============================================================================= 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 7.288 -9.776 8.592 -99.200 -91.000 TYR 19 0.840 -3.018 -4.959 2.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA12 GLY 1 HA2 0.00 -0.04 0.27 -0.51 4.01 3.73 1lkqA12 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1lkqA12 GLY 2 H 0.01 0.28 0.09 -0.55 8.43 8.26 1lkqA12 GLY 2 HA2 0.01 0.16 0.75 -0.51 4.01 4.41 1lkqA12 GLY 2 HA3 0.01 -0.01 0.26 -0.51 4.01 3.77 1lkqA12 GLY 3 H 0.01 0.10 0.16 -0.55 8.43 8.16 1lkqA12 GLY 3 HA2 0.01 0.19 0.66 -0.51 4.01 4.37 1lkqA12 GLY 3 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1lkqA12 GLU 4 H 0.02 0.07 0.08 -0.55 8.60 8.22 1lkqA12 GLU 4 HA 0.03 0.22 0.94 -0.75 4.29 4.72 1lkqA12 GLU 4 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1lkqA12 GLU 4 HB3 0.01 -0.21 0.03 -0.04 1.99 1.79 1lkqA12 GLU 4 HG2 0.02 0.08 -0.04 -0.04 2.34 2.35 1lkqA12 GLU 4 HG3 0.01 -0.03 -0.27 -0.04 2.34 2.01 1lkqA12 GLN 5 H 0.04 0.10 0.15 -0.55 8.47 8.22 1lkqA12 GLN 5 HA 0.03 0.26 0.89 -0.75 4.36 4.79 1lkqA12 GLN 5 HB2 0.07 0.09 -0.14 -0.04 2.15 2.13 1lkqA12 GLN 5 HB3 0.09 0.01 -0.03 -0.04 2.02 2.05 1lkqA12 GLN 5 HG2 0.09 0.05 -0.04 -0.04 2.40 2.46 1lkqA12 GLN 5 HG3 0.06 -0.06 -0.02 -0.04 2.39 2.33 1lkqA12 GLN 5 HE21 0.04 -0.02 0.01 -0.04 6.97 6.95 1lkqA12 GLN 5 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 1lkqA12 CYS 6 H 0.02 -0.01 0.12 -0.55 8.50 8.09 1lkqA12 CYS 6 HA 0.00 0.21 0.67 -0.75 4.58 4.71 1lkqA12 CYS 6 HB2 -0.02 0.05 0.02 -0.04 2.97 2.97 1lkqA12 CYS 6 HB3 -0.02 0.02 0.13 -0.04 2.97 3.05 1lkqA12 CYS 7 H 0.01 -0.09 -0.16 -0.55 8.50 7.71 1lkqA12 CYS 7 HA 0.00 0.25 0.75 -0.75 4.58 4.83 1lkqA12 CYS 7 HB2 0.01 -0.07 0.04 -0.04 2.97 2.90 1lkqA12 CYS 7 HB3 0.01 -0.02 -0.02 -0.04 2.97 2.90 1lkqA12 THR 8 H 0.01 -0.16 -0.14 -0.55 8.28 7.44 1lkqA12 THR 8 HA 0.00 0.24 0.84 -0.75 4.39 4.72 1lkqA12 THR 8 HB 0.01 -0.03 -0.04 -0.04 4.32 4.21 1lkqA12 THR 8 HG23 0.01 -0.05 -0.08 -0.04 1.22 1.05 1lkqA12 SER 9 H 0.01 -0.15 -0.18 -0.55 8.46 7.58 1lkqA12 SER 9 HA 0.00 0.24 0.74 -0.75 4.49 4.71 1lkqA12 SER 9 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 1lkqA12 SER 9 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 1lkqA12 ILE 10 H 0.01 0.18 0.10 -0.55 8.25 7.98 1lkqA12 ILE 10 HA -0.00 0.16 0.86 -0.75 4.18 4.44 1lkqA12 ILE 10 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 1lkqA12 ILE 10 HG12 -0.00 0.16 -0.29 -0.04 1.49 1.32 1lkqA12 ILE 10 HG13 0.00 -0.17 -0.48 -0.04 1.21 0.53 1lkqA12 ILE 10 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 1lkqA12 ILE 10 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 1lkqA12 CYS 11 H -0.01 0.14 0.11 -0.55 8.50 8.19 1lkqA12 CYS 11 HA 0.02 0.18 0.77 -0.75 4.58 4.80 1lkqA12 CYS 11 HB2 -0.03 0.03 0.00 -0.04 2.97 2.93 1lkqA12 CYS 11 HB3 0.01 -0.08 0.11 -0.04 2.97 2.97 1lkqA12 SER 12 H 0.02 0.10 0.24 -0.55 8.46 8.27 1lkqA12 SER 12 HA 0.01 0.32 0.83 -0.75 4.49 4.90 1lkqA12 SER 12 HB2 0.02 0.23 -0.05 -0.04 3.95 4.10 1lkqA12 SER 12 HB3 0.06 -0.11 0.09 -0.04 3.93 3.93 1lkqA12 LEU 13 H 0.06 0.29 0.17 -0.55 8.37 8.34 1lkqA12 LEU 13 HA 0.01 0.12 0.39 -0.75 4.35 4.12 1lkqA12 LEU 13 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1lkqA12 LEU 13 HB3 0.04 0.04 0.13 -0.04 1.64 1.82 1lkqA12 LEU 13 HG 0.30 0.03 -0.38 -0.04 1.64 1.56 1lkqA12 LEU 13 HD13 0.10 0.03 -0.01 -0.04 0.93 1.01 1lkqA12 LEU 13 HD23 0.10 -0.02 0.06 -0.04 0.89 0.99 1lkqA12 TYR 14 H 0.21 -0.07 -0.65 -0.55 8.29 7.23 1lkqA12 TYR 14 HA 0.01 0.26 0.74 -0.75 4.56 4.82 1lkqA12 TYR 14 HB2 0.01 -0.08 0.09 -0.04 3.06 3.03 1lkqA12 TYR 14 HB3 0.01 0.09 -0.06 -0.04 2.98 2.98 1lkqA12 TYR 14 HD2 0.01 -0.06 -0.12 -0.04 7.15 6.94 1lkqA12 TYR 14 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1lkqA12 GLN 15 H 0.15 -0.01 0.03 -0.55 8.47 8.09 1lkqA12 GLN 15 HA 0.11 0.19 0.52 -0.75 4.36 4.44 1lkqA12 GLN 15 HB2 0.07 -0.20 0.23 -0.04 2.15 2.21 1lkqA12 GLN 15 HB3 0.10 0.08 0.04 -0.04 2.02 2.20 1lkqA12 GLN 15 HG2 0.08 0.08 0.06 -0.04 2.40 2.57 1lkqA12 GLN 15 HG3 0.10 -0.02 0.01 -0.04 2.39 2.44 1lkqA12 GLN 15 HE21 0.05 0.03 0.03 -0.04 6.97 7.04 1lkqA12 GLN 15 HE22 0.03 0.06 0.04 -0.04 7.69 7.79 1lkqA12 LEU 16 H 0.03 0.51 -0.03 -0.55 8.37 8.35 1lkqA12 LEU 16 HA -0.25 0.16 0.56 -0.75 4.35 4.07 1lkqA12 LEU 16 HB2 -0.39 0.01 0.04 -0.04 1.64 1.26 1lkqA12 LEU 16 HB3 -0.12 0.00 0.06 -0.04 1.64 1.54 1lkqA12 LEU 16 HG -0.04 -0.06 -0.07 -0.04 1.64 1.42 1lkqA12 LEU 16 HD13 -0.14 0.01 -0.31 -0.04 0.93 0.45 1lkqA12 LEU 16 HD23 -0.07 -0.03 -0.18 -0.04 0.89 0.57 1lkqA12 GLU 17 H 0.02 -0.02 -0.83 -0.55 8.60 7.23 1lkqA12 GLU 17 HA -0.00 0.02 0.42 -0.75 4.29 3.98 1lkqA12 GLU 17 HB2 -0.08 0.09 0.25 -0.04 2.09 2.31 1lkqA12 GLU 17 HB3 -0.11 0.01 0.26 -0.04 1.99 2.11 1lkqA12 GLU 17 HG2 -0.06 -0.08 0.06 -0.04 2.34 2.22 1lkqA12 GLU 17 HG3 -0.17 -0.04 0.03 -0.04 2.34 2.12 1lkqA12 ASN 18 H 0.12 0.15 -0.78 -0.55 8.53 7.48 1lkqA12 ASN 18 HA 0.03 0.04 0.33 -0.75 4.76 4.40 1lkqA12 ASN 18 HB2 0.09 -0.02 0.13 -0.04 2.88 3.04 1lkqA12 ASN 18 HB3 0.11 0.06 -0.02 -0.04 2.79 2.90 1lkqA12 ASN 18 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1lkqA12 ASN 18 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1lkqA12 TYR 19 H 0.40 0.30 -0.86 -0.55 8.29 7.57 1lkqA12 TYR 19 HA -0.01 0.03 0.48 -0.75 4.56 4.32 1lkqA12 TYR 19 HB2 -0.01 0.17 0.13 -0.04 3.06 3.30 1lkqA12 TYR 19 HB3 -0.01 -0.08 0.01 -0.04 2.98 2.87 1lkqA12 TYR 19 HD2 -0.00 -0.03 -0.01 -0.04 7.15 7.06 1lkqA12 TYR 19 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1lkqA12 CYS 20 H 0.11 0.26 -0.19 -0.55 8.50 8.13 1lkqA12 CYS 20 HA 0.04 0.07 0.52 -0.75 4.58 4.45 1lkqA12 CYS 20 HB2 0.01 0.04 0.04 -0.04 2.97 3.01 1lkqA12 CYS 20 HB3 0.01 -0.08 0.15 -0.04 2.97 3.01 1lkqA12 ASN 21 H 0.01 0.10 0.05 -0.55 8.53 8.14 1lkqA12 ASN 21 HA -0.01 0.30 0.66 -0.75 4.76 4.97 1lkqA12 ASN 21 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.85 1lkqA12 ASN 21 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.80 1lkqA12 ASN 21 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1lkqA12 ASN 21 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68