============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 2 0.900 28.478 21.324 14.851 -99.200 -91.000 PHE 9 1.000 24.273 19.361 39.374 -99.200 -91.000 TYR 10 0.840 21.988 13.183 44.677 -99.200 -91.000 PHE 19 1.000 19.747 12.551 32.124 -99.200 -91.000 PHE 21 1.000 20.896 14.171 26.081 -99.200 -91.000 PHE 23 1.000 24.726 20.688 18.829 -99.200 -91.000 PHE 29 1.000 16.839 16.511 27.310 -99.200 -91.000 HIS 30 0.900 15.752 21.581 33.301 -99.200 -91.000 TRP 40 1.040 11.302 19.795 25.154 -99.200 -91.000 TRP6 40 1.020 12.912 18.391 24.145 -99.200 -91.000 PHE 45 1.000 15.969 23.706 21.397 -99.200 -91.000 PHE 48 1.000 11.764 21.877 15.341 -99.200 -91.000 PHE 51 1.000 15.515 11.904 28.454 -99.200 -91.000 TYR 76 0.840 33.001 10.251 55.486 -99.200 -91.000 PHE 105 1.000 26.258 37.081 30.338 -99.200 -91.000 PHE 109 1.000 28.053 28.780 39.746 -99.200 -91.000 TRP 118 1.040 17.519 39.443 37.473 -99.200 -91.000 TRP6 118 1.020 19.326 40.576 36.457 -99.200 -91.000 PHE 134 1.000 23.136 25.734 40.311 -99.200 -91.000 HIS 140 0.900 35.999 18.474 34.233 -99.200 -91.000 PHE 142 1.000 28.259 22.212 38.390 -99.200 -91.000 PHE 145 1.000 23.973 31.652 30.378 -99.200 -91.000 HIS 146 0.900 19.211 33.634 37.973 -99.200 -91.000 TYR 147 0.840 18.334 34.547 30.366 -99.200 -91.000 PHE 150 1.000 16.540 46.666 30.876 -99.200 -91.000 PHE 157 1.000 19.334 52.557 41.239 -99.200 -91.000 TYR 158 0.840 16.848 47.838 35.990 -99.200 -91.000 HIS 164 0.900 29.609 29.533 45.249 -99.200 -91.000 TRP 165 1.040 27.474 27.859 51.063 -99.200 -91.000 TRP6 165 1.020 26.449 25.987 50.034 -99.200 -91.000 HIS 174 0.900 24.487 49.961 39.850 -99.200 -91.000 TRP 175 1.040 23.396 47.534 32.244 -99.200 -91.000 TRP6 175 1.020 21.293 48.512 31.777 -99.200 -91.000 PHE 177 1.000 19.753 54.597 28.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fseA1 GLU 4 HA -0.11 -0.01 0.14 -0.75 4.29 3.56 2fseA1 GLU 4 HB2 -0.12 -0.02 0.06 -0.04 2.09 1.98 2fseA1 GLU 4 HB3 -0.21 -0.02 0.06 -0.04 1.99 1.78 2fseA1 GLU 4 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.25 2fseA1 GLU 4 HG3 -0.11 -0.01 0.12 -0.04 2.34 2.29 2fseA1 HIS 5 H -0.13 0.12 0.09 -0.55 8.41 7.95 2fseA1 HIS 5 HA -0.21 0.09 0.60 -0.75 4.63 4.36 2fseA1 HIS 5 HB2 0.05 -0.02 0.01 -0.04 3.26 3.26 2fseA1 HIS 5 HB3 -0.43 -0.06 0.07 -0.04 3.20 2.75 2fseA1 HIS 5 HD2 0.06 -0.00 0.05 -0.04 6.97 7.03 2fseA1 HIS 5 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.73 2fseA1 VAL 6 H -0.34 0.11 0.24 -0.55 8.24 7.71 2fseA1 VAL 6 HA -0.03 0.22 0.91 -0.75 4.13 4.47 2fseA1 VAL 6 HB -0.12 -0.15 0.00 -0.04 2.12 1.81 2fseA1 VAL 6 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.85 2fseA1 VAL 6 HG23 -0.10 0.05 -0.22 -0.04 0.95 0.64 2fseA1 ILE 7 H -0.00 0.29 0.21 -0.55 8.25 8.20 2fseA1 ILE 7 HA 0.09 0.34 1.16 -0.75 4.18 5.02 2fseA1 ILE 7 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 2fseA1 ILE 7 HG12 0.51 0.04 -0.06 -0.04 1.49 1.94 2fseA1 ILE 7 HG13 0.25 -0.05 -0.20 -0.04 1.21 1.17 2fseA1 ILE 7 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2fseA1 ILE 7 HD13 0.16 0.00 -0.05 -0.04 0.88 0.96 2fseA1 ILE 8 H -0.13 0.60 0.36 -0.55 8.25 8.52 2fseA1 ILE 8 HA -0.19 0.20 1.03 -0.75 4.18 4.46 2fseA1 ILE 8 HB -0.11 -0.06 0.01 -0.04 1.89 1.69 2fseA1 ILE 8 HG12 -0.09 0.09 -0.08 -0.04 1.49 1.38 2fseA1 ILE 8 HG13 -0.08 -0.10 -0.70 -0.04 1.21 0.29 2fseA1 ILE 8 HG23 -0.12 0.00 -0.30 -0.04 0.93 0.47 2fseA1 ILE 8 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 2fseA1 GLN 9 H -0.33 0.23 0.09 -0.55 8.47 7.91 2fseA1 GLN 9 HA -0.73 0.20 0.83 -0.75 4.36 3.90 2fseA1 GLN 9 HB2 -0.66 -0.03 0.08 -0.04 2.15 1.50 2fseA1 GLN 9 HB3 -0.27 0.01 0.24 -0.04 2.02 1.96 2fseA1 GLN 9 HG2 -0.46 0.01 -0.12 -0.04 2.40 1.79 2fseA1 GLN 9 HG3 -0.41 -0.00 -0.06 -0.04 2.39 1.88 2fseA1 GLN 9 HE21 0.32 -0.00 -0.02 -0.04 6.97 7.23 2fseA1 GLN 9 HE22 0.12 0.01 -0.03 -0.04 7.69 7.74 2fseA1 ALA 10 H -0.28 0.48 0.19 -0.55 8.40 8.24 2fseA1 ALA 10 HA -0.11 0.13 0.83 -0.75 4.34 4.43 2fseA1 ALA 10 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.30 2fseA1 GLU 11 H -0.03 0.29 0.23 -0.55 8.60 8.55 2fseA1 GLU 11 HA -0.03 0.19 0.91 -0.75 4.29 4.60 2fseA1 GLU 11 HB2 0.08 0.04 0.07 -0.04 2.09 2.24 2fseA1 GLU 11 HB3 -0.17 -0.11 0.09 -0.04 1.99 1.76 2fseA1 GLU 11 HG2 -0.13 0.04 -0.08 -0.04 2.34 2.13 2fseA1 GLU 11 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 2fseA1 PHE 12 H -0.15 0.48 0.33 -0.55 8.34 8.45 2fseA1 PHE 12 HA 0.11 0.15 0.77 -0.75 4.62 4.90 2fseA1 PHE 12 HB2 0.15 0.05 0.06 -0.04 3.15 3.36 2fseA1 PHE 12 HB3 0.20 0.02 -0.21 -0.04 3.06 3.03 2fseA1 PHE 12 HD2 0.11 0.01 -0.33 -0.04 7.28 7.03 2fseA1 PHE 12 HE2 -0.01 0.08 -0.10 -0.04 7.38 7.31 2fseA1 PHE 12 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.19 2fseA1 TYR 13 H 0.33 0.31 0.20 -0.55 8.29 8.58 2fseA1 TYR 13 HA 0.05 0.29 0.97 -0.75 4.56 5.10 2fseA1 TYR 13 HB2 0.04 -0.03 -0.12 -0.04 3.06 2.91 2fseA1 TYR 13 HB3 0.06 0.01 -0.09 -0.04 2.98 2.92 2fseA1 TYR 13 HD2 0.02 -0.05 -0.16 -0.04 7.15 6.92 2fseA1 TYR 13 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 2fseA1 LEU 14 H -0.68 0.40 0.17 -0.55 8.37 7.72 2fseA1 LEU 14 HA 0.01 0.18 0.92 -0.75 4.35 4.70 2fseA1 LEU 14 HB2 -0.01 0.08 0.06 -0.04 1.64 1.72 2fseA1 LEU 14 HB3 0.02 -0.00 -0.20 -0.04 1.64 1.42 2fseA1 LEU 14 HG -0.04 0.03 -0.51 -0.04 1.64 1.08 2fseA1 LEU 14 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 2fseA1 LEU 14 HD23 -0.06 -0.05 -0.01 -0.04 0.89 0.72 2fseA1 ASN 15 H 0.01 0.28 0.18 -0.55 8.53 8.45 2fseA1 ASN 15 HA -0.01 0.02 0.67 -0.75 4.76 4.68 2fseA1 ASN 15 HB2 0.05 0.05 0.05 -0.04 2.88 2.98 2fseA1 ASN 15 HB3 0.05 0.05 0.07 -0.04 2.79 2.92 2fseA1 ASN 15 HD21 0.21 0.08 -0.01 -0.04 7.03 7.27 2fseA1 ASN 15 HD22 0.11 0.01 -0.03 -0.04 7.74 7.79 2fseA1 PRO 16 HA 0.03 0.08 0.39 -0.51 4.44 4.42 2fseA1 PRO 16 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 2fseA1 PRO 16 HB3 0.01 0.05 0.08 -0.04 2.02 2.13 2fseA1 PRO 16 HG2 -0.05 0.06 0.09 -0.04 2.03 2.09 2fseA1 PRO 16 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 2fseA1 PRO 16 HD2 -0.03 -0.02 0.16 -0.04 3.68 3.75 2fseA1 PRO 16 HD3 -0.06 0.25 0.64 -0.04 3.65 4.43 2fseA1 ASP 17 H 0.01 0.19 -0.12 -0.55 8.40 7.94 2fseA1 ASP 17 HA 0.04 0.05 0.31 -0.75 4.63 4.27 2fseA1 ASP 17 HB2 -0.02 0.01 -0.06 -0.04 2.71 2.60 2fseA1 ASP 17 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 2fseA1 GLN 18 H -0.11 0.24 -0.19 -0.55 8.47 7.86 2fseA1 GLN 18 HA -0.27 -0.03 0.28 -0.75 4.36 3.58 2fseA1 GLN 18 HB2 0.04 0.24 -0.02 -0.04 2.15 2.36 2fseA1 GLN 18 HB3 0.11 -0.11 0.27 -0.04 2.02 2.25 2fseA1 GLN 18 HG2 0.21 -0.09 0.04 -0.04 2.40 2.53 2fseA1 GLN 18 HG3 0.07 0.35 0.02 -0.04 2.39 2.79 2fseA1 GLN 18 HE21 0.07 -0.03 0.01 -0.04 6.97 6.98 2fseA1 GLN 18 HE22 0.11 -0.02 0.02 -0.04 7.69 7.76 2fseA1 SER 19 H -0.23 0.17 -0.10 -0.55 8.46 7.76 2fseA1 SER 19 HA -0.03 0.11 0.71 -0.75 4.49 4.52 2fseA1 SER 19 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 2fseA1 SER 19 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 2fseA1 GLY 20 H -0.01 0.19 0.23 -0.55 8.43 8.29 2fseA1 GLY 20 HA2 -0.09 0.28 1.12 -0.51 4.01 4.81 2fseA1 GLY 20 HA3 0.16 -0.02 0.31 -0.51 4.01 3.95 2fseA1 GLU 21 H -0.35 0.66 0.39 -0.55 8.60 8.75 2fseA1 GLU 21 HA -0.07 0.11 0.91 -0.75 4.29 4.48 2fseA1 GLU 21 HB2 -0.83 0.02 -0.25 -0.04 2.09 0.99 2fseA1 GLU 21 HB3 -0.97 -0.02 0.04 -0.04 