============================================================================= 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 15.394 -2.254 4.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odrA2 TYR 1 HA 0.00 -0.15 0.29 -0.75 4.56 3.94 1odrA2 TYR 1 HB2 0.00 0.03 -0.02 -0.04 3.06 3.03 1odrA2 TYR 1 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 1odrA2 TYR 1 HD2 0.00 -0.04 0.03 -0.04 7.15 7.10 1odrA2 TYR 1 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 1odrA2 SER 2 H 0.03 0.10 0.11 -0.55 8.46 8.16 1odrA2 SER 2 HA -0.05 0.00 0.33 -0.75 4.49 4.02 1odrA2 SER 2 HB2 -0.34 0.13 -0.34 -0.04 3.95 3.35 1odrA2 SER 2 HB3 -0.16 0.05 0.22 -0.04 3.93 4.00 1odrA2 ASP 3 H -0.01 -0.29 -0.31 -0.55 8.40 7.24 1odrA2 ASP 3 HA -0.03 0.11 0.39 -0.75 4.63 4.35 1odrA2 ASP 3 HB2 -0.09 0.27 -0.27 -0.04 2.71 2.58 1odrA2 ASP 3 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 1odrA2 GLU 4 H 0.04 0.22 0.03 -0.55 8.60 8.34 1odrA2 GLU 4 HA 0.02 0.27 0.91 -0.75 4.29 4.73 1odrA2 GLU 4 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 1odrA2 GLU 4 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 1odrA2 GLU 4 HG2 0.04 0.03 -0.09 -0.04 2.34 2.28 1odrA2 GLU 4 HG3 0.08 0.08 0.04 -0.04 2.34 2.51 1odrA2 LEU 5 H 0.05 0.12 0.13 -0.55 8.37 8.12 1odrA2 LEU 5 HA 0.02 0.17 0.42 -0.75 4.35 4.21 1odrA2 LEU 5 HB2 0.06 -0.18 0.16 -0.04 1.64 1.63 1odrA2 LEU 5 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 1odrA2 LEU 5 HG 0.05 0.01 0.06 -0.04 1.64 1.72 1odrA2 LEU 5 HD13 0.08 0.02 0.07 -0.04 0.93 1.06 1odrA2 LEU 5 HD23 0.02 0.02 0.03 -0.04 0.89 0.93 1odrA2 ARG 6 H 0.01 -0.10 -0.28 -0.55 8.46 7.54 1odrA2 ARG 6 HA 0.01 0.14 0.45 -0.75 4.34 4.18 1odrA2 ARG 6 HB2 -0.01 -0.13 -0.01 -0.04 1.90 1.71 1odrA2 ARG 6 HB3 -0.01 0.11 -0.15 -0.04 1.80 1.71 1odrA2 ARG 6 HG2 -0.00 0.04 -0.10 -0.04 1.67 1.56 1odrA2 ARG 6 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1odrA2 ARG 6 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1odrA2 ARG 6 HD3 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1odrA2 GLN 7 H 0.01 0.13 -0.48 -0.55 8.47 7.57 1odrA2 GLN 7 HA 0.00 0.09 0.40 -0.75 4.36 4.09 1odrA2 GLN 7 HB2 0.01 0.16 0.13 -0.04 2.15 2.41 1odrA2 GLN 7 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 1odrA2 GLN 7 HG2 -0.00 -0.08 -0.01 -0.04 2.40 2.26 1odrA2 GLN 7 HG3 0.00 0.30 0.13 -0.04 2.39 2.79 1odrA2 GLN 7 HE21 0.00 -0.04 0.01 -0.04 6.97 6.91 1odrA2 GLN 7 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1odrA2 ARG 8 H 0.01 0.32 -0.21 -0.55 8.46 8.03 1odrA2 ARG 8 HA 0.01 0.07 0.43 -0.75 4.34 4.10 1odrA2 ARG 8 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 1odrA2 ARG 8 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1odrA2 ARG 8 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 1odrA2 ARG 8 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1odrA2 ARG 8 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1odrA2 ARG 8 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1odrA2 LEU 9 H 0.01 0.29 -0.46 -0.55 8.37 7.66 1odrA2 LEU 9 HA 0.01 0.05 0.48 -0.75 4.35 4.14 1odrA2 LEU 9 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1odrA2 LEU 9 HB3 0.01 0.10 0.20 -0.04 1.64 1.91 1odrA2 LEU 9 HG 0.00 0.06 -0.28 -0.04 1.64 1.39 1odrA2 LEU 9 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1odrA2 LEU 9 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1odrA2 ALA 10 H 0.00 0.42 -0.18 -0.55 8.40 8.09 1odrA2 ALA 10 HA 0.00 