============================================================================= 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 8.362 1.211 7.209 -99.200 -91.000 TYR 19 0.840 -1.950 -0.896 4.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A2 GLY 1 HA2 -0.06 -0.15 0.25 -0.51 4.01 3.54 2k91A2 GLY 1 HA3 -0.04 0.04 0.21 -0.51 4.01 3.72 2k91A2 ILE 2 H -0.12 0.26 0.11 -0.55 8.25 7.94 2k91A2 ILE 2 HA -0.26 0.11 0.41 -0.75 4.18 3.69 2k91A2 ILE 2 HB -0.36 0.07 0.12 -0.04 1.89 1.67 2k91A2 ILE 2 HG12 -1.55 -0.00 0.11 -0.04 1.49 0.01 2k91A2 ILE 2 HG13 -1.21 0.07 0.02 -0.04 1.21 0.04 2k91A2 ILE 2 HG23 -0.17 -0.00 0.02 -0.04 0.93 0.74 2k91A2 ILE 2 HD13 -0.19 -0.01 -0.28 -0.04 0.88 0.35 2k91A2 VAL 3 H -0.09 0.07 -0.41 -0.55 8.24 7.26 2k91A2 VAL 3 HA -0.02 0.17 0.75 -0.75 4.13 4.27 2k91A2 VAL 3 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 2k91A2 VAL 3 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 2k91A2 VAL 3 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 2k91A2 GLU 4 H -0.04 0.32 -0.43 -0.55 8.60 7.89 2k91A2 GLU 4 HA -0.02 0.02 0.29 -0.75 4.29 3.83 2k91A2 GLU 4 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 2k91A2 GLU 4 HB3 -0.02 0.03 0.17 -0.04 1.99 2.13 2k91A2 GLU 4 HG2 -0.02 0.14 -0.02 -0.04 2.34 2.40 2k91A2 GLU 4 HG3 -0.00 -0.02 -0.34 -0.04 2.34 1.93 2k91A2 GLN 5 H -0.00 0.00 -0.94 -0.55 8.47 6.98 2k91A2 GLN 5 HA 0.00 0.15 0.88 -0.75 4.36 4.64 2k91A2 GLN 5 HB2 0.01 0.11 -0.11 -0.04 2.15 2.12 2k91A2 GLN 5 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 2k91A2 GLN 5 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.26 2k91A2 GLN 5 HG3 0.03 -0.11 0.02 -0.04 2.39 2.29 2k91A2 GLN 5 HE21 0.09 0.09 -0.00 -0.04 6.97 7.10 2k91A2 GLN 5 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.70 2k91A2 CYS 6 H 0.02 0.06 -0.03 -0.55 8.50 8.00 2k91A2 CYS 6 HA 0.00 0.03 0.13 -0.75 4.58 3.99 2k91A2 CYS 6 HB2 0.03 -0.03 0.04 -0.04 2.97 2.97 2k91A2 CYS 6 HB3 0.02 0.01 -0.02 -0.04 2.97 2.94 2k91A2 CYS 7 H 0.00 0.31 -0.57 -0.55 8.50 7.69 2k91A2 CYS 7 HA -0.00 0.01 0.47 -0.75 4.58 4.31 2k91A2 CYS 7 HB2 -0.01 0.22 -0.05 -0.04 2.97 3.09 2k91A2 CYS 7 HB3 -0.01 -0.01 -0.13 -0.04 2.97 2.78 2k91A2 THR 8 H -0.00 0.11 -0.13 -0.55 8.28 7.71 2k91A2 THR 8 HA -0.00 0.03 0.61 -0.75 4.39 4.27 2k91A2 THR 8 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 2k91A2 THR 8 HG23 -0.00 -0.01 0.22 -0.04 1.22 1.38 2k91A2 SER 9 H -0.00 0.42 0.15 -0.55 8.46 8.48 2k91A2 SER 9 HA -0.00 0.15 0.82 -0.75 4.49 4.70 2k91A2 SER 9 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 2k91A2 SER 9 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2k91A2 ILE 10 H -0.00 0.04 0.09 -0.55 8.25 7.83 2k91A2 ILE 10 HA -0.01 0.27 0.75 -0.75 4.18 4.43 2k91A2 ILE 10 HB -0.01 -0.03 -0.02 -0.04 1.89 1.79 2k91A2 ILE 10 HG12 -0.00 -0.08 0.03 -0.04 1.49 1.40 2k91A2 ILE 10 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 2k91A2 ILE 10 HG23 -0.02 0.03 0.10 -0.04 0.93 1.00 2k91A2 ILE 10 HD13 -0.01 0.06 -0.14 -0.04 0.88 0.75 2k91A2 CYS 11 H -0.04 0.25 0.18 -0.55 8.50 8.34 2k91A2 CYS 11 HA -0.05 0.13 0.50 -0.75 4.58 4.41 2k91A2 CYS 11 HB2 -0.07 -0.11 0.09 -0.04 2.97 2.84 2k91A2 CYS 11 HB3 -0.02 0.11 -0.15 -0.04 2.97 2.88 2k91A2 SER 12 H -0.24 