============================================================================= 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 15.566 8.970 6.166 -99.200 -91.000 PHE 10 1.000 14.755 1.016 9.043 -99.200 -91.000 PHE 20 1.000 10.994 2.299 -7.743 -99.200 -91.000 PHE 23 1.000 4.976 -1.524 -3.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sakA4 LYS 1 HA 0.01 -0.08 0.20 -0.75 4.32 3.69 3sakA4 LYS 1 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 3sakA4 LYS 1 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 3sakA4 LYS 1 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3sakA4 LYS 1 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 3sakA4 LYS 1 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 3sakA4 LYS 1 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 3sakA4 LYS 1 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3sakA4 LYS 1 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3sakA4 LYS 2 H 0.01 0.08 0.02 -0.55 8.42 7.98 3sakA4 LYS 2 HA 0.01 -0.05 0.39 -0.75 4.32 3.91 3sakA4 LYS 2 HB2 0.00 -0.12 -0.12 -0.04 1.87 1.59 3sakA4 LYS 2 HB3 0.01 0.16 0.09 -0.04 1.79 2.02 3sakA4 LYS 2 HG2 0.01 0.30 -0.14 -0.04 1.46 1.59 3sakA4 LYS 2 HG3 0.01 -0.09 0.06 -0.04 1.46 1.39 3sakA4 LYS 2 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 3sakA4 LYS 2 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 3sakA4 LYS 2 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 3sakA4 LYS 2 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 3sakA4 LYS 3 H 0.02 1.06 -0.04 -0.55 8.42 8.90 3sakA4 LYS 3 HA 0.02 0.01 0.31 -0.75 4.32 3.91 3sakA4 LYS 3 HB2 0.04 0.13 -0.16 -0.04 1.87 1.84 3sakA4 LYS 3 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 3sakA4 LYS 3 HG2 0.03 0.13 -0.26 -0.04 1.46 1.32 3sakA4 LYS 3 HG3 0.04 -0.14 -0.78 -0.04 1.46 0.54 3sakA4 LYS 3 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 3sakA4 LYS 3 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.54 3sakA4 LYS 3 HE2 0.11 -0.01 -0.13 -0.04 2.99 2.91 3sakA4 LYS 3 HE3 0.06 0.09 -0.07 -0.04 2.99 3.03 3sakA4 PRO 4 HA 0.01 0.05 0.35 -0.51 4.44 4.34 3sakA4 PRO 4 HB2 0.01 -0.05 0.16 -0.04 2.28 2.36 3sakA4 PRO 4 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 3sakA4 PRO 4 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 3sakA4 PRO 4 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 3sakA4 PRO 4 HD2 0.02 0.15 0.17 -0.04 3.68 3.98 3sakA4 PRO 4 HD3 0.01 0.11 0.17 -0.04 3.65 3.90 3sakA4 LEU 5 H 0.01 0.08 0.04 -0.55 8.37 7.96 3sakA4 LEU 5 HA 0.01 0.08 0.63 -0.75 4.35 4.31 3sakA4 LEU 5 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 3sakA4 LEU 5 HB3 0.00 0.03 -0.05 -0.04 1.64 1.59 3sakA4 LEU 5 HG 0.01 -0.07 0.00 -0.04 1.64 1.54 3sakA4 LEU 5 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 3sakA4 LEU 5 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 3sakA4 ASP 6 H 0.03 0.12 0.13 -0.55 8.40 8.13 3sakA4 ASP 6 HA 0.07 0.10 0.52 -0.75 4.63 4.57 3sakA4 ASP 6 HB2 0.07 -0.09 0.13 -0.04 2.71 2.77 3sakA4 ASP 6 HB3 0.21 0.01 -0.03 -0.04 2.70 2.85 3sakA4 GLY 7 H -0.03 0.14 0.12 -0.55 8.43 8.11 3sakA4 GLY 7 HA2 -0.11 0.01 0.41 -0.51 4.01 3.81 3sakA4 GLY 7 HA3 -0.25 0.03 0.27 -0.51 4.01 3.55 3sakA4 GLU 8 H -0.11 0.06 0.14 -0.55 8.60 8.15 3sakA4 GLU 8 HA -0.16 0.03 0.39 -0.75 4.29 3.80 3sakA4 GLU 8 HB2 0.14 -0.04 0.11 -0.04 2.09 2.26 3sakA4 GLU 8 HB3 -0.13 0.03 -0.02 -0.04 1.99 1.83 3sakA4 GLU 8 HG2 -0.03 0.03 0.05 -0.04 2.34 2.34 3sakA4 GLU 8 HG3 -0.00 0.01 0.10 -0.04 2.34 2.41 3sakA4 TYR 9 H -0.14 0.11 0.20 -0.55 8.29 7.91 3sakA4 TYR 9 HA -0.01 0.15 0.81 -0.75 4.56 4.76 3sakA4 TYR 9 HB2 -0.14 -0.05 0.08 -0.04 3.06 2.92 3sakA4 TYR 9 HB3 -0.06 -0.02 -0.01 -0.04 2.98 2.85 3sakA4 TYR 9 HD2 -0.04 -0.08 0.01 -0.04 7.15 7.00 3sakA4 TYR 9 HE2 -0.01 -0.06 -0.05 -0.04 6.85 6.69 3sakA4 PHE 10 H 0.23 0.23 0.13 -0.55 8.34 8.37 3sakA4 PHE 10 HA 0.05 0.12 0.85 -0.75 4.62 4.88 3sakA4 PHE 10 HB2 0.02 -0.01 0.01 -0.04 3.15 3.12 3sakA4 PHE 10 HB3 0.02 0.06 -0.01 -0.04 3.06 3.09 3sakA4 PHE 10 HD2 -0.00 0.01 -0.14 -0.04 7.28 7.11 3sakA4 PHE 10 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 3sakA4 PHE 10 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.20 3sakA4 THR 11 H 0.14 0.12 0.13 -0.55 8.28 8.11 3sakA4 THR 11 HA 0.09 0.13 0.64 -0.75 4.39 4.50 3sakA4 THR 11 HB 0.05 -0.01 0.02 -0.04 4.32 4.34 3sakA4 THR 11 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 3sakA4 LEU 12 H 0.05 0.20 0.12 -0.55 8.37 8.20 3sakA4 LEU 12 HA 0.01 0.10 0.72 -0.75 4.35 4.43 3sakA4 LEU 12 HB2 0.00 0.09 -0.24 -0.04 1.64 1.45 3sakA4 LEU 12 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 3sakA4 LEU 12 HG -0.12 0.06 -0.38 -0.04 1.64 1.16 3sakA4 LEU 12 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.88 3sakA4 LEU 12 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.60 3sakA4 GLN 13 H -0.01 0.16 0.09 -0.55 8.47 8.16 3sakA4 GLN 13 HA 0.01 0.09 0.65 -0.75 4.36 4.35 3sakA4 GLN 13 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 3sakA4 GLN 13 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 3sakA4 GLN 13 HG2 -0.00 -0.01 -0.30 -0.04 2.40 2.05 3sakA4 GLN 13 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 3sakA4 GLN 13 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 3sakA4 GLN 13 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 3sakA4 ILE 14 H 0.03 0.19 0.14 -0.55 8.25 8.06 3sakA4 ILE 14 HA -0.08 0.14 0.87 -0.75 4.18 4.35 3sakA4 ILE 14 HB 0.18 -0.03 0.10 -0.04 1.89 2.09 3sakA4 ILE 14 HG12 -0.52 0.04 -0.17 -0.04 1.49 0.79 3sakA4 ILE 14 HG13 -0.11 0.02 -0.51 -0.04 1.21 0.56 3sakA4 ILE 14 HG23 0.01 0.04 -0.21 -0.04 0.93 0.73 3sakA4 ILE 14 HD13 -0.25 -0.01 -0.04 -0.04 0.88 0.54 3sakA4 ARG 15 H 0.01 0.16 0.09 -0.55 8.46 8.17 3sakA4 ARG 15 HA 0.03 0.05 0.51 -0.75 4.34 4.18 3sakA4 ARG 15 HB2 0.02 0.04 0.06 -0.04 1.90 1.98 3sakA4 ARG 15 HB3 0.03 0.02 0.09 -0.04 1.80 1.91 3sakA4 ARG 15 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.50 3sakA4 ARG 15 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 3sakA4 ARG 15 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 3sakA4 ARG 15 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 3sakA4 GLY 16 H 0.04 0.11 