============================================================================= 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 16.037 -0.277 2.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odrA3 TYR 1 HA 0.00 -0.05 0.22 -0.75 4.56 3.97 1odrA3 TYR 1 HB2 0.00 0.03 0.06 -0.04 3.06 3.11 1odrA3 TYR 1 HB3 0.00 -0.22 -0.03 -0.04 2.98 2.68 1odrA3 TYR 1 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1odrA3 TYR 1 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 1odrA3 SER 2 H 0.13 0.18 -0.00 -0.55 8.46 8.23 1odrA3 SER 2 HA 0.05 0.00 0.73 -0.75 4.49 4.52 1odrA3 SER 2 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1odrA3 SER 2 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 1odrA3 ASP 3 H 0.03 -0.16 0.10 -0.55 8.40 7.82 1odrA3 ASP 3 HA 0.00 0.16 0.50 -0.75 4.63 4.53 1odrA3 ASP 3 HB2 -0.01 0.03 -0.43 -0.04 2.71 2.27 1odrA3 ASP 3 HB3 -0.04 0.01 -0.06 -0.04 2.70 2.56 1odrA3 GLU 4 H -0.03 0.09 0.17 -0.55 8.60 8.28 1odrA3 GLU 4 HA -0.03 0.29 0.90 -0.75 4.29 4.69 1odrA3 GLU 4 HB2 -0.05 0.03 0.05 -0.04 2.09 2.07 1odrA3 GLU 4 HB3 -0.05 0.09 0.09 -0.04 1.99 2.08 1odrA3 GLU 4 HG2 -0.09 0.05 -0.09 -0.04 2.34 2.17 1odrA3 GLU 4 HG3 -0.18 -0.05 0.02 -0.04 2.34 2.09 1odrA3 LEU 5 H 0.02 -0.11 0.10 -0.55 8.37 7.84 1odrA3 LEU 5 HA 0.02 0.24 0.72 -0.75 4.35 4.57 1odrA3 LEU 5 HB2 0.06 0.10 0.03 -0.04 1.64 1.79 1odrA3 LEU 5 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 1odrA3 LEU 5 HG 0.05 -0.10 -0.13 -0.04 1.64 1.42 1odrA3 LEU 5 HD13 0.16 0.03 -0.00 -0.04 0.93 1.07 1odrA3 LEU 5 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 1odrA3 ARG 6 H 0.02 -0.15 -0.08 -0.55 8.46 7.70 1odrA3 ARG 6 HA 0.01 0.20 0.57 -0.75 4.34 4.38 1odrA3 ARG 6 HB2 0.02 -0.08 -0.02 -0.04 1.90 1.78 1odrA3 ARG 6 HB3 0.01 0.04 -0.12 -0.04 1.80 1.70 1odrA3 ARG 6 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 1odrA3 ARG 6 HG3 0.01 0.03 0.03 -0.04 1.67 1.71 1odrA3 ARG 6 HD2 0.01 0.04 -0.10 -0.04 3.22 3.14 1odrA3 ARG 6 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 1odrA3 GLN 7 H 0.00 0.10 -0.38 -0.55 8.47 7.65 1odrA3 GLN 7 HA 0.00 0.13 0.50 -0.75 4.36 4.24 1odrA3 GLN 7 HB2 -0.00 0.08 -0.01 -0.04 2.15 2.18 1odrA3 GLN 7 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 1odrA3 GLN 7 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.36 1odrA3 GLN 7 HG3 -0.00 0.04 0.02 -0.04 2.39 2.40 1odrA3 GLN 7 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 1odrA3 GLN 7 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 1odrA3 ARG 8 H 0.01 0.09 -0.46 -0.55 8.46 7.55 1odrA3 ARG 8 HA 0.00 0.08 0.46 -0.75 4.34 4.14 1odrA3 ARG 8 HB2 0.01 -0.00 0.17 -0.04 1.90 2.04 1odrA3 ARG 8 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 1odrA3 ARG 8 HG2 0.00 -0.02 0.05 -0.04 1.67 1.65 1odrA3 ARG 8 HG3 0.00 0.26 0.15 -0.04 1.67 2.04 1odrA3 ARG 8 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 1odrA3 ARG 8 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1odrA3 LEU 9 H 0.01 0.20 -0.63 -0.55 8.37 7.40 1odrA3 LEU 9 HA 0.01 0.09 0.63 -0.75 4.35 4.33 1odrA3 LEU 9 HB2 0.01 -0.00 0.10 -0.04 1.64 1.70 1odrA3 LEU 9 HB3 0.01 0.09 0.22 -0.04 1.64 1.92 1odrA3 LEU 9 HG 0.01 0.04 -0.34 -0.04 1.64 1.30 1odrA3 LEU 9 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1odrA3 LEU 9 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1odrA3 ALA 10 H 0.00 0.38 -0.13 -0.55 8.40 8.11 1odrA3 ALA 10 HA 0.00 0.06 