============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 9 0.840 15.746 8.965 6.203 -99.200 -91.000 PHE 10 1.000 14.649 1.225 9.067 -99.200 -91.000 PHE 20 1.000 11.293 2.363 -7.879 -99.200 -91.000 PHE 23 1.000 5.562 -1.786 -2.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sakA13 LYS 1 HA 0.00 -0.01 0.18 -0.75 4.32 3.74 3sakA13 LYS 1 HB2 0.00 -0.01 0.08 -0.04 1.87 1.91 3sakA13 LYS 1 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 3sakA13 LYS 1 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 3sakA13 LYS 1 HG3 0.00 -0.00 0.02 -0.04 1.46 1.43 3sakA13 LYS 1 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 3sakA13 LYS 1 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 3sakA13 LYS 1 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3sakA13 LYS 1 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 3sakA13 LYS 2 H 0.00 0.15 0.08 -0.55 8.42 8.11 3sakA13 LYS 2 HA 0.00 0.01 0.29 -0.75 4.32 3.87 3sakA13 LYS 2 HB2 0.00 -0.03 -0.14 -0.04 1.87 1.66 3sakA13 LYS 2 HB3 0.00 0.07 0.25 -0.04 1.79 2.07 3sakA13 LYS 2 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 3sakA13 LYS 2 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 3sakA13 LYS 2 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 3sakA13 LYS 2 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3sakA13 LYS 2 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3sakA13 LYS 2 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3sakA13 LYS 3 H 0.00 0.14 -0.27 -0.55 8.42 7.74 3sakA13 LYS 3 HA 0.00 0.01 0.30 -0.75 4.32 3.88 3sakA13 LYS 3 HB2 0.00 0.17 -0.05 -0.04 1.87 1.95 3sakA13 LYS 3 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 3sakA13 LYS 3 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 3sakA13 LYS 3 HG3 0.00 -0.09 -0.07 -0.04 1.46 1.26 3sakA13 LYS 3 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 3sakA13 LYS 3 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 3sakA13 LYS 3 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 3sakA13 LYS 3 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3sakA13 PRO 4 HA 0.01 0.15 0.24 -0.51 4.44 4.33 3sakA13 PRO 4 HB2 0.01 -0.03 0.11 -0.04 2.28 2.33 3sakA13 PRO 4 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 3sakA13 PRO 4 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.96 3sakA13 PRO 4 HG3 0.01 0.09 -0.02 -0.04 2.03 2.07 3sakA13 PRO 4 HD2 0.01 0.05 0.01 -0.04 3.68 3.71 3sakA13 PRO 4 HD3 0.00 0.13 -0.25 -0.04 3.65 3.50 3sakA13 LEU 5 H 0.01 0.42 -1.12 -0.55 8.37 7.13 3sakA13 LEU 5 HA 0.01 0.00 0.56 -0.75 4.35 4.17 3sakA13 LEU 5 HB2 0.00 0.04 0.08 -0.04 1.64 1.71 3sakA13 LEU 5 HB3 0.00 0.02 -0.02 -0.04 1.64 1.59 3sakA13 LEU 5 HG 0.00 -0.08 -0.16 -0.04 1.64 1.36 3sakA13 LEU 5 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 3sakA13 LEU 5 HD23 0.01 0.00 -0.12 -0.04 0.89 0.73 3sakA13 ASP 6 H 0.03 0.08 0.16 -0.55 8.40 8.13 3sakA13 ASP 6 HA 0.03 0.10 0.52 -0.75 4.63 4.52 3sakA13 ASP 6 HB2 0.13 -0.05 0.08 -0.04 2.71 2.82 3sakA13 ASP 6 HB3 0.22 0.04 0.04 -0.04 2.70 2.96 3sakA13 GLY 7 H -0.09 0.08 0.13 -0.55 8.43 8.00 3sakA13 GLY 7 HA2 -0.11 0.04 0.43 -0.51 4.01 3.86 3sakA13 GLY 7 