============================================================================= 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 3.708 -6.892 9.814 -99.200 -91.000 TYR 19 0.840 -2.540 0.486 4.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA8 GLY 1 HA2 0.01 0.04 0.15 -0.51 4.01 3.70 1a7fA8 GLY 1 HA3 -0.00 0.07 0.13 -0.51 4.01 3.70 1a7fA8 ILE 2 H -0.01 0.22 0.11 -0.55 8.25 8.02 1a7fA8 ILE 2 HA 0.03 0.10 0.43 -0.75 4.18 3.98 1a7fA8 ILE 2 HB -0.08 0.03 0.14 -0.04 1.89 1.94 1a7fA8 ILE 2 HG12 -0.23 -0.00 -0.06 -0.04 1.49 1.15 1a7fA8 ILE 2 HG13 -0.08 0.00 0.08 -0.04 1.21 1.18 1a7fA8 ILE 2 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 1a7fA8 ILE 2 HD13 -0.50 0.02 0.03 -0.04 0.88 0.40 1a7fA8 VAL 3 H 0.03 0.13 -0.09 -0.55 8.24 7.76 1a7fA8 VAL 3 HA 0.08 0.16 0.61 -0.75 4.13 4.23 1a7fA8 VAL 3 HB 0.03 0.02 0.02 -0.04 2.12 2.14 1a7fA8 VAL 3 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 1a7fA8 VAL 3 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1a7fA8 GLU 4 H 0.02 0.09 -0.30 -0.55 8.60 7.86 1a7fA8 GLU 4 HA 0.01 0.02 0.37 -0.75 4.29 3.94 1a7fA8 GLU 4 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1a7fA8 GLU 4 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 1a7fA8 GLU 4 HG2 0.01 -0.00 0.13 -0.04 2.34 2.43 1a7fA8 GLU 4 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1a7fA8 GLN 5 H 0.03 0.17 -0.88 -0.55 8.47 7.25 1a7fA8 GLN 5 HA 0.01 0.02 0.32 -0.75 4.36 3.96 1a7fA8 GLN 5 HB2 0.05 0.23 0.10 -0.04 2.15 2.48 1a7fA8 GLN 5 HB3 0.01 -0.12 0.05 -0.04 2.02 1.92 1a7fA8 GLN 5 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.29 1a7fA8 GLN 5 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 1a7fA8 GLN 5 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1a7fA8 GLN 5 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.56 1a7fA8 CYS 6 H 0.00 0.20 -0.16 -0.55 8.50 7.99 1a7fA8 CYS 6 HA -0.00 0.22 0.70 -0.75 4.58 4.74 1a7fA8 CYS 6 HB2 -0.03 -0.02 0.01 -0.04 2.97 2.88 1a7fA8 CYS 6 HB3 -0.02 0.04 0.06 -0.04 2.97 3.01 1a7fA8 CYS 7 H 0.00 0.23 -0.32 -0.55 8.50 7.87 1a7fA8 CYS 7 HA -0.00 0.04 0.43 -0.75 4.58 4.29 1a7fA8 CYS 7 HB2 0.01 0.22 0.06 -0.04 2.97 3.22 1a7fA8 CYS 7 HB3 0.00 -0.07 0.09 -0.04 2.97 2.95 1a7fA8 THR 8 H 0.00 0.11 -0.20 -0.55 8.28 7.65 1a7fA8 THR 8 HA -0.00 0.15 0.64 -0.75 4.39 4.42 1a7fA8 THR 8 HB 0.00 0.01 0.14 -0.04 4.32 4.43 1a7fA8 THR 8 HG23 0.00 -0.00 0.06 -0.04 1.22 1.23 1a7fA8 SER 9 H -0.01 0.65 -0.60 -0.55 8.46 7.96 1a7fA8 SER 9 HA -0.00 0.01 0.35 -0.75 4.49 4.09 1a7fA8 SER 9 HB2 -0.00 -0.08 -0.38 -0.04 3.95 3.44 1a7fA8 SER 9 HB3 -0.00 -0.06 -0.09 -0.04 3.93 3.74 1a7fA8 ILE 10 H -0.00 0.13 0.05 -0.55 8.25 7.88 1a7fA8 ILE 10 HA -0.02 0.20 0.91 -0.75 4.18 4.52 1a7fA8 ILE 10 HB -0.00 -0.03 0.24 -0.04 1.89 2.05 1a7fA8 ILE 10 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.42 1a7fA8 ILE 10 HG13 -0.01 -0.09 -0.03 -0.04 1.21 1.05 1a7fA8 ILE 10 HG23 -0.01 0.03 0.02 -0.04 0.93 0.93 1a7fA8 ILE 10 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 1a7fA8 CYS 11 H -0.03 0.27 -0.02 -0.55 8.50 8.18 1a7fA8 CYS 11 HA -0.00 0.04 0.32 -0.75 4.58 4.18 1a7fA8 CYS 11 HB2 -0.05 0.06 0.09 -0.04 2.97 3.03 1a7fA8 CYS 11 HB3 -0.08 0.03 0.06 -0.04 2.97 2.94 1a7fA8 SER 12 H 0.00 0.06 0.15 -0.55 8.46 8.13 