============================================================================= 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 5.524 3.534 12.177 -99.200 -91.000 TYR 19 0.840 3.812 -2.474 -0.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A8 GLY 1 HA2 0.00 -0.04 0.09 -0.51 4.01 3.55 1sf1A8 GLY 1 HA3 0.00 -0.02 0.19 -0.51 4.01 3.67 1sf1A8 ILE 2 H 0.00 0.23 0.00 -0.55 8.25 7.94 1sf1A8 ILE 2 HA 0.00 0.14 0.93 -0.75 4.18 4.50 1sf1A8 ILE 2 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 1sf1A8 ILE 2 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1sf1A8 ILE 2 HG13 0.00 0.04 -0.48 -0.04 1.21 0.73 1sf1A8 ILE 2 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1sf1A8 ILE 2 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1sf1A8 VAL 3 H 0.00 0.17 0.04 -0.55 8.24 7.90 1sf1A8 VAL 3 HA 0.00 -0.01 0.36 -0.75 4.13 3.73 1sf1A8 VAL 3 HB 0.00 0.03 0.14 -0.04 2.12 2.25 1sf1A8 VAL 3 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1sf1A8 VAL 3 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1sf1A8 GLU 4 H 0.01 0.06 0.10 -0.55 8.60 8.22 1sf1A8 GLU 4 HA 0.00 0.13 0.42 -0.75 4.29 4.10 1sf1A8 GLU 4 HB2 0.01 -0.04 0.07 -0.04 2.09 2.08 1sf1A8 GLU 4 HB3 0.00 0.17 -0.20 -0.04 1.99 1.92 1sf1A8 GLU 4 HG2 0.00 0.26 -0.11 -0.04 2.34 2.45 1sf1A8 GLU 4 HG3 0.01 -0.09 -0.10 -0.04 2.34 2.12 1sf1A8 GLN 5 H 0.01 0.11 0.06 -0.55 8.47 8.10 1sf1A8 GLN 5 HA 0.01 0.12 0.57 -0.75 4.36 4.31 1sf1A8 GLN 5 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 1sf1A8 GLN 5 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1sf1A8 GLN 5 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1sf1A8 GLN 5 HG3 0.02 0.05 -0.07 -0.04 2.39 2.35 1sf1A8 GLN 5 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 1sf1A8 GLN 5 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1sf1A8 CYS 6 H 0.02 0.24 0.05 -0.55 8.50 8.26 1sf1A8 CYS 6 HA 0.04 -0.08 0.03 -0.75 4.58 3.81 1sf1A8 CYS 6 HB2 0.03 0.17 0.07 -0.04 2.97 3.21 1sf1A8 CYS 6 HB3 0.06 -0.05 0.12 -0.04 2.97 3.06 1sf1A8 CYS 7 H 0.02 0.02 -0.55 -0.55 8.50 7.44 1sf1A8 CYS 7 HA 0.01 0.11 0.57 -0.75 4.58 4.53 1sf1A8 CYS 7 HB2 0.01 0.00 0.05 -0.04 2.97 2.98 1sf1A8 CYS 7 HB3 0.01 0.16 -0.47 -0.04 2.97 2.62 1sf1A8 THR 8 H 0.01 -0.16 0.07 -0.55 8.28 7.65 1sf1A8 THR 8 HA 0.01 0.15 0.55 -0.75 4.39 4.34 1sf1A8 THR 8 HB 0.01 0.05 0.02 -0.04 4.32 4.35 1sf1A8 THR 8 HG23 0.01 -0.01 0.15 -0.04 1.22 1.33 1sf1A8 SER 9 H 0.01 -0.18 0.13 -0.55 8.46 7.88 1sf1A8 SER 9 HA 0.01 0.05 0.31 -0.75 4.49 4.10 1sf1A8 SER 9 HB2 0.01 0.22 0.48 -0.04 3.95 4.61 1sf1A8 SER 9 HB3 0.01 -0.08 -0.21 -0.04 3.93 3.61 1sf1A8 ILE 10 H 0.02 -0.04 0.10 -0.55 8.25 7.78 1sf1A8 ILE 10 HA 0.03 0.05 0.36 -0.75 4.18 3.87 1sf1A8 ILE 10 HB 0.02 0.22 -0.24 -0.04 1.89 1.85 1sf1A8 ILE 10 HG12 0.02 -0.05 -0.10 -0.04 1.49 1.32 1sf1A8 ILE 10 HG13 0.02 0.05 -0.07 -0.04 1.21 1.16 1sf1A8 ILE 10 HG23 0.02 -0.07 -0.04 -0.04 0.93 0.80 1sf1A8 ILE 10 HD13 0.02 0.01 0.03 -0.04 0.88 0.91 1sf1A8 CYS 11 H 0.04 0.20 0.09 -0.55 8.50 8.28 1sf1A8 CYS 11 HA 0.03 0.20 0.93 -0.75 4.58 4.99 1sf1A8 CYS 11 HB2 0.06 -0.04 0.13 -0.04 2.97 3.08 1sf1A8 CYS 11 HB3 0.05 0.03 0.28 -0.04 2.97 3.30 1sf1A8 SER 12 H 