============================================================================= 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 3.598 -10.508 8.033 -99.200 -91.000 TYR 19 0.840 -2.941 0.422 5.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA13 GLY 1 HA2 0.08 -0.09 0.19 -0.51 4.01 3.68 1a7fA13 GLY 1 HA3 0.04 -0.02 0.06 -0.51 4.01 3.58 1a7fA13 ILE 2 H 0.13 0.02 0.10 -0.55 8.25 7.95 1a7fA13 ILE 2 HA -0.00 0.27 0.87 -0.75 4.18 4.56 1a7fA13 ILE 2 HB 0.35 0.01 0.05 -0.04 1.89 2.25 1a7fA13 ILE 2 HG12 -0.27 0.08 -0.14 -0.04 1.49 1.12 1a7fA13 ILE 2 HG13 -0.74 0.04 -0.16 -0.04 1.21 0.30 1a7fA13 ILE 2 HG23 0.18 -0.00 -0.14 -0.04 0.93 0.93 1a7fA13 ILE 2 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.74 1a7fA13 VAL 3 H 0.09 0.05 0.16 -0.55 8.24 7.99 1a7fA13 VAL 3 HA 0.03 0.25 0.57 -0.75 4.13 4.23 1a7fA13 VAL 3 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 1a7fA13 VAL 3 HG13 0.02 0.04 -0.02 -0.04 0.97 0.97 1a7fA13 VAL 3 HG23 0.07 0.02 0.04 -0.04 0.95 1.03 1a7fA13 GLU 4 H 0.04 0.05 0.03 -0.55 8.60 8.16 1a7fA13 GLU 4 HA 0.02 0.14 0.41 -0.75 4.29 4.10 1a7fA13 GLU 4 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 1a7fA13 GLU 4 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 1a7fA13 GLU 4 HG2 0.03 -0.10 0.04 -0.04 2.34 2.28 1a7fA13 GLU 4 HG3 0.03 0.03 -0.26 -0.04 2.34 2.10 1a7fA13 GLN 5 H 0.02 -0.09 -1.01 -0.55 8.47 6.84 1a7fA13 GLN 5 HA 0.01 0.21 0.82 -0.75 4.36 4.65 1a7fA13 GLN 5 HB2 0.02 -0.09 -0.27 -0.04 2.15 1.77 1a7fA13 GLN 5 HB3 0.01 0.08 -0.13 -0.04 2.02 1.93 1a7fA13 GLN 5 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 1a7fA13 GLN 5 HG3 0.01 0.03 -0.06 -0.04 2.39 2.33 1a7fA13 GLN 5 HE21 0.01 -0.00 0.10 -0.04 6.97 7.03 1a7fA13 GLN 5 HE22 0.00 -0.03 0.03 -0.04 7.69 7.66 1a7fA13 CYS 6 H 0.01 0.10 -0.32 -0.55 8.50 7.74 1a7fA13 CYS 6 HA -0.00 0.15 0.77 -0.75 4.58 4.75 1a7fA13 CYS 6 HB2 0.00 0.13 0.20 -0.04 2.97 3.27 1a7fA13 CYS 6 HB3 -0.01 -0.15 0.22 -0.04 2.97 2.98 1a7fA13 CYS 7 H 0.01 0.04 -0.24 -0.55 8.50 7.75 1a7fA13 CYS 7 HA 0.01 0.12 0.65 -0.75 4.58 4.60 1a7fA13 CYS 7 HB2 0.01 0.22 0.14 -0.04 2.97 3.30 1a7fA13 CYS 7 HB3 0.01 -0.08 0.05 -0.04 2.97 2.91 1a7fA13 THR 8 H 0.00 -0.01 -0.08 -0.55 8.28 7.65 1a7fA13 THR 8 HA 0.00 0.10 0.52 -0.75 4.39 4.26 1a7fA13 THR 8 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 1a7fA13 THR 8 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1a7fA13 SER 9 H 0.00 -0.01 -0.15 -0.55 8.46 7.76 1a7fA13 SER 9 HA -0.00 0.20 0.78 -0.75 4.49 4.72 1a7fA13 SER 9 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 1a7fA13 SER 9 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 1a7fA13 ILE 10 H -0.01 0.11 0.13 -0.55 8.25 7.93 1a7fA13 ILE 10 HA -0.01 0.23 0.89 -0.75 4.18 4.53 1a7fA13 ILE 10 HB -0.01 -0.04 0.11 -0.04 1.89 1.91 1a7fA13 ILE 10 HG12 -0.01 0.10 -0.12 -0.04 1.49 1.42 1a7fA13 ILE 10 HG13 -0.01 -0.08 -0.07 -0.04 1.21 1.02 1a7fA13 ILE 10 HG23 -0.02 0.05 0.02 -0.04 0.93 0.94 1a7fA13 ILE 10 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1a7fA13 CYS 11 H -0.02 0.14 0.16 -0.55 8.50 8.24 1a7fA13 CYS 11 HA -0.01 0.16 0.69 -0.75 4.58 4.67 1a7fA13 CYS 11 HB2 -0.04 0.02 0.13 -0.04 2.97 3.04 1a7fA13 CYS 11 HB3 -0.03 -0.14 0.20 -0.04 2.97 2.97 1a7fA13 SER 12 H -0.01 0.10 0.16 -0.55 