============================================================================= 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 0.382 -8.296 9.378 -99.200 -91.000 TYR 19 0.840 -4.527 0.822 3.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsA17 GLY 1 HA2 0.04 0.00 0.15 -0.51 4.01 3.70 1hlsA17 GLY 1 HA3 0.04 -0.07 0.13 -0.51 4.01 3.61 1hlsA17 ILE 2 H 0.17 0.11 0.09 -0.55 8.25 8.07 1hlsA17 ILE 2 HA 0.06 0.24 0.63 -0.75 4.18 4.35 1hlsA17 ILE 2 HB 0.36 0.05 0.07 -0.04 1.89 2.34 1hlsA17 ILE 2 HG12 0.02 -0.05 -0.05 -0.04 1.49 1.37 1hlsA17 ILE 2 HG13 0.07 0.07 -0.02 -0.04 1.21 1.29 1hlsA17 ILE 2 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 1hlsA17 ILE 2 HD13 0.20 -0.02 -0.29 -0.04 0.88 0.74 1hlsA17 VAL 3 H 0.05 0.11 0.05 -0.55 8.24 7.89 1hlsA17 VAL 3 HA -0.01 0.02 0.37 -0.75 4.13 3.76 1hlsA17 VAL 3 HB 0.02 0.02 0.04 -0.04 2.12 2.16 1hlsA17 VAL 3 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1hlsA17 VAL 3 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 1hlsA17 GLU 4 H 0.02 0.09 -0.81 -0.55 8.60 7.36 1hlsA17 GLU 4 HA 0.01 0.07 0.54 -0.75 4.29 4.15 1hlsA17 GLU 4 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 1hlsA17 GLU 4 HB3 0.01 0.10 0.14 -0.04 1.99 2.21 1hlsA17 GLU 4 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1hlsA17 GLU 4 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1hlsA17 GLN 5 H 0.01 0.18 -0.69 -0.55 8.47 7.42 1hlsA17 GLN 5 HA 0.01 0.03 0.38 -0.75 4.36 4.02 1hlsA17 GLN 5 HB2 0.02 0.04 -0.32 -0.04 2.15 1.85 1hlsA17 GLN 5 HB3 0.01 -0.08 -0.06 -0.04 2.02 1.84 1hlsA17 GLN 5 HG2 0.01 -0.07 0.08 -0.04 2.40 2.38 1hlsA17 GLN 5 HG3 0.01 0.32 0.26 -0.04 2.39 2.94 1hlsA17 GLN 5 HE21 0.01 0.02 0.03 -0.04 6.97 7.00 1hlsA17 GLN 5 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 1hlsA17 CYS 6 H 0.00 0.44 0.09 -0.55 8.50 8.49 1hlsA17 CYS 6 HA -0.00 0.05 0.36 -0.75 4.58 4.23 1hlsA17 CYS 6 HB2 -0.02 -0.07 -0.02 -0.04 2.97 2.82 1hlsA17 CYS 6 HB3 -0.02 0.02 -0.03 -0.04 2.97 2.89 1hlsA17 CYS 7 H -0.01 -0.02 -0.10 -0.55 8.50 7.83 1hlsA17 CYS 7 HA -0.01 0.08 0.49 -0.75 4.58 4.39 1hlsA17 CYS 7 HB2 -0.02 -0.09 0.12 -0.04 2.97 2.94 1hlsA17 CYS 7 HB3 -0.01 0.27 0.35 -0.04 2.97 3.54 1hlsA17 THR 8 H -0.00 0.17 0.07 -0.55 8.28 7.97 1hlsA17 THR 8 HA -0.00 -0.02 0.33 -0.75 4.39 3.95 1hlsA17 THR 8 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 1hlsA17 THR 8 HG23 0.00 0.00 0.06 -0.04 1.22 1.25 1hlsA17 SER 9 H 0.00 0.09 -0.35 -0.55 8.46 7.66 1hlsA17 SER 9 HA 0.00 0.14 0.87 -0.75 4.49 4.75 1hlsA17 SER 9 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 1hlsA17 SER 9 HB3 0.01 -0.12 0.16 -0.04 3.93 3.94 1hlsA17 ILE 10 H 0.00 0.01 0.16 -0.55 8.25 7.87 1hlsA17 ILE 10 HA 0.00 0.22 0.74 -0.75 4.18 4.39 1hlsA17 ILE 10 HB 0.01 -0.05 0.10 -0.04 1.89 1.90 1hlsA17 ILE 10 HG12 0.00 0.09 -0.01 -0.04 1.49 1.53 1hlsA17 ILE 10 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 1hlsA17 ILE 10 HG23 0.01 0.01 0.08 -0.04 0.93 0.98 1hlsA17 ILE 10 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1hlsA17 CYS 11 H 0.01 0.14 0.18 -0.55 8.50 8.28 1hlsA17 CYS 11 HA 0.02 0.20 0.76 -0.75 4.58 4.81 1hlsA17 CYS 11 HB2 0.02 -0.20 0.17 -0.04 2.97 2.92 1hlsA17 CYS 11 HB3 0.01 0.12 -0.30 -0.04 2.97 2.75 1hlsA17 SER 12 H 0.04 0.11 0.19 -0.55 8.46 8.25 1hlsA17 