============================================================================= 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 4.870 4.217 -9.692 -99.200 -91.000 TYR 10 0.840 0.322 -0.269 -21.969 -99.200 -91.000 TYR 12 0.840 -4.511 8.923 -22.139 -99.200 -91.000 PHE 22 1.000 1.484 8.622 -20.264 -99.200 -91.000 TRP 38 1.040 -8.195 8.180 -14.995 -99.200 -91.000 TRP6 38 1.020 -7.115 9.235 -16.858 -99.200 -91.000 TYR 40 0.840 -3.044 16.501 -11.211 -99.200 -91.000 TYR 56 0.840 -3.880 4.098 -21.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arkA4 THR 1 HA 0.01 -0.05 0.14 -0.75 4.39 3.74 1arkA4 THR 1 HB 0.00 -0.01 0.14 -0.04 4.32 4.40 1arkA4 THR 1 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 1arkA4 ALA 2 H 0.01 0.18 0.00 -0.55 8.40 8.06 1arkA4 ALA 2 HA 0.03 0.16 0.80 -0.75 4.34 4.57 1arkA4 ALA 2 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1arkA4 GLY 3 H 0.02 0.15 -0.17 -0.55 8.43 7.89 1arkA4 GLY 3 HA2 0.04 0.24 0.90 -0.51 4.01 4.69 1arkA4 GLY 3 HA3 0.02 -0.01 0.38 -0.51 4.01 3.89 1arkA4 LYS 4 H 0.07 0.09 -0.17 -0.55 8.42 7.86 1arkA4 LYS 4 HA 0.00 0.09 0.47 -0.75 4.32 4.14 1arkA4 LYS 4 HB2 0.07 -0.01 0.05 -0.04 1.87 1.93 1arkA4 LYS 4 HB3 -0.09 0.06 0.15 -0.04 1.79 1.86 1arkA4 LYS 4 HG2 -0.06 0.03 0.07 -0.04 1.46 1.45 1arkA4 LYS 4 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.31 1arkA4 LYS 4 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1arkA4 LYS 4 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 1arkA4 LYS 4 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.87 1arkA4 LYS 4 HE3 -0.14 0.03 0.05 -0.04 2.99 2.88 1arkA4 ILE 5 H -0.08 0.15 0.19 -0.55 8.25 7.96 1arkA4 ILE 5 HA 0.16 0.18 0.86 -0.75 4.18 4.63 1arkA4 ILE 5 HB 0.01 0.03 -0.11 -0.04 1.89 1.78 1arkA4 ILE 5 HG12 0.00 0.13 0.05 -0.04 1.49 1.64 1arkA4 ILE 5 HG13 0.06 -0.05 0.16 -0.04 1.21 1.34 1arkA4 ILE 5 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1arkA4 ILE 5 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1arkA4 PHE 6 H 0.19 0.24 0.23 -0.55 8.34 8.45 1arkA4 PHE 6 HA -0.06 0.13 0.96 -0.75 4.62 4.90 1arkA4 PHE 6 HB2 -0.07 0.18 0.06 -0.04 3.15 3.28 1arkA4 PHE 6 HB3 -0.10 -0.05 0.14 -0.04 3.06 3.01 1arkA4 PHE 6 HD2 -0.06 -0.04 -0.50 -0.04 7.28 6.65 1arkA4 PHE 6 HE2 -0.03 -0.04 -0.22 -0.04 7.38 7.05 1arkA4 PHE 6 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.13 1arkA4 ARG 7 H 0.07 0.51 0.31 -0.55 8.46 8.80 1arkA4 ARG 7 HA -0.05 0.11 0.67 -0.75 4.34 4.31 1arkA4 ARG 7 HB2 -0.06 -0.07 -0.54 -0.04 1.90 1.19 1arkA4 ARG 7 HB3 -0.07 0.00 -0.19 -0.04 1.80 1.49 1arkA4 ARG 7 HG2 -0.05 0.03 0.03 -0.04 1.67 1.64 1arkA4 ARG 7 HG3 -0.04 0.05 0.15 -0.04 1.67 1.79 1arkA4 ARG 7 HD2 -0.06 -0.06 -0.12 -0.04 3.22 2.94 1arkA4 ARG 7 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1arkA4 ALA 8 H -0.11 0.40 0.19 -0.55 8.40 8.34 1arkA4 ALA 8 HA -0.17 0.07 0.82 -0.75 4.34 4.31 1arkA4 ALA 8 HB3 -0.18 0.00 0.07 -0.04 1.41 1.26 1arkA4 MET 9 H -0.28 0.28 0.25 -0.55 8.47 8.17 1arkA4 MET 9 HA -0.20 0.15 0.78 -0.75 4.52 4.50 1arkA4 MET 9 HB2 -1.32 0.09 0.09 -0.04 2.15 0.98 1arkA4 MET 9 HB3 -0.55 -0.02 0.05 -0.04 2.03 1.47 1arkA4 MET 9 HG2 -0.23 -0.06 -0.31 -0.04 2.63 1.99 1arkA4 MET 9 HG3 -0.26 0.03 -0.08 -0.04 2.56 2.21 1arkA4 MET 9 HE3 -0.08 0.00 -0.05 -0.04 2.10 1.93 1arkA4 TYR 10 H -0.14 0.05 0.08 -0.55 8.29 7.74 1arkA4 TYR 10 HA 0.11 0.24 0.87 -0.75 4.56 5.03 1arkA4 TYR 10 HB2 0.35 -0.02 -0.07 -0.04 3.06 3.28 1arkA4 TYR 10 HB3 0.14 -0.01 0.08 -0.04 2.98 3.16 1arkA4 TYR 10 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.09 1arkA4 TYR 10 HE2 -0.08 0.04 -0.06 -0.04 6.85 6.71 1arkA4 ASP 11 H 0.29 0.19 0.07 -0.55 8.40 8.41 1arkA4 ASP 11 HA 0.16 0.23 0.98 -0.75 4.63 5.25 1arkA4 ASP 11 HB2 0.05 0.08 0.08 -0.04 2.71 2.87 1arkA4 ASP 11 HB3 0.11 -0.10 0.06 -0.04 2.70 2.73 1arkA4 TYR 12 H -0.17 0.28 0.10 -0.55 8.29 7.94 1arkA4 TYR 12 HA -0.23 0.07 0.53 -0.75 4.56 4.17 1arkA4 TYR 12 HB2 -0.67 -0.01 0.02 -0.04 3.06 2.35 1arkA4 TYR 12 HB3 -1.21 -0.04 0.13 -0.04 2.98 1.82 1arkA4 TYR 12 HD2 -0.50 0.05 0.01 -0.04 7.15 6.66 1arkA4 TYR 12 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1arkA4 MET 13 H -0.66 0.14 0.08 -0.55 8.47 7.48 1arkA4 MET 13 HA -0.39 0.15 0.85 -0.75 4.52 4.37 1arkA4 MET 13 HB2 -0.22 -0.04 0.14 -0.04 2.15 1.99 1arkA4 MET 13 HB3 -0.22 0.06 0.06 -0.04 2.03 1.89 1arkA4 MET 13 HG2 -0.16 0.04 -0.06 -0.04 2.63 2.40 1arkA4 MET 13 HG3 -0.11 0.03 -0.14 -0.04 