============================================================================= 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 10.018 0.970 6.070 -99.200 -91.000 TYR 19 0.840 -1.729 -0.451 4.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A1 GLY 1 HA2 -0.05 -0.23 0.20 -0.51 4.01 3.42 2k91A1 GLY 1 HA3 -0.03 0.06 0.19 -0.51 4.01 3.72 2k91A1 ILE 2 H -0.11 0.19 0.14 -0.55 8.25 7.92 2k91A1 ILE 2 HA -0.18 0.23 0.82 -0.75 4.18 4.30 2k91A1 ILE 2 HB -0.27 0.07 0.03 -0.04 1.89 1.68 2k91A1 ILE 2 HG12 -1.42 0.01 0.10 -0.04 1.49 0.13 2k91A1 ILE 2 HG13 -1.18 0.05 -0.00 -0.04 1.21 0.04 2k91A1 ILE 2 HG23 -0.20 -0.02 0.04 -0.04 0.93 0.71 2k91A1 ILE 2 HD13 -0.62 -0.01 -0.27 -0.04 0.88 -0.06 2k91A1 VAL 3 H -0.11 0.07 0.08 -0.55 8.24 7.73 2k91A1 VAL 3 HA -0.08 0.18 0.78 -0.75 4.13 4.26 2k91A1 VAL 3 HB -0.05 0.03 -0.01 -0.04 2.12 2.06 2k91A1 VAL 3 HG13 -0.10 0.03 -0.10 -0.04 0.97 0.76 2k91A1 VAL 3 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 2k91A1 GLU 4 H -0.05 0.03 -0.23 -0.55 8.60 7.81 2k91A1 GLU 4 HA -0.02 0.08 0.24 -0.75 4.29 3.84 2k91A1 GLU 4 HB2 -0.01 0.05 -0.04 -0.04 2.09 2.05 2k91A1 GLU 4 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 2k91A1 GLU 4 HG2 -0.03 0.02 -0.34 -0.04 2.34 1.94 2k91A1 GLU 4 HG3 -0.02 -0.17 -0.27 -0.04 2.34 1.84 2k91A1 GLN 5 H -0.02 -0.03 -0.97 -0.55 8.47 6.90 2k91A1 GLN 5 HA -0.00 0.20 0.91 -0.75 4.36 4.72 2k91A1 GLN 5 HB2 0.02 0.08 -0.02 -0.04 2.15 2.18 2k91A1 GLN 5 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2k91A1 GLN 5 HG2 0.01 0.01 -0.12 -0.04 2.40 2.26 2k91A1 GLN 5 HG3 0.01 -0.13 -0.02 -0.04 2.39 2.21 2k91A1 GLN 5 HE21 0.07 0.08 0.00 -0.04 6.97 7.08 2k91A1 GLN 5 HE22 0.08 -0.01 0.02 -0.04 7.69 7.73 2k91A1 CYS 6 H 0.01 0.12 0.01 -0.55 8.50 8.09 2k91A1 CYS 6 HA 0.01 0.04 0.05 -0.75 4.58 3.93 2k91A1 CYS 6 HB2 0.00 0.00 0.02 -0.04 2.97 2.96 2k91A1 CYS 6 HB3 0.03 0.00 -0.02 -0.04 2.97 2.94 2k91A1 CYS 7 H -0.01 0.58 -0.58 -0.55 8.50 7.93 2k91A1 CYS 7 HA -0.01 0.11 0.54 -0.75 4.58 4.46 2k91A1 CYS 7 HB2 -0.02 0.12 -0.14 -0.04 2.97 2.89 2k91A1 CYS 7 HB3 -0.02 -0.00 -0.10 -0.04 2.97 2.81 2k91A1 THR 8 H -0.01 0.50 -0.37 -0.55 8.28 7.86 2k91A1 THR 8 HA -0.00 0.16 0.94 -0.75 4.39 4.73 2k91A1 THR 8 HB -0.01 -0.02 -0.02 -0.04 4.32 4.23 2k91A1 THR 8 HG23 -0.00 -0.05 0.23 -0.04 1.22 1.35 2k91A1 SER 9 H -0.00 0.54 0.15 -0.55 8.46 8.60 2k91A1 SER 9 HA -0.00 0.19 0.89 -0.75 4.49 4.81 2k91A1 SER 9 HB2 0.00 -0.07 0.17 -0.04 3.95 4.01 2k91A1 SER 9 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2k91A1 ILE 10 H 0.00 0.13 0.13 -0.55 8.25 7.96 2k91A1 ILE 10 HA -0.00 0.26 0.70 -0.75 4.18 4.39 2k91A1 ILE 10 HB -0.00 -0.06 -0.07 -0.04 1.89 1.72 2k91A1 ILE 10 HG12 -0.00 -0.20 -0.69 -0.04 1.49 0.55 2k91A1 ILE 10 HG13 -0.00 -0.03 -0.13 -0.04 1.21 1.01 2k91A1 ILE 10 HG23 -0.02 0.02 0.08 -0.04 0.93 0.97 2k91A1 ILE 10 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.84 2k91A1 CYS 11 H -0.02 0.27 0.16 -0.55 8.50 8.36 2k91A1 CYS 11 HA -0.02 0.08 0.61 -0.75 4.58 4.50 2k91A1 CYS 11 HB2 0.01 0.01 -0.09 -0.04 2.97 2.86 2k91A1 CYS 11 HB3 0.00 0.04 -0.06 -0.04 2.97 2.91 2k91A1 SER 12 H -0.09 0.15 0.13 -0.55 8.46 8.11 2k91A1 SER 12 HA -0.32 0.15 0.63 -0.75 4.49 4.19 2k91A1 SER 12 HB2 -1.30 -0.15 0.02 -0.04 3.95 2.48 2k91A1 SER 12 HB3 -0.27 0.11 0.11 -0.04 3.93 3.83 2k91A1 LEU 13 H -0.48 0.22 0.22 -0.55 8.37 7.78 2k91A1 LEU 13 HA -0.16 0.14 0.39 -0.75 4.35 3.97 2k91A1 LEU 13 HB2 -0.12 0.08 0.17 -0.04 1.64 1.73 2k91A1 LEU 13 HB3 -0.18 -0.06 0.17 -0.04 1.64 1.53 2k91A1 LEU 13 HG -0.06 0.02 0.03 -0.04 1.64 1.60 2k91A1 LEU 13 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 2k91A1 LEU 13 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 2k91A1 TYR 14 H -1.06 0.10 -0.10 -0.55 8.29 6.69 2k91A1 TYR 14 HA -0.04 0.11 0.38 -0.75 4.56 4.26 2k91A1 TYR 14 HB2 -0.04 0.07 -0.04 -0.04 3.06 3.01 2k91A1 TYR 14 HB3 -0.03 0.06 0.09 -0.04 2.98 3.06 2k91A1 TYR 14 HD2 -0.02 0.06 -0.02 -0.04 7.15 7.13 2k91A1 TYR 14 HE2 -0.01 0.05 0.03 -0.04 6.85 6.88 2k91A1 GLN 15 H -0.30 0.09 -0.70 -0.55 8.47 7.01 2k91A1 GLN 15 HA -0.05 0.10 0.49 -0.75 4.36 4.15 2k91A1 GLN 15 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 2k91A1 GLN 15 HB3 -0.07 -0.15 0.13 -0.04 2.02 1.89 2k91A1 GLN 15 HG2 -0.07 -0.40 0.11 -0.04 2.40 2.00 2k91A1 GLN 15 HG3 -0.12 0.22 -0.12 -0.04 2.39 2.33 2k91A1 GLN 15 HE21 0.02 -0.04 0.04 -0.04 6.97 6.96 2k91A1 GLN 15 HE22 0.11 0.04 0.01 -0.04 7.69 7.81 2k91A1 LEU 16 H -0.18 0.39 -0.24 -0.55 8.37 7.80 2k91A1 LEU 16 HA -0.47 0.04 0.42 -0.75 4.35 3.59 2k91A1 LEU 16 HB2 -0.09 0.25 0.24 -0.04 1.64 1.99 2k91A1 LEU 16 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.54 2k91A1 LEU 16 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 2k91A1 LEU 16 HD13 0.25 -0.00 0.01 -0.04 0.93 1.15 2k91A1 LEU 16 HD23 -0.01 0.05 -0.19 -0.04 0.89 0.70 2k91A1 GLU 17 H -0.14 0.29 -0.44 -0.55 8.60 7.76 2k91A1 GLU 17 HA -0.08 0.03 0.26 -0.75 4.29 3.75 2k91A1 GLU 17 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 2k91A1 GLU 17 HB3 -0.05 0.33 0.12 -0.04 1.99 2.35 2k91A1 GLU 17 HG2 -0.05 0.02 -0.22 -0.04 2.34 2.06 2k91A1 GLU 17 HG3 -0.04 -0.06 0.00 -0.04 2.34 2.20 2k91A1 ASN 18 H -0.41 0.35 -0.86 -0.55 8.53 7.07 2k91A1 ASN 18 HA -0.12 -0.00 0.39 -0.75 4.76 4.28 2k91A1 ASN 18 HB2 -0.52 0.41 0.19 -0.04 2.88 2.92 2k91A1 ASN 18 HB3 -0.19 -0.04 0.01 -0.04 2.79 2.52 2k91A1 ASN 18 HD21 -0.03 0.01 0.07 -0.04 7.03 7.04 2k91A1 ASN 18 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.69 2k91A1 TYR 19 H -0.51 0.72 -0.47 -0.55 8.29 7.47 2k91A1 TYR 19 HA 0.00 0.13 0.79 -0.75 4.56 4.73 2k91A1 TYR 19 HB2 -0.00 0.03 0.19 -0.04 3.06 3.23 2k91A1 TYR 19 HB3 -0.00 -0.06 0.13 -0.04 2.98 3.01 2k91A1 TYR 19 HD2 -0.01 0.06 -0.18 -0.04 7.15 6.98 2k91A1 TYR 19 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 2k91A1 CYS 20 H 0.03 0.16 -0.37 -0.55 8.50 7.77 2k91A1 CYS 20 HA 0.04 0.18 0.89 -0.75 4.58 4.94 2k91A1 CYS 20 HB2 -0.00 0.03 0.03 -0.04 2.97 2.99 2k91A1 CYS 20 HB3 0.01 -0.06 0.05 -0.04 2.97 2.93 2k91A1 ASN 21 H 0.02 0.11 0.02 -0.55 8.53 8.14 2k91A1 ASN 21 HA 0.02 0.26 0.75 -0.75 4.76 5.03 2k91A1 ASN 21 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 2k91A1 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 2k91A1 ASN 21 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2k91A1 ASN 21 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.66