============================================================================= 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 -19.933 15.037 4.723 -99.200 -91.000 TYR 19 0.840 -7.674 18.661 7.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA14 GLY 1 HA2 0.02 0.02 0.14 -0.51 4.01 3.68 2aiyA14 GLY 1 HA3 0.01 -0.18 0.20 -0.51 4.01 3.52 2aiyA14 ILE 2 H -0.05 -0.15 0.09 -0.55 8.25 7.59 2aiyA14 ILE 2 HA -0.15 0.19 0.49 -0.75 4.18 3.96 2aiyA14 ILE 2 HB -0.73 0.25 -0.06 -0.04 1.89 1.31 2aiyA14 ILE 2 HG12 -0.32 -0.05 -0.27 -0.04 1.49 0.80 2aiyA14 ILE 2 HG13 -0.84 0.02 0.05 -0.04 1.21 0.41 2aiyA14 ILE 2 HG23 -0.18 -0.04 -0.05 -0.04 0.93 0.61 2aiyA14 ILE 2 HD13 -0.55 0.02 -0.02 -0.04 0.88 0.28 2aiyA14 VAL 3 H -0.08 0.09 0.17 -0.55 8.24 7.86 2aiyA14 VAL 3 HA -0.07 0.21 0.54 -0.75 4.13 4.06 2aiyA14 VAL 3 HB -0.04 -0.14 0.24 -0.04 2.12 2.15 2aiyA14 VAL 3 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 2aiyA14 VAL 3 HG23 -0.06 0.04 0.06 -0.04 0.95 0.95 2aiyA14 GLU 4 H -0.02 0.14 0.11 -0.55 8.60 8.27 2aiyA14 GLU 4 HA -0.01 0.17 0.31 -0.75 4.29 4.01 2aiyA14 GLU 4 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2aiyA14 GLU 4 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2aiyA14 GLU 4 HG2 0.00 0.03 -0.18 -0.04 2.34 2.15 2aiyA14 GLU 4 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 2aiyA14 GLN 5 H -0.01 -0.10 -0.55 -0.55 8.47 7.26 2aiyA14 GLN 5 HA 0.02 0.10 0.21 -0.75 4.36 3.93 2aiyA14 GLN 5 HB2 0.03 0.01 -0.16 -0.04 2.15 1.99 2aiyA14 GLN 5 HB3 0.01 -0.04 -0.30 -0.04 2.02 1.65 2aiyA14 GLN 5 HG2 0.06 -0.02 -0.35 -0.04 2.40 2.05 2aiyA14 GLN 5 HG3 0.05 0.00 -0.08 -0.04 2.39 2.31 2aiyA14 GLN 5 HE21 0.17 0.15 -0.08 -0.04 6.97 7.17 2aiyA14 GLN 5 HE22 0.08 -0.03 -0.17 -0.04 7.69 7.52 2aiyA14 CYS 6 H -0.01 0.32 -0.46 -0.55 8.50 7.80 2aiyA14 CYS 6 HA 0.02 0.12 0.76 -0.75 4.58 4.73 2aiyA14 CYS 6 HB2 -0.01 0.20 0.16 -0.04 2.97 3.28 2aiyA14 CYS 6 HB3 0.02 -0.14 0.11 -0.04 2.97 2.92 2aiyA14 CYS 7 H -0.01 0.69 0.05 -0.55 8.50 8.68 2aiyA14 CYS 7 HA -0.00 0.09 0.58 -0.75 4.58 4.50 2aiyA14 CYS 7 HB2 -0.01 -0.02 0.07 -0.04 2.97 2.96 2aiyA14 CYS 7 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.90 2aiyA14 THR 8 H 0.01 0.07 -0.89 -0.55 8.28 6.91 2aiyA14 THR 8 HA 0.00 0.19 0.90 -0.75 4.39 4.73 2aiyA14 THR 8 HB 0.00 0.10 -0.12 -0.04 4.32 4.26 2aiyA14 THR 8 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 2aiyA14 SER 9 H 0.01 0.01 0.07 -0.55 8.46 8.00 2aiyA14 SER 9 HA 0.01 0.11 0.54 -0.75 4.49 4.39 2aiyA14 SER 9 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 2aiyA14 SER 9 HB3 0.01 -0.02 0.20 -0.04 3.93 4.08 2aiyA14 ILE 10 H 0.01 0.09 0.21 -0.55 8.25 8.00 2aiyA14 ILE 10 HA 0.02 0.04 0.53 -0.75 4.18 4.02 2aiyA14 ILE 10 HB 0.01 0.25 0.03 -0.04 1.89 2.14 2aiyA14 ILE 10 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 2aiyA14 ILE 10 HG13 0.01 -0.01 0.07 -0.04 1.21 1.24 2aiyA14 ILE 10 HG23 0.02 0.04 -0.05 -0.04 0.93 0.90 2aiyA14 ILE 10 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 2aiyA14 CYS 11 H 0.03 0.06 0.19 -0.55 8.50 8.23 2aiyA14 CYS 11 HA 0.04 0.18 0.67 -0.75 4.58 4.72 2aiyA14 CYS 11 HB2 0.07 0.01 0.05 -0.04 2.97 3.05 2aiyA14 CYS 11 HB3 0.08 -0.09 0.09 -0.04 2.97 3.01 2aiyA14 SER 12 H 0.05 