 0.09 0.33 -0.25 -0.55 8.29 7.91 1hlsA9 TYR 19 HA -0.02 0.09 0.51 -0.75 4.56 4.39 1hlsA9 TYR 19 HB2 -0.02 0.14 0.17 -0.04 3.06 3.31 1hlsA9 TYR 19 HB3 -0.01 -0.04 0.16 -0.04 2.98 3.05 1hlsA9 TYR 19 HD2 -0.02 0.03 0.06 -0.04 7.15 7.17 1hlsA9 TYR 19 HE2 -0.02 -0.06 0.01 -0.04 6.85 6.74 1hlsA9 CYS 20 H 0.03 0.17 -0.90 -0.55 8.50 7.25 1hlsA9 CYS 20 HA 0.05 0.08 0.71 -0.75 4.58 4.67 1hlsA9 CYS 20 HB2 0.04 0.13 0.05 -0.04 2.97 3.15 1hlsA9 CYS 20 HB3 0.03 -0.04 -0.08 -0.04 2.97 2.84 1hlsA9 ASN 21 H 0.03 0.14 0.05 -0.55 8.53 8.20 1hlsA9 ASN 21 HA 0.01 0.25 0.56 -0.75 4.76 4.82 1hlsA9 ASN 21 HB2 0.02 0.03 0.02 -0.04 2.88 2.90 1hlsA9 ASN 21 HB3 0.01 -0.02 0.08 -0.04 2.79 2.83 1hlsA9 ASN 21 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1hlsA9 ASN 21 HD22 0.01 -0.01 0.00 -0.04 7.74 7.69