============================================================================= 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 -3.459 -10.390 7.417 -99.200 -91.000 TYR 19 0.840 -5.589 0.537 6.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iogA9 GLY 1 HA2 -0.03 0.01 0.21 -0.51 4.01 3.69 1iogA9 GLY 1 HA3 -0.06 0.03 0.16 -0.51 4.01 3.63 1iogA9 ILE 2 H -0.11 0.18 0.08 -0.55 8.25 7.85 1iogA9 ILE 2 HA -0.13 0.18 0.80 -0.75 4.18 4.28 1iogA9 ILE 2 HB -0.46 -0.00 -0.00 -0.04 1.89 1.38 1iogA9 ILE 2 HG12 -0.18 0.00 0.08 -0.04 1.49 1.36 1iogA9 ILE 2 HG13 -0.15 0.03 0.24 -0.04 1.21 1.29 1iogA9 ILE 2 HG23 -0.18 0.01 -0.04 -0.04 0.93 0.68 1iogA9 ILE 2 HD13 -0.60 -0.00 0.04 -0.04 0.88 0.28 1iogA9 GLY 3 H -0.06 0.14 -0.18 -0.55 8.43 7.78 1iogA9 GLY 3 HA2 -0.04 0.09 0.36 -0.51 4.01 3.91 1iogA9 GLY 3 HA3 -0.03 -0.05 0.37 -0.51 4.01 3.78 1iogA9 GLU 4 H -0.02 0.06 0.04 -0.55 8.60 8.13 1iogA9 GLU 4 HA -0.01 0.26 0.68 -0.75 4.29 4.47 1iogA9 GLU 4 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 1iogA9 GLU 4 HB3 -0.01 -0.06 -0.16 -0.04 1.99 1.71 1iogA9 GLU 4 HG2 -0.01 -0.03 -0.37 -0.04 2.34 1.89 1iogA9 GLU 4 HG3 -0.00 0.07 -0.03 -0.04 2.34 2.33 1iogA9 GLN 5 H -0.02 0.03 -0.12 -0.55 8.47 7.82 1iogA9 GLN 5 HA -0.01 0.03 0.28 -0.75 4.36 3.90 1iogA9 GLN 5 HB2 -0.01 0.07 -0.01 -0.04 2.15 2.16 1iogA9 GLN 5 HB3 -0.00 0.01 -0.10 -0.04 2.02 1.88 1iogA9 GLN 5 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1iogA9 GLN 5 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1iogA9 GLN 5 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 1iogA9 GLN 5 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1iogA9 CYS 6 H -0.00 0.05 -0.58 -0.55 8.50 7.42 1iogA9 CYS 6 HA 0.01 -0.07 0.25 -0.75 4.58 4.01 1iogA9 CYS 6 HB2 0.01 0.01 0.01 -0.04 2.97 2.95 1iogA9 CYS 6 HB3 0.01 0.07 0.12 -0.04 2.97 3.13 1iogA9 CYS 7 H 0.00 0.02 0.44 -0.55 8.50 8.41 1iogA9 CYS 7 HA 0.00 0.21 0.93 -0.75 4.58 4.97 1iogA9 CYS 7 HB2 0.00 0.14 -0.14 -0.04 2.97 2.93 1iogA9 CYS 7 HB3 0.00 -0.06 0.10 -0.04 2.97 2.96 1iogA9 THR 8 H 0.00 0.06 0.19 -0.55 8.28 7.98 1iogA9 THR 8 HA 0.00 0.18 0.67 -0.75 4.39 4.49 1iogA9 THR 8 HB 0.00 0.02 0.20 -0.04 4.32 4.50 1iogA9 THR 8 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 1iogA9 SER 9 H 0.01 0.35 -0.84 -0.55 8.46 7.43 1iogA9 SER 9 HA 0.01 0.07 0.25 -0.75 4.49 4.07 1iogA9 SER 9 HB2 0.01 -0.11 0.00 -0.04 3.95 3.81 1iogA9 SER 9 HB3 0.01 0.12 0.20 -0.04 3.93 4.22 1iogA9 ILE 10 H 0.01 0.19 0.04 -0.55 8.25 7.95 1iogA9 ILE 10 HA 0.01 0.23 0.85 -0.75 4.18 4.51 1iogA9 ILE 10 HB 0.01 0.01 -0.16 -0.04 1.89 1.70 1iogA9 ILE 10 HG12 0.02 -0.05 -0.15 -0.04 1.49 1.27 1iogA9 ILE 10 HG13 0.01 0.09 0.04 -0.04 1.21 1.31 1iogA9 ILE 10 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.85 1iogA9 ILE 10 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1iogA9 CYS 11 H 0.02 0.24 -0.00 -0.55 8.50 8.22 1iogA9 CYS 11 HA 0.03 0.08 0.68 -0.75 4.58 4.63 1iogA9 CYS 11 HB2 0.03 0.03 0.12 -0.04 2.97 3.12 1iogA9 CYS 11 HB3 0.05 0.05 -0.02 -0.04 2.97 3.01 1iogA9 SER 12 H 0.05 0.20 0.15 -0.55 8.46 8.30 1iogA9 SER 12 HA 0.05 0.04 0.33 -0.75 