============================================================================= 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 4.498 -8.748 1.424 -99.200 -91.000 TYR 10 0.840 13.831 -18.396 -0.956 -99.200 -91.000 TYR 12 0.840 16.830 -15.381 8.317 -99.200 -91.000 PHE 22 1.000 11.125 -16.026 7.197 -99.200 -91.000 TRP 38 1.040 17.996 -7.183 7.058 -99.200 -91.000 TRP6 38 1.020 17.537 -9.330 8.018 -99.200 -91.000 TYR 40 0.840 7.284 -6.158 13.205 -99.200 -91.000 TYR 56 0.840 17.108 -15.478 3.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arkA12 THR 1 HA 0.02 -0.08 0.17 -0.75 4.39 3.74 1arkA12 THR 1 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1arkA12 THR 1 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1arkA12 ALA 2 H 0.02 0.04 0.09 -0.55 8.40 8.00 1arkA12 ALA 2 HA 0.05 0.11 0.62 -0.75 4.34 4.37 1arkA12 ALA 2 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1arkA12 GLY 3 H 0.05 0.05 0.21 -0.55 8.43 8.19 1arkA12 GLY 3 HA2 0.03 -0.03 0.37 -0.51 4.01 3.87 1arkA12 GLY 3 HA3 0.03 0.20 0.82 -0.51 4.01 4.54 1arkA12 LYS 4 H 0.09 -0.10 0.11 -0.55 8.42 7.96 1arkA12 LYS 4 HA 0.04 0.22 0.73 -0.75 4.32 4.55 1arkA12 LYS 4 HB2 0.16 -0.06 0.08 -0.04 1.87 2.00 1arkA12 LYS 4 HB3 0.03 -0.03 0.17 -0.04 1.79 1.91 1arkA12 LYS 4 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1arkA12 LYS 4 HG3 0.04 0.06 -0.27 -0.04 1.46 1.25 1arkA12 LYS 4 HD2 0.02 0.19 0.00 -0.04 1.69 1.86 1arkA12 LYS 4 HD3 0.03 -0.08 0.02 -0.04 1.68 1.60 1arkA12 LYS 4 HE2 -0.08 -0.02 0.02 -0.04 2.99 2.87 1arkA12 LYS 4 HE3 -0.04 -0.04 0.04 -0.04 2.99 2.91 1arkA12 ILE 5 H 0.02 0.16 0.23 -0.55 8.25 8.11 1arkA12 ILE 5 HA 0.16 0.19 1.02 -0.75 4.18 4.79 1arkA12 ILE 5 HB 0.00 -0.05 0.13 -0.04 1.89 1.94 1arkA12 ILE 5 HG12 0.03 0.02 0.00 -0.04 1.49 1.51 1arkA12 ILE 5 HG13 0.04 -0.02 -0.49 -0.04 1.21 0.71 1arkA12 ILE 5 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1arkA12 ILE 5 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 1arkA12 PHE 6 H 0.23 0.30 0.30 -0.55 8.34 8.62 1arkA12 PHE 6 HA -0.06 0.20 1.00 -0.75 4.62 5.01 1arkA12 PHE 6 HB2 -0.07 -0.04 0.05 -0.04 3.15 3.04 1arkA12 PHE 6 HB3 -0.11 -0.01 0.11 -0.04 3.06 3.01 1arkA12 PHE 6 HD2 -0.06 -0.07 -0.42 -0.04 7.28 6.69 