============================================================================= 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 9.252 1.701 6.789 -99.200 -91.000 TYR 19 0.840 -1.096 -0.175 4.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A14 GLY 1 HA2 -0.07 -0.15 0.22 -0.51 4.01 3.50 2k91A14 GLY 1 HA3 -0.04 0.05 0.21 -0.51 4.01 3.72 2k91A14 ILE 2 H -0.12 0.29 0.11 -0.55 8.25 7.97 2k91A14 ILE 2 HA -0.25 0.09 0.38 -0.75 4.18 3.65 2k91A14 ILE 2 HB -0.26 0.06 0.14 -0.04 1.89 1.79 2k91A14 ILE 2 HG12 -1.08 0.02 -0.04 -0.04 1.49 0.35 2k91A14 ILE 2 HG13 -1.47 -0.05 0.08 -0.04 1.21 -0.27 2k91A14 ILE 2 HG23 -0.21 0.02 0.01 -0.04 0.93 0.71 2k91A14 ILE 2 HD13 -0.40 0.01 0.03 -0.04 0.88 0.48 2k91A14 VAL 3 H -0.13 0.08 -0.40 -0.55 8.24 7.24 2k91A14 VAL 3 HA -0.06 0.15 0.78 -0.75 4.13 4.25 2k91A14 VAL 3 HB -0.01 -0.00 0.01 -0.04 2.12 2.07 2k91A14 VAL 3 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.75 2k91A14 VAL 3 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 2k91A14 GLU 4 H -0.07 0.23 -0.41 -0.55 8.60 7.80 2k91A14 GLU 4 HA -0.02 0.02 0.30 -0.75 4.29 3.83 2k91A14 GLU 4 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.10 2k91A14 GLU 4 HB3 -0.04 -0.05 0.17 -0.04 1.99 2.04 2k91A14 GLU 4 HG2 -0.04 0.14 0.06 -0.04 2.34 2.46 2k91A14 GLU 4 HG3 -0.03 -0.26 -0.11 -0.04 2.34 1.89 2k91A14 GLN 5 H -0.02 0.02 -0.94 -0.55 8.47 6.98 2k91A14 GLN 5 HA -0.00 0.17 0.84 -0.75 4.36 4.62 2k91A14 GLN 5 HB2 0.01 0.01 -0.18 -0.04 2.15 1.96 2k91A14 GLN 5 HB3 0.00 0.04 -0.07 -0.04 2.02 1.96 2k91A14 GLN 5 HG2 -0.01 0.02 -0.11 -0.04 2.40 2.27 2k91A14 GLN 5 HG3 0.02 -0.12 0.02 -0.04 2.39 2.27 2k91A14 GLN 5 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 2k91A14 GLN 5 HE22 0.00 0.01 -0.07 -0.04 7.69 7.60 2k91A14 CYS 6 H 0.03 0.08 0.00 -0.55 8.50 8.07 2k91A14 CYS 6 HA 0.02 -0.08 0.23 -0.75 4.58 3.99 2k91A14 CYS 6 HB2 0.09 -0.00 0.07 -0.04 2.97 3.08 2k91A14 CYS 6 HB3 0.06 0.01 0.05 -0.04 2.97 3.04 2k91A14 CYS 7 H 0.01 0.43 -0.55 -0.55 8.50 7.84 2k91A14 CYS 7 HA 0.01 0.05 0.52 -0.75 4.58 4.40 2k91A14 CYS 7 HB2 -0.01 0.19 -0.07 -0.04 2.97 3.04 2k91A14 CYS 7 HB3 -0.00 -0.00 -0.11 -0.04 2.97 2.81 2k91A14 THR 8 H -0.00 0.11 -0.14 -0.55 8.28 7.70 2k91A14 THR 8 HA -0.00 -0.01 0.45 -0.75 4.39 4.07 2k91A14 THR 8 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 2k91A14 THR 8 HG23 -0.00 -0.03 0.19 -0.04 1.22 1.34 2k91A14 SER 9 H 0.00 0.52 0.02 -0.55 8.46 8.45 2k91A14 SER 9 HA -0.00 0.17 0.82 -0.75 4.49 4.73 2k91A14 SER 9 HB2 -0.00 -0.09 0.07 -0.04 3.95 3.88 2k91A14 SER 9 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2k91A14 ILE 10 H -0.00 0.10 0.08 -0.55 8.25 7.88 2k91A14 ILE 10 HA -0.01 0.26 0.93 -0.75 4.18 4.60 2k91A14 ILE 10 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 2k91A14 ILE 10 HG12 -0.00 -0.09 0.02 -0.04 1.49 1.38 2k91A14 ILE 10 HG13 -0.00 -0.02 0.00 -0.04 1.21 1.15 2k91A14 ILE 10 HG23 -0.01 0.02 0.03 -0.04 0.93 0.93 2k91A14 ILE 10 HD13 -0.00 0.08 -0.25 -0.04 0.88 0.68 2k91A14 CYS 11 H -0.02 0.18 0.09 -0.55 8.50 8.20 2k91A14 CYS 11 HA -0.04 0.23 0.82 -0.75 4.58 4.84 2k91A14 CYS 11 HB2 -0.04 -0.10 0.13 -0.04 2.97 2.91 2k91A14 CYS 11 HB3 0.01 -0.00 -0.13 -0.04 2.97 2.80 2k91A14 SER 12 H -0.20 0.15 0.13 -0.55 8.46 8.00 