============================================================================= 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 15.563 8.790 6.196 -99.200 -91.000 PHE 10 1.000 14.675 1.064 9.078 -99.200 -91.000 PHE 20 1.000 11.197 2.472 -7.991 -99.200 -91.000 PHE 23 1.000 5.344 -1.651 -3.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sakA17 LYS 1 HA 0.00 -0.09 0.21 -0.75 4.32 3.69 3sakA17 LYS 1 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 3sakA17 LYS 1 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 3sakA17 LYS 1 HG2 0.00 0.01 -0.23 -0.04 1.46 1.21 3sakA17 LYS 1 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 3sakA17 LYS 1 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 3sakA17 LYS 1 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 3sakA17 LYS 1 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 3sakA17 LYS 1 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 3sakA17 LYS 2 H 0.01 0.07 0.04 -0.55 8.42 7.98 3sakA17 LYS 2 HA 0.01 -0.05 0.42 -0.75 4.32 3.94 3sakA17 LYS 2 HB2 0.00 -0.11 -0.16 -0.04 1.87 1.56 3sakA17 LYS 2 HB3 0.01 0.11 0.19 -0.04 1.79 2.06 3sakA17 LYS 2 HG2 0.01 0.23 -0.13 -0.04 1.46 1.53 3sakA17 LYS 2 HG3 0.01 -0.08 0.04 -0.04 1.46 1.38 3sakA17 LYS 2 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.56 3sakA17 LYS 2 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 3sakA17 LYS 2 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.87 3sakA17 LYS 2 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 3sakA17 LYS 3 H 0.01 0.85 0.35 -0.55 8.42 9.07 3sakA17 LYS 3 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 3sakA17 LYS 3 HB2 0.01 0.04 -0.46 -0.04 1.87 1.42 3sakA17 LYS 3 HB3 0.01 0.00 -0.04 -0.04 1.79 1.73 3sakA17 LYS 3 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3sakA17 LYS 3 HG3 0.01 0.10 -0.16 -0.04 1.46 1.36 3sakA17 LYS 3 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.47 3sakA17 LYS 3 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.56 3sakA17 LYS 3 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3sakA17 LYS 3 HE3 0.01 0.08 -0.05 -0.04 2.99 2.99 3sakA17 PRO 4 HA 0.01 0.02 0.30 -0.51 4.44 4.26 3sakA17 PRO 4 HB2 0.01 0.08 0.13 -0.04 2.28 2.45 3sakA17 PRO 4 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 3sakA17 PRO 4 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 3sakA17 PRO 4 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 3sakA17 PRO 4 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 3sakA17 PRO 4 HD3 0.01 0.09 0.16 -0.04 3.65 3.87 3sakA17 LEU 5 H 0.01 0.02 0.13 -0.55 8.37 7.97 3sakA17 LEU 5 HA 0.02 0.11 0.57 -0.75 4.35 4.30 3sakA17 LEU 5 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 3sakA17 LEU 5 HB3 0.02 0.05 0.06 -0.04 1.64 1.72 3sakA17 LEU 5 HG 0.01 -0.06 0.06 -0.04 1.64 1.60 3sakA17 LEU 5 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3sakA17 LEU 5 HD23 0.01 0.02 -0.02 -0.04 0.89 0.87 3sakA17 ASP 6 H 0.05 0.06 0.14 -0.55 8.40 8.10 3sakA17 ASP 6 HA 0.02 0.10 0.49 -0.75 4.63 4.49 3sakA17 ASP 6 HB2 0.22 -0.04 0.07 -0.04 2.71 2.91 3sakA17 ASP 6 HB3 0.19 0.01 0.06 -0.04 2.70 2.92 3sakA17 GLY 7 H -0.11 0.08 0.11 -0.55 8.43 7.96 3sakA17 GLY 