2.56 2.30 1arkA4 MET 13 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01 1arkA4 ALA 14 H -0.52 0.15 -0.05 -0.55 8.40 7.43 1arkA4 ALA 14 HA -0.37 -0.08 0.28 -0.75 4.34 3.42 1arkA4 ALA 14 HB3 -0.12 0.02 -0.27 -0.04 1.41 1.00 1arkA4 ALA 15 H -0.06 0.00 0.20 -0.55 8.40 8.00 1arkA4 ALA 15 HA -0.08 0.22 0.75 -0.75 4.34 4.47 1arkA4 ALA 15 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1arkA4 ASP 16 H -0.04 0.01 0.10 -0.55 8.40 7.93 1arkA4 ASP 16 HA -0.03 0.26 0.75 -0.75 4.63 4.85 1arkA4 ASP 16 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 1arkA4 ASP 16 HB3 -0.04 0.14 -0.14 -0.04 2.70 2.62 1arkA4 ALA 17 H -0.02 0.18 0.14 -0.55 8.40 8.16 1arkA4 ALA 17 HA -0.01 0.17 0.40 -0.75 4.34 4.14 1arkA4 ALA 17 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1arkA4 ASP 18 H -0.01 -0.07 -0.53 -0.55 8.40 7.24 1arkA4 ASP 18 HA 0.03 0.04 0.36 -0.75 4.63 4.30 1arkA4 ASP 18 HB2 -0.05 -0.08 0.05 -0.04 2.71 2.60 1arkA4 ASP 18 HB3 -0.06 0.01 -0.06 -0.04 2.70 2.55 1arkA4 GLU 19 H 0.03 0.17 -0.25 -0.55 8.60 8.01 1arkA4 GLU 19 HA 0.01 0.01 0.96 -0.75 4.29 4.51 1arkA4 GLU 19 HB2 0.34 0.17 0.12 -0.04 2.09 2.68 1arkA4 GLU 19 HB3 0.34 -0.14 -0.19 -0.04 1.99 1.95 1arkA4 GLU 19 HG2 0.11 0.09 -0.02 -0.04 2.34 2.48 1arkA4 GLU 19 HG3 0.45 0.05 -0.04 -0.04 2.34 2.76 1arkA4 VAL 20 H 0.12 0.31 0.10 -0.55 8.24 8.23 1arkA4 VAL 20 HA 0.01 0.24 0.79 -0.75 4.13 4.42 1arkA4 VAL 20 HB 0.07 -0.09 0.04 -0.04 2.12 2.09 1arkA4 VAL 20 HG13 -0.00 0.02 -0.40 -0.04 0.97 0.55 1arkA4 VAL 20 HG23 0.17 0.01 -0.10 -0.04 0.95 0.99 1arkA4 SER 21 H 0.00 0.19 0.10 -0.55 8.46 8.20 1arkA4 SER 21 HA -0.31 0.14 0.93 -0.75 4.49 4.49 1arkA4 SER 21 HB2 -0.15 -0.01 -0.08 -0.04 3.95 3.66 1arkA4 SER 21 HB3 -0.08 -0.00 0.17 -0.04 3.93 3.97 1arkA4 PHE 22 H -0.91 0.20 0.17 -0.55 8.34 7.24 1arkA4 PHE 22 HA 0.01 0.15 0.93 -0.75 4.62 4.97 1arkA4 PHE 22 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1arkA4 PHE 22 HB3 0.02 -0.04 -0.11 -0.04 3.06 2.89 1arkA4 PHE 22 HD2 0.05 0.10 -0.33 -0.04 7.28 7.05 1arkA4 PHE 22 HE2 0.06 0.03 -0.06 -0.04 7.38 7.37 1arkA4 PHE 22 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 1arkA4 LYS 23 H 0.21 0.07 0.15 -0.55 8.42 8.29 1arkA4 LYS 23 HA 0.14 