============================================================================= 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 10.686 0.345 6.328 -99.200 -91.000 TYR 19 0.840 1.758 -1.826 -2.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A4 GLY 1 HA2 0.00 0.01 0.18 -0.51 4.01 3.70 1sf1A4 GLY 1 HA3 0.00 -0.08 0.22 -0.51 4.01 3.65 1sf1A4 ILE 2 H 0.00 0.13 0.01 -0.55 8.25 7.84 1sf1A4 ILE 2 HA 0.00 0.20 0.66 -0.75 4.18 4.30 1sf1A4 ILE 2 HB 0.00 -0.03 0.14 -0.04 1.89 1.97 1sf1A4 ILE 2 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.36 1sf1A4 ILE 2 HG13 0.00 0.00 0.01 -0.04 1.21 1.19 1sf1A4 ILE 2 HG23 0.00 0.01 0.05 -0.04 0.93 0.95 1sf1A4 ILE 2 HD13 0.00 0.03 -0.10 -0.04 0.88 0.77 1sf1A4 VAL 3 H 0.01 0.37 -0.62 -0.55 8.24 7.45 1sf1A4 VAL 3 HA 0.01 -0.00 0.45 -0.75 4.13 3.83 1sf1A4 VAL 3 HB 0.01 0.14 0.05 -0.04 2.12 2.27 1sf1A4 VAL 3 HG13 0.01 -0.05 -0.12 -0.04 0.97 0.78 1sf1A4 VAL 3 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1sf1A4 GLU 4 H 0.01 0.10 0.08 -0.55 8.60 8.25 1sf1A4 GLU 4 HA 0.01 0.10 0.50 -0.75 4.29 4.14 1sf1A4 GLU 4 HB2 0.01 0.11 -0.34 -0.04 2.09 1.83 1sf1A4 GLU 4 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 1sf1A4 GLU 4 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1sf1A4 GLU 4 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1sf1A4 GLN 5 H 0.02 -0.11 0.08 -0.55 8.47 7.91 1sf1A4 GLN 5 HA 0.03 0.23 0.70 -0.75 4.36 4.57 1sf1A4 GLN 5 HB2 0.03 -0.12 -0.10 -0.04 2.15 1.91 1sf1A4 GLN 5 HB3 0.03 0.07 -0.00 -0.04 2.02 2.08 1sf1A4 GLN 5 HG2 0.02 -0.32 -0.60 -0.04 2.40 1.46 1sf1A4 GLN 5 HG3 0.02 0.01 -0.12 -0.04 2.39 2.26 1sf1A4 GLN 5 HE21 0.01 -0.11 -0.07 -0.04 6.97 6.76 1sf1A4 GLN 5 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 1sf1A4 CYS 6 H 0.02 -0.12 0.08 -0.55 8.50 7.93 1sf1A4 CYS 6 HA 0.02 -0.08 0.32 -0.75 4.58 4.09 1sf1A4 CYS 6 HB2 0.03 0.21 -0.38 -0.04 2.97 2.79 1sf1A4 CYS 6 HB3 0.02 0.00 0.12 -0.04 2.97 3.07 1sf1A4 CYS 7 H 0.03 -0.13 0.03 -0.55 8.50 7.89 1sf1A4 CYS 7 HA 0.09 0.17 0.51 -0.75 4.58 4.59 1sf1A4 CYS 7 HB2 0.03 -0.12 -0.22 -0.04 2.97 2.63 1sf1A4 CYS 7 HB3 0.03 0.02 -0.07 -0.04 2.97 2.92 1sf1A4 THR 8 H 0.03 -0.03 0.02 -0.55 8.28 7.75 1sf1A4 THR 8 HA 0.02 0.18 0.71 -0.75 4.39 4.55 1sf1A4 THR 8 HB 0.02 -0.00 0.17 -0.04 4.32 4.46 1sf1A4 THR 8 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1sf1A4 SER 9 H 0.02 0.15 -0.10 -0.55 8.46 7.98 1sf1A4 SER 9 HA 0.01 0.10 0.39 -0.75 4.49 4.24 1sf1A4 SER 9 HB2 0.01 0.15 0.30 -0.04 3.95 4.37 1sf1A4 SER 9 HB3 0.02 -0.25 -0.33 -0.04 3.93 3.32 1sf1A4 ILE 10 H 0.01 0.03 -0.03 -0.55 8.25 7.72 1sf1A4 ILE 10 HA 0.01 0.01 0.35 -0.75 4.18 3.80 1sf1A4 ILE 10 HB 0.01 -0.03 -0.44 -0.04 1.89 1.40 1sf1A4 ILE 10 HG12 0.01 -0.08 0.08 -0.04 1.49 1.47 1sf1A4 ILE 10 HG13 0.01 0.01 0.27 -0.04 1.21 1.46 1sf1A4 ILE 10 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1sf1A4 ILE 10 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 1sf1A4 CYS 11 H -0.01 0.27 0.12 -0.55 8.50 8.33 1sf1A4 CYS 11 HA 0.00 0.14 0.72 -0.75 4.58 4.69 1sf1A4 CYS 11 HB2 -0.03 -0.13 -0.29 -0.04 2.97 2.48 1sf1A4 CYS 11 HB3 -0.13 0.04 -0.07 -0.04 2.97 2.76 1sf1A4 SER 12 H -0.02 0.16 0.12 -0.55 8.46 