============================================================================= 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 4.536 6.211 10.424 -99.200 -91.000 TYR 19 0.840 3.335 -2.530 -1.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A12 GLY 1 HA2 0.00 -0.07 0.13 -0.51 4.01 3.56 1sf1A12 GLY 1 HA3 0.00 -0.05 0.22 -0.51 4.01 3.67 1sf1A12 ILE 2 H 0.00 0.28 0.10 -0.55 8.25 8.08 1sf1A12 ILE 2 HA 0.00 -0.06 0.40 -0.75 4.18 3.77 1sf1A12 ILE 2 HB 0.00 0.22 -0.09 -0.04 1.89 1.98 1sf1A12 ILE 2 HG12 0.00 0.06 -0.02 -0.04 1.49 1.50 1sf1A12 ILE 2 HG13 0.00 -0.11 0.16 -0.04 1.21 1.22 1sf1A12 ILE 2 HG23 0.00 0.07 -0.14 -0.04 0.93 0.82 1sf1A12 ILE 2 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1sf1A12 VAL 3 H 0.00 0.06 0.10 -0.55 8.24 7.85 1sf1A12 VAL 3 HA 0.00 0.02 0.30 -0.75 4.13 3.70 1sf1A12 VAL 3 HB 0.00 0.01 0.14 -0.04 2.12 2.23 1sf1A12 VAL 3 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.78 1sf1A12 VAL 3 HG23 0.00 -0.01 0.06 -0.04 0.95 0.95 1sf1A12 GLU 4 H 0.00 0.02 0.07 -0.55 8.60 8.14 1sf1A12 GLU 4 HA 0.00 -0.14 0.29 -0.75 4.29 3.69 1sf1A12 GLU 4 HB2 0.00 -0.09 -0.27 -0.04 2.09 1.69 1sf1A12 GLU 4 HB3 0.00 0.33 0.27 -0.04 1.99 2.55 1sf1A12 GLU 4 HG2 0.01 -0.11 -0.39 -0.04 2.34 1.81 1sf1A12 GLU 4 HG3 0.01 -0.19 -0.24 -0.04 2.34 1.88 1sf1A12 GLN 5 H 0.00 0.02 0.01 -0.55 8.47 7.96 1sf1A12 GLN 5 HA 0.00 0.31 0.65 -0.75 4.36 4.57 1sf1A12 GLN 5 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 1sf1A12 GLN 5 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.97 1sf1A12 GLN 5 HG2 -0.00 -0.05 0.09 -0.04 2.40 2.40 1sf1A12 GLN 5 HG3 0.00 0.08 0.18 -0.04 2.39 2.60 1sf1A12 GLN 5 HE21 0.00 0.06 0.02 -0.04 6.97 7.02 1sf1A12 GLN 5 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1sf1A12 CYS 6 H 0.01 0.00 -0.68 -0.55 8.50 7.28 1sf1A12 CYS 6 HA 0.02 0.20 0.59 -0.75 4.58 4.62 1sf1A12 CYS 6 HB2 0.03 -0.00 0.19 -0.04 2.97 3.14 1sf1A12 CYS 6 HB3 0.02 0.17 -0.02 -0.04 2.97 3.09 1sf1A12 CYS 7 H 0.02 0.04 0.07 -0.55 8.50 8.08 1sf1A12 CYS 7 HA 0.01 0.28 0.84 -0.75 4.58 4.95 1sf1A12 CYS 7 HB2 0.02 0.13 0.22 -0.04 2.97 3.30 1sf1A12 CYS 7 HB3 0.01 -0.13 0.14 -0.04 2.97 2.95 1sf1A12 THR 8 H 0.01 -0.15 0.15 -0.55 8.28 7.75 1sf1A12 THR 8 HA 0.01 0.02 0.23 -0.75 4.39 3.90 1sf1A12 THR 8 HB 0.01 -0.02 0.19 -0.04 4.32 4.45 1sf1A12 THR 8 HG23 0.01 0.02 0.16 -0.04 1.22 1.36 1sf1A12 SER 9 H 0.01 -0.06 0.04 -0.55 8.46 7.90 1sf1A12 SER 9 HA 0.01 0.07 0.34 -0.75 4.49 4.16 1sf1A12 SER 9 HB2 0.01 0.21 0.43 -0.04 3.95 4.56 1sf1A12 SER 9 HB3 0.01 -0.09 -0.28 -0.04 3.93 3.53 1sf1A12 ILE 10 H 0.02 0.13 0.08 -0.55 8.25 7.93 1sf1A12 ILE 10 HA 0.03 0.15 0.89 -0.75 4.18 4.49 1sf1A12 ILE 10 HB 0.03 0.00 0.19 -0.04 1.89 2.06 1sf1A12 ILE 10 HG12 0.02 0.06 -0.04 -0.04 1.49 1.48 1sf1A12 ILE 10 HG13 0.02 -0.06 -0.13 -0.04 1.21 0.99 1sf1A12 ILE 10 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 1sf1A12 ILE 10 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 1sf1A12 CYS 11 H 0.02 0.12 0.14 -0.55 8.50 8.24 1sf1A12 CYS 11 HA 0.03 0.06 0.35 -0.75 4.58 4.27 1sf1A12 CYS 11 HB2 0.02 0.07 0.22 -0.04 2.97 3.24 1sf1A12 CYS 11 HB3 0.04 0.20 0.48 -0.04 2.97 3.64 1sf1A12 SER 12 H 0.00 