============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 14 1.040 117.101 48.686 22.444 -99.200 -91.000 TRP6 14 1.020 118.175 50.594 23.349 -99.200 -91.000 PHE 19 1.000 119.350 36.198 8.861 -99.200 -91.000 TRP 37 1.040 117.384 35.039 29.528 -99.200 -91.000 TRP6 37 1.020 116.081 33.189 28.900 -99.200 -91.000 HIS 43 0.900 103.221 38.119 14.811 -99.200 -91.000 TYR 47 0.840 98.725 33.265 12.794 -99.200 -91.000 TRP 50 1.040 99.431 33.043 7.871 -99.200 -91.000 TRP6 50 1.020 100.701 34.917 8.536 -99.200 -91.000 PHE 54 1.000 109.785 29.517 10.676 -99.200 -91.000 HIS 66 0.900 123.086 51.238 9.634 -99.200 -91.000 TYR 71 0.840 129.677 38.598 8.765 -99.200 -91.000 TYR 85 0.840 112.040 28.638 27.627 -99.200 -91.000 HIS 87 0.900 101.433 33.843 28.511 -99.200 -91.000 TYR 90 0.840 100.757 33.195 20.065 -99.200 -91.000 TRP 92 1.040 97.894 29.413 18.670 -99.200 -91.000 TRP6 92 1.020 96.817 28.040 17.072 -99.200 -91.000 TYR 114 0.840 129.316 50.194 16.561 -99.200 -91.000 HIS 116 0.900 124.261 49.155 26.785 -99.200 -91.000 HIS 131 0.900 100.661 59.418 31.845 -99.200 -91.000 PHE 134 1.000 102.995 61.558 28.281 -99.200 -91.000 TRP 141 1.040 117.002 45.826 9.636 -99.200 -91.000 TRP6 141 1.020 117.282 44.779 11.730 -99.200 -91.000 TRP 148 1.040 104.924 43.207 -3.518 -99.200 -91.000 TRP6 148 1.020 104.559 43.031 -1.195 -99.200 -91.000 PHE 186 1.000 101.932 49.762 23.621 -99.200 -91.000 TYR 190 0.840 102.214 61.039 14.402 -99.200 -91.000 PHE 209 1.000 105.670 52.466 21.239 -99.200 -91.000 TYR 215 0.840 110.262 60.257 35.930 -99.200 -91.000 TRP 219 1.040 117.002 55.297 24.977 -99.200 -91.000 TRP6 219 1.020 115.207 56.239 23.745 -99.200 -91.000 TYR 220 0.840 112.932 51.990 32.156 -99.200 -91.000 TRP 227 1.040 97.061 43.119 17.086 -99.200 -91.000 TRP6 227 1.020 94.968 44.076 16.588 -99.200 -91.000 TYR 237 0.840 94.466 55.154 15.724 -99.200 -91.000 PHE 239 1.000 95.132 47.742 18.558 -99.200 -91.000 TYR 240 0.840 103.176 49.166 18.499 -99.200 -91.000 HIS 242 0.900 100.922 47.399 28.996 -99.200 -91.000 PHE 244 1.000 103.876 47.146 34.458 -99.200 -91.000 TRP 249 1.040 105.255 33.716 30.867 -99.200 -91.000 TRP6 249 1.020 106.574 34.150 28.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0hE1 ILE 321 HA 0.04 -0.24 0.30 -0.75 4.18 3.53 1a0hE1 ILE 321 HB -0.02 -0.08 -0.04 -0.04 1.89 1.71 1a0hE1 ILE 321 HG12 -0.01 -0.02 -0.21 -0.04 1.49 1.21 1a0hE1 ILE 321 HG13 0.04 0.17 -0.15 -0.04 1.21 1.23 1a0hE1 ILE 321 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.63 1a0hE1 ILE 321 HD13 0.01 -0.07 -0.29 -0.04 0.88 0.50 1a0hE1 VAL 322 H 0.04 0.69 0.24 -0.55 8.24 8.67 1a0hE1 VAL 322 HA 0.03 0.26 1.06 -0.75 4.13 4.72 1a0hE1 VAL 322 HB 0.03 -0.23 -0.07 -0.04 2.12 1.81 1a0hE1 VAL 322 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 1a0hE1 VAL 322 HG23 0.05 0.19 -0.15 -0.04 0.95 1.00 1a0hE1 GLU 323 H 0.02 0.16 0.10 -0.55 8.60 8.33 1a0hE1 GLU 323 HA 0.00 0.00 0.28 -0.75 4.29 3.82 1a0hE1 GLU 323 HB2 -0.00 0.03 -0.16 -0.04 2.09 1.91 1a0hE1 GLU 323 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 1a0hE1 GLU 323 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.20 1a0hE1 GLU 323 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.13 1a0hE1 GLY 324 H 0.00 0.28 -0.13 -0.55 8.43 8.03 1a0hE1 GLY 324 HA2 -0.00 0.08 0.85 -0.51 4.01 4.43 1a0hE1 GLY 324 HA3 -0.01 0.05 0.03 -0.51 4.01 3.58 1a0hE1 GLN 325 H -0.02 0.20 0.22 -0.55 8.47 8.33 1a0hE1 GLN 325 HA -0.02 0.11 0.66 -0.75 4.36 4.37 1a0hE1 GLN 325 HB2 -0.01 -0.00 0.17 -0.04 2.15 2.27 1a0hE1 GLN 325 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1a0hE1 GLN 325 HG2 -0.02 0.08 0.16 -0.04 2.40 2.58 1a0hE1 GLN 325 HG3 -0.03 0.03 -0.08 -0.04 2.39 2.27 1a0hE1 GLN 325 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1a0hE1 GLN 325 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 1a0hE1 ASP 326 H -0.02 0.07 0.17 -0.55 8.40 8.07 1a0hE1 ASP 326 HA -0.05 0.23 0.72 -0.75 4.63 4.76 1a0hE1 ASP 326 HB2 0.01 -0.06 0.03 -0.04 2.71 2.64 1a0hE1 ASP 326 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 1a0hE1 ALA 327 H -0.08 0.80 0.21 -0.55 8.40 8.78 1a0hE1 ALA 327 HA -0.06 0.06 0.54 -0.75 4.34 4.13 1a0hE1 ALA 327 HB3 -0.13 -0.01 -0.16 -0.04 1.41 1.07 1a0hE1 GLU 328 H -0.05 0.10 0.09 -0.55 8.60 8.20 1a0hE1 GLU 328 HA 0.00 0.03 0.30 -0.75 4.29 3.88 1a0hE1 GLU 328 HB2 -0.06 -0.04 0.04 -0.04 2.09 1.99 1a0hE1 GLU 328 HB3 -0.05 0.15 -0.16 -0.04 1.99 1.89 1a0hE1 GLU 328 HG2 -0.02 0.02 0.00 -0.04 2.34 2.29 1a0hE1 GLU 328 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1a0hE1 VAL 329 H -0.06 0.10 0.12 -0.55 8.24 7.84 1a0hE1 VAL 329 HA -0.21 0.04 0.45 -0.75 4.13 3.66 1a0hE1 VAL 329 HB -0.08 -0.02 0.18 -0.04 2.12 2.17 1a0hE1 VAL 329 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 1a0hE1 VAL 329 HG23 -0.41 0.00 0.07 -0.04 0.95 0.57 1a0hE1 GLY 330 H -0.01 0.14 0.21 -0.55 8.43 8.23 1a0hE1 GLY 330 HA2 -0.07 0.05 0.25 -0.51 4.01 3.73 1a0hE1 GLY 330 HA3 -0.11 0.13 0.36 -0.51 4.01 3.88 1a0hE1 LEU 331 H -0.13 0.54 -0.09 -0.55 8.37 8.14 1a0hE1 LEU 331 HA -0.22 0.09 0.40 -0.75 4.35 3.87 1a0hE1 LEU 331 HB2 -0.14 0.02 0.05 -0.04 1.64 1.53 1a0hE1 LEU 331 HB3 -0.25 -0.02 -0.06 -0.04 1.64 1.28 1a0hE1 LEU 331 HG -0.15 0.02 0.01 -0.04 1.64 1.49 1a0hE1 LEU 331 HD13 -0.11 -0.05 -0.01 -0.04 0.93 0.72 1a0hE1 LEU 331 HD23 -0.35 0.01 -0.07 -0.04 0.89 0.43 1a0hE1 SER 332 H -0.36 0.04 -0.19 -0.55 8.46 7.40 1a0hE1 SER 332 HA -1.39 0.25 0.58 -0.75 4.49 3.18 1a0hE1 SER 332 HB2 -1.17 -0.08 0.07 -0.04 3.95 2.73 1a0hE1 SER 332 HB3 -0.84 0.12 -0.14 -0.04 3.93 3.03 1a0hE1 PRO 333 HA -0.09 0.21 0.32 -0.51 4.44 4.37 1a0hE1 PRO 333 HB2 0.14 -0.28 -0.10 -0.04 2.28 1.99 1a0hE1 PRO 333 HB3 -0.06 0.12 -0.03 -0.04 2.02 2.00 1a0hE1 PRO 333 HG2 0.38 0.16 -0.13 -0.04 2.03 2.40 1a0hE1 PRO 333 HG3 0.06 0.09 -0.05 -0.04 2.03 2.09 1a0hE1 PRO 333 HD2 -1.54 0.10 -0.02 -0.04 3.68 2.18 1a0hE1 PRO 333 HD3 -0.47 0.29 -0.17 -0.04 3.65 3.27 1a0hE1 TRP 334 H -0.69 0.04 -0.46 -0.55 7.97 6.32 1a0hE1 TRP 334 HA 0.04 0.20 0.94 -0.75 4.62 5.05 1a0hE1 TRP 334 HB2 0.04 -0.20 0.24 -0.04 3.23 3.27 1a0hE1 TRP 334 HB3 0.04 0.26 0.18 -0.04 3.23 3.67 1a0hE1 TRP 334 HD1 -0.02 -0.04 -0.14 -0.04 7.22 6.98 1a0hE1 TRP 334 HE1 -0.11 -0.03 -0.11 -0.04 10.20 9.92 1a0hE1 TRP 334 HE3 0.05 0.20 -0.30 -0.04 7.59 7.50 1a0hE1 TRP 334 HZ2 -0.56 -0.03 -0.07 -0.04 7.44 6.73 1a0hE1 TRP 334 HZ3 -0.06 0.03 -0.06 -0.04 7.13 7.00 1a0hE1 TRP 334 HH2 -0.80 -0.01 -0.00 -0.04 7.19 6.33 1a0hE1 GLN 335 H -0.21 0.43 0.09 -0.55 8.47 8.23 1a0hE1 GLN 335 HA 0.03 0.05 0.53 -0.75 4.36 4.22 1a0hE1 GLN 335 HB2 -0.28 0.11 0.21 -0.04 2.15 2.15 1a0hE1 GLN 335 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1a0hE1 GLN 335 HG2 -0.56 -0.04 -0.08 -0.04 2.40 1.69 1a0hE1 GLN 335 HG3 -0.03 -0.06 -0.33 -0.04 2.39 1.92 1a0hE1 GLN 335 HE21 0.00 -0.07 0.22 -0.04 6.97 7.09 1a0hE1 GLN 335 HE22 0.15 -0.01 -0.13 -0.04 7.69 7.65 1a0hE1 VAL 336 H 0.15 0.55 0.34 -0.55 8.24 8.73 1a0hE1 VAL 336 HA 0.17 0.21 1.01 -0.75 4.13 4.76 1a0hE1 VAL 336 HB 0.13 -0.14 -0.44 -0.04 2.12 