============================================================================= 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 15.470 8.862 6.392 -99.200 -91.000 PHE 10 1.000 14.685 1.136 9.086 -99.200 -91.000 PHE 20 1.000 11.264 2.558 -7.811 -99.200 -91.000 PHE 23 1.000 5.357 -1.550 -3.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sakA3 LYS 1 HA 0.00 -0.06 0.11 -0.75 4.32 3.62 3sakA3 LYS 1 HB2 0.02 -0.03 0.02 -0.04 1.87 1.83 3sakA3 LYS 1 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 3sakA3 LYS 1 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 3sakA3 LYS 1 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 3sakA3 LYS 1 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3sakA3 LYS 1 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 3sakA3 LYS 1 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3sakA3 LYS 1 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 3sakA3 LYS 2 H 0.01 0.07 0.02 -0.55 8.42 7.97 3sakA3 LYS 2 HA 0.01 -0.10 0.37 -0.75 4.32 3.85 3sakA3 LYS 2 HB2 0.01 -0.09 -0.09 -0.04 1.87 1.66 3sakA3 LYS 2 HB3 0.01 0.21 0.01 -0.04 1.79 1.98 3sakA3 LYS 2 HG2 0.01 0.08 -0.12 -0.04 1.46 1.39 3sakA3 LYS 2 HG3 0.01 -0.07 0.02 -0.04 1.46 1.37 3sakA3 LYS 2 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 3sakA3 LYS 2 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3sakA3 LYS 2 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3sakA3 LYS 2 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 3sakA3 LYS 3 H 0.01 -0.02 0.03 -0.55 8.42 7.89 3sakA3 LYS 3 HA 0.01 -0.05 0.33 -0.75 4.32 3.86 3sakA3 LYS 3 HB2 0.01 -0.12 -0.06 -0.04 1.87 1.66 3sakA3 LYS 3 HB3 0.01 0.21 0.08 -0.04 1.79 2.05 3sakA3 LYS 3 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 3sakA3 LYS 3 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 3sakA3 LYS 3 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 3sakA3 LYS 3 HD3 0.01 0.06 0.04 -0.04 1.68 1.74 3sakA3 LYS 3 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 3sakA3 LYS 3 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 3sakA3 PRO 4 HA 0.05 0.16 0.26 -0.51 4.44 4.39 3sakA3 PRO 4 HB2 0.08 0.05 -0.13 -0.04 2.28 2.24 3sakA3 PRO 4 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 3sakA3 PRO 4 HG2 0.03 -0.03 -0.05 -0.04 2.03 1.94 3sakA3 PRO 4 HG3 0.02 0.15 -0.07 -0.04 2.03 2.09 3sakA3 PRO 4 HD2 0.02 0.03 0.07 -0.04 3.68 3.75 3sakA3 PRO 4 HD3 0.02 -0.03 -0.19 -0.04 3.65 3.41 3sakA3 LEU 5 H 0.11 0.09 0.13 -0.55 8.37 8.16 3sakA3 LEU 5 HA 0.02 0.12 0.59 -0.75 4.35 4.32 3sakA3 LEU 5 HB2 0.06 0.02 0.14 -0.04 1.64 1.82 3sakA3 LEU 5 HB3 -0.03 -0.10 0.08 -0.04 1.64 1.55 3sakA3 LEU 5 HG 0.06 0.02 0.09 -0.04 1.64 1.77 3sakA3 LEU 5 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 3sakA3 LEU 5 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 3sakA3 ASP 6 H -0.00 0.17 0.15 -0.55 8.40 8.17 3sakA3 ASP 6 HA 0.02 0.14 0.45 -0.75 4.63 4.49 3sakA3 ASP 6 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 3sakA3 ASP 6 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 3sakA3 GLY 7 H -0.11 -0.04 -0.50 -0.55 8.43 7.24 3sakA3 GLY 7 HA2 -0.09 -0.01 0.41 -0.51 4.01 3.80 3sakA3 GLY 7 HA3 -0.17 0.02 0.22 -0.51 4.01 3.57 3sakA3 GLU 8 H -0.07 0.03 0.16 -0.55 8.60 8.17 3sakA3 GLU 8 HA -0.23 0.04 0.39 -0.75 4.29 3.74 3sakA3 GLU 8 HB2 0.10 -0.05 0.10 -0.04 2.09 2.19 3sakA3 GLU 8 HB3 -0.46 0.05 0.01 -0.04 1.99 1.55 3sakA3 GLU 8 HG2 -0.07 0.03 0.06 -0.04 2.34 2.32 3sakA3 GLU 8 HG3 -0.02 0.00 0.12 -0.04 2.34 2.40 3sakA3 TYR 9 H -0.17 0.09 0.18 -0.55 8.29 7.84 3sakA3 TYR 9 HA -0.08 0.14 0.71 -0.75 4.56 4.59 3sakA3 TYR 9 HB2 -0.15 -0.05 0.07 -0.04 3.06 2.89 3sakA3 TYR 9 HB3 -0.06 -0.02 0.01 -0.04 2.98 2.86 3sakA3 TYR 9 HD2 -0.05 -0.07 0.03 -0.04 7.15 7.01 3sakA3 TYR 9 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.76 3sakA3 PHE 10 H 0.22 0.22 0.14 -0.55 8.34 8.37 3sakA3 PHE 10 HA 0.07 0.11 0.83 -0.75 4.62 4.87 3sakA3 PHE 10 HB2 0.04 -0.02 0.01 -0.04 3.15 3.14 3sakA3 PHE 10 HB3 0.04 0.04 0.00 -0.04 3.06 3.10 3sakA3 PHE 10 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 3sakA3 PHE 10 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.25 3sakA3 PHE 10 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.16 3sakA3 THR 11 H 0.16 0.12 0.13 -0.55 8.28 8.13 3sakA3 THR 11 HA 0.12 0.14 0.67 -0.75 4.39 4.56 3sakA3 THR 11 HB 0.07 -0.00 0.03 -0.04 4.32 4.37 3sakA3 THR 11 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 3sakA3 LEU 12 H 0.10 0.21 0.14 -0.55 8.37 8.27 3sakA3 LEU 12 HA 0.07 0.11 0.73 -0.75 4.35 4.51 3sakA3 LEU 12 HB2 0.10 0.09 -0.24 -0.04 1.64 1.55 3sakA3 LEU 12 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.66 3sakA3 LEU 12 HG 0.04 0.08 -0.36 -0.04 1.64 1.36 3sakA3 LEU 12 HD13 0.05 -0.03 0.06 -0.04 0.93 0.97 3sakA3 LEU 12 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 3sakA3 GLN 13 H 0.03 0.16 0.10 -0.55 8.47 8.21 3sakA3 GLN 13 HA 0.03 0.09 0.63 -0.75 4.36 4.35 3sakA3 GLN 13 HB2 0.01 0.01 0.05 -0.04 2.15 2.19 3sakA3 GLN 13 HB3 0.01 0.00 0.13 -0.04 2.02 2.11 3sakA3 GLN 13 HG2 -0.01 -0.03 -0.33 -0.04 2.40 1.98 3sakA3 GLN 13 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 3sakA3 GLN 13 HE21 -0.02 -0.02 -0.09 -0.04 6.97 6.80 3sakA3 GLN 13 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 3sakA3 ILE 14 H 0.01 0.19 0.14 -0.55 8.25 8.05 3sakA3 ILE 14 HA -0.15 0.14 0.87 -0.75 4.18 4.28 3sakA3 ILE 14 HB 0.05 -0.04 0.10 -0.04 1.89 1.96 3sakA3 ILE 14 HG12 -0.36 0.04 -0.18 -0.04 1.49 0.94 3sakA3 ILE 14 HG13 -0.02 0.03 -0.49 -0.04 1.21 0.68 3sakA3 ILE 14 HG23 -0.51 0.04 -0.22 -0.04 0.93 0.21 3sakA3 ILE 14 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.71 3sakA3 ARG 15 H -0.10 0.15 0.10 -0.55 8.46 8.06 3sakA3 ARG 15 HA -0.04 0.06 0.52 -0.75 4.34 4.12 3sakA3 ARG 15 HB2 -0.03 0.04 0.07 -0.04 1.90 1.93 3sakA3 ARG 15 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 3sakA3 ARG 15 HG2 -0.02 -0.14 0.12 -0.04 1.67 1.58 3sakA3 ARG 15 HG3 -0.02 0.04 0.02 -0.04 1.67 1.67 3sakA3 ARG 15 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.12 3sakA3 ARG 15 HD3 -0.02 -0.01 -0.43 -0.04 3.22 2.72 3sakA3 GLY 16 H -0.02 0.11 0.12 -0.55 8.43 8.09 3sakA3 GLY 16 