============================================================================= 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 15.828 8.078 7.121 -99.200 -91.000 PHE 10 1.000 15.023 -0.259 9.079 -99.200 -91.000 PHE 20 1.000 11.270 2.899 -7.662 -99.200 -91.000 PHE 23 1.000 5.122 -1.838 -3.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sakA14 LYS 1 HA 0.01 -0.08 0.12 -0.75 4.32 3.61 3sakA14 LYS 1 HB2 0.01 0.04 0.04 -0.04 1.87 1.91 3sakA14 LYS 1 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 3sakA14 LYS 1 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 3sakA14 LYS 1 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 3sakA14 LYS 1 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3sakA14 LYS 1 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3sakA14 LYS 1 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3sakA14 LYS 1 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 3sakA14 LYS 2 H 0.01 0.07 0.04 -0.55 8.42 7.98 3sakA14 LYS 2 HA 0.01 -0.04 0.28 -0.75 4.32 3.81 3sakA14 LYS 2 HB2 0.01 0.21 -0.17 -0.04 1.87 1.87 3sakA14 LYS 2 HB3 0.01 -0.15 0.20 -0.04 1.79 1.81 3sakA14 LYS 2 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 3sakA14 LYS 2 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.26 3sakA14 LYS 2 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 3sakA14 LYS 2 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 3sakA14 LYS 2 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3sakA14 LYS 2 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 3sakA14 LYS 3 H 0.01 0.02 0.15 -0.55 8.42 8.04 3sakA14 LYS 3 HA 0.01 -0.05 0.29 -0.75 4.32 3.82 3sakA14 LYS 3 HB2 0.02 0.21 -0.13 -0.04 1.87 1.94 3sakA14 LYS 3 HB3 0.03 -0.08 0.06 -0.04 1.79 1.75 3sakA14 LYS 3 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 3sakA14 LYS 3 HG3 0.02 0.11 -0.04 -0.04 1.46 1.50 3sakA14 LYS 3 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 3sakA14 LYS 3 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 3sakA14 LYS 3 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 3sakA14 LYS 3 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 3sakA14 PRO 4 HA 0.01 0.12 0.28 -0.51 4.44 4.35 3sakA14 PRO 4 HB2 0.01 -0.08 0.14 -0.04 2.28 2.30 3sakA14 PRO 4 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 3sakA14 PRO 4 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 3sakA14 PRO 4 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 3sakA14 PRO 4 HD2 0.01 0.12 0.10 -0.04 3.68 3.86 3sakA14 PRO 4 HD3 0.01 -0.02 -0.08 -0.04 3.65 3.52 3sakA14 LEU 5 H 0.01 0.06 0.02 -0.55 8.37 7.91 3sakA14 LEU 5 HA 0.01 0.07 0.58 -0.75 4.35 4.26 3sakA14 LEU 5 HB2 0.00 -0.04 0.11 -0.04 1.64 1.66 3sakA14 LEU 5 HB3 0.00 0.06 -0.08 -0.04 1.64 1.58 3sakA14 LEU 5 HG 0.00 -0.02 0.00 -0.04 1.64 1.59 3sakA14 LEU 5 HD13 0.01 0.02 0.00 -0.04 0.93 0.91 3sakA14 LEU 5 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 3sakA14 ASP 6 H 0.02 0.11 0.14 -0.55 8.40 8.13 3sakA14 ASP 6 HA 0.03 0.08 0.49 -0.75 4.63 4.48 3sakA14 ASP 6 HB2 0.08 -0.07 0.08 -0.04 2.71 2.76 3sakA14 ASP 6 HB3 0.19 0.04 -0.02 -0.04 2.70 2.87 3sakA14 GLY 7 H -0.07 0.11 0.11 -0.55 8.43 8.03 3sakA14 GLY 