HA3 -0.20 0.03 0.31 -0.51 4.01 3.63 3sakA13 GLU 8 H -0.11 0.06 0.15 -0.55 8.60 8.15 3sakA13 GLU 8 HA -0.21 0.03 0.40 -0.75 4.29 3.76 3sakA13 GLU 8 HB2 0.10 -0.04 0.10 -0.04 2.09 2.21 3sakA13 GLU 8 HB3 -0.38 0.04 -0.00 -0.04 1.99 1.61 3sakA13 GLU 8 HG2 -0.07 0.02 0.05 -0.04 2.34 2.30 3sakA13 GLU 8 HG3 -0.03 0.00 0.10 -0.04 2.34 2.37 3sakA13 TYR 9 H -0.18 0.10 0.19 -0.55 8.29 7.85 3sakA13 TYR 9 HA -0.04 0.16 0.80 -0.75 4.56 4.73 3sakA13 TYR 9 HB2 -0.14 -0.04 0.07 -0.04 3.06 2.91 3sakA13 TYR 9 HB3 -0.05 -0.02 0.00 -0.04 2.98 2.87 3sakA13 TYR 9 HD2 -0.04 -0.06 0.01 -0.04 7.15 7.02 3sakA13 TYR 9 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 3sakA13 PHE 10 H 0.24 0.22 0.13 -0.55 8.34 8.38 3sakA13 PHE 10 HA 0.07 0.12 0.85 -0.75 4.62 4.90 3sakA13 PHE 10 HB2 0.04 -0.02 0.01 -0.04 3.15 3.15 3sakA13 PHE 10 HB3 0.04 0.06 -0.01 -0.04 3.06 3.10 3sakA13 PHE 10 HD2 0.01 0.00 -0.11 -0.04 7.28 7.14 3sakA13 PHE 10 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.23 3sakA13 PHE 10 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 3sakA13 THR 11 H 0.15 0.12 0.13 -0.55 8.28 8.14 3sakA13 THR 11 HA 0.12 0.14 0.67 -0.75 4.39 4.56 3sakA13 THR 11 HB 0.07 -0.01 0.02 -0.04 4.32 4.37 3sakA13 THR 11 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 3sakA13 LEU 12 H 0.10 0.21 0.13 -0.55 8.37 8.27 3sakA13 LEU 12 HA 0.08 0.10 0.71 -0.75 4.35 4.49 3sakA13 LEU 12 HB2 0.11 0.09 -0.26 -0.04 1.64 1.54 3sakA13 LEU 12 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 3sakA13 LEU 12 HG 0.06 0.09 -0.35 -0.04 1.64 1.40 3sakA13 LEU 12 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 3sakA13 LEU 12 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 3sakA13 GLN 13 H 0.04 0.16 0.10 -0.55 8.47 8.22 3sakA13 GLN 13 HA 0.03 0.09 0.63 -0.75 4.36 4.35 3sakA13 GLN 13 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 3sakA13 GLN 13 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 3sakA13 GLN 13 HG2 -0.01 -0.03 -0.30 -0.04 2.40 2.02 3sakA13 GLN 13 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 3sakA13 GLN 13 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3sakA13 GLN 13 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.62 3sakA13 ILE 14 H 0.02 0.19 0.14 -0.55 8.25 8.05 3sakA13 ILE 14 HA -0.15 0.14 0.87 -0.75 4.18 4.29 3sakA13 ILE 14 HB 0.06 -0.04 0.10 -0.04 1.89 1.97 3sakA13 ILE 14 HG12 -0.30 0.04 -0.18 -0.04 1.49 1.00 3sakA13 ILE 14 HG13 0.00 0.04 -0.49 -0.04 1.21 0.71 3sakA13 ILE 14 HG23 -0.50 0.04 -0.23 -0.04 0.93 0.20 3sakA13 ILE 14 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 3sakA13 ARG 15 H -0.10 0.16 0.10 -0.55 8.46 8.06 3sakA13 ARG 15 HA -0.04 0.05 0.52 -0.75 4.34 4.12 3sakA13 ARG 15 HB2 -0.03 0.04 0.07 -0.04 1.90 1.93 3sakA13 ARG 15 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 3sakA13 ARG 15 HG2 -0.02 -0.03 -0.09 -0.04 1.67 1.50 3sakA13 ARG 15 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.67 3sakA13 ARG 15 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 3sakA13 ARG 15 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3sakA13 GLY 16 H -0.03 0.11 0.12 -0.55 8.43 8.09 3sakA13 GLY 16 