============================================================================= 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 8.293 1.346 7.417 -99.200 -91.000 TYR 19 0.840 -1.936 -0.685 4.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A8 GLY 1 HA2 -0.05 0.04 0.25 -0.51 4.01 3.74 2k91A8 GLY 1 HA3 -0.05 0.01 0.20 -0.51 4.01 3.66 2k91A8 ILE 2 H -0.11 0.19 0.11 -0.55 8.25 7.89 2k91A8 ILE 2 HA -0.20 0.12 0.46 -0.75 4.18 3.81 2k91A8 ILE 2 HB -0.31 0.04 0.12 -0.04 1.89 1.70 2k91A8 ILE 2 HG12 -1.40 0.05 0.02 -0.04 1.49 0.11 2k91A8 ILE 2 HG13 -0.86 -0.03 -0.16 -0.04 1.21 0.12 2k91A8 ILE 2 HG23 -0.20 -0.01 0.04 -0.04 0.93 0.73 2k91A8 ILE 2 HD13 -0.71 0.00 0.09 -0.04 0.88 0.23 2k91A8 VAL 3 H -0.09 0.15 -0.36 -0.55 8.24 7.39 2k91A8 VAL 3 HA -0.03 0.14 0.76 -0.75 4.13 4.25 2k91A8 VAL 3 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 2k91A8 VAL 3 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.78 2k91A8 VAL 3 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 2k91A8 GLU 4 H -0.05 0.47 -0.56 -0.55 8.60 7.91 2k91A8 GLU 4 HA -0.02 0.06 0.27 -0.75 4.29 3.85 2k91A8 GLU 4 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 2k91A8 GLU 4 HB3 -0.03 0.18 0.14 -0.04 1.99 2.25 2k91A8 GLU 4 HG2 -0.02 -0.29 -0.13 -0.04 2.34 1.86 2k91A8 GLU 4 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.13 2k91A8 GLN 5 H -0.01 -0.03 -0.88 -0.55 8.47 7.00 2k91A8 GLN 5 HA -0.00 0.20 0.85 -0.75 4.36 4.65 2k91A8 GLN 5 HB2 0.01 0.05 -0.15 -0.04 2.15 2.01 2k91A8 GLN 5 HB3 0.00 0.05 -0.05 -0.04 2.02 1.98 2k91A8 GLN 5 HG2 0.00 0.02 -0.09 -0.04 2.40 2.30 2k91A8 GLN 5 HG3 0.02 -0.15 0.04 -0.04 2.39 2.26 2k91A8 GLN 5 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 2k91A8 GLN 5 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2k91A8 CYS 6 H 0.01 0.04 -0.01 -0.55 8.50 8.00 2k91A8 CYS 6 HA 0.00 0.05 0.19 -0.75 4.58 4.06 2k91A8 CYS 6 HB2 0.03 -0.04 0.07 -0.04 2.97 2.99 2k91A8 CYS 6 HB3 0.02 0.02 0.01 -0.04 2.97 2.98 2k91A8 CYS 7 H -0.00 0.30 -0.38 -0.55 8.50 7.88 2k91A8 CYS 7 HA -0.00 -0.00 0.40 -0.75 4.58 4.22 2k91A8 CYS 7 HB2 -0.01 0.23 -0.03 -0.04 2.97 3.12 2k91A8 CYS 7 HB3 -0.01 0.00 -0.14 -0.04 2.97 2.78 2k91A8 THR 8 H -0.00 0.12 -0.25 -0.55 8.28 7.59 2k91A8 THR 8 HA -0.00 0.03 0.61 -0.75 4.39 4.27 2k91A8 THR 8 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2k91A8 THR 8 HG23 -0.00 -0.01 0.17 -0.04 1.22 1.34 2k91A8 SER 9 H -0.00 0.77 0.09 -0.55 8.46 8.78 2k91A8 SER 9 HA -0.00 0.17 0.84 -0.75 4.49 4.75 2k91A8 SER 9 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.96 2k91A8 SER 9 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 2k91A8 ILE 10 H -0.00 0.08 0.11 -0.55 8.25 7.89 2k91A8 ILE 10 HA -0.01 0.22 0.83 -0.75 4.18 4.46 2k91A8 ILE 10 HB -0.01 -0.03 0.02 -0.04 1.89 1.82 2k91A8 ILE 10 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.42 2k91A8 ILE 10 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 2k91A8 ILE 10 HG23 -0.01 0.02 0.06 -0.04 0.93 0.96 2k91A8 ILE 10 HD13 -0.00 0.05 -0.12 -0.04 0.88 0.76 2k91A8 CYS 11 H -0.03 0.18 0.13 -0.55 8.50 8.22 2k91A8 CYS 11 HA -0.04 0.22 0.76 -0.75 4.58 4.76 2k91A8 CYS 11 HB2 -0.06 -0.14 0.15 -0.04 2.97 2.88 2k91A8 CYS 11 HB3 -0.01 0.04 -0.16 -0.04 2.97 2.79 2k91A8 