1.99 1.00 2fseA1 GLU 21 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.23 2fseA1 GLU 21 HG3 -0.01 0.00 0.12 -0.04 2.34 2.41 2fseA1 PHE 22 H 0.16 0.23 0.23 -0.55 8.34 8.41 2fseA1 PHE 22 HA 0.01 0.20 0.90 -0.75 4.62 4.97 2fseA1 PHE 22 HB2 0.04 0.04 -0.12 -0.04 3.15 3.07 2fseA1 PHE 22 HB3 0.07 -0.08 0.14 -0.04 3.06 3.14 2fseA1 PHE 22 HD2 0.03 -0.04 -0.19 -0.04 7.28 7.04 2fseA1 PHE 22 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.20 2fseA1 PHE 22 HZ 0.32 0.01 -0.09 -0.04 7.32 7.51 2fseA1 MET 23 H -0.37 0.69 0.30 -0.55 8.47 8.54 2fseA1 MET 23 HA -0.24 0.06 0.82 -0.75 4.52 4.41 2fseA1 MET 23 HB2 -0.06 0.10 0.22 -0.04 2.15 2.37 2fseA1 MET 23 HB3 0.05 -0.07 -0.07 -0.04 2.03 1.90 2fseA1 MET 23 HG2 0.08 0.03 -0.10 -0.04 2.63 2.59 2fseA1 MET 23 HG3 -0.00 0.16 0.01 -0.04 2.56 2.68 2fseA1 MET 23 HE3 0.05 0.01 -0.15 -0.04 2.10 1.97 2fseA1 PHE 24 H -0.50 0.56 0.41 -0.55 8.34 8.26 2fseA1 PHE 24 HA -0.30 0.28 1.04 -0.75 4.62 4.89 2fseA1 PHE 24 HB2 -1.19 -0.04 0.16 -0.04 3.15 2.04 2fseA1 PHE 24 HB3 -0.19 -0.01 -0.03 -0.04 3.06 2.79 2fseA1 PHE 24 HD2 -0.25 -0.03 -0.25 -0.04 7.28 6.70 2fseA1 PHE 24 HE2 0.09 0.02 -0.09 -0.04 7.38 7.36 2fseA1 PHE 24 HZ 0.16 0.02 -0.06 -0.04 7.32 7.40 2fseA1 ASP 25 H -0.17 0.52 0.40 -0.55 8.40 8.61 2fseA1 ASP 25 HA 0.06 0.24 1.03 -0.75 4.63 5.20 2fseA1 ASP 25 HB2 -0.05 0.03 -0.13 -0.04 2.71 2.53 2fseA1 ASP 25 HB3 -0.05 -0.08 0.01 -0.04 2.70 2.54 2fseA1 PHE 26 H 0.17 0.95 0.28 -0.55 8.34 9.18 2fseA1 PHE 26 HA 0.00 0.39 1.25 -0.75 4.62 5.51 2fseA1 PHE 26 HB2 0.02 -0.05 -0.08 -0.04 3.15 3.00 2fseA1 PHE 26 HB3 0.02 0.01 0.13 -0.04 3.06 3.17 2fseA1 PHE 26 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 2fseA1 PHE 26 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 2fseA1 PHE 26 HZ -0.30 0.01 -0.04 -0.04 7.32 6.95 2fseA1 ASP 27 H -0.36 0.59 0.28 -0.55 8.40 8.36 2fseA1 ASP 27 HA -0.24 0.03 0.38 -0.75 4.63 4.05 2fseA1 ASP 27 HB2 -0.37 0.14 -0.21 -0.04 2.71 2.24 2fseA1 ASP 27 HB3 -0.14 0.03 0.25 -0.04 2.70 2.80 2fseA1 GLY 28 H -0.04 -0.02 -0.64 -0.55 8.43 7.19 2fseA1 GLY 28 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2fseA1 GLY 28 HA3 0.03 0.25 0.87 -0.51 4.01 4.65 2fseA1 ASP 29 H 0.10 0.47 -0.10 -0.55 8.40 8.32 2fseA1 ASP 29 HA 0.10 0.19 0.83 -0.75 4.63 5.00 2fseA1 ASP 29 HB2 0.17 0.03 0.03 -0.04 2.71 2.90 2fseA1 ASP 29 HB3 0.12 0.02 0.03 -0.04 2.70 2.83 2fseA1 GLU 30 H 0.11 0.15 0.15 -0.55 8.60 8.47 2fseA1 GLU 30 HA 0.09 0.19 0.88 -0.75 4.29 4.70 2fseA1 GLU 30 HB2 0.08 0.05 0.05 -0.04 2.09 2.23 2fseA1 GLU 30 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2fseA1 GLU 30 HG2 0.12 0.02 0.03 -0.04 2.34 2.48 2fseA1 GLU 30 HG3 0.19 -0.03 -0.09 -0.04 2.34 2.36 2fseA1 ILE 31 H 0.08 0.72 0.40 -0.55 8.25 8.90 2fseA1 ILE 31 HA 0.04 0.08 0.62 -0.75 4.18 4.16 2fseA1 ILE 31 HB 0.23 -0.04 0.09 -0.04 1.89 2.13 2fseA1 ILE 31 HG12 0.04 0.03 -0.09 -0.04 1.49 1.43 2fseA1 ILE 31 HG13 0.14 0.08 -0.16 -0.04 1.21 1.22 2fseA1 ILE 31 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.91 2fseA1 ILE 31 HD13 0.25 -0.00 -0.16 -0.04 0.88 0.93 2fseA1 PHE 32 H -0.12 0.27 0.32 -0.55 8.34 8.26 2fseA1 PHE 32 HA 0.06 0.19 0.58 -0.75 4.62 4.70 2fseA1 PHE 32 HB2 -0.62 0.07 -0.05 -0.04 3.15 2.52 2fseA1 PHE 32 HB3 -0.29 0.08 -0.35 -0.04 3.06 2.46 2fseA1 PHE 32 HD2 -0.29 0.03 -0.33 -0.04 7.28 6.65 2fseA1 PHE 32 HE2 -0.99 0.02 -0.20 -0.04 7.38 6.17 2fseA1 PHE 32 HZ -1.84 0.02 -0.16 -0.04 7.32 5.30 2fseA1 HIS 33 H -0.11 0.51 0.39 -0.55 8.41 8.65 2fseA1 HIS 33 HA -0.08 0.25 1.00 -0.75 4.63 5.04 2fseA1 HIS 33 HB2 0.05 0.08 0.17 -0.04 3.26 3.52 2fseA1 HIS 33 HB3 0.01 0.00 -0.05 -0.04 3.20 3.12 2fseA1 HIS 33 HD2 0.07 -0.01 -0.07 -0.04 6.97 6.91 2fseA1 HIS 33 HE1 0.05 -0.01 -0.07 -0.04 7.75 7.67 2fseA1 VAL 34 H 0.26 0.49 0.31 -0.55 8.24 8.75 2fseA1 VAL 34 HA 0.02 0.14 1.07 -0.75 4.13 4.60 2fseA1 VAL 34 HB 0.14 -0.05 0.12 -0.04 2.12 2.29 2fseA1 VAL 34 HG13 0.04 0.02 -0.29 -0.04 0.97 0.70 2fseA1 VAL 34 HG23 0.25 -0.01 -0.12 -0.04 0.95 1.03 2fseA1 ASP 35 H -0.04 0.42 0.19 -0.55 8.40 8.42 2fseA1 ASP 35 HA 0.14 0.04 0.52 -0.75 4.63 4.57 2fseA1 ASP 35 HB2 -0.01 0.06 -0.01 -0.04 2.71 2.71 2fseA1 ASP 35 HB3 0.01 -0.13 0.03 -0.04 2.70 2.57 2fseA1 MET 36 H 0.09 0.21 0.25 -0.55 8.47 8.46 2fseA1 MET 36 HA 0.04 0.10 0.36 -0.75 4.52 4.26 2fseA1 MET 36 HB2 0.06 -0.11 0.24 -0.04 2.15 2.29 2fseA1 MET 36 HB3 0.05 0.05 0.09 -0.04 2.03 2.18 2fseA1 MET 36 HG2 0.08 0.00 0.27 -0.04 2.63 2.94 2fseA1 MET 36 HG3 0.06 0.09 0.19 -0.04 2.56 2.86 2fseA1 MET 36 HE3 0.08 -0.06 -0.18 -0.04 2.10 1.90 2fseA1 ALA 37 H 0.05 0.11 0.07 -0.55 8.40 8.08 2fseA1 ALA 37 HA 0.03 0.11 0.36 -0.75 4.34 4.09 2fseA1 ALA 37 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 2fseA1 LYS 38 H 0.03 0.01 -0.21 -0.55 8.42 7.69 2fseA1 LYS 38 HA 0.01 0.10 0.39 -0.75 4.32 4.07 2fseA1 LYS 38 HB2 0.01 -0.08 -0.04 -0.04 1.87 1.73 2fseA1 LYS 38 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2fseA1 LYS 38 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 2fseA1 LYS 38 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 2fseA1 LYS 38 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 2fseA1 LYS 38 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2fseA1 LYS 38 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 2fseA1 LYS 38 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2fseA1 LYS 39 H 0.02 0.26 -0.92 -0.55 8.42 7.22 2fseA1 LYS 39 HA -0.00 0.02 0.35 -0.75 4.32 3.93 2fseA1 LYS 39 HB2 -0.00 0.11 -0.24 -0.04 1.87 1.70 2fseA1 LYS 39 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 2fseA1 LYS 39 HG2 -0.03 -0.14 0.12 -0.04 1.46 1.37 2fseA1 LYS 39 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.48 2fseA1 LYS 39 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2fseA1 LYS 39 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 2fseA1 LYS 39 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2fseA1 LYS 39 HE3 0.00 0.19 0.01 -0.04 2.99 3.16 2fseA1 GLU 40 H -0.01 0.06 -0.41 -0.55 8.60 7.69 2fseA1 GLU 40 HA -0.04 0.16 0.96 -0.75 4.29 4.61 2fseA1 GLU 40 HB2 -0.03 -0.12 0.20 -0.04 2.09 2.10 2fseA1 GLU 40 HB3 -0.02 0.16 -0.06 -0.04 1.99 2.02 2fseA1 GLU 40 HG2 -0.01 -0.13 -0.13 -0.04 2.34 2.03 2fseA1 GLU 40 HG3 -0.04 0.03 -0.21 -0.04 2.34 2.08 2fseA1 THR 41 H -0.09 0.20 0.21 -0.55 8.28 8.05 2fseA1 THR 41 HA -0.16 0.16 0.93 -0.75 4.39 4.57 2fseA1 THR 41 HB -0.30 0.01 0.13 -0.04 4.32 4.12 2fseA1 THR 41 HG23 -1.14 -0.01 -0.23 -0.04 1.22 -0.20 2fseA1 VAL 42 H -0.38 0.74 0.37 -0.55 8.24 8.41 2fseA1 VAL 42 HA -0.16 0.20 1.09 -0.75 4.13 4.51 2fseA1 VAL 42 HB -0.93 -0.05 0.14 -0.04 2.12 1.23 2fseA1 VAL 42 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 2fseA1 VAL 42 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.60 2fseA1 TRP 43 H 0.16 0.17 0.09 -0.55 7.97 7.85 2fseA1 TRP 43 HA 0.25 0.20 0.74 -0.75 4.62 5.06 2fseA1 TRP 43 HB2 0.09 -0.02 -0.05 -0.04 3.23 3.20 2fseA1 TRP 43 HB3 0.29 0.03 -0.01 -0.04 3.23 3.50 2fseA1 TRP 43 HD1 0.01 0.03 0.03 -0.04 7.22 7.24 2fseA1 TRP 43 HE1 -0.04 0.06 -0.03 -0.04 10.20 10.15 2fseA1 TRP 43 HE3 0.23 0.14 -0.07 -0.04 7.59 7.85 2fseA1 TRP 43 HZ2 -0.13 -0.02 -0.38 -0.04 7.44 6.88 2fseA1 TRP 43 HZ3 -0.07 0.00 -0.18 -0.04 7.13 6.84 2fseA1 TRP 43 HH2 -0.23 -0.02 -0.29 -0.04 7.19 6.62 2fseA1 ARG 44 H 0.58 0.56 0.23 -0.55 8.46 9.28 2fseA1 ARG 44 HA 0.22 0.04 0.35 -0.75 4.34 