SER 12 HA 0.04 0.31 0.94 -0.75 4.49 5.02 1hlsA17 SER 12 HB2 0.10 -0.11 0.15 -0.04 3.95 4.04 1hlsA17 SER 12 HB3 0.06 0.15 0.05 -0.04 3.93 4.15 1hlsA17 LEU 13 H 0.05 0.25 0.17 -0.55 8.37 8.30 1hlsA17 LEU 13 HA 0.03 0.12 0.49 -0.75 4.35 4.24 1hlsA17 LEU 13 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 1hlsA17 LEU 13 HB3 0.05 0.05 0.05 -0.04 1.64 1.76 1hlsA17 LEU 13 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1hlsA17 LEU 13 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1hlsA17 LEU 13 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1hlsA17 TYR 14 H 0.16 -0.01 -0.56 -0.55 8.29 7.33 1hlsA17 TYR 14 HA 0.02 0.19 0.55 -0.75 4.56 4.57 1hlsA17 TYR 14 HB2 0.01 0.04 0.04 -0.04 3.06 3.11 1hlsA17 TYR 14 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 1hlsA17 TYR 14 HD2 0.01 -0.00 -0.00 -0.04 7.15 7.11 1hlsA17 TYR 14 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 1hlsA17 GLN 15 H 0.01 0.19 -0.18 -0.55 8.47 7.95 1hlsA17 GLN 15 HA -0.29 0.15 0.48 -0.75 4.36 3.95 1hlsA17 GLN 15 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 1hlsA17 GLN 15 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1hlsA17 GLN 15 HG2 0.02 -0.11 0.03 -0.04 2.40 2.29 1hlsA17 GLN 15 HG3 0.02 -0.02 0.07 -0.04 2.39 2.42 1hlsA17 GLN 15 HE21 0.02 -0.00 0.00 -0.04 6.97 6.96 1hlsA17 GLN 15 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 1hlsA17 LEU 16 H -0.00 0.18 -0.20 -0.55 8.37 7.80 1hlsA17 LEU 16 HA 0.17 0.07 0.42 -0.75 4.35 4.25 1hlsA17 LEU 16 HB2 0.01 0.10 -0.01 -0.04 1.64 1.69 1hlsA17 LEU 16 HB3 -0.02 0.03 0.08 -0.04 1.64 1.69 1hlsA17 LEU 16 HG -0.01 0.04 0.03 -0.04 1.64 1.66 1hlsA17 LEU 16 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 1hlsA17 LEU 16 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1hlsA17 GLU 17 H -0.05 0.13 -0.98 -0.55 8.60 7.15 1hlsA17 GLU 17 HA 0.03 0.06 0.39 -0.75 4.29 4.02 1hlsA17 GLU 17 HB2 -0.11 0.29 0.11 -0.04 2.09 2.33 1hlsA17 GLU 17 HB3 0.04 -0.02 0.06 -0.04 1.99 2.04 1hlsA17 GLU 17 HG2 0.06 -0.03 0.04 -0.04 2.34 2.37 1hlsA17 GLU 17 HG3 0.10 0.13 0.26 -0.04 2.34 2.78 1hlsA17 ASN 18 H -0.07 0.35 -0.45 -0.55 8.53 7.82 1hlsA17 ASN 18 HA -0.08 0.12 0.52 -0.75 4.76 4.58 1hlsA17 ASN 18 HB2 -0.15 0.09 0.14 -0.04 2.88 2.92 1hlsA17 ASN 18 HB3 -0.20 -0.03 -0.06 -0.04 2.79 2.47 1hlsA17 ASN 18 HD21 -0.13 -0.00 0.02 -0.04 7.03 6.88 1hlsA17 ASN 18 HD22 -0.08 -0.02 0.01 -0.04 7.74 7.61 1hlsA17 TYR 19 H 0.15 0.28 -0.48 -0.55 8.29 7.69 1hlsA17 TYR 19 HA -0.03 0.06 0.47 -0.75 4.56 4.32 1hlsA17 TYR 19 HB2 -0.03 0.18 0.14 -0.04 3.06 3.31 1hlsA17 TYR 19 HB3 -0.02 -0.04 0.11 -0.04 2.98 2.99 1hlsA17 TYR 19 HD2 -0.03 0.03 0.03 -0.04 7.15 7.14 1hlsA17 TYR 19 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.74 1hlsA17 CYS 20 H 0.03 0.24 -0.79 -0.55 8.50 7.43 1hlsA17 CYS 20 HA 0.04 0.04 0.79 -0.75 4.58 4.70 1hlsA17 CYS 20 HB2 0.02 0.15 0.12 -0.04 2.97 3.22 1hlsA17 CYS 20 HB3 0.02 0.01 -0.00 -0.04 2.97 2.96 1hlsA17 ASN 21 H 0.02 0.06 0.04 -0.55 8.53 8.11 1hlsA17 ASN 21 HA -0.01 0.17 0.29 -0.75 4.76 4.46 1hlsA17 ASN 21 HB2 -0.00 0.01 0.06 -0.04 2.88 2.91 1hlsA17 ASN 21 HB3 0.00 0.03 0.04 -0.04 2.79 2.82 1hlsA17 ASN 21 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1hlsA17 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72