1.63 1a0hE1 VAL 336 HG13 0.06 -0.01 -0.51 -0.04 0.97 0.47 1a0hE1 VAL 336 HG23 0.13 0.06 -0.38 -0.04 0.95 0.73 1a0hE1 MET 337 H 0.08 0.34 0.14 -0.55 8.47 8.48 1a0hE1 MET 337 HA 0.15 0.11 0.51 -0.75 4.52 4.54 1a0hE1 MET 337 HB2 -0.82 0.00 0.07 -0.04 2.15 1.37 1a0hE1 MET 337 HB3 -0.48 -0.08 0.14 -0.04 2.03 1.57 1a0hE1 MET 337 HG2 -0.90 -0.05 -0.17 -0.04 2.63 1.47 1a0hE1 MET 337 HG3 -0.44 0.06 -0.10 -0.04 2.56 2.03 1a0hE1 MET 337 HE3 -1.25 -0.01 -0.17 -0.04 2.10 0.64 1a0hE1 LEU 338 H 0.03 0.77 0.35 -0.55 8.37 8.97 1a0hE1 LEU 338 HA -0.06 0.13 0.87 -0.75 4.35 4.54 1a0hE1 LEU 338 HB2 0.04 0.00 -0.26 -0.04 1.64 1.38 1a0hE1 LEU 338 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 1a0hE1 LEU 338 HG 0.01 0.06 -0.19 -0.04 1.64 1.48 1a0hE1 LEU 338 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 1a0hE1 LEU 338 HD23 -0.03 -0.01 -0.33 -0.04 0.89 0.48 1a0hE1 PHE 339 H -0.03 0.45 0.14 -0.55 8.34 8.34 1a0hE1 PHE 339 HA -0.11 0.16 0.86 -0.75 4.62 4.79 1a0hE1 PHE 339 HB2 -0.09 0.46 0.17 -0.04 3.15 3.64 1a0hE1 PHE 339 HB3 -0.10 -0.16 -0.09 -0.04 3.06 2.67 1a0hE1 PHE 339 HD2 -0.11 -0.01 -0.22 -0.04 7.28 6.90 1a0hE1 PHE 339 HE2 -0.09 -0.02 -0.18 -0.04 7.38 7.05 1a0hE1 PHE 339 HZ -0.06 -0.05 -0.14 -0.04 7.32 7.04 1a0hE1 ARG 340 H -0.05 0.40 0.26 -0.55 8.46 8.51 1a0hE1 ARG 340 HA -0.02 0.08 1.03 -0.75 4.34 4.68 1a0hE1 ARG 340 HB2 -0.04 0.11 0.12 -0.04 1.90 2.04 1a0hE1 ARG 340 HB3 -0.26 -0.04 0.07 -0.04 1.80 1.53 1a0hE1 ARG 340 HG2 -0.11 -0.02 0.11 -0.04 1.67 1.60 1a0hE1 ARG 340 HG3 -0.05 0.02 -0.34 -0.04 1.67 1.26 1a0hE1 ARG 340 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1a0hE1 ARG 340 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 1a0hE1 LYS 341 H -0.00 0.41 0.28 -0.55 8.42 8.56 1a0hE1 LYS 341 HA -0.12 0.05 0.51 -0.75 4.32 4.01 1a0hE1 LYS 341 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.79 1a0hE1 LYS 341 HB3 0.03 -0.05 0.04 -0.04 1.79 1.76 1a0hE1 LYS 341 HG2 0.02 0.28 0.10 -0.04 1.46 1.82 1a0hE1 LYS 341 HG3 0.01 -0.00 -0.07 -0.04 1.46 1.35 1a0hE1 LYS 341 HD2 0.03 0.20 -0.09 -0.04 1.69 1.78 1a0hE1 LYS 341 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.53 1a0hE1 LYS 341 HE2 0.03 -0.03 -0.14 -0.04 2.99 2.81 1a0hE1 LYS 341 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.86 1a0hE1 SER 342 H -0.02 0.25 -0.20 -0.55 8.46 7.95 1a0hE1 SER 342 HA -0.06 -0.16 0.04 -0.75 4.49 3.55 1a0hE1 SER 342 HB2 -0.03 0.13 -0.01 -0.04 3.95 4.00 1a0hE1 SER 342 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.85 1a0hE1 PRO 343 HA -0.05 0.05 0.33 -0.51 4.44 4.25 1a0hE1 PRO 343 HB2 -0.05 0.09 -0.10 -0.04 2.28 2.18 1a0hE1 PRO 343 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 1a0hE1 PRO 343 HG2 -0.01 0.04 0.05 -0.04 2.03 2.06 1a0hE1 PRO 343 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 1a0hE1 PRO 343 HD2 0.02 0.09 0.28 -0.04 3.68 4.03 1a0hE1 PRO 343 HD3 0.02 0.12 0.11 -0.04 3.65 3.86 1a0hE1 GLN 344 H -0.12 0.06 0.04 -0.55 8.47 7.91 1a0hE1 GLN 344 HA -0.32 0.37 0.44 -0.75 4.36 4.09 1a0hE1 GLN 344 HB2 -0.20 0.05 0.11 -0.04 2.15 2.08 1a0hE1 GLN 344 HB3 -0.18 -0.08 0.14 -0.04 2.02 1.86 1a0hE1 GLN 344 HG2 -0.26 -0.08 -0.04 -0.04 2.40 1.99 1a0hE1 GLN 344 HG3 -0.41 -0.03 -0.24 -0.04 2.39 1.67 1a0hE1 GLN 344 HE21 -0.44 -0.03 -0.11 -0.04 6.97 6.35 1a0hE1 GLN 344 HE22 -0.22 -0.06 -0.03 -0.04 7.69 7.34 1a0hE1 GLU 345 H -0.38 0.45 0.25 -0.55 8.60 8.37 1a0hE1 GLU 345 HA -0.16 0.01 0.51 -0.75 4.29 3.90 1a0hE1 GLU 345 HB2 -0.07 0.01 -0.01 -0.04 2.09 1.99 1a0hE1 GLU 345 HB3 -0.09 0.07 -0.22 -0.04 1.99 1.70 1a0hE1 GLU 345 HG2 -0.07 0.20 -0.18 -0.04 2.34 2.24 1a0hE1 GLU 345 HG3 -0.07 -0.08 -0.13 -0.04 2.34 2.01 1a0hE1 LEU 346 H -0.03 0.14 0.12 -0.55 8.37 8.05 1a0hE1 LEU 346 HA 0.26 -0.03 0.40 -0.75 4.35 4.22 1a0hE1 LEU 346 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 1a0hE1 LEU 346 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 1a0hE1 LEU 346 HG 0.00 -0.07 -0.04 -0.04 1.64 1.48 1a0hE1 LEU 346 HD13 0.08 0.01 -0.09 -0.04 0.93 0.90 1a0hE1 LEU 346 HD23 0.13 -0.02 -0.24 -0.04 0.89 0.73 1a0hE1 LEU 347 H 0.11 0.28 0.40 -0.55 8.37 8.62 1a0hE1 LEU 347 HA 0.02 0.20 0.90 -0.75 4.35 4.72 1a0hE1 LEU 347 HB2 -0.01 0.25 0.28 -0.04 1.64 2.12 1a0hE1 LEU 347 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.44 1a0hE1 LEU 347 HG -0.21 -0.15 -0.01 -0.04 1.64 1.23 1a0hE1 LEU 347 HD13 -0.58 0.00 -0.09 -0.04 0.93 0.22 1a0hE1 LEU 347 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.67 1a0hE1 CYS 348 H 0.07 0.51 0.46 -0.55 8.50 8.99 1a0hE1 CYS 348 HA 0.11 0.15 0.57 -0.75 4.58 4.67 1a0hE1 CYS 348 HB2 0.03 -0.11 -0.02 -0.04 2.97 2.83 1a0hE1 CYS 348 HB3 0.05 0.20 0.28 -0.04 2.97 3.47 1a0hE1 GLY 349 H 0.12 0.43 0.14 -0.55 8.43 8.57 1a0hE1 GLY 349 HA2 0.27 0.26 0.96 -0.51 4.01 4.99 1a0hE1 GLY 349 HA3 0.17 -0.06 0.37 -0.51 4.01 3.97 1a0hE1 ALA 350 H 0.14 0.26 0.29 -0.55 8.40 8.54 1a0hE1 ALA 350 HA 0.12 0.28 0.35 -0.75 4.34 4.34 1a0hE1 ALA 350 HB3 0.11 0.07 -0.07 -0.04 1.41 1.47 1a0hE1 SER 351 H 0.14 0.56 0.32 -0.55 8.46 8.93 1a0hE1 SER 351 HA 0.22 0.36 1.02 -0.75 4.49 5.33 1a0hE1 SER 351 HB2 0.18 0.01 -0.13 -0.04 3.95 3.96 1a0hE1 SER 351 HB3 0.23 -0.01 -0.08 -0.04 3.93 4.04 1a0hE1 LEU 352 H 0.26 0.65 0.33 -0.55 8.37 9.07 1a0hE1 LEU 352 HA 0.13 0.08 0.64 -0.75 4.35 4.45 1a0hE1 LEU 352 HB2 0.21 0.13 0.24 -0.04 1.64 2.19 1a0hE1 LEU 352 HB3 0.16 -0.03 0.07 -0.04 1.64 1.80 1a0hE1 LEU 352 HG 0.11 -0.05 -0.10 -0.04 1.64 1.56 1a0hE1 LEU 352 HD13 0.09 0.03 -0.16 -0.04 0.93 0.85 1a0hE1 LEU 352 HD23 0.09 0.03 -0.11 -0.04 0.89 0.85 1a0hE1 ILE 353 H 0.12 0.30 0.33 -0.55 8.25 8.45 1a0hE1 ILE 353 HA -0.00 0.22 0.93 -0.75 4.18 4.58 1a0hE1 ILE 353 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1a0hE1 ILE 353 HG12 0.10 -0.06 -0.07 -0.04 1.49 1.43 1a0hE1 ILE 353 HG13 0.15 0.10 -0.08 -0.04 1.21 1.33 1a0hE1 ILE 353 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 1a0hE1 ILE 353 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 1a0hE1 SER 354 H 0.10 0.34 0.11 -0.55 8.46 8.46 1a0hE1 SER 354 HA 0.04 0.18 0.51 -0.75 4.49 4.46 1a0hE1 SER 354 HB2 0.13 -0.05 0.22 -0.04 3.95 4.21 1a0hE1 SER 354 HB3 0.13 0.18 -0.08 -0.04 3.93 4.12 1a0hE1 ASP 355 H 0.05 0.15 0.17 -0.55 8.40 8.22 1a0hE1 ASP 355 HA 0.02 0.26 0.75 -0.75 4.63 4.90 1a0hE1 ASP 355 HB2 -0.01 0.25 0.13 -0.04 2.71 3.05 1a0hE1 ASP 355 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.71 1a0hE1 ARG 356 H 0.06 -0.10 -0.06 -0.55 8.46 7.80 1a0hE1 ARG 356 HA -0.08 0.21 0.83 -0.75 4.34 4.54 1a0hE1 ARG 356 HB2 -0.31 0.10 0.05 -0.04 1.90 1.69 1a0hE1 ARG 356 HB3 -0.12 0.03 -0.08 -0.04 1.80 1.59 1a0hE1 ARG 356 HG2 -0.01 -0.14 0.04 -0.04 1.67 1.52 1a0hE1 ARG 356 HG3 -0.44 0.03 -0.11 -0.04 1.67 1.11 1a0hE1 ARG 356 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1a0hE1 ARG 356 HD3 -0.22 0.07 -0.03 -0.04 3.22 3.00 1a0hE1 TRP 357 H 0.24 -0.05 0.02 -0.55 7.97 7.63 1a0hE1 TRP 357 HA -0.02 0.22 1.03 -0.75 4.62 5.10 1a0hE1 TRP 357 HB2 -0.00 -0.10 0.00 -0.04 3.23 3.09 1a0hE1 TRP 357 HB3 0.00 0.09 -0.10 -0.04 3.23 3.18 1a0hE1 TRP 357 HD1 -0.01 -0.08 -0.05 -0.04 7.22 7.04 1a0hE1 TRP 357 HE1 -0.02 0.04 -0.05 -0.04 10.20 10.13 1a0hE1 TRP 357 HE3 -0.06 0.33 -0.15 -0.04 7.59 7.67 1a0hE1 TRP 357 HZ2 -0.01 0.10 0.01 -0.04 7.44 7.49 1a0hE1 TRP 357 HZ3 -0.32 0.06 -0.14 -0.04 7.13 6.69 1a0hE1 TRP 357 HH2 -0.09 0.04 -0.07 -0.04 7.19 7.03 1a0hE1 VAL 358 H 0.35 0.85 0.25 -0.55 8.24 9.14 1a0hE1 VAL 358 HA 0.16 0.14 1.09 -0.75 4.13 4.77 1a0hE1 VAL 358 HB 0.13 -0.10 -0.13 -0.04 2.12 1.97 1a0hE1 VAL 358 HG13 0.12 0.02 -0.39 -0.04 0.97 0.68 1a0hE1 VAL 358 HG23 0.09 -0.01 -0.44 -0.04 0.95 0.56 1a0hE1 LEU 359 H 0.13 0.58 0.34 -0.55 8.37 8.87 1a0hE1 LEU 359 HA 0.14 0.14 0.75 -0.75 4.35 4.62 1a0hE1 LEU 359 HB2 0.10 -0.03 0.12 -0.04 1.64 1.79 1a0hE1 LEU 359 HB3 0.12 -0.01 0.12 -0.04 1.64 1.83 1a0hE1 LEU 359 HG 0.14 0.07 0.03 -0.04 1.64 1.84 1a0hE1 LEU 359 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.97 1a0hE1 LEU 359 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1a0hE1 THR 360 H 0.13 0.35 0.17 -0.55 8.28 8.39 1a0hE1 THR 360 HA 0.10 0.27 0.91 -0.75 4.39 4.93 1a0hE1 THR 360 HB 0.09 0.00 -0.20 -0.04 4.32 4.18 1a0hE1 THR 360 HG23 0.07 -0.01 -0.27 -0.04 1.22 0.98 1a0hE1 ALA 361 H 0.04 0.23 0.21 -0.55 8.40 8.34 1a0hE1 ALA 361 HA 0.03 0.23 0.65 -0.75 4.34 4.50 1a0hE1 ALA 361 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1a0hE1 ALA 362 H -0.09 0.22 -0.35 -0.55 8.40 7.63 1a0hE1 ALA 362 HA -0.08 0.08 0.33 -0.75 4.34 3.92 1a0hE1 ALA 362 HB3 -0.52 0.03 -0.06 -0.04 1.41 0.82 1a0hE1 HIS 363 H -0.03 0.11 -0.15 -0.55 8.41 7.80 1a0hE1 HIS 363 HA 0.14 0.26 0.17 -0.75 4.63 4.45 1a0hE1 HIS 363 HB2 -0.09 0.06 0.08 -0.04 3.26 3.26 1a0hE1 HIS 363 HB3 0.08 -0.09 0.07 -0.04 3.20 3.22 1a0hE1 HIS 363 HD2 0.09 0.03 -0.05 -0.04 6.97 7.00 1a0hE1 HIS 363 HE1 0.10 0.16 0.14 -0.04 7.75 8.11 1a0hE1 CYS 364 H -0.08 0.18 -0.99 -0.55 8.50 7.06 1a0hE1 CYS 364 HA 0.05 0.18 0.62 -0.75 4.58 4.67 1a0hE1 CYS 364 HB2 -0.03 0.08 0.01 -0.04 2.97 2.98 1a0hE1 CYS 364 HB3 -0.01 -0.01 -0.10 -0.04 2.97 2.81 1a0hE1 LEU 365 H 0.08 0.28 0.13 -0.55 8.37 8.31 1a0hE1 LEU 365 HA 0.32 0.13 0.65 -0.75 4.35 4.70 1a0hE1 LEU 365 HB2 0.12 -0.01 0.07 -0.04 1.64 1.79 1a0hE1 LEU 365 HB3 0.17 0.11 0.02 -0.04 1.64 1.90 1a0hE1 LEU 365 HG 0.07 -0.01 0.00 -0.04 1.64 1.66 1a0hE1 LEU 365 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 1a0hE1 LEU 365 HD23 0.07 0.02 -0.18 -0.04 0.89 0.77 1a0hE1 LEU 366 H 0.14 0.33 0.08 -0.55 8.37 8.38 1a0hE1 LEU 366 HA 0.10 0.55 1.10 -0.75 4.35 5.35 1a0hE1 LEU 366 HB2 0.08 -0.01 -0.15 -0.04 1.64 1.51 1a0hE1 LEU 366 HB3 0.17 -0.09 0.05 -0.04 1.64 1.73 1a0hE1 LEU 366 HG -0.34 -0.05 -0.30 -0.04 1.64 0.90 1a0hE1 LEU 366 HD13 -0.16 0.08 0.05 -0.04 0.93 0.86 1a0hE1 LEU 366 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.75 1a0hE1 TYR 367 H 0.07 0.56 0.09 -0.55 8.29 8.46 1a0hE1 TYR 367 HA -0.14 0.09 0.57 -0.75 4.56 4.33 1a0hE1 TYR 367 HB2 0.17 0.10 -0.33 -0.04 3.06 2.96 1a0hE1 TYR 367 HB3 0.21 -0.04 0.06 -0.04 2.98 3.17 1a0hE1 TYR 367 HD2 -0.26 -0.01 0.05 -0.04 7.15 6.88 1a0hE1 TYR 367 HE2 -0.85 0.04 -0.01 -0.04 6.85 6.00 1a0hE1 PRO 368 HA -0.22 0.02 0.32 -0.51 4.44 4.06 1a0hE1 PRO 368 HB2 -0.47 0.08 0.07 -0.04 2.28 1.92 1a0hE1 PRO 368 HB3 -0.33 0.04 0.03 -0.04 2.02 1.72 1a0hE1 PRO 368 HG2 -2.43 0.04 0.02 -0.04 2.03 -0.38 1a0hE1 PRO 368 HG3 -0.77 0.06 0.03 -0.04 2.03 1.31 1a0hE1 PRO 368 HD2 -1.52 0.15 0.06 -0.04 3.68 2.32 1a0hE1 PRO 368 HD3 -1.02 0.14 -0.05 -0.04 3.65 2.69 1a0hE1 PRO 369 HA -0.01 0.05 0.31 -0.51 4.44 4.27 1a0hE1 PRO 369 HB2 -0.23 0.05 -0.02 -0.04 2.28 2.04 1a0hE1 PRO 369 HB3 -0.11 0.02 0.10 -0.04 2.02 1.98 1a0hE1 PRO 369 HG2 -1.74 0.05 -0.13 -0.04 2.03 0.17 1a0hE1 PRO 369 HG3 -0.75 0.14 -0.00 -0.04 2.03 1.38 1a0hE1 PRO 369 HD2 -0.61 -0.01 -0.20 -0.04 3.68 2.82 1a0hE1 PRO 369 HD3 0.20 0.11 0.05 -0.04 3.65 3.97 1a0hE1 TRP 370 H 0.07 0.32 -0.62 -0.55 7.97 7.19 1a0hE1 TRP 370 HA 0.05 0.14 0.82 -0.75 4.62 4.89 1a0hE1 TRP 370 HB2 0.28 0.13 0.08 -0.04 3.23 3.68 1a0hE1 TRP 370 HB3 0.16 -0.02 -0.08 -0.04 3.23 3.25 1a0hE1 TRP 370 HD1 0.12 0.10 -0.09 -0.04 7.22 7.32 1a0hE1 TRP 370 HE1 0.15 -0.02 -0.03 -0.04 10.20 10.27 1a0hE1 TRP 370 HE3 0.28 0.03 -0.04 -0.04 7.59 7.81 1a0hE1 TRP 370 HZ2 0.09 -0.02 -0.01 -0.04 7.44 7.46 1a0hE1 TRP 370 HZ3 0.10 0.06 -0.01 -0.04 7.13 7.24 1a0hE1 TRP 370 HH2 0.04 -0.02 -0.00 -0.04 7.19 7.16 1a0hE1 ASP 371 H 0.10 0.24 0.14 -0.55 8.40 8.34 1a0hE1 ASP 371 HA -0.01 0.02 0.24 -0.75 4.63 4.13 1a0hE1 ASP 371 HB2 0.05 0.40 0.23 -0.04 2.71 3.34 1a0hE1 ASP 371 HB3 -0.02 -0.06 0.29 -0.04 2.70 2.87 1a0hE1 LYS 372 H 0.13 0.23 -0.10 -0.55 8.42 8.12 1a0hE1 LYS 372 HA -0.13 0.13 0.42 -0.75 4.32 3.99 1a0hE1 LYS 372 HB2 0.36 0.04 0.08 -0.04 1.87 2.30 1a0hE1 LYS 372 HB3 0.27 -0.00 -0.21 -0.04 1.79 1.81 1a0hE1 LYS 372 HG2 0.42 0.05 -0.13 -0.04 1.46 1.76 1a0hE1 LYS 372 HG3 0.50 -0.01 -0.15 -0.04 1.46 1.76 1a0hE1 LYS 372 HD2 0.75 -0.04 -0.12 -0.04 1.69 2.23 1a0hE1 LYS 372 HD3 0.45 -0.09 -0.48 -0.04 1.68 1.52 1a0hE1 LYS 372 HE2 0.38 0.10 0.02 -0.04 2.99 3.45 1a0hE1 LYS 372 HE3 0.49 0.04 -0.07 -0.04 2.99 3.41 1a0hE1 ASN 373 H -0.41 0.24 0.12 -0.55 8.53 7.94 1a0hE1 ASN 373 HA -0.03 0.22 0.75 -0.75 4.76 4.94 1a0hE1 ASN 373 HB2 -0.11 -0.05 -0.33 -0.04 2.88 2.35 1a0hE1 ASN 373 HB3 -0.11 0.00 0.10 -0.04 2.79 2.74 1a0hE1 ASN 373 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 1a0hE1 ASN 373 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 1a0hE1 PHE 374 H 0.17 0.42 0.08 -0.55 8.34 8.46 1a0hE1 PHE 374 HA 0.04 0.04 0.52 -0.75 4.62 4.47 1a0hE1 PHE 374 HB2 0.06 -0.02 0.10 -0.04 3.15 3.24 1a0hE1 PHE 374 HB3 0.05 0.00 -0.03 -0.04 3.06 3.03 1a0hE1 PHE 374 HD2 0.06 0.06 0.05 -0.04 7.28 7.41 1a0hE1 PHE 374 HE2 0.07 0.05 -0.03 -0.04 7.38 7.42 1a0hE1 PHE 374 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 1a0hE1 THR 375 H 0.13 0.10 0.15 -0.55 8.28 8.12 1a0hE1 THR 375 HA 0.11 0.23 0.67 -0.75 4.39 4.64 1a0hE1 THR 375 HB 0.07 -0.19 0.02 -0.04 4.32 4.18 1a0hE1 THR 375 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 1a0hE1 VAL 376 H 0.07 0.23 0.09 -0.55 8.24 8.08 1a0hE1 VAL 376 HA 0.06 0.06 0.22 -0.75 4.13 3.71 1a0hE1 VAL 376 HB 0.05 -0.01 0.11 -0.04 2.12 2.22 1a0hE1 VAL 376 HG13 0.02 0.01 -0.26 -0.04 0.97 0.69 1a0hE1 VAL 376 HG23 0.03 0.06 -0.28 -0.04 0.95 0.72 1a0hE1 ASP 377 H 0.05 0.07 -0.17 -0.55 8.40 7.80 1a0hE1 ASP 377 HA 0.04 0.08 0.18 -0.75 4.63 4.17 1a0hE1 ASP 377 HB2 0.04 0.02 -0.00 -0.04 2.71 2.72 1a0hE1 ASP 377 HB3 0.03 0.03 0.11 -0.04 2.70 2.83 1a0hE1 ASP 378 H 0.09 0.54 -0.82 -0.55 8.40 7.65 1a0hE1 ASP 378 HA 0.09 0.14 0.85 -0.75 4.63 4.96 1a0hE1 ASP 378 HB2 0.20 0.30 0.12 -0.04 2.71 3.29 1a0hE1 ASP 378 HB3 0.32 -0.01 -0.02 -0.04 2.70 2.95 1a0hE1 LEU 379 H 0.06 0.36 0.12 -0.55 8.37 8.38 1a0hE1 LEU 379 HA 0.03 0.05 1.26 -0.75 4.35 4.94 1a0hE1 LEU 379 HB2 -0.01 0.12 -0.22 -0.04 1.64 1.49 1a0hE1 LEU 379 HB3 -0.11 -0.01 -0.24 -0.04 1.64 1.24 1a0hE1 LEU 379 HG -0.08 0.00 -0.20 -0.04 1.64 1.32 1a0hE1 LEU 379 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1a0hE1 LEU 379 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.59 