============================================================================= 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 25.022 9.631 -8.332 -99.200 -91.000 TYR 19 0.840 21.250 -2.076 -6.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA8 GLY 1 HA2 0.00 0.07 0.12 -0.51 4.01 3.70 1aiyA8 GLY 1 HA3 -0.03 -0.11 0.23 -0.51 4.01 3.59 1aiyA8 ILE 2 H -0.11 0.13 0.12 -0.55 8.25 7.83 1aiyA8 ILE 2 HA -0.30 0.23 0.74 -0.75 4.18 4.10 1aiyA8 ILE 2 HB -0.50 0.07 0.02 -0.04 1.89 1.44 1aiyA8 ILE 2 HG12 -0.19 -0.07 0.02 -0.04 1.49 1.21 1aiyA8 ILE 2 HG13 -0.45 0.02 0.05 -0.04 1.21 0.80 1aiyA8 ILE 2 HG23 -0.12 -0.00 -0.03 -0.04 0.93 0.73 1aiyA8 ILE 2 HD13 -0.26 0.02 0.01 -0.04 0.88 0.61 1aiyA8 VAL 3 H -0.08 0.09 0.00 -0.55 8.24 7.71 1aiyA8 VAL 3 HA -0.05 0.12 0.51 -0.75 4.13 3.96 1aiyA8 VAL 3 HB -0.03 0.02 0.10 -0.04 2.12 2.16 1aiyA8 VAL 3 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 1aiyA8 VAL 3 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 1aiyA8 GLU 4 H -0.04 0.20 -0.15 -0.55 8.60 8.06 1aiyA8 GLU 4 HA -0.02 0.14 0.54 -0.75 4.29 4.19 1aiyA8 GLU 4 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.05 1aiyA8 GLU 4 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 1aiyA8 GLU 4 HG2 -0.01 0.01 0.07 -0.04 2.34 2.38 1aiyA8 GLU 4 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1aiyA8 GLN 5 H -0.05 0.01 -1.10 -0.55 8.47 6.78 1aiyA8 GLN 5 HA -0.01 0.24 0.84 -0.75 4.36 4.68 1aiyA8 GLN 5 HB2 -0.03 0.20 -0.06 -0.04 2.15 2.23 1aiyA8 GLN 5 HB3 -0.11 -0.06 0.06 -0.04 2.02 1.87 1aiyA8 GLN 5 HG2 0.03 -0.03 0.13 -0.04 2.40 2.48 1aiyA8 GLN 5 HG3 0.06 0.02 0.02 -0.04 2.39 2.45 1aiyA8 GLN 5 HE21 0.11 -0.01 -0.00 -0.04 6.97 7.02 1aiyA8 GLN 5 HE22 0.24 -0.05 -0.07 -0.04 7.69 7.76 1aiyA8 CYS 6 H -0.06 0.15 -0.01 -0.55 8.50 8.03 1aiyA8 CYS 6 HA -0.01 0.24 0.76 -0.75 4.58 4.81 1aiyA8 CYS 6 HB2 -0.07 0.19 0.14 -0.04 2.97 3.19 1aiyA8 CYS 6 HB3 -0.03 -0.09 0.08 -0.04 2.97 2.89 1aiyA8 CYS 7 H -0.03 0.26 0.18 -0.55 8.50 8.36 1aiyA8 CYS 7 HA -0.01 0.11 0.66 -0.75 4.58 4.58 1aiyA8 CYS 7 HB2 -0.02 -0.04 0.21 -0.04 2.97 3.07 1aiyA8 CYS 7 HB3 -0.02 0.12 0.12 -0.04 2.97 3.15 1aiyA8 THR 8 H -0.01 0.01 -0.55 -0.55 8.28 7.18 1aiyA8 THR 8 HA -0.01 0.13 0.51 -0.75 4.39 4.27 1aiyA8 THR 8 HB -0.00 0.03 -0.07 -0.04 4.32 4.24 1aiyA8 THR 8 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1aiyA8 SER 9 H -0.00 -0.02 -0.47 -0.55 8.46 7.42 1aiyA8 SER 9 HA 0.00 0.05 0.29 -0.75 4.49 4.08 1aiyA8 SER 9 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1aiyA8 SER 9 HB3 0.00 0.15 -0.28 -0.04 3.93 3.76 1aiyA8 ILE 10 H -0.00 0.10 0.01 -0.55 8.25 7.80 1aiyA8 ILE 10 HA 0.00 0.00 0.52 -0.75 4.18 3.95 1aiyA8 ILE 10 HB 0.01 0.24 -0.05 -0.04 1.89 2.05 1aiyA8 ILE 10 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 1aiyA8 ILE 10 HG13 -0.00 0.00 0.02 -0.04 1.21 1.20 1aiyA8 ILE 10 HG23 0.01 -0.04 0.04 -0.04 0.93 0.90 1aiyA8 ILE 10 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 1aiyA8 CYS 11 H 0.01 0.03 0.19 -0.55 8.50 8.18 1aiyA8 CYS 11 HA 0.03 0.22 0.73 -0.75 4.58 4.81 1aiyA8 CYS 11 HB2 0.02 -0.01 0.12 -0.04 2.97 3.06 1aiyA8 CYS 11 HB3 0.06 -0.16 0.15 -0.04 2.97 2.99 1aiyA8 SER 12 H 0.07 