============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 6 1.000 20.866 2.442 -2.772 -99.200 -91.000 TYR 10 0.840 23.333 -10.190 -7.090 -99.200 -91.000 TYR 12 0.840 31.611 -8.879 -1.329 -99.200 -91.000 PHE 22 1.000 26.189 -7.206 1.089 -99.200 -91.000 TRP 38 1.040 33.854 -1.739 -4.662 -99.200 -91.000 TRP6 38 1.020 33.868 -3.596 -3.147 -99.200 -91.000 TYR 40 0.840 30.785 4.220 5.082 -99.200 -91.000 TYR 56 0.840 28.076 -9.359 -5.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arkA13 THR 1 HA 0.01 -0.07 0.16 -0.75 4.39 3.73 1arkA13 THR 1 HB 0.01 0.00 0.16 -0.04 4.32 4.45 1arkA13 THR 1 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.17 1arkA13 ALA 2 H 0.01 0.11 -0.05 -0.55 8.40 7.92 1arkA13 ALA 2 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1arkA13 ALA 2 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1arkA13 GLY 3 H 0.01 0.20 -0.03 -0.55 8.43 8.07 1arkA13 GLY 3 HA2 0.03 0.14 0.81 -0.51 4.01 4.48 1arkA13 GLY 3 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1arkA13 LYS 4 H 0.05 0.15 -0.04 -0.55 8.42 8.03 1arkA13 LYS 4 HA -0.05 0.10 0.51 -0.75 4.32 4.14 1arkA13 LYS 4 HB2 0.10 -0.06 0.11 -0.04 1.87 1.98 1arkA13 LYS 4 HB3 -0.08 0.13 -0.01 -0.04 1.79 1.78 1arkA13 LYS 4 HG2 -0.06 0.06 0.05 -0.04 1.46 1.47 1arkA13 LYS 4 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.33 1arkA13 LYS 4 HD2 0.10 0.00 -0.00 -0.04 1.69 1.75 1arkA13 LYS 4 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1arkA13 LYS 4 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 1arkA13 LYS 4 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1arkA13 ILE 5 H 0.10 -0.08 -0.13 -0.55 8.25 7.59 1arkA13 ILE 5 HA 0.14 -0.12 0.29 -0.75 4.18 3.74 1arkA13 ILE 5 HB -0.05 0.25 -0.03 -0.04 1.89 2.02 1arkA13 ILE 5 HG12 0.00 0.11 -0.86 -0.04 1.49 0.71 1arkA13 ILE 5 HG13 -0.00 0.03 -0.16 -0.04 1.21 1.04 1arkA13 ILE 5 HG23 0.01 -0.00 0.01 -0.04 0.93 0.90 1arkA13 ILE 5 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.80 1arkA13 PHE 6 H 0.16 0.10 0.08 -0.55 8.34 8.13 1arkA13 PHE 6 HA -0.05 0.14 0.85 -0.75 4.62 4.81 1arkA13 PHE 6 HB2 -0.07 0.32 0.04 -0.04 3.15 3.40 1arkA13 PHE 6 HB3 -0.09 -0.07 0.10 -0.04 3.06 2.97 1arkA13 PHE 6 HD2 -0.04 -0.16 -0.53 -0.04 7.28 