============================================================================= 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 4.592 11.235 1.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odpA3 TYR 1 HA 0.00 -0.07 0.18 -0.75 4.56 3.92 1odpA3 TYR 1 HB2 0.00 0.04 0.03 -0.04 3.06 3.09 1odpA3 TYR 1 HB3 0.00 -0.01 -0.09 -0.04 2.98 2.84 1odpA3 TYR 1 HD2 0.00 -0.03 0.01 -0.04 7.15 7.08 1odpA3 TYR 1 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1odpA3 SER 2 H 0.15 0.15 -0.00 -0.55 8.46 8.21 1odpA3 SER 2 HA -0.06 0.14 0.68 -0.75 4.49 4.49 1odpA3 SER 2 HB2 0.03 0.22 -0.21 -0.04 3.95 3.95 1odpA3 SER 2 HB3 0.02 -0.10 0.08 -0.04 3.93 3.90 1odpA3 ASP 3 H -0.17 0.28 0.08 -0.55 8.40 8.05 1odpA3 ASP 3 HA -0.21 0.09 0.43 -0.75 4.63 4.18 1odpA3 ASP 3 HB2 -0.09 0.04 0.17 -0.04 2.71 2.78 1odpA3 ASP 3 HB3 -0.07 0.03 0.05 -0.04 2.70 2.68 1odpA3 GLU 4 H -0.05 0.12 -0.22 -0.55 8.60 7.90 1odpA3 GLU 4 HA -0.03 0.10 0.31 -0.75 4.29 3.92 1odpA3 GLU 4 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 1odpA3 GLU 4 HB3 -0.02 0.02 0.09 -0.04 1.99 2.03 1odpA3 GLU 4 HG2 -0.01 -0.09 0.02 -0.04 2.34 2.21 1odpA3 GLU 4 HG3 -0.01 0.06 -0.19 -0.04 2.34 2.16 1odpA3 LEU 5 H -0.02 0.18 -0.20 -0.55 8.37 7.79 1odpA3 LEU 5 HA 0.01 0.09 0.40 -0.75 4.35 4.10 1odpA3 LEU 5 HB2 0.02 0.04 0.09 -0.04 1.64 1.74 1odpA3 LEU 5 HB3 0.02 -0.03 0.13 -0.04 1.64 1.71 1odpA3 LEU 5 HG 0.07 0.04 -0.22 -0.04 1.64 1.49 1odpA3 LEU 5 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 1odpA3 LEU 5 HD23 0.08 -0.00 0.00 -0.04 0.89 0.93 1odpA3 ARG 6 H -0.00 0.42 -0.15 -0.55 8.46 8.17 1odpA3 ARG 6 HA 0.07 0.10 0.48 -0.75 4.34 4.23 1odpA3 ARG 6 HB2 0.14 -0.01 0.06 -0.04 1.90 2.05 1odpA3 ARG 6 HB3 -0.02 0.09 0.05 -0.04 1.80 1.88 1odpA3 ARG 6 HG2 0.14 -0.01 0.05 -0.04 1.67 1.82 1odpA3 ARG 6 HG3 0.47 0.01 -0.01 -0.04 1.67 2.10 1odpA3 ARG 6 HD2 0.10 0.01 -0.07 -0.04 3.22 3.22 1odpA3 ARG 6 HD3 0.05 -0.00 -0.27 -0.04 3.22 2.96 1odpA3 GLN 7 H -0.01 0.39 -0.11 -0.55 8.47 8.20 1odpA3 GLN 7 HA 0.00 0.06 0.55 -0.75 4.36 4.22 1odpA3 GLN 7 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 1odpA3 GLN 7 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1odpA3 GLN 7 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.36 1odpA3 GLN 7 HG3 -0.04 0.12 0.10 -0.04 2.39 2.53 1odpA3 GLN 7 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.91 1odpA3 GLN 7 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 1odpA3 ARG 8 H 0.00 0.31 -0.43 -0.55 8.46 7.79 1odpA3 ARG 8 HA 0.00 0.06 0.52 -0.75 4.34 4.17 1odpA3 ARG 8 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 1odpA3 ARG 8 HB3 0.01 0.22 0.18 -0.04 1.80 2.17 1odpA3 ARG 8 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.51 1odpA3 ARG 8 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1odpA3 ARG 8 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1odpA3 ARG 8 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1odpA3 LEU 9 H 0.02 0.33 -0.21 -0.55 8.37 7.96 1odpA3 LEU 9 HA 0.01 0.04 0.53 -0.75 4.35 4.18 1odpA3 LEU 9 HB2 0.03 0.15 0.20 -0.04 1.64 1.98 1odpA3 LEU 9 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 1odpA3 LEU 9 HG 0.03 0.10 0.09 -0.04 1.64 1.82 1odpA3 LEU 9 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1odpA3 LEU 9 HD23 0.01 -0.01 0.03 -0.04 0.89 0.89 1odpA3 ALA 10 H 0.02 0.29 -0.47 -0.55 8.40 7.69 1odpA3 ALA 10 HA 0.01 0.06 0.49 -0.75 4.34 4.15 1odpA3 ALA 10 