============================================================================= 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 8.950 1.606 6.318 -99.200 -91.000 TYR 19 0.840 -1.975 -0.758 4.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A5 GLY 1 HA2 -0.06 -0.17 0.16 -0.51 4.01 3.43 2k91A5 GLY 1 HA3 -0.03 0.05 0.19 -0.51 4.01 3.70 2k91A5 ILE 2 H -0.12 0.26 0.11 -0.55 8.25 7.95 2k91A5 ILE 2 HA -0.18 0.17 0.61 -0.75 4.18 4.02 2k91A5 ILE 2 HB -0.24 0.06 0.09 -0.04 1.89 1.76 2k91A5 ILE 2 HG12 -1.42 -0.01 0.08 -0.04 1.49 0.10 2k91A5 ILE 2 HG13 -1.01 0.06 0.01 -0.04 1.21 0.23 2k91A5 ILE 2 HG23 -0.22 -0.03 0.08 -0.04 0.93 0.72 2k91A5 ILE 2 HD13 -0.93 -0.01 -0.28 -0.04 0.88 -0.39 2k91A5 VAL 3 H -0.15 0.15 -0.05 -0.55 8.24 7.64 2k91A5 VAL 3 HA -0.11 0.17 0.80 -0.75 4.13 4.24 2k91A5 VAL 3 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 2k91A5 VAL 3 HG13 -0.14 0.05 -0.12 -0.04 0.97 0.72 2k91A5 VAL 3 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.78 2k91A5 GLU 4 H -0.07 0.23 -0.68 -0.55 8.60 7.53 2k91A5 GLU 4 HA -0.03 0.08 0.23 -0.75 4.29 3.81 2k91A5 GLU 4 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2k91A5 GLU 4 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 2k91A5 GLU 4 HG2 -0.02 0.13 -0.11 -0.04 2.34 2.29 2k91A5 GLU 4 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.98 2k91A5 GLN 5 H -0.02 -0.02 -0.86 -0.55 8.47 7.03 2k91A5 GLN 5 HA -0.00 0.20 0.89 -0.75 4.36 4.70 2k91A5 GLN 5 HB2 0.01 0.07 0.00 -0.04 2.15 2.19 2k91A5 GLN 5 HB3 0.01 0.04 -0.00 -0.04 2.02 2.02 2k91A5 GLN 5 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 2k91A5 GLN 5 HG3 0.02 -0.18 0.08 -0.04 2.39 2.28 2k91A5 GLN 5 HE21 0.12 0.10 0.04 -0.04 6.97 7.19 2k91A5 GLN 5 HE22 0.08 -0.02 0.02 -0.04 7.69 7.72 2k91A5 CYS 6 H -0.00 -0.00 0.03 -0.55 8.50 7.98 2k91A5 CYS 6 HA -0.00 0.20 0.11 -0.75 4.58 4.14 2k91A5 CYS 6 HB2 -0.01 0.00 -0.00 -0.04 2.97 2.91 2k91A5 CYS 6 HB3 0.01 -0.00 -0.03 -0.04 2.97 2.90 2k91A5 CYS 7 H -0.02 0.69 -0.42 -0.55 8.50 8.20 2k91A5 CYS 7 HA -0.02 0.15 0.61 -0.75 4.58 4.57 2k91A5 CYS 7 HB2 -0.03 0.09 -0.16 -0.04 2.97 2.83 2k91A5 CYS 7 HB3 -0.02 0.00 -0.14 -0.04 2.97 2.77 2k91A5 THR 8 H -0.01 0.06 -0.50 -0.55 8.28 7.28 2k91A5 THR 8 HA -0.01 0.12 0.74 -0.75 4.39 4.48 2k91A5 THR 8 HB -0.01 0.27 0.19 -0.04 4.32 4.73 2k91A5 THR 8 HG23 -0.00 -0.00 0.13 -0.04 1.22 1.30 2k91A5 SER 9 H -0.00 0.53 -0.06 -0.55 8.46 8.38 2k91A5 SER 9 HA -0.00 0.15 0.73 -0.75 4.49 4.62 2k91A5 SER 9 HB2 0.00 -0.09 0.14 -0.04 3.95 3.96 2k91A5 SER 9 HB3 -0.00 0.05 0.02 -0.04 3.93 3.95 2k91A5 ILE 10 H -0.00 0.10 0.15 -0.55 8.25 7.95 2k91A5 ILE 10 HA -0.01 0.28 0.86 -0.75 4.18 4.55 2k91A5 ILE 10 HB -0.00 -0.04 -0.01 -0.04 1.89 1.80 2k91A5 ILE 10 HG12 -0.00 -0.13 -0.28 -0.04 1.49 1.04 2k91A5 ILE 10 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 2k91A5 ILE 10 HG23 -0.01 0.03 0.13 -0.04 0.93 1.04 2k91A5 ILE 10 HD13 -0.00 0.04 -0.16 -0.04 0.88 0.71 2k91A5 CYS 11 H -0.03 0.28 0.21 -0.55 8.50 8.41 2k91A5 CYS 11 HA -0.03 0.06 0.46 -0.75 4.58 4.31 2k91A5 CYS 11 HB2 -0.01 0.03 -0.34 -0.04 2.97 2.61 2k91A5 CYS 11 HB3 -0.03 0.02 -0.12 -0.04 2.97 2.80 2k91A5 SER 12 H -0.16 0.17 0.15 -0.55 8.46 8.07 2k91A5 SER 12 HA -0.33 0.24 0.93 -0.75 4.49 4.58 2k91A5 SER 12 HB2 -2.66 -0.19 0.07 -0.04 3.95 1.14 2k91A5 SER 12 HB3 -0.54 0.14 0.09 -0.04 3.93 3.57 2k91A5 LEU 13 H -0.29 0.26 0.19 -0.55 8.37 7.99 2k91A5 LEU 13 HA -0.12 0.14 0.42 -0.75 4.35 4.04 2k91A5 LEU 13 HB2 -0.04 0.08 0.10 -0.04 1.64 1.75 2k91A5 LEU 13 HB3 -0.06 0.04 0.16 -0.04 1.64 1.74 2k91A5 LEU 13 HG 0.02 0.03 -0.39 -0.04 1.64 1.26 2k91A5 LEU 13 HD13 0.03 0.02 -0.00 -0.04 0.93 0.94 2k91A5 LEU 13 HD23 0.10 -0.05 0.08 -0.04 0.89 0.97 2k91A5 TYR 14 H -0.74 0.06 -0.22 -0.55 8.29 6.83 2k91A5 TYR 14 HA -0.04 0.17 0.51 -0.75 4.56 4.45 2k91A5 TYR 14 HB2 -0.03 0.07 0.01 -0.04 3.06 3.07 2k91A5 TYR 14 HB3 -0.02 0.05 0.07 -0.04 2.98 3.04 2k91A5 TYR 14 HD2 -0.02 0.06 -0.07 -0.04 7.15 7.08 2k91A5 TYR 14 HE2 -0.01 0.06 0.03 -0.04 6.85 6.89 2k91A5 GLN 15 H -0.57 0.05 -0.32 -0.55 8.47 7.08 2k91A5 GLN 15 HA -0.02 0.13 0.50 -0.75 4.36 4.22 2k91A5 GLN 15 HB2 -0.02 0.05 0.12 -0.04 2.15 2.26 2k91A5 GLN 15 HB3 -0.18 -0.11 0.15 -0.04 2.02 1.84 2k91A5 GLN 15 HG2 -0.15 0.27 0.13 -0.04 2.40 2.60 2k91A5 GLN 15 HG3 -0.06 0.06 -0.38 -0.04 2.39 1.97 2k91A5 GLN 15 HE21 -0.06 -0.02 0.09 -0.04 6.97 6.94 2k91A5 GLN 15 HE22 0.00 0.09 0.05 -0.04 7.69 7.78 2k91A5 LEU 16 H -0.18 0.21 -0.44 -0.55 8.37 7.41 2k91A5 LEU 16 HA -0.27 0.06 0.42 -0.75 4.35 3.80 2k91A5 LEU 16 HB2 -0.07 0.14 0.19 -0.04 1.64 1.86 2k91A5 LEU 16 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2k91A5 LEU 16 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 2k91A5 LEU 16 HD13 0.28 0.00 -0.01 -0.04 0.93 1.17 2k91A5 LEU 16 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 2k91A5 GLU 17 H -0.12 0.26 -0.44 -0.55 8.60 7.75 2k91A5 GLU 17 HA -0.07 0.04 0.25 -0.75 4.29 3.75 2k91A5 GLU 17 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.08 2k91A5 GLU 17 HB3 -0.04 0.27 0.14 -0.04 1.99 2.32 2k91A5 GLU 17 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 2k91A5 GLU 17 HG3 -0.07 0.03 -0.48 -0.04 2.34 1.78 2k91A5 ASN 18 H -0.39 0.28 -0.95 -0.55 8.53 6.92 2k91A5 ASN 18 HA -0.16 -0.03 0.36 -0.75 4.76 4.18 2k91A5 ASN 18 HB2 -0.83 0.29 0.16 -0.04 2.88 2.46 2k91A5 ASN 18 HB3 -0.26 -0.06 0.04 -0.04 2.79 2.46 2k91A5 ASN 18 HD21 -0.06 -0.09 0.06 -0.04 7.03 6.91 2k91A5 ASN 18 HD22 -0.19 0.30 0.22 -0.04 7.74 8.03 2k91A5 TYR 19 H -0.65 0.73 -0.38 -0.55 8.29 7.45 2k91A5 TYR 19 HA -0.00 0.11 0.77 -0.75 4.56 4.69 2k91A5 TYR 19 HB2 -0.01 0.01 0.21 -0.04 3.06 3.23 2k91A5 TYR 19 HB3 -0.00 -0.05 0.12 -0.04 2.98 3.01 2k91A5 TYR 19 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 2k91A5 TYR 19 HE2 -0.02 -0.06 -0.01 -0.04 6.85 6.72 2k91A5 CYS 20 H 0.01 0.14 -0.36 -0.55 8.50 7.75 2k91A5 CYS 20 HA 0.04 0.17 0.90 -0.75 4.58 4.94 2k91A5 CYS 20 HB2 -0.01 0.19 0.08 -0.04 2.97 3.19 2k91A5 CYS 20 HB3 0.00 -0.08 0.00 -0.04 2.97 2.86 2k91A5 ASN 21 H 0.02 -0.01 0.04 -0.55 8.53 8.03 2k91A5 ASN 21 HA 0.01 0.17 0.47 -0.75 4.76 4.65 2k91A5 ASN 21 HB2 0.02 0.03 0.11 -0.04 2.88 3.00 2k91A5 ASN 21 HB3 0.01 0.01 0.08 -0.04 2.79 2.84 2k91A5 ASN 21 HD21 0.00 0.05 -0.12 -0.04 7.03 6.92 2k91A5 ASN 21 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65