1a0hE1 LEU 380 H 0.11 0.33 0.28 -0.55 8.37 8.54 1a0hE1 LEU 380 HA 0.03 0.11 0.95 -0.75 4.35 4.70 1a0hE1 LEU 380 HB2 0.05 0.23 0.19 -0.04 1.64 2.07 1a0hE1 LEU 380 HB3 0.06 -0.06 0.01 -0.04 1.64 1.60 1a0hE1 LEU 380 HG 0.20 -0.02 -0.17 -0.04 1.64 1.61 1a0hE1 LEU 380 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1a0hE1 LEU 380 HD23 0.26 0.04 -0.10 -0.04 0.89 1.05 1a0hE1 VAL 381 H -0.01 0.48 0.24 -0.55 8.24 8.41 1a0hE1 VAL 381 HA -0.11 0.26 1.04 -0.75 4.13 4.57 1a0hE1 VAL 381 HB -0.01 -0.02 -0.05 -0.04 2.12 2.00 1a0hE1 VAL 381 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.66 1a0hE1 VAL 381 HG23 0.00 0.01 -0.30 -0.04 0.95 0.63 1a0hE1 ARG 382 H -0.17 0.63 0.14 -0.55 8.46 8.51 1a0hE1 ARG 382 HA -0.11 0.18 0.72 -0.75 4.34 4.38 1a0hE1 ARG 382 HB2 -0.42 -0.00 0.11 -0.04 1.90 1.54 1a0hE1 ARG 382 HB3 -0.25 -0.07 -0.05 -0.04 1.80 1.39 1a0hE1 ARG 382 HG2 -0.19 -0.01 -0.14 -0.04 1.67 1.28 1a0hE1 ARG 382 HG3 -0.51 -0.00 -0.59 -0.04 1.67 0.53 1a0hE1 ARG 382 HD2 -1.44 0.02 -0.18 -0.04 3.22 1.58 1a0hE1 ARG 382 HD3 -0.46 -0.04 -0.11 -0.04 3.22 2.57 1a0hE1 ILE 383 H -0.03 0.39 0.00 -0.55 8.25 8.06 1a0hE1 ILE 383 HA 0.04 0.14 0.51 -0.75 4.18 4.12 1a0hE1 ILE 383 HB 0.02 0.05 0.02 -0.04 1.89 1.94 1a0hE1 ILE 383 HG12 0.04 -0.03 -0.17 -0.04 1.49 1.29 1a0hE1 ILE 383 HG13 0.00 -0.00 -0.04 -0.04 1.21 1.13 1a0hE1 ILE 383 HG23 0.07 0.03 -0.05 -0.04 0.93 0.94 1a0hE1 ILE 383 HD13 0.03 0.00 -0.11 -0.04 0.88 0.77 1a0hE1 GLY 384 H 0.07 0.29 0.17 -0.55 8.43 8.42 1a0hE1 GLY 384 HA2 0.08 0.25 0.30 -0.51 4.01 4.13 1a0hE1 GLY 384 HA3 0.04 0.13 0.16 -0.51 4.01 3.84 1a0hE1 LYS 385 H 0.05 0.14 -0.18 -0.55 8.42 7.88 1a0hE1 LYS 385 HA -0.01 0.10 0.46 -0.75 4.32 4.12 1a0hE1 LYS 385 HB2 -0.11 0.07 -0.03 -0.04 1.87 1.75 1a0hE1 LYS 385 HB3 -0.08 -0.04 -0.04 -0.04 1.79 1.59 1a0hE1 LYS 385 HG2 -0.14 -0.06 -0.00 -0.04 1.46 1.22 1a0hE1 LYS 385 HG3 -0.16 -0.00 -0.14 -0.04 1.46 1.12 1a0hE1 LYS 385 HD2 -0.20 -0.07 -0.06 -0.04 1.69 1.31 1a0hE1 LYS 385 HD3 -0.34 0.05 -0.10 -0.04 1.68 1.25 1a0hE1 LYS 385 HE2 -0.14 -0.10 0.09 -0.04 2.99 2.79 1a0hE1 LYS 385 HE3 -0.16 0.06 -0.06 -0.04 2.99 2.78 1a0hE1 HIS 386 H 0.10 0.10 0.05 -0.55 8.41 8.11 1a0hE1 HIS 386 HA 0.18 0.18 0.77 -0.75 4.63 5.00 1a0hE1 HIS 386 HB2 0.01 0.09 -0.09 -0.04 3.26 3.24 1a0hE1 HIS 386 HB3 0.00 -0.11 0.18 -0.04 3.20 3.23 1a0hE1 HIS 386 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 1a0hE1 HIS 386 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 1a0hE1 SER 387 H 0.12 0.11 0.18 -0.55 8.46 8.32 1a0hE1 SER 387 HA -0.02 0.02 0.88 -0.75 4.49 4.62 1a0hE1 SER 387 HB2 0.00 0.27 0.17 -0.04 3.95 4.36 1a0hE1 SER 387 HB3 0.06 -0.09 0.14 -0.04 3.93 4.00 1a0hE1 ARG 388 H 0.07 0.27 0.12 -0.55 8.46 8.36 1a0hE1 ARG 388 HA -0.77 -0.03 0.25 -0.75 4.34 3.03 1a0hE1 ARG 388 HB2 -0.31 -0.06 0.11 -0.04 1.90 1.59 1a0hE1 ARG 388 HB3 0.10 -0.03 -0.02 -0.04 1.80 1.81 1a0hE1 ARG 388 HG2 0.05 0.18 -0.09 -0.04 1.67 1.77 1a0hE1 ARG 388 HG3 -0.04 -0.10 -0.22 -0.04 1.67 1.26 1a0hE1 ARG 388 HD2 0.16 0.05 -0.04 -0.04 3.22 3.35 1a0hE1 ARG 388 HD3 0.04 0.13 -0.10 -0.04 3.22 3.24 1a0hE1 THR 389 H -0.09 0.29 -1.09 -0.55 8.28 6.84 1a0hE1 THR 389 HA -0.04 -0.05 0.30 -0.75 4.39 3.84 1a0hE1 THR 389 HB -0.02 -0.04 -0.11 -0.04 4.32 4.10 1a0hE1 THR 389 HG23 -0.02 -0.01 0.07 -0.04 1.22 1.21 1a0hE1 ARG 390 H 0.01 0.07 -0.05 -0.55 8.46 7.93 1a0hE1 ARG 390 HA 0.02 -0.01 0.33 -0.75 4.34 3.94 1a0hE1 ARG 390 HB2 0.00 0.05 0.27 -0.04 1.90 2.19 1a0hE1 ARG 390 HB3 -0.01 0.08 0.21 -0.04 1.80 2.04 1a0hE1 ARG 390 HG2 0.00 0.05 -0.67 -0.04 1.67 1.01 1a0hE1 ARG 390 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.62 1a0hE1 ARG 390 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.07 1a0hE1 ARG 390 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1a0hE1 TYR 391 H 0.13 0.15 0.10 -0.55 8.29 8.12 1a0hE1 TYR 391 HA -0.03 0.06 0.43 -0.75 4.56 4.27 1a0hE1 TYR 391 HB2 -0.01 0.03 0.13 -0.04 3.06 3.16 1a0hE1 TYR 391 HB3 -0.02 -0.01 0.19 -0.04 2.98 3.10 1a0hE1 TYR 391 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.01 1a0hE1 TYR 391 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.76 1a0hE1 GLU 392 H -0.33 0.21 0.22 -0.55 8.60 8.15 1a0hE1 GLU 392 HA -0.15 0.13 0.72 -0.75 4.29 4.24 1a0hE1 GLU 392 HB2 -0.24 -0.04 0.26 -0.04 2.09 2.04 1a0hE1 GLU 392 HB3 -0.18 -0.03 0.20 -0.04 1.99 1.94 1a0hE1 GLU 392 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.25 1a0hE1 GLU 392 HG3 -0.11 0.22 0.14 -0.04 2.34 2.55 1a0hE1 ARG 393 H -0.10 0.60 -0.11 -0.55 8.46 8.29 1a0hE1 ARG 393 HA -0.06 0.04 0.17 -0.75 4.34 3.74 1a0hE1 ARG 393 HB2 0.16 0.05 0.09 -0.04 1.90 2.16 1a0hE1 ARG 393 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1a0hE1 ARG 393 HG2 0.05 -0.01 -0.03 -0.04 1.67 1.64 1a0hE1 ARG 393 HG3 0.06 0.05 -0.06 -0.04 1.67 1.67 1a0hE1 ARG 393 HD2 0.18 0.02 0.03 -0.04 3.22 3.41 1a0hE1 ARG 393 HD3 0.26 -0.03 0.02 -0.04 3.22 3.44 1a0hE1 LYS 394 H -0.14 -0.06 -0.43 -0.55 8.42 7.25 1a0hE1 LYS 394 HA -0.06 0.27 1.04 -0.75 4.32 4.82 1a0hE1 LYS 394 HB2 -0.05 0.01 0.01 -0.04 1.87 1.79 1a0hE1 LYS 394 HB3 -0.10 -0.08 0.05 -0.04 1.79 1.62 1a0hE1 LYS 394 HG2 -0.09 -0.04 -0.02 -0.04 1.46 1.27 1a0hE1 LYS 394 HG3 -0.16 0.04 -0.25 -0.04 1.46 1.05 1a0hE1 LYS 394 HD2 -0.04 0.07 0.15 -0.04 1.69 1.83 1a0hE1 LYS 394 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 1a0hE1 LYS 394 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1a0hE1 LYS 394 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1a0hE1 VAL 395 H -0.21 0.09 0.04 -0.55 8.24 7.62 1a0hE1 VAL 395 HA -0.14 0.29 1.10 -0.75 4.13 4.62 1a0hE1 VAL 395 HB -0.34 -0.13 0.07 -0.04 2.12 1.68 1a0hE1 VAL 395 HG13 -0.31 -0.00 -0.06 -0.04 0.97 0.56 1a0hE1 VAL 395 HG23 -0.73 -0.03 -0.16 -0.04 0.95 -0.01 1a0hE1 GLU 396 H -0.24 0.18 0.15 -0.55 8.60 8.15 1a0hE1 GLU 396 HA -0.09 0.23 0.17 -0.75 4.29 3.84 1a0hE1 GLU 396 HB2 -0.16 -0.07 0.03 -0.04 2.09 1.84 1a0hE1 GLU 396 HB3 -0.20 -0.09 0.02 -0.04 1.99 1.69 1a0hE1 GLU 396 HG2 -0.62 0.07 -0.07 -0.04 2.34 1.68 1a0hE1 GLU 396 HG3 -0.36 0.03 -0.18 -0.04 2.34 1.78 1a0hE1 LYS 397 H -0.08 0.04 0.01 -0.55 8.42 7.83 1a0hE1 LYS 397 HA -0.01 0.02 0.27 -0.75 4.32 3.85 1a0hE1 LYS 397 HB2 -0.01 0.13 -0.29 -0.04 1.87 1.66 1a0hE1 LYS 397 HB3 -0.00 -0.14 0.14 -0.04 1.79 1.75 1a0hE1 LYS 397 HG2 0.01 -0.12 0.02 -0.04 1.46 1.32 1a0hE1 LYS 397 HG3 0.00 0.02 0.17 -0.04 1.46 1.61 1a0hE1 LYS 397 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1a0hE1 LYS 397 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 1a0hE1 LYS 397 HE2 0.01 -0.09 0.03 -0.04 2.99 2.90 1a0hE1 LYS 397 HE3 0.01 -0.12 0.06 -0.04 2.99 2.90 1a0hE1 ILE 398 H 0.04 0.10 0.05 -0.55 8.25 7.89 1a0hE1 ILE 398 HA -0.03 0.33 0.61 -0.75 4.18 4.33 1a0hE1 ILE 398 HB 0.07 -0.02 0.17 -0.04 1.89 2.07 1a0hE1 ILE 398 HG12 0.05 -0.00 -0.01 -0.04 1.49 1.49 1a0hE1 ILE 398 HG13 0.15 -0.08 0.08 -0.04 1.21 1.31 1a0hE1 ILE 398 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 1a0hE1 ILE 398 HD13 0.25 -0.00 -0.02 -0.04 0.88 1.07 1a0hE1 SER 399 H -0.02 0.35 0.39 -0.55 8.46 8.64 1a0hE1 SER 399 