7 HA2 -0.09 0.04 0.41 -0.51 4.01 3.86 3sakA17 GLY 7 HA3 -0.17 0.02 0.30 -0.51 4.01 3.66 3sakA17 GLU 8 H -0.08 0.05 0.13 -0.55 8.60 8.15 3sakA17 GLU 8 HA -0.19 0.03 0.39 -0.75 4.29 3.77 3sakA17 GLU 8 HB2 0.10 -0.04 0.09 -0.04 2.09 2.20 3sakA17 GLU 8 HB3 -0.48 0.05 -0.02 -0.04 1.99 1.50 3sakA17 GLU 8 HG2 -0.07 0.03 0.05 -0.04 2.34 2.31 3sakA17 GLU 8 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.36 3sakA17 TYR 9 H -0.16 0.10 0.18 -0.55 8.29 7.86 3sakA17 TYR 9 HA -0.08 0.15 0.78 -0.75 4.56 4.65 3sakA17 TYR 9 HB2 -0.15 -0.04 0.10 -0.04 3.06 2.93 3sakA17 TYR 9 HB3 -0.07 -0.01 -0.02 -0.04 2.98 2.84 3sakA17 TYR 9 HD2 -0.05 -0.06 0.01 -0.04 7.15 7.01 3sakA17 TYR 9 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 3sakA17 PHE 10 H 0.21 0.22 0.14 -0.55 8.34 8.36 3sakA17 PHE 10 HA 0.07 0.12 0.87 -0.75 4.62 4.92 3sakA17 PHE 10 HB2 0.04 -0.01 0.02 -0.04 3.15 3.15 3sakA17 PHE 10 HB3 0.04 0.05 0.01 -0.04 3.06 3.12 3sakA17 PHE 10 HD2 0.01 0.01 -0.08 -0.04 7.28 7.17 3sakA17 PHE 10 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 3sakA17 PHE 10 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.18 3sakA17 THR 11 H 0.16 0.12 0.13 -0.55 8.28 8.14 3sakA17 THR 11 HA 0.12 0.14 0.65 -0.75 4.39 4.54 3sakA17 THR 11 HB 0.07 -0.01 0.03 -0.04 4.32 4.37 3sakA17 THR 11 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 3sakA17 LEU 12 H 0.10 0.21 0.12 -0.55 8.37 8.25 3sakA17 LEU 12 HA 0.07 0.10 0.70 -0.75 4.35 4.47 3sakA17 LEU 12 HB2 0.10 0.09 -0.24 -0.04 1.64 1.56 3sakA17 LEU 12 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 3sakA17 LEU 12 HG 0.04 0.07 -0.37 -0.04 1.64 1.33 3sakA17 LEU 12 HD13 0.05 -0.02 0.06 -0.04 0.93 0.97 3sakA17 LEU 12 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 3sakA17 GLN 13 H 0.03 0.16 0.09 -0.55 8.47 8.21 3sakA17 GLN 13 HA 0.02 0.09 0.63 -0.75 4.36 4.35 3sakA17 GLN 13 HB2 0.01 0.01 0.05 -0.04 2.15 2.19 3sakA17 GLN 13 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 3sakA17 GLN 13 HG2 -0.02 -0.02 -0.32 -0.04 2.40 2.01 3sakA17 GLN 13 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 3sakA17 GLN 13 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 3sakA17 GLN 13 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3sakA17 ILE 14 H 0.01 0.19 0.14 -0.55 8.25 8.04 3sakA17 ILE 14 HA -0.15 0.14 0.87 -0.75 4.18 4.28 3sakA17 ILE 14 HB 0.05 -0.04 0.10 -0.04 1.89 1.96 3sakA17 ILE 14 HG12 -0.39 0.04 -0.18 -0.04 1.49 0.91 3sakA17 ILE 14 HG13 -0.03 0.03 -0.51 -0.04 1.21 0.65 3sakA17 ILE 14 HG23 -0.47 0.04 -0.23 -0.04 0.93 0.23 3sakA17 ILE 14 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.70 3sakA17 ARG 15 H -0.09 0.15 0.10 -0.55 8.46 8.07 3sakA17 ARG 15 HA -0.04 0.06 0.53 -0.75 4.34 4.14 3sakA17 ARG 15 HB2 -0.03 0.04 0.07 -0.04 1.90 1.94 3sakA17 ARG 15 HB3 -0.04 0.01 0.06 -0.04 1.80 1.79 3sakA17 ARG 15 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.54 3sakA17 ARG 15 HG3 -0.02 0.00 0.08 -0.04 1.67 1.69 3sakA17 ARG 15 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 3sakA17 ARG 15 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 3sakA17 GLY 16 H -0.02 0.11 0.12 -0.55 8.43 8.09 3sakA17 GLY 16 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.94 