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.94 3sakA3 GLY 16 HA3 -0.01 0.11 0.56 -0.51 4.01 4.17 3sakA3 ARG 17 H 0.01 0.17 0.18 -0.55 8.46 8.26 3sakA3 ARG 17 HA 0.04 0.16 0.45 -0.75 4.34 4.23 3sakA3 ARG 17 HB2 -0.01 0.05 0.15 -0.04 1.90 2.05 3sakA3 ARG 17 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 3sakA3 ARG 17 HG2 0.06 -0.02 -0.12 -0.04 1.67 1.55 3sakA3 ARG 17 HG3 -0.02 0.04 0.07 -0.04 1.67 1.71 3sakA3 ARG 17 HD2 0.01 -0.00 0.00 -0.04 3.22 3.18 3sakA3 ARG 17 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 3sakA3 GLU 18 H 0.04 0.08 -0.05 -0.55 8.60 8.12 3sakA3 GLU 18 HA 0.07 0.10 0.40 -0.75 4.29 4.11 3sakA3 GLU 18 HB2 0.04 -0.04 0.09 -0.04 2.09 2.13 3sakA3 GLU 18 HB3 0.05 0.08 0.00 -0.04 1.99 2.08 3sakA3 GLU 18 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 3sakA3 GLU 18 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 3sakA3 ARG 19 H 0.04 0.05 -0.35 -0.55 8.46 7.66 3sakA3 ARG 19 HA 0.12 0.03 0.39 -0.75 4.34 4.12 3sakA3 ARG 19 HB2 -0.00 -0.07 0.13 -0.04 1.90 1.91 3sakA3 ARG 19 HB3 -0.08 0.37 0.10 -0.04 1.80 2.16 3sakA3 ARG 19 HG2 -0.64 -0.04 -0.14 -0.04 1.67 0.81 3sakA3 ARG 19 HG3 0.10 -0.04 0.06 -0.04 1.67 1.75 3sakA3 ARG 19 HD2 -0.25 0.15 0.05 -0.04 3.22 3.12 3sakA3 ARG 19 HD3 -0.41 -0.03 0.01 -0.04 3.22 2.75 3sakA3 PHE 20 H 0.14 0.40 -0.35 -0.55 8.34 7.98 3sakA3 PHE 20 HA -0.04 0.01 0.38 -0.75 4.62 4.22 3sakA3 PHE 20 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 3sakA3 PHE 20 HB3 -0.01 0.13 0.21 -0.04 3.06 3.35 3sakA3 PHE 20 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 3sakA3 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 3sakA3 PHE 20 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 3sakA3 GLU 21 H 0.23 0.53 -0.10 -0.55 8.60 8.71 3sakA3 GLU 21 HA 0.02 0.02 0.42 -0.75 4.29 3.98 3sakA3 GLU 21 HB2 0.09 0.10 0.18 -0.04 2.09 2.43 3sakA3 GLU 21 HB3 0.07 -0.02 0.04 -0.04 1.99 2.04 3sakA3 GLU 21 HG2 0.19 -0.01 0.05 -0.04 2.34 2.52 3sakA3 GLU 21 HG3 0.23 0.11 0.08 -0.04 2.34 2.72 3sakA3 MET 22 H 0.09 0.54 -0.25 -0.55 8.47 8.30 3sakA3 MET 22 HA 0.03 0.00 0.43 -0.75 4.52 4.24 3sakA3 MET 22 HB2 0.10 0.02 0.12 -0.04 2.15 2.35 3sakA3 MET 22 HB3 0.27 0.11 0.21 -0.04 2.03 2.57 3sakA3 MET 22 HG2 0.01 -0.02 -0.13 -0.04 2.63 2.45 3sakA3 MET 22 HG3 0.03 -0.02 0.05 -0.04 2.56 2.58 3sakA3 MET 22 HE3 0.11 0.01 -0.04 -0.04 2.10 2.15 3sakA3 PHE 23 H 0.34 0.87 0.04 -0.55 8.34 9.03 3sakA3 PHE 23 HA -0.07 -0.02 0.44 -0.75 4.62 4.21 3sakA3 PHE 23 HB2 -0.16 0.10 0.19 -0.04 3.15 3.23 3sakA3 PHE 23 HB3 -0.13 -0.03 0.00 -0.04 3.06 2.86 3sakA3 PHE 23 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 3sakA3 PHE 23 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.31 3sakA3 PHE 23 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 3sakA3 ARG 24 H -0.22 0.80 -0.17 -0.55 8.46 8.32 3sakA3 ARG 24 HA -0.20 -0.03 0.40 -0.75 4.34 3.77 3sakA3 ARG 24 HB2 -0.68 0.06 0.13 -0.04 1.90 1.37 3sakA3 ARG 24 HB3 -0.16 0.12 0.19 -0.04 1.80 1.91 3sakA3 ARG 24 HG2 -0.07 -0.04 -0.07 -0.04 1.67 1.45 3sakA3 ARG 24 HG3 -0.14 -0.02 0.05 -0.04 1.67 1.51 3sakA3 ARG 