2k91A14 SER 12 HA -0.35 0.22 0.77 -0.75 4.49 4.37 2k91A14 SER 12 HB2 -2.61 -0.23 0.11 -0.04 3.95 1.18 2k91A14 SER 12 HB3 -0.66 0.15 0.11 -0.04 3.93 3.49 2k91A14 LEU 13 H -0.25 0.29 0.20 -0.55 8.37 8.07 2k91A14 LEU 13 HA -0.18 0.11 0.37 -0.75 4.35 3.90 2k91A14 LEU 13 HB2 -0.06 0.06 0.11 -0.04 1.64 1.71 2k91A14 LEU 13 HB3 -0.07 0.07 0.16 -0.04 1.64 1.76 2k91A14 LEU 13 HG 0.03 0.03 -0.35 -0.04 1.64 1.31 2k91A14 LEU 13 HD13 0.02 0.03 -0.00 -0.04 0.93 0.93 2k91A14 LEU 13 HD23 0.06 -0.05 0.10 -0.04 0.89 0.95 2k91A14 TYR 14 H -0.74 0.02 -0.42 -0.55 8.29 6.60 2k91A14 TYR 14 HA -0.07 0.19 0.63 -0.75 4.56 4.56 2k91A14 TYR 14 HB2 -0.04 0.07 0.02 -0.04 3.06 3.07 2k91A14 TYR 14 HB3 -0.03 0.05 0.05 -0.04 2.98 3.01 2k91A14 TYR 14 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.04 2k91A14 TYR 14 HE2 -0.01 0.06 0.03 -0.04 6.85 6.88 2k91A14 GLN 15 H -0.71 0.09 -0.17 -0.55 8.47 7.13 2k91A14 GLN 15 HA -0.00 0.13 0.51 -0.75 4.36 4.25 2k91A14 GLN 15 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 2k91A14 GLN 15 HB3 -0.28 -0.10 0.18 -0.04 2.02 1.78 2k91A14 GLN 15 HG2 -0.23 0.24 0.11 -0.04 2.40 2.48 2k91A14 GLN 15 HG3 -0.07 0.06 -0.37 -0.04 2.39 1.97 2k91A14 GLN 15 HE21 -0.02 0.08 0.06 -0.04 6.97 7.05 2k91A14 GLN 15 HE22 -0.09 0.01 0.10 -0.04 7.69 7.67 2k91A14 LEU 16 H -0.34 0.30 -0.36 -0.55 8.37 7.42 2k91A14 LEU 16 HA -1.85 0.12 0.50 -0.75 4.35 2.37 2k91A14 LEU 16 HB2 -0.37 -0.00 0.04 -0.04 1.64 1.27 2k91A14 LEU 16 HB3 -0.29 0.04 0.05 -0.04 1.64 1.39 2k91A14 LEU 16 HG -0.26 0.19 -0.13 -0.04 1.64 1.40 2k91A14 LEU 16 HD13 -0.21 -0.02 -0.26 -0.04 0.93 0.41 2k91A14 LEU 16 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.74 2k91A14 GLU 17 H -0.25 0.23 -0.41 -0.55 8.60 7.62 2k91A14 GLU 17 HA -0.14 0.04 0.36 -0.75 4.29 3.80 2k91A14 GLU 17 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 2k91A14 GLU 17 HB3 -0.06 0.04 0.19 -0.04 1.99 2.12 2k91A14 GLU 17 HG2 0.01 0.01 0.13 -0.04 2.34 2.45 2k91A14 GLU 17 HG3 -0.07 -0.10 -0.06 -0.04 2.34 2.07 2k91A14 ASN 18 H -0.24 0.22 -0.94 -0.55 8.53 7.02 2k91A14 ASN 18 HA 0.01 0.03 0.38 -0.75 4.76 4.43 2k91A14 ASN 18 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 2k91A14 ASN 18 HB3 0.14 0.03 -0.00 -0.04 2.79 2.93 2k91A14 ASN 18 HD21 0.05 -0.03 0.04 -0.04 7.03 7.06 2k91A14 ASN 18 HD22 0.10 0.02 0.03 -0.04 7.74 7.85 2k91A14 TYR 19 H -0.21 0.72 -0.56 -0.55 8.29 7.69 2k91A14 TYR 19 HA -0.00 0.05 0.54 -0.75 4.56 4.40 2k91A14 TYR 19 HB2 -0.01 0.03 0.02 -0.04 3.06 3.07 2k91A14 TYR 19 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.98 2k91A14 TYR 19 HD2 -0.01 -0.05 -0.24 -0.04 7.15 6.81 2k91A14 TYR 19 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.75 2k91A14 CYS 20 H 0.06 0.40 -0.38 -0.55 8.50 8.03 2k91A14 CYS 20 HA 0.05 0.07 0.48 -0.75 4.58 4.43 2k91A14 CYS 20 HB2 0.02 -0.00 0.01 -0.04 2.97 2.96 2k91A14 CYS 20 HB3 0.02 -0.06 0.12 -0.04 2.97 3.01 2k91A14 ASN 21 H 0.07 0.17 -0.60 -0.55 8.53 7.63 2k91A14 ASN 21 HA 0.03 0.16 0.52 -0.75 4.76 4.71 2k91A14 ASN 21 HB2 0.05 0.17 0.08 -0.04 2.88 3.14 2k91A14 ASN 21 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 2k91A14 ASN 21 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 2k91A14 ASN 21 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72