============================================================================= 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 14.869 21.902 24.835 -99.200 -91.000 TYR 19 0.840 7.019 17.894 19.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrxC1 GLY 1 HA2 0.13 0.08 0.15 -0.51 4.01 3.85 2wrxC1 GLY 1 HA3 0.01 -0.03 0.20 -0.51 4.01 3.68 2wrxC1 ILE 2 H -0.33 0.18 0.10 -0.55 8.25 7.64 2wrxC1 ILE 2 HA -0.51 0.08 0.21 -0.75 4.18 3.20 2wrxC1 ILE 2 HB -1.67 0.06 0.09 -0.04 1.89 0.33 2wrxC1 ILE 2 HG12 -0.28 -0.03 -0.08 -0.04 1.49 1.06 2wrxC1 ILE 2 HG13 -0.61 -0.00 0.00 -0.04 1.21 0.55 2wrxC1 ILE 2 HG23 -0.27 0.01 -0.03 -0.04 0.93 0.60 2wrxC1 ILE 2 HD13 -0.21 0.02 -0.02 -0.04 0.88 0.63 2wrxC1 VAL 3 H -0.13 0.11 -0.18 -0.55 8.24 7.49 2wrxC1 VAL 3 HA -0.07 0.09 0.52 -0.75 4.13 3.91 2wrxC1 VAL 3 HB -0.05 0.02 0.09 -0.04 2.12 2.14 2wrxC1 VAL 3 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.87 2wrxC1 VAL 3 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 2wrxC1 GLU 4 H -0.03 0.20 -0.15 -0.55 8.60 8.07 2wrxC1 GLU 4 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 2wrxC1 GLU 4 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 2wrxC1 GLU 4 HB3 0.01 0.21 0.08 -0.04 1.99 2.26 2wrxC1 GLU 4 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.21 2wrxC1 GLU 4 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 2wrxC1 GLN 5 H -0.01 0.45 -0.24 -0.55 8.47 8.12 2wrxC1 GLN 5 HA 0.03 0.06 0.30 -0.75 4.36 3.99 2wrxC1 GLN 5 HB2 0.07 0.01 -0.02 -0.04 2.15 2.16 2wrxC1 GLN 5 HB3 0.10 -0.09 -0.12 -0.04 2.02 1.87 2wrxC1 GLN 5 HG2 0.07 -0.03 -0.06 -0.04 2.40 2.35 2wrxC1 GLN 5 HG3 0.08 0.18 -0.02 -0.04 2.39 2.59 2wrxC1 GLN 5 HE21 0.11 -0.03 -0.05 -0.04 6.97 6.96 2wrxC1 GLN 5 HE22 0.11 0.06 -0.04 -0.04 7.69 7.77 2wrxC1 CYS 6 H -0.04 0.45 -0.14 -0.55 8.50 8.23 2wrxC1 CYS 6 HA 0.01 0.06 0.77 -0.75 4.58 4.67 2wrxC1 CYS 6 HB2 -0.06 0.14 0.03 -0.04 2.97 3.03 2wrxC1 CYS 6 HB3 -0.01 -0.03 -0.02 -0.04 2.97 2.87 2wrxC1 CYS 7 H -0.03 0.29 0.14 -0.55 8.50 8.34 2wrxC1 CYS 7 HA -0.01 0.13 0.92 -0.75 4.58 4.87 2wrxC1 CYS 7 HB2 -0.03 -0.08 0.10 -0.04 2.97 2.92 2wrxC1 CYS 7 HB3 -0.03 0.03 0.26 -0.04 2.97 3.18 2wrxC1 THR 8 H -0.01 0.33 0.15 -0.55 8.28 8.21 2wrxC1 THR 8 HA -0.00 0.02 0.56 -0.75 4.39 4.21 2wrxC1 THR 8 HB -0.00 0.09 0.19 -0.04 4.32 4.56 2wrxC1 THR 8 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 2wrxC1 SER 9 H 0.00 0.45 -0.05 -0.55 8.46 8.33 2wrxC1 SER 9 HA 0.01 0.10 0.70 -0.75 4.49 4.54 2wrxC1 SER 9 HB2 0.02 0.12 0.09 -0.04 3.95 4.14 2wrxC1 SER 9 HB3 0.02 -0.06 0.14 -0.04 3.93 3.98 2wrxC1 ILE 10 H 0.01 0.07 0.11 -0.55 8.25 7.89 2wrxC1 ILE 10 HA 0.01 0.25 0.88 -0.75 4.18 4.56 2wrxC1 ILE 10 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2wrxC1 ILE 10 HG12 0.01 0.05 -0.01 -0.04 1.49 1.50 2wrxC1 ILE 10 HG13 0.01 0.02 -0.24 -0.04 1.21 0.95 2wrxC1 ILE 10 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.75 2wrxC1 ILE 10 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2wrxC1 CYS 11 H 0.03 0.20 0.20 -0.55 8.50 8.37 2wrxC1 CYS 11 HA 0.05 0.21 1.04 -0.75 4.58 5.12 2wrxC1 CYS 11 HB2 0.08 -0.18 0.00 -0.04 2.97 2.84 2wrxC1 CYS 11 HB3 0.06 0.23 -0.34 -0.04 2.97 2.88 2wrxC1 SER 12 H 0.07 0.08 0.14 -0.55 8.46 8.21 2wrxC1 SER 