============================================================================= 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 20.161 14.541 -19.745 -99.200 -91.000 TYR 19 0.840 7.209 17.883 -21.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0A1 GLY 1 HA2 0.00 -0.09 0.16 -0.51 4.01 3.57 1ai0A1 GLY 1 HA3 0.06 0.07 0.18 -0.51 4.01 3.81 1ai0A1 ILE 2 H -0.14 0.19 0.10 -0.55 8.25 7.86 1ai0A1 ILE 2 HA -0.10 0.18 0.60 -0.75 4.18 4.10 1ai0A1 ILE 2 HB -0.19 -0.01 0.07 -0.04 1.89 1.72 1ai0A1 ILE 2 HG12 -0.95 0.05 -0.06 -0.04 1.49 0.48 1ai0A1 ILE 2 HG13 -0.69 0.06 0.01 -0.04 1.21 0.55 1ai0A1 ILE 2 HG23 -0.13 -0.02 0.02 -0.04 0.93 0.75 1ai0A1 ILE 2 HD13 -0.45 0.01 -0.00 -0.04 0.88 0.40 1ai0A1 VAL 3 H -0.06 0.13 -0.01 -0.55 8.24 7.74 1ai0A1 VAL 3 HA -0.03 0.09 0.51 -0.75 4.13 3.94 1ai0A1 VAL 3 HB -0.02 0.03 0.03 -0.04 2.12 2.12 1ai0A1 VAL 3 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 1ai0A1 VAL 3 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1ai0A1 GLU 4 H -0.01 0.10 -0.54 -0.55 8.60 7.60 1ai0A1 GLU 4 HA 0.00 0.18 0.78 -0.75 4.29 4.50 1ai0A1 GLU 4 HB2 0.00 -0.07 0.02 -0.04 2.09 2.01 1ai0A1 GLU 4 HB3 0.01 0.07 0.21 -0.04 1.99 2.24 1ai0A1 GLU 4 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1ai0A1 GLU 4 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 1ai0A1 GLN 5 H 0.00 -0.03 -0.43 -0.55 8.47 7.46 1ai0A1 GLN 5 HA 0.02 0.08 0.38 -0.75 4.36 4.09 1ai0A1 GLN 5 HB2 0.04 0.24 -0.44 -0.04 2.15 1.96 1ai0A1 GLN 5 HB3 0.05 -0.04 -0.05 -0.04 2.02 1.94 1ai0A1 GLN 5 HG2 0.04 -0.03 0.17 -0.04 2.40 2.53 1ai0A1 GLN 5 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 1ai0A1 GLN 5 HE21 0.05 -0.12 0.02 -0.04 6.97 6.87 1ai0A1 GLN 5 HE22 0.04 0.02 0.04 -0.04 7.69 7.75 1ai0A1 CYS 6 H -0.00 0.36 0.16 -0.55 8.50 8.47 1ai0A1 CYS 6 HA 0.01 0.49 0.91 -0.75 4.58 5.24 1ai0A1 CYS 6 HB2 -0.02 0.11 0.15 -0.04 2.97 3.17 1ai0A1 CYS 6 HB3 -0.01 -0.05 0.10 -0.04 2.97 2.97 1ai0A1 CYS 7 H -0.01 0.09 0.12 -0.55 8.50 8.15 1ai0A1 CYS 7 HA -0.01 0.10 0.43 -0.75 4.58 4.35 1ai0A1 CYS 7 HB2 -0.01 0.27 0.27 -0.04 2.97 3.46 1ai0A1 CYS 7 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 1ai0A1 THR 8 H 0.00 -0.05 -0.40 -0.55 8.28 7.29 1ai0A1 THR 8 HA 0.00 0.14 0.56 -0.75 4.39 4.34 1ai0A1 THR 8 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 1ai0A1 THR 8 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1ai0A1 SER 9 H 0.01 0.02 -0.77 -0.55 8.46 7.16 1ai0A1 SER 9 HA 0.01 0.00 0.39 -0.75 4.49 4.14 1ai0A1 SER 9 HB2 0.01 0.00 -0.12 -0.04 3.95 3.81 1ai0A1 SER 9 HB3 0.01 0.09 0.01 -0.04 3.93 4.00 1ai0A1 ILE 10 H 0.01 0.08 0.06 -0.55 8.25 7.85 1ai0A1 ILE 10 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1ai0A1 ILE 10 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1ai0A1 ILE 10 HG12 0.00 -0.01 0.06 -0.04 1.49 1.50 1ai0A1 ILE 10 HG13 0.00 0.04 0.10 -0.04 1.21 1.32 1ai0A1 ILE 10 HG23 0.00 0.01 -0.05 -0.04 0.93 0.86 1ai0A1 ILE 10 HD13 0.00 -0.01 0.05 -0.04 0.88 0.89 1ai0A1 CYS 11 H 0.02 -0.02 0.33 -0.55 8.50 8.29 1ai0A1 CYS 11 HA 0.04 0.06 0.42 -0.75 4.58 4.35 1ai0A1 CYS 11 HB2 0.05 -0.04 0.05 -0.04 2.97 2.99 1ai0A1 CYS 11 HB3 0.08 -0.09 0.04 -0.04 2.97 2.96 1ai0A1 SER 12 H 0.05 0.07 0.17 -0.55 8.46 8.21 1ai0A1 SER 12 HA 