7 HA2 -0.10 0.01 0.42 -0.51 4.01 3.84 3sakA14 GLY 7 HA3 -0.21 0.03 0.29 -0.51 4.01 3.61 3sakA14 GLU 8 H -0.08 0.06 0.15 -0.55 8.60 8.18 3sakA14 GLU 8 HA -0.13 0.03 0.39 -0.75 4.29 3.83 3sakA14 GLU 8 HB2 0.18 -0.04 0.10 -0.04 2.09 2.29 3sakA14 GLU 8 HB3 -0.14 0.04 -0.02 -0.04 1.99 1.83 3sakA14 GLU 8 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 3sakA14 GLU 8 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 3sakA14 TYR 9 H -0.09 0.11 0.19 -0.55 8.29 7.94 3sakA14 TYR 9 HA -0.01 0.15 0.79 -0.75 4.56 4.73 3sakA14 TYR 9 HB2 -0.13 -0.04 0.10 -0.04 3.06 2.94 3sakA14 TYR 9 HB3 -0.05 -0.02 -0.02 -0.04 2.98 2.85 3sakA14 TYR 9 HD2 -0.03 -0.06 0.01 -0.04 7.15 7.03 3sakA14 TYR 9 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 3sakA14 PHE 10 H 0.23 0.24 0.14 -0.55 8.34 8.39 3sakA14 PHE 10 HA 0.07 0.11 0.84 -0.75 4.62 4.89 3sakA14 PHE 10 HB2 0.04 -0.01 0.01 -0.04 3.15 3.14 3sakA14 PHE 10 HB3 0.04 0.07 -0.01 -0.04 3.06 3.12 3sakA14 PHE 10 HD2 0.01 0.01 -0.14 -0.04 7.28 7.13 3sakA14 PHE 10 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 3sakA14 PHE 10 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 3sakA14 THR 11 H 0.16 0.11 0.13 -0.55 8.28 8.13 3sakA14 THR 11 HA 0.12 0.14 0.64 -0.75 4.39 4.54 3sakA14 THR 11 HB 0.07 -0.01 0.03 -0.04 4.32 4.36 3sakA14 THR 11 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 3sakA14 LEU 12 H 0.09 0.20 0.11 -0.55 8.37 8.23 3sakA14 LEU 12 HA 0.06 0.10 0.71 -0.75 4.35 4.47 3sakA14 LEU 12 HB2 0.09 0.10 -0.24 -0.04 1.64 1.55 3sakA14 LEU 12 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.66 3sakA14 LEU 12 HG 0.01 0.03 -0.41 -0.04 1.64 1.23 3sakA14 LEU 12 HD13 0.03 -0.02 0.04 -0.04 0.93 0.95 3sakA14 LEU 12 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 3sakA14 GLN 13 H 0.02 0.16 0.09 -0.55 8.47 8.20 3sakA14 GLN 13 HA 0.01 0.09 0.66 -0.75 4.36 4.37 3sakA14 GLN 13 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 3sakA14 GLN 13 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 3sakA14 GLN 13 HG2 -0.02 -0.02 -0.31 -0.04 2.40 2.01 3sakA14 GLN 13 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.33 3sakA14 GLN 13 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 3sakA14 GLN 13 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 3sakA14 ILE 14 H 0.00 0.19 0.14 -0.55 8.25 8.04 3sakA14 ILE 14 HA -0.14 0.14 0.87 -0.75 4.18 4.30 3sakA14 ILE 14 HB 0.08 -0.04 0.09 -0.04 1.89 1.98 3sakA14 ILE 14 HG12 -0.34 0.04 -0.18 -0.04 1.49 0.97 3sakA14 ILE 14 HG13 -0.02 0.02 -0.53 -0.04 1.21 0.63 3sakA14 ILE 14 HG23 -0.37 0.04 -0.21 -0.04 0.93 0.34 3sakA14 ILE 14 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 3sakA14 ARG 15 H -0.09 0.16 0.10 -0.55 8.46 8.07 3sakA14 ARG 15 HA -0.03 0.06 0.53 -0.75 4.34 4.14 3sakA14 ARG 15 HB2 -0.03 0.04 0.07 -0.04 1.90 1.93 3sakA14 ARG 15 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 3sakA14 ARG 15 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 3sakA14 ARG 15 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.68 3sakA14 ARG 15 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 3sakA14 ARG 15 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 3sakA14 GLY 16 H -0.02 