0.02 0.18 -0.55 8.46 8.18 1aiyA8 SER 12 HA 0.04 0.34 0.91 -0.75 4.49 5.02 1aiyA8 SER 12 HB2 0.05 0.09 0.09 -0.04 3.95 4.14 1aiyA8 SER 12 HB3 0.08 -0.27 0.14 -0.04 3.93 3.84 1aiyA8 LEU 13 H 0.07 0.21 0.18 -0.55 8.37 8.28 1aiyA8 LEU 13 HA 0.08 0.16 0.47 -0.75 4.35 4.30 1aiyA8 LEU 13 HB2 0.07 0.03 0.15 -0.04 1.64 1.85 1aiyA8 LEU 13 HB3 0.17 0.02 0.03 -0.04 1.64 1.82 1aiyA8 LEU 13 HG 0.07 0.02 0.07 -0.04 1.64 1.76 1aiyA8 LEU 13 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1aiyA8 LEU 13 HD23 0.09 0.01 -0.03 -0.04 0.89 0.93 1aiyA8 TYR 14 H 0.24 0.05 -0.05 -0.55 8.29 7.97 1aiyA8 TYR 14 HA 0.01 0.18 0.51 -0.75 4.56 4.51 1aiyA8 TYR 14 HB2 0.01 -0.06 0.13 -0.04 3.06 3.11 1aiyA8 TYR 14 HB3 0.00 0.07 -0.06 -0.04 2.98 2.96 1aiyA8 TYR 14 HD2 0.00 -0.05 -0.07 -0.04 7.15 6.99 1aiyA8 TYR 14 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 1aiyA8 GLN 15 H 0.15 -0.01 -0.16 -0.55 8.47 7.90 1aiyA8 GLN 15 HA 0.09 0.12 0.41 -0.75 4.36 4.23 1aiyA8 GLN 15 HB2 0.11 -0.15 0.14 -0.04 2.15 2.21 1aiyA8 GLN 15 HB3 0.16 0.12 0.06 -0.04 2.02 2.31 1aiyA8 GLN 15 HG2 0.10 0.03 0.03 -0.04 2.40 2.53 1aiyA8 GLN 15 HG3 0.09 -0.12 0.11 -0.04 2.39 2.43 1aiyA8 GLN 15 HE21 0.05 -0.05 0.03 -0.04 6.97 6.96 1aiyA8 GLN 15 HE22 0.04 0.10 0.02 -0.04 7.69 7.81 1aiyA8 LEU 16 H 0.11 0.35 -0.28 -0.55 8.37 8.00 1aiyA8 LEU 16 HA 0.28 0.04 0.38 -0.75 4.35 4.30 1aiyA8 LEU 16 HB2 0.07 0.09 0.07 -0.04 1.64 1.83 1aiyA8 LEU 16 HB3 0.08 0.01 0.01 -0.04 1.64 1.69 1aiyA8 LEU 16 HG 0.08 -0.14 0.02 -0.04 1.64 1.56 1aiyA8 LEU 16 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.77 1aiyA8 LEU 16 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 1aiyA8 GLU 17 H 0.03 0.14 -0.72 -0.55 8.60 7.50 1aiyA8 GLU 17 HA -0.02 0.03 0.34 -0.75 4.29 3.88 1aiyA8 GLU 17 HB2 -0.12 0.12 0.23 -0.04 2.09 2.28 1aiyA8 GLU 17 HB3 -0.20 0.03 0.05 -0.04 1.99 1.84 1aiyA8 GLU 17 HG2 -0.10 0.02 0.05 -0.04 2.34 2.28 1aiyA8 GLU 17 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.20 1aiyA8 ASN 18 H -0.12 0.31 -0.25 -0.55 8.53 7.92 1aiyA8 ASN 18 HA -0.22 0.02 0.37 -0.75 4.76 4.18 1aiyA8 ASN 18 HB2 -0.61 0.17 0.11 -0.04 2.88 2.50 1aiyA8 ASN 18 HB3 -0.55 -0.05 0.03 -0.04 2.79 2.18 1aiyA8 ASN 18 HD21 -0.11 0.00 0.06 -0.04 7.03 6.93 1aiyA8 ASN 18 HD22 -0.06 -0.06 0.00 -0.04 7.74 7.58 1aiyA8 TYR 19 H -0.06 0.23 -0.68 -0.55 8.29 7.23 1aiyA8 TYR 19 HA -0.01 0.10 0.69 -0.75 4.56 4.59 1aiyA8 TYR 19 HB2 -0.01 0.06 0.18 -0.04 3.06 3.25 1aiyA8 TYR 19 HB3 -0.00 -0.08 0.12 -0.04 2.98 2.98 1aiyA8 TYR 19 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 1aiyA8 TYR 19 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 1aiyA8 CYS 20 H -0.03 0.43 -0.47 -0.55 8.50 7.88 1aiyA8 CYS 20 HA 0.03 -0.01 0.64 -0.75 4.58 4.48 1aiyA8 CYS 20 HB2 0.03 0.13 -0.18 -0.04 2.97 2.90 1aiyA8 CYS 20 HB3 -0.01 0.12 0.09 -0.04 2.97 3.13 1aiyA8 ASN 21 H 0.01 0.13 0.02 -0.55 8.53 8.14 1aiyA8 ASN 21 HA -0.01 0.13 0.26 -0.75 4.76 4.38 1aiyA8 ASN 21 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 1aiyA8 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1aiyA8 ASN 21 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1aiyA8 ASN 21 HD22 0.00 0.00 0.00 -0.04 7.74 7.70