============================================================================= 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 9.136 1.263 6.862 -99.200 -91.000 TYR 19 0.840 -1.453 -0.649 4.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A9 GLY 1 HA2 -0.05 0.03 0.15 -0.51 4.01 3.62 2k91A9 GLY 1 HA3 -0.04 -0.06 0.18 -0.51 4.01 3.57 2k91A9 ILE 2 H -0.09 0.08 0.13 -0.55 8.25 7.82 2k91A9 ILE 2 HA -0.20 0.27 0.85 -0.75 4.18 4.34 2k91A9 ILE 2 HB -0.18 0.03 0.06 -0.04 1.89 1.77 2k91A9 ILE 2 HG12 -0.51 0.05 0.04 -0.04 1.49 1.03 2k91A9 ILE 2 HG13 -0.62 0.04 0.00 -0.04 1.21 0.60 2k91A9 ILE 2 HG23 -0.16 -0.01 -0.04 -0.04 0.93 0.68 2k91A9 ILE 2 HD13 -1.17 -0.01 -0.07 -0.04 0.88 -0.40 2k91A9 VAL 3 H -0.09 0.10 0.10 -0.55 8.24 7.79 2k91A9 VAL 3 HA -0.07 0.10 0.46 -0.75 4.13 3.86 2k91A9 VAL 3 HB -0.03 0.02 0.07 -0.04 2.12 2.14 2k91A9 VAL 3 HG13 -0.05 0.01 0.02 -0.04 0.97 0.92 2k91A9 VAL 3 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 2k91A9 GLU 4 H -0.07 0.07 -0.93 -0.55 8.60 7.13 2k91A9 GLU 4 HA -0.03 0.04 0.21 -0.75 4.29 3.76 2k91A9 GLU 4 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 2k91A9 GLU 4 HB3 -0.04 0.11 -0.09 -0.04 1.99 1.93 2k91A9 GLU 4 HG2 -0.05 -0.00 -0.21 -0.04 2.34 2.03 2k91A9 GLU 4 HG3 -0.02 -0.02 -0.35 -0.04 2.34 1.91 2k91A9 GLN 5 H -0.03 0.05 -0.89 -0.55 8.47 7.06 2k91A9 GLN 5 HA -0.01 0.17 0.90 -0.75 4.36 4.66 2k91A9 GLN 5 HB2 0.00 0.09 -0.08 -0.04 2.15 2.13 2k91A9 GLN 5 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 2k91A9 GLN 5 HG2 -0.02 0.03 -0.06 -0.04 2.40 2.31 2k91A9 GLN 5 HG3 -0.01 -0.09 0.08 -0.04 2.39 2.33 2k91A9 GLN 5 HE21 0.11 -0.03 -0.01 -0.04 6.97 7.00 2k91A9 GLN 5 HE22 0.09 -0.01 0.00 -0.04 7.69 7.73 2k91A9 CYS 6 H -0.00 0.07 0.00 -0.55 8.50 8.03 2k91A9 CYS 6 HA -0.00 0.08 0.15 -0.75 4.58 4.05 2k91A9 CYS 6 HB2 0.00 -0.08 0.05 -0.04 2.97 2.90 2k91A9 CYS 6 HB3 0.01 0.03 -0.03 -0.04 2.97 2.94 2k91A9 CYS 7 H -0.02 0.26 -0.49 -0.55 8.50 7.70 2k91A9 CYS 7 HA -0.01 0.01 0.46 -0.75 4.58 4.29 2k91A9 CYS 7 HB2 -0.02 0.19 -0.03 -0.04 2.97 3.07 2k91A9 CYS 7 HB3 -0.01 0.00 -0.15 -0.04 2.97 2.77 2k91A9 THR 8 H -0.01 0.14 -0.18 -0.55 8.28 7.68 2k91A9 THR 8 HA -0.01 0.04 0.68 -0.75 4.39 4.36 2k91A9 THR 8 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 2k91A9 THR 8 HG23 -0.01 -0.01 0.21 -0.04 1.22 1.37 2k91A9 SER 9 H -0.01 0.54 0.15 -0.55 8.46 8.60 2k91A9 SER 9 HA -0.00 0.16 0.84 -0.75 4.49 4.73 2k91A9 SER 9 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.98 2k91A9 SER 9 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2k91A9 ILE 10 H -0.00 0.04 0.09 -0.55 8.25 7.82 2k91A9 ILE 10 HA -0.01 0.26 0.72 -0.75 4.18 4.40 2k91A9 ILE 10 HB -0.01 -0.04 -0.03 -0.04 1.89 1.77 2k91A9 ILE 10 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.41 2k91A9 ILE 10 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 2k91A9 ILE 10 HG23 -0.01 0.02 0.08 -0.04 0.93 0.97 2k91A9 ILE 10 HD13 -0.01 0.05 -0.16 -0.04 0.88 0.73 2k91A9 CYS 11 H -0.03 0.27 0.17 -0.55 8.50 8.36 2k91A9 CYS 11 HA -0.05 0.09 0.52 -0.75 4.58 4.39 2k91A9 CYS 11 HB2 -0.04 -0.01 -0.05 -0.04 2.97 2.82 2k91A9 CYS 11 HB3 -0.01 0.11 -0.09 -0.04 2.97 2.94 2k91A9 SER 12 H -0.22 0.17 0.13 -0.55 8.46 8.00 2k91A9 SER 12 HA -0.28 0.16 0.65 -0.75 4.49 4.26 2k91A9 SER 12 HB2 -2.76 -0.17 0.07 -0.04 3.95 1.05 2k91A9 SER 12 HB3 -0.60 0.13 0.12 -0.04 3.93 3.54 2k91A9 LEU 13 H -0.18 0.26 0.23 -0.55 8.37 8.14 2k91A9 LEU 13 HA -0.10 0.11 0.35 -0.75 4.35 3.95 2k91A9 LEU 13 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 2k91A9 LEU 13 HB3 -0.04 0.08 0.16 -0.04 1.64 1.80 2k91A9 LEU 13 HG 0.03 -0.09 -0.02 -0.04 1.64 1.51 2k91A9 LEU 13 HD13 0.03 0.03 -0.03 -0.04 0.93 0.92 2k91A9 LEU 13 HD23 0.01 0.01 0.12 -0.04 0.89 0.98 2k91A9 TYR 14 H -0.42 0.03 -0.45 -0.55 8.29 6.90 2k91A9 TYR 14 HA -0.05 0.16 0.54 -0.75 4.56 4.45 2k91A9 TYR 14 HB2 -0.04 0.07 0.05 -0.04 3.06 3.10 2k91A9 TYR 14 HB3 -0.03 0.03 0.06 -0.04 2.98 3.00 2k91A9 TYR 14 HD2 -0.02 0.04 -0.19 -0.04 7.15 6.93 2k91A9 TYR 14 HE2 -0.01 0.04 0.00 -0.04 6.85 6.85 2k91A9 GLN 15 H -0.67 0.31 -0.24 -0.55 8.47 7.32 2k91A9 GLN 15 HA -0.02 0.12 0.51 -0.75 4.36 4.22 2k91A9 GLN 15 HB2 -0.05 0.03 0.12 -0.04 2.15 2.22 2k91A9 GLN 15 HB3 -0.40 -0.13 0.19 -0.04 2.02 1.64 2k91A9 GLN 15 HG2 -0.17 0.24 -0.02 -0.04 2.40 2.41 2k91A9 GLN 15 HG3 -0.04 0.03 -0.43 -0.04 2.39 1.91 2k91A9 GLN 15 HE21 -0.02 0.11 0.08 -0.04 6.97 7.09 2k91A9 GLN 15 HE22 -0.12 -0.01 0.11 -0.04 7.69 7.64 2k91A9 LEU 16 H -0.21 0.27 -0.42 -0.55 8.37 7.46 2k91A9 LEU 16 HA -0.56 0.07 0.43 -0.75 4.35 3.54 2k91A9 LEU 16 HB2 -0.09 0.19 0.13 -0.04 1.64 1.83 2k91A9 LEU 16 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.55 2k91A9 LEU 16 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 2k91A9 LEU 16 HD13 0.29 -0.00 -0.03 -0.04 0.93 1.14 2k91A9 LEU 16 HD23 -0.03 0.05 -0.28 -0.04 0.89 0.60 2k91A9 GLU 17 H -0.16 0.25 -0.39 -0.55 8.60 7.75 2k91A9 GLU 17 HA -0.10 0.04 0.31 -0.75 4.29 3.78 2k91A9 GLU 17 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 2k91A9 GLU 17 HB3 -0.04 0.27 0.15 -0.04 1.99 2.33 2k91A9 GLU 17 HG2 -0.05 0.03 -0.29 -0.04 2.34 1.99 2k91A9 GLU 17 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.24 2k91A9 ASN 18 H -0.44 0.24 -0.98 -0.55 8.53 6.80 2k91A9 ASN 18 HA -0.11 0.02 0.37 -0.75 4.76 4.28 2k91A9 ASN 18 HB2 -0.30 0.17 0.14 -0.04 2.88 2.84 2k91A9 ASN 18 HB3 -0.39 -0.00 -0.02 -0.04 2.79 2.33 2k91A9 ASN 18 HD21 0.01 0.01 0.25 -0.04 7.03 7.25 2k91A9 ASN 18 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 2k91A9 TYR 19 H -0.72 0.72 -0.37 -0.55 8.29 7.37 2k91A9 TYR 19 HA 0.00 0.11 0.80 -0.75 4.56 4.72 2k91A9 TYR 19 HB2 -0.00 0.03 0.10 -0.04 3.06 3.15 2k91A9 TYR 19 HB3 -0.00 -0.05 0.13 -0.04 2.98 3.01 2k91A9 TYR 19 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.96 2k91A9 TYR 19 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 2k91A9 CYS 20 H -0.02 0.46 -0.48 -0.55 8.50 7.91 2k91A9 CYS 20 HA 0.02 0.02 0.36 -0.75 4.58 4.23 2k91A9 CYS 20 HB2 -0.01 0.02 0.07 -0.04 2.97 3.01 2k91A9 CYS 20 HB3 0.00 -0.06 0.08 -0.04 2.97 2.95 2k91A9 ASN 21 H 0.06 -0.02 -0.78 -0.55 8.53 7.25 2k91A9 ASN 21 HA 0.02 0.18 0.52 -0.75 4.76 4.72 2k91A9 ASN 21 HB2 0.04 0.03 0.02 -0.04 2.88 2.93 2k91A9 ASN 21 HB3 0.03 -0.01 0.03 -0.04 2.79 2.80 2k91A9 ASN 21 HD21 0.03 0.06 -0.01 -0.04 7.03 7.06 2k91A9 ASN 21 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66