0.11 -0.55 8.43 8.14 3sakA4 GLY 16 HA2 0.05 -0.02 0.44 -0.51 4.01 3.97 3sakA4 GLY 16 HA3 0.08 0.15 0.67 -0.51 4.01 4.40 3sakA4 ARG 17 H 0.04 0.17 0.17 -0.55 8.46 8.29 3sakA4 ARG 17 HA 0.07 0.15 0.43 -0.75 4.34 4.23 3sakA4 ARG 17 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 3sakA4 ARG 17 HB3 0.04 -0.05 0.17 -0.04 1.80 1.92 3sakA4 ARG 17 HG2 0.06 0.00 -0.20 -0.04 1.67 1.49 3sakA4 ARG 17 HG3 0.00 0.03 0.05 -0.04 1.67 1.72 3sakA4 ARG 17 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 3sakA4 ARG 17 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 3sakA4 GLU 18 H 0.07 0.09 -0.04 -0.55 8.60 8.17 3sakA4 GLU 18 HA 0.08 0.10 0.40 -0.75 4.29 4.12 3sakA4 GLU 18 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 3sakA4 GLU 18 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 3sakA4 GLU 18 HG2 0.04 -0.08 0.08 -0.04 2.34 2.34 3sakA4 GLU 18 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 3sakA4 ARG 19 H 0.11 -0.01 -0.43 -0.55 8.46 7.58 3sakA4 ARG 19 HA 0.09 0.02 0.38 -0.75 4.34 4.08 3sakA4 ARG 19 HB2 0.12 -0.11 0.14 -0.04 1.90 2.01 3sakA4 ARG 19 HB3 0.18 0.35 0.08 -0.04 1.80 2.37 3sakA4 ARG 19 HG2 0.30 0.07 0.01 -0.04 1.67 2.01 3sakA4 ARG 19 HG3 0.42 -0.09 -0.00 -0.04 1.67 1.95 3sakA4 ARG 19 HD2 0.11 -0.00 0.02 -0.04 3.22 3.31 3sakA4 ARG 19 HD3 0.07 -0.05 0.04 -0.04 3.22 3.24 3sakA4 PHE 20 H 0.27 0.47 -0.32 -0.55 8.34 8.20 3sakA4 PHE 20 HA 0.17 -0.00 0.37 -0.75 4.62 4.40 3sakA4 PHE 20 HB2 0.05 0.06 0.09 -0.04 3.15 3.31 3sakA4 PHE 20 HB3 0.05 0.17 0.19 -0.04 3.06 3.43 3sakA4 PHE 20 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 3sakA4 PHE 20 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 3sakA4 PHE 20 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 3sakA4 GLU 21 H 0.23 0.38 -0.22 -0.55 8.60 8.44 3sakA4 GLU 21 HA 0.02 0.01 0.41 -0.75 4.29 3.97 3sakA4 GLU 21 HB2 0.07 0.18 0.18 -0.04 2.09 2.48 3sakA4 GLU 21 HB3 0.04 -0.03 0.03 -0.04 1.99 2.00 3sakA4 GLU 21 HG2 0.17 -0.01 0.05 -0.04 2.34 2.50 3sakA4 GLU 21 HG3 0.21 0.08 0.08 -0.04 2.34 2.67 3sakA4 MET 22 H 0.02 0.37 -0.28 -0.55 8.47 8.03 3sakA4 MET 22 HA -0.09 0.00 0.41 -0.75 4.52 4.09 3sakA4 MET 22 HB2 -0.06 -0.01 0.14 -0.04 2.15 2.18 3sakA4 MET 22 HB3 -0.17 0.15 0.21 -0.04 2.03 2.18 3sakA4 MET 22 HG2 -0.31 -0.02 -0.12 -0.04 2.63 2.13 3sakA4 MET 22 HG3 -0.14 -0.02 0.05 -0.04 2.56 2.41 3sakA4 MET 22 HE3 -0.70 0.01 -0.04 -0.04 2.10 1.33 3sakA4 PHE 23 H 0.04 0.54 -0.04 -0.55 8.34 8.33 3sakA4 PHE 23 HA -0.09 -0.00 0.44 -0.75 4.62 4.22 3sakA4 PHE 23 HB2 -0.22 0.10 0.16 -0.04 3.15 3.15 3sakA4 PHE 23 HB3 -0.14 -0.02 0.00 -0.04 3.06 2.85 3sakA4 PHE 23 HD2 -0.03 0.09 -0.02 -0.04 7.28 7.27 3sakA4 PHE 23 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 3sakA4 PHE 23 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 3sakA4 ARG 24 H -0.25 0.65 -0.18 -0.55 8.46 8.13 3sakA4 ARG 24 HA -0.18 -0.02 0.38 -0.75 4.34 3.76 3sakA4 ARG 24 HB2 -0.53 0.06 0.13 -0.04 1.90 1.51 3sakA4 ARG 24 HB3 -0.13 0.13 0.19 -0.04 1.80 1.95 3sakA4 ARG 24 HG2 -0.04 -0.04 -0.11 -0.04 1.67 1.44 3sakA4 ARG 24 HG3 -0.07 -0.02 0.04 -0.04 