0.03 0.44 -0.75 4.34 4.05 1odrA2 ALA 10 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 1odrA2 ALA 11 H 0.00 0.31 -0.48 -0.55 8.40 7.69 1odrA2 ALA 11 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1odrA2 ALA 11 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1odrA2 ARG 12 H 0.00 0.34 -0.29 -0.55 8.46 7.97 1odrA2 ARG 12 HA 0.00 0.07 0.56 -0.75 4.34 4.22 1odrA2 ARG 12 HB2 0.00 0.14 0.21 -0.04 1.90 2.21 1odrA2 ARG 12 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 1odrA2 ARG 12 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1odrA2 ARG 12 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 1odrA2 ARG 12 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1odrA2 ARG 12 HD3 0.00 0.27 0.08 -0.04 3.22 3.53 1odrA2 LEU 13 H 0.00 0.43 -0.10 -0.55 8.37 8.16 1odrA2 LEU 13 HA 0.00 0.07 0.54 -0.75 4.35 4.20 1odrA2 LEU 13 HB2 0.00 0.10 0.11 -0.04 1.64 1.81 1odrA2 LEU 13 HB3 0.00 -0.03 0.11 -0.04 1.64 1.67 1odrA2 LEU 13 HG 0.00 -0.01 -0.02 -0.04 1.64 1.58 1odrA2 LEU 13 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1odrA2 LEU 13 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1odrA2 GLU 14 H 0.00 0.25 -0.73 -0.55 8.60 7.57 1odrA2 GLU 14 HA 0.00 0.05 0.60 -0.75 4.29 4.20 1odrA2 GLU 14 HB2 0.00 0.15 0.19 -0.04 2.09 2.39 1odrA2 GLU 14 HB3 0.00 0.00 0.05 -0.04 1.99 2.00 1odrA2 GLU 14 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1odrA2 GLU 14 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 1odrA2 ALA 15 H 0.00 0.34 -0.08 -0.55 8.40 8.12 1odrA2 ALA 15 HA 0.00 0.12 0.57 -0.75 4.34 4.28 1odrA2 ALA 15 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1odrA2 LEU 16 H 0.00 0.07 -0.91 -0.55 8.37 6.98 1odrA2 LEU 16 HA 0.00 0.22 0.84 -0.75 4.35 4.65 1odrA2 LEU 16 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 1odrA2 LEU 16 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.54 1odrA2 LEU 16 HG 0.00 0.03 -0.14 -0.04 1.64 1.50 1odrA2 LEU 16 HD13 0.00 0.05 -0.14 -0.04 0.93 0.80 1odrA2 LEU 16 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1odrA2 LYS 17 H 0.00 0.32 0.01 -0.55 8.42 8.19 1odrA2 LYS 17 HA 0.00 0.13 0.70 -0.75 4.32 4.40 1odrA2 LYS 17 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 1odrA2 LYS 17 HB3 0.00 0.19 0.19 -0.04 1.79 2.13 1odrA2 LYS 17 HG2 0.00 0.05 -0.33 -0.04 1.46 1.14 1odrA2 LYS 17 HG3 0.00 -0.05 -0.10 -0.04 1.46 1.27 1odrA2 LYS 17 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1odrA2 LYS 17 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 1odrA2 LYS 17 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1odrA2 LYS 17 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1odrA2 GLU 18 H 0.00 0.17 -0.18 -0.55 8.60 8.05 1odrA2 GLU 18 HA 0.00 -0.05 0.34 -0.75 4.29 3.83 1odrA2 GLU 18 HB2 0.00 0.17 0.17 -0.04 2.09 2.39 1odrA2 GLU 18 HB3 0.00 0.00 0.10 -0.04 1.99 2.06 1odrA2 GLU 18 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1odrA2 GLU 18 HG3 0.00 0.01 -0.19 -0.04 2.34 2.12 1odrA2 ASN 19 H 0.00 0.13 0.17 -0.55 8.53 8.29 1odrA2 ASN 19 HA 0.00 0.01 0.41 -0.75 4.76 4.43 1odrA2 ASN 19 HB2 0.00 0.14 -0.70 -0.04 2.88 2.28 1odrA2 ASN 19 HB3 0.00 -0.11 -0.04 -0.04 2.79 2.59 1odrA2 ASN 19 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.92 1odrA2 ASN 19 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 1odrA2 GLY 20 H 0.00 0.32 0.09 -0.55 8.43 8.29 1odrA2 GLY 20 HA2 -0.00 0.13 0.35 -0.51 4.01 3.98 1odrA2 GLY 20 HA3 0.00 0.06 0.23 -0.51 4.01 3.79