============================================================================= 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 0.013 -8.551 9.889 -99.200 -91.000 TYR 19 0.840 -4.393 0.676 3.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA12 GLY 1 HA2 0.11 0.03 0.18 -0.51 4.01 3.82 1hlsA12 GLY 1 HA3 0.07 -0.07 0.16 -0.51 4.01 3.67 1hlsA12 ILE 2 H 0.23 0.18 0.07 -0.55 8.25 8.18 1hlsA12 ILE 2 HA 0.08 0.17 0.62 -0.75 4.18 4.30 1hlsA12 ILE 2 HB 0.32 0.06 0.04 -0.04 1.89 2.27 1hlsA12 ILE 2 HG12 -0.11 0.00 0.01 -0.04 1.49 1.34 1hlsA12 ILE 2 HG13 0.04 -0.05 0.10 -0.04 1.21 1.26 1hlsA12 ILE 2 HG23 -0.34 0.01 -0.13 -0.04 0.93 0.42 1hlsA12 ILE 2 HD13 0.14 -0.06 -0.25 -0.04 0.88 0.67 1hlsA12 VAL 3 H 0.05 0.06 -0.34 -0.55 8.24 7.46 1hlsA12 VAL 3 HA -0.01 0.20 0.31 -0.75 4.13 3.87 1hlsA12 VAL 3 HB 0.02 -0.09 0.09 -0.04 2.12 2.10 1hlsA12 VAL 3 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1hlsA12 VAL 3 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1hlsA12 GLU 4 H 0.02 0.14 -0.08 -0.55 8.60 8.13 1hlsA12 GLU 4 HA 0.01 0.01 0.28 -0.75 4.29 3.83 1hlsA12 GLU 4 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1hlsA12 GLU 4 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 1hlsA12 GLU 4 HG2 0.02 -0.19 -0.21 -0.04 2.34 1.92 1hlsA12 GLU 4 HG3 0.02 0.01 -0.26 -0.04 2.34 2.07 1hlsA12 GLN 5 H 0.02 -0.03 -1.22 -0.55 8.47 6.70 1hlsA12 GLN 5 HA 0.01 0.12 0.63 -0.75 4.36 4.36 1hlsA12 GLN 5 HB2 0.02 0.02 0.04 -0.04 2.15 2.20 1hlsA12 GLN 5 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.92 1hlsA12 GLN 5 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1hlsA12 GLN 5 HG3 0.02 0.00 -0.14 -0.04 2.39 2.22 1hlsA12 GLN 5 HE21 0.04 0.08 0.01 -0.04 6.97 7.06 1hlsA12 GLN 5 HE22 0.05 0.02 -0.01 -0.04 7.69 7.70 1hlsA12 CYS 6 H -0.00 0.39 0.10 -0.55 8.50 8.44 1hlsA12 CYS 6 HA -0.01 0.03 0.50 -0.75 4.58 4.35 1hlsA12 CYS 6 HB2 -0.03 0.01 0.21 -0.04 2.97 3.11 1hlsA12 CYS 6 HB3 -0.05 0.02 0.27 -0.04 2.97 3.17 1hlsA12 CYS 7 H -0.01 0.22 -0.86 -0.55 8.50 7.31 1hlsA12 CYS 7 HA -0.01 0.13 0.76 -0.75 4.58 4.71 1hlsA12 CYS 7 HB2 -0.01 -0.05 -0.15 -0.04 2.97 2.72 1hlsA12 CYS 7 HB3 -0.00 0.03 -0.29 -0.04 2.97 2.67 1hlsA12 THR 8 H -0.00 0.21 -0.04 -0.55 8.28 7.90 1hlsA12 THR 8 HA -0.00 0.02 0.39 -0.75 4.39 4.05 1hlsA12 THR 8 HB 0.00 -0.04 0.12 -0.04 4.32 4.37 1hlsA12 THR 8 HG23 0.00 0.00 0.06 -0.04 1.22 1.25 1hlsA12 SER 9 H -0.00 0.05 -0.53 -0.55 8.46 7.43 1hlsA12 SER 9 HA -0.00 0.12 0.55 -0.75 4.49 4.40 1hlsA12 SER 9 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 1hlsA12 SER 9 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.00 1hlsA12 ILE 10 H -0.00 0.13 0.13 -0.55 8.25 7.97 1hlsA12 ILE 10 HA -0.00 0.16 0.92 -0.75 4.18 4.50 1hlsA12 ILE 10 HB -0.00 -0.03 0.14 -0.04 1.89 1.95 1hlsA12 ILE 10 HG12 -0.00 0.08 -0.13 -0.04 1.49 1.40 1hlsA12 ILE 10 HG13 -0.00 -0.05 -0.14 -0.04 1.21 0.97 1hlsA12 ILE 10 HG23 -0.00 0.04 -0.03 -0.04 0.93 0.90 1hlsA12 ILE 10 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1hlsA12 CYS 11 H -0.00 0.12 0.08 -0.55 8.50 8.15 1hlsA12 CYS 11 HA 0.01 0.23 0.81 -0.75 4.58 4.87 1hlsA12 CYS 11 HB2 0.02 -0.08 0.12 -0.04 2.97 2.99 1hlsA12 CYS 11 HB3 0.00 0.06 -0.33 -0.04 2.97 2.67 1hlsA12 SER 12 H 0.03 0.10 0.19 -0.55 8.46 8.23 1hlsA12 SER 12 