============================================================================= 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 10.052 1.650 5.912 -99.200 -91.000 TYR 19 0.840 -1.201 -0.497 4.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A17 GLY 1 HA2 -0.05 0.01 0.29 -0.51 4.01 3.76 2k91A17 GLY 1 HA3 -0.05 0.04 0.19 -0.51 4.01 3.68 2k91A17 ILE 2 H -0.11 0.21 0.10 -0.55 8.25 7.90 2k91A17 ILE 2 HA -0.19 0.06 0.36 -0.75 4.18 3.66 2k91A17 ILE 2 HB -0.23 0.03 0.13 -0.04 1.89 1.78 2k91A17 ILE 2 HG12 -0.95 -0.02 0.10 -0.04 1.49 0.58 2k91A17 ILE 2 HG13 -1.03 0.05 -0.00 -0.04 1.21 0.19 2k91A17 ILE 2 HG23 -0.21 -0.02 0.02 -0.04 0.93 0.68 2k91A17 ILE 2 HD13 -1.07 -0.00 -0.31 -0.04 0.88 -0.54 2k91A17 VAL 3 H -0.14 0.14 -0.67 -0.55 8.24 7.02 2k91A17 VAL 3 HA -0.12 0.09 0.75 -0.75 4.13 4.09 2k91A17 VAL 3 HB -0.05 -0.04 0.01 -0.04 2.12 2.00 2k91A17 VAL 3 HG13 -0.12 0.00 -0.13 -0.04 0.97 0.68 2k91A17 VAL 3 HG23 -0.06 0.04 -0.23 -0.04 0.95 0.66 2k91A17 GLU 4 H -0.08 0.94 -0.24 -0.55 8.60 8.67 2k91A17 GLU 4 HA -0.03 0.05 0.26 -0.75 4.29 3.82 2k91A17 GLU 4 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.01 2k91A17 GLU 4 HB3 -0.03 0.04 0.16 -0.04 1.99 2.11 2k91A17 GLU 4 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 2k91A17 GLU 4 HG3 -0.02 -0.07 -0.17 -0.04 2.34 2.04 2k91A17 GLN 5 H -0.03 -0.01 -0.85 -0.55 8.47 7.03 2k91A17 GLN 5 HA -0.01 0.21 0.86 -0.75 4.36 4.67 2k91A17 GLN 5 HB2 0.01 0.01 -0.05 -0.04 2.15 2.08 2k91A17 GLN 5 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2k91A17 GLN 5 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.29 2k91A17 GLN 5 HG3 0.00 -0.13 0.08 -0.04 2.39 2.30 2k91A17 GLN 5 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.94 2k91A17 GLN 5 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2k91A17 CYS 6 H -0.00 0.10 0.02 -0.55 8.50 8.07 2k91A17 CYS 6 HA 0.01 0.01 0.09 -0.75 4.58 3.94 2k91A17 CYS 6 HB2 0.01 0.01 0.04 -0.04 2.97 2.99 2k91A17 CYS 6 HB3 0.04 0.00 -0.02 -0.04 2.97 2.95 2k91A17 CYS 7 H -0.02 0.57 -0.45 -0.55 8.50 8.05 2k91A17 CYS 7 HA -0.01 0.05 0.39 -0.75 4.58 4.26 2k91A17 CYS 7 HB2 -0.03 0.19 -0.12 -0.04 2.97 2.98 2k91A17 CYS 7 HB3 -0.02 -0.01 -0.01 -0.04 2.97 2.89 2k91A17 THR 8 H -0.01 0.69 -0.77 -0.55 8.28 7.65 2k91A17 THR 8 HA -0.01 0.14 0.90 -0.75 4.39 4.67 2k91A17 THR 8 HB -0.00 -0.09 0.07 -0.04 4.32 4.26 2k91A17 THR 8 HG23 -0.01 -0.05 -0.07 -0.04 1.22 1.05 2k91A17 SER 9 H -0.00 0.15 0.06 -0.55 8.46 8.13 2k91A17 SER 9 HA -0.00 0.17 0.78 -0.75 4.49 4.69 2k91A17 SER 9 HB2 0.00 -0.01 0.15 -0.04 3.95 4.04 2k91A17 SER 9 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2k91A17 ILE 10 H 0.00 0.13 0.17 -0.55 8.25 8.01 2k91A17 ILE 10 HA -0.00 0.25 0.80 -0.75 4.18 4.47 2k91A17 ILE 10 HB -0.00 -0.06 -0.04 -0.04 1.89 1.75 2k91A17 ILE 10 HG12 0.00 -0.18 -0.45 -0.04 1.49 0.82 2k91A17 ILE 10 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.05 2k91A17 ILE 10 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.94 2k91A17 ILE 10 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.82 2k91A17 CYS 11 H -0.02 0.25 0.18 -0.55 8.50 8.37 2k91A17 CYS 11 HA -0.01 0.16 0.85 -0.75 4.58 4.83 2k91A17 CYS 11 HB2 0.01 0.04 -0.02 -0.04 2.97 2.96 2k91A17 CYS 11 HB3 0.00 0.08 -0.05 -0.04 2.97 2.96 2k91A17 SER 12 H -0.08 0.13 