============================================================================= 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 9.869 1.386 5.586 -99.200 -91.000 TYR 19 0.840 -1.358 -0.673 4.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A18 GLY 1 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 2k91A18 GLY 1 HA3 -0.05 0.01 0.19 -0.51 4.01 3.65 2k91A18 ILE 2 H -0.11 0.15 0.12 -0.55 8.25 7.86 2k91A18 ILE 2 HA -0.21 0.21 0.71 -0.75 4.18 4.14 2k91A18 ILE 2 HB -0.28 0.05 0.07 -0.04 1.89 1.69 2k91A18 ILE 2 HG12 -1.29 0.04 0.00 -0.04 1.49 0.21 2k91A18 ILE 2 HG13 -1.06 -0.06 -0.11 -0.04 1.21 -0.06 2k91A18 ILE 2 HG23 -0.21 -0.02 0.04 -0.04 0.93 0.70 2k91A18 ILE 2 HD13 -0.59 0.01 0.06 -0.04 0.88 0.33 2k91A18 VAL 3 H -0.10 0.13 -0.02 -0.55 8.24 7.70 2k91A18 VAL 3 HA -0.04 0.14 0.78 -0.75 4.13 4.25 2k91A18 VAL 3 HB -0.01 -0.04 0.09 -0.04 2.12 2.11 2k91A18 VAL 3 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.77 2k91A18 VAL 3 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 2k91A18 GLU 4 H -0.06 0.19 -0.59 -0.55 8.60 7.60 2k91A18 GLU 4 HA -0.02 0.07 0.23 -0.75 4.29 3.82 2k91A18 GLU 4 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.02 2k91A18 GLU 4 HB3 -0.03 0.19 0.02 -0.04 1.99 2.13 2k91A18 GLU 4 HG2 -0.04 0.29 -0.10 -0.04 2.34 2.45 2k91A18 GLU 4 HG3 -0.02 -0.25 -0.22 -0.04 2.34 1.81 2k91A18 GLN 5 H -0.01 -0.04 -0.91 -0.55 8.47 6.95 2k91A18 GLN 5 HA -0.00 0.25 0.81 -0.75 4.36 4.66 2k91A18 GLN 5 HB2 0.01 -0.01 -0.14 -0.04 2.15 1.97 2k91A18 GLN 5 HB3 0.00 0.08 -0.08 -0.04 2.02 1.98 2k91A18 GLN 5 HG2 -0.00 0.05 -0.12 -0.04 2.40 2.29 2k91A18 GLN 5 HG3 0.01 -0.15 0.02 -0.04 2.39 2.22 2k91A18 GLN 5 HE21 0.06 -0.04 0.02 -0.04 6.97 6.96 2k91A18 GLN 5 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2k91A18 CYS 6 H 0.01 0.10 0.01 -0.55 8.50 8.07 2k91A18 CYS 6 HA 0.00 0.02 0.18 -0.75 4.58 4.03 2k91A18 CYS 6 HB2 0.03 -0.01 0.09 -0.04 2.97 3.05 2k91A18 CYS 6 HB3 0.03 0.03 0.04 -0.04 2.97 3.03 2k91A18 CYS 7 H -0.00 0.34 -0.35 -0.55 8.50 7.94 2k91A18 CYS 7 HA 0.00 0.01 0.40 -0.75 4.58 4.24 2k91A18 CYS 7 HB2 -0.01 0.26 -0.04 -0.04 2.97 3.14 2k91A18 CYS 7 HB3 -0.01 0.01 -0.12 -0.04 2.97 2.81 2k91A18 THR 8 H -0.00 0.43 -0.30 -0.55 8.28 7.86 2k91A18 THR 8 HA -0.00 0.12 0.86 -0.75 4.39 4.61 2k91A18 THR 8 HB -0.00 -0.05 0.01 -0.04 4.32 4.23 2k91A18 THR 8 HG23 -0.00 -0.02 0.07 -0.04 1.22 1.22 2k91A18 SER 9 H -0.00 0.55 -0.06 -0.55 8.46 8.40 2k91A18 SER 9 HA -0.00 0.13 0.61 -0.75 4.49 4.48 2k91A18 SER 9 HB2 -0.00 -0.15 -0.00 -0.04 3.95 3.76 2k91A18 SER 9 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 2k91A18 ILE 10 H -0.00 0.16 0.06 -0.55 8.25 7.91 2k91A18 ILE 10 HA -0.01 0.19 0.98 -0.75 4.18 4.58 2k91A18 ILE 10 HB -0.01 -0.01 0.16 -0.04 1.89 1.99 2k91A18 ILE 10 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.42 2k91A18 ILE 10 HG13 -0.00 0.01 0.01 -0.04 1.21 1.18 2k91A18 ILE 10 HG23 -0.01 0.02 0.03 -0.04 0.93 0.92 2k91A18 ILE 10 HD13 -0.00 0.04 -0.24 -0.04 0.88 0.64 2k91A18 CYS 11 H -0.03 0.14 0.03 -0.55 8.50 8.09 2k91A18 CYS 11 HA -0.04 0.21 0.66 -0.75 4.58 4.66 2k91A18 CYS 11 HB2 -0.05 0.02 0.01 -0.04 2.97 2.91 2k91A18 CYS 11 HB3 -0.02 0.01 0.13 -0.04 2.97 3.05 2k91A18 SER 12 H -0.16 0.17 0.11 -0.55 8.46 