============================================================================= 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 2.974 11.506 1.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odpA4 TYR 1 HA 0.00 -0.24 0.15 -0.75 4.56 3.72 1odpA4 TYR 1 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 1odpA4 TYR 1 HB3 0.00 0.05 0.12 -0.04 2.98 3.11 1odpA4 TYR 1 HD2 0.00 -0.10 -0.01 -0.04 7.15 7.00 1odpA4 TYR 1 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1odpA4 SER 2 H 0.14 -0.12 -0.00 -0.55 8.46 7.93 1odpA4 SER 2 HA -0.17 0.17 0.48 -0.75 4.49 4.21 1odpA4 SER 2 HB2 -0.04 0.01 0.20 -0.04 3.95 4.08 1odpA4 SER 2 HB3 -0.04 0.26 -0.05 -0.04 3.93 4.05 1odpA4 ASP 3 H 0.04 0.17 0.08 -0.55 8.40 8.13 1odpA4 ASP 3 HA 0.04 0.10 0.42 -0.75 4.63 4.43 1odpA4 ASP 3 HB2 -0.02 0.08 -0.32 -0.04 2.71 2.40 1odpA4 ASP 3 HB3 0.00 0.01 0.43 -0.04 2.70 3.09 1odpA4 GLU 4 H 0.02 0.56 0.10 -0.55 8.60 8.74 1odpA4 GLU 4 HA 0.02 0.12 0.40 -0.75 4.29 4.08 1odpA4 GLU 4 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1odpA4 GLU 4 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1odpA4 GLU 4 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1odpA4 GLU 4 HG3 0.01 0.08 0.10 -0.04 2.34 2.48 1odpA4 LEU 5 H 0.06 0.05 -0.39 -0.55 8.37 7.54 1odpA4 LEU 5 HA 0.03 0.20 0.50 -0.75 4.35 4.33 1odpA4 LEU 5 HB2 0.10 -0.18 0.03 -0.04 1.64 1.55 1odpA4 LEU 5 HB3 0.05 0.12 0.01 -0.04 1.64 1.79 1odpA4 LEU 5 HG 0.03 -0.05 -0.08 -0.04 1.64 1.50 1odpA4 LEU 5 HD13 0.04 0.04 -0.07 -0.04 0.93 0.90 1odpA4 LEU 5 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 1odpA4 ARG 6 H 0.12 -0.02 -0.27 -0.55 8.46 7.74 1odpA4 ARG 6 HA 0.00 0.17 0.56 -0.75 4.34 4.32 1odpA4 ARG 6 HB2 0.35 -0.11 0.10 -0.04 1.90 2.20 1odpA4 ARG 6 HB3 0.15 0.12 0.11 -0.04 1.80 2.13 1odpA4 ARG 6 HG2 -0.13 0.03 0.05 -0.04 1.67 1.58 1odpA4 ARG 6 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 1odpA4 ARG 6 HD2 0.07 0.03 -0.07 -0.04 3.22 3.21 1odpA4 ARG 6 HD3 0.03 0.00 -0.43 -0.04 3.22 2.79 1odpA4 GLN 7 H 0.05 0.36 -0.15 -0.55 8.47 8.18 1odpA4 GLN 7 HA 0.02 0.08 0.49 -0.75 4.36 4.19 1odpA4 GLN 7 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 1odpA4 GLN 7 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 1odpA4 GLN 7 HG2 0.02 0.03 0.13 -0.04 2.40 2.55 1odpA4 GLN 7 HG3 0.02 0.05 -0.32 -0.04 2.39 2.10 1odpA4 GLN 7 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1odpA4 GLN 7 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1odpA4 ARG 8 H 0.02 0.17 -0.57 -0.55 8.46 7.53 1odpA4 ARG 8 HA 0.01 0.08 0.56 -0.75 4.34 4.23 1odpA4 ARG 8 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 1odpA4 ARG 8 HB3 0.01 0.21 0.15 -0.04 1.80 2.14 1odpA4 ARG 8 HG2 0.00 -0.03 -0.10 -0.04 1.67 1.50 1odpA4 ARG 8 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1odpA4 ARG 8 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1odpA4 ARG 8 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1odpA4 LEU 9 H 0.00 0.31 -0.28 -0.55 8.37 7.86 1odpA4 LEU 9 HA -0.01 0.05 0.56 -0.75 4.35 4.20 1odpA4 LEU 9 HB2 -0.03 0.16 0.22 -0.04 1.64 1.94 1odpA4 LEU 9 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.57 1odpA4 LEU 9 HG -0.04 0.02 0.07 -0.04 1.64 1.66 1odpA4 LEU 9 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 1odpA4 LEU 9 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1odpA4 ALA 10 H -0.00 0.24 -0.49 -0.55 8.40 7.61 1odpA4 ALA 10 HA -0.01 0.06 0.54 -0.75 