============================================================================= 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 12.873 -4.320 -3.451 -99.200 -91.000 TYR 10 0.840 17.051 -17.774 -6.324 -99.200 -91.000 TYR 12 0.840 25.745 -12.966 -6.271 -99.200 -91.000 PHE 22 1.000 21.775 -11.141 -2.102 -99.200 -91.000 TRP 38 1.040 25.547 -7.506 -12.623 -99.200 -91.000 TRP6 38 1.020 26.399 -8.607 -10.672 -99.200 -91.000 TYR 40 0.840 25.424 0.799 -5.904 -99.200 -91.000 TYR 56 0.840 21.299 -15.469 -7.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arkA9 THR 1 HA 0.01 0.01 0.11 -0.75 4.39 3.76 1arkA9 THR 1 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1arkA9 THR 1 HG23 0.01 -0.01 0.09 -0.04 1.22 1.27 1arkA9 ALA 2 H 0.01 0.28 0.02 -0.55 8.40 8.16 1arkA9 ALA 2 HA 0.04 -0.00 0.52 -0.75 4.34 4.14 1arkA9 ALA 2 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 1arkA9 GLY 3 H 0.03 0.46 0.05 -0.55 8.43 8.43 1arkA9 GLY 3 HA2 0.01 0.14 0.56 -0.51 4.01 4.21 1arkA9 GLY 3 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 1arkA9 LYS 4 H 0.04 0.03 0.10 -0.55 8.42 8.04 1arkA9 LYS 4 HA -0.04 0.10 0.50 -0.75 4.32 4.13 1arkA9 LYS 4 HB2 0.15 -0.10 0.11 -0.04 1.87 1.99 1arkA9 LYS 4 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 1arkA9 LYS 4 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1arkA9 LYS 4 HG3 0.04 -0.09 0.10 -0.04 1.46 1.47 1arkA9 LYS 4 HD2 0.06 -0.00 0.02 -0.04 1.69 1.72 1arkA9 LYS 4 HD3 0.13 -0.01 0.01 -0.04 1.68 1.78 1arkA9 LYS 4 HE2 0.13 -0.00 -0.02 -0.04 2.99 3.06 1arkA9 LYS 4 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1arkA9 ILE 5 H 0.10 -0.12 -0.16 -0.55 8.25 7.53 1arkA9 ILE 5 HA 0.13 -0.05 0.33 -0.75 4.18 3.83 1arkA9 ILE 5 HB -0.04 0.26 -0.06 -0.04 1.89 2.01 1arkA9 ILE 5 HG12 0.02 -0.09 -0.16 -0.04 1.49 1.22 1arkA9 ILE 5 HG13 0.01 -0.09 -1.15 -0.04 1.21 -0.06 1arkA9 ILE 5 HG23 0.02 -0.01 0.09 -0.04 0.93 0.99 1arkA9 ILE 5 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 1arkA9 PHE 6 H 0.16 0.13 0.24 -0.55 8.34 8.32 1arkA9 PHE 6 HA -0.05 0.20 0.80 -0.75 4.62 4.82 1arkA9 PHE 6 HB2 -0.06 0.20 -0.06 -0.04 3.15 3.18 1arkA9 PHE 6 HB3 -0.09 -0.14 0.02 -0.04 3.06 2.80 1arkA9 PHE 6 HD2 -0.05 -0.16 -0.47 -0.04 7.28 6.56 1arkA9 PHE 6 HE2 -0.02 -0.07 -0.17 -0.04 7.38 7.08 1arkA9 PHE 6 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 1arkA9 ARG 7 H 0.09 0.32 0.21 -0.55 8.46 8.53 1arkA9 ARG 7 HA -0.02 0.23 0.63 -0.75 4.34 4.43 1arkA9 ARG 7 HB2 -0.03 0.18 -0.16 -0.04 1.90 1.84 1arkA9 ARG 7 HB3 -0.06 -0.01 -0.12 -0.04 1.80 1.57 1arkA9 ARG 7 HG2 -0.05 0.07 -0.29 -0.04 1.67 1.35 1arkA9 ARG 7 HG3 -0.03 0.09 0.08 -0.04 1.67 1.77 1arkA9 ARG 7 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 1arkA9 ARG 7 HD3 -0.07 -0.04 -0.13 -0.04 3.22 2.95 1arkA9 ALA 8 H -0.05 0.34 0.08 -0.55 8.40 8.22 1arkA9 ALA 8 HA -0.08 0.01 0.64 -0.75 4.34 4.16 1arkA9 ALA 8 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1arkA9 MET 9 H -0.14 0.28 0.14 -0.55 8.47 8.19 1arkA9 MET 9 HA -0.30 0.14 0.65 -0.75 4.52 4.26 1arkA9 MET 9 HB2 -1.08 0.14 0.11 -0.04 2.15 1.28 1arkA9 MET 9 HB3 -0.87 -0.03 0.08 -0.04 2.03 1.17 1arkA9 MET 9 HG2 -0.19 -0.01 -0.01 -0.04 2.63 2.37 1arkA9 MET 9 HG3 -0.22 0.03 -0.04 -0.04 2.56 2.28 1arkA9 MET 9 HE3 -0.13 -0.00 -0.04 -0.04 2.10 1.88 1arkA9 TYR 10 H 0.01 0.04 -0.06 -0.55 8.29 7.73 1arkA9 TYR 10 HA -0.00 0.20 0.79 -0.75 4.56 4.80 1arkA9 TYR 10 HB2 -0.34 -0.09 -0.07 -0.04 3.06 2.53 1arkA9 TYR 10 HB3 -0.18 0.03 -0.04 -0.04 2.98 2.75 1arkA9 TYR 10 HD2 -0.45 -0.06 0.03 -0.04 7.15 6.63 1arkA9 TYR 10 HE2 -0.16 0.08 0.02 -0.04 6.85 6.74 1arkA9 ASP 11 H 0.18 0.19 0.04 -0.55 8.40 8.26 1arkA9 ASP 11 HA 0.12 0.17 0.64 -0.75 4.63 4.81 1arkA9 ASP 11 HB2 0.08 -0.13 0.16 -0.04 2.71 2.78 1arkA9 ASP 11 HB3 0.08 0.02 0.23 -0.04 2.70 2.99 1arkA9 TYR 12 H -0.12 0.35 0.20 -0.55 8.29 8.17 1arkA9 TYR 12 HA -0.01 0.06 0.37 -0.75 4.56 4.22 1arkA9 TYR 12 HB2 -0.14 0.02 0.07 -0.04 3.06 2.96 1arkA9 TYR 12 HB3 -1.23 -0.10 0.08 -0.04 2.98 1.69 1arkA9 TYR 12 HD2 -0.34 0.03 -0.06 -0.04 7.15 6.73 1arkA9 TYR 12 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.71 1arkA9 MET 13 H -1.51 0.15 0.07 -0.55 8.47 6.63 1arkA9 MET 13 HA -0.34 0.08 0.76 -0.75 4.52 4.27 1arkA9 MET 13 HB2 -0.29 -0.04 0.01 -0.04 2.15 1.78 1arkA9 MET 13 HB3 -0.23 0.08 -0.07 -0.04 2.03 1.77 1arkA9 MET 13 HG2 -0.16 0.06 -0.01 -0.04 2.63 2.49 1arkA9 MET 13 HG3 -0.12 0.06 -0.25 -0.04 2.56 2.21 1arkA9 MET 13 HE3 -0.05 -0.00 -0.04 -0.04 2.10 1.97 1arkA9 ALA 14 H -0.23 0.11 -0.01 -0.55 8.40 7.72 1arkA9 ALA 14 HA -0.04 -0.09 0.29 -0.75 4.34 3.75 1arkA9 ALA 14 HB3 -0.02 0.02 -0.23 -0.04 1.41 1.15 1arkA9 ALA 15 H 0.03 0.04 0.18 -0.55 8.40 8.10 1arkA9 ALA 15 HA -0.05 0.13 0.40 -0.75 4.34 4.06 1arkA9 ALA 15 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1arkA9 ASP 16 H -0.01 -0.12 -0.36 -0.55 8.40 7.35 1arkA9 ASP 16 HA -0.02 0.24 0.63 -0.75 4.63 4.72 1arkA9 ASP 16 HB2 -0.02 0.16 -0.22 -0.04 2.71 2.59 1arkA9 ASP 16 HB3 -0.03 -0.27 0.08 -0.04 2.70 2.44 1arkA9 ALA 17 H -0.03 -0.12 0.17 -0.55 8.40 7.88 1arkA9 ALA 17 HA -0.00 0.23 0.58 -0.75 4.34 4.39 1arkA9 ALA 17 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 1arkA9 ASP 18 H -0.04 -0.02 0.20 -0.55 8.40 7.99 1arkA9 ASP 18 HA -0.03 0.09 0.39 -0.75 4.63 4.33 1arkA9 ASP 18 HB2 -0.10 0.01 0.18 -0.04 2.71 2.76 1arkA9 ASP 18 HB3 -0.18 -0.06 0.08 -0.04 2.70 2.50 1arkA9 GLU 19 H 0.00 -0.15 -0.56 -0.55 8.60 7.35 1arkA9 GLU 19 HA 0.08 -0.03 1.03 -0.75 4.29 4.62 1arkA9 GLU 19 HB2 0.44 0.11 0.16 -0.04 2.09 2.77 1arkA9 GLU 19 HB3 0.15 -0.07 -0.08 -0.04 1.99 1.96 1arkA9 GLU 19 HG2 0.14 0.00 -0.10 -0.04 2.34 2.34 1arkA9 GLU 19 HG3 0.51 0.02 -0.02 -0.04 2.34 2.81 1arkA9 VAL 20 H 0.21 0.28 0.10 -0.55 8.24 8.28 1arkA9 VAL 20 HA 0.06 0.27 0.78 -0.75 4.13 4.49 1arkA9 VAL 20 HB 0.10 -0.07 0.14 -0.04 2.12 2.25 1arkA9 VAL 20 HG13 0.01 0.02 -0.38 -0.04 0.97 0.57 1arkA9 VAL 20 HG23 0.23 -0.01 -0.16 -0.04 0.95 0.97 1arkA9 SER 21 H 0.13 0.22 0.14 -0.55 8.46 8.40 1arkA9 SER 21 HA -0.12 0.06 0.51 -0.75 4.49 4.19 1arkA9 SER 21 HB2 -0.07 -0.06 -0.31 -0.04 3.95 3.47 1arkA9 SER 21 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.89 1arkA9 PHE 22 H -0.66 0.31 0.12 -0.55 8.34 7.56 1arkA9 PHE 22 HA 0.05 0.09 0.73 -0.75 4.62 4.74 1arkA9 PHE 22 HB2 0.06 0.03 0.04 -0.04 3.15 3.24 1arkA9 PHE 22 HB3 0.06 0.01 -0.16 -0.04 3.06 2.93 1arkA9 PHE 22 HD2 0.11 0.12 -0.28 -0.04 7.28 7.19 1arkA9 PHE 22 HE2 0.15 0.03 -0.02 -0.04 7.38 7.50 1arkA9 PHE 22 HZ 0.08 -0.02 0.02 -0.04 7.32 7.35 1arkA9 LYS 23 H 0.18 0.07 0.12 -0.55 8.42 8.23 1arkA9 LYS 23 HA 0.09 0.14 0.64 -0.75 