============================================================================= 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 18.537 18.995 -21.882 -99.200 -91.000 TYR 19 0.840 6.978 17.547 -21.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0A7 GLY 1 HA2 0.05 -0.08 0.22 -0.51 4.01 3.70 1ai0A7 GLY 1 HA3 0.05 -0.02 0.14 -0.51 4.01 3.67 1ai0A7 ILE 2 H -0.02 0.12 0.11 -0.55 8.25 7.90 1ai0A7 ILE 2 HA -0.07 0.25 0.85 -0.75 4.18 4.46 1ai0A7 ILE 2 HB -0.63 0.11 -0.08 -0.04 1.89 1.25 1ai0A7 ILE 2 HG12 -0.27 -0.04 0.09 -0.04 1.49 1.23 1ai0A7 ILE 2 HG13 -0.51 -0.01 0.10 -0.04 1.21 0.75 1ai0A7 ILE 2 HG23 -0.16 0.01 -0.12 -0.04 0.93 0.61 1ai0A7 ILE 2 HD13 -0.80 0.02 0.00 -0.04 0.88 0.06 1ai0A7 VAL 3 H -0.02 0.10 0.02 -0.55 8.24 7.79 1ai0A7 VAL 3 HA -0.04 0.19 0.62 -0.75 4.13 4.16 1ai0A7 VAL 3 HB -0.01 0.06 0.09 -0.04 2.12 2.21 1ai0A7 VAL 3 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1ai0A7 VAL 3 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1ai0A7 GLU 4 H 0.01 0.10 -0.40 -0.55 8.60 7.76 1ai0A7 GLU 4 HA 0.01 0.23 0.82 -0.75 4.29 4.59 1ai0A7 GLU 4 HB2 0.02 -0.06 -0.03 -0.04 2.09 1.97 1ai0A7 GLU 4 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 1ai0A7 GLU 4 HG2 0.01 0.02 0.03 -0.04 2.34 2.37 1ai0A7 GLU 4 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1ai0A7 GLN 5 H 0.00 -0.01 -0.47 -0.55 8.47 7.44 1ai0A7 GLN 5 HA 0.03 0.13 0.44 -0.75 4.36 4.20 1ai0A7 GLN 5 HB2 0.06 0.20 -0.18 -0.04 2.15 2.20 1ai0A7 GLN 5 HB3 0.07 -0.03 -0.10 -0.04 2.02 1.93 1ai0A7 GLN 5 HG2 0.07 -0.03 -0.18 -0.04 2.40 2.22 1ai0A7 GLN 5 HG3 0.05 0.01 0.07 -0.04 2.39 2.49 1ai0A7 GLN 5 HE21 0.19 -0.06 -0.08 -0.04 6.97 6.98 1ai0A7 GLN 5 HE22 0.19 0.04 -0.02 -0.04 7.69 7.86 1ai0A7 CYS 6 H -0.02 0.25 0.00 -0.55 8.50 8.18 1ai0A7 CYS 6 HA -0.00 0.41 0.88 -0.75 4.58 5.12 1ai0A7 CYS 6 HB2 -0.11 0.13 0.15 -0.04 2.97 3.11 1ai0A7 CYS 6 HB3 -0.05 -0.04 0.22 -0.04 2.97 3.06 1ai0A7 CYS 7 H -0.01 -0.10 -0.27 -0.55 8.50 7.58 1ai0A7 CYS 7 HA -0.02 0.24 0.90 -0.75 4.58 4.95 1ai0A7 CYS 7 HB2 -0.03 -0.04 0.08 -0.04 2.97 2.94 1ai0A7 CYS 7 HB3 -0.01 0.20 0.08 -0.04 2.97 3.19 1ai0A7 THR 8 H -0.00 -0.06 -0.10 -0.55 8.28 7.57 1ai0A7 THR 8 HA -0.00 0.23 0.79 -0.75 4.39 4.65 1ai0A7 THR 8 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 1ai0A7 THR 8 HG23 0.01 -0.01 -0.18 -0.04 1.22 0.99 1ai0A7 SER 9 H -0.00 0.02 -0.49 -0.55 8.46 7.44 1ai0A7 SER 9 HA 0.00 0.01 0.36 -0.75 4.49 4.11 1ai0A7 SER 9 HB2 0.01 0.07 -0.07 -0.04 3.95 3.92 1ai0A7 SER 9 HB3 0.01 0.11 0.12 -0.04 3.93 4.13 1ai0A7 ILE 10 H 0.00 0.09 0.04 -0.55 8.25 7.84 1ai0A7 ILE 10 HA 0.00 -0.00 0.37 -0.75 4.18 3.80 1ai0A7 ILE 10 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1ai0A7 ILE 10 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 1ai0A7 ILE 10 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 1ai0A7 ILE 10 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.88 1ai0A7 ILE 10 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1ai0A7 CYS 11 H 0.01 0.04 0.20 -0.55 8.50 8.20 1ai0A7 CYS 11 HA 0.03 0.20 0.70 -0.75 4.58 4.76 1ai0A7 CYS 11 HB2 0.04 0.01 0.08 -0.04 2.97 3.06 1ai0A7 CYS 11 HB3 0.07 -0.20 0.19 -0.04 2.97 2.99 1ai0A7 SER 12 H 0.07 0.07 0.18 -0.55 8.46 8.23 1ai0A7 