4.34 4.18 1odpA4 ALA 10 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 1odpA4 ALA 11 H 0.00 0.37 -0.30 -0.55 8.40 7.92 1odpA4 ALA 11 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1odpA4 ALA 11 HB3 0.00 0.05 0.13 -0.04 1.41 1.56 1odpA4 ARG 12 H -0.00 0.29 -0.34 -0.55 8.46 7.85 1odpA4 ARG 12 HA -0.00 0.09 0.57 -0.75 4.34 4.23 1odpA4 ARG 12 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 1odpA4 ARG 12 HB3 -0.01 0.13 0.14 -0.04 1.80 2.02 1odpA4 ARG 12 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 1odpA4 ARG 12 HG3 -0.01 -0.03 -0.12 -0.04 1.67 1.47 1odpA4 ARG 12 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 1odpA4 ARG 12 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1odpA4 LEU 13 H -0.01 0.41 -0.12 -0.55 8.37 8.10 1odpA4 LEU 13 HA -0.01 0.02 0.47 -0.75 4.35 4.09 1odpA4 LEU 13 HB2 -0.01 -0.00 0.13 -0.04 1.64 1.71 1odpA4 LEU 13 HB3 -0.01 0.11 0.19 -0.04 1.64 1.89 1odpA4 LEU 13 HG -0.01 0.03 -0.31 -0.04 1.64 1.31 1odpA4 LEU 13 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 1odpA4 LEU 13 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1odpA4 GLU 14 H -0.00 0.25 -0.70 -0.55 8.60 7.60 1odpA4 GLU 14 HA -0.00 0.04 0.36 -0.75 4.29 3.93 1odpA4 GLU 14 HB2 -0.00 0.11 0.12 -0.04 2.09 2.28 1odpA4 GLU 14 HB3 -0.00 0.19 0.13 -0.04 1.99 2.27 1odpA4 GLU 14 HG2 -0.00 -0.00 -0.10 -0.04 2.34 2.20 1odpA4 GLU 14 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1odpA4 ALA 15 H -0.00 0.35 -0.18 -0.55 8.40 8.02 1odpA4 ALA 15 HA -0.00 0.06 0.48 -0.75 4.34 4.13 1odpA4 ALA 15 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1odpA4 LEU 16 H -0.00 0.35 -0.33 -0.55 8.37 7.84 1odpA4 LEU 16 HA -0.00 0.10 0.41 -0.75 4.35 4.10 1odpA4 LEU 16 HB2 -0.00 0.08 0.08 -0.04 1.64 1.75 1odpA4 LEU 16 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.53 1odpA4 LEU 16 HG -0.00 0.16 0.00 -0.04 1.64 1.76 1odpA4 LEU 16 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1odpA4 LEU 16 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1odpA4 LYS 17 H -0.00 0.34 -0.31 -0.55 8.42 7.89 1odpA4 LYS 17 HA -0.00 -0.02 0.35 -0.75 4.32 3.89 1odpA4 LYS 17 HB2 -0.00 -0.08 0.10 -0.04 1.87 1.85 1odpA4 LYS 17 HB3 -0.00 0.13 0.13 -0.04 1.79 2.01 1odpA4 LYS 17 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.45 1odpA4 LYS 17 HG3 -0.00 0.17 -0.06 -0.04 1.46 1.53 1odpA4 LYS 17 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.53 1odpA4 LYS 17 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 1odpA4 LYS 17 HE2 -0.00 0.13 -0.76 -0.04 2.99 2.32 1odpA4 LYS 17 HE3 -0.00 -0.07 -0.20 -0.04 2.99 2.68 1odpA4 GLU 18 H -0.00 0.24 -0.64 -0.55 8.60 7.65 1odpA4 GLU 18 HA -0.00 0.09 0.71 -0.75 4.29 4.33 1odpA4 GLU 18 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1odpA4 GLU 18 HB3 -0.00 0.14 0.17 -0.04 1.99 2.26 1odpA4 GLU 18 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.38 1odpA4 GLU 18 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1odpA4 ASN 19 H -0.00 0.29 -0.57 -0.55 8.53 7.70 1odpA4 ASN 19 HA -0.00 0.11 0.53 -0.75 4.76 4.64 1odpA4 ASN 19 HB2 -0.00 0.13 -0.07 -0.04 2.88 2.90 1odpA4 ASN 19 HB3 -0.00 0.03 0.06 -0.04 2.79 2.83 1odpA4 ASN 19 HD21 -0.00 0.05 0.04 -0.04 7.03 7.09 1odpA4 ASN 19 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 1odpA4 GLY 20 H -0.00 0.19 0.04 -0.55 8.43 8.10 1odpA4 GLY 20 HA2 -0.00 0.11 0.24 -0.51 4.01 3.85 1odpA4 GLY 20 HA3 -0.00 0.08 0.25 -0.51 4.01 3.83