24 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 3sakA3 ARG 24 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 3sakA3 GLU 25 H -0.06 0.60 -0.16 -0.55 8.60 8.43 3sakA3 GLU 25 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 3sakA3 GLU 25 HB2 -0.02 0.01 0.16 -0.04 2.09 2.20 3sakA3 GLU 25 HB3 -0.03 0.14 0.21 -0.04 1.99 2.27 3sakA3 GLU 25 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.08 3sakA3 GLU 25 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 3sakA3 LEU 26 H -0.08 0.58 -0.09 -0.55 8.37 8.24 3sakA3 LEU 26 HA -0.08 -0.01 0.44 -0.75 4.35 3.95 3sakA3 LEU 26 HB2 -0.23 0.08 0.21 -0.04 1.64 1.66 3sakA3 LEU 26 HB3 -0.18 -0.05 0.04 -0.04 1.64 1.42 3sakA3 LEU 26 HG -0.13 0.19 0.09 -0.04 1.64 1.75 3sakA3 LEU 26 HD13 -0.39 -0.03 -0.04 -0.04 0.93 0.43 3sakA3 LEU 26 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.74 3sakA3 ASN 27 H -0.07 0.93 -0.02 -0.55 8.53 8.81 3sakA3 ASN 27 HA -0.03 -0.02 0.43 -0.75 4.76 4.39 3sakA3 ASN 27 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 3sakA3 ASN 27 HB3 -0.04 0.08 0.21 -0.04 2.79 3.00 3sakA3 ASN 27 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 3sakA3 ASN 27 HD22 0.07 0.00 0.01 -0.04 7.74 7.77 3sakA3 GLU 28 H -0.03 0.79 -0.01 -0.55 8.60 8.80 3sakA3 GLU 28 HA -0.00 -0.01 0.43 -0.75 4.29 3.95 3sakA3 GLU 28 HB2 -0.02 0.10 0.19 -0.04 2.09 2.32 3sakA3 GLU 28 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.92 3sakA3 GLU 28 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3sakA3 GLU 28 HG3 -0.02 0.14 0.12 -0.04 2.34 2.53 3sakA3 ALA 29 H -0.03 0.67 -0.19 -0.55 8.40 8.30 3sakA3 ALA 29 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 3sakA3 ALA 29 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 3sakA3 LEU 30 H -0.03 0.63 -0.04 -0.55 8.37 8.39 3sakA3 LEU 30 HA -0.02 -0.01 0.44 -0.75 4.35 4.01 3sakA3 LEU 30 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 3sakA3 LEU 30 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3sakA3 LEU 30 HG -0.04 0.11 0.12 -0.04 1.64 1.79 3sakA3 LEU 30 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 3sakA3 LEU 30 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3sakA3 GLU 31 H 0.00 0.61 -0.11 -0.55 8.60 8.56 3sakA3 GLU 31 HA 0.02 -0.01 0.42 -0.75 4.29 3.96 3sakA3 GLU 31 HB2 0.01 0.08 0.19 -0.04 2.09 2.34 3sakA3 GLU 31 HB3 0.03 -0.03 0.04 -0.04 1.99 1.98 3sakA3 GLU 31 HG2 0.05 -0.05 0.05 -0.04 2.34 2.35 3sakA3 GLU 31 HG3 0.03 0.18 0.11 -0.04 2.34 2.61 3sakA3 LEU 32 H 0.00 0.68 -0.18 -0.55 8.37 8.33 3sakA3 LEU 32 HA 0.01 -0.00 0.44 -0.75 4.35 4.04 3sakA3 LEU 32 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 3sakA3 LEU 32 HB3 -0.00 0.11 0.23 -0.04 1.64 1.93 3sakA3 LEU 32 HG -0.00 -0.01 -0.21 -0.04 1.64 1.38 3sakA3 LEU 32 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3sakA3 LEU 32 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 3sakA3 LYS 33 H -0.00 0.60 -0.05 -0.55 8.42 8.41 3sakA3 LYS 33 HA -0.00 -0.01 0.40 -0.75 4.32 3.95 3sakA3 LYS 33 HB2 -0.01 0.00 0.13 -0.04 1.87 1.96 3sakA3 LYS 33 HB3 -0.01 0.09 0.16 -0.04 1.79 1.99 3sakA3 LYS 