============================================================================= 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 7.070 -7.452 9.754 -99.200 -91.000 TYR 19 0.840 -3.431 -5.097 2.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA16 GLY 1 HA2 0.03 -0.10 0.08 -0.51 4.01 3.51 1lkqA16 GLY 1 HA3 0.00 0.03 0.15 -0.51 4.01 3.69 1lkqA16 GLY 2 H 0.02 0.22 -0.02 -0.55 8.43 8.09 1lkqA16 GLY 2 HA2 0.03 0.24 0.85 -0.51 4.01 4.62 1lkqA16 GLY 2 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 1lkqA16 GLY 3 H 0.04 0.28 -0.48 -0.55 8.43 7.72 1lkqA16 GLY 3 HA2 0.02 0.17 0.55 -0.51 4.01 4.24 1lkqA16 GLY 3 HA3 0.02 -0.09 0.27 -0.51 4.01 3.70 1lkqA16 GLU 4 H 0.02 0.06 0.08 -0.55 8.60 8.22 1lkqA16 GLU 4 HA 0.02 0.30 0.74 -0.75 4.29 4.59 1lkqA16 GLU 4 HB2 0.01 -0.25 0.17 -0.04 2.09 1.98 1lkqA16 GLU 4 HB3 0.00 0.10 -0.00 -0.04 1.99 2.05 1lkqA16 GLU 4 HG2 0.01 0.12 -0.10 -0.04 2.34 2.32 1lkqA16 GLU 4 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1lkqA16 GLN 5 H 0.03 0.06 0.10 -0.55 8.47 8.11 1lkqA16 GLN 5 HA 0.04 0.00 0.34 -0.75 4.36 3.99 1lkqA16 GLN 5 HB2 0.08 -0.04 -0.42 -0.04 2.15 1.74 1lkqA16 GLN 5 HB3 0.13 0.28 0.26 -0.04 2.02 2.65 1lkqA16 GLN 5 HG2 0.10 -0.03 0.04 -0.04 2.40 2.47 1lkqA16 GLN 5 HG3 0.05 -0.08 0.11 -0.04 2.39 2.43 1lkqA16 GLN 5 HE21 0.03 0.08 -0.04 -0.04 6.97 7.00 1lkqA16 GLN 5 HE22 0.05 -0.10 -0.13 -0.04 7.69 7.47 1lkqA16 CYS 6 H 0.02 0.07 -0.86 -0.55 8.50 7.18 1lkqA16 CYS 6 HA 0.02 0.07 0.67 -0.75 4.58 4.59 1lkqA16 CYS 6 HB2 -0.03 0.09 -0.04 -0.04 2.97 2.95 1lkqA16 CYS 6 HB3 -0.01 0.02 0.12 -0.04 2.97 3.06 1lkqA16 CYS 7 H 0.01 -0.16 -0.14 -0.55 8.50 7.67 1lkqA16 CYS 7 HA -0.00 0.30 0.85 -0.75 4.58 4.97 1lkqA16 CYS 7 HB2 -0.00 0.02 -0.13 -0.04 2.97 2.82 1lkqA16 CYS 7 HB3 0.00 -0.13 0.03 -0.04 2.97 2.84 1lkqA16 THR 8 H 0.01 -0.22 0.02 -0.55 8.28 7.54 1lkqA16 THR 8 HA 0.00 0.16 0.55 -0.75 4.39 4.35 1lkqA16 THR 8 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1lkqA16 THR 8 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 1lkqA16 SER 9 H 0.01 -0.05 -0.02 -0.55 8.46 7.86 1lkqA16 SER 9 HA 0.01 0.15 0.40 -0.75 4.49 4.29 1lkqA16 SER 9 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 1lkqA16 SER 9 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1lkqA16 ILE 10 H 0.01 0.11 -0.05 -0.55 8.25 7.77 1lkqA16 ILE 10 HA 0.01 0.12 0.55 -0.75 4.18 4.11 1lkqA16 ILE 10 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1lkqA16 ILE 10 HG12 0.01 0.38 -0.14 -0.04 1.49 1.69 1lkqA16 ILE 10 HG13 0.00 -0.15 -0.51 -0.04 1.21 0.52 1lkqA16 ILE 10 HG23 0.01 0.05 -0.03 -0.04 0.93 0.92 1lkqA16 ILE 10 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1lkqA16 CYS 11 H 0.02 0.10 -0.01 -0.55 8.50 8.07 1lkqA16 CYS 11 HA 0.04 0.01 0.36 -0.75 4.58 4.24 1lkqA16 CYS 11 HB2 0.05 0.06 -0.01 -0.04 2.97 3.02 1lkqA16 CYS 11 HB3 0.08 -0.15 0.18 -0.04 2.97 3.05 1lkqA16 SER 12 H 0.08 -0.01 0.24 -0.55 8.46 8.23 1lkqA16 SER 12 HA 0.06 0.36 0.90 -0.75 4.49 5.05 1lkqA16 SER 12 HB2 0.04 0.09 0.03 -0.04 3.95 4.08 1lkqA16 SER 12 HB3 0.17 -0.29 0.12 -0.04 