============================================================================= 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 4.394 -11.073 6.466 -99.200 -91.000 TYR 19 0.840 -3.011 0.448 4.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA4 GLY 1 HA2 0.02 0.04 0.17 -0.51 4.01 3.73 1a7fA4 GLY 1 HA3 0.02 0.04 0.14 -0.51 4.01 3.70 1a7fA4 ILE 2 H 0.04 0.07 0.14 -0.55 8.25 7.95 1a7fA4 ILE 2 HA 0.09 0.26 0.92 -0.75 4.18 4.69 1a7fA4 ILE 2 HB 0.03 0.04 -0.03 -0.04 1.89 1.88 1a7fA4 ILE 2 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.41 1a7fA4 ILE 2 HG13 0.39 -0.02 -0.07 -0.04 1.21 1.46 1a7fA4 ILE 2 HG23 0.07 -0.01 0.05 -0.04 0.93 1.00 1a7fA4 ILE 2 HD13 0.10 0.03 0.02 -0.04 0.88 0.99 1a7fA4 VAL 3 H 0.08 0.04 0.18 -0.55 8.24 7.99 1a7fA4 VAL 3 HA 0.08 0.23 0.65 -0.75 4.13 4.34 1a7fA4 VAL 3 HB 0.06 -0.03 0.10 -0.04 2.12 2.21 1a7fA4 VAL 3 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1a7fA4 VAL 3 HG23 0.17 0.03 -0.00 -0.04 0.95 1.10 1a7fA4 GLU 4 H 0.04 0.10 0.06 -0.55 8.60 8.25 1a7fA4 GLU 4 HA 0.02 0.08 0.35 -0.75 4.29 3.99 1a7fA4 GLU 4 HB2 0.02 0.12 0.01 -0.04 2.09 2.21 1a7fA4 GLU 4 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 1a7fA4 GLU 4 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1a7fA4 GLU 4 HG3 0.02 -0.03 0.10 -0.04 2.34 2.38 1a7fA4 GLN 5 H 0.03 0.02 -0.81 -0.55 8.47 7.17 1a7fA4 GLN 5 HA 0.02 0.09 0.45 -0.75 4.36 4.16 1a7fA4 GLN 5 HB2 0.03 0.06 -0.21 -0.04 2.15 1.99 1a7fA4 GLN 5 HB3 0.03 0.06 -0.17 -0.04 2.02 1.90 1a7fA4 GLN 5 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1a7fA4 GLN 5 HG3 0.02 -0.03 -0.00 -0.04 2.39 2.34 1a7fA4 GLN 5 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 1a7fA4 GLN 5 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1a7fA4 CYS 6 H 0.02 0.20 -0.46 -0.55 8.50 7.73 1a7fA4 CYS 6 HA 0.00 0.12 0.76 -0.75 4.58 4.71 1a7fA4 CYS 6 HB2 -0.01 0.10 0.14 -0.04 2.97 3.16 1a7fA4 CYS 6 HB3 -0.03 -0.06 0.20 -0.04 2.97 3.04 1a7fA4 CYS 7 H 0.01 0.07 -0.58 -0.55 8.50 7.45 1a7fA4 CYS 7 HA -0.01 0.17 0.87 -0.75 4.58 4.86 1a7fA4 CYS 7 HB2 0.01 0.07 -0.12 -0.04 2.97 2.89 1a7fA4 CYS 7 HB3 0.01 -0.05 0.07 -0.04 2.97 2.96 1a7fA4 THR 8 H 0.01 0.11 0.02 -0.55 8.28 7.86 1a7fA4 THR 8 HA 0.00 0.03 0.40 -0.75 4.39 4.06 1a7fA4 THR 8 HB 0.01 -0.08 0.19 -0.04 4.32 4.40 1a7fA4 THR 8 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1a7fA4 SER 9 H 0.00 0.03 -0.03 -0.55 8.46 7.92 1a7fA4 SER 9 HA 0.00 0.14 0.52 -0.75 4.49 4.40 1a7fA4 SER 9 HB2 0.00 0.02 -0.03 -0.04 3.95 3.91 1a7fA4 SER 9 HB3 0.00 -0.08 0.10 -0.04 3.93 3.92 1a7fA4 ILE 10 H 0.00 0.08 0.06 -0.55 8.25 7.85 1a7fA4 ILE 10 HA -0.01 0.13 0.57 -0.75 4.18 4.12 1a7fA4 ILE 10 HB 0.00 -0.04 0.23 -0.04 1.89 2.04 1a7fA4 ILE 10 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 1a7fA4 ILE 10 HG13 -0.00 -0.02 0.05 -0.04 1.21 1.20 1a7fA4 ILE 10 HG23 -0.00 0.05 -0.03 -0.04 0.93 0.90 1a7fA4 ILE 10 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1a7fA4 CYS 11 H -0.01 0.27 0.05 -0.55 8.50 8.27 1a7fA4 CYS 11 HA 0.01 0.05 0.29 -0.75 4.58 4.18 1a7fA4 CYS 11 HB2 -0.01 0.12 0.18 -0.04 2.97 3.22 1a7fA4 CYS 11 HB3 -0.01 0.03 0.09 -0.04 2.97 3.04 1a7fA4 SER 12 H 0.03 0.12 