============================================================================= 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 -22.854 8.248 -18.966 -99.200 -91.000 TYR 19 0.840 -20.903 -4.144 -22.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0I1 GLY 1 HA2 -0.05 -0.10 0.23 -0.51 4.01 3.59 1ai0I1 GLY 1 HA3 -0.01 0.01 0.18 -0.51 4.01 3.68 1ai0I1 ILE 2 H -0.14 0.17 0.10 -0.55 8.25 7.83 1ai0I1 ILE 2 HA -0.23 0.24 0.88 -0.75 4.18 4.32 1ai0I1 ILE 2 HB -0.84 0.12 -0.05 -0.04 1.89 1.08 1ai0I1 ILE 2 HG12 -0.17 -0.02 0.12 -0.04 1.49 1.38 1ai0I1 ILE 2 HG13 -0.21 -0.04 0.16 -0.04 1.21 1.07 1ai0I1 ILE 2 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.66 1ai0I1 ILE 2 HD13 -0.33 0.02 0.02 -0.04 0.88 0.55 1ai0I1 VAL 3 H -0.07 0.11 0.01 -0.55 8.24 7.74 1ai0I1 VAL 3 HA -0.04 0.20 0.96 -0.75 4.13 4.49 1ai0I1 VAL 3 HB -0.03 0.05 0.02 -0.04 2.12 2.11 1ai0I1 VAL 3 HG13 -0.02 0.01 0.11 -0.04 0.97 1.03 1ai0I1 VAL 3 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.76 1ai0I1 GLU 4 H -0.03 0.06 -0.07 -0.55 8.60 8.01 1ai0I1 GLU 4 HA -0.01 0.27 0.82 -0.75 4.29 4.62 1ai0I1 GLU 4 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.06 1ai0I1 GLU 4 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 1ai0I1 GLU 4 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 1ai0I1 GLU 4 HG3 -0.01 -0.14 -0.21 -0.04 2.34 1.94 1ai0I1 GLN 5 H -0.01 -0.10 -0.19 -0.55 8.47 7.63 1ai0I1 GLN 5 HA 0.02 0.27 0.79 -0.75 4.36 4.68 1ai0I1 GLN 5 HB2 0.04 0.03 0.10 -0.04 2.15 2.29 1ai0I1 GLN 5 HB3 0.03 0.05 -0.13 -0.04 2.02 1.93 1ai0I1 GLN 5 HG2 0.04 0.08 -0.04 -0.04 2.40 2.44 1ai0I1 GLN 5 HG3 0.03 -0.03 -0.24 -0.04 2.39 2.11 1ai0I1 GLN 5 HE21 0.12 -0.01 0.00 -0.04 6.97 7.05 1ai0I1 GLN 5 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 1ai0I1 CYS 6 H -0.01 -0.21 -0.20 -0.55 8.50 7.53 1ai0I1 CYS 6 HA 0.01 0.50 0.92 -0.75 4.58 5.25 1ai0I1 CYS 6 HB2 -0.03 0.21 0.10 -0.04 2.97 3.20 1ai0I1 CYS 6 HB3 -0.01 -0.00 0.01 -0.04 2.97 2.93 1ai0I1 CYS 7 H -0.02 -0.06 -0.03 -0.55 8.50 7.85 1ai0I1 CYS 7 HA -0.01 0.11 0.40 -0.75 4.58 4.33 1ai0I1 CYS 7 HB2 -0.02 -0.05 0.18 -0.04 2.97 3.04 1ai0I1 CYS 7 HB3 -0.01 0.21 0.09 -0.04 2.97 3.22 1ai0I1 THR 8 H -0.00 -0.11 -0.73 -0.55 8.28 6.89 1ai0I1 THR 8 HA -0.00 0.19 0.71 -0.75 4.39 4.53 1ai0I1 THR 8 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 1ai0I1 THR 8 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 1ai0I1 SER 9 H 0.01 0.06 -0.47 -0.55 8.46 7.50 1ai0I1 SER 9 HA 0.01 0.06 0.57 -0.75 4.49 4.38 1ai0I1 SER 9 HB2 0.01 0.04 -0.11 -0.04 3.95 3.86 1ai0I1 SER 9 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1ai0I1 ILE 10 H 0.01 0.07 0.08 -0.55 8.25 7.86 1ai0I1 ILE 10 HA 0.01 0.02 0.40 -0.75 4.18 3.86 1ai0I1 ILE 10 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1ai0I1 ILE 10 HG12 0.00 -0.00 0.04 -0.04 1.49 1.50 1ai0I1 ILE 10 HG13 0.00 0.03 0.05 -0.04 1.21 1.26 1ai0I1 ILE 10 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1ai0I1 ILE 10 HD13 0.01 -0.00 0.05 -0.04 0.88 0.89 1ai0I1 CYS 11 H 0.02 0.06 0.25 -0.55 8.50 8.28 1ai0I1 CYS 11 HA 0.04 0.20 0.87 -0.75 4.58 4.94 1ai0I1 CYS 11 HB2 0.03 -0.03 0.15 -0.04 2.97 3.08 1ai0I1 CYS 11 HB3 0.06 -0.06 