============================================================================= 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 8.334 1.509 7.337 -99.200 -91.000 TYR 19 0.840 -1.728 -0.581 3.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A13 GLY 1 HA2 -0.05 -0.12 0.17 -0.51 4.01 3.50 2k91A13 GLY 1 HA3 -0.04 0.07 0.16 -0.51 4.01 3.69 2k91A13 ILE 2 H -0.13 0.33 0.10 -0.55 8.25 8.00 2k91A13 ILE 2 HA -0.15 0.09 0.41 -0.75 4.18 3.77 2k91A13 ILE 2 HB -0.26 0.05 0.14 -0.04 1.89 1.78 2k91A13 ILE 2 HG12 -0.90 0.06 0.04 -0.04 1.49 0.65 2k91A13 ILE 2 HG13 -2.09 -0.05 -0.07 -0.04 1.21 -1.04 2k91A13 ILE 2 HG23 -0.39 -0.05 -0.02 -0.04 0.93 0.43 2k91A13 ILE 2 HD13 -0.03 0.00 0.10 -0.04 0.88 0.91 2k91A13 VAL 3 H -0.14 0.15 -0.44 -0.55 8.24 7.27 2k91A13 VAL 3 HA -0.02 0.16 0.73 -0.75 4.13 4.24 2k91A13 VAL 3 HB -0.01 -0.07 0.03 -0.04 2.12 2.03 2k91A13 VAL 3 HG13 -0.12 0.01 -0.17 -0.04 0.97 0.65 2k91A13 VAL 3 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.70 2k91A13 GLU 4 H -0.05 0.63 -0.53 -0.55 8.60 8.10 2k91A13 GLU 4 HA -0.02 0.02 0.28 -0.75 4.29 3.82 2k91A13 GLU 4 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 2k91A13 GLU 4 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 2k91A13 GLU 4 HG2 -0.01 0.16 0.07 -0.04 2.34 2.51 2k91A13 GLU 4 HG3 -0.01 -0.22 -0.10 -0.04 2.34 1.97 2k91A13 GLN 5 H 0.01 -0.03 -1.00 -0.55 8.47 6.91 2k91A13 GLN 5 HA 0.00 0.19 0.80 -0.75 4.36 4.59 2k91A13 GLN 5 HB2 0.01 0.20 -0.03 -0.04 2.15 2.29 2k91A13 GLN 5 HB3 0.01 0.05 -0.01 -0.04 2.02 2.03 2k91A13 GLN 5 HG2 0.04 -0.04 0.00 -0.04 2.40 2.36 2k91A13 GLN 5 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 2k91A13 GLN 5 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2k91A13 GLN 5 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 2k91A13 CYS 6 H 0.02 0.08 -0.14 -0.55 8.50 7.92 2k91A13 CYS 6 HA 0.00 -0.09 -0.03 -0.75 4.58 3.71 2k91A13 CYS 6 HB2 0.05 -0.05 0.01 -0.04 2.97 2.95 2k91A13 CYS 6 HB3 0.03 0.10 -0.13 -0.04 2.97 2.93 2k91A13 CYS 7 H 0.01 0.22 -0.74 -0.55 8.50 7.45 2k91A13 CYS 7 HA 0.00 0.03 0.41 -0.75 4.58 4.26 2k91A13 CYS 7 HB2 -0.01 0.24 -0.07 -0.04 2.97 3.09 2k91A13 CYS 7 HB3 -0.01 0.01 -0.15 -0.04 2.97 2.78 2k91A13 THR 8 H -0.00 0.15 -0.17 -0.55 8.28 7.71 2k91A13 THR 8 HA -0.00 -0.01 0.46 -0.75 4.39 4.08 2k91A13 THR 8 HB -0.00 -0.04 0.15 -0.04 4.32 4.38 2k91A13 THR 8 HG23 -0.00 -0.01 0.21 -0.04 1.22 1.38 2k91A13 SER 9 H -0.00 0.62 -0.18 -0.55 8.46 8.35 2k91A13 SER 9 HA -0.00 0.19 0.80 -0.75 4.49 4.73 2k91A13 SER 9 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.95 2k91A13 SER 9 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2k91A13 ILE 10 H -0.00 0.15 0.05 -0.55 8.25 7.90 2k91A13 ILE 10 HA -0.01 0.23 0.73 -0.75 4.18 4.37 2k91A13 ILE 10 HB -0.01 -0.04 -0.07 -0.04 1.89 1.72 2k91A13 ILE 10 HG12 -0.00 -0.19 -0.57 -0.04 1.49 0.69 2k91A13 ILE 10 HG13 -0.00 -0.02 -0.12 -0.04 1.21 1.02 2k91A13 ILE 10 HG23 -0.02 -0.00 0.10 -0.04 0.93 0.98 2k91A13 ILE 10 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 2k91A13 CYS 11 H -0.03 0.27 0.18 -0.55 8.50 8.37 2k91A13 CYS 11 HA -0.04 0.17 0.61 -0.75 4.58 4.57 2k91A13 CYS 11 HB2 -0.04 -0.01 0.17 -0.04 2.97 3.06 2k91A13 CYS 11 HB3 -0.00 -0.16 -0.20 -0.04 2.97 2.57 2k91A13 