1arkA12 PHE 6 HE2 -0.03 -0.01 -0.19 -0.04 7.38 7.10 1arkA12 PHE 6 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 1arkA12 ARG 7 H -0.00 0.44 0.26 -0.55 8.46 8.61 1arkA12 ARG 7 HA -0.06 0.15 0.77 -0.75 4.34 4.45 1arkA12 ARG 7 HB2 -0.06 0.07 -0.39 -0.04 1.90 1.47 1arkA12 ARG 7 HB3 -0.10 -0.03 -0.13 -0.04 1.80 1.50 1arkA12 ARG 7 HG2 -0.09 0.01 -0.22 -0.04 1.67 1.33 1arkA12 ARG 7 HG3 -0.05 0.17 0.01 -0.04 1.67 1.76 1arkA12 ARG 7 HD2 -0.06 -0.03 -0.08 -0.04 3.22 3.01 1arkA12 ARG 7 HD3 -0.08 -0.04 -0.14 -0.04 3.22 2.92 1arkA12 ALA 8 H -0.13 0.67 0.17 -0.55 8.40 8.57 1arkA12 ALA 8 HA -0.23 0.04 0.77 -0.75 4.34 4.18 1arkA12 ALA 8 HB3 -0.31 0.02 0.04 -0.04 1.41 1.12 1arkA12 MET 9 H -0.34 0.29 0.13 -0.55 8.47 8.00 1arkA12 MET 9 HA -0.22 0.13 0.63 -0.75 4.52 4.30 1arkA12 MET 9 HB2 -0.96 0.13 0.09 -0.04 2.15 1.37 1arkA12 MET 9 HB3 -0.62 -0.01 0.09 -0.04 2.03 1.45 1arkA12 MET 9 HG2 -0.22 -0.05 -0.30 -0.04 2.63 2.01 1arkA12 MET 9 HG3 -0.25 0.05 -0.06 -0.04 2.56 2.27 1arkA12 MET 9 HE3 -0.10 0.00 -0.03 -0.04 2.10 1.94 1arkA12 TYR 10 H -0.04 0.01 -0.21 -0.55 8.29 7.49 1arkA12 TYR 10 HA 0.11 0.24 0.83 -0.75 4.56 4.99 1arkA12 TYR 10 HB2 0.38 -0.06 -0.11 -0.04 3.06 3.23 1arkA12 TYR 10 HB3 0.18 -0.02 0.03 -0.04 2.98 3.13 1arkA12 TYR 10 HD2 0.04 -0.05 -0.01 -0.04 7.15 7.08 1arkA12 TYR 10 HE2 -0.07 0.13 0.05 -0.04 6.85 6.92 1arkA12 ASP 11 H 0.32 0.19 0.02 -0.55 8.40 8.38 1arkA12 ASP 11 HA 0.22 0.28 0.96 -0.75 4.63 5.34 1arkA12 ASP 11 HB2 0.13 -0.06 0.03 -0.04 2.71 2.78 1arkA12 ASP 11 HB3 0.12 0.01 0.21 -0.04 2.70 3.01 1arkA12 TYR 12 H 0.19 0.27 -0.03 -0.55 8.29 8.17 1arkA12 TYR 12 HA -0.10 0.05 0.49 -0.75 4.56 4.24 1arkA12 TYR 12 HB2 -0.24 -0.02 0.02 -0.04 3.06 2.78 1arkA12 TYR 12 HB3 -1.26 -0.06 0.12 -0.04 2.98 1.73 1arkA12 TYR 12 HD2 -0.53 0.02 0.01 -0.04 7.15 6.61 1arkA12 TYR 12 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 1arkA12 MET 13 H -0.59 0.14 0.12 -0.55 8.47 7.59 1arkA12 MET 13 HA -0.36 0.13 0.83 -0.75 4.52 4.36 1arkA12 MET 13 HB2 -0.21 -0.04 0.14 -0.04 2.15 2.00 1arkA12 MET 13 HB3 -0.20 0.07 -0.03 -0.04 2.03 1.82 1arkA12 MET 13 HG2 -0.14 0.02 -0.09 -0.04 2.63 2.39 1arkA12 MET 13 HG3 -0.10 0.07 -0.19 -0.04 2.56 2.29 1arkA12 MET 13 