1.67 1.58 3sakA4 ARG 24 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3sakA4 ARG 24 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 3sakA4 GLU 25 H -0.08 0.58 -0.16 -0.55 8.60 8.40 3sakA4 GLU 25 HA -0.03 -0.01 0.42 -0.75 4.29 3.91 3sakA4 GLU 25 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 3sakA4 GLU 25 HB3 -0.06 0.11 0.17 -0.04 1.99 2.17 3sakA4 GLU 25 HG2 -0.04 -0.01 -0.15 -0.04 2.34 2.10 3sakA4 GLU 25 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.30 3sakA4 LEU 26 H -0.08 0.46 -0.10 -0.55 8.37 8.11 3sakA4 LEU 26 HA -0.04 -0.00 0.44 -0.75 4.35 4.00 3sakA4 LEU 26 HB2 -0.05 0.08 0.21 -0.04 1.64 1.84 3sakA4 LEU 26 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 3sakA4 LEU 26 HG -0.14 0.12 0.10 -0.04 1.64 1.68 3sakA4 LEU 26 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.57 3sakA4 LEU 26 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 3sakA4 ASN 27 H -0.00 0.92 -0.01 -0.55 8.53 8.89 3sakA4 ASN 27 HA 0.03 -0.02 0.42 -0.75 4.76 4.44 3sakA4 ASN 27 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 3sakA4 ASN 27 HB3 -0.01 0.06 0.18 -0.04 2.79 2.98 3sakA4 ASN 27 HD21 0.05 -0.01 0.04 -0.04 7.03 7.07 3sakA4 ASN 27 HD22 0.06 0.00 -0.00 -0.04 7.74 7.76 3sakA4 GLU 28 H -0.01 0.87 0.00 -0.55 8.60 8.91 3sakA4 GLU 28 HA 0.01 -0.02 0.42 -0.75 4.29 3.95 3sakA4 GLU 28 HB2 -0.01 0.10 0.18 -0.04 2.09 2.33 3sakA4 GLU 28 HB3 0.01 -0.06 0.03 -0.04 1.99 1.92 3sakA4 GLU 28 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 3sakA4 GLU 28 HG3 -0.01 0.14 0.11 -0.04 2.34 2.54 3sakA4 ALA 29 H -0.01 0.65 -0.22 -0.55 8.40 8.28 3sakA4 ALA 29 HA -0.00 -0.03 0.43 -0.75 4.34 3.98 3sakA4 ALA 29 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 3sakA4 LEU 30 H 0.01 0.57 -0.10 -0.55 8.37 8.30 3sakA4 LEU 30 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 3sakA4 LEU 30 HB2 0.02 0.15 0.19 -0.04 1.64 1.96 3sakA4 LEU 30 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 3sakA4 LEU 30 HG 0.01 0.16 0.13 -0.04 1.64 1.90 3sakA4 LEU 30 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 3sakA4 LEU 30 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 3sakA4 GLU 31 H 0.02 0.53 -0.17 -0.55 8.60 8.44 3sakA4 GLU 31 HA 0.03 -0.01 0.40 -0.75 4.29 3.96 3sakA4 GLU 31 HB2 0.02 0.13 0.20 -0.04 2.09 2.40 3sakA4 GLU 31 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 3sakA4 GLU 31 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 3sakA4 GLU 31 HG3 0.04 0.20 0.07 -0.04 2.34 2.61 3sakA4 LEU 32 H 0.01 0.63 -0.17 -0.55 8.37 8.30 3sakA4 LEU 32 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 3sakA4 LEU 32 HB2 0.01 0.01 0.13 -0.04 1.64 1.75 3sakA4 LEU 32 HB3 0.00 0.14 0.23 -0.04 1.64 1.97 3sakA4 LEU 32 HG 0.00 -0.01 -0.20 -0.04 1.64 1.39 3sakA4 LEU 32 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 3sakA4 LEU 32 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 3sakA4 LYS 33 H 0.01 0.55 -0.04 -0.55 8.42 8.38 3sakA4 LYS 33 HA 0.00 -0.00 0.45 -0.75 4.32 4.02 3sakA4 LYS 33 HB2 0.00 0.01 0.14 -0.04 1.87 1.97 3sakA4 LYS 33 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 