============================================================================= 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 4.552 11.476 2.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odpA1 TYR 1 HA 0.00 0.01 0.19 -0.75 4.56 4.00 1odpA1 TYR 1 HB2 0.00 -0.02 -0.11 -0.04 3.06 2.89 1odpA1 TYR 1 HB3 0.00 0.03 0.00 -0.04 2.98 2.98 1odpA1 TYR 1 HD2 0.00 0.10 -0.42 -0.04 7.15 6.80 1odpA1 TYR 1 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 1odpA1 SER 2 H -0.85 0.22 0.02 -0.55 8.46 7.30 1odpA1 SER 2 HA -0.24 -0.04 0.44 -0.75 4.49 3.90 1odpA1 SER 2 HB2 -0.07 0.07 -0.22 -0.04 3.95 3.70 1odpA1 SER 2 HB3 0.01 0.03 0.31 -0.04 3.93 4.23 1odpA1 ASP 3 H 0.02 0.18 0.12 -0.55 8.40 8.17 1odpA1 ASP 3 HA 0.31 0.07 0.29 -0.75 4.63 4.54 1odpA1 ASP 3 HB2 0.07 0.02 0.16 -0.04 2.71 2.92 1odpA1 ASP 3 HB3 0.06 0.02 0.06 -0.04 2.70 2.79 1odpA1 GLU 4 H 0.06 0.11 -0.32 -0.55 8.60 7.91 1odpA1 GLU 4 HA 0.04 0.07 0.30 -0.75 4.29 3.95 1odpA1 GLU 4 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 1odpA1 GLU 4 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1odpA1 GLU 4 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 1odpA1 GLU 4 HG3 0.03 0.06 -0.14 -0.04 2.34 2.25 1odpA1 LEU 5 H 0.08 0.38 -0.05 -0.55 8.37 8.24 1odpA1 LEU 5 HA 0.03 0.03 0.38 -0.75 4.35 4.04 1odpA1 LEU 5 HB2 0.10 0.40 0.18 -0.04 1.64 2.28 1odpA1 LEU 5 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 1odpA1 LEU 5 HG 0.03 -0.09 0.07 -0.04 1.64 1.61 1odpA1 LEU 5 HD13 0.03 0.06 0.08 -0.04 0.93 1.07 1odpA1 LEU 5 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 1odpA1 ARG 6 H 0.09 0.30 -0.42 -0.55 8.46 7.88 1odpA1 ARG 6 HA -0.03 0.08 0.48 -0.75 4.34 4.12 1odpA1 ARG 6 HB2 -0.16 0.01 -0.04 -0.04 1.90 1.67 1odpA1 ARG 6 HB3 -0.05 0.14 0.04 -0.04 1.80 1.88 1odpA1 ARG 6 HG2 -0.18 0.01 -0.08 -0.04 1.67 1.38 1odpA1 ARG 6 HG3 -0.11 -0.04 -0.04 -0.04 1.67 1.43 1odpA1 ARG 6 HD2 -0.27 0.00 -0.02 -0.04 3.22 2.89 1odpA1 ARG 6 HD3 -0.66 -0.00 -0.04 -0.04 3.22 2.47 1odpA1 GLN 7 H 0.02 0.38 -0.13 -0.55 8.47 8.18 1odpA1 GLN 7 HA -0.01 0.04 0.46 -0.75 4.36 4.09 1odpA1 GLN 7 HB2 0.02 0.15 0.18 -0.04 2.15 2.45 1odpA1 GLN 7 HB3 0.01 -0.01 0.01 -0.04 2.02 1.98 1odpA1 GLN 7 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1odpA1 GLN 7 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1odpA1 GLN 7 HE21 0.00 0.00 -0.00 -0.04 6.97 6.94 1odpA1 GLN 7 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1odpA1 ARG 8 H 0.01 0.33 -0.48 -0.55 8.46 7.77 1odpA1 ARG 8 HA 0.00 0.05 0.53 -0.75 4.34 4.18 1odpA1 ARG 8 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1odpA1 ARG 8 HB3 0.01 0.25 0.16 -0.04 1.80 2.18 1odpA1 ARG 8 HG2 0.01 -0.03 0.05 -0.04 1.67 1.65 1odpA1 ARG 8 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1odpA1 ARG 8 HD2 0.00 0.00 -0.65 -0.04 3.22 2.54 1odpA1 ARG 8 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 1odpA1 LEU 9 H -0.00 0.39 -0.17 -0.55 8.37 8.04 1odpA1 LEU 9 HA -0.00 0.03 0.56 -0.75 4.35 4.18 1odpA1 LEU 9 HB2 -0.02 0.20 0.20 -0.04 1.64 1.98 1odpA1 LEU 9 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 1odpA1 LEU 9 HG -0.00 0.11 0.11 -0.04 1.64 1.82 1odpA1 LEU 9 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1odpA1 LEU 9 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 1odpA1 ALA 10 H -0.01 0.32 -0.44 -0.55 8.40 7.73 1odpA1 ALA 10 HA -0.01 0.04 0.51 -0.75 4.34 4.13 1odpA1 ALA 10 HB3 -0.01 0.07 0.10 -0.04 1.41 1.52 