0.10 0.14 -0.55 8.46 8.21 2aiyA14 SER 12 HA 0.05 0.21 0.57 -0.75 4.49 4.57 2aiyA14 SER 12 HB2 0.06 -0.09 0.07 -0.04 3.95 3.95 2aiyA14 SER 12 HB3 0.06 -0.04 0.15 -0.04 3.93 4.06 2aiyA14 LEU 13 H 0.10 0.20 0.18 -0.55 8.37 8.30 2aiyA14 LEU 13 HA 0.04 0.17 0.44 -0.75 4.35 4.24 2aiyA14 LEU 13 HB2 0.09 0.06 0.19 -0.04 1.64 1.94 2aiyA14 LEU 13 HB3 0.21 -0.05 0.15 -0.04 1.64 1.91 2aiyA14 LEU 13 HG 0.01 0.04 0.03 -0.04 1.64 1.68 2aiyA14 LEU 13 HD13 -0.16 0.01 -0.16 -0.04 0.93 0.57 2aiyA14 LEU 13 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2aiyA14 TYR 14 H 0.41 0.14 0.02 -0.55 8.29 8.31 2aiyA14 TYR 14 HA -0.01 0.12 0.42 -0.75 4.56 4.33 2aiyA14 TYR 14 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.04 2aiyA14 TYR 14 HB3 -0.02 0.08 0.05 -0.04 2.98 3.04 2aiyA14 TYR 14 HD2 -0.01 -0.06 0.06 -0.04 7.15 7.10 2aiyA14 TYR 14 HE2 -0.01 0.02 0.01 -0.04 6.85 6.84 2aiyA14 GLN 15 H 0.11 -0.00 -0.81 -0.55 8.47 7.21 2aiyA14 GLN 15 HA -0.00 0.13 0.42 -0.75 4.36 4.15 2aiyA14 GLN 15 HB2 0.05 -0.07 0.06 -0.04 2.15 2.14 2aiyA14 GLN 15 HB3 0.07 0.22 0.07 -0.04 2.02 2.34 2aiyA14 GLN 15 HG2 0.11 0.06 -0.11 -0.04 2.40 2.43 2aiyA14 GLN 15 HG3 0.02 0.04 0.06 -0.04 2.39 2.48 2aiyA14 GLN 15 HE21 0.05 0.06 -0.03 -0.04 6.97 7.01 2aiyA14 GLN 15 HE22 0.10 0.05 -0.06 -0.04 7.69 7.74 2aiyA14 LEU 16 H 0.05 0.38 -0.26 -0.55 8.37 8.00 2aiyA14 LEU 16 HA 0.26 0.10 0.49 -0.75 4.35 4.45 2aiyA14 LEU 16 HB2 0.04 0.15 0.13 -0.04 1.64 1.92 2aiyA14 LEU 16 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 2aiyA14 LEU 16 HG 0.08 0.19 0.01 -0.04 1.64 1.88 2aiyA14 LEU 16 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2aiyA14 LEU 16 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.95 2aiyA14 GLU 17 H -0.03 0.20 -0.32 -0.55 8.60 7.91 2aiyA14 GLU 17 HA -0.03 0.04 0.36 -0.75 4.29 3.90 2aiyA14 GLU 17 HB2 -0.06 0.21 0.09 -0.04 2.09 2.29 2aiyA14 GLU 17 HB3 -0.07 -0.02 0.09 -0.04 1.99 1.94 2aiyA14 GLU 17 HG2 -0.11 -0.01 0.01 -0.04 2.34 2.19 2aiyA14 GLU 17 HG3 -0.14 0.11 0.06 -0.04 2.34 2.33 2aiyA14 ASN 18 H -0.21 0.24 -0.75 -0.55 8.53 7.27 2aiyA14 ASN 18 HA -0.16 0.06 0.44 -0.75 4.76 4.35 2aiyA14 ASN 18 HB2 -0.77 0.18 0.05 -0.04 2.88 2.30 2aiyA14 ASN 18 HB3 -0.36 -0.03 0.11 -0.04 2.79 2.46 2aiyA14 ASN 18 HD21 -0.21 0.30 0.20 -0.04 7.03 7.28 2aiyA14 ASN 18 HD22 -0.07 -0.12 0.03 -0.04 7.74 7.54 2aiyA14 TYR 19 H -0.16 0.40 -0.49 -0.55 8.29 7.48 2aiyA14 TYR 19 HA 0.00 0.18 0.80 -0.75 4.56 4.79 2aiyA14 TYR 19 HB2 -0.00 0.09 0.10 -0.04 3.06 3.21 2aiyA14 TYR 19 HB3 -0.00 -0.07 0.15 -0.04 2.98 3.02 2aiyA14 TYR 19 HD2 0.00 0.02 0.04 -0.04 7.15 7.17 2aiyA14 TYR 19 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2aiyA14 CYS 20 H -0.01 0.32 -0.41 -0.55 8.50 7.85 2aiyA14 CYS 20 HA 0.04 0.09 0.70 -0.75 4.58 4.66 2aiyA14 CYS 20 HB2 -0.02 0.31 0.15 -0.04 2.97 3.38 2aiyA14 CYS 20 HB3 -0.00 -0.10 0.00 -0.04 2.97 2.82 2aiyA14 ASN 21 H 0.01 0.13 0.06 -0.55 8.53 8.18 2aiyA14 ASN 21 HA 0.01 0.27 0.64 -0.75 4.76 4.93 2aiyA14 ASN 21 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 2aiyA14 ASN 21 HB3 0.01 0.00 0.06 -0.04 2.79 2.82 2aiyA14 ASN 21 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.97 2aiyA14 ASN 21 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69