============================================================================= 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 8.814 1.262 6.615 -99.200 -91.000 TYR 19 0.840 -1.658 -0.471 4.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A20 GLY 1 HA2 -0.07 -0.01 0.23 -0.51 4.01 3.65 2k91A20 GLY 1 HA3 -0.06 -0.05 0.16 -0.51 4.01 3.55 2k91A20 ILE 2 H -0.12 0.08 0.14 -0.55 8.25 7.80 2k91A20 ILE 2 HA -0.34 0.28 0.88 -0.75 4.18 4.25 2k91A20 ILE 2 HB -0.27 0.07 0.04 -0.04 1.89 1.70 2k91A20 ILE 2 HG12 -0.64 0.04 0.03 -0.04 1.49 0.88 2k91A20 ILE 2 HG13 -1.45 -0.06 -0.02 -0.04 1.21 -0.37 2k91A20 ILE 2 HG23 -0.15 -0.04 0.03 -0.04 0.93 0.73 2k91A20 ILE 2 HD13 -0.97 0.02 0.07 -0.04 0.88 -0.04 2k91A20 VAL 3 H -0.11 0.07 0.09 -0.55 8.24 7.74 2k91A20 VAL 3 HA -0.03 0.18 0.79 -0.75 4.13 4.32 2k91A20 VAL 3 HB -0.00 0.00 0.07 -0.04 2.12 2.15 2k91A20 VAL 3 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 2k91A20 VAL 3 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2k91A20 GLU 4 H -0.07 0.16 -0.55 -0.55 8.60 7.59 2k91A20 GLU 4 HA -0.03 0.06 0.26 -0.75 4.29 3.83 2k91A20 GLU 4 HB2 -0.02 0.04 -0.00 -0.04 2.09 2.07 2k91A20 GLU 4 HB3 -0.04 0.08 -0.01 -0.04 1.99 1.98 2k91A20 GLU 4 HG2 -0.05 -0.07 -0.23 -0.04 2.34 1.94 2k91A20 GLU 4 HG3 -0.02 0.01 -0.30 -0.04 2.34 2.00 2k91A20 GLN 5 H -0.01 -0.05 -0.89 -0.55 8.47 6.98 2k91A20 GLN 5 HA -0.00 0.19 0.82 -0.75 4.36 4.61 2k91A20 GLN 5 HB2 0.01 0.11 -0.20 -0.04 2.15 2.03 2k91A20 GLN 5 HB3 0.01 0.04 -0.07 -0.04 2.02 1.96 2k91A20 GLN 5 HG2 0.01 -0.03 -0.11 -0.04 2.40 2.22 2k91A20 GLN 5 HG3 0.04 -0.17 0.01 -0.04 2.39 2.23 2k91A20 GLN 5 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 2k91A20 GLN 5 HE22 0.04 0.04 -0.04 -0.04 7.69 7.69 2k91A20 CYS 6 H 0.03 -0.02 -0.04 -0.55 8.50 7.92 2k91A20 CYS 6 HA 0.01 0.02 0.21 -0.75 4.58 4.06 2k91A20 CYS 6 HB2 0.04 -0.05 0.06 -0.04 2.97 2.98 2k91A20 CYS 6 HB3 0.02 0.01 0.04 -0.04 2.97 3.00 2k91A20 CYS 7 H -0.00 0.50 -0.42 -0.55 8.50 8.04 2k91A20 CYS 7 HA -0.00 0.06 0.53 -0.75 4.58 4.42 2k91A20 CYS 7 HB2 -0.01 0.14 -0.04 -0.04 2.97 3.02 2k91A20 CYS 7 HB3 -0.01 0.01 -0.10 -0.04 2.97 2.83 2k91A20 THR 8 H -0.01 0.12 -0.15 -0.55 8.28 7.70 2k91A20 THR 8 HA -0.00 -0.02 0.41 -0.75 4.39 4.03 2k91A20 THR 8 HB -0.01 -0.05 0.16 -0.04 4.32 4.39 2k91A20 THR 8 HG23 -0.00 -0.06 0.12 -0.04 1.22 1.23 2k91A20 SER 9 H -0.00 0.62 -0.12 -0.55 8.46 8.41 2k91A20 SER 9 HA -0.00 0.13 0.75 -0.75 4.49 4.62 2k91A20 SER 9 HB2 0.00 -0.09 0.15 -0.04 3.95 3.97 2k91A20 SER 9 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2k91A20 ILE 10 H -0.00 0.04 0.11 -0.55 8.25 7.85 2k91A20 ILE 10 HA -0.01 0.23 0.76 -0.75 4.18 4.41 2k91A20 ILE 10 HB -0.00 -0.03 -0.00 -0.04 1.89 1.81 2k91A20 ILE 10 HG12 -0.00 -0.06 0.08 -0.04 1.49 1.47 2k91A20 ILE 10 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2k91A20 ILE 10 HG23 -0.01 0.02 0.09 -0.04 0.93 1.00 2k91A20 ILE 10 HD13 -0.00 0.04 -0.19 -0.04 0.88 0.69 2k91A20 CYS 11 H -0.03 0.21 0.16 -0.55 8.50 8.30 2k91A20 CYS 11 HA -0.03 0.17 0.59 -0.75 4.58 4.55 2k91A20 CYS 11 HB2 -0.04 -0.08 0.09 -0.04 2.97 2.90 2k91A20 CYS 11 HB3 -0.00 0.06 -0.37 -0.04 2.97 2.62 2k91A20 SER 12 H -0.17 0.18 0.12 -0.55 8.46 8.04 2k91A20 SER 12 HA -0.32 0.19 0.83 -0.75 4.49 4.44 2k91A20 SER 12 HB2 -2.35 -0.15 0.05 -0.04 3.95 1.45 2k91A20 SER 12 HB3 -0.48 0.12 0.08 -0.04 3.93 3.62 2k91A20 LEU 13 H -0.23 0.29 0.20 -0.55 8.37 8.09 2k91A20 LEU 13 HA -0.16 0.11 0.42 -0.75 4.35 3.96 2k91A20 LEU 13 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 2k91A20 LEU 13 HB3 -0.06 0.08 0.15 -0.04 1.64 1.78 2k91A20 LEU 13 HG 0.03 0.05 -0.13 -0.04 1.64 1.55 2k91A20 LEU 13 HD13 0.02 0.03 0.00 -0.04 0.93 0.95 2k91A20 LEU 13 HD23 0.04 -0.03 0.14 -0.04 0.89 1.00 2k91A20 TYR 14 H -0.36 0.11 -0.14 -0.55 8.29 7.35 2k91A20 TYR 14 HA -0.06 0.12 0.40 -0.75 4.56 4.27 2k91A20 TYR 14 HB2 -0.04 0.07 0.05 -0.04 3.06 3.10 2k91A20 TYR 14 HB3 -0.03 0.04 0.09 -0.04 2.98 3.04 2k91A20 TYR 14 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 2k91A20 TYR 14 HE2 -0.02 0.05 0.01 -0.04 6.85 6.85 2k91A20 GLN 15 H -0.73 0.14 -0.70 -0.55 8.47 6.63 2k91A20 GLN 15 HA -0.08 0.11 0.49 -0.75 4.36 4.12 2k91A20 GLN 15 HB2 -0.11 0.01 0.11 -0.04 2.15 2.12 2k91A20 GLN 15 HB3 -0.45 -0.13 0.16 -0.04 2.02 1.55 2k91A20 GLN 15 HG2 -0.17 -0.26 0.10 -0.04 2.40 2.03 2k91A20 GLN 15 HG3 -0.30 0.11 -0.03 -0.04 2.39 2.14 2k91A20 GLN 15 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 2k91A20 GLN 15 HE22 0.18 0.04 -0.01 -0.04 7.69 7.87 2k91A20 LEU 16 H -0.34 0.32 -0.21 -0.55 8.37 7.60 2k91A20 LEU 16 HA -1.61 0.03 0.44 -0.75 4.35 2.46 2k91A20 LEU 16 HB2 -0.20 0.27 0.25 -0.04 1.64 1.92 2k91A20 LEU 16 HB3 -0.18 -0.01 0.00 -0.04 1.64 1.41 2k91A20 LEU 16 HG 0.07 -0.00 0.04 -0.04 1.64 1.70 2k91A20 LEU 16 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.73 2k91A20 LEU 16 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2k91A20 GLU 17 H -0.19 0.30 -0.46 -0.55 8.60 7.69 2k91A20 GLU 17 HA -0.08 0.02 0.29 -0.75 4.29 3.76 2k91A20 GLU 17 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 2k91A20 GLU 17 HB3 -0.04 0.34 0.12 -0.04 1.99 2.36 2k91A20 GLU 17 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.08 2k91A20 GLU 17 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 2k91A20 ASN 18 H -0.29 0.37 -0.85 -0.55 8.53 7.22 2k91A20 ASN 18 HA -0.02 0.03 0.44 -0.75 4.76 4.46 2k91A20 ASN 18 HB2 -0.11 0.14 0.18 -0.04 2.88 3.05 2k91A20 ASN 18 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 2k91A20 ASN 18 HD21 0.15 0.01 -0.04 -0.04 7.03 7.11 2k91A20 ASN 18 HD22 0.06 -0.01 0.01 -0.04 7.74 7.77 2k91A20 TYR 19 H -0.49 0.49 -0.02 -0.55 8.29 7.72 2k91A20 TYR 19 HA -0.00 0.03 0.42 -0.75 4.56 4.25 2k91A20 TYR 19 HB2 -0.01 0.05 0.03 -0.04 3.06 3.09 2k91A20 TYR 19 HB3 -0.01 -0.06 0.13 -0.04 2.98 3.00 2k91A20 TYR 19 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.00 2k91A20 TYR 19 HE2 -0.02 -0.04 0.01 -0.04 6.85 6.75 2k91A20 CYS 20 H 0.02 0.32 -0.85 -0.55 8.50 7.44 2k91A20 CYS 20 HA 0.05 0.09 0.63 -0.75 4.58 4.60 2k91A20 CYS 20 HB2 -0.00 0.20 0.11 -0.04 2.97 3.24 2k91A20 CYS 20 HB3 0.01 -0.04 0.04 -0.04 2.97 2.95 2k91A20 ASN 21 H 0.05 0.43 -0.31 -0.55 8.53 8.16 2k91A20 ASN 21 HA 0.02 0.16 0.65 -0.75 4.76 4.83 2k91A20 ASN 21 HB2 0.02 0.10 0.16 -0.04 2.88 3.12 2k91A20 ASN 21 HB3 0.02 -0.05 0.09 -0.04 2.79 2.82 2k91A20 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2k91A20 ASN 21 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67