4.20 2fseA1 ARG 44 HB2 0.33 0.03 -0.03 -0.04 1.90 2.19 2fseA1 ARG 44 HB3 0.56 -0.01 0.13 -0.04 1.80 2.43 2fseA1 ARG 44 HG2 0.17 0.03 0.03 -0.04 1.67 1.87 2fseA1 ARG 44 HG3 0.10 -0.05 -0.06 -0.04 1.67 1.62 2fseA1 ARG 44 HD2 0.13 0.00 0.07 -0.04 3.22 3.39 2fseA1 ARG 44 HD3 0.14 -0.04 0.01 -0.04 3.22 3.29 2fseA1 LEU 45 H 0.24 0.13 -0.18 -0.55 8.37 8.01 2fseA1 LEU 45 HA -0.16 0.22 0.83 -0.75 4.35 4.48 2fseA1 LEU 45 HB2 -1.89 -0.09 0.13 -0.04 1.64 -0.24 2fseA1 LEU 45 HB3 -0.54 -0.05 0.04 -0.04 1.64 1.05 2fseA1 LEU 45 HG -0.29 0.01 -0.17 -0.04 1.64 1.15 2fseA1 LEU 45 HD13 -0.36 0.01 -0.02 -0.04 0.93 0.52 2fseA1 LEU 45 HD23 -0.14 0.10 -0.05 -0.04 0.89 0.77 2fseA1 GLU 46 H -0.08 0.26 0.08 -0.55 8.60 8.31 2fseA1 GLU 46 HA 0.00 0.06 0.32 -0.75 4.29 3.92 2fseA1 GLU 46 HB2 -0.08 0.00 0.13 -0.04 2.09 2.10 2fseA1 GLU 46 HB3 -0.08 0.04 -0.02 -0.04 1.99 1.89 2fseA1 GLU 46 HG2 0.01 0.04 0.07 -0.04 2.34 2.41 2fseA1 GLU 46 HG3 -0.02 0.04 0.05 -0.04 2.34 2.36 2fseA1 GLU 47 H -0.22 0.06 -0.41 -0.55 8.60 7.49 2fseA1 GLU 47 HA -0.23 0.07 0.35 -0.75 4.29 3.73 2fseA1 GLU 47 HB2 0.10 0.06 0.00 -0.04 2.09 2.20 2fseA1 GLU 47 HB3 -0.10 0.01 0.05 -0.04 1.99 1.91 2fseA1 GLU 47 HG2 -0.40 -0.07 -0.03 -0.04 2.34 1.80 2fseA1 GLU 47 HG3 -0.23 0.03 -0.09 -0.04 2.34 2.01 2fseA1 PHE 48 H -0.32 0.35 -0.14 -0.55 8.34 7.68 2fseA1 PHE 48 HA 0.03 0.04 0.33 -0.75 4.62 4.27 2fseA1 PHE 48 HB2 -0.08 0.03 0.11 -0.04 3.15 3.17 2fseA1 PHE 48 HB3 -0.24 -0.01 -0.00 -0.04 3.06 2.76 2fseA1 PHE 48 HD2 0.21 -0.04 0.09 -0.04 7.28 7.50 2fseA1 PHE 48 HE2 0.08 0.07 0.04 -0.04 7.38 7.52 2fseA1 PHE 48 HZ 0.07 0.04 -0.02 -0.04 7.32 7.37 2fseA1 GLY 49 H -0.62 0.27 -0.29 -0.55 8.43 7.24 2fseA1 GLY 49 HA2 -1.75 0.04 0.35 -0.51 4.01 2.14 2fseA1 GLY 49 HA3 -0.73 0.04 0.31 -0.51 4.01 3.12 2fseA1 ARG 50 H -0.41 0.27 -0.03 -0.55 8.46 7.74 2fseA1 ARG 50 HA -0.26 0.01 0.40 -0.75 4.34 3.74 2fseA1 ARG 50 HB2 -0.77 0.09 0.06 -0.04 1.90 1.24 2fseA1 ARG 50 HB3 -0.39 -0.04 0.10 -0.04 1.80 1.43 2fseA1 ARG 50 HG2 -0.23 -0.03 0.05 -0.04 1.67 1.43 2fseA1 ARG 50 HG3 -0.29 0.02 0.11 -0.04 1.67 1.48 2fseA1 ARG 50 HD2 -0.41 0.01 0.04 -0.04 3.22 2.83 2fseA1 ARG 50 HD3 -0.24 -0.01 0.01 -0.04 3.22 2.93 2fseA1 PHE 51 H -0.34 0.19 -0.67 -0.55 8.34 6.97 2fseA1 PHE 51 HA -0.12 0.08 0.72 -0.75 4.62 4.54 2fseA1 PHE 51 HB2 -0.17 0.10 0.15 -0.04 3.15 3.19 2fseA1 PHE 51 HB3 -0.11 -0.09 0.01 -0.04 3.06 2.82 2fseA1 PHE 51 HD2 -0.03 -0.03 -0.21 -0.04 7.28 6.96 2fseA1 PHE 51 HE2 -0.04 -0.06 -0.08 -0.04 7.38 7.15 2fseA1 PHE 51 HZ -0.04 -0.03 -0.05 -0.04 7.32 7.16 2fseA1 ALA 52 H -0.45 0.46 0.22 -0.55 8.40 8.08 2fseA1 ALA 52 HA -0.02 0.18 0.90 -0.75 4.34 4.64 2fseA1 ALA 52 HB3 -0.12 -0.06 -0.02 -0.04 1.41 1.17 2fseA1 SER 53 H 0.22 0.27 0.18 -0.55 8.46 8.59 2fseA1 SER 53 HA 0.43 0.09 0.58 -0.75 4.49 4.84 2fseA1 SER 53 HB2 0.06 -0.07 -0.03 -0.04 3.95 3.87 2fseA1 SER 53 HB3 0.08 0.18 -0.11 -0.04 3.93 4.04 2fseA1 PHE 54 H 0.06 0.25 0.09 -0.55 8.34 8.19 2fseA1 PHE 54 HA -0.14 0.13 0.61 -0.75 4.62 4.46 2fseA1 PHE 54 HB2 -0.71 0.11 -0.21 -0.04 3.15 2.30 2fseA1 PHE 54 HB3 -0.77 -0.05 -0.09 -0.04 3.06 2.10 2fseA1 PHE 54 HD2 -0.22 -0.00 -0.18 -0.04 7.28 6.84 2fseA1 PHE 54 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.14 2fseA1 PHE 54 HZ -0.27 -0.02 -0.15 -0.04 7.32 6.84 2fseA1 GLU 55 H -0.63 0.22 0.05 -0.55 8.60 7.68 2fseA1 GLU 55 HA -0.32 0.10 0.57 -0.75 4.29 3.88 2fseA1 GLU 55 HB2 -0.26 0.07 0.11 -0.04 2.09 1.98 2fseA1 GLU 55 HB3 -0.44 0.00 0.20 -0.04 1.99 1.72 2fseA1 GLU 55 HG2 -0.24 -0.16 -0.08 -0.04 2.34 1.82 2fseA1 GLU 55 HG3 -0.17 0.08 0.04 -0.04 2.34 2.25 2fseA1 ALA 56 H -0.27 0.31 0.25 -0.55 8.40 8.15 2fseA1 ALA 56 HA -0.11 0.02 0.26 -0.75 4.34 3.76 2fseA1 ALA 56 HB3 -0.05 0.05 -0.07 -0.04 1.41 1.30 2fseA1 GLN 57 H -0.17 0.13 -0.10 -0.55 8.47 7.79 2fseA1 GLN 57 HA -0.08 0.11 0.35 -0.75 4.36 3.98 2fseA1 GLN 57 HB2 -0.11 -0.04 0.08 -0.04 2.15 2.03 2fseA1 GLN 57 HB3 -0.08 0.03 -0.03 -0.04 2.02 1.90 2fseA1 GLN 57 HG2 -0.06 0.04 0.08 -0.04 2.40 2.43 2fseA1 GLN 57 HG3 -0.07 0.03 0.09 -0.04 2.39 2.39 2fseA1 GLN 57 HE21 -0.04 0.01 0.02 -0.04 6.97 6.92 2fseA1 GLN 57 HE22 -0.04 0.04 0.04 -0.04 7.69 7.68 2fseA1 GLY 58 H -0.24 0.22 -0.43 -0.55 8.43 7.44 2fseA1 GLY 58 HA2 -0.09 0.05 0.33 -0.51 4.01 3.80 2fseA1 GLY 58 HA3 -0.14 0.08 0.25 -0.51 4.01 3.69 2fseA1 ALA 59 H -0.20 0.52 -0.24 -0.55 8.40 7.94 2fseA1 ALA 59 HA -0.66 0.03 0.44 -0.75 4.34 3.40 2fseA1 ALA 59 HB3 -0.50 0.02 0.03 -0.04 1.41 0.92 2fseA1 LEU 60 H -0.10 0.36 -0.12 -0.55 8.37 7.96 2fseA1 LEU 60 HA -0.01 -0.01 0.27 -0.75 4.35 3.85 2fseA1 LEU 60 HB2 -0.04 0.17 0.08 -0.04 1.64 1.81 2fseA1 LEU 60 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2fseA1 LEU 60 HG -0.05 0.07 0.03 -0.04 1.64 1.65 2fseA1 LEU 60 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 2fseA1 LEU 60 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2fseA1 ALA 61 H -0.05 0.24 -0.57 -0.55 8.40 7.48 2fseA1 ALA 61 HA -0.02 0.04 0.41 -0.75 4.34 4.02 2fseA1 ALA 61 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 2fseA1 ASN 62 H 0.03 0.36 0.00 -0.55 8.53 8.38 2fseA1 ASN 62 HA 0.06 -0.01 0.36 -0.75 4.76 4.42 2fseA1 ASN 62 HB2 0.25 0.10 0.14 -0.04 2.88 3.32 2fseA1 ASN 62 HB3 0.20 -0.01 0.03 -0.04 2.79 2.96 2fseA1 ASN 62 HD21 0.24 -0.01 0.01 -0.04 7.03 7.23 2fseA1 ASN 62 HD22 0.28 0.00 0.02 -0.04 7.74 8.00 2fseA1 ILE 63 H 0.08 0.45 -0.26 -0.55 8.25 7.98 2fseA1 ILE 63 HA 0.07 0.01 0.32 -0.75 4.18 3.83 2fseA1 ILE 63 HB 0.04 0.16 0.02 -0.04 1.89 2.07 2fseA1 ILE 63 HG12 0.14 0.00 -0.12 -0.04 1.49 1.47 2fseA1 ILE 63 HG13 0.20 0.00 -0.07 -0.04 1.21 1.29 2fseA1 ILE 63 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 2fseA1 ILE 63 HD13 0.11 -0.02 -0.26 -0.04 0.88 0.67 2fseA1 ALA 64 H -0.02 0.51 -0.26 -0.55 8.40 8.08 2fseA1 ALA 64 HA -0.14 -0.01 0.42 -0.75 4.34 3.86 2fseA1 ALA 64 HB3 -0.04 0.06 0.16 -0.04 1.41 1.55 2fseA1 VAL 65 H -0.02 0.48 0.00 -0.55 8.24 8.15 2fseA1 VAL 65 HA -0.03 0.00 0.40 -0.75 4.13 3.74 2fseA1 VAL 65 HB 0.01 0.12 0.09 -0.04 2.12 2.30 2fseA1 VAL 65 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2fseA1 VAL 65 HG23 0.00 0.04 0.00 -0.04 0.95 0.96 2fseA1 ASP 66 H -0.02 0.69 -0.27 -0.55 8.40 8.25 2fseA1 ASP 66 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 2fseA1 ASP 66 HB2 -0.00 0.15 0.23 -0.04 2.71 3.04 2fseA1 ASP 66 HB3 0.08 -0.08 -0.05 -0.04 2.70 2.62 2fseA1 LYS 67 H -0.31 0.85 0.03 -0.55 8.42 8.43 2fseA1 LYS 67 HA -0.49 -0.05 0.30 -0.75 4.32 3.34 2fseA1 LYS 67 HB2 -1.23 -0.01 0.09 -0.04 1.87 0.68 2fseA1 LYS 67 HB3 -0.35 0.19 0.19 -0.04 1.79 1.78 2fseA1 LYS 67 HG2 -0.15 -0.03 -0.30 -0.04 1.46 0.94 2fseA1 LYS 67 HG3 -0.28 -0.05 -0.01 -0.04 1.46 1.08 2fseA1 LYS 67 HD2 -0.17 -0.00 -0.01 -0.04 1.69 1.46 2fseA1 LYS 67 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 2fseA1 LYS 67 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2fseA1 LYS 67 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2fseA1 ALA 68 H -0.11 0.47 -0.33 -0.55 8.40 7.88 2fseA1 ALA 68 HA -0.04 0.02 0.58 -0.75 4.34 4.15 2fseA1 ALA 68 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2fseA1 ASN 69 H -0.03 0.95 0.15 -0.55 8.53 9.05 2fseA1 ASN 69 HA -0.01 -0.04 0.39 -0.75 4.76 4.34 2fseA1 ASN 69 HB2 0.00 0.10 0.20 -0.04 2.88 3.14 2fseA1 ASN 69 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 2fseA1 ASN 69 