============================================================================= 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 7.513 -7.760 8.967 -99.200 -91.000 TYR 19 0.840 -3.876 -4.998 2.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkqA1 GLY 1 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.70 1lkqA1 GLY 1 HA3 -0.00 -0.03 0.10 -0.51 4.01 3.57 1lkqA1 GLY 2 H 0.00 0.27 0.07 -0.55 8.43 8.23 1lkqA1 GLY 2 HA2 0.00 0.02 0.27 -0.51 4.01 3.80 1lkqA1 GLY 2 HA3 0.00 0.14 0.81 -0.51 4.01 4.45 1lkqA1 GLY 3 H 0.00 0.18 0.05 -0.55 8.43 8.12 1lkqA1 GLY 3 HA2 0.01 0.12 0.61 -0.51 4.01 4.24 1lkqA1 GLY 3 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 1lkqA1 GLU 4 H 0.01 0.36 0.17 -0.55 8.60 8.60 1lkqA1 GLU 4 HA 0.00 0.17 0.72 -0.75 4.29 4.43 1lkqA1 GLU 4 HB2 0.01 0.03 0.04 -0.04 2.09 2.12 1lkqA1 GLU 4 HB3 0.00 -0.18 0.07 -0.04 1.99 1.84 1lkqA1 GLU 4 HG2 -0.00 -0.02 -0.43 -0.04 2.34 1.85 1lkqA1 GLU 4 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.31 1lkqA1 GLN 5 H 0.01 -0.05 0.16 -0.55 8.47 8.04 1lkqA1 GLN 5 HA 0.03 0.22 0.75 -0.75 4.36 4.61 1lkqA1 GLN 5 HB2 0.07 0.04 0.04 -0.04 2.15 2.26 1lkqA1 GLN 5 HB3 0.08 0.07 -0.28 -0.04 2.02 1.85 1lkqA1 GLN 5 HG2 0.21 0.08 -0.09 -0.04 2.40 2.55 1lkqA1 GLN 5 HG3 0.07 -0.14 -0.08 -0.04 2.39 2.20 1lkqA1 GLN 5 HE21 0.31 0.09 -0.11 -0.04 6.97 7.22 1lkqA1 GLN 5 HE22 0.12 -0.07 -0.09 -0.04 7.69 7.61 1lkqA1 CYS 6 H 0.02 0.00 0.11 -0.55 8.50 8.08 1lkqA1 CYS 6 HA 0.03 0.20 0.67 -0.75 4.58 4.73 1lkqA1 CYS 6 HB2 0.01 0.01 0.05 -0.04 2.97 3.01 1lkqA1 CYS 6 HB3 0.02 0.05 0.15 -0.04 2.97 3.15 1lkqA1 CYS 7 H 0.01 -0.04 -0.36 -0.55 8.50 7.56 1lkqA1 CYS 7 HA 0.00 0.26 0.80 -0.75 4.58 4.89 1lkqA1 CYS 7 HB2 -0.00 -0.02 0.01 -0.04 2.97 2.92 1lkqA1 CYS 7 HB3 0.00 -0.16 0.14 -0.04 2.97 2.91 1lkqA1 THR 8 H 0.01 0.04 0.04 -0.55 8.28 7.82 1lkqA1 THR 8 HA 0.01 0.11 0.41 -0.75 4.39 4.15 1lkqA1 THR 8 HB 0.01 0.04 0.04 -0.04 4.32 4.36 1lkqA1 THR 8 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1lkqA1 SER 9 H 0.01 -0.18 -0.55 -0.55 8.46 7.19 1lkqA1 SER 9 HA 0.01 0.20 0.68 -0.75 4.49 4.62 1lkqA1 SER 9 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.87 1lkqA1 SER 9 HB3 0.02 0.16 -0.01 -0.04 3.93 4.06 1lkqA1 ILE 10 H 0.02 0.16 0.04 -0.55 8.25 7.92 1lkqA1 ILE 10 HA 0.02 0.15 0.71 -0.75 4.18 4.31 1lkqA1 ILE 10 HB 0.02 -0.04 0.08 -0.04 1.89 1.90 1lkqA1 ILE 10 HG12 0.01 0.30 -0.74 -0.04 1.49 1.02 1lkqA1 ILE 10 HG13 0.01 -0.10 -0.19 -0.04 1.21 0.89 1lkqA1 ILE 10 HG23 0.01 -0.00 0.04 -0.04 0.93 0.94 1lkqA1 ILE 10 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1lkqA1 CYS 11 H 0.03 0.15 0.08 -0.55 8.50 8.22 1lkqA1 CYS 11 HA 0.04 0.20 0.85 -0.75 4.58 4.92 1lkqA1 CYS 11 HB2 0.07 -0.20 0.21 -0.04 2.97 3.00 1lkqA1 CYS 11 HB3 0.06 0.07 -0.01 -0.04 2.97 3.05 1lkqA1 SER 12 H 0.08 0.06 0.22 -0.55 8.46 8.28 1lkqA1 SER 12 HA 0.07 0.33 0.87 -0.75 4.49 5.00 1lkqA1 SER 12 HB2 0.08 0.20 -0.02 -0.04 3.95 4.16 1lkqA1 SER 12 HB3 0.14 -0.07 0.09 -0.04 3.93 4.05 