============================================================================= 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 7.096 -7.719 8.807 -99.200 -91.000 TYR 19 0.840 -4.219 -5.034 3.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA13 GLY 1 HA2 0.02 -0.08 0.11 -0.51 4.01 3.56 1lkqA13 GLY 1 HA3 0.02 -0.02 0.16 -0.51 4.01 3.66 1lkqA13 GLY 2 H 0.02 0.15 -0.00 -0.55 8.43 8.05 1lkqA13 GLY 2 HA2 0.01 0.06 0.36 -0.51 4.01 3.94 1lkqA13 GLY 2 HA3 0.01 0.05 0.37 -0.51 4.01 3.94 1lkqA13 GLY 3 H 0.02 0.09 -0.07 -0.55 8.43 7.93 1lkqA13 GLY 3 HA2 0.01 0.28 0.86 -0.51 4.01 4.65 1lkqA13 GLY 3 HA3 0.01 -0.14 0.32 -0.51 4.01 3.69 1lkqA13 GLU 4 H 0.01 -0.05 0.06 -0.55 8.60 8.08 1lkqA13 GLU 4 HA 0.03 0.29 0.81 -0.75 4.29 4.66 1lkqA13 GLU 4 HB2 0.01 0.09 0.07 -0.04 2.09 2.23 1lkqA13 GLU 4 HB3 0.01 -0.26 0.24 -0.04 1.99 1.93 1lkqA13 GLU 4 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1lkqA13 GLU 4 HG3 0.02 0.11 -0.19 -0.04 2.34 2.24 1lkqA13 GLN 5 H 0.00 -0.06 0.06 -0.55 8.47 7.93 1lkqA13 GLN 5 HA 0.05 0.32 0.86 -0.75 4.36 4.84 1lkqA13 GLN 5 HB2 -0.02 0.14 -0.08 -0.04 2.15 2.15 1lkqA13 GLN 5 HB3 -0.06 -0.13 0.14 -0.04 2.02 1.93 1lkqA13 GLN 5 HG2 -0.10 -0.03 -0.17 -0.04 2.40 2.07 1lkqA13 GLN 5 HG3 -0.07 0.07 -0.09 -0.04 2.39 2.27 1lkqA13 GLN 5 HE21 -0.51 0.01 -0.13 -0.04 6.97 6.30 1lkqA13 GLN 5 HE22 -0.83 0.04 -0.02 -0.04 7.69 6.84 1lkqA13 CYS 6 H -0.04 0.18 0.04 -0.55 8.50 8.14 1lkqA13 CYS 6 HA -0.00 0.20 0.72 -0.75 4.58 4.74 1lkqA13 CYS 6 HB2 -0.04 0.02 0.08 -0.04 2.97 2.99 1lkqA13 CYS 6 HB3 -0.02 0.06 0.17 -0.04 2.97 3.14 1lkqA13 CYS 7 H -0.00 -0.10 -0.19 -0.55 8.50 7.65 1lkqA13 CYS 7 HA -0.01 0.32 0.97 -0.75 4.58 5.11 1lkqA13 CYS 7 HB2 -0.01 0.02 0.01 -0.04 2.97 2.95 1lkqA13 CYS 7 HB3 -0.00 -0.23 0.20 -0.04 2.97 2.90 1lkqA13 THR 8 H 0.00 -0.05 0.14 -0.55 8.28 7.81 1lkqA13 THR 8 HA 0.00 0.15 0.44 -0.75 4.39 4.23 1lkqA13 THR 8 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 1lkqA13 THR 8 HG23 0.01 -0.05 -0.04 -0.04 1.22 1.10 1lkqA13 SER 9 H 0.00 -0.23 -0.52 -0.55 8.46 7.17 1lkqA13 SER 9 HA 0.01 0.27 0.78 -0.75 4.49 4.80 1lkqA13 SER 9 HB2 0.01 -0.04 -0.17 -0.04 3.95 3.71 1lkqA13 SER 9 HB3 0.01 0.04 -0.13 -0.04 3.93 3.81 1lkqA13 ILE 10 H 0.01 0.19 0.03 -0.55 8.25 7.92 1lkqA13 ILE 10 HA 0.00 0.18 0.88 -0.75 4.18 4.49 1lkqA13 ILE 10 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1lkqA13 ILE 10 HG12 0.00 0.16 -0.50 -0.04 1.49 1.11 1lkqA13 ILE 10 HG13 0.00 -0.07 -0.11 -0.04 1.21 0.98 1lkqA13 ILE 10 HG23 -0.00 0.01 0.01 -0.04 0.93 0.91 1lkqA13 ILE 10 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1lkqA13 CYS 11 H 0.01 0.14 0.06 -0.55 8.50 8.16 1lkqA13 CYS 11 HA 0.02 0.23 0.88 -0.75 4.58 4.95 1lkqA13 CYS 11 HB2 0.04 -0.01 0.14 -0.04 2.97 3.09 1lkqA13 CYS 11 HB3 0.05 0.04 0.12 -0.04 2.97 3.13 1lkqA13 SER 12 H 0.05 0.03 0.21 -0.55 8.46 8.21 1lkqA13 SER 12 HA 0.02 0.33 0.85 -0.75 4.49 4.93 1lkqA13 SER 12 HB2 -0.01 0.19 -0.05 -0.04 3.95 4.04 1lkqA13 SER 12 HB3 0.01 -0.06 0.08 -0.04 3.93 3.93 1lkqA13 LEU 13 H 0.04 0.27 0.15 -0.55 8.37 8.28 1lkqA13 