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2fseA1 ASN 69 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2fseA1 LEU 70 H -0.00 0.53 -0.55 -0.55 8.37 7.81 2fseA1 LEU 70 HA 0.02 0.02 0.47 -0.75 4.35 4.11 2fseA1 LEU 70 HB2 0.11 0.04 0.04 -0.04 1.64 1.79 2fseA1 LEU 70 HB3 0.08 0.17 0.14 -0.04 1.64 1.99 2fseA1 LEU 70 HG 0.06 -0.02 -0.18 -0.04 1.64 1.46 2fseA1 LEU 70 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 2fseA1 LEU 70 HD23 0.24 0.00 -0.08 -0.04 0.89 1.01 2fseA1 GLU 71 H 0.00 0.50 0.07 -0.55 8.60 8.63 2fseA1 GLU 71 HA -0.03 -0.04 0.33 -0.75 4.29 3.79 2fseA1 GLU 71 HB2 -0.01 0.10 0.29 -0.04 2.09 2.42 2fseA1 GLU 71 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 2fseA1 GLU 71 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2fseA1 GLU 71 HG3 0.02 -0.06 0.09 -0.04 2.34 2.35 2fseA1 ILE 72 H -0.02 0.63 -0.46 -0.55 8.25 7.85 2fseA1 ILE 72 HA -0.03 -0.00 0.43 -0.75 4.18 3.82 2fseA1 ILE 72 HB -0.02 0.14 0.14 -0.04 1.89 2.11 2fseA1 ILE 72 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.37 2fseA1 ILE 72 HG13 -0.02 0.18 -0.05 -0.04 1.21 1.29 2fseA1 ILE 72 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.77 2fseA1 ILE 72 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 2fseA1 MET 73 H -0.03 0.55 0.06 -0.55 8.47 8.50 2fseA1 MET 73 HA -0.04 -0.03 0.45 -0.75 4.52 4.15 2fseA1 MET 73 HB2 -0.02 0.09 0.25 -0.04 2.15 2.43 2fseA1 MET 73 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.93 2fseA1 MET 73 HG2 -0.01 0.12 0.14 -0.04 2.63 2.84 2fseA1 MET 73 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.53 2fseA1 MET 73 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2fseA1 THR 74 H -0.07 0.95 -0.06 -0.55 8.28 8.55 2fseA1 THR 74 HA -0.14 0.02 0.26 -0.75 4.39 3.78 2fseA1 THR 74 HB -0.17 0.13 -0.02 -0.04 4.32 4.21 2fseA1 THR 74 HG23 -0.26 -0.02 -0.03 -0.04 1.22 0.87 2fseA1 LYS 75 H -0.16 0.34 -0.91 -0.55 8.42 7.13 2fseA1 LYS 75 HA -0.52 0.06 0.81 -0.75 4.32 3.92 2fseA1 LYS 75 HB2 -0.13 0.12 0.11 -0.04 1.87 1.93 2fseA1 LYS 75 HB3 -0.07 0.12 0.24 -0.04 1.79 2.04 2fseA1 LYS 75 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.31 2fseA1 LYS 75 HG3 0.06 -0.04 0.05 -0.04 1.46 1.50 2fseA1 LYS 75 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2fseA1 LYS 75 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 2fseA1 LYS 75 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2fseA1 LYS 75 HE3 0.08 -0.02 0.00 -0.04 2.99 3.01 2fseA1 ARG 76 H -0.05 0.39 0.18 -0.55 8.46 8.43 2fseA1 ARG 76 HA 0.00 0.08 0.56 -0.75 4.34 4.23 2fseA1 ARG 76 HB2 -0.00 -0.02 0.25 -0.04 1.90 2.09 2fseA1 ARG 76 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 2fseA1 ARG 76 HG2 -0.03 0.13 0.13 -0.04 1.67 1.86 2fseA1 ARG 76 HG3 -0.02 0.03 0.00 -0.04 1.67 1.64 2fseA1 ARG 76 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.20 2fseA1 ARG 76 HD3 -0.01 -0.03 0.06 -0.04 3.22 3.20 2fseA1 SER 77 H -0.06 0.17 -1.00 -0.55 8.46 7.02 2fseA1 SER 77 HA -0.00 0.14 0.73 -0.75 4.49 4.60 2fseA1 SER 77 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.89 2fseA1 SER 77 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.85 2fseA1 ASN 78 H 0.04 0.43 0.07 -0.55 8.53 8.53 2fseA1 ASN 78 HA 0.18 0.04 0.36 -0.75 4.76 4.58 2fseA1 ASN 78 HB2 0.05 -0.04 -0.14 -0.04 2.88 2.71 2fseA1 ASN 78 HB3 0.05 0.21 0.35 -0.04 2.79 3.36 2fseA1 ASN 78 HD21 0.02 -0.05 0.04 -0.04 7.03 7.01 2fseA1 ASN 78 HD22 0.03 0.04 0.09 -0.04 7.74 7.86 2fseA1 TYR 79 H 0.00 0.20 0.06 -0.55 8.29 8.00 2fseA1 TYR 79 HA -0.00 0.24 0.31 -0.75 4.56 4.35 2fseA1 TYR 79 HB2 -0.01 0.07 -0.17 -0.04 3.06 2.90 2fseA1 TYR 79 HB3 -0.01 -0.05 0.18 -0.04 2.98 3.05 2fseA1 TYR 79 HD2 -0.01 -0.10 -0.01 -0.04 7.15 6.99 2fseA1 TYR 79 HE2 -0.00 -0.04 0.03 -0.04 6.85 6.79 2fseA1 THR 80 H 0.03 0.05 -0.68 -0.55 8.28 7.13 2fseA1 THR 80 HA 0.04 0.06 0.39 -0.75 4.39 4.12 2fseA1 THR 80 HB 0.01 -0.11 0.07 -0.04 4.32 4.24 2fseA1 THR 80 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2fseA1 PRO 81 HA -0.00 0.05 0.58 -0.51 4.44 4.56 2fseA1 PRO 81 HB2 -0.03 0.03 0.08 -0.04 2.28 2.31 2fseA1 PRO 81 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 2fseA1 PRO 81 HG2 -0.01 -0.00 0.00 -0.04 2.03 1.98 2fseA1 PRO 81 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 2fseA1 PRO 81 HD2 0.02 -0.01 0.26 -0.04 3.68 3.90 2fseA1 PRO 81 HD3 0.04 0.41 0.36 -0.04 3.65 4.41 2fseA1 ILE 82 H -0.02 0.06 0.14 -0.55 8.25 7.88 2fseA1 ILE 82 HA 0.01 0.08 0.43 -0.75 4.18 3.94 2fseA1 ILE 82 HB 0.01 0.01 0.09 -0.04 1.89 1.95 2fseA1 ILE 82 HG12 0.04 -0.08 -0.15 -0.04 1.49 1.26 2fseA1 ILE 82 HG13 0.05 0.05 -0.56 -0.04 1.21 0.70 2fseA1 ILE 82 HG23 -0.02 -0.02 0.04 -0.04 0.93 0.89 2fseA1 ILE 82 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.83 2fseA1 THR 83 H 0.03 0.15 0.10 -0.55 8.28 8.01 2fseA1 THR 83 HA 0.02 0.10 0.73 -0.75 4.39 4.48 2fseA1 THR 83 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 2fseA1 THR 83 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 2fseA1 ASN 84 H 0.06 0.12 0.07 -0.55 8.53 8.24 2fseA1 ASN 84 HA 0.18 0.12 0.29 -0.75 4.76 4.60 2fseA1 ASN 84 HB2 0.14 -0.00 -0.02 -0.04 2.88 2.97 2fseA1 ASN 84 HB3 0.32 -0.05 -0.06 -0.04 2.79 2.95 2fseA1 ASN 84 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 2fseA1 ASN 84 HD22 0.10 0.07 -0.10 -0.04 7.74 7.77 2fseA1 VAL 85 H 0.25 0.73 0.34 -0.55 8.24 9.01 2fseA1 VAL 85 HA 0.07 0.14 0.99 -0.75 4.13 4.57 2fseA1 VAL 85 HB 0.08 -0.18 0.10 -0.04 2.12 2.08 2fseA1 VAL 85 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 2fseA1 VAL 85 HG23 0.07 0.02 -0.15 -0.04 0.95 0.84 2fseA1 ALA 86 H 0.03 0.13 0.12 -0.55 8.40 8.13 2fseA1 ALA 86 HA -0.12 -0.03 0.35 -0.75 4.34 3.78 2fseA1 ALA 86 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 2fseA1 PRO 87 HA 0.00 0.24 0.47 -0.51 4.44 4.64 2fseA1 PRO 87 HB2 -0.36 0.00 -0.21 -0.04 2.28 1.68 2fseA1 PRO 87 HB3 -0.61 -0.02 -0.12 -0.04 2.02 1.24 2fseA1 PRO 87 HG2 -0.22 0.01 -0.01 -0.04 2.03 1.76 2fseA1 PRO 87 HG3 -0.39 -0.00 -0.12 -0.04 2.03 1.48 2fseA1 PRO 87 HD2 -0.19 0.07 0.06 -0.04 3.68 3.57 2fseA1 PRO 87 HD3 -0.90 0.12 0.08 -0.04 3.65 2.91 2fseA1 GLU 88 H 0.01 0.67 0.26 -0.55 8.60 8.99 2fseA1 GLU 88 HA -0.04 0.05 0.61 -0.75 4.29 4.16 2fseA1 GLU 88 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 2fseA1 GLU 88 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.93 2fseA1 GLU 88 HG2 -0.02 0.00 0.07 -0.04 2.34 2.34 2fseA1 GLU 88 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 2fseA1 VAL 89 H -0.04 0.17 0.20 -0.55 8.24 8.01 2fseA1 VAL 89 HA -0.04 0.44 1.27 -0.75 4.13 5.04 2fseA1 VAL 89 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 2fseA1 VAL 89 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.64 2fseA1 VAL 89 HG23 -0.16 0.02 -0.27 -0.04 0.95 0.51 2fseA1 THR 90 H 0.04 0.47 0.30 -0.55 8.28 8.54 2fseA1 THR 90 HA 0.05 0.13 0.74 -0.75 4.39 4.54 2fseA1 THR 90 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 2fseA1 THR 90 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.03 2fseA1 VAL 91 H 0.13 0.23 0.20 -0.55 8.24 8.26 2fseA1 VAL 91 HA 0.30 0.32 1.19 -0.75 4.13 5.18 2fseA1 VAL 91 HB 0.24 0.05 0.03 -0.04 2.12 2.40 2fseA1 VAL 91 HG13 0.07 0.01 -0.19 -0.04 0.97 0.83 2fseA1 VAL 91 HG23 0.13 -0.02 -0.28 -0.04 0.95 0.74 2fseA1 LEU 92 H 0.27 0.60 0.35 -0.55 8.37 9.05 2fseA1 LEU 92 HA 0.11 0.11 0.67 -0.75 4.35 4.50 2fseA1 LEU 92 HB2 0.54 -0.05 -0.09 -0.04 1.64 2.01 2fseA1 LEU 92 HB3 0.21 0.11 0.05 -0.04 1.64 1.97 2fseA1 LEU 92 HG 0.08 0.03 -0.51 -0.04 1.64 1.21 2fseA1 LEU 92 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.70 2fseA1 LEU 92 HD23 0.14 0.00 0.15 -0.04 0.89 1.14 2fseA1 SER 93 H 0.08 0.16 0.16 -0.55 8.46 8.32 2fseA1 SER 93 HA -0.09 0.26 1.05 -0.75 4.49 4.96 2fseA1 SER 93 HB2 0.05 0.06 0.11 -0.04 3.95 4.13 2fseA1 SER 93 HB3 -0.07 -0.08 0.03 -0.04 3.93 3.77 2fseA1 ARG 94 H 0.03 0.60 0.37 -0.55 8.46 8.91 2fseA1 ARG 94 HA 0.10 0.05 0.38 -0.75 4.34 4.12 2fseA1 ARG 94 HB2 0.05 0.00 0.08 -0.04 1.90 2.00 2fseA1 ARG 94 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 2fseA1 ARG 94 HG2 0.01 0.00 -0.12 -0.04 1.67 1.52 2fseA1 ARG 94 HG3 0.04 0.02 0.06 -0.04 1.67 1.75 2fseA1 ARG 94 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2fseA1 ARG 94 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.09 2fseA1 SER 95 H 0.04 0.08 -0.06 -0.55 8.46 7.98 2fseA1 SER 95 HA 0.05 0.19 0.73 -0.75 4.49 4.71 2fseA1 SER 95 HB2 0.01 0.11 -0.06 -0.04 3.95 3.97 2fseA1 SER 95 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 2fseA1 PRO 96 HA 0.10 -0.01 0.45 -0.51 4.44 4.47 2fseA1 PRO 96 HB2 0.06 0.05 -0.04 -0.04 2.28 2.32 2fseA1 PRO 96 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2fseA1 PRO 96 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 2fseA1 PRO 96 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 2fseA1 PRO 96 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 2fseA1 PRO 96 HD3 0.05 0.14 0.17 -0.04 3.65 3.97 2fseA1 VAL 97 H 0.17 0.07 0.17 -0.55 8.24 8.10 2fseA1 VAL 97 HA 0.12 0.26 0.80 -0.75 4.13 4.55 2fseA1 VAL 97 HB 0.43 -0.01 -0.10 -0.04 2.12 2.41 2fseA1 VAL 97 HG13 0.42 0.00 -0.01 -0.04 0.97 1.34 2fseA1 VAL 97 HG23 0.40 -0.02 0.01 -0.04 0.95 1.29 2fseA1 ASN 98 H 0.08 0.36 0.18 -0.55 8.53 8.61 2fseA1 ASN 98 HA 0.24 0.10 0.82 -0.75 4.76 5.17 2fseA1 ASN 98 HB2 0.04 0.03 0.05 -0.04 2.88 2.96 2fseA1 ASN 98 HB3 0.06 0.06 -0.03 -0.04 2.79 2.84 2fseA1 ASN 98 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.97 2fseA1 ASN 98 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.74 2fseA1 LEU 99 H 0.08 0.12 0.07 -0.55 8.37 8.10 2fseA1 LEU 99 HA -0.18 0.06 0.29 -0.75 4.35 3.77 2fseA1 LEU 99 HB2 -0.04 -0.00 0.10 -0.04 1.64 1.66 2fseA1 LEU 99 HB3 -0.11 0.05 -0.02 -0.04 1.64 1.52 2fseA1 LEU 99 HG -0.41 -0.02 -0.01 -0.04 1.64 1.16 2fseA1 LEU 99 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2fseA1 LEU 99 HD23 -0.55 -0.01 -0.25 -0.04 0.89 0.04 2fseA1 GLY 100 H -0.09 0.39 0.11 -0.55 8.43 8.29 2fseA1 GLY 100 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2fseA1 GLY 100 HA3 -0.04 0.07 0.48 -0.51 4.01 4.01 2fseA1 GLU 101 H -0.06 0.47 -0.47 -0.55 8.60 8.00 2fseA1 GLU 101 HA -0.05 0.13 0.75 -0.75 4.29 4.37 2fseA1 GLU 101 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.93 2fseA1 GLU 101 HB3 -0.03 -0.08 0.21 -0.04 1.99 2.05 2fseA1 GLU 101 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 2fseA1 GLU 101 HG3 -0.04 0.09 -0.03 -0.04 2.34 2.32 2fseA1 PRO 102 HA -0.22 0.11 0.55 -0.51 4.44 4.37 2fseA1 PRO 102 HB2 -0.09 -0.03 0.06 -0.04 2.28 2.19 2fseA1 PRO 102 HB3 -0.10 0.02 0.07 -0.04 2.02 1.97 2fseA1 PRO 102 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.00 2fseA1 PRO 102 HG3 -0.08 0.00 0.05 -0.04 2.03 1.97 2fseA1 PRO 102 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 2fseA1 PRO 102 HD3 -0.06 0.39 0.28 -0.04 3.65 4.22 2fseA1 ASN 103 H -0.43 0.63 0.44 -0.55 8.53 8.62 2fseA1 ASN 103 HA -0.14 0.15 0.75 -0.75 4.76 4.77 2fseA1 ASN 103 HB2 -0.27 0.19 -0.11 -0.04 2.88 2.64 2fseA1 ASN 103 HB3 -0.53 -0.10 -0.02 -0.04 2.79 2.10 2fseA1 ASN 103 HD21 0.01 0.02 -0.43 -0.04 7.03 6.59 2fseA1 ASN 103 HD22 -0.03 0.05 -0.15 -0.04 7.74 7.57 2fseA1 ILE 104 H -0.03 0.13 0.24 -0.55 8.25 8.04 2fseA1 ILE 104 HA 0.04 0.23 1.16 -0.75 4.18 4.85 2fseA1 ILE 104 HB -0.01 -0.10 0.10 -0.04 1.89 1.83 2fseA1 ILE 104 HG12 -0.06 0.09 0.08 -0.04 1.49 1.55 2fseA1 ILE 104 HG13 -0.06 -0.05 -0.47 -0.04 1.21 0.58 2fseA1 ILE 104 HG23 0.03 0.05 -0.18 -0.04 0.93 0.80 2fseA1 ILE 104 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2fseA1 LEU 105 H -0.27 0.51 0.28 -0.55 8.37 8.35 2fseA1 LEU 105 HA -0.33 0.16 0.86 -0.75 4.35 4.28 2fseA1 LEU 105 HB2 -1.07 -0.03 0.07 -0.04 1.64 0.56 2fseA1 LEU 105 HB3 -0.73 0.06 -0.13 -0.04 1.64 0.80 2fseA1 LEU 105 HG -1.99 -0.07 -0.19 -0.04 1.64 -0.65 2fseA1 LEU 105 HD13 -1.24 -0.00 -0.18 -0.04 0.93 -0.53 2fseA1 LEU 105 HD23 -1.52 0.02 -0.19 -0.04 0.89 -0.85 2fseA1 ILE 106 H -0.05 1.10 0.51 -0.55 8.25 9.27 2fseA1 ILE 106 HA -0.04 0.31 1.06 -0.75 4.18 4.76 2fseA1 ILE 106 HB -0.07 -0.07 0.03 -0.04 1.89 1.73 2fseA1 ILE 106 HG12 0.18 0.01 -0.18 -0.04 1.49 1.46 2fseA1 ILE 106 HG13 0.06 0.02 -0.19 -0.04 1.21 1.06 2fseA1 ILE 106 HG23 -0.73 0.00 -0.10 -0.04 0.93 0.06 2fseA1 ILE 106 HD13 0.14 -0.01 -0.16 -0.04 0.88 0.82 2fseA1 CYS 107 H -0.08 0.42 0.26 -0.55 8.50 8.55 2fseA1 CYS 107 HA 0.10 0.32 1.04 -0.75 4.58 5.29 2fseA1 CYS 107 HB2 -0.47 -0.03 -0.13 -0.04 2.97 2.30 2fseA1 CYS 107 HB3 -0.27 -0.08 0.12 -0.04 2.97 2.70 2fseA1 PHE 108 H 0.52 0.55 0.20 -0.55 8.34 9.05 2fseA1 PHE 108 HA -0.31 0.17 0.87 -0.75 4.62 4.61 2fseA1 PHE 108 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.07 2fseA1 PHE 108 HB3 -0.23 0.02 -0.05 -0.04 3.06 2.76 2fseA1 PHE 108 HD2 -0.01 0.11 -0.13 -0.04 7.28 7.21 2fseA1 PHE 108 HE2 0.15 -0.02 -0.14 -0.04 7.38 7.32 2fseA1 PHE 108 HZ 0.12 0.03 -0.14 -0.04 7.32 7.29 2fseA1 ILE 109 H -0.16 0.77 0.33 -0.55 8.25 8.63 2fseA1 ILE 109 HA -0.10 0.19 0.78 -0.75 4.18 4.29 2fseA1 ILE 109 HB -0.05 -0.08 0.16 -0.04 1.89 1.87 2fseA1 ILE 109 HG12 -0.27 0.01 -0.20 -0.04 1.49 0.98 2fseA1 ILE 109 HG13 -0.19 -0.01 -0.33 -0.04 1.21 0.64 2fseA1 ILE 109 HG23 -0.53 -0.00 -0.18 -0.04 0.93 0.18 2fseA1 ILE 109 HD13 -0.27 -0.03 -0.22 -0.04 0.88 0.32 2fseA1 ASP 110 H 0.03 0.79 0.22 -0.55 8.40 8.89 2fseA1 ASP 110 HA 0.18 0.17 1.14 -0.75 4.63 5.37 2fseA1 ASP 110 HB2 -0.00 -0.04 -0.22 -0.04 2.71 2.41 2fseA1 ASP 110 HB3 0.01 0.06 -0.02 -0.04 2.70 2.70 2fseA1 LYS 111 H 0.04 0.21 0.16 -0.55 8.42 8.28 2fseA1 LYS 111 HA -0.04 -0.05 0.29 -0.75 4.32 3.77 2fseA1 LYS 111 HB2 0.02 0.20 0.11 -0.04 1.87 2.17 2fseA1 LYS 111 HB3 -0.00 0.02 0.19 -0.04 1.79 1.96 2fseA1 LYS 111 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 2fseA1 LYS 111 HG3 -0.01 -0.10 -0.18 -0.04 1.46 1.13 2fseA1 LYS 111 HD2 -0.01 0.03 -0.13 -0.04 1.69 1.54 2fseA1 LYS 111 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 2fseA1 LYS 111 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2fseA1 LYS 111 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2fseA1 PHE 112 H -0.19 0.30 0.10 -0.55 8.34 7.99 2fseA1 PHE 112 HA -0.06 0.37 0.82 -0.75 4.62 5.00 2fseA1 PHE 112 HB2 -0.39 0.08 0.01 -0.04 3.15 2.81 2fseA1 PHE 112 HB3 -0.19 -0.04 -0.37 -0.04 3.06 2.41 2fseA1 PHE 112 HD2 0.05 0.00 -0.36 -0.04 7.28 6.93 2fseA1 PHE 112 HE2 0.14 0.04 -0.27 -0.04 7.38 7.25 2fseA1 PHE 112 HZ 0.39 -0.04 -0.33 -0.04 7.32 7.30 2fseA1 SER 113 H 0.27 0.52 0.22 -0.55 8.46 8.93 2fseA1 SER 113 HA 0.10 -0.05 0.21 -0.75 4.49 3.99 2fseA1 SER 113 HB2 0.13 0.13 -0.07 -0.04 3.95 4.09 2fseA1 SER 113 HB3 0.12 0.03 -0.11 -0.04 3.93 3.93 2fseA1 PRO 114 HA -0.09 0.14 0.30 -0.51 4.44 4.28 2fseA1 PRO 114 HB2 -0.07 0.05 -0.08 -0.04 2.28 2.14 2fseA1 PRO 114 