0.14 0.86 -0.75 4.32 4.71 1arkA4 LYS 23 HB2 0.09 -0.02 0.01 -0.04 1.87 1.90 1arkA4 LYS 23 HB3 0.08 0.02 0.06 -0.04 1.79 1.91 1arkA4 LYS 23 HG2 0.04 0.04 -0.06 -0.04 1.46 1.43 1arkA4 LYS 23 HG3 0.04 -0.06 -0.37 -0.04 1.46 1.03 1arkA4 LYS 23 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1arkA4 LYS 23 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1arkA4 LYS 23 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1arkA4 LYS 23 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1arkA4 ASP 24 H 0.12 0.09 -0.08 -0.55 8.40 7.97 1arkA4 ASP 24 HA 0.08 0.11 0.15 -0.75 4.63 4.22 1arkA4 ASP 24 HB2 0.11 -0.08 -0.31 -0.04 2.71 2.39 1arkA4 ASP 24 HB3 0.07 -0.07 0.09 -0.04 2.70 2.75 1arkA4 GLY 25 H 0.01 0.32 0.27 -0.55 8.43 8.48 1arkA4 GLY 25 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1arkA4 GLY 25 HA3 0.02 0.15 0.78 -0.51 4.01 4.45 1arkA4 ASP 26 H 0.05 0.25 -0.05 -0.55 8.40 8.09 1arkA4 ASP 26 HA 0.01 0.05 0.43 -0.75 4.63 4.37 1arkA4 ASP 26 HB2 0.07 -0.04 0.14 -0.04 2.71 2.84 1arkA4 ASP 26 HB3 0.04 0.06 0.14 -0.04 2.70 2.90 1arkA4 ALA 27 H -0.01 0.08 0.22 -0.55 8.40 8.15 1arkA4 ALA 27 HA -0.04 0.24 0.91 -0.75 4.34 4.70 1arkA4 ALA 27 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1arkA4 ILE 28 H -0.01 0.37 0.09 -0.55 8.25 8.15 1arkA4 ILE 28 HA -0.03 0.10 0.73 -0.75 4.18 4.24 1arkA4 ILE 28 HB -0.09 0.01 -0.08 -0.04 1.89 1.68 1arkA4 ILE 28 HG12 -0.07 -0.01 -0.20 -0.04 1.49 1.17 1arkA4 ILE 28 HG13 -0.14 -0.09 -0.94 -0.04 1.21 0.00 1arkA4 ILE 28 HG23 -0.08 0.09 -0.23 -0.04 0.93 0.66 1arkA4 ILE 28 HD13 -0.30 -0.00 -0.23 -0.04 0.88 0.31 1arkA4 ILE 29 H -0.00 0.15 0.09 -0.55 8.25 7.94 1arkA4 ILE 29 HA 0.05 0.13 0.48 -0.75 4.18 4.08 1arkA4 ILE 29 HB 0.02 0.00 0.16 -0.04 1.89 2.03 1arkA4 ILE 29 HG12 0.01 0.07 0.02 -0.04 1.49 1.55 1arkA4 ILE 29 HG13 -0.01 -0.16 -0.19 -0.04 1.21 0.81 1arkA4 ILE 29 HG23 0.01 0.00 0.03 -0.04 0.93 0.94 1arkA4 ILE 29 HD13 0.01 0.02 -0.23 -0.04 0.88 0.64 1arkA4 ASN 30 H 0.02 0.20 0.05 -0.55 8.53 8.25 1arkA4 ASN 30 HA -0.13 0.15 0.80 -0.75 4.76 4.83 1arkA4 ASN 30 HB2 0.04 0.04 -0.09 -0.04 2.88 2.84 1arkA4 ASN 30 HB3 0.02 0.03 0.21 -0.04 2.79 3.01 1arkA4 ASN 30 HD21 -0.24 0.01 -0.07 -0.04 7.03 6.69 