8.46 8.17 1a7fA13 SER 12 HA -0.07 0.23 0.70 -0.75 4.49 4.60 1a7fA13 SER 12 HB2 0.07 -0.05 0.08 -0.04 3.95 4.02 1a7fA13 SER 12 HB3 -0.07 -0.04 0.17 -0.04 3.93 3.95 1a7fA13 LEU 13 H -0.26 0.22 0.17 -0.55 8.37 7.96 1a7fA13 LEU 13 HA -0.13 0.12 0.42 -0.75 4.35 4.01 1a7fA13 LEU 13 HB2 -0.19 0.06 0.12 -0.04 1.64 1.60 1a7fA13 LEU 13 HB3 -0.42 0.01 0.06 -0.04 1.64 1.25 1a7fA13 LEU 13 HG -0.13 -0.03 -0.07 -0.04 1.64 1.36 1a7fA13 LEU 13 HD13 -0.08 0.01 0.02 -0.04 0.93 0.84 1a7fA13 LEU 13 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.73 1a7fA13 TYR 14 H -0.42 0.06 -0.25 -0.55 8.29 7.12 1a7fA13 TYR 14 HA -0.04 0.09 0.33 -0.75 4.56 4.19 1a7fA13 TYR 14 HB2 -0.04 -0.01 -0.02 -0.04 3.06 2.94 1a7fA13 TYR 14 HB3 -0.03 0.07 0.05 -0.04 2.98 3.02 1a7fA13 TYR 14 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 1a7fA13 TYR 14 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 1a7fA13 GLN 15 H -0.04 0.25 -0.67 -0.55 8.47 7.46 1a7fA13 GLN 15 HA -0.14 0.14 0.51 -0.75 4.36 4.12 1a7fA13 GLN 15 HB2 -0.14 0.01 0.17 -0.04 2.15 2.14 1a7fA13 GLN 15 HB3 -0.25 0.04 0.01 -0.04 2.02 1.78 1a7fA13 GLN 15 HG2 -0.01 -0.14 -0.06 -0.04 2.40 2.14 1a7fA13 GLN 15 HG3 -0.05 -0.06 0.08 -0.04 2.39 2.33 1a7fA13 GLN 15 HE21 -0.04 -0.04 0.04 -0.04 6.97 6.89 1a7fA13 GLN 15 HE22 -0.02 0.15 0.00 -0.04 7.69 7.78 1a7fA13 LEU 16 H -0.17 0.20 0.04 -0.55 8.37 7.90 1a7fA13 LEU 16 HA -0.32 0.05 0.34 -0.75 4.35 3.66 1a7fA13 LEU 16 HB2 -0.06 0.03 0.04 -0.04 1.64 1.61 1a7fA13 LEU 16 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1a7fA13 LEU 16 HG -0.13 -0.08 0.07 -0.04 1.64 1.46 1a7fA13 LEU 16 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 1a7fA13 LEU 16 HD23 0.06 0.00 0.00 -0.04 0.89 0.92 1a7fA13 GLU 17 H -0.07 0.24 -0.76 -0.55 8.60 7.46 1a7fA13 GLU 17 HA 0.01 0.05 0.37 -0.75 4.29 3.96 1a7fA13 GLU 17 HB2 -0.01 0.13 0.01 -0.04 2.09 2.17 1a7fA13 GLU 17 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 1a7fA13 GLU 17 HG2 0.03 0.00 0.03 -0.04 2.34 2.35 1a7fA13 GLU 17 HG3 0.05 -0.05 -0.05 -0.04 2.34 2.24 1a7fA13 ASN 18 H -0.01 0.41 -0.20 -0.55 8.53 8.18 1a7fA13 ASN 18 HA 0.07 0.04 0.42 -0.75 4.76 4.54 1a7fA13 ASN 18 HB2 0.02 0.17 0.15 -0.04 2.88 3.18 1a7fA13 ASN 18 HB3 0.12 -0.06 0.08 -0.04 2.79 2.89 1a7fA13 ASN 18 HD21 0.05 -0.02 0.05 -0.04 7.03 7.08 1a7fA13 ASN 18 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 1a7fA13 TYR 19 H 0.13 0.22 -0.93 -0.55 8.29 7.16 1a7fA13 TYR 19 HA 0.01 0.06 0.55 -0.75 4.56 4.42 1a7fA13 TYR 19 HB2 0.01 0.16 0.15 -0.04 3.06 3.34 1a7fA13 TYR 19 HB3 0.01 -0.04 0.20 -0.04 2.98 3.10 1a7fA13 TYR 19 HD2 0.01 0.01 -0.24 -0.04 7.15 6.89 1a7fA13 TYR 19 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.70 1a7fA13 CYS 20 H 0.11 0.25 -0.76 -0.55 8.50 7.55 1a7fA13 CYS 20 HA 0.05 0.18 0.80 -0.75 4.58 4.86 1a7fA13 CYS 20 HB2 0.05 0.07 0.13 -0.04 2.97 3.18 1a7fA13 CYS 20 HB3 0.03 -0.07 0.19 -0.04 2.97 3.08 1a7fA13 ASN 21 H 0.04 0.14 -0.50 -0.55 8.53 7.66 1a7fA13 ASN 21 HA 0.02 0.10 0.23 -0.75 4.76 4.37 1a7fA13 ASN 21 HB2 0.00 0.01 0.03 -0.04 2.88 2.88 1a7fA13 ASN 21 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 1a7fA13 ASN 21 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1a7fA13 ASN 21 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73