SER 12 H -0.18 0.16 0.16 -0.55 8.46 8.06 2k91A13 SER 12 HA -0.32 0.19 0.78 -0.75 4.49 4.38 2k91A13 SER 12 HB2 -2.53 -0.17 0.06 -0.04 3.95 1.28 2k91A13 SER 12 HB3 -0.55 0.12 0.11 -0.04 3.93 3.57 2k91A13 LEU 13 H -0.27 0.26 0.22 -0.55 8.37 8.03 2k91A13 LEU 13 HA -0.17 0.12 0.41 -0.75 4.35 3.96 2k91A13 LEU 13 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 2k91A13 LEU 13 HB3 -0.07 0.08 0.15 -0.04 1.64 1.76 2k91A13 LEU 13 HG -0.00 -0.18 0.09 -0.04 1.64 1.51 2k91A13 LEU 13 HD13 0.03 0.03 -0.01 -0.04 0.93 0.93 2k91A13 LEU 13 HD23 -0.00 0.03 0.13 -0.04 0.89 1.00 2k91A13 TYR 14 H -0.58 0.09 -0.18 -0.55 8.29 7.06 2k91A13 TYR 14 HA -0.06 0.13 0.47 -0.75 4.56 4.34 2k91A13 TYR 14 HB2 -0.04 0.08 0.03 -0.04 3.06 3.09 2k91A13 TYR 14 HB3 -0.03 0.04 0.09 -0.04 2.98 3.04 2k91A13 TYR 14 HD2 -0.03 0.05 -0.10 -0.04 7.15 7.03 2k91A13 TYR 14 HE2 -0.01 0.05 0.02 -0.04 6.85 6.87 2k91A13 GLN 15 H -0.61 0.15 -0.49 -0.55 8.47 6.98 2k91A13 GLN 15 HA -0.02 0.12 0.47 -0.75 4.36 4.18 2k91A13 GLN 15 HB2 -0.04 0.04 0.13 -0.04 2.15 2.23 2k91A13 GLN 15 HB3 -0.25 -0.12 0.14 -0.04 2.02 1.76 2k91A13 GLN 15 HG2 -0.20 -0.30 0.17 -0.04 2.40 2.04 2k91A13 GLN 15 HG3 -0.24 0.11 -0.08 -0.04 2.39 2.13 2k91A13 GLN 15 HE21 -0.07 -0.01 -0.14 -0.04 6.97 6.71 2k91A13 GLN 15 HE22 0.27 0.07 -0.00 -0.04 7.69 7.99 2k91A13 LEU 16 H -0.31 0.25 -0.42 -0.55 8.37 7.34 2k91A13 LEU 16 HA -1.72 0.07 0.48 -0.75 4.35 2.44 2k91A13 LEU 16 HB2 -0.23 0.24 0.22 -0.04 1.64 1.83 2k91A13 LEU 16 HB3 -0.27 -0.00 -0.01 -0.04 1.64 1.32 2k91A13 LEU 16 HG -0.02 0.00 0.00 -0.04 1.64 1.58 2k91A13 LEU 16 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.66 2k91A13 LEU 16 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2k91A13 GLU 17 H -0.20 0.28 -0.23 -0.55 8.60 7.90 2k91A13 GLU 17 HA -0.10 0.00 0.31 -0.75 4.29 3.75 2k91A13 GLU 17 HB2 -0.04 -0.05 0.12 -0.04 2.09 2.08 2k91A13 GLU 17 HB3 -0.04 0.27 0.14 -0.04 1.99 2.32 2k91A13 GLU 17 HG2 -0.02 0.04 -0.23 -0.04 2.34 2.09 2k91A13 GLU 17 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 2k91A13 ASN 18 H -0.26 0.18 -1.07 -0.55 8.53 6.83 2k91A13 ASN 18 HA -0.00 0.01 0.34 -0.75 4.76 4.36 2k91A13 ASN 18 HB2 -0.07 0.09 0.15 -0.04 2.88 3.01 2k91A13 ASN 18 HB3 0.09 0.00 0.03 -0.04 2.79 2.87 2k91A13 ASN 18 HD21 0.09 -0.00 0.03 -0.04 7.03 7.11 2k91A13 ASN 18 HD22 0.06 -0.04 0.01 -0.04 7.74 7.73 2k91A13 TYR 19 H -0.44 0.51 -0.09 -0.55 8.29 7.72 2k91A13 TYR 19 HA 0.00 -0.01 0.41 -0.75 4.56 4.20 2k91A13 TYR 19 HB2 -0.00 0.01 0.00 -0.04 3.06 3.02 2k91A13 TYR 19 HB3 -0.00 -0.08 0.12 -0.04 2.98 2.97 2k91A13 TYR 19 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 2k91A13 TYR 19 HE2 -0.02 -0.04 0.00 -0.04 6.85 6.75 2k91A13 CYS 20 H 0.03 0.28 -0.88 -0.55 8.50 7.39 2k91A13 CYS 20 HA 0.05 -0.00 0.40 -0.75 4.58 4.27 2k91A13 CYS 20 HB2 0.01 0.25 0.13 -0.04 2.97 3.31 2k91A13 CYS 20 HB3 0.01 -0.21 0.19 -0.04 2.97 2.92 2k91A13 ASN 21 H 0.02 0.06 0.05 -0.55 8.53 8.11 2k91A13 ASN 21 HA 0.02 0.18 0.39 -0.75 4.76 4.60 2k91A13 ASN 21 HB2 0.01 -0.03 0.11 -0.04 2.88 2.94 2k91A13 ASN 21 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 2k91A13 ASN 21 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 2k91A13 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73