1arkA4 ASN 30 HD22 -0.10 -0.03 -0.14 -0.04 7.74 7.43 1arkA4 VAL 31 H -0.04 0.16 -0.06 -0.55 8.24 7.75 1arkA4 VAL 31 HA 0.01 0.08 0.46 -0.75 4.13 3.93 1arkA4 VAL 31 HB 0.05 0.10 0.11 -0.04 2.12 2.34 1arkA4 VAL 31 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1arkA4 VAL 31 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 1arkA4 GLN 32 H 0.04 0.29 0.15 -0.55 8.47 8.41 1arkA4 GLN 32 HA -0.00 0.13 0.49 -0.75 4.36 4.22 1arkA4 GLN 32 HB2 0.00 0.03 -0.56 -0.04 2.15 1.58 1arkA4 GLN 32 HB3 -0.01 -0.07 -0.15 -0.04 2.02 1.75 1arkA4 GLN 32 HG2 -0.01 -0.01 0.11 -0.04 2.40 2.45 1arkA4 GLN 32 HG3 -0.01 0.10 0.14 -0.04 2.39 2.58 1arkA4 GLN 32 HE21 -0.01 0.05 -0.00 -0.04 6.97 6.97 1arkA4 GLN 32 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1arkA4 ALA 33 H -0.00 0.26 0.16 -0.55 8.40 8.27 1arkA4 ALA 33 HA 0.07 -0.05 1.03 -0.75 4.34 4.63 1arkA4 ALA 33 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1arkA4 ILE 34 H 0.07 0.11 0.17 -0.55 8.25 8.04 1arkA4 ILE 34 HA -0.02 0.12 0.48 -0.75 4.18 4.01 1arkA4 ILE 34 HB 0.07 -0.08 0.25 -0.04 1.89 2.09 1arkA4 ILE 34 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.43 1arkA4 ILE 34 HG13 -0.06 -0.01 -0.08 -0.04 1.21 1.02 1arkA4 ILE 34 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1arkA4 ILE 34 HD13 0.19 0.03 -0.04 -0.04 0.88 1.01 1arkA4 ASP 35 H 0.05 -0.03 0.16 -0.55 8.40 8.03 1arkA4 ASP 35 HA 0.02 0.14 0.41 -0.75 4.63 4.45 1arkA4 ASP 35 HB2 0.01 0.13 -0.49 -0.04 2.71 2.33 1arkA4 ASP 35 HB3 0.02 -0.06 -0.07 -0.04 2.70 2.55 1arkA4 GLU 36 H 0.07 0.04 0.16 -0.55 8.60 8.33 1arkA4 GLU 36 HA 0.06 0.21 0.73 -0.75 4.29 4.54 1arkA4 GLU 36 HB2 0.10 -0.13 0.17 -0.04 2.09 2.19 1arkA4 GLU 36 HB3 0.06 0.11 -0.16 -0.04 1.99 1.96 1arkA4 GLU 36 HG2 0.10 -0.16 -0.01 -0.04 2.34 2.23 1arkA4 GLU 36 HG3 0.18 0.17 -0.20 -0.04 2.34 2.45 1arkA4 GLY 37 H 0.12 0.11 0.13 -0.55 8.43 8.24 1arkA4 GLY 37 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 1arkA4 GLY 37 HA3 0.10 -0.04 0.39 -0.51 4.01 3.95 1arkA4 TRP 38 H 0.47 0.00 0.04 -0.55 7.97 7.93 1arkA4 TRP 38 HA 0.02 0.10 0.55 -0.75 4.62 4.54 1arkA4 TRP 38 HB2 0.03 -0.06 0.12 -0.04 3.23 3.28 1arkA4 TRP 38 HB3 0.04 0.06 -0.00 -0.04 3.23 3.28 1arkA4 TRP 38 