4.49 4.15 1iogA9 SER 12 HB2 0.10 -0.09 0.04 -0.04 3.95 3.96 1iogA9 SER 12 HB3 0.05 0.10 0.13 -0.04 3.93 4.18 1iogA9 LEU 13 H 0.06 0.15 0.21 -0.55 8.37 8.24 1iogA9 LEU 13 HA 0.05 0.15 0.43 -0.75 4.35 4.22 1iogA9 LEU 13 HB2 0.06 -0.06 0.17 -0.04 1.64 1.77 1iogA9 LEU 13 HB3 0.04 0.05 -0.01 -0.04 1.64 1.68 1iogA9 LEU 13 HG 0.03 0.07 0.09 -0.04 1.64 1.80 1iogA9 LEU 13 HD13 0.03 -0.00 0.07 -0.04 0.93 0.99 1iogA9 LEU 13 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 1iogA9 TYR 14 H 0.16 0.07 -0.17 -0.55 8.29 7.80 1iogA9 TYR 14 HA -0.01 0.08 0.31 -0.75 4.56 4.19 1iogA9 TYR 14 HB2 -0.00 0.02 0.08 -0.04 3.06 3.12 1iogA9 TYR 14 HB3 -0.00 -0.05 0.00 -0.04 2.98 2.89 1iogA9 TYR 14 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.96 1iogA9 TYR 14 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1iogA9 GLN 15 H 0.10 0.24 -0.65 -0.55 8.47 7.62 1iogA9 GLN 15 HA -0.13 0.06 0.45 -0.75 4.36 3.98 1iogA9 GLN 15 HB2 0.06 0.27 0.07 -0.04 2.15 2.51 1iogA9 GLN 15 HB3 0.04 0.01 -0.07 -0.04 2.02 1.96 1iogA9 GLN 15 HG2 0.11 0.00 -0.00 -0.04 2.40 2.47 1iogA9 GLN 15 HG3 0.11 -0.07 0.02 -0.04 2.39 2.41 1iogA9 GLN 15 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1iogA9 GLN 15 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1iogA9 LEU 16 H 0.01 0.35 -0.07 -0.55 8.37 8.11 1iogA9 LEU 16 HA 0.24 0.05 0.45 -0.75 4.35 4.34 1iogA9 LEU 16 HB2 0.06 0.06 0.17 -0.04 1.64 1.89 1iogA9 LEU 16 HB3 0.11 -0.02 0.03 -0.04 1.64 1.73 1iogA9 LEU 16 HG 0.14 0.02 0.07 -0.04 1.64 1.83 1iogA9 LEU 16 HD13 0.16 -0.03 -0.09 -0.04 0.93 0.92 1iogA9 LEU 16 HD23 0.05 -0.00 0.02 -0.04 0.89 0.91 1iogA9 GLU 17 H -0.17 0.29 -0.73 -0.55 8.60 7.44 1iogA9 GLU 17 HA -0.08 0.01 0.34 -0.75 4.29 3.81 1iogA9 GLU 17 HB2 -0.41 0.39 0.14 -0.04 2.09 2.16 1iogA9 GLU 17 HB3 -0.20 -0.04 0.01 -0.04 1.99 1.72 1iogA9 GLU 17 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.22 1iogA9 GLU 17 HG3 -0.06 0.04 -0.11 -0.04 2.34 2.16 1iogA9 ASN 18 H -0.39 0.36 -0.47 -0.55 8.53 7.47 1iogA9 ASN 18 HA -0.29 0.03 0.39 -0.75 4.76 4.13 1iogA9 ASN 18 HB2 -0.95 0.07 0.06 -0.04 2.88 2.02 1iogA9 ASN 18 HB3 -0.48 -0.04 0.06 -0.04 2.79 2.29 1iogA9 ASN 18 HD21 -0.22 -0.03 0.04 -0.04 7.03 6.78 1iogA9 ASN 18 HD22 -0.17 -0.06 0.04 -0.04 7.74 7.52 1iogA9 TYR 19 H -0.34 0.41 -0.57 -0.55 8.29 7.24 1iogA9 TYR 19 HA -0.03 0.14 0.73 -0.75 4.56 4.65 1iogA9 TYR 19 HB2 -0.03 0.06 0.09 -0.04 3.06 3.14 1iogA9 TYR 19 HB3 -0.02 -0.06 0.15 -0.04 2.98 3.00 1iogA9 TYR 19 HD2 -0.03 0.09 0.03 -0.04 7.15 7.19 1iogA9 TYR 19 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1iogA9 CYS 20 H -0.06 0.42 -0.42 -0.55 8.50 7.90 1iogA9 CYS 20 HA 0.02 0.04 0.62 -0.75 4.58 4.51 1iogA9 CYS 20 HB2 -0.01 -0.09 0.09 -0.04 2.97 2.92 1iogA9 CYS 20 HB3 -0.04 0.31 0.19 -0.04 2.97 3.39 1iogA9 ASN 21 H 0.01 0.06 0.07 -0.55 8.53 8.12 1iogA9 ASN 21 HA 0.01 0.12 0.19 -0.75 4.76 4.32 1iogA9 ASN 21 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1iogA9 ASN 21 HB3 0.00 0.00 0.07 -0.04 2.79 2.82 1iogA9 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1iogA9 ASN 21 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71