============================================================================= 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 0.204 -7.554 9.467 -99.200 -91.000 TYR 19 0.840 -5.102 1.164 2.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA4 GLY 1 HA2 0.01 0.06 0.15 -0.51 4.01 3.72 1hlsA4 GLY 1 HA3 0.05 -0.07 0.21 -0.51 4.01 3.69 1hlsA4 ILE 2 H 0.17 0.14 0.09 -0.55 8.25 8.10 1hlsA4 ILE 2 HA 0.06 0.20 0.59 -0.75 4.18 4.27 1hlsA4 ILE 2 HB 0.36 0.07 0.02 -0.04 1.89 2.29 1hlsA4 ILE 2 HG12 0.05 -0.06 -0.08 -0.04 1.49 1.37 1hlsA4 ILE 2 HG13 0.06 0.03 -0.01 -0.04 1.21 1.25 1hlsA4 ILE 2 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 1hlsA4 ILE 2 HD13 0.17 -0.01 -0.36 -0.04 0.88 0.64 1hlsA4 VAL 3 H 0.07 0.14 0.01 -0.55 8.24 7.90 1hlsA4 VAL 3 HA -0.00 0.03 0.40 -0.75 4.13 3.79 1hlsA4 VAL 3 HB 0.02 0.07 0.05 -0.04 2.12 2.22 1hlsA4 VAL 3 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1hlsA4 VAL 3 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 1hlsA4 GLU 4 H 0.02 0.20 -0.66 -0.55 8.60 7.62 1hlsA4 GLU 4 HA 0.01 0.05 0.50 -0.75 4.29 4.09 1hlsA4 GLU 4 HB2 0.01 0.12 -0.01 -0.04 2.09 2.17 1hlsA4 GLU 4 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 1hlsA4 GLU 4 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1hlsA4 GLU 4 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1hlsA4 GLN 5 H 0.01 0.17 -0.80 -0.55 8.47 7.30 1hlsA4 GLN 5 HA 0.01 0.13 0.59 -0.75 4.36 4.34 1hlsA4 GLN 5 HB2 0.02 0.06 -0.15 -0.04 2.15 2.04 1hlsA4 GLN 5 HB3 0.02 -0.10 -0.06 -0.04 2.02 1.84 1hlsA4 GLN 5 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.28 1hlsA4 GLN 5 HG3 0.01 0.10 0.13 -0.04 2.39 2.60 1hlsA4 GLN 5 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1hlsA4 GLN 5 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1hlsA4 CYS 6 H 0.01 0.39 0.13 -0.55 8.50 8.49 1hlsA4 CYS 6 HA 0.01 -0.12 0.54 -0.75 4.58 4.25 1hlsA4 CYS 6 HB2 -0.00 -0.02 0.09 -0.04 2.97 3.00 1hlsA4 CYS 6 HB3 -0.01 0.07 -0.04 -0.04 2.97 2.95 1hlsA4 CYS 7 H -0.00 0.04 0.03 -0.55 8.50 8.01 1hlsA4 CYS 7 HA -0.01 0.12 0.58 -0.75 4.58 4.52 1hlsA4 CYS 7 HB2 -0.01 -0.08 0.14 -0.04 2.97 2.98 1hlsA4 CYS 7 HB3 -0.00 0.22 0.31 -0.04 2.97 3.46 1hlsA4 THR 8 H 0.00 0.11 0.02 -0.55 8.28 7.86 1hlsA4 THR 8 HA 0.00 0.01 0.32 -0.75 4.39 3.96 1hlsA4 THR 8 HB 0.00 0.03 -0.10 -0.04 4.32 4.21 1hlsA4 THR 8 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1hlsA4 SER 9 H 0.01 -0.01 -0.58 -0.55 8.46 7.32 1hlsA4 SER 9 HA 0.00 0.18 0.79 -0.75 4.49 4.71 1hlsA4 SER 9 HB2 0.01 -0.08 -0.08 -0.04 3.95 3.76 1hlsA4 SER 9 HB3 0.01 0.03 0.09 -0.04 3.93 4.03 1hlsA4 ILE 10 H 0.01 0.08 0.11 -0.55 8.25 7.90 1hlsA4 ILE 10 HA 0.01 0.27 1.07 -0.75 4.18 4.77 1hlsA4 ILE 10 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 1hlsA4 ILE 10 HG12 0.00 0.19 -0.13 -0.04 1.49 1.52 1hlsA4 ILE 10 HG13 0.01 -0.06 -0.15 -0.04 1.21 0.97 1hlsA4 ILE 10 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 1hlsA4 ILE 10 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1hlsA4 CYS 11 H 0.01 0.14 0.15 -0.55 8.50 8.25 1hlsA4 CYS 11 HA 0.02 0.18 0.75 -0.75 4.58 4.78 1hlsA4 CYS 11 HB2 0.02 -0.05 0.05 -0.04 2.97 2.95 1hlsA4 CYS 11 HB3 0.01 -0.02 -0.40 -0.04 2.97 2.53 1hlsA4 SER 12 H 0.05 0.09 0.16 -0.55 8.46 8.20 1hlsA4 SER 12 HA 0.04 0.28 0.78 -0.75 4.49 4.84 1hlsA4 