LEU 13 HA 0.07 0.11 0.43 -0.75 4.35 4.21 1lkqA13 LEU 13 HB2 0.09 0.05 0.17 -0.04 1.64 1.91 1lkqA13 LEU 13 HB3 0.05 0.06 0.12 -0.04 1.64 1.83 1lkqA13 LEU 13 HG 0.07 0.07 0.02 -0.04 1.64 1.76 1lkqA13 LEU 13 HD13 0.01 0.02 0.08 -0.04 0.93 1.00 1lkqA13 LEU 13 HD23 0.14 -0.05 -0.19 -0.04 0.89 0.75 1lkqA13 TYR 14 H 0.20 -0.05 -0.88 -0.55 8.29 7.01 1lkqA13 TYR 14 HA 0.03 0.25 0.71 -0.75 4.56 4.79 1lkqA13 TYR 14 HB2 0.02 -0.09 0.07 -0.04 3.06 3.02 1lkqA13 TYR 14 HB3 0.02 0.09 -0.06 -0.04 2.98 3.00 1lkqA13 TYR 14 HD2 0.01 -0.02 -0.17 -0.04 7.15 6.94 1lkqA13 TYR 14 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1lkqA13 GLN 15 H 0.17 0.03 0.07 -0.55 8.47 8.19 1lkqA13 GLN 15 HA 0.13 0.17 0.44 -0.75 4.36 4.35 1lkqA13 GLN 15 HB2 0.09 -0.13 0.19 -0.04 2.15 2.26 1lkqA13 GLN 15 HB3 0.12 0.07 -0.01 -0.04 2.02 2.16 1lkqA13 GLN 15 HG2 0.08 0.06 0.03 -0.04 2.40 2.53 1lkqA13 GLN 15 HG3 0.11 0.09 0.05 -0.04 2.39 2.60 1lkqA13 GLN 15 HE21 0.15 0.01 -0.04 -0.04 6.97 7.04 1lkqA13 GLN 15 HE22 0.09 0.10 -0.04 -0.04 7.69 7.80 1lkqA13 LEU 16 H 0.09 0.14 -0.40 -0.55 8.37 7.66 1lkqA13 LEU 16 HA -0.04 0.12 0.45 -0.75 4.35 4.13 1lkqA13 LEU 16 HB2 0.04 -0.03 0.01 -0.04 1.64 1.62 1lkqA13 LEU 16 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1lkqA13 LEU 16 HG 0.01 0.06 -0.02 -0.04 1.64 1.66 1lkqA13 LEU 16 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1lkqA13 LEU 16 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.70 1lkqA13 GLU 17 H 0.07 0.13 -0.56 -0.55 8.60 7.70 1lkqA13 GLU 17 HA 0.04 0.04 0.51 -0.75 4.29 4.13 1lkqA13 GLU 17 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.10 1lkqA13 GLU 17 HB3 0.02 0.16 0.20 -0.04 1.99 2.33 1lkqA13 GLU 17 HG2 -0.21 -0.10 0.20 -0.04 2.34 2.19 1lkqA13 GLU 17 HG3 -0.10 0.31 -0.13 -0.04 2.34 2.38 1lkqA13 ASN 18 H 0.14 0.14 -0.88 -0.55 8.53 7.39 1lkqA13 ASN 18 HA -0.04 0.10 0.52 -0.75 4.76 4.59 1lkqA13 ASN 18 HB2 0.07 -0.02 0.14 -0.04 2.88 3.03 1lkqA13 ASN 18 HB3 -0.04 0.03 0.00 -0.04 2.79 2.73 1lkqA13 ASN 18 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 1lkqA13 ASN 18 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.62 1lkqA13 TYR 19 H 0.29 0.19 -0.54 -0.55 8.29 7.68 1lkqA13 TYR 19 HA -0.01 0.17 0.81 -0.75 4.56 4.77 1lkqA13 TYR 19 HB2 -0.00 0.09 0.07 -0.04 3.06 3.17 1lkqA13 TYR 19 HB3 -0.00 -0.05 0.08 -0.04 2.98 2.96 1lkqA13 TYR 19 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.08 1lkqA13 TYR 19 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1lkqA13 CYS 20 H 0.09 0.08 -0.25 -0.55 8.50 7.87 1lkqA13 CYS 20 HA 0.04 0.20 0.80 -0.75 4.58 4.86 1lkqA13 CYS 20 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 1lkqA13 CYS 20 HB3 0.02 -0.10 0.16 -0.04 2.97 3.01 1lkqA13 ASN 21 H 0.01 0.11 0.05 -0.55 8.53 8.15 1lkqA13 ASN 21 HA -0.01 0.19 0.36 -0.75 4.76 4.54 1lkqA13 ASN 21 HB2 -0.01 0.04 -0.43 -0.04 2.88 2.44 1lkqA13 ASN 21 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 1lkqA13 ASN 21 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.95 1lkqA13 ASN 21 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69