============================================================================= 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 7.348 -7.324 9.116 -99.200 -91.000 TYR 19 0.840 -3.844 -4.830 2.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA11 GLY 1 HA2 0.00 -0.04 0.23 -0.51 4.01 3.70 1lkqA11 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.61 1lkqA11 GLY 2 H 0.00 0.17 0.04 -0.55 8.43 8.09 1lkqA11 GLY 2 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1lkqA11 GLY 2 HA3 0.00 0.06 0.60 -0.51 4.01 4.16 1lkqA11 GLY 3 H 0.01 0.27 0.19 -0.55 8.43 8.35 1lkqA11 GLY 3 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 1lkqA11 GLY 3 HA3 0.01 0.13 0.58 -0.51 4.01 4.23 1lkqA11 GLU 4 H 0.02 0.27 0.16 -0.55 8.60 8.50 1lkqA11 GLU 4 HA 0.02 0.06 0.44 -0.75 4.29 4.06 1lkqA11 GLU 4 HB2 0.01 -0.26 0.13 -0.04 2.09 1.93 1lkqA11 GLU 4 HB3 0.01 0.37 0.15 -0.04 1.99 2.48 1lkqA11 GLU 4 HG2 0.01 0.01 0.01 -0.04 2.34 2.34 1lkqA11 GLU 4 HG3 0.01 -0.13 -0.09 -0.04 2.34 2.10 1lkqA11 GLN 5 H 0.04 0.11 0.20 -0.55 8.47 8.28 1lkqA11 GLN 5 HA 0.04 0.26 0.95 -0.75 4.36 4.85 1lkqA11 GLN 5 HB2 0.09 0.03 -0.06 -0.04 2.15 2.17 1lkqA11 GLN 5 HB3 0.14 0.04 -0.02 -0.04 2.02 2.14 1lkqA11 GLN 5 HG2 0.06 0.02 0.02 -0.04 2.40 2.46 1lkqA11 GLN 5 HG3 0.05 -0.04 0.19 -0.04 2.39 2.55 1lkqA11 GLN 5 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1lkqA11 GLN 5 HE22 0.01 0.02 0.01 -0.04 7.69 7.70 1lkqA11 CYS 6 H 0.04 -0.08 0.15 -0.55 8.50 8.05 1lkqA11 CYS 6 HA 0.04 0.15 0.60 -0.75 4.58 4.61 1lkqA11 CYS 6 HB2 0.03 -0.02 -0.05 -0.04 2.97 2.88 1lkqA11 CYS 6 HB3 0.03 0.14 -0.04 -0.04 2.97 3.05 1lkqA11 CYS 7 H 0.02 -0.14 -0.03 -0.55 8.50 7.80 1lkqA11 CYS 7 HA 0.01 0.20 0.55 -0.75 4.58 4.58 1lkqA11 CYS 7 HB2 0.01 -0.09 0.12 -0.04 2.97 2.97 1lkqA11 CYS 7 HB3 0.01 -0.02 0.03 -0.04 2.97 2.95 1lkqA11 THR 8 H 0.01 -0.06 -0.10 -0.55 8.28 7.58 1lkqA11 THR 8 HA 0.01 0.18 0.59 -0.75 4.39 4.42 1lkqA11 THR 8 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 1lkqA11 THR 8 HG23 0.01 -0.06 -0.09 -0.04 1.22 1.04 1lkqA11 SER 9 H 0.02 -0.18 -0.42 -0.55 8.46 7.33 1lkqA11 SER 9 HA 0.01 0.20 0.66 -0.75 4.49 4.61 1lkqA11 SER 9 HB2 0.02 0.02 0.01 -0.04 3.95 3.95 1lkqA11 SER 9 HB3 0.02 0.15 0.02 -0.04 3.93 4.08 1lkqA11 ILE 10 H 0.02 -0.06 0.19 -0.55 8.25 7.85 1lkqA11 ILE 10 HA 0.02 0.30 0.89 -0.75 4.18 4.64 1lkqA11 ILE 10 HB 0.02 -0.06 0.08 -0.04 1.89 1.88 1lkqA11 ILE 10 HG12 0.01 0.11 -0.12 -0.04 1.49 1.46 1lkqA11 ILE 10 HG13 0.01 -0.08 -0.37 -0.04 1.21 0.73 1lkqA11 ILE 10 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1lkqA11 ILE 10 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1lkqA11 CYS 11 H 0.03 -0.16 0.18 -0.55 8.50 7.99 1lkqA11 CYS 11 HA 0.04 -0.01 0.38 -0.75 4.58 4.23 1lkqA11 CYS 11 HB2 0.06 0.21 -0.07 -0.04 2.97 3.14 1lkqA11 CYS 11 HB3 0.08 -0.12 0.14 -0.04 2.97 3.02 1lkqA11 SER 12 H 0.08 0.07 0.25 -0.55 8.46 8.31 1lkqA11 SER 12 HA 0.06 0.32 0.68 -0.75 4.49 4.80 1lkqA11 SER 12 HB2 0.05 0.21 -0.05 -0.04 3.95 4.12 1lkqA11 SER 12 HB3 0.10 -0.10 0.03 -0.04 3.93 3.91 1lkqA11 LEU 13 H 0.10 0.26 0.17 -0.55 8.37 8.36 1lkqA11 LEU 13 HA 0.04 0.12 0.37 -0.75 4.35 4.12 1lkqA11 LEU 13 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 1lkqA11 LEU 13 HB3 0.07 -0.01 0.12 -0.04 1.64 1.77 1lkqA11 LEU 13 HG -0.13 -0.00 -0.16 -0.04 1.64 1.31 1lkqA11 LEU 13 HD13 -0.02 0.00 0.07 -0.04 0.93 0.95 1lkqA11 LEU 13 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.81 1lkqA11 TYR 14 H 0.29 -0.03 -0.64 -0.55 8.29 7.37 1lkqA11 TYR 14 HA 0.01 0.17 0.49 -0.75 4.56 4.47 1lkqA11 TYR 14 HB2 0.00 -0.10 0.10 -0.04 3.06 3.02 1lkqA11 TYR 14 HB3 -0.00 0.09 -0.04 -0.04 2.98 2.99 1lkqA11 TYR 14 HD2 0.00 -0.05 -0.02 -0.04 7.15 7.04 1lkqA11 TYR 14 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1lkqA11 GLN 15 H 0.17 0.03 0.04 -0.55 8.47 8.16 1lkqA11 GLN 15 HA 0.02 0.11 0.37 -0.75 4.36 4.11 1lkqA11 GLN 15 HB2 0.10 0.02 0.10 -0.04 2.15 2.33 1lkqA11 GLN 15 HB3 0.05 0.08 0.09 -0.04 2.02 2.20 1lkqA11 GLN 15 HG2 0.06 0.02 0.10 -0.04 2.40 2.54 1lkqA11 GLN 15 HG3 0.07 -0.20 0.19 -0.04 2.39 2.41 1lkqA11 GLN 15 HE21 -0.00 0.03 0.04 -0.04 6.97 6.99 1lkqA11 GLN 15 HE22 0.00 0.04 0.04 -0.04 7.69 7.73 1lkqA11 LEU 16 H 0.10 0.31 -0.59 -0.55 8.37 7.65 1lkqA11 LEU 16 HA 0.28 0.08 0.46 -0.75 4.35 4.41 1lkqA11 LEU 16 HB2 0.05 0.07 0.06 -0.04 1.64 1.77 1lkqA11 LEU 16 HB3 0.07 -0.00 0.01 -0.04 1.64 1.67 1lkqA11 LEU 16 HG 0.09 0.12 -0.05 -0.04 1.64 1.76 1lkqA11 LEU 16 HD13 0.04 -0.03 -0.22 -0.04 0.93 0.69 1lkqA11 LEU 16 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 1lkqA11 GLU 17 H 0.03 0.38 -0.18 -0.55 8.60 8.28 1lkqA11 GLU 17 HA 0.02 0.03 0.57 -0.75 4.29 4.16 1lkqA11 GLU 17 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.07 1lkqA11 GLU 17 HB3 -0.07 -0.00 0.16 -0.04 1.99 2.04 1lkqA11 GLU 17 HG2 -0.11 0.05 0.49 -0.04 2.34 2.73 1lkqA11 GLU 17 HG3 -0.05 0.08 -0.10 -0.04 2.34 2.23 1lkqA11 ASN 18 H 0.02 0.25 -0.58 -0.55 8.53 7.67 1lkqA11 ASN 18 HA -0.04 0.11 0.52 -0.75 4.76 4.60 1lkqA11 ASN 18 HB2 -0.08 0.01 0.11 -0.04 2.88 2.88 1lkqA11 ASN 18 HB3 -0.18 -0.02 0.07 -0.04 2.79 2.62 1lkqA11 ASN 18 HD21 -0.06 0.00 0.02 -0.04 7.03 6.96 1lkqA11 ASN 18 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 1lkqA11 TYR 19 H 0.11 0.20 -0.62 -0.55 8.29 7.42 1lkqA11 TYR 19 HA 0.00 0.10 0.67 -0.75 4.56 4.58 1lkqA11 TYR 19 HB2 0.00 0.19 0.12 -0.04 3.06 3.34 1lkqA11 TYR 19 HB3 0.00 -0.06 -0.01 -0.04 2.98 2.86 1lkqA11 TYR 19 HD2 0.01 0.05 0.09 -0.04 7.15 7.25 1lkqA11 TYR 19 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.70 1lkqA11 CYS 20 H 0.08 0.10 -0.23 -0.55 8.50 7.91 1lkqA11 CYS 20 HA 0.06 0.16 0.76 -0.75 4.58 4.81 1lkqA11 CYS 20 HB2 0.02 0.07 0.04 -0.04 2.97 3.06 1lkqA11 CYS 20 HB3 0.03 -0.10 0.14 -0.04 2.97 3.00 1lkqA11 ASN 21 H 0.02 0.05 0.04 -0.55 8.53 8.10 1lkqA11 ASN 21 HA 0.00 0.11 0.21 -0.75 4.76 4.32 1lkqA11 ASN 21 HB2 0.01 0.35 -0.25 -0.04 2.88 2.94 1lkqA11 ASN 21 HB3 0.01 -0.05 -0.10 -0.04 2.79 2.60 1lkqA11 ASN 21 HD21 -0.00 0.11 0.09 -0.04 7.03 7.18 1lkqA11 ASN 21 HD22 -0.00 -0.06 0.03 -0.04 7.74 7.67