============================================================================= 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 20.142 11.950 -20.279 -99.200 -91.000 TYR 19 0.840 8.026 17.430 -21.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0A6 GLY 1 HA2 0.14 0.08 0.13 -0.51 4.01 3.84 1ai0A6 GLY 1 HA3 0.01 -0.12 0.21 -0.51 4.01 3.60 1ai0A6 ILE 2 H -0.07 0.03 0.14 -0.55 8.25 7.80 1ai0A6 ILE 2 HA -0.02 0.21 0.93 -0.75 4.18 4.55 1ai0A6 ILE 2 HB -0.17 0.01 0.05 -0.04 1.89 1.73 1ai0A6 ILE 2 HG12 -0.46 0.07 -0.09 -0.04 1.49 0.97 1ai0A6 ILE 2 HG13 -0.64 -0.06 -0.41 -0.04 1.21 0.06 1ai0A6 ILE 2 HG23 -0.09 -0.02 0.02 -0.04 0.93 0.81 1ai0A6 ILE 2 HD13 -0.59 0.01 -0.03 -0.04 0.88 0.24 1ai0A6 VAL 3 H -0.04 0.05 0.16 -0.55 8.24 7.85 1ai0A6 VAL 3 HA -0.02 0.14 0.56 -0.75 4.13 4.06 1ai0A6 VAL 3 HB -0.03 0.01 0.12 -0.04 2.12 2.17 1ai0A6 VAL 3 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1ai0A6 VAL 3 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 1ai0A6 GLU 4 H -0.00 0.06 -0.49 -0.55 8.60 7.62 1ai0A6 GLU 4 HA 0.00 0.20 0.70 -0.75 4.29 4.44 1ai0A6 GLU 4 HB2 0.00 -0.06 -0.19 -0.04 2.09 1.81 1ai0A6 GLU 4 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 1ai0A6 GLU 4 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1ai0A6 GLU 4 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 1ai0A6 GLN 5 H 0.01 -0.11 -0.25 -0.55 8.47 7.58 1ai0A6 GLN 5 HA 0.03 0.13 0.44 -0.75 4.36 4.21 1ai0A6 GLN 5 HB2 0.05 0.15 -0.32 -0.04 2.15 1.99 1ai0A6 GLN 5 HB3 0.07 0.17 -0.08 -0.04 2.02 2.15 1ai0A6 GLN 5 HG2 0.05 -0.06 -0.00 -0.04 2.40 2.35 1ai0A6 GLN 5 HG3 0.04 -0.00 0.07 -0.04 2.39 2.46 1ai0A6 GLN 5 HE21 0.12 -0.08 -0.11 -0.04 6.97 6.86 1ai0A6 GLN 5 HE22 0.14 -0.01 -0.02 -0.04 7.69 7.75 1ai0A6 CYS 6 H 0.02 0.06 0.16 -0.55 8.50 8.19 1ai0A6 CYS 6 HA 0.03 0.38 0.94 -0.75 4.58 5.17 1ai0A6 CYS 6 HB2 0.02 -0.03 0.20 -0.04 2.97 3.12 1ai0A6 CYS 6 HB3 0.01 -0.00 0.02 -0.04 2.97 2.95 1ai0A6 CYS 7 H 0.00 0.05 0.13 -0.55 8.50 8.13 1ai0A6 CYS 7 HA -0.00 0.11 0.49 -0.75 4.58 4.43 1ai0A6 CYS 7 HB2 -0.01 0.03 0.19 -0.04 2.97 3.14 1ai0A6 CYS 7 HB3 -0.00 0.06 -0.03 -0.04 2.97 2.96 1ai0A6 THR 8 H 0.01 -0.02 -0.58 -0.55 8.28 7.13 1ai0A6 THR 8 HA 0.00 0.17 0.63 -0.75 4.39 4.43 1ai0A6 THR 8 HB 0.01 0.01 0.04 -0.04 4.32 4.34 1ai0A6 THR 8 HG23 0.00 -0.03 -0.17 -0.04 1.22 0.98 1ai0A6 SER 9 H 0.01 0.26 -0.65 -0.55 8.46 7.53 1ai0A6 SER 9 HA 0.01 -0.04 0.35 -0.75 4.49 4.05 1ai0A6 SER 9 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1ai0A6 SER 9 HB3 0.01 0.21 -0.15 -0.04 3.93 3.96 1ai0A6 ILE 10 H 0.00 0.06 0.10 -0.55 8.25 7.86 1ai0A6 ILE 10 HA 0.00 0.04 0.44 -0.75 4.18 3.91 1ai0A6 ILE 10 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1ai0A6 ILE 10 HG12 -0.00 0.00 0.06 -0.04 1.49 1.51 1ai0A6 ILE 10 HG13 -0.00 0.02 0.07 -0.04 1.21 1.25 1ai0A6 ILE 10 HG23 -0.01 -0.04 0.01 -0.04 0.93 0.86 1ai0A6 ILE 10 HD13 0.00 -0.01 0.05 -0.04 0.88 0.89 1ai0A6 CYS 11 H 0.00 0.09 0.25 -0.55 8.50 8.30 1ai0A6 CYS 11 HA 0.01 0.22 0.93 -0.75 4.58 4.99 1ai0A6 CYS 11 HB2 0.02 -0.00 0.06 -0.04 2.97 3.01 1ai0A6 CYS 11 HB3 0.04 -0.10 0.16 -0.04 2.97 3.02 1ai0A6 SER 12 H 0.00 0.08 0.18 -0.55 8.46 8.17 1ai0A6 SER 