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 1arkA12 ALA 14 H -0.41 0.12 -0.08 -0.55 8.40 7.49 1arkA12 ALA 14 HA -0.34 -0.10 0.27 -0.75 4.34 3.41 1arkA12 ALA 14 HB3 -0.12 0.01 -0.38 -0.04 1.41 0.87 1arkA12 ALA 15 H -0.12 0.00 0.22 -0.55 8.40 7.96 1arkA12 ALA 15 HA -0.09 0.13 0.49 -0.75 4.34 4.11 1arkA12 ALA 15 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.44 1arkA12 ASP 16 H -0.06 -0.06 -0.01 -0.55 8.40 7.73 1arkA12 ASP 16 HA -0.04 0.30 0.84 -0.75 4.63 4.98 1arkA12 ASP 16 HB2 -0.06 0.03 -0.02 -0.04 2.71 2.62 1arkA12 ASP 16 HB3 -0.05 -0.19 0.07 -0.04 2.70 2.49 1arkA12 ALA 17 H -0.03 0.15 0.15 -0.55 8.40 8.13 1arkA12 ALA 17 HA -0.02 0.19 0.49 -0.75 4.34 4.25 1arkA12 ALA 17 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1arkA12 ASP 18 H -0.02 -0.07 -0.17 -0.55 8.40 7.59 1arkA12 ASP 18 HA 0.02 0.15 0.51 -0.75 4.63 4.55 1arkA12 ASP 18 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.73 1arkA12 ASP 18 HB3 -0.05 -0.05 0.02 -0.04 2.70 2.58 1arkA12 GLU 19 H -0.01 -0.04 -0.31 -0.55 8.60 7.70 1arkA12 GLU 19 HA 0.13 0.01 0.66 -0.75 4.29 4.33 1arkA12 GLU 19 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 1arkA12 GLU 19 HB3 0.21 0.11 0.13 -0.04 1.99 2.39 1arkA12 GLU 19 HG2 0.03 -0.03 0.06 -0.04 2.34 2.35 1arkA12 GLU 19 HG3 0.10 0.08 0.03 -0.04 2.34 2.50 1arkA12 VAL 20 H 0.20 0.28 0.16 -0.55 8.24 8.33 1arkA12 VAL 20 HA 0.02 0.26 0.76 -0.75 4.13 4.41 1arkA12 VAL 20 HB 0.10 -0.07 -0.11 -0.04 2.12 2.00 1arkA12 VAL 20 HG13 0.05 0.05 -0.50 -0.04 0.97 0.53 1arkA12 VAL 20 HG23 0.25 0.07 -0.21 -0.04 0.95 1.02 1arkA12 SER 21 H -0.03 0.18 0.05 -0.55 8.46 8.13 1arkA12 SER 21 HA -0.41 0.23 0.90 -0.75 4.49 4.45 1arkA12 SER 21 HB2 -0.18 -0.08 -0.06 -0.04 3.95 3.59 1arkA12 SER 21 HB3 -0.09 -0.00 0.18 -0.04 3.93 3.98 1arkA12 PHE 22 H -1.03 0.22 0.12 -0.55 8.34 7.09 1arkA12 PHE 22 HA 0.03 0.13 0.97 -0.75 4.62 5.00 1arkA12 PHE 22 HB2 0.04 0.05 0.04 -0.04 3.15 3.25 1arkA12 PHE 22 HB3 0.03 -0.04 -0.09 -0.04 3.06 2.92 1arkA12 PHE 22 HD2 0.08 0.10 -0.24 -0.04 7.28 7.19 1arkA12 PHE 22 HE2 0.13 -0.02 -0.10 -0.04 7.38 7.36 1arkA12 PHE 22 HZ -0.09 -0.00 -0.02 -0.04 7.32 7.17 1arkA12 LYS 23 H 0.19 0.04 0.16 -0.55 8.42 8.25 1arkA12 LYS 23 HA 0.16 0.14 0.74 -0.75 4.32 4.60 