============================================================================= 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 5.494 -10.538 5.292 -99.200 -91.000 TYR 19 0.840 -2.941 0.026 5.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA3 GLY 1 HA2 0.02 -0.08 0.15 -0.51 4.01 3.59 1a7fA3 GLY 1 HA3 0.01 0.05 0.21 -0.51 4.01 3.77 1a7fA3 ILE 2 H 0.04 -0.15 0.14 -0.55 8.25 7.72 1a7fA3 ILE 2 HA 0.09 0.15 0.54 -0.75 4.18 4.20 1a7fA3 ILE 2 HB -0.00 0.20 -0.14 -0.04 1.89 1.91 1a7fA3 ILE 2 HG12 0.24 -0.04 -0.17 -0.04 1.49 1.48 1a7fA3 ILE 2 HG13 -0.03 0.02 0.09 -0.04 1.21 1.25 1a7fA3 ILE 2 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.90 1a7fA3 ILE 2 HD13 -0.10 0.01 -0.01 -0.04 0.88 0.74 1a7fA3 VAL 3 H 0.05 0.15 0.22 -0.55 8.24 8.11 1a7fA3 VAL 3 HA 0.07 0.21 0.71 -0.75 4.13 4.37 1a7fA3 VAL 3 HB 0.03 0.01 0.09 -0.04 2.12 2.22 1a7fA3 VAL 3 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 1a7fA3 VAL 3 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 1a7fA3 GLU 4 H 0.03 -0.02 0.05 -0.55 8.60 8.12 1a7fA3 GLU 4 HA 0.01 0.09 0.36 -0.75 4.29 3.99 1a7fA3 GLU 4 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 1a7fA3 GLU 4 HB3 0.02 0.05 0.10 -0.04 1.99 2.11 1a7fA3 GLU 4 HG2 0.02 -0.10 0.06 -0.04 2.34 2.29 1a7fA3 GLU 4 HG3 0.03 -0.01 -0.21 -0.04 2.34 2.11 1a7fA3 GLN 5 H 0.04 0.05 -0.85 -0.55 8.47 7.17 1a7fA3 GLN 5 HA 0.02 0.05 0.26 -0.75 4.36 3.95 1a7fA3 GLN 5 HB2 0.07 0.06 -0.02 -0.04 2.15 2.22 1a7fA3 GLN 5 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1a7fA3 GLN 5 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.28 1a7fA3 GLN 5 HG3 0.01 0.01 -0.21 -0.04 2.39 2.16 1a7fA3 GLN 5 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.89 1a7fA3 GLN 5 HE22 0.03 0.01 -0.03 -0.04 7.69 7.67 1a7fA3 CYS 6 H -0.01 0.20 -0.12 -0.55 8.50 8.03 1a7fA3 CYS 6 HA -0.01 0.22 0.80 -0.75 4.58 4.84 1a7fA3 CYS 6 HB2 -0.05 0.03 0.00 -0.04 2.97 2.91 1a7fA3 CYS 6 HB3 -0.04 -0.04 0.16 -0.04 2.97 3.01 1a7fA3 CYS 7 H -0.00 0.16 -0.30 -0.55 8.50 7.80 1a7fA3 CYS 7 HA -0.01 0.07 0.43 -0.75 4.58 4.31 1a7fA3 CYS 7 HB2 0.01 0.00 0.07 -0.04 2.97 3.00 1a7fA3 CYS 7 HB3 0.00 -0.01 -0.09 -0.04 2.97 2.83 1a7fA3 THR 8 H -0.00 0.16 -0.28 -0.55 8.28 7.61 1a7fA3 THR 8 HA -0.00 0.08 0.55 -0.75 4.39 4.26 1a7fA3 THR 8 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1a7fA3 THR 8 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.15 1a7fA3 SER 9 H -0.00 0.08 -0.10 -0.55 8.46 7.89 1a7fA3 SER 9 HA -0.01 0.20 0.81 -0.75 4.49 4.74 1a7fA3 SER 9 HB2 -0.00 -0.04 -0.10 -0.04 3.95 3.76 1a7fA3 SER 9 HB3 -0.00 0.08 -0.03 -0.04 3.93 3.94 1a7fA3 ILE 10 H -0.01 0.09 0.14 -0.55 8.25 7.92 1a7fA3 ILE 10 HA -0.02 0.14 0.68 -0.75 4.18 4.22 1a7fA3 ILE 10 HB -0.01 -0.03 0.16 -0.04 1.89 1.96 1a7fA3 ILE 10 HG12 -0.02 0.04 0.00 -0.04 1.49 1.47 1a7fA3 ILE 10 HG13 -0.02 -0.02 0.03 -0.04 1.21 1.16 1a7fA3 ILE 10 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 1a7fA3 ILE 10 HD13 -0.03 -0.02 0.08 -0.04 0.88 0.87 1a7fA3 CYS 11 H -0.04 0.12 0.14 -0.55 8.50 8.18 1a7fA3 CYS 11 HA -0.01 0.24 0.87 -0.75 4.58 4.93 1a7fA3 CYS 11 HB2 -0.01 -0.09 0.13 -0.04 2.97 2.97 1a7fA3 CYS 11 HB3 -0.02 