============================================================================= 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 15.880 8.526 6.473 -99.200 -91.000 PHE 10 1.000 14.745 0.758 9.168 -99.200 -91.000 PHE 20 1.000 11.209 2.585 -7.772 -99.200 -91.000 PHE 23 1.000 5.225 -1.750 -3.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sakA5 LYS 1 HA 0.00 -0.06 0.19 -0.75 4.32 3.71 3sakA5 LYS 1 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 3sakA5 LYS 1 HB3 0.00 -0.11 0.08 -0.04 1.79 1.72 3sakA5 LYS 1 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 3sakA5 LYS 1 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 3sakA5 LYS 1 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 3sakA5 LYS 1 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 3sakA5 LYS 1 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 3sakA5 LYS 1 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3sakA5 LYS 2 H 0.00 -0.05 0.09 -0.55 8.42 7.91 3sakA5 LYS 2 HA 0.01 -0.07 0.34 -0.75 4.32 3.84 3sakA5 LYS 2 HB2 0.01 0.21 -0.24 -0.04 1.87 1.81 3sakA5 LYS 2 HB3 0.01 -0.18 0.18 -0.04 1.79 1.76 3sakA5 LYS 2 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 3sakA5 LYS 2 HG3 0.00 -0.05 -0.10 -0.04 1.46 1.27 3sakA5 LYS 2 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 3sakA5 LYS 2 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 3sakA5 LYS 2 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3sakA5 LYS 2 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3sakA5 LYS 3 H 0.01 -0.07 0.12 -0.55 8.42 7.92 3sakA5 LYS 3 HA 0.01 -0.08 0.40 -0.75 4.32 3.90 3sakA5 LYS 3 HB2 0.02 0.29 0.06 -0.04 1.87 2.20 3sakA5 LYS 3 HB3 0.02 -0.08 0.06 -0.04 1.79 1.75 3sakA5 LYS 3 HG2 0.01 -0.13 -0.01 -0.04 1.46 1.29 3sakA5 LYS 3 HG3 0.01 0.24 -0.39 -0.04 1.46 1.28 3sakA5 LYS 3 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 3sakA5 LYS 3 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.58 3sakA5 LYS 3 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 3sakA5 LYS 3 HE3 0.01 0.10 -0.04 -0.04 2.99 3.02 3sakA5 PRO 4 HA 0.01 0.00 0.27 -0.51 4.44 4.21 3sakA5 PRO 4 HB2 0.01 0.12 0.08 -0.04 2.28 2.45 3sakA5 PRO 4 HB3 0.01 -0.03 0.14 -0.04 2.02 2.09 3sakA5 PRO 4 HG2 0.01 0.08 0.03 -0.04 2.03 2.10 3sakA5 PRO 4 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 3sakA5 PRO 4 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 3sakA5 PRO 4 HD3 0.01 0.05 0.16 -0.04 3.65 3.83 3sakA5 LEU 5 H 0.01 0.02 0.11 -0.55 8.37 7.96 3sakA5 LEU 5 HA 0.02 0.11 0.55 -0.75 4.35 4.28 3sakA5 LEU 5 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 3sakA5 LEU 5 HB3 0.01 0.06 0.03 -0.04 1.64 1.71 3sakA5 LEU 5 HG 0.01 -0.08 0.06 -0.04 1.64 1.59 3sakA5 LEU 5 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3sakA5 LEU 5 HD23 0.01 0.02 -0.04 -0.04 0.89 0.85 3sakA5 ASP 6 H 0.05 0.09 0.14 -0.55 8.40 8.13 3sakA5 ASP 6 HA 0.02 0.08 0.46 -0.75 4.63 4.44 3sakA5 ASP 6 HB2 0.20 -0.04 0.06 -0.04 2.71 2.89 3sakA5 ASP 6 HB3 0.15 -0.02 0.07 -0.04 2.70 2.87 3sakA5 GLY 7 H -0.10 0.08 0.10 -0.55 8.43 7.97 3sakA5 