1arkA12 LYS 23 HB2 0.08 0.02 0.07 -0.04 1.87 2.00 1arkA12 LYS 23 HB3 0.07 0.02 0.01 -0.04 1.79 1.86 1arkA12 LYS 23 HG2 0.09 -0.16 0.03 -0.04 1.46 1.39 1arkA12 LYS 23 HG3 0.07 0.10 -0.43 -0.04 1.46 1.15 1arkA12 LYS 23 HD2 0.04 0.08 -0.08 -0.04 1.69 1.68 1arkA12 LYS 23 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 1arkA12 LYS 23 HE2 0.06 -0.11 0.02 -0.04 2.99 2.92 1arkA12 LYS 23 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 1arkA12 ASP 24 H 0.11 0.08 -0.07 -0.55 8.40 7.98 1arkA12 ASP 24 HA 0.05 0.19 0.21 -0.75 4.63 4.32 1arkA12 ASP 24 HB2 0.10 -0.08 -0.28 -0.04 2.71 2.41 1arkA12 ASP 24 HB3 0.06 -0.06 0.11 -0.04 2.70 2.76 1arkA12 GLY 25 H -0.00 0.50 0.38 -0.55 8.43 8.76 1arkA12 GLY 25 HA2 -0.02 0.01 0.35 -0.51 4.01 3.83 1arkA12 GLY 25 HA3 0.01 0.11 0.70 -0.51 4.01 4.32 1arkA12 ASP 26 H 0.04 0.25 -0.01 -0.55 8.40 8.14 1arkA12 ASP 26 HA 0.02 0.06 0.44 -0.75 4.63 4.39 1arkA12 ASP 26 HB2 0.09 -0.05 0.19 -0.04 2.71 2.90 1arkA12 ASP 26 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 1arkA12 ALA 27 H -0.00 0.04 0.26 -0.55 8.40 8.16 1arkA12 ALA 27 HA -0.04 0.16 0.90 -0.75 4.34 4.61 1arkA12 ALA 27 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1arkA12 ILE 28 H 0.02 0.28 0.08 -0.55 8.25 8.09 1arkA12 ILE 28 HA -0.05 0.24 0.84 -0.75 4.18 4.46 1arkA12 ILE 28 HB -0.08 -0.01 -0.07 -0.04 1.89 1.69 1arkA12 ILE 28 HG12 -0.14 -0.13 -0.66 -0.04 1.49 0.52 1arkA12 ILE 28 HG13 -0.21 0.03 -0.26 -0.04 1.21 0.72 1arkA12 ILE 28 HG23 -0.16 0.02 -0.02 -0.04 0.93 0.73 1arkA12 ILE 28 HD13 -0.10 0.06 -0.30 -0.04 0.88 0.50 1arkA12 ILE 29 H -0.06 0.17 0.22 -0.55 8.25 8.03 1arkA12 ILE 29 HA -0.01 0.15 0.76 -0.75 4.18 4.33 1arkA12 ILE 29 HB 0.01 0.02 0.09 -0.04 1.89 1.96 1arkA12 ILE 29 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 1arkA12 ILE 29 HG13 -0.01 -0.02 -0.01 -0.04 1.21 1.14 1arkA12 ILE 29 HG23 0.02 0.01 -0.21 -0.04 0.93 0.70 1arkA12 ILE 29 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 1arkA12 ASN 30 H -0.01 0.19 0.17 -0.55 8.53 8.34 1arkA12 ASN 30 HA 0.00 0.04 0.38 -0.75 4.76 4.42 1arkA12 ASN 30 HB2 0.04 0.12 -0.36 -0.04 2.88 2.64 1arkA12 ASN 30 HB3 0.05 0.01 0.20 -0.04 2.79 3.01 1arkA12 ASN 30 HD21 0.01 -0.17 -0.11 -0.04 7.03 6.72 