1lkqA1 LEU 13 H 0.09 0.26 0.16 -0.55 8.37 8.33 1lkqA1 LEU 13 HA 0.02 0.11 0.35 -0.75 4.35 4.08 1lkqA1 LEU 13 HB2 -0.06 0.07 0.09 -0.04 1.64 1.69 1lkqA1 LEU 13 HB3 -0.00 0.06 0.14 -0.04 1.64 1.79 1lkqA1 LEU 13 HG -0.11 -0.06 -0.10 -0.04 1.64 1.32 1lkqA1 LEU 13 HD13 -0.19 0.03 -0.05 -0.04 0.93 0.67 1lkqA1 LEU 13 HD23 0.09 0.02 0.08 -0.04 0.89 1.03 1lkqA1 TYR 14 H 0.26 -0.02 -0.60 -0.55 8.29 7.37 1lkqA1 TYR 14 HA 0.01 0.16 0.44 -0.75 4.56 4.41 1lkqA1 TYR 14 HB2 0.01 -0.10 0.11 -0.04 3.06 3.04 1lkqA1 TYR 14 HB3 0.00 0.10 -0.02 -0.04 2.98 3.02 1lkqA1 TYR 14 HD2 0.00 -0.04 0.00 -0.04 7.15 7.08 1lkqA1 TYR 14 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1lkqA1 GLN 15 H 0.17 0.05 0.02 -0.55 8.47 8.17 1lkqA1 GLN 15 HA 0.05 0.10 0.37 -0.75 4.36 4.13 1lkqA1 GLN 15 HB2 0.10 -0.13 0.20 -0.04 2.15 2.27 1lkqA1 GLN 15 HB3 0.11 0.07 -0.01 -0.04 2.02 2.16 1lkqA1 GLN 15 HG2 0.03 0.08 0.06 -0.04 2.40 2.54 1lkqA1 GLN 15 HG3 0.06 -0.04 0.09 -0.04 2.39 2.46 1lkqA1 GLN 15 HE21 0.03 -0.03 0.08 -0.04 6.97 7.02 1lkqA1 GLN 15 HE22 0.03 0.13 0.09 -0.04 7.69 7.90 1lkqA1 LEU 16 H 0.10 0.25 -0.68 -0.55 8.37 7.50 1lkqA1 LEU 16 HA 0.27 0.07 0.45 -0.75 4.35 4.39 1lkqA1 LEU 16 HB2 0.04 0.09 0.07 -0.04 1.64 1.81 1lkqA1 LEU 16 HB3 0.06 -0.00 0.03 -0.04 1.64 1.68 1lkqA1 LEU 16 HG 0.08 0.04 -0.10 -0.04 1.64 1.62 1lkqA1 LEU 16 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 1lkqA1 LEU 16 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 1lkqA1 GLU 17 H 0.04 0.41 -0.23 -0.55 8.60 8.27 1lkqA1 GLU 17 HA 0.01 0.02 0.58 -0.75 4.29 4.14 1lkqA1 GLU 17 HB2 -0.07 0.07 0.32 -0.04 2.09 2.37 1lkqA1 GLU 17 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1lkqA1 GLU 17 HG2 -0.05 -0.03 0.06 -0.04 2.34 2.29 1lkqA1 GLU 17 HG3 -0.14 0.00 0.03 -0.04 2.34 2.19 1lkqA1 ASN 18 H 0.02 0.29 -0.45 -0.55 8.53 7.85 1lkqA1 ASN 18 HA -0.04 0.09 0.48 -0.75 4.76 4.54 1lkqA1 ASN 18 HB2 -0.13 0.14 0.13 -0.04 2.88 2.98 1lkqA1 ASN 18 HB3 -0.20 -0.01 0.09 -0.04 2.79 2.63 1lkqA1 ASN 18 HD21 -0.07 0.01 0.01 -0.04 7.03 6.94 1lkqA1 ASN 18 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1lkqA1 TYR 19 H 0.10 0.19 -0.68 -0.55 8.29 7.35 1lkqA1 TYR 19 HA 0.00 0.13 0.72 -0.75 4.56 4.66 1lkqA1 TYR 19 HB2 0.00 0.16 0.10 -0.04 3.06 3.29 1lkqA1 TYR 19 HB3 0.00 -0.06 0.04 -0.04 2.98 2.92 1lkqA1 TYR 19 HD2 0.01 0.03 0.06 -0.04 7.15 7.21 1lkqA1 TYR 19 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.71 1lkqA1 CYS 20 H 0.07 0.14 -0.29 -0.55 8.50 7.87 1lkqA1 CYS 20 HA 0.05 0.09 0.61 -0.75 4.58 4.59 1lkqA1 CYS 20 HB2 0.02 0.09 0.04 -0.04 2.97 3.08 1lkqA1 CYS 20 HB3 0.02 -0.12 0.16 -0.04 2.97 2.98 1lkqA1 ASN 21 H 0.02 0.06 0.05 -0.55 8.53 8.11 1lkqA1 ASN 21 HA 0.01 -0.00 0.20 -0.75 4.76 4.20 1lkqA1 ASN 21 HB2 0.00 0.32 0.17 -0.04 2.88 3.33 1lkqA1 ASN 21 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 1lkqA1 ASN 21 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1lkqA1 ASN 21 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.67