GLY 7 HA2 -0.09 0.03 0.41 -0.51 4.01 3.85 3sakA5 GLY 7 HA3 -0.17 0.02 0.30 -0.51 4.01 3.66 3sakA5 GLU 8 H -0.08 0.05 0.14 -0.55 8.60 8.16 3sakA5 GLU 8 HA -0.17 0.03 0.39 -0.75 4.29 3.79 3sakA5 GLU 8 HB2 0.06 -0.04 0.10 -0.04 2.09 2.17 3sakA5 GLU 8 HB3 -0.44 0.05 -0.00 -0.04 1.99 1.56 3sakA5 GLU 8 HG2 -0.07 0.02 0.05 -0.04 2.34 2.31 3sakA5 GLU 8 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.36 3sakA5 TYR 9 H -0.13 0.09 0.18 -0.55 8.29 7.88 3sakA5 TYR 9 HA -0.05 0.16 0.76 -0.75 4.56 4.67 3sakA5 TYR 9 HB2 -0.13 -0.04 0.07 -0.04 3.06 2.92 3sakA5 TYR 9 HB3 -0.05 -0.02 -0.01 -0.04 2.98 2.86 3sakA5 TYR 9 HD2 -0.03 -0.06 0.01 -0.04 7.15 7.02 3sakA5 TYR 9 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 3sakA5 PHE 10 H 0.24 0.22 0.13 -0.55 8.34 8.37 3sakA5 PHE 10 HA 0.07 0.11 0.86 -0.75 4.62 4.90 3sakA5 PHE 10 HB2 0.04 -0.02 0.03 -0.04 3.15 3.17 3sakA5 PHE 10 HB3 0.04 0.05 -0.01 -0.04 3.06 3.11 3sakA5 PHE 10 HD2 0.01 -0.00 -0.09 -0.04 7.28 7.16 3sakA5 PHE 10 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 3sakA5 PHE 10 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 3sakA5 THR 11 H 0.14 0.12 0.12 -0.55 8.28 8.11 3sakA5 THR 11 HA 0.11 0.13 0.63 -0.75 4.39 4.52 3sakA5 THR 11 HB 0.06 -0.01 0.02 -0.04 4.32 4.36 3sakA5 THR 11 HG23 0.04 0.01 -0.05 -0.04 1.22 1.19 3sakA5 LEU 12 H 0.10 0.20 0.12 -0.55 8.37 8.24 3sakA5 LEU 12 HA 0.07 0.11 0.72 -0.75 4.35 4.49 3sakA5 LEU 12 HB2 0.10 0.09 -0.24 -0.04 1.64 1.55 3sakA5 LEU 12 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.67 3sakA5 LEU 12 HG 0.02 0.06 -0.37 -0.04 1.64 1.32 3sakA5 LEU 12 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 3sakA5 LEU 12 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 3sakA5 GLN 13 H 0.03 0.16 0.09 -0.55 8.47 8.20 3sakA5 GLN 13 HA 0.02 0.09 0.64 -0.75 4.36 4.35 3sakA5 GLN 13 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 3sakA5 GLN 13 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 3sakA5 GLN 13 HG2 -0.02 -0.03 -0.30 -0.04 2.40 2.01 3sakA5 GLN 13 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 3sakA5 GLN 13 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 3sakA5 GLN 13 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 3sakA5 ILE 14 H 0.01 0.19 0.15 -0.55 8.25 8.05 3sakA5 ILE 14 HA -0.14 0.13 0.87 -0.75 4.18 4.29 3sakA5 ILE 14 HB 0.07 -0.03 0.10 -0.04 1.89 1.99 3sakA5 ILE 14 HG12 -0.37 0.04 -0.17 -0.04 1.49 0.93 3sakA5 ILE 14 HG13 -0.03 0.02 -0.52 -0.04 1.21 0.64 3sakA5 ILE 14 HG23 -0.40 0.04 -0.21 -0.04 0.93 0.32 3sakA5 ILE 14 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 3sakA5 ARG 15 H -0.09 0.15 0.10 -0.55 8.46 8.07 3sakA5 ARG 15 HA -0.03 0.05 0.50 -0.75 4.34 4.10 3sakA5 ARG 15 HB2 -0.03 0.04 0.07 -0.04 1.90 1.94 3sakA5 ARG 15 HB3 -0.04 0.01 0.09 -0.04 1.80 1.82 3sakA5 ARG 15 HG2 -0.02 -0.13 0.11 -0.04 1.67 1.58 3sakA5 ARG 15 HG3 -0.02 0.04 0.02 -0.04 1.67 1.67 3sakA5 ARG 15 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 3sakA5 ARG 15 HD3 -0.01 -0.02 -0.41 -0.04 3.22 2.73 3sakA5 GLY 16 H -0.02 0.11 0.12 -0.55 8.43 8.09 