============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 2 1.000 119.302 31.335 52.969 -99.200 -91.000 PHE 20 1.000 139.198 17.882 29.008 -99.200 -91.000 TYR 36 0.840 144.461 32.242 21.203 -99.200 -91.000 TYR 55 0.840 154.122 52.646 32.494 -99.200 -91.000 TYR 65 0.840 136.233 53.404 47.522 -99.200 -91.000 PHE 74 1.000 138.800 50.980 29.939 -99.200 -91.000 PHE 83 1.000 131.420 55.123 19.415 -99.200 -91.000 PHE 113 1.000 120.556 54.285 31.197 -99.200 -91.000 TRP 124 1.040 112.962 41.975 19.768 -99.200 -91.000 TRP6 124 1.020 111.545 40.305 18.914 -99.200 -91.000 TRP 130 1.040 128.010 34.748 26.096 -99.200 -91.000 TRP6 130 1.020 127.510 36.540 27.545 -99.200 -91.000 HIS 133 0.900 124.127 38.049 24.658 -99.200 -91.000 PHE 137 1.000 120.154 41.586 27.759 -99.200 -91.000 TYR 147 0.840 118.466 39.167 16.512 -99.200 -91.000 TYR 149 0.840 123.357 35.771 13.090 -99.200 -91.000 TYR 150 0.840 124.558 28.391 11.241 -99.200 -91.000 HIS 155 0.900 126.974 24.080 6.838 -99.200 -91.000 PHE 159 1.000 120.149 40.607 5.661 -99.200 -91.000 PHE 177 1.000 121.647 44.536 15.568 -99.200 -91.000 HIS 178 0.900 126.523 38.090 19.421 -99.200 -91.000 HIS 182 0.900 125.820 34.791 16.258 -99.200 -91.000 TRP 194 1.040 127.832 44.448 10.409 -99.200 -91.000 TRP6 194 1.020 126.373 44.223 12.235 -99.200 -91.000 TRP 206 1.040 113.702 47.719 15.882 -99.200 -91.000 TRP6 206 1.020 114.600 46.621 13.989 -99.200 -91.000 PHE 210 1.000 126.539 47.035 16.939 -99.200 -91.000 PHE 212 1.000 132.532 45.724 18.441 -99.200 -91.000 TYR 214 0.840 134.897 36.752 21.228 -99.200 -91.000 PHE 217 1.000 140.611 37.249 19.454 -99.200 -91.000 PHE 231 1.000 122.881 49.042 13.492 -99.200 -91.000 HIS 235 0.900 120.909 53.824 14.798 -99.200 -91.000 TYR 244 0.840 139.085 47.006 26.064 -99.200 -91.000 PHE 248 1.000 143.993 45.302 25.291 -99.200 -91.000 TYR 251 0.840 140.439 34.977 28.194 -99.200 -91.000 PHE 272 1.000 128.582 57.874 31.549 -99.200 -91.000 TYR 283 0.840 130.130 47.659 39.025 -99.200 -91.000 HIS 289 0.900 146.342 44.792 37.761 -99.200 -91.000 TRP 307 1.040 146.945 44.432 22.821 -99.200 -91.000 TRP6 307 1.020 145.494 45.842 21.581 -99.200 -91.000 PHE 325 1.000 137.309 20.610 12.614 -99.200 -91.000 PHE 338 1.000 132.769 18.552 9.034 -99.200 -91.000 PHE 340 1.000 130.315 23.979 8.380 -99.200 -91.000 PHE 348 1.000 133.178 29.883 21.358 -99.200 -91.000 PHE 350 1.000 125.934 26.116 16.965 -99.200 -91.000 PHE 365 1.000 136.024 7.558 18.564 -99.200 -91.000 TYR 368 0.840 135.061 15.255 27.771 -99.200 -91.000 PHE 374 1.000 128.382 26.372 21.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aatA1 MET 5 HA -0.17 0.03 0.23 -0.75 4.52 3.85 3aatA1 MET 5 HB2 -0.44 -0.03 0.06 -0.04 2.15 1.70 3aatA1 MET 5 HB3 -1.10 -0.04 -0.04 -0.04 2.03 0.80 3aatA1 MET 5 HG2 -0.09 0.00 -0.05 -0.04 2.63 2.45 3aatA1 MET 5 HG3 -0.11 0.05 0.03 -0.04 2.56 2.50 3aatA1 MET 5 HE3 -0.07 -0.00 0.00 -0.04 2.10 1.98 3aatA1 PHE 6 H -0.85 0.06 0.10 -0.55 8.34 7.10 3aatA1 PHE 6 HA 0.00 0.18 0.49 -0.75 4.62 4.53 3aatA1 PHE 6 HB2 0.00 -0.05 -0.03 -0.04 3.15 3.03 3aatA1 PHE 6 HB3 0.00 -0.03 0.02 -0.04 3.06 3.01 3aatA1 PHE 6 HD2 0.00 0.04 -0.07 -0.04 7.28 7.22 3aatA1 PHE 6 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 3aatA1 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 3aatA1 GLU 7 H -0.02 0.03 -0.09 -0.55 8.60 7.98 3aatA1 GLU 7 HA 0.05 -0.12 0.31 -0.75 4.29 3.78 3aatA1 GLU 7 HB2 -0.02 0.10 0.03 -0.04 2.09 2.16 3aatA1 GLU 7 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 3aatA1 GLU 7 HG2 -0.05 0.08 0.05 -0.04 2.34 2.38 3aatA1 GLU 7 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 3aatA1 ASN 8 H 0.04 -0.04 0.14 -0.55 8.53 8.12 3aatA1 ASN 8 HA 0.02 -0.32 0.49 -0.75 4.76 4.20 3aatA1 ASN 8 HB2 0.01 -0.04 -0.19 -0.04 2.88 2.62 3aatA1 ASN 8 HB3 0.01 0.10 0.03 -0.04 2.79 2.89 3aatA1 ASN 8 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 3aatA1 ASN 8 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 3aatA1 ILE 9 H 0.02 -0.06 0.12 -0.55 8.25 7.79 3aatA1 ILE 9 HA 0.02 -0.14 0.37 -0.75 4.18 3.68 3aatA1 ILE 9 HB 0.01 -0.06 0.01 -0.04 1.89 1.81 3aatA1 ILE 9 HG12 0.01 -0.11 -0.02 -0.04 1.49 1.33 3aatA1 ILE 9 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 3aatA1 ILE 9 HG23 0.02 0.05 -0.05 -0.04 0.93 0.91 3aatA1 ILE 9 HD13 0.01 0.00 -0.24 -0.04 0.88 0.61 3aatA1 THR 10 H 0.01 0.01 -0.06 -0.55 8.28 7.70 3aatA1 THR 10 HA 0.02 0.16 0.56 -0.75 4.39 4.37 3aatA1 THR 10 HB 0.02 -0.24 -0.01 -0.04 4.32 4.05 3aatA1 THR 10 HG23 0.02 -0.01 0.01 -0.04 1.22 1.19 3aatA1 ALA 11 H 0.00 0.04 0.14 -0.55 8.40 8.03 3aatA1 ALA 11 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 3aatA1 ALA 11 HB3 -0.00 0.00 0.00 -0.04 1.41 1.37 3aatA1 ALA 12 H -0.01 0.02 0.07 -0.55 8.40 7.93 3aatA1 ALA 12 HA -0.01 0.17 0.24 -0.75 4.34 3.97 3aatA1 ALA 12 HB3 -0.01 -0.04 -0.05 -0.04 1.41 1.27 3aatA1 PRO 13 HA -0.01 -0.02 0.35 -0.51 4.44 4.25 3aatA1 PRO 13 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 3aatA1 PRO 13 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 3aatA1 PRO 13 HG2 -0.00 0.22 -0.00 -0.04 2.03 2.20 3aatA1 PRO 13 HG3 -0.00 0.00 0.02 -0.04 2.03 2.01 3aatA1 PRO 13 HD2 -0.01 0.04 -0.42 -0.04 3.68 3.25 3aatA1 PRO 13 HD3 -0.01 0.03 0.08 -0.04 3.65 3.71 3aatA1 ALA 14 H -0.01 -0.06 -0.19 -0.55 8.40 7.59 3aatA1 ALA 14 HA -0.02 0.32 0.70 -0.75 4.34 4.59 3aatA1 ALA 14 HB3 -0.01 -0.07 0.05 -0.04 1.41 1.33 3aatA1 ASP 15 H -0.02 0.08 0.08 -0.55 8.40 7.99 3aatA1 ASP 15 HA -0.04 0.20 0.54 -0.75 4.63 4.58 3aatA1 ASP 15 HB2 -0.04 0.05 0.08 -0.04 2.71 2.77 3aatA1 ASP 15 HB3 -0.01 -0.12 0.05 -0.04 2.70 2.57 3aatA1 PRO 16 HA -0.01 0.07 0.49 -0.51 4.44 4.48 3aatA1 PRO 16 HB2 0.01 -0.01 0.23 -0.04 2.28 2.47 3aatA1 PRO 16 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 3aatA1 PRO 16 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 3aatA1 PRO 16 HG3 -0.02 0.12 0.11 -0.04 2.03 2.19 3aatA1 PRO 16 HD2 -0.03 0.04 0.13 -0.04 3.68 3.78 3aatA1 PRO 16 HD3 -0.04 0.19 0.23 -0.04 3.65 3.99 3aatA1 ILE 17 H 0.01 -0.08 0.14 -0.55 8.25 7.76 3aatA1 ILE 17 HA 0.03 0.19 0.55 -0.75 4.18 4.19 3aatA1 ILE 17 HB 0.03 0.09 -0.03 -0.04 1.89 1.94 3aatA1 ILE 17 HG12 0.01 -0.11 0.06 -0.04 1.49 1.41 3aatA1 ILE 17 HG13 0.02 -0.02 -0.11 -0.04 1.21 1.05 3aatA1 ILE 17 HG23 0.00 -0.10 -0.08 -0.04 0.93 0.71 3aatA1 ILE 17 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 3aatA1 LEU 18 H 0.01 0.37 0.16 -0.55 8.37 8.36 3aatA1 LEU 18 HA 0.02 -0.31 0.42 -0.75 4.35 3.72 3aatA1 LEU 18 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 3aatA1 LEU 18 HB3 0.01 0.06 0.16 -0.04 1.64 1.83 3aatA1 LEU 18 HG 0.01 0.04 -0.03 -0.04 1.64 1.61 3aatA1 LEU 18 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3aatA1 LEU 18 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 3aatA1 GLY 19 H 0.01 -0.14 -0.81 -0.55 8.43 6.94 3aatA1 GLY 19 HA2 0.01 0.18 0.61 -0.51 4.01 4.30 3aatA1 GLY 19 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81 3aatA1 LEU 20 H 0.04 0.41 -0.61 -0.55 8.37 7.66 3aatA1 LEU 20 HA 0.12 0.03 0.20 -0.75 4.35 3.94 3aatA1 LEU 20 HB2 0.00 0.60 0.84 -0.04 1.64 3.04 3aatA1 LEU 20 HB3 0.01 0.02 -0.06 -0.04 1.64 1.58 3aatA1 LEU 20 HG 0.09 0.01 -0.11 -0.04 1.64 1.59 3aatA1 LEU 20 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 3aatA1 LEU 20 HD23 -0.03 -0.06 -0.39 -0.04 0.89 0.37 3aatA1 ALA 21 H 0.02 0.87 0.05 -0.55 8.40 8.80 3aatA1 ALA 21 HA 0.05 0.14 0.48 -0.75 4.34 4.25 3aatA1 ALA 21 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 3aatA1 ASP 22 H 0.02 -0.01 0.09 -0.55 8.40 7.96 3aatA1 ASP 22 HA 0.01 0.09 0.09 -0.75 4.63 4.08 3aatA1 ASP 22 HB2 0.01 -0.03 0.16 -0.04 2.71 2.82 3aatA1 ASP 22 HB3 0.01 0.09 -0.00 -0.04 2.70 2.75 3aatA1 LEU 23 H 0.07 0.10 -0.39 -0.55 8.37 7.60 3aatA1 LEU 23 HA 0.05 0.09 0.43 -0.75 4.35 4.17 3aatA1 LEU 23 HB2 0.31 0.12 0.01 -0.04 1.64 2.03 3aatA1 LEU 23 HB3 0.21 0.05 0.09 -0.04 1.64 1.95 3aatA1 LEU 23 HG 0.08 0.01 -0.00 -0.04 1.64 1.69 3aatA1 LEU 23 HD13 0.08 -0.03 0.02 -0.04 0.93 0.96 3aatA1 LEU 23 HD23 0.10 0.02 -0.00 -0.04 0.89 0.96 3aatA1 PHE 24 H 0.02 0.34 -0.26 -0.55 8.34 7.89 3aatA1 PHE 24 HA -0.81 0.12 0.41 -0.75 4.62 3.58 3aatA1 PHE 24 HB2 -0.47 0.09 0.14 -0.04 3.15 2.88 3aatA1 PHE 24 HB3 -0.23 0.01 0.11 -0.04 3.06 2.92 3aatA1 PHE 24 HD2 -0.81 0.02 -0.09 -0.04 7.28 6.35 3aatA1 PHE 24 HE2 -0.07 -0.03 -0.08 -0.04 7.38 7.16 3aatA1 PHE 24 HZ -0.06 0.09 -0.07 -0.04 7.32 7.25 3aatA1 ARG 25 H -0.01 0.54 -0.14 -0.55 8.46 8.29 3aatA1 ARG 25 HA -0.15 0.03 0.25 -0.75 4.34 3.72 3aatA1 ARG 25 HB2 -0.01 -0.13 -0.06 -0.04 1.90 1.66 3aatA1 ARG 25 HB3 -0.04 0.05 0.01 -0.04 1.80 1.78 3aatA1 ARG 25 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.51 3aatA1 ARG 25 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.60 3aatA1 ARG 25 HD2 -0.12 0.08 0.07 -0.04 3.22 3.21 3aatA1 ARG 25 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.09 3aatA1 ALA 26 H -0.14 0.12 -1.33 -0.55 8.40 6.50 3aatA1 ALA 26 HA -0.08 0.11 0.66 -0.75 4.34 4.28 3aatA1 ALA 26 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.32 3aatA1 ASP 27 H -0.05 1.03 0.23 -0.55 8.40 9.05 3aatA1 ASP 27 HA 0.03 0.01 0.36 -0.75 4.63 4.28 3aatA1 ASP 27 HB2 0.15 0.35 0.28 -0.04 2.71 3.45 3aatA1 ASP 27 HB3 0.33 -0.03 0.28 -0.04 2.70 3.23 3aatA1 GLU 28 H -0.07 0.97 0.27 -0.55 8.60 9.22 3aatA1 GLU 28 HA -0.11 -0.03 0.68 -0.75 4.29 4.08 3aatA1 GLU 28 HB2 -0.08 0.02 0.03 -0.04 2.09 2.01 3aatA1 GLU 28 HB3 -0.17 -0.03 -0.02 -0.04 1.99 1.74 3aatA1 GLU 28 HG2 -0.08 0.61 0.22 -0.04 2.34 3.05 3aatA1 GLU 28 HG3 -0.05 -0.09 0.16 -0.04 2.34 2.32 3aatA1 ARG 29 H -0.00 0.05 -0.01 -0.55 8.46 7.95 3aatA1 ARG 29 HA 0.01 0.05 0.47 -0.75 4.34 4.11 3aatA1 ARG 29 HB2 0.07 0.00 0.02 -0.04 1.90 1.96 3aatA1 ARG 29 HB3 0.05 0.04 0.10 -0.04 1.80 1.95 3aatA1 ARG 29 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 3aatA1 ARG 29 HG3 0.05 -0.01 -0.26 -0.04 1.67 1.40 3aatA1 ARG 29 HD2 0.07 0.03 -0.13 -0.04 3.22 3.14 3aatA1 ARG 29 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.06 3aatA1 PRO 30 HA 0.01 0.13 0.66 -0.51 4.44 4.73 3aatA1 PRO 30 HB2 0.04 0.02 0.17 -0.04 2.28 2.47 3aatA1 PRO 30 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 3aatA1 PRO 30 HG2 0.08 0.08 0.02 -0.04 2.03 2.16 3aatA1 PRO 30 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 3aatA1 PRO 30 HD2 0.08 0.17 -0.10 -0.04 3.68 3.79 3aatA1 PRO 30 HD3 0.05 0.08 0.11 -0.04 3.65 3.85 3aatA1 GLY 31 H 0.04 0.08 -0.20 -0.55 8.43 7.80 3aatA1 GLY 31 HA2 0.31 0.25 0.49 -0.51 4.01 4.56 3aatA1 GLY 31 HA3 0.32 0.02 0.33 -0.51 4.01 4.17 3aatA1 LYS 32 H 0.26 0.43 0.13 -0.55 8.42 8.68 3aatA1 LYS 32 HA 0.09 0.03 0.44 -0.75 4.32 4.12 3aatA1 LYS 32 HB2 0.10 0.06 0.01 -0.04 1.87 2.01 3aatA1 LYS 32 HB3 0.04 -0.06 0.23 -0.04 1.79 1.96 3aatA1 LYS 32 HG2 0.04 0.04 0.02 -0.04 1.46 1.53 3aatA1 LYS 32 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.37 3aatA1 LYS 32 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3aatA1 LYS 32 HD3 0.00 0.08 0.04 -0.04 1.68 1.76 3aatA1 LYS 32 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 3aatA1 LYS 32 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 3aatA1 ILE 33 H 0.33 0.50 -1.09 -0.55 8.25 7.43 3aatA1 ILE 33 HA -0.35 -0.01 0.19 -0.75 4.18 3.25 3aatA1 ILE 33 HB -0.16 0.26 0.07 -0.04 1.89 2.02 3aatA1 ILE 33 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.31 3aatA1 ILE 33 HG13 -0.02 0.00 0.03 -0.04 1.21 1.19 3aatA1 ILE 33 HG23 -0.14 -0.14 0.12 -0.04 0.93 0.73 3aatA1 ILE 33 HD13 0.21 0.02 0.05 -0.04 0.88 1.12 3aatA1 ASN 34 H -0.57 0.10 0.22 -0.55 8.53 7.74 3aatA1 ASN 34 HA -0.18 0.12 0.71 -0.75 4.76 4.66 3aatA1 ASN 34 HB2 -0.16 -0.71 -0.29 -0.04 2.88 1.68 3aatA1 ASN 34 HB3 -0.13 0.08 -0.08 -0.04 2.79 2.62 3aatA1 ASN 34 HD21 -0.09 -0.08 -0.11 -0.04 7.03 6.70 3aatA1 ASN 34 HD22 -0.09 0.27 -0.20 -0.04 7.74 7.67 3aatA1 LEU 35 H -0.12 0.57 -0.01 -0.55 8.37 8.27 3aatA1 LEU 35 HA -0.15 0.17 0.64 -0.75 4.35 4.25 3aatA1 LEU 35 HB2 -0.11 0.11 0.15 -0.04 1.64 1.75 3aatA1 LEU 35 HB3 -0.15 -0.28 0.25 -0.04 1.64 1.42 3aatA1 LEU 35 HG -0.17 -0.02 -0.08 -0.04 1.64 1.33 3aatA1 LEU 35 HD13 -0.12 0.03 -0.40 -0.04 0.93 0.41 3aatA1 LEU 35 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 3aatA1 GLY 36 H -0.14 -0.08 -0.61 -0.55 8.43 7.06 3aatA1 GLY 36 HA2 0.02 0.27 0.75 -0.51 4.01 4.54 3aatA1 GLY 36 HA3 -0.07 -0.05 0.28 -0.51 4.01 3.66 3aatA1 ILE 37 H -0.04 0.20 -0.28 -0.55 8.25 7.57 3aatA1 ILE 37 HA -0.01 0.11 0.62 -0.75 4.18 4.14 3aatA1 ILE 37 HB -0.05 -0.07 0.06 -0.04 1.89 1.78 3aatA1 ILE 37 HG12 -0.12 -0.09 -0.15 -0.04 1.49 1.09 3aatA1 ILE 37 HG13 -0.09 0.03 -0.29 -0.04 1.21 0.82 3aatA1 ILE 37 HG23 -0.11 0.00 -0.14 -0.04 0.93 0.64 3aatA1 ILE 37 HD13 -0.12 0.03 -0.14 -0.04 0.88 0.61 3aatA1 GLY 38 H 0.02 0.13 0.07 -0.55 8.43 8.11 3aatA1 GLY 38 HA2 0.36 0.32 1.00 -0.51 4.01 5.18 3aatA1 GLY 38 HA3 0.18 -0.00 0.31 -0.51 4.01 3.99 3aatA1 VAL 39 H -0.04 0.09 -0.12 -0.55 8.24 7.62 3aatA1 VAL 39 HA -0.09 0.07 0.76 -0.75 4.13 4.12 3aatA1 VAL 39 HB -0.17 -0.09 0.02 -0.04 2.12 1.84 3aatA1 VAL 39 HG13 -0.29 0.04 -0.08 -0.04 0.97 0.61 3aatA1 VAL 39 HG23 -0.64 -0.02 -0.23 -0.04 0.95 0.03 3aatA1 TYR 40 H 0.36 0.06 0.14 -0.55 8.29 8.30 3aatA1 TYR 40 HA 0.01 0.10 0.53 -0.75 4.56 4.45 3aatA1 TYR 40 HB2 0.18 -0.04 0.07 -0.04 3.06 3.22 3aatA1 TYR 40 HB3 0.28 -0.04 0.12 -0.04 2.98 3.30 3aatA1 TYR 40 HD2 0.16 -0.06 -0.15 -0.04 7.15 7.06 3aatA1 TYR 40 HE2 0.10 0.01 -0.06 -0.04 6.85 6.86 3aatA1 LYS 41 H -0.67 0.35 0.21 -0.55 8.42 7.75 3aatA1 LYS 41 HA -0.07 0.17 0.49 -0.75 4.32 4.15 3aatA1 LYS 41 HB2 -0.20 0.38 0.03 -0.04 1.87 2.03 3aatA1 LYS 41 HB3 -0.11 -0.15 -0.07 -0.04 1.79 1.42 3aatA1 LYS 41 HG2 -0.06 0.13 -0.52 -0.04 1.46 0.97 3aatA1 LYS 41 HG3 -0.11 -0.01 -0.39 -0.04 1.46 0.91 3aatA1 LYS 41 HD2 -0.06 0.04 -0.07 -0.04 1.69 1.56 3aatA1 LYS 41 HD3 -0.04 0.10 -0.35 -0.04 1.68 1.35 3aatA1 LYS 41 HE2 -0.06 -0.07 -0.09 -0.04 2.99 2.73 3aatA1 LYS 41 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 3aatA1 ASP 42 H -0.04 0.40 0.29 -0.55 8.40 8.50 3aatA1 ASP 42 HA -0.05 0.17 0.59 -0.75 4.63 4.58 3aatA1 ASP 42 HB2 0.05 -0.10 0.24 -0.04 2.71 2.86 3aatA1 ASP 42 HB3 0.12 0.08 0.17 -0.04 2.70 3.03 3aatA1 GLU 43 H 0.02 0.14 0.18 -0.55 8.60 8.39 3aatA1 GLU 43 HA -0.03 0.21 0.31 -0.75 4.29 4.02 3aatA1 GLU 43 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 3aatA1 GLU 43 HB3 -0.00 0.02 0.18 -0.04 1.99 2.15 3aatA1 GLU 43 HG2 -0.00 0.01 0.11 -0.04 2.34 2.41 3aatA1 GLU 43 HG3 -0.02 -0.00 0.17 -0.04 2.34 2.45 3aatA1 THR 44 H -0.00 -0.11 -0.44 -0.55 8.28 7.17 3aatA1 THR 44 HA -0.01 0.28 0.95 -0.75 4.39 4.85 3aatA1 THR 44 HB 0.01 -0.05 -0.16 -0.04 4.32 4.08 3aatA1 THR 44 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 3aatA1 GLY 45 H -0.04 0.33 -0.10 -0.55 8.43 8.07 3aatA1 GLY 45 HA2 -0.05 0.12 0.23 -0.51 4.01 3.80 3aatA1 GLY 45 HA3 -0.01 0.19 0.63 -0.51 4.01 4.30 3aatA1 LYS 46 H 0.00 -0.12 0.05 -0.55 8.42 7.80 3aatA1 LYS 46 HA 0.02 0.30 0.89 -0.75 4.32 4.78 3aatA1 LYS 46 HB2 0.04 -0.11 -0.01 -0.04 1.87 1.74 3aatA1 LYS 46 HB3 0.04 0.00 -0.04 -0.04 1.79 1.75 3aatA1 LYS 46 HG2 0.03 0.02 -0.06 -0.04 1.46 1.41 3aatA1 LYS 46 HG3 0.02 0.19 -0.32 -0.04 1.46 1.30 3aatA1 LYS 46 HD2 0.02 0.04 -0.08 -0.04 1.69 1.62 3aatA1 LYS 46 HD3 0.01 0.13 -0.21 -0.04 1.68 1.57 3aatA1 LYS 46 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 3aatA1 LYS 46 HE3 0.02 0.05 -0.06 -0.04 2.99 2.96 3aatA1 THR 47 H 0.06 0.24 -0.02 -0.55 8.28 8.01 3aatA1 THR 47 HA 0.20 0.09 0.63 -0.75 4.39 4.56 3aatA1 THR 47 HB 0.05 0.52 0.12 -0.04 4.32 