============================================================================= 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 -0.545 -7.841 9.450 -99.200 -91.000 TYR 19 0.840 -5.077 1.174 3.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA11 GLY 1 HA2 0.05 -0.05 0.22 -0.51 4.01 3.72 1hlsA11 GLY 1 HA3 0.04 -0.03 0.14 -0.51 4.01 3.65 1hlsA11 ILE 2 H 0.17 0.17 0.07 -0.55 8.25 8.11 1hlsA11 ILE 2 HA 0.05 0.15 0.37 -0.75 4.18 3.99 1hlsA11 ILE 2 HB 0.36 0.07 0.07 -0.04 1.89 2.35 1hlsA11 ILE 2 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1hlsA11 ILE 2 HG13 0.04 0.02 -0.00 -0.04 1.21 1.23 1hlsA11 ILE 2 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1hlsA11 ILE 2 HD13 0.15 -0.02 -0.33 -0.04 0.88 0.64 1hlsA11 VAL 3 H 0.06 0.12 -0.16 -0.55 8.24 7.70 1hlsA11 VAL 3 HA -0.02 -0.00 0.42 -0.75 4.13 3.78 1hlsA11 VAL 3 HB 0.02 0.04 0.01 -0.04 2.12 2.14 1hlsA11 VAL 3 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.92 1hlsA11 VAL 3 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1hlsA11 GLU 4 H 0.02 0.23 -0.63 -0.55 8.60 7.67 1hlsA11 GLU 4 HA 0.00 0.07 0.54 -0.75 4.29 4.14 1hlsA11 GLU 4 HB2 0.01 0.20 0.13 -0.04 2.09 2.40 1hlsA11 GLU 4 HB3 0.00 -0.01 0.17 -0.04 1.99 2.11 1hlsA11 GLU 4 HG2 0.01 -0.17 -0.08 -0.04 2.34 2.07 1hlsA11 GLU 4 HG3 0.01 0.05 0.02 -0.04 2.34 2.37 1hlsA11 GLN 5 H 0.00 0.14 -0.62 -0.55 8.47 7.44 1hlsA11 GLN 5 HA 0.00 0.07 0.49 -0.75 4.36 4.17 1hlsA11 GLN 5 HB2 0.00 0.19 -0.20 -0.04 2.15 2.11 1hlsA11 GLN 5 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 1hlsA11 GLN 5 HG2 0.00 -0.12 -0.08 -0.04 2.40 2.16 1hlsA11 GLN 5 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1hlsA11 GLN 5 HE21 -0.01 -0.10 -0.01 -0.04 6.97 6.81 1hlsA11 GLN 5 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1hlsA11 CYS 6 H -0.00 0.42 0.23 -0.55 8.50 8.60 1hlsA11 CYS 6 HA -0.00 0.04 0.85 -0.75 4.58 4.71 1hlsA11 CYS 6 HB2 -0.02 -0.06 0.12 -0.04 2.97 2.97 1hlsA11 CYS 6 HB3 -0.02 0.04 0.06 -0.04 2.97 3.01 1hlsA11 CYS 7 H -0.01 0.09 0.22 -0.55 8.50 8.25 1hlsA11 CYS 7 HA -0.01 0.07 0.42 -0.75 4.58 4.31 1hlsA11 CYS 7 HB2 -0.02 -0.07 0.17 -0.04 2.97 3.01 1hlsA11 CYS 7 HB3 -0.01 0.18 0.24 -0.04 2.97 3.34 1hlsA11 THR 8 H -0.00 -0.04 -0.26 -0.55 8.28 7.43 1hlsA11 THR 8 HA -0.00 0.09 0.52 -0.75 4.39 4.24 1hlsA11 THR 8 HB -0.00 0.04 -0.14 -0.04 4.32 4.17 1hlsA11 THR 8 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 1hlsA11 SER 9 H -0.00 0.06 -0.32 -0.55 8.46 7.65 1hlsA11 SER 9 HA 0.00 0.18 0.83 -0.75 4.49 4.74 1hlsA11 SER 9 HB2 0.00 -0.08 -0.07 -0.04 3.95 3.76 1hlsA11 SER 9 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 1hlsA11 ILE 10 H 0.00 0.08 0.09 -0.55 8.25 7.88 1hlsA11 ILE 10 HA 0.00 0.16 0.76 -0.75 4.18 4.34 1hlsA11 ILE 10 HB 0.01 -0.05 0.26 -0.04 1.89 2.06 1hlsA11 ILE 10 HG12 0.00 0.08 -0.11 -0.04 1.49 1.42 1hlsA11 ILE 10 HG13 0.00 -0.03 0.08 -0.04 1.21 1.22 1hlsA11 ILE 10 HG23 0.00 0.02 0.02 -0.04 0.93 0.94 1hlsA11 ILE 10 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1hlsA11 CYS 11 H 0.00 0.28 0.15 -0.55 8.50 8.38 1hlsA11 CYS 11 HA 0.01 0.05 0.34 -0.75 4.58 4.22 1hlsA11 CYS 11 HB2 0.00 -0.14 0.10 -0.04 2.97 2.90 1hlsA11 CYS 11 HB3 0.00 0.06 -0.29 -0.04 2.97 2.70 1hlsA11 SER 12 H 0.02 0.05 0.14 -0.55 8.46 8.13 1hlsA11 SER 12 HA 0.03 