============================================================================= 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 0.217 -7.370 10.400 -99.200 -91.000 TYR 19 0.840 -4.791 0.702 3.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA2 GLY 1 HA2 0.06 0.07 0.15 -0.51 4.01 3.78 1hlsA2 GLY 1 HA3 0.10 -0.04 0.22 -0.51 4.01 3.79 1hlsA2 ILE 2 H 0.18 0.21 0.07 -0.55 8.25 8.15 1hlsA2 ILE 2 HA 0.04 0.20 0.63 -0.75 4.18 4.30 1hlsA2 ILE 2 HB 0.06 -0.00 0.10 -0.04 1.89 2.01 1hlsA2 ILE 2 HG12 -0.01 -0.05 -0.20 -0.04 1.49 1.19 1hlsA2 ILE 2 HG13 0.05 0.03 -0.05 -0.04 1.21 1.20 1hlsA2 ILE 2 HG23 0.25 0.04 -0.02 -0.04 0.93 1.16 1hlsA2 ILE 2 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.75 1hlsA2 VAL 3 H 0.03 0.22 -0.65 -0.55 8.24 7.29 1hlsA2 VAL 3 HA -0.02 0.12 0.61 -0.75 4.13 4.09 1hlsA2 VAL 3 HB 0.00 0.08 0.01 -0.04 2.12 2.17 1hlsA2 VAL 3 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 1hlsA2 VAL 3 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1hlsA2 GLU 4 H 0.01 0.29 -0.09 -0.55 8.60 8.26 1hlsA2 GLU 4 HA 0.00 0.10 0.46 -0.75 4.29 4.10 1hlsA2 GLU 4 HB2 0.01 0.10 0.07 -0.04 2.09 2.22 1hlsA2 GLU 4 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1hlsA2 GLU 4 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 1hlsA2 GLU 4 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 1hlsA2 GLN 5 H 0.00 -0.06 -0.97 -0.55 8.47 6.89 1hlsA2 GLN 5 HA 0.00 0.23 0.81 -0.75 4.36 4.64 1hlsA2 GLN 5 HB2 0.01 -0.04 -0.05 -0.04 2.15 2.03 1hlsA2 GLN 5 HB3 0.00 0.00 -0.05 -0.04 2.02 1.93 1hlsA2 GLN 5 HG2 0.00 0.12 -0.36 -0.04 2.40 2.12 1hlsA2 GLN 5 HG3 0.00 0.01 -0.11 -0.04 2.39 2.25 1hlsA2 GLN 5 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1hlsA2 GLN 5 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1hlsA2 CYS 6 H -0.00 0.08 0.00 -0.55 8.50 8.04 1hlsA2 CYS 6 HA -0.00 0.19 0.76 -0.75 4.58 4.77 1hlsA2 CYS 6 HB2 -0.01 0.20 0.24 -0.04 2.97 3.35 1hlsA2 CYS 6 HB3 -0.02 -0.03 0.03 -0.04 2.97 2.91 1hlsA2 CYS 7 H -0.01 0.20 0.16 -0.55 8.50 8.31 1hlsA2 CYS 7 HA -0.01 0.11 0.58 -0.75 4.58 4.50 1hlsA2 CYS 7 HB2 -0.02 -0.08 0.12 -0.04 2.97 2.95 1hlsA2 CYS 7 HB3 -0.01 0.26 0.24 -0.04 2.97 3.42 1hlsA2 THR 8 H -0.00 0.09 -0.16 -0.55 8.28 7.66 1hlsA2 THR 8 HA -0.00 0.03 0.34 -0.75 4.39 4.00 1hlsA2 THR 8 HB -0.00 -0.01 -0.06 -0.04 4.32 4.21 1hlsA2 THR 8 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 1hlsA2 SER 9 H -0.00 0.08 -0.68 -0.55 8.46 7.31 1hlsA2 SER 9 HA -0.00 0.13 0.59 -0.75 4.49 4.45 1hlsA2 SER 9 HB2 0.00 -0.08 -0.29 -0.04 3.95 3.55 1hlsA2 SER 9 HB3 0.00 0.13 -0.07 -0.04 3.93 3.96 1hlsA2 ILE 10 H 0.00 0.06 0.13 -0.55 8.25 7.88 1hlsA2 ILE 10 HA 0.00 0.15 0.70 -0.75 4.18 4.28 1hlsA2 ILE 10 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1hlsA2 ILE 10 HG12 0.00 0.07 -0.02 -0.04 1.49 1.50 1hlsA2 ILE 10 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 1hlsA2 ILE 10 HG23 0.01 -0.01 0.06 -0.04 0.93 0.94 1hlsA2 ILE 10 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 1hlsA2 CYS 11 H 0.00 0.11 0.20 -0.55 8.50 8.27 1hlsA2 CYS 11 HA 0.01 0.22 0.87 -0.75 4.58 4.93 1hlsA2 CYS 11 HB2 0.01 -0.20 0.16 -0.04 2.97 2.90 1hlsA2 CYS 11 HB3 0.00 0.19 -0.13 -0.04 2.97 3.00 1hlsA2 SER 12 H 0.02 0.14 