HD1 0.02 -0.03 0.11 -0.04 7.22 7.27 1arkA4 TRP 38 HE1 0.01 0.05 0.03 -0.04 10.20 10.24 1arkA4 TRP 38 HE3 0.00 0.04 -0.31 -0.04 7.59 7.29 1arkA4 TRP 38 HZ2 -0.10 0.04 -0.02 -0.04 7.44 7.32 1arkA4 TRP 38 HZ3 0.02 0.07 -0.25 -0.04 7.13 6.93 1arkA4 TRP 38 HH2 -0.20 0.03 -0.06 -0.04 7.19 6.92 1arkA4 MET 39 H 0.07 0.37 0.35 -0.55 8.47 8.72 1arkA4 MET 39 HA 0.18 0.01 0.94 -0.75 4.52 4.90 1arkA4 MET 39 HB2 0.04 -0.07 0.22 -0.04 2.15 2.30 1arkA4 MET 39 HB3 0.02 0.22 -0.08 -0.04 2.03 2.16 1arkA4 MET 39 HG2 -0.03 -0.11 -0.22 -0.04 2.63 2.22 1arkA4 MET 39 HG3 -0.06 0.10 -0.10 -0.04 2.56 2.46 1arkA4 MET 39 HE3 -0.14 0.01 -0.07 -0.04 2.10 1.85 1arkA4 TYR 40 H 0.18 0.40 0.37 -0.55 8.29 8.68 1arkA4 TYR 40 HA 0.06 0.22 0.97 -0.75 4.56 5.06 1arkA4 TYR 40 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 1arkA4 TYR 40 HB3 0.01 -0.07 -0.02 -0.04 2.98 2.86 1arkA4 TYR 40 HD2 0.05 -0.06 -0.26 -0.04 7.15 6.84 1arkA4 TYR 40 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 1arkA4 GLY 41 H -0.13 0.60 0.26 -0.55 8.43 8.61 1arkA4 GLY 41 HA2 -0.02 0.05 0.76 -0.51 4.01 4.30 1arkA4 GLY 41 HA3 -0.07 0.04 0.20 -0.51 4.01 3.66 1arkA4 THR 42 H -0.01 0.13 0.04 -0.55 8.28 7.89 1arkA4 THR 42 HA 0.01 0.27 0.95 -0.75 4.39 4.87 1arkA4 THR 42 HB 0.01 -0.08 0.12 -0.04 4.32 4.33 1arkA4 THR 42 HG23 0.02 0.04 -0.30 -0.04 1.22 0.94 1arkA4 VAL 43 H 0.02 0.37 0.20 -0.55 8.24 8.28 1arkA4 VAL 43 HA -0.00 0.08 0.40 -0.75 4.13 3.86 1arkA4 VAL 43 HB 0.05 -0.18 0.14 -0.04 2.12 2.08 1arkA4 VAL 43 HG13 0.10 0.02 -0.01 -0.04 0.97 1.04 1arkA4 VAL 43 HG23 0.03 0.03 0.22 -0.04 0.95 1.19 1arkA4 GLN 44 H -0.00 0.49 0.37 -0.55 8.47 8.79 1arkA4 GLN 44 HA 0.01 0.15 0.55 -0.75 4.36 4.31 1arkA4 GLN 44 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 1arkA4 GLN 44 HB3 0.00 0.02 0.16 -0.04 2.02 2.16 1arkA4 GLN 44 HG2 0.00 0.13 0.01 -0.04 2.40 2.50 1arkA4 GLN 44 HG3 -0.00 -0.10 -0.14 -0.04 2.39 2.11 1arkA4 GLN 44 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1arkA4 GLN 44 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 1arkA4 ARG 45 H 0.02 -0.09 -0.46 -0.55 8.46 7.37 1arkA4 ARG 45 HA 0.02 0.21 0.70 -0.75 4.34 4.51 1arkA4 ARG 45 HB2 0.03 -0.04 0.09 -0.04 1.90 1.95 1arkA4 ARG 