============================================================================= 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 0.227 -8.010 9.353 -99.200 -91.000 TYR 19 0.840 -4.735 1.062 2.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA14 GLY 1 HA2 0.05 -0.00 0.22 -0.51 4.01 3.77 1hlsA14 GLY 1 HA3 0.04 -0.05 0.17 -0.51 4.01 3.66 1hlsA14 ILE 2 H 0.18 0.19 0.10 -0.55 8.25 8.17 1hlsA14 ILE 2 HA 0.07 0.21 0.62 -0.75 4.18 4.33 1hlsA14 ILE 2 HB 0.35 0.07 0.04 -0.04 1.89 2.32 1hlsA14 ILE 2 HG12 0.08 -0.07 0.00 -0.04 1.49 1.46 1hlsA14 ILE 2 HG13 0.07 0.05 -0.00 -0.04 1.21 1.29 1hlsA14 ILE 2 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 1hlsA14 ILE 2 HD13 0.18 -0.01 -0.35 -0.04 0.88 0.65 1hlsA14 VAL 3 H 0.06 0.13 -0.17 -0.55 8.24 7.72 1hlsA14 VAL 3 HA 0.01 0.07 0.60 -0.75 4.13 4.06 1hlsA14 VAL 3 HB 0.02 0.04 0.07 -0.04 2.12 2.21 1hlsA14 VAL 3 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1hlsA14 VAL 3 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1hlsA14 GLU 4 H 0.03 0.20 -0.24 -0.55 8.60 8.04 1hlsA14 GLU 4 HA 0.01 0.09 0.42 -0.75 4.29 4.05 1hlsA14 GLU 4 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1hlsA14 GLU 4 HB3 0.02 0.13 -0.03 -0.04 1.99 2.06 1hlsA14 GLU 4 HG2 0.01 0.01 0.15 -0.04 2.34 2.47 1hlsA14 GLU 4 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1hlsA14 GLN 5 H 0.02 -0.02 -1.03 -0.55 8.47 6.90 1hlsA14 GLN 5 HA 0.02 0.21 0.80 -0.75 4.36 4.63 1hlsA14 GLN 5 HB2 0.02 0.06 -0.12 -0.04 2.15 2.07 1hlsA14 GLN 5 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 1hlsA14 GLN 5 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 1hlsA14 GLN 5 HG3 0.02 -0.04 0.03 -0.04 2.39 2.37 1hlsA14 GLN 5 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1hlsA14 GLN 5 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1hlsA14 CYS 6 H 0.02 0.09 -0.04 -0.55 8.50 8.02 1hlsA14 CYS 6 HA 0.01 -0.14 0.75 -0.75 4.58 4.44 1hlsA14 CYS 6 HB2 0.00 -0.02 0.23 -0.04 2.97 3.14 1hlsA14 CYS 6 HB3 -0.00 0.03 -0.01 -0.04 2.97 2.95 1hlsA14 CYS 7 H 0.00 0.08 0.23 -0.55 8.50 8.26 1hlsA14 CYS 7 HA -0.00 0.09 0.46 -0.75 4.58 4.37 1hlsA14 CYS 7 HB2 -0.01 -0.07 0.14 -0.04 2.97 2.99 1hlsA14 CYS 7 HB3 -0.00 0.06 0.22 -0.04 2.97 3.20 1hlsA14 THR 8 H 0.01 0.20 -0.09 -0.55 8.28 7.85 1hlsA14 THR 8 HA 0.00 0.02 0.35 -0.75 4.39 4.01 1hlsA14 THR 8 HB 0.01 -0.00 -0.03 -0.04 4.32 4.25 1hlsA14 THR 8 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1hlsA14 SER 9 H 0.01 -0.07 -0.59 -0.55 8.46 7.26 1hlsA14 SER 9 HA 0.01 0.19 0.73 -0.75 4.49 4.66 1hlsA14 SER 9 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 1hlsA14 SER 9 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1hlsA14 ILE 10 H 0.01 0.07 0.03 -0.55 8.25 7.81 1hlsA14 ILE 10 HA 0.01 0.27 0.99 -0.75 4.18 4.70 1hlsA14 ILE 10 HB 0.01 -0.08 0.23 -0.04 1.89 2.02 1hlsA14 ILE 10 HG12 0.01 0.22 -0.26 -0.04 1.49 1.41 1hlsA14 ILE 10 HG13 0.01 -0.09 -0.19 -0.04 1.21 0.90 1hlsA14 ILE 10 HG23 0.01 0.01 0.03 -0.04 0.93 0.95 1hlsA14 ILE 10 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 1hlsA14 CYS 11 H 0.02 0.19 0.13 -0.55 8.50 8.29 1hlsA14 CYS 11 HA 0.03 0.04 0.42 -0.75 4.58 4.31 1hlsA14 CYS 11 HB2 0.04 -0.17 0.14 -0.04 2.97 2.94 1hlsA14 CYS 11 HB3 0.03 0.10 -0.26 -0.04 2.97 2.80 1hlsA14 SER 12 H 0.06 0.05 0.19 -0.55 8.46 8.22 