============================================================================= 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 8.088 -6.827 8.333 -99.200 -91.000 TYR 19 0.840 -3.997 -5.232 2.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA9 GLY 1 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 1lkqA9 GLY 1 HA3 0.01 -0.05 0.14 -0.51 4.01 3.60 1lkqA9 GLY 2 H 0.01 0.09 -0.01 -0.55 8.43 7.98 1lkqA9 GLY 2 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1lkqA9 GLY 2 HA3 0.01 0.15 0.41 -0.51 4.01 4.06 1lkqA9 GLY 3 H 0.01 0.16 0.10 -0.55 8.43 8.14 1lkqA9 GLY 3 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 1lkqA9 GLY 3 HA3 0.00 0.05 0.36 -0.51 4.01 3.92 1lkqA9 GLU 4 H 0.01 0.09 0.16 -0.55 8.60 8.32 1lkqA9 GLU 4 HA 0.00 0.07 0.47 -0.75 4.29 4.08 1lkqA9 GLU 4 HB2 0.01 0.19 -0.57 -0.04 2.09 1.68 1lkqA9 GLU 4 HB3 0.01 -0.08 -0.00 -0.04 1.99 1.88 1lkqA9 GLU 4 HG2 0.01 -0.25 0.06 -0.04 2.34 2.11 1lkqA9 GLU 4 HG3 0.00 0.16 0.06 -0.04 2.34 2.53 1lkqA9 GLN 5 H 0.02 0.30 0.13 -0.55 8.47 8.37 1lkqA9 GLN 5 HA 0.04 0.07 0.43 -0.75 4.36 4.14 1lkqA9 GLN 5 HB2 0.02 -0.07 -0.24 -0.04 2.15 1.81 1lkqA9 GLN 5 HB3 0.01 0.04 0.34 -0.04 2.02 2.37 1lkqA9 GLN 5 HG2 0.02 0.03 -0.03 -0.04 2.40 2.39 1lkqA9 GLN 5 HG3 0.08 0.00 -0.10 -0.04 2.39 2.33 1lkqA9 GLN 5 HE21 0.23 0.00 -0.02 -0.04 6.97 7.14 1lkqA9 GLN 5 HE22 0.13 0.02 0.01 -0.04 7.69 7.82 1lkqA9 CYS 6 H 0.01 0.67 0.32 -0.55 8.50 8.95 1lkqA9 CYS 6 HA 0.02 0.01 0.57 -0.75 4.58 4.43 1lkqA9 CYS 6 HB2 0.02 -0.01 -0.07 -0.04 2.97 2.87 1lkqA9 CYS 6 HB3 0.02 0.16 0.03 -0.04 2.97 3.13 1lkqA9 CYS 7 H 0.01 0.12 -0.09 -0.55 8.50 7.99 1lkqA9 CYS 7 HA 0.00 0.16 0.55 -0.75 4.58 4.54 1lkqA9 CYS 7 HB2 -0.00 0.05 0.17 -0.04 2.97 3.15 1lkqA9 CYS 7 HB3 0.00 -0.03 0.06 -0.04 2.97 2.95 1lkqA9 THR 8 H 0.01 -0.13 -0.18 -0.55 8.28 7.43 1lkqA9 THR 8 HA 0.00 0.25 0.84 -0.75 4.39 4.73 1lkqA9 THR 8 HB 0.00 0.02 0.02 -0.04 4.32 4.32 1lkqA9 THR 8 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1lkqA9 SER 9 H 0.01 -0.19 -0.19 -0.55 8.46 7.54 1lkqA9 SER 9 HA 0.01 0.17 0.67 -0.75 4.49 4.58 1lkqA9 SER 9 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 1lkqA9 SER 9 HB3 0.02 0.06 -0.00 -0.04 3.93 3.96 1lkqA9 ILE 10 H 0.01 0.03 0.16 -0.55 8.25 7.89 1lkqA9 ILE 10 HA 0.01 0.23 0.71 -0.75 4.18 4.38 1lkqA9 ILE 10 HB 0.01 -0.08 0.14 -0.04 1.89 1.91 1lkqA9 ILE 10 HG12 0.01 0.02 0.00 -0.04 1.49 1.48 1lkqA9 ILE 10 HG13 0.01 0.04 -0.16 -0.04 1.21 1.06 1lkqA9 ILE 10 HG23 0.01 0.01 0.04 -0.04 0.93 0.96 1lkqA9 ILE 10 HD13 0.00 -0.01 0.06 -0.04 0.88 0.90 1lkqA9 CYS 11 H 0.02 -0.08 0.11 -0.55 8.50 8.00 1lkqA9 CYS 11 HA 0.03 -0.03 0.36 -0.75 4.58 4.18 1lkqA9 CYS 11 HB2 0.05 0.18 -0.02 -0.04 2.97 3.14 1lkqA9 CYS 11 HB3 0.06 -0.10 0.13 -0.04 2.97 3.02 1lkqA9 SER 12 H 0.09 0.07 0.25 -0.55 8.46 8.32 1lkqA9 SER 12 HA 0.08 0.30 0.63 -0.75 4.49 4.75 1lkqA9 SER 12 HB2 0.09 0.21 -0.06 -0.04 3.95 4.15 1lkqA9 SER 12 HB3 0.19 -0.08 -0.02 -0.04 3.93 3.98 1lkqA9 LEU 13 H 