============================================================================= 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 20.488 16.187 -19.740 -99.200 -91.000 TYR 19 0.840 7.685 18.193 -21.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0A2 GLY 1 HA2 -0.04 -0.10 0.20 -0.51 4.01 3.56 1ai0A2 GLY 1 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74 1ai0A2 ILE 2 H -0.16 0.20 0.10 -0.55 8.25 7.84 1ai0A2 ILE 2 HA -0.10 0.20 0.80 -0.75 4.18 4.33 1ai0A2 ILE 2 HB -0.71 0.11 0.02 -0.04 1.89 1.26 1ai0A2 ILE 2 HG12 -0.10 -0.03 0.11 -0.04 1.49 1.43 1ai0A2 ILE 2 HG13 -0.07 -0.06 0.17 -0.04 1.21 1.21 1ai0A2 ILE 2 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.66 1ai0A2 ILE 2 HD13 -0.17 0.03 0.03 -0.04 0.88 0.72 1ai0A2 VAL 3 H -0.06 0.09 -0.09 -0.55 8.24 7.63 1ai0A2 VAL 3 HA -0.03 0.19 0.83 -0.75 4.13 4.36 1ai0A2 VAL 3 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1ai0A2 VAL 3 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 1ai0A2 VAL 3 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 1ai0A2 GLU 4 H -0.02 0.08 -0.14 -0.55 8.60 7.97 1ai0A2 GLU 4 HA -0.00 0.21 0.69 -0.75 4.29 4.44 1ai0A2 GLU 4 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 1ai0A2 GLU 4 HB3 0.00 0.07 0.16 -0.04 1.99 2.18 1ai0A2 GLU 4 HG2 0.00 0.04 0.06 -0.04 2.34 2.39 1ai0A2 GLU 4 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1ai0A2 GLN 5 H -0.00 -0.09 -0.74 -0.55 8.47 7.09 1ai0A2 GLN 5 HA 0.02 0.17 0.56 -0.75 4.36 4.36 1ai0A2 GLN 5 HB2 0.03 0.13 -0.16 -0.04 2.15 2.11 1ai0A2 GLN 5 HB3 0.04 0.02 -0.04 -0.04 2.02 1.99 1ai0A2 GLN 5 HG2 0.06 -0.03 -0.27 -0.04 2.40 2.11 1ai0A2 GLN 5 HG3 0.04 0.00 0.05 -0.04 2.39 2.44 1ai0A2 GLN 5 HE21 0.13 -0.08 -0.09 -0.04 6.97 6.89 1ai0A2 GLN 5 HE22 0.16 0.03 -0.04 -0.04 7.69 7.80 1ai0A2 CYS 6 H 0.01 0.03 -0.05 -0.55 8.50 7.93 1ai0A2 CYS 6 HA 0.03 0.32 0.94 -0.75 4.58 5.11 1ai0A2 CYS 6 HB2 0.00 0.21 0.22 -0.04 2.97 3.36 1ai0A2 CYS 6 HB3 0.03 -0.03 0.12 -0.04 2.97 3.04 1ai0A2 CYS 7 H -0.01 0.08 0.12 -0.55 8.50 8.14 1ai0A2 CYS 7 HA -0.00 0.06 0.38 -0.75 4.58 4.27 1ai0A2 CYS 7 HB2 -0.01 -0.04 0.25 -0.04 2.97 3.12 1ai0A2 CYS 7 HB3 -0.01 0.31 0.20 -0.04 2.97 3.43 1ai0A2 THR 8 H 0.00 -0.08 -0.66 -0.55 8.28 7.00 1ai0A2 THR 8 HA 0.00 0.09 0.44 -0.75 4.39 4.17 1ai0A2 THR 8 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 1ai0A2 THR 8 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1ai0A2 SER 9 H 0.01 0.20 -0.39 -0.55 8.46 7.74 1ai0A2 SER 9 HA 0.01 0.08 0.58 -0.75 4.49 4.41 1ai0A2 SER 9 HB2 0.01 0.01 -0.14 -0.04 3.95 3.80 1ai0A2 SER 9 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 1ai0A2 ILE 10 H 0.01 0.09 0.08 -0.55 8.25 7.88 1ai0A2 ILE 10 HA 0.02 -0.01 0.40 -0.75 4.18 3.83 1ai0A2 ILE 10 HB 0.01 -0.05 0.18 -0.04 1.89 1.99 1ai0A2 ILE 10 HG12 0.01 -0.00 0.05 -0.04 1.49 1.51 1ai0A2 ILE 10 HG13 0.01 0.02 0.08 -0.04 1.21 1.27 1ai0A2 ILE 10 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.87 1ai0A2 ILE 10 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 1ai0A2 CYS 11 H 0.03 0.06 0.33 -0.55 8.50 8.37 1ai0A2 CYS 11 HA 0.04 0.06 0.44 -0.75 4.58 4.37 1ai0A2 CYS 11 HB2 0.05 -0.01 0.22 -0.04 2.97 3.18 1ai0A2 CYS 11 HB3 0.07 0.02 0.02 -0.04 2.97 3.03 1ai0A2 SER 12 H 0.05 