1hlsA14 SER 12 HA 0.04 0.33 0.91 -0.75 4.49 5.02 1hlsA14 SER 12 HB2 0.09 -0.15 0.15 -0.04 3.95 4.00 1hlsA14 SER 12 HB3 0.06 0.17 0.07 -0.04 3.93 4.19 1hlsA14 LEU 13 H 0.06 0.25 0.16 -0.55 8.37 8.29 1hlsA14 LEU 13 HA 0.03 0.11 0.40 -0.75 4.35 4.14 1hlsA14 LEU 13 HB2 0.04 0.01 0.16 -0.04 1.64 1.81 1hlsA14 LEU 13 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 1hlsA14 LEU 13 HG 0.02 0.04 0.02 -0.04 1.64 1.69 1hlsA14 LEU 13 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 1hlsA14 LEU 13 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1hlsA14 TYR 14 H 0.17 0.02 -0.40 -0.55 8.29 7.53 1hlsA14 TYR 14 HA 0.02 0.14 0.41 -0.75 4.56 4.38 1hlsA14 TYR 14 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 1hlsA14 TYR 14 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 1hlsA14 TYR 14 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.05 1hlsA14 TYR 14 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1hlsA14 GLN 15 H 0.06 0.25 -0.32 -0.55 8.47 7.91 1hlsA14 GLN 15 HA -0.20 0.11 0.46 -0.75 4.36 3.97 1hlsA14 GLN 15 HB2 0.03 0.16 0.17 -0.04 2.15 2.46 1hlsA14 GLN 15 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 1hlsA14 GLN 15 HG2 0.10 -0.11 0.10 -0.04 2.40 2.44 1hlsA14 GLN 15 HG3 0.05 0.02 0.07 -0.04 2.39 2.49 1hlsA14 GLN 15 HE21 0.14 -0.02 -0.01 -0.04 6.97 7.05 1hlsA14 GLN 15 HE22 0.12 0.05 -0.02 -0.04 7.69 7.80 1hlsA14 LEU 16 H 0.01 0.25 -0.16 -0.55 8.37 7.92 1hlsA14 LEU 16 HA 0.19 0.01 0.34 -0.75 4.35 4.13 1hlsA14 LEU 16 HB2 0.02 0.14 0.02 -0.04 1.64 1.77 1hlsA14 LEU 16 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 1hlsA14 LEU 16 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1hlsA14 LEU 16 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 1hlsA14 LEU 16 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1hlsA14 GLU 17 H -0.12 0.16 -1.11 -0.55 8.60 6.98 1hlsA14 GLU 17 HA -0.02 0.04 0.31 -0.75 4.29 3.86 1hlsA14 GLU 17 HB2 -0.40 0.26 0.15 -0.04 2.09 2.06 1hlsA14 GLU 17 HB3 -0.10 -0.04 0.02 -0.04 1.99 1.84 1hlsA14 GLU 17 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1hlsA14 GLU 17 HG3 -0.05 0.03 0.17 -0.04 2.34 2.45 1hlsA14 ASN 18 H -0.17 0.44 -0.19 -0.55 8.53 8.07 1hlsA14 ASN 18 HA -0.13 0.04 0.39 -0.75 4.76 4.31 1hlsA14 ASN 18 HB2 -0.17 0.11 0.11 -0.04 2.88 2.89 1hlsA14 ASN 18 HB3 -0.25 -0.05 0.02 -0.04 2.79 2.47 1hlsA14 ASN 18 HD21 -0.10 -0.03 0.03 -0.04 7.03 6.89 1hlsA14 ASN 18 HD22 -0.13 -0.02 0.03 -0.04 7.74 7.58 1hlsA14 TYR 19 H 0.07 0.24 -0.69 -0.55 8.29 7.35 1hlsA14 TYR 19 HA -0.03 0.02 0.44 -0.75 4.56 4.23 1hlsA14 TYR 19 HB2 -0.04 0.21 0.18 -0.04 3.06 3.37 1hlsA14 TYR 19 HB3 -0.02 -0.06 0.23 -0.04 2.98 3.08 1hlsA14 TYR 19 HD2 -0.03 0.02 0.01 -0.04 7.15 7.11 1hlsA14 TYR 19 HE2 -0.02 -0.07 -0.01 -0.04 6.85 6.71 1hlsA14 CYS 20 H -0.02 0.44 -0.78 -0.55 8.50 7.58 1hlsA14 CYS 20 HA 0.03 0.03 0.92 -0.75 4.58 4.81 1hlsA14 CYS 20 HB2 -0.00 0.15 0.12 -0.04 2.97 3.19 1hlsA14 CYS 20 HB3 0.01 -0.06 -0.00 -0.04 2.97 2.88 1hlsA14 ASN 21 H 0.01 0.06 0.03 -0.55 8.53 8.09 1hlsA14 ASN 21 HA -0.01 0.18 0.41 -0.75 4.76 4.59 1hlsA14 ASN 21 HB2 0.01 0.01 0.05 -0.04 2.88 2.90 1hlsA14 ASN 21 HB3 0.00 -0.00 0.09 -0.04 2.79 2.83 1hlsA14 ASN 21 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1hlsA14 ASN 21 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71