0.11 0.11 -0.55 8.43 8.09 3sakA14 GLY 16 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 3sakA14 GLY 16 HA3 0.01 0.14 0.61 -0.51 4.01 4.26 3sakA14 ARG 17 H 0.02 0.18 0.17 -0.55 8.46 8.27 3sakA14 ARG 17 HA 0.06 0.14 0.44 -0.75 4.34 4.22 3sakA14 ARG 17 HB2 0.00 0.04 0.16 -0.04 1.90 2.06 3sakA14 ARG 17 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 3sakA14 ARG 17 HG2 0.08 -0.01 -0.14 -0.04 1.67 1.56 3sakA14 ARG 17 HG3 0.02 0.03 0.07 -0.04 1.67 1.76 3sakA14 ARG 17 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 3sakA14 ARG 17 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 3sakA14 GLU 18 H 0.05 0.07 -0.09 -0.55 8.60 8.09 3sakA14 GLU 18 HA 0.07 0.10 0.40 -0.75 4.29 4.11 3sakA14 GLU 18 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 3sakA14 GLU 18 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 3sakA14 GLU 18 HG2 0.04 -0.18 0.04 -0.04 2.34 2.20 3sakA14 GLU 18 HG3 0.06 0.10 -0.15 -0.04 2.34 2.30 3sakA14 ARG 19 H 0.07 0.06 -0.37 -0.55 8.46 7.67 3sakA14 ARG 19 HA 0.15 0.03 0.41 -0.75 4.34 4.17 3sakA14 ARG 19 HB2 0.03 -0.07 0.13 -0.04 1.90 1.95 3sakA14 ARG 19 HB3 -0.02 0.33 0.07 -0.04 1.80 2.14 3sakA14 ARG 19 HG2 -0.38 -0.05 -0.12 -0.04 1.67 1.08 3sakA14 ARG 19 HG3 0.20 -0.04 0.06 -0.04 1.67 1.85 3sakA14 ARG 19 HD2 -0.22 0.13 0.04 -0.04 3.22 3.13 3sakA14 ARG 19 HD3 -0.43 -0.02 0.01 -0.04 3.22 2.74 3sakA14 PHE 20 H 0.18 0.42 -0.29 -0.55 8.34 8.10 3sakA14 PHE 20 HA 0.01 0.01 0.38 -0.75 4.62 4.27 3sakA14 PHE 20 HB2 -0.02 0.07 0.09 -0.04 3.15 3.25 3sakA14 PHE 20 HB3 0.01 0.12 0.20 -0.04 3.06 3.35 3sakA14 PHE 20 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 3sakA14 PHE 20 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 3sakA14 PHE 20 HZ 0.02 0.02 -0.01 -0.04 7.32 7.32 3sakA14 GLU 21 H 0.20 0.46 -0.12 -0.55 8.60 8.59 3sakA14 GLU 21 HA -0.12 0.02 0.40 -0.75 4.29 3.84 3sakA14 GLU 21 HB2 0.07 0.10 0.16 -0.04 2.09 2.38 3sakA14 GLU 21 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 3sakA14 GLU 21 HG2 0.14 -0.01 0.04 -0.04 2.34 2.47 3sakA14 GLU 21 HG3 0.22 0.07 0.08 -0.04 2.34 2.67 3sakA14 MET 22 H 0.08 0.45 -0.27 -0.55 8.47 8.18 3sakA14 MET 22 HA 0.01 0.01 0.44 -0.75 4.52 4.22 3sakA14 MET 22 HB2 0.09 0.03 0.13 -0.04 2.15 2.36 3sakA14 MET 22 HB3 0.24 0.08 0.21 -0.04 2.03 2.52 3sakA14 MET 22 HG2 -0.05 -0.01 -0.14 -0.04 2.63 2.38 3sakA14 MET 22 HG3 -0.00 -0.02 0.05 -0.04 2.56 2.55 3sakA14 MET 22 HE3 0.05 0.01 -0.03 -0.04 2.10 2.08 3sakA14 PHE 23 H 0.35 0.85 0.05 -0.55 8.34 9.03 3sakA14 PHE 23 HA -0.06 -0.01 0.44 -0.75 4.62 4.24 3sakA14 PHE 23 HB2 -0.09 0.10 0.18 -0.04 3.15 3.30 3sakA14 PHE 23 HB3 -0.07 -0.02 -0.01 -0.04 3.06 2.91 3sakA14 PHE 23 HD2 -0.01 0.07 0.04 -0.04 7.28 7.34 3sakA14 PHE 23 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 3sakA14 PHE 23 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 3sakA14 ARG 24 H -0.22 0.88 -0.09 -0.55 8.46 8.48 3sakA14 ARG 24 HA -0.18 -0.02 0.42 -0.75 4.34 3.80 3sakA14 ARG 24 HB2 -1.01 0.01 0.10 -0.04 1.90 0.95 3sakA14 ARG 24 HB3 -0.34 0.06 0.17 -0.04 1.80 1.65 3sakA14 ARG 24 HG2 -0.11 -0.01 -0.18 -0.04 1.67 1.33 3sakA14 ARG 24 HG3 -0.16 -0.03 0.06 -0.04 1.67 1.49 3sakA14 ARG 24 