6.51 1arkA13 PHE 6 HE2 -0.02 -0.05 -0.15 -0.04 7.38 7.12 1arkA13 PHE 6 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 1arkA13 ARG 7 H 0.10 0.41 0.32 -0.55 8.46 8.75 1arkA13 ARG 7 HA -0.04 0.11 0.82 -0.75 4.34 4.47 1arkA13 ARG 7 HB2 -0.05 0.02 -0.30 -0.04 1.90 1.52 1arkA13 ARG 7 HB3 -0.06 0.02 -0.09 -0.04 1.80 1.64 1arkA13 ARG 7 HG2 -0.06 0.03 0.02 -0.04 1.67 1.62 1arkA13 ARG 7 HG3 -0.04 0.14 0.14 -0.04 1.67 1.86 1arkA13 ARG 7 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1arkA13 ARG 7 HD3 -0.06 -0.03 -0.09 -0.04 3.22 3.00 1arkA13 ALA 8 H -0.08 0.45 0.19 -0.55 8.40 8.42 1arkA13 ALA 8 HA -0.13 0.07 0.91 -0.75 4.34 4.43 1arkA13 ALA 8 HB3 -0.14 0.01 0.04 -0.04 1.41 1.28 1arkA13 MET 9 H -0.12 0.17 0.07 -0.55 8.47 8.04 1arkA13 MET 9 HA -0.26 0.17 0.82 -0.75 4.52 4.49 1arkA13 MET 9 HB2 -0.49 0.13 0.02 -0.04 2.15 1.76 1arkA13 MET 9 HB3 -1.11 0.01 0.01 -0.04 2.03 0.90 1arkA13 MET 9 HG2 -0.24 0.00 -0.01 -0.04 2.63 2.35 1arkA13 MET 9 HG3 -0.18 -0.02 -0.25 -0.04 2.56 2.06 1arkA13 MET 9 HE3 -0.17 -0.01 -0.00 -0.04 2.10 1.88 1arkA13 TYR 10 H 0.05 0.00 -0.01 -0.55 8.29 7.78 1arkA13 TYR 10 HA -0.02 0.23 0.83 -0.75 4.56 4.86 1arkA13 TYR 10 HB2 -0.12 -0.07 -0.10 -0.04 3.06 2.73 1arkA13 TYR 10 HB3 -0.25 0.02 0.02 -0.04 2.98 2.72 1arkA13 TYR 10 HD2 -0.22 -0.09 -0.04 -0.04 7.15 6.75 1arkA13 TYR 10 HE2 -0.14 0.15 0.03 -0.04 6.85 6.85 1arkA13 ASP 11 H 0.21 0.19 0.08 -0.55 8.40 8.34 1arkA13 ASP 11 HA 0.15 0.15 0.80 -0.75 4.63 4.96 1arkA13 ASP 11 HB2 0.10 0.01 0.22 -0.04 2.71 3.00 1arkA13 ASP 11 HB3 0.05 0.05 0.07 -0.04 2.70 2.84 1arkA13 TYR 12 H -0.14 0.39 0.22 -0.55 8.29 8.20 1arkA13 TYR 12 HA -0.05 0.18 0.83 -0.75 4.56 4.77 1arkA13 TYR 12 HB2 -0.02 -0.02 -0.09 -0.04 3.06 2.89 1arkA13 TYR 12 HB3 -1.06 -0.04 0.06 -0.04 2.98 1.89 1arkA13 TYR 12 HD2 -0.21 0.05 -0.03 -0.04 7.15 6.92 1arkA13 TYR 12 HE2 0.04 0.01 -0.04 -0.04 6.85 6.81 1arkA13 MET 13 H -1.28 0.18 0.08 -0.55 8.47 6.91 1arkA13 MET 13 HA -0.32 0.07 0.83 -0.75 4.52 4.35 1arkA13 MET 13 HB2 -0.26 -0.04 -0.09 -0.04 2.15 1.72 1arkA13 MET 13 HB3 -0.23 0.06 -0.06 -0.04 2.03 1.76 1arkA13 MET 13 HG2 -0.15 0.09 -0.03 -0.04 2.63 2.50 1arkA13 MET 13 HG3 -0.11 -0.01 -0.12 -0.04 2.56 2.27 1arkA13 MET 13 