1odpA1 ALA 11 H -0.00 0.34 -0.37 -0.55 8.40 7.82 1odpA1 ALA 11 HA -0.00 0.05 0.46 -0.75 4.34 4.09 1odpA1 ALA 11 HB3 -0.00 0.06 0.14 -0.04 1.41 1.56 1odpA1 ARG 12 H -0.00 0.30 -0.35 -0.55 8.46 7.86 1odpA1 ARG 12 HA -0.00 0.08 0.63 -0.75 4.34 4.29 1odpA1 ARG 12 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 1odpA1 ARG 12 HB3 -0.00 0.15 0.17 -0.04 1.80 2.08 1odpA1 ARG 12 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1odpA1 ARG 12 HG3 -0.00 -0.03 -0.16 -0.04 1.67 1.44 1odpA1 ARG 12 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1odpA1 ARG 12 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1odpA1 LEU 13 H -0.01 0.43 -0.06 -0.55 8.37 8.19 1odpA1 LEU 13 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1odpA1 LEU 13 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1odpA1 LEU 13 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 1odpA1 LEU 13 HG -0.01 0.04 -0.33 -0.04 1.64 1.29 1odpA1 LEU 13 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1odpA1 LEU 13 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1odpA1 GLU 14 H -0.00 0.22 -0.78 -0.55 8.60 7.49 1odpA1 GLU 14 HA -0.00 0.05 0.31 -0.75 4.29 3.89 1odpA1 GLU 14 HB2 -0.00 0.13 0.11 -0.04 2.09 2.29 1odpA1 GLU 14 HB3 -0.00 0.19 0.11 -0.04 1.99 2.24 1odpA1 GLU 14 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.16 1odpA1 GLU 14 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1odpA1 ALA 15 H -0.00 0.36 -0.21 -0.55 8.40 7.99 1odpA1 ALA 15 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1odpA1 ALA 15 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 1odpA1 LEU 16 H -0.00 0.36 -0.35 -0.55 8.37 7.83 1odpA1 LEU 16 HA -0.00 0.04 0.46 -0.75 4.35 4.09 1odpA1 LEU 16 HB2 -0.00 0.12 0.09 -0.04 1.64 1.81 1odpA1 LEU 16 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 1odpA1 LEU 16 HG -0.00 0.10 -0.02 -0.04 1.64 1.68 1odpA1 LEU 16 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1odpA1 LEU 16 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1odpA1 LYS 17 H -0.00 0.35 -0.28 -0.55 8.42 7.94 1odpA1 LYS 17 HA -0.00 0.10 0.37 -0.75 4.32 4.03 1odpA1 LYS 17 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.88 1odpA1 LYS 17 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 1odpA1 LYS 17 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.35 1odpA1 LYS 17 HG3 -0.00 0.20 -0.08 -0.04 1.46 1.53 1odpA1 LYS 17 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.57 1odpA1 LYS 17 HD3 -0.00 -0.09 -0.06 -0.04 1.68 1.49 1odpA1 LYS 17 HE2 -0.00 -0.07 -0.10 -0.04 2.99 2.78 1odpA1 LYS 17 HE3 -0.00 0.10 -0.66 -0.04 2.99 2.39 1odpA1 GLU 18 H -0.00 0.19 -0.51 -0.55 8.60 7.73 1odpA1 GLU 18 HA -0.00 0.02 0.38 -0.75 4.29 3.94 1odpA1 GLU 18 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 1odpA1 GLU 18 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 1odpA1 GLU 18 HG2 -0.00 -0.05 -0.07 -0.04 2.34 2.17 1odpA1 GLU 18 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 1odpA1 ASN 19 H -0.00 0.09 -0.06 -0.55 8.53 8.01 1odpA1 ASN 19 HA -0.00 0.05 0.45 -0.75 4.76 4.50 1odpA1 ASN 19 HB2 -0.00 0.01 0.15 -0.04 2.88 2.99 1odpA1 ASN 19 HB3 -0.00 -0.00 0.04 -0.04 2.79 2.78 1odpA1 ASN 19 HD21 -0.00 0.06 0.04 -0.04 7.03 7.08 1odpA1 ASN 19 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1odpA1 GLY 20 H -0.00 0.08 -0.11 -0.55 8.43 7.85 1odpA1 GLY 20 HA2 -0.00 0.26 0.67 -0.51 4.01 4.42 1odpA1 GLY 20 HA3 -0.00 -0.04 0.10 -0.51 4.01 3.56