============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 1 0.840 4.829 11.112 2.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odpA5 TYR 1 HA 0.00 0.01 0.19 -0.75 4.56 4.01 1odpA5 TYR 1 HB2 0.00 0.05 0.04 -0.04 3.06 3.11 1odpA5 TYR 1 HB3 0.00 -0.14 0.09 -0.04 2.98 2.89 1odpA5 TYR 1 HD2 0.00 0.03 -0.14 -0.04 7.15 7.00 1odpA5 TYR 1 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.73 1odpA5 SER 2 H -0.05 0.13 0.03 -0.55 8.46 8.02 1odpA5 SER 2 HA -0.14 -0.04 0.45 -0.75 4.49 4.01 1odpA5 SER 2 HB2 0.00 0.11 -0.34 -0.04 3.95 3.68 1odpA5 SER 2 HB3 -0.01 -0.00 0.22 -0.04 3.93 4.10 1odpA5 ASP 3 H -0.29 0.18 0.13 -0.55 8.40 7.87 1odpA5 ASP 3 HA -0.32 0.08 0.44 -0.75 4.63 4.07 1odpA5 ASP 3 HB2 -0.11 -0.01 0.13 -0.04 2.71 2.68 1odpA5 ASP 3 HB3 -0.09 0.06 -0.03 -0.04 2.70 2.60 1odpA5 GLU 4 H -0.08 0.10 -0.37 -0.55 8.60 7.71 1odpA5 GLU 4 HA -0.03 0.08 0.28 -0.75 4.29 3.87 1odpA5 GLU 4 HB2 -0.02 0.03 0.03 -0.04 2.09 2.10 1odpA5 GLU 4 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1odpA5 GLU 4 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1odpA5 GLU 4 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.29 1odpA5 LEU 5 H -0.01 0.34 -0.15 -0.55 8.37 8.01 1odpA5 LEU 5 HA 0.02 0.07 0.52 -0.75 4.35 4.21 1odpA5 LEU 5 HB2 0.09 0.35 0.21 -0.04 1.64 2.24 1odpA5 LEU 5 HB3 0.06 -0.03 0.07 -0.04 1.64 1.71 1odpA5 LEU 5 HG 0.02 -0.13 0.03 -0.04 1.64 1.52 1odpA5 LEU 5 HD13 0.04 0.04 0.07 -0.04 0.93 1.04 1odpA5 LEU 5 HD23 0.02 -0.01 0.03 -0.04 0.89 0.90 1odpA5 ARG 6 H 0.06 0.32 -0.20 -0.55 8.46 8.09 1odpA5 ARG 6 HA 0.10 0.11 0.53 -0.75 4.34 4.32 1odpA5 ARG 6 HB2 0.49 0.05 0.02 -0.04 1.90 2.42 1odpA5 ARG 6 HB3 0.12 0.07 0.08 -0.04 1.80 2.03 1odpA5 ARG 6 HG2 0.18 0.00 -0.05 -0.04 1.67 1.76 1odpA5 ARG 6 HG3 0.10 -0.03 -0.01 -0.04 1.67 1.69 1odpA5 ARG 6 HD2 0.12 0.01 -0.01 -0.04 3.22 3.30 1odpA5 ARG 6 HD3 0.19 -0.00 -0.03 -0.04 3.22 3.33 1odpA5 GLN 7 H 0.02 0.43 -0.05 -0.55 8.47 8.32 1odpA5 GLN 7 HA 0.02 0.08 0.49 -0.75 4.36 4.20 1odpA5 GLN 7 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 1odpA5 GLN 7 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 1odpA5 GLN 7 HG2 -0.01 0.11 0.11 -0.04 2.40 2.57 1odpA5 GLN 7 HG3 0.00 0.01 -0.28 -0.04 2.39 2.08 1odpA5 GLN 7 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1odpA5 GLN 7 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1odpA5 ARG 8 H 0.02 0.28 -0.43 -0.55 8.46 7.77 1odpA5 ARG 8 HA 0.01 0.07 0.59 -0.75 4.34 4.26 1odpA5 ARG 8 HB2 0.01 0.17 0.18 -0.04 1.90 2.22 1odpA5 ARG 8 HB3 0.02 0.12 0.16 -0.04 1.80 2.05 1odpA5 ARG 8 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 1odpA5 ARG 8 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1odpA5 ARG 8 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1odpA5 ARG 8 HD3 0.01 0.04 -0.00 -0.04 3.22 3.24 1odpA5 LEU 9 H 0.03 0.35 -0.22 -0.55 8.37 7.98 1odpA5 LEU 9 HA 0.01 0.04 0.48 -0.75 4.35 4.14 1odpA5 LEU 9 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 1odpA5 LEU 9 HB3 0.03 0.18 0.22 -0.04 1.64 2.03 1odpA5 LEU 9 HG 0.03 0.19 0.04 -0.04 1.64 1.86 1odpA5 LEU 9 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.60 1odpA5 LEU 9 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 1odpA5 ALA 10 H 0.02 0.34 -0.34 -0.55 8.40 7.88 1odpA5 ALA 10 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1odpA5 ALA 10 