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.96 1arkA13 ALA 14 H -0.19 0.11 -0.09 -0.55 8.40 7.68 1arkA13 ALA 14 HA -0.02 -0.12 0.30 -0.75 4.34 3.75 1arkA13 ALA 14 HB3 0.02 -0.00 -0.30 -0.04 1.41 1.09 1arkA13 ALA 15 H -0.02 0.02 0.24 -0.55 8.40 8.09 1arkA13 ALA 15 HA -0.07 0.13 0.52 -0.75 4.34 4.17 1arkA13 ALA 15 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1arkA13 ASP 16 H -0.00 -0.08 -0.07 -0.55 8.40 7.70 1arkA13 ASP 16 HA -0.02 0.30 0.80 -0.75 4.63 4.96 1arkA13 ASP 16 HB2 -0.03 -0.01 -0.06 -0.04 2.71 2.57 1arkA13 ASP 16 HB3 -0.03 -0.18 0.14 -0.04 2.70 2.60 1arkA13 ALA 17 H -0.01 0.16 0.12 -0.55 8.40 8.12 1arkA13 ALA 17 HA 0.02 0.27 0.72 -0.75 4.34 4.59 1arkA13 ALA 17 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1arkA13 ASP 18 H -0.01 -0.06 -0.29 -0.55 8.40 7.50 1arkA13 ASP 18 HA 0.00 0.16 0.62 -0.75 4.63 4.65 1arkA13 ASP 18 HB2 -0.07 -0.07 0.08 -0.04 2.71 2.61 1arkA13 ASP 18 HB3 -0.12 -0.01 -0.02 -0.04 2.70 2.52 1arkA13 GLU 19 H 0.07 -0.01 -0.09 -0.55 8.60 8.03 1arkA13 GLU 19 HA 0.19 0.06 0.96 -0.75 4.29 4.75 1arkA13 GLU 19 HB2 0.45 0.12 0.17 -0.04 2.09 2.78 1arkA13 GLU 19 HB3 0.39 -0.08 -0.17 -0.04 1.99 2.08 1arkA13 GLU 19 HG2 0.17 -0.01 -0.04 -0.04 2.34 2.42 1arkA13 GLU 19 HG3 0.51 0.05 -0.04 -0.04 2.34 2.82 1arkA13 VAL 20 H 0.24 0.30 0.07 -0.55 8.24 8.29 1arkA13 VAL 20 HA 0.08 0.27 0.78 -0.75 4.13 4.50 1arkA13 VAL 20 HB 0.11 -0.10 0.06 -0.04 2.12 2.15 1arkA13 VAL 20 HG13 0.07 0.03 -0.44 -0.04 0.97 0.59 1arkA13 VAL 20 HG23 0.22 -0.00 -0.21 -0.04 0.95 0.92 1arkA13 SER 21 H 0.07 0.21 0.11 -0.55 8.46 8.31 1arkA13 SER 21 HA -0.19 0.12 0.83 -0.75 4.49 4.51 1arkA13 SER 21 HB2 -0.03 0.03 0.13 -0.04 3.95 4.03 1arkA13 SER 21 HB3 -0.13 0.11 0.16 -0.04 3.93 4.02 1arkA13 PHE 22 H -0.79 0.25 0.14 -0.55 8.34 7.39 1arkA13 PHE 22 HA 0.05 0.13 0.91 -0.75 4.62 4.95 1arkA13 PHE 22 HB2 0.05 0.04 0.03 -0.04 3.15 3.22 1arkA13 PHE 22 HB3 0.05 -0.04 -0.18 -0.04 3.06 2.86 1arkA13 PHE 22 HD2 0.10 0.10 -0.32 -0.04 7.28 7.11 1arkA13 PHE 22 HE2 0.14 0.04 -0.04 -0.04 7.38 7.48 1arkA13 PHE 22 HZ 0.05 -0.03 0.01 -0.04 7.32 7.30 1arkA13 LYS 23 H 0.20 0.06 0.14 -0.55 8.42 8.27 1arkA13 LYS 23 HA 0.11 0.15 0.75 -0.75 4.32 4.58 1arkA13 LYS 23 HB2 0.08 -0.02 0.02 -0.04 1.87 1.92 1arkA13 