0.03 0.19 0.47 -0.75 4.49 4.43 1ai0A1 SER 12 HB2 0.08 0.14 0.16 -0.04 3.95 4.28 1ai0A1 SER 12 HB3 0.12 -0.20 0.09 -0.04 3.93 3.90 1ai0A1 LEU 13 H -0.04 0.18 0.17 -0.55 8.37 8.13 1ai0A1 LEU 13 HA -0.06 0.16 0.41 -0.75 4.35 4.10 1ai0A1 LEU 13 HB2 -0.25 -0.02 0.18 -0.04 1.64 1.50 1ai0A1 LEU 13 HB3 -0.36 0.05 -0.04 -0.04 1.64 1.25 1ai0A1 LEU 13 HG -0.12 0.03 0.03 -0.04 1.64 1.53 1ai0A1 LEU 13 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 1ai0A1 LEU 13 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 1ai0A1 TYR 14 H -0.10 0.07 -0.09 -0.55 8.29 7.62 1ai0A1 TYR 14 HA 0.00 0.13 0.41 -0.75 4.56 4.35 1ai0A1 TYR 14 HB2 0.00 -0.05 0.07 -0.04 3.06 3.03 1ai0A1 TYR 14 HB3 -0.01 0.08 -0.00 -0.04 2.98 3.01 1ai0A1 TYR 14 HD2 -0.00 0.00 0.04 -0.04 7.15 7.15 1ai0A1 TYR 14 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 1ai0A1 GLN 15 H 0.13 0.01 -0.32 -0.55 8.47 7.75 1ai0A1 GLN 15 HA 0.03 0.11 0.38 -0.75 4.36 4.13 1ai0A1 GLN 15 HB2 0.08 -0.09 0.10 -0.04 2.15 2.20 1ai0A1 GLN 15 HB3 0.10 0.08 -0.07 -0.04 2.02 2.09 1ai0A1 GLN 15 HG2 0.03 0.08 0.03 -0.04 2.40 2.50 1ai0A1 GLN 15 HG3 0.06 -0.05 0.01 -0.04 2.39 2.36 1ai0A1 GLN 15 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1ai0A1 GLN 15 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1ai0A1 LEU 16 H 0.07 0.38 -0.36 -0.55 8.37 7.91 1ai0A1 LEU 16 HA 0.32 0.08 0.43 -0.75 4.35 4.43 1ai0A1 LEU 16 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1ai0A1 LEU 16 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 1ai0A1 LEU 16 HG 0.09 -0.06 -0.11 -0.04 1.64 1.53 1ai0A1 LEU 16 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1ai0A1 LEU 16 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1ai0A1 GLU 17 H 0.04 0.24 -0.59 -0.55 8.60 7.74 1ai0A1 GLU 17 HA 0.03 0.03 0.55 -0.75 4.29 4.15 1ai0A1 GLU 17 HB2 0.02 0.07 0.24 -0.04 2.09 2.38 1ai0A1 GLU 17 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 1ai0A1 GLU 17 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 1ai0A1 GLU 17 HG3 -0.03 0.00 0.01 -0.04 2.34 2.27 1ai0A1 ASN 18 H -0.02 0.32 -0.38 -0.55 8.53 7.91 1ai0A1 ASN 18 HA -0.05 0.11 0.56 -0.75 4.76 4.62 1ai0A1 ASN 18 HB2 -0.16 -0.03 0.18 -0.04 2.88 2.82 1ai0A1 ASN 18 HB3 -0.07 -0.04 0.09 -0.04 2.79 2.73 1ai0A1 ASN 18 HD21 -0.07 -0.10 0.06 -0.04 7.03 6.87 1ai0A1 ASN 18 HD22 -0.13 -0.08 0.14 -0.04 7.74 7.62 1ai0A1 TYR 19 H 0.07 0.13 -0.89 -0.55 8.29 7.05 1ai0A1 TYR 19 HA 0.01 0.19 0.83 -0.75 4.56 4.83 1ai0A1 TYR 19 HB2 0.00 0.16 0.03 -0.04 3.06 3.21 1ai0A1 TYR 19 HB3 0.00 -0.08 0.01 -0.04 2.98 2.87 1ai0A1 TYR 19 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 1ai0A1 TYR 19 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.70 1ai0A1 CYS 20 H 0.07 0.13 -0.08 -0.55 8.50 8.08 1ai0A1 CYS 20 HA 0.06 0.06 0.55 -0.75 4.58 4.50 1ai0A1 CYS 20 HB2 0.04 0.12 0.17 -0.04 2.97 3.25 1ai0A1 CYS 20 HB3 0.03 -0.06 -0.03 -0.04 2.97 2.87 1ai0A1 ASN 21 H 0.03 0.08 0.06 -0.55 8.53 8.16 1ai0A1 ASN 21 HA 0.02 0.14 0.18 -0.75 4.76 4.35 1ai0A1 ASN 21 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 1ai0A1 ASN 21 HB3 0.01 -0.01 0.07 -0.04 2.79 2.83 1ai0A1 ASN 21 HD21 0.01 -0.02 0.02 -0.04 7.03 7.01 1ai0A1 ASN 21 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72