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 2fseA1 PRO 114 HG2 0.24 -0.00 -0.01 -0.04 2.03 2.21 2fseA1 PRO 114 HG3 0.32 0.05 0.03 -0.04 2.03 2.38 2fseA1 PRO 114 HD2 0.28 0.06 0.40 -0.04 3.68 4.38 2fseA1 PRO 114 HD3 0.17 0.11 0.09 -0.04 3.65 3.98 2fseA1 PRO 115 HA -1.34 0.10 0.33 -0.51 4.44 3.02 2fseA1 PRO 115 HB2 -1.62 -0.01 0.10 -0.04 2.28 0.71 2fseA1 PRO 115 HB3 -3.05 0.06 -0.02 -0.04 2.02 -1.03 2fseA1 PRO 115 HG2 -0.76 0.01 -0.03 -0.04 2.03 1.22 2fseA1 PRO 115 HG3 -1.98 0.05 -0.05 -0.04 2.03 0.01 2fseA1 PRO 115 HD2 -0.45 0.09 0.08 -0.04 3.68 3.37 2fseA1 PRO 115 HD3 -1.01 0.18 0.07 -0.04 3.65 2.84 2fseA1 VAL 116 H -0.32 0.83 0.04 -0.55 8.24 8.24 2fseA1 VAL 116 HA -0.15 0.09 0.62 -0.75 4.13 3.93 2fseA1 VAL 116 HB -0.45 -0.02 -0.06 -0.04 2.12 1.55 2fseA1 VAL 116 HG13 -0.16 0.00 -0.06 -0.04 0.97 0.71 2fseA1 VAL 116 HG23 -0.04 -0.01 -0.41 -0.04 0.95 0.44 2fseA1 VAL 117 H 0.19 0.28 0.14 -0.55 8.24 8.30 2fseA1 VAL 117 HA -0.26 0.11 0.55 -0.75 4.13 3.78 2fseA1 VAL 117 HB 0.09 0.09 -0.32 -0.04 2.12 1.94 2fseA1 VAL 117 HG13 0.13 -0.03 -0.25 -0.04 0.97 0.78 2fseA1 VAL 117 HG23 -0.26 0.01 0.07 -0.04 0.95 0.72 2fseA1 ASN 118 H -0.20 0.52 0.21 -0.55 8.53 8.51 2fseA1 ASN 118 HA -0.11 0.17 1.00 -0.75 4.76 5.06 2fseA1 ASN 118 HB2 -0.18 -0.06 0.06 -0.04 2.88 2.67 2fseA1 ASN 118 HB3 -0.13 0.04 -0.06 -0.04 2.79 2.60 2fseA1 ASN 118 HD21 -0.08 0.00 -0.07 -0.04 7.03 6.85 2fseA1 ASN 118 HD22 -0.09 -0.01 -0.07 -0.04 7.74 7.53 2fseA1 VAL 119 H -0.16 0.19 0.13 -0.55 8.24 7.84 2fseA1 VAL 119 HA -0.34 0.39 1.14 -0.75 4.13 4.57 2fseA1 VAL 119 HB -0.78 -0.01 -0.04 -0.04 2.12 1.25 2fseA1 VAL 119 HG13 -0.97 0.01 -0.12 -0.04 0.97 -0.16 2fseA1 VAL 119 HG23 -0.48 0.00 -0.24 -0.04 0.95 0.18 2fseA1 THR 120 H -0.39 0.48 0.26 -0.55 8.28 8.08 2fseA1 THR 120 HA -0.10 0.13 0.77 -0.75 4.39 4.43 2fseA1 THR 120 HB -0.11 -0.03 -0.01 -0.04 4.32 4.13 2fseA1 THR 120 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 2fseA1 TRP 121 H 0.17 0.24 0.22 -0.55 7.97 8.05 2fseA1 TRP 121 HA -0.02 0.22 0.95 -0.75 4.62 5.02 2fseA1 TRP 121 HB2 0.01 0.07 0.14 -0.04 3.23 3.41 2fseA1 TRP 121 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.16 2fseA1 TRP 121 HD1 0.06 0.05 -0.10 -0.04 7.22 7.19 2fseA1 TRP 121 HE1 0.06 -0.06 -0.32 -0.04 10.20 9.83 2fseA1 TRP 121 HE3 -0.03 0.05 -0.09 -0.04 7.59 7.47 2fseA1 TRP 121 HZ2 -0.13 0.08 -0.38 -0.04 7.44 6.97 2fseA1 TRP 121 HZ3 -0.12 -0.02 -0.28 -0.04 7.13 6.67 2fseA1 TRP 121 HH2 -0.16 0.06 -0.56 -0.04 7.19 6.48 2fseA1 LEU 122 H 0.37 0.57 0.35 -0.55 8.37 9.11 2fseA1 LEU 122 HA 0.11 0.28 0.85 -0.75 4.35 4.84 2fseA1 LEU 122 HB2 0.11 -0.08 0.04 -0.04 1.64 1.67 2fseA1 LEU 122 HB3 0.04 -0.06 -0.36 -0.04 1.64 1.22 2fseA1 LEU 122 HG 0.04 -0.02 -0.48 -0.04 1.64 1.14 2fseA1 LEU 122 HD13 0.05 0.00 -0.19 -0.04 0.93 0.75 2fseA1 LEU 122 HD23 0.04 0.07 -0.30 -0.04 0.89 0.66 2fseA1 ARG 123 H 0.00 0.89 0.13 -0.55 8.46 8.93 2fseA1 ARG 123 HA -0.42 0.21 1.03 -0.75 4.34 4.41 2fseA1 ARG 123 HB2 0.16 -0.03 -0.02 -0.04 1.90 1.96 2fseA1 ARG 123 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 2fseA1 ARG 123 HG2 -0.24 0.01 -0.18 -0.04 1.67 1.22 2fseA1 ARG 123 HG3 -0.51 -0.03 -0.00 -0.04 1.67 1.09 2fseA1 ARG 123 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2fseA1 ARG 123 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2fseA1 ASN 124 H -0.98 0.70 0.27 -0.55 8.53 7.97 2fseA1 ASN 124 HA -2.50 0.05 0.32 -0.75 4.76 1.88 2fseA1 ASN 124 HB2 -0.27 0.16 0.19 -0.04 2.88 2.92 2fseA1 ASN 124 HB3 -0.26 0.01 0.21 -0.04 2.79 2.71 2fseA1 ASN 124 HD21 -0.16 -0.08 -0.06 -0.04 7.03 6.69 2fseA1 ASN 124 HD22 -0.15 0.07 -0.08 -0.04 7.74 7.54 2fseA1 GLY 125 H -0.24 0.09 -0.38 -0.55 8.43 7.34 2fseA1 GLY 125 HA2 0.06 -0.00 0.20 -0.51 4.01 3.76 2fseA1 GLY 125 HA3 0.04 0.17 0.56 -0.51 4.01 4.27 2fseA1 ARG 126 H -0.08 0.36 -0.66 -0.55 8.46 7.52 2fseA1 ARG 126 HA 0.00 0.17 0.66 -0.75 4.34 4.42 2fseA1 ARG 126 HB2 -0.03 0.03 0.04 -0.04 1.90 1.91 2fseA1 ARG 126 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 2fseA1 ARG 126 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.53 2fseA1 ARG 126 HG3 -0.03 0.11 -0.00 -0.04 1.67 1.71 2fseA1 ARG 126 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2fseA1 ARG 126 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 2fseA1 PRO 127 HA 0.07 0.29 0.63 -0.51 4.44 4.92 2fseA1 PRO 127 HB2 0.04 -0.04 0.03 -0.04 2.28 2.27 2fseA1 PRO 127 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2fseA1 PRO 127 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2fseA1 PRO 127 HG3 0.02 0.06 0.05 -0.04 2.03 2.13 2fseA1 PRO 127 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2fseA1 PRO 127 HD3 0.02 0.18 0.28 -0.04 3.65 4.08 2fseA1 VAL 128 H 0.15 0.65 0.31 -0.55 8.24 8.79 2fseA1 VAL 128 HA 0.06 0.11 0.84 -0.75 4.13 4.39 2fseA1 VAL 128 HB 0.18 -0.05 0.01 -0.04 2.12 2.22 2fseA1 VAL 128 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.85 2fseA1 VAL 128 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.89 2fseA1 THR 129 H 0.05 0.03 0.20 -0.55 8.28 8.01 2fseA1 THR 129 HA 0.08 0.26 1.04 -0.75 4.39 5.01 2fseA1 THR 129 HB 0.04 -0.02 0.06 -0.04 4.32 4.35 2fseA1 THR 129 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.15 2fseA1 GLU 130 H 0.03 0.02 0.17 -0.55 8.60 8.28 2fseA1 GLU 130 HA 0.02 0.21 1.00 -0.75 4.29 4.77 2fseA1 GLU 130 HB2 0.02 -0.03 0.13 -0.04 2.09 2.16 2fseA1 GLU 130 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2fseA1 GLU 130 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2fseA1 GLU 130 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 2fseA1 GLY 131 H 0.00 0.13 0.18 -0.55 8.43 8.20 2fseA1 GLY 131 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2fseA1 GLY 131 HA3 -0.03 0.09 0.50 -0.51 4.01 4.06 2fseA1 VAL 132 H 0.02 0.19 0.05 -0.55 8.24 7.95 2fseA1 VAL 132 HA 0.00 0.37 0.94 -0.75 4.13 4.70 2fseA1 VAL 132 HB 0.25 0.04 0.02 -0.04 2.12 2.39 2fseA1 VAL 132 HG13 0.00 0.01 -0.44 -0.04 0.97 0.50 2fseA1 VAL 132 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.80 2fseA1 SER 133 H 0.16 0.49 0.35 -0.55 8.46 8.91 2fseA1 SER 133 HA 0.05 0.16 0.76 -0.75 4.49 4.71 2fseA1 SER 133 HB2 0.04 -0.01 0.17 -0.04 3.95 4.11 2fseA1 SER 133 HB3 0.03 -0.01 -0.20 -0.04 3.93 3.71 2fseA1 GLU 134 H 0.02 0.27 0.22 -0.55 8.60 8.57 2fseA1 GLU 134 HA -0.08 0.08 0.52 -0.75 4.29 4.05 2fseA1 GLU 134 HB2 -0.77 0.11 0.30 -0.04 2.09 1.69 2fseA1 GLU 134 HB3 -0.78 0.09 -0.18 -0.04 1.99 1.08 2fseA1 GLU 134 HG2 -0.10 -0.11 -0.16 -0.04 2.34 1.93 2fseA1 GLU 134 HG3 -0.16 0.05 -0.23 -0.04 2.34 1.95 2fseA1 THR 135 H -0.12 0.45 0.33 -0.55 8.28 8.39 2fseA1 THR 135 HA 0.01 0.11 0.96 -0.75 4.39 4.72 2fseA1 THR 135 HB 0.10 0.11 0.05 -0.04 4.32 4.53 2fseA1 THR 135 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.16 2fseA1 VAL 136 H -0.14 0.05 0.09 -0.55 8.24 7.69 2fseA1 VAL 136 HA -0.17 0.07 0.38 -0.75 4.13 3.66 2fseA1 VAL 136 HB -0.02 -0.02 0.11 -0.04 2.12 2.16 2fseA1 VAL 136 HG13 -0.47 -0.00 0.02 -0.04 0.97 0.48 2fseA1 VAL 136 HG23 -0.15 0.01 -0.19 -0.04 0.95 0.58 2fseA1 PHE 137 H 0.26 0.08 0.07 -0.55 8.34 8.20 2fseA1 PHE 137 HA 0.17 0.17 0.55 -0.75 4.62 4.76 2fseA1 PHE 137 HB2 0.22 -0.05 0.10 -0.04 3.15 3.38 2fseA1 PHE 137 HB3 -0.05 0.04 -0.10 -0.04 3.06 2.91 2fseA1 PHE 137 HD2 0.16 -0.01 -0.11 -0.04 7.28 7.28 2fseA1 PHE 137 HE2 0.22 0.01 -0.20 -0.04 7.38 7.37 2fseA1 PHE 137 HZ 0.01 -0.17 -0.19 -0.04 7.32 6.92 2fseA1 LEU 138 H 0.24 0.90 0.43 -0.55 8.37 9.39 2fseA1 LEU 138 HA 0.20 0.07 0.61 -0.75 4.35 4.48 2fseA1 LEU 138 HB2 0.20 -0.05 0.11 -0.04 1.64 1.86 2fseA1 LEU 138 HB3 0.16 0.03 0.05 -0.04 1.64 1.85 2fseA1 LEU 138 HG 0.19 0.19 -0.03 -0.04 1.64 1.95 2fseA1 LEU 138 HD13 0.42 -0.03 -0.10 -0.04 0.93 1.18 2fseA1 LEU 138 HD23 0.14 -0.04 -0.09 -0.04 0.89 0.86 2fseA1 PRO 139 HA -0.35 0.23 0.50 -0.51 4.44 4.32 2fseA1 PRO 139 HB2 -0.10 0.02 -0.06 -0.04 2.28 2.10 2fseA1 PRO 139 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.97 2fseA1 PRO 139 HG2 -0.02 -0.00 -0.13 -0.04 2.03 1.84 2fseA1 PRO 139 HG3 -0.02 -0.01 -0.06 -0.04 2.03 1.91 2fseA1 PRO 139 HD2 0.08 0.04 0.13 -0.04 3.68 3.89 2fseA1 PRO 139 HD3 0.12 0.18 0.12 -0.04 3.65 4.03 2fseA1 ARG 140 H -0.26 0.36 0.17 -0.55 8.46 8.17 2fseA1 ARG 140 HA -0.09 0.14 0.66 -0.75 4.34 4.31 2fseA1 ARG 140 HB2 -0.14 0.11 -0.43 -0.04 1.90 1.40 2fseA1 ARG 140 HB3 -0.20 -0.12 -0.13 -0.04 1.80 1.31 2fseA1 ARG 140 HG2 -0.11 -0.16 -0.07 -0.04 1.67 1.30 2fseA1 ARG 140 HG3 -0.06 0.07 0.01 -0.04 1.67 1.65 2fseA1 ARG 140 HD2 -0.06 0.02 -0.18 -0.04 3.22 2.96 2fseA1 ARG 140 HD3 -0.10 -0.03 -0.15 -0.04 3.22 2.90 2fseA1 ASP 141 H -0.10 0.20 0.08 -0.55 8.40 8.03 2fseA1 ASP 141 HA -0.14 0.09 0.31 -0.75 4.63 4.14 2fseA1 ASP 141 HB2 -0.12 -0.00 0.04 -0.04 2.71 2.60 2fseA1 ASP 141 HB3 -0.12 0.06 0.04 -0.04 2.70 2.64 2fseA1 ASP 142 H -0.21 -0.00 -0.47 -0.55 8.40 7.17 2fseA1 ASP 142 HA -0.47 0.20 0.64 -0.75 4.63 4.25 2fseA1 ASP 142 HB2 -0.15 0.07 0.11 -0.04 2.71 2.70 2fseA1 ASP 142 HB3 -0.15 -0.00 0.01 -0.04 2.70 2.51 2fseA1 HIS 143 H -0.33 0.61 -0.27 -0.55 8.41 7.88 2fseA1 HIS 143 HA -0.25 0.01 0.30 -0.75 4.63 3.95 2fseA1 HIS 143 HB2 -0.10 0.18 0.21 -0.04 3.26 3.51 2fseA1 HIS 143 HB3 -0.12 -0.05 0.15 -0.04 3.20 3.13 2fseA1 HIS 143 HD2 -0.05 0.02 -0.10 -0.04 6.97 6.79 2fseA1 HIS 143 HE1 -0.06 -0.05 -0.00 -0.04 7.75 7.59 2fseA1 LEU 144 H -0.24 -0.13 -0.33 -0.55 8.37 7.13 2fseA1 LEU 144 HA -0.20 0.21 0.59 -0.75 4.35 4.20 2fseA1 LEU 144 HB2 -0.15 -0.16 -0.11 -0.04 1.64 1.17 2fseA1 LEU 144 HB3 -0.13 0.03 -0.04 -0.04 1.64 1.46 2fseA1 LEU 144 HG -0.08 0.06 -0.30 -0.04 1.64 1.28 2fseA1 LEU 144 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 2fseA1 LEU 144 HD23 0.00 0.01 -0.28 -0.04 0.89 0.59 2fseA1 PHE 145 H -0.30 0.64 0.25 -0.55 8.34 8.38 2fseA1 PHE 145 HA -0.22 0.33 1.10 -0.75 4.62 5.07 2fseA1 PHE 145 HB2 -1.04 -0.03 -0.16 -0.04 3.15 1.87 2fseA1 PHE 145 HB3 -0.25 0.00 -0.12 -0.04 3.06 2.65 2fseA1 PHE 145 HD2 -0.26 0.11 -0.27 -0.04 7.28 6.82 2fseA1 PHE 145 HE2 -0.36 -0.01 -0.13 -0.04 7.38 6.85 2fseA1 PHE 145 HZ -0.45 -0.02 -0.10 -0.04 7.32 6.71 2fseA1 ARG 146 H 0.08 0.98 0.32 -0.55 8.46 9.29 2fseA1 ARG 146 HA 0.10 0.17 1.01 -0.75 4.34 4.87 2fseA1 ARG 146 HB2 0.01 -0.07 -0.16 -0.04 1.90 1.65 2fseA1 ARG 146 HB3 0.11 0.02 0.01 -0.04 1.80 1.89 2fseA1 ARG 146 HG2 -0.04 -0.03 -0.15 -0.04 1.67 1.41 2fseA1 ARG 146 HG3 -0.12 0.06 0.05 -0.04 1.67 1.62 2fseA1 ARG 146 HD2 0.10 -0.01 -0.07 -0.04 3.22 3.20 2fseA1 ARG 146 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.10 2fseA1 LYS 147 H 0.08 0.77 0.37 -0.55 8.42 9.09 2fseA1 LYS 147 HA 0.13 0.16 0.89 -0.75 4.32 4.74 2fseA1 LYS 147 HB2 0.32 -0.03 -0.20 -0.04 1.87 1.92 2fseA1 LYS 147 HB3 0.13 -0.02 0.04 -0.04 1.79 1.91 2fseA1 LYS 147 HG2 -0.00 -0.07 -0.15 -0.04 1.46 1.19 2fseA1 LYS 147 HG3 0.08 0.06 -0.05 -0.04 1.46 1.51 2fseA1 LYS 147 HD2 -0.28 0.30 -0.05 -0.04 1.69 1.62 2fseA1 LYS 147 HD3 -0.74 -0.12 -0.15 -0.04 1.68 0.64 2fseA1 LYS 147 HE2 -0.08 -0.09 -0.09 -0.04 2.99 2.69 2fseA1 LYS 147 HE3 -0.04 -0.03 0.05 -0.04 2.99 2.92 2fseA1 PHE 148 H 0.21 0.23 0.25 -0.55 8.34 8.47 2fseA1 PHE 148 HA -0.18 0.31 1.15 -0.75 4.62 5.15 2fseA1 PHE 148 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.03 2fseA1 PHE 148 HB3 -0.55 0.03 -0.03 -0.04 3.06 2.47 2fseA1 PHE 148 HD2 -0.20 -0.01 -0.11 -0.04 7.28 6.92 2fseA1 PHE 148 HE2 0.07 0.02 -0.10 -0.04 7.38 7.33 2fseA1 PHE 148 HZ 0.15 0.02 -0.09 -0.04 7.32 7.35 2fseA1 HIS 149 H -0.22 0.34 0.34 -0.55 8.41 8.33 2fseA1 HIS 149 HA -0.03 0.18 0.93 -0.75 4.63 4.97 2fseA1 HIS 149 HB2 -0.23 0.02 0.04 -0.04 3.26 3.06 2fseA1 HIS 149 HB3 0.16 0.00 -0.03 -0.04 3.20 3.28 2fseA1 HIS 149 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 2fseA1 HIS 149 HE1 -0.15 -0.00 -0.07 -0.04 7.75 7.49 2fseA1 TYR 150 H 0.30 0.56 0.25 -0.55 8.29 8.84 2fseA1 TYR 150 HA 0.10 0.37 1.12 -0.75 4.56 5.39 2fseA1 TYR 150 HB2 -0.01 -0.11 -0.03 -0.04 3.06 2.86 2fseA1 TYR 150 HB3 -0.06 0.06 -0.05 -0.04 2.98 2.88 2fseA1 TYR 150 HD2 -0.03 0.00 -0.25 -0.04 7.15 6.84 2fseA1 TYR 150 HE2 -0.06 0.01 -0.19 -0.04 6.85 6.56 2fseA1 LEU 151 H -0.43 0.63 0.36 -0.55 8.37 8.37 2fseA1 LEU 151 HA -0.49 0.30 1.00 -0.75 4.35 4.40 2fseA1 LEU 151 HB2 -2.77 -0.01 -0.05 -0.04 1.64 -1.23 2fseA1 LEU 151 HB3 -1.63 -0.08 0.08 -0.04 1.64 -0.03 2fseA1 LEU 151 HG -0.58 0.02 -0.34 -0.04 1.64 0.69 2fseA1 LEU 151 HD13 -0.33 0.04 0.03 -0.04 0.93 0.63 2fseA1 LEU 151 HD23 -0.84 -0.03 -0.15 -0.04 0.89 -0.17 2fseA1 THR 152 H -0.19 0.58 0.33 -0.55 8.28 8.45 2fseA1 THR 152 HA -0.05 0.18 1.15 -0.75 4.39 4.92 2fseA1 THR 152 HB -0.06 -0.01 0.21 -0.04 4.32 4.42 2fseA1 THR 152 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 2fseA1 PHE 153 H 0.09 0.53 0.27 -0.55 8.34 8.68 2fseA1 PHE 153 HA -0.11 0.21 0.74 -0.75 4.62 4.71 2fseA1 PHE 153 HB2 -0.09 -0.08 -0.01 -0.04 3.15 2.93 2fseA1 PHE 153 HB3 -0.39 0.06 -0.31 -0.04 3.06 2.37 2fseA1 PHE 153 HD2 -0.16 -0.00 -0.24 -0.04 7.28 6.84 2fseA1 PHE 153 HE2 0.01 -0.05 -0.33 -0.04 7.38 6.97 2fseA1 PHE 153 HZ -0.47 0.01 -0.18 -0.04 7.32 6.64 2fseA1 LEU 154 H 0.10 0.18 -0.03 -0.55 8.37 8.08 2fseA1 LEU 154 HA -0.25 0.19 0.67 -0.75 4.35 4.21 2fseA1 LEU 154 HB2 -0.06 0.02 -0.10 -0.04 1.64 1.46 2fseA1 LEU 154 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.71 2fseA1 LEU 154 HG -0.05 -0.02 -0.06 -0.04 1.64 1.48 2fseA1 LEU 154 HD13 -0.08 0.06 -0.24 -0.04 0.93 0.62 2fseA1 LEU 154 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2fseA1 PRO 155 HA 0.27 -0.04 0.30 -0.51 4.44 4.47 2fseA1 PRO 155 HB2 -0.12 -0.02 -0.21 -0.04 2.28 1.90 2fseA1 PRO 155 HB3 0.01 0.01 -0.15 -0.04 2.02 1.85 2fseA1 PRO 155 HG2 -0.11 0.08 -0.07 -0.04 2.03 1.89 2fseA1 PRO 155 HG3 -0.17 -0.01 -0.08 -0.04 2.03 1.73 2fseA1 PRO 155 HD2 -0.31 0.29 -0.08 -0.04 3.68 3.54 2fseA1 PRO 155 HD3 -1.05 0.13 -0.20 -0.04 3.65 2.48 2fseA1 SER 156 H 0.13 0.30 0.20 -0.55 8.46 8.54 2fseA1 SER 156 HA -0.11 0.11 0.72 -0.75 4.49 4.45 2fseA1 SER 156 HB2 0.03 0.25 -0.05 -0.04 3.95 4.14 2fseA1 SER 156 HB3 0.08 -0.09 0.05 -0.04 3.93 3.92 2fseA1 THR 157 H -0.06 0.14 0.18 -0.55 8.28 7.99 2fseA1 THR 157 HA 0.01 0.14 0.53 -0.75 4.39 4.32 2fseA1 THR 157 HB 0.04 0.07 0.06 -0.04 4.32 4.45 2fseA1 THR 157 HG23 -0.03 0.00 0.06 -0.04 1.22 1.21 2fseA1 ASP 158 H 0.03 -0.03 0.01 -0.55 8.40 7.86 2fseA1 ASP 158 HA 0.07 0.14 0.54 -0.75 4.63 4.63 2fseA1 ASP 158 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.69 2fseA1 ASP 158 HB3 0.06 0.05 0.05 -0.04 2.70 2.81 2fseA1 ASP 159 H 0.06 -0.11 -0.19 -0.55 8.40 7.62 2fseA1 ASP 159 HA -0.06 0.05 0.38 -0.75 4.63 4.24 2fseA1 ASP 159 HB2 0.15 -0.05 0.01 -0.04 2.71 2.78 2fseA1 ASP 159 HB3 -0.12 0.02 -0.03 -0.04 2.70 2.53 2fseA1 PHE 160 H -0.61 0.21 0.29 -0.55 8.34 7.67 2fseA1 PHE 160 HA -0.03 0.09 0.63 -0.75 4.62 4.56 2fseA1 PHE 160 