45 HB3 0.03 -0.14 0.17 -0.04 1.80 1.83 1arkA4 ARG 45 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 1arkA4 ARG 45 HG3 0.02 0.08 -0.08 -0.04 1.67 1.65 1arkA4 ARG 45 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 1arkA4 ARG 45 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1arkA4 THR 46 H 0.02 -0.07 0.08 -0.55 8.28 7.77 1arkA4 THR 46 HA 0.01 0.23 0.74 -0.75 4.39 4.62 1arkA4 THR 46 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 1arkA4 THR 46 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1arkA4 GLY 47 H 0.02 -0.04 0.02 -0.55 8.43 7.88 1arkA4 GLY 47 HA2 0.02 0.14 0.24 -0.51 4.01 3.90 1arkA4 GLY 47 HA3 0.02 0.18 0.71 -0.51 4.01 4.40 1arkA4 ARG 48 H 0.02 -0.13 0.09 -0.55 8.46 7.89 1arkA4 ARG 48 HA 0.02 0.19 0.68 -0.75 4.34 4.48 1arkA4 ARG 48 HB2 0.03 -0.12 0.10 -0.04 1.90 1.87 1arkA4 ARG 48 HB3 0.02 0.09 0.03 -0.04 1.80 1.90 1arkA4 ARG 48 HG2 0.02 0.11 -0.11 -0.04 1.67 1.64 1arkA4 ARG 48 HG3 0.02 -0.12 -0.20 -0.04 1.67 1.32 1arkA4 ARG 48 HD2 0.01 0.05 -0.00 -0.04 3.22 3.23 1arkA4 ARG 48 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1arkA4 THR 49 H 0.03 0.21 0.19 -0.55 8.28 8.16 1arkA4 THR 49 HA -0.00 0.20 1.00 -0.75 4.39 4.84 1arkA4 THR 49 HB 0.09 0.02 0.01 -0.04 4.32 4.40 1arkA4 THR 49 HG23 0.14 0.00 -0.14 -0.04 1.22 1.18 1arkA4 GLY 50 H -0.21 0.37 0.27 -0.55 8.43 8.31 1arkA4 GLY 50 HA2 -0.40 0.09 0.42 -0.51 4.01 3.61 1arkA4 GLY 50 HA3 -0.16 0.06 0.28 -0.51 4.01 3.68 1arkA4 MET 51 H -0.29 0.79 0.54 -0.55 8.47 8.96 1arkA4 MET 51 HA -0.24 0.21 0.61 -0.75 4.52 4.34 1arkA4 MET 51 HB2 0.07 0.28 0.11 -0.04 2.15 2.57 1arkA4 MET 51 HB3 0.31 -0.14 -0.15 -0.04 2.03 2.02 1arkA4 MET 51 HG2 0.44 0.02 0.03 -0.04 2.63 3.08 1arkA4 MET 51 HG3 0.40 -0.02 -0.03 -0.04 2.56 2.87 1arkA4 MET 51 HE3 0.13 0.00 -0.03 -0.04 2.10 2.17 1arkA4 LEU 52 H 0.17 0.69 0.40 -0.55 8.37 9.08 1arkA4 LEU 52 HA 0.09 0.17 0.89 -0.75 4.35 4.74 1arkA4 LEU 52 HB2 -0.04 0.00 -0.21 -0.04 1.64 1.35 1arkA4 LEU 52 HB3 -0.13 -0.01 -0.21 -0.04 1.64 1.26 1arkA4 LEU 52 HG 0.06 -0.01 -0.03 -0.04 1.64 1.63 1arkA4 LEU 52 HD13 0.09 0.02 -0.18 -0.04 0.93 0.82 1arkA4 LEU 52 HD23 -0.14 -0.01 -0.19 -0.04 0.89 0.51 1arkA4 PRO 53 HA -2.94 0.03 0.47 -0.51 4.44 