0.01 0.21 -0.55 8.46 8.13 1sf1A12 SER 12 HA -0.06 0.30 0.85 -0.75 4.49 4.82 1sf1A12 SER 12 HB2 -0.00 0.13 0.07 -0.04 3.95 4.11 1sf1A12 SER 12 HB3 0.03 -0.02 0.11 -0.04 3.93 4.01 1sf1A12 LEU 13 H -0.25 0.15 0.11 -0.55 8.37 7.84 1sf1A12 LEU 13 HA -0.15 0.15 0.31 -0.75 4.35 3.90 1sf1A12 LEU 13 HB2 -0.53 -0.09 0.13 -0.04 1.64 1.11 1sf1A12 LEU 13 HB3 -0.23 0.12 -0.06 -0.04 1.64 1.43 1sf1A12 LEU 13 HG -0.15 -0.06 -0.10 -0.04 1.64 1.29 1sf1A12 LEU 13 HD13 -0.20 0.01 0.03 -0.04 0.93 0.73 1sf1A12 LEU 13 HD23 -0.12 0.02 -0.03 -0.04 0.89 0.73 1sf1A12 TYR 14 H -0.69 0.01 0.02 -0.55 8.29 7.08 1sf1A12 TYR 14 HA -0.02 0.10 0.27 -0.75 4.56 4.16 1sf1A12 TYR 14 HB2 -0.01 -0.09 -0.01 -0.04 3.06 2.91 1sf1A12 TYR 14 HB3 -0.01 0.07 0.03 -0.04 2.98 3.03 1sf1A12 TYR 14 HD2 -0.01 0.03 0.03 -0.04 7.15 7.16 1sf1A12 TYR 14 HE2 -0.01 0.03 0.02 -0.04 6.85 6.84 1sf1A12 GLN 15 H 0.04 -0.25 -0.92 -0.55 8.47 6.79 1sf1A12 GLN 15 HA 0.04 0.23 0.82 -0.75 4.36 4.70 1sf1A12 GLN 15 HB2 0.06 -0.07 -0.04 -0.04 2.15 2.06 1sf1A12 GLN 15 HB3 0.03 -0.25 0.09 -0.04 2.02 1.85 1sf1A12 GLN 15 HG2 0.03 0.09 -0.08 -0.04 2.40 2.40 1sf1A12 GLN 15 HG3 0.04 0.04 -0.02 -0.04 2.39 2.41 1sf1A12 GLN 15 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1sf1A12 GLN 15 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 1sf1A12 LEU 16 H -0.02 -0.13 0.01 -0.55 8.37 7.68 1sf1A12 LEU 16 HA -0.11 0.01 0.30 -0.75 4.35 3.80 1sf1A12 LEU 16 HB2 -0.02 -0.20 0.18 -0.04 1.64 1.55 1sf1A12 LEU 16 HB3 -0.12 0.02 0.15 -0.04 1.64 1.65 1sf1A12 LEU 16 HG -0.03 -0.02 0.11 -0.04 1.64 1.66 1sf1A12 LEU 16 HD13 0.16 0.00 0.03 -0.04 0.93 1.08 1sf1A12 LEU 16 HD23 -0.25 0.02 0.08 -0.04 0.89 0.70 1sf1A12 GLU 17 H -0.31 0.08 0.12 -0.55 8.60 7.93 1sf1A12 GLU 17 HA -0.23 -0.03 0.32 -0.75 4.29 3.60 1sf1A12 GLU 17 HB2 -0.14 -0.17 -0.25 -0.04 2.09 1.49 1sf1A12 GLU 17 HB3 -0.11 0.30 0.06 -0.04 1.99 2.19 1sf1A12 GLU 17 HG2 -0.10 0.01 0.14 -0.04 2.34 2.35 1sf1A12 GLU 17 HG3 -0.11 -0.06 0.04 -0.04 2.34 2.18 1sf1A12 ASN 18 H -0.53 -0.30 -0.65 -0.55 8.53 6.50 1sf1A12 ASN 18 HA -0.17 -0.08 0.15 -0.75 4.76 3.90 1sf1A12 ASN 18 HB2 -0.09 0.24 -0.47 -0.04 2.88 2.52 1sf1A12 ASN 18 HB3 -0.05 0.01 0.10 -0.04 2.79 2.82 1sf1A12 ASN 18 HD21 -0.03 -0.14 0.06 -0.04 7.03 6.88 1sf1A12 ASN 18 HD22 -0.07 0.54 0.31 -0.04 7.74 8.47 1sf1A12 TYR 19 H -1.04 -0.07 0.05 -0.55 8.29 6.68 1sf1A12 TYR 19 HA 0.00 0.14 0.33 -0.75 4.56 4.29 1sf1A12 TYR 19 HB2 0.00 0.05 0.01 -0.04 3.06 3.09 1sf1A12 TYR 19 HB3 0.00 -0.03 0.10 -0.04 2.98 3.01 1sf1A12 TYR 19 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 1sf1A12 TYR 19 HE2 -0.00 0.06 -0.01 -0.04 6.85 6.85 1sf1A12 CYS 20 H 0.29 -0.13 -0.84 -0.55 8.50 7.28 1sf1A12 CYS 20 HA 0.09 0.19 0.64 -0.75 4.58 4.76 1sf1A12 CYS 20 HB2 0.08 0.08 -0.16 -0.04 2.97 2.93 1sf1A12 CYS 20 HB3 0.16 -0.11 0.03 -0.04 2.97 3.02 1sf1A12 ASN 21 H 0.11 0.16 -0.01 -0.55 8.53 8.24 1sf1A12 ASN 21 HA 0.04 0.31 0.72 -0.75 4.76 5.07 1sf1A12 ASN 21 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 1sf1A12 ASN 21 HB3 0.03 0.04 0.05 -0.04 2.79 2.87 1sf1A12 ASN 21 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1sf1A12 ASN 21 HD22 0.02 0.03 -0.07 -0.04 7.74 7.68