SER 12 HA 0.04 0.31 0.88 -0.75 4.49 4.98 1ai0A7 SER 12 HB2 0.09 -0.17 0.11 -0.04 3.95 3.94 1ai0A7 SER 12 HB3 0.06 0.01 0.18 -0.04 3.93 4.14 1ai0A7 LEU 13 H 0.06 0.23 0.16 -0.55 8.37 8.27 1ai0A7 LEU 13 HA 0.04 0.14 0.40 -0.75 4.35 4.17 1ai0A7 LEU 13 HB2 0.05 -0.01 0.16 -0.04 1.64 1.80 1ai0A7 LEU 13 HB3 0.05 0.06 -0.05 -0.04 1.64 1.66 1ai0A7 LEU 13 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1ai0A7 LEU 13 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1ai0A7 LEU 13 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1ai0A7 TYR 14 H 0.17 0.03 -0.21 -0.55 8.29 7.73 1ai0A7 TYR 14 HA 0.01 0.15 0.44 -0.75 4.56 4.42 1ai0A7 TYR 14 HB2 0.01 -0.00 0.10 -0.04 3.06 3.12 1ai0A7 TYR 14 HB3 0.01 -0.02 0.03 -0.04 2.98 2.97 1ai0A7 TYR 14 HD2 0.00 -0.01 -0.11 -0.04 7.15 6.99 1ai0A7 TYR 14 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.81 1ai0A7 GLN 15 H 0.18 0.02 -0.16 -0.55 8.47 7.96 1ai0A7 GLN 15 HA 0.11 0.14 0.49 -0.75 4.36 4.35 1ai0A7 GLN 15 HB2 0.12 -0.15 0.17 -0.04 2.15 2.25 1ai0A7 GLN 15 HB3 0.15 0.07 -0.03 -0.04 2.02 2.17 1ai0A7 GLN 15 HG2 0.13 0.06 0.03 -0.04 2.40 2.59 1ai0A7 GLN 15 HG3 0.12 0.02 0.06 -0.04 2.39 2.55 1ai0A7 GLN 15 HE21 0.08 0.04 0.00 -0.04 6.97 7.05 1ai0A7 GLN 15 HE22 0.05 0.03 0.02 -0.04 7.69 7.75 1ai0A7 LEU 16 H 0.10 0.38 -0.25 -0.55 8.37 8.05 1ai0A7 LEU 16 HA 0.25 0.09 0.47 -0.75 4.35 4.41 1ai0A7 LEU 16 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 1ai0A7 LEU 16 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 1ai0A7 LEU 16 HG 0.07 -0.09 -0.05 -0.04 1.64 1.53 1ai0A7 LEU 16 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1ai0A7 LEU 16 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 1ai0A7 GLU 17 H 0.00 0.21 -0.71 -0.55 8.60 7.55 1ai0A7 GLU 17 HA -0.01 0.10 0.67 -0.75 4.29 4.30 1ai0A7 GLU 17 HB2 -0.08 0.17 0.14 -0.04 2.09 2.27 1ai0A7 GLU 17 HB3 -0.22 0.07 0.09 -0.04 1.99 1.89 1ai0A7 GLU 17 HG2 -0.07 -0.03 0.14 -0.04 2.34 2.34 1ai0A7 GLU 17 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 1ai0A7 ASN 18 H -0.07 0.25 -0.20 -0.55 8.53 7.97 1ai0A7 ASN 18 HA -0.14 0.10 0.49 -0.75 4.76 4.46 1ai0A7 ASN 18 HB2 -0.27 0.10 0.09 -0.04 2.88 2.76 1ai0A7 ASN 18 HB3 -0.23 -0.01 0.13 -0.04 2.79 2.64 1ai0A7 ASN 18 HD21 -0.03 -0.02 0.10 -0.04 7.03 7.04 1ai0A7 ASN 18 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.63 1ai0A7 TYR 19 H 0.08 0.10 -0.81 -0.55 8.29 7.11 1ai0A7 TYR 19 HA -0.01 0.15 0.59 -0.75 4.56 4.53 1ai0A7 TYR 19 HB2 -0.01 0.11 -0.01 -0.04 3.06 3.11 1ai0A7 TYR 19 HB3 -0.01 -0.06 0.09 -0.04 2.98 2.96 1ai0A7 TYR 19 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 1ai0A7 TYR 19 HE2 0.00 0.02 -0.14 -0.04 6.85 6.69 1ai0A7 CYS 20 H 0.01 0.32 -0.48 -0.55 8.50 7.80 1ai0A7 CYS 20 HA 0.03 0.13 0.81 -0.75 4.58 4.79 1ai0A7 CYS 20 HB2 0.01 0.11 0.11 -0.04 2.97 3.15 1ai0A7 CYS 20 HB3 -0.01 -0.06 -0.05 -0.04 2.97 2.81 1ai0A7 ASN 21 H 0.01 0.11 0.04 -0.55 8.53 8.15 1ai0A7 ASN 21 HA -0.01 0.16 0.28 -0.75 4.76 4.44 1ai0A7 ASN 21 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1ai0A7 ASN 21 HB3 -0.00 -0.00 0.07 -0.04 2.79 2.81 1ai0A7 ASN 21 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1ai0A7 ASN 21 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69