1.49 1arkA4 PRO 53 HB2 -0.49 -0.02 -0.06 -0.04 2.28 1.66 1arkA4 PRO 53 HB3 -1.56 0.07 0.05 -0.04 2.02 0.54 1arkA4 PRO 53 HG2 -0.18 -0.02 0.09 -0.04 2.03 1.88 1arkA4 PRO 53 HG3 -1.33 0.07 0.03 -0.04 2.03 0.76 1arkA4 PRO 53 HD2 0.10 0.12 0.18 -0.04 3.68 4.04 1arkA4 PRO 53 HD3 -0.20 0.19 0.13 -0.04 3.65 3.73 1arkA4 ALA 54 H -0.92 0.13 0.14 -0.55 8.40 7.20 1arkA4 ALA 54 HA -0.19 0.15 0.41 -0.75 4.34 3.95 1arkA4 ALA 54 HB3 -0.16 0.02 -0.07 -0.04 1.41 1.16 1arkA4 ASN 55 H -0.25 -0.02 -0.27 -0.55 8.53 7.45 1arkA4 ASN 55 HA -0.05 0.22 0.58 -0.75 4.76 4.76 1arkA4 ASN 55 HB2 -0.03 -0.11 0.06 -0.04 2.88 2.76 1arkA4 ASN 55 HB3 -0.09 0.04 0.14 -0.04 2.79 2.84 1arkA4 ASN 55 HD21 -0.04 -0.14 -0.21 -0.04 7.03 6.61 1arkA4 ASN 55 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.68 1arkA4 TYR 56 H 0.03 0.16 -0.75 -0.55 8.29 7.18 1arkA4 TYR 56 HA 0.31 0.17 0.82 -0.75 4.56 5.11 1arkA4 TYR 56 HB2 -0.16 0.01 -0.03 -0.04 3.06 2.85 1arkA4 TYR 56 HB3 0.24 -0.03 -0.07 -0.04 2.98 3.07 1arkA4 TYR 56 HD2 0.02 -0.13 -0.25 -0.04 7.15 6.75 1arkA4 TYR 56 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.74 1arkA4 VAL 57 H 0.04 0.17 0.10 -0.55 8.24 8.00 1arkA4 VAL 57 HA -0.07 0.09 0.92 -0.75 4.13 4.32 1arkA4 VAL 57 HB -0.10 0.05 0.06 -0.04 2.12 2.08 1arkA4 VAL 57 HG13 -0.33 -0.03 -0.11 -0.04 0.97 0.47 1arkA4 VAL 57 HG23 -0.11 0.07 -0.07 -0.04 0.95 0.79 1arkA4 GLU 58 H 0.03 0.42 0.31 -0.55 8.60 8.82 1arkA4 GLU 58 HA 0.15 0.08 0.49 -0.75 4.29 4.25 1arkA4 GLU 58 HB2 -0.01 -0.10 0.16 -0.04 2.09 2.11 1arkA4 GLU 58 HB3 0.01 0.18 -0.22 -0.04 1.99 1.91 1arkA4 GLU 58 HG2 -0.08 -0.04 -0.24 -0.04 2.34 1.93 1arkA4 GLU 58 HG3 -0.06 0.02 -0.16 -0.04 2.34 2.10 1arkA4 ALA 59 H -0.07 0.10 0.16 -0.55 8.40 8.04 1arkA4 ALA 59 HA -0.85 0.19 0.81 -0.75 4.34 3.73 1arkA4 ALA 59 HB3 -0.49 0.01 0.10 -0.04 1.41 0.99 1arkA4 ILE 60 H -0.33 0.32 0.09 -0.55 8.25 7.78 1arkA4 ILE 60 HA -0.12 0.20 0.54 -0.75 4.18 4.05 1arkA4 ILE 60 HB -0.09 0.01 -0.02 -0.04 1.89 1.75 1arkA4 ILE 60 HG12 -0.14 0.00 -0.29 -0.04 1.49 1.02 1arkA4 ILE 60 HG13 -0.15 -0.01 -0.01 -0.04 1.21 1.00 1arkA4 ILE 60 HG23 -0.11 0.06 -0.39 -0.04 0.93 0.45 1arkA4 ILE 60 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.69