============================================================================= 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 13.249 -4.983 1.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odrA4 TYR 1 HA 0.00 0.01 0.24 -0.75 4.56 4.06 1odrA4 TYR 1 HB2 0.00 0.05 0.06 -0.04 3.06 3.12 1odrA4 TYR 1 HB3 0.00 -0.00 0.02 -0.04 2.98 2.95 1odrA4 TYR 1 HD2 0.00 -0.02 0.02 -0.04 7.15 7.11 1odrA4 TYR 1 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 1odrA4 SER 2 H 0.03 0.32 0.04 -0.55 8.46 8.30 1odrA4 SER 2 HA -0.16 0.12 0.86 -0.75 4.49 4.55 1odrA4 SER 2 HB2 -0.29 0.06 -0.08 -0.04 3.95 3.60 1odrA4 SER 2 HB3 -0.07 0.03 0.16 -0.04 3.93 4.01 1odrA4 ASP 3 H -0.02 -0.13 -0.04 -0.55 8.40 7.66 1odrA4 ASP 3 HA -0.02 0.12 0.38 -0.75 4.63 4.36 1odrA4 ASP 3 HB2 -0.01 0.27 0.23 -0.04 2.71 3.16 1odrA4 ASP 3 HB3 0.00 -0.07 -0.18 -0.04 2.70 2.41 1odrA4 GLU 4 H 0.01 0.17 0.14 -0.55 8.60 8.37 1odrA4 GLU 4 HA 0.01 0.26 0.85 -0.75 4.29 4.65 1odrA4 GLU 4 HB2 0.03 0.04 0.05 -0.04 2.09 2.16 1odrA4 GLU 4 HB3 0.01 0.07 0.08 -0.04 1.99 2.12 1odrA4 GLU 4 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1odrA4 GLU 4 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.23 1odrA4 LEU 5 H 0.01 -0.04 0.04 -0.55 8.37 7.84 1odrA4 LEU 5 HA 0.02 0.22 0.66 -0.75 4.35 4.49 1odrA4 LEU 5 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 1odrA4 LEU 5 HB3 0.04 0.08 -0.00 -0.04 1.64 1.71 1odrA4 LEU 5 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 1odrA4 LEU 5 HD13 0.14 0.02 0.04 -0.04 0.93 1.09 1odrA4 LEU 5 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 1odrA4 ARG 6 H -0.03 -0.13 -0.13 -0.55 8.46 7.62 1odrA4 ARG 6 HA -0.04 0.17 0.42 -0.75 4.34 4.13 1odrA4 ARG 6 HB2 -0.08 -0.05 0.04 -0.04 1.90 1.77 1odrA4 ARG 6 HB3 -0.04 0.03 -0.11 -0.04 1.80 1.64 1odrA4 ARG 6 HG2 -0.06 0.03 0.03 -0.04 1.67 1.63 1odrA4 ARG 6 HG3 -0.07 0.06 -0.03 -0.04 1.67 1.58 1odrA4 ARG 6 HD2 -0.03 0.02 -0.21 -0.04 3.22 2.96 1odrA4 ARG 6 HD3 -0.03 -0.05 -0.20 -0.04 3.22 2.90 1odrA4 GLN 7 H -0.01 0.10 -0.46 -0.55 8.47 7.55 1odrA4 GLN 7 HA -0.01 0.10 0.37 -0.75 4.36 4.07 1odrA4 GLN 7 HB2 -0.01 0.03 0.02 -0.04 2.15 2.15 1odrA4 GLN 7 HB3 -0.01 0.10 0.04 -0.04 2.02 2.11 1odrA4 GLN 7 HG2 -0.00 0.07 -0.09 -0.04 2.40 2.34 1odrA4 GLN 7 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.12 1odrA4 GLN 7 HE21 -0.00 -0.01 0.06 -0.04 6.97 6.98 1odrA4 GLN 7 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 1odrA4 ARG 8 H -0.00 0.16 -0.44 -0.55 8.46 7.63 1odrA4 ARG 8 HA 0.00 0.06 0.44 -0.75 4.34 4.09 1odrA4 ARG 8 HB2 0.01 0.11 0.16 -0.04 1.90 2.13 1odrA4 ARG 8 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1odrA4 ARG 8 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1odrA4 ARG 8 HG3 0.01 0.22 0.14 -0.04 1.67 1.99 1odrA4 ARG 8 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1odrA4 ARG 8 HD3 0.01 -0.02 0.03 -0.04 3.22 3.21 1odrA4 LEU 9 H -0.01 0.32 -0.46 -0.55 8.37 7.67 1odrA4 LEU 9 HA -0.00 0.03 0.52 -0.75 4.35 4.15 1odrA4 LEU 9 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1odrA4 LEU 9 HB3 -0.01 0.11 0.19 -0.04 1.64 1.89 1odrA4 LEU 9 HG -0.01 0.04 -0.34 -0.04 1.64 1.29 1odrA4 LEU 9 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1odrA4 LEU 9 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 1odrA4 ALA 10 H -0.01 0.38 -0.20 -0.55 8.40 8.02 1odrA4 ALA 10 HA -0.01 0.03 0.50 -0.75 4.34 4.11 1odrA4 ALA 10 