============================================================================= 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 20.244 13.493 -20.670 -99.200 -91.000 TYR 19 0.840 7.867 18.350 -21.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0A9 GLY 1 HA2 0.05 0.04 0.20 -0.51 4.01 3.79 1ai0A9 GLY 1 HA3 -0.04 0.06 0.15 -0.51 4.01 3.67 1ai0A9 ILE 2 H -0.22 0.25 0.05 -0.55 8.25 7.78 1ai0A9 ILE 2 HA -0.21 0.16 0.71 -0.75 4.18 4.08 1ai0A9 ILE 2 HB -0.21 0.03 0.10 -0.04 1.89 1.76 1ai0A9 ILE 2 HG12 -0.75 0.03 -0.04 -0.04 1.49 0.70 1ai0A9 ILE 2 HG13 -1.02 -0.05 -0.13 -0.04 1.21 -0.03 1ai0A9 ILE 2 HG23 -0.13 -0.01 0.12 -0.04 0.93 0.87 1ai0A9 ILE 2 HD13 -0.29 0.02 0.02 -0.04 0.88 0.58 1ai0A9 VAL 3 H -0.07 0.19 -0.50 -0.55 8.24 7.32 1ai0A9 VAL 3 HA -0.04 0.22 0.99 -0.75 4.13 4.54 1ai0A9 VAL 3 HB -0.03 0.03 0.06 -0.04 2.12 2.14 1ai0A9 VAL 3 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 1ai0A9 VAL 3 HG23 -0.05 0.04 -0.16 -0.04 0.95 0.74 1ai0A9 GLU 4 H -0.02 0.17 -0.03 -0.55 8.60 8.17 1ai0A9 GLU 4 HA -0.00 0.19 0.68 -0.75 4.29 4.40 1ai0A9 GLU 4 HB2 0.00 -0.01 0.12 -0.04 2.09 2.17 1ai0A9 GLU 4 HB3 0.01 0.05 0.24 -0.04 1.99 2.25 1ai0A9 GLU 4 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1ai0A9 GLU 4 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.23 1ai0A9 GLN 5 H -0.01 -0.06 -0.68 -0.55 8.47 7.18 1ai0A9 GLN 5 HA 0.02 0.13 0.41 -0.75 4.36 4.17 1ai0A9 GLN 5 HB2 0.04 0.17 -0.06 -0.04 2.15 2.25 1ai0A9 GLN 5 HB3 0.03 0.04 -0.13 -0.04 2.02 1.92 1ai0A9 GLN 5 HG2 0.05 -0.00 -0.32 -0.04 2.40 2.09 1ai0A9 GLN 5 HG3 0.04 -0.00 0.04 -0.04 2.39 2.43 1ai0A9 GLN 5 HE21 0.18 -0.03 -0.11 -0.04 6.97 6.97 1ai0A9 GLN 5 HE22 0.27 0.01 -0.04 -0.04 7.69 7.90 1ai0A9 CYS 6 H -0.02 -0.06 -0.15 -0.55 8.50 7.73 1ai0A9 CYS 6 HA 0.00 0.62 0.92 -0.75 4.58 5.37 1ai0A9 CYS 6 HB2 -0.04 0.13 0.07 -0.04 2.97 3.09 1ai0A9 CYS 6 HB3 -0.02 -0.02 0.04 -0.04 2.97 2.93 1ai0A9 CYS 7 H -0.02 -0.01 0.02 -0.55 8.50 7.94 1ai0A9 CYS 7 HA -0.02 0.09 0.45 -0.75 4.58 4.35 1ai0A9 CYS 7 HB2 -0.02 0.14 0.34 -0.04 2.97 3.39 1ai0A9 CYS 7 HB3 -0.01 0.01 0.03 -0.04 2.97 2.95 1ai0A9 THR 8 H -0.01 -0.06 -0.58 -0.55 8.28 7.09 1ai0A9 THR 8 HA -0.00 0.19 0.74 -0.75 4.39 4.56 1ai0A9 THR 8 HB -0.00 -0.02 -0.09 -0.04 4.32 4.17 1ai0A9 THR 8 HG23 0.00 -0.02 -0.32 -0.04 1.22 0.85 1ai0A9 SER 9 H -0.00 0.11 -0.58 -0.55 8.46 7.44 1ai0A9 SER 9 HA 0.00 -0.01 0.44 -0.75 4.49 4.17 1ai0A9 SER 9 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 1ai0A9 SER 9 HB3 0.01 0.01 -0.45 -0.04 3.93 3.46 1ai0A9 ILE 10 H -0.00 0.06 0.09 -0.55 8.25 7.85 1ai0A9 ILE 10 HA -0.00 0.04 0.43 -0.75 4.18 3.89 1ai0A9 ILE 10 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 1ai0A9 ILE 10 HG12 -0.01 0.00 0.04 -0.04 1.49 1.48 1ai0A9 ILE 10 HG13 -0.01 0.04 0.06 -0.04 1.21 1.26 1ai0A9 ILE 10 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 1ai0A9 ILE 10 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.88 1ai0A9 CYS 11 H -0.00 0.09 0.23 -0.55 8.50 8.27 1ai0A9 CYS 11 HA 0.02 0.18 0.85 -0.75 4.58 4.88 1ai0A9 CYS 11 HB2 0.02 -0.03 0.05 -0.04 2.97 2.97 1ai0A9 CYS 11 HB3 0.05 -0.06 -0.01 -0.04 2.97 2.91 1ai0A9 SER 12 H 0.02 0.13 0.15 -0.55 