4.97 3aatA1 THR 47 HG23 0.02 -0.02 0.03 -0.04 1.22 1.20 3aatA1 PRO 48 HA 0.09 0.05 0.40 -0.51 4.44 4.48 3aatA1 PRO 48 HB2 0.10 -0.18 -0.02 -0.04 2.28 2.14 3aatA1 PRO 48 HB3 0.10 0.04 0.06 -0.04 2.02 2.18 3aatA1 PRO 48 HG2 0.19 0.07 -0.12 -0.04 2.03 2.13 3aatA1 PRO 48 HG3 0.18 0.03 -0.03 -0.04 2.03 2.17 3aatA1 PRO 48 HD2 0.22 0.24 0.21 -0.04 3.68 4.31 3aatA1 PRO 48 HD3 0.13 0.05 -0.12 -0.04 3.65 3.66 3aatA1 VAL 49 H 0.09 0.08 0.14 -0.55 8.24 8.00 3aatA1 VAL 49 HA 0.11 0.28 0.66 -0.75 4.13 4.43 3aatA1 VAL 49 HB 0.09 0.07 0.03 -0.04 2.12 2.27 3aatA1 VAL 49 HG13 0.07 -0.01 0.01 -0.04 0.97 1.00 3aatA1 VAL 49 HG23 0.08 0.01 0.11 -0.04 0.95 1.11 3aatA1 LEU 50 H 0.09 0.06 -0.13 -0.55 8.37 7.85 3aatA1 LEU 50 HA 0.08 -0.05 0.42 -0.75 4.35 4.04 3aatA1 LEU 50 HB2 0.12 0.23 -0.31 -0.04 1.64 1.65 3aatA1 LEU 50 HB3 0.13 -0.28 -0.14 -0.04 1.64 1.32 3aatA1 LEU 50 HG 0.07 -0.05 0.02 -0.04 1.64 1.64 3aatA1 LEU 50 HD13 0.11 0.00 -0.22 -0.04 0.93 0.78 3aatA1 LEU 50 HD23 0.13 0.02 -0.09 -0.04 0.89 0.91 3aatA1 THR 51 H 0.06 0.15 0.13 -0.55 8.28 8.07 3aatA1 THR 51 HA 0.06 0.12 0.50 -0.75 4.39 4.32 3aatA1 THR 51 HB 0.05 0.04 0.08 -0.04 4.32 4.44 3aatA1 THR 51 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 3aatA1 SER 52 H 0.11 0.11 -0.04 -0.55 8.46 8.10 3aatA1 SER 52 HA 0.11 0.06 0.35 -0.75 4.49 4.25 3aatA1 SER 52 HB2 0.23 0.14 0.04 -0.04 3.95 4.32 3aatA1 SER 52 HB3 0.23 -0.01 -0.05 -0.04 3.93 4.06 3aatA1 VAL 53 H 0.12 0.06 -0.38 -0.55 8.24 7.49 3aatA1 VAL 53 HA 0.03 0.02 0.49 -0.75 4.13 3.92 3aatA1 VAL 53 HB 0.09 0.32 0.17 -0.04 2.12 2.66 3aatA1 VAL 53 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.94 3aatA1 VAL 53 HG23 0.16 0.00 -0.03 -0.04 0.95 1.04 3aatA1 LYS 54 H 0.07 0.69 0.13 -0.55 8.42 8.76 3aatA1 LYS 54 HA 0.06 0.02 0.51 -0.75 4.32 4.16 3aatA1 LYS 54 HB2 0.06 0.04 0.23 -0.04 1.87 2.16 3aatA1 LYS 54 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 3aatA1 LYS 54 HG2 0.07 0.25 0.11 -0.04 1.46 1.85 3aatA1 LYS 54 HG3 0.05 -0.08 -0.02 -0.04 1.46 1.38 3aatA1 LYS 54 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 3aatA1 LYS 54 HD3 0.06 -0.00 0.03 -0.04 1.68 1.73 3aatA1 LYS 54 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 3aatA1 LYS 54 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3aatA1 LYS 55 H 0.06 0.51 -0.01 -0.55 8.42 8.44 3aatA1 LYS 55 HA 0.06 0.01 0.35 -0.75 4.32 3.98 3aatA1 LYS 55 HB2 0.08 0.07 0.06 -0.04 1.87 2.03 3aatA1 LYS 55 HB3 0.07 -0.02 0.06 -0.04 1.79 1.86 3aatA1 LYS 55 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 3aatA1 LYS 55 HG3 0.06 0.30 0.05 -0.04 1.46 1.83 3aatA1 LYS 55 HD2 0.05 -0.08 -0.11 -0.04 1.69 1.51 3aatA1 LYS 55 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 3aatA1 LYS 55 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 3aatA1 LYS 55 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 3aatA1 ALA 56 H 0.06 0.36 -0.45 -0.55 8.40 7.82 3aatA1 ALA 56 HA 0.10 0.02 0.40 -0.75 4.34 4.11 3aatA1 ALA 56 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.41 3aatA1 GLU 57 H 0.06 0.43 -0.13 -0.55 8.60 8.41 3aatA1 GLU 57 HA 0.07 0.01 0.53 -0.75 4.29 4.15 3aatA1 GLU 57 HB2 0.08 0.06 0.19 -0.04 2.09 2.38 3aatA1 GLU 57 HB3 0.14 -0.06 0.13 -0.04 1.99 2.15 3aatA1 GLU 57 HG2 0.07 -0.00 -0.04 -0.04 2.34 2.33 3aatA1 GLU 57 HG3 0.08 -0.08 -0.18 -0.04 2.34 2.11 3aatA1 GLN 58 H 0.08 0.57 -0.19 -0.55 8.47 8.39 3aatA1 GLN 58 HA 0.06 0.04 0.59 -0.75 4.36 4.29 3aatA1 GLN 58 HB2 0.05 -0.02 0.07 -0.04 2.15 2.20 3aatA1 GLN 58 HB3 0.06 0.23 0.17 -0.04 2.02 2.44 3aatA1 GLN 58 HG2 0.01 -0.01 -0.16 -0.04 2.40 2.20 3aatA1 GLN 58 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 3aatA1 GLN 58 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3aatA1 GLN 58 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 3aatA1 TYR 59 H 0.19 0.37 -0.13 -0.55 8.29 8.17 3aatA1 TYR 59 HA 0.00 0.03 0.41 -0.75 4.56 4.25 3aatA1 TYR 59 HB2 -0.01 0.09 0.21 -0.04 3.06 3.31 3aatA1 TYR 59 HB3 -0.02 0.16 0.03 -0.04 2.98 3.12 3aatA1 TYR 59 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 3aatA1 TYR 59 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 3aatA1 LEU 60 H 0.13 0.18 -0.72 -0.55 8.37 7.42 3aatA1 LEU 60 HA 0.10 0.06 0.62 -0.75 4.35 4.38 3aatA1 LEU 60 HB2 0.09 0.15 0.07 -0.04 1.64 1.90 3aatA1 LEU 60 HB3 0.07 -0.04 0.01 -0.04 1.64 1.63 3aatA1 LEU 60 HG -0.03 0.07 -0.11 -0.04 1.64 1.54 3aatA1 LEU 60 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.67 3aatA1 LEU 60 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 3aatA1 LEU 61 H 0.08 0.19 -0.09 -0.55 8.37 8.00 3aatA1 LEU 61 HA 0.04 0.02 0.36 -0.75 4.35 4.01 3aatA1 LEU 61 HB2 0.04 0.02 0.27 -0.04 1.64 1.93 3aatA1 LEU 61 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 3aatA1 LEU 61 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 3aatA1 LEU 61 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 3aatA1 LEU 61 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 3aatA1 GLU 62 H 0.04 0.32 -0.34 -0.55 8.60 8.08 3aatA1 GLU 62 HA 0.01 0.16 0.46 -0.75 4.29 4.16 3aatA1 GLU 62 HB2 -0.01 -0.01 -0.12 -0.04 2.09 1.91 3aatA1 GLU 62 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 3aatA1 GLU 62 HG2 -0.00 0.30 0.10 -0.04 2.34 2.70 3aatA1 GLU 62 HG3 -0.07 -0.04 -0.04 -0.04 2.34 2.16 3aatA1 ASN 63 H 0.07 0.20 -0.20 -0.55 8.53 8.06 3aatA1 ASN 63 HA 0.03 0.11 0.68 -0.75 4.76 4.83 3aatA1 ASN 63 HB2 0.18 0.47 0.28 -0.04 2.88 3.76 3aatA1 ASN 63 HB3 0.12 -0.09 0.12 -0.04 2.79 2.90 3aatA1 ASN 63 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3aatA1 ASN 63 HD22 0.05 -0.03 0.04 -0.04 7.74 7.76 3aatA1 GLU 64 H 0.04 0.44 -0.12 -0.55 8.60 8.42 3aatA1 GLU 64 HA 0.02 -0.09 0.51 -0.75 4.29 3.98 3aatA1 GLU 64 HB2 0.03 0.26 0.13 -0.04 2.09 2.46 3aatA1 GLU 64 HB3 0.01 -0.05 -0.07 -0.04 1.99 1.84 3aatA1 GLU 64 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 3aatA1 GLU 64 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 3aatA1 THR 66 H 0.01 0.06 0.28 -0.55 8.28 8.08 3aatA1 THR 66 HA 0.01 0.12 0.61 -0.75 4.39 4.38 3aatA1 THR 66 HB 0.01 -0.05 0.17 -0.04 4.32 4.40 3aatA1 THR 66 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 3aatA1 THR 67 H 0.00 0.30 0.17 -0.55 8.28 8.20 3aatA1 THR 67 HA -0.01 0.14 0.43 -0.75 4.39 4.20 3aatA1 THR 67 HB 0.00 0.21 0.04 -0.04 4.32 4.54 3aatA1 THR 67 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 3aatA1 LYS 68 H -0.03 0.22 0.01 -0.55 8.42 8.06 3aatA1 LYS 68 HA -0.03 0.13 0.62 -0.75 4.32 4.29 3aatA1 LYS 68 HB2 -0.05 0.01 0.06 -0.04 1.87 1.84 3aatA1 LYS 68 HB3 -0.07 0.01 0.19 -0.04 1.79 1.88 3aatA1 LYS 68 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.30 3aatA1 LYS 68 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.39 3aatA1 LYS 68 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 3aatA1 LYS 68 HD3 -0.01 0.06 -0.14 -0.04 1.68 1.54 3aatA1 LYS 68 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.93 3aatA1 LYS 68 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3aatA1 ASN 69 H -0.02 0.07 -0.41 -0.55 8.53 7.62 3aatA1 ASN 69 HA -0.04 0.05 0.58 -0.75 4.76 4.60 3aatA1 ASN 69 HB2 0.01 -0.06 0.06 -0.04 2.88 2.85 3aatA1 ASN 69 HB3 0.02 0.04 0.00 -0.04 2.79 2.81 3aatA1 ASN 69 HD21 0.07 0.01 -0.01 -0.04 7.03 7.05 3aatA1 ASN 69 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.69 3aatA1 TYR 70 H 0.09 0.07 0.16 -0.55 8.29 8.06 3aatA1 TYR 70 HA 0.00 0.01 0.28 -0.75 4.56 4.09 3aatA1 TYR 70 HB2 0.00 -0.05 0.04 -0.04 3.06 3.01 3aatA1 TYR 70 HB3 0.00 0.23 -0.00 -0.04 2.98 3.17 3aatA1 TYR 70 HD2 0.01 -0.01 0.03 -0.04 7.15 7.13 3aatA1 TYR 70 HE2 0.01 -0.01 0.01 -0.04 6.85 6.81 3aatA1 LEU 71 H 0.14 0.09 0.16 -0.55 8.37 8.21 3aatA1 LEU 71 HA 0.04 0.02 0.50 -0.75 4.35 4.16 3aatA1 LEU 71 HB2 0.05 0.03 0.12 -0.04 1.64 1.80 3aatA1 LEU 71 HB3 0.04 0.20 0.01 -0.04 1.64 1.85 3aatA1 LEU 71 HG -0.01 -0.07 -0.18 -0.04 1.64 1.34 3aatA1 LEU 71 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3aatA1 LEU 71 HD23 -0.05 -0.04 -0.11 -0.04 0.89 0.65 3aatA1 GLY 72 H 0.03 0.18 0.17 -0.55 8.43 8.27 3aatA1 GLY 72 HA2 0.02 0.13 0.54 -0.51 4.01 4.19 3aatA1 GLY 72 HA3 0.03 -0.00 0.36 -0.51 4.01 3.89 3aatA1 ILE 73 H -0.00 0.12 0.20 -0.55 8.25 8.02 3aatA1 ILE 73 HA -0.03 0.24 0.49 -0.75 4.18 4.13 3aatA1 ILE 73 HB -0.06 -0.08 0.19 -0.04 1.89 1.91 3aatA1 ILE 73 HG12 -0.04 -0.13 0.21 -0.04 1.49 1.50 3aatA1 ILE 73 HG13 -0.07 0.04 0.13 -0.04 1.21 1.27 3aatA1 ILE 73 HG23 -0.12 0.08 0.08 -0.04 0.93 0.93 3aatA1 ILE 73 HD13 -0.06 0.11 0.03 -0.04 0.88 0.91 3aatA1 ASP 74 H 0.03 0.03 -0.07 -0.55 8.40 7.85 3aatA1 ASP 74 HA 0.05 0.08 0.53 -0.75 4.63 4.54 3aatA1 ASP 74 HB2 0.33 0.13 0.13 -0.04 2.71 3.27 3aatA1 ASP 74 HB3 0.10 0.03 0.03 -0.04 2.70 2.83 3aatA1 GLY 75 H 0.03 0.11 -0.84 -0.55 8.43 7.18 3aatA1 GLY 75 HA2 0.00 0.17 0.21 -0.51 4.01 3.88 3aatA1 GLY 75 HA3 -0.02 0.03 0.74 -0.51 4.01 4.24 3aatA1 ILE 76 H -0.05 0.19 0.12 -0.55 8.25 7.95 3aatA1 ILE 76 HA 0.01 0.18 0.60 -0.75 4.18 4.21 3aatA1 ILE 76 HB 0.10 -0.09 0.14 -0.04 1.89 2.01 3aatA1 ILE 76 HG12 -0.12 0.01 -0.00 -0.04 1.49 1.34 3aatA1 ILE 76 HG13 -0.15 -0.01 -0.08 -0.04 1.21 0.93 3aatA1 ILE 76 HG23 0.01 -0.05 0.01 -0.04 0.93 0.86 3aatA1 ILE 76 HD13 -0.06 0.03 -0.07 -0.04 0.88 0.74 3aatA1 PRO 77 HA 0.06 0.15 0.44 -0.51 4.44 4.58 3aatA1 PRO 77 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 3aatA1 PRO 77 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 3aatA1 PRO 77 HG2 0.01 -0.02 0.08 -0.04 2.03 2.05 3aatA1 PRO 77 HG3 0.01 0.13 0.07 -0.04 2.03 2.20 3aatA1 PRO 77 HD2 0.02 0.06 0.29 -0.04 3.68 4.00 3aatA1 PRO 77 HD3 0.03 0.31 0.19 -0.04 3.65 4.13 3aatA1 GLU 78 H 0.02 0.15 -0.13 -0.55 8.60 8.10 3aatA1 GLU 78 HA -0.02 0.13 0.40 -0.75 4.29 4.04 3aatA1 GLU 78 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 3aatA1 GLU 78 HB3 -0.05 0.10 0.00 -0.04 1.99 2.00 3aatA1 GLU 78 HG2 -0.03 0.09 -0.00 -0.04 2.34 2.36 3aatA1 GLU 78 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 3aatA1 PHE 79 H 0.13 0.04 -0.31 -0.55 8.34 7.66 3aatA1 PHE 79 HA -0.17 0.04 0.30 -0.75 4.62 4.05 3aatA1 PHE 79 HB2 -0.12 -0.04 0.03 -0.04 3.15 2.98 3aatA1 PHE 79 HB3 -0.06 0.36 0.04 -0.04 3.06 3.35 3aatA1 PHE 79 HD2 -0.15 0.12 -0.20 -0.04 7.28 7.02 3aatA1 PHE 79 HE2 -0.18 -0.01 -0.14 -0.04 7.38 7.01 3aatA1 PHE 79 HZ 0.25 -0.09 -0.18 -0.04 7.32 7.26 3aatA1 GLY 80 H 0.13 0.17 -0.77 -0.55 8.43 7.41 3aatA1 GLY 80 HA2 0.08 0.01 0.25 -0.51 4.01 3.84 3aatA1 GLY 80 HA3 0.05 0.12 0.29 -0.51 4.01 3.96 3aatA1 ARG 81 H -0.02 0.51 0.07 -0.55 8.46 8.47 3aatA1 ARG 81 HA -0.03 0.02 0.29 -0.75 4.34 3.86 3aatA1 ARG 81 HB2 -0.06 0.10 0.16 -0.04 1.90 2.05 3aatA1 ARG 81 HB3 -0.05 0.00 -0.07 -0.04 1.80 1.64 3aatA1 ARG 81 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.65 3aatA1 ARG 81 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 3aatA1 ARG 81 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 3aatA1 ARG 81 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3aatA1 CYS 82 H -0.13 0.60 -0.44 -0.55 8.50 7.98 3aatA1 CYS 82 HA -0.14 -0.01 0.25 -0.75 4.58 3.93 3aatA1 CYS 82 HB2 -0.24 0.19 0.03 -0.04 2.97 2.91 3aatA1 CYS 82 HB3 -0.31 -0.07 -0.06 -0.04 2.97 2.49 3aatA1 THR 83 H -0.32 0.76 -0.11 -0.55 8.28 8.06 3aatA1 THR 83 HA -0.18 -0.06 0.34 -0.75 4.39 3.73 3aatA1 THR 83 HB -0.21 0.12 0.11 -0.04 4.32 4.29 3aatA1 THR 83 HG23 -0.08 -0.03 -0.31 -0.04 1.22 0.76 3aatA1 GLN 84 H -0.09 0.72 -0.06 -0.55 8.47 8.49 3aatA1 GLN 84 HA -0.05 -0.03 0.28 -0.75 4.36 3.81 3aatA1 GLN 84 HB2 -0.00 0.23 0.09 -0.04 2.15 2.43 3aatA1 GLN 84 HB3 0.12 -0.04 -0.15 -0.04 2.02 1.91 3aatA1 GLN 84 HG2 0.11 -0.06 -0.17 -0.04 2.40 2.24 3aatA1 GLN 84 HG3 0.01 0.07 -0.23 -0.04 2.39 2.19 3aatA1 GLN 84 HE21 -0.05 0.43 -0.39 -0.04 6.97 6.92 3aatA1 GLN 84 HE22 0.02 -0.10 -0.48 -0.04 7.69 7.09 3aatA1 GLU 85 H -0.05 0.81 -0.08 -0.55 8.60 8.74 3aatA1 GLU 85 HA 0.01 0.06 0.37 -0.75 4.29 3.98 3aatA1 GLU 85 HB2 -0.06 0.12 0.01 -0.04 2.09 2.12 3aatA1 GLU 85 HB3 -0.02 -0.08 -0.06 -0.04 1.99 1.79 3aatA1 GLU 85 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 3aatA1 GLU 85 HG3 -0.03 0.38 0.06 -0.04 2.34 2.71 3aatA1 LEU 86 H -0.11 0.39 -0.43 -0.55 8.37 7.67 3aatA1 LEU 86 HA -0.04 -0.03 0.51 -0.75 4.35 4.03 3aatA1 LEU 86 HB2 -0.08 0.26 0.14 -0.04 1.64 1.92 3aatA1 LEU 86 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.56 3aatA1 LEU 86 HG 0.05 0.01 -0.04 -0.04 1.64 1.61 3aatA1 LEU 86 HD13 0.19 -0.03 -0.08 -0.04 0.93 0.98 3aatA1 LEU 86 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 3aatA1 LEU 87 H -0.30 0.62 -0.01 -0.55 8.37 8.12 3aatA1 LEU 87 HA -0.44 -0.03 0.37 -0.75 4.35 3.49 3aatA1 LEU 87 HB2 -1.12 0.08 0.02 -0.04 1.64 0.58 3aatA1 LEU 87 HB3 -0.87 -0.08 -0.11 -0.04 1.64 0.54 3aatA1 LEU 87 HG -0.40 0.05 -0.02 -0.04 1.64 1.23 3aatA1 LEU 87 HD13 -0.37 -0.02 -0.20 -0.04 0.93 0.30 3aatA1 LEU 87 HD23 -0.66 -0.04 -0.10 -0.04 0.89 0.05 3aatA1 PHE 88 H -0.29 0.65 -0.01 -0.55 8.34 8.13 3aatA1 PHE 88 HA -0.08 0.18 0.91 -0.75 4.62 4.88 3aatA1 PHE 88 HB2 -0.05 0.01 -0.21 -0.04 3.15 2.86 3aatA1 PHE 88 HB3 -0.05 -0.03 -0.02 -0.04 3.06 2.93 3aatA1 PHE 88 HD2 -0.07 0.02 -0.18 -0.04 7.28 7.01 3aatA1 PHE 88 HE2 -0.07 -0.02 -0.19 -0.04 7.38 7.07 3aatA1 PHE 88 HZ -0.04 -0.01 -0.22 -0.04 7.32 7.01 3aatA1 GLY 89 H -0.00 0.34 -0.13 -0.55 8.43 8.09 3aatA1 GLY 89 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 3aatA1 GLY 89 HA3 0.04 0.11 0.70 -0.51 4.01 4.36 3aatA1 LYS 90 H 0.01 0.11 0.12 -0.55 8.42 8.11 3aatA1 LYS 90 HA 0.01 0.11 0.45 -0.75 4.32 4.13 3aatA1 LYS 90 HB2 0.01 -0.05 0.20 -0.04 1.87 2.00 3aatA1 LYS 90 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 3aatA1 LYS 90 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 3aatA1 LYS 90 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 3aatA1 LYS 90 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3aatA1 LYS 90 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3aatA1 LYS 90 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 3aatA1 LYS 90 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 3aatA1 GLY 91 H 0.01 0.11 0.05 -0.55 8.43 8.05 3aatA1 GLY 91 HA2 0.00 0.20 0.62 -0.51 4.01 4.32 3aatA1 GLY 91 HA3 0.00 -0.00 0.33 -0.51 4.01 3.83 3aatA1 SER 92 H 0.02 0.04 -1.12 -0.55 8.46 6.85 3aatA1 SER 92 HA 0.02 0.04 0.16 -0.75 4.49 3.95 3aatA1 SER 92 HB2 0.08 0.14 -0.37 -0.04 3.95 3.76 3aatA1 SER 92 HB3 0.03 0.05 -0.06 -0.04 3.93 3.91 3aatA1 ALA 93 H -0.01 0.11 0.07 -0.55 8.40 8.02 3aatA1 ALA 93 HA -0.02 0.16 0.45 -0.75 4.34 4.18 3aatA1 ALA 93 HB3 -0.02 0.01 0.20 -0.04 1.41 1.56 3aatA1 LEU 94 H -0.06 0.18 -0.54 -0.55 8.37 7.41 3aatA1 LEU 94 HA -0.12 0.19 0.70 -0.75 4.35 4.37 3aatA1 LEU 94 HB2 -0.17 0.00 -0.27 -0.04 1.64 1.16 3aatA1 LEU 94 HB3 -0.36 -0.03 -0.18 -0.04 1.64 1.04 3aatA1 LEU 94 HG -0.20 0.07 0.00 -0.04 1.64 1.47 3aatA1 LEU 94 HD13 -0.34 0.01 -0.13 -0.04 0.93 0.44 3aatA1 LEU 94 HD23 -0.56 -0.04 -0.11 -0.04 0.89 0.13 3aatA1 ILE 95 H -0.05 0.23 0.10 -0.55 8.25 7.97 3aatA1 ILE 95 HA -0.06 0.09 0.55 -0.75 4.18 4.00 3aatA1 ILE 95 HB -0.01 0.13 0.07 -0.04 1.89 2.05 3aatA1 ILE 95 HG12 0.07 -0.03 -0.18 -0.04 1.49 1.31 3aatA1 ILE 95 HG13 -0.01 -0.14 -0.28 -0.04 1.21 0.73 3aatA1 ILE 95 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3aatA1 ILE 95 HD13 0.10 0.01 -0.18 -0.04 0.88 0.77 3aatA1 ASN 96 H -0.02 0.34 0.11 -0.55 8.53 8.41 3aatA1 ASN 96 HA -0.02 0.07 0.64 -0.75 4.76 4.70 3aatA1 ASN 96 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 3aatA1 ASN 96 HB3 -0.02 0.04 0.09 -0.04 2.79 2.86 3aatA1 ASN 96 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 3aatA1 ASN 96 