4.32 4.44 1arkA9 LYS 23 HB2 0.09 -0.03 0.07 -0.04 1.87 1.95 1arkA9 LYS 23 HB3 0.07 0.05 0.09 -0.04 1.79 1.96 1arkA9 LYS 23 HG2 0.04 0.06 0.02 -0.04 1.46 1.53 1arkA9 LYS 23 HG3 0.04 0.06 -0.02 -0.04 1.46 1.50 1arkA9 LYS 23 HD2 0.02 0.06 -0.12 -0.04 1.69 1.60 1arkA9 LYS 23 HD3 0.06 -0.13 0.00 -0.04 1.68 1.58 1arkA9 LYS 23 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 1arkA9 LYS 23 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1arkA9 ASP 24 H 0.09 0.14 0.05 -0.55 8.40 8.13 1arkA9 ASP 24 HA 0.10 0.12 0.23 -0.75 4.63 4.33 1arkA9 ASP 24 HB2 0.07 -0.10 -0.01 -0.04 2.71 2.62 1arkA9 ASP 24 HB3 0.04 0.01 0.13 -0.04 2.70 2.83 1arkA9 GLY 25 H 0.04 0.31 0.22 -0.55 8.43 8.46 1arkA9 GLY 25 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 1arkA9 GLY 25 HA3 0.02 0.18 0.85 -0.51 4.01 4.56 1arkA9 ASP 26 H 0.09 0.20 -0.23 -0.55 8.40 7.90 1arkA9 ASP 26 HA 0.04 0.05 0.33 -0.75 4.63 4.30 1arkA9 ASP 26 HB2 0.16 0.09 0.10 -0.04 2.71 3.02 1arkA9 ASP 26 HB3 0.05 -0.01 -0.06 -0.04 2.70 2.64 1arkA9 ALA 27 H 0.01 0.03 0.22 -0.55 8.40 8.11 1arkA9 ALA 27 HA -0.00 0.29 0.89 -0.75 4.34 4.76 1arkA9 ALA 27 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1arkA9 ILE 28 H 0.02 0.21 0.01 -0.55 8.25 7.94 1arkA9 ILE 28 HA -0.10 0.30 0.94 -0.75 4.18 4.57 1arkA9 ILE 28 HB -0.12 0.06 -0.09 -0.04 1.89 1.70 1arkA9 ILE 28 HG12 -0.19 -0.05 -0.50 -0.04 1.49 0.70 1arkA9 ILE 28 HG13 -0.42 0.00 -0.23 -0.04 1.21 0.52 1arkA9 ILE 28 HG23 -0.24 0.04 -0.06 -0.04 0.93 0.63 1arkA9 ILE 28 HD13 -0.26 0.04 -0.33 -0.04 0.88 0.29 1arkA9 ILE 29 H -0.19 -0.07 0.12 -0.55 8.25 7.57 1arkA9 ILE 29 HA -0.13 0.27 0.83 -0.75 4.18 4.39 1arkA9 ILE 29 HB -0.07 0.09 -0.06 -0.04 1.89 1.81 1arkA9 ILE 29 HG12 -0.04 0.02 0.00 -0.04 1.49 1.43 1arkA9 ILE 29 HG13 -0.06 0.09 0.06 -0.04 1.21 1.26 1arkA9 ILE 29 HG23 -0.10 -0.00 0.06 -0.04 0.93 0.85 1arkA9 ILE 29 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 1arkA9 ASN 30 H -0.13 0.15 -0.01 -0.55 8.53 8.00 1arkA9 ASN 30 HA -0.25 0.05 0.43 -0.75 4.76 4.24 1arkA9 ASN 30 HB2 -0.63 0.17 -0.48 -0.04 2.88 1.90 1arkA9 ASN 30 HB3 -0.10 0.02 0.00 -0.04 2.79 2.67 1arkA9 ASN 30 HD21 -0.49 0.04 -0.01 -0.04 7.03 6.53 1arkA9 ASN 30 