LYS 23 HB3 0.06 0.02 0.11 -0.04 1.79 1.94 1arkA13 LYS 23 HG2 0.03 0.06 -0.06 -0.04 1.46 1.45 1arkA13 LYS 23 HG3 0.06 -0.11 -0.12 -0.04 1.46 1.25 1arkA13 LYS 23 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1arkA13 LYS 23 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1arkA13 LYS 23 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1arkA13 LYS 23 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1arkA13 ASP 24 H 0.09 0.11 0.03 -0.55 8.40 8.08 1arkA13 ASP 24 HA 0.08 0.09 0.22 -0.75 4.63 4.27 1arkA13 ASP 24 HB2 0.05 -0.05 -0.22 -0.04 2.71 2.45 1arkA13 ASP 24 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 1arkA13 GLY 25 H 0.01 0.38 0.23 -0.55 8.43 8.50 1arkA13 GLY 25 HA2 -0.02 0.03 0.40 -0.51 4.01 3.91 1arkA13 GLY 25 HA3 0.01 0.17 0.86 -0.51 4.01 4.54 1arkA13 ASP 26 H 0.06 0.19 -0.30 -0.55 8.40 7.80 1arkA13 ASP 26 HA 0.02 0.03 0.36 -0.75 4.63 4.30 1arkA13 ASP 26 HB2 0.12 0.18 0.12 -0.04 2.71 3.08 1arkA13 ASP 26 HB3 0.06 -0.05 0.05 -0.04 2.70 2.72 1arkA13 ALA 27 H -0.00 0.08 0.24 -0.55 8.40 8.17 1arkA13 ALA 27 HA -0.04 0.21 0.99 -0.75 4.34 4.74 1arkA13 ALA 27 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1arkA13 ILE 28 H -0.02 0.35 -0.01 -0.55 8.25 8.01 1arkA13 ILE 28 HA -0.03 0.15 0.85 -0.75 4.18 4.40 1arkA13 ILE 28 HB -0.14 0.04 -0.08 -0.04 1.89 1.67 1arkA13 ILE 28 HG12 -0.04 -0.03 -0.22 -0.04 1.49 1.15 1arkA13 ILE 28 HG13 -0.13 -0.11 -0.84 -0.04 1.21 0.08 1arkA13 ILE 28 HG23 -0.10 -0.00 -0.32 -0.04 0.93 0.47 1arkA13 ILE 28 HD13 -0.18 0.00 -0.23 -0.04 0.88 0.42 1arkA13 ILE 29 H -0.02 0.17 0.15 -0.55 8.25 8.00 1arkA13 ILE 29 HA 0.09 0.00 0.38 -0.75 4.18 3.89 1arkA13 ILE 29 HB 0.03 -0.05 0.18 -0.04 1.89 2.01 1arkA13 ILE 29 HG12 -0.02 0.12 0.12 -0.04 1.49 1.66 1arkA13 ILE 29 HG13 -0.05 -0.16 -0.08 -0.04 1.21 0.88 1arkA13 ILE 29 HG23 0.01 0.03 0.09 -0.04 0.93 1.01 1arkA13 ILE 29 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1arkA13 ASN 30 H 0.03 0.12 -0.01 -0.55 8.53 8.12 1arkA13 ASN 30 HA -0.14 0.37 0.65 -0.75 4.76 4.89 1arkA13 ASN 30 HB2 -0.63 0.15 -0.34 -0.04 2.88 2.02 1arkA13 ASN 30 HB3 -0.07 -0.07 -0.03 -0.04 2.79 2.57 1arkA13 ASN 30 HD21 -1.33 0.02 -0.11 -0.04 7.03 5.56 1arkA13 ASN 30 HD22 -0.42 -0.09 -0.09 -0.04 