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 3aatA1 ASP 97 H -0.03 0.19 -0.01 -0.55 8.40 8.00 3aatA1 ASP 97 HA -0.03 -0.00 0.19 -0.75 4.63 4.04 3aatA1 ASP 97 HB2 -0.04 0.81 0.53 -0.04 2.71 3.97 3aatA1 ASP 97 HB3 -0.05 -0.04 -0.05 -0.04 2.70 2.52 3aatA1 LYS 98 H -0.05 0.43 -0.46 -0.55 8.42 7.79 3aatA1 LYS 98 HA -0.06 0.12 0.32 -0.75 4.32 3.94 3aatA1 LYS 98 HB2 -0.03 -0.08 -0.53 -0.04 1.87 1.19 3aatA1 LYS 98 HB3 -0.04 -0.01 0.17 -0.04 1.79 1.87 3aatA1 LYS 98 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.35 3aatA1 LYS 98 HG3 -0.04 0.04 0.06 -0.04 1.46 1.48 3aatA1 LYS 98 HD2 -0.03 -0.06 0.15 -0.04 1.69 1.70 3aatA1 LYS 98 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 3aatA1 LYS 98 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 3aatA1 LYS 98 HE3 -0.04 0.08 0.07 -0.04 2.99 3.07 3aatA1 ARG 99 H -0.08 0.17 -0.52 -0.55 8.46 7.48 3aatA1 ARG 99 HA -0.05 -0.03 0.28 -0.75 4.34 3.79 3aatA1 ARG 99 HB2 -0.11 -0.05 -0.07 -0.04 1.90 1.64 3aatA1 ARG 99 HB3 -0.05 0.35 0.09 -0.04 1.80 2.15 3aatA1 ARG 99 HG2 -0.05 -0.00 -0.11 -0.04 1.67 1.46 3aatA1 ARG 99 HG3 -0.09 -0.00 0.00 -0.04 1.67 1.54 3aatA1 ARG 99 HD2 -0.03 0.18 -0.10 -0.04 3.22 3.23 3aatA1 ARG 99 HD3 -0.04 -0.02 0.05 -0.04 3.22 3.18 3aatA1 ALA 100 H -0.12 0.21 -0.03 -0.55 8.40 7.91 3aatA1 ALA 100 HA -0.08 0.37 0.90 -0.75 4.34 4.78 3aatA1 ALA 100 HB3 -0.09 -0.04 -0.09 -0.04 1.41 1.15 3aatA1 ARG 101 H -0.12 0.51 0.31 -0.55 8.46 8.60 3aatA1 ARG 101 HA -0.42 0.03 0.64 -0.75 4.34 3.84 3aatA1 ARG 101 HB2 -0.34 0.13 0.10 -0.04 1.90 1.75 3aatA1 ARG 101 HB3 -1.81 -0.03 -0.04 -0.04 1.80 -0.12 3aatA1 ARG 101 HG2 -0.26 0.10 -0.28 -0.04 1.67 1.19 3aatA1 ARG 101 HG3 -0.41 -0.02 -0.13 -0.04 1.67 1.07 3aatA1 ARG 101 HD2 -1.06 -0.04 0.02 -0.04 3.22 2.10 3aatA1 ARG 101 HD3 -0.36 0.06 0.06 -0.04 3.22 2.94 3aatA1 THR 102 H -0.22 0.18 0.15 -0.55 8.28 7.85 3aatA1 THR 102 HA 0.15 0.40 1.21 -0.75 4.39 5.39 3aatA1 THR 102 HB 0.07 -0.08 -0.01 -0.04 4.32 4.26 3aatA1 THR 102 HG23 0.15 -0.02 -0.34 -0.04 1.22 0.97 3aatA1 ALA 103 H 0.25 0.75 0.34 -0.55 8.40 9.19 3aatA1 ALA 103 HA 0.23 0.21 0.98 -0.75 4.34 5.01 3aatA1 ALA 103 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 3aatA1 GLN 104 H 0.08 0.77 0.30 -0.55 8.47 9.08 3aatA1 GLN 104 HA -0.03 0.07 0.81 -0.75 4.36 4.46 3aatA1 GLN 104 HB2 -0.29 -0.07 0.14 -0.04 2.15 1.88 3aatA1 GLN 104 HB3 -0.09 0.10 0.20 -0.04 2.02 2.19 3aatA1 GLN 104 HG2 -0.19 0.06 -0.25 -0.04 2.40 1.99 3aatA1 GLN 104 HG3 -0.61 -0.03 0.08 -0.04 2.39 1.78 3aatA1 GLN 104 HE21 -0.19 -0.06 -0.37 -0.04 6.97 6.30 3aatA1 GLN 104 HE22 -0.18 0.05 -0.38 -0.04 7.69 7.13 3aatA1 THR 105 H -0.03 0.42 0.35 -0.55 8.28 8.46 3aatA1 THR 105 HA 0.07 0.22 0.55 -0.75 4.39 4.46 3aatA1 THR 105 HB 0.05 0.03 -0.07 -0.04 4.32 4.29 3aatA1 THR 105 HG23 0.01 -0.06 -0.43 -0.04 1.22 0.70 3aatA1 PRO 106 HA -0.13 0.35 0.58 -0.51 4.44 4.73 3aatA1 PRO 106 HB2 -0.18 0.01 0.23 -0.04 2.28 2.30 3aatA1 PRO 106 HB3 -0.28 0.06 0.19 -0.04 2.02 1.94 3aatA1 PRO 106 HG2 -0.29 -0.10 0.03 -0.04 2.03 1.63 3aatA1 PRO 106 HG3 -0.81 0.13 0.07 -0.04 2.03 1.37 3aatA1 PRO 106 HD2 -0.40 0.13 0.11 -0.04 3.68 3.48 3aatA1 PRO 106 HD3 -0.74 0.18 0.14 -0.04 3.65 3.19 3aatA1 GLY 107 H -0.07 1.02 0.85 -0.55 8.43 9.69 3aatA1 GLY 107 HA2 -0.02 -0.12 0.07 -0.51 4.01 3.43 3aatA1 GLY 107 HA3 -0.03 -0.07 -0.36 -0.51 4.01 3.04 3aatA1 GLY 108 H -0.03 0.17 -0.02 -0.55 8.43 8.00 3aatA1 GLY 108 HA2 -0.10 0.06 0.15 -0.51 4.01 3.61 3aatA1 GLY 108 HA3 -0.13 0.14 0.72 -0.51 4.01 4.24 3aatA1 THR 109 H -0.01 0.32 -0.02 -0.55 8.28 8.02 3aatA1 THR 109 HA 0.15 0.06 0.38 -0.75 4.39 4.22 3aatA1 THR 109 HB 0.28 0.05 0.05 -0.04 4.32 4.66 3aatA1 THR 109 HG23 0.29 0.01 0.02 -0.04 1.22 1.50 3aatA1 GLY 110 H -0.00 0.34 -0.51 -0.55 8.43 7.72 3aatA1 GLY 110 HA2 0.01 0.13 0.15 -0.51 4.01 3.79 3aatA1 GLY 110 HA3 -0.02 0.05 -0.19 -0.51 4.01 3.33 3aatA1 ALA 111 H 0.02 0.01 -0.54 -0.55 8.40 7.34 3aatA1 ALA 111 HA 0.06 0.10 0.27 -0.75 4.34 4.01 3aatA1 ALA 111 HB3 0.04 0.04 -0.09 -0.04 1.41 1.35 3aatA1 LEU 112 H 0.05 0.34 -0.22 -0.55 8.37 7.99 3aatA1 LEU 112 HA 0.09 0.06 0.36 -0.75 4.35 4.10 3aatA1 LEU 112 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 3aatA1 LEU 112 HB3 -0.13 0.01 -0.04 -0.04 1.64 1.44 3aatA1 LEU 112 HG 0.09 0.01 -0.05 -0.04 1.64 1.66 3aatA1 LEU 112 HD13 0.33 -0.03 -0.10 -0.04 0.93 1.09 3aatA1 LEU 112 HD23 0.19 0.02 -0.07 -0.04 0.89 0.98 3aatA1 ARG 113 H 0.02 0.47 -0.37 -0.55 8.46 8.03 3aatA1 ARG 113 HA -0.07 0.07 0.24 -0.75 4.34 3.82 3aatA1 ARG 113 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 3aatA1 ARG 113 HB3 0.05 0.04 0.03 -0.04 1.80 1.88 3aatA1 ARG 113 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.60 3aatA1 ARG 113 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.60 3aatA1 ARG 113 HD2 0.04 0.02 -0.14 -0.04 3.22 3.10 3aatA1 ARG 113 HD3 0.04 -0.13 -0.23 -0.04 3.22 2.86 3aatA1 VAL 114 H 0.07 0.73 0.03 -0.55 8.24 8.52 3aatA1 VAL 114 HA 0.07 0.06 0.25 -0.75 4.13 3.75 3aatA1 VAL 114 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 3aatA1 VAL 114 HG13 -0.00 -0.00 -0.21 -0.04 0.97 0.71 3aatA1 VAL 114 HG23 0.16 0.01 -0.05 -0.04 0.95 1.03 3aatA1 ALA 115 H 0.08 0.43 -0.62 -0.55 8.40 7.75 3aatA1 ALA 115 HA 0.11 -0.01 0.36 -0.75 4.34 4.04 3aatA1 ALA 115 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 3aatA1 ALA 116 H 0.11 0.41 -0.27 -0.55 8.40 8.10 3aatA1 ALA 116 HA 0.25 -0.04 0.30 -0.75 4.34 4.09 3aatA1 ALA 116 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3aatA1 ASP 117 H 0.09 0.49 -0.02 -0.55 8.40 8.41 3aatA1 ASP 117 HA 0.07 0.08 0.33 -0.75 4.63 4.35 3aatA1 ASP 117 HB2 0.09 0.03 -0.03 -0.04 2.71 2.76 3aatA1 ASP 117 HB3 0.06 0.00 -0.07 -0.04 2.70 2.65 3aatA1 PHE 118 H 0.25 0.31 -0.55 -0.55 8.34 7.80 3aatA1 PHE 118 HA 0.02 0.04 0.52 -0.75 4.62 4.45 3aatA1 PHE 118 HB2 0.00 -0.06 0.08 -0.04 3.15 3.13 3aatA1 PHE 118 HB3 0.04 0.13 0.12 -0.04 3.06 3.31 3aatA1 PHE 118 HD2 0.03 0.11 -0.46 -0.04 7.28 6.92 3aatA1 PHE 118 HE2 0.06 0.05 -0.07 -0.04 7.38 7.38 3aatA1 PHE 118 HZ 0.07 -0.09 -0.09 -0.04 7.32 7.17 3aatA1 LEU 119 H 0.24 0.54 -0.01 -0.55 8.37 8.60 3aatA1 LEU 119 HA -0.03 -0.04 0.48 -0.75 4.35 4.01 3aatA1 LEU 119 HB2 0.19 0.22 0.20 -0.04 1.64 2.21 3aatA1 LEU 119 HB3 0.10 -0.02 -0.13 -0.04 1.64 1.55 3aatA1 LEU 119 HG 0.13 -0.08 -0.04 -0.04 1.64 1.61 3aatA1 LEU 119 HD13 0.33 -0.01 -0.04 -0.04 0.93 1.17 3aatA1 LEU 119 HD23 0.19 -0.00 -0.12 -0.04 0.89 0.92 3aatA1 ALA 120 H 0.06 0.39 -0.31 -0.55 8.40 7.99 3aatA1 ALA 120 HA 0.01 0.02 0.35 -0.75 4.34 3.96 3aatA1 ALA 120 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 3aatA1 LYS 121 H -0.13 0.61 -0.64 -0.55 8.42 7.70 3aatA1 LYS 121 HA -0.06 0.10 0.57 -0.75 4.32 4.18 3aatA1 LYS 121 HB2 -0.06 -0.13 0.09 -0.04 1.87 1.73 3aatA1 LYS 121 HB3 -0.04 0.07 -0.10 -0.04 1.79 1.67 3aatA1 LYS 121 HG2 -0.05 -0.05 -0.06 -0.04 1.46 1.26 3aatA1 LYS 121 HG3 -0.12 0.15 -0.02 -0.04 1.46 1.43 3aatA1 LYS 121 HD2 -0.18 0.10 -0.85 -0.04 1.69 0.72 3aatA1 LYS 121 HD3 -0.08 -0.12 -0.10 -0.04 1.68 1.35 3aatA1 LYS 121 HE2 -0.08 -0.17 -0.01 -0.04 2.99 2.69 3aatA1 LYS 121 HE3 -0.06 0.04 0.01 -0.04 2.99 2.93 3aatA1 ASN 122 H -0.10 0.09 0.06 -0.55 8.53 8.03 3aatA1 ASN 122 HA -0.13 -0.10 0.38 -0.75 4.76 4.16 3aatA1 ASN 122 HB2 -0.35 -0.08 0.14 -0.04 2.88 2.55 3aatA1 ASN 122 HB3 -0.65 0.30 0.37 -0.04 2.79 2.77 3aatA1 ASN 122 HD21 0.18 -0.11 -0.05 -0.04 7.03 7.01 3aatA1 ASN 122 HD22 -1.02 0.14 -0.03 -0.04 7.74 6.80 3aatA1 THR 123 H -0.19 0.65 -1.29 -0.55 8.28 6.90 3aatA1 THR 123 HA -0.03 0.04 0.65 -0.75 4.39 4.30 3aatA1 THR 123 HB -0.07 0.39 0.20 -0.04 4.32 4.80 3aatA1 THR 123 HG23 0.04 -0.05 -0.10 -0.04 1.22 1.07 3aatA1 SER 124 H 0.01 0.14 -0.10 -0.55 8.46 7.96 3aatA1 SER 124 HA 0.00 0.22 0.58 -0.75 4.49 4.55 3aatA1 SER 124 HB2 0.02 -0.03 0.10 -0.04 3.95 4.01 3aatA1 SER 124 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 3aatA1 VAL 125 H 0.02 0.42 -0.08 -0.55 8.24 8.05 3aatA1 VAL 125 HA 0.06 0.53 1.01 -0.75 4.13 4.97 3aatA1 VAL 125 HB 0.04 -0.02 -0.05 -0.04 2.12 2.05 3aatA1 VAL 125 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.96 3aatA1 VAL 125 HG23 0.05 -0.00 -0.11 -0.04 0.95 0.85 3aatA1 LYS 126 H 0.04 0.09 0.19 -0.55 8.42 8.19 3aatA1 LYS 126 HA 0.00 0.33 1.00 -0.75 4.32 4.90 3aatA1 LYS 126 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.80 3aatA1 LYS 126 HB3 0.00 0.01 0.05 -0.04 1.79 1.82 3aatA1 LYS 126 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.36 3aatA1 LYS 126 HG3 0.02 0.07 -0.18 -0.04 1.46 1.33 3aatA1 LYS 126 HD2 0.04 0.04 -0.17 -0.04 1.69 1.56 3aatA1 LYS 126 HD3 0.04 -0.05 -0.14 -0.04 1.68 1.49 3aatA1 LYS 126 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.93 3aatA1 LYS 126 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 3aatA1 ARG 127 H 0.01 0.02 0.22 -0.55 8.46 8.15 3aatA1 ARG 127 HA -0.15 0.33 1.02 -0.75 4.34 4.79 3aatA1 ARG 127 HB2 -0.33 -0.02 -0.26 -0.04 1.90 1.25 3aatA1 ARG 127 HB3 -0.36 0.06 -0.00 -0.04 1.80 1.46 3aatA1 ARG 127 HG2 -0.08 0.02 -0.11 -0.04 1.67 1.46 3aatA1 ARG 127 HG3 0.07 -0.06 -0.04 -0.04 1.67 1.60 3aatA1 ARG 127 HD2 0.33 -0.04 -0.16 -0.04 3.22 3.31 3aatA1 ARG 127 HD3 -0.24 -0.01 -0.13 -0.04 3.22 2.80 3aatA1 VAL 133 H -0.38 0.54 0.44 -0.55 8.24 8.29 3aatA1 VAL 133 HA -0.20 0.36 1.05 -0.75 4.13 4.58 3aatA1 VAL 133 HB -0.63 -0.07 -0.06 -0.04 2.12 1.32 3aatA1 VAL 133 HG13 -0.55 0.00 -0.15 -0.04 0.97 0.23 3aatA1 VAL 133 HG23 -0.41 0.00 -0.22 -0.04 0.95 0.28 3aatA1 TRP 134 H -0.02 0.53 0.30 -0.55 7.97 8.23 3aatA1 TRP 134 HA -0.07 0.26 0.84 -0.75 4.62 4.89 3aatA1 TRP 134 HB2 -0.44 -0.00 0.19 -0.04 3.23 2.93 3aatA1 TRP 134 HB3 -0.13 -0.07 -0.12 -0.04 3.23 2.88 3aatA1 TRP 134 HD1 -0.29 0.21 -0.23 -0.04 7.22 6.87 3aatA1 TRP 134 HE1 -0.13 -0.01 -0.15 -0.04 10.20 9.87 3aatA1 TRP 134 HE3 0.02 -0.12 -0.52 -0.04 7.59 6.93 3aatA1 TRP 134 HZ2 -0.04 0.11 -0.24 -0.04 7.44 7.23 3aatA1 TRP 134 HZ3 -0.00 0.10 -0.13 -0.04 7.13 7.06 3aatA1 TRP 134 HH2 -0.02 0.04 -0.14 -0.04 7.19 7.02 3aatA1 VAL 135 H 0.08 0.54 0.35 -0.55 8.24 8.67 3aatA1 VAL 135 HA 0.11 0.14 0.77 -0.75 4.13 4.40 3aatA1 VAL 135 HB -0.02 0.04 0.07 -0.04 2.12 2.16 3aatA1 VAL 135 HG13 0.08 0.06 -0.19 -0.04 0.97 0.88 3aatA1 VAL 135 HG23 -0.13 -0.02 -0.21 -0.04 0.95 0.54 3aatA1 SER 136 H -0.11 -0.13 0.13 -0.55 8.46 7.80 3aatA1 SER 136 HA -1.16 0.09 0.36 -0.75 4.49 3.03 3aatA1 SER 136 HB2 -0.91 -0.01 0.09 -0.04 3.95 3.08 3aatA1 SER 136 HB3 -0.64 0.32 0.31 -0.04 3.93 3.88 3aatA1 ASN 137 H -0.17 0.46 0.08 -0.55 8.53 8.35 3aatA1 ASN 137 HA -0.02 0.09 0.99 -0.75 4.76 5.06 3aatA1 ASN 137 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.80 3aatA1 ASN 137 HB3 0.03 -0.02 0.05 -0.04 2.79 2.80 3aatA1 ASN 137 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 3aatA1 ASN 137 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.62 3aatA1 PRO 138 HA 0.02 0.06 0.37 -0.51 4.44 4.39 3aatA1 PRO 138 HB2 0.01 0.14 -0.01 -0.04 2.28 2.37 3aatA1 PRO 138 HB3 0.13 0.00 0.09 -0.04 2.02 2.20 3aatA1 PRO 138 HG2 -0.10 -0.01 -0.06 -0.04 2.03 1.81 3aatA1 PRO 138 HG3 0.13 0.02 0.01 -0.04 2.03 2.16 3aatA1 PRO 138 HD2 -0.02 0.02 0.12 -0.04 3.68 3.76 3aatA1 PRO 138 HD3 -0.00 0.16 0.31 -0.04 3.65 4.09 3aatA1 SER 139 H 0.02 0.22 0.15 -0.55 8.46 8.30 3aatA1 SER 139 HA 0.00 0.17 0.54 -0.75 4.49 4.45 3aatA1 SER 139 HB2 0.14 0.26 -0.22 -0.04 3.95 4.08 3aatA1 SER 139 HB3 0.37 -0.05 0.01 -0.04 3.93 4.21 3aatA1 TRP 140 H 0.40 0.12 0.12 -0.55 7.97 8.05 3aatA1 TRP 140 HA -0.22 0.07 0.43 -0.75 4.62 4.15 3aatA1 TRP 140 HB2 -0.17 0.03 0.13 -0.04 3.23 3.18 3aatA1 TRP 140 HB3 -0.52 0.01 0.16 -0.04 3.23 2.84 3aatA1 TRP 140 HD1 -0.20 0.08 0.06 -0.04 7.22 7.12 3aatA1 TRP 140 HE1 -0.08 0.06 -0.00 -0.04 10.20 10.13 3aatA1 TRP 140 HE3 -1.93 0.05 -0.09 -0.04 7.59 5.58 3aatA1 TRP 140 HZ2 -0.08 0.04 -0.04 -0.04 7.44 7.32 3aatA1 TRP 140 HZ3 -0.09 0.07 -0.17 -0.04 7.13 6.90 3aatA1 TRP 140 HH2 -0.09 0.00 -0.09 -0.04 7.19 6.98 3aatA1 PRO 141 HA -0.18 0.15 0.46 -0.51 4.44 4.36 3aatA1 PRO 141 HB2 -0.21 0.03 -0.05 -0.04 2.28 2.01 3aatA1 PRO 141 HB3 -0.08 0.07 0.15 -0.04 2.02 2.12 3aatA1 PRO 141 HG2 -0.48 -0.10 0.10 -0.04 2.03 1.50 3aatA1 PRO 141 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 3aatA1 PRO 141 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 3aatA1 PRO 141 HD3 -0.08 0.22 0.19 -0.04 3.65 3.94 3aatA1 ASN 142 H -1.77 0.10 -0.22 -0.55 8.53 6.08 3aatA1 ASN 142 HA -0.50 0.16 0.48 -0.75 4.76 4.13 3aatA1 ASN 142 HB2 -0.71 0.01 0.03 -0.04 2.88 2.16 3aatA1 ASN 142 HB3 -2.02 -0.00 -0.04 -0.04 2.79 0.68 3aatA1 ASN 142 HD21 -0.06 0.05 -0.02 -0.04 7.03 6.96 3aatA1 ASN 142 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 3aatA1 HIS 143 H -0.54 0.50 -0.64 -0.55 8.41 7.19 3aatA1 HIS 143 HA -0.07 0.01 0.34 -0.75 4.63 4.16 3aatA1 HIS 143 HB2 0.01 0.35 0.07 -0.04 3.26 3.66 3aatA1 HIS 143 HB3 0.21 0.03 -0.09 -0.04 3.20 3.31 3aatA1 HIS 143 HD2 0.38 -0.02 -0.05 -0.04 6.97 7.24 3aatA1 HIS 143 HE1 -0.12 0.01 0.00 -0.04 7.75 7.60 3aatA1 LYS 144 H 0.05 0.22 -0.10 -0.55 8.42 8.04 3aatA1 LYS 144 HA 0.16 0.05 0.29 -0.75 4.32 4.06 3aatA1 LYS 144 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 3aatA1 LYS 144 HB3 -0.02 0.04 -0.05 -0.04 1.79 1.71 3aatA1 LYS 144 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 3aatA1 LYS 144 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 3aatA1 LYS 144 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3aatA1 LYS 144 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 3aatA1 LYS 144 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 3aatA1 LYS 144 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3aatA1 SER 145 H -0.09 0.14 -0.32 -0.55 8.46 7.65 3aatA1 SER 145 HA -0.03 0.08 0.41 -0.75 4.49 4.20 3aatA1 SER 145 HB2 -0.13 0.06 0.03 -0.04 3.95 3.86 3aatA1 SER 145 HB3 -0.07 0.03 0.01 -0.04 3.93 3.86 3aatA1 VAL 146 H -0.14 0.37 -0.18 -0.55 8.24 7.73 3aatA1 VAL 146 HA -0.12 0.01 0.45 -0.75 4.13 3.72 3aatA1 VAL 146 HB -0.27 0.19 0.17 -0.04 2.12 2.18 3aatA1 VAL 146 HG13 -0.44 -0.02 -0.16 -0.04 0.97 0.30 3aatA1 VAL 146 HG23 -0.07 -0.03 -0.02 -0.04 0.95 0.79 3aatA1 PHE 147 H -0.30 0.26 -0.08 -0.55 8.34 7.66 3aatA1 PHE 147 HA 0.02 0.05 0.32 -0.75 4.62 4.25 3aatA1 PHE 147 HB2 -0.02 0.07 -0.05 -0.04 3.15 3.10 3aatA1 PHE 147 HB3 -0.02 0.03 -0.16 -0.04 3.06 2.87 3aatA1 PHE 147 HD2 0.01 0.06 -0.17 -0.04 7.28 7.13 3aatA1 PHE 147 HE2 -0.05 -0.04 -0.11 -0.04 7.38 7.14 3aatA1 PHE 147 HZ -0.04 -0.05 -0.09 -0.04 7.32 7.11 3aatA1 ASN 148 H 0.10 0.70 -0.04 -0.55 8.53 8.75 3aatA1 ASN 148 HA 0.05 0.27 0.55 -0.75 4.76 4.87 3aatA1 ASN 148 HB2 0.01 -0.04 0.07 -0.04 2.88 2.88 3aatA1 ASN 148 HB3 0.01 -0.02 0.04 -0.04 2.79 2.77 3aatA1 ASN 148 HD21 -0.03 -0.21 0.14 -0.04 7.03 6.88 3aatA1 ASN 148 HD22 -0.01 0.14 0.13 -0.04 7.74 7.96 3aatA1 SER 149 H 0.02 0.47 -0.38 -0.55 8.46 8.02 3aatA1 SER 149 HA 0.01 -0.05 0.34 -0.75 4.49 4.03 3aatA1 SER 149 HB2 -0.01 -0.15 0.10 -0.04 3.95 3.84 3aatA1 SER 149 HB3 -0.02 0.37 0.28 -0.04 3.93 4.53 3aatA1 ALA 150 H 0.05 0.24 -0.21 -0.55 8.40 7.92 3aatA1 ALA 150 HA 0.03 0.11 0.64 -0.75 4.34 4.37 3aatA1 ALA 150 HB3 0.07 -0.02 -0.05 -0.04 1.41 1.37 3aatA1 GLY 151 H 0.04 0.55 -0.50 -0.55 8.43 7.97 3aatA1 GLY 151 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 3aatA1 GLY 151 HA3 0.02 0.02 0.45 -0.51 4.01 3.99 3aatA1 LEU 152 H 0.05 0.41 0.08 -0.55 8.37 8.36 3aatA1 LEU 152 HA -0.01 0.28 0.70 -0.75 4.35 4.57 3aatA1 LEU 152 HB2 0.10 0.02 -0.13 -0.04 1.64 1.59 3aatA1 LEU 152 HB3 0.00 -0.13 -0.23 -0.04 1.64 1.23 3aatA1 LEU 152 HG -0.00 -0.08 -0.37 -0.04 1.64 1.14 3aatA1 LEU 152 HD13 0.03 