============================================================================= 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 20.203 12.863 -20.022 -99.200 -91.000 TYR 19 0.840 8.809 17.947 -22.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0A4 GLY 1 HA2 -0.07 -0.13 0.24 -0.51 4.01 3.53 1ai0A4 GLY 1 HA3 -0.06 0.01 0.16 -0.51 4.01 3.61 1ai0A4 ILE 2 H -0.12 0.07 0.14 -0.55 8.25 7.80 1ai0A4 ILE 2 HA -0.23 0.25 0.81 -0.75 4.18 4.25 1ai0A4 ILE 2 HB -0.42 0.12 -0.12 -0.04 1.89 1.43 1ai0A4 ILE 2 HG12 -0.09 -0.06 0.15 -0.04 1.49 1.45 1ai0A4 ILE 2 HG13 -0.26 0.03 0.13 -0.04 1.21 1.07 1ai0A4 ILE 2 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.68 1ai0A4 ILE 2 HD13 -0.10 0.02 0.03 -0.04 0.88 0.79 1ai0A4 VAL 3 H -0.07 -0.02 0.17 -0.55 8.24 7.78 1ai0A4 VAL 3 HA -0.03 0.22 0.98 -0.75 4.13 4.55 1ai0A4 VAL 3 HB -0.02 0.06 0.12 -0.04 2.12 2.24 1ai0A4 VAL 3 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.82 1ai0A4 VAL 3 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 1ai0A4 GLU 4 H -0.04 -0.02 0.06 -0.55 8.60 8.06 1ai0A4 GLU 4 HA -0.01 0.28 0.87 -0.75 4.29 4.68 1ai0A4 GLU 4 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 1ai0A4 GLU 4 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.98 1ai0A4 GLU 4 HG2 -0.01 0.02 0.17 -0.04 2.34 2.49 1ai0A4 GLU 4 HG3 -0.01 0.04 0.09 -0.04 2.34 2.41 1ai0A4 GLN 5 H -0.02 -0.09 -0.22 -0.55 8.47 7.60 1ai0A4 GLN 5 HA 0.01 0.26 0.72 -0.75 4.36 4.59 1ai0A4 GLN 5 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 1ai0A4 GLN 5 HB3 0.00 -0.01 -0.22 -0.04 2.02 1.76 1ai0A4 GLN 5 HG2 -0.01 0.18 -0.10 -0.04 2.40 2.44 1ai0A4 GLN 5 HG3 -0.00 -0.12 -0.35 -0.04 2.39 1.88 1ai0A4 GLN 5 HE21 0.15 0.02 -0.10 -0.04 6.97 7.00 1ai0A4 GLN 5 HE22 0.19 -0.03 -0.02 -0.04 7.69 7.79 1ai0A4 CYS 6 H 0.00 -0.18 -0.21 -0.55 8.50 7.56 1ai0A4 CYS 6 HA 0.03 0.27 0.74 -0.75 4.58 4.87 1ai0A4 CYS 6 HB2 0.02 -0.07 -0.22 -0.04 2.97 2.65 1ai0A4 CYS 6 HB3 0.02 0.09 -0.06 -0.04 2.97 2.99 1ai0A4 CYS 7 H -0.00 -0.05 -0.02 -0.55 8.50 7.88 1ai0A4 CYS 7 HA 0.00 0.11 0.37 -0.75 4.58 4.31 1ai0A4 CYS 7 HB2 -0.01 0.01 0.18 -0.04 2.97 3.11 1ai0A4 CYS 7 HB3 -0.01 0.22 0.16 -0.04 2.97 3.30 1ai0A4 THR 8 H 0.01 -0.12 -0.68 -0.55 8.28 6.93 1ai0A4 THR 8 HA 0.00 0.09 0.37 -0.75 4.39 4.09 1ai0A4 THR 8 HB 0.01 0.02 -0.04 -0.04 4.32 4.26 1ai0A4 THR 8 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1ai0A4 SER 9 H 0.01 0.39 -0.50 -0.55 8.46 7.81 1ai0A4 SER 9 HA 0.01 0.05 0.44 -0.75 4.49 4.24 1ai0A4 SER 9 HB2 0.01 0.01 -0.07 -0.04 3.95 3.87 1ai0A4 SER 9 HB3 0.01 0.11 -0.15 -0.04 3.93 3.86 1ai0A4 ILE 10 H 0.01 0.09 0.08 -0.55 8.25 7.88 1ai0A4 ILE 10 HA 0.01 -0.02 0.40 -0.75 4.18 3.82 1ai0A4 ILE 10 HB 0.01 -0.03 0.18 -0.04 1.89 2.01 1ai0A4 ILE 10 HG12 0.01 0.01 0.05 -0.04 1.49 1.51 1ai0A4 ILE 10 HG13 0.01 -0.02 0.09 -0.04 1.21 1.24 1ai0A4 ILE 10 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 1ai0A4 ILE 10 HD13 0.01 -0.00 0.06 -0.04 0.88 0.90 1ai0A4 CYS 11 H 0.02 0.06 0.24 -0.55 8.50 8.27 1ai0A4 CYS 11 HA 0.03 0.13 0.57 -0.75 4.58 4.56 1ai0A4 CYS 11 HB2 0.05 0.02 0.11 -0.04 2.97 3.10 1ai0A4 CYS 11 HB3 0.05 -0.08 0.21 -0.04 2.97 3.11 1ai0A4 SER 12 H 0.04 0.07 