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.93 3sakA13 GLY 16 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 3sakA13 ARG 17 H 0.00 0.17 0.18 -0.55 8.46 8.26 3sakA13 ARG 17 HA 0.03 0.16 0.46 -0.75 4.34 4.23 3sakA13 ARG 17 HB2 -0.02 0.04 0.15 -0.04 1.90 2.04 3sakA13 ARG 17 HB3 0.02 -0.02 0.14 -0.04 1.80 1.89 3sakA13 ARG 17 HG2 0.01 -0.00 0.08 -0.04 1.67 1.72 3sakA13 ARG 17 HG3 -0.02 0.05 0.03 -0.04 1.67 1.70 3sakA13 ARG 17 HD2 0.07 -0.04 -0.43 -0.04 3.22 2.78 3sakA13 ARG 17 HD3 0.05 0.05 -0.05 -0.04 3.22 3.22 3sakA13 GLU 18 H 0.03 0.08 -0.04 -0.55 8.60 8.12 3sakA13 GLU 18 HA 0.07 0.10 0.40 -0.75 4.29 4.11 3sakA13 GLU 18 HB2 0.03 -0.04 0.08 -0.04 2.09 2.13 3sakA13 GLU 18 HB3 0.04 0.07 0.00 -0.04 1.99 2.07 3sakA13 GLU 18 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 3sakA13 GLU 18 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 3sakA13 ARG 19 H 0.03 0.05 -0.36 -0.55 8.46 7.63 3sakA13 ARG 19 HA 0.08 0.03 0.39 -0.75 4.34 4.08 3sakA13 ARG 19 HB2 -0.03 -0.08 0.13 -0.04 1.90 1.88 3sakA13 ARG 19 HB3 -0.11 0.36 0.08 -0.04 1.80 2.09 3sakA13 ARG 19 HG2 -0.77 -0.05 -0.11 -0.04 1.67 0.71 3sakA13 ARG 19 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 3sakA13 ARG 19 HD2 -0.29 0.12 0.05 -0.04 3.22 3.06 3sakA13 ARG 19 HD3 -0.42 -0.03 0.02 -0.04 3.22 2.74 3sakA13 PHE 20 H 0.13 0.38 -0.36 -0.55 8.34 7.94 3sakA13 PHE 20 HA -0.05 0.02 0.39 -0.75 4.62 4.22 3sakA13 PHE 20 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 3sakA13 PHE 20 HB3 -0.01 0.13 0.22 -0.04 3.06 3.35 3sakA13 PHE 20 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 3sakA13 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3sakA13 PHE 20 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 3sakA13 GLU 21 H 0.22 0.52 -0.08 -0.55 8.60 8.72 3sakA13 GLU 21 HA 0.01 0.02 0.41 -0.75 4.29 3.97 3sakA13 GLU 21 HB2 0.09 0.09 0.18 -0.04 2.09 2.42 3sakA13 GLU 21 HB3 0.07 -0.02 0.04 -0.04 1.99 2.04 3sakA13 GLU 21 HG2 0.19 -0.01 0.04 -0.04 2.34 2.52 3sakA13 GLU 21 HG3 0.24 0.10 0.08 -0.04 2.34 2.71 3sakA13 MET 22 H 0.09 0.55 -0.24 -0.55 8.47 8.33 3sakA13 MET 22 HA 0.04 0.00 0.43 -0.75 4.52 4.24 3sakA13 MET 22 HB2 0.09 -0.00 0.11 -0.04 2.15 2.31 3sakA13 MET 22 HB3 0.24 0.10 0.21 -0.04 2.03 2.55 3sakA13 MET 22 HG2 0.07 0.00 -0.19 -0.04 2.63 2.47 3sakA13 MET 22 HG3 0.04 -0.03 0.05 -0.04 2.56 2.58 3sakA13 MET 22 HE3 0.26 0.00 -0.01 -0.04 2.10 2.31 3sakA13 PHE 23 H 0.32 0.84 0.01 -0.55 8.34 8.96 3sakA13 PHE 23 HA -0.07 -0.02 0.44 -0.75 4.62 4.22 3sakA13 PHE 23 HB2 -0.16 0.11 0.20 -0.04 3.15 3.26 3sakA13 PHE 23 HB3 -0.12 -0.04 -0.00 -0.04 3.06 2.86 3sakA13 PHE 23 HD2 -0.02 0.02 0.02 -0.04 7.28 7.25 3sakA13 PHE 23 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 3sakA13 PHE 23 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 3sakA13 ARG 24 H -0.20 0.79 -0.15 -0.55 8.46 8.34 3sakA13 ARG 24 HA -0.18 -0.02 0.42 -0.75 4.34 3.80 3sakA13 ARG 24 HB2 -0.71 0.02 0.11 -0.04 1.90 1.27 3sakA13 ARG 24 HB3 -0.19 0.11 0.20 -0.04 1.80 1.88 3sakA13 ARG 24 HG2 -0.06 -0.01 -0.18 -0.04 1.67 1.38 3sakA13 ARG 24 HG3 -0.11 -0.04 0.06 -0.04 1.67 1.54 3sakA13 ARG 24 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.20 