7.74 7.10 1arkA13 VAL 31 H 0.02 0.10 0.00 -0.55 8.24 7.81 1arkA13 VAL 31 HA 0.05 0.05 0.38 -0.75 4.13 3.86 1arkA13 VAL 31 HB 0.21 -0.10 0.09 -0.04 2.12 2.28 1arkA13 VAL 31 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 1arkA13 VAL 31 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.99 1arkA13 GLN 32 H 0.11 0.06 -0.03 -0.55 8.47 8.06 1arkA13 GLN 32 HA 0.03 0.25 0.88 -0.75 4.36 4.76 1arkA13 GLN 32 HB2 0.05 -0.08 0.03 -0.04 2.15 2.11 1arkA13 GLN 32 HB3 0.03 0.01 -0.09 -0.04 2.02 1.92 1arkA13 GLN 32 HG2 0.02 0.05 0.03 -0.04 2.40 2.45 1arkA13 GLN 32 HG3 0.02 0.01 -0.18 -0.04 2.39 2.20 1arkA13 GLN 32 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1arkA13 GLN 32 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 1arkA13 ALA 33 H 0.01 0.26 0.07 -0.55 8.40 8.20 1arkA13 ALA 33 HA -0.01 0.08 0.90 -0.75 4.34 4.55 1arkA13 ALA 33 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 1arkA13 ILE 34 H 0.04 0.34 0.10 -0.55 8.25 8.17 1arkA13 ILE 34 HA 0.03 0.17 0.63 -0.75 4.18 4.25 1arkA13 ILE 34 HB 0.06 0.19 -0.06 -0.04 1.89 2.04 1arkA13 ILE 34 HG12 0.03 -0.09 -0.15 -0.04 1.49 1.25 1arkA13 ILE 34 HG13 0.03 0.05 -0.05 -0.04 1.21 1.20 1arkA13 ILE 34 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 1arkA13 ILE 34 HD13 0.02 0.01 -0.09 -0.04 0.88 0.77 1arkA13 ASP 35 H 0.02 0.05 -0.25 -0.55 8.40 7.67 1arkA13 ASP 35 HA 0.02 0.03 0.30 -0.75 4.63 4.22 1arkA13 ASP 35 HB2 0.03 0.03 -0.65 -0.04 2.71 2.08 1arkA13 ASP 35 HB3 0.03 0.00 0.22 -0.04 2.70 2.91 1arkA13 GLU 36 H 0.04 0.69 0.29 -0.55 8.60 9.08 1arkA13 GLU 36 HA 0.05 0.08 0.56 -0.75 4.29 4.23 1arkA13 GLU 36 HB2 0.03 0.06 0.20 -0.04 2.09 2.34 1arkA13 GLU 36 HB3 0.04 0.00 0.25 -0.04 1.99 2.24 1arkA13 GLU 36 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1arkA13 GLU 36 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1arkA13 GLY 37 H 0.11 0.25 -0.83 -0.55 8.43 7.41 1arkA13 GLY 37 HA2 0.21 0.04 0.32 -0.51 4.01 4.07 1arkA13 GLY 37 HA3 0.11 0.06 0.31 -0.51 4.01 3.98 1arkA13 TRP 38 H 0.30 0.07 0.09 -0.55 7.97 7.89 1arkA13 TRP 38 HA -0.02 -0.22 0.53 -0.75 4.62 4.16 1arkA13 TRP 38 HB2 0.00 0.20 -0.43 -0.04 3.23 2.96 1arkA13 TRP 38 HB3 0.01 0.06 0.19 -0.04 3.23 3.45 1arkA13 TRP 38 HD1 -0.02 -0.07 -0.06 -0.04 7.22 7.02 1arkA13 TRP 38 HE1 -0.05 0.05 -0.02 -0.04 10.20 10.14 1arkA13 TRP 38 HE3 0.01 0.06 -0.43 -0.04 7.59 7.19 1arkA13 TRP 38 HZ2 -0.08 0.04 -0.03 -0.04 7.44 7.32 1arkA13 TRP 38 HZ3 0.08 0.03 -0.20 -0.04 7.13 6.99 1arkA13 TRP 38 HH2 0.05 0.01 -0.06 -0.04 7.19 7.15 1arkA13 MET 39 H 0.18 0.46 0.35 -0.55 8.47 8.92 1arkA13 MET 39 HA 0.08 0.14 0.88 -0.75 4.52 4.87 1arkA13 MET 39 HB2 -0.11 0.15 0.16 -0.04 2.15 2.30 1arkA13 MET 39 HB3 -0.07 -0.06 -0.16 -0.04 2.03 1.70 1arkA13 MET 39 HG2 -0.12 -0.06 -0.28 -0.04 2.63 2.13 1arkA13 MET 39 HG3 -0.03 -0.11 -0.17 -0.04 2.56 2.21 1arkA13 MET 39 HE3 -0.18 0.00 -0.30 -0.04 2.10 1.58 1arkA13 TYR 40 H 0.10 0.45 0.29 -0.55 8.29 8.58 1arkA13 TYR 40 HA 0.04 0.30 0.99 -0.75 4.56 5.14 1arkA13 TYR 40 HB2 0.02 0.02 -0.08 -0.04 3.06 2.98 1arkA13 TYR 40 HB3 -0.00 -0.11 0.08 -0.04 2.98 2.91 1arkA13 TYR 40 HD2 0.03 -0.05 -0.21 -0.04 7.15 6.87 1arkA13 TYR 40 HE2 0.02 0.01 -0.11 -0.04 6.85 6.73 1arkA13 GLY 41 H -1.00 0.41 0.28 -0.55 8.43 7.58 1arkA13 GLY 41 HA2 -0.20 -0.11 0.25 -0.51 4.01 3.44 1arkA13 GLY 41 HA3 -0.19 0.22 0.20 -0.51 4.01 3.73 1arkA13 THR 42 H -0.11 0.10 0.04 -0.55 8.28 7.76 1arkA13 THR 42 HA -0.12 0.29 0.91 -0.75 4.39 4.72 1arkA13 THR 42 HB -0.04 -0.07 0.06 -0.04 4.32 4.23 1arkA13 THR 42 HG23 -0.02 0.03 -0.37 -0.04 1.22 0.83 1arkA13 VAL 43 H -0.02 0.74 0.22 -0.55 8.24 8.63 1arkA13 VAL 43 HA 0.00 0.08 0.49 -0.75 4.13 3.95 1arkA13 VAL 43 HB 0.03 -0.21 0.31 -0.04 2.12 2.21 1arkA13 VAL 43 HG13 0.07 -0.04 0.07 -0.04 0.97 1.03 1arkA13 VAL 43 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 1arkA13 GLN 44 H -0.00 0.43 0.41 -0.55 8.47 8.76 1arkA13 GLN 44 HA 0.00 0.10 0.40 -0.75 4.36 4.11 1arkA13 GLN 44 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 1arkA13 GLN 44 HB3 -0.00 0.02 0.20 -0.04 2.02 2.21 1arkA13 GLN 44 HG2 -0.00 0.09 0.24 -0.04 2.40 2.69 1arkA13 GLN 44 HG3 0.01 -0.28 0.23 -0.04 2.39 2.31 1arkA13 GLN 44 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 1arkA13 GLN 44 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 1arkA13 ARG 45 H 0.03 -0.05 -0.23 -0.55 8.46 7.65 1arkA13 ARG 45 HA 0.02 0.13 0.44 -0.75 4.34 4.17 1arkA13 ARG 45 HB2 0.05 -0.09 0.18 -0.04 1.90 2.00 1arkA13 ARG 45 HB3 0.04 -0.01 