0.17 -0.55 8.46 8.24 1hlsA2 SER 12 HA 0.04 0.26 0.90 -0.75 4.49 4.94 1hlsA2 SER 12 HB2 0.09 -0.05 0.13 -0.04 3.95 4.08 1hlsA2 SER 12 HB3 0.06 0.13 0.05 -0.04 3.93 4.12 1hlsA2 LEU 13 H 0.06 0.25 0.18 -0.55 8.37 8.31 1hlsA2 LEU 13 HA 0.04 0.13 0.44 -0.75 4.35 4.21 1hlsA2 LEU 13 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 1hlsA2 LEU 13 HB3 0.07 0.03 0.01 -0.04 1.64 1.70 1hlsA2 LEU 13 HG 0.05 -0.04 0.04 -0.04 1.64 1.66 1hlsA2 LEU 13 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1hlsA2 LEU 13 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1hlsA2 TYR 14 H 0.17 0.06 -0.27 -0.55 8.29 7.70 1hlsA2 TYR 14 HA 0.02 0.11 0.36 -0.75 4.56 4.30 1hlsA2 TYR 14 HB2 0.01 0.04 0.08 -0.04 3.06 3.15 1hlsA2 TYR 14 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 1hlsA2 TYR 14 HD2 0.01 -0.01 0.06 -0.04 7.15 7.16 1hlsA2 TYR 14 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 1hlsA2 GLN 15 H -0.01 0.23 -0.45 -0.55 8.47 7.70 1hlsA2 GLN 15 HA -0.34 0.11 0.50 -0.75 4.36 3.87 1hlsA2 GLN 15 HB2 -0.02 0.14 0.10 -0.04 2.15 2.32 1hlsA2 GLN 15 HB3 -0.05 0.01 0.05 -0.04 2.02 1.98 1hlsA2 GLN 15 HG2 -0.18 -0.10 -0.03 -0.04 2.40 2.05 1hlsA2 GLN 15 HG3 -0.04 -0.05 0.07 -0.04 2.39 2.33 1hlsA2 GLN 15 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 1hlsA2 GLN 15 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1hlsA2 LEU 16 H 0.04 0.23 -0.28 -0.55 8.37 7.81 1hlsA2 LEU 16 HA 0.27 0.08 0.56 -0.75 4.35 4.51 1hlsA2 LEU 16 HB2 0.06 0.08 0.12 -0.04 1.64 1.85 1hlsA2 LEU 16 HB3 0.06 0.01 0.11 -0.04 1.64 1.78 1hlsA2 LEU 16 HG 0.03 0.03 0.00 -0.04 1.64 1.66 1hlsA2 LEU 16 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 1hlsA2 LEU 16 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1hlsA2 GLU 17 H 0.05 0.26 -0.56 -0.55 8.60 7.81 1hlsA2 GLU 17 HA 0.08 0.06 0.35 -0.75 4.29 4.03 1hlsA2 GLU 17 HB2 0.16 0.21 0.11 -0.04 2.09 2.53 1hlsA2 GLU 17 HB3 0.12 -0.03 0.01 -0.04 1.99 2.05 1hlsA2 GLU 17 HG2 0.10 -0.01 -0.04 -0.04 2.34 2.35 1hlsA2 GLU 17 HG3 0.19 0.02 0.02 -0.04 2.34 2.53 1hlsA2 ASN 18 H -0.02 0.23 -0.45 -0.55 8.53 7.75 1hlsA2 ASN 18 HA -0.06 0.06 0.40 -0.75 4.76 4.41 1hlsA2 ASN 18 HB2 -0.16 0.15 0.10 -0.04 2.88 2.93 1hlsA2 ASN 18 HB3 -0.28 -0.02 0.00 -0.04 2.79 2.45 1hlsA2 ASN 18 HD21 -0.16 0.03 0.06 -0.04 7.03 6.91 1hlsA2 ASN 18 HD22 -0.11 -0.03 0.02 -0.04 7.74 7.59 1hlsA2 TYR 19 H 0.12 0.30 -0.76 -0.55 8.29 7.40 1hlsA2 TYR 19 HA -0.01 0.08 0.55 -0.75 4.56 4.42 1hlsA2 TYR 19 HB2 -0.01 0.24 0.19 -0.04 3.06 3.45 1hlsA2 TYR 19 HB3 -0.00 -0.05 0.21 -0.04 2.98 3.09 1hlsA2 TYR 19 HD2 -0.02 0.02 0.05 -0.04 7.15 7.17 1hlsA2 TYR 19 HE2 -0.02 -0.02 -0.00 -0.04 6.85 6.76 1hlsA2 CYS 20 H 0.00 0.49 -0.62 -0.55 8.50 7.83 1hlsA2 CYS 20 HA 0.05 0.11 0.82 -0.75 4.58 4.80 1hlsA2 CYS 20 HB2 0.04 0.30 -0.02 -0.04 2.97 3.25 1hlsA2 CYS 20 HB3 0.03 -0.10 -0.07 -0.04 2.97 2.79 1hlsA2 ASN 21 H 0.02 0.16 0.04 -0.55 8.53 8.20 1hlsA2 ASN 21 HA 0.01 0.24 0.60 -0.75 4.76 4.85 1hlsA2 ASN 21 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 1hlsA2 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 1hlsA2 ASN 21 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1hlsA2 ASN 21 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67