3sakA13 ARG 24 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 3sakA13 GLU 25 H -0.05 0.62 -0.16 -0.55 8.60 8.46 3sakA13 GLU 25 HA -0.03 -0.01 0.42 -0.75 4.29 3.92 3sakA13 GLU 25 HB2 -0.01 0.02 0.16 -0.04 2.09 2.21 3sakA13 GLU 25 HB3 -0.02 0.13 0.21 -0.04 1.99 2.27 3sakA13 GLU 25 HG2 -0.02 -0.02 -0.18 -0.04 2.34 2.08 3sakA13 GLU 25 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 3sakA13 LEU 26 H -0.07 0.54 -0.09 -0.55 8.37 8.20 3sakA13 LEU 26 HA -0.07 -0.01 0.44 -0.75 4.35 3.96 3sakA13 LEU 26 HB2 -0.19 0.10 0.19 -0.04 1.64 1.69 3sakA13 LEU 26 HB3 -0.15 -0.04 0.06 -0.04 1.64 1.46 3sakA13 LEU 26 HG -0.11 0.23 0.12 -0.04 1.64 1.85 3sakA13 LEU 26 HD13 -0.30 -0.02 -0.02 -0.04 0.93 0.55 3sakA13 LEU 26 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 3sakA13 ASN 27 H -0.07 0.77 -0.08 -0.55 8.53 8.60 3sakA13 ASN 27 HA -0.03 -0.02 0.43 -0.75 4.76 4.39 3sakA13 ASN 27 HB2 -0.02 0.01 0.11 -0.04 2.88 2.94 3sakA13 ASN 27 HB3 -0.04 0.07 0.21 -0.04 2.79 3.00 3sakA13 ASN 27 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 3sakA13 ASN 27 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 3sakA13 GLU 28 H -0.03 0.83 -0.01 -0.55 8.60 8.83 3sakA13 GLU 28 HA -0.00 -0.02 0.42 -0.75 4.29 3.94 3sakA13 GLU 28 HB2 -0.02 0.10 0.20 -0.04 2.09 2.33 3sakA13 GLU 28 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 3sakA13 GLU 28 HG2 -0.02 0.10 0.11 -0.04 2.34 2.50 3sakA13 GLU 28 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.23 3sakA13 ALA 29 H -0.03 0.71 -0.16 -0.55 8.40 8.37 3sakA13 ALA 29 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 3sakA13 ALA 29 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 3sakA13 LEU 30 H -0.03 0.71 -0.03 -0.55 8.37 8.48 3sakA13 LEU 30 HA -0.02 -0.02 0.44 -0.75 4.35 4.00 3sakA13 LEU 30 HB2 -0.02 0.12 0.20 -0.04 1.64 1.90 3sakA13 LEU 30 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.58 3sakA13 LEU 30 HG -0.04 0.11 0.13 -0.04 1.64 1.80 3sakA13 LEU 30 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 3sakA13 LEU 30 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3sakA13 GLU 31 H -0.00 0.63 -0.15 -0.55 8.60 8.53 3sakA13 GLU 31 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 3sakA13 GLU 31 HB2 0.01 0.12 0.20 -0.04 2.09 2.38 3sakA13 GLU 31 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 3sakA13 GLU 31 HG2 0.02 0.16 0.10 -0.04 2.34 2.59 3sakA13 GLU 31 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.25 3sakA13 LEU 32 H 0.00 0.60 -0.20 -0.55 8.37 8.22 3sakA13 LEU 32 HA 0.00 -0.02 0.43 -0.75 4.35 4.02 3sakA13 LEU 32 HB2 -0.00 0.02 0.15 -0.04 1.64 1.76 3sakA13 LEU 32 HB3 -0.00 0.15 0.23 -0.04 1.64 1.98 3sakA13 LEU 32 HG -0.00 -0.01 -0.19 -0.04 1.64 1.40 3sakA13 LEU 32 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3sakA13 LEU 32 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3sakA13 LYS 33 H -0.00 0.54 -0.07 -0.55 8.42 8.33 3sakA13 LYS 33 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 3sakA13 LYS 33 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 3sakA13 LYS 33 HB3 -0.01 0.11 0.15 -0.04 1.79 1.99 3sakA13 LYS 33 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.28 