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1odpA5 ALA 11 H 0.01 0.29 -0.54 -0.55 8.40 7.61 1odpA5 ALA 11 HA 0.01 0.06 0.45 -0.75 4.34 4.10 1odpA5 ALA 11 HB3 0.01 0.07 0.14 -0.04 1.41 1.58 1odpA5 ARG 12 H 0.01 0.33 -0.28 -0.55 8.46 7.96 1odpA5 ARG 12 HA 0.00 0.08 0.59 -0.75 4.34 4.26 1odpA5 ARG 12 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 1odpA5 ARG 12 HB3 0.01 0.12 0.18 -0.04 1.80 2.07 1odpA5 ARG 12 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1odpA5 ARG 12 HG3 0.00 0.00 0.01 -0.04 1.67 1.64 1odpA5 ARG 12 HD2 0.00 0.05 -0.48 -0.04 3.22 2.75 1odpA5 ARG 12 HD3 0.00 -0.08 -0.13 -0.04 3.22 2.98 1odpA5 LEU 13 H 0.01 0.44 -0.04 -0.55 8.37 8.23 1odpA5 LEU 13 HA 0.00 0.01 0.44 -0.75 4.35 4.05 1odpA5 LEU 13 HB2 0.01 -0.01 0.11 -0.04 1.64 1.70 1odpA5 LEU 13 HB3 0.01 0.07 0.15 -0.04 1.64 1.83 1odpA5 LEU 13 HG 0.01 0.06 -0.31 -0.04 1.64 1.35 1odpA5 LEU 13 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1odpA5 LEU 13 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1odpA5 GLU 14 H 0.01 0.22 -0.82 -0.55 8.60 7.46 1odpA5 GLU 14 HA 0.00 0.07 0.38 -0.75 4.29 4.00 1odpA5 GLU 14 HB2 0.01 0.16 0.12 -0.04 2.09 2.33 1odpA5 GLU 14 HB3 0.00 0.19 0.13 -0.04 1.99 2.27 1odpA5 GLU 14 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.15 1odpA5 GLU 14 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 1odpA5 ALA 15 H 0.00 0.36 -0.15 -0.55 8.40 8.07 1odpA5 ALA 15 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1odpA5 ALA 15 HB3 0.00 0.02 0.14 -0.04 1.41 1.54 1odpA5 LEU 16 H 0.00 0.36 -0.34 -0.55 8.37 7.85 1odpA5 LEU 16 HA 0.00 0.07 0.52 -0.75 4.35 4.19 1odpA5 LEU 16 HB2 0.00 0.09 0.07 -0.04 1.64 1.76 1odpA5 LEU 16 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.55 1odpA5 LEU 16 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 1odpA5 LEU 16 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1odpA5 LEU 16 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1odpA5 LYS 17 H 0.00 0.35 -0.29 -0.55 8.42 7.93 1odpA5 LYS 17 HA 0.00 -0.04 0.42 -0.75 4.32 3.96 1odpA5 LYS 17 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 1odpA5 LYS 17 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 1odpA5 LYS 17 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1odpA5 LYS 17 HG3 0.00 0.19 -0.04 -0.04 1.46 1.57 1odpA5 LYS 17 HD2 0.00 0.03 -0.19 -0.04 1.69 1.49 1odpA5 LYS 17 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1odpA5 LYS 17 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 1odpA5 LYS 17 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1odpA5 GLU 18 H 0.00 0.16 -0.81 -0.55 8.60 7.41 1odpA5 GLU 18 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1odpA5 GLU 18 HB2 0.00 0.13 0.09 -0.04 2.09 2.28 1odpA5 GLU 18 HB3 0.00 -0.05 0.12 -0.04 1.99 2.02 1odpA5 GLU 18 HG2 0.00 0.03 -0.19 -0.04 2.34 2.14 1odpA5 GLU 18 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 1odpA5 ASN 19 H 0.00 0.11 -0.01 -0.55 8.53 8.08 1odpA5 ASN 19 HA 0.00 0.05 0.47 -0.75 4.76 4.53 1odpA5 ASN 19 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 1odpA5 ASN 19 HB3 0.00 0.01 -0.04 -0.04 2.79 2.71 1odpA5 ASN 19 HD21 0.00 0.02 0.03 -0.04 7.03 7.03 1odpA5 ASN 19 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1odpA5 GLY 20 H 0.00 0.05 -0.33 -0.55 8.43 7.60 1odpA5 GLY 20 HA2 0.00 0.21 0.34 -0.51 4.01 4.06 1odpA5 GLY 20 HA3 0.00 -0.02 0.08 -0.51 4.01 3.56