0.06 0.19 -0.55 8.46 8.22 1ai0A2 SER 12 HA 0.05 0.25 0.66 -0.75 4.49 4.69 1ai0A2 SER 12 HB2 0.05 0.02 0.17 -0.04 3.95 4.15 1ai0A2 SER 12 HB3 0.08 -0.19 0.12 -0.04 3.93 3.90 1ai0A2 LEU 13 H 0.09 0.20 0.17 -0.55 8.37 8.30 1ai0A2 LEU 13 HA 0.05 0.15 0.43 -0.75 4.35 4.23 1ai0A2 LEU 13 HB2 0.09 0.02 0.16 -0.04 1.64 1.87 1ai0A2 LEU 13 HB3 0.13 0.03 -0.01 -0.04 1.64 1.74 1ai0A2 LEU 13 HG 0.02 0.02 0.06 -0.04 1.64 1.69 1ai0A2 LEU 13 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1ai0A2 LEU 13 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 1ai0A2 TYR 14 H 0.30 0.07 -0.08 -0.55 8.29 8.03 1ai0A2 TYR 14 HA -0.02 0.15 0.42 -0.75 4.56 4.35 1ai0A2 TYR 14 HB2 -0.01 -0.06 0.09 -0.04 3.06 3.04 1ai0A2 TYR 14 HB3 -0.02 0.07 -0.04 -0.04 2.98 2.95 1ai0A2 TYR 14 HD2 -0.01 -0.06 0.00 -0.04 7.15 7.04 1ai0A2 TYR 14 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1ai0A2 GLN 15 H 0.11 -0.01 -0.43 -0.55 8.47 7.60 1ai0A2 GLN 15 HA 0.00 0.14 0.48 -0.75 4.36 4.22 1ai0A2 GLN 15 HB2 0.07 -0.14 0.15 -0.04 2.15 2.18 1ai0A2 GLN 15 HB3 0.08 0.07 -0.04 -0.04 2.02 2.09 1ai0A2 GLN 15 HG2 0.05 0.06 0.02 -0.04 2.40 2.49 1ai0A2 GLN 15 HG3 0.04 0.01 0.01 -0.04 2.39 2.41 1ai0A2 GLN 15 HE21 0.04 -0.05 0.00 -0.04 6.97 6.92 1ai0A2 GLN 15 HE22 0.03 0.05 0.03 -0.04 7.69 7.76 1ai0A2 LEU 16 H 0.06 0.47 -0.12 -0.55 8.37 8.24 1ai0A2 LEU 16 HA 0.23 0.04 0.38 -0.75 4.35 4.25 1ai0A2 LEU 16 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 1ai0A2 LEU 16 HB3 0.08 -0.00 0.02 -0.04 1.64 1.71 1ai0A2 LEU 16 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63 1ai0A2 LEU 16 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.82 1ai0A2 LEU 16 HD23 0.12 -0.00 0.02 -0.04 0.89 0.99 1ai0A2 GLU 17 H -0.05 0.17 -0.79 -0.55 8.60 7.39 1ai0A2 GLU 17 HA -0.06 0.04 0.35 -0.75 4.29 3.87 1ai0A2 GLU 17 HB2 -0.16 0.11 0.13 -0.04 2.09 2.13 1ai0A2 GLU 17 HB3 -0.16 0.02 -0.08 -0.04 1.99 1.73 1ai0A2 GLU 17 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.22 1ai0A2 GLU 17 HG3 -0.12 -0.01 -0.01 -0.04 2.34 2.15 1ai0A2 ASN 18 H -0.22 0.33 -0.40 -0.55 8.53 7.69 1ai0A2 ASN 18 HA -0.21 0.01 0.36 -0.75 4.76 4.16 1ai0A2 ASN 18 HB2 -0.72 0.25 0.15 -0.04 2.88 2.52 1ai0A2 ASN 18 HB3 -0.66 -0.04 -0.02 -0.04 2.79 2.04 1ai0A2 ASN 18 HD21 -0.18 0.00 0.06 -0.04 7.03 6.87 1ai0A2 ASN 18 HD22 -0.08 -0.06 0.03 -0.04 7.74 7.59 1ai0A2 TYR 19 H -0.34 0.23 -0.62 -0.55 8.29 7.01 1ai0A2 TYR 19 HA -0.01 0.15 0.71 -0.75 4.56 4.66 1ai0A2 TYR 19 HB2 -0.00 0.03 0.18 -0.04 3.06 3.23 1ai0A2 TYR 19 HB3 -0.00 -0.05 0.10 -0.04 2.98 2.99 1ai0A2 TYR 19 HD2 -0.00 0.04 -0.03 -0.04 7.15 7.12 1ai0A2 TYR 19 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.70 1ai0A2 CYS 20 H -0.02 0.42 -0.41 -0.55 8.50 7.95 1ai0A2 CYS 20 HA 0.03 0.09 0.92 -0.75 4.58 4.87 1ai0A2 CYS 20 HB2 -0.02 0.08 -0.03 -0.04 2.97 2.96 1ai0A2 CYS 20 HB3 -0.03 0.01 0.07 -0.04 2.97 2.98 1ai0A2 ASN 21 H 0.01 0.14 0.03 -0.55 8.53 8.17 1ai0A2 ASN 21 HA 0.01 0.10 0.19 -0.75 4.76 4.31 1ai0A2 ASN 21 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 1ai0A2 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.82 1ai0A2 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1ai0A2 ASN 21 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71