3.93 3.88 1lkqA16 LEU 13 H 0.13 0.26 0.17 -0.55 8.37 8.38 1lkqA16 LEU 13 HA 0.06 0.13 0.39 -0.75 4.35 4.17 1lkqA16 LEU 13 HB2 0.06 0.04 0.01 -0.04 1.64 1.71 1lkqA16 LEU 13 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 1lkqA16 LEU 13 HG 0.06 -0.06 0.11 -0.04 1.64 1.71 1lkqA16 LEU 13 HD13 0.11 0.01 0.08 -0.04 0.93 1.08 1lkqA16 LEU 13 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 1lkqA16 TYR 14 H 0.32 -0.05 -0.59 -0.55 8.29 7.42 1lkqA16 TYR 14 HA 0.02 0.20 0.51 -0.75 4.56 4.54 1lkqA16 TYR 14 HB2 0.02 -0.11 0.12 -0.04 3.06 3.04 1lkqA16 TYR 14 HB3 0.01 0.10 -0.05 -0.04 2.98 3.00 1lkqA16 TYR 14 HD2 0.01 -0.06 -0.02 -0.04 7.15 7.03 1lkqA16 TYR 14 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 1lkqA16 GLN 15 H 0.19 -0.01 0.01 -0.55 8.47 8.12 1lkqA16 GLN 15 HA 0.11 0.14 0.41 -0.75 4.36 4.26 1lkqA16 GLN 15 HB2 0.12 -0.16 0.23 -0.04 2.15 2.30 1lkqA16 GLN 15 HB3 0.18 0.12 0.03 -0.04 2.02 2.31 1lkqA16 GLN 15 HG2 0.08 0.07 0.06 -0.04 2.40 2.57 1lkqA16 GLN 15 HG3 0.08 -0.09 0.12 -0.04 2.39 2.46 1lkqA16 GLN 15 HE21 0.04 0.03 0.03 -0.04 6.97 7.03 1lkqA16 GLN 15 HE22 0.05 0.02 0.03 -0.04 7.69 7.76 1lkqA16 LEU 16 H 0.13 0.34 -0.31 -0.55 8.37 7.98 1lkqA16 LEU 16 HA 0.20 0.10 0.41 -0.75 4.35 4.30 1lkqA16 LEU 16 HB2 0.05 0.01 0.02 -0.04 1.64 1.69 1lkqA16 LEU 16 HB3 0.03 0.01 0.01 -0.04 1.64 1.66 1lkqA16 LEU 16 HG 0.07 0.11 -0.02 -0.04 1.64 1.76 1lkqA16 LEU 16 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1lkqA16 LEU 16 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1lkqA16 GLU 17 H 0.07 0.18 -0.60 -0.55 8.60 7.69 1lkqA16 GLU 17 HA 0.03 0.03 0.55 -0.75 4.29 4.14 1lkqA16 GLU 17 HB2 -0.09 0.07 0.27 -0.04 2.09 2.31 1lkqA16 GLU 17 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 1lkqA16 GLU 17 HG2 -0.03 0.02 0.10 -0.04 2.34 2.39 1lkqA16 GLU 17 HG3 -0.14 -0.09 0.07 -0.04 2.34 2.13 1lkqA16 ASN 18 H 0.08 0.23 -0.55 -0.55 8.53 7.75 1lkqA16 ASN 18 HA -0.05 0.08 0.48 -0.75 4.76 4.52 1lkqA16 ASN 18 HB2 -0.01 -0.05 0.16 -0.04 2.88 2.93 1lkqA16 ASN 18 HB3 -0.25 0.04 0.03 -0.04 2.79 2.56 1lkqA16 ASN 18 HD21 -0.16 0.08 0.19 -0.04 7.03 7.10 1lkqA16 ASN 18 HD22 -0.08 -0.06 0.06 -0.04 7.74 7.62 1lkqA16 TYR 19 H 0.18 0.18 -0.63 -0.55 8.29 7.47 1lkqA16 TYR 19 HA 0.00 0.13 0.74 -0.75 4.56 4.67 1lkqA16 TYR 19 HB2 0.00 0.14 0.10 -0.04 3.06 3.26 1lkqA16 TYR 19 HB3 0.00 -0.07 0.05 -0.04 2.98 2.92 1lkqA16 TYR 19 HD2 0.01 0.07 0.08 -0.04 7.15 7.27 1lkqA16 TYR 19 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 1lkqA16 CYS 20 H 0.08 0.09 -0.25 -0.55 8.50 7.87 1lkqA16 CYS 20 HA 0.05 0.03 0.47 -0.75 4.58 4.37 1lkqA16 CYS 20 HB2 0.01 0.17 0.04 -0.04 2.97 3.15 1lkqA16 CYS 20 HB3 0.02 -0.14 0.16 -0.04 2.97 2.97 1lkqA16 ASN 21 H 0.01 0.01 0.05 -0.55 8.53 8.05 1lkqA16 ASN 21 HA 0.00 0.08 0.14 -0.75 4.76 4.23 1lkqA16 ASN 21 HB2 -0.00 0.02 0.06 -0.04 2.88 2.91 1lkqA16 ASN 21 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 1lkqA16 ASN 21 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1lkqA16 ASN 21 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69