============================================================================= 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 14.063 15.633 6.203 -99.200 -91.000 TYR 19 0.840 6.692 19.673 12.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrxA1 GLY 1 HA2 0.13 0.08 0.15 -0.51 4.01 3.86 2wrxA1 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.67 2wrxA1 ILE 2 H -0.35 0.19 0.10 -0.55 8.25 7.63 2wrxA1 ILE 2 HA -0.56 0.10 0.19 -0.75 4.18 3.16 2wrxA1 ILE 2 HB -1.55 0.08 0.09 -0.04 1.89 0.47 2wrxA1 ILE 2 HG12 -0.27 -0.04 -0.06 -0.04 1.49 1.08 2wrxA1 ILE 2 HG13 -0.55 0.02 0.01 -0.04 1.21 0.65 2wrxA1 ILE 2 HG23 -0.26 0.01 -0.04 -0.04 0.93 0.60 2wrxA1 ILE 2 HD13 -0.20 0.02 -0.01 -0.04 0.88 0.64 2wrxA1 VAL 3 H -0.13 0.10 -0.20 -0.55 8.24 7.47 2wrxA1 VAL 3 HA -0.08 0.13 0.59 -0.75 4.13 4.02 2wrxA1 VAL 3 HB -0.05 0.01 0.07 -0.04 2.12 2.12 2wrxA1 VAL 3 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 2wrxA1 VAL 3 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 2wrxA1 GLU 4 H -0.04 0.22 -0.15 -0.55 8.60 8.08 2wrxA1 GLU 4 HA -0.01 0.00 0.36 -0.75 4.29 3.89 2wrxA1 GLU 4 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 2wrxA1 GLU 4 HB3 0.01 0.22 0.10 -0.04 1.99 2.27 2wrxA1 GLU 4 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 2wrxA1 GLU 4 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2wrxA1 GLN 5 H -0.02 0.49 -0.23 -0.55 8.47 8.17 2wrxA1 GLN 5 HA 0.03 0.07 0.30 -0.75 4.36 4.00 2wrxA1 GLN 5 HB2 0.06 0.01 -0.04 -0.04 2.15 2.14 2wrxA1 GLN 5 HB3 0.09 -0.08 -0.14 -0.04 2.02 1.84 2wrxA1 GLN 5 HG2 0.07 -0.03 -0.07 -0.04 2.40 2.33 2wrxA1 GLN 5 HG3 0.07 0.13 -0.04 -0.04 2.39 2.52 2wrxA1 GLN 5 HE21 0.12 -0.02 -0.06 -0.04 6.97 6.97 2wrxA1 GLN 5 HE22 0.11 0.05 -0.05 -0.04 7.69 7.76 2wrxA1 CYS 6 H -0.04 0.46 -0.14 -0.55 8.50 8.24 2wrxA1 CYS 6 HA 0.01 0.08 0.76 -0.75 4.58 4.67 2wrxA1 CYS 6 HB2 -0.06 0.15 0.08 -0.04 2.97 3.10 2wrxA1 CYS 6 HB3 -0.02 -0.03 0.04 -0.04 2.97 2.92 2wrxA1 CYS 7 H -0.03 0.31 0.08 -0.55 8.50 8.31 2wrxA1 CYS 7 HA -0.01 0.15 0.85 -0.75 4.58 4.82 2wrxA1 CYS 7 HB2 -0.03 -0.08 0.05 -0.04 2.97 2.87 2wrxA1 CYS 7 HB3 -0.03 0.05 0.25 -0.04 2.97 3.20 2wrxA1 THR 8 H -0.01 0.43 0.20 -0.55 8.28 8.34 2wrxA1 THR 8 HA -0.01 0.00 0.49 -0.75 4.39 4.12 2wrxA1 THR 8 HB -0.00 0.16 0.25 -0.04 4.32 4.68 2wrxA1 THR 8 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 2wrxA1 SER 9 H 0.00 0.32 -0.15 -0.55 8.46 8.09 2wrxA1 SER 9 HA 0.01 0.13 0.74 -0.75 4.49 4.61 2wrxA1 SER 9 HB2 0.01 0.13 0.05 -0.04 3.95 4.11 2wrxA1 SER 9 HB3 0.01 -0.11 0.15 -0.04 3.93 3.95 2wrxA1 ILE 10 H 0.01 0.09 0.13 -0.55 8.25 7.93 2wrxA1 ILE 10 HA 0.01 0.26 0.87 -0.75 4.18 4.56 2wrxA1 ILE 10 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 2wrxA1 ILE 10 HG12 0.01 0.08 -0.07 -0.04 1.49 1.46 2wrxA1 ILE 10 HG13 0.01 -0.02 -0.25 -0.04 1.21 0.91 2wrxA1 ILE 10 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2wrxA1 ILE 10 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2wrxA1 CYS 11 H 0.02 0.20 0.22 -0.55 8.50 8.40 2wrxA1 CYS 11 HA 0.05 0.13 0.86 -0.75 4.58 4.87 2wrxA1 CYS 11 HB2 0.08 -0.15 -0.03 -0.04 2.97 2.83 2wrxA1 CYS 11 HB3 0.05 0.28 -0.41 -0.04 2.97 2.85 2wrxA1 SER 12 H 0.07 0.08 0.16 -0.55 8.46 8.23 2wrxA1 SER 12 HA 0.05 0.22 0.63 -0.75 4.49 4.63 2wrxA1 SER 12 HB2 0.07 -0.02 0.14 -0.04 3.95 4.10 2wrxA1 SER 12 HB3 0.05 0.14 0.10 -0.04 3.93 4.18 2wrxA1 LEU 13 H 0.06 0.20 0.18 -0.55 8.37 8.26 2wrxA1 LEU 13 HA 0.05 0.12 0.36 -0.75 4.35 4.12 2wrxA1 LEU 13 HB2 0.04 0.07 0.16 -0.04 1.64 1.86 2wrxA1 LEU 13 HB3 0.07 -0.04 0.15 -0.04 1.64 1.77 2wrxA1 LEU 13 HG 0.05 -0.00 -0.19 -0.04 1.64 1.46 2wrxA1 LEU 13 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 2wrxA1 LEU 13 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2wrxA1 TYR 14 H 0.18 0.07 -0.11 -0.55 8.29 7.88 2wrxA1 TYR 14 HA -0.00 0.11 0.40 -0.75 4.56 4.32 2wrxA1 TYR 14 HB2 -0.00 0.02 0.08 -0.04 3.06 3.12 2wrxA1 TYR 14 HB3 0.00 -0.06 0.05 -0.04 2.98 2.92 2wrxA1 TYR 14 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 2wrxA1 TYR 14 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 2wrxA1 GLN 15 H 0.17 0.01 -0.24 -0.55 8.47 7.86 2wrxA1 GLN 15 HA -0.02 0.09 0.48 -0.75 4.36 4.16 2wrxA1 GLN 15 HB2 0.10 0.02 0.10 -0.04 2.15 2.33 2wrxA1 GLN 15 HB3 0.13 0.06 -0.10 -0.04 2.02 2.07 2wrxA1 GLN 15 HG2 0.12 0.06 0.02 -0.04 2.40 2.56 2wrxA1 GLN 15 HG3 0.16 -0.09 0.05 -0.04 2.39 2.47 2wrxA1 GLN 15 HE21 0.07 0.14 -0.01 -0.04 6.97 7.13 2wrxA1 GLN 15 HE22 0.10 0.00 -0.04 -0.04 7.69 7.72 2wrxA1 LEU 16 H 0.07 0.54 -0.16 -0.55 8.37 8.28 2wrxA1 LEU 16 HA 0.20 0.03 0.36 -0.75 4.35 4.18 2wrxA1 LEU 16 HB2 0.06 0.04 0.01 -0.04 1.64 1.71 2wrxA1 LEU 16 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 2wrxA1 LEU 16 HG 0.05 -0.01 -0.15 -0.04 1.64 1.49 2wrxA1 LEU 16 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 2wrxA1 LEU 16 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 2wrxA1 GLU 17 H -0.03 0.55 -0.14 -0.55 8.60 8.43 2wrxA1 GLU 17 HA -0.02 -0.00 0.42 -0.75 4.29 3.93 2wrxA1 GLU 17 HB2 -0.15 0.09 0.12 -0.04 2.09 2.11 2wrxA1 GLU 17 HB3 -0.08 -0.03 0.07 -0.04 1.99 1.90 2wrxA1 GLU 17 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2wrxA1 GLU 17 HG3 -0.01 0.20 0.11 -0.04 2.34 2.60 2wrxA1 ASN 18 H -0.23 0.37 -0.35 -0.55 8.53 7.77 2wrxA1 ASN 18 HA -0.26 0.01 0.45 -0.75 4.76 4.21 2wrxA1 ASN 18 HB2 -0.39 -0.04 0.14 -0.04 2.88 2.56 2wrxA1 ASN 18 HB3 -0.51 0.21 0.10 -0.04 2.79 2.54 2wrxA1 ASN 18 HD21 -0.33 -0.05 -0.02 -0.04 7.03 6.60 2wrxA1 ASN 18 HD22 -0.76 0.01 -0.07 -0.04 7.74 6.88 2wrxA1 TYR 19 H -0.02 0.48 -0.45 -0.55 8.29 7.75 2wrxA1 TYR 19 HA -0.03 0.16 0.83 -0.75 4.56 4.76 2wrxA1 TYR 19 HB2 -0.03 0.16 0.09 -0.04 3.06 3.25 2wrxA1 TYR 19 HB3 -0.02 -0.11 0.15 -0.04 2.98 2.96 2wrxA1 TYR 19 HD2 -0.02 0.06 0.01 -0.04 7.15 7.16 2wrxA1 TYR 19 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.68 2wrxA1 CYS 20 H -0.01 0.39 -0.19 -0.55 8.50 8.15 2wrxA1 CYS 20 HA 0.03 0.03 0.76 -0.75 4.58 4.64 2wrxA1 CYS 20 HB2 -0.02 0.17 0.10 -0.04 2.97 3.18 2wrxA1 CYS 20 HB3 -0.00 -0.09 0.04 -0.04 2.97 2.87 2wrxA1 ASN 21 H 0.01 0.08 0.05 -0.55 8.53 8.12 2wrxA1 ASN 21 HA 0.00 0.01 0.18 -0.75 4.76 4.20 2wrxA1 ASN 21 HB2 -0.01 -0.05 -0.08 -0.04 2.88 2.71 2wrxA1 ASN 21 HB3 -0.01 0.16 -0.18 -0.04 2.79 2.72 2wrxA1 ASN 21 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 2wrxA1 ASN 21 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70