0.10 0.26 0.15 -0.55 8.37 8.33 1lkqA9 LEU 13 HA 0.04 0.09 0.33 -0.75 4.35 4.06 1lkqA9 LEU 13 HB2 -0.07 0.06 0.04 -0.04 1.64 1.63 1lkqA9 LEU 13 HB3 -0.00 0.07 0.12 -0.04 1.64 1.78 1lkqA9 LEU 13 HG 0.06 -0.20 0.10 -0.04 1.64 1.56 1lkqA9 LEU 13 HD13 -0.18 0.03 -0.05 -0.04 0.93 0.69 1lkqA9 LEU 13 HD23 0.03 0.03 0.07 -0.04 0.89 0.98 1lkqA9 TYR 14 H 0.31 -0.04 -0.81 -0.55 8.29 7.20 1lkqA9 TYR 14 HA 0.01 0.13 0.37 -0.75 4.56 4.31 1lkqA9 TYR 14 HB2 0.01 -0.11 0.11 -0.04 3.06 3.03 1lkqA9 TYR 14 HB3 0.00 0.09 -0.01 -0.04 2.98 3.03 1lkqA9 TYR 14 HD2 0.00 -0.05 -0.01 -0.04 7.15 7.05 1lkqA9 TYR 14 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1lkqA9 GLN 15 H 0.18 0.10 0.06 -0.55 8.47 8.26 1lkqA9 GLN 15 HA 0.05 0.10 0.41 -0.75 4.36 4.17 1lkqA9 GLN 15 HB2 0.08 0.07 0.08 -0.04 2.15 2.34 1lkqA9 GLN 15 HB3 0.09 -0.07 0.17 -0.04 2.02 2.17 1lkqA9 GLN 15 HG2 0.18 0.11 -0.38 -0.04 2.40 2.27 1lkqA9 GLN 15 HG3 0.13 0.04 -0.07 -0.04 2.39 2.46 1lkqA9 GLN 15 HE21 0.08 0.04 -0.09 -0.04 6.97 6.96 1lkqA9 GLN 15 HE22 0.07 -0.04 -0.06 -0.04 7.69 7.62 1lkqA9 LEU 16 H 0.12 0.26 -0.44 -0.55 8.37 7.76 1lkqA9 LEU 16 HA 0.27 0.05 0.35 -0.75 4.35 4.27 1lkqA9 LEU 16 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 1lkqA9 LEU 16 HB3 0.06 -0.00 0.03 -0.04 1.64 1.69 1lkqA9 LEU 16 HG 0.09 0.07 -0.09 -0.04 1.64 1.67 1lkqA9 LEU 16 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1lkqA9 LEU 16 HD23 0.07 0.01 -0.07 -0.04 0.89 0.85 1lkqA9 GLU 17 H 0.04 0.46 -0.42 -0.55 8.60 8.14 1lkqA9 GLU 17 HA 0.01 -0.01 0.56 -0.75 4.29 4.09 1lkqA9 GLU 17 HB2 -0.06 0.17 0.30 -0.04 2.09 2.46 1lkqA9 GLU 17 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.91 1lkqA9 GLU 17 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.25 1lkqA9 GLU 17 HG3 -0.14 -0.08 -0.00 -0.04 2.34 2.08 1lkqA9 ASN 18 H 0.00 0.41 -0.49 -0.55 8.53 7.91 1lkqA9 ASN 18 HA -0.08 0.09 0.58 -0.75 4.76 4.59 1lkqA9 ASN 18 HB2 -0.12 0.06 0.22 -0.04 2.88 3.00 1lkqA9 ASN 18 HB3 -0.33 -0.03 0.09 -0.04 2.79 2.47 1lkqA9 ASN 18 HD21 -0.12 -0.01 0.04 -0.04 7.03 6.90 1lkqA9 ASN 18 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.63 1lkqA9 TYR 19 H 0.08 0.24 -0.54 -0.55 8.29 7.51 1lkqA9 TYR 19 HA 0.00 0.16 0.83 -0.75 4.56 4.79 1lkqA9 TYR 19 HB2 0.00 0.13 0.10 -0.04 3.06 3.25 1lkqA9 TYR 19 HB3 0.00 -0.06 0.07 -0.04 2.98 2.95 1lkqA9 TYR 19 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 1lkqA9 TYR 19 HE2 0.01 -0.05 -0.07 -0.04 6.85 6.70 1lkqA9 CYS 20 H 0.06 0.10 -0.22 -0.55 8.50 7.89 1lkqA9 CYS 20 HA 0.05 0.09 0.54 -0.75 4.58 4.51 1lkqA9 CYS 20 HB2 0.01 0.03 0.02 -0.04 2.97 2.98 1lkqA9 CYS 20 HB3 0.02 -0.09 0.15 -0.04 2.97 3.01 1lkqA9 ASN 21 H 0.02 0.08 0.05 -0.55 8.53 8.13 1lkqA9 ASN 21 HA 0.01 0.23 0.47 -0.75 4.76 4.72 1lkqA9 ASN 21 HB2 0.01 0.01 0.04 -0.04 2.88 2.90 1lkqA9 ASN 21 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1lkqA9 ASN 21 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1lkqA9 ASN 21 HD22 0.00 -0.00 0.02 -0.04 7.74 7.71