8.18 1sf1A4 SER 12 HA -0.19 0.29 0.89 -0.75 4.49 4.72 1sf1A4 SER 12 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1sf1A4 SER 12 HB3 -1.03 -0.11 0.14 -0.04 3.93 2.90 1sf1A4 LEU 13 H -0.46 0.25 0.17 -0.55 8.37 7.78 1sf1A4 LEU 13 HA -0.21 -0.01 0.43 -0.75 4.35 3.81 1sf1A4 LEU 13 HB2 -0.31 0.02 0.17 -0.04 1.64 1.47 1sf1A4 LEU 13 HB3 -0.21 0.10 -0.05 -0.04 1.64 1.44 1sf1A4 LEU 13 HG -0.11 -0.12 0.14 -0.04 1.64 1.50 1sf1A4 LEU 13 HD13 -0.12 0.01 0.05 -0.04 0.93 0.84 1sf1A4 LEU 13 HD23 -0.07 0.03 0.02 -0.04 0.89 0.83 1sf1A4 TYR 14 H -0.95 -0.02 -0.56 -0.55 8.29 6.20 1sf1A4 TYR 14 HA -0.03 0.08 0.27 -0.75 4.56 4.14 1sf1A4 TYR 14 HB2 -0.03 -0.01 -0.07 -0.04 3.06 2.90 1sf1A4 TYR 14 HB3 -0.02 0.07 0.06 -0.04 2.98 3.05 1sf1A4 TYR 14 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1sf1A4 TYR 14 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1sf1A4 GLN 15 H -0.06 0.27 -0.56 -0.55 8.47 7.56 1sf1A4 GLN 15 HA 0.01 0.23 0.79 -0.75 4.36 4.63 1sf1A4 GLN 15 HB2 0.01 -0.14 -0.13 -0.04 2.15 1.85 1sf1A4 GLN 15 HB3 -0.05 -0.00 -0.08 -0.04 2.02 1.84 1sf1A4 GLN 15 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 1sf1A4 GLN 15 HG3 0.01 0.06 0.09 -0.04 2.39 2.51 1sf1A4 GLN 15 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1sf1A4 GLN 15 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 1sf1A4 LEU 16 H -0.13 0.01 -0.02 -0.55 8.37 7.68 1sf1A4 LEU 16 HA -0.16 0.10 0.52 -0.75 4.35 4.06 1sf1A4 LEU 16 HB2 -0.16 -0.00 0.21 -0.04 1.64 1.66 1sf1A4 LEU 16 HB3 -0.10 -0.14 0.20 -0.04 1.64 1.57 1sf1A4 LEU 16 HG -0.34 0.02 -0.02 -0.04 1.64 1.26 1sf1A4 LEU 16 HD13 -1.16 -0.01 -0.07 -0.04 0.93 -0.35 1sf1A4 LEU 16 HD23 -0.30 0.05 -0.35 -0.04 0.89 0.24 1sf1A4 GLU 17 H -0.04 0.10 0.11 -0.55 8.60 8.22 1sf1A4 GLU 17 HA 0.00 0.00 0.29 -0.75 4.29 3.82 1sf1A4 GLU 17 HB2 -0.01 0.03 -0.45 -0.04 2.09 1.62 1sf1A4 GLU 17 HB3 0.01 0.08 0.11 -0.04 1.99 2.14 1sf1A4 GLU 17 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.32 1sf1A4 GLU 17 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.28 1sf1A4 ASN 18 H 0.05 -0.33 -0.69 -0.55 8.53 7.02 1sf1A4 ASN 18 HA 0.05 0.04 0.43 -0.75 4.76 4.52 1sf1A4 ASN 18 HB2 0.04 0.22 -0.19 -0.04 2.88 2.92 1sf1A4 ASN 18 HB3 0.09 0.04 -0.04 -0.04 2.79 2.84 1sf1A4 ASN 18 HD21 0.05 0.08 -0.00 -0.04 7.03 7.11 1sf1A4 ASN 18 HD22 0.04 -0.05 -0.00 -0.04 7.74 7.68 1sf1A4 TYR 19 H 0.18 -0.04 -0.02 -0.55 8.29 7.86 1sf1A4 TYR 19 HA -0.01 0.12 0.34 -0.75 4.56 4.26 1sf1A4 TYR 19 HB2 -0.01 -0.17 0.11 -0.04 3.06 2.95 1sf1A4 TYR 19 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.92 1sf1A4 TYR 19 HD2 -0.01 -0.00 -0.00 -0.04 7.15 7.09 1sf1A4 TYR 19 HE2 -0.01 0.05 -0.00 -0.04 6.85 6.86 1sf1A4 CYS 20 H 0.10 -0.14 -0.93 -0.55 8.50 6.99 1sf1A4 CYS 20 HA 0.02 0.09 0.38 -0.75 4.58 4.32 1sf1A4 CYS 20 HB2 0.02 0.00 0.06 -0.04 2.97 3.00 1sf1A4 CYS 20 HB3 0.01 0.20 -0.04 -0.04 2.97 3.10 1sf1A4 ASN 21 H 0.02 0.25 -0.08 -0.55 8.53 8.19 1sf1A4 ASN 21 HA 0.02 0.24 0.70 -0.75 4.76 4.96 1sf1A4 ASN 21 HB2 0.01 0.03 -0.01 -0.04 2.88 2.88 1sf1A4 ASN 21 HB3 0.02 -0.07 -0.31 -0.04 2.79 2.38 1sf1A4 ASN 21 HD21 0.01 -0.02 0.01 -0.04 7.03 7.00 1sf1A4 ASN 21 HD22 0.02 0.02 0.04 -0.04 7.74 7.77