============================================================================= 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 4.171 -10.533 6.792 -99.200 -91.000 TYR 19 0.840 -2.829 0.075 4.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA18 GLY 1 HA2 0.02 -0.17 0.22 -0.51 4.01 3.56 1a7fA18 GLY 1 HA3 0.01 0.04 0.15 -0.51 4.01 3.70 1a7fA18 ILE 2 H 0.04 -0.17 0.11 -0.55 8.25 7.68 1a7fA18 ILE 2 HA 0.07 0.13 0.45 -0.75 4.18 4.08 1a7fA18 ILE 2 HB -0.00 0.29 -0.07 -0.04 1.89 2.06 1a7fA18 ILE 2 HG12 0.28 -0.04 -0.14 -0.04 1.49 1.55 1a7fA18 ILE 2 HG13 0.12 -0.02 0.08 -0.04 1.21 1.35 1a7fA18 ILE 2 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1a7fA18 ILE 2 HD13 -0.22 0.02 0.01 -0.04 0.88 0.65 1a7fA18 VAL 3 H 0.06 0.17 0.18 -0.55 8.24 8.10 1a7fA18 VAL 3 HA 0.06 0.20 0.71 -0.75 4.13 4.35 1a7fA18 VAL 3 HB 0.03 0.02 0.08 -0.04 2.12 2.21 1a7fA18 VAL 3 HG13 0.02 0.01 0.08 -0.04 0.97 1.04 1a7fA18 VAL 3 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 1a7fA18 GLU 4 H 0.04 -0.07 -0.10 -0.55 8.60 7.92 1a7fA18 GLU 4 HA 0.02 0.13 0.50 -0.75 4.29 4.18 1a7fA18 GLU 4 HB2 0.02 -0.09 0.08 -0.04 2.09 2.06 1a7fA18 GLU 4 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1a7fA18 GLU 4 HG2 0.01 0.01 -0.01 -0.04 2.34 2.32 1a7fA18 GLU 4 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1a7fA18 GLN 5 H 0.05 0.11 -0.76 -0.55 8.47 7.32 1a7fA18 GLN 5 HA 0.03 0.07 0.31 -0.75 4.36 4.03 1a7fA18 GLN 5 HB2 0.07 0.17 0.04 -0.04 2.15 2.39 1a7fA18 GLN 5 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 1a7fA18 GLN 5 HG2 0.06 -0.03 -0.04 -0.04 2.40 2.35 1a7fA18 GLN 5 HG3 0.05 0.01 0.01 -0.04 2.39 2.41 1a7fA18 GLN 5 HE21 0.08 -0.17 -0.11 -0.04 6.97 6.73 1a7fA18 GLN 5 HE22 0.10 0.04 -0.04 -0.04 7.69 7.76 1a7fA18 CYS 6 H 0.01 0.14 -0.13 -0.55 8.50 7.97 1a7fA18 CYS 6 HA 0.01 0.19 0.73 -0.75 4.58 4.76 1a7fA18 CYS 6 HB2 -0.00 0.14 -0.09 -0.04 2.97 2.98 1a7fA18 CYS 6 HB3 0.01 -0.00 -0.17 -0.04 2.97 2.77 1a7fA18 CYS 7 H 0.01 0.14 -0.18 -0.55 8.50 7.92 1a7fA18 CYS 7 HA -0.00 0.04 0.32 -0.75 4.58 4.19 1a7fA18 CYS 7 HB2 0.01 0.24 0.18 -0.04 2.97 3.36 1a7fA18 CYS 7 HB3 0.01 -0.06 0.02 -0.04 2.97 2.89 1a7fA18 THR 8 H 0.00 -0.05 -0.68 -0.55 8.28 7.00 1a7fA18 THR 8 HA 0.00 0.03 0.40 -0.75 4.39 4.06 1a7fA18 THR 8 HB 0.00 -0.10 0.08 -0.04 4.32 4.27 1a7fA18 THR 8 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1a7fA18 SER 9 H 0.00 0.01 -0.04 -0.55 8.46 7.89 1a7fA18 SER 9 HA -0.00 0.20 0.85 -0.75 4.49 4.78 1a7fA18 SER 9 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 1a7fA18 SER 9 HB3 0.00 0.08 0.17 -0.04 3.93 4.15 1a7fA18 ILE 10 H -0.00 0.03 0.14 -0.55 8.25 7.87 1a7fA18 ILE 10 HA -0.01 0.16 0.58 -0.75 4.18 4.15 1a7fA18 ILE 10 HB -0.00 -0.02 0.02 -0.04 1.89 1.84 1a7fA18 ILE 10 HG12 -0.00 -0.06 0.10 -0.04 1.49 1.49 1a7fA18 ILE 10 HG13 -0.01 0.00 0.04 -0.04 1.21 1.20 1a7fA18 ILE 10 HG23 -0.01 0.02 0.09 -0.04 0.93 0.99 1a7fA18 ILE 10 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 1a7fA18 CYS 11 H -0.01 0.22 0.18 -0.55 8.50 8.33 1a7fA18 CYS 11 HA 0.01 0.10 0.51 -0.75 4.58 4.45 1a7fA18 CYS 11 HB2 0.01 -0.08 0.07 -0.04 2.97 2.93 1a7fA18 CYS 11 HB3 0.00 0.15 -0.07 -0.04 2.97 3.02 1a7fA18 SER 12 H 0.03 0.16 0.13 -0.55 