3sakA5 GLY 16 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 3sakA5 GLY 16 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 3sakA5 ARG 17 H 0.01 0.16 0.18 -0.55 8.46 8.26 3sakA5 ARG 17 HA 0.04 0.17 0.47 -0.75 4.34 4.27 3sakA5 ARG 17 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 3sakA5 ARG 17 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 3sakA5 ARG 17 HG2 0.03 0.00 0.08 -0.04 1.67 1.74 3sakA5 ARG 17 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 3sakA5 ARG 17 HD2 0.03 0.01 -0.07 -0.04 3.22 3.16 3sakA5 ARG 17 HD3 0.08 -0.04 -0.43 -0.04 3.22 2.79 3sakA5 GLU 18 H 0.04 0.07 -0.03 -0.55 8.60 8.14 3sakA5 GLU 18 HA 0.08 0.11 0.41 -0.75 4.29 4.13 3sakA5 GLU 18 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 3sakA5 GLU 18 HB3 0.05 0.08 0.00 -0.04 1.99 2.08 3sakA5 GLU 18 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 3sakA5 GLU 18 HG3 0.03 -0.08 0.09 -0.04 2.34 2.34 3sakA5 ARG 19 H 0.06 0.05 -0.32 -0.55 8.46 7.69 3sakA5 ARG 19 HA 0.12 0.03 0.38 -0.75 4.34 4.13 3sakA5 ARG 19 HB2 0.02 -0.07 0.11 -0.04 1.90 1.92 3sakA5 ARG 19 HB3 -0.04 0.37 0.09 -0.04 1.80 2.18 3sakA5 ARG 19 HG2 -0.42 -0.04 -0.15 -0.04 1.67 1.03 3sakA5 ARG 19 HG3 0.15 -0.04 0.06 -0.04 1.67 1.79 3sakA5 ARG 19 HD2 -0.20 0.16 0.04 -0.04 3.22 3.18 3sakA5 ARG 19 HD3 -0.33 -0.02 0.01 -0.04 3.22 2.83 3sakA5 PHE 20 H 0.16 0.36 -0.39 -0.55 8.34 7.91 3sakA5 PHE 20 HA -0.03 0.01 0.38 -0.75 4.62 4.23 3sakA5 PHE 20 HB2 -0.04 0.08 0.10 -0.04 3.15 3.25 3sakA5 PHE 20 HB3 -0.00 0.14 0.21 -0.04 3.06 3.37 3sakA5 PHE 20 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.20 3sakA5 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 3sakA5 PHE 20 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 3sakA5 GLU 21 H 0.21 0.48 -0.13 -0.55 8.60 8.62 3sakA5 GLU 21 HA -0.05 0.01 0.40 -0.75 4.29 3.90 3sakA5 GLU 21 HB2 0.08 0.12 0.18 -0.04 2.09 2.43 3sakA5 GLU 21 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 3sakA5 GLU 21 HG2 0.17 -0.01 0.04 -0.04 2.34 2.51 3sakA5 GLU 21 HG3 0.24 0.10 0.09 -0.04 2.34 2.72 3sakA5 MET 22 H 0.08 0.46 -0.26 -0.55 8.47 8.20 3sakA5 MET 22 HA 0.02 0.01 0.43 -0.75 4.52 4.23 3sakA5 MET 22 HB2 0.09 -0.01 0.11 -0.04 2.15 2.30 3sakA5 MET 22 HB3 0.24 0.13 0.23 -0.04 2.03 2.59 3sakA5 MET 22 HG2 -0.02 0.00 -0.21 -0.04 2.63 2.36 3sakA5 MET 22 HG3 0.00 -0.03 0.04 -0.04 2.56 2.54 3sakA5 MET 22 HE3 0.20 0.00 -0.00 -0.04 2.10 2.26 3sakA5 PHE 23 H 0.35 0.74 0.02 -0.55 8.34 8.90 3sakA5 PHE 23 HA -0.07 -0.01 0.44 -0.75 4.62 4.23 3sakA5 PHE 23 HB2 -0.14 0.10 0.18 -0.04 3.15 3.24 3sakA5 PHE 23 HB3 -0.11 -0.02 -0.00 -0.04 3.06 2.89 3sakA5 PHE 23 HD2 -0.02 0.06 0.04 -0.04 7.28 7.31 3sakA5 PHE 23 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 3sakA5 PHE 23 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 3sakA5 ARG 24 H -0.24 0.79 -0.13 -0.55 8.46 8.33 3sakA5 ARG 24 HA -0.18 -0.02 0.42 -0.75 4.34 3.80 3sakA5 ARG 24 HB2 -0.88 0.02 0.10 -0.04 1.90 1.10 3sakA5 ARG 24 HB3 -0.26 0.09 0.17 -0.04 1.80 1.76 3sakA5 ARG 24 HG2 -0.08 -0.02 -0.15 -0.04 1.67 1.38 3sakA5 ARG 