============================================================================= 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 22.368 11.077 -6.572 -99.200 -91.000 TYR 19 0.840 21.532 -2.243 -6.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA7 GLY 1 HA2 0.05 0.06 0.19 -0.51 4.01 3.80 1aiyA7 GLY 1 HA3 0.03 0.04 0.15 -0.51 4.01 3.72 1aiyA7 ILE 2 H -0.12 0.14 0.14 -0.55 8.25 7.86 1aiyA7 ILE 2 HA -0.16 0.25 0.83 -0.75 4.18 4.34 1aiyA7 ILE 2 HB -0.94 0.08 0.02 -0.04 1.89 1.01 1aiyA7 ILE 2 HG12 -0.18 -0.05 -0.14 -0.04 1.49 1.07 1aiyA7 ILE 2 HG13 -0.29 0.02 0.08 -0.04 1.21 0.98 1aiyA7 ILE 2 HG23 -0.20 -0.05 0.06 -0.04 0.93 0.70 1aiyA7 ILE 2 HD13 -0.37 0.02 -0.01 -0.04 0.88 0.47 1aiyA7 VAL 3 H -0.08 0.15 0.13 -0.55 8.24 7.89 1aiyA7 VAL 3 HA -0.04 0.10 0.67 -0.75 4.13 4.11 1aiyA7 VAL 3 HB -0.03 0.07 0.05 -0.04 2.12 2.17 1aiyA7 VAL 3 HG13 -0.02 -0.00 0.09 -0.04 0.97 1.00 1aiyA7 VAL 3 HG23 -0.06 -0.00 0.02 -0.04 0.95 0.87 1aiyA7 GLU 4 H -0.02 0.16 -0.44 -0.55 8.60 7.75 1aiyA7 GLU 4 HA -0.00 0.16 0.63 -0.75 4.29 4.33 1aiyA7 GLU 4 HB2 -0.00 0.08 0.02 -0.04 2.09 2.15 1aiyA7 GLU 4 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1aiyA7 GLU 4 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1aiyA7 GLU 4 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1aiyA7 GLN 5 H -0.00 -0.08 -0.78 -0.55 8.47 7.06 1aiyA7 GLN 5 HA 0.02 0.10 0.38 -0.75 4.36 4.10 1aiyA7 GLN 5 HB2 0.04 -0.02 -0.03 -0.04 2.15 2.10 1aiyA7 GLN 5 HB3 0.03 0.20 -0.07 -0.04 2.02 2.14 1aiyA7 GLN 5 HG2 0.03 -0.14 -0.49 -0.04 2.40 1.75 1aiyA7 GLN 5 HG3 0.04 0.00 -0.05 -0.04 2.39 2.35 1aiyA7 GLN 5 HE21 0.20 -0.09 0.09 -0.04 6.97 7.13 1aiyA7 GLN 5 HE22 0.31 -0.02 0.02 -0.04 7.69 7.95 1aiyA7 CYS 6 H -0.00 0.27 0.09 -0.55 8.50 8.31 1aiyA7 CYS 6 HA 0.01 0.37 0.77 -0.75 4.58 4.98 1aiyA7 CYS 6 HB2 -0.02 0.09 0.17 -0.04 2.97 3.17 1aiyA7 CYS 6 HB3 -0.00 -0.07 0.14 -0.04 2.97 2.99 1aiyA7 CYS 7 H -0.01 -0.03 -0.03 -0.55 8.50 7.88 1aiyA7 CYS 7 HA -0.01 0.13 0.53 -0.75 4.58 4.47 1aiyA7 CYS 7 HB2 -0.02 -0.06 0.17 -0.04 2.97 3.02 1aiyA7 CYS 7 HB3 -0.01 0.13 0.17 -0.04 2.97 3.22 1aiyA7 THR 8 H -0.00 0.01 -0.23 -0.55 8.28 7.51 1aiyA7 THR 8 HA -0.00 0.11 0.45 -0.75 4.39 4.20 1aiyA7 THR 8 HB 0.00 -0.02 -0.00 -0.04 4.32 4.25 1aiyA7 THR 8 HG23 0.01 0.03 -0.23 -0.04 1.22 0.98 1aiyA7 SER 9 H 0.00 0.04 -0.93 -0.55 8.46 7.03 1aiyA7 SER 9 HA 0.00 0.01 0.44 -0.75 4.49 4.19 1aiyA7 SER 9 HB2 0.01 0.08 -0.08 -0.04 3.95 3.92 1aiyA7 SER 9 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 1aiyA7 ILE 10 H 0.00 0.08 0.05 -0.55 8.25 7.83 1aiyA7 ILE 10 HA 0.00 0.05 0.45 -0.75 4.18 3.93 1aiyA7 ILE 10 HB -0.00 -0.05 0.16 -0.04 1.89 1.96 1aiyA7 ILE 10 HG12 -0.00 -0.00 0.06 -0.04 1.49 1.50 1aiyA7 ILE 10 HG13 -0.00 0.03 0.08 -0.04 1.21 1.28 1aiyA7 ILE 10 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.88 1aiyA7 ILE 10 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 1aiyA7 CYS 11 H 0.01 0.07 0.34 -0.55 8.50 8.37 1aiyA7 CYS 11 HA 0.03 0.06 0.37 -0.75 4.58 4.28 1aiyA7 CYS 11 HB2 0.03 -0.03 0.11 -0.04 2.97 3.05 1aiyA7 CYS 11 HB3 0.05 -0.06 -0.01 -0.04 2.97 2.92 1aiyA7 SER 12 H 0.03 0.07 0.17 -0.55 8.46 8.19 