HA 0.00 0.25 1.10 -0.75 4.49 5.08 1a0hE1 SER 399 HB2 -0.01 -0.13 0.22 -0.04 3.95 3.98 1a0hE1 SER 399 HB3 -0.01 0.07 -0.06 -0.04 3.93 3.90 1a0hE1 MET 400 H -0.01 0.12 0.22 -0.55 8.47 8.25 1a0hE1 MET 400 HA 0.01 0.19 0.89 -0.75 4.52 4.85 1a0hE1 MET 400 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.12 1a0hE1 MET 400 HB3 -0.00 0.05 0.09 -0.04 2.03 2.13 1a0hE1 MET 400 HG2 0.01 0.03 -0.15 -0.04 2.63 2.48 1a0hE1 MET 400 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.55 1a0hE1 MET 400 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 1a0hE1 LEU 401 H 0.00 0.20 0.17 -0.55 8.37 8.20 1a0hE1 LEU 401 HA -0.03 0.15 0.72 -0.75 4.35 4.43 1a0hE1 LEU 401 HB2 0.02 0.23 0.18 -0.04 1.64 2.03 1a0hE1 LEU 401 HB3 0.01 -0.11 0.04 -0.04 1.64 1.53 1a0hE1 LEU 401 HG 0.01 0.07 -0.07 -0.04 1.64 1.61 1a0hE1 LEU 401 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 1a0hE1 LEU 401 HD23 -0.00 -0.05 -0.11 -0.04 0.89 0.69 1a0hE1 ASP 402 H -0.06 -0.01 0.26 -0.55 8.40 8.04 1a0hE1 ASP 402 HA -0.05 0.15 0.82 -0.75 4.63 4.79 1a0hE1 ASP 402 HB2 -0.13 -0.03 -0.54 -0.04 2.71 1.97 1a0hE1 ASP 402 HB3 -0.21 -0.02 -0.07 -0.04 2.70 2.37 1a0hE1 LYS 403 H -0.12 -0.04 0.30 -0.55 8.42 8.01 1a0hE1 LYS 403 HA -0.10 0.36 1.01 -0.75 4.32 4.83 1a0hE1 LYS 403 HB2 -0.26 -0.18 0.26 -0.04 1.87 1.65 1a0hE1 LYS 403 HB3 -0.72 0.08 -0.04 -0.04 1.79 1.07 1a0hE1 LYS 403 HG2 -0.41 0.03 -0.04 -0.04 1.46 0.99 1a0hE1 LYS 403 HG3 -1.63 0.05 -0.08 -0.04 1.46 -0.24 1a0hE1 LYS 403 HD2 -0.21 -0.21 -0.47 -0.04 1.69 0.75 1a0hE1 LYS 403 HD3 -0.21 0.05 -0.10 -0.04 1.68 1.38 1a0hE1 LYS 403 HE2 0.03 0.00 -0.08 -0.04 2.99 2.91 1a0hE1 LYS 403 HE3 0.26 0.00 -0.05 -0.04 2.99 3.17 1a0hE1 ILE 404 H -0.02 -0.08 0.10 -0.55 8.25 7.70 1a0hE1 ILE 404 HA 0.13 -0.09 0.25 -0.75 4.18 3.72 1a0hE1 ILE 404 HB 0.14 0.29 0.27 -0.04 1.89 2.54 1a0hE1 ILE 404 HG12 0.09 -0.01 -0.08 -0.04 1.49 1.46 1a0hE1 ILE 404 HG13 0.06 -0.15 -0.33 -0.04 1.21 0.75 1a0hE1 ILE 404 HG23 0.15 0.01 -0.06 -0.04 0.93 0.99 1a0hE1 ILE 404 HD13 0.10 0.03 -0.21 -0.04 0.88 0.77 1a0hE1 TYR 405 H 0.29 0.00 -0.11 -0.55 8.29 7.92 1a0hE1 TYR 405 HA 0.19 0.23 0.74 -0.75 4.56 4.96 1a0hE1 TYR 405 HB2 0.17 -0.00 0.17 -0.04 3.06 3.35 1a0hE1 TYR 405 HB3 0.17 0.05 0.04 -0.04 2.98 3.20 1a0hE1 TYR 405 HD2 0.05 0.22 -0.11 -0.04 7.15 7.26 1a0hE1 TYR 405 HE2 0.15 0.08 -0.05 -0.04 6.85 6.99 1a0hE1 ILE 406 H 0.29 0.20 -0.00 -0.55 8.25 8.18 1a0hE1 ILE 406 HA 0.20 0.11 0.82 -0.75 4.18 4.55 1a0hE1 ILE 406 HB 0.22 0.07 -0.06 -0.04 1.89 2.08 1a0hE1 ILE 406 HG12 0.20 0.02 -0.08 -0.04 1.49 1.59 1a0hE1 ILE 406 HG13 0.16 0.06 -0.05 -0.04 1.21 1.34 1a0hE1 ILE 406 HG23 0.13 -0.03 0.09 -0.04 0.93 1.08 1a0hE1 ILE 406 HD13 0.13 -0.02 -0.19 -0.04 0.88 0.77 1a0hE1 HIS 407 H 0.09 0.12 0.20 -0.55 8.41 8.28 1a0hE1 HIS 407 HA -0.19 0.19 0.67 -0.75 4.63 4.55 1a0hE1 HIS 407 HB2 -0.57 0.16 0.20 -0.04 3.26 3.01 1a0hE1 HIS 407 HB3 -0.10 -0.08 0.09 -0.04 3.20 3.06 1a0hE1 HIS 407 HD2 -2.03 0.05 0.02 -0.04 6.97 4.96 1a0hE1 HIS 407 HE1 -0.15 0.02 -0.00 -0.04 7.75 7.57 1a0hE1 PRO 408 HA 0.11 0.12 0.41 -0.51 4.44 4.57 1a0hE1 PRO 408 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 1a0hE1 PRO 408 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1a0hE1 PRO 408 HG2 -0.24 -0.05 0.10 -0.04 2.03 1.81 1a0hE1 PRO 408 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 1a0hE1 PRO 408 HD2 -0.85 0.04 0.23 -0.04 3.68 3.07 1a0hE1 PRO 408 HD3 0.10 0.22 0.17 -0.04 3.65 4.10 1a0hE1 ARG 409 H 0.41 0.07 -0.30 -0.55 8.46 8.09 1a0hE1 ARG 409 HA 0.09 0.27 0.73 -0.75 4.34 4.67 1a0hE1 ARG 409 HB2 0.19 -0.02 0.05 -0.04 1.90 2.08 1a0hE1 ARG 409 HB3 0.04 -0.03 0.13 -0.04 1.80 1.90 1a0hE1 ARG 409 HG2 0.04 0.09 -0.14 -0.04 1.67 1.62 1a0hE1 ARG 409 HG3 0.06 -0.03 -0.15 -0.04 1.67 1.51 1a0hE1 ARG 409 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1a0hE1 ARG 409 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1a0hE1 TYR 410 H 0.30 0.49 -0.43 -0.55 8.29 8.10 1a0hE1 TYR 410 HA -0.01 0.22 0.47 -0.75 4.56 4.49 1a0hE1 TYR 410 HB2 0.09 -0.03 0.18 -0.04 3.06 3.26 1a0hE1 TYR 410 HB3 0.20 0.19 0.18 -0.04 2.98 3.51 1a0hE1 TYR 410 HD2 0.15 0.18 -0.12 -0.04 7.15 7.32 1a0hE1 TYR 410 HE2 0.12 0.11 -0.08 -0.04 6.85 6.96 1a0hE1 ASN 411 H -0.02 0.36 0.20 -0.55 8.53 8.51 1a0hE1 ASN 411 HA -0.34 0.14 0.30 -0.75 4.76 4.10 1a0hE1 ASN 411 HB2 -0.11 0.15 0.21 -0.04 2.88 3.09 1a0hE1 ASN 411 HB3 -0.17 -0.36 0.23 -0.04 2.79 2.46 1a0hE1 ASN 411 HD21 -0.13 0.05 0.02 -0.04 7.03 6.94 1a0hE1 ASN 411 HD22 -0.11 0.01 0.05 -0.04 7.74 7.66 1a0hE1 TRP 412 H -0.72 0.67 -0.20 -0.55 7.97 7.17 1a0hE1 TRP 412 HA -0.24 -0.05 0.22 -0.75 4.62 3.80 1a0hE1 TRP 412 HB2 -0.07 0.02 0.08 -0.04 3.23 3.22 1a0hE1 TRP 412 HB3 -1.07 0.04 0.07 -0.04 3.23 2.23 1a0hE1 TRP 412 HD1 -0.61 0.24 0.13 -0.04 7.22 6.94 1a0hE1 TRP 412 HE1 -0.08 0.03 0.00 -0.04 10.20 10.11 1a0hE1 TRP 412 HE3 -0.35 0.01 -0.29 -0.04 7.59 6.92 1a0hE1 TRP 412 HZ2 -0.06 0.02 -0.02 -0.04 7.44 7.33 1a0hE1 TRP 412 HZ3 -0.20 0.01 -0.03 -0.04 7.13 6.86 1a0hE1 TRP 412 HH2 -0.09 0.01 -0.03 -0.04 7.19 7.04 1a0hE1 LYS 413 H -1.04 0.03 -0.51 -0.55 8.42 6.35 1a0hE1 LYS 413 HA -0.48 0.13 0.60 -0.75 4.32 3.82 1a0hE1 LYS 413 HB2 -0.62 -0.04 -0.03 -0.04 1.87 1.14 1a0hE1 LYS 413 HB3 -0.50 0.03 0.05 -0.04 1.79 1.32 1a0hE1 LYS 413 HG2 -1.57 0.03 -0.00 -0.04 1.46 -0.13 1a0hE1 LYS 413 HG3 -2.21 -0.04 -0.02 -0.04 1.46 -0.85 1a0hE1 LYS 413 HD2 -0.52 -0.02 -0.03 -0.04 1.69 1.09 1a0hE1 LYS 413 HD3 -0.47 0.01 -0.01 -0.04 1.68 1.18 1a0hE1 LYS 413 HE2 -0.56 0.01 -0.02 -0.04 2.99 2.38 1a0hE1 LYS 413 HE3 -0.65 0.00 -0.03 -0.04 2.99 2.27 1a0hE1 GLU 414 H -0.30 0.39 -0.01 -0.55 8.60 8.14 1a0hE1 GLU 414 HA -0.19 0.30 1.01 -0.75 4.29 4.65 1a0hE1 GLU 414 HB2 -0.18 0.02 0.06 -0.04 2.09 1.95 1a0hE1 GLU 414 HB3 -0.21 0.03 -0.11 -0.04 1.99 1.67 1a0hE1 GLU 414 HG2 -0.23 -0.01 0.11 -0.04 2.34 2.16 1a0hE1 GLU 414 HG3 -0.20 -0.24 0.19 -0.04 2.34 2.05 1a0hE1 ASN 415 H -0.23 0.05 0.16 -0.55 8.53 7.96 1a0hE1 ASN 415 HA -0.43 0.32 0.94 -0.75 4.76 4.83 1a0hE1 ASN 415 HB2 -0.50 0.15 0.10 -0.04 2.88 2.59 1a0hE1 ASN 415 HB3 -0.30 -0.02 -0.13 -0.04 2.79 2.29 1a0hE1 ASN 415 HD21 -0.11 -0.15 -0.10 -0.04 7.03 6.63 1a0hE1 ASN 415 HD22 -0.17 0.72 -0.00 -0.04 7.74 8.24 1a0hE1 LEU 416 H -0.16 0.24 -0.19 -0.55 8.37 7.71 1a0hE1 LEU 416 HA 0.10 0.01 0.02 -0.75 4.35 3.72 1a0hE1 LEU 416 HB2 -0.22 0.14 0.02 -0.04 1.64 1.54 1a0hE1 LEU 416 HB3 0.14 -0.09 0.12 -0.04 1.64 1.77 1a0hE1 LEU 416 HG -0.31 0.04 -0.27 -0.04 1.64 1.06 1a0hE1 LEU 416 HD13 -0.22 -0.02 -0.09 -0.04 0.93 0.55 1a0hE1 LEU 416 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1a0hE1 ASP 417 H -0.09 -0.03 -0.28 -0.55 8.40 7.46 1a0hE1 ASP 417 HA 0.02 0.10 0.40 -0.75 4.63 4.39 1a0hE1 ASP 417 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 1a0hE1 ASP 417 HB3 -0.06 -0.05 0.12 -0.04 2.70 2.67 1a0hE1 ARG 418 H 0.02 0.20 0.20 -0.55 8.46 8.33 1a0hE1 ARG 418 HA -0.11 0.04 0.32 -0.75 4.34 3.84 1a0hE1 ARG 418 HB2 -0.13 0.14 -0.61 -0.04 1.90 1.27 1a0hE1 ARG 418 HB3 -0.38 -0.05 0.21 -0.04 1.80 1.54 1a0hE1 ARG 418 HG2 -1.01 -0.01 -0.07 -0.04 1.67 0.53 1a0hE1 ARG 418 HG3 -0.49 0.02 0.02 -0.04 1.67 1.18 1a0hE1 ARG 418 HD2 -0.16 0.00 -0.00 -0.04 3.22 3.01 1a0hE1 ARG 418 HD3 -0.12 -0.16 -0.14 -0.04 3.22 2.76 1a0hE1 ASP 419 H 0.11 0.20 -0.13 -0.55 8.40 8.03 1a0hE1 ASP 419 HA -0.07 0.04 0.36 -0.75 4.63 4.22 1a0hE1 ASP 419 HB2 0.21 0.39 0.15 -0.04 2.71 3.41 1a0hE1 ASP 419 HB3 0.18 -0.05 0.24 -0.04 2.70 3.02 1a0hE1 ILE 420 H -0.15 0.64 0.41 -0.55 8.25 8.60 1a0hE1 ILE 420 HA 0.02 0.18 1.12 -0.75 4.18 4.74 1a0hE1 ILE 420 HB 0.02 -0.09 -0.40 -0.04 1.89 1.38 1a0hE1 ILE 420 HG12 0.16 0.20 -0.14 -0.04 1.49 1.67 1a0hE1 ILE 420 HG13 0.12 0.02 -0.01 -0.04 1.21 1.29 1a0hE1 ILE 420 HG23 -0.25 0.02 -0.02 -0.04 0.93 0.64 1a0hE1 ILE 420 HD13 0.16 -0.03 -0.12 -0.04 0.88 0.85 1a0hE1 ALA 421 H 0.08 0.97 0.37 -0.55 8.40 9.28 1a0hE1 ALA 421 HA 0.21 0.34 1.08 -0.75 4.34 5.22 1a0hE1 ALA 421 HB3 0.09 -0.07 -0.14 -0.04 1.41 1.25 1a0hE1 LEU 422 H 0.27 0.06 0.11 -0.55 8.37 8.26 1a0hE1 LEU 422 HA 0.18 0.21 1.02 -0.75 4.35 5.01 1a0hE1 LEU 422 HB2 0.37 0.04 -0.35 -0.04 1.64 1.66 1a0hE1 LEU 422 HB3 0.24 -0.05 0.19 -0.04 1.64 1.98 1a0hE1 LEU 422 HG -0.45 -0.02 -0.02 -0.04 1.64 1.11 1a0hE1 LEU 422 HD13 -0.13 0.04 -0.10 -0.04 0.93 0.70 1a0hE1 LEU 422 HD23 -0.30 0.00 -0.06 -0.04 0.89 0.49 1a0hE1 LEU 423 H 0.17 0.21 0.15 -0.55 8.37 8.35 1a0hE1 LEU 423 HA 0.09 -0.29 0.57 -0.75 4.35 3.97 1a0hE1 LEU 423 HB2 0.12 0.14 0.07 -0.04 1.64 1.93 1a0hE1 LEU 423 HB3 0.08 0.03 -0.15 -0.04 1.64 1.56 1a0hE1 LEU 423 HG 0.06 -0.04 -0.02 -0.04 1.64 1.60 1a0hE1 LEU 423 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.89 1a0hE1 LEU 423 HD23 0.05 0.03 -0.19 -0.04 0.89 0.75 1a0hE1 LYS 424 H -0.04 -0.10 0.32 -0.55 8.42 8.05 1a0hE1 LYS 424 HA -0.25 0.19 0.95 -0.75 4.32 4.45 1a0hE1 LYS 424 HB2 -0.84 0.06 0.01 -0.04 1.87 1.06 1a0hE1 LYS 424 HB3 -0.40 -0.20 0.17 -0.04 1.79 1.32 1a0hE1 LYS 424 HG2 -0.57 0.16 -0.20 -0.04 1.46 0.81 1a0hE1 LYS 424 HG3 -1.36 0.05 0.01 -0.04 1.46 0.11 1a0hE1 LYS 424 HD2 -1.77 -0.02 -0.03 -0.04 1.69 -0.17 1a0hE1 LYS 424 HD3 -0.55 -0.04 -0.05 -0.04 1.68 1.00 1a0hE1 LYS 424 HE2 -0.35 0.04 -0.05 -0.04 2.99 2.59 1a0hE1 LYS 424 HE3 -0.58 -0.01 -0.03 -0.04 2.99 2.33 1a0hE1 LEU 425 H -0.22 0.74 0.24 -0.55 8.37 8.59 1a0hE1 LEU 425 HA -0.08 0.07 0.51 -0.75 4.35 4.10 1a0hE1 LEU 425 HB2 -0.11 0.02 -0.06 -0.04 1.64 1.45 1a0hE1 LEU 425 HB3 -0.06 0.00 0.00 -0.04 1.64 1.54 1a0hE1 LEU 425 HG -0.02 0.02 -0.10 -0.04 1.64 1.50 1a0hE1 LEU 425 HD13 -0.00 -0.04 -0.26 -0.04 0.93 0.59 1a0hE1 LEU 425 HD23 -0.02 0.07 -0.40 -0.04 0.89 0.51 1a0hE1 LYS 426 H -0.07 0.65 0.20 -0.55 8.42 8.65 1a0hE1 LYS 426 HA -0.10 0.05 0.21 -0.75 4.32 3.73 1a0hE1 LYS 426 HB2 -0.04 0.07 -0.09 -0.04 1.87 1.76 1a0hE1 LYS 426 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.66 1a0hE1 LYS 426 HG2 -0.04 -0.00 -0.12 -0.04 1.46 1.25 1a0hE1 LYS 426 HG3 -0.04 0.04 0.02 -0.04 1.46 1.43 1a0hE1 LYS 426 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1a0hE1 LYS 426 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1a0hE1 LYS 426 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1a0hE1 LYS 426 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1a0hE1 ARG 427 H -0.06 0.12 -0.05 -0.55 8.46 7.92 1a0hE1 ARG 427 HA -0.07 0.21 0.66 -0.75 4.34 4.38 1a0hE1 ARG 427 HB2 -0.03 -0.07 0.02 -0.04 1.90 1.77 1a0hE1 ARG 427 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.77 1a0hE1 ARG 427 HG2 -0.04 0.04 0.03 -0.04 1.67 1.66 1a0hE1 ARG 427 HG3 -0.04 -0.02 -0.44 -0.04 1.67 1.13 1a0hE1 ARG 427 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1a0hE1 ARG 427 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1a0hE1 PRO 428 HA -0.06 0.06 0.44 -0.51 4.44 4.37 1a0hE1 PRO 428 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.29 1a0hE1 PRO 428 HB3 -0.04 -0.01 -0.05 -0.04 2.02 1.88 1a0hE1 PRO 428 HG2 -0.06 0.01 0.05 -0.04 2.03 1.99 1a0hE1 PRO 428 HG3 -0.10 0.01 0.03 -0.04 2.03 1.92 1a0hE1 PRO 428 HD2 -0.05 0.08 0.15 -0.04 3.68 3.82 1a0hE1 PRO 428 HD3 -0.09 0.21 0.14 -0.04 3.65 3.87 1a0hE1 ILE 429 H -0.02 0.22 0.31 -0.55 8.25 8.21 1a0hE1 ILE 429 HA -0.01 0.05 0.41 -0.75 4.18 3.87 1a0hE1 ILE 429 HB -0.00 -0.03 0.12 -0.04 1.89 1.93 1a0hE1 ILE 429 HG12 0.01 0.12 -0.00 -0.04 1.49 1.58 1a0hE1 ILE 429 HG13 0.00 -0.04 0.09 -0.04 1.21 1.21 1a0hE1 ILE 429 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1a0hE1 ILE 429 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1a0hE1 GLU 430 H 0.01 0.10 0.15 -0.55 8.60 8.31 1a0hE1 GLU 430 HA 0.01 0.00 0.63 -0.75 4.29 4.17 1a0hE1 GLU 430 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1a0hE1 GLU 430 HB3 0.02 0.03 0.19 -0.04 1.99 2.19 1a0hE1 GLU 430 HG2 0.02 0.16 -0.01 -0.04 2.34 2.46 1a0hE1 GLU 430 HG3 0.01 -0.05 0.07 -0.04 2.34 2.32 1a0hE1 LEU 431 H 0.01 0.07 0.21 -0.55 8.37 8.10 1a0hE1 LEU 431 HA 0.02 0.14 0.39 -0.75 4.35 4.15 1a0hE1 LEU 431 HB2 -0.00 -0.07 0.17 -0.04 1.64 1.70 1a0hE1 LEU 431 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1a0hE1 LEU 431 HG -0.07 -0.07 0.06 -0.04 1.64 1.51 1a0hE1 LEU 431 HD13 -0.11 0.10 0.22 -0.04 0.93 1.10 1a0hE1 LEU 431 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 1a0hE1 SER 432 H 0.07 0.57 0.31 -0.55 8.46 8.87 1a0hE1 SER 432 HA 0.06 0.02 0.38 -0.75 4.49 4.19 1a0hE1 SER 432 HB2 0.08 0.05 0.23 -0.04 3.95 4.27 1a0hE1 SER 432 HB3 0.07 0.22 -0.44 -0.04 3.93 3.74 1a0hE1 ASP 433 H 0.02 0.16 0.15 -0.55 8.40 8.20 1a0hE1 ASP 433 HA -0.08 0.10 0.44 -0.75 4.63 4.34 1a0hE1 ASP 433 HB2 -0.19 -0.03 0.18 -0.04 2.71 2.62 1a0hE1 ASP 433 HB3 -0.62 0.05 -0.02 -0.04 2.70 2.07 1a0hE1 TYR 434 H 0.07 0.06 -0.08 -0.55 8.29 7.79 1a0hE1 TYR 434 HA -0.03 0.08 0.43 -0.75 4.56 4.30 1a0hE1 TYR 434 HB2 -0.01 0.08 0.05 -0.04 3.06 3.14 1a0hE1 TYR 434 HB3 -0.02 0.11 0.09 -0.04 2.98 3.12 1a0hE1 TYR 434 HD2 -0.04 0.01 0.01 -0.04 7.15 7.09 1a0hE1 TYR 434 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.68 1a0hE1 ILE 435 H 0.11 0.07 -0.60 -0.55 8.25 7.28 1a0hE1 ILE 435 HA 0.11 0.37 1.01 -0.75 4.18 4.92 1a0hE1 ILE 435 HB 0.08 -0.05 0.01 -0.04 1.89 1.89 1a0hE1 ILE 435 HG12 0.07 -0.06 -0.23 -0.04 1.49 1.23 1a0hE1 ILE 435 HG13 0.09 -0.04 -0.48 -0.04 1.21 0.75 1a0hE1 ILE 435 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1a0hE1 ILE 435 HD13 0.04 0.04 -0.25 -0.04 0.88 0.67 1a0hE1 HIS 436 H 0.24 0.40 -0.05 -0.55 8.41 8.46 1a0hE1 HIS 436 HA 0.11 0.13 0.94 -0.75 4.63 5.06 1a0hE1 HIS 436 HB2 0.09 0.10 -0.23 -0.04 3.26 3.18 1a0hE1 HIS 436 HB3 0.27 -0.07 -0.13 -0.04 3.20 3.23 1a0hE1 HIS 436 HD2 0.05 0.07 -0.01 -0.04 6.97 7.03 1a0hE1 HIS 436 HE1 0.04 -0.07 0.00 -0.04 7.75 7.69 1a0hE1 PRO 437 HA 0.17 0.25 0.63 -0.51 4.44 4.98 1a0hE1 PRO 437 HB2 -0.04 0.14 -0.17 -0.04 2.28 2.18 1a0hE1 PRO 437 HB3 0.01 0.01 -0.24 -0.04 2.02 1.76 1a0hE1 PRO 437 HG2 -0.16 0.02 -0.03 -0.04 2.03 1.82 1a0hE1 PRO 437 HG3 -0.12 -0.06 -0.09 -0.04 2.03 1.72 1a0hE1 PRO 437 HD2 -1.08 0.07 0.16 -0.04 3.68 2.79 1a0hE1 PRO 437 HD3 -0.22 0.12 0.08 -0.04 3.65 3.59 1a0hE1 VAL 438 H -0.17 0.46 0.36 -0.55 8.24 8.34 1a0hE1 VAL 438 HA -1.01 0.14 0.75 -0.75 4.13 3.25 1a0hE1 VAL 