0.29 0.77 -0.75 4.49 4.83 1hlsA11 SER 12 HB2 0.09 -0.20 0.13 -0.04 3.95 3.93 1hlsA11 SER 12 HB3 0.05 0.14 0.09 -0.04 3.93 4.18 1hlsA11 LEU 13 H 0.05 0.21 0.17 -0.55 8.37 8.26 1hlsA11 LEU 13 HA 0.04 0.14 0.50 -0.75 4.35 4.27 1hlsA11 LEU 13 HB2 0.04 0.07 0.10 -0.04 1.64 1.80 1hlsA11 LEU 13 HB3 0.06 0.00 0.06 -0.04 1.64 1.72 1hlsA11 LEU 13 HG 0.06 -0.01 -0.10 -0.04 1.64 1.55 1hlsA11 LEU 13 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1hlsA11 LEU 13 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 1hlsA11 TYR 14 H 0.16 0.07 -0.10 -0.55 8.29 7.88 1hlsA11 TYR 14 HA 0.02 0.11 0.34 -0.75 4.56 4.28 1hlsA11 TYR 14 HB2 0.01 0.04 0.09 -0.04 3.06 3.15 1hlsA11 TYR 14 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 1hlsA11 TYR 14 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 1hlsA11 TYR 14 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 1hlsA11 GLN 15 H -0.01 0.10 -0.62 -0.55 8.47 7.39 1hlsA11 GLN 15 HA -0.35 0.10 0.42 -0.75 4.36 3.77 1hlsA11 GLN 15 HB2 -0.02 0.15 0.10 -0.04 2.15 2.33 1hlsA11 GLN 15 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 1hlsA11 GLN 15 HG2 -0.06 -0.12 0.01 -0.04 2.40 2.19 1hlsA11 GLN 15 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.36 1hlsA11 GLN 15 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 1hlsA11 GLN 15 HE22 -0.08 0.04 -0.02 -0.04 7.69 7.59 1hlsA11 LEU 16 H 0.01 0.23 -0.11 -0.55 8.37 7.96 1hlsA11 LEU 16 HA 0.18 -0.00 0.34 -0.75 4.35 4.11 1hlsA11 LEU 16 HB2 0.04 0.11 0.03 -0.04 1.64 1.78 1hlsA11 LEU 16 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 1hlsA11 LEU 16 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1hlsA11 LEU 16 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 1hlsA11 LEU 16 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1hlsA11 GLU 17 H 0.02 0.19 -1.07 -0.55 8.60 7.20 1hlsA11 GLU 17 HA 0.08 0.03 0.31 -0.75 4.29 3.95 1hlsA11 GLU 17 HB2 0.12 0.28 0.15 -0.04 2.09 2.61 1hlsA11 GLU 17 HB3 0.15 -0.06 0.01 -0.04 1.99 2.05 1hlsA11 GLU 17 HG2 0.11 -0.03 -0.05 -0.04 2.34 2.33 1hlsA11 GLU 17 HG3 0.19 0.05 0.08 -0.04 2.34 2.62 1hlsA11 ASN 18 H -0.06 0.45 -0.12 -0.55 8.53 8.26 1hlsA11 ASN 18 HA -0.05 0.01 0.38 -0.75 4.76 4.35 1hlsA11 ASN 18 HB2 -0.16 0.03 0.06 -0.04 2.88 2.77 1hlsA11 ASN 18 HB3 -0.17 -0.04 0.09 -0.04 2.79 2.63 1hlsA11 ASN 18 HD21 -0.10 -0.01 0.05 -0.04 7.03 6.93 1hlsA11 ASN 18 HD22 -0.16 -0.03 0.03 -0.04 7.74 7.54 1hlsA11 TYR 19 H 0.13 0.24 -0.85 -0.55 8.29 7.26 1hlsA11 TYR 19 HA -0.01 0.04 0.49 -0.75 4.56 4.32 1hlsA11 TYR 19 HB2 -0.02 0.25 0.19 -0.04 3.06 3.44 1hlsA11 TYR 19 HB3 -0.01 -0.06 0.24 -0.04 2.98 3.11 1hlsA11 TYR 19 HD2 -0.02 0.03 0.00 -0.04 7.15 7.12 1hlsA11 TYR 19 HE2 -0.02 -0.07 0.00 -0.04 6.85 6.72 1hlsA11 CYS 20 H 0.01 0.45 -0.61 -0.55 8.50 7.80 1hlsA11 CYS 20 HA 0.06 0.11 0.93 -0.75 4.58 4.93 1hlsA11 CYS 20 HB2 0.03 0.05 0.05 -0.04 2.97 3.07 1hlsA11 CYS 20 HB3 0.03 -0.13 0.03 -0.04 2.97 2.86 1hlsA11 ASN 21 H 0.03 0.15 0.05 -0.55 8.53 8.21 1hlsA11 ASN 21 HA 0.01 0.27 0.74 -0.75 4.76 5.03 1hlsA11 ASN 21 HB2 0.02 0.01 -0.05 -0.04 2.88 2.83 1hlsA11 ASN 21 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1hlsA11 ASN 21 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 1hlsA11 ASN 21 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69