33 HG2 -0.01 0.00 -0.16 -0.04 1.46 1.26 3sakA3 LYS 33 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 3sakA3 LYS 33 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 3sakA3 LYS 33 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3sakA3 LYS 33 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 3sakA3 LYS 33 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3sakA3 ASP 34 H 0.00 0.62 -0.19 -0.55 8.40 8.28 3sakA3 ASP 34 HA -0.00 -0.03 0.41 -0.75 4.63 4.25 3sakA3 ASP 34 HB2 0.01 0.15 0.21 -0.04 2.71 3.03 3sakA3 ASP 34 HB3 0.01 -0.06 0.04 -0.04 2.70 2.64 3sakA3 ALA 35 H 0.01 0.54 -0.20 -0.55 8.40 8.20 3sakA3 ALA 35 HA 0.01 0.04 0.45 -0.75 4.34 4.09 3sakA3 ALA 35 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 3sakA3 GLN 36 H 0.00 0.43 -0.14 -0.55 8.47 8.21 3sakA3 GLN 36 HA 0.00 0.08 0.49 -0.75 4.36 4.18 3sakA3 GLN 36 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 3sakA3 GLN 36 HB3 -0.00 -0.07 0.07 -0.04 2.02 1.98 3sakA3 GLN 36 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3sakA3 GLN 36 HG3 0.00 0.05 -0.00 -0.04 2.39 2.40 3sakA3 GLN 36 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3sakA3 GLN 36 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 3sakA3 ALA 37 H 0.00 0.27 -0.55 -0.55 8.40 7.58 3sakA3 ALA 37 HA -0.00 -0.04 0.45 -0.75 4.34 4.00 3sakA3 ALA 37 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3sakA3 GLY 38 H 0.00 0.40 -0.22 -0.55 8.43 8.06 3sakA3 GLY 38 HA2 0.00 0.02 0.54 -0.51 4.01 4.07 3sakA3 GLY 38 HA3 0.00 -0.01 0.33 -0.51 4.01 3.83 3sakA3 LYS 39 H 0.00 0.36 0.05 -0.55 8.42 8.27 3sakA3 LYS 39 HA 0.00 0.05 0.62 -0.75 4.32 4.24 3sakA3 LYS 39 HB2 0.00 0.11 0.04 -0.04 1.87 1.97 3sakA3 LYS 39 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 3sakA3 LYS 39 HG2 0.00 0.27 -0.20 -0.04 1.46 1.49 3sakA3 LYS 39 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 3sakA3 LYS 39 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 3sakA3 LYS 39 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3sakA3 LYS 39 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 3sakA3 LYS 39 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3sakA3 GLU 40 H 0.00 0.09 0.15 -0.55 8.60 8.29 3sakA3 GLU 40 HA 0.00 0.03 0.34 -0.75 4.29 3.91 3sakA3 GLU 40 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 3sakA3 GLU 40 HB3 0.00 -0.01 0.13 -0.04 1.99 2.06 3sakA3 GLU 40 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 3sakA3 GLU 40 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 3sakA3 PRO 41 HA 0.00 0.03 0.37 -0.51 4.44 4.34 3sakA3 PRO 41 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 3sakA3 PRO 41 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 3sakA3 PRO 41 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 3sakA3 PRO 41 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 3sakA3 PRO 41 HD2 0.00 0.05 0.22 -0.04 3.68 3.90 3sakA3 PRO 41 HD3 0.00 0.17 0.20 -0.04 3.65 3.97 3sakA3 GLY 42 H -0.00 0.05 0.08 -0.55 8.43 8.02 3sakA3 GLY 42 HA2 0.00 0.14 0.21 -0.51 4.01 3.85 3sakA3 GLY 42 HA3 -0.00 -0.00 0.21 -0.51 4.01 3.71