8.03 2k91A18 SER 12 HA -0.49 0.27 0.95 -0.75 4.49 4.47 2k91A18 SER 12 HB2 -1.52 -0.20 0.12 -0.04 3.95 2.31 2k91A18 SER 12 HB3 -0.51 0.16 0.08 -0.04 3.93 3.62 2k91A18 LEU 13 H -0.38 0.33 0.13 -0.55 8.37 7.90 2k91A18 LEU 13 HA -0.18 0.08 0.34 -0.75 4.35 3.83 2k91A18 LEU 13 HB2 -0.06 0.06 0.08 -0.04 1.64 1.68 2k91A18 LEU 13 HB3 -0.09 0.07 0.13 -0.04 1.64 1.71 2k91A18 LEU 13 HG 0.05 0.05 -0.24 -0.04 1.64 1.45 2k91A18 LEU 13 HD13 0.04 0.03 -0.01 -0.04 0.93 0.95 2k91A18 LEU 13 HD23 -0.14 -0.04 0.10 -0.04 0.89 0.76 2k91A18 TYR 14 H -1.07 0.04 -0.50 -0.55 8.29 6.20 2k91A18 TYR 14 HA -0.06 0.14 0.51 -0.75 4.56 4.40 2k91A18 TYR 14 HB2 -0.04 0.06 -0.03 -0.04 3.06 3.02 2k91A18 TYR 14 HB3 -0.03 0.06 0.07 -0.04 2.98 3.03 2k91A18 TYR 14 HD2 -0.02 0.05 -0.02 -0.04 7.15 7.11 2k91A18 TYR 14 HE2 -0.01 0.06 0.03 -0.04 6.85 6.88 2k91A18 GLN 15 H -0.40 0.25 -0.15 -0.55 8.47 7.62 2k91A18 GLN 15 HA -0.05 0.12 0.54 -0.75 4.36 4.22 2k91A18 GLN 15 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 2k91A18 GLN 15 HB3 -0.11 -0.09 0.19 -0.04 2.02 1.97 2k91A18 GLN 15 HG2 -0.17 0.11 0.12 -0.04 2.40 2.42 2k91A18 GLN 15 HG3 -0.09 0.04 -0.39 -0.04 2.39 1.91 2k91A18 GLN 15 HE21 0.07 0.05 -0.00 -0.04 6.97 7.04 2k91A18 GLN 15 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 2k91A18 LEU 16 H -0.28 0.32 -0.33 -0.55 8.37 7.53 2k91A18 LEU 16 HA -1.38 0.07 0.42 -0.75 4.35 2.70 2k91A18 LEU 16 HB2 -0.21 0.16 0.16 -0.04 1.64 1.71 2k91A18 LEU 16 HB3 -0.23 0.01 -0.01 -0.04 1.64 1.37 2k91A18 LEU 16 HG 0.12 0.02 -0.01 -0.04 1.64 1.72 2k91A18 LEU 16 HD13 -0.14 -0.08 -0.33 -0.04 0.93 0.34 2k91A18 LEU 16 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 2k91A18 GLU 17 H -0.22 0.30 -0.47 -0.55 8.60 7.67 2k91A18 GLU 17 HA -0.12 0.02 0.35 -0.75 4.29 3.79 2k91A18 GLU 17 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 2k91A18 GLU 17 HB3 -0.05 0.01 0.17 -0.04 1.99 2.08 2k91A18 GLU 17 HG2 -0.01 0.02 0.11 -0.04 2.34 2.42 2k91A18 GLU 17 HG3 -0.10 -0.12 -0.01 -0.04 2.34 2.07 2k91A18 ASN 18 H -0.34 0.31 -0.86 -0.55 8.53 7.10 2k91A18 ASN 18 HA -0.02 0.02 0.37 -0.75 4.76 4.37 2k91A18 ASN 18 HB2 -0.09 0.12 0.17 -0.04 2.88 3.04 2k91A18 ASN 18 HB3 0.09 -0.00 0.01 -0.04 2.79 2.85 2k91A18 ASN 18 HD21 0.18 0.00 0.01 -0.04 7.03 7.18 2k91A18 ASN 18 HD22 0.08 -0.02 0.05 -0.04 7.74 7.80 2k91A18 TYR 19 H -0.39 0.74 -0.53 -0.55 8.29 7.56 2k91A18 TYR 19 HA -0.00 0.13 0.73 -0.75 4.56 4.67 2k91A18 TYR 19 HB2 -0.01 0.03 -0.00 -0.04 3.06 3.04 2k91A18 TYR 19 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.98 2k91A18 TYR 19 HD2 -0.01 0.02 -0.36 -0.04 7.15 6.76 2k91A18 TYR 19 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.73 2k91A18 CYS 20 H 0.02 0.64 -0.23 -0.55 8.50 8.38 2k91A18 CYS 20 HA 0.03 -0.02 0.33 -0.75 4.58 4.17 2k91A18 CYS 20 HB2 0.01 0.03 0.06 -0.04 2.97 3.02 2k91A18 CYS 20 HB3 0.01 -0.06 0.07 -0.04 2.97 2.95 2k91A18 ASN 21 H 0.07 0.10 -0.90 -0.55 8.53 7.25 2k91A18 ASN 21 HA 0.03 0.19 0.55 -0.75 4.76 4.77 2k91A18 ASN 21 HB2 0.03 -0.03 -0.14 -0.04 2.88 2.71 2k91A18 ASN 21 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 2k91A18 ASN 21 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 2k91A18 ASN 21 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66