0.09 -0.04 2.97 3.02 1ai0I1 SER 12 H 0.05 0.11 0.17 -0.55 8.46 8.25 1ai0I1 SER 12 HA 0.03 0.23 0.67 -0.75 4.49 4.66 1ai0I1 SER 12 HB2 0.08 0.08 0.16 -0.04 3.95 4.22 1ai0I1 SER 12 HB3 0.12 -0.20 0.07 -0.04 3.93 3.88 1ai0I1 LEU 13 H -0.04 0.19 0.18 -0.55 8.37 8.15 1ai0I1 LEU 13 HA -0.07 0.15 0.43 -0.75 4.35 4.10 1ai0I1 LEU 13 HB2 -0.29 -0.04 0.20 -0.04 1.64 1.47 1ai0I1 LEU 13 HB3 -0.37 0.07 -0.02 -0.04 1.64 1.28 1ai0I1 LEU 13 HG -0.08 0.01 0.04 -0.04 1.64 1.58 1ai0I1 LEU 13 HD13 -0.11 0.01 0.04 -0.04 0.93 0.84 1ai0I1 LEU 13 HD23 -0.10 0.02 0.01 -0.04 0.89 0.77 1ai0I1 TYR 14 H -0.16 0.09 -0.02 -0.55 8.29 7.66 1ai0I1 TYR 14 HA -0.01 0.13 0.38 -0.75 4.56 4.31 1ai0I1 TYR 14 HB2 -0.00 -0.04 0.05 -0.04 3.06 3.02 1ai0I1 TYR 14 HB3 -0.02 0.09 0.02 -0.04 2.98 3.03 1ai0I1 TYR 14 HD2 -0.01 0.00 0.04 -0.04 7.15 7.15 1ai0I1 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 1ai0I1 GLN 15 H 0.11 -0.03 -0.51 -0.55 8.47 7.49 1ai0I1 GLN 15 HA 0.04 0.10 0.41 -0.75 4.36 4.16 1ai0I1 GLN 15 HB2 0.08 -0.19 0.16 -0.04 2.15 2.16 1ai0I1 GLN 15 HB3 0.11 0.09 0.00 -0.04 2.02 2.18 1ai0I1 GLN 15 HG2 0.09 0.07 0.05 -0.04 2.40 2.57 1ai0I1 GLN 15 HG3 0.06 -0.00 0.05 -0.04 2.39 2.46 1ai0I1 GLN 15 HE21 0.05 -0.01 0.04 -0.04 6.97 7.00 1ai0I1 GLN 15 HE22 0.04 0.08 0.06 -0.04 7.69 7.83 1ai0I1 LEU 16 H 0.07 0.47 -0.12 -0.55 8.37 8.24 1ai0I1 LEU 16 HA 0.31 0.05 0.47 -0.75 4.35 4.43 1ai0I1 LEU 16 HB2 0.04 0.08 0.08 -0.04 1.64 1.80 1ai0I1 LEU 16 HB3 0.08 -0.04 0.10 -0.04 1.64 1.74 1ai0I1 LEU 16 HG 0.09 -0.09 -0.00 -0.04 1.64 1.59 1ai0I1 LEU 16 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 1ai0I1 LEU 16 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1ai0I1 GLU 17 H 0.03 0.25 -0.64 -0.55 8.60 7.69 1ai0I1 GLU 17 HA 0.01 0.02 0.54 -0.75 4.29 4.11 1ai0I1 GLU 17 HB2 0.01 0.00 0.19 -0.04 2.09 2.26 1ai0I1 GLU 17 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 1ai0I1 GLU 17 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 1ai0I1 GLU 17 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.21 1ai0I1 ASN 18 H -0.10 0.33 -0.32 -0.55 8.53 7.90 1ai0I1 ASN 18 HA -0.15 0.03 0.37 -0.75 4.76 4.27 1ai0I1 ASN 18 HB2 -0.82 0.08 0.10 -0.04 2.88 2.20 1ai0I1 ASN 18 HB3 -0.41 -0.05 0.06 -0.04 2.79 2.36 1ai0I1 ASN 18 HD21 -0.16 0.01 0.12 -0.04 7.03 6.97 1ai0I1 ASN 18 HD22 -0.04 -0.13 0.00 -0.04 7.74 7.53 1ai0I1 TYR 19 H -0.14 0.12 -0.49 -0.55 8.29 7.23 1ai0I1 TYR 19 HA 0.01 0.14 0.66 -0.75 4.56 4.61 1ai0I1 TYR 19 HB2 0.00 0.03 0.02 -0.04 3.06 3.07 1ai0I1 TYR 19 HB3 0.00 -0.05 0.02 -0.04 2.98 2.91 1ai0I1 TYR 19 HD2 0.01 0.01 0.00 -0.04 7.15 7.13 1ai0I1 TYR 19 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1ai0I1 CYS 20 H 0.09 0.19 -0.11 -0.55 8.50 8.12 1ai0I1 CYS 20 HA 0.06 -0.10 0.39 -0.75 4.58 4.17 1ai0I1 CYS 20 HB2 0.04 0.08 0.26 -0.04 2.97 3.31 1ai0I1 CYS 20 HB3 0.02 -0.01 0.06 -0.04 2.97 3.00 1ai0I1 ASN 21 H 0.03 0.05 0.15 -0.55 8.53 8.22 1ai0I1 ASN 21 HA 0.02 0.13 0.17 -0.75 4.76 4.33 1ai0I1 ASN 21 HB2 0.02 -0.05 0.11 -0.04 2.88 2.91 1ai0I1 ASN 21 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1ai0I1 ASN 21 HD21 0.01 -0.04 0.04 -0.04 7.03 7.01 1ai0I1 ASN 21 HD22 0.02 -0.01 0.03 -0.04 7.74 7.75