============================================================================= 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 5.456 -10.476 5.921 -99.200 -91.000 TYR 19 0.840 -2.772 0.106 4.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA7 GLY 1 HA2 0.01 -0.06 0.15 -0.51 4.01 3.60 1a7fA7 GLY 1 HA3 0.01 0.06 0.18 -0.51 4.01 3.75 1a7fA7 ILE 2 H 0.01 0.20 0.10 -0.55 8.25 8.01 1a7fA7 ILE 2 HA 0.01 0.15 0.46 -0.75 4.18 4.04 1a7fA7 ILE 2 HB -0.03 0.06 0.12 -0.04 1.89 2.00 1a7fA7 ILE 2 HG12 0.04 0.02 -0.01 -0.04 1.49 1.49 1a7fA7 ILE 2 HG13 0.21 -0.03 -0.11 -0.04 1.21 1.24 1a7fA7 ILE 2 HG23 0.04 -0.01 0.06 -0.04 0.93 0.98 1a7fA7 ILE 2 HD13 -0.43 0.02 0.05 -0.04 0.88 0.48 1a7fA7 VAL 3 H 0.05 0.11 -0.06 -0.55 8.24 7.79 1a7fA7 VAL 3 HA 0.09 0.15 0.64 -0.75 4.13 4.26 1a7fA7 VAL 3 HB 0.03 0.03 0.01 -0.04 2.12 2.16 1a7fA7 VAL 3 HG13 0.02 0.01 0.08 -0.04 0.97 1.04 1a7fA7 VAL 3 HG23 0.06 0.02 -0.03 -0.04 0.95 0.97 1a7fA7 GLU 4 H 0.04 0.18 -0.74 -0.55 8.60 7.53 1a7fA7 GLU 4 HA 0.02 0.16 0.68 -0.75 4.29 4.40 1a7fA7 GLU 4 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 1a7fA7 GLU 4 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 1a7fA7 GLU 4 HG2 0.01 0.03 0.15 -0.04 2.34 2.49 1a7fA7 GLU 4 HG3 0.01 0.03 0.10 -0.04 2.34 2.44 1a7fA7 GLN 5 H 0.05 0.03 -0.64 -0.55 8.47 7.37 1a7fA7 GLN 5 HA 0.03 0.23 0.85 -0.75 4.36 4.73 1a7fA7 GLN 5 HB2 0.06 0.13 -0.04 -0.04 2.15 2.26 1a7fA7 GLN 5 HB3 0.10 -0.00 -0.01 -0.04 2.02 2.07 1a7fA7 GLN 5 HG2 0.04 0.01 0.10 -0.04 2.40 2.51 1a7fA7 GLN 5 HG3 0.06 0.02 0.00 -0.04 2.39 2.42 1a7fA7 GLN 5 HE21 0.14 0.07 -0.07 -0.04 6.97 7.08 1a7fA7 GLN 5 HE22 0.08 -0.09 -0.10 -0.04 7.69 7.54 1a7fA7 CYS 6 H 0.04 0.04 -0.03 -0.55 8.50 8.00 1a7fA7 CYS 6 HA 0.01 0.23 0.76 -0.75 4.58 4.82 1a7fA7 CYS 6 HB2 0.00 0.03 -0.02 -0.04 2.97 2.94 1a7fA7 CYS 6 HB3 -0.02 -0.03 0.09 -0.04 2.97 2.97 1a7fA7 CYS 7 H 0.02 0.09 -0.14 -0.55 8.50 7.92 1a7fA7 CYS 7 HA 0.00 0.08 0.59 -0.75 4.58 4.49 1a7fA7 CYS 7 HB2 0.01 0.17 0.22 -0.04 2.97 3.33 1a7fA7 CYS 7 HB3 0.01 -0.03 0.25 -0.04 2.97 3.17 1a7fA7 THR 8 H 0.00 0.27 0.11 -0.55 8.28 8.11 1a7fA7 THR 8 HA 0.00 0.11 0.53 -0.75 4.39 4.27 1a7fA7 THR 8 HB 0.01 -0.06 -0.18 -0.04 4.32 4.04 1a7fA7 THR 8 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1a7fA7 SER 9 H -0.00 0.12 0.01 -0.55 8.46 8.04 1a7fA7 SER 9 HA -0.00 0.16 0.59 -0.75 4.49 4.49 1a7fA7 SER 9 HB2 0.00 0.11 -0.25 -0.04 3.95 3.77 1a7fA7 SER 9 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1a7fA7 ILE 10 H -0.00 0.16 0.10 -0.55 8.25 7.96 1a7fA7 ILE 10 HA -0.01 0.17 0.95 -0.75 4.18 4.54 1a7fA7 ILE 10 HB -0.00 0.00 0.10 -0.04 1.89 1.95 1a7fA7 ILE 10 HG12 -0.00 -0.03 0.15 -0.04 1.49 1.57 1a7fA7 ILE 10 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 1a7fA7 ILE 10 HG23 -0.01 0.02 0.03 -0.04 0.93 0.92 1a7fA7 ILE 10 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.72 1a7fA7 CYS 11 H -0.02 0.20 0.15 -0.55 8.50 8.28 1a7fA7 CYS 11 HA -0.00 0.08 0.59 -0.75 4.58 4.50 1a7fA7 CYS 11 HB2 -0.02 0.12 0.13 -0.04 2.97 3.16 1a7fA7 CYS 11 HB3 -0.05 -0.01 0.05 -0.04 2.97 2.92 1a7fA7 SER 12 H 0.01 0.13 0.19 -0.55 8.46 