============================================================================= 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 9.032 1.222 6.644 -99.200 -91.000 TYR 19 0.840 -1.841 -0.377 4.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A11 GLY 1 HA2 -0.05 0.01 0.18 -0.51 4.01 3.64 2k91A11 GLY 1 HA3 -0.05 -0.04 0.14 -0.51 4.01 3.55 2k91A11 ILE 2 H -0.12 0.10 0.11 -0.55 8.25 7.79 2k91A11 ILE 2 HA -0.15 0.27 0.83 -0.75 4.18 4.37 2k91A11 ILE 2 HB -0.18 0.07 0.03 -0.04 1.89 1.78 2k91A11 ILE 2 HG12 -0.96 0.01 0.07 -0.04 1.49 0.57 2k91A11 ILE 2 HG13 -0.67 0.05 -0.00 -0.04 1.21 0.54 2k91A11 ILE 2 HG23 -0.22 -0.03 0.07 -0.04 0.93 0.71 2k91A11 ILE 2 HD13 -1.36 -0.01 -0.28 -0.04 0.88 -0.82 2k91A11 VAL 3 H -0.17 0.09 0.03 -0.55 8.24 7.64 2k91A11 VAL 3 HA -0.16 0.19 0.80 -0.75 4.13 4.21 2k91A11 VAL 3 HB -0.07 -0.11 0.11 -0.04 2.12 2.01 2k91A11 VAL 3 HG13 -0.22 0.06 -0.09 -0.04 0.97 0.68 2k91A11 VAL 3 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.78 2k91A11 GLU 4 H -0.08 0.22 -0.72 -0.55 8.60 7.49 2k91A11 GLU 4 HA -0.03 0.08 0.19 -0.75 4.29 3.78 2k91A11 GLU 4 HB2 -0.02 0.04 -0.02 -0.04 2.09 2.05 2k91A11 GLU 4 HB3 -0.03 0.14 -0.05 -0.04 1.99 2.01 2k91A11 GLU 4 HG2 -0.02 -0.26 -0.19 -0.04 2.34 1.83 2k91A11 GLU 4 HG3 -0.00 0.00 -0.26 -0.04 2.34 2.04 2k91A11 GLN 5 H -0.02 -0.06 -0.89 -0.55 8.47 6.95 2k91A11 GLN 5 HA -0.01 0.22 0.83 -0.75 4.36 4.66 2k91A11 GLN 5 HB2 0.01 0.03 -0.06 -0.04 2.15 2.08 2k91A11 GLN 5 HB3 0.01 0.06 -0.08 -0.04 2.02 1.97 2k91A11 GLN 5 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.35 2k91A11 GLN 5 HG3 0.02 -0.02 -0.05 -0.04 2.39 2.30 2k91A11 GLN 5 HE21 0.05 0.04 -0.03 -0.04 6.97 7.00 2k91A11 GLN 5 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 2k91A11 CYS 6 H -0.00 0.04 -0.02 -0.55 8.50 7.97 2k91A11 CYS 6 HA -0.00 0.00 0.18 -0.75 4.58 4.00 2k91A11 CYS 6 HB2 -0.01 -0.02 0.08 -0.04 2.97 2.97 2k91A11 CYS 6 HB3 0.01 0.05 -0.01 -0.04 2.97 2.98 2k91A11 CYS 7 H -0.03 0.61 -0.32 -0.55 8.50 8.21 2k91A11 CYS 7 HA -0.02 0.08 0.41 -0.75 4.58 4.30 2k91A11 CYS 7 HB2 -0.04 0.12 -0.12 -0.04 2.97 2.89 2k91A11 CYS 7 HB3 -0.03 0.01 -0.04 -0.04 2.97 2.88 2k91A11 THR 8 H -0.01 0.46 -0.95 -0.55 8.28 7.23 2k91A11 THR 8 HA -0.01 0.14 0.90 -0.75 4.39 4.67 2k91A11 THR 8 HB -0.01 -0.08 0.05 -0.04 4.32 4.24 2k91A11 THR 8 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.03 2k91A11 SER 9 H -0.01 0.23 0.09 -0.55 8.46 8.22 2k91A11 SER 9 HA -0.00 0.21 0.89 -0.75 4.49 4.83 2k91A11 SER 9 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 2k91A11 SER 9 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95 2k91A11 ILE 10 H -0.00 0.16 0.16 -0.55 8.25 8.02 2k91A11 ILE 10 HA -0.01 0.19 0.77 -0.75 4.18 4.38 2k91A11 ILE 10 HB -0.01 -0.04 -0.02 -0.04 1.89 1.78 2k91A11 ILE 10 HG12 -0.00 -0.20 -0.51 -0.04 1.49 0.73 2k91A11 ILE 10 HG13 -0.00 -0.02 -0.10 -0.04 1.21 1.05 2k91A11 ILE 10 HG23 -0.01 -0.00 0.07 -0.04 0.93 0.94 2k91A11 ILE 10 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 2k91A11 CYS 11 H -0.03 0.20 0.12 -0.55 8.50 8.25 2k91A11 CYS 11 HA -0.03 0.21 0.81 -0.75 4.58 4.82 2k91A11 CYS 11 HB2 -0.04 -0.10 0.15 -0.04 2.97 2.93 2k91A11 CYS 11 HB3 -0.00 0.02 -0.16 -0.04 2.97 2.78 2k91A11 SER 12 H -0.17 0.15 