1a7fA8 SER 12 HA 0.03 0.26 0.70 -0.75 4.49 4.72 1a7fA8 SER 12 HB2 0.27 -0.12 0.06 -0.04 3.95 4.11 1a7fA8 SER 12 HB3 0.12 0.01 0.17 -0.04 3.93 4.19 1a7fA8 LEU 13 H 0.04 0.21 0.17 -0.55 8.37 8.24 1a7fA8 LEU 13 HA -0.04 0.13 0.42 -0.75 4.35 4.10 1a7fA8 LEU 13 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 1a7fA8 LEU 13 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1a7fA8 LEU 13 HG 0.00 0.04 -0.00 -0.04 1.64 1.64 1a7fA8 LEU 13 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1a7fA8 LEU 13 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1a7fA8 TYR 14 H 0.17 0.07 -0.16 -0.55 8.29 7.82 1a7fA8 TYR 14 HA 0.00 0.10 0.35 -0.75 4.56 4.26 1a7fA8 TYR 14 HB2 0.00 0.06 0.07 -0.04 3.06 3.16 1a7fA8 TYR 14 HB3 -0.00 -0.05 0.09 -0.04 2.98 2.98 1a7fA8 TYR 14 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.03 1a7fA8 TYR 14 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 1a7fA8 GLN 15 H -0.33 0.17 -0.62 -0.55 8.47 7.14 1a7fA8 GLN 15 HA -0.65 0.09 0.41 -0.75 4.36 3.46 1a7fA8 GLN 15 HB2 -0.35 -0.12 0.09 -0.04 2.15 1.74 1a7fA8 GLN 15 HB3 -0.22 0.08 0.05 -0.04 2.02 1.90 1a7fA8 GLN 15 HG2 -0.11 0.01 -0.04 -0.04 2.40 2.21 1a7fA8 GLN 15 HG3 -0.13 0.03 -0.01 -0.04 2.39 2.23 1a7fA8 GLN 15 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.83 1a7fA8 GLN 15 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1a7fA8 LEU 16 H -0.20 0.25 -0.09 -0.55 8.37 7.78 1a7fA8 LEU 16 HA -0.54 0.08 0.35 -0.75 4.35 3.48 1a7fA8 LEU 16 HB2 -0.17 0.06 0.12 -0.04 1.64 1.61 1a7fA8 LEU 16 HB3 -0.20 -0.02 -0.00 -0.04 1.64 1.38 1a7fA8 LEU 16 HG -0.37 -0.01 -0.01 -0.04 1.64 1.21 1a7fA8 LEU 16 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 1a7fA8 LEU 16 HD23 -0.92 -0.00 0.02 -0.04 0.89 -0.06 1a7fA8 GLU 17 H -0.07 0.25 -0.76 -0.55 8.60 7.47 1a7fA8 GLU 17 HA 0.02 -0.00 0.36 -0.75 4.29 3.92 1a7fA8 GLU 17 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 1a7fA8 GLU 17 HB3 0.06 0.07 -0.01 -0.04 1.99 2.08 1a7fA8 GLU 17 HG2 0.06 -0.01 0.03 -0.04 2.34 2.38 1a7fA8 GLU 17 HG3 0.04 -0.04 0.14 -0.04 2.34 2.45 1a7fA8 ASN 18 H 0.09 0.45 -0.59 -0.55 8.53 7.93 1a7fA8 ASN 18 HA 0.06 0.09 0.69 -0.75 4.76 4.86 1a7fA8 ASN 18 HB2 0.10 0.14 0.13 -0.04 2.88 3.20 1a7fA8 ASN 18 HB3 0.03 -0.04 0.20 -0.04 2.79 2.94 1a7fA8 ASN 18 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 1a7fA8 ASN 18 HD22 0.07 -0.04 0.00 -0.04 7.74 7.73 1a7fA8 TYR 19 H 0.21 0.31 -0.50 -0.55 8.29 7.76 1a7fA8 TYR 19 HA -0.02 0.18 0.86 -0.75 4.56 4.83 1a7fA8 TYR 19 HB2 -0.02 0.26 0.13 -0.04 3.06 3.39 1a7fA8 TYR 19 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.92 1a7fA8 TYR 19 HD2 -0.03 -0.08 -0.26 -0.04 7.15 6.74 1a7fA8 TYR 19 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.69 1a7fA8 CYS 20 H 0.10 0.16 0.00 -0.55 8.50 8.21 1a7fA8 CYS 20 HA 0.05 0.10 0.47 -0.75 4.58 4.45 1a7fA8 CYS 20 HB2 0.04 0.07 0.12 -0.04 2.97 3.16 1a7fA8 CYS 20 HB3 0.03 0.01 0.02 -0.04 2.97 2.98 1a7fA8 ASN 21 H 0.02 0.06 -0.50 -0.55 8.53 7.56 1a7fA8 ASN 21 HA 0.00 0.11 0.26 -0.75 4.76 4.37 1a7fA8 ASN 21 HB2 -0.01 0.01 0.01 -0.04 2.88 2.84 1a7fA8 ASN 21 HB3 0.00 -0.01 -0.02 -0.04 2.79 2.72 1a7fA8 ASN 21 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.93 1a7fA8 ASN 21 HD22 -0.04 0.18 0.02 -0.04 7.74 7.86