============================================================================= 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 8.715 1.434 6.566 -99.200 -91.000 TYR 19 0.840 -1.669 -0.789 4.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A19 GLY 1 HA2 -0.05 -0.17 0.18 -0.51 4.01 3.45 2k91A19 GLY 1 HA3 -0.04 0.06 0.19 -0.51 4.01 3.72 2k91A19 ILE 2 H -0.11 0.29 0.11 -0.55 8.25 7.99 2k91A19 ILE 2 HA -0.21 0.11 0.44 -0.75 4.18 3.78 2k91A19 ILE 2 HB -0.28 0.06 0.12 -0.04 1.89 1.75 2k91A19 ILE 2 HG12 -1.08 0.05 -0.01 -0.04 1.49 0.41 2k91A19 ILE 2 HG13 -0.97 -0.04 -0.19 -0.04 1.21 -0.03 2k91A19 ILE 2 HG23 -0.19 -0.04 0.04 -0.04 0.93 0.69 2k91A19 ILE 2 HD13 -0.78 0.00 0.05 -0.04 0.88 0.11 2k91A19 VAL 3 H -0.10 0.13 -0.20 -0.55 8.24 7.51 2k91A19 VAL 3 HA -0.04 0.16 0.75 -0.75 4.13 4.25 2k91A19 VAL 3 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 2k91A19 VAL 3 HG13 -0.06 0.03 -0.14 -0.04 0.97 0.76 2k91A19 VAL 3 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.74 2k91A19 GLU 4 H -0.05 0.20 -0.60 -0.55 8.60 7.61 2k91A19 GLU 4 HA -0.02 0.03 0.27 -0.75 4.29 3.81 2k91A19 GLU 4 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 2k91A19 GLU 4 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 2k91A19 GLU 4 HG2 -0.03 0.21 0.07 -0.04 2.34 2.55 2k91A19 GLU 4 HG3 -0.02 -0.29 -0.13 -0.04 2.34 1.85 2k91A19 GLN 5 H -0.01 -0.01 -0.91 -0.55 8.47 7.00 2k91A19 GLN 5 HA -0.00 0.22 0.83 -0.75 4.36 4.65 2k91A19 GLN 5 HB2 0.01 0.06 -0.07 -0.04 2.15 2.10 2k91A19 GLN 5 HB3 0.00 0.04 -0.04 -0.04 2.02 1.98 2k91A19 GLN 5 HG2 -0.00 -0.02 -0.09 -0.04 2.40 2.25 2k91A19 GLN 5 HG3 0.02 -0.12 0.05 -0.04 2.39 2.30 2k91A19 GLN 5 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2k91A19 GLN 5 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 2k91A19 CYS 6 H 0.02 0.08 0.00 -0.55 8.50 8.05 2k91A19 CYS 6 HA 0.01 0.12 -0.06 -0.75 4.58 3.89 2k91A19 CYS 6 HB2 0.04 -0.03 0.03 -0.04 2.97 2.96 2k91A19 CYS 6 HB3 0.03 -0.01 -0.07 -0.04 2.97 2.87 2k91A19 CYS 7 H -0.00 0.38 -0.46 -0.55 8.50 7.87 2k91A19 CYS 7 HA -0.00 0.03 0.45 -0.75 4.58 4.31 2k91A19 CYS 7 HB2 -0.01 0.23 -0.04 -0.04 2.97 3.10 2k91A19 CYS 7 HB3 -0.01 0.00 -0.13 -0.04 2.97 2.79 2k91A19 THR 8 H -0.00 0.18 -0.18 -0.55 8.28 7.73 2k91A19 THR 8 HA -0.00 0.05 0.60 -0.75 4.39 4.28 2k91A19 THR 8 HB -0.00 -0.06 0.10 -0.04 4.32 4.31 2k91A19 THR 8 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 2k91A19 SER 9 H -0.00 0.48 -0.50 -0.55 8.46 7.90 2k91A19 SER 9 HA -0.00 0.09 0.66 -0.75 4.49 4.48 2k91A19 SER 9 HB2 0.00 -0.11 0.08 -0.04 3.95 3.88 2k91A19 SER 9 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2k91A19 ILE 10 H -0.00 0.04 0.10 -0.55 8.25 7.84 2k91A19 ILE 10 HA -0.01 0.24 0.78 -0.75 4.18 4.43 2k91A19 ILE 10 HB -0.01 -0.03 0.00 -0.04 1.89 1.81 2k91A19 ILE 10 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.43 2k91A19 ILE 10 HG13 -0.00 -0.00 0.02 -0.04 1.21 1.18 2k91A19 ILE 10 HG23 -0.02 0.00 0.10 -0.04 0.93 0.98 2k91A19 ILE 10 HD13 -0.00 0.03 -0.09 -0.04 0.88 0.77 2k91A19 CYS 11 H -0.04 0.25 0.22 -0.55 8.50 8.38 2k91A19 CYS 11 HA -0.06 0.12 0.55 -0.75 4.58 4.43 2k91A19 CYS 11 HB2 -0.02 0.06 -0.19 -0.04 2.97 2.78 2k91A19 CYS 11 HB3 -0.07 -0.06 -0.05 -0.04 2.97 2.75 2k91A19 SER 