12 HA -0.10 0.29 0.82 -0.75 4.49 4.75 1ai0A6 SER 12 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 1ai0A6 SER 12 HB3 -0.37 -0.19 0.22 -0.04 3.93 3.55 1ai0A6 LEU 13 H -0.46 0.21 0.18 -0.55 8.37 7.76 1ai0A6 LEU 13 HA -0.13 0.16 0.49 -0.75 4.35 4.11 1ai0A6 LEU 13 HB2 -0.46 -0.02 0.16 -0.04 1.64 1.28 1ai0A6 LEU 13 HB3 -0.22 0.07 -0.02 -0.04 1.64 1.43 1ai0A6 LEU 13 HG -0.09 0.03 0.04 -0.04 1.64 1.58 1ai0A6 LEU 13 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.75 1ai0A6 LEU 13 HD23 -0.07 0.02 0.01 -0.04 0.89 0.81 1ai0A6 TYR 14 H -0.79 0.02 -0.12 -0.55 8.29 6.86 1ai0A6 TYR 14 HA -0.01 0.17 0.46 -0.75 4.56 4.42 1ai0A6 TYR 14 HB2 -0.01 -0.01 0.03 -0.04 3.06 3.03 1ai0A6 TYR 14 HB3 -0.02 0.10 0.04 -0.04 2.98 3.06 1ai0A6 TYR 14 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.15 1ai0A6 TYR 14 HE2 -0.00 0.05 0.01 -0.04 6.85 6.87 1ai0A6 GLN 15 H 0.05 -0.02 -0.20 -0.55 8.47 7.76 1ai0A6 GLN 15 HA -0.01 0.16 0.46 -0.75 4.36 4.21 1ai0A6 GLN 15 HB2 0.03 -0.13 0.15 -0.04 2.15 2.16 1ai0A6 GLN 15 HB3 0.04 0.11 -0.01 -0.04 2.02 2.12 1ai0A6 GLN 15 HG2 0.03 0.08 0.03 -0.04 2.40 2.50 1ai0A6 GLN 15 HG3 0.08 -0.10 0.04 -0.04 2.39 2.36 1ai0A6 GLN 15 HE21 0.04 -0.02 0.02 -0.04 6.97 6.97 1ai0A6 GLN 15 HE22 0.03 0.08 0.03 -0.04 7.69 7.79 1ai0A6 LEU 16 H 0.01 0.31 -0.20 -0.55 8.37 7.95 1ai0A6 LEU 16 HA 0.26 0.08 0.43 -0.75 4.35 4.37 1ai0A6 LEU 16 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1ai0A6 LEU 16 HB3 0.07 -0.02 0.02 -0.04 1.64 1.67 1ai0A6 LEU 16 HG 0.06 -0.07 -0.01 -0.04 1.64 1.58 1ai0A6 LEU 16 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1ai0A6 LEU 16 HD23 0.09 -0.00 0.02 -0.04 0.89 0.95 1ai0A6 GLU 17 H 0.01 0.20 -0.61 -0.55 8.60 7.65 1ai0A6 GLU 17 HA 0.04 0.01 0.43 -0.75 4.29 4.02 1ai0A6 GLU 17 HB2 0.04 0.16 0.23 -0.04 2.09 2.48 1ai0A6 GLU 17 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1ai0A6 GLU 17 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 1ai0A6 GLU 17 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 1ai0A6 ASN 18 H -0.08 0.22 -0.48 -0.55 8.53 7.64 1ai0A6 ASN 18 HA -0.10 0.00 0.33 -0.75 4.76 4.25 1ai0A6 ASN 18 HB2 -0.37 0.24 0.15 -0.04 2.88 2.86 1ai0A6 ASN 18 HB3 -0.36 -0.03 0.01 -0.04 2.79 2.37 1ai0A6 ASN 18 HD21 -0.13 -0.01 0.05 -0.04 7.03 6.90 1ai0A6 ASN 18 HD22 -0.06 -0.07 0.01 -0.04 7.74 7.58 1ai0A6 TYR 19 H -0.09 0.10 -0.77 -0.55 8.29 6.98 1ai0A6 TYR 19 HA 0.01 0.10 0.58 -0.75 4.56 4.49 1ai0A6 TYR 19 HB2 0.00 0.02 0.19 -0.04 3.06 3.23 1ai0A6 TYR 19 HB3 0.00 -0.03 0.11 -0.04 2.98 3.02 1ai0A6 TYR 19 HD2 0.00 0.07 0.03 -0.04 7.15 7.21 1ai0A6 TYR 19 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.70 1ai0A6 CYS 20 H 0.19 -0.01 0.08 -0.55 8.50 8.21 1ai0A6 CYS 20 HA 0.06 -0.09 0.35 -0.75 4.58 4.14 1ai0A6 CYS 20 HB2 0.05 0.07 -0.25 -0.04 2.97 2.79 1ai0A6 CYS 20 HB3 0.04 0.17 -0.04 -0.04 2.97 3.10 1ai0A6 ASN 21 H 0.03 0.03 0.06 -0.55 8.53 8.10 1ai0A6 ASN 21 HA 0.03 0.17 0.39 -0.75 4.76 4.59 1ai0A6 ASN 21 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1ai0A6 ASN 21 HB3 0.02 -0.01 0.10 -0.04 2.79 2.86 1ai0A6 ASN 21 HD21 0.02 0.04 0.03 -0.04 7.03 7.07 1ai0A6 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72