3sakA13 LYS 33 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 3sakA13 LYS 33 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 3sakA13 LYS 33 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3sakA13 LYS 33 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3sakA13 LYS 33 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3sakA13 ASP 34 H -0.00 0.59 -0.22 -0.55 8.40 8.22 3sakA13 ASP 34 HA -0.00 -0.01 0.40 -0.75 4.63 4.27 3sakA13 ASP 34 HB2 0.01 0.17 0.21 -0.04 2.71 3.05 3sakA13 ASP 34 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 3sakA13 ALA 35 H 0.01 0.52 -0.22 -0.55 8.40 8.16 3sakA13 ALA 35 HA 0.01 0.01 0.42 -0.75 4.34 4.03 3sakA13 ALA 35 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 3sakA13 GLN 36 H 0.00 0.40 -0.23 -0.55 8.47 8.10 3sakA13 GLN 36 HA 0.00 0.04 0.55 -0.75 4.36 4.20 3sakA13 GLN 36 HB2 -0.00 0.12 0.14 -0.04 2.15 2.36 3sakA13 GLN 36 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.03 3sakA13 GLN 36 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 3sakA13 GLN 36 HG3 0.00 0.06 0.03 -0.04 2.39 2.44 3sakA13 GLN 36 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3sakA13 GLN 36 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3sakA13 ALA 37 H 0.00 0.33 -0.49 -0.55 8.40 7.70 3sakA13 ALA 37 HA -0.00 0.03 0.49 -0.75 4.34 4.11 3sakA13 ALA 37 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3sakA13 GLY 38 H 0.00 0.29 -0.56 -0.55 8.43 7.61 3sakA13 GLY 38 HA2 0.00 0.05 0.47 -0.51 4.01 4.03 3sakA13 GLY 38 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 3sakA13 LYS 39 H 0.00 0.28 -0.61 -0.55 8.42 7.54 3sakA13 LYS 39 HA 0.00 -0.01 0.61 -0.75 4.32 4.16 3sakA13 LYS 39 HB2 -0.00 0.15 0.12 -0.04 1.87 2.10 3sakA13 LYS 39 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 3sakA13 LYS 39 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 3sakA13 LYS 39 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.41 3sakA13 LYS 39 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 3sakA13 LYS 39 HD3 0.00 0.07 0.09 -0.04 1.68 1.79 3sakA13 LYS 39 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 3sakA13 LYS 39 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 3sakA13 GLU 40 H 0.00 0.01 0.15 -0.55 8.60 8.22 3sakA13 GLU 40 HA -0.00 0.06 0.36 -0.75 4.29 3.95 3sakA13 GLU 40 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 3sakA13 GLU 40 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 3sakA13 GLU 40 HG2 0.00 0.03 0.07 -0.04 2.34 2.40 3sakA13 GLU 40 HG3 0.00 -0.02 0.14 -0.04 2.34 2.42 3sakA13 PRO 41 HA -0.00 0.07 0.34 -0.51 4.44 4.34 3sakA13 PRO 41 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 3sakA13 PRO 41 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 3sakA13 PRO 41 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 3sakA13 PRO 41 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 3sakA13 PRO 41 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 3sakA13 PRO 41 HD3 -0.00 0.22 0.20 -0.04 3.65 4.02 3sakA13 GLY 42 H -0.00 0.08 0.07 -0.55 8.43 8.02 3sakA13 GLY 42 HA2 -0.00 0.07 0.21 -0.51 4.01 3.78 3sakA13 GLY 42 HA3 -0.00 0.13 0.20 -0.51 4.01 3.83