8.46 8.21 1ai0A9 SER 12 HA -0.09 0.18 0.54 -0.75 4.49 4.37 1ai0A9 SER 12 HB2 0.03 0.07 0.18 -0.04 3.95 4.19 1ai0A9 SER 12 HB3 -0.16 -0.20 0.07 -0.04 3.93 3.59 1ai0A9 LEU 13 H -0.30 0.21 0.17 -0.55 8.37 7.91 1ai0A9 LEU 13 HA -0.09 0.13 0.32 -0.75 4.35 3.95 1ai0A9 LEU 13 HB2 -0.39 -0.03 0.15 -0.04 1.64 1.33 1ai0A9 LEU 13 HB3 -0.18 0.05 -0.05 -0.04 1.64 1.42 1ai0A9 LEU 13 HG -0.09 0.02 0.04 -0.04 1.64 1.58 1ai0A9 LEU 13 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 1ai0A9 LEU 13 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1ai0A9 TYR 14 H -0.62 0.03 -0.38 -0.55 8.29 6.78 1ai0A9 TYR 14 HA -0.00 0.12 0.41 -0.75 4.56 4.34 1ai0A9 TYR 14 HB2 0.00 -0.02 0.03 -0.04 3.06 3.03 1ai0A9 TYR 14 HB3 -0.01 0.07 0.03 -0.04 2.98 3.03 1ai0A9 TYR 14 HD2 0.00 0.04 -0.02 -0.04 7.15 7.13 1ai0A9 TYR 14 HE2 0.00 0.04 -0.00 -0.04 6.85 6.85 1ai0A9 GLN 15 H 0.08 0.12 -0.19 -0.55 8.47 7.93 1ai0A9 GLN 15 HA 0.04 0.11 0.49 -0.75 4.36 4.24 1ai0A9 GLN 15 HB2 0.08 0.04 0.04 -0.04 2.15 2.27 1ai0A9 GLN 15 HB3 0.10 0.06 0.06 -0.04 2.02 2.20 1ai0A9 GLN 15 HG2 0.11 -0.11 0.01 -0.04 2.40 2.36 1ai0A9 GLN 15 HG3 0.07 -0.08 0.09 -0.04 2.39 2.43 1ai0A9 GLN 15 HE21 0.06 0.01 0.02 -0.04 6.97 7.03 1ai0A9 GLN 15 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 1ai0A9 LEU 16 H 0.05 0.31 -0.45 -0.55 8.37 7.74 1ai0A9 LEU 16 HA 0.27 0.14 0.65 -0.75 4.35 4.65 1ai0A9 LEU 16 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 1ai0A9 LEU 16 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 1ai0A9 LEU 16 HG 0.07 -0.06 -0.26 -0.04 1.64 1.35 1ai0A9 LEU 16 HD13 -0.00 0.04 -0.13 -0.04 0.93 0.80 1ai0A9 LEU 16 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 1ai0A9 GLU 17 H 0.05 0.23 -0.49 -0.55 8.60 7.85 1ai0A9 GLU 17 HA 0.04 0.11 0.68 -0.75 4.29 4.37 1ai0A9 GLU 17 HB2 0.06 0.19 0.13 -0.04 2.09 2.42 1ai0A9 GLU 17 HB3 0.06 0.03 0.07 -0.04 1.99 2.11 1ai0A9 GLU 17 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 1ai0A9 GLU 17 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1ai0A9 ASN 18 H -0.03 0.22 -0.17 -0.55 8.53 8.00 1ai0A9 ASN 18 HA -0.05 0.13 0.58 -0.75 4.76 4.67 1ai0A9 ASN 18 HB2 -0.17 -0.00 0.12 -0.04 2.88 2.79 1ai0A9 ASN 18 HB3 -0.09 -0.01 0.09 -0.04 2.79 2.75 1ai0A9 ASN 18 HD21 -0.18 -0.05 0.01 -0.04 7.03 6.78 1ai0A9 ASN 18 HD22 -0.31 0.01 0.03 -0.04 7.74 7.43 1ai0A9 TYR 19 H 0.04 0.09 -0.69 -0.55 8.29 7.18 1ai0A9 TYR 19 HA 0.01 0.14 0.55 -0.75 4.56 4.51 1ai0A9 TYR 19 HB2 0.01 0.05 -0.01 -0.04 3.06 3.07 1ai0A9 TYR 19 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 1ai0A9 TYR 19 HD2 0.01 0.04 0.04 -0.04 7.15 7.20 1ai0A9 TYR 19 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 1ai0A9 CYS 20 H 0.05 0.17 -0.76 -0.55 8.50 7.41 1ai0A9 CYS 20 HA 0.06 0.14 0.78 -0.75 4.58 4.81 1ai0A9 CYS 20 HB2 0.04 0.08 0.00 -0.04 2.97 3.06 1ai0A9 CYS 20 HB3 0.03 -0.01 -0.06 -0.04 2.97 2.88 1ai0A9 ASN 21 H 0.03 0.13 0.04 -0.55 8.53 8.17 1ai0A9 ASN 21 HA 0.02 0.16 0.27 -0.75 4.76 4.45 1ai0A9 ASN 21 HB2 0.02 -0.00 0.09 -0.04 2.88 2.95 1ai0A9 ASN 21 HB3 0.01 -0.00 0.07 -0.04 2.79 2.83 1ai0A9 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1ai0A9 ASN 21 HD22 0.01 0.01 0.04 -0.04 7.74 7.76