1arkA12 ASN 30 HD22 0.02 0.06 -0.00 -0.04 7.74 7.77 1arkA12 VAL 31 H -0.12 -0.00 -0.09 -0.55 8.24 7.48 1arkA12 VAL 31 HA 0.02 0.22 0.75 -0.75 4.13 4.37 1arkA12 VAL 31 HB -0.26 0.06 0.14 -0.04 2.12 2.02 1arkA12 VAL 31 HG13 -0.25 -0.03 -0.15 -0.04 0.97 0.50 1arkA12 VAL 31 HG23 -0.62 -0.02 -0.11 -0.04 0.95 0.16 1arkA12 GLN 32 H -0.00 0.17 0.21 -0.55 8.47 8.30 1arkA12 GLN 32 HA -0.02 0.14 0.53 -0.75 4.36 4.26 1arkA12 GLN 32 HB2 0.01 -0.04 0.12 -0.04 2.15 2.19 1arkA12 GLN 32 HB3 0.01 0.14 -0.29 -0.04 2.02 1.83 1arkA12 GLN 32 HG2 0.05 0.04 -0.19 -0.04 2.40 2.26 1arkA12 GLN 32 HG3 0.05 -0.09 -0.25 -0.04 2.39 2.06 1arkA12 GLN 32 HE21 0.02 -0.12 -0.40 -0.04 6.97 6.43 1arkA12 GLN 32 HE22 -0.00 0.04 -0.15 -0.04 7.69 7.53 1arkA12 ALA 33 H 0.01 0.26 0.11 -0.55 8.40 8.23 1arkA12 ALA 33 HA 0.04 0.11 0.84 -0.75 4.34 4.57 1arkA12 ALA 33 HB3 0.02 0.03 -0.10 -0.04 1.41 1.33 1arkA12 ILE 34 H 0.06 0.19 0.07 -0.55 8.25 8.02 1arkA12 ILE 34 HA 0.03 0.13 0.53 -0.75 4.18 4.12 1arkA12 ILE 34 HB 0.07 -0.17 0.20 -0.04 1.89 1.95 1arkA12 ILE 34 HG12 0.04 0.03 -0.03 -0.04 1.49 1.50 1arkA12 ILE 34 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 1arkA12 ILE 34 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 1arkA12 ILE 34 HD13 0.11 -0.00 -0.00 -0.04 0.88 0.95 1arkA12 ASP 35 H 0.06 -0.02 -0.01 -0.55 8.40 7.89 1arkA12 ASP 35 HA 0.03 0.13 0.34 -0.75 4.63 4.38 1arkA12 ASP 35 HB2 0.03 -0.12 -0.51 -0.04 2.71 2.07 1arkA12 ASP 35 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.61 1arkA12 GLU 36 H 0.06 0.03 0.10 -0.55 8.60 8.24 1arkA12 GLU 36 HA 0.06 0.12 0.42 -0.75 4.29 4.13 1arkA12 GLU 36 HB2 0.09 -0.05 0.24 -0.04 2.09 2.32 1arkA12 GLU 36 HB3 0.12 -0.03 0.16 -0.04 1.99 2.20 1arkA12 GLU 36 HG2 0.05 0.02 0.05 -0.04 2.34 2.42 1arkA12 GLU 36 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 1arkA12 GLY 37 H 0.17 0.01 0.07 -0.55 8.43 8.13 1arkA12 GLY 37 HA2 0.06 0.18 0.48 -0.51 4.01 4.23 1arkA12 GLY 37 HA3 0.11 0.01 0.31 -0.51 4.01 3.94 1arkA12 TRP 38 H 0.49 0.04 0.17 -0.55 7.97 8.12 1arkA12 TRP 38 HA 0.02 -0.02 0.46 -0.75 4.62 4.33 1arkA12 TRP 38 HB2 0.03 -0.07 0.15 -0.04 3.23 3.30 1arkA12 TRP 38 HB3 0.03 0.09 0.03 -0.04 3.23 3.35 1arkA12 TRP 38 HD1 0.02 -0.04 0.08 -0.04 