8.24 1a7fA7 SER 12 HA -0.05 0.21 0.76 -0.75 4.49 4.66 1a7fA7 SER 12 HB2 0.10 -0.11 0.11 -0.04 3.95 4.01 1a7fA7 SER 12 HB3 0.09 0.13 0.08 -0.04 3.93 4.19 1a7fA7 LEU 13 H -0.23 0.23 0.18 -0.55 8.37 8.00 1a7fA7 LEU 13 HA -0.14 0.10 0.43 -0.75 4.35 3.98 1a7fA7 LEU 13 HB2 -0.20 0.05 0.14 -0.04 1.64 1.59 1a7fA7 LEU 13 HB3 -0.37 0.03 0.04 -0.04 1.64 1.30 1a7fA7 LEU 13 HG -0.13 0.05 -0.00 -0.04 1.64 1.52 1a7fA7 LEU 13 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1a7fA7 LEU 13 HD23 -0.11 0.00 0.01 -0.04 0.89 0.75 1a7fA7 TYR 14 H -0.42 0.06 -0.23 -0.55 8.29 7.14 1a7fA7 TYR 14 HA 0.00 0.08 0.30 -0.75 4.56 4.19 1a7fA7 TYR 14 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.98 1a7fA7 TYR 14 HB3 0.01 0.07 0.04 -0.04 2.98 3.05 1a7fA7 TYR 14 HD2 -0.00 0.02 0.03 -0.04 7.15 7.15 1a7fA7 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 1a7fA7 GLN 15 H 0.04 0.22 -0.67 -0.55 8.47 7.51 1a7fA7 GLN 15 HA 0.10 0.16 0.64 -0.75 4.36 4.50 1a7fA7 GLN 15 HB2 0.01 0.09 0.11 -0.04 2.15 2.31 1a7fA7 GLN 15 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 1a7fA7 GLN 15 HG2 0.09 -0.10 -0.12 -0.04 2.40 2.23 1a7fA7 GLN 15 HG3 0.05 -0.02 0.01 -0.04 2.39 2.39 1a7fA7 GLN 15 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 1a7fA7 GLN 15 HE22 0.05 0.03 -0.01 -0.04 7.69 7.71 1a7fA7 LEU 16 H -0.09 0.18 0.02 -0.55 8.37 7.93 1a7fA7 LEU 16 HA -0.58 0.09 0.34 -0.75 4.35 3.45 1a7fA7 LEU 16 HB2 -0.18 -0.02 0.14 -0.04 1.64 1.55 1a7fA7 LEU 16 HB3 -0.21 0.01 -0.02 -0.04 1.64 1.39 1a7fA7 LEU 16 HG -0.50 -0.02 -0.01 -0.04 1.64 1.07 1a7fA7 LEU 16 HD13 -0.20 -0.00 -0.03 -0.04 0.93 0.66 1a7fA7 LEU 16 HD23 -1.08 0.01 0.02 -0.04 0.89 -0.20 1a7fA7 GLU 17 H 0.02 0.30 -0.66 -0.55 8.60 7.72 1a7fA7 GLU 17 HA 0.04 0.00 0.32 -0.75 4.29 3.90 1a7fA7 GLU 17 HB2 0.05 0.02 0.02 -0.04 2.09 2.14 1a7fA7 GLU 17 HB3 0.08 0.09 -0.06 -0.04 1.99 2.06 1a7fA7 GLU 17 HG2 0.06 -0.00 -0.01 -0.04 2.34 2.34 1a7fA7 GLU 17 HG3 0.05 -0.03 0.12 -0.04 2.34 2.44 1a7fA7 ASN 18 H 0.19 0.41 -0.60 -0.55 8.53 7.98 1a7fA7 ASN 18 HA 0.08 0.10 0.68 -0.75 4.76 4.87 1a7fA7 ASN 18 HB2 0.14 0.15 0.13 -0.04 2.88 3.26 1a7fA7 ASN 18 HB3 0.04 -0.04 0.22 -0.04 2.79 2.98 1a7fA7 ASN 18 HD21 0.08 0.06 0.04 -0.04 7.03 7.17 1a7fA7 ASN 18 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 1a7fA7 TYR 19 H 0.23 0.34 -0.53 -0.55 8.29 7.78 1a7fA7 TYR 19 HA 0.00 0.18 0.88 -0.75 4.56 4.88 1a7fA7 TYR 19 HB2 -0.00 0.26 0.12 -0.04 3.06 3.40 1a7fA7 TYR 19 HB3 -0.00 -0.05 0.11 -0.04 2.98 3.00 1a7fA7 TYR 19 HD2 0.00 -0.08 -0.26 -0.04 7.15 6.78 1a7fA7 TYR 19 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 1a7fA7 CYS 20 H 0.09 0.15 -0.04 -0.55 8.50 8.16 1a7fA7 CYS 20 HA 0.05 0.15 0.60 -0.75 4.58 4.63 1a7fA7 CYS 20 HB2 0.04 0.02 0.06 -0.04 2.97 3.05 1a7fA7 CYS 20 HB3 0.03 -0.01 0.17 -0.04 2.97 3.11 1a7fA7 ASN 21 H 0.00 0.04 -0.72 -0.55 8.53 7.31 1a7fA7 ASN 21 HA -0.00 0.22 0.62 -0.75 4.76 4.85 1a7fA7 ASN 21 HB2 -0.02 0.01 0.01 -0.04 2.88 2.84 1a7fA7 ASN 21 HB3 -0.00 -0.00 -0.10 -0.04 2.79 2.65 1a7fA7 ASN 21 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 1a7fA7 ASN 21 HD22 -0.05 0.14 0.01 -0.04 7.74 7.81