12 HA 0.05 0.27 0.76 -0.75 4.49 4.81 2wrxC1 SER 12 HB2 0.07 -0.04 0.17 -0.04 3.95 4.11 2wrxC1 SER 12 HB3 0.06 0.16 0.10 -0.04 3.93 4.21 2wrxC1 LEU 13 H 0.06 0.22 0.18 -0.55 8.37 8.28 2wrxC1 LEU 13 HA 0.04 0.12 0.39 -0.75 4.35 4.15 2wrxC1 LEU 13 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 2wrxC1 LEU 13 HB3 0.06 -0.03 0.16 -0.04 1.64 1.79 2wrxC1 LEU 13 HG 0.05 -0.01 -0.19 -0.04 1.64 1.45 2wrxC1 LEU 13 HD13 0.02 0.00 0.04 -0.04 0.93 0.96 2wrxC1 LEU 13 HD23 0.03 0.02 0.00 -0.04 0.89 0.91 2wrxC1 TYR 14 H 0.18 0.09 -0.09 -0.55 8.29 7.93 2wrxC1 TYR 14 HA -0.00 0.13 0.44 -0.75 4.56 4.37 2wrxC1 TYR 14 HB2 -0.00 0.04 0.09 -0.04 3.06 3.15 2wrxC1 TYR 14 HB3 0.00 -0.06 0.06 -0.04 2.98 2.93 2wrxC1 TYR 14 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 2wrxC1 TYR 14 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 2wrxC1 GLN 15 H 0.16 0.03 -0.28 -0.55 8.47 7.83 2wrxC1 GLN 15 HA -0.06 0.10 0.40 -0.75 4.36 4.05 2wrxC1 GLN 15 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 2wrxC1 GLN 15 HB3 0.13 0.06 -0.12 -0.04 2.02 2.05 2wrxC1 GLN 15 HG2 0.11 0.07 0.02 -0.04 2.40 2.55 2wrxC1 GLN 15 HG3 0.17 -0.08 0.05 -0.04 2.39 2.48 2wrxC1 GLN 15 HE21 0.07 0.15 -0.00 -0.04 6.97 7.15 2wrxC1 GLN 15 HE22 0.10 -0.00 -0.04 -0.04 7.69 7.71 2wrxC1 LEU 16 H 0.05 0.50 -0.20 -0.55 8.37 8.18 2wrxC1 LEU 16 HA 0.19 0.00 0.34 -0.75 4.35 4.12 2wrxC1 LEU 16 HB2 0.04 0.00 0.16 -0.04 1.64 1.80 2wrxC1 LEU 16 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.56 2wrxC1 LEU 16 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 2wrxC1 LEU 16 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 2wrxC1 LEU 16 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 2wrxC1 GLU 17 H -0.04 0.69 -0.09 -0.55 8.60 8.62 2wrxC1 GLU 17 HA -0.03 0.02 0.34 -0.75 4.29 3.87 2wrxC1 GLU 17 HB2 -0.16 0.10 0.09 -0.04 2.09 2.08 2wrxC1 GLU 17 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.89 2wrxC1 GLU 17 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.28 2wrxC1 GLU 17 HG3 -0.01 0.20 0.12 -0.04 2.34 2.61 2wrxC1 ASN 18 H -0.25 0.29 -0.45 -0.55 8.53 7.57 2wrxC1 ASN 18 HA -0.27 0.00 0.49 -0.75 4.76 4.23 2wrxC1 ASN 18 HB2 -0.38 0.00 0.14 -0.04 2.88 2.59 2wrxC1 ASN 18 HB3 -0.56 0.23 0.07 -0.04 2.79 2.49 2wrxC1 ASN 18 HD21 -0.34 -0.04 -0.03 -0.04 7.03 6.58 2wrxC1 ASN 18 HD22 -0.84 -0.00 -0.08 -0.04 7.74 6.78 2wrxC1 TYR 19 H -0.01 0.59 -0.31 -0.55 8.29 8.01 2wrxC1 TYR 19 HA -0.03 0.16 0.76 -0.75 4.56 4.69 2wrxC1 TYR 19 HB2 -0.03 0.12 0.11 -0.04 3.06 3.22 2wrxC1 TYR 19 HB3 -0.02 -0.08 0.15 -0.04 2.98 2.98 2wrxC1 TYR 19 HD2 -0.02 0.05 0.02 -0.04 7.15 7.16 2wrxC1 TYR 19 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 2wrxC1 CYS 20 H -0.01 0.36 -0.30 -0.55 8.50 8.00 2wrxC1 CYS 20 HA 0.03 0.02 0.65 -0.75 4.58 4.52 2wrxC1 CYS 20 HB2 -0.03 0.20 0.10 -0.04 2.97 3.20 2wrxC1 CYS 20 HB3 -0.01 -0.07 0.03 -0.04 2.97 2.88 2wrxC1 ASN 21 H 0.01 0.08 0.06 -0.55 8.53 8.13 2wrxC1 ASN 21 HA 0.00 0.02 0.18 -0.75 4.76 4.21 2wrxC1 ASN 21 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.73 2wrxC1 ASN 21 HB3 -0.01 0.16 -0.25 -0.04 2.79 2.65 2wrxC1 ASN 21 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 2wrxC1 ASN 21 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69