24 HG3 -0.12 -0.03 0.06 -0.04 1.67 1.54 3sakA5 ARG 24 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.20 3sakA5 ARG 24 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 3sakA5 GLU 25 H -0.08 0.61 -0.23 -0.55 8.60 8.35 3sakA5 GLU 25 HA -0.04 -0.02 0.43 -0.75 4.29 3.91 3sakA5 GLU 25 HB2 -0.03 0.03 0.16 -0.04 2.09 2.22 3sakA5 GLU 25 HB3 -0.04 0.15 0.24 -0.04 1.99 2.30 3sakA5 GLU 25 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.06 3sakA5 GLU 25 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 3sakA5 LEU 26 H -0.08 0.55 -0.05 -0.55 8.37 8.23 3sakA5 LEU 26 HA -0.07 -0.01 0.44 -0.75 4.35 3.96 3sakA5 LEU 26 HB2 -0.19 0.10 0.18 -0.04 1.64 1.69 3sakA5 LEU 26 HB3 -0.14 -0.04 0.05 -0.04 1.64 1.47 3sakA5 LEU 26 HG -0.14 0.18 0.12 -0.04 1.64 1.76 3sakA5 LEU 26 HD13 -0.33 -0.02 -0.01 -0.04 0.93 0.53 3sakA5 LEU 26 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 3sakA5 ASN 27 H -0.07 0.74 -0.12 -0.55 8.53 8.54 3sakA5 ASN 27 HA -0.02 -0.01 0.42 -0.75 4.76 4.40 3sakA5 ASN 27 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 3sakA5 ASN 27 HB3 -0.03 0.07 0.22 -0.04 2.79 3.00 3sakA5 ASN 27 HD21 0.03 -0.01 0.04 -0.04 7.03 7.06 3sakA5 ASN 27 HD22 0.06 0.00 0.00 -0.04 7.74 7.76 3sakA5 GLU 28 H -0.03 0.85 -0.01 -0.55 8.60 8.86 3sakA5 GLU 28 HA 0.00 -0.01 0.45 -0.75 4.29 3.97 3sakA5 GLU 28 HB2 -0.02 0.11 0.19 -0.04 2.09 2.34 3sakA5 GLU 28 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 3sakA5 GLU 28 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3sakA5 GLU 28 HG3 -0.02 0.16 0.12 -0.04 2.34 2.55 3sakA5 ALA 29 H -0.03 0.65 -0.18 -0.55 8.40 8.30 3sakA5 ALA 29 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 3sakA5 ALA 29 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 3sakA5 LEU 30 H -0.02 0.62 -0.13 -0.55 8.37 8.29 3sakA5 LEU 30 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 3sakA5 LEU 30 HB2 -0.01 0.16 0.20 -0.04 1.64 1.95 3sakA5 LEU 30 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.58 3sakA5 LEU 30 HG -0.03 0.17 0.11 -0.04 1.64 1.85 3sakA5 LEU 30 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3sakA5 LEU 30 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 3sakA5 GLU 31 H 0.00 0.53 -0.17 -0.55 8.60 8.42 3sakA5 GLU 31 HA 0.02 0.01 0.41 -0.75 4.29 3.97 3sakA5 GLU 31 HB2 0.01 0.12 0.24 -0.04 2.09 2.42 3sakA5 GLU 31 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 3sakA5 GLU 31 HG2 0.05 -0.04 0.04 -0.04 2.34 2.34 3sakA5 GLU 31 HG3 0.03 0.22 0.09 -0.04 2.34 2.63 3sakA5 LEU 32 H 0.00 0.68 -0.07 -0.55 8.37 8.43 3sakA5 LEU 32 HA 0.01 -0.00 0.43 -0.75 4.35 4.02 3sakA5 LEU 32 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 3sakA5 LEU 32 HB3 -0.00 0.10 0.21 -0.04 1.64 1.91 3sakA5 LEU 32 HG -0.00 -0.00 -0.19 -0.04 1.64 1.40 3sakA5 LEU 32 HD13 0.00 -0.01 0.05 -0.04 0.93 0.92 3sakA5 LEU 32 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3sakA5 LYS 33 H -0.00 0.69 -0.06 -0.55 8.42 8.50 3sakA5 LYS 33 HA -0.00 -0.03 0.42 -0.75 4.32 3.95 3sakA5 LYS 33 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 3sakA5 LYS 