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3sakA14 ARG 24 HD3 -0.16 -0.01 -0.02 -0.04 3.22 2.99 3sakA14 GLU 25 H -0.09 0.70 -0.19 -0.55 8.60 8.47 3sakA14 GLU 25 HA -0.05 -0.03 0.42 -0.75 4.29 3.89 3sakA14 GLU 25 HB2 -0.04 0.03 0.16 -0.04 2.09 2.20 3sakA14 GLU 25 HB3 -0.05 0.12 0.24 -0.04 1.99 2.26 3sakA14 GLU 25 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 3sakA14 GLU 25 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 3sakA14 LEU 26 H -0.09 0.62 -0.05 -0.55 8.37 8.31 3sakA14 LEU 26 HA -0.07 -0.01 0.43 -0.75 4.35 3.94 3sakA14 LEU 26 HB2 -0.19 0.09 0.20 -0.04 1.64 1.70 3sakA14 LEU 26 HB3 -0.15 -0.05 0.05 -0.04 1.64 1.46 3sakA14 LEU 26 HG -0.14 0.19 0.13 -0.04 1.64 1.78 3sakA14 LEU 26 HD13 -0.35 -0.03 -0.03 -0.04 0.93 0.48 3sakA14 LEU 26 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 3sakA14 ASN 27 H -0.07 0.80 -0.09 -0.55 8.53 8.62 3sakA14 ASN 27 HA -0.02 -0.02 0.43 -0.75 4.76 4.39 3sakA14 ASN 27 HB2 0.00 0.01 0.11 -0.04 2.88 2.96 3sakA14 ASN 27 HB3 -0.03 0.07 0.22 -0.04 2.79 3.00 3sakA14 ASN 27 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 3sakA14 ASN 27 HD22 0.06 -0.00 0.00 -0.04 7.74 7.76 3sakA14 GLU 28 H -0.04 0.93 0.01 -0.55 8.60 8.96 3sakA14 GLU 28 HA -0.00 -0.03 0.44 -0.75 4.29 3.95 3sakA14 GLU 28 HB2 -0.03 0.10 0.20 -0.04 2.09 2.32 3sakA14 GLU 28 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 3sakA14 GLU 28 HG2 -0.03 0.11 0.11 -0.04 2.34 2.49 3sakA14 GLU 28 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.20 3sakA14 ALA 29 H -0.03 0.76 -0.15 -0.55 8.40 8.44 3sakA14 ALA 29 HA -0.02 -0.03 0.43 -0.75 4.34 3.97 3sakA14 ALA 29 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 3sakA14 LEU 30 H -0.02 0.60 -0.11 -0.55 8.37 8.29 3sakA14 LEU 30 HA -0.02 -0.02 0.44 -0.75 4.35 4.01 3sakA14 LEU 30 HB2 -0.01 0.16 0.19 -0.04 1.64 1.94 3sakA14 LEU 30 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 3sakA14 LEU 30 HG -0.03 0.16 0.12 -0.04 1.64 1.84 3sakA14 LEU 30 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 3sakA14 LEU 30 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 3sakA14 GLU 31 H -0.00 0.52 -0.18 -0.55 8.60 8.39 3sakA14 GLU 31 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 3sakA14 GLU 31 HB2 0.01 0.13 0.23 -0.04 2.09 2.42 3sakA14 GLU 31 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 3sakA14 GLU 31 HG2 0.03 -0.05 0.04 -0.04 2.34 2.33 3sakA14 GLU 31 HG3 0.02 0.22 0.10 -0.04 2.34 2.63 3sakA14 LEU 32 H -0.00 0.68 -0.13 -0.55 8.37 8.36 3sakA14 LEU 32 HA 0.00 -0.02 0.43 -0.75 4.35 4.01 3sakA14 LEU 32 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 3sakA14 LEU 32 HB3 -0.01 0.14 0.23 -0.04 1.64 1.96 3sakA14 LEU 32 HG -0.00 -0.00 -0.20 -0.04 1.64 1.39 3sakA14 LEU 32 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3sakA14 LEU 32 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83 3sakA14 LYS 33 H -0.01 0.59 -0.05 -0.55 8.42 8.41 3sakA14 LYS 33 HA -0.00 -0.00 0.40 -0.75 4.32 3.96 3sakA14 LYS 33 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 3sakA14 LYS 33 HB3 -0.01 0.08 0.15 -0.04 1.79 1.96 3sakA14 LYS 33 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 3sakA14 LYS 33 