============================================================================= 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 4.016 11.718 1.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odpA2 TYR 1 HA 0.00 0.04 0.12 -0.75 4.56 3.97 1odpA2 TYR 1 HB2 0.00 -0.08 0.00 -0.04 3.06 2.94 1odpA2 TYR 1 HB3 0.00 0.05 0.05 -0.04 2.98 3.04 1odpA2 TYR 1 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.08 1odpA2 TYR 1 HE2 0.00 0.02 0.01 -0.04 6.85 6.84 1odpA2 SER 2 H -0.02 0.31 0.10 -0.55 8.46 8.31 1odpA2 SER 2 HA 0.01 0.05 0.34 -0.75 4.49 4.14 1odpA2 SER 2 HB2 0.04 0.02 -0.36 -0.04 3.95 3.61 1odpA2 SER 2 HB3 0.05 0.04 0.28 -0.04 3.93 4.25 1odpA2 ASP 3 H 0.06 0.18 -0.10 -0.55 8.40 7.99 1odpA2 ASP 3 HA 0.09 0.08 0.34 -0.75 4.63 4.39 1odpA2 ASP 3 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1odpA2 ASP 3 HB3 0.02 0.06 0.03 -0.04 2.70 2.78 1odpA2 GLU 4 H 0.03 0.36 0.41 -0.55 8.60 8.86 1odpA2 GLU 4 HA 0.02 0.03 0.36 -0.75 4.29 3.95 1odpA2 GLU 4 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1odpA2 GLU 4 HB3 0.02 0.01 0.18 -0.04 1.99 2.15 1odpA2 GLU 4 HG2 0.02 0.12 0.15 -0.04 2.34 2.60 1odpA2 GLU 4 HG3 0.02 0.01 -0.20 -0.04 2.34 2.12 1odpA2 LEU 5 H 0.04 0.40 -0.52 -0.55 8.37 7.74 1odpA2 LEU 5 HA 0.02 0.04 0.32 -0.75 4.35 3.97 1odpA2 LEU 5 HB2 0.06 0.27 0.04 -0.04 1.64 1.97 1odpA2 LEU 5 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 1odpA2 LEU 5 HG 0.03 -0.03 0.07 -0.04 1.64 1.66 1odpA2 LEU 5 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 1odpA2 LEU 5 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1odpA2 ARG 6 H 0.06 0.30 -0.43 -0.55 8.46 7.83 1odpA2 ARG 6 HA -0.07 0.08 0.56 -0.75 4.34 4.16 1odpA2 ARG 6 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 1odpA2 ARG 6 HB3 0.03 0.11 0.07 -0.04 1.80 1.97 1odpA2 ARG 6 HG2 -0.09 -0.03 -0.13 -0.04 1.67 1.38 1odpA2 ARG 6 HG3 -0.27 -0.00 0.03 -0.04 1.67 1.39 1odpA2 ARG 6 HD2 -0.24 0.00 -0.02 -0.04 3.22 2.92 1odpA2 ARG 6 HD3 -0.33 0.01 -0.01 -0.04 3.22 2.85 1odpA2 GLN 7 H 0.01 0.29 -0.21 -0.55 8.47 8.01 1odpA2 GLN 7 HA -0.01 0.03 0.33 -0.75 4.36 3.96 1odpA2 GLN 7 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 1odpA2 GLN 7 HB3 0.01 -0.00 0.02 -0.04 2.02 2.00 1odpA2 GLN 7 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 1odpA2 GLN 7 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 1odpA2 GLN 7 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 1odpA2 GLN 7 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 1odpA2 ARG 8 H -0.00 0.34 -0.56 -0.55 8.46 7.69 1odpA2 ARG 8 HA -0.00 0.06 0.50 -0.75 4.34 4.13 1odpA2 ARG 8 HB2 0.00 0.03 0.08 -0.04 1.90 1.98 1odpA2 ARG 8 HB3 -0.00 0.20 0.12 -0.04 1.80 2.08 1odpA2 ARG 8 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.63 1odpA2 ARG 8 HG3 0.00 -0.00 0.00 -0.04 1.67 1.63 1odpA2 ARG 8 HD2 -0.01 0.02 -0.48 -0.04 3.22 2.71 1odpA2 ARG 8 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.06 1odpA2 LEU 9 H -0.02 0.37 -0.15 -0.55 8.37 8.03 1odpA2 LEU 9 HA -0.02 0.04 0.51 -0.75 4.35 4.13 1odpA2 LEU 9 HB2 -0.05 0.18 0.20 -0.04 1.64 1.93 1odpA2 LEU 9 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 1odpA2 LEU 9 HG -0.03 0.12 0.11 -0.04 1.64 1.81 1odpA2 LEU 9 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 1odpA2 LEU 9 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1odpA2 ALA 10 H -0.02 0.35 -0.37 -0.55 8.40 7.82 1odpA2 ALA 10 