SER 12 HB2 0.09 -0.15 0.15 -0.04 3.95 4.01 1hlsA4 SER 12 HB3 0.06 0.15 0.08 -0.04 3.93 4.18 1hlsA4 LEU 13 H 0.06 0.24 0.17 -0.55 8.37 8.29 1hlsA4 LEU 13 HA 0.03 0.11 0.43 -0.75 4.35 4.17 1hlsA4 LEU 13 HB2 0.05 0.01 0.16 -0.04 1.64 1.81 1hlsA4 LEU 13 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 1hlsA4 LEU 13 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1hlsA4 LEU 13 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1hlsA4 LEU 13 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1hlsA4 TYR 14 H 0.16 0.03 -0.37 -0.55 8.29 7.56 1hlsA4 TYR 14 HA 0.02 0.14 0.41 -0.75 4.56 4.37 1hlsA4 TYR 14 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 1hlsA4 TYR 14 HB3 0.01 -0.05 0.02 -0.04 2.98 2.92 1hlsA4 TYR 14 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.11 1hlsA4 TYR 14 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1hlsA4 GLN 15 H 0.02 0.27 -0.43 -0.55 8.47 7.78 1hlsA4 GLN 15 HA -0.28 0.13 0.48 -0.75 4.36 3.94 1hlsA4 GLN 15 HB2 -0.00 0.19 0.16 -0.04 2.15 2.45 1hlsA4 GLN 15 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.95 1hlsA4 GLN 15 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 1hlsA4 GLN 15 HG3 0.01 -0.06 0.06 -0.04 2.39 2.37 1hlsA4 GLN 15 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1hlsA4 GLN 15 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.69 1hlsA4 LEU 16 H 0.00 0.23 -0.10 -0.55 8.37 7.96 1hlsA4 LEU 16 HA 0.19 0.02 0.35 -0.75 4.35 4.15 1hlsA4 LEU 16 HB2 0.02 0.11 -0.00 -0.04 1.64 1.73 1hlsA4 LEU 16 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 1hlsA4 LEU 16 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1hlsA4 LEU 16 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1hlsA4 LEU 16 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1hlsA4 GLU 17 H -0.06 0.12 -1.11 -0.55 8.60 7.00 1hlsA4 GLU 17 HA 0.02 0.04 0.35 -0.75 4.29 3.95 1hlsA4 GLU 17 HB2 -0.16 0.36 0.12 -0.04 2.09 2.36 1hlsA4 GLU 17 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1hlsA4 GLU 17 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.33 1hlsA4 GLU 17 HG3 0.10 0.04 0.10 -0.04 2.34 2.54 1hlsA4 ASN 18 H -0.12 0.45 -0.24 -0.55 8.53 8.08 1hlsA4 ASN 18 HA -0.10 0.06 0.42 -0.75 4.76 4.39 1hlsA4 ASN 18 HB2 -0.19 0.01 0.04 -0.04 2.88 2.70 1hlsA4 ASN 18 HB3 -0.19 -0.03 0.07 -0.04 2.79 2.59 1hlsA4 ASN 18 HD21 -0.14 -0.03 0.02 -0.04 7.03 6.84 1hlsA4 ASN 18 HD22 -0.19 -0.03 0.03 -0.04 7.74 7.51 1hlsA4 TYR 19 H 0.10 0.26 -0.60 -0.55 8.29 7.50 1hlsA4 TYR 19 HA -0.03 0.04 0.44 -0.75 4.56 4.25 1hlsA4 TYR 19 HB2 -0.03 0.20 0.15 -0.04 3.06 3.33 1hlsA4 TYR 19 HB3 -0.02 -0.05 0.14 -0.04 2.98 3.01 1hlsA4 TYR 19 HD2 -0.03 0.02 0.02 -0.04 7.15 7.12 1hlsA4 TYR 19 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.72 1hlsA4 CYS 20 H 0.02 0.38 -0.77 -0.55 8.50 7.58 1hlsA4 CYS 20 HA 0.04 0.06 0.83 -0.75 4.58 4.76 1hlsA4 CYS 20 HB2 0.02 0.14 0.16 -0.04 2.97 3.25 1hlsA4 CYS 20 HB3 0.02 -0.03 0.01 -0.04 2.97 2.93 1hlsA4 ASN 21 H 0.02 0.12 0.05 -0.55 8.53 8.18 1hlsA4 ASN 21 HA -0.00 0.26 0.66 -0.75 4.76 4.92 1hlsA4 ASN 21 HB2 0.00 0.05 -0.06 -0.04 2.88 2.83 1hlsA4 ASN 21 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 1hlsA4 ASN 21 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1hlsA4 ASN 21 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.68