HA 0.03 0.31 0.94 -0.75 4.49 5.01 1hlsA12 SER 12 HB2 0.09 -0.14 0.12 -0.04 3.95 3.97 1hlsA12 SER 12 HB3 0.04 0.16 0.05 -0.04 3.93 4.14 1hlsA12 LEU 13 H 0.04 0.25 0.16 -0.55 8.37 8.28 1hlsA12 LEU 13 HA 0.01 0.13 0.44 -0.75 4.35 4.17 1hlsA12 LEU 13 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1hlsA12 LEU 13 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 1hlsA12 LEU 13 HG -0.01 0.04 0.03 -0.04 1.64 1.67 1hlsA12 LEU 13 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 1hlsA12 LEU 13 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1hlsA12 TYR 14 H 0.16 -0.03 -0.58 -0.55 8.29 7.29 1hlsA12 TYR 14 HA 0.02 0.16 0.50 -0.75 4.56 4.49 1hlsA12 TYR 14 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 1hlsA12 TYR 14 HB3 0.01 -0.00 0.01 -0.04 2.98 2.96 1hlsA12 TYR 14 HD2 0.02 -0.01 -0.19 -0.04 7.15 6.93 1hlsA12 TYR 14 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1hlsA12 GLN 15 H 0.17 0.17 -0.10 -0.55 8.47 8.16 1hlsA12 GLN 15 HA 0.21 0.10 0.42 -0.75 4.36 4.34 1hlsA12 GLN 15 HB2 0.07 0.07 0.10 -0.04 2.15 2.35 1hlsA12 GLN 15 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 1hlsA12 GLN 15 HG2 0.11 -0.11 0.08 -0.04 2.40 2.45 1hlsA12 GLN 15 HG3 0.06 -0.10 0.14 -0.04 2.39 2.44 1hlsA12 GLN 15 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1hlsA12 GLN 15 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 1hlsA12 LEU 16 H 0.06 0.16 -0.43 -0.55 8.37 7.61 1hlsA12 LEU 16 HA 0.09 0.10 0.49 -0.75 4.35 4.27 1hlsA12 LEU 16 HB2 -0.01 0.10 0.01 -0.04 1.64 1.69 1hlsA12 LEU 16 HB3 -0.06 0.02 0.09 -0.04 1.64 1.66 1hlsA12 LEU 16 HG -0.04 0.02 0.02 -0.04 1.64 1.59 1hlsA12 LEU 16 HD13 -0.13 0.01 0.00 -0.04 0.93 0.77 1hlsA12 LEU 16 HD23 -0.17 -0.03 -0.15 -0.04 0.89 0.49 1hlsA12 GLU 17 H 0.04 0.31 -0.68 -0.55 8.60 7.72 1hlsA12 GLU 17 HA -0.03 0.05 0.41 -0.75 4.29 3.97 1hlsA12 GLU 17 HB2 -0.18 0.09 0.12 -0.04 2.09 2.08 1hlsA12 GLU 17 HB3 -0.19 -0.04 0.07 -0.04 1.99 1.79 1hlsA12 GLU 17 HG2 -0.17 -0.02 0.08 -0.04 2.34 2.18 1hlsA12 GLU 17 HG3 -0.17 0.01 0.33 -0.04 2.34 2.47 1hlsA12 ASN 18 H 0.11 0.26 -0.29 -0.55 8.53 8.07 1hlsA12 ASN 18 HA 0.01 0.12 0.50 -0.75 4.76 4.63 1hlsA12 ASN 18 HB2 0.04 0.05 0.01 -0.04 2.88 2.93 1hlsA12 ASN 18 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.86 1hlsA12 ASN 18 HD21 0.11 0.01 0.05 -0.04 7.03 7.16 1hlsA12 ASN 18 HD22 0.16 -0.05 0.03 -0.04 7.74 7.84 1hlsA12 TYR 19 H 0.23 0.28 -0.80 -0.55 8.29 7.45 1hlsA12 TYR 19 HA 0.00 0.09 0.53 -0.75 4.56 4.43 1hlsA12 TYR 19 HB2 -0.00 0.20 0.15 -0.04 3.06 3.37 1hlsA12 TYR 19 HB3 -0.00 -0.06 0.18 -0.04 2.98 3.06 1hlsA12 TYR 19 HD2 0.01 0.04 0.03 -0.04 7.15 7.19 1hlsA12 TYR 19 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1hlsA12 CYS 20 H 0.03 0.23 -0.77 -0.55 8.50 7.44 1hlsA12 CYS 20 HA 0.04 0.09 0.89 -0.75 4.58 4.84 1hlsA12 CYS 20 HB2 0.00 0.13 0.09 -0.04 2.97 3.15 1hlsA12 CYS 20 HB3 0.01 -0.11 0.02 -0.04 2.97 2.85 1hlsA12 ASN 21 H 0.01 0.10 0.05 -0.55 8.53 8.14 1hlsA12 ASN 21 HA -0.01 0.11 0.19 -0.75 4.76 4.30 1hlsA12 ASN 21 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 1hlsA12 ASN 21 HB3 -0.00 -0.00 0.08 -0.04 2.79 2.82 1hlsA12 ASN 21 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1hlsA12 ASN 21 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70