HB2 -0.04 0.04 0.15 -0.04 3.15 3.25 2fseA1 PHE 160 HB3 -0.01 0.18 -0.02 -0.04 3.06 3.17 2fseA1 PHE 160 HD2 0.06 0.19 -0.13 -0.04 7.28 7.37 2fseA1 PHE 160 HE2 0.05 0.04 -0.08 -0.04 7.38 7.35 2fseA1 PHE 160 HZ 0.02 0.08 -0.16 -0.04 7.32 7.21 2fseA1 TYR 161 H 0.25 0.66 0.37 -0.55 8.29 9.01 2fseA1 TYR 161 HA -0.03 0.26 1.24 -0.75 4.56 5.28 2fseA1 TYR 161 HB2 0.15 -0.02 -0.04 -0.04 3.06 3.11 2fseA1 TYR 161 HB3 0.10 0.00 0.12 -0.04 2.98 3.16 2fseA1 TYR 161 HD2 0.16 0.08 -0.15 -0.04 7.15 7.19 2fseA1 TYR 161 HE2 0.12 0.01 -0.17 -0.04 6.85 6.78 2fseA1 ASP 162 H 0.32 0.46 0.36 -0.55 8.40 8.98 2fseA1 ASP 162 HA 0.20 0.30 0.76 -0.75 4.63 5.14 2fseA1 ASP 162 HB2 0.15 -0.09 -0.06 -0.04 2.71 2.66 2fseA1 ASP 162 HB3 0.13 0.04 -0.19 -0.04 2.70 2.65 2fseA1 CYS 163 H 0.03 0.59 0.16 -0.55 8.50 8.72 2fseA1 CYS 163 HA -0.52 0.24 0.96 -0.75 4.58 4.50 2fseA1 CYS 163 HB2 -0.83 -0.04 -0.06 -0.04 2.97 1.99 2fseA1 CYS 163 HB3 -0.28 -0.03 0.11 -0.04 2.97 2.74 2fseA1 GLU 164 H -0.21 0.58 0.17 -0.55 8.60 8.59 2fseA1 GLU 164 HA -0.10 0.21 0.79 -0.75 4.29 4.43 2fseA1 GLU 164 HB2 -0.06 -0.03 -0.04 -0.04 2.09 1.92 2fseA1 GLU 164 HB3 -0.11 -0.06 0.04 -0.04 1.99 1.82 2fseA1 GLU 164 HG2 -0.07 -0.00 -0.20 -0.04 2.34 2.02 2fseA1 GLU 164 HG3 -0.04 0.03 -0.13 -0.04 2.34 2.16 2fseA1 VAL 165 H -0.14 0.88 0.40 -0.55 8.24 8.84 2fseA1 VAL 165 HA -0.24 0.32 1.21 -0.75 4.13 4.67 2fseA1 VAL 165 HB -0.19 -0.04 0.06 -0.04 2.12 1.91 2fseA1 VAL 165 HG13 -0.28 0.00 -0.15 -0.04 0.97 0.50 2fseA1 VAL 165 HG23 -0.30 0.02 -0.29 -0.04 0.95 0.35 2fseA1 ASP 166 H -0.18 0.64 0.36 -0.55 8.40 8.66 2fseA1 ASP 166 HA -0.10 0.11 0.92 -0.75 4.63 4.81 2fseA1 ASP 166 HB2 -0.12 0.04 -0.03 -0.04 2.71 2.56 2fseA1 ASP 166 HB3 -0.17 -0.06 -0.02 -0.04 2.70 2.41 2fseA1 HIS 167 H -0.07 0.30 0.03 -0.55 8.41 8.12 2fseA1 HIS 167 HA -0.41 0.06 0.47 -0.75 4.63 4.00 2fseA1 HIS 167 HB2 -0.29 0.16 -0.08 -0.04 3.26 3.01 2fseA1 HIS 167 HB3 -0.15 0.00 -0.13 -0.04 3.20 2.88 2fseA1 HIS 167 HD2 -0.16 0.08 0.05 -0.04 6.97 6.89 2fseA1 HIS 167 HE1 0.16 0.05 -0.04 -0.04 7.75 7.87 2fseA1 TRP 168 H -0.86 0.19 0.09 -0.55 7.97 6.84 2fseA1 TRP 168 HA -0.06 0.10 0.34 -0.75 4.62 4.25 2fseA1 TRP 168 HB2 -0.25 0.01 0.10 -0.04 3.23 3.05 2fseA1 TRP 168 HB3 -0.07 0.05 0.06 -0.04 3.23 3.23 2fseA1 TRP 168 HD1 -0.06 0.05 0.03 -0.04 7.22 7.19 2fseA1 TRP 168 HE1 -0.06 0.00 -0.02 -0.04 10.20 10.08 2fseA1 TRP 168 HE3 -0.23 0.04 0.03 -0.04 7.59 7.39 2fseA1 TRP 168 HZ2 -0.06 -0.00 -0.04 -0.04 7.44 7.30 2fseA1 TRP 168 HZ3 -0.14 -0.02 -0.06 -0.04 7.13 6.87 2fseA1 TRP 168 HH2 -0.08 -0.03 -0.05 -0.04 7.19 6.99 2fseA1 GLY 169 H 0.95 0.03 -0.56 -0.55 8.43 8.30 2fseA1 GLY 169 HA2 0.20 0.08 0.27 -0.51 4.01 4.05 2fseA1 GLY 169 HA3 0.26 -0.04 0.06 -0.51 4.01 3.78 2fseA1 LEU 170 H 0.15 0.42 -0.57 -0.55 8.37 7.82 2fseA1 LEU 170 HA 0.05 0.13 0.88 -0.75 4.35 4.65 2fseA1 LEU 170 HB2 0.03 -0.02 -0.19 -0.04 1.64 1.42 2fseA1 LEU 170 HB3 0.01 0.03 -0.03 -0.04 1.64 1.62 2fseA1 LEU 170 HG 0.03 -0.09 -0.30 -0.04 1.64 1.24 2fseA1 LEU 170 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2fseA1 LEU 170 HD23 -0.02 0.07 -0.07 -0.04 0.89 0.83 2fseA1 GLU 171 H 0.02 0.09 0.13 -0.55 8.60 8.30 2fseA1 GLU 171 HA 0.04 0.13 0.60 -0.75 4.29 4.31 2fseA1 GLU 171 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 2fseA1 GLU 171 HB3 0.02 -0.00 0.06 -0.04 1.99 2.02 2fseA1 GLU 171 HG2 0.03 0.04 -0.02 -0.04 2.34 2.34 2fseA1 GLU 171 HG3 0.02 0.00 0.10 -0.04 2.34 2.41 2fseA1 GLU 172 H 0.01 0.11 0.12 -0.55 8.60 8.29 2fseA1 GLU 172 HA 0.00 0.21 0.86 -0.75 4.29 4.61 2fseA1 GLU 172 HB2 0.00 -0.04 0.08 -0.04 2.09 2.08 2fseA1 GLU 172 HB3 -0.00 0.06 0.03 -0.04 1.99 2.04 2fseA1 GLU 172 HG2 0.01 -0.08 -0.17 -0.04 2.34 2.05 2fseA1 GLU 172 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 2fseA1 PRO 173 HA -0.05 0.01 0.45 -0.51 4.44 4.34 2fseA1 PRO 173 HB2 -0.03 -0.02 -0.11 -0.04 2.28 2.08 2fseA1 PRO 173 HB3 -0.06 0.04 -0.11 -0.04 2.02 1.84 2fseA1 PRO 173 HG2 -0.03 0.02 -0.00 -0.04 2.03 1.98 2fseA1 PRO 173 HG3 -0.04 0.00 0.03 -0.04 2.03 1.98 2fseA1 PRO 173 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 2fseA1 PRO 173 HD3 -0.01 0.18 0.17 -0.04 3.65 3.96 2fseA1 LEU 174 H -0.08 1.08 0.48 -0.55 8.37 9.31 2fseA1 LEU 174 HA -0.03 0.11 0.81 -0.75 4.35 4.48 2fseA1 LEU 174 HB2 -0.07 0.03 0.14 -0.04 1.64 1.70 2fseA1 LEU 174 HB3 -0.09 -0.09 0.17 -0.04 1.64 1.58 2fseA1 LEU 174 HG -0.05 -0.06 -0.00 -0.04 1.64 1.49 2fseA1 LEU 174 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.93 2fseA1 LEU 174 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 2fseA1 ARG 175 H -0.01 0.19 0.10 -0.55 8.46 8.18 2fseA1 ARG 175 HA -0.03 0.24 1.01 -0.75 4.34 4.82 2fseA1 ARG 175 HB2 0.00 0.03 -0.22 -0.04 1.90 1.67 2fseA1 ARG 175 HB3 0.02 -0.01 0.10 -0.04 1.80 1.87 2fseA1 ARG 175 HG2 0.10 0.01 -0.41 -0.04 1.67 1.33 2fseA1 ARG 175 HG3 0.05 -0.01 -0.19 -0.04 1.67 1.47 2fseA1 ARG 175 HD2 0.04 -0.00 -0.07 -0.04 3.22 3.15 2fseA1 ARG 175 HD3 0.12 -0.03 -0.14 -0.04 3.22 3.12 2fseA1 LYS 176 H -0.01 0.41 0.11 -0.55 8.42 8.37 2fseA1 LYS 176 HA 0.09 0.12 0.81 -0.75 4.32 4.58 2fseA1 LYS 176 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2fseA1 LYS 176 HB3 0.10 0.04 -0.06 -0.04 1.79 1.83 2fseA1 LYS 176 HG2 -0.00 -0.06 -0.12 -0.04 1.46 1.24 2fseA1 LYS 176 HG3 0.02 0.10 -0.26 -0.04 1.46 1.28 2fseA1 LYS 176 HD2 0.07 -0.01 0.10 -0.04 1.69 1.80 2fseA1 LYS 176 HD3 0.05 0.00 0.07 -0.04 1.68 1.76 2fseA1 LYS 176 HE2 0.00 -0.05 0.04 -0.04 2.99 2.95 2fseA1 LYS 176 HE3 0.01 0.18 0.14 -0.04 2.99 3.28 2fseA1 HIS 177 H 0.22 0.13 0.22 -0.55 8.41 8.44 2fseA1 HIS 177 HA 0.21 0.26 0.87 -0.75 4.63 5.22 2fseA1 HIS 177 HB2 0.09 0.02 0.06 -0.04 3.26 3.39 2fseA1 HIS 177 HB3 0.09 -0.02 0.03 -0.04 3.20 3.26 2fseA1 HIS 177 HD2 0.03 -0.04 -0.11 -0.04 6.97 6.81 2fseA1 HIS 177 HE1 0.33 -0.06 -0.10 -0.04 7.75 7.89 2fseA1 TRP 178 H -0.38 0.46 0.25 -0.55 7.97 7.75 2fseA1 TRP 178 HA 0.08 0.09 0.45 -0.75 4.62 4.48 2fseA1 TRP 178 HB2 0.09 0.16 -0.15 -0.04 3.23 3.28 2fseA1 TRP 178 HB3 0.06 -0.08 -0.14 -0.04 3.23 3.03 2fseA1 TRP 178 HD1 0.09 0.13 -0.01 -0.04 7.22 7.39 2fseA1 TRP 178 HE1 0.10 0.00 -0.05 -0.04 10.20 10.21 2fseA1 TRP 178 HE3 0.13 -0.05 -0.38 -0.04 7.59 7.25 2fseA1 TRP 178 HZ2 0.24 -0.00 -0.10 -0.04 7.44 7.54 2fseA1 TRP 178 HZ3 0.25 -0.01 -0.17 -0.04 7.13 7.15 2fseA1 TRP 178 HH2 0.58 -0.02 -0.13 -0.04 7.19 7.58 2fseA1 GLU 179 H -1.00 0.34 0.14 -0.55 8.60 7.52 2fseA1 GLU 179 HA -0.59 0.03 0.48 -0.75 4.29 3.45 2fseA1 GLU 179 HB2 -0.03 0.16 0.19 -0.04 2.09 2.37 2fseA1 GLU 179 HB3 -0.01 0.05 0.02 -0.04 1.99 2.00 2fseA1 GLU 179 HG2 -0.06 -0.08 -0.10 -0.04 2.34 2.06 2fseA1 GLU 179 HG3 -0.11 0.06 -0.18 -0.04 2.34 2.07 2fseA1 PHE 180 H -0.18 0.21 0.10 -0.55 8.34 7.91 2fseA1 PHE 180 HA -0.30 -0.07 0.33 -0.75 4.62 3.83 2fseA1 PHE 180 HB2 0.03 0.07 0.12 -0.04 3.15 3.33 2fseA1 PHE 180 HB3 -0.05 0.06 0.15 -0.04 3.06 3.18 2fseA1 PHE 180 HD2 0.13 -0.01 -0.07 -0.04 7.28 7.29 2fseA1 PHE 180 HE2 0.08 0.02 -0.21 -0.04 7.38 7.23 2fseA1 PHE 180 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 2fseA1 GLU 181 H -0.35 0.08 0.12 -0.55 8.60 7.90 2fseA1 GLU 181 HA -0.23 0.01 0.25 -0.75 4.29 3.56 2fseA1 GLU 181 HB2 -0.24 0.29 0.32 -0.04 2.09 2.42 2fseA1 GLU 181 HB3 -0.21 -0.02 0.11 -0.04 1.99 1.82 2fseA1 GLU 181 HG2 -0.59 -0.00 -0.06 -0.04 2.34 1.65 2fseA1 GLU 181 HG3 -1.48 -0.13 -0.56 -0.04 2.34 0.13