============================================================================= 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 4.065 -6.590 9.895 -99.200 -91.000 TYR 19 0.840 -3.859 0.289 4.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA1 GLY 1 HA2 0.03 -0.09 0.19 -0.51 4.01 3.63 1a7fA1 GLY 1 HA3 0.02 -0.03 0.08 -0.51 4.01 3.57 1a7fA1 ILE 2 H 0.07 -0.05 0.10 -0.55 8.25 7.82 1a7fA1 ILE 2 HA 0.00 0.28 0.89 -0.75 4.18 4.59 1a7fA1 ILE 2 HB 0.26 -0.09 0.07 -0.04 1.89 2.10 1a7fA1 ILE 2 HG12 0.22 0.11 -0.09 -0.04 1.49 1.69 1a7fA1 ILE 2 HG13 0.06 0.18 -0.46 -0.04 1.21 0.95 1a7fA1 ILE 2 HG23 -0.10 0.03 -0.21 -0.04 0.93 0.60 1a7fA1 ILE 2 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.87 1a7fA1 VAL 3 H 0.06 0.07 0.16 -0.55 8.24 7.99 1a7fA1 VAL 3 HA -0.06 0.19 0.50 -0.75 4.13 4.01 1a7fA1 VAL 3 HB 0.03 -0.08 0.18 -0.04 2.12 2.20 1a7fA1 VAL 3 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.88 1a7fA1 VAL 3 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1a7fA1 GLU 4 H 0.02 0.08 0.03 -0.55 8.60 8.18 1a7fA1 GLU 4 HA 0.00 0.06 0.36 -0.75 4.29 3.96 1a7fA1 GLU 4 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1a7fA1 GLU 4 HB3 0.01 0.07 -0.10 -0.04 1.99 1.94 1a7fA1 GLU 4 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 1a7fA1 GLU 4 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 1a7fA1 GLN 5 H 0.01 -0.08 -1.10 -0.55 8.47 6.75 1a7fA1 GLN 5 HA 0.01 0.06 0.23 -0.75 4.36 3.91 1a7fA1 GLN 5 HB2 0.01 -0.03 -0.37 -0.04 2.15 1.71 1a7fA1 GLN 5 HB3 0.00 0.03 -0.11 -0.04 2.02 1.90 1a7fA1 GLN 5 HG2 0.03 -0.05 -0.03 -0.04 2.40 2.30 1a7fA1 GLN 5 HG3 0.02 -0.03 0.01 -0.04 2.39 2.35 1a7fA1 GLN 5 HE21 0.02 -0.16 -0.17 -0.04 6.97 6.62 1a7fA1 GLN 5 HE22 0.02 0.08 -0.02 -0.04 7.69 7.73 1a7fA1 CYS 6 H -0.01 0.35 -0.35 -0.55 8.50 7.94 1a7fA1 CYS 6 HA 0.00 0.15 0.52 -0.75 4.58 4.50 1a7fA1 CYS 6 HB2 0.00 -0.03 -0.11 -0.04 2.97 2.79 1a7fA1 CYS 6 HB3 -0.00 -0.01 -0.04 -0.04 2.97 2.88 1a7fA1 CYS 7 H -0.00 0.22 -0.12 -0.55 8.50 8.06 1a7fA1 CYS 7 HA -0.02 0.07 0.48 -0.75 4.58 4.36 1a7fA1 CYS 7 HB2 -0.00 0.00 0.05 -0.04 2.97 2.98 1a7fA1 CYS 7 HB3 -0.00 -0.00 -0.01 -0.04 2.97 2.91 1a7fA1 THR 8 H -0.00 0.09 -0.19 -0.55 8.28 7.62 1a7fA1 THR 8 HA -0.00 0.18 0.67 -0.75 4.39 4.48 1a7fA1 THR 8 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1a7fA1 THR 8 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 1a7fA1 SER 9 H -0.00 0.48 -0.80 -0.55 8.46 7.59 1a7fA1 SER 9 HA -0.00 0.10 0.44 -0.75 4.49 4.27 1a7fA1 SER 9 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 1a7fA1 SER 9 HB3 0.00 0.11 -0.03 -0.04 3.93 3.97 1a7fA1 ILE 10 H 0.00 0.18 0.04 -0.55 8.25 7.93 1a7fA1 ILE 10 HA -0.00 0.18 0.93 -0.75 4.18 4.53 1a7fA1 ILE 10 HB 0.00 0.02 0.14 -0.04 1.89 2.02 1a7fA1 ILE 10 HG12 -0.00 0.07 -0.27 -0.04 1.49 1.24 1a7fA1 ILE 10 HG13 0.00 -0.04 0.03 -0.04 1.21 1.17 1a7fA1 ILE 10 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1a7fA1 ILE 10 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 1a7fA1 CYS 11 H 0.01 0.20 -0.01 -0.55 8.50 8.14 1a7fA1 CYS 11 HA 0.03 0.16 0.62 -0.75 4.58 4.63 1a7fA1 CYS 11 HB2 0.02 0.02 0.12 -0.04 2.97 3.09 1a7fA1 CYS 11 HB3 0.08 -0.01 0.10 -0.04 2.97 3.09 1a7fA1 SER 12 H 0.05 0.21 0.15 -0.55 