3sakA4 LYS 33 HG2 0.00 -0.01 -0.11 -0.04 1.46 1.30 3sakA4 LYS 33 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 3sakA4 LYS 33 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3sakA4 LYS 33 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3sakA4 LYS 33 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3sakA4 LYS 33 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 3sakA4 ASP 34 H 0.01 0.69 -0.15 -0.55 8.40 8.40 3sakA4 ASP 34 HA 0.01 -0.02 0.37 -0.75 4.63 4.23 3sakA4 ASP 34 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 3sakA4 ASP 34 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.62 3sakA4 ALA 35 H 0.01 0.59 -0.23 -0.55 8.40 8.23 3sakA4 ALA 35 HA 0.02 0.02 0.41 -0.75 4.34 4.02 3sakA4 ALA 35 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 3sakA4 GLN 36 H 0.01 0.40 -0.21 -0.55 8.47 8.12 3sakA4 GLN 36 HA 0.01 0.04 0.49 -0.75 4.36 4.14 3sakA4 GLN 36 HB2 0.00 0.09 0.20 -0.04 2.15 2.40 3sakA4 GLN 36 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 3sakA4 GLN 36 HG2 0.00 -0.04 0.03 -0.04 2.40 2.36 3sakA4 GLN 36 HG3 0.01 0.14 0.08 -0.04 2.39 2.58 3sakA4 GLN 36 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3sakA4 GLN 36 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 3sakA4 ALA 37 H 0.01 0.67 -0.04 -0.55 8.40 8.49 3sakA4 ALA 37 HA 0.00 0.04 0.52 -0.75 4.34 4.16 3sakA4 ALA 37 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 3sakA4 GLY 38 H 0.01 0.26 -0.73 -0.55 8.43 7.42 3sakA4 GLY 38 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 3sakA4 GLY 38 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 3sakA4 LYS 39 H 0.00 0.17 -1.02 -0.55 8.42 7.02 3sakA4 LYS 39 HA 0.01 0.01 0.65 -0.75 4.32 4.23 3sakA4 LYS 39 HB2 0.00 0.03 0.14 -0.04 1.87 2.01 3sakA4 LYS 39 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 3sakA4 LYS 39 HG2 0.01 -0.06 0.01 -0.04 1.46 1.37 3sakA4 LYS 39 HG3 0.01 0.11 -0.01 -0.04 1.46 1.52 3sakA4 LYS 39 HD2 0.00 -0.07 0.05 -0.04 1.69 1.64 3sakA4 LYS 39 HD3 0.00 0.07 0.09 -0.04 1.68 1.80 3sakA4 LYS 39 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 3sakA4 LYS 39 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3sakA4 GLU 40 H 0.00 0.13 0.19 -0.55 8.60 8.38 3sakA4 GLU 40 HA 0.00 0.12 0.37 -0.75 4.29 4.04 3sakA4 GLU 40 HB2 0.00 -0.00 0.14 -0.04 2.09 2.20 3sakA4 GLU 40 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 3sakA4 GLU 40 HG2 0.00 0.14 0.11 -0.04 2.34 2.55 3sakA4 GLU 40 HG3 0.00 -0.03 0.08 -0.04 2.34 2.36 3sakA4 PRO 41 HA 0.00 0.13 0.34 -0.51 4.44 4.40 3sakA4 PRO 41 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 3sakA4 PRO 41 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 3sakA4 PRO 41 HG2 0.00 -0.01 0.05 -0.04 2.03 2.02 3sakA4 PRO 41 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 3sakA4 PRO 41 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 3sakA4 PRO 41 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 3sakA4 GLY 42 H 0.00 -0.07 -1.36 -0.55 8.43 6.45 3sakA4 GLY 42 HA2 0.00 0.09 0.13 -0.51 4.01 3.72 3sakA4 GLY 42 HA3 0.00 0.07 0.21 -0.51 4.01 3.78