7.22 7.24 1arkA12 TRP 38 HE1 0.02 0.05 0.00 -0.04 10.20 10.23 1arkA12 TRP 38 HE3 0.02 -0.00 -0.32 -0.04 7.59 7.25 1arkA12 TRP 38 HZ2 -0.03 0.05 -0.01 -0.04 7.44 7.41 1arkA12 TRP 38 HZ3 0.02 0.13 -0.19 -0.04 7.13 7.04 1arkA12 TRP 38 HH2 -0.10 0.03 -0.01 -0.04 7.19 7.06 1arkA12 MET 39 H 0.14 0.36 0.32 -0.55 8.47 8.75 1arkA12 MET 39 HA 0.13 0.10 0.90 -0.75 4.52 4.89 1arkA12 MET 39 HB2 0.02 0.07 0.34 -0.04 2.15 2.54 1arkA12 MET 39 HB3 0.02 0.08 0.04 -0.04 2.03 2.14 1arkA12 MET 39 HG2 -0.06 -0.05 0.09 -0.04 2.63 2.57 1arkA12 MET 39 HG3 0.01 -0.10 -0.05 -0.04 2.56 2.38 1arkA12 MET 39 HE3 -0.10 -0.03 -0.26 -0.04 2.10 1.67 1arkA12 TYR 40 H 0.14 0.19 0.25 -0.55 8.29 8.32 1arkA12 TYR 40 HA 0.08 0.32 1.05 -0.75 4.56 5.25 1arkA12 TYR 40 HB2 0.04 -0.01 -0.10 -0.04 3.06 2.95 1arkA12 TYR 40 HB3 0.00 -0.05 0.07 -0.04 2.98 2.96 1arkA12 TYR 40 HD2 0.02 0.02 -0.10 -0.04 7.15 7.04 1arkA12 TYR 40 HE2 0.02 0.03 -0.09 -0.04 6.85 6.76 1arkA12 GLY 41 H -1.10 0.42 0.29 -0.55 8.43 7.49 1arkA12 GLY 41 HA2 -0.29 0.18 0.41 -0.51 4.01 3.80 1arkA12 GLY 41 HA3 -0.24 -0.03 0.26 -0.51 4.01 3.50 1arkA12 THR 42 H -0.15 0.13 0.17 -0.55 8.28 7.88 1arkA12 THR 42 HA -0.12 0.42 1.08 -0.75 4.39 5.02 1arkA12 THR 42 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 1arkA12 THR 42 HG23 0.01 0.03 -0.34 -0.04 1.22 0.88 1arkA12 VAL 43 H 0.00 0.41 0.17 -0.55 8.24 8.28 1arkA12 VAL 43 HA 0.02 0.18 0.51 -0.75 4.13 4.09 1arkA12 VAL 43 HB 0.04 -0.31 0.32 -0.04 2.12 2.13 1arkA12 VAL 43 HG13 0.07 -0.05 0.11 -0.04 0.97 1.07 1arkA12 VAL 43 HG23 0.13 0.03 0.01 -0.04 0.95 1.08 1arkA12 GLN 44 H 0.00 0.36 0.34 -0.55 8.47 8.63 1arkA12 GLN 44 HA 0.01 0.10 0.29 -0.75 4.36 4.01 1arkA12 GLN 44 HB2 0.01 0.04 0.03 -0.04 2.15 2.19 1arkA12 GLN 44 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1arkA12 GLN 44 HG2 0.00 0.00 -0.02 -0.04 2.40 2.34 1arkA12 GLN 44 HG3 0.01 -0.30 0.18 -0.04 2.39 2.23 1arkA12 GLN 44 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 1arkA12 GLN 44 HE22 0.00 0.03 -0.03 -0.04 7.69 7.66 1arkA12 ARG 45 H 0.02 -0.11 -0.38 -0.55 8.46 7.44 1arkA12 ARG 45 HA 0.02 0.14 0.46 -0.75 4.34 4.21 1arkA12 ARG 45 HB2 0.03 -0.14 0.17 -0.04 1.90 1.93 1arkA12 ARG 45 HB3 0.03 0.04 0.08 -0.04 1.80 1.91 