0.08 -0.22 -0.04 0.93 0.78 3aatA1 LEU 152 HD23 0.12 -0.04 -0.18 -0.04 0.89 0.75 3aatA1 GLU 154 H -0.07 0.45 0.29 -0.55 8.60 8.73 3aatA1 GLU 154 HA -0.07 0.17 0.80 -0.75 4.29 4.44 3aatA1 GLU 154 HB2 -0.07 0.04 0.05 -0.04 2.09 2.06 3aatA1 GLU 154 HB3 -0.13 -0.04 0.01 -0.04 1.99 1.79 3aatA1 GLU 154 HG2 -0.11 -0.03 -0.03 -0.04 2.34 2.13 3aatA1 GLU 154 HG3 -0.17 0.10 -0.17 -0.04 2.34 2.06 3aatA1 VAL 155 H -0.13 0.17 0.16 -0.55 8.24 7.89 3aatA1 VAL 155 HA -0.33 0.30 0.98 -0.75 4.13 4.32 3aatA1 VAL 155 HB -0.23 0.02 0.02 -0.04 2.12 1.89 3aatA1 VAL 155 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 3aatA1 VAL 155 HG23 -0.09 -0.02 -0.17 -0.04 0.95 0.63 3aatA1 ARG 156 H -0.57 0.83 0.54 -0.55 8.46 8.72 3aatA1 ARG 156 HA -0.35 0.16 0.82 -0.75 4.34 4.21 3aatA1 ARG 156 HB2 -2.19 0.01 -0.03 -0.04 1.90 -0.35 3aatA1 ARG 156 HB3 -1.21 0.03 -0.03 -0.04 1.80 0.54 3aatA1 ARG 156 HG2 -0.58 0.02 -0.18 -0.04 1.67 0.90 3aatA1 ARG 156 HG3 -1.32 0.02 -0.14 -0.04 1.67 0.19 3aatA1 ARG 156 HD2 -0.33 0.02 -0.04 -0.04 3.22 2.84 3aatA1 ARG 156 HD3 -0.23 -0.02 0.01 -0.04 3.22 2.93 3aatA1 GLU 157 H -0.06 0.25 0.15 -0.55 8.60 8.39 3aatA1 GLU 157 HA 0.11 -0.17 0.91 -0.75 4.29 4.39 3aatA1 GLU 157 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 3aatA1 GLU 157 HB3 0.03 0.11 -0.13 -0.04 1.99 1.96 3aatA1 GLU 157 HG2 -0.02 0.09 -0.28 -0.04 2.34 2.10 3aatA1 GLU 157 HG3 -0.02 -0.03 -0.26 -0.04 2.34 1.98 3aatA1 TYR 158 H 0.15 -0.02 0.15 -0.55 8.29 8.01 3aatA1 TYR 158 HA 0.15 0.18 0.76 -0.75 4.56 4.91 3aatA1 TYR 158 HB2 0.02 -0.00 0.09 -0.04 3.06 3.12 3aatA1 TYR 158 HB3 0.05 0.05 -0.08 -0.04 2.98 2.96 3aatA1 TYR 158 HD2 0.15 -0.11 -0.20 -0.04 7.15 6.95 3aatA1 TYR 158 HE2 0.12 0.08 -0.26 -0.04 6.85 6.74 3aatA1 ALA 159 H 0.16 0.13 0.14 -0.55 8.40 8.27 3aatA1 ALA 159 HA 0.06 0.15 0.43 -0.75 4.34 4.23 3aatA1 ALA 159 HB3 0.05 -0.04 -0.11 -0.04 1.41 1.26 3aatA1 TYR 160 H 0.06 0.04 -0.09 -0.55 8.29 7.75 3aatA1 TYR 160 HA -0.01 0.01 0.29 -0.75 4.56 4.10 3aatA1 TYR 160 HB2 -0.20 0.40 0.11 -0.04 3.06 3.32 3aatA1 TYR 160 HB3 -0.13 0.13 -0.12 -0.04 2.98 2.82 3aatA1 TYR 160 HD2 -0.11 0.03 -0.11 -0.04 7.15 6.91 3aatA1 TYR 160 HE2 -0.30 -0.00 -0.02 -0.04 6.85 6.49 3aatA1 TYR 161 H 0.26 0.57 0.04 -0.55 8.29 8.61 3aatA1 TYR 161 HA -0.10 0.20 0.86 -0.75 4.56 4.77 3aatA1 TYR 161 HB2 0.10 0.03 0.02 -0.04 3.06 3.17 3aatA1 TYR 161 HB3 -0.04 0.11 0.27 -0.04 2.98 3.28 3aatA1 TYR 161 HD2 -0.12 0.02 -0.19 -0.04 7.15 6.83 3aatA1 TYR 161 HE2 -0.05 0.06 -0.21 -0.04 6.85 6.61 3aatA1 ASP 162 H -0.19 0.20 0.16 -0.55 8.40 8.02 3aatA1 ASP 162 HA -0.04 0.14 0.58 -0.75 4.63 4.56 3aatA1 ASP 162 HB2 -0.11 -0.04 0.12 -0.04 2.71 2.65 3aatA1 ASP 162 HB3 -0.09 0.05 0.07 -0.04 2.70 2.69 3aatA1 ALA 163 H -0.70 -0.02 -0.13 -0.55 8.40 7.00 3aatA1 ALA 163 HA -1.59 0.04 0.07 -0.75 4.34 2.09 3aatA1 ALA 163 HB3 -0.08 0.11 0.10 -0.04 1.41 1.49 3aatA1 GLU 164 H -0.24 0.17 0.04 -0.55 8.60 8.03 3aatA1 GLU 164 HA -0.25 0.06 0.33 -0.75 4.29 3.67 3aatA1 GLU 164 HB2 -0.22 -0.03 0.19 -0.04 2.09 1.98 3aatA1 GLU 164 HB3 -0.19 0.01 0.07 -0.04 1.99 1.84 3aatA1 GLU 164 HG2 -0.12 0.01 0.02 -0.04 2.34 2.22 3aatA1 GLU 164 HG3 -0.13 0.08 -0.21 -0.04 2.34 2.04 3aatA1 ASN 165 H -0.30 0.25 0.33 -0.55 8.53 8.26 3aatA1 ASN 165 HA -0.37 0.06 0.56 -0.75 4.76 4.27 3aatA1 ASN 165 HB2 -0.17 -0.01 0.10 -0.04 2.88 2.76 3aatA1 ASN 165 HB3 -0.19 -0.01 0.21 -0.04 2.79 2.76 3aatA1 ASN 165 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.91 3aatA1 ASN 165 HD22 -0.08 -0.01 0.00 -0.04 7.74 7.61 3aatA1 HIS 166 H -1.05 0.23 -0.02 -0.55 8.41 7.03 3aatA1 HIS 166 HA -0.48 -0.02 0.16 -0.75 4.63 3.53 3aatA1 HIS 166 HB2 -0.08 -0.01 0.17 -0.04 3.26 3.30 3aatA1 HIS 166 HB3 -0.12 0.02 0.06 -0.04 3.20 3.12 3aatA1 HIS 166 HD2 -0.45 -0.04 -0.03 -0.04 6.97 6.40 3aatA1 HIS 166 HE1 -0.25 0.00 0.07 -0.04 7.75 7.53 3aatA1 THR 167 H -0.32 0.64 0.57 -0.55 8.28 8.62 3aatA1 THR 167 HA 0.08 0.13 0.72 -0.75 4.39 4.56 3aatA1 THR 167 HB -0.07 -0.06 0.04 -0.04 4.32 4.19 3aatA1 THR 167 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 3aatA1 LEU 168 H -0.11 0.15 0.14 -0.55 8.37 7.99 3aatA1 LEU 168 HA -0.25 0.31 0.71 -0.75 4.35 4.37 3aatA1 LEU 168 HB2 -0.56 0.05 -0.05 -0.04 1.64 1.04 3aatA1 LEU 168 HB3 -0.29 -0.03 0.12 -0.04 1.64 1.39 3aatA1 LEU 168 HG -0.19 -0.17 -0.25 -0.04 1.64 0.98 3aatA1 LEU 168 HD13 -0.80 0.11 -0.11 -0.04 0.93 0.08 3aatA1 LEU 168 HD23 -0.46 0.01 -0.12 -0.04 0.89 0.27 3aatA1 ASP 169 H -0.15 0.58 0.36 -0.55 8.40 8.64 3aatA1 ASP 169 HA -0.07 0.08 0.52 -0.75 4.63 4.41 3aatA1 ASP 169 HB2 -0.11 -0.10 0.19 -0.04 2.71 2.65 3aatA1 ASP 169 HB3 -0.05 -0.09 0.17 -0.04 2.70 2.70 3aatA1 PHE 170 H 0.07 0.56 0.29 -0.55 8.34 8.70 3aatA1 PHE 170 HA -0.15 0.10 0.22 -0.75 4.62 4.04 3aatA1 PHE 170 HB2 -0.10 0.10 0.14 -0.04 3.15 3.25 3aatA1 PHE 170 HB3 -0.07 -0.05 -0.01 -0.04 3.06 2.90 3aatA1 PHE 170 HD2 -0.08 0.01 0.01 -0.04 7.28 7.17 3aatA1 PHE 170 HE2 -0.04 0.04 -0.01 -0.04 7.38 7.33 3aatA1 PHE 170 HZ 0.00 0.06 0.02 -0.04 7.32 7.36 3aatA1 ASP 171 H 0.06 0.11 -0.13 -0.55 8.40 7.90 3aatA1 ASP 171 HA -0.18 0.12 0.46 -0.75 4.63 4.28 3aatA1 ASP 171 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.70 3aatA1 ASP 171 HB3 -0.05 0.08 -0.03 -0.04 2.70 2.67 3aatA1 ALA 172 H -0.03 0.10 -0.13 -0.55 8.40 7.78 3aatA1 ALA 172 HA -0.02 0.09 0.25 -0.75 4.34 3.90 3aatA1 ALA 172 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 3aatA1 LEU 173 H -0.04 0.29 -0.68 -0.55 8.37 7.40 3aatA1 LEU 173 HA 0.12 -0.03 0.41 -0.75 4.35 4.09 3aatA1 LEU 173 HB2 0.07 0.01 -0.07 -0.04 1.64 1.61 3aatA1 LEU 173 HB3 -0.06 0.21 0.18 -0.04 1.64 1.94 3aatA1 LEU 173 HG 0.15 0.00 -0.04 -0.04 1.64 1.71 3aatA1 LEU 173 HD13 0.25 -0.00 -0.19 -0.04 0.93 0.95 3aatA1 LEU 173 HD23 0.32 0.04 -0.08 -0.04 0.89 1.13 3aatA1 ILE 174 H -0.24 0.52 0.12 -0.55 8.25 8.11 3aatA1 ILE 174 HA -0.06 0.06 0.34 -0.75 4.18 3.76 3aatA1 ILE 174 HB -0.28 0.08 0.18 -0.04 1.89 1.83 3aatA1 ILE 174 HG12 -0.65 0.05 0.14 -0.04 1.49 0.99 3aatA1 ILE 174 HG13 -0.82 -0.05 0.02 -0.04 1.21 0.33 3aatA1 ILE 174 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.71 3aatA1 ILE 174 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.76 3aatA1 ASN 175 H -0.08 0.34 -0.39 -0.55 8.53 7.84 3aatA1 ASN 175 HA -0.04 0.05 0.41 -0.75 4.76 4.44 3aatA1 ASN 175 HB2 -0.04 -0.09 -0.05 -0.04 2.88 2.67 3aatA1 ASN 175 HB3 -0.02 0.01 -0.08 -0.04 2.79 2.66 3aatA1 ASN 175 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.82 3aatA1 ASN 175 HD22 -0.10 0.28 0.03 -0.04 7.74 7.91 3aatA1 SER 176 H -0.01 0.33 -0.19 -0.55 8.46 8.04 3aatA1 SER 176 HA 0.01 0.08 0.49 -0.75 4.49 4.31 3aatA1 SER 176 HB2 0.11 0.05 0.20 -0.04 3.95 4.26 3aatA1 SER 176 HB3 0.06 0.16 0.31 -0.04 3.93 4.42 3aatA1 LEU 177 H -0.08 0.61 -0.25 -0.55 8.37 8.09 3aatA1 LEU 177 HA -0.61 0.03 0.27 -0.75 4.35 3.29 3aatA1 LEU 177 HB2 -0.12 0.07 0.01 -0.04 1.64 1.56 3aatA1 LEU 177 HB3 -0.03 0.05 -0.21 -0.04 1.64 1.41 3aatA1 LEU 177 HG -1.30 0.02 -0.08 -0.04 1.64 0.24 3aatA1 LEU 177 HD13 -0.78 -0.02 -0.08 -0.04 0.93 0.01 3aatA1 LEU 177 HD23 -0.29 -0.01 -0.13 -0.04 0.89 0.41 3aatA1 ASN 178 H -0.05 0.38 -0.28 -0.55 8.53 8.03 3aatA1 ASN 178 HA 0.09 0.04 0.36 -0.75 4.76 4.50 3aatA1 ASN 178 HB2 -0.01 0.14 0.12 -0.04 2.88 3.09 3aatA1 ASN 178 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 3aatA1 ASN 178 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 3aatA1 ASN 178 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 3aatA1 GLU 179 H -0.22 0.29 -0.68 -0.55 8.60 7.45 3aatA1 GLU 179 HA 0.01 0.06 0.41 -0.75 4.29 4.02 3aatA1 GLU 179 HB2 0.01 0.08 0.08 -0.04 2.09 2.22 3aatA1 GLU 179 HB3 0.17 -0.03 -0.07 -0.04 1.99 2.02 3aatA1 GLU 179 HG2 0.08 -0.00 0.06 -0.04 2.34 2.44 3aatA1 GLU 179 HG3 0.11 -0.05 0.03 -0.04 2.34 2.38 3aatA1 ALA 180 H -0.40 0.42 -0.39 -0.55 8.40 7.48 3aatA1 ALA 180 HA 0.08 -0.03 0.24 -0.75 4.34 3.88 3aatA1 ALA 180 HB3 -1.12 -0.01 0.07 -0.04 1.41 0.31 3aatA1 GLN 181 H 0.16 0.20 0.10 -0.55 8.47 8.38 3aatA1 GLN 181 HA 0.23 0.14 0.25 -0.75 4.36 4.22 3aatA1 GLN 181 HB2 0.11 -0.13 0.24 -0.04 2.15 2.33 3aatA1 GLN 181 HB3 0.13 0.61 0.60 -0.04 2.02 3.31 3aatA1 GLN 181 HG2 0.19 -0.13 -0.32 -0.04 2.40 2.10 3aatA1 GLN 181 HG3 0.13 -0.11 -0.13 -0.04 2.39 2.24 3aatA1 GLN 181 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.98 3aatA1 GLN 181 HE22 0.10 -0.07 -0.06 -0.04 7.69 7.61 3aatA1 ALA 182 H 0.12 0.24 0.22 -0.55 8.40 8.43 3aatA1 ALA 182 HA 0.10 0.07 0.72 -0.75 4.34 4.48 3aatA1 ALA 182 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 3aatA1 GLY 183 H 0.11 0.11 -0.07 -0.55 8.43 8.03 3aatA1 GLY 183 HA2 0.12 0.15 0.72 -0.51 4.01 4.50 3aatA1 GLY 183 HA3 0.09 0.10 0.46 -0.51 4.01 4.15 3aatA1 ASP 184 H 0.24 0.38 -0.30 -0.55 8.40 8.18 3aatA1 ASP 184 HA 0.13 0.06 1.01 -0.75 4.63 5.08 3aatA1 ASP 184 HB2 0.20 0.21 0.20 -0.04 2.71 3.28 3aatA1 ASP 184 HB3 0.30 0.02 -0.12 -0.04 2.70 2.86 3aatA1 VAL 185 H 0.06 0.38 0.29 -0.55 8.24 8.42 3aatA1 VAL 185 HA 0.10 0.38 0.90 -0.75 4.13 4.75 3aatA1 VAL 185 HB 0.10 0.06 0.03 -0.04 2.12 2.27 3aatA1 VAL 185 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 3aatA1 VAL 185 HG23 -0.03 -0.04 -0.21 -0.04 0.95 0.62 3aatA1 VAL 186 H -0.03 0.61 0.19 -0.55 8.24 8.46 3aatA1 VAL 186 HA -0.29 0.10 0.92 -0.75 4.13 4.11 3aatA1 VAL 186 HB -0.31 0.00 0.05 -0.04 2.12 1.82 3aatA1 VAL 186 HG13 -1.14 -0.01 -0.21 -0.04 0.97 -0.44 3aatA1 VAL 186 HG23 -1.01 0.02 -0.17 -0.04 0.95 -0.25 3aatA1 LEU 187 H -0.25 0.47 0.22 -0.55 8.37 8.27 3aatA1 LEU 187 HA -0.21 0.23 0.71 -0.75 4.35 4.32 3aatA1 LEU 187 HB2 -0.21 -0.07 0.03 -0.04 1.64 1.35 3aatA1 LEU 187 HB3 -0.10 0.11 0.22 -0.04 1.64 1.83 3aatA1 LEU 187 HG -0.13 0.01 -0.17 -0.04 1.64 1.32 3aatA1 LEU 187 HD13 0.04 0.04 -0.06 -0.04 0.93 0.90 3aatA1 LEU 187 HD23 -0.52 -0.03 -0.06 -0.04 0.89 0.24 3aatA1 PHE 188 H -0.22 0.55 0.41 -0.55 8.34 8.53 3aatA1 PHE 188 HA 0.15 0.26 0.94 -0.75 4.62 5.21 3aatA1 PHE 188 HB2 -0.85 -0.08 -0.08 -0.04 3.15 2.09 3aatA1 PHE 188 HB3 0.14 -0.03 0.13 -0.04 3.06 3.26 3aatA1 PHE 188 HD2 -0.37 -0.03 -0.07 -0.04 7.28 6.76 3aatA1 PHE 188 HE2 0.11 0.00 -0.09 -0.04 7.38 7.36 3aatA1 PHE 188 HZ 0.36 0.03 -0.11 -0.04 7.32 7.55 3aatA1 HIS 189 H 0.48 0.31 0.16 -0.55 8.41 8.82 3aatA1 HIS 189 HA 0.11 0.42 0.90 -0.75 4.63 5.31 3aatA1 HIS 189 HB2 0.22 -0.01 0.19 -0.04 3.26 3.62 3aatA1 HIS 189 HB3 0.13 0.02 -0.11 -0.04 3.20 3.20 3aatA1 HIS 189 HD2 0.20 0.08 -0.05 -0.04 6.97 7.16 3aatA1 HIS 189 HE1 -0.01 -0.10 0.13 -0.04 7.75 7.73 3aatA1 GLY 190 H -0.09 0.31 0.09 -0.55 8.43 8.20 3aatA1 GLY 190 HA2 0.27 0.06 0.30 -0.51 4.01 4.13 3aatA1 GLY 190 HA3 -1.03 -0.01 0.29 -0.51 4.01 2.75 3aatA1 CYS 191 H -0.37 0.19 0.04 -0.55 8.50 7.81 3aatA1 CYS 191 HA 0.21 0.16 0.95 -0.75 4.58 5.14 3aatA1 CYS 191 HB2 0.15 -0.07 0.14 -0.04 2.97 3.14 3aatA1 CYS 191 HB3 0.09 0.15 0.13 -0.04 2.97 3.29 3aatA1 CYS 192 H 0.17 0.17 0.03 -0.55 8.50 8.32 3aatA1 CYS 192 HA 0.14 -0.72 0.60 -0.75 4.58 3.84 3aatA1 CYS 192 HB2 0.10 -0.05 -0.04 -0.04 2.97 2.93 3aatA1 CYS 192 HB3 0.08 0.02 -0.33 -0.04 2.97 2.70 3aatA1 HIS 193 H 0.17 0.18 0.01 -0.55 8.41 8.22 3aatA1 HIS 193 HA -0.25 -0.12 0.35 -0.75 4.63 3.85 3aatA1 HIS 193 HB2 -0.16 0.05 0.15 -0.04 3.26 3.27 3aatA1 HIS 193 HB3 -0.12 0.08 0.16 -0.04 3.20 3.27 3aatA1 HIS 193 HD2 -1.33 -0.05 0.04 -0.04 6.97 5.58 3aatA1 HIS 193 HE1 -0.48 -0.00 -0.24 -0.04 7.75 6.99 3aatA1 ASN 194 H -0.38 0.15 0.10 -0.55 8.53 7.85 3aatA1 ASN 194 HA -0.40 0.09 0.58 -0.75 4.76 4.28 3aatA1 ASN 194 HB2 -0.16 0.03 0.04 -0.04 2.88 2.75 3aatA1 ASN 194 HB3 -0.08 -0.07 0.16 -0.04 2.79 2.77 3aatA1 ASN 194 HD21 -0.27 0.02 -0.00 -0.04 7.03 6.74 3aatA1 ASN 194 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 3aatA1 PRO 195 HA -0.44 0.00 0.25 -0.51 4.44 3.75 3aatA1 PRO 195 HB2 0.23 0.03 -0.10 -0.04 2.28 2.40 3aatA1 PRO 195 HB3 -1.36 0.01 0.01 -0.04 2.02 0.63 3aatA1 PRO 195 HG2 -0.42 0.05 -0.08 -0.04 2.03 1.53 3aatA1 PRO 195 HG3 -0.63 -0.03 -0.30 -0.04 2.03 1.03 3aatA1 PRO 195 HD2 -0.24 0.07 -0.04 -0.04 3.68 3.44 3aatA1 PRO 195 HD3 -0.30 0.20 0.22 -0.04 3.65 3.72 3aatA1 THR 196 H -0.15 0.20 -0.36 -0.55 8.28 7.43 3aatA1 THR 196 HA -0.02 0.14 0.70 -0.75 4.39 4.45 3aatA1 THR 196 HB -0.26 -0.03 -0.04 -0.04 4.32 3.95 3aatA1 THR 196 HG23 -0.57 -0.00 -0.01 -0.04 1.22 0.60 3aatA1 GLY 197 H 0.04 0.50 0.07 -0.55 8.43 8.49 3aatA1 GLY 197 HA2 0.04 0.02 0.14 -0.51 4.01 3.71 3aatA1 GLY 197 HA3 0.04 0.16 0.62 -0.51 4.01 4.31 3aatA1 ILE 198 H 0.12 0.85 0.51 -0.55 8.25 9.17 3aatA1 ILE 198 HA 0.06 0.19 0.86 -0.75 4.18 4.53 3aatA1 ILE 198 HB 0.02 -0.04 -0.09 -0.04 1.89 1.74 3aatA1 ILE 198 HG12 0.25 -0.03 -0.19 -0.04 1.49 1.48 3aatA1 ILE 198 HG13 0.07 -0.06 -0.32 -0.04 1.21 0.86 3aatA1 ILE 198 HG23 0.04 -0.01 0.05 -0.04 0.93 0.97 3aatA1 ILE 198 HD13 0.20 0.01 0.01 -0.04 0.88 1.06 3aatA1 ASP 199 H -0.01 0.22 0.17 -0.55 8.40 8.24 3aatA1 ASP 199 HA -0.05 0.13 0.80 -0.75 4.63 4.76 3aatA1 ASP 199 HB2 -0.04 0.37 -0.21 -0.04 2.71 2.79 3aatA1 ASP 199 HB3 0.04 -0.08 0.05 -0.04 2.70 2.67 3aatA1 PRO 200 HA -0.49 0.02 0.56 -0.51 4.44 4.02 3aatA1 PRO 200 HB2 -1.46 0.04 0.01 -0.04 2.28 0.83 3aatA1 PRO 200 HB3 -0.75 0.01 0.01 -0.04 2.02 1.25 3aatA1 PRO 200 HG2 -2.02 0.10 0.09 -0.04 2.03 0.15 3aatA1 PRO 200 HG3 -0.64 0.06 0.05 -0.04 2.03 1.46 3aatA1 PRO 200 HD2 -0.79 0.10 0.28 -0.04 3.68 3.22 3aatA1 PRO 200 HD3 -0.30 0.14 0.33 -0.04 3.65 3.78 3aatA1 THR 201 H -0.24 0.05 0.18 -0.55 8.28 7.72 3aatA1 THR 201 HA 0.00 0.20 0.59 -0.75 4.39 4.42 3aatA1 THR 201 HB -0.01 -0.11 0.13 -0.04 4.32 4.28 3aatA1 THR 201 HG23 -0.03 0.05 0.08 -0.04 1.22 1.29 3aatA1 LEU 202 H 0.11 0.20 0.12 -0.55 8.37 8.25 3aatA1 LEU 202 HA 0.32 0.11 0.25 -0.75 4.35 4.28 3aatA1 LEU 202 HB2 0.11 0.01 0.14 -0.04 1.64 1.85 3aatA1 LEU 202 HB3 0.09 0.00 -0.04 -0.04 1.64 1.65 3aatA1 LEU 202 HG 0.12 0.04 -0.09 -0.04 1.64 1.66 3aatA1 LEU 202 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 3aatA1 LEU 202 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 3aatA1 GLU 203 H 0.05 0.08 -0.19 -0.55 8.60 7.99 3aatA1 GLU 203 HA 0.08 0.14 0.39 -0.75 4.29 4.15 3aatA1 GLU 203 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 3aatA1 GLU 203 HB3 0.03 0.09 0.04 -0.04 1.99 2.10 3aatA1 GLU 203 HG2 0.04 0.01 0.02 -0.04 2.34 2.38 3aatA1 GLU 203 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 3aatA1 GLN 204 H -0.08 0.04 -0.22 -0.55 8.47 7.66 3aatA1 GLN 204 HA -0.10 0.03 0.37 -0.75 4.36 3.91 3aatA1 GLN 204 HB2 -0.34 -0.09 0.26 -0.04 2.15 1.94 3aatA1 GLN 204 HB3 -0.58 0.07 0.10 -0.04 2.02 1.57 3aatA1 GLN 204 HG2 -1.43 0.06 0.08 -0.04 2.40 1.07 3aatA1 GLN 204 HG3 -0.39 -0.05 0.07 -0.04 2.39 1.98 3aatA1 GLN 204 HE21 -0.26 0.14 0.12 -0.04 6.97 6.92 3aatA1 GLN 204 HE22 -0.24 -0.11 0.14 -0.04 7.69 7.43 3aatA1 TRP 205 H 0.17 0.62 -0.20 -0.55 7.97 8.01 3aatA1 TRP 205 HA 0.07 0.02 0.45 -0.75 4.62 4.40 3aatA1 TRP 205 HB2 0.05 0.13 0.09 -0.04 3.23 3.46 3aatA1 TRP 205 HB3 0.11 0.03 -0.05 -0.04 3.23 3.28 3aatA1 TRP 205 HD1 0.03 -0.08 -0.24 -0.04 7.22 6.89 3aatA1 TRP 205 HE1 0.04 0.06 0.15 -0.04 10.20 10.40 3aatA1 TRP 205 HE3 0.00 -0.01 0.19 -0.04 7.59 7.73 3aatA1 TRP 205 HZ2 0.03 0.29 0.23 -0.04 7.44 7.94 3aatA1 TRP 205 HZ3 -1.17 0.03 -0.01 -0.04 7.13 5.93 3aatA1 TRP 205 HH2 -0.33 -0.02 -0.02 -0.04 7.19 6.78 3aatA1 GLN 206 H 0.31 0.40 -0.45 -0.55 8.47 8.18 3aatA1 GLN 206 HA 0.21 0.03 0.40 -0.75 4.36 4.24 3aatA1 GLN 206 HB2 0.14 0.18 0.31 -0.04 2.15 2.74 3aatA1 GLN 206 HB3 0.11 -0.06 0.00 -0.04 2.02 2.03 3aatA1 GLN 206 HG2 0.12 -0.01 -0.00 -0.04 2.40 2.47 3aatA1 GLN 206 HG3 0.17 0.21 -0.01 -0.04 2.39 2.72 3aatA1 GLN 206 HE21 0.06 -0.03 -0.07 -0.04 6.97 6.89 3aatA1 GLN 206 HE22 0.07 0.01 -0.07 -0.04 7.69 7.67 3aatA1 THR 207 H 0.20 0.40 0.02 -0.55 8.28 8.36 3aatA1 THR 207 HA 0.11 0.05 0.56 -0.75 4.39 4.35 3aatA1 THR 207 HB 0.34 0.07 0.05 -0.04 4.32 4.74 3aatA1 THR 207 HG23 0.16 -0.01 -0.10 -0.04 1.22 1.23 3aatA1 LEU 208 H 0.33 0.56 -0.12 -0.55 8.37 8.59 3aatA1 LEU 208 HA 0.33 0.00 0.41 -0.75 4.35 4.34 3aatA1 LEU 208 HB2 0.45 0.13 0.19 -0.04 1.64 2.38 3aatA1 LEU 208 HB3 0.46 0.04 0.03 -0.04 1.64 2.13 3aatA1 LEU 208 HG 0.31 0.01 0.00 -0.04 1.64 1.93 3aatA1 LEU 208 HD13 0.38 -0.00 -0.01 -0.04 0.93 1.25 3aatA1 LEU 208 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 3aatA1 ALA 209 H 0.23 0.31 -0.37 -0.55 8.40 8.03 3aatA1 ALA 209 HA -0.92 0.05 0.29 -0.75 4.34 3.00 3aatA1 ALA 209 HB3 -0.32 0.06 0.03 -0.04 1.41 1.13 3aatA1 GLN 210 H 0.01 0.27 -0.21 -0.55 8.47 8.00 3aatA1 GLN 210 HA -0.05 0.04 0.37 -0.75 4.36 3.96 3aatA1 GLN 210 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.18 3aatA1 GLN 210 HB3 0.01 0.04 0.21 -0.04 2.02 2.24 3aatA1 GLN 210 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.35 3aatA1 GLN 210 HG3 -0.04 -0.01 -0.03 -0.04 2.39 2.28 3aatA1 GLN 210 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 3aatA1 GLN 210 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 3aatA1 LEU 211 H 0.00 0.50 -0.01 -0.55 8.37 8.32 3aatA1 LEU 211 HA -0.18 -0.05 0.28 -0.75 4.35 3.64 3aatA1 LEU 211 HB2 0.08 0.19 0.22 -0.04 1.64 2.09 3aatA1 LEU 211 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 3aatA1 LEU 211 HG 0.02 -0.09 -0.00 -0.04 1.64 1.52 3aatA1 LEU 211 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3aatA1 LEU 211 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 3aatA1 SER 212 H 0.04 1.02 0.04 -0.55 8.46 9.02 3aatA1 SER 212 HA -0.59 -0.12 0.23 -0.75 4.49 3.26 3aatA1 SER 212 HB2 0.62 -0.14 -0.00 -0.04 3.95 4.39 3aatA1 SER 212 HB3 -0.02 0.05 0.10 -0.04 3.93 4.01 3aatA1 VAL 213 H -0.15 0.56 -0.12 -0.55 8.24 7.98 3aatA1 VAL 213 HA -0.23 0.19 0.71 -0.75 4.13 4.04 3aatA1 VAL 213 HB -0.17 -0.07 0.05 -0.04 2.12 1.88 3aatA1 VAL 213 HG13 -0.25 -0.03 0.13 -0.04 0.97 0.79 3aatA1 VAL 213 HG23 -0.26 0.05 0.11 -0.04 0.95 0.81 3aatA1 GLU 214 H -0.23 0.57 0.15 -0.55 8.60 8.54 3aatA1 GLU 214 HA -0.16 0.10 0.75 -0.75 4.29 4.22 3aatA1 GLU 214 HB2 -0.16 0.02 0.09 -0.04 2.09 2.00 3aatA1 GLU 214 HB3 -0.13 -0.08 0.18 -0.04 1.99 1.92 3aatA1 GLU 214 HG2 -0.12 0.06 0.02 -0.04 2.34 2.26 3aatA1 GLU 214 HG3 -0.09 -0.09 0.03 -0.04 2.34 2.15 3aatA1 LYS 215 H -0.49 0.32 -0.62 -0.55 8.42 7.07 3aatA1 LYS 215 HA -0.27 0.21 1.05 -0.75 4.32 4.55 3aatA1 LYS 215 HB2 -1.48 0.12 -0.23 -0.04 1.87 0.24 3aatA1 LYS 215 HB3 -0.63 -0.09 -0.14 -0.04 1.79 0.89 3aatA1 LYS 215 HG2 -0.28 0.05 -0.22 -0.04 1.46 0.97 3aatA1 LYS 215 HG3 -0.52 0.01 -0.22 -0.04 1.46 0.69 3aatA1 LYS 215 HD2 -0.13 -0.05 -0.15 -0.04 1.69 1.32 3aatA1 LYS 215 HD3 -0.07 0.02 -0.11 -0.04 1.68 1.48 3aatA1 LYS 215 HE2 -0.05 -0.06 -0.05 -0.04 2.99 2.78 3aatA1 LYS 215 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 3aatA1 GLY 216 H -0.32 0.41 -0.02 -0.55 8.43 7.96 3aatA1 GLY 216 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.79 3aatA1 GLY 216 HA3 0.02 -0.09 0.88 -0.51 4.01 4.31 3aatA1 TRP 217 H 0.53 0.09 0.08 -0.55 7.97 8.12 3aatA1 TRP 217 HA 0.07 0.32 0.54 -0.75 4.62 4.80 3aatA1 TRP 217 HB2 0.15 0.16 0.10 -0.04 3.23 3.59 3aatA1 TRP 217 HB3 0.09 -0.12 -0.17 -0.04 3.23 2.99 3aatA1 TRP 217 HD1 -0.01 0.11 -0.19 -0.04 7.22 7.09 3aatA1 TRP 217 HE1 -0.13 -0.02 -0.27 -0.04 10.20 9.73 3aatA1 TRP 217 HE3 0.20 0.02 -0.07 -0.04 7.59 7.70 3aatA1 TRP 217 HZ2 -0.18 0.06 -0.28 -0.04 7.44 6.99 3aatA1 TRP 217 HZ3 0.13 -0.05 -0.08 -0.04 7.13 7.09 3aatA1 TRP 217 HH2 -0.08 -0.08 -0.17 -0.04 7.19 6.83 3aatA1 LEU 218 H 0.25 0.18 0.00 -0.55 8.37 8.25 3aatA1 LEU 218 HA 0.30 0.24 0.58 -0.75 4.35 4.72 3aatA1 LEU 218 HB2 0.19 0.03 -0.03 -0.04 1.64 1.79 3aatA1 LEU 218 HB3 0.18 -0.06 0.00 -0.04 1.64 1.72 3aatA1 LEU 218 HG 0.18 -0.08 -0.33 -0.04 1.64 1.38 3aatA1 LEU 218 HD13 0.22 0.03 -0.18 -0.04 0.93 0.96 3aatA1 LEU 218 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 3aatA1 PRO 219 HA 0.18 0.25 0.70 -0.51 4.44 5.07 3aatA1 PRO 219 HB2 0.53 -0.12 -0.01 -0.04 2.28 2.64 3aatA1 PRO 219 HB3 0.83 -0.00 0.06 -0.04 2.02 2.86 3aatA1 PRO 219 HG2 0.20 -0.03 0.11 -0.04 2.03 2.27 3aatA1 PRO 219 HG3 0.62 0.16 0.10 -0.04 2.03 2.87 3aatA1 PRO 219 HD2 0.36 -0.02 0.31 -0.04 3.68 4.30 3aatA1 PRO 219 HD3 0.45 0.48 0.51 -0.04 3.65 5.05 3aatA1 LEU 220 H 0.02 0.46 0.18 -0.55 8.37 8.49 3aatA1 LEU 220 HA 0.23 0.41 0.90 -0.75 4.35 5.15 3aatA1 LEU 220 HB2 0.16 0.06 -0.10 -0.04 1.64 1.73 3aatA1 LEU 220 HB3 0.08 -0.03 -0.06 -0.04 1.64 1.58 3aatA1 LEU 220 HG 0.16 -0.05 -0.29 -0.04 1.64 1.41 3aatA1 LEU 220 HD13 0.18 -0.00 -0.17 -0.04 0.93 0.90 3aatA1 LEU 220 HD23 0.23 -0.01 -0.13 -0.04 0.89 0.95 3aatA1 PHE 221 H 0.40 0.48 0.42 -0.55 8.34 9.09 3aatA1 PHE 221 HA 0.15 0.17 0.79 -0.75 4.62 4.98 3aatA1 PHE 221 HB2 0.18 -0.03 0.10 -0.04 3.15 3.36 3aatA1 PHE 221 HB3 0.20 -0.10 -0.11 -0.04 3.06 3.02 3aatA1 PHE 221 HD2 -0.05 -0.05 -0.16 -0.04 7.28 6.99 3aatA1 PHE 221 HE2 -0.78 0.04 -0.12 -0.04 7.38 6.48 3aatA1 PHE 221 HZ -1.38 0.09 -0.22 -0.04 7.32 5.76 3aatA1 ASP 222 H 0.11 0.92 0.46 -0.55 8.40 9.34 3aatA1 ASP 222 HA 0.12 0.13 0.90 -0.75 4.63 5.02 3aatA1 ASP 222 HB2 0.09 0.06 0.07 -0.04 2.71 2.90 3aatA1 ASP 222 HB3 -0.16 0.01 0.21 -0.04 2.70 2.71 3aatA1 PHE 223 H 0.16 1.00 0.32 -0.55 8.34 9.28 3aatA1 PHE 223 HA 0.05 0.13 0.79 -0.75 4.62 4.84 3aatA1 PHE 223 HB2 0.11 -0.04 -0.34 -0.04 3.15 2.83 3aatA1 PHE 223 HB3 -0.03 -0.01 0.07 -0.04 3.06 3.05 3aatA1 PHE 223 HD2 0.02 0.02 -0.14 -0.04 7.28 7.14 3aatA1 PHE 223 HE2 -0.11 -0.06 -0.06 -0.04 7.38 7.12 3aatA1 PHE 223 HZ -0.05 0.04 -0.34 -0.04 7.32 6.93 3aatA1 ALA 224 H 0.03 0.34 0.23 -0.55 8.40 8.46 3aatA1 ALA 224 HA -0.19 0.07 0.85 -0.75 4.34 4.32 3aatA1 ALA 224 HB3 -0.53 0.01 0.10 -0.04 1.41 0.94 3aatA1 TYR 225 H -0.13 0.03 0.17 -0.55 8.29 7.80 3aatA1 TYR 225 HA 0.21 0.00 0.27 -0.75 4.56 4.28 3aatA1 TYR 225 HB2 0.07 0.45 0.21 -0.04 3.06 3.74 3aatA1 TYR 225 HB3 0.09 -0.02 0.13 -0.04 2.98 3.13 3aatA1 TYR 225 HD2 -0.26 0.07 -0.08 -0.04 7.15 6.84 3aatA1 TYR 225 HE2 -0.21 0.02 -0.03 -0.04 6.85 6.58 3aatA1 GLN 226 H 0.29 0.09 -0.14 -0.55 8.47 8.17 3aatA1 GLN 226 HA 0.36 -0.02 0.47 -0.75 4.36 4.42 3aatA1 GLN 226 HB2 0.53 0.03 -0.05 -0.04 2.15 2.61 3aatA1 GLN 226 HB3 0.16 -0.01 0.04 -0.04 2.02 2.16 3aatA1 GLN 226 HG2 0.15 -0.03 -0.12 -0.04 2.40 2.36 3aatA1 GLN 226 HG3 0.31 -0.08 -0.00 -0.04 2.39 2.57 3aatA1 GLN 226 HE21 -0.10 0.20 -0.17 -0.04 6.97 6.86 3aatA1 GLN 226 HE22 0.03 0.65 0.04 -0.04 7.69 8.37 3aatA1 GLY 227 H 0.19 0.08 0.14 -0.55 8.43 8.30 3aatA1 GLY 227 HA2 0.00 -0.19 -0.14 -0.51 4.01 3.18 3aatA1 GLY 227 HA3 -0.06 0.20 0.56 -0.51 4.01 4.20 3aatA1 PHE 228 H 0.32 0.42 -0.12 -0.55 8.34 8.41 3aatA1 PHE 228 HA 0.02 0.27 0.69 -0.75 4.62 4.85 3aatA1 PHE 228 HB2 0.15 0.09 0.01 -0.04 3.15 3.36 3aatA1 PHE 228 HB3 0.05 0.01 0.04 -0.04 3.06 3.13 3aatA1 PHE 228 HD2 0.12 -0.00 -0.20 -0.04 7.28 7.16 3aatA1 PHE 228 HE2 -0.03 -0.08 -0.30 -0.04 7.38 6.92 3aatA1 PHE 228 HZ -0.08 0.10 -0.10 -0.04 7.32 7.21 3aatA1 ALA 229 H 0.17 -0.14 -0.08 -0.55 8.40 7.80 3aatA1 ALA 229 HA 0.10 0.23 0.71 -0.75 4.34 4.63 3aatA1 ALA 229 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 3aatA1 ARG 230 H 0.08 -0.18 0.07 -0.55 8.46 7.88 3aatA1 ARG 230 HA 0.03 0.33 0.81 -0.75 4.34 4.75 3aatA1 ARG 230 HB2 0.05 -0.14 0.05 -0.04 1.90 1.82 3aatA1 ARG 230 HB3 0.03 0.02 -0.04 -0.04 1.80 1.77 3aatA1 ARG 230 HG2 0.04 0.09 -0.04 -0.04 1.67 1.72 3aatA1 ARG 230 HG3 0.06 -0.01 -0.22 -0.04 1.67 1.46 3aatA1 ARG 230 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.18 3aatA1 ARG 230 HD3 0.05 0.05 -0.03 -0.04 3.22 3.26 3aatA1 GLY 231 H 0.06 0.02 0.15 -0.55 8.43 8.11 3aatA1 GLY 231 HA2 -0.04 0.32 0.46 -0.51 4.01 4.24 3aatA1 GLY 231 HA3 -0.01 0.13 0.29 -0.51 4.01 3.91 3aatA1 LEU 233 H -0.05 0.28 0.14 -0.55 8.37 8.20 3aatA1 LEU 233 HA 0.05 0.03 0.29 -0.75 4.35 3.97 3aatA1 LEU 233 HB2 -0.08 0.03 0.20 -0.04 1.64 1.75 3aatA1 LEU 233 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 3aatA1 LEU 233 HG 0.15 0.06 -0.05 -0.04 1.64 1.76 3aatA1 LEU 233 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.84 3aatA1 LEU 233 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 3aatA1 GLU 234 H 0.01 0.10 -0.06 -0.55 8.60 8.10 3aatA1 GLU 234 HA 0.01 0.23 0.52 -0.75 4.29 4.29 3aatA1 GLU 234 HB2 0.01 0.07 0.05 -0.04 2.09 2.17 3aatA1 GLU 234 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 3aatA1 GLU 234 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 3aatA1 GLU 234 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 3aatA1 GLU 235 H 0.03 0.08 -0.24 -0.55 8.60 7.93 3aatA1 GLU 235 HA 0.04 0.16 0.30 -0.75 4.29 4.05 3aatA1 GLU 235 HB2 0.06 -0.04 -0.06 -0.04 2.09 2.02 3aatA1 GLU 235 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 3aatA1 GLU 235 HG2 0.02 -0.11 -0.03 -0.04 2.34 2.19 3aatA1 GLU 235 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.13 3aatA1 ASP 236 H 0.09 0.47 -0.17 -0.55 8.40 8.24 3aatA1 ASP 236 HA 0.15 0.04 0.52 -0.75 4.63 4.59 3aatA1 ASP 236 HB2 0.16 0.35 0.21 -0.04 2.71 3.38 3aatA1 ASP 236 HB3 0.26 0.01 0.13 -0.04 2.70 3.06 3aatA1 ALA 237 H 0.10 0.36 -0.39 -0.55 8.40 7.92 3aatA1 ALA 237 HA 0.36 0.01 0.47 -0.75 4.34 4.43 3aatA1 ALA 237 HB3 -0.06 0.09 0.13 -0.04 1.41 1.53 3aatA1 GLU 238 H 0.03 0.33 -0.42 -0.55 8.60 8.00 3aatA1 GLU 238 HA -0.02 0.05 0.27 -0.75 4.29 3.83 3aatA1 GLU 238 HB2 0.04 0.21 0.11 -0.04 2.09 2.41 3aatA1 GLU 238 HB3 0.03 -0.04 -0.08 -0.04 1.99 1.85 3aatA1 GLU 238 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 3aatA1 GLU 238 HG3 0.03 0.00 0.12 -0.04 2.34 2.45 3aatA1 GLY 239 H -0.25 0.22 -0.32 -0.55 8.43 7.53 3aatA1 GLY 239 HA2 -0.98 0.04 0.40 -0.51 4.01 2.97 3aatA1 GLY 239 HA3 -1.62 0.13 0.29 -0.51 4.01 2.30 3aatA1 LEU 240 H -0.38 0.08 -0.13 -0.55 8.37 7.40 3aatA1 LEU 240 HA -1.48 0.01 0.28 -0.75 4.35 2.41 3aatA1 LEU 240 HB2 0.09 -0.13 0.13 -0.04 1.64 1.68 3aatA1 LEU 240 HB3 -0.18 0.24 0.19 -0.04 1.64 1.85 3aatA1 LEU 240 HG -0.27 -0.10 -0.04 -0.04 1.64 1.19 3aatA1 LEU 240 HD13 -0.57 0.05 -0.08 -0.04 0.93 0.29 3aatA1 LEU 240 HD23 -0.21 0.01 -0.18 -0.04 0.89 0.47 3aatA1 ARG 241 H -0.14 1.06 -0.06 -0.55 8.46 8.77 3aatA1 ARG 241 HA 0.04 -0.02 0.20 -0.75 4.34 3.81 3aatA1 ARG 241 HB2 -0.03 -0.02 -0.09 -0.04 1.90 1.72 3aatA1 ARG 241 HB3 0.02 -0.05 -0.09 -0.04 1.80 1.63 3aatA1 ARG 241 HG2 0.06 0.03 -0.03 -0.04 1.67 1.70 3aatA1 ARG 241 HG3 0.11 -0.07 -0.00 -0.04 1.67 1.67 3aatA1 ARG 241 HD2 -0.05 0.14 0.17 -0.04 3.22 3.44 3aatA1 ARG 241 HD3 -0.07 0.06 0.01 -0.04 3.22 3.18 3aatA1 ALA 242 H -0.05 0.65 -0.07 -0.55 8.40 8.38 3aatA1 ALA 242 HA 0.05 0.04 0.61 -0.75 4.34 4.29 3aatA1 ALA 242 HB3 0.08 -0.01 0.06 -0.04 1.41 1.50 3aatA1 PHE 243 H 0.17 0.51 -0.08 -0.55 8.34 8.39 3aatA1 PHE 243 HA 0.03 0.05 0.37 -0.75 4.62 4.32 3aatA1 PHE 243 HB2 -0.14 0.19 0.20 -0.04 3.15 3.36 3aatA1 PHE 243 HB3 -0.11 -0.00 -0.06 -0.04 3.06 2.85 3aatA1 PHE 243 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 3aatA1 PHE 243 HE2 0.40 0.08 0.01 -0.04 7.38 7.83 3aatA1 PHE 243 HZ 0.14 -0.05 -0.24 -0.04 7.32 7.13 3aatA1 ALA 244 H 0.11 0.52 -0.13 -0.55 8.40 8.36 3aatA1 ALA 244 HA 0.10 -0.03 0.23 -0.75 4.34 3.89 3aatA1 ALA 244 HB3 0.09 -0.00 -0.09 -0.04 1.41 1.38 3aatA1 ALA 245 H 0.07 0.30 -0.57 -0.55 8.40 7.65 3aatA1 ALA 245 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 3aatA1 ALA 245 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3aatA1 MET 246 H 0.12 0.42 -0.42 -0.55 8.47 8.05 3aatA1 MET 246 HA 0.03 0.15 0.75 -0.75 4.52 4.69 3aatA1 MET 246 HB2 -0.02 -0.03 0.18 -0.04 2.15 2.24 3aatA1 MET 246 HB3 0.02 -0.07 -0.15 -0.04 2.03 1.78 3aatA1 MET 246 HG2 0.09 0.20 0.10 -0.04 2.63 2.98 3aatA1 MET 246 HG3 0.10 0.06 -0.02 -0.04 2.56 2.65 3aatA1 MET 246 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01 3aatA1 HIS 247 H 0.18 0.09 -0.11 -0.55 8.41 8.03 3aatA1 HIS 247 HA 0.02 0.36 1.37 -0.75 4.63 5.63 3aatA1 HIS 247 HB2 0.12 -0.12 -0.19 -0.04 3.26 3.03 3aatA1 HIS 247 HB3 0.12 0.24 -0.24 -0.04 3.20 3.27 3aatA1 HIS 247 HD2 0.18 0.18 0.16 -0.04 6.97 7.44 3aatA1 HIS 247 HE1 -0.34 0.04 0.00 -0.04 7.75 7.40 3aatA1 LYS 248 H 0.06 0.14 -0.12 -0.55 8.42 7.94 3aatA1 LYS 248 HA 0.01 0.04 0.20 -0.75 4.32 3.83 3aatA1 LYS 248 HB2 -0.00 0.72 -0.34 -0.04 1.87 2.21 3aatA1 LYS 248 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 3aatA1 LYS 248 HG2 -0.00 -0.14 0.04 -0.04 1.46 1.32 3aatA1 LYS 248 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 3aatA1 LYS 248 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.56 3aatA1 LYS 248 HD3 -0.04 0.13 -0.04 -0.04 1.68 1.69 3aatA1 LYS 248 HE2 0.00 -0.10 0.02 -0.04 2.99 2.86 3aatA1 LYS 248 HE3 -0.01 0.09 0.03 -0.04 2.99 3.07 3aatA1 GLU 249 H 0.12 0.99 -0.31 -0.55 8.60 8.85 3aatA1 GLU 249 HA 0.11 0.26 0.60 -0.75 4.29 4.51 3aatA1 GLU 249 HB2 0.13 0.09 0.10 -0.04 2.09 2.37 3aatA1 GLU 249 HB3 0.16 0.01 -0.05 -0.04 1.99 2.07 3aatA1 GLU 249 HG2 0.09 0.08 0.03 -0.04 2.34 2.49 3aatA1 GLU 249 HG3 0.07 -0.12 -0.20 -0.04 2.34 2.05 3aatA1 LEU 250 H 0.15 0.38 0.20 -0.55 8.37 8.56 3aatA1 LEU 250 HA 0.25 0.24 0.54 -0.75 4.35 4.63 3aatA1 LEU 250 HB2 0.25 0.31 -0.26 -0.04 1.64 1.91 3aatA1 LEU 250 HB3 0.17 -0.13 -0.56 -0.04 1.64 1.08 3aatA1 LEU 250 HG 0.19 -0.09 -0.28 -0.04 1.64 1.41 3aatA1 LEU 250 HD13 0.29 -0.12 0.06 -0.04 0.93 1.11 3aatA1 LEU 250 HD23 0.13 -0.00 -0.22 -0.04 0.89 0.75 3aatA1 ILE 251 H 0.24 0.48 0.25 -0.55 8.25 8.67 3aatA1 ILE 251 HA 0.16 0.29 0.87 -0.75 4.18 4.75 3aatA1 ILE 251 HB 0.17 0.03 -0.08 -0.04 1.89 1.96 3aatA1 ILE 251 HG12 0.16 -0.10 -0.14 -0.04 1.49 1.36 3aatA1 ILE 251 HG13 0.11 0.09 0.01 -0.04 1.21 1.38 3aatA1 ILE 251 HG23 0.21 -0.02 0.14 -0.04 0.93 1.22 3aatA1 ILE 251 HD13 0.15 0.00 -0.06 -0.04 0.88 0.93 3aatA1 VAL 252 H 0.14 0.58 0.36 -0.55 8.24 8.78 3aatA1 VAL 252 HA 0.24 0.06 1.04 -0.75 4.13 4.73 3aatA1 VAL 252 HB 0.12 0.04 -0.08 -0.04 2.12 2.16 3aatA1 VAL 252 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 3aatA1 VAL 252 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.67 3aatA1 ALA 253 H 0.18 0.97 0.33 -0.55 8.40 9.34 3aatA1 ALA 253 HA 0.06 0.27 0.99 -0.75 4.34 4.91 3aatA1 ALA 253 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 3aatA1 SER 254 H -0.01 0.64 0.40 -0.55 8.46 8.94 3aatA1 SER 254 HA -0.06 0.36 1.03 -0.75 4.49 5.06 3aatA1 SER 254 HB2 -0.17 -0.22 0.06 -0.04 3.95 3.58 3aatA1 SER 254 HB3 -0.36 0.01 0.06 -0.04 3.93 3.60 3aatA1 SER 255 H -0.27 0.55 0.41 -0.55 8.46 8.61 3aatA1 SER 255 HA -0.23 0.20 0.90 -0.75 4.49 4.61 3aatA1 SER 255 HB2 -0.13 0.19 -0.07 -0.04 3.95 3.90 3aatA1 SER 255 HB3 -0.19 -0.02 -0.34 -0.04 3.93 3.34 3aatA1 TYR 256 H -0.07 0.65 0.11 -0.55 8.29 8.43 3aatA1 TYR 256 HA 0.21 0.11 0.78 -0.75 4.56 4.91 3aatA1 TYR 256 HB2 -0.06 0.05 -0.13 -0.04 3.06 2.89 3aatA1 TYR 256 HB3 -0.10 0.01 0.09 -0.04 2.98 2.94 3aatA1 TYR 256 HD2 0.30 -0.02 -0.16 -0.04 7.15 7.22 3aatA1 TYR 256 HE2 0.01 0.06 -0.15 -0.04 6.85 6.73 3aatA1 SER 257 H -0.04 0.11 -0.40 -0.55 8.46 7.58 3aatA1 SER 257 HA -0.07 0.06 0.27 -0.75 4.49 4.01 3aatA1 SER 257 HB2 -0.09 -0.02 0.04 -0.04 3.95 3.84 3aatA1 SER 257 HB3 -0.05 0.02 -0.02 -0.04 3.93 3.85 3aatA1 LYS 258 H -0.10 0.10 -0.05 -0.55 8.42 7.81 3aatA1 LYS 258 HA -0.25 0.24 0.72 -0.75 4.32 4.27 3aatA1 LYS 258 HB2 -0.12 -0.07 0.09 -0.04 1.87 1.73 3aatA1 LYS 258 HB3 0.04 0.11 0.08 -0.04 1.79 1.97 3aatA1 LYS 258 HG2 -0.40 -0.11 0.07 -0.04 1.46 0.98 3aatA1 