8.46 8.24 1a7fA18 SER 12 HA 0.03 0.10 0.56 -0.75 4.49 4.42 1a7fA18 SER 12 HB2 0.14 -0.02 0.11 -0.04 3.95 4.14 1a7fA18 SER 12 HB3 0.29 -0.00 0.11 -0.04 3.93 4.29 1a7fA18 LEU 13 H -0.13 0.22 0.23 -0.55 8.37 8.14 1a7fA18 LEU 13 HA -0.11 0.12 0.43 -0.75 4.35 4.04 1a7fA18 LEU 13 HB2 -0.28 -0.00 0.15 -0.04 1.64 1.47 1a7fA18 LEU 13 HB3 -0.21 0.03 0.04 -0.04 1.64 1.46 1a7fA18 LEU 13 HG -0.11 0.04 0.05 -0.04 1.64 1.57 1a7fA18 LEU 13 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 1a7fA18 LEU 13 HD23 -0.08 0.01 0.02 -0.04 0.89 0.80 1a7fA18 TYR 14 H -0.15 0.05 -0.35 -0.55 8.29 7.29 1a7fA18 TYR 14 HA -0.00 0.09 0.32 -0.75 4.56 4.22 1a7fA18 TYR 14 HB2 0.00 -0.01 -0.02 -0.04 3.06 2.99 1a7fA18 TYR 14 HB3 0.01 0.07 0.02 -0.04 2.98 3.04 1a7fA18 TYR 14 HD2 0.00 -0.01 0.02 -0.04 7.15 7.12 1a7fA18 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 1a7fA18 GLN 15 H 0.05 0.29 -0.61 -0.55 8.47 7.65 1a7fA18 GLN 15 HA 0.10 0.07 0.38 -0.75 4.36 4.16 1a7fA18 GLN 15 HB2 0.03 0.06 0.09 -0.04 2.15 2.28 1a7fA18 GLN 15 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 1a7fA18 GLN 15 HG2 0.05 -0.00 -0.04 -0.04 2.40 2.36 1a7fA18 GLN 15 HG3 0.15 0.02 0.02 -0.04 2.39 2.54 1a7fA18 GLN 15 HE21 0.03 0.00 -0.01 -0.04 6.97 6.96 1a7fA18 GLN 15 HE22 0.05 0.00 -0.01 -0.04 7.69 7.68 1a7fA18 LEU 16 H -0.13 0.23 -0.09 -0.55 8.37 7.82 1a7fA18 LEU 16 HA -0.74 0.08 0.40 -0.75 4.35 3.34 1a7fA18 LEU 16 HB2 -0.17 0.07 0.12 -0.04 1.64 1.62 1a7fA18 LEU 16 HB3 -0.18 0.01 0.03 -0.04 1.64 1.46 1a7fA18 LEU 16 HG -0.33 -0.05 0.01 -0.04 1.64 1.23 1a7fA18 LEU 16 HD13 -0.15 0.00 0.01 -0.04 0.93 0.75 1a7fA18 LEU 16 HD23 -0.67 0.01 0.02 -0.04 0.89 0.21 1a7fA18 GLU 17 H 0.00 0.21 -0.69 -0.55 8.60 7.57 1a7fA18 GLU 17 HA 0.03 0.06 0.41 -0.75 4.29 4.04 1a7fA18 GLU 17 HB2 0.09 0.09 0.16 -0.04 2.09 2.39 1a7fA18 GLU 17 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.02 1a7fA18 GLU 17 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1a7fA18 GLU 17 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.21 1a7fA18 ASN 18 H 0.16 0.42 -0.35 -0.55 8.53 8.21 1a7fA18 ASN 18 HA 0.10 0.09 0.60 -0.75 4.76 4.79 1a7fA18 ASN 18 HB2 0.12 0.02 0.11 -0.04 2.88 3.09 1a7fA18 ASN 18 HB3 0.18 0.06 0.08 -0.04 2.79 3.07 1a7fA18 ASN 18 HD21 0.02 -0.02 0.07 -0.04 7.03 7.05 1a7fA18 ASN 18 HD22 0.02 -0.01 0.27 -0.04 7.74 7.98 1a7fA18 TYR 19 H 0.28 0.40 -0.75 -0.55 8.29 7.66 1a7fA18 TYR 19 HA 0.01 0.11 0.70 -0.75 4.56 4.63 1a7fA18 TYR 19 HB2 0.00 0.28 0.15 -0.04 3.06 3.45 1a7fA18 TYR 19 HB3 0.00 -0.04 0.20 -0.04 2.98 3.10 1a7fA18 TYR 19 HD2 0.01 -0.05 -0.15 -0.04 7.15 6.92 1a7fA18 TYR 19 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.71 1a7fA18 CYS 20 H 0.09 0.15 -0.57 -0.55 8.50 7.62 1a7fA18 CYS 20 HA 0.05 0.20 0.78 -0.75 4.58 4.85 1a7fA18 CYS 20 HB2 0.05 0.08 0.06 -0.04 2.97 3.12 1a7fA18 CYS 20 HB3 0.03 -0.03 0.18 -0.04 2.97 3.11 1a7fA18 ASN 21 H 0.01 0.08 -0.43 -0.55 8.53 7.64 1a7fA18 ASN 21 HA 0.01 0.08 0.21 -0.75 4.76 4.30 1a7fA18 ASN 21 HB2 -0.03 0.03 0.03 -0.04 2.88 2.86 1a7fA18 ASN 21 HB3 -0.02 -0.00 0.05 -0.04 2.79 2.77 1a7fA18 ASN 21 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1a7fA18 ASN 21 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70