0.50 -0.75 4.34 4.15 1odrA3 ALA 10 HB3 0.00 0.05 0.09 -0.04 1.41 1.52 1odrA3 ALA 11 H 0.00 0.28 -0.50 -0.55 8.40 7.63 1odrA3 ALA 11 HA 0.00 0.07 0.39 -0.75 4.34 4.05 1odrA3 ALA 11 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1odrA3 ARG 12 H 0.00 0.31 -0.25 -0.55 8.46 7.97 1odrA3 ARG 12 HA 0.00 0.06 0.54 -0.75 4.34 4.18 1odrA3 ARG 12 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 1odrA3 ARG 12 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 1odrA3 ARG 12 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 1odrA3 ARG 12 HG3 0.00 0.00 0.04 -0.04 1.67 1.68 1odrA3 ARG 12 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1odrA3 ARG 12 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1odrA3 LEU 13 H 0.00 0.39 -0.29 -0.55 8.37 7.93 1odrA3 LEU 13 HA 0.00 0.04 0.46 -0.75 4.35 4.10 1odrA3 LEU 13 HB2 0.00 0.09 0.12 -0.04 1.64 1.81 1odrA3 LEU 13 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1odrA3 LEU 13 HG 0.00 0.03 0.01 -0.04 1.64 1.64 1odrA3 LEU 13 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1odrA3 LEU 13 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1odrA3 GLU 14 H 0.00 0.26 -0.56 -0.55 8.60 7.76 1odrA3 GLU 14 HA 0.00 0.06 0.48 -0.75 4.29 4.08 1odrA3 GLU 14 HB2 0.00 0.11 0.19 -0.04 2.09 2.36 1odrA3 GLU 14 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 1odrA3 GLU 14 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 1odrA3 GLU 14 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1odrA3 ALA 15 H 0.00 0.33 -0.12 -0.55 8.40 8.07 1odrA3 ALA 15 HA 0.00 0.07 0.41 -0.75 4.34 4.07 1odrA3 ALA 15 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1odrA3 LEU 16 H 0.00 0.26 -0.34 -0.55 8.37 7.75 1odrA3 LEU 16 HA 0.00 0.05 0.38 -0.75 4.35 4.03 1odrA3 LEU 16 HB2 0.00 0.01 0.12 -0.04 1.64 1.74 1odrA3 LEU 16 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 1odrA3 LEU 16 HG 0.00 0.01 0.03 -0.04 1.64 1.64 1odrA3 LEU 16 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1odrA3 LEU 16 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1odrA3 LYS 17 H 0.00 0.36 -0.53 -0.55 8.42 7.69 1odrA3 LYS 17 HA 0.00 0.11 0.68 -0.75 4.32 4.36 1odrA3 LYS 17 HB2 0.00 -0.02 0.06 -0.04 1.87 1.86 1odrA3 LYS 17 HB3 0.00 0.14 0.16 -0.04 1.79 2.04 1odrA3 LYS 17 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1odrA3 LYS 17 HG3 0.00 -0.04 0.16 -0.04 1.46 1.54 1odrA3 LYS 17 HD2 0.00 -0.16 0.08 -0.04 1.69 1.57 1odrA3 LYS 17 HD3 0.00 0.10 0.07 -0.04 1.68 1.81 1odrA3 LYS 17 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1odrA3 LYS 17 HE3 0.00 0.01 0.05 -0.04 2.99 3.00 1odrA3 GLU 18 H 0.00 0.37 -0.72 -0.55 8.60 7.70 1odrA3 GLU 18 HA 0.00 0.08 0.79 -0.75 4.29 4.41 1odrA3 GLU 18 HB2 0.00 0.11 0.12 -0.04 2.09 2.28 1odrA3 GLU 18 HB3 0.00 0.02 0.24 -0.04 1.99 2.21 1odrA3 GLU 18 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.24 1odrA3 GLU 18 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.28 1odrA3 ASN 19 H 0.00 0.24 -0.10 -0.55 8.53 8.13 1odrA3 ASN 19 HA 0.00 0.05 0.51 -0.75 4.76 4.57 1odrA3 ASN 19 HB2 0.00 0.03 -0.55 -0.04 2.88 2.32 1odrA3 ASN 19 HB3 0.00 0.08 -0.10 -0.04 2.79 2.73 1odrA3 ASN 19 HD21 0.00 0.21 0.26 -0.04 7.03 7.46 1odrA3 ASN 19 HD22 0.00 -0.09 0.06 -0.04 7.74 7.67 1odrA3 GLY 20 H 0.00 0.12 -0.03 -0.55 8.43 7.98 1odrA3 GLY 20 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 1odrA3 GLY 20 HA3 0.00 0.23 0.68 -0.51 4.01 4.41