LYS 258 HG3 -0.97 0.08 0.02 -0.04 1.46 0.55 3aatA1 LYS 258 HD2 0.36 0.08 0.03 -0.04 1.69 2.12 3aatA1 LYS 258 HD3 0.24 -0.09 -0.17 -0.04 1.68 1.62 3aatA1 LYS 258 HE2 0.18 0.19 0.04 -0.04 2.99 3.37 3aatA1 LYS 258 HE3 0.15 0.01 -0.01 -0.04 2.99 3.10 3aatA1 ASN 259 H 0.19 0.06 0.04 -0.55 8.53 8.28 3aatA1 ASN 259 HA 0.27 0.19 0.44 -0.75 4.76 4.90 3aatA1 ASN 259 HB2 0.19 0.08 0.09 -0.04 2.88 3.19 3aatA1 ASN 259 HB3 0.32 0.04 0.04 -0.04 2.79 3.16 3aatA1 ASN 259 HD21 0.21 0.00 0.03 -0.04 7.03 7.23 3aatA1 ASN 259 HD22 0.26 0.36 0.11 -0.04 7.74 8.43 3aatA1 PHE 260 H 0.31 0.06 -0.50 -0.55 8.34 7.66 3aatA1 PHE 260 HA 0.29 0.16 0.67 -0.75 4.62 4.99 3aatA1 PHE 260 HB2 0.05 0.52 0.15 -0.04 3.15 3.82 3aatA1 PHE 260 HB3 -0.06 -0.02 0.04 -0.04 3.06 2.97 3aatA1 PHE 260 HD2 -0.07 -0.08 -0.05 -0.04 7.28 7.03 3aatA1 PHE 260 HE2 -0.89 0.00 -0.10 -0.04 7.38 6.35 3aatA1 PHE 260 HZ -1.95 0.04 -0.10 -0.04 7.32 5.28 3aatA1 GLY 261 H 0.01 0.13 -0.65 -0.55 8.43 7.38 3aatA1 GLY 261 HA2 -0.41 0.06 0.34 -0.51 4.01 3.49 3aatA1 GLY 261 HA3 0.04 0.07 0.32 -0.51 4.01 3.93 3aatA1 LEU 262 H -0.15 0.12 -0.15 -0.55 8.37 7.64 3aatA1 LEU 262 HA 0.04 0.23 0.71 -0.75 4.35 4.57 3aatA1 LEU 262 HB2 0.05 0.15 0.02 -0.04 1.64 1.82 3aatA1 LEU 262 HB3 0.01 -0.17 0.10 -0.04 1.64 1.54 3aatA1 LEU 262 HG 0.11 0.28 -0.33 -0.04 1.64 1.65 3aatA1 LEU 262 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 3aatA1 LEU 262 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 3aatA1 TYR 263 H -0.52 0.29 -0.16 -0.55 8.29 7.35 3aatA1 TYR 263 HA 0.04 -0.07 0.36 -0.75 4.56 4.14 3aatA1 TYR 263 HB2 0.06 0.03 0.03 -0.04 3.06 3.14 3aatA1 TYR 263 HB3 0.05 0.02 -0.01 -0.04 2.98 3.00 3aatA1 TYR 263 HD2 0.07 0.02 -0.05 -0.04 7.15 7.15 3aatA1 TYR 263 HE2 0.11 0.05 0.05 -0.04 6.85 7.03 3aatA1 ASN 264 H 0.17 0.13 -0.14 -0.55 8.53 8.14 3aatA1 ASN 264 HA 0.08 0.15 0.65 -0.75 4.76 4.89 3aatA1 ASN 264 HB2 0.05 0.04 0.11 -0.04 2.88 3.05 3aatA1 ASN 264 HB3 0.09 -0.02 0.06 -0.04 2.79 2.88 3aatA1 ASN 264 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 3aatA1 ASN 264 HD22 0.07 0.00 0.00 -0.04 7.74 7.77 3aatA1 GLU 265 H 0.06 0.67 -0.06 -0.55 8.60 8.72 3aatA1 GLU 265 HA 0.04 0.11 0.60 -0.75 4.29 4.29 3aatA1 GLU 265 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 3aatA1 GLU 265 HB3 0.03 -0.15 0.05 -0.04 1.99 1.88 3aatA1 GLU 265 HG2 0.09 0.01 0.01 -0.04 2.34 2.40 3aatA1 GLU 265 HG3 0.14 -0.00 -0.00 -0.04 2.34 2.43 3aatA1 ARG 266 H 0.02 0.21 -0.12 -0.55 8.46 8.02 3aatA1 ARG 266 HA -0.01 0.10 0.16 -0.75 4.34 3.84 3aatA1 ARG 266 HB2 -0.05 0.18 0.26 -0.04 1.90 2.25 3aatA1 ARG 266 HB3 -0.06 -0.09 0.11 -0.04 1.80 1.72 3aatA1 ARG 266 HG2 -0.00 0.15 -0.64 -0.04 1.67 1.13 3aatA1 ARG 266 HG3 -0.03 0.00 -0.08 -0.04 1.67 1.52 3aatA1 ARG 266 HD2 0.02 0.08 -0.01 -0.04 3.22 3.27 3aatA1 ARG 266 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 3aatA1 VAL 267 H -0.00 0.04 -0.04 -0.55 8.24 7.69 3aatA1 VAL 267 HA -0.05 0.21 0.68 -0.75 4.13 4.22 3aatA1 VAL 267 HB 0.06 0.05 -0.14 -0.04 2.12 2.04 3aatA1 VAL 267 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.70 3aatA1 VAL 267 HG23 0.10 -0.06 -0.20 -0.04 0.95 0.75 3aatA1 GLY 268 H 0.01 0.52 0.45 -0.55 8.43 8.87 3aatA1 GLY 268 HA2 0.01 -0.11 0.34 -0.51 4.01 3.73 3aatA1 GLY 268 HA3 -0.03 0.14 0.52 -0.51 4.01 4.13 3aatA1 ALA 269 H 0.00 0.20 0.32 -0.55 8.40 8.37 3aatA1 ALA 269 HA 0.10 0.22 0.65 -0.75 4.34 4.55 3aatA1 ALA 269 HB3 0.28 0.05 -0.02 -0.04 1.41 1.69 3aatA1 CYS 270 H 0.11 0.69 0.32 -0.55 8.50 9.08 3aatA1 CYS 270 HA 0.08 0.27 0.98 -0.75 4.58 5.16 3aatA1 CYS 270 HB2 0.06 -0.15 -0.05 -0.04 2.97 2.79 3aatA1 CYS 270 HB3 0.06 0.00 0.13 -0.04 2.97 3.12 3aatA1 THR 271 H 0.09 0.71 0.37 -0.55 8.28 8.89 3aatA1 THR 271 HA 0.12 0.29 1.02 -0.75 4.39 5.06 3aatA1 THR 271 HB 0.17 -0.04 0.01 -0.04 4.32 4.42 3aatA1 THR 271 HG23 0.19 -0.00 -0.14 -0.04 1.22 1.22 3aatA1 LEU 272 H 0.10 0.51 0.36 -0.55 8.37 8.79 3aatA1 LEU 272 HA 0.10 0.16 0.93 -0.75 4.35 4.79 3aatA1 LEU 272 HB2 0.10 -0.06 -0.02 -0.04 1.64 1.62 3aatA1 LEU 272 HB3 0.11 -0.03 0.13 -0.04 1.64 1.81 3aatA1 LEU 272 HG 0.09 0.08 -0.14 -0.04 1.64 1.63 3aatA1 LEU 272 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 3aatA1 LEU 272 HD23 0.07 -0.02 -0.19 -0.04 0.89 0.72 3aatA1 VAL 273 H 0.10 0.66 0.41 -0.55 8.24 8.87 3aatA1 VAL 273 HA 0.00 0.26 0.79 -0.75 4.13 4.43 3aatA1 VAL 273 HB -0.07 0.02 -0.07 -0.04 2.12 1.96 3aatA1 VAL 273 HG13 -0.01 0.01 -0.41 -0.04 0.97 0.52 3aatA1 VAL 273 HG23 0.01 0.05 -0.30 -0.04 0.95 0.67 3aatA1 ALA 274 H 0.01 0.36 0.28 -0.55 8.40 8.50 3aatA1 ALA 274 HA 0.06 0.07 0.70 -0.75 4.34 4.42 3aatA1 ALA 274 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.34 3aatA1 ALA 275 H 0.03 0.10 0.11 -0.55 8.40 8.09 3aatA1 ALA 275 HA 0.00 0.06 0.40 -0.75 4.34 4.06 3aatA1 ALA 275 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3aatA1 ASP 276 H 0.01 0.05 -0.12 -0.55 8.40 7.79 3aatA1 ASP 276 HA -0.01 0.27 0.69 -0.75 4.63 4.83 3aatA1 ASP 276 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.74 3aatA1 ASP 276 HB3 -0.00 0.15 -0.11 -0.04 2.70 2.69 3aatA1 SER 277 H -0.01 0.23 0.11 -0.55 8.46 8.25 3aatA1 SER 277 HA -0.01 0.25 0.47 -0.75 4.49 4.44 3aatA1 SER 277 HB2 -0.03 0.33 0.08 -0.04 3.95 4.29 3aatA1 SER 277 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 3aatA1 GLU 278 H 0.01 0.11 -0.15 -0.55 8.60 8.01 3aatA1 GLU 278 HA 0.02 0.16 0.39 -0.75 4.29 4.10 3aatA1 GLU 278 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 3aatA1 GLU 278 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 3aatA1 GLU 278 HG2 0.02 -0.02 0.15 -0.04 2.34 2.45 3aatA1 GLU 278 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 3aatA1 THR 279 H 0.02 0.05 -0.13 -0.55 8.28 7.67 3aatA1 THR 279 HA 0.05 0.08 0.50 -0.75 4.39 4.27 3aatA1 THR 279 HB 0.04 0.04 0.01 -0.04 4.32 4.37 3aatA1 THR 279 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 3aatA1 VAL 280 H 0.02 0.30 -0.25 -0.55 8.24 7.77 3aatA1 VAL 280 HA 0.07 0.07 0.22 -0.75 4.13 3.73 3aatA1 VAL 280 HB -0.00 0.08 0.13 -0.04 2.12 2.29 3aatA1 VAL 280 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.62 3aatA1 VAL 280 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 3aatA1 ASP 281 H 0.04 0.28 -0.49 -0.55 8.40 7.69 3aatA1 ASP 281 HA 0.12 -0.01 0.45 -0.75 4.63 4.44 3aatA1 ASP 281 HB2 0.04 0.10 0.19 -0.04 2.71 3.00 3aatA1 ASP 281 HB3 0.06 -0.06 0.00 -0.04 2.70 2.66 3aatA1 ARG 282 H 0.07 0.60 0.03 -0.55 8.46 8.61 3aatA1 ARG 282 HA 0.07 0.00 0.49 -0.75 4.34 4.15 3aatA1 ARG 282 HB2 0.06 0.06 0.18 -0.04 1.90 2.15 3aatA1 ARG 282 HB3 0.06 0.02 0.06 -0.04 1.80 1.90 3aatA1 ARG 282 HG2 0.04 0.00 0.05 -0.04 1.67 1.72 3aatA1 ARG 282 HG3 0.05 -0.02 0.10 -0.04 1.67 1.75 3aatA1 ARG 282 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.18 3aatA1 ARG 282 HD3 0.03 0.03 0.03 -0.04 3.22 3.28 3aatA1 ALA 283 H 0.14 0.40 -0.37 -0.55 8.40 8.02 3aatA1 ALA 283 HA 0.24 0.07 0.39 -0.75 4.34 4.29 3aatA1 ALA 283 HB3 0.35 0.03 -0.01 -0.04 1.41 1.74 3aatA1 PHE 284 H 0.26 0.62 0.04 -0.55 8.34 8.71 3aatA1 PHE 284 HA -0.07 0.01 0.48 -0.75 4.62 4.29 3aatA1 PHE 284 HB2 -0.00 0.19 0.11 -0.04 3.15 3.41 3aatA1 PHE 284 HB3 0.01 0.01 0.11 -0.04 3.06 3.15 3aatA1 PHE 284 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.16 3aatA1 PHE 284 HE2 -0.01 0.00 -0.20 -0.04 7.38 7.13 3aatA1 PHE 284 HZ 0.01 0.15 -0.56 -0.04 7.32 6.88 3aatA1 SER 285 H 0.15 0.57 -0.19 -0.55 8.46 8.44 3aatA1 SER 285 HA -0.00 -0.05 0.33 -0.75 4.49 4.01 3aatA1 SER 285 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 3aatA1 SER 285 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 3aatA1 GLN 286 H 0.13 0.34 -0.32 -0.55 8.47 8.07 3aatA1 GLN 286 HA 0.07 -0.02 0.51 -0.75 4.36 4.17 3aatA1 GLN 286 HB2 0.26 0.15 0.16 -0.04 2.15 2.68 3aatA1 GLN 286 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 3aatA1 GLN 286 HG2 0.06 -0.14 -0.03 -0.04 2.40 2.25 3aatA1 GLN 286 HG3 0.07 0.06 0.05 -0.04 2.39 2.53 3aatA1 GLN 286 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 3aatA1 GLN 286 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 3aatA1 MET 287 H -0.02 0.48 -0.31 -0.55 8.47 8.07 3aatA1 MET 287 HA 0.09 0.15 0.63 -0.75 4.52 4.63 3aatA1 MET 287 HB2 -0.63 0.06 0.06 -0.04 2.15 1.60 3aatA1 MET 287 HB3 -0.58 -0.01 -0.01 -0.04 2.03 1.39 3aatA1 MET 287 HG2 -0.23 -0.08 -0.06 -0.04 2.63 2.22 3aatA1 MET 287 HG3 -0.37 0.11 -0.03 -0.04 2.56 2.22 3aatA1 MET 287 HE3 -0.31 0.01 -0.18 -0.04 2.10 1.58 3aatA1 LYS 288 H -0.19 0.54 -0.12 -0.55 8.42 8.09 3aatA1 LYS 288 HA -0.23 0.07 0.55 -0.75 4.32 3.95 3aatA1 LYS 288 HB2 -0.12 0.07 0.09 -0.04 1.87 1.87 3aatA1 LYS 288 HB3 -0.17 -0.11 0.12 -0.04 1.79 1.59 3aatA1 LYS 288 HG2 -0.49 -0.08 -0.07 -0.04 1.46 0.77 3aatA1 LYS 288 HG3 -0.34 0.26 -0.10 -0.04 1.46 1.24 3aatA1 LYS 288 HD2 -0.05 0.07 0.04 -0.04 1.69 1.71 3aatA1 LYS 288 HD3 -0.06 -0.11 0.05 -0.04 1.68 1.51 3aatA1 LYS 288 HE2 0.12 0.03 -0.06 -0.04 2.99 3.04 3aatA1 LYS 288 HE3 0.07 -0.05 0.01 -0.04 2.99 2.98 3aatA1 ALA 289 H -0.04 0.21 -0.30 -0.55 8.40 7.72 3aatA1 ALA 289 HA -0.04 -0.00 0.32 -0.75 4.34 3.87 3aatA1 ALA 289 HB3 0.01 0.09 0.09 -0.04 1.41 1.56 3aatA1 ALA 290 H 0.01 0.28 -0.49 -0.55 8.40 7.65 3aatA1 ALA 290 HA -0.01 0.06 0.23 -0.75 4.34 3.86 3aatA1 ALA 290 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 3aatA1 ILE 291 H -0.12 0.14 -0.79 -0.55 8.25 6.93 3aatA1 ILE 291 HA -0.36 0.01 0.51 -0.75 4.18 3.59 3aatA1 ILE 291 HB -0.21 -0.02 0.20 -0.04 1.89 1.82 3aatA1 ILE 291 HG12 -0.26 -0.08 -0.04 -0.04 1.49 1.07 3aatA1 ILE 291 HG13 -0.16 0.09 -0.05 -0.04 1.21 1.05 3aatA1 ILE 291 HG23 -0.52 0.02 -0.21 -0.04 0.93 0.18 3aatA1 ILE 291 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.57 3aatA1 ARG 292 H -0.15 0.54 0.10 -0.55 8.46 8.40 3aatA1 ARG 292 HA -0.14 0.00 0.28 -0.75 4.34 3.72 3aatA1 ARG 292 HB2 -0.08 0.10 0.09 -0.04 1.90 1.98 3aatA1 ARG 292 HB3 -0.07 -0.04 -0.00 -0.04 1.80 1.64 3aatA1 ARG 292 HG2 -0.09 0.02 0.13 -0.04 1.67 1.69 3aatA1 ARG 292 HG3 -0.07 -0.04 0.06 -0.04 1.67 1.58 3aatA1 ARG 292 HD2 -0.07 -0.03 0.03 -0.04 3.22 3.11 3aatA1 ARG 292 HD3 -0.08 -0.02 0.08 -0.04 3.22 3.16 3aatA1 ALA 293 H -0.10 0.17 -1.00 -0.55 8.40 6.92 3aatA1 ALA 293 HA -0.04 0.13 0.67 -0.75 4.34 4.35 3aatA1 ALA 293 HB3 -0.03 -0.03 0.00 -0.04 1.41 1.32 3aatA1 ASN 294 H -0.18 0.96 -0.26 -0.55 8.53 8.51 3aatA1 ASN 294 HA 0.03 0.06 0.80 -0.75 4.76 4.90 3aatA1 ASN 294 HB2 -0.02 0.18 0.04 -0.04 2.88 3.04 3aatA1 ASN 294 HB3 -0.17 -0.07 0.22 -0.04 2.79 2.73 3aatA1 ASN 294 HD21 0.13 -0.09 -0.04 -0.04 7.03 6.99 3aatA1 ASN 294 HD22 0.15 -0.01 -0.04 -0.04 7.74 7.80 3aatA1 TYR 295 H -0.50 0.49 0.21 -0.55 8.29 7.95 3aatA1 TYR 295 HA 0.01 0.08 0.63 -0.75 4.56 4.52 3aatA1 TYR 295 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 3aatA1 TYR 295 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 3aatA1 TYR 295 HD2 -0.00 0.10 -0.22 -0.04 7.15 6.99 3aatA1 TYR 295 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.72 3aatA1 SER 296 H 0.07 0.08 0.08 -0.55 8.46 8.14 3aatA1 SER 296 HA -0.13 0.16 0.49 -0.75 4.49 4.25 3aatA1 SER 296 HB2 -0.08 -0.04 0.17 -0.04 3.95 3.96 3aatA1 SER 296 HB3 -0.04 0.11 0.11 -0.04 3.93 4.06 3aatA1 ASN 297 H 0.22 0.35 -0.16 -0.55 8.53 8.39 3aatA1 ASN 297 HA 0.04 0.18 0.44 -0.75 4.76 4.66 3aatA1 ASN 297 HB2 0.09 0.01 -0.07 -0.04 2.88 2.87 3aatA1 ASN 297 HB3 0.03 0.09 -0.03 -0.04 2.79 2.84 3aatA1 ASN 297 HD21 0.16 -0.07 -0.16 -0.04 7.03 6.93 3aatA1 ASN 297 HD22 -0.03 0.24 -0.46 -0.04 7.74 7.45 3aatA1 PRO 298 HA 0.06 0.13 0.52 -0.51 4.44 4.64 3aatA1 PRO 298 HB2 -0.05 -0.09 -0.23 -0.04 2.28 1.87 3aatA1 PRO 298 HB3 0.14 0.19 -0.15 -0.04 2.02 2.16 3aatA1 PRO 298 HG2 -0.03 -0.20 -0.09 -0.04 2.03 1.68 3aatA1 PRO 298 HG3 0.01 0.16 -0.11 -0.04 2.03 2.04 3aatA1 PRO 298 HD2 0.05 0.15 0.14 -0.04 3.68 3.98 3aatA1 PRO 298 HD3 0.08 0.49 0.23 -0.04 3.65 4.42 3aatA1 PRO 299 HA -0.02 0.07 0.55 -0.51 4.44 4.53 3aatA1 PRO 299 HB2 -0.03 -0.06 -0.02 -0.04 2.28 2.13 3aatA1 PRO 299 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 3aatA1 PRO 299 HG2 -0.09 -0.06 0.12 -0.04 2.03 1.96 3aatA1 PRO 299 HG3 -0.09 0.13 0.14 -0.04 2.03 2.17 3aatA1 PRO 299 HD2 -0.11 0.04 0.07 -0.04 3.68 3.64 3aatA1 PRO 299 HD3 -0.12 0.20 0.18 -0.04 3.65 3.87 3aatA1 ALA 300 H -0.03 0.26 0.16 -0.55 8.40 8.25 3aatA1 ALA 300 HA -0.09 0.03 0.18 -0.75 4.34 3.70 3aatA1 ALA 300 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3aatA1 HIS 301 H 0.06 0.17 -0.03 -0.55 8.41 8.07 3aatA1 HIS 301 HA -0.06 0.05 0.32 -0.75 4.63 4.19 3aatA1 HIS 301 HB2 -0.04 0.06 0.10 -0.04 3.26 3.34 3aatA1 HIS 301 HB3 -0.05 0.04 0.05 -0.04 3.20 3.20 3aatA1 HIS 301 HD2 -0.03 -0.01 -0.14 -0.04 6.97 6.74 3aatA1 HIS 301 HE1 -0.01 0.06 0.04 -0.04 7.75 7.79 3aatA1 GLY 302 H -0.05 0.27 -0.22 -0.55 8.43 7.89 3aatA1 GLY 302 HA2 -0.18 0.06 0.40 -0.51 4.01 3.78 3aatA1 GLY 302 HA3 -0.10 0.05 0.25 -0.51 4.01 3.71 3aatA1 ALA 303 H -0.21 0.36 -0.04 -0.55 8.40 7.96 3aatA1 ALA 303 HA -0.18 -0.04 0.33 -0.75 4.34 3.70 3aatA1 ALA 303 HB3 -0.52 0.05 0.04 -0.04 1.41 0.94 3aatA1 SER 304 H -0.22 0.49 -0.40 -0.55 8.46 7.78 3aatA1 SER 304 HA -0.14 -0.02 0.41 -0.75 4.49 3.99 3aatA1 SER 304 HB2 -0.17 0.06 -0.16 -0.04 3.95 3.64 3aatA1 SER 304 HB3 -0.11 -0.02 -0.02 -0.04 3.93 3.74 3aatA1 VAL 305 H -0.34 0.55 -0.14 -0.55 8.24 7.76 3aatA1 VAL 305 HA -0.22 0.07 0.35 -0.75 4.13 3.56 3aatA1 VAL 305 HB -0.27 0.18 0.27 -0.04 2.12 2.25 3aatA1 VAL 305 HG13 -0.13 -0.02 -0.02 -0.04 0.97 0.77 3aatA1 VAL 305 HG23 -0.32 0.05 0.01 -0.04 0.95 0.65 3aatA1 VAL 306 H -0.36 0.58 -0.08 -0.55 8.24 7.83 3aatA1 VAL 306 HA -0.89 -0.04 0.19 -0.75 4.13 2.64 3aatA1 VAL 306 HB -0.24 0.02 0.09 -0.04 2.12 1.96 3aatA1 VAL 306 HG13 -1.52 -0.01 -0.17 -0.04 0.97 -0.78 3aatA1 VAL 306 HG23 -0.76 0.04 -0.06 -0.04 0.95 0.13 3aatA1 ALA 307 H -0.15 1.09 0.03 -0.55 8.40 8.83 3aatA1 ALA 307 HA -0.23 -0.03 0.38 -0.75 4.34 3.70 3aatA1 ALA 307 HB3 -0.05 -0.03 0.06 -0.04 1.41 1.36 3aatA1 THR 308 H -0.24 0.86 -0.12 -0.55 8.28 8.23 3aatA1 THR 308 HA -0.25 -0.02 0.53 -0.75 4.39 3.90 3aatA1 THR 308 HB -0.28 0.11 0.16 -0.04 4.32 4.27 3aatA1 THR 308 HG23 -0.58 -0.03 -0.05 -0.04 1.22 0.52 3aatA1 ILE 309 H -0.27 0.55 -0.05 -0.55 8.25 7.93 3aatA1 ILE 309 HA -0.07 0.01 0.38 -0.75 4.18 3.74 3aatA1 ILE 309 HB -0.30 0.04 0.01 -0.04 1.89 1.60 3aatA1 ILE 309 HG12 0.04 -0.07 -0.12 -0.04 1.49 1.31 3aatA1 ILE 309 HG13 -0.07 0.04 -0.07 -0.04 1.21 1.06 3aatA1 ILE 309 HG23 -0.11 0.02 -0.33 -0.04 0.93 0.46 3aatA1 ILE 309 HD13 -0.07 -0.01 -0.26 -0.04 0.88 0.49 3aatA1 LEU 310 H -0.32 0.54 -0.12 -0.55 8.37 7.92 3aatA1 LEU 310 HA -0.08 -0.02 0.26 -0.75 4.35 3.76 3aatA1 LEU 310 HB2 -0.32 0.08 0.06 -0.04 1.64 1.42 3aatA1 LEU 310 HB3 -0.16 -0.00 0.01 -0.04 1.64 1.45 3aatA1 LEU 310 HG -0.25 0.00 -0.08 -0.04 1.64 1.27 3aatA1 LEU 310 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 3aatA1 LEU 310 HD23 -0.60 -0.03 -0.04 -0.04 0.89 0.18 3aatA1 SER 311 H -0.14 0.34 -0.47 -0.55 8.46 7.64 3aatA1 SER 311 HA -0.06 0.09 0.57 -0.75 4.49 4.33 3aatA1 SER 311 HB2 -0.10 0.02 0.03 -0.04 3.95 3.87 3aatA1 SER 311 HB3 -0.06 -0.09 -0.05 -0.04 3.93 3.69 3aatA1 ASN 312 H -0.07 0.54 -0.06 -0.55 8.53 8.40 3aatA1 ASN 312 HA 0.02 0.03 0.58 -0.75 4.76 4.64 3aatA1 ASN 312 HB2 -0.04 0.17 0.22 -0.04 2.88 3.19 3aatA1 ASN 312 HB3 0.01 -0.03 0.31 -0.04 2.79 3.03 3aatA1 ASN 312 HD21 0.18 -0.00 0.04 -0.04 7.03 7.21 3aatA1 ASN 312 HD22 0.26 0.08 0.05 -0.04 7.74 8.10 3aatA1 ASP 313 H 0.02 0.26 0.20 -0.55 8.40 8.33 3aatA1 ASP 313 HA 0.04 0.20 0.45 -0.75 4.63 4.57 3aatA1 ASP 313 HB2 0.03 -0.06 0.19 -0.04 2.71 2.83 3aatA1 ASP 313 HB3 0.02 0.16 -0.01 -0.04 2.70 2.84 3aatA1 ALA 314 H 0.04 0.09 -0.52 -0.55 8.40 7.47 3aatA1 ALA 314 HA 0.04 0.16 0.58 -0.75 4.34 4.36 3aatA1 ALA 314 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 3aatA1 LEU 315 H 0.06 0.18 0.07 -0.55 8.37 8.13 3aatA1 LEU 315 HA 0.09 -0.05 0.45 -0.75 4.35 4.08 3aatA1 LEU 315 HB2 0.07 -0.06 0.23 -0.04 1.64 1.83 3aatA1 LEU 315 HB3 0.04 0.19 0.15 -0.04 1.64 1.98 3aatA1 LEU 315 HG 0.07 0.04 0.07 -0.04 1.64 1.78 3aatA1 LEU 315 HD13 0.08 -0.04 0.01 -0.04 0.93 0.94 3aatA1 LEU 315 HD23 0.10 0.02 -0.05 -0.04 0.89 0.93 3aatA1 ARG 316 H 0.08 0.25 -0.51 -0.55 8.46 7.73 3aatA1 ARG 316 HA 0.25 0.08 0.22 -0.75 4.34 4.14 3aatA1 ARG 316 HB2 0.10 0.01 -0.03 -0.04 1.90 1.94 3aatA1 ARG 316 HB3 0.21 -0.09 -0.23 -0.04 1.80 1.64 3aatA1 ARG 316 HG2 0.09 -0.09 -0.16 -0.04 1.67 1.46 3aatA1 ARG 316 HG3 0.04 0.13 -0.31 -0.04 1.67 1.49 3aatA1 ARG 316 HD2 0.05 0.15 -0.02 -0.04 3.22 3.36 3aatA1 ARG 316 HD3 0.07 -0.04 -0.06 -0.04 3.22 3.15 3aatA1 ALA 317 H 0.08 0.32 -0.28 -0.55 8.40 7.98 3aatA1 ALA 317 HA 0.02 0.01 0.39 -0.75 4.34 4.01 3aatA1 ALA 317 HB3 0.03 0.08 0.18 -0.04 1.41 1.65 3aatA1 ILE 318 H 0.08 0.57 -0.15 -0.55 8.25 8.20 3aatA1 ILE 318 HA 0.01 0.09 0.46 -0.75 4.18 3.99 3aatA1 ILE 318 HB 0.09 0.07 0.08 -0.04 1.89 2.09 3aatA1 ILE 318 HG12 0.03 0.00 0.01 -0.04 1.49 1.49 3aatA1 ILE 318 HG13 0.05 0.16 -0.02 -0.04 1.21 1.36 3aatA1 ILE 318 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 3aatA1 ILE 318 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.81 3aatA1 TRP 319 H 0.24 0.45 -0.45 -0.55 7.97 7.66 3aatA1 TRP 319 HA -0.07 -0.13 0.51 -0.75 4.62 4.17 3aatA1 TRP 319 HB2 0.00 -0.07 0.12 -0.04 3.23 3.24 3aatA1 TRP 319 HB3 -0.02 0.20 0.23 -0.04 3.23 3.60 3aatA1 TRP 319 HD1 -0.21 -0.12 0.04 -0.04 7.22 6.89 3aatA1 TRP 319 HE1 -1.07 0.24 0.02 -0.04 10.20 9.36 3aatA1 TRP 319 HE3 -0.05 0.13 -0.05 -0.04 7.59 7.59 3aatA1 TRP 319 HZ2 -0.78 -0.04 -0.12 -0.04 7.44 6.46 3aatA1 TRP 319 HZ3 -0.03 0.01 -0.08 -0.04 7.13 6.99 3aatA1 TRP 319 HH2 -0.06 -0.02 -0.07 -0.04 7.19 7.00 3aatA1 GLU 320 H -0.03 0.97 0.11 -0.55 8.60 9.10 3aatA1 GLU 320 HA -1.10 -0.02 0.47 -0.75 4.29 2.89 3aatA1 GLU 320 HB2 -0.13 0.10 0.12 -0.04 2.09 2.15 3aatA1 GLU 320 HB3 -0.23 0.02 -0.02 -0.04 1.99 1.72 3aatA1 GLU 320 HG2 -0.17 -0.02 0.02 -0.04 2.34 2.13 3aatA1 GLU 320 HG3 -0.45 -0.07 0.07 -0.04 2.34 1.85 3aatA1 GLN 321 H -0.18 0.38 -0.40 -0.55 8.47 7.72 3aatA1 GLN 321 HA -0.19 0.04 0.45 -0.75 4.36 3.90 3aatA1 GLN 321 HB2 -0.09 0.13 0.14 -0.04 2.15 2.29 3aatA1 GLN 321 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 3aatA1 GLN 321 HG2 -0.06 0.02 0.04 -0.04 2.40 2.35 3aatA1 GLN 321 HG3 -0.08 -0.04 0.04 -0.04 2.39 2.27 3aatA1 GLN 321 HE21 -0.07 0.04 -0.01 -0.04 6.97 6.88 3aatA1 GLN 321 HE22 -0.08 -0.04 0.02 -0.04 7.69 7.55 3aatA1 GLU 322 H -0.24 0.39 -0.09 -0.55 8.60 8.12 3aatA1 GLU 322 HA -0.13 0.08 0.59 -0.75 4.29 4.08 3aatA1 GLU 322 HB2 -0.15 0.13 0.20 -0.04 2.09 2.24 3aatA1 GLU 322 HB3 -0.08 -0.03 0.09 -0.04 1.99 1.93 3aatA1 GLU 322 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 3aatA1 GLU 322 HG3 -0.05 0.15 0.11 -0.04 2.34 2.51 3aatA1 LEU 323 H -0.54 0.45 -0.13 -0.55 8.37 7.61 3aatA1 LEU 323 HA -0.50 0.00 0.45 -0.75 4.35 3.54 3aatA1 LEU 323 HB2 -0.95 0.09 0.17 -0.04 1.64 0.90 3aatA1 LEU 323 HB3 -0.76 0.16 0.16 -0.04 1.64 1.16 3aatA1 LEU 323 HG -0.59 0.03 -0.08 -0.04 1.64 0.97 3aatA1 LEU 323 HD13 -0.57 0.05 0.08 -0.04 0.93 0.44 3aatA1 LEU 323 HD23 -0.64 0.01 0.03 -0.04 0.89 0.25 3aatA1 THR 324 H -0.36 0.29 -0.29 -0.55 8.28 7.38 3aatA1 THR 324 HA -0.23 0.07 0.34 -0.75 4.39 3.82 3aatA1 THR 324 HB -0.18 0.16 0.14 -0.04 4.32 4.40 3aatA1 THR 324 HG23 -0.10 -0.01 -0.06 -0.04 1.22 1.01 3aatA1 ASP 325 H -0.19 0.16 -0.49 -0.55 8.40 7.33 3aatA1 ASP 325 HA -0.05 0.05 0.48 -0.75 4.63 4.36 3aatA1 ASP 325 HB2 -0.09 0.14 0.35 -0.04 2.71 3.07 3aatA1 ASP 325 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.68 3aatA1 MET 326 H -0.21 0.98 0.16 -0.55 8.47 8.86 3aatA1 MET 326 HA -0.09 -0.04 0.28 -0.75 4.52 3.91 3aatA1 MET 326 HB2 -0.53 0.11 0.24 -0.04 2.15 1.93 3aatA1 MET 326 HB3 -0.40 -0.02 -0.04 -0.04 2.03 1.52 3aatA1 MET 326 HG2 -2.06 -0.04 0.01 -0.04 2.63 0.50 3aatA1 MET 326 HG3 -0.45 -0.03 0.08 -0.04 2.56 2.12 3aatA1 MET 326 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 3aatA1 ARG 327 H -0.33 0.74 -0.03 -0.55 8.46 8.28 3aatA1 ARG 327 HA 0.13 -0.03 0.45 -0.75 4.34 4.13 3aatA1 ARG 327 HB2 -0.06 0.01 0.16 -0.04 1.90 1.97 3aatA1 ARG 327 HB3 -0.38 0.20 0.17 -0.04 1.80 1.75 3aatA1 ARG 327 HG2 -0.15 -0.08 0.05 -0.04 1.67 1.45 3aatA1 ARG 327 HG3 -0.05 0.05 -0.23 -0.04 1.67 1.40 3aatA1 ARG 327 HD2 -0.00 0.07 -0.14 -0.04 3.22 3.11 3aatA1 ARG 327 HD3 -0.04 -0.06 -0.32 -0.04 3.22 2.76 3aatA1 GLN 328 H -0.05 0.46 -0.39 -0.55 8.47 7.94 3aatA1 GLN 328 HA 0.01 0.02 0.45 -0.75 4.36 4.10 3aatA1 GLN 328 HB2 -0.03 0.33 0.31 -0.04 2.15 2.71 3aatA1 GLN 328 HB3 -0.00 -0.11 0.03 -0.04 2.02 1.90 3aatA1 GLN 328 HG2 -0.01 -0.06 0.09 -0.04 2.40 2.38 3aatA1 GLN 328 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.33 3aatA1 GLN 328 HE21 -0.04 -0.08 0.00 -0.04 6.97 6.81 3aatA1 GLN 328 HE22 -0.03 -0.04 0.03 -0.04 7.69 7.61 3aatA1 ARG 329 H 0.09 0.61 0.03 -0.55 8.46 8.64 3aatA1 ARG 329 HA 0.05 0.01 0.49 -0.75 4.34 4.13 3aatA1 ARG 329 HB2 0.13 -0.09 0.11 -0.04 1.90 2.01 3aatA1 ARG 329 HB3 0.24 0.12 0.13 -0.04 1.80 2.24 3aatA1 ARG 329 HG2 -0.01 0.11 -0.18 -0.04 1.67 1.54 3aatA1 ARG 329 HG3 0.02 -0.05 0.08 -0.04 1.67 1.67 3aatA1 ARG 329 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 3aatA1 ARG 329 HD3 0.05 -0.12 0.03 -0.04 3.22 3.14 3aatA1 ILE 330 H 0.19 0.58 -0.11 -0.55 8.25 8.36 3aatA1 ILE 330 HA 0.06 -0.00 0.27 -0.75 4.18 3.75 3aatA1 ILE 330 HB 0.21 0.22 0.17 -0.04 1.89 2.45 3aatA1 ILE 330 HG12 0.15 -0.06 -0.04 -0.04 1.49 1.49 3aatA1 ILE 330 HG13 0.52 0.07 0.00 -0.04 1.21 1.76 3aatA1 ILE 330 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.74 3aatA1 ILE 330 HD13 0.41 -0.05 -0.13 -0.04 0.88 1.06 3aatA1 GLN 331 H 0.06 0.33 -0.25 -0.55 8.47 8.07 3aatA1 GLN 331 HA 0.03 0.06 0.53 -0.75 4.36 4.23 3aatA1 GLN 331 HB2 0.03 0.11 0.23 -0.04 2.15 2.48 3aatA1 GLN 331 HB3 0.02 -0.07 0.06 -0.04 2.02 1.98 3aatA1 GLN 331 HG2 0.03 -0.00 0.09 -0.04 2.40 2.48 3aatA1 GLN 331 HG3 0.05 0.05 0.08 -0.04 2.39 2.54 3aatA1 GLN 331 HE21 0.01 -0.06 0.02 -0.04 6.97 6.91 3aatA1 GLN 331 HE22 0.03 0.03 0.07 -0.04 7.69 7.78 3aatA1 ARG 332 H 0.03 0.46 -0.17 -0.55 8.46 8.23 3aatA1 ARG 332 HA 0.01 0.00 0.46 -0.75 4.34 4.06 3aatA1 ARG 332 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 3aatA1 ARG 332 HB3 0.01 -0.09 0.12 -0.04 1.80 1.79 3aatA1 ARG 332 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 3aatA1 ARG 332 HG3 0.02 0.29 0.15 -0.04 1.67 2.09 3aatA1 ARG 332 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 3aatA1 ARG 332 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 3aatA1 MET 333 H 0.01 0.50 -0.21 -0.55 8.47 8.21 3aatA1 MET 333 HA 0.00 0.02 0.54 -0.75 4.52 4.33 3aatA1 MET 333 HB2 -0.05 0.05 0.04 -0.04 2.15 2.15 3aatA1 MET 333 HB3 -0.05 -0.05 -0.01 -0.04 2.03 1.88 3aatA1 MET 333 HG2 -0.02 0.13 -0.01 -0.04 2.63 2.69 3aatA1 MET 333 HG3 -0.07 0.24 -0.01 -0.04 2.56 2.68 3aatA1 MET 333 HE3 -0.01 -0.00 -0.15 -0.04 2.10 1.90 3aatA1 ARG 334 H 0.00 0.46 -0.09 -0.55 8.46 8.28 3aatA1 ARG 334 HA 0.02 -0.00 0.25 -0.75 4.34 3.85 3aatA1 ARG 334 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 3aatA1 ARG 334 HB3 0.01 0.07 0.00 -0.04 1.80 1.85 3aatA1 ARG 334 HG2 -0.02 -0.11 0.04 -0.04 1.67 1.53 3aatA1 ARG 334 HG3 0.00 0.27 0.16 -0.04 1.67 2.06 3aatA1 ARG 334 HD2 0.02 -0.04 0.02 -0.04 3.22 3.19 3aatA1 ARG 334 HD3 0.02 0.19 0.07 -0.04 3.22 3.46 3aatA1 GLN 335 H 0.02 0.42 -0.24 -0.55 8.47 8.11 3aatA1 GLN 335 HA 0.00 0.01 0.39 -0.75 4.36 4.01 3aatA1 GLN 335 HB2 0.01 0.13 0.15 -0.04 2.15 2.39 3aatA1 GLN 335 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3aatA1 GLN 335 HG2 0.00 0.03 0.05 -0.04 2.40 2.43 3aatA1 GLN 335 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 3aatA1 GLN 335 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3aatA1 GLN 335 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 3aatA1 LEU 336 H 0.02 0.40 -0.18 -0.55 8.37 8.07 3aatA1 LEU 336 HA -0.01 -0.07 0.36 -0.75 4.35 3.88 3aatA1 LEU 336 HB2 0.00 0.17 0.22 -0.04 1.64 1.99 3aatA1 LEU 336 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 3aatA1 LEU 336 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 3aatA1 LEU 336 HD13 -0.02 -0.04 0.10 -0.04 0.93 0.93 3aatA1 LEU 336 HD23 -0.00 0.00 0.03 -0.04 0.89 0.87 3aatA1 PHE 337 H 0.12 0.80 -0.34 -0.55 8.34 8.36 3aatA1 PHE 337 HA -0.12 0.02 0.43 -0.75 4.62 4.19 3aatA1 PHE 337 HB2 -0.10 0.02 -0.02 -0.04 3.15 3.01 3aatA1 PHE 337 HB3 -0.12 0.14 0.09 -0.04 3.06 3.13 3aatA1 PHE 337 HD2 -0.15 0.01 -0.06 -0.04 7.28 7.04 3aatA1 PHE 337 HE2 -0.14 -0.02 -0.10 -0.04 7.38 7.07 3aatA1 PHE 337 HZ -0.16 -0.01 -0.10 -0.04 7.32 7.01 3aatA1 VAL 338 H -0.02 0.43 -0.09 -0.55 8.24 8.01 3aatA1 VAL 338 HA -0.37 -0.01 0.41 -0.75 4.13 3.41 3aatA1 VAL 338 HB -0.06 0.16 0.17 -0.04 2.12 2.36 3aatA1 VAL 338 HG13 -0.06 -0.06 -0.10 -0.04 0.97 0.71 3aatA1 VAL 338 HG23 -0.04 0.07 0.10 -0.04 0.95 1.03 3aatA1 ASN 339 H -0.08 0.46 -0.21 -0.55 8.53 8.15 3aatA1 ASN 339 HA -0.08 0.03 0.60 -0.75 4.76 4.56 3aatA1 ASN 339 HB2 -0.04 0.08 0.04 -0.04 2.88 2.92 3aatA1 ASN 339 HB3 -0.04 -0.00 -0.01 -0.04 2.79 2.69 3aatA1 ASN 339 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 3aatA1 ASN 339 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.67 3aatA1 THR 340 H -0.09 0.81 0.13 -0.55 8.28 8.58 3aatA1 THR 340 HA -0.08 -0.03 0.44 -0.75 4.39 3.97 3aatA1 THR 340 HB -0.08 0.07 0.13 -0.04 4.32 4.40 3aatA1 THR 340 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 3aatA1 LEU 341 H -0.30 0.37 -0.62 -0.55 8.37 7.27 3aatA1 LEU 341 HA -0.27 0.05 0.42 -0.75 4.35 3.80 3aatA1 LEU 341 HB2 -0.56 0.17 0.12 -0.04 1.64 1.33 3aatA1 LEU 341 HB3 -0.46 -0.10 -0.02 -0.04 1.64 1.02 3aatA1 LEU 341 HG -1.09 0.13 0.03 -0.04 1.64 0.67 3aatA1 LEU 341 HD13 -1.79 -0.04 -0.10 -0.04 0.93 -1.04 3aatA1 LEU 341 HD23 -0.50 -0.01 -0.02 -0.04 0.89 0.32 3aatA1 GLN 342 H -0.14 0.39 -0.16 -0.55 8.47 8.02 3aatA1 GLN 342 HA -0.05 0.05 0.45 -0.75 4.36 4.05 3aatA1 GLN 342 HB2 -0.06 0.08 0.24 -0.04 2.15 2.37 3aatA1 GLN 342 HB3 -0.05 -0.10 0.27 -0.04 2.02 2.10 3aatA1 GLN 342 HG2 -0.02 0.02 0.05 -0.04 2.40 2.41 3aatA1 GLN 342 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.32 3aatA1 GLN 342 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 3aatA1 GLN 342 HE22 -0.03 -0.00 0.05 -0.04 7.69 7.67 3aatA1 GLU 343 H -0.06 0.32 0.08 -0.55 8.60 8.39 3aatA1 GLU 343 HA -0.03 -0.03 0.35 -0.75 4.29 3.82 3aatA1 GLU 343 HB2 -0.06 0.18 0.14 -0.04 2.09 2.31 3aatA1 GLU 343 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.91 3aatA1 GLU 343 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 3aatA1 GLU 343 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 3aatA1 LYS 344 H -0.08 0.29 -0.58 -0.55 8.42 7.50 3aatA1 LYS 344 HA -0.04 0.10 0.76 -0.75 4.32 4.39 3aatA1 LYS 344 HB2 -0.08 0.24 0.09 -0.04 1.87 2.08 3aatA1 LYS 344 HB3 -0.07 0.06 0.04 -0.04 1.79 1.78 3aatA1 LYS 344 HG2 -0.04 -0.08 -0.08 -0.04 1.46 1.22 3aatA1 LYS 344 HG3 -0.05 -0.04 -0.05 -0.04 1.46 1.28 3aatA1 LYS 344 HD2 -0.03 -0.02 0.10 -0.04 1.69 1.70 3aatA1 LYS 344 HD3 -0.03 0.12 0.28 -0.04 1.68 2.01 3aatA1 LYS 344 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.87 3aatA1 LYS 344 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 3aatA1 GLY 345 H -0.04 0.63 -0.09 -0.55 8.43 8.38 3aatA1 GLY 345 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.75 3aatA1 GLY 345 HA3 -0.02 0.21 1.09 -0.51 4.01 4.78 3aatA1 ALA 346 H -0.03 0.35 0.21 -0.55 8.40 8.38 3aatA1 ALA 346 HA 0.05 0.08 0.60 -0.75 4.34 4.31 3aatA1 ALA 346 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 3aatA1 ASN 347 H 0.07 0.29 0.20 -0.55 8.53 8.54 3aatA1 ASN 347 HA 0.04 0.14 0.52 -0.75 4.76 4.71 3aatA1 ASN 347 HB2 0.03 -0.07 0.26 -0.04 2.88 3.06 3aatA1 ASN 347 HB3 0.03 0.03 0.15 -0.04 2.79 2.96 3aatA1 ASN 347 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 3aatA1 ASN 347 HD22 0.03 -0.05 0.03 -0.04 7.74 7.71 3aatA1 ARG 348 H 0.14 0.12 -0.72 -0.55 8.46 7.44 3aatA1 ARG 348 HA 0.05 0.27 0.92 -0.75 4.34 4.83 3aatA1 ARG 348 HB2 -0.16 0.11 -0.09 -0.04 1.90 1.72 3aatA1 ARG 348 HB3 -0.03 -0.04 0.17 -0.04 1.80 1.87 3aatA1 ARG 348 HG2 0.04 -0.02 -0.45 -0.04 1.67 1.19 3aatA1 ARG 348 HG3 0.08 0.06 -0.14 -0.04 1.67 1.63 3aatA1 ARG 348 HD2 -0.06 -0.03 -0.00 -0.04 3.22 3.09 3aatA1 ARG 348 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3aatA1 ASP 349 H 0.03 0.17 0.18 -0.55 8.40 8.23 3aatA1 ASP 349 HA 0.15 -0.01 0.85 -0.75 4.63 4.86 3aatA1 ASP 349 HB2 0.08 0.10 0.00 -0.04 2.71 2.85 3aatA1 ASP 349 HB3 0.10 0.03 0.14 -0.04 2.70 2.94 3aatA1 PHE 350 H 0.20 0.12 0.25 -0.55 8.34 8.35 3aatA1 PHE 350 HA -0.21 0.14 0.63 -0.75 4.62 4.42 3aatA1 PHE 350 HB2 -0.18 0.11 -0.02 -0.04 3.15 3.02 3aatA1 PHE 350 HB3 -0.35 -0.04 0.20 -0.04 3.06 2.84 3aatA1 PHE 350 HD2 -0.04 0.01 -0.20 -0.04 7.28 7.01 3aatA1 PHE 350 HE2 0.09 0.00 -0.14 -0.04 7.38 7.30 3aatA1 PHE 350 HZ 0.05 -0.00 -0.14 -0.04 7.32 7.19 3aatA1 SER 351 H 0.13 0.06 0.24 -0.55 8.46 8.34 3aatA1 SER 351 HA -0.00 0.16 0.58 -0.75 4.49 4.48 3aatA1 SER 351 HB2 0.04 0.10 0.15 -0.04 3.95 4.20 3aatA1 SER 351 HB3 0.08 -0.07 0.21 -0.04 3.93 4.11 3aatA1 PHE 352 H 0.06 -0.05 -0.47 -0.55 8.34 7.32 3aatA1 PHE 352 HA 0.05 0.15 0.51 -0.75 4.62 4.58 3aatA1 PHE 352 HB2 0.05 0.10 0.12 -0.04 3.15 3.39 3aatA1 PHE 352 HB3 0.01 -0.03 0.04 -0.04 3.06 3.03 3aatA1 PHE 352 HD2 -0.13 -0.05 -0.17 -0.04 7.28 6.89 3aatA1 PHE 352 HE2 -0.23 0.25 0.14 -0.04 7.38 7.49 3aatA1 PHE 352 HZ -0.02 -0.28 0.16 -0.04 7.32 7.14 3aatA1 ILE 353 H -0.53 0.52 -0.30 -0.55 8.25 7.39 3aatA1 ILE 353 HA -0.11 0.13 0.58 -0.75 4.18 4.03 3aatA1 ILE 353 HB -0.05 0.02 0.11 -0.04 1.89 1.93 3aatA1 ILE 353 HG12 0.28 -0.03 -0.00 -0.04 1.49 1.69 3aatA1 ILE 353 HG13 -0.06 0.15 0.07 -0.04 1.21 1.33 3aatA1 ILE 353 HG23 -0.43 -0.01 -0.04 -0.04 0.93 0.41 3aatA1 ILE 353 HD13 0.09 0.02 -0.11 -0.04 0.88 0.84 3aatA1 ILE 354 H -0.04 0.22 -0.38 -0.55 8.25 7.50 3aatA1 ILE 354 HA 0.01 0.20 0.67 -0.75 4.18 4.31 3aatA1 ILE 354 HB 0.01 0.00 0.12 -0.04 1.89 1.99 3aatA1 ILE 354 HG12 -0.00 -0.01 0.09 -0.04 1.49 1.53 3aatA1 ILE 354 HG13 0.02 0.05 -0.15 -0.04 1.21 1.09 3aatA1 ILE 354 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 3aatA1 ILE 354 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 3aatA1 LYS 355 H 0.05 0.19 -0.45 -0.55 8.42 7.65 3aatA1 LYS 355 HA 0.05 0.11 0.67 -0.75 4.32 4.39 3aatA1 LYS 355 HB2 0.08 -0.02 0.06 -0.04 1.87 1.96 3aatA1 LYS 355 HB3 0.13 0.12 0.09 -0.04 1.79 2.09 3aatA1 LYS 355 HG2 0.07 -0.04 0.02 -0.04 1.46 1.48 3aatA1 LYS 355 HG3 0.05 0.02 0.19 -0.04 1.46 1.68 3aatA1 LYS 355 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 3aatA1 LYS 355 HD3 0.04 -0.06 0.03 -0.04 1.68 1.65 3aatA1 LYS 355 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.94 3aatA1 LYS 355 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 3aatA1 GLN 356 H 0.07 0.01 -0.20 -0.55 8.47 7.80 3aatA1 GLN 356 HA 0.08 0.20 0.55 -0.75 4.36 4.43 3aatA1 GLN 356 HB2 0.08 0.09 0.03 -0.04 2.15 2.31 3aatA1 GLN 356 HB3 0.09 -0.12 0.02 -0.04 2.02 1.98 3aatA1 GLN 356 HG2 0.15 -0.01 -0.18 -0.04 2.40 2.31 3aatA1 GLN 356 HG3 0.16 0.15 0.14 -0.04 2.39 2.79 3aatA1 GLN 356 HE21 0.86 -0.16 -0.06 -0.04 6.97 7.57 3aatA1 GLN 356 HE22 0.43 0.21 0.10 -0.04 7.69 8.38 3aatA1 