SER 12 H -0.20 0.17 0.13 -0.55 8.46 8.02 2k91A8 SER 12 HA -0.29 0.22 0.87 -0.75 4.49 4.53 2k91A8 SER 12 HB2 -2.66 -0.18 0.06 -0.04 3.95 1.14 2k91A8 SER 12 HB3 -0.53 0.13 0.08 -0.04 3.93 3.58 2k91A8 LEU 13 H -0.21 0.28 0.19 -0.55 8.37 8.09 2k91A8 LEU 13 HA -0.14 0.11 0.39 -0.75 4.35 3.97 2k91A8 LEU 13 HB2 -0.04 0.06 0.06 -0.04 1.64 1.68 2k91A8 LEU 13 HB3 -0.06 0.08 0.13 -0.04 1.64 1.76 2k91A8 LEU 13 HG -0.01 -0.20 0.08 -0.04 1.64 1.47 2k91A8 LEU 13 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2k91A8 LEU 13 HD23 -0.00 0.03 0.11 -0.04 0.89 0.99 2k91A8 TYR 14 H -0.39 0.07 -0.24 -0.55 8.29 7.18 2k91A8 TYR 14 HA -0.05 0.14 0.46 -0.75 4.56 4.35 2k91A8 TYR 14 HB2 -0.04 0.07 0.04 -0.04 3.06 3.10 2k91A8 TYR 14 HB3 -0.03 0.03 0.08 -0.04 2.98 3.01 2k91A8 TYR 14 HD2 -0.03 0.05 -0.25 -0.04 7.15 6.87 2k91A8 TYR 14 HE2 -0.01 0.05 -0.00 -0.04 6.85 6.84 2k91A8 GLN 15 H -0.79 0.14 -0.43 -0.55 8.47 6.84 2k91A8 GLN 15 HA 0.01 0.11 0.48 -0.75 4.36 4.21 2k91A8 GLN 15 HB2 -0.05 0.03 0.12 -0.04 2.15 2.21 2k91A8 GLN 15 HB3 -0.43 -0.12 0.16 -0.04 2.02 1.59 2k91A8 GLN 15 HG2 -0.18 -0.32 0.13 -0.04 2.40 1.99 2k91A8 GLN 15 HG3 -0.23 0.17 -0.03 -0.04 2.39 2.27 2k91A8 GLN 15 HE21 0.03 -0.10 -0.00 -0.04 6.97 6.86 2k91A8 GLN 15 HE22 0.19 0.06 -0.01 -0.04 7.69 7.89 2k91A8 LEU 16 H -0.26 0.25 -0.36 -0.55 8.37 7.45 2k91A8 LEU 16 HA -0.85 0.05 0.42 -0.75 4.35 3.22 2k91A8 LEU 16 HB2 -0.15 0.21 0.20 -0.04 1.64 1.87 2k91A8 LEU 16 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.47 2k91A8 LEU 16 HG -0.03 -0.01 -0.01 -0.04 1.64 1.55 2k91A8 LEU 16 HD13 0.22 -0.00 0.01 -0.04 0.93 1.12 2k91A8 LEU 16 HD23 -0.08 0.05 -0.12 -0.04 0.89 0.69 2k91A8 GLU 17 H -0.17 0.27 -0.39 -0.55 8.60 7.76 2k91A8 GLU 17 HA -0.10 0.03 0.25 -0.75 4.29 3.72 2k91A8 GLU 17 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.06 2k91A8 GLU 17 HB3 -0.04 0.29 0.12 -0.04 1.99 2.32 2k91A8 GLU 17 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.07 2k91A8 GLU 17 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.23 2k91A8 ASN 18 H -0.37 0.27 -0.98 -0.55 8.53 6.91 2k91A8 ASN 18 HA -0.06 -0.01 0.35 -0.75 4.76 4.29 2k91A8 ASN 18 HB2 -0.45 0.34 0.17 -0.04 2.88 2.89 2k91A8 ASN 18 HB3 0.07 -0.08 0.02 -0.04 2.79 2.76 2k91A8 ASN 18 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 2k91A8 ASN 18 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 2k91A8 TYR 19 H -0.65 0.72 -0.35 -0.55 8.29 7.46 2k91A8 TYR 19 HA 0.00 0.07 0.71 -0.75 4.56 4.59 2k91A8 TYR 19 HB2 -0.00 0.02 0.22 -0.04 3.06 3.26 2k91A8 TYR 19 HB3 -0.00 -0.06 0.15 -0.04 2.98 3.02 2k91A8 TYR 19 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.91 2k91A8 TYR 19 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 2k91A8 CYS 20 H 0.05 0.38 -0.54 -0.55 8.50 7.84 2k91A8 CYS 20 HA 0.04 0.18 0.86 -0.75 4.58 4.91 2k91A8 CYS 20 HB2 -0.00 0.26 0.10 -0.04 2.97 3.29 2k91A8 CYS 20 HB3 0.01 -0.09 0.23 -0.04 2.97 3.08 2k91A8 ASN 21 H 0.06 0.14 -0.32 -0.55 8.53 7.87 2k91A8 ASN 21 HA 0.02 0.19 0.48 -0.75 4.76 4.70 2k91A8 ASN 21 HB2 0.04 -0.00 0.06 -0.04 2.88 2.94 2k91A8 ASN 21 HB3 0.02 0.00 0.06 -0.04 2.79 2.84 2k91A8 ASN 21 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 2k91A8 ASN 21 HD22 0.03 0.01 0.02 -0.04 7.74 7.76