============================================================================= 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 0.400 -7.713 9.299 -99.200 -91.000 TYR 19 0.840 -4.789 1.183 3.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA13 GLY 1 HA2 -0.07 0.03 0.16 -0.51 4.01 3.62 1hlsA13 GLY 1 HA3 0.10 -0.07 0.15 -0.51 4.01 3.69 1hlsA13 ILE 2 H 0.29 0.16 0.07 -0.55 8.25 8.23 1hlsA13 ILE 2 HA 0.03 0.26 0.59 -0.75 4.18 4.31 1hlsA13 ILE 2 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 1hlsA13 ILE 2 HG12 0.04 -0.10 -0.43 -0.04 1.49 0.96 1hlsA13 ILE 2 HG13 0.05 -0.01 -0.13 -0.04 1.21 1.08 1hlsA13 ILE 2 HG23 0.13 0.02 -0.14 -0.04 0.93 0.90 1hlsA13 ILE 2 HD13 0.18 -0.01 -0.05 -0.04 0.88 0.95 1hlsA13 VAL 3 H 0.11 0.13 -0.19 -0.55 8.24 7.75 1hlsA13 VAL 3 HA 0.01 -0.00 0.38 -0.75 4.13 3.76 1hlsA13 VAL 3 HB 0.04 0.08 -0.01 -0.04 2.12 2.18 1hlsA13 VAL 3 HG13 -0.00 0.00 0.02 -0.04 0.97 0.94 1hlsA13 VAL 3 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1hlsA13 GLU 4 H 0.03 0.23 -0.58 -0.55 8.60 7.73 1hlsA13 GLU 4 HA 0.01 0.07 0.54 -0.75 4.29 4.16 1hlsA13 GLU 4 HB2 0.01 -0.01 0.03 -0.04 2.09 2.09 1hlsA13 GLU 4 HB3 0.01 0.08 0.15 -0.04 1.99 2.19 1hlsA13 GLU 4 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1hlsA13 GLU 4 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1hlsA13 GLN 5 H 0.01 0.14 -0.74 -0.55 8.47 7.33 1hlsA13 GLN 5 HA 0.01 0.09 0.48 -0.75 4.36 4.19 1hlsA13 GLN 5 HB2 0.01 0.07 -0.35 -0.04 2.15 1.84 1hlsA13 GLN 5 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 1hlsA13 GLN 5 HG2 0.01 -0.12 0.02 -0.04 2.40 2.27 1hlsA13 GLN 5 HG3 0.01 0.06 0.12 -0.04 2.39 2.54 1hlsA13 GLN 5 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 1hlsA13 GLN 5 HE22 0.01 -0.02 0.09 -0.04 7.69 7.74 1hlsA13 CYS 6 H 0.01 0.37 0.06 -0.55 8.50 8.39 1hlsA13 CYS 6 HA 0.00 -0.02 0.46 -0.75 4.58 4.27 1hlsA13 CYS 6 HB2 0.00 0.02 0.01 -0.04 2.97 2.97 1hlsA13 CYS 6 HB3 -0.01 0.07 -0.09 -0.04 2.97 2.90 1hlsA13 CYS 7 H -0.00 0.07 0.09 -0.55 8.50 8.11 1hlsA13 CYS 7 HA -0.01 0.10 0.40 -0.75 4.58 4.32 1hlsA13 CYS 7 HB2 -0.01 -0.06 0.12 -0.04 2.97 2.98 1hlsA13 CYS 7 HB3 -0.00 0.10 0.24 -0.04 2.97 3.26 1hlsA13 THR 8 H 0.00 0.09 -0.08 -0.55 8.28 7.75 1hlsA13 THR 8 HA 0.00 0.03 0.31 -0.75 4.39 3.97 1hlsA13 THR 8 HB 0.00 0.05 -0.09 -0.04 4.32 4.24 1hlsA13 THR 8 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1hlsA13 SER 9 H 0.00 -0.05 -0.52 -0.55 8.46 7.36 1hlsA13 SER 9 HA 0.00 0.19 0.87 -0.75 4.49 4.80 1hlsA13 SER 9 HB2 0.01 -0.00 0.16 -0.04 3.95 4.07 1hlsA13 SER 9 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 1hlsA13 ILE 10 H 0.01 0.16 0.26 -0.55 8.25 8.12 1hlsA13 ILE 10 HA 0.01 0.12 0.78 -0.75 4.18 4.34 1hlsA13 ILE 10 HB 0.01 -0.08 0.01 -0.04 1.89 1.79 1hlsA13 ILE 10 HG12 0.00 0.16 0.12 -0.04 1.49 1.72 1hlsA13 ILE 10 HG13 0.00 -0.11 -0.76 -0.04 1.21 0.30 1hlsA13 ILE 10 HG23 0.01 -0.05 0.06 -0.04 0.93 0.90 1hlsA13 ILE 10 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 1hlsA13 CYS 11 H 0.01 0.12 0.13 -0.55 8.50 8.21 1hlsA13 CYS 11 HA 0.02 0.24 0.80 -0.75 4.58 4.88 1hlsA13 CYS 11 HB2 0.01 -0.06 0.11 -0.04 2.97 2.99 1hlsA13 CYS 11 HB3 0.01 -0.03 -0.51 -0.04 2.97 2.40 1hlsA13 SER 12 H 