3sakA17 GLY 16 HA3 -0.00 0.11 0.55 -0.51 4.01 4.16 3sakA17 ARG 17 H 0.01 0.18 0.17 -0.55 8.46 8.26 3sakA17 ARG 17 HA 0.04 0.15 0.45 -0.75 4.34 4.23 3sakA17 ARG 17 HB2 -0.01 0.05 0.15 -0.04 1.90 2.04 3sakA17 ARG 17 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 3sakA17 ARG 17 HG2 0.08 -0.02 -0.12 -0.04 1.67 1.57 3sakA17 ARG 17 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 3sakA17 ARG 17 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 3sakA17 ARG 17 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3sakA17 GLU 18 H 0.04 0.08 -0.06 -0.55 8.60 8.11 3sakA17 GLU 18 HA 0.07 0.10 0.40 -0.75 4.29 4.10 3sakA17 GLU 18 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 3sakA17 GLU 18 HB3 0.05 0.08 0.00 -0.04 1.99 2.08 3sakA17 GLU 18 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 3sakA17 GLU 18 HG3 0.03 -0.09 0.08 -0.04 2.34 2.33 3sakA17 ARG 19 H 0.04 0.06 -0.35 -0.55 8.46 7.66 3sakA17 ARG 19 HA 0.11 0.04 0.40 -0.75 4.34 4.13 3sakA17 ARG 19 HB2 -0.00 -0.07 0.13 -0.04 1.90 1.91 3sakA17 ARG 19 HB3 -0.07 0.37 0.09 -0.04 1.80 2.15 3sakA17 ARG 19 HG2 -0.64 -0.04 -0.13 -0.04 1.67 0.83 3sakA17 ARG 19 HG3 0.09 -0.04 0.06 -0.04 1.67 1.73 3sakA17 ARG 19 HD2 -0.23 0.12 0.05 -0.04 3.22 3.12 3sakA17 ARG 19 HD3 -0.34 -0.02 0.01 -0.04 3.22 2.83 3sakA17 PHE 20 H 0.14 0.39 -0.32 -0.55 8.34 7.99 3sakA17 PHE 20 HA -0.06 0.01 0.38 -0.75 4.62 4.20 3sakA17 PHE 20 HB2 -0.06 0.07 0.08 -0.04 3.15 3.21 3sakA17 PHE 20 HB3 -0.01 0.09 0.22 -0.04 3.06 3.32 3sakA17 PHE 20 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.20 3sakA17 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3sakA17 PHE 20 HZ 0.02 0.02 -0.01 -0.04 7.32 7.30 3sakA17 GLU 21 H 0.23 0.60 -0.06 -0.55 8.60 8.83 3sakA17 GLU 21 HA -0.05 0.01 0.41 -0.75 4.29 3.91 3sakA17 GLU 21 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 3sakA17 GLU 21 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 3sakA17 GLU 21 HG2 0.19 -0.01 0.04 -0.04 2.34 2.52 3sakA17 GLU 21 HG3 0.25 0.10 0.08 -0.04 2.34 2.73 3sakA17 MET 22 H 0.09 0.52 -0.28 -0.55 8.47 8.25 3sakA17 MET 22 HA 0.04 -0.00 0.42 -0.75 4.52 4.22 3sakA17 MET 22 HB2 0.10 0.03 0.13 -0.04 2.15 2.36 3sakA17 MET 22 HB3 0.26 0.12 0.22 -0.04 2.03 2.59 3sakA17 MET 22 HG2 0.04 -0.01 -0.17 -0.04 2.63 2.45 3sakA17 MET 22 HG3 0.03 -0.03 0.05 -0.04 2.56 2.57 3sakA17 MET 22 HE3 0.24 -0.00 -0.00 -0.04 2.10 2.29 3sakA17 PHE 23 H 0.34 0.79 0.00 -0.55 8.34 8.92 3sakA17 PHE 23 HA -0.07 -0.02 0.44 -0.75 4.62 4.22 3sakA17 PHE 23 HB2 -0.14 0.12 0.20 -0.04 3.15 3.28 3sakA17 PHE 23 HB3 -0.11 -0.04 0.00 -0.04 3.06 2.88 3sakA17 PHE 23 HD2 -0.02 0.04 0.03 -0.04 7.28 7.29 3sakA17 PHE 23 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 3sakA17 PHE 23 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 3sakA17 ARG 24 H -0.20 0.71 -0.16 -0.55 8.46 8.26 3sakA17 ARG 24 HA -0.15 -0.02 0.41 -0.75 4.34 3.83 3sakA17 ARG 24 HB2 -0.63 0.01 0.11 -0.04 1.90 1.35 3sakA17 ARG 24 HB3 -0.21 0.12 0.17 -0.04 1.80 1.85 3sakA17 ARG 24 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.38 3sakA17 ARG 24 HG3 -0.10 -0.04 0.06 -0.04 1.67 1.55 3sakA17 ARG 24 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.15 