0.17 -0.55 8.46 8.23 1a7fA4 SER 12 HA 0.04 0.29 0.91 -0.75 4.49 4.98 1a7fA4 SER 12 HB2 0.12 -0.03 0.10 -0.04 3.95 4.09 1a7fA4 SER 12 HB3 0.25 -0.11 0.12 -0.04 3.93 4.15 1a7fA4 LEU 13 H -0.02 0.23 0.16 -0.55 8.37 8.19 1a7fA4 LEU 13 HA -0.09 0.13 0.44 -0.75 4.35 4.07 1a7fA4 LEU 13 HB2 -0.16 0.03 0.15 -0.04 1.64 1.62 1a7fA4 LEU 13 HB3 -0.38 0.03 -0.02 -0.04 1.64 1.23 1a7fA4 LEU 13 HG -0.10 0.03 0.04 -0.04 1.64 1.57 1a7fA4 LEU 13 HD13 -0.12 0.01 0.00 -0.04 0.93 0.78 1a7fA4 LEU 13 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.71 1a7fA4 TYR 14 H 0.01 0.07 -0.17 -0.55 8.29 7.65 1a7fA4 TYR 14 HA 0.00 0.11 0.37 -0.75 4.56 4.28 1a7fA4 TYR 14 HB2 0.00 -0.02 -0.01 -0.04 3.06 3.00 1a7fA4 TYR 14 HB3 0.01 0.07 0.02 -0.04 2.98 3.04 1a7fA4 TYR 14 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 1a7fA4 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 1a7fA4 GLN 15 H 0.09 0.14 -0.54 -0.55 8.47 7.62 1a7fA4 GLN 15 HA 0.09 0.09 0.43 -0.75 4.36 4.22 1a7fA4 GLN 15 HB2 0.01 0.14 0.15 -0.04 2.15 2.41 1a7fA4 GLN 15 HB3 0.05 0.06 0.04 -0.04 2.02 2.13 1a7fA4 GLN 15 HG2 0.09 -0.14 0.05 -0.04 2.40 2.35 1a7fA4 GLN 15 HG3 0.04 -0.05 0.08 -0.04 2.39 2.43 1a7fA4 GLN 15 HE21 0.05 0.04 0.01 -0.04 6.97 7.03 1a7fA4 GLN 15 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 1a7fA4 LEU 16 H -0.05 0.25 -0.10 -0.55 8.37 7.93 1a7fA4 LEU 16 HA -0.30 0.08 0.36 -0.75 4.35 3.74 1a7fA4 LEU 16 HB2 -0.13 0.04 0.13 -0.04 1.64 1.64 1a7fA4 LEU 16 HB3 -0.15 -0.00 -0.01 -0.04 1.64 1.44 1a7fA4 LEU 16 HG -0.31 0.00 0.02 -0.04 1.64 1.30 1a7fA4 LEU 16 HD13 -0.17 0.00 0.00 -0.04 0.93 0.72 1a7fA4 LEU 16 HD23 -0.93 -0.00 0.03 -0.04 0.89 -0.05 1a7fA4 GLU 17 H 0.02 0.22 -0.78 -0.55 8.60 7.51 1a7fA4 GLU 17 HA 0.03 0.01 0.34 -0.75 4.29 3.91 1a7fA4 GLU 17 HB2 0.04 0.05 0.14 -0.04 2.09 2.29 1a7fA4 GLU 17 HB3 0.07 0.02 -0.03 -0.04 1.99 2.01 1a7fA4 GLU 17 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 1a7fA4 GLU 17 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1a7fA4 ASN 18 H 0.16 0.44 -0.62 -0.55 8.53 7.96 1a7fA4 ASN 18 HA 0.08 0.09 0.64 -0.75 4.76 4.81 1a7fA4 ASN 18 HB2 0.15 0.19 0.14 -0.04 2.88 3.31 1a7fA4 ASN 18 HB3 0.06 -0.05 0.21 -0.04 2.79 2.97 1a7fA4 ASN 18 HD21 0.08 -0.05 -0.27 -0.04 7.03 6.75 1a7fA4 ASN 18 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.66 1a7fA4 TYR 19 H 0.22 0.36 -0.59 -0.55 8.29 7.73 1a7fA4 TYR 19 HA 0.00 0.16 0.85 -0.75 4.56 4.82 1a7fA4 TYR 19 HB2 -0.00 0.31 0.13 -0.04 3.06 3.46 1a7fA4 TYR 19 HB3 -0.00 -0.05 0.15 -0.04 2.98 3.04 1a7fA4 TYR 19 HD2 0.00 -0.04 -0.22 -0.04 7.15 6.85 1a7fA4 TYR 19 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.74 1a7fA4 CYS 20 H 0.08 0.20 -0.17 -0.55 8.50 8.05 1a7fA4 CYS 20 HA 0.04 0.22 0.80 -0.75 4.58 4.89 1a7fA4 CYS 20 HB2 0.03 0.03 0.12 -0.04 2.97 3.11 1a7fA4 CYS 20 HB3 0.03 -0.02 0.18 -0.04 2.97 3.12 1a7fA4 ASN 21 H -0.01 0.13 -0.59 -0.55 8.53 7.52 1a7fA4 ASN 21 HA -0.00 0.11 0.21 -0.75 4.76 4.32 1a7fA4 ASN 21 HB2 -0.04 0.05 -0.03 -0.04 2.88 2.81 1a7fA4 ASN 21 HB3 -0.03 0.01 0.01 -0.04 2.79 2.73 1a7fA4 ASN 21 HD21 -0.03 0.06 -0.02 -0.04 7.03 7.00 1a7fA4 ASN 21 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.66