============================================================================= 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 8.579 0.932 6.938 -99.200 -91.000 TYR 19 0.840 -1.366 -0.215 3.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A6 GLY 1 HA2 -0.06 0.05 0.16 -0.51 4.01 3.65 2k91A6 GLY 1 HA3 -0.06 -0.06 0.20 -0.51 4.01 3.58 2k91A6 ILE 2 H -0.13 0.11 0.14 -0.55 8.25 7.82 2k91A6 ILE 2 HA -0.22 0.26 0.81 -0.75 4.18 4.27 2k91A6 ILE 2 HB -0.22 0.02 0.08 -0.04 1.89 1.74 2k91A6 ILE 2 HG12 -0.27 0.06 0.05 -0.04 1.49 1.28 2k91A6 ILE 2 HG13 -0.74 0.04 0.05 -0.04 1.21 0.52 2k91A6 ILE 2 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2k91A6 ILE 2 HD13 -0.97 -0.00 0.12 -0.04 0.88 -0.01 2k91A6 VAL 3 H -0.14 0.07 0.03 -0.55 8.24 7.66 2k91A6 VAL 3 HA -0.10 0.18 0.79 -0.75 4.13 4.25 2k91A6 VAL 3 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 2k91A6 VAL 3 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 2k91A6 VAL 3 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 2k91A6 GLU 4 H -0.08 0.18 -0.51 -0.55 8.60 7.64 2k91A6 GLU 4 HA -0.03 0.06 0.27 -0.75 4.29 3.83 2k91A6 GLU 4 HB2 -0.02 0.01 -0.05 -0.04 2.09 1.99 2k91A6 GLU 4 HB3 -0.03 0.11 0.04 -0.04 1.99 2.06 2k91A6 GLU 4 HG2 -0.06 0.20 -0.23 -0.04 2.34 2.20 2k91A6 GLU 4 HG3 -0.04 -0.20 -0.17 -0.04 2.34 1.89 2k91A6 GLN 5 H -0.03 -0.03 -0.82 -0.55 8.47 7.05 2k91A6 GLN 5 HA -0.01 0.19 0.88 -0.75 4.36 4.67 2k91A6 GLN 5 HB2 0.01 0.08 -0.08 -0.04 2.15 2.12 2k91A6 GLN 5 HB3 0.00 0.04 -0.03 -0.04 2.02 1.99 2k91A6 GLN 5 HG2 -0.02 -0.04 -0.09 -0.04 2.40 2.22 2k91A6 GLN 5 HG3 0.01 -0.13 0.05 -0.04 2.39 2.28 2k91A6 GLN 5 HE21 0.02 0.07 0.01 -0.04 6.97 7.03 2k91A6 GLN 5 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 2k91A6 CYS 6 H 0.01 0.03 0.00 -0.55 8.50 7.99 2k91A6 CYS 6 HA 0.02 0.17 -0.02 -0.75 4.58 3.99 2k91A6 CYS 6 HB2 0.05 -0.07 0.05 -0.04 2.97 2.95 2k91A6 CYS 6 HB3 0.06 -0.00 -0.07 -0.04 2.97 2.92 2k91A6 CYS 7 H -0.01 0.33 -0.37 -0.55 8.50 7.91 2k91A6 CYS 7 HA 0.00 0.01 0.41 -0.75 4.58 4.25 2k91A6 CYS 7 HB2 -0.02 0.21 -0.01 -0.04 2.97 3.12 2k91A6 CYS 7 HB3 -0.01 0.00 -0.12 -0.04 2.97 2.80 2k91A6 THR 8 H -0.01 0.10 -0.23 -0.55 8.28 7.59 2k91A6 THR 8 HA -0.00 0.00 0.53 -0.75 4.39 4.17 2k91A6 THR 8 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 2k91A6 THR 8 HG23 -0.00 -0.00 0.22 -0.04 1.22 1.39 2k91A6 SER 9 H -0.00 0.79 0.09 -0.55 8.46 8.79 2k91A6 SER 9 HA -0.00 0.12 0.80 -0.75 4.49 4.66 2k91A6 SER 9 HB2 0.00 -0.11 0.13 -0.04 3.95 3.93 2k91A6 SER 9 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2k91A6 ILE 10 H -0.00 -0.01 0.09 -0.55 8.25 7.78 2k91A6 ILE 10 HA -0.01 0.25 0.64 -0.75 4.18 4.31 2k91A6 ILE 10 HB -0.01 -0.05 -0.00 -0.04 1.89 1.79 2k91A6 ILE 10 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.45 2k91A6 ILE 10 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.18 2k91A6 ILE 10 HG23 -0.01 0.02 0.10 -0.04 0.93 1.00 2k91A6 ILE 10 HD13 -0.00 0.04 -0.06 -0.04 0.88 0.82 2k91A6 CYS 11 H -0.03 0.24 0.19 -0.55 8.50 8.35 2k91A6 CYS 11 HA -0.04 0.08 0.52 -0.75 4.58 4.38 2k91A6 CYS 11 HB2 -0.00 0.06 -0.23 -0.04 2.97 2.76 2k91A6 CYS 11 HB3 -0.04 -0.01 -0.13 -0.04 2.97 2.74 2k91A6 SER 12 H -0.21 0.17 0.13 -0.55 8.46 8.01 2k91A6 SER 12 HA -0.29 0.18 0.74 -0.75 4.49 4.36 2k91A6 SER 12 HB2 -2.72 -0.18 0.08 -0.04 3.95 1.08 2k91A6 SER 12 HB3 -0.55 0.13 0.11 -0.04 3.93 3.58 2k91A6 LEU 13 H -0.21 0.26 0.22 -0.55 8.37 8.09 2k91A6 LEU 13 HA -0.16 0.11 0.35 -0.75 4.35 3.90 2k91A6 LEU 13 HB2 -0.05 0.06 0.06 -0.04 1.64 1.66 2k91A6 LEU 13 HB3 -0.07 0.08 0.15 -0.04 1.64 1.76 2k91A6 LEU 13 HG -0.01 -0.17 0.05 -0.04 1.64 1.47 2k91A6 LEU 13 HD13 0.02 0.03 -0.02 -0.04 0.93 0.91 2k91A6 LEU 13 HD23 -0.02 0.02 0.12 -0.04 0.89 0.98 2k91A6 TYR 14 H -0.41 0.04 -0.33 -0.55 8.29 7.03 2k91A6 TYR 14 HA -0.06 0.15 0.48 -0.75 4.56 4.38 2k91A6 TYR 14 HB2 -0.04 0.08 0.03 -0.04 3.06 3.09 2k91A6 TYR 14 HB3 -0.03 0.02 0.07 -0.04 2.98 3.00 2k91A6 TYR 14 HD2 -0.03 0.06 -0.25 -0.04 7.15 6.89 2k91A6 TYR 14 HE2 -0.01 0.05 0.01 -0.04 6.85 6.86 2k91A6 GLN 15 H -0.87 0.10 -0.26 -0.55 8.47 6.90 2k91A6 GLN 15 HA 0.06 0.13 0.49 -0.75 4.36 4.29 2k91A6 GLN 15 HB2 0.02 0.05 0.12 -0.04 2.15 2.29 2k91A6 GLN 15 HB3 -0.42 -0.12 0.18 -0.04 2.02 1.62 2k91A6 GLN 15 HG2 -0.13 -0.25 0.10 -0.04 2.40 2.07 2k91A6 GLN 15 HG3 -0.22 0.16 -0.12 -0.04 2.39 2.17 2k91A6 GLN 15 HE21 0.09 -0.06 0.00 -0.04 6.97 6.97 2k91A6 GLN 15 HE22 0.21 0.05 -0.01 -0.04 7.69 7.90 2k91A6 LEU 16 H -0.33 0.37 -0.27 -0.55 8.37 7.60 2k91A6 LEU 16 HA -1.55 0.05 0.38 -0.75 4.35 2.48 2k91A6 LEU 16 HB2 -0.24 0.11 0.15 -0.04 1.64 1.62 2k91A6 LEU 16 HB3 -0.28 0.01 -0.04 -0.04 1.64 1.28 2k91A6 LEU 16 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 2k91A6 LEU 16 HD13 -0.11 0.02 -0.20 -0.04 0.93 0.60 2k91A6 LEU 16 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2k91A6 GLU 17 H -0.22 0.29 -0.44 -0.55 8.60 7.69 2k91A6 GLU 17 HA -0.12 0.01 0.33 -0.75 4.29 3.75 2k91A6 GLU 17 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.07 2k91A6 GLU 17 HB3 -0.04 0.27 0.14 -0.04 1.99 2.31 2k91A6 GLU 17 HG2 -0.02 0.04 -0.20 -0.04 2.34 2.12 2k91A6 GLU 17 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 2k91A6 ASN 18 H -0.28 0.35 -0.91 -0.55 8.53 7.14 2k91A6 ASN 18 HA 0.00 0.02 0.38 -0.75 4.76 4.42 2k91A6 ASN 18 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.00 2k91A6 ASN 18 HB3 0.09 0.01 0.05 -0.04 2.79 2.90 2k91A6 ASN 18 HD21 0.08 -0.03 0.05 -0.04 7.03 7.09 2k91A6 ASN 18 HD22 0.07 -0.04 0.03 -0.04 7.74 7.76 2k91A6 TYR 19 H -0.38 0.66 -0.34 -0.55 8.29 7.68 2k91A6 TYR 19 HA 0.00 0.06 0.55 -0.75 4.56 4.41 2k91A6 TYR 19 HB2 -0.00 0.00 0.02 -0.04 3.06 3.04 2k91A6 TYR 19 HB3 -0.00 -0.10 0.14 -0.04 2.98 2.98 2k91A6 TYR 19 HD2 -0.01 -0.02 -0.19 -0.04 7.15 6.89 2k91A6 TYR 19 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 2k91A6 CYS 20 H 0.04 0.36 -0.61 -0.55 8.50 7.74 2k91A6 CYS 20 HA 0.05 0.02 0.50 -0.75 4.58 4.39 2k91A6 CYS 20 HB2 0.01 0.16 0.07 -0.04 2.97 3.17 2k91A6 CYS 20 HB3 0.02 -0.19 0.17 -0.04 2.97 2.92 2k91A6 ASN 21 H 0.02 0.02 0.05 -0.55 8.53 8.07 2k91A6 ASN 21 HA 0.02 0.12 0.21 -0.75 4.76 4.36 2k91A6 ASN 21 HB2 0.01 -0.01 0.08 -0.04 2.88 2.93 2k91A6 ASN 21 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2k91A6 ASN 21 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2k91A6 ASN 21 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71