0.02 0.14 0.17 -0.55 8.46 8.25 1hlsA13 SER 12 HA 0.04 0.30 0.94 -0.75 4.49 5.01 1hlsA13 SER 12 HB2 0.09 -0.10 0.13 -0.04 3.95 4.03 1hlsA13 SER 12 HB3 0.06 0.16 -0.03 -0.04 3.93 4.08 1hlsA13 LEU 13 H 0.05 0.26 0.17 -0.55 8.37 8.31 1hlsA13 LEU 13 HA 0.04 0.10 0.44 -0.75 4.35 4.17 1hlsA13 LEU 13 HB2 0.05 0.02 0.18 -0.04 1.64 1.84 1hlsA13 LEU 13 HB3 0.06 0.06 -0.04 -0.04 1.64 1.69 1hlsA13 LEU 13 HG 0.02 0.02 0.04 -0.04 1.64 1.69 1hlsA13 LEU 13 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1hlsA13 LEU 13 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 1hlsA13 TYR 14 H 0.16 0.09 -0.21 -0.55 8.29 7.78 1hlsA13 TYR 14 HA 0.02 0.10 0.33 -0.75 4.56 4.26 1hlsA13 TYR 14 HB2 0.01 0.04 0.08 -0.04 3.06 3.15 1hlsA13 TYR 14 HB3 0.01 -0.05 0.01 -0.04 2.98 2.92 1hlsA13 TYR 14 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 1hlsA13 TYR 14 HE2 0.00 0.03 -0.03 -0.04 6.85 6.82 1hlsA13 GLN 15 H -0.01 0.25 -0.67 -0.55 8.47 7.49 1hlsA13 GLN 15 HA -0.36 0.12 0.46 -0.75 4.36 3.84 1hlsA13 GLN 15 HB2 -0.02 0.26 0.20 -0.04 2.15 2.56 1hlsA13 GLN 15 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 1hlsA13 GLN 15 HG2 -0.15 0.01 -0.02 -0.04 2.40 2.19 1hlsA13 GLN 15 HG3 -0.02 -0.14 0.09 -0.04 2.39 2.28 1hlsA13 GLN 15 HE21 -0.06 0.10 -0.09 -0.04 6.97 6.87 1hlsA13 GLN 15 HE22 -0.16 0.00 0.02 -0.04 7.69 7.51 1hlsA13 LEU 16 H 0.01 0.28 -0.03 -0.55 8.37 8.08 1hlsA13 LEU 16 HA 0.20 0.00 0.44 -0.75 4.35 4.24 1hlsA13 LEU 16 HB2 0.04 0.11 0.06 -0.04 1.64 1.81 1hlsA13 LEU 16 HB3 0.04 0.00 0.09 -0.04 1.64 1.74 1hlsA13 LEU 16 HG 0.02 0.00 0.09 -0.04 1.64 1.72 1hlsA13 LEU 16 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1hlsA13 LEU 16 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1hlsA13 GLU 17 H -0.01 0.26 -0.72 -0.55 8.60 7.59 1hlsA13 GLU 17 HA 0.05 0.03 0.36 -0.75 4.29 3.97 1hlsA13 GLU 17 HB2 0.05 0.33 0.12 -0.04 2.09 2.54 1hlsA13 GLU 17 HB3 0.10 -0.01 0.06 -0.04 1.99 2.09 1hlsA13 GLU 17 HG2 0.08 -0.03 -0.03 -0.04 2.34 2.32 1hlsA13 GLU 17 HG3 0.16 -0.05 -0.02 -0.04 2.34 2.39 1hlsA13 ASN 18 H -0.08 0.39 -0.52 -0.55 8.53 7.78 1hlsA13 ASN 18 HA -0.09 0.11 0.52 -0.75 4.76 4.55 1hlsA13 ASN 18 HB2 -0.23 0.02 0.09 -0.04 2.88 2.71 1hlsA13 ASN 18 HB3 -0.22 -0.02 0.07 -0.04 2.79 2.58 1hlsA13 ASN 18 HD21 -0.18 -0.02 0.02 -0.04 7.03 6.80 1hlsA13 ASN 18 HD22 -0.27 -0.04 0.02 -0.04 7.74 7.41 1hlsA13 TYR 19 H 0.09 0.25 -0.26 -0.55 8.29 7.82 1hlsA13 TYR 19 HA -0.02 0.07 0.47 -0.75 4.56 4.33 1hlsA13 TYR 19 HB2 -0.02 0.11 0.17 -0.04 3.06 3.27 1hlsA13 TYR 19 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.02 1hlsA13 TYR 19 HD2 -0.03 0.03 0.05 -0.04 7.15 7.17 1hlsA13 TYR 19 HE2 -0.02 -0.17 0.04 -0.04 6.85 6.65 1hlsA13 CYS 20 H 0.04 0.23 -0.86 -0.55 8.50 7.35 1hlsA13 CYS 20 HA 0.05 0.05 0.73 -0.75 4.58 4.66 1hlsA13 CYS 20 HB2 0.03 0.19 0.13 -0.04 2.97 3.28 1hlsA13 CYS 20 HB3 0.03 -0.04 -0.00 -0.04 2.97 2.92 1hlsA13 ASN 21 H 0.03 0.12 0.06 -0.55 8.53 8.19 1hlsA13 ASN 21 HA 0.01 0.14 0.22 -0.75 4.76 4.37 1hlsA13 ASN 21 HB2 0.02 0.03 0.06 -0.04 2.88 2.94 1hlsA13 ASN 21 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1hlsA13 ASN 21 HD21 0.00 0.03 0.02 -0.04 7.03 7.05 1hlsA13 ASN 21 HD22 0.00 -0.02 0.02 -0.04 7.74 7.71