33 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 3sakA5 LYS 33 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.36 3sakA5 LYS 33 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 3sakA5 LYS 33 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3sakA5 LYS 33 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3sakA5 LYS 33 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 3sakA5 LYS 33 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3sakA5 ASP 34 H 0.00 0.83 -0.16 -0.55 8.40 8.52 3sakA5 ASP 34 HA 0.00 -0.03 0.37 -0.75 4.63 4.22 3sakA5 ASP 34 HB2 0.01 0.12 0.20 -0.04 2.71 3.00 3sakA5 ASP 34 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.60 3sakA5 ALA 35 H 0.01 0.58 -0.20 -0.55 8.40 8.24 3sakA5 ALA 35 HA 0.01 0.01 0.40 -0.75 4.34 4.01 3sakA5 ALA 35 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3sakA5 GLN 36 H 0.00 0.42 -0.14 -0.55 8.47 8.21 3sakA5 GLN 36 HA 0.00 0.03 0.51 -0.75 4.36 4.15 3sakA5 GLN 36 HB2 -0.00 0.10 0.18 -0.04 2.15 2.39 3sakA5 GLN 36 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 3sakA5 GLN 36 HG2 0.00 -0.03 0.04 -0.04 2.40 2.36 3sakA5 GLN 36 HG3 0.00 0.08 0.07 -0.04 2.39 2.50 3sakA5 GLN 36 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3sakA5 GLN 36 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 3sakA5 ALA 37 H 0.00 0.59 -0.07 -0.55 8.40 8.37 3sakA5 ALA 37 HA -0.00 0.05 0.48 -0.75 4.34 4.11 3sakA5 ALA 37 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 3sakA5 GLY 38 H 0.00 0.21 -0.88 -0.55 8.43 7.22 3sakA5 GLY 38 HA2 0.00 -0.00 0.46 -0.51 4.01 3.96 3sakA5 GLY 38 HA3 0.00 -0.02 0.30 -0.51 4.01 3.79 3sakA5 LYS 39 H 0.00 0.32 -0.55 -0.55 8.42 7.64 3sakA5 LYS 39 HA 0.00 -0.04 0.64 -0.75 4.32 4.17 3sakA5 LYS 39 HB2 0.00 0.17 0.17 -0.04 1.87 2.17 3sakA5 LYS 39 HB3 0.00 -0.10 0.03 -0.04 1.79 1.68 3sakA5 LYS 39 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 3sakA5 LYS 39 HG3 0.00 0.12 0.06 -0.04 1.46 1.60 3sakA5 LYS 39 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 3sakA5 LYS 39 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 3sakA5 LYS 39 HE2 0.00 0.18 0.19 -0.04 2.99 3.32 3sakA5 LYS 39 HE3 0.00 0.02 0.06 -0.04 2.99 3.03 3sakA5 GLU 40 H 0.00 0.04 0.16 -0.55 8.60 8.26 3sakA5 GLU 40 HA 0.00 0.04 0.32 -0.75 4.29 3.90 3sakA5 GLU 40 HB2 0.00 -0.04 0.19 -0.04 2.09 2.20 3sakA5 GLU 40 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 3sakA5 GLU 40 HG2 0.00 -0.06 0.04 -0.04 2.34 2.29 3sakA5 GLU 40 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 3sakA5 PRO 41 HA -0.00 -0.03 0.37 -0.51 4.44 4.27 3sakA5 PRO 41 HB2 -0.00 0.07 -0.08 -0.04 2.28 2.23 3sakA5 PRO 41 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 3sakA5 PRO 41 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 3sakA5 PRO 41 HG3 0.00 0.00 0.05 -0.04 2.03 2.04 3sakA5 PRO 41 HD2 0.00 -0.01 -0.07 -0.04 3.68 3.57 3sakA5 PRO 41 HD3 0.00 0.06 0.13 -0.04 3.65 3.79 3sakA5 GLY 42 H -0.00 0.02 0.09 -0.55 8.43 7.99 3sakA5 GLY 42 HA2 -0.00 0.26 0.34 -0.51 4.01 4.10 3sakA5 GLY 42 HA3 -0.00 -0.03 0.22 -0.51 4.01 3.68