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1odpA3 ALA 11 H 0.01 0.39 -0.26 -0.55 8.40 7.99 1odpA3 ALA 11 HA 0.00 0.06 0.48 -0.75 4.34 4.13 1odpA3 ALA 11 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 1odpA3 ARG 12 H 0.01 0.29 -0.40 -0.55 8.46 7.81 1odpA3 ARG 12 HA 0.00 0.08 0.53 -0.75 4.34 4.19 1odpA3 ARG 12 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1odpA3 ARG 12 HB3 0.01 0.13 0.17 -0.04 1.80 2.06 1odpA3 ARG 12 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 1odpA3 ARG 12 HG3 0.00 -0.02 -0.15 -0.04 1.67 1.47 1odpA3 ARG 12 HD2 0.00 -0.02 0.03 -0.04 3.22 3.20 1odpA3 ARG 12 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 1odpA3 LEU 13 H 0.01 0.43 -0.07 -0.55 8.37 8.19 1odpA3 LEU 13 HA 0.01 0.02 0.47 -0.75 4.35 4.10 1odpA3 LEU 13 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 1odpA3 LEU 13 HB3 0.01 0.10 0.17 -0.04 1.64 1.88 1odpA3 LEU 13 HG 0.01 0.04 -0.30 -0.04 1.64 1.35 1odpA3 LEU 13 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1odpA3 LEU 13 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1odpA3 GLU 14 H 0.01 0.25 -0.69 -0.55 8.60 7.62 1odpA3 GLU 14 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1odpA3 GLU 14 HB2 0.00 0.13 0.12 -0.04 2.09 2.30 1odpA3 GLU 14 HB3 0.00 0.18 0.14 -0.04 1.99 2.27 1odpA3 GLU 14 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.16 1odpA3 GLU 14 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1odpA3 ALA 15 H 0.00 0.37 -0.18 -0.55 8.40 8.05 1odpA3 ALA 15 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1odpA3 ALA 15 HB3 0.00 0.02 0.14 -0.04 1.41 1.54 1odpA3 LEU 16 H 0.00 0.36 -0.36 -0.55 8.37 7.82 1odpA3 LEU 16 HA 0.00 0.07 0.47 -0.75 4.35 4.14 1odpA3 LEU 16 HB2 0.00 0.08 0.08 -0.04 1.64 1.75 1odpA3 LEU 16 HB3 0.00 -0.04 0.03 -0.04 1.64 1.60 1odpA3 LEU 16 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1odpA3 LEU 16 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1odpA3 LEU 16 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 1odpA3 LYS 17 H 0.00 0.35 -0.27 -0.55 8.42 7.95 1odpA3 LYS 17 HA 0.00 -0.01 0.32 -0.75 4.32 3.88 1odpA3 LYS 17 HB2 0.00 -0.08 0.10 -0.04 1.87 1.85 1odpA3 LYS 17 HB3 0.00 0.11 0.13 -0.04 1.79 1.99 1odpA3 LYS 17 HG2 0.00 0.19 0.08 -0.04 1.46 1.69 1odpA3 LYS 17 HG3 0.00 0.01 -0.26 -0.04 1.46 1.17 1odpA3 LYS 17 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1odpA3 LYS 17 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.56 1odpA3 LYS 17 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.85 1odpA3 LYS 17 HE3 0.00 0.05 0.01 -0.04 2.99 3.02 1odpA3 GLU 18 H 0.00 0.18 -0.83 -0.55 8.60 7.41 1odpA3 GLU 18 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1odpA3 GLU 18 HB2 0.00 0.10 0.10 -0.04 2.09 2.25 1odpA3 GLU 18 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 1odpA3 GLU 18 HG2 0.00 0.04 -0.19 -0.04 2.34 2.15 1odpA3 GLU 18 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 1odpA3 ASN 19 H 0.00 0.11 -0.01 -0.55 8.53 8.08 1odpA3 ASN 19 HA 0.00 0.02 0.48 -0.75 4.76 4.50 1odpA3 ASN 19 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 1odpA3 ASN 19 HB3 0.00 0.06 -0.03 -0.04 2.79 2.79 1odpA3 ASN 19 HD21 0.00 0.03 0.05 -0.04 7.03 7.08 1odpA3 ASN 19 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 1odpA3 GLY 20 H 0.00 0.11 -0.19 -0.55 8.43 7.81 1odpA3 GLY 20 HA2 0.00 0.04 0.06 -0.51 4.01 3.60 1odpA3 GLY 20 HA3 0.00 0.25 0.52 -0.51 4.01 4.28