0.15 -0.55 8.46 8.12 2k91A17 SER 12 HA -0.29 0.21 0.75 -0.75 4.49 4.40 2k91A17 SER 12 HB2 -1.26 -0.19 0.05 -0.04 3.95 2.50 2k91A17 SER 12 HB3 -0.25 0.12 0.10 -0.04 3.93 3.86 2k91A17 LEU 13 H -0.57 0.21 0.20 -0.55 8.37 7.67 2k91A17 LEU 13 HA -0.18 0.17 0.47 -0.75 4.35 4.05 2k91A17 LEU 13 HB2 -0.13 0.09 0.13 -0.04 1.64 1.69 2k91A17 LEU 13 HB3 -0.20 -0.04 0.17 -0.04 1.64 1.52 2k91A17 LEU 13 HG -0.08 0.01 0.03 -0.04 1.64 1.57 2k91A17 LEU 13 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 2k91A17 LEU 13 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.55 2k91A17 TYR 14 H -1.23 0.10 -0.02 -0.55 8.29 6.59 2k91A17 TYR 14 HA -0.05 0.13 0.43 -0.75 4.56 4.32 2k91A17 TYR 14 HB2 -0.04 0.07 -0.04 -0.04 3.06 3.01 2k91A17 TYR 14 HB3 -0.03 0.07 0.10 -0.04 2.98 3.07 2k91A17 TYR 14 HD2 -0.02 0.06 0.00 -0.04 7.15 7.15 2k91A17 TYR 14 HE2 -0.01 0.06 0.04 -0.04 6.85 6.90 2k91A17 GLN 15 H -0.28 0.01 -0.52 -0.55 8.47 7.14 2k91A17 GLN 15 HA -0.03 0.13 0.48 -0.75 4.36 4.19 2k91A17 GLN 15 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2k91A17 GLN 15 HB3 0.01 -0.10 0.09 -0.04 2.02 1.98 2k91A17 GLN 15 HG2 -0.10 0.16 0.14 -0.04 2.40 2.55 2k91A17 GLN 15 HG3 -0.06 0.09 -0.45 -0.04 2.39 1.93 2k91A17 GLN 15 HE21 0.19 0.04 -0.02 -0.04 6.97 7.14 2k91A17 GLN 15 HE22 0.10 0.02 0.03 -0.04 7.69 7.80 2k91A17 LEU 16 H -0.21 0.24 -0.45 -0.55 8.37 7.40 2k91A17 LEU 16 HA -0.68 0.04 0.41 -0.75 4.35 3.37 2k91A17 LEU 16 HB2 -0.14 0.23 0.25 -0.04 1.64 1.94 2k91A17 LEU 16 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.45 2k91A17 LEU 16 HG -0.02 -0.02 -0.02 -0.04 1.64 1.53 2k91A17 LEU 16 HD13 0.21 -0.01 -0.01 -0.04 0.93 1.08 2k91A17 LEU 16 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2k91A17 GLU 17 H -0.18 0.31 -0.37 -0.55 8.60 7.81 2k91A17 GLU 17 HA -0.12 0.03 0.32 -0.75 4.29 3.77 2k91A17 GLU 17 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.08 2k91A17 GLU 17 HB3 -0.06 0.30 0.14 -0.04 1.99 2.32 2k91A17 GLU 17 HG2 -0.05 0.02 -0.22 -0.04 2.34 2.05 2k91A17 GLU 17 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 2k91A17 ASN 18 H -0.43 0.33 -0.94 -0.55 8.53 6.94 2k91A17 ASN 18 HA -0.09 0.00 0.39 -0.75 4.76 4.32 2k91A17 ASN 18 HB2 -0.26 0.24 0.19 -0.04 2.88 3.00 2k91A17 ASN 18 HB3 -0.15 -0.02 -0.01 -0.04 2.79 2.58 2k91A17 ASN 18 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.05 2k91A17 ASN 18 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 2k91A17 TYR 19 H -0.66 0.74 -0.33 -0.55 8.29 7.49 2k91A17 TYR 19 HA 0.00 0.11 0.82 -0.75 4.56 4.73 2k91A17 TYR 19 HB2 -0.00 0.04 0.06 -0.04 3.06 3.11 2k91A17 TYR 19 HB3 -0.00 -0.06 0.12 -0.04 2.98 3.00 2k91A17 TYR 19 HD2 -0.01 0.04 -0.26 -0.04 7.15 6.88 2k91A17 TYR 19 HE2 -0.01 -0.05 -0.03 -0.04 6.85 6.72 2k91A17 CYS 20 H -0.02 0.49 -0.39 -0.55 8.50 8.03 2k91A17 CYS 20 HA 0.02 0.01 0.34 -0.75 4.58 4.19 2k91A17 CYS 20 HB2 -0.01 0.02 0.06 -0.04 2.97 3.01 2k91A17 CYS 20 HB3 0.00 -0.06 0.07 -0.04 2.97 2.93 2k91A17 ASN 21 H 0.06 -0.03 -0.81 -0.55 8.53 7.20 2k91A17 ASN 21 HA 0.02 0.11 0.34 -0.75 4.76 4.48 2k91A17 ASN 21 HB2 0.05 0.03 0.02 -0.04 2.88 2.94 2k91A17 ASN 21 HB3 0.03 -0.01 0.04 -0.04 2.79 2.80 2k91A17 ASN 21 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2k91A17 ASN 21 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68