0.13 -0.04 1.80 1.93 1arkA13 ARG 45 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 1arkA13 ARG 45 HG3 0.03 0.09 0.04 -0.04 1.67 1.78 1arkA13 ARG 45 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 1arkA13 ARG 45 HD3 0.03 -0.05 0.04 -0.04 3.22 3.21 1arkA13 THR 46 H 0.03 -0.04 0.03 -0.55 8.28 7.76 1arkA13 THR 46 HA 0.02 0.17 0.59 -0.75 4.39 4.42 1arkA13 THR 46 HB 0.02 0.06 0.02 -0.04 4.32 4.38 1arkA13 THR 46 HG23 0.03 0.00 -0.00 -0.04 1.22 1.20 1arkA13 GLY 47 H 0.02 0.06 -0.08 -0.55 8.43 7.88 1arkA13 GLY 47 HA2 0.01 0.11 0.22 -0.51 4.01 3.84 1arkA13 GLY 47 HA3 0.01 0.15 0.64 -0.51 4.01 4.30 1arkA13 ARG 48 H 0.02 -0.06 0.11 -0.55 8.46 7.98 1arkA13 ARG 48 HA 0.02 0.23 0.83 -0.75 4.34 4.66 1arkA13 ARG 48 HB2 0.03 -0.14 0.09 -0.04 1.90 1.85 1arkA13 ARG 48 HB3 0.03 0.10 -0.02 -0.04 1.80 1.87 1arkA13 ARG 48 HG2 0.02 0.11 -0.46 -0.04 1.67 1.31 1arkA13 ARG 48 HG3 0.03 -0.05 -0.10 -0.04 1.67 1.51 1arkA13 ARG 48 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1arkA13 ARG 48 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 1arkA13 THR 49 H 0.02 0.20 0.18 -0.55 8.28 8.14 1arkA13 THR 49 HA -0.16 0.24 1.06 -0.75 4.39 4.77 1arkA13 THR 49 HB -0.03 0.01 0.03 -0.04 4.32 4.29 1arkA13 THR 49 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1arkA13 GLY 50 H -0.40 0.45 0.34 -0.55 8.43 8.28 1arkA13 GLY 50 HA2 0.28 0.10 0.39 -0.51 4.01 4.27 1arkA13 GLY 50 HA3 0.10 0.04 0.24 -0.51 4.01 3.88 1arkA13 MET 51 H 0.22 0.53 0.38 -0.55 8.47 9.05 1arkA13 MET 51 HA 0.31 0.24 0.79 -0.75 4.52 5.10 1arkA13 MET 51 HB2 0.19 0.11 0.08 -0.04 2.15 2.48 1arkA13 MET 51 HB3 0.36 -0.04 0.03 -0.04 2.03 2.35 1arkA13 MET 51 HG2 0.28 -0.08 0.02 -0.04 2.63 2.81 1arkA13 MET 51 HG3 0.08 -0.01 0.02 -0.04 2.56 2.61 1arkA13 MET 51 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 1arkA13 LEU 52 H 0.26 0.76 0.44 -0.55 8.37 9.28 1arkA13 LEU 52 HA 0.28 0.15 0.85 -0.75 4.35 4.88 1arkA13 LEU 52 HB2 -0.05 -0.04 -0.17 -0.04 1.64 1.35 1arkA13 LEU 52 HB3 0.05 0.00 -0.03 -0.04 1.64 1.63 1arkA13 LEU 52 HG 0.02 0.08 -0.34 -0.04 1.64 1.35 1arkA13 LEU 52 HD13 -0.12 -0.01 -0.30 -0.04 0.93 0.46 1arkA13 LEU 52 HD23 0.19 0.01 -0.45 -0.04 0.89 0.60 1arkA13 PRO 53 HA -2.15 0.08 0.55 -0.51 4.44 2.41 