HA -0.02 0.06 0.55 -0.75 4.34 4.17 1odpA2 ALA 10 HB3 -0.02 0.05 0.07 -0.04 1.41 1.48 1odpA2 ALA 11 H -0.01 0.35 -0.30 -0.55 8.40 7.89 1odpA2 ALA 11 HA -0.01 0.04 0.41 -0.75 4.34 4.03 1odpA2 ALA 11 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1odpA2 ARG 12 H -0.01 0.31 -0.34 -0.55 8.46 7.87 1odpA2 ARG 12 HA -0.01 0.08 0.57 -0.75 4.34 4.24 1odpA2 ARG 12 HB2 -0.01 0.04 0.11 -0.04 1.90 2.01 1odpA2 ARG 12 HB3 -0.01 0.11 0.16 -0.04 1.80 2.02 1odpA2 ARG 12 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 1odpA2 ARG 12 HG3 -0.01 -0.02 -0.16 -0.04 1.67 1.44 1odpA2 ARG 12 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 1odpA2 ARG 12 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1odpA2 LEU 13 H -0.01 0.41 -0.10 -0.55 8.37 8.13 1odpA2 LEU 13 HA -0.01 0.02 0.37 -0.75 4.35 3.98 1odpA2 LEU 13 HB2 -0.01 -0.00 0.13 -0.04 1.64 1.72 1odpA2 LEU 13 HB3 -0.01 0.10 0.19 -0.04 1.64 1.88 1odpA2 LEU 13 HG -0.01 0.03 -0.29 -0.04 1.64 1.32 1odpA2 LEU 13 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1odpA2 LEU 13 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 1odpA2 GLU 14 H -0.01 0.31 -0.60 -0.55 8.60 7.76 1odpA2 GLU 14 HA -0.01 0.03 0.32 -0.75 4.29 3.88 1odpA2 GLU 14 HB2 -0.01 0.13 0.09 -0.04 2.09 2.27 1odpA2 GLU 14 HB3 -0.00 0.12 0.08 -0.04 1.99 2.14 1odpA2 GLU 14 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1odpA2 GLU 14 HG3 -0.00 0.00 -0.09 -0.04 2.34 2.20 1odpA2 ALA 15 H -0.00 0.34 -0.25 -0.55 8.40 7.94 1odpA2 ALA 15 HA -0.00 0.04 0.38 -0.75 4.34 4.00 1odpA2 ALA 15 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1odpA2 LEU 16 H -0.00 0.31 -0.42 -0.55 8.37 7.71 1odpA2 LEU 16 HA -0.00 0.07 0.40 -0.75 4.35 4.06 1odpA2 LEU 16 HB2 -0.01 0.12 0.12 -0.04 1.64 1.84 1odpA2 LEU 16 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 1odpA2 LEU 16 HG -0.01 0.10 -0.03 -0.04 1.64 1.67 1odpA2 LEU 16 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1odpA2 LEU 16 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1odpA2 LYS 17 H -0.00 0.42 -0.15 -0.55 8.42 8.13 1odpA2 LYS 17 HA -0.00 0.07 0.51 -0.75 4.32 4.14 1odpA2 LYS 17 HB2 -0.00 -0.07 0.16 -0.04 1.87 1.92 1odpA2 LYS 17 HB3 -0.01 0.01 0.10 -0.04 1.79 1.86 1odpA2 LYS 17 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.42 1odpA2 LYS 17 HG3 -0.00 0.26 -0.04 -0.04 1.46 1.63 1odpA2 LYS 17 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 1odpA2 LYS 17 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1odpA2 LYS 17 HE2 -0.00 0.07 -0.11 -0.04 2.99 2.91 1odpA2 LYS 17 HE3 -0.00 -0.01 -0.34 -0.04 2.99 2.59 1odpA2 GLU 18 H -0.00 0.28 -0.80 -0.55 8.60 7.53 1odpA2 GLU 18 HA -0.00 0.09 0.74 -0.75 4.29 4.36 1odpA2 GLU 18 HB2 -0.00 0.13 0.07 -0.04 2.09 2.25 1odpA2 GLU 18 HB3 -0.00 0.13 0.17 -0.04 1.99 2.25 1odpA2 GLU 18 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 1odpA2 GLU 18 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 1odpA2 ASN 19 H -0.00 0.29 -0.58 -0.55 8.53 7.68 1odpA2 ASN 19 HA -0.00 0.07 0.52 -0.75 4.76 4.60 1odpA2 ASN 19 HB2 -0.00 0.18 -0.26 -0.04 2.88 2.76 1odpA2 ASN 19 HB3 -0.00 -0.01 -0.04 -0.04 2.79 2.70 1odpA2 ASN 19 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 1odpA2 ASN 19 HD22 -0.00 -0.05 -0.03 -0.04 7.74 7.61 1odpA2 GLY 20 H -0.00 0.25 -0.01 -0.55 8.43 8.12 1odpA2 GLY 20 HA2 -0.00 0.22 0.66 -0.51 4.01 4.37 1odpA2 GLY 20 HA3 -0.00 0.04 0.13 -0.51 4.01 3.67