438 HB -2.20 -0.03 0.01 -0.04 2.12 -0.14 1a0hE1 VAL 438 HG13 -0.22 0.03 -0.22 -0.04 0.97 0.52 1a0hE1 VAL 438 HG23 -0.74 -0.00 -0.12 -0.04 0.95 0.05 1a0hE1 CYS 439 H -0.39 0.38 0.24 -0.55 8.50 8.18 1a0hE1 CYS 439 HA -0.14 0.24 0.96 -0.75 4.58 4.89 1a0hE1 CYS 439 HB2 -0.84 -0.08 -0.04 -0.04 2.97 1.97 1a0hE1 CYS 439 HB3 -0.28 -0.00 0.06 -0.04 2.97 2.71 1a0hE1 LEU 440 H 0.05 0.18 0.20 -0.55 8.37 8.25 1a0hE1 LEU 440 HA 0.15 0.17 0.74 -0.75 4.35 4.67 1a0hE1 LEU 440 HB2 0.08 -0.03 0.17 -0.04 1.64 1.82 1a0hE1 LEU 440 HB3 0.13 0.06 0.06 -0.04 1.64 1.85 1a0hE1 LEU 440 HG 0.10 0.06 0.04 -0.04 1.64 1.80 1a0hE1 LEU 440 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 1a0hE1 LEU 440 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1a0hE1 PRO 441 HA -0.11 0.06 0.54 -0.51 4.44 4.42 1a0hE1 PRO 441 HB2 -0.14 -0.04 -0.12 -0.04 2.28 1.94 1a0hE1 PRO 441 HB3 -0.19 0.04 -0.07 -0.04 2.02 1.76 1a0hE1 PRO 441 HG2 0.27 -0.05 0.01 -0.04 2.03 2.21 1a0hE1 PRO 441 HG3 0.10 0.06 -0.07 -0.04 2.03 2.08 1a0hE1 PRO 441 HD2 0.19 0.14 0.24 -0.04 3.68 4.22 1a0hE1 PRO 441 HD3 0.22 0.11 0.02 -0.04 3.65 3.95 1a0hE1 ASP 442 H -0.21 0.11 0.16 -0.55 8.40 7.92 1a0hE1 ASP 442 HA 0.14 0.26 0.87 -0.75 4.63 5.14 1a0hE1 ASP 442 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 1a0hE1 ASP 442 HB3 0.06 0.18 0.01 -0.04 2.70 2.90 1a0hE1 LYS 443 H 0.16 0.26 0.12 -0.55 8.42 8.41 1a0hE1 LYS 443 HA -0.42 0.06 0.27 -0.75 4.32 3.48 1a0hE1 LYS 443 HB2 0.05 0.06 0.06 -0.04 1.87 2.00 1a0hE1 LYS 443 HB3 0.27 0.06 0.13 -0.04 1.79 2.20 1a0hE1 LYS 443 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1a0hE1 LYS 443 HG3 0.06 0.08 0.01 -0.04 1.46 1.57 1a0hE1 LYS 443 HD2 0.07 -0.26 0.12 -0.04 1.69 1.58 1a0hE1 LYS 443 HD3 0.04 0.07 0.03 -0.04 1.68 1.78 1a0hE1 LYS 443 HE2 0.08 0.05 0.04 -0.04 2.99 3.12 1a0hE1 LYS 443 HE3 0.21 0.01 0.08 -0.04 2.99 3.25 1a0hE1 GLN 444 H -0.10 0.01 -0.47 -0.55 8.47 7.36 1a0hE1 GLN 444 HA -0.11 0.19 0.71 -0.75 4.36 4.39 1a0hE1 GLN 444 HB2 -0.09 0.03 0.05 -0.04 2.15 2.10 1a0hE1 GLN 444 HB3 -0.13 -0.07 0.12 -0.04 2.02 1.90 1a0hE1 GLN 444 HG2 -0.16 0.02 -0.03 -0.04 2.40 2.19 1a0hE1 GLN 444 HG3 -0.24 0.01 -0.24 -0.04 2.39 1.88 1a0hE1 GLN 444 HE21 -0.06 0.03 -0.00 -0.04 6.97 6.90 1a0hE1 GLN 444 HE22 -0.07 -0.04 -0.00 -0.04 7.69 7.53 1a0hE1 THR 445 H -0.21 0.09 0.10 -0.55 8.28 7.71 1a0hE1 THR 445 HA -0.22 0.08 0.27 -0.75 4.39 3.76 1a0hE1 THR 445 HB -0.29 0.05 0.02 -0.04 4.32 4.07 1a0hE1 THR 445 HG23 -0.21 0.01 0.03 -0.04 1.22 1.01 1a0hE1 ALA 446 H -0.30 0.62 -0.42 -0.55 8.40 7.76 1a0hE1 ALA 446 HA -0.28 0.01 0.27 -0.75 4.34 3.58 1a0hE1 ALA 446 HB3 -0.73 -0.01 -0.21 -0.04 1.41 0.42 1a0hE1 ALA 447 H -0.22 0.37 -0.16 -0.55 8.40 7.84 1a0hE1 ALA 447 HA -0.04 -0.00 0.27 -0.75 4.34 3.80 1a0hE1 ALA 447 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1a0hE1 LYS 448 H -0.08 0.25 -0.59 -0.55 8.42 7.45 1a0hE1 LYS 448 HA 0.05 0.02 0.41 -0.75 4.32 4.05 1a0hE1 LYS 448 HB2 -0.03 0.16 0.16 -0.04 1.87 2.12 1a0hE1 LYS 448 HB3 0.10 -0.05 -0.00 -0.04 1.79 1.79 1a0hE1 LYS 448 HG2 -0.04 -0.04 -0.04 -0.04 1.46 1.30 1a0hE1 LYS 448 HG3 -0.10 0.31 0.01 -0.04 1.46 1.64 1a0hE1 LYS 448 HD2 -0.30 -0.18 -0.55 -0.04 1.69 0.62 1a0hE1 LYS 448 HD3 -0.30 -0.00 -0.04 -0.04 1.68 1.30 1a0hE1 LYS 448 HE2 -0.39 0.04 -0.06 -0.04 2.99 2.53 1a0hE1 LYS 448 HE3 -0.34 -0.03 -0.11 -0.04 2.99 2.48 1a0hE1 LEU 449 H -0.10 0.51 0.08 -0.55 8.37 8.31 1a0hE1 LEU 449 HA -0.05 0.16 0.80 -0.75 4.35 4.51 1a0hE1 LEU 449 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.59 1a0hE1 LEU 449 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1a0hE1 LEU 449 HG -0.08 -0.05 -0.12 -0.04 1.64 1.35 1a0hE1 LEU 449 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 1a0hE1 LEU 449 HD23 -0.17 -0.00 0.09 -0.04 0.89 0.77 1a0hE1 LEU 450 H -0.05 0.48 -0.10 -0.55 8.37 8.16 1a0hE1 LEU 450 HA -0.06 0.08 0.39 -0.75 4.35 4.01 1a0hE1 LEU 450 HB2 -0.02 0.06 0.11 -0.04 1.64 1.74 1a0hE1 LEU 450 HB3 -0.14 -0.05 0.10 -0.04 1.64 1.51 1a0hE1 LEU 450 HG -0.14 -0.04 0.00 -0.04 1.64 1.42 1a0hE1 LEU 450 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1a0hE1 LEU 450 HD23 -0.44 -0.00 -0.08 -0.04 0.89 0.33 1a0hE1 HIS 451 H -0.09 0.71 0.04 -0.55 8.41 8.52 1a0hE1 HIS 451 HA -0.27 0.14 0.94 -0.75 4.63 4.68 1a0hE1 HIS 451 HB2 -2.14 -0.01 0.03 -0.04 3.26 1.10 1a0hE1 HIS 451 HB3 -0.61 -0.02 0.01 -0.04 3.20 2.54 1a0hE1 HIS 451 HD2 -0.08 -0.03 -1.61 -0.04 6.97 5.20 1a0hE1 HIS 451 HE1 0.08 -0.13 0.03 -0.04 7.75 7.69 1a0hE1 ALA 452 H -0.18 0.11 0.04 -0.55 8.40 7.82 1a0hE1 ALA 452 HA -0.12 0.03 0.16 -0.75 4.34 3.66 1a0hE1 ALA 452 HB3 -0.10 -0.02 -0.00 -0.04 1.41 1.25 1a0hE1 GLY 453 H -0.08 0.26 0.27 -0.55 8.43 8.32 1a0hE1 GLY 453 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.82 1a0hE1 GLY 453 HA3 -0.06 0.13 0.83 -0.51 4.01 4.40 1a0hE1 PHE 454 H -0.22 0.50 0.10 -0.55 8.34 8.17 1a0hE1 PHE 454 HA -0.01 0.03 0.57 -0.75 4.62 4.45 1a0hE1 PHE 454 HB2 -0.02 0.06 0.22 -0.04 3.15 3.38 1a0hE1 PHE 454 HB3 -0.04 -0.00 0.22 -0.04 3.06 3.20 1a0hE1 PHE 454 HD2 -0.10 0.19 0.05 -0.04 7.28 7.38 1a0hE1 PHE 454 HE2 -0.35 0.11 0.03 -0.04 7.38 7.12 1a0hE1 PHE 454 HZ 0.06 -0.03 0.01 -0.04 7.32 7.31 1a0hE1 LYS 455 H 0.11 0.08 0.21 -0.55 8.42 8.27 1a0hE1 LYS 455 HA 0.10 0.28 1.12 -0.75 4.32 5.06 1a0hE1 LYS 455 HB2 0.04 -0.05 0.05 -0.04 1.87 1.86 1a0hE1 LYS 455 HB3 0.02 0.03 -0.09 -0.04 1.79 1.71 1a0hE1 LYS 455 HG2 0.01 0.07 -0.39 -0.04 1.46 1.11 1a0hE1 LYS 455 HG3 0.06 -0.02 -0.07 -0.04 1.46 1.38 1a0hE1 LYS 455 HD2 -0.03 0.03 -0.22 -0.04 1.69 1.43 1a0hE1 LYS 455 HD3 0.01 0.01 -0.08 -0.04 1.68 1.59 1a0hE1 LYS 455 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.96 1a0hE1 LYS 455 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 1a0hE1 GLY 456 H -0.03 0.57 0.33 -0.55 8.43 8.76 1a0hE1 GLY 456 HA2 -0.05 0.10 0.50 -0.51 4.01 4.05 1a0hE1 GLY 456 HA3 -0.43 -0.02 0.30 -0.51 4.01 3.34 1a0hE1 ARG 457 H -0.26 0.53 0.35 -0.55 8.46 8.54 1a0hE1 ARG 457 HA -0.19 0.32 1.37 -0.75 4.34 5.09 1a0hE1 ARG 457 HB2 -0.14 -0.02 0.09 -0.04 1.90 1.78 1a0hE1 ARG 457 HB3 -0.16 -0.02 0.07 -0.04 1.80 1.66 1a0hE1 ARG 457 HG2 -0.05 0.03 -0.12 -0.04 1.67 1.49 1a0hE1 ARG 457 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.52 1a0hE1 ARG 457 HD2 -0.12 -0.01 -0.14 -0.04 3.22 2.91 1a0hE1 ARG 457 HD3 -0.03 -0.02 -0.15 -0.04 3.22 2.97 1a0hE1 VAL 458 H -0.13 0.57 0.33 -0.55 8.24 8.47 1a0hE1 VAL 458 HA -0.08 0.33 0.82 -0.75 4.13 4.44 1a0hE1 VAL 458 HB 0.00 -0.01 -0.18 -0.04 2.12 1.89 1a0hE1 VAL 458 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.81 1a0hE1 VAL 458 HG23 0.13 0.00 -0.22 -0.04 0.95 0.82 1a0hE1 THR 459 H -0.09 0.26 0.16 -0.55 8.28 8.06 1a0hE1 THR 459 HA -0.20 0.39 1.21 -0.75 4.39 5.04 1a0hE1 THR 459 HB -0.40 -0.01 0.02 -0.04 4.32 3.89 1a0hE1 THR 459 HG23 -0.26 -0.01 -0.14 -0.04 1.22 0.76 1a0hE1 GLY 460 H -0.31 0.56 0.31 -0.55 8.43 8.44 1a0hE1 GLY 460 HA2 -0.45 -0.02 0.61 -0.51 4.01 3.65 1a0hE1 GLY 460 HA3 -0.13 0.05 0.32 -0.51 4.01 3.75 1a0hE1 TRP 461 H -0.00 0.15 0.09 -0.55 7.97 7.66 1a0hE1 TRP 461 HA -0.03 0.14 0.47 -0.75 