============================================================================= 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 10.880 1.604 8.377 -99.200 -91.000 TYR 19 0.840 0.515 0.354 -0.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A6 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 1sf1A6 GLY 1 HA3 0.00 -0.10 0.22 -0.51 4.01 3.62 1sf1A6 ILE 2 H 0.00 0.16 0.05 -0.55 8.25 7.91 1sf1A6 ILE 2 HA 0.00 -0.03 0.43 -0.75 4.18 3.82 1sf1A6 ILE 2 HB 0.00 0.22 0.14 -0.04 1.89 2.22 1sf1A6 ILE 2 HG12 0.00 0.14 -0.10 -0.04 1.49 1.50 1sf1A6 ILE 2 HG13 0.00 -0.17 0.08 -0.04 1.21 1.08 1sf1A6 ILE 2 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.67 1sf1A6 ILE 2 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1sf1A6 VAL 3 H 0.00 0.07 0.12 -0.55 8.24 7.88 1sf1A6 VAL 3 HA 0.00 0.02 0.37 -0.75 4.13 3.77 1sf1A6 VAL 3 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1sf1A6 VAL 3 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 1sf1A6 VAL 3 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1sf1A6 GLU 4 H 0.00 0.02 0.04 -0.55 8.60 8.12 1sf1A6 GLU 4 HA 0.00 0.23 0.79 -0.75 4.29 4.56 1sf1A6 GLU 4 HB2 -0.00 -0.04 0.17 -0.04 2.09 2.18 1sf1A6 GLU 4 HB3 0.00 0.08 0.16 -0.04 1.99 2.19 1sf1A6 GLU 4 HG2 0.00 0.01 -0.02 -0.04 2.34 2.28 1sf1A6 GLU 4 HG3 0.00 0.28 -0.52 -0.04 2.34 2.05 1sf1A6 GLN 5 H -0.00 0.36 0.15 -0.55 8.47 8.43 1sf1A6 GLN 5 HA -0.00 0.02 0.24 -0.75 4.36 3.86 1sf1A6 GLN 5 HB2 0.01 0.08 -0.62 -0.04 2.15 1.57 1sf1A6 GLN 5 HB3 0.01 -0.24 -0.09 -0.04 2.02 1.66 1sf1A6 GLN 5 HG2 0.00 -0.06 0.13 -0.04 2.40 2.44 1sf1A6 GLN 5 HG3 0.01 0.20 0.15 -0.04 2.39 2.70 1sf1A6 GLN 5 HE21 0.01 0.10 0.00 -0.04 6.97 7.04 1sf1A6 GLN 5 HE22 0.02 -0.15 0.00 -0.04 7.69 7.53 1sf1A6 CYS 6 H -0.01 0.06 0.01 -0.55 8.50 8.01 1sf1A6 CYS 6 HA -0.03 0.09 0.36 -0.75 4.58 4.25 1sf1A6 CYS 6 HB2 -0.03 -0.09 0.08 -0.04 2.97 2.88 1sf1A6 CYS 6 HB3 -0.03 0.03 0.10 -0.04 2.97 3.03 1sf1A6 CYS 7 H 0.02 -0.10 -0.04 -0.55 8.50 7.83 1sf1A6 CYS 7 HA 0.01 0.30 0.90 -0.75 4.58 5.03 1sf1A6 CYS 7 HB2 0.03 0.07 -0.03 -0.04 2.97 2.99 1sf1A6 CYS 7 HB3 0.05 -0.11 0.08 -0.04 2.97 2.95 1sf1A6 THR 8 H 0.04 -0.01 -0.05 -0.55 8.28 7.70 1sf1A6 THR 8 HA 0.02 0.04 0.26 -0.75 4.39 3.95 1sf1A6 THR 8 HB 0.02 0.32 0.12 -0.04 4.32 4.73 1sf1A6 THR 8 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1sf1A6 SER 9 H 0.03 0.10 -0.08 -0.55 8.46 7.97 1sf1A6 SER 9 HA 0.03 0.09 0.37 -0.75 4.49 4.23 1sf1A6 SER 9 HB2 0.06 -0.02 -0.40 -0.04 3.95 3.54 1sf1A6 SER 9 HB3 0.07 0.01 0.04 -0.04 3.93 4.01 1sf1A6 ILE 10 H 0.08 0.17 0.09 -0.55 8.25 8.03 1sf1A6 ILE 10 HA 0.04 0.04 0.42 -0.75 4.18 3.93 1sf1A6 ILE 10 HB 0.05 0.33 -0.10 -0.04 1.89 2.12 1sf1A6 ILE 10 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 1sf1A6 ILE 10 HG13 0.06 -0.21 0.11 -0.04 1.21 1.12 1sf1A6 ILE 10 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.85 1sf1A6 ILE 10 HD13 0.03 0.03 0.07 -0.04 0.88 0.98 1sf1A6 CYS 11 H 0.03 0.19 0.03 -0.55 8.50 8.20 1sf1A6 CYS 11 HA -0.02 0.21 0.65 -0.75 4.58 4.66 1sf1A6 CYS 11 HB2 -0.03 -0.19 -0.16 -0.04 2.97 2.55 1sf1A6 CYS 11 HB3 -0.05 0.03 0.24 -0.04 2.97 3.15 1sf1A6 SER 12 H 0.07 0.16 0.03 -0.55 8.46 