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1odrA4 ALA 11 H -0.00 0.29 -0.53 -0.55 8.40 7.62 1odrA4 ALA 11 HA -0.00 0.06 0.52 -0.75 4.34 4.16 1odrA4 ALA 11 HB3 -0.00 0.08 0.14 -0.04 1.41 1.59 1odrA4 ARG 12 H -0.00 0.45 -0.01 -0.55 8.46 8.34 1odrA4 ARG 12 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1odrA4 ARG 12 HB2 0.00 0.08 0.19 -0.04 1.90 2.13 1odrA4 ARG 12 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 1odrA4 ARG 12 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 1odrA4 ARG 12 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 1odrA4 ARG 12 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1odrA4 ARG 12 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1odrA4 LEU 13 H -0.00 0.38 -0.41 -0.55 8.37 7.78 1odrA4 LEU 13 HA -0.00 0.03 0.42 -0.75 4.35 4.04 1odrA4 LEU 13 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.62 1odrA4 LEU 13 HB3 -0.00 0.17 0.12 -0.04 1.64 1.88 1odrA4 LEU 13 HG -0.00 0.17 -0.12 -0.04 1.64 1.64 1odrA4 LEU 13 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.66 1odrA4 LEU 13 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1odrA4 GLU 14 H -0.00 0.39 -0.35 -0.55 8.60 8.09 1odrA4 GLU 14 HA -0.00 0.03 0.36 -0.75 4.29 3.92 1odrA4 GLU 14 HB2 -0.00 0.22 0.28 -0.04 2.09 2.54 1odrA4 GLU 14 HB3 -0.00 -0.04 -0.03 -0.04 1.99 1.88 1odrA4 GLU 14 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 1odrA4 GLU 14 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1odrA4 ALA 15 H -0.00 0.38 -0.26 -0.55 8.40 7.97 1odrA4 ALA 15 HA -0.00 0.07 0.37 -0.75 4.34 4.02 1odrA4 ALA 15 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1odrA4 LEU 16 H -0.00 0.31 -0.28 -0.55 8.37 7.86 1odrA4 LEU 16 HA -0.00 0.07 0.44 -0.75 4.35 4.11 1odrA4 LEU 16 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 1odrA4 LEU 16 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.56 1odrA4 LEU 16 HG 0.00 0.09 0.05 -0.04 1.64 1.74 1odrA4 LEU 16 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1odrA4 LEU 16 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1odrA4 LYS 17 H -0.00 0.42 -0.26 -0.55 8.42 8.02 1odrA4 LYS 17 HA -0.00 0.03 0.63 -0.75 4.32 4.23 1odrA4 LYS 17 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.88 1odrA4 LYS 17 HB3 -0.00 0.13 0.11 -0.04 1.79 1.99 1odrA4 LYS 17 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1odrA4 LYS 17 HG3 -0.00 0.00 0.12 -0.04 1.46 1.54 1odrA4 LYS 17 HD2 -0.00 -0.12 -0.05 -0.04 1.69 1.48 1odrA4 LYS 17 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1odrA4 LYS 17 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1odrA4 LYS 17 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1odrA4 GLU 18 H -0.00 0.28 -0.89 -0.55 8.60 7.44 1odrA4 GLU 18 HA -0.00 0.17 0.73 -0.75 4.29 4.43 1odrA4 GLU 18 HB2 -0.00 0.19 0.07 -0.04 2.09 2.31 1odrA4 GLU 18 HB3 -0.00 0.09 0.10 -0.04 1.99 2.15 1odrA4 GLU 18 HG2 -0.00 -0.05 0.15 -0.04 2.34 2.40 1odrA4 GLU 18 HG3 -0.00 -0.02 0.11 -0.04 2.34 2.39 1odrA4 ASN 19 H -0.00 0.13 -0.80 -0.55 8.53 7.31 1odrA4 ASN 19 HA -0.00 0.09 0.40 -0.75 4.76 4.49 1odrA4 ASN 19 HB2 -0.00 0.23 -0.10 -0.04 2.88 2.97 1odrA4 ASN 19 HB3 -0.00 -0.12 -0.03 -0.04 2.79 2.60 1odrA4 ASN 19 HD21 -0.00 -0.09 -0.10 -0.04 7.03 6.81 1odrA4 ASN 19 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.61 1odrA4 GLY 20 H -0.00 0.16 0.01 -0.55 8.43 8.05 1odrA4 GLY 20 HA2 -0.00 0.17 0.46 -0.51 4.01 4.13 1odrA4 GLY 20 HA3 -0.00 0.06 0.11 -0.51 4.01 3.67