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 1arkA9 VAL 31 H -0.04 0.12 0.14 -0.55 8.24 7.91 1arkA9 VAL 31 HA 0.00 0.12 0.48 -0.75 4.13 3.98 1arkA9 VAL 31 HB 0.06 0.07 0.03 -0.04 2.12 2.24 1arkA9 VAL 31 HG13 0.02 -0.04 -0.01 -0.04 0.97 0.90 1arkA9 VAL 31 HG23 0.17 0.06 -0.05 -0.04 0.95 1.09 1arkA9 GLN 32 H 0.04 0.00 -0.08 -0.55 8.47 7.88 1arkA9 GLN 32 HA 0.02 0.25 0.77 -0.75 4.36 4.64 1arkA9 GLN 32 HB2 0.02 0.03 -0.26 -0.04 2.15 1.89 1arkA9 GLN 32 HB3 0.05 -0.24 0.10 -0.04 2.02 1.89 1arkA9 GLN 32 HG2 0.01 0.11 -0.21 -0.04 2.40 2.27 1arkA9 GLN 32 HG3 -0.00 0.06 0.03 -0.04 2.39 2.44 1arkA9 GLN 32 HE21 -0.02 0.05 -0.08 -0.04 6.97 6.88 1arkA9 GLN 32 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.52 1arkA9 ALA 33 H 0.08 -0.04 0.18 -0.55 8.40 8.07 1arkA9 ALA 33 HA 0.06 -0.28 0.52 -0.75 4.34 3.89 1arkA9 ALA 33 HB3 0.01 0.02 -0.18 -0.04 1.41 1.22 1arkA9 ILE 34 H 0.07 0.07 0.20 -0.55 8.25 8.05 1arkA9 ILE 34 HA 0.04 0.27 0.84 -0.75 4.18 4.58 1arkA9 ILE 34 HB 0.09 0.29 -0.11 -0.04 1.89 2.11 1arkA9 ILE 34 HG12 0.06 -0.27 -0.33 -0.04 1.49 0.91 1arkA9 ILE 34 HG13 0.05 0.05 -0.11 -0.04 1.21 1.16 1arkA9 ILE 34 HG23 0.05 -0.01 0.01 -0.04 0.93 0.93 1arkA9 ILE 34 HD13 0.02 0.04 -0.17 -0.04 0.88 0.73 1arkA9 ASP 35 H 0.05 -0.09 -0.02 -0.55 8.40 7.79 1arkA9 ASP 35 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 1arkA9 ASP 35 HB2 0.04 -0.01 -0.36 -0.04 2.71 2.33 1arkA9 ASP 35 HB3 0.03 0.13 0.29 -0.04 2.70 3.11 1arkA9 GLU 36 H 0.04 0.80 0.23 -0.55 8.60 9.13 1arkA9 GLU 36 HA 0.03 0.04 0.69 -0.75 4.29 4.29 1arkA9 GLU 36 HB2 0.03 -0.00 0.12 -0.04 2.09 2.19 1arkA9 GLU 36 HB3 0.04 0.05 0.26 -0.04 1.99 2.30 1arkA9 GLU 36 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 1arkA9 GLU 36 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 1arkA9 GLY 37 H 0.05 0.12 0.03 -0.55 8.43 8.08 1arkA9 GLY 37 HA2 0.23 -0.06 0.31 -0.51 4.01 3.99 1arkA9 GLY 37 HA3 0.15 0.25 0.92 -0.51 4.01 4.82 1arkA9 TRP 38 H 0.01 -0.02 0.15 -0.55 7.97 7.56 1arkA9 TRP 38 HA 0.00 -0.11 0.51 -0.75 4.62 4.27 1arkA9 TRP 38 HB2 0.03 0.25 -0.43 -0.04 3.23 3.03 1arkA9 TRP 38 HB3 0.04 -0.04 0.14 -0.04 3.23 3.33 1arkA9 TRP 38 HD1 0.01 -0.04 -0.15 -0.04 7.22 6.99 1arkA9 