8.46 8.32 1a7fA1 SER 12 HA 0.06 0.12 0.43 -0.75 4.49 4.35 1a7fA1 SER 12 HB2 0.25 -0.01 -0.21 -0.04 3.95 3.94 1a7fA1 SER 12 HB3 0.21 -0.21 0.04 -0.04 3.93 3.94 1a7fA1 LEU 13 H 0.06 0.26 0.15 -0.55 8.37 8.28 1a7fA1 LEU 13 HA -0.01 0.09 0.47 -0.75 4.35 4.14 1a7fA1 LEU 13 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 1a7fA1 LEU 13 HB3 0.04 0.03 0.08 -0.04 1.64 1.74 1a7fA1 LEU 13 HG 0.01 0.06 -0.01 -0.04 1.64 1.65 1a7fA1 LEU 13 HD13 0.03 -0.00 -0.23 -0.04 0.93 0.68 1a7fA1 LEU 13 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1a7fA1 TYR 14 H 0.22 0.07 -0.31 -0.55 8.29 7.73 1a7fA1 TYR 14 HA 0.01 0.09 0.33 -0.75 4.56 4.23 1a7fA1 TYR 14 HB2 0.01 0.06 0.07 -0.04 3.06 3.15 1a7fA1 TYR 14 HB3 0.00 -0.05 0.06 -0.04 2.98 2.96 1a7fA1 TYR 14 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.98 1a7fA1 TYR 14 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 1a7fA1 GLN 15 H -0.15 0.24 -0.57 -0.55 8.47 7.45 1a7fA1 GLN 15 HA -0.57 0.15 0.54 -0.75 4.36 3.72 1a7fA1 GLN 15 HB2 -0.24 -0.02 0.10 -0.04 2.15 1.95 1a7fA1 GLN 15 HB3 -0.14 0.01 0.09 -0.04 2.02 1.93 1a7fA1 GLN 15 HG2 -0.08 0.01 0.10 -0.04 2.40 2.38 1a7fA1 GLN 15 HG3 -0.14 -0.02 0.07 -0.04 2.39 2.26 1a7fA1 GLN 15 HE21 -0.03 0.31 0.16 -0.04 6.97 7.37 1a7fA1 GLN 15 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 1a7fA1 LEU 16 H -0.12 0.15 -0.00 -0.55 8.37 7.85 1a7fA1 LEU 16 HA -0.25 0.05 0.36 -0.75 4.35 3.75 1a7fA1 LEU 16 HB2 -0.10 -0.00 0.16 -0.04 1.64 1.65 1a7fA1 LEU 16 HB3 -0.12 0.02 0.01 -0.04 1.64 1.51 1a7fA1 LEU 16 HG -0.26 -0.02 -0.00 -0.04 1.64 1.32 1a7fA1 LEU 16 HD13 -0.14 0.00 0.00 -0.04 0.93 0.76 1a7fA1 LEU 16 HD23 -0.70 0.00 0.01 -0.04 0.89 0.16 1a7fA1 GLU 17 H -0.05 0.27 -0.75 -0.55 8.60 7.53 1a7fA1 GLU 17 HA 0.02 0.01 0.33 -0.75 4.29 3.90 1a7fA1 GLU 17 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1a7fA1 GLU 17 HB3 0.01 0.08 -0.06 -0.04 1.99 1.98 1a7fA1 GLU 17 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 1a7fA1 GLU 17 HG3 0.04 -0.04 0.00 -0.04 2.34 2.30 1a7fA1 ASN 18 H 0.06 0.41 -0.62 -0.55 8.53 7.84 1a7fA1 ASN 18 HA 0.02 0.11 0.64 -0.75 4.76 4.77 1a7fA1 ASN 18 HB2 0.06 0.13 0.10 -0.04 2.88 3.13 1a7fA1 ASN 18 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.87 1a7fA1 ASN 18 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 1a7fA1 ASN 18 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 1a7fA1 TYR 19 H 0.18 0.39 -0.60 -0.55 8.29 7.72 1a7fA1 TYR 19 HA -0.02 0.15 0.86 -0.75 4.56 4.79 1a7fA1 TYR 19 HB2 -0.02 0.29 0.13 -0.04 3.06 3.42 1a7fA1 TYR 19 HB3 -0.02 -0.04 0.19 -0.04 2.98 3.08 1a7fA1 TYR 19 HD2 -0.03 -0.02 -0.19 -0.04 7.15 6.87 1a7fA1 TYR 19 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.72 1a7fA1 CYS 20 H 0.04 0.18 -0.23 -0.55 8.50 7.94 1a7fA1 CYS 20 HA 0.03 0.21 0.81 -0.75 4.58 4.88 1a7fA1 CYS 20 HB2 0.03 0.05 0.09 -0.04 2.97 3.10 1a7fA1 CYS 20 HB3 0.02 -0.01 0.20 -0.04 2.97 3.14 1a7fA1 ASN 21 H -0.03 0.05 -0.52 -0.55 8.53 7.49 1a7fA1 ASN 21 HA -0.02 0.12 0.25 -0.75 4.76 4.36 1a7fA1 ASN 21 HB2 -0.08 0.02 -0.00 -0.04 2.88 2.79 1a7fA1 ASN 21 HB3 -0.04 0.01 0.03 -0.04 2.79 2.74 1a7fA1 ASN 21 HD21 -0.03 -0.01 0.00 -0.04 7.03 6.95 1a7fA1 ASN 21 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.65