0.13 -0.14 -0.04 2.97 2.90 1a7fA3 SER 12 H -0.01 0.18 0.16 -0.55 8.46 8.23 1a7fA3 SER 12 HA -0.12 0.24 0.94 -0.75 4.49 4.80 1a7fA3 SER 12 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 1a7fA3 SER 12 HB3 0.10 -0.10 0.07 -0.04 3.93 3.96 1a7fA3 LEU 13 H -0.33 0.27 0.16 -0.55 8.37 7.92 1a7fA3 LEU 13 HA -0.16 0.08 0.43 -0.75 4.35 3.95 1a7fA3 LEU 13 HB2 -0.24 0.04 0.15 -0.04 1.64 1.56 1a7fA3 LEU 13 HB3 -0.27 0.05 -0.01 -0.04 1.64 1.37 1a7fA3 LEU 13 HG -0.11 0.06 0.02 -0.04 1.64 1.57 1a7fA3 LEU 13 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.81 1a7fA3 LEU 13 HD23 -0.12 0.01 -0.00 -0.04 0.89 0.74 1a7fA3 TYR 14 H -0.51 0.04 -0.47 -0.55 8.29 6.80 1a7fA3 TYR 14 HA -0.00 0.10 0.34 -0.75 4.56 4.24 1a7fA3 TYR 14 HB2 -0.00 0.01 -0.03 -0.04 3.06 2.99 1a7fA3 TYR 14 HB3 0.00 0.07 0.06 -0.04 2.98 3.07 1a7fA3 TYR 14 HD2 -0.00 0.03 -0.00 -0.04 7.15 7.13 1a7fA3 TYR 14 HE2 -0.00 0.04 0.00 -0.04 6.85 6.84 1a7fA3 GLN 15 H 0.02 0.28 -0.49 -0.55 8.47 7.74 1a7fA3 GLN 15 HA 0.08 0.17 0.64 -0.75 4.36 4.50 1a7fA3 GLN 15 HB2 -0.00 0.06 0.12 -0.04 2.15 2.29 1a7fA3 GLN 15 HB3 0.05 0.04 -0.02 -0.04 2.02 2.05 1a7fA3 GLN 15 HG2 0.06 0.05 -0.00 -0.04 2.40 2.47 1a7fA3 GLN 15 HG3 0.08 -0.07 -0.12 -0.04 2.39 2.24 1a7fA3 GLN 15 HE21 0.04 0.03 -0.01 -0.04 6.97 7.00 1a7fA3 GLN 15 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1a7fA3 LEU 16 H -0.10 0.12 -0.01 -0.55 8.37 7.83 1a7fA3 LEU 16 HA -0.60 0.10 0.39 -0.75 4.35 3.48 1a7fA3 LEU 16 HB2 -0.19 -0.04 0.16 -0.04 1.64 1.53 1a7fA3 LEU 16 HB3 -0.21 0.03 -0.02 -0.04 1.64 1.39 1a7fA3 LEU 16 HG -0.44 -0.03 0.01 -0.04 1.64 1.15 1a7fA3 LEU 16 HD13 -0.19 0.00 -0.01 -0.04 0.93 0.69 1a7fA3 LEU 16 HD23 -0.92 0.01 0.05 -0.04 0.89 -0.01 1a7fA3 GLU 17 H -0.00 0.30 -0.51 -0.55 8.60 7.85 1a7fA3 GLU 17 HA 0.03 0.02 0.34 -0.75 4.29 3.93 1a7fA3 GLU 17 HB2 0.05 0.05 0.06 -0.04 2.09 2.21 1a7fA3 GLU 17 HB3 0.07 0.09 -0.07 -0.04 1.99 2.04 1a7fA3 GLU 17 HG2 0.06 0.00 0.00 -0.04 2.34 2.36 1a7fA3 GLU 17 HG3 0.04 -0.02 0.13 -0.04 2.34 2.45 1a7fA3 ASN 18 H 0.15 0.38 -0.70 -0.55 8.53 7.81 1a7fA3 ASN 18 HA 0.09 0.11 0.65 -0.75 4.76 4.85 1a7fA3 ASN 18 HB2 0.10 0.00 0.07 -0.04 2.88 3.01 1a7fA3 ASN 18 HB3 0.16 0.06 0.12 -0.04 2.79 3.09 1a7fA3 ASN 18 HD21 0.05 0.01 -0.00 -0.04 7.03 7.04 1a7fA3 ASN 18 HD22 0.03 -0.02 0.02 -0.04 7.74 7.72 1a7fA3 TYR 19 H 0.24 0.36 -0.59 -0.55 8.29 7.75 1a7fA3 TYR 19 HA 0.00 0.16 0.81 -0.75 4.56 4.78 1a7fA3 TYR 19 HB2 0.00 0.27 0.15 -0.04 3.06 3.44 1a7fA3 TYR 19 HB3 0.00 -0.05 0.17 -0.04 2.98 3.05 1a7fA3 TYR 19 HD2 0.00 -0.06 -0.23 -0.04 7.15 6.82 1a7fA3 TYR 19 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 1a7fA3 CYS 20 H 0.09 0.17 -0.27 -0.55 8.50 7.94 1a7fA3 CYS 20 HA 0.05 0.17 0.65 -0.75 4.58 4.69 1a7fA3 CYS 20 HB2 0.04 0.02 0.11 -0.04 2.97 3.09 1a7fA3 CYS 20 HB3 0.03 -0.02 0.18 -0.04 2.97 3.12 1a7fA3 ASN 21 H -0.00 0.18 -0.79 -0.55 8.53 7.37 1a7fA3 ASN 21 HA -0.00 0.14 0.35 -0.75 4.76 4.49 1a7fA3 ASN 21 HB2 -0.05 0.03 0.01 -0.04 2.88 2.82 1a7fA3 ASN 21 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.75 1a7fA3 ASN 21 HD21 -0.11 -0.02 0.03 -0.04 7.03 6.89 1a7fA3 ASN 21 HD22 -0.04 0.09 0.04 -0.04 7.74 7.78