TRP 38 HE1 -0.00 0.05 -0.02 -0.04 10.20 10.18 1arkA9 TRP 38 HE3 0.01 -0.02 -0.39 -0.04 7.59 7.15 1arkA9 TRP 38 HZ2 0.01 0.04 -0.02 -0.04 7.44 7.42 1arkA9 TRP 38 HZ3 0.06 0.04 -0.20 -0.04 7.13 6.99 1arkA9 TRP 38 HH2 0.14 -0.01 -0.04 -0.04 7.19 7.24 1arkA9 MET 39 H 0.32 0.37 0.41 -0.55 8.47 9.03 1arkA9 MET 39 HA 0.16 0.13 0.73 -0.75 4.52 4.78 1arkA9 MET 39 HB2 0.05 -0.03 0.13 -0.04 2.15 2.26 1arkA9 MET 39 HB3 0.06 -0.01 -0.13 -0.04 2.03 1.91 1arkA9 MET 39 HG2 0.00 -0.02 -0.36 -0.04 2.63 2.22 1arkA9 MET 39 HG3 0.08 -0.10 -0.06 -0.04 2.56 2.44 1arkA9 MET 39 HE3 0.01 0.04 -0.12 -0.04 2.10 1.99 1arkA9 TYR 40 H 0.16 0.02 0.23 -0.55 8.29 8.16 1arkA9 TYR 40 HA 0.05 0.53 1.16 -0.75 4.56 5.55 1arkA9 TYR 40 HB2 0.03 -0.03 -0.02 -0.04 3.06 3.00 1arkA9 TYR 40 HB3 -0.00 -0.11 0.11 -0.04 2.98 2.94 1arkA9 TYR 40 HD2 0.02 -0.07 -0.18 -0.04 7.15 6.89 1arkA9 TYR 40 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1arkA9 GLY 41 H -0.25 0.42 0.20 -0.55 8.43 8.26 1arkA9 GLY 41 HA2 -0.10 0.03 0.67 -0.51 4.01 4.10 1arkA9 GLY 41 HA3 -0.14 0.03 0.19 -0.51 4.01 3.57 1arkA9 THR 42 H -0.11 0.01 0.15 -0.55 8.28 7.78 1arkA9 THR 42 HA -0.07 0.40 0.88 -0.75 4.39 4.85 1arkA9 THR 42 HB -0.05 -0.05 -0.03 -0.04 4.32 4.15 1arkA9 THR 42 HG23 -0.02 0.03 -0.39 -0.04 1.22 0.80 1arkA9 VAL 43 H -0.01 0.39 0.13 -0.55 8.24 8.19 1arkA9 VAL 43 HA -0.01 0.23 0.72 -0.75 4.13 4.32 1arkA9 VAL 43 HB 0.03 -0.34 0.37 -0.04 2.12 2.14 1arkA9 VAL 43 HG13 0.07 -0.03 0.11 -0.04 0.97 1.07 1arkA9 VAL 43 HG23 0.09 0.05 0.04 -0.04 0.95 1.10 1arkA9 GLN 44 H -0.01 0.50 0.25 -0.55 8.47 8.66 1arkA9 GLN 44 HA -0.00 0.08 0.23 -0.75 4.36 3.91 1arkA9 GLN 44 HB2 0.00 -0.06 0.15 -0.04 2.15 2.21 1arkA9 GLN 44 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 1arkA9 GLN 44 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.31 1arkA9 GLN 44 HG3 -0.01 0.03 -0.11 -0.04 2.39 2.25 1arkA9 GLN 44 HE21 0.01 -0.02 -0.12 -0.04 6.97 6.79 1arkA9 GLN 44 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 1arkA9 ARG 45 H 0.02 -0.08 -0.36 -0.55 8.46 7.48 1arkA9 ARG 45 HA 0.02 0.12 0.40 -0.75 4.34 4.13 1arkA9 ARG 45 HB2 0.04 -0.03 0.12 -0.04 1.90 1.99 1arkA9 ARG 45 HB3 0.04 -0.19 0.18 -0.04 1.80 