1aiyA7 SER 12 HA -0.04 0.24 0.63 -0.75 4.49 4.56 1aiyA7 SER 12 HB2 0.04 0.10 0.17 -0.04 3.95 4.22 1aiyA7 SER 12 HB3 0.03 -0.24 0.06 -0.04 3.93 3.73 1aiyA7 LEU 13 H -0.22 0.22 0.17 -0.55 8.37 7.99 1aiyA7 LEU 13 HA -0.11 0.12 0.35 -0.75 4.35 3.96 1aiyA7 LEU 13 HB2 -0.25 0.04 0.15 -0.04 1.64 1.55 1aiyA7 LEU 13 HB3 -0.62 0.00 0.04 -0.04 1.64 1.02 1aiyA7 LEU 13 HG -0.10 0.01 0.08 -0.04 1.64 1.59 1aiyA7 LEU 13 HD13 -0.09 0.01 0.02 -0.04 0.93 0.83 1aiyA7 LEU 13 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 1aiyA7 TYR 14 H -0.42 0.04 -0.30 -0.55 8.29 7.07 1aiyA7 TYR 14 HA -0.01 0.15 0.46 -0.75 4.56 4.41 1aiyA7 TYR 14 HB2 -0.00 -0.02 0.01 -0.04 3.06 3.01 1aiyA7 TYR 14 HB3 -0.01 0.08 0.02 -0.04 2.98 3.03 1aiyA7 TYR 14 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 1aiyA7 TYR 14 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.84 1aiyA7 GLN 15 H 0.07 0.07 -0.27 -0.55 8.47 7.79 1aiyA7 GLN 15 HA 0.04 0.13 0.48 -0.75 4.36 4.26 1aiyA7 GLN 15 HB2 0.06 -0.05 0.17 -0.04 2.15 2.29 1aiyA7 GLN 15 HB3 0.10 0.06 0.02 -0.04 2.02 2.17 1aiyA7 GLN 15 HG2 0.05 0.08 0.03 -0.04 2.40 2.52 1aiyA7 GLN 15 HG3 0.08 -0.09 0.02 -0.04 2.39 2.37 1aiyA7 GLN 15 HE21 0.05 0.01 0.00 -0.04 6.97 6.99 1aiyA7 GLN 15 HE22 0.04 0.06 -0.00 -0.04 7.69 7.75 1aiyA7 LEU 16 H 0.04 0.42 -0.27 -0.55 8.37 8.02 1aiyA7 LEU 16 HA 0.26 0.12 0.59 -0.75 4.35 4.57 1aiyA7 LEU 16 HB2 0.02 0.05 0.00 -0.04 1.64 1.68 1aiyA7 LEU 16 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 1aiyA7 LEU 16 HG 0.07 -0.09 -0.17 -0.04 1.64 1.41 1aiyA7 LEU 16 HD13 0.00 0.00 -0.20 -0.04 0.93 0.69 1aiyA7 LEU 16 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1aiyA7 GLU 17 H 0.04 0.21 -0.51 -0.55 8.60 7.80 1aiyA7 GLU 17 HA 0.04 0.08 0.65 -0.75 4.29 4.30 1aiyA7 GLU 17 HB2 0.04 0.27 0.19 -0.04 2.09 2.55 1aiyA7 GLU 17 HB3 0.06 0.03 0.03 -0.04 1.99 2.07 1aiyA7 GLU 17 HG2 0.03 -0.00 0.16 -0.04 2.34 2.48 1aiyA7 GLU 17 HG3 0.03 -0.02 0.06 -0.04 2.34 2.36 1aiyA7 ASN 18 H -0.06 0.21 -0.55 -0.55 8.53 7.58 1aiyA7 ASN 18 HA -0.09 0.18 0.72 -0.75 4.76 4.81 1aiyA7 ASN 18 HB2 -0.24 -0.03 0.16 -0.04 2.88 2.73 1aiyA7 ASN 18 HB3 -0.12 0.01 0.06 -0.04 2.79 2.69 1aiyA7 ASN 18 HD21 -0.15 -0.07 0.05 -0.04 7.03 6.82 1aiyA7 ASN 18 HD22 -0.21 -0.01 0.10 -0.04 7.74 7.58 1aiyA7 TYR 19 H 0.03 0.08 -0.53 -0.55 8.29 7.32 1aiyA7 TYR 19 HA 0.01 0.20 0.85 -0.75 4.56 4.86 1aiyA7 TYR 19 HB2 0.01 0.08 0.02 -0.04 3.06 3.12 1aiyA7 TYR 19 HB3 0.00 -0.06 0.03 -0.04 2.98 2.91 1aiyA7 TYR 19 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 1aiyA7 TYR 19 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 1aiyA7 CYS 20 H 0.07 -0.00 -0.13 -0.55 8.50 7.90 1aiyA7 CYS 20 HA 0.06 0.04 0.48 -0.75 4.58 4.41 1aiyA7 CYS 20 HB2 0.04 0.01 0.13 -0.04 2.97 3.12 1aiyA7 CYS 20 HB3 0.03 0.11 -0.07 -0.04 2.97 3.00 1aiyA7 ASN 21 H 0.03 0.06 0.06 -0.55 8.53 8.13 1aiyA7 ASN 21 HA 0.02 0.11 0.12 -0.75 4.76 4.26 1aiyA7 ASN 21 HB2 0.02 -0.03 0.11 -0.04 2.88 2.94 1aiyA7 ASN 21 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1aiyA7 ASN 21 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1aiyA7 ASN 21 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72