============================================================================= 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 11.596 3.937 5.239 -99.200 -91.000 TYR 19 0.840 -0.885 -0.942 -1.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A1 GLY 1 HA2 0.01 -0.03 0.10 -0.51 4.01 3.57 1sf1A1 GLY 1 HA3 0.01 -0.03 0.20 -0.51 4.01 3.68 1sf1A1 ILE 2 H 0.01 0.18 0.04 -0.55 8.25 7.93 1sf1A1 ILE 2 HA 0.01 0.09 0.84 -0.75 4.18 4.37 1sf1A1 ILE 2 HB 0.01 0.07 0.05 -0.04 1.89 1.98 1sf1A1 ILE 2 HG12 0.00 0.01 0.08 -0.04 1.49 1.55 1sf1A1 ILE 2 HG13 0.01 -0.04 0.22 -0.04 1.21 1.35 1sf1A1 ILE 2 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1sf1A1 ILE 2 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1sf1A1 VAL 3 H 0.01 0.16 0.11 -0.55 8.24 7.97 1sf1A1 VAL 3 HA 0.01 0.08 0.36 -0.75 4.13 3.82 1sf1A1 VAL 3 HB 0.02 -0.13 0.09 -0.04 2.12 2.06 1sf1A1 VAL 3 HG13 0.01 0.03 -0.00 -0.04 0.97 0.97 1sf1A1 VAL 3 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 1sf1A1 GLU 4 H 0.02 0.11 0.03 -0.55 8.60 8.21 1sf1A1 GLU 4 HA 0.02 0.25 0.69 -0.75 4.29 4.49 1sf1A1 GLU 4 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1sf1A1 GLU 4 HB3 0.01 0.03 -0.01 -0.04 1.99 1.99 1sf1A1 GLU 4 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1sf1A1 GLU 4 HG3 0.01 0.23 -0.70 -0.04 2.34 1.85 1sf1A1 GLN 5 H 0.04 0.16 -0.16 -0.55 8.47 7.96 1sf1A1 GLN 5 HA 0.03 0.19 0.67 -0.75 4.36 4.50 1sf1A1 GLN 5 HB2 0.06 0.01 0.11 -0.04 2.15 2.28 1sf1A1 GLN 5 HB3 0.05 0.02 -0.04 -0.04 2.02 2.01 1sf1A1 GLN 5 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 1sf1A1 GLN 5 HG3 0.02 0.01 0.01 -0.04 2.39 2.38 1sf1A1 GLN 5 HE21 0.01 0.04 0.05 -0.04 6.97 7.02 1sf1A1 GLN 5 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1sf1A1 CYS 6 H 0.04 0.38 0.11 -0.55 8.50 8.48 1sf1A1 CYS 6 HA 0.06 0.14 0.28 -0.75 4.58 4.31 1sf1A1 CYS 6 HB2 0.16 0.26 0.15 -0.04 2.97 3.50 1sf1A1 CYS 6 HB3 0.14 -0.07 0.15 -0.04 2.97 3.14 1sf1A1 CYS 7 H 0.04 0.12 -0.59 -0.55 8.50 7.52 1sf1A1 CYS 7 HA 0.02 0.20 0.77 -0.75 4.58 4.82 1sf1A1 CYS 7 HB2 0.02 0.06 -0.24 -0.04 2.97 2.78 1sf1A1 CYS 7 HB3 0.02 -0.06 -0.22 -0.04 2.97 2.67 1sf1A1 THR 8 H 0.02 -0.11 0.02 -0.55 8.28 7.66 1sf1A1 THR 8 HA 0.01 0.02 0.26 -0.75 4.39 3.93 1sf1A1 THR 8 HB 0.01 0.19 0.43 -0.04 4.32 4.91 1sf1A1 THR 8 HG23 0.01 0.03 -0.30 -0.04 1.22 0.92 1sf1A1 SER 9 H 0.02 0.07 0.07 -0.55 8.46 8.07 1sf1A1 SER 9 HA 0.01 -0.02 0.42 -0.75 4.49 4.15 1sf1A1 SER 9 HB2 0.01 0.06 -0.32 -0.04 3.95 3.66 1sf1A1 SER 9 HB3 0.01 -0.08 0.08 -0.04 3.93 3.90 1sf1A1 ILE 10 H 0.01 0.13 0.15 -0.55 8.25 7.98 1sf1A1 ILE 10 HA 0.01 0.04 0.34 -0.75 4.18 3.82 1sf1A1 ILE 10 HB 0.01 0.08 0.39 -0.04 1.89 2.33 1sf1A1 ILE 10 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 1sf1A1 ILE 10 HG13 0.00 -0.17 -0.61 -0.04 1.21 0.39 1sf1A1 ILE 10 HG23 -0.01 -0.01 0.10 -0.04 0.93 0.98 1sf1A1 ILE 10 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 1sf1A1 CYS 11 H 0.02 0.08 0.07 -0.55 8.50 8.13 1sf1A1 CYS 11 HA 0.04 -0.16 0.40 -0.75 4.58 4.11 1sf1A1 CYS 11 HB2 0.05 0.25 0.36 -0.04 2.97 3.59 1sf1A1 CYS 11 HB3 0.08 -0.04 0.09 -0.04 2.97 3.05 1sf1A1 SER 12 H 0.07 -0.13 -0.00 -0.55 8.46 7.86 1sf1A1 SER 12 HA 0.05 0.07 0.31 -0.75 4.49 4.16 1sf1A1 SER 12 HB2 0.06 0.03 -0.58 -0.04 3.95 3.42 1sf1A1 SER 12 HB3 0.07 0.03 0.14 -0.04 3.93 4.13 1sf1A1 LEU 13 H 0.05 0.03 0.13 -0.55 8.37 8.03 1sf1A1 LEU 13 HA -0.01 -0.06 0.40 -0.75 4.35 3.93 1sf1A1 LEU 13 HB2 -0.03 -0.03 -0.06 -0.04 1.64 1.49 1sf1A1 LEU 13 HB3 -0.04 0.32 0.13 -0.04 1.64 2.01 1sf1A1 LEU 13 HG -0.16 -0.03 -0.10 -0.04 1.64 1.31 1sf1A1 LEU 13 HD13 -0.07 0.00 0.00 -0.04 0.93 0.82 1sf1A1 LEU 13 HD23 -0.27 0.01 0.07 -0.04 0.89 0.66 1sf1A1 TYR 14 H 0.06 -0.11 -0.02 -0.55 8.29 7.67 1sf1A1 TYR 14 HA -0.00 0.12 0.30 -0.75 4.56 4.22 1sf1A1 TYR 14 HB2 -0.00 0.04 -0.62 -0.04 3.06 2.44 1sf1A1 TYR 14 HB3 -0.01 -0.03 -0.11 -0.04 2.98 2.79 1sf1A1 TYR 14 HD2 -0.00 0.00 0.07 -0.04 7.15 7.17 1sf1A1 TYR 14 HE2 -0.00 -0.01 0.03 -0.04 6.85 6.82 1sf1A1 GLN 15 H 0.12 -0.07 0.06 -0.55 8.47 8.03 1sf1A1 GLN 15 HA 0.03 0.30 0.77 -0.75 4.36 4.71 1sf1A1 GLN 15 HB2 0.01 -0.18 0.12 -0.04 2.15 2.05 1sf1A1 GLN 15 HB3 -0.05 0.08 0.01 -0.04 2.02 2.01 1sf1A1 GLN 15 HG2 -0.02 0.11 0.03 -0.04 2.40 2.48 1sf1A1 GLN 15 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 1sf1A1 GLN 15 HE21 -0.05 0.04 -0.02 -0.04 6.97 6.90 1sf1A1 GLN 15 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 1sf1A1 LEU 16 H 0.04 -0.28 0.01 -0.55 8.37 7.60 1sf1A1 LEU 16 HA -0.04 0.19 0.41 -0.75 4.35 4.16 1sf1A1 LEU 16 HB2 0.06 -0.07 0.22 -0.04 1.64 1.81 1sf1A1 LEU 16 HB3 0.11 -0.03 0.25 -0.04 1.64 1.93 1sf1A1 LEU 16 HG 0.09 -0.14 0.11 -0.04 1.64 1.66 1sf1A1 LEU 16 HD13 0.30 0.05 0.06 -0.04 0.93 1.29 1sf1A1 LEU 16 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1sf1A1 GLU 17 H 0.05 0.11 0.12 -0.55 8.60 8.34 1sf1A1 GLU 17 HA 0.03 0.02 0.33 -0.75 4.29 3.92 1sf1A1 GLU 17 HB2 0.01 -0.11 -0.52 -0.04 2.09 1.43 1sf1A1 GLU 17 HB3 0.01 0.12 0.12 -0.04 1.99 2.20 1sf1A1 GLU 17 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 1sf1A1 GLU 17 HG3 0.01 0.03 0.08 -0.04 2.34 2.41 1sf1A1 ASN 18 H 0.05 -0.30 -0.66 -0.55 8.53 7.09 1sf1A1 ASN 18 HA 0.03 0.05 0.31 -0.75 4.76 4.40 1sf1A1 ASN 18 HB2 0.00 0.23 -0.45 -0.04 2.88 2.63 1sf1A1 ASN 18 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1sf1A1 ASN 18 HD21 -0.00 0.02 0.05 -0.04 7.03 7.06 1sf1A1 ASN 18 HD22 0.01 -0.05 0.07 -0.04 7.74 7.72 1sf1A1 TYR 19 H 0.15 -0.05 0.08 -0.55 8.29 7.92 1sf1A1 TYR 19 HA 0.01 0.15 0.41 -0.75 4.56 4.37 1sf1A1 TYR 19 HB2 0.01 -0.15 0.15 -0.04 3.06 3.02 1sf1A1 TYR 19 HB3 0.00 0.08 -0.04 -0.04 2.98 2.99 1sf1A1 TYR 19 HD2 0.01 -0.03 0.10 -0.04 7.15 7.18 1sf1A1 TYR 19 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1sf1A1 CYS 20 H 0.11 -0.09 -0.46 -0.55 8.50 7.52 1sf1A1 CYS 20 HA 0.09 0.20 0.76 -0.75 4.58 4.88 1sf1A1 CYS 20 HB2 0.04 -0.00 0.08 -0.04 2.97 3.05 1sf1A1 CYS 20 HB3 0.07 -0.02 -0.15 -0.04 2.97 2.82 1sf1A1 ASN 21 H 0.05 -0.22 -0.30 -0.55 8.53 7.52 1sf1A1 ASN 21 HA 0.02 0.06 0.20 -0.75 4.76 4.29 1sf1A1 ASN 21 HB2 0.02 0.01 -0.37 -0.04 2.88 2.50 1sf1A1 ASN 21 HB3 0.02 0.12 0.13 -0.04 2.79 3.02 1sf1A1 ASN 21 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1sf1A1 ASN 21 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70