0.19 0.14 -0.55 8.46 8.00 2k91A2 SER 12 HA -0.31 0.24 0.95 -0.75 4.49 4.61 2k91A2 SER 12 HB2 -2.84 -0.18 0.09 -0.04 3.95 0.97 2k91A2 SER 12 HB3 -0.64 0.14 0.09 -0.04 3.93 3.47 2k91A2 LEU 13 H -0.20 0.29 0.18 -0.55 8.37 8.09 2k91A2 LEU 13 HA -0.14 0.10 0.37 -0.75 4.35 3.93 2k91A2 LEU 13 HB2 -0.05 0.06 0.10 -0.04 1.64 1.71 2k91A2 LEU 13 HB3 -0.06 0.07 0.14 -0.04 1.64 1.74 2k91A2 LEU 13 HG -0.01 0.07 0.02 -0.04 1.64 1.67 2k91A2 LEU 13 HD13 -0.04 -0.08 0.11 -0.04 0.93 0.87 2k91A2 LEU 13 HD23 0.03 -0.01 -0.31 -0.04 0.89 0.56 2k91A2 TYR 14 H -0.42 0.03 -0.49 -0.55 8.29 6.86 2k91A2 TYR 14 HA -0.06 0.15 0.50 -0.75 4.56 4.40 2k91A2 TYR 14 HB2 -0.04 0.07 0.06 -0.04 3.06 3.11 2k91A2 TYR 14 HB3 -0.03 0.02 0.07 -0.04 2.98 2.99 2k91A2 TYR 14 HD2 -0.03 0.05 -0.30 -0.04 7.15 6.83 2k91A2 TYR 14 HE2 -0.02 0.05 0.00 -0.04 6.85 6.84 2k91A2 GLN 15 H -0.69 0.29 -0.19 -0.55 8.47 7.33 2k91A2 GLN 15 HA 0.06 0.12 0.53 -0.75 4.36 4.32 2k91A2 GLN 15 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 2k91A2 GLN 15 HB3 -0.28 -0.10 0.17 -0.04 2.02 1.77 2k91A2 GLN 15 HG2 -0.22 -0.41 0.16 -0.04 2.40 1.89 2k91A2 GLN 15 HG3 -0.24 0.16 -0.04 -0.04 2.39 2.23 2k91A2 GLN 15 HE21 0.11 0.05 -0.02 -0.04 6.97 7.07 2k91A2 GLN 15 HE22 -0.01 -0.12 0.00 -0.04 7.69 7.52 2k91A2 LEU 16 H -0.25 0.21 -0.43 -0.55 8.37 7.35 2k91A2 LEU 16 HA -0.95 0.09 0.43 -0.75 4.35 3.16 2k91A2 LEU 16 HB2 -0.15 0.17 0.17 -0.04 1.64 1.79 2k91A2 LEU 16 HB3 -0.13 0.01 -0.01 -0.04 1.64 1.47 2k91A2 LEU 16 HG -0.04 -0.03 -0.05 -0.04 1.64 1.48 2k91A2 LEU 16 HD13 0.22 0.01 -0.00 -0.04 0.93 1.12 2k91A2 LEU 16 HD23 -0.11 0.05 -0.20 -0.04 0.89 0.58 2k91A2 GLU 17 H -0.17 0.26 -0.48 -0.55 8.60 7.66 2k91A2 GLU 17 HA -0.09 0.02 0.30 -0.75 4.29 3.77 2k91A2 GLU 17 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 2k91A2 GLU 17 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.05 2k91A2 GLU 17 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.23 2k91A2 GLU 17 HG3 -0.04 -0.04 -0.30 -0.04 2.34 1.93 2k91A2 ASN 18 H -0.34 0.25 -0.84 -0.55 8.53 7.05 2k91A2 ASN 18 HA -0.03 0.03 0.37 -0.75 4.76 4.38 2k91A2 ASN 18 HB2 -0.16 0.12 0.15 -0.04 2.88 2.95 2k91A2 ASN 18 HB3 -0.04 -0.00 -0.01 -0.04 2.79 2.69 2k91A2 ASN 18 HD21 0.00 -0.01 0.03 -0.04 7.03 7.00 2k91A2 ASN 18 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 2k91A2 TYR 19 H -0.38 0.65 -0.59 -0.55 8.29 7.42 2k91A2 TYR 19 HA 0.00 0.14 0.79 -0.75 4.56 4.74 2k91A2 TYR 19 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 2k91A2 TYR 19 HB3 -0.00 -0.08 0.16 -0.04 2.98 3.02 2k91A2 TYR 19 HD2 -0.00 0.08 -0.40 -0.04 7.15 6.78 2k91A2 TYR 19 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 2k91A2 CYS 20 H 0.05 0.34 -0.40 -0.55 8.50 7.94 2k91A2 CYS 20 HA 0.05 0.11 0.88 -0.75 4.58 4.86 2k91A2 CYS 20 HB2 -0.00 0.29 0.13 -0.04 2.97 3.35 2k91A2 CYS 20 HB3 0.01 -0.09 0.08 -0.04 2.97 2.93 2k91A2 ASN 21 H 0.02 0.03 0.05 -0.55 8.53 8.09 2k91A2 ASN 21 HA 0.02 0.21 0.46 -0.75 4.76 4.70 2k91A2 ASN 21 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 2k91A2 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.85 2k91A2 ASN 21 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2k91A2 ASN 21 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71