1arkA12 ARG 45 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 1arkA12 ARG 45 HG3 0.02 0.05 -0.01 -0.04 1.67 1.69 1arkA12 ARG 45 HD2 0.02 -0.08 0.07 -0.04 3.22 3.18 1arkA12 ARG 45 HD3 0.03 -0.06 0.05 -0.04 3.22 3.20 1arkA12 THR 46 H 0.03 -0.06 0.05 -0.55 8.28 7.75 1arkA12 THR 46 HA 0.02 0.11 0.45 -0.75 4.39 4.21 1arkA12 THR 46 HB 0.02 0.06 0.01 -0.04 4.32 4.37 1arkA12 THR 46 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 1arkA12 GLY 47 H 0.02 -0.11 0.08 -0.55 8.43 7.87 1arkA12 GLY 47 HA2 0.02 0.11 0.15 -0.51 4.01 3.78 1arkA12 GLY 47 HA3 0.02 0.22 0.86 -0.51 4.01 4.59 1arkA12 ARG 48 H 0.02 -0.13 0.20 -0.55 8.46 7.99 1arkA12 ARG 48 HA 0.02 0.22 0.76 -0.75 4.34 4.59 1arkA12 ARG 48 HB2 0.03 -0.14 0.15 -0.04 1.90 1.90 1arkA12 ARG 48 HB3 0.02 0.10 0.03 -0.04 1.80 1.92 1arkA12 ARG 48 HG2 0.02 0.12 -0.18 -0.04 1.67 1.58 1arkA12 ARG 48 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 1arkA12 ARG 48 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 1arkA12 ARG 48 HD3 0.00 -0.06 0.03 -0.04 3.22 3.16 1arkA12 THR 49 H 0.04 0.24 0.20 -0.55 8.28 8.20 1arkA12 THR 49 HA -0.11 0.27 1.07 -0.75 4.39 4.87 1arkA12 THR 49 HB 0.28 0.00 0.01 -0.04 4.32 4.57 1arkA12 THR 49 HG23 0.09 0.03 -0.24 -0.04 1.22 1.06 1arkA12 GLY 50 H -0.22 0.38 0.28 -0.55 8.43 8.32 1arkA12 GLY 50 HA2 0.16 0.06 0.44 -0.51 4.01 4.15 1arkA12 GLY 50 HA3 0.08 0.17 0.29 -0.51 4.01 4.04 1arkA12 MET 51 H 0.14 0.44 0.29 -0.55 8.47 8.79 1arkA12 MET 51 HA 0.27 0.31 0.76 -0.75 4.52 5.11 1arkA12 MET 51 HB2 0.17 -0.10 0.09 -0.04 2.15 2.27 1arkA12 MET 51 HB3 0.46 -0.04 0.03 -0.04 2.03 2.44 1arkA12 MET 51 HG2 0.17 0.02 -0.05 -0.04 2.63 2.73 1arkA12 MET 51 HG3 0.03 -0.01 -0.03 -0.04 2.56 2.51 1arkA12 MET 51 HE3 0.04 0.00 -0.05 -0.04 2.10 2.06 1arkA12 LEU 52 H 0.26 0.61 0.18 -0.55 8.37 8.87 1arkA12 LEU 52 HA 0.25 0.20 0.84 -0.75 4.35 4.90 1arkA12 LEU 52 HB2 0.01 -0.01 -0.22 -0.04 1.64 1.38 1arkA12 LEU 52 HB3 -0.00 0.00 -0.23 -0.04 1.64 1.37 1arkA12 LEU 52 HG 0.32 0.03 -0.23 -0.04 1.64 1.72 1arkA12 LEU 52 HD13 -0.01 0.02 -0.45 -0.04 0.93 0.45 1arkA12 LEU 52 HD23 -0.09 0.00 -0.29 -0.04 0.89 0.46 1arkA12 PRO 53 HA -1.70 0.04 0.50 -0.51 4.44 2.77 1arkA12 PRO 53 HB2 -0.55 -0.01 0.06 -0.04 2.28 1.73 