============================================================================= 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 7.199 -7.738 8.677 -99.200 -91.000 TYR 19 0.840 -3.628 -5.341 2.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA19 GLY 1 HA2 0.01 -0.12 0.14 -0.51 4.01 3.53 1lkqA19 GLY 1 HA3 0.01 0.03 0.16 -0.51 4.01 3.69 1lkqA19 GLY 2 H 0.00 0.27 -0.04 -0.55 8.43 8.12 1lkqA19 GLY 2 HA2 0.01 0.19 0.82 -0.51 4.01 4.51 1lkqA19 GLY 2 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1lkqA19 GLY 3 H 0.01 0.04 -0.19 -0.55 8.43 7.74 1lkqA19 GLY 3 HA2 0.02 -0.03 0.29 -0.51 4.01 3.77 1lkqA19 GLY 3 HA3 0.00 0.28 0.93 -0.51 4.01 4.71 1lkqA19 GLU 4 H 0.02 0.08 0.01 -0.55 8.60 8.16 1lkqA19 GLU 4 HA -0.00 0.31 0.83 -0.75 4.29 4.68 1lkqA19 GLU 4 HB2 0.01 -0.24 0.13 -0.04 2.09 1.95 1lkqA19 GLU 4 HB3 0.01 0.21 -0.00 -0.04 1.99 2.16 1lkqA19 GLU 4 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1lkqA19 GLU 4 HG3 0.02 -0.02 0.16 -0.04 2.34 2.46 1lkqA19 GLN 5 H 0.03 0.14 0.12 -0.55 8.47 8.21 1lkqA19 GLN 5 HA 0.05 0.04 0.41 -0.75 4.36 4.11 1lkqA19 GLN 5 HB2 0.11 -0.01 -0.46 -0.04 2.15 1.75 1lkqA19 GLN 5 HB3 0.16 0.10 0.19 -0.04 2.02 2.43 1lkqA19 GLN 5 HG2 0.15 0.02 -0.02 -0.04 2.40 2.52 1lkqA19 GLN 5 HG3 0.08 -0.06 0.08 -0.04 2.39 2.44 1lkqA19 GLN 5 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1lkqA19 GLN 5 HE22 0.08 0.03 -0.03 -0.04 7.69 7.74 1lkqA19 CYS 6 H 0.03 0.54 -0.74 -0.55 8.50 7.79 1lkqA19 CYS 6 HA 0.04 0.13 0.55 -0.75 4.58 4.55 1lkqA19 CYS 6 HB2 0.02 0.06 -0.04 -0.04 2.97 2.97 1lkqA19 CYS 6 HB3 0.02 0.07 0.02 -0.04 2.97 3.04 1lkqA19 CYS 7 H 0.02 -0.18 -0.46 -0.55 8.50 7.33 1lkqA19 CYS 7 HA 0.01 0.28 0.77 -0.75 4.58 4.89 1lkqA19 CYS 7 HB2 0.00 -0.03 0.00 -0.04 2.97 2.91 1lkqA19 CYS 7 HB3 0.01 -0.16 0.11 -0.04 2.97 2.89 1lkqA19 THR 8 H 0.01 -0.08 0.03 -0.55 8.28 7.70 1lkqA19 THR 8 HA 0.01 0.10 0.40 -0.75 4.39 4.15 1lkqA19 THR 8 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 1lkqA19 THR 8 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 1lkqA19 SER 9 H 0.02 -0.11 -0.30 -0.55 8.46 7.51 1lkqA19 SER 9 HA 0.01 0.16 0.54 -0.75 4.49 4.44 1lkqA19 SER 9 HB2 0.02 -0.02 0.07 -0.04 3.95 3.97 1lkqA19 SER 9 HB3 0.02 0.07 0.02 -0.04 3.93 4.01 1lkqA19 ILE 10 H 0.01 -0.05 0.16 -0.55 8.25 7.82 1lkqA19 ILE 10 HA 0.01 0.32 0.86 -0.75 4.18 4.62 1lkqA19 ILE 10 HB 0.01 -0.05 0.07 -0.04 1.89 1.87 1lkqA19 ILE 10 HG12 0.01 -0.13 -0.16 -0.04 1.49 1.17 1lkqA19 ILE 10 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.13 1lkqA19 ILE 10 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 1lkqA19 ILE 10 HD13 0.01 0.06 -0.11 -0.04 0.88 0.80 1lkqA19 CYS 11 H 0.02 -0.16 0.13 -0.55 8.50 7.94 1lkqA19 CYS 11 HA 0.03 -0.03 0.34 -0.75 4.58 4.17 1lkqA19 CYS 11 HB2 0.08 -0.20 0.18 -0.04 2.97 2.99 1lkqA19 CYS 11 HB3 0.06 0.05 0.01 -0.04 2.97 3.04 1lkqA19 SER 12 H 0.08 0.06 0.25 -0.55 8.46 8.31 1lkqA19 SER 12 HA 0.05 0.31 0.59 -0.75 4.49 4.68 1lkqA19 SER 12 HB2 0.01 0.25 -0.01 -0.04 3.95 4.16 1lkqA19 SER 12 HB3 0.03 -0.11 -0.03 -0.04 3.93 3.78 1lkqA19 LEU 13 H 0.10 0.26 0.17 -0.55 8.37 8.35 1lkqA19 LEU 13 HA 0.08 0.12 0.37 -0.75 4.35 4.17 1lkqA19 LEU 13 HB2 0.10 0.02 0.17 -0.04 1.64 1.90 1lkqA19 LEU 13 HB3 0.15 0.03 -0.02 -0.04 1.64 1.77 1lkqA19 LEU 13 HG 0.04 0.00 0.11 -0.04 1.64 1.75 1lkqA19 LEU 13 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1lkqA19 LEU 13 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1lkqA19 TYR 14 H 0.33 -0.01 -0.64 -0.55 8.29 7.42 1lkqA19 TYR 14 HA 0.01 0.16 0.48 -0.75 4.56 4.46 1lkqA19 TYR 14 HB2 0.01 -0.08 0.09 -0.04 3.06 3.03 1lkqA19 TYR 14 HB3 0.00 0.09 -0.04 -0.04 2.98 2.99 1lkqA19 TYR 14 HD2 0.00 -0.07 -0.06 -0.04 7.15 6.99 1lkqA19 TYR 14 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 1lkqA19 GLN 15 H 0.17 0.04 0.03 -0.55 8.47 8.16 1lkqA19 GLN 15 HA 0.03 0.09 0.35 -0.75 4.36 4.07 1lkqA19 GLN 15 HB2 0.11 -0.14 0.22 -0.04 2.15 2.30 1lkqA19 GLN 15 HB3 0.14 0.10 -0.01 -0.04 2.02 2.21 1lkqA19 GLN 15 HG2 0.03 0.08 0.07 -0.04 2.40 2.54 1lkqA19 GLN 15 HG3 0.06 -0.07 0.11 -0.04 2.39 2.46 1lkqA19 GLN 15 HE21 0.09 0.04 -0.05 -0.04 6.97 7.02 1lkqA19 GLN 15 HE22 0.06 0.10 -0.02 -0.04 7.69 7.78 1lkqA19 LEU 16 H 0.14 0.26 -0.69 -0.55 8.37 7.53 1lkqA19 LEU 16 HA 0.34 0.08 0.45 -0.75 4.35 4.47 1lkqA19 LEU 16 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 1lkqA19 LEU 16 HB3 0.07 -0.01 0.03 -0.04 1.64 1.69 1lkqA19 LEU 16 HG 0.11 0.02 -0.08 -0.04 1.64 1.65 1lkqA19 LEU 16 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1lkqA19 LEU 16 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1lkqA19 GLU 17 H 0.06 0.34 -0.11 -0.55 8.60 8.34 1lkqA19 GLU 17 HA 0.01 0.02 0.59 -0.75 4.29 4.16 1lkqA19 GLU 17 HB2 -0.09 -0.03 0.16 -0.04 2.09 2.08 1lkqA19 GLU 17 HB3 -0.15 0.00 0.29 -0.04 1.99 2.10 1lkqA19 GLU 17 HG2 -0.13 0.02 -0.16 -0.04 2.34 2.03 1lkqA19 GLU 17 HG3 -0.07 -0.04 0.14 -0.04 2.34 2.32 1lkqA19 ASN 18 H 0.02 0.36 -0.49 -0.55 8.53 7.88 1lkqA19 ASN 18 HA -0.07 0.07 0.49 -0.75 4.76 4.49 1lkqA19 ASN 18 HB2 -0.15 0.11 0.12 -0.04 2.88 2.92 1lkqA19 ASN 18 HB3 -0.20 -0.03 0.10 -0.04 2.79 2.61 1lkqA19 ASN 18 HD21 -0.05 0.07 0.02 -0.04 7.03 7.03 1lkqA19 ASN 18 HD22 -0.00 -0.06 -0.06 -0.04 7.74 7.58 1lkqA19 TYR 19 H 0.11 0.20 -0.69 -0.55 8.29 7.37 1lkqA19 TYR 19 HA -0.00 0.10 0.70 -0.75 4.56 4.61 1lkqA19 TYR 19 HB2 -0.00 0.19 0.12 -0.04 3.06 3.33 1lkqA19 TYR 19 HB3 -0.00 -0.07 0.04 -0.04 2.98 2.91 1lkqA19 TYR 19 HD2 0.00 0.02 0.13 -0.04 7.15 7.26 1lkqA19 TYR 19 HE2 0.01 -0.09 -0.10 -0.04 6.85 6.63 1lkqA19 CYS 20 H 0.07 0.11 -0.22 -0.55 8.50 7.91 1lkqA19 CYS 20 HA 0.05 0.10 0.56 -0.75 4.58 4.53 1lkqA19 CYS 20 HB2 0.00 0.02 -0.00 -0.04 2.97 2.95 1lkqA19 CYS 20 HB3 0.02 -0.07 0.13 -0.04 2.97 3.01 1lkqA19 ASN 21 H 0.01 0.08 0.05 -0.55 8.53 8.13 1lkqA19 ASN 21 HA -0.01 0.06 0.14 -0.75 4.76 4.20 1lkqA19 ASN 21 HB2 0.00 0.19 -0.66 -0.04 2.88 2.38 1lkqA19 ASN 21 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.67 1lkqA19 ASN 21 HD21 -0.02 0.66 0.18 -0.04 7.03 7.80 1lkqA19 ASN 21 HD22 -0.02 -0.14 0.03 -0.04 7.74 7.57