12 H -0.25 0.19 0.13 -0.55 8.46 7.99 2k91A19 SER 12 HA -0.31 0.25 0.96 -0.75 4.49 4.63 2k91A19 SER 12 HB2 -2.91 -0.19 0.11 -0.04 3.95 0.92 2k91A19 SER 12 HB3 -0.68 0.15 0.09 -0.04 3.93 3.45 2k91A19 LEU 13 H -0.19 0.31 0.16 -0.55 8.37 8.10 2k91A19 LEU 13 HA -0.13 0.09 0.33 -0.75 4.35 3.88 2k91A19 LEU 13 HB2 -0.05 0.06 0.09 -0.04 1.64 1.71 2k91A19 LEU 13 HB3 -0.06 0.07 0.13 -0.04 1.64 1.74 2k91A19 LEU 13 HG -0.01 0.07 0.01 -0.04 1.64 1.67 2k91A19 LEU 13 HD13 -0.04 -0.08 0.10 -0.04 0.93 0.86 2k91A19 LEU 13 HD23 0.03 -0.01 -0.32 -0.04 0.89 0.56 2k91A19 TYR 14 H -0.43 -0.01 -0.66 -0.55 8.29 6.64 2k91A19 TYR 14 HA -0.06 0.16 0.55 -0.75 4.56 4.46 2k91A19 TYR 14 HB2 -0.04 0.06 0.05 -0.04 3.06 3.10 2k91A19 TYR 14 HB3 -0.03 0.02 0.05 -0.04 2.98 2.98 2k91A19 TYR 14 HD2 -0.03 0.05 -0.28 -0.04 7.15 6.85 2k91A19 TYR 14 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 2k91A19 GLN 15 H -0.75 0.29 -0.04 -0.55 8.47 7.43 2k91A19 GLN 15 HA 0.06 0.12 0.54 -0.75 4.36 4.33 2k91A19 GLN 15 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 2k91A19 GLN 15 HB3 -0.34 -0.09 0.19 -0.04 2.02 1.75 2k91A19 GLN 15 HG2 -0.25 0.18 0.08 -0.04 2.40 2.37 2k91A19 GLN 15 HG3 -0.11 0.05 -0.36 -0.04 2.39 1.92 2k91A19 GLN 15 HE21 0.07 0.05 -0.01 -0.04 6.97 7.05 2k91A19 GLN 15 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 2k91A19 LEU 16 H -0.26 0.27 -0.40 -0.55 8.37 7.43 2k91A19 LEU 16 HA -0.98 0.09 0.44 -0.75 4.35 3.15 2k91A19 LEU 16 HB2 -0.16 0.09 0.10 -0.04 1.64 1.63 2k91A19 LEU 16 HB3 -0.14 0.03 -0.03 -0.04 1.64 1.46 2k91A19 LEU 16 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 2k91A19 LEU 16 HD13 0.23 0.01 -0.03 -0.04 0.93 1.09 2k91A19 LEU 16 HD23 -0.12 0.06 -0.25 -0.04 0.89 0.54 2k91A19 GLU 17 H -0.18 0.26 -0.47 -0.55 8.60 7.66 2k91A19 GLU 17 HA -0.10 0.05 0.28 -0.75 4.29 3.77 2k91A19 GLU 17 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 2k91A19 GLU 17 HB3 -0.04 0.02 0.16 -0.04 1.99 2.09 2k91A19 GLU 17 HG2 -0.07 0.00 0.00 -0.04 2.34 2.23 2k91A19 GLU 17 HG3 -0.04 -0.07 -0.31 -0.04 2.34 1.88 2k91A19 ASN 18 H -0.35 0.24 -0.88 -0.55 8.53 6.99 2k91A19 ASN 18 HA -0.03 -0.00 0.35 -0.75 4.76 4.31 2k91A19 ASN 18 HB2 -0.17 0.17 0.13 -0.04 2.88 2.97 2k91A19 ASN 18 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 2k91A19 ASN 18 HD21 0.13 -0.02 0.19 -0.04 7.03 7.29 2k91A19 ASN 18 HD22 0.07 -0.02 0.08 -0.04 7.74 7.82 2k91A19 TYR 19 H -0.42 0.71 -0.64 -0.55 8.29 7.39 2k91A19 TYR 19 HA 0.00 0.10 0.79 -0.75 4.56 4.70 2k91A19 TYR 19 HB2 -0.00 0.04 0.17 -0.04 3.06 3.22 2k91A19 TYR 19 HB3 -0.00 -0.06 0.14 -0.04 2.98 3.02 2k91A19 TYR 19 HD2 -0.00 0.05 -0.39 -0.04 7.15 6.76 2k91A19 TYR 19 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.71 2k91A19 CYS 20 H 0.06 0.18 -0.42 -0.55 8.50 7.77 2k91A19 CYS 20 HA 0.05 0.19 0.88 -0.75 4.58 4.94 2k91A19 CYS 20 HB2 0.00 0.20 0.08 -0.04 2.97 3.21 2k91A19 CYS 20 HB3 0.01 -0.06 0.08 -0.04 2.97 2.96 2k91A19 ASN 21 H 0.06 0.03 -0.04 -0.55 8.53 8.03 2k91A19 ASN 21 HA 0.02 0.22 0.63 -0.75 4.76 4.88 2k91A19 ASN 21 HB2 0.04 0.06 0.11 -0.04 2.88 3.04 2k91A19 ASN 21 HB3 0.02 0.00 0.07 -0.04 2.79 2.85 2k91A19 ASN 21 HD21 0.02 -0.12 -0.23 -0.04 7.03 6.67 2k91A19 ASN 21 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62