1arkA12 PRO 53 HB3 -1.93 0.07 0.08 -0.04 2.02 0.21 1arkA12 PRO 53 HG2 -0.67 -0.02 0.13 -0.04 2.03 1.42 1arkA12 PRO 53 HG3 -1.84 0.09 0.06 -0.04 2.03 0.31 1arkA12 PRO 53 HD2 0.05 0.11 0.15 -0.04 3.68 3.95 1arkA12 PRO 53 HD3 -0.12 0.21 0.12 -0.04 3.65 3.81 1arkA12 ALA 54 H -0.43 0.22 0.22 -0.55 8.40 7.86 1arkA12 ALA 54 HA -0.08 0.05 0.23 -0.75 4.34 3.79 1arkA12 ALA 54 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34 1arkA12 ASN 55 H -0.21 -0.06 -0.44 -0.55 8.53 7.26 1arkA12 ASN 55 HA -0.05 0.10 0.31 -0.75 4.76 4.37 1arkA12 ASN 55 HB2 -0.10 -0.06 0.04 -0.04 2.88 2.72 1arkA12 ASN 55 HB3 0.02 -0.04 -0.07 -0.04 2.79 2.65 1arkA12 ASN 55 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 1arkA12 ASN 55 HD22 -0.07 0.02 -0.00 -0.04 7.74 7.64 1arkA12 TYR 56 H 0.14 0.37 -0.57 -0.55 8.29 7.68 1arkA12 TYR 56 HA 0.27 0.12 0.72 -0.75 4.56 4.91 1arkA12 TYR 56 HB2 -0.00 0.13 0.17 -0.04 3.06 3.32 1arkA12 TYR 56 HB3 0.34 -0.09 -0.03 -0.04 2.98 3.16 1arkA12 TYR 56 HD2 0.01 -0.10 -0.15 -0.04 7.15 6.88 1arkA12 TYR 56 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 1arkA12 VAL 57 H 0.10 0.14 0.05 -0.55 8.24 7.98 1arkA12 VAL 57 HA -0.10 -0.03 0.61 -0.75 4.13 3.85 1arkA12 VAL 57 HB -0.12 -0.01 0.01 -0.04 2.12 1.96 1arkA12 VAL 57 HG13 -0.57 -0.03 -0.09 -0.04 0.97 0.23 1arkA12 VAL 57 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.66 1arkA12 GLU 58 H -0.02 0.28 0.28 -0.55 8.60 8.60 1arkA12 GLU 58 HA 0.03 0.09 0.47 -0.75 4.29 4.12 1arkA12 GLU 58 HB2 -0.09 -0.07 0.16 -0.04 2.09 2.06 1arkA12 GLU 58 HB3 -0.04 0.26 -0.19 -0.04 1.99 1.98 1arkA12 GLU 58 HG2 -0.12 -0.05 -0.17 -0.04 2.34 1.96 1arkA12 GLU 58 HG3 -0.14 -0.02 -0.20 -0.04 2.34 1.94 1arkA12 ALA 59 H -0.21 0.16 0.16 -0.55 8.40 7.97 1arkA12 ALA 59 HA -1.33 0.13 0.89 -0.75 4.34 3.27 1arkA12 ALA 59 HB3 -0.56 0.01 0.05 -0.04 1.41 0.88 1arkA12 ILE 60 H -0.43 0.21 0.15 -0.55 8.25 7.63 1arkA12 ILE 60 HA -0.15 0.17 0.48 -0.75 4.18 3.92 1arkA12 ILE 60 HB -0.11 0.00 0.01 -0.04 1.89 1.76 1arkA12 ILE 60 HG12 -0.16 -0.03 -0.26 -0.04 1.49 1.00 1arkA12 ILE 60 HG13 -0.20 0.12 0.09 -0.04 1.21 1.18 1arkA12 ILE 60 HG23 -0.16 0.01 -0.35 -0.04 0.93 0.40 1arkA12 ILE 60 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70