0.15 -0.55 8.46 8.05 2k91A11 SER 12 HA -0.28 0.23 0.86 -0.75 4.49 4.55 2k91A11 SER 12 HB2 -2.49 -0.16 0.04 -0.04 3.95 1.30 2k91A11 SER 12 HB3 -0.44 0.13 0.08 -0.04 3.93 3.66 2k91A11 LEU 13 H -0.26 0.25 0.19 -0.55 8.37 8.01 2k91A11 LEU 13 HA -0.11 0.13 0.45 -0.75 4.35 4.07 2k91A11 LEU 13 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 2k91A11 LEU 13 HB3 -0.05 0.07 0.15 -0.04 1.64 1.77 2k91A11 LEU 13 HG 0.03 0.05 -0.16 -0.04 1.64 1.52 2k91A11 LEU 13 HD13 0.03 0.03 -0.00 -0.04 0.93 0.95 2k91A11 LEU 13 HD23 0.01 -0.03 0.14 -0.04 0.89 0.97 2k91A11 TYR 14 H -0.47 0.10 -0.09 -0.55 8.29 7.28 2k91A11 TYR 14 HA -0.04 0.13 0.41 -0.75 4.56 4.31 2k91A11 TYR 14 HB2 -0.03 0.07 0.03 -0.04 3.06 3.09 2k91A11 TYR 14 HB3 -0.02 0.04 0.09 -0.04 2.98 3.05 2k91A11 TYR 14 HD2 -0.02 0.05 -0.12 -0.04 7.15 7.02 2k91A11 TYR 14 HE2 -0.01 0.06 0.01 -0.04 6.85 6.86 2k91A11 GLN 15 H -0.61 0.06 -0.63 -0.55 8.47 6.74 2k91A11 GLN 15 HA -0.02 0.12 0.47 -0.75 4.36 4.17 2k91A11 GLN 15 HB2 -0.04 0.04 0.10 -0.04 2.15 2.20 2k91A11 GLN 15 HB3 -0.28 -0.12 0.12 -0.04 2.02 1.69 2k91A11 GLN 15 HG2 -0.12 -0.33 0.13 -0.04 2.40 2.04 2k91A11 GLN 15 HG3 -0.13 0.18 -0.05 -0.04 2.39 2.35 2k91A11 GLN 15 HE21 0.23 0.04 -0.02 -0.04 6.97 7.18 2k91A11 GLN 15 HE22 0.07 -0.08 -0.03 -0.04 7.69 7.61 2k91A11 LEU 16 H -0.17 0.26 -0.32 -0.55 8.37 7.60 2k91A11 LEU 16 HA -0.26 0.04 0.42 -0.75 4.35 3.80 2k91A11 LEU 16 HB2 -0.05 0.24 0.24 -0.04 1.64 2.03 2k91A11 LEU 16 HB3 0.03 0.01 -0.02 -0.04 1.64 1.63 2k91A11 LEU 16 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 2k91A11 LEU 16 HD13 0.31 -0.01 0.02 -0.04 0.93 1.21 2k91A11 LEU 16 HD23 0.05 0.07 -0.06 -0.04 0.89 0.91 2k91A11 GLU 17 H -0.12 0.28 -0.40 -0.55 8.60 7.81 2k91A11 GLU 17 HA -0.07 0.04 0.24 -0.75 4.29 3.74 2k91A11 GLU 17 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2k91A11 GLU 17 HB3 -0.04 0.31 0.11 -0.04 1.99 2.34 2k91A11 GLU 17 HG2 -0.05 0.02 -0.26 -0.04 2.34 2.01 2k91A11 GLU 17 HG3 -0.04 -0.06 0.00 -0.04 2.34 2.20 2k91A11 ASN 18 H -0.41 0.33 -0.94 -0.55 8.53 6.96 2k91A11 ASN 18 HA -0.15 -0.03 0.38 -0.75 4.76 4.20 2k91A11 ASN 18 HB2 -0.38 0.26 0.19 -0.04 2.88 2.90 2k91A11 ASN 18 HB3 -0.60 -0.01 -0.01 -0.04 2.79 2.13 2k91A11 ASN 18 HD21 0.00 0.01 0.04 -0.04 7.03 7.05 2k91A11 ASN 18 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 2k91A11 TYR 19 H -0.65 0.73 -0.40 -0.55 8.29 7.42 2k91A11 TYR 19 HA 0.00 0.12 0.77 -0.75 4.56 4.70 2k91A11 TYR 19 HB2 -0.00 0.01 0.22 -0.04 3.06 3.24 2k91A11 TYR 19 HB3 -0.00 -0.05 0.11 -0.04 2.98 2.99 2k91A11 TYR 19 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.06 2k91A11 TYR 19 HE2 -0.01 -0.06 0.00 -0.04 6.85 6.74 2k91A11 CYS 20 H 0.02 0.13 -0.32 -0.55 8.50 7.77 2k91A11 CYS 20 HA 0.04 0.18 0.89 -0.75 4.58 4.94 2k91A11 CYS 20 HB2 -0.01 0.23 0.07 -0.04 2.97 3.21 2k91A11 CYS 20 HB3 0.01 -0.05 -0.06 -0.04 2.97 2.83 2k91A11 ASN 21 H 0.01 0.07 0.05 -0.55 8.53 8.12 2k91A11 ASN 21 HA 0.02 0.21 0.57 -0.75 4.76 4.81 2k91A11 ASN 21 HB2 0.00 -0.02 -0.04 -0.04 2.88 2.79 2k91A11 ASN 21 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 2k91A11 ASN 21 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.91 2k91A11 ASN 21 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66