1.79 1arkA9 ARG 45 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.61 1arkA9 ARG 45 HG3 0.02 0.10 -0.09 -0.04 1.67 1.66 1arkA9 ARG 45 HD2 0.03 0.05 0.01 -0.04 3.22 3.26 1arkA9 ARG 45 HD3 0.04 -0.07 0.02 -0.04 3.22 3.17 1arkA9 THR 46 H 0.03 -0.08 0.03 -0.55 8.28 7.71 1arkA9 THR 46 HA 0.02 0.16 0.57 -0.75 4.39 4.38 1arkA9 THR 46 HB 0.02 0.06 0.02 -0.04 4.32 4.37 1arkA9 THR 46 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1arkA9 GLY 47 H 0.02 -0.16 0.18 -0.55 8.43 7.93 1arkA9 GLY 47 HA2 0.00 0.06 0.17 -0.51 4.01 3.73 1arkA9 GLY 47 HA3 0.01 0.25 0.87 -0.51 4.01 4.63 1arkA9 ARG 48 H 0.01 -0.11 0.22 -0.55 8.46 8.03 1arkA9 ARG 48 HA -0.00 0.22 0.75 -0.75 4.34 4.56 1arkA9 ARG 48 HB2 0.02 -0.13 0.20 -0.04 1.90 1.95 1arkA9 ARG 48 HB3 0.01 0.10 0.00 -0.04 1.80 1.87 1arkA9 ARG 48 HG2 0.02 -0.12 -0.16 -0.04 1.67 1.37 1arkA9 ARG 48 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1arkA9 ARG 48 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 1arkA9 ARG 48 HD3 0.01 0.10 -0.18 -0.04 3.22 3.10 1arkA9 THR 49 H -0.03 0.26 0.16 -0.55 8.28 8.12 1arkA9 THR 49 HA -0.17 0.33 1.08 -0.75 4.39 4.88 1arkA9 THR 49 HB -0.02 0.03 0.15 -0.04 4.32 4.44 1arkA9 THR 49 HG23 -0.14 -0.01 -0.20 -0.04 1.22 0.83 1arkA9 GLY 50 H -0.39 0.28 0.18 -0.55 8.43 7.95 1arkA9 GLY 50 HA2 -0.37 0.14 0.55 -0.51 4.01 3.81 1arkA9 GLY 50 HA3 -0.12 0.07 0.32 -0.51 4.01 3.77 1arkA9 MET 51 H 0.04 0.45 0.40 -0.55 8.47 8.81 1arkA9 MET 51 HA 0.28 0.31 0.82 -0.75 4.52 5.17 1arkA9 MET 51 HB2 0.02 0.13 0.11 -0.04 2.15 2.36 1arkA9 MET 51 HB3 0.22 -0.08 -0.01 -0.04 2.03 2.12 1arkA9 MET 51 HG2 0.28 -0.01 -0.01 -0.04 2.63 2.84 1arkA9 MET 51 HG3 -0.07 -0.01 0.01 -0.04 2.56 2.45 1arkA9 MET 51 HE3 0.03 0.01 -0.07 -0.04 2.10 2.03 1arkA9 LEU 52 H 0.29 0.81 0.46 -0.55 8.37 9.38 1arkA9 LEU 52 HA 0.26 0.19 0.87 -0.75 4.35 4.91 1arkA9 LEU 52 HB2 0.05 -0.04 -0.22 -0.04 1.64 1.40 1arkA9 LEU 52 HB3 0.02 0.05 -0.22 -0.04 1.64 1.44 1arkA9 LEU 52 HG 0.22 0.03 -0.11 -0.04 1.64 1.74 1arkA9 LEU 52 HD13 0.02 0.09 -0.44 -0.04 0.93 0.56 1arkA9 LEU 52 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.47 1arkA9 PRO 53 HA -1.13 0.06 0.52 -0.51 4.44 3.39 1arkA9 PRO 53 HB2 -0.67 0.00 0.05 -0.04 2.28 1.62 1arkA9 PRO 53 HB3 -1.39 0.10 0.09 -0.04 2.02 0.77 1arkA9 PRO 53 HG2 0.00 -0.04 0.15 -0.04 2.03 2.10 1arkA9 PRO 53 HG3 -1.46 0.09 0.06 -0.04 2.03 0.68 1arkA9 PRO 53 HD2 0.25 0.10 0.14 -0.04 3.68 4.13 1arkA9 PRO 53 HD3 -0.14 0.20 0.13 -0.04 3.65 3.80 1arkA9 ALA 54 H -0.39 0.15 0.28 -0.55 8.40 7.89 1arkA9 ALA 54 HA -0.04 0.09 0.36 -0.75 4.34 4.00 1arkA9 ALA 54 HB3 -0.06 0.00 0.08 -0.04 1.41 1.40 1arkA9 ASN 55 H -0.20 -0.06 -0.27 -0.55 8.53 7.45 1arkA9 ASN 55 HA 0.03 0.21 0.53 -0.75 4.76 4.78 1arkA9 ASN 55 HB2 -0.12 -0.13 0.08 -0.04 2.88 2.67 1arkA9 ASN 55 HB3 0.08 0.04 0.05 -0.04 2.79 2.92 1arkA9 ASN 55 HD21 -0.06 -0.05 0.02 -0.04 7.03 6.91 1arkA9 ASN 55 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1arkA9 TYR 56 H 0.13 0.22 -0.64 -0.55 8.29 7.45 1arkA9 TYR 56 HA 0.35 0.20 0.86 -0.75 4.56 5.21 1arkA9 TYR 56 HB2 -0.06 -0.01 0.11 -0.04 3.06 3.06 1arkA9 TYR 56 HB3 0.29 -0.04 0.02 -0.04 2.98 3.21 1arkA9 TYR 56 HD2 0.08 -0.03 -0.44 -0.04 7.15 6.72 1arkA9 TYR 56 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 1arkA9 VAL 57 H 0.16 0.23 0.14 -0.55 8.24 8.22 1arkA9 VAL 57 HA -0.01 0.00 0.62 -0.75 4.13 4.00 1arkA9 VAL 57 HB -0.05 0.01 -0.03 -0.04 2.12 2.01 1arkA9 VAL 57 HG13 -0.34 -0.03 -0.03 -0.04 0.97 0.53 1arkA9 VAL 57 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.82 1arkA9 GLU 58 H 0.03 0.40 0.28 -0.55 8.60 8.77 1arkA9 GLU 58 HA 0.07 0.04 0.47 -0.75 4.29 4.12 1arkA9 GLU 58 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.08 1arkA9 GLU 58 HB3 0.01 0.20 -0.26 -0.04 1.99 1.89 1arkA9 GLU 58 HG2 -0.07 0.03 -0.22 -0.04 2.34 2.04 1arkA9 GLU 58 HG3 -0.07 0.01 -0.11 -0.04 2.34 2.13 1arkA9 ALA 59 H -0.14 0.10 0.14 -0.55 8.40 7.96 1arkA9 ALA 59 HA -0.70 0.09 0.66 -0.75 4.34 3.63 1arkA9 ALA 59 HB3 -0.42 0.02 0.08 -0.04 1.41 1.05 1arkA9 ILE 60 H -0.27 0.26 0.04 -0.55 8.25 7.74 1arkA9 ILE 60 HA -0.11 0.20 0.65 -0.75 4.18 4.17 1arkA9 ILE 60 HB -0.08 -0.00 -0.01 -0.04 1.89 1.76 1arkA9 ILE 60 HG12 -0.11 -0.02 -0.21 -0.04 1.49 1.10 1arkA9 ILE 60 HG13 -0.11 0.07 -0.01 -0.04 1.21 1.11 1arkA9 ILE 60 HG23 -0.10 0.07 -0.36 -0.04 0.93 0.50 1arkA9 ILE 60 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73