1arkA13 PRO 53 HB2 -0.83 -0.04 0.06 -0.04 2.28 1.43 1arkA13 PRO 53 HB3 -1.59 0.10 0.09 -0.04 2.02 0.58 1arkA13 PRO 53 HG2 -0.06 -0.06 0.16 -0.04 2.03 2.03 1arkA13 PRO 53 HG3 -1.00 0.09 0.06 -0.04 2.03 1.15 1arkA13 PRO 53 HD2 0.19 0.12 0.16 -0.04 3.68 4.11 1arkA13 PRO 53 HD3 -0.10 0.19 0.16 -0.04 3.65 3.85 1arkA13 ALA 54 H -0.78 0.16 0.30 -0.55 8.40 7.53 1arkA13 ALA 54 HA -0.16 0.13 0.38 -0.75 4.34 3.93 1arkA13 ALA 54 HB3 -0.12 -0.00 0.11 -0.04 1.41 1.36 1arkA13 ASN 55 H -0.37 -0.06 -0.27 -0.55 8.53 7.29 1arkA13 ASN 55 HA -0.02 0.20 0.55 -0.75 4.76 4.74 1arkA13 ASN 55 HB2 -0.20 -0.12 0.06 -0.04 2.88 2.57 1arkA13 ASN 55 HB3 0.01 0.05 0.04 -0.04 2.79 2.84 1arkA13 ASN 55 HD21 -0.00 0.07 0.08 -0.04 7.03 7.13 1arkA13 ASN 55 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 1arkA13 TYR 56 H -0.00 0.13 -0.54 -0.55 8.29 7.33 1arkA13 TYR 56 HA 0.04 0.19 0.83 -0.75 4.56 4.87 1arkA13 TYR 56 HB2 -0.16 -0.04 0.12 -0.04 3.06 2.94 1arkA13 TYR 56 HB3 0.22 -0.05 0.01 -0.04 2.98 3.12 1arkA13 TYR 56 HD2 -0.03 0.00 -0.48 -0.04 7.15 6.60 1arkA13 TYR 56 HE2 -0.06 0.04 -0.12 -0.04 6.85 6.67 1arkA13 VAL 57 H 0.11 0.16 0.14 -0.55 8.24 8.09 1arkA13 VAL 57 HA 0.01 -0.09 0.53 -0.75 4.13 3.84 1arkA13 VAL 57 HB -0.02 0.07 0.12 -0.04 2.12 2.25 1arkA13 VAL 57 HG13 -0.28 -0.05 0.01 -0.04 0.97 0.61 1arkA13 VAL 57 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.77 1arkA13 GLU 58 H 0.06 0.45 0.33 -0.55 8.60 8.89 1arkA13 GLU 58 HA 0.11 0.11 0.62 -0.75 4.29 4.38 1arkA13 GLU 58 HB2 -0.00 0.03 0.02 -0.04 2.09 2.09 1arkA13 GLU 58 HB3 0.03 0.18 -0.25 -0.04 1.99 1.92 1arkA13 GLU 58 HG2 -0.07 -0.05 -0.18 -0.04 2.34 2.01 1arkA13 GLU 58 HG3 -0.04 -0.07 -0.09 -0.04 2.34 2.10 1arkA13 ALA 59 H -0.01 0.13 0.13 -0.55 8.40 8.10 1arkA13 ALA 59 HA -0.79 0.08 0.64 -0.75 4.34 3.52 1arkA13 ALA 59 HB3 -0.34 0.01 0.08 -0.04 1.41 1.12 1arkA13 ILE 60 H -0.34 0.22 0.08 -0.55 8.25 7.67 1arkA13 ILE 60 HA -0.11 0.21 0.67 -0.75 4.18 4.20 1arkA13 ILE 60 HB -0.09 -0.00 -0.01 -0.04 1.89 1.76 1arkA13 ILE 60 HG12 -0.13 -0.04 -0.19 -0.04 1.49 1.09 1arkA13 ILE 60 HG13 -0.14 0.09 0.01 -0.04 1.21 1.12 1arkA13 ILE 60 HG23 -0.09 -0.01 -0.45 -0.04 0.93 0.34 1arkA13 ILE 60 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.71