ASN 357 H 0.05 0.25 0.41 -0.55 8.53 8.69 3aatA1 ASN 357 HA 0.05 0.21 0.85 -0.75 4.76 5.12 3aatA1 ASN 357 HB2 0.06 -0.14 0.00 -0.04 2.88 2.76 3aatA1 ASN 357 HB3 0.07 -0.06 0.09 -0.04 2.79 2.84 3aatA1 ASN 357 HD21 0.05 -0.06 -0.07 -0.04 7.03 6.91 3aatA1 ASN 357 HD22 0.05 0.15 0.00 -0.04 7.74 7.91 3aatA1 GLY 358 H 0.05 0.22 0.12 -0.55 8.43 8.26 3aatA1 GLY 358 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.73 3aatA1 GLY 358 HA3 -0.13 0.11 0.60 -0.51 4.01 4.08 3aatA1 MET 359 H -0.23 0.08 0.13 -0.55 8.47 7.90 3aatA1 MET 359 HA -0.14 0.07 0.51 -0.75 4.52 4.20 3aatA1 MET 359 HB2 -0.18 -0.02 0.10 -0.04 2.15 2.01 3aatA1 MET 359 HB3 -0.61 0.03 -0.09 -0.04 2.03 1.31 3aatA1 MET 359 HG2 -0.08 -0.04 -0.03 -0.04 2.63 2.45 3aatA1 MET 359 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.51 3aatA1 MET 359 HE3 0.23 0.03 -0.17 -0.04 2.10 2.14 3aatA1 PHE 360 H 0.12 0.02 -0.11 -0.55 8.34 7.81 3aatA1 PHE 360 HA -0.00 0.34 0.98 -0.75 4.62 5.18 3aatA1 PHE 360 HB2 -0.13 -0.05 -0.07 -0.04 3.15 2.86 3aatA1 PHE 360 HB3 -0.04 0.23 0.04 -0.04 3.06 3.25 3aatA1 PHE 360 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 3aatA1 PHE 360 HE2 0.15 0.01 -0.07 -0.04 7.38 7.43 3aatA1 PHE 360 HZ 0.10 0.03 0.01 -0.04 7.32 7.42 3aatA1 SER 361 H 0.28 0.53 0.37 -0.55 8.46 9.08 3aatA1 SER 361 HA 0.16 -0.06 0.58 -0.75 4.49 4.42 3aatA1 SER 361 HB2 0.10 -0.03 -0.15 -0.04 3.95 3.83 3aatA1 SER 361 HB3 0.22 0.02 0.01 -0.04 3.93 4.14 3aatA1 PHE 362 H 0.33 0.11 0.13 -0.55 8.34 8.36 3aatA1 PHE 362 HA 0.25 0.01 0.59 -0.75 4.62 4.72 3aatA1 PHE 362 HB2 0.14 -0.08 -0.02 -0.04 3.15 3.15 3aatA1 PHE 362 HB3 0.20 0.13 -0.29 -0.04 3.06 3.05 3aatA1 PHE 362 HD2 0.12 -0.01 -0.15 -0.04 7.28 7.20 3aatA1 PHE 362 HE2 -0.15 -0.02 -0.08 -0.04 7.38 7.09 3aatA1 PHE 362 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 3aatA1 SER 363 H 0.25 1.06 0.39 -0.55 8.46 9.61 3aatA1 SER 363 HA 0.49 0.03 0.48 -0.75 4.49 4.73 3aatA1 SER 363 HB2 0.20 -0.04 0.08 -0.04 3.95 4.14 3aatA1 SER 363 HB3 0.20 0.21 0.30 -0.04 3.93 4.60 3aatA1 GLY 364 H 0.54 0.13 0.01 -0.55 8.43 8.56 3aatA1 GLY 364 HA2 0.24 0.03 0.29 -0.51 4.01 4.06 3aatA1 GLY 364 HA3 0.12 0.00 0.32 -0.51 4.01 3.95 3aatA1 LEU 365 H 0.17 0.37 0.43 -0.55 8.37 8.79 3aatA1 LEU 365 HA 0.11 0.12 0.79 -0.75 4.35 4.62 3aatA1 LEU 365 HB2 0.11 0.09 0.05 -0.04 1.64 1.85 3aatA1 LEU 365 HB3 0.09 -0.13 0.01 -0.04 1.64 1.58 3aatA1 LEU 365 HG 0.26 -0.00 -0.31 -0.04 1.64 1.54 3aatA1 LEU 365 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.77 3aatA1 LEU 365 HD23 0.22 0.01 -0.14 -0.04 0.89 0.94 3aatA1 THR 366 H 0.06 0.16 0.13 -0.55 8.28 8.08 3aatA1 THR 366 HA 0.05 0.19 0.62 -0.75 4.39 4.50 3aatA1 THR 366 HB 0.04 0.12 0.09 -0.04 4.32 4.53 3aatA1 THR 366 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 3aatA1 LYS 367 H 0.02 0.22 0.20 -0.55 8.42 8.31 3aatA1 LYS 367 HA -0.02 0.25 0.43 -0.75 4.32 4.23 3aatA1 LYS 367 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 3aatA1 LYS 367 HB3 0.01 -0.05 0.19 -0.04 1.79 1.90 3aatA1 LYS 367 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 3aatA1 LYS 367 HG3 -0.02 0.02 0.09 -0.04 1.46 1.51 3aatA1 LYS 367 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 3aatA1 LYS 367 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 3aatA1 LYS 367 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 3aatA1 LYS 367 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3aatA1 GLU 368 H 0.02 0.02 -0.55 -0.55 8.60 7.54 3aatA1 GLU 368 HA 0.00 0.17 0.65 -0.75 4.29 4.35 3aatA1 GLU 368 HB2 0.02 0.05 -0.04 -0.04 2.09 2.08 3aatA1 GLU 368 HB3 0.01 0.07 0.10 -0.04 1.99 2.12 3aatA1 GLU 368 HG2 0.01 0.08 -0.01 -0.04 2.34 2.37 3aatA1 GLU 368 HG3 0.01 0.03 -0.11 -0.04 2.34 2.22 3aatA1 GLN 369 H 0.02 0.92 -0.03 -0.55 8.47 8.84 3aatA1 GLN 369 HA 0.05 0.23 0.74 -0.75 4.36 4.62 3aatA1 GLN 369 HB2 0.05 -0.09 0.14 -0.04 2.15 2.21 3aatA1 GLN 369 HB3 0.06 0.11 -0.00 -0.04 2.02 2.15 3aatA1 GLN 369 HG2 0.06 0.19 0.03 -0.04 2.40 2.64 3aatA1 GLN 369 HG3 0.04 -0.12 -0.11 -0.04 2.39 2.16 3aatA1 GLN 369 HE21 0.06 -0.04 0.05 -0.04 6.97 7.00 3aatA1 GLN 369 HE22 0.06 0.33 0.08 -0.04 7.69 8.12 3aatA1 VAL 370 H 0.01 0.40 0.03 -0.55 8.24 8.13 3aatA1 VAL 370 HA -0.02 0.08 0.23 -0.75 4.13 3.66 3aatA1 VAL 370 HB -0.03 0.09 0.04 -0.04 2.12 2.18 3aatA1 VAL 370 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 3aatA1 VAL 370 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.67 3aatA1 LEU 371 H -0.01 0.09 -0.39 -0.55 8.37 7.52 3aatA1 LEU 371 HA -0.06 0.13 0.67 -0.75 4.35 4.33 3aatA1 LEU 371 HB2 -0.02 0.30 0.19 -0.04 1.64 2.06 3aatA1 LEU 371 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.59 3aatA1 LEU 371 HG -0.04 -0.01 0.01 -0.04 1.64 1.57 3aatA1 LEU 371 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 3aatA1 LEU 371 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 3aatA1 ARG 372 H 0.02 0.20 -0.57 -0.55 8.46 7.55 3aatA1 ARG 372 HA 0.01 0.02 0.49 -0.75 4.34 4.11 3aatA1 ARG 372 HB2 0.04 0.31 0.27 -0.04 1.90 2.48 3aatA1 ARG 372 HB3 0.09 0.07 0.02 -0.04 1.80 1.94 3aatA1 ARG 372 HG2 0.01 -0.08 0.14 -0.04 1.67 1.69 3aatA1 ARG 372 HG3 0.02 -0.02 0.09 -0.04 1.67 1.72 3aatA1 ARG 372 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 3aatA1 ARG 372 HD3 0.08 0.07 0.07 -0.04 3.22 3.40 3aatA1 LEU 373 H 0.02 0.19 -0.76 -0.55 8.37 7.27 3aatA1 LEU 373 HA 0.25 0.15 0.66 -0.75 4.35 4.65 3aatA1 LEU 373 HB2 -0.00 0.16 0.02 -0.04 1.64 1.78 3aatA1 LEU 373 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.46 3aatA1 LEU 373 HG -0.02 -0.06 -0.15 -0.04 1.64 1.37 3aatA1 LEU 373 HD13 0.12 0.07 -0.22 -0.04 0.93 0.86 3aatA1 LEU 373 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.60 3aatA1 ARG 374 H -0.07 0.19 -0.18 -0.55 8.46 7.85 3aatA1 ARG 374 HA -0.23 0.06 0.67 -0.75 4.34 4.08 3aatA1 ARG 374 HB2 -0.19 -0.02 0.09 -0.04 1.90 1.73 3aatA1 ARG 374 HB3 -0.62 -0.05 0.09 -0.04 1.80 1.18 3aatA1 ARG 374 HG2 -0.35 0.60 0.05 -0.04 1.67 1.93 3aatA1 ARG 374 HG3 -0.17 0.24 0.22 -0.04 1.67 1.92 3aatA1 ARG 374 HD2 -0.30 -0.06 0.04 -0.04 3.22 2.85 3aatA1 ARG 374 HD3 -0.58 -0.12 0.10 -0.04 3.22 2.58 3aatA1 GLU 375 H -0.02 0.19 -0.52 -0.55 8.60 7.71 3aatA1 GLU 375 HA -0.03 0.21 0.66 -0.75 4.29 4.37 3aatA1 GLU 375 HB2 -0.06 0.01 0.12 -0.04 2.09 2.12 3aatA1 GLU 375 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 3aatA1 GLU 375 HG2 -0.08 0.01 0.08 -0.04 2.34 2.31 3aatA1 GLU 375 HG3 -0.05 0.09 0.10 -0.04 2.34 2.43 3aatA1 GLU 376 H -0.15 0.16 0.02 -0.55 8.60 8.08 3aatA1 GLU 376 HA -0.09 0.12 0.48 -0.75 4.29 4.05 3aatA1 GLU 376 HB2 -0.24 -0.02 0.14 -0.04 2.09 1.94 3aatA1 GLU 376 HB3 -0.17 0.03 0.17 -0.04 1.99 1.97 3aatA1 GLU 376 HG2 -0.08 -0.02 0.02 -0.04 2.34 2.22 3aatA1 GLU 376 HG3 -0.06 0.04 -0.03 -0.04 2.34 2.26 3aatA1 PHE 377 H -0.00 0.14 -1.73 -0.55 8.34 6.19 3aatA1 PHE 377 HA 0.01 0.34 1.41 -0.75 4.62 5.62 3aatA1 PHE 377 HB2 -0.02 -0.07 0.11 -0.04 3.15 3.13 3aatA1 PHE 377 HB3 -0.00 -0.07 0.02 -0.04 3.06 2.97 3aatA1 PHE 377 HD2 0.00 0.02 0.10 -0.04 7.28 7.36 3aatA1 PHE 377 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 3aatA1 PHE 377 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.25 3aatA1 GLY 378 H 0.08 0.04 -0.06 -0.55 8.43 7.95 3aatA1 GLY 378 HA2 0.18 0.05 0.31 -0.51 4.01 4.04 3aatA1 GLY 378 HA3 0.18 0.11 0.68 -0.51 4.01 4.47 3aatA1 VAL 379 H 0.03 0.50 -0.04 -0.55 8.24 8.18 3aatA1 VAL 379 HA 0.13 0.13 0.65 -0.75 4.13 4.29 3aatA1 VAL 379 HB -0.00 0.08 -0.03 -0.04 2.12 2.12 3aatA1 VAL 379 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 3aatA1 VAL 379 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 3aatA1 TYR 380 H 0.12 0.59 0.18 -0.55 8.29 8.63 3aatA1 TYR 380 HA -0.05 0.10 0.64 -0.75 4.56 4.50 3aatA1 TYR 380 HB2 -0.41 0.07 0.21 -0.04 3.06 2.90 3aatA1 TYR 380 HB3 -0.17 -0.10 0.00 -0.04 2.98 2.67 3aatA1 TYR 380 HD2 0.04 0.04 -0.10 -0.04 7.15 7.09 3aatA1 TYR 380 HE2 0.15 0.01 -0.11 -0.04 6.85 6.86 3aatA1 ALA 381 H -0.12 0.38 0.06 -0.55 8.40 8.18 3aatA1 ALA 381 HA -0.12 -0.04 0.40 -0.75 4.34 3.82 3aatA1 ALA 381 HB3 -0.11 0.06 -0.11 -0.04 1.41 1.20 3aatA1 VAL 382 H -0.26 0.19 0.08 -0.55 8.24 7.70 3aatA1 VAL 382 HA -0.15 0.09 0.53 -0.75 4.13 3.84 3aatA1 VAL 382 HB -0.30 0.07 0.15 -0.04 2.12 2.01 3aatA1 VAL 382 HG13 -0.94 -0.07 -0.03 -0.04 0.97 -0.11 3aatA1 VAL 382 HG23 -0.13 0.02 0.12 -0.04 0.95 0.92 3aatA1 ALA 383 H -0.13 0.15 0.20 -0.55 8.40 8.07 3aatA1 ALA 383 HA -0.10 0.12 0.34 -0.75 4.34 3.94 3aatA1 ALA 383 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 3aatA1 SER 384 H -0.34 0.01 -0.57 -0.55 8.46 7.01 3aatA1 SER 384 HA -0.11 0.15 0.64 -0.75 4.49 4.41 3aatA1 SER 384 HB2 -0.27 0.00 0.12 -0.04 3.95 3.75 3aatA1 SER 384 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96 3aatA1 GLY 385 H -0.25 0.57 -0.26 -0.55 8.43 7.94 3aatA1 GLY 385 HA2 -0.06 0.01 0.22 -0.51 4.01 3.67 3aatA1 GLY 385 HA3 -0.03 0.17 0.47 -0.51 4.01 4.12 3aatA1 PHE 386 H -0.50 0.01 -0.76 -0.55 8.34 6.54 3aatA1 PHE 386 HA -0.01 0.09 0.81 -0.75 4.62 4.75 3aatA1 PHE 386 HB2 0.12 0.13 -0.11 -0.04 3.15 3.25 3aatA1 PHE 386 HB3 -1.25 -0.01 -0.06 -0.04 3.06 1.70 3aatA1 PHE 386 HD2 -0.42 0.08 -0.17 -0.04 7.28 6.74 3aatA1 PHE 386 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 3aatA1 PHE 386 HZ -0.05 -0.00 0.00 -0.04 7.32 7.22 3aatA1 VAL 387 H 0.20 0.87 0.52 -0.55 8.24 9.27 3aatA1 VAL 387 HA -0.03 0.23 0.96 -0.75 4.13 4.53 3aatA1 VAL 387 HB -0.17 -0.03 0.02 -0.04 2.12 1.90 3aatA1 VAL 387 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 3aatA1 VAL 387 HG23 -0.16 -0.00 -0.11 -0.04 0.95 0.63 3aatA1 ASN 388 H -0.16 0.25 0.25 -0.55 8.53 8.32 3aatA1 ASN 388 HA -0.63 0.13 0.59 -0.75 4.76 4.09 3aatA1 ASN 388 HB2 -0.32 0.13 -0.06 -0.04 2.88 2.59 3aatA1 ASN 388 HB3 -0.24 -0.11 0.15 -0.04 2.79 2.54 3aatA1 ASN 388 HD21 -0.34 -0.07 -0.34 -0.04 7.03 6.24 3aatA1 ASN 388 HD22 -0.45 0.20 -0.12 -0.04 7.74 7.32 3aatA1 VAL 389 H -0.25 1.02 0.36 -0.55 8.24 8.83 3aatA1 VAL 389 HA -0.25 0.00 0.31 -0.75 4.13 3.44 3aatA1 VAL 389 HB -0.12 0.07 0.19 -0.04 2.12 2.22 3aatA1 VAL 389 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.83 3aatA1 VAL 389 HG23 -0.15 0.02 -0.04 -0.04 0.95 0.74 3aatA1 ALA 390 H -0.22 0.06 -0.30 -0.55 8.40 7.40 3aatA1 ALA 390 HA -0.19 0.16 0.37 -0.75 4.34 3.93 3aatA1 ALA 390 HB3 -0.18 -0.07 0.09 -0.04 1.41 1.21 3aatA1 GLY 391 H -0.19 0.59 -0.30 -0.55 8.43 7.99 3aatA1 GLY 391 HA2 -0.14 0.06 0.58 -0.51 4.01 3.99 3aatA1 GLY 391 HA3 -0.15 0.01 0.29 -0.51 4.01 3.65 3aatA1 MET 392 H -0.15 0.40 -0.18 -0.55 8.47 8.00 3aatA1 MET 392 HA -0.08 0.05 0.47 -0.75 4.52 4.20 3aatA1 MET 392 HB2 -0.11 0.08 0.11 -0.04 2.15 2.20 3aatA1 MET 392 HB3 -0.06 -0.03 -0.11 -0.04 2.03 1.79 3aatA1 MET 392 HG2 -0.19 -0.01 -0.07 -0.04 2.63 2.32 3aatA1 MET 392 HG3 -0.23 0.05 0.04 -0.04 2.56 2.38 3aatA1 MET 392 HE3 -1.24 -0.01 -0.13 -0.04 2.10 0.69 3aatA1 THR 393 H -0.04 0.11 0.10 -0.55 8.28 7.90 3aatA1 THR 393 HA -0.05 0.20 0.57 -0.75 4.39 4.36 3aatA1 THR 393 HB -0.03 0.21 0.07 -0.04 4.32 4.53 3aatA1 THR 393 HG23 -0.05 0.08 -0.25 -0.04 1.22 0.96 3aatA1 PRO 394 HA -0.01 0.11 0.35 -0.51 4.44 4.38 3aatA1 PRO 394 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 3aatA1 PRO 394 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3aatA1 PRO 394 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.10 3aatA1 PRO 394 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 3aatA1 PRO 394 HD2 -0.02 0.23 0.30 -0.04 3.68 4.15 3aatA1 PRO 394 HD3 -0.02 0.14 0.19 -0.04 3.65 3.93 3aatA1 ASP 395 H -0.01 0.08 -0.31 -0.55 8.40 7.61 3aatA1 ASP 395 HA -0.01 0.20 0.73 -0.75 4.63 4.81 3aatA1 ASP 395 HB2 -0.00 0.05 0.05 -0.04 2.71 2.77 3aatA1 ASP 395 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 3aatA1 ASN 396 H -0.01 0.08 -0.09 -0.55 8.53 7.96 3aatA1 ASN 396 HA 0.00 0.14 0.54 -0.75 4.76 4.69 3aatA1 ASN 396 HB2 0.01 0.09 0.12 -0.04 2.88 3.06 3aatA1 ASN 396 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.80 3aatA1 ASN 396 HD21 -0.04 0.27 0.28 -0.04 7.03 7.50 3aatA1 ASN 396 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 3aatA1 MET 397 H -0.01 0.16 -0.69 -0.55 8.47 7.38 3aatA1 MET 397 HA 0.01 0.02 0.33 -0.75 4.52 4.13 3aatA1 MET 397 HB2 0.00 0.12 -0.04 -0.04 2.15 2.19 3aatA1 MET 397 HB3 -0.00 0.11 -0.03 -0.04 2.03 2.07 3aatA1 MET 397 HG2 0.00 0.02 -0.08 -0.04 2.63 2.53 3aatA1 MET 397 HG3 0.02 -0.05 0.01 -0.04 2.56 2.50 3aatA1 MET 397 HE3 0.34 -0.02 -0.04 -0.04 2.10 2.33 3aatA1 ALA 398 H -0.01 0.32 -0.37 -0.55 8.40 7.79 3aatA1 ALA 398 HA -0.03 0.05 0.35 -0.75 4.34 3.95 3aatA1 ALA 398 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 3aatA1 PRO 399 HA -0.02 0.03 0.40 -0.51 4.44 4.34 3aatA1 PRO 399 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 3aatA1 PRO 399 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 3aatA1 PRO 399 HG2 0.00 0.21 0.13 -0.04 2.03 2.33 3aatA1 PRO 399 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 3aatA1 PRO 399 HD2 -0.00 0.09 0.07 -0.04 3.68 3.79 3aatA1 PRO 399 HD3 -0.00 0.09 0.15 -0.04 3.65 3.84 3aatA1 LEU 400 H -0.01 0.47 -0.26 -0.55 8.37 8.01 3aatA1 LEU 400 HA -0.04 0.01 0.38 -0.75 4.35 3.95 3aatA1 LEU 400 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 3aatA1 LEU 400 HB3 0.00 0.19 0.13 -0.04 1.64 1.92 3aatA1 LEU 400 HG 0.13 -0.00 -0.17 -0.04 1.64 1.55 3aatA1 LEU 400 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3aatA1 LEU 400 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.72 3aatA1 CYS 401 H -0.04 0.59 -0.16 -0.55 8.50 8.34 3aatA1 CYS 401 HA -0.13 -0.08 0.39 -0.75 4.58 4.01 3aatA1 CYS 401 HB2 -0.07 0.33 0.13 -0.04 2.97 3.32 3aatA1 CYS 401 HB3 -0.13 0.05 -0.14 -0.04 2.97 2.71 3aatA1 GLU 402 H -0.10 0.43 -0.44 -0.55 8.60 7.94 3aatA1 GLU 402 HA -0.09 0.08 0.52 -0.75 4.29 4.05 3aatA1 GLU 402 HB2 -0.05 -0.05 0.07 -0.04 2.09 2.01 3aatA1 GLU 402 HB3 -0.08 0.24 0.26 -0.04 1.99 2.37 3aatA1 GLU 402 HG2 -0.06 -0.03 -0.10 -0.04 2.34 2.11 3aatA1 GLU 402 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 3aatA1 ALA 403 H -0.25 0.47 0.05 -0.55 8.40 8.13 3aatA1 ALA 403 HA -1.16 0.02 0.34 -0.75 4.34 2.79 3aatA1 ALA 403 HB3 -0.48 0.03 0.11 -0.04 1.41 1.03 3aatA1 ILE 404 H -0.15 0.82 0.05 -0.55 8.25 8.43 3aatA1 ILE 404 HA -0.05 0.01 0.25 -0.75 4.18 3.63 3aatA1 ILE 404 HB -0.13 0.02 0.04 -0.04 1.89 1.78 3aatA1 ILE 404 HG12 0.10 -0.02 -0.11 -0.04 1.49 1.42 3aatA1 ILE 404 HG13 0.10 -0.07 -0.09 -0.04 1.21 1.11 3aatA1 ILE 404 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.64 3aatA1 ILE 404 HD13 -0.04 0.12 -0.07 -0.04 0.88 0.86 3aatA1 VAL 405 H -0.12 0.40 -0.31 -0.55 8.24 7.67 3aatA1 VAL 405 HA 0.00 -0.17 0.32 -0.75 4.13 3.53 3aatA1 VAL 405 HB -0.01 -0.06 -0.03 -0.04 2.12 1.98 3aatA1 VAL 405 HG13 -0.10 -0.00 0.04 -0.04 0.97 0.87 3aatA1 VAL 405 HG23 -0.05 0.07 -0.20 -0.04 0.95 0.73 3aatA1 ALA 406 H -0.12 0.45 -0.58 -0.55 8.40 7.61 3aatA1 ALA 406 HA 0.03 0.07 0.54 -0.75 4.34 4.23 3aatA1 ALA 406 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 3aatA1 VAL 408 H 0.02 -0.09 -0.57 -0.55 8.24 7.05 3aatA1 VAL 408 HA 0.08 0.10 0.56 -0.75 4.13 4.11 3aatA1 VAL 408 HB 0.08 -0.13 0.15 -0.04 2.12 2.18 3aatA1 VAL 408 HG13 0.16 0.02 -0.18 -0.04 0.97 0.93 3aatA1 VAL 408 HG23 0.05 0.10 -0.07 -0.04 0.95 0.99 3aatA1 LEU 409 H 0.05 -0.05 -0.09 -0.55 8.37 7.73 3aatA1 LEU 409 HA 0.06 0.19 0.16 -0.75 4.35 4.00 3aatA1 LEU 409 HB2 0.08 -0.00 0.21 -0.04 1.64 1.88 3aatA1 LEU 409 HB3 0.07 -0.09 0.10 -0.04 1.64 1.67 3aatA1 LEU 409 HG 0.05 0.36 0.15 -0.04 1.64 2.16 3aatA1 LEU 409 HD13 0.04 -0.04 0.03 -0.04 0.93 0.92 3aatA1 LEU 409 HD23 0.04 -0.04 -0.26 -0.04 0.89 0.59