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 3sakA14 LYS 33 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3sakA14 LYS 33 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3sakA14 LYS 33 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3sakA14 LYS 33 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3sakA14 ASP 34 H -0.00 0.70 -0.13 -0.55 8.40 8.43 3sakA14 ASP 34 HA -0.00 -0.01 0.40 -0.75 4.63 4.27 3sakA14 ASP 34 HB2 0.01 0.11 0.20 -0.04 2.71 2.98 3sakA14 ASP 34 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 3sakA14 ALA 35 H 0.01 0.62 -0.19 -0.55 8.40 8.30 3sakA14 ALA 35 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 3sakA14 ALA 35 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 3sakA14 GLN 36 H 0.00 0.51 -0.09 -0.55 8.47 8.35 3sakA14 GLN 36 HA 0.00 0.03 0.59 -0.75 4.36 4.22 3sakA14 GLN 36 HB2 -0.00 0.08 0.11 -0.04 2.15 2.29 3sakA14 GLN 36 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 3sakA14 GLN 36 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 3sakA14 GLN 36 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 3sakA14 GLN 36 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3sakA14 GLN 36 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 3sakA14 ALA 37 H 0.00 0.26 -0.56 -0.55 8.40 7.56 3sakA14 ALA 37 HA -0.00 0.02 0.42 -0.75 4.34 4.02 3sakA14 ALA 37 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3sakA14 GLY 38 H 0.00 0.26 -0.39 -0.55 8.43 7.76 3sakA14 GLY 38 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 3sakA14 GLY 38 HA3 0.00 -0.02 0.28 -0.51 4.01 3.76 3sakA14 LYS 39 H 0.00 0.15 -0.30 -0.55 8.42 7.71 3sakA14 LYS 39 HA 0.00 -0.00 0.64 -0.75 4.32 4.20 3sakA14 LYS 39 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 3sakA14 LYS 39 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 3sakA14 LYS 39 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 3sakA14 LYS 39 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.35 3sakA14 LYS 39 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 3sakA14 LYS 39 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 3sakA14 LYS 39 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3sakA14 LYS 39 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 3sakA14 GLU 40 H -0.00 -0.01 0.14 -0.55 8.60 8.19 3sakA14 GLU 40 HA -0.00 0.09 0.36 -0.75 4.29 3.98 3sakA14 GLU 40 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.07 3sakA14 GLU 40 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 3sakA14 GLU 40 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 3sakA14 GLU 40 HG3 -0.00 0.04 0.07 -0.04 2.34 2.42 3sakA14 PRO 41 HA -0.00 0.09 0.37 -0.51 4.44 4.39 3sakA14 PRO 41 HB2 -0.00 -0.05 -0.04 -0.04 2.28 2.15 3sakA14 PRO 41 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 3sakA14 PRO 41 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 3sakA14 PRO 41 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 3sakA14 PRO 41 HD2 -0.00 0.03 0.23 -0.04 3.68 3.89 3sakA14 PRO 41 HD3 -0.00 0.24 0.21 -0.04 3.65 4.06 3sakA14 GLY 42 H -0.00 0.12 0.08 -0.55 8.43 8.08 3sakA14 GLY 42 HA2 -0.00 0.13 0.20 -0.51 4.01 3.82 3sakA14 GLY 42 HA3 -0.00 -0.01 0.20 -0.51 4.01 3.70