8.17 1sf1A6 SER 12 HA 0.04 0.24 0.86 -0.75 4.49 4.88 1sf1A6 SER 12 HB2 0.11 0.02 0.10 -0.04 3.95 4.14 1sf1A6 SER 12 HB3 0.25 -0.10 -0.01 -0.04 3.93 4.03 1sf1A6 LEU 13 H -0.03 0.21 0.15 -0.55 8.37 8.16 1sf1A6 LEU 13 HA -0.07 0.03 0.35 -0.75 4.35 3.91 1sf1A6 LEU 13 HB2 -0.28 -0.03 0.17 -0.04 1.64 1.45 1sf1A6 LEU 13 HB3 -0.28 0.10 -0.06 -0.04 1.64 1.36 1sf1A6 LEU 13 HG -0.12 0.06 0.03 -0.04 1.64 1.57 1sf1A6 LEU 13 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 1sf1A6 LEU 13 HD23 -0.07 0.00 0.03 -0.04 0.89 0.82 1sf1A6 TYR 14 H -0.28 0.03 -0.14 -0.55 8.29 7.35 1sf1A6 TYR 14 HA 0.01 0.09 0.26 -0.75 4.56 4.17 1sf1A6 TYR 14 HB2 0.02 -0.12 0.02 -0.04 3.06 2.94 1sf1A6 TYR 14 HB3 0.01 0.09 -0.02 -0.04 2.98 3.02 1sf1A6 TYR 14 HD2 0.01 -0.03 0.02 -0.04 7.15 7.11 1sf1A6 TYR 14 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 1sf1A6 GLN 15 H 0.19 -0.08 -0.35 -0.55 8.47 7.69 1sf1A6 GLN 15 HA 0.10 0.12 0.54 -0.75 4.36 4.37 1sf1A6 GLN 15 HB2 0.14 -0.10 0.01 -0.04 2.15 2.16 1sf1A6 GLN 15 HB3 0.12 0.02 0.04 -0.04 2.02 2.16 1sf1A6 GLN 15 HG2 0.09 0.07 -0.07 -0.04 2.40 2.44 1sf1A6 GLN 15 HG3 0.12 -0.11 -0.01 -0.04 2.39 2.34 1sf1A6 GLN 15 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 1sf1A6 GLN 15 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 1sf1A6 LEU 16 H 0.07 0.44 -0.20 -0.55 8.37 8.13 1sf1A6 LEU 16 HA 0.15 -0.01 0.39 -0.75 4.35 4.13 1sf1A6 LEU 16 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 1sf1A6 LEU 16 HB3 -0.05 -0.13 0.11 -0.04 1.64 1.52 1sf1A6 LEU 16 HG -0.05 -0.07 -0.59 -0.04 1.64 0.89 1sf1A6 LEU 16 HD13 -0.26 0.01 -0.08 -0.04 0.93 0.56 1sf1A6 LEU 16 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.69 1sf1A6 GLU 17 H -0.02 0.05 0.07 -0.55 8.60 8.16 1sf1A6 GLU 17 HA -0.01 -0.04 0.30 -0.75 4.29 3.80 1sf1A6 GLU 17 HB2 0.01 0.29 -0.34 -0.04 2.09 2.01 1sf1A6 GLU 17 HB3 -0.00 -0.05 0.16 -0.04 1.99 2.06 1sf1A6 GLU 17 HG2 -0.05 -0.13 0.03 -0.04 2.34 2.15 1sf1A6 GLU 17 HG3 -0.06 0.08 -0.20 -0.04 2.34 2.12 1sf1A6 ASN 18 H 0.06 -0.10 -0.87 -0.55 8.53 7.07 1sf1A6 ASN 18 HA 0.05 0.03 0.29 -0.75 4.76 4.38 1sf1A6 ASN 18 HB2 0.06 0.34 -0.33 -0.04 2.88 2.90 1sf1A6 ASN 18 HB3 0.06 -0.27 0.09 -0.04 2.79 2.62 1sf1A6 ASN 18 HD21 0.03 -0.03 0.02 -0.04 7.03 7.00 1sf1A6 ASN 18 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 1sf1A6 TYR 19 H 0.14 0.39 0.10 -0.55 8.29 8.38 1sf1A6 TYR 19 HA 0.01 0.04 0.35 -0.75 4.56 4.21 1sf1A6 TYR 19 HB2 0.00 -0.14 -0.47 -0.04 3.06 2.41 1sf1A6 TYR 19 HB3 0.00 0.08 0.18 -0.04 2.98 3.20 1sf1A6 TYR 19 HD2 0.01 0.06 0.01 -0.04 7.15 7.19 1sf1A6 TYR 19 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1sf1A6 CYS 20 H 0.06 -0.01 -0.73 -0.55 8.50 7.27 1sf1A6 CYS 20 HA -0.02 0.17 0.64 -0.75 4.58 4.61 1sf1A6 CYS 20 HB2 0.02 -0.02 0.14 -0.04 2.97 3.07 1sf1A6 CYS 20 HB3 0.05 0.07 -0.11 -0.04 2.97 2.93 1sf1A6 ASN 21 H -0.02 0.11 -0.14 -0.55 8.53 7.93 1sf1A6 ASN 21 HA -0.00 0.25 0.64 -0.75 4.76 4.89 1sf1A6 ASN 21 HB2 0.01 -0.06 -0.03 -0.04 2.88 2.76 1sf1A6 ASN 21 HB3 0.00 0.03 0.05 -0.04 2.79 2.83 1sf1A6 ASN 21 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1sf1A6 ASN 21 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72