3sakA17 ARG 24 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 3sakA17 GLU 25 H -0.06 0.55 -0.23 -0.55 8.60 8.31 3sakA17 GLU 25 HA -0.03 -0.01 0.42 -0.75 4.29 3.92 3sakA17 GLU 25 HB2 -0.02 0.02 0.16 -0.04 2.09 2.21 3sakA17 GLU 25 HB3 -0.03 0.15 0.21 -0.04 1.99 2.28 3sakA17 GLU 25 HG2 -0.03 -0.02 -0.16 -0.04 2.34 2.09 3sakA17 GLU 25 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 3sakA17 LEU 26 H -0.07 0.50 -0.08 -0.55 8.37 8.17 3sakA17 LEU 26 HA -0.07 -0.00 0.44 -0.75 4.35 3.97 3sakA17 LEU 26 HB2 -0.20 0.09 0.21 -0.04 1.64 1.70 3sakA17 LEU 26 HB3 -0.15 -0.04 0.05 -0.04 1.64 1.46 3sakA17 LEU 26 HG -0.13 0.20 0.12 -0.04 1.64 1.78 3sakA17 LEU 26 HD13 -0.35 -0.02 -0.01 -0.04 0.93 0.52 3sakA17 LEU 26 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 3sakA17 ASN 27 H -0.07 0.87 -0.01 -0.55 8.53 8.78 3sakA17 ASN 27 HA -0.02 -0.02 0.42 -0.75 4.76 4.39 3sakA17 ASN 27 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 3sakA17 ASN 27 HB3 -0.03 0.04 0.19 -0.04 2.79 2.95 3sakA17 ASN 27 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 3sakA17 ASN 27 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 3sakA17 GLU 28 H -0.03 1.01 -0.01 -0.55 8.60 9.02 3sakA17 GLU 28 HA -0.00 -0.04 0.41 -0.75 4.29 3.91 3sakA17 GLU 28 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.15 3sakA17 GLU 28 HB3 -0.02 0.07 0.18 -0.04 1.99 2.19 3sakA17 GLU 28 HG2 -0.00 -0.02 -0.15 -0.04 2.34 2.13 3sakA17 GLU 28 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 3sakA17 ALA 29 H -0.03 0.74 -0.18 -0.55 8.40 8.38 3sakA17 ALA 29 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 3sakA17 ALA 29 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 3sakA17 LEU 30 H -0.02 0.69 -0.03 -0.55 8.37 8.45 3sakA17 LEU 30 HA -0.01 -0.02 0.44 -0.75 4.35 4.00 3sakA17 LEU 30 HB2 -0.01 0.11 0.19 -0.04 1.64 1.89 3sakA17 LEU 30 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 3sakA17 LEU 30 HG -0.04 0.18 0.13 -0.04 1.64 1.87 3sakA17 LEU 30 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 3sakA17 LEU 30 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3sakA17 GLU 31 H 0.00 0.69 -0.12 -0.55 8.60 8.62 3sakA17 GLU 31 HA 0.02 -0.02 0.41 -0.75 4.29 3.95 3sakA17 GLU 31 HB2 0.01 0.11 0.19 -0.04 2.09 2.37 3sakA17 GLU 31 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 3sakA17 GLU 31 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 3sakA17 GLU 31 HG3 0.02 0.19 0.08 -0.04 2.34 2.59 3sakA17 LEU 32 H 0.00 0.65 -0.19 -0.55 8.37 8.28 3sakA17 LEU 32 HA 0.00 -0.02 0.42 -0.75 4.35 4.01 3sakA17 LEU 32 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 3sakA17 LEU 32 HB3 -0.00 0.15 0.24 -0.04 1.64 1.98 3sakA17 LEU 32 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 3sakA17 LEU 32 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 3sakA17 LEU 32 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 3sakA17 LYS 33 H -0.00 0.59 -0.06 -0.55 8.42 8.39 3sakA17 LYS 33 HA -0.00 -0.01 0.40 -0.75 4.32 3.95 3sakA17 LYS 33 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 3sakA17 LYS 33 HB3 -0.01 0.11 0.15 -0.04 1.79 2.00 3sakA17 LYS 33 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 