0.03 0.20 -0.13 -0.55 8.46 8.02 1sf1A8 SER 12 HA 0.05 0.05 0.36 -0.75 4.49 4.21 1sf1A8 SER 12 HB2 0.08 -0.10 0.02 -0.04 3.95 3.90 1sf1A8 SER 12 HB3 0.06 0.04 0.08 -0.04 3.93 4.07 1sf1A8 LEU 13 H 0.13 0.09 0.17 -0.55 8.37 8.21 1sf1A8 LEU 13 HA -0.03 0.17 0.72 -0.75 4.35 4.45 1sf1A8 LEU 13 HB2 -0.07 0.02 0.03 -0.04 1.64 1.58 1sf1A8 LEU 13 HB3 -0.09 0.07 -0.00 -0.04 1.64 1.58 1sf1A8 LEU 13 HG 0.02 -0.06 -0.26 -0.04 1.64 1.29 1sf1A8 LEU 13 HD13 0.08 -0.00 0.04 -0.04 0.93 1.01 1sf1A8 LEU 13 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.82 1sf1A8 TYR 14 H 0.34 -0.05 0.09 -0.55 8.29 8.12 1sf1A8 TYR 14 HA -0.03 0.13 0.31 -0.75 4.56 4.21 1sf1A8 TYR 14 HB2 -0.01 -0.09 0.06 -0.04 3.06 2.98 1sf1A8 TYR 14 HB3 -0.01 0.08 0.03 -0.04 2.98 3.04 1sf1A8 TYR 14 HD2 -0.01 -0.07 0.07 -0.04 7.15 7.10 1sf1A8 TYR 14 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 1sf1A8 GLN 15 H 0.08 -0.15 -0.80 -0.55 8.47 7.05 1sf1A8 GLN 15 HA 0.04 0.17 0.67 -0.75 4.36 4.48 1sf1A8 GLN 15 HB2 0.05 -0.12 -0.02 -0.04 2.15 2.03 1sf1A8 GLN 15 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1sf1A8 GLN 15 HG2 0.04 -0.05 -0.03 -0.04 2.40 2.32 1sf1A8 GLN 15 HG3 0.05 0.04 -0.08 -0.04 2.39 2.35 1sf1A8 GLN 15 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 1sf1A8 GLN 15 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1sf1A8 LEU 16 H -0.01 0.20 -0.04 -0.55 8.37 7.98 1sf1A8 LEU 16 HA -0.21 -0.02 0.39 -0.75 4.35 3.75 1sf1A8 LEU 16 HB2 -0.06 0.14 0.20 -0.04 1.64 1.89 1sf1A8 LEU 16 HB3 -0.21 -0.20 0.28 -0.04 1.64 1.47 1sf1A8 LEU 16 HG 0.06 0.10 0.17 -0.04 1.64 1.93 1sf1A8 LEU 16 HD13 0.27 -0.02 0.10 -0.04 0.93 1.24 1sf1A8 LEU 16 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.98 1sf1A8 GLU 17 H -0.36 0.07 0.15 -0.55 8.60 7.92 1sf1A8 GLU 17 HA -0.23 -0.04 0.34 -0.75 4.29 3.60 1sf1A8 GLU 17 HB2 -0.15 0.06 -0.39 -0.04 2.09 1.57 1sf1A8 GLU 17 HB3 -0.15 0.10 0.09 -0.04 1.99 1.99 1sf1A8 GLU 17 HG2 -0.11 -0.01 0.10 -0.04 2.34 2.28 1sf1A8 GLU 17 HG3 -0.10 -0.08 0.05 -0.04 2.34 2.16 1sf1A8 ASN 18 H -0.73 -0.37 -0.71 -0.55 8.53 6.17 1sf1A8 ASN 18 HA -0.16 -0.07 0.12 -0.75 4.76 3.91 1sf1A8 ASN 18 HB2 -0.12 0.20 -0.42 -0.04 2.88 2.50 1sf1A8 ASN 18 HB3 -0.06 -0.03 0.14 -0.04 2.79 2.80 1sf1A8 ASN 18 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 1sf1A8 ASN 18 HD22 -0.03 -0.10 0.03 -0.04 7.74 7.60 1sf1A8 TYR 19 H -1.15 -0.19 0.03 -0.55 8.29 6.43 1sf1A8 TYR 19 HA 0.01 0.17 0.33 -0.75 4.56 4.31 1sf1A8 TYR 19 HB2 0.00 0.03 -0.03 -0.04 3.06 3.02 1sf1A8 TYR 19 HB3 0.01 0.01 0.09 -0.04 2.98 3.04 1sf1A8 TYR 19 HD2 0.00 -0.01 0.00 -0.04 7.15 7.11 1sf1A8 TYR 19 HE2 -0.00 0.05 0.02 -0.04 6.85 6.88 1sf1A8 CYS 20 H 0.29 -0.11 -0.84 -0.55 8.50 7.29 1sf1A8 CYS 20 HA 0.09 0.19 0.68 -0.75 4.58 4.78 1sf1A8 CYS 20 HB2 0.08 0.07 -0.16 -0.04 2.97 2.92 1sf1A8 CYS 20 HB3 0.14 -0.11 0.05 -0.04 2.97 3.01 1sf1A8 ASN 21 H 0.10 0.12 -0.01 -0.55 8.53 8.20 1sf1A8 ASN 21 HA 0.03 0.32 0.72 -0.75 4.76 5.08 1sf1A8 ASN 21 HB2 0.04 -0.03 0.05 -0.04 2.88 2.90 1sf1A8 ASN 21 HB3 0.02 0.03 0.05 -0.04 2.79 2.86 1sf1A8 ASN 21 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1sf1A8 ASN 21 HD22 0.02 0.02 -0.05 -0.04 7.74 7.68