0.19 -0.55 8.46 8.22 1ai0A4 SER 12 HA 0.01 0.31 0.88 -0.75 4.49 4.94 1ai0A4 SER 12 HB2 0.09 0.01 0.14 -0.04 3.95 4.15 1ai0A4 SER 12 HB3 0.14 -0.19 0.15 -0.04 3.93 3.98 1ai0A4 LEU 13 H -0.11 0.21 0.17 -0.55 8.37 8.10 1ai0A4 LEU 13 HA -0.11 0.16 0.44 -0.75 4.35 4.08 1ai0A4 LEU 13 HB2 -0.29 -0.00 0.17 -0.04 1.64 1.47 1ai0A4 LEU 13 HB3 -0.48 0.05 -0.04 -0.04 1.64 1.12 1ai0A4 LEU 13 HG -0.11 0.03 0.05 -0.04 1.64 1.56 1ai0A4 LEU 13 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.81 1ai0A4 LEU 13 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.70 1ai0A4 TYR 14 H -0.23 0.06 -0.08 -0.55 8.29 7.48 1ai0A4 TYR 14 HA -0.04 0.15 0.43 -0.75 4.56 4.34 1ai0A4 TYR 14 HB2 -0.02 -0.04 0.05 -0.04 3.06 3.01 1ai0A4 TYR 14 HB3 -0.03 0.08 0.03 -0.04 2.98 3.02 1ai0A4 TYR 14 HD2 -0.02 0.01 0.04 -0.04 7.15 7.14 1ai0A4 TYR 14 HE2 -0.01 0.03 0.01 -0.04 6.85 6.85 1ai0A4 GLN 15 H 0.08 -0.01 -0.30 -0.55 8.47 7.69 1ai0A4 GLN 15 HA -0.03 0.11 0.43 -0.75 4.36 4.13 1ai0A4 GLN 15 HB2 0.06 -0.15 0.17 -0.04 2.15 2.18 1ai0A4 GLN 15 HB3 0.06 0.09 0.04 -0.04 2.02 2.16 1ai0A4 GLN 15 HG2 0.07 0.06 0.06 -0.04 2.40 2.55 1ai0A4 GLN 15 HG3 0.03 -0.00 0.07 -0.04 2.39 2.45 1ai0A4 GLN 15 HE21 0.05 -0.07 0.06 -0.04 6.97 6.97 1ai0A4 GLN 15 HE22 0.04 0.08 0.05 -0.04 7.69 7.82 1ai0A4 LEU 16 H -0.01 0.33 -0.25 -0.55 8.37 7.90 1ai0A4 LEU 16 HA 0.14 0.09 0.49 -0.75 4.35 4.32 1ai0A4 LEU 16 HB2 -0.00 0.05 0.06 -0.04 1.64 1.70 1ai0A4 LEU 16 HB3 0.07 0.01 0.07 -0.04 1.64 1.75 1ai0A4 LEU 16 HG 0.07 -0.09 -0.00 -0.04 1.64 1.57 1ai0A4 LEU 16 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 1ai0A4 LEU 16 HD23 0.12 -0.00 0.00 -0.04 0.89 0.98 1ai0A4 GLU 17 H -0.09 0.18 -0.60 -0.55 8.60 7.55 1ai0A4 GLU 17 HA -0.06 0.06 0.40 -0.75 4.29 3.93 1ai0A4 GLU 17 HB2 -0.06 0.10 0.21 -0.04 2.09 2.30 1ai0A4 GLU 17 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1ai0A4 GLU 17 HG2 -0.03 0.01 0.06 -0.04 2.34 2.33 1ai0A4 GLU 17 HG3 -0.06 -0.02 0.00 -0.04 2.34 2.22 1ai0A4 ASN 18 H -0.32 0.29 -0.35 -0.55 8.53 7.60 1ai0A4 ASN 18 HA -0.18 0.00 0.36 -0.75 4.76 4.19 1ai0A4 ASN 18 HB2 -1.10 0.10 0.03 -0.04 2.88 1.88 1ai0A4 ASN 18 HB3 -0.29 -0.05 0.10 -0.04 2.79 2.51 1ai0A4 ASN 18 HD21 -0.16 -0.00 0.08 -0.04 7.03 6.90 1ai0A4 ASN 18 HD22 -0.08 -0.09 0.04 -0.04 7.74 7.57 1ai0A4 TYR 19 H -0.42 0.24 -0.95 -0.55 8.29 6.60 1ai0A4 TYR 19 HA 0.00 0.14 0.79 -0.75 4.56 4.74 1ai0A4 TYR 19 HB2 0.00 0.04 0.20 -0.04 3.06 3.26 1ai0A4 TYR 19 HB3 0.00 -0.06 0.09 -0.04 2.98 2.97 1ai0A4 TYR 19 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 1ai0A4 TYR 19 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.71 1ai0A4 CYS 20 H 0.02 0.31 -0.30 -0.55 8.50 7.98 1ai0A4 CYS 20 HA 0.04 0.09 0.95 -0.75 4.58 4.90 1ai0A4 CYS 20 HB2 -0.00 0.03 -0.00 -0.04 2.97 2.95 1ai0A4 CYS 20 HB3 -0.00 -0.01 0.14 -0.04 2.97 3.06 1ai0A4 ASN 21 H 0.03 0.11 0.01 -0.55 8.53 8.13 1ai0A4 ASN 21 HA 0.02 0.10 0.18 -0.75 4.76 4.31 1ai0A4 ASN 21 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 1ai0A4 ASN 21 HB3 0.01 0.00 0.06 -0.04 2.79 2.83 1ai0A4 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1ai0A4 ASN 21 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72