3sakA17 LYS 33 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3sakA17 LYS 33 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3sakA17 LYS 33 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3sakA17 LYS 33 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3sakA17 LYS 33 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 3sakA17 ASP 34 H 0.00 0.61 -0.22 -0.55 8.40 8.25 3sakA17 ASP 34 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 3sakA17 ASP 34 HB2 0.01 0.17 0.21 -0.04 2.71 3.06 3sakA17 ASP 34 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 3sakA17 ALA 35 H 0.01 0.56 -0.20 -0.55 8.40 8.21 3sakA17 ALA 35 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 3sakA17 ALA 35 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 3sakA17 GLN 36 H 0.00 0.42 -0.20 -0.55 8.47 8.15 3sakA17 GLN 36 HA 0.00 0.06 0.48 -0.75 4.36 4.15 3sakA17 GLN 36 HB2 -0.00 0.08 0.10 -0.04 2.15 2.29 3sakA17 GLN 36 HB3 -0.00 -0.06 0.08 -0.04 2.02 2.00 3sakA17 GLN 36 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3sakA17 GLN 36 HG3 0.00 0.06 0.00 -0.04 2.39 2.41 3sakA17 GLN 36 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3sakA17 GLN 36 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.56 3sakA17 ALA 37 H 0.00 0.30 -0.56 -0.55 8.40 7.60 3sakA17 ALA 37 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 3sakA17 ALA 37 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 3sakA17 GLY 38 H 0.00 0.33 -0.26 -0.55 8.43 7.95 3sakA17 GLY 38 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 3sakA17 GLY 38 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 3sakA17 LYS 39 H 0.00 0.93 -0.38 -0.55 8.42 8.41 3sakA17 LYS 39 HA 0.00 -0.01 0.58 -0.75 4.32 4.14 3sakA17 LYS 39 HB2 0.00 0.13 0.06 -0.04 1.87 2.02 3sakA17 LYS 39 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 3sakA17 LYS 39 HG2 0.00 0.27 -0.12 -0.04 1.46 1.56 3sakA17 LYS 39 HG3 0.00 -0.09 0.07 -0.04 1.46 1.39 3sakA17 LYS 39 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3sakA17 LYS 39 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.57 3sakA17 LYS 39 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.98 3sakA17 LYS 39 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3sakA17 GLU 40 H 0.00 0.04 0.17 -0.55 8.60 8.26 3sakA17 GLU 40 HA 0.00 0.03 0.36 -0.75 4.29 3.93 3sakA17 GLU 40 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3sakA17 GLU 40 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 3sakA17 GLU 40 HG2 0.00 -0.04 0.16 -0.04 2.34 2.42 3sakA17 GLU 40 HG3 0.00 0.05 0.03 -0.04 2.34 2.37 3sakA17 PRO 41 HA -0.00 0.07 0.35 -0.51 4.44 4.35 3sakA17 PRO 41 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.23 3sakA17 PRO 41 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 3sakA17 PRO 41 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3sakA17 PRO 41 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3sakA17 PRO 41 HD2 0.00 0.06 0.22 -0.04 3.68 3.91 3sakA17 PRO 41 HD3 0.00 0.19 0.20 -0.04 3.65 4.00 3sakA17 GLY 42 H -0.00 0.09 0.07 -0.55 8.43 8.05 3sakA17 GLY 42 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 3sakA17 GLY 42 HA3 -0.00 0.14 0.37 -0.51 4.01 4.01