4.62 4.45 1a0hE1 TRP 461 HB2 -0.01 0.01 -0.01 -0.04 3.23 3.18 1a0hE1 TRP 461 HB3 -0.02 0.06 0.06 -0.04 3.23 3.30 1a0hE1 TRP 461 HD1 -0.08 0.04 -0.29 -0.04 7.22 6.85 1a0hE1 TRP 461 HE1 -0.13 0.35 -0.09 -0.04 10.20 10.30 1a0hE1 TRP 461 HE3 -0.02 0.07 -0.07 -0.04 7.59 7.53 1a0hE1 TRP 461 HZ2 -0.07 0.04 -0.31 -0.04 7.44 7.05 1a0hE1 TRP 461 HZ3 -0.04 0.04 -0.41 -0.04 7.13 6.67 1a0hE1 TRP 461 HH2 -0.07 0.04 -0.26 -0.04 7.19 6.86 1a0hE1 GLY 462 H 0.08 -0.16 -0.64 -0.55 8.43 7.16 1a0hE1 GLY 462 HA2 0.12 0.01 0.26 -0.51 4.01 3.89 1a0hE1 GLY 462 HA3 0.10 -0.11 -0.30 -0.51 4.01 3.20 1a0hE1 ASN 463 H 0.09 0.15 0.05 -0.55 8.53 8.28 1a0hE1 ASN 463 HA 0.07 0.08 0.30 -0.75 4.76 4.45 1a0hE1 ASN 463 HB2 0.14 -0.12 0.02 -0.04 2.88 2.88 1a0hE1 ASN 463 HB3 0.16 0.06 -0.09 -0.04 2.79 2.88 1a0hE1 ASN 463 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.85 1a0hE1 ASN 463 HD22 0.38 0.01 -0.12 -0.04 7.74 7.97 1a0hE1 ARG 464 H 0.07 0.66 0.33 -0.55 8.46 8.96 1a0hE1 ARG 464 HA 0.04 0.42 0.57 -0.75 4.34 4.62 1a0hE1 ARG 464 HB2 0.06 -0.17 0.27 -0.04 1.90 2.03 1a0hE1 ARG 464 HB3 0.04 -0.14 0.09 -0.04 1.80 1.75 1a0hE1 ARG 464 HG2 0.03 0.06 0.07 -0.04 1.67 1.79 1a0hE1 ARG 464 HG3 0.04 0.13 -0.03 -0.04 1.67 1.77 1a0hE1 ARG 464 HD2 0.03 -0.03 -0.15 -0.04 3.22 3.02 1a0hE1 ARG 464 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1a0hE1 ARG 465 H 0.10 0.05 0.12 -0.55 8.46 8.17 1a0hE1 ARG 465 HA 0.06 0.08 0.60 -0.75 4.34 4.33 1a0hE1 ARG 465 HB2 0.13 0.19 0.13 -0.04 1.90 2.31 1a0hE1 ARG 465 HB3 0.07 -0.26 0.21 -0.04 1.80 1.78 1a0hE1 ARG 465 HG2 0.04 -0.02 0.06 -0.04 1.67 1.71 1a0hE1 ARG 465 HG3 0.06 -0.02 0.04 -0.04 1.67 1.71 1a0hE1 ARG 465 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1a0hE1 ARG 465 HD3 0.05 -0.03 0.04 -0.04 3.22 3.24 1a0hE1 GLU 466 H 0.06 0.05 0.12 -0.55 8.60 8.28 1a0hE1 GLU 466 HA 0.11 0.19 0.65 -0.75 4.29 4.48 1a0hE1 GLU 466 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 1a0hE1 GLU 466 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1a0hE1 GLU 466 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.11 1a0hE1 GLU 466 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.26 1a0hE1 THR 467 H 0.04 0.02 0.00 -0.55 8.28 7.79 1a0hE1 THR 467 HA -0.57 0.22 0.71 -0.75 4.39 4.00 1a0hE1 THR 467 HB -0.43 0.01 0.16 -0.04 4.32 4.01 1a0hE1 THR 467 HG23 -0.24 -0.01 -0.17 -0.04 1.22 0.76 1a0hE1 TRP 468 H -0.58 0.40 0.13 -0.55 7.97 7.37 1a0hE1 TRP 468 HA 0.01 0.16 0.51 -0.75 4.62 4.54 1a0hE1 TRP 468 HB2 0.01 0.04 -0.16 -0.04 3.23 3.07 1a0hE1 TRP 468 HB3 0.01 0.13 -0.32 -0.04 3.23 3.01 1a0hE1 TRP 468 HD1 0.01 -0.14 -0.80 -0.04 7.22 6.24 1a0hE1 TRP 468 HE1 0.00 -0.01 -0.18 -0.04 10.20 9.97 1a0hE1 TRP 468 HE3 0.02 0.13 -0.69 -0.04 7.59 7.01 1a0hE1 TRP 468 HZ2 0.00 0.00 -0.08 -0.04 7.44 7.33 1a0hE1 TRP 468 HZ3 0.03 0.15 -0.22 -0.04 7.13 7.05 1a0hE1 TRP 468 HH2 0.02 0.04 -0.06 -0.04 7.19 7.15 1a0hE1 THR 469 H 0.22 0.16 0.14 -0.55 8.28 8.25 1a0hE1 THR 469 HA 0.01 0.16 0.75 -0.75 4.39 4.56 1a0hE1 THR 469 HB 0.04 0.01 0.08 -0.04 4.32 4.41 1a0hE1 THR 469 HG23 0.06 0.01 0.04 -0.04 1.22 1.29 1a0hE1 THR 470 H 0.23 0.22 0.18 -0.55 8.28 8.36 1a0hE1 THR 470 HA 0.29 0.14 0.58 -0.75 4.39 4.64 1a0hE1 THR 470 HB 0.10 0.10 -0.00 -0.04 4.32 4.47 1a0hE1 THR 470 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.24 1a0hE1 SER 471 H 0.21 0.15 0.04 -0.55 8.46 8.31 1a0hE1 SER 471 HA -0.17 0.03 0.42 -0.75 4.49 4.02 1a0hE1 SER 471 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.82 1a0hE1 SER 471 HB3 -0.05 0.12 0.10 -0.04 3.93 4.05 1a0hE1 VAL 472 H -0.74 0.20 0.06 -0.55 8.24 7.22 1a0hE1 VAL 472 HA -1.46 0.13 0.12 -0.75 4.13 2.17 1a0hE1 VAL 472 HB -2.82 0.01 -0.05 -0.04 2.12 -0.78 1a0hE1 VAL 472 HG13 -0.49 0.01 -0.04 -0.04 0.97 0.40 1a0hE1 VAL 472 HG23 -0.62 0.04 -0.08 -0.04 0.95 0.25 1a0hE1 ALA 473 H -0.29 -0.08 -0.80 -0.55 8.40 6.68 1a0hE1 ALA 473 HA -0.14 0.11 0.35 -0.75 4.34 3.91 1a0hE1 ALA 473 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 1a0hE1 GLU 474 H -0.10 0.33 -0.17 -0.55 8.60 8.12 1a0hE1 GLU 474 HA -0.00 0.07 0.19 -0.75 4.29 3.79 1a0hE1 GLU 474 HB2 0.05 -0.03 0.21 -0.04 2.09 2.28 1a0hE1 GLU 474 HB3 0.02 -0.04 0.16 -0.04 1.99 2.10 1a0hE1 GLU 474 HG2 0.08 0.58 0.19 -0.04 2.34 3.16 1a0hE1 GLU 474 HG3 0.19 -0.02 0.05 -0.04 2.34 2.52 1a0hE1 VAL 475 H -0.05 0.45 -0.19 -0.55 8.24 7.90 1a0hE1 VAL 475 HA 0.06 0.02 0.65 -0.75 4.13 4.11 1a0hE1 VAL 475 HB 0.18 -0.01 -0.55 -0.04 2.12 1.70 1a0hE1 VAL 475 HG13 0.04 0.05 -0.24 -0.04 0.97 0.79 1a0hE1 VAL 475 HG23 0.18 -0.00 0.07 -0.04 0.95 1.15 1a0hE1 GLN 476 H -0.03 0.35 0.25 -0.55 8.47 8.50 1a0hE1 GLN 476 HA 0.02 0.25 1.02 -0.75 4.36 4.90 1a0hE1 GLN 476 HB2 -0.04 -0.05 0.23 -0.04 2.15 2.25 1a0hE1 GLN 476 HB3 0.01 0.11 0.03 -0.04 2.02 2.12 1a0hE1 GLN 476 HG2 -0.01 0.08 -0.00 -0.04 2.40 2.43 1a0hE1 GLN 476 HG3 -0.09 -0.02 -0.17 -0.04 2.39 2.08 1a0hE1 GLN 476 HE21 -0.10 -0.10 -0.05 -0.04 6.97 6.69 1a0hE1 GLN 476 HE22 -0.04 0.07 -0.02 -0.04 7.69 7.66 1a0hE1 PRO 477 HA 0.03 -0.10 0.33 -0.51 4.44 4.18 1a0hE1 PRO 477 HB2 0.09 0.00 -0.04 -0.04 2.28 2.29 1a0hE1 PRO 477 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1a0hE1 PRO 477 HG2 0.04 0.34 -0.04 -0.04 2.03 2.32 1a0hE1 PRO 477 HG3 0.03 -0.05 0.04 -0.04 2.03 2.01 1a0hE1 PRO 477 HD2 0.08 0.30 -0.04 -0.04 3.68 3.98 1a0hE1 PRO 477 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 1a0hE1 SER 478 H 0.02 0.05 0.18 -0.55 8.46 8.16 1a0hE1 SER 478 HA 0.02 0.17 0.55 -0.75 4.49 4.48 1a0hE1 SER 478 HB2 0.01 -0.03 0.00 -0.04 3.95 3.89 1a0hE1 SER 478 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 1a0hE1 VAL 479 H 0.01 0.13 0.03 -0.55 8.24 7.85 1a0hE1 VAL 479 HA 0.02 -0.02 0.95 -0.75 4.13 4.32 1a0hE1 VAL 479 HB -0.59 0.01 -0.04 -0.04 2.12 1.45 1a0hE1 VAL 479 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.69 1a0hE1 VAL 479 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 1a0hE1 LEU 480 H -0.16 0.34 0.12 -0.55 8.37 8.13 1a0hE1 LEU 480 HA -0.58 0.02 0.21 -0.75 4.35 3.25 1a0hE1 LEU 480 HB2 -0.19 0.09 0.08 -0.04 1.64 1.58 1a0hE1 LEU 480 HB3 -0.20 -0.05 0.11 -0.04 1.64 1.45 1a0hE1 LEU 480 HG -0.34 -0.00 -0.36 -0.04 1.64 0.90 1a0hE1 LEU 480 HD13 -1.02 -0.04 -0.07 -0.04 0.93 -0.24 1a0hE1 LEU 480 HD23 -0.28 -0.00 -0.06 -0.04 0.89 0.50 1a0hE1 GLN 481 H -0.34 0.21 0.17 -0.55 8.47 7.95 1a0hE1 GLN 481 HA -0.12 0.09 1.15 -0.75 4.36 4.72 1a0hE1 GLN 481 HB2 -0.09 0.21 0.12 -0.04 2.15 2.35 1a0hE1 GLN 481 HB3 -0.06 0.06 -0.06 -0.04 2.02 1.91 1a0hE1 GLN 481 HG2 -0.06 -0.12 -0.15 -0.04 2.40 2.03 1a0hE1 GLN 481 HG3 -0.05 0.14 -0.11 -0.04 2.39 2.33 1a0hE1 GLN 481 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.90 1a0hE1 GLN 481 HE22 -0.01 -0.15 -0.02 -0.04 7.69 7.46 1a0hE1 VAL 482 H -0.08 0.94 0.21 -0.55 8.24 8.76 1a0hE1 VAL 482 HA -0.12 0.29 1.04 -0.75 4.13 4.58 1a0hE1 VAL 482 HB -0.16 -0.03 -0.18 -0.04 2.12 1.71 1a0hE1 VAL 482 HG13 -0.08 -0.03 -0.25 -0.04 0.97 0.56 1a0hE1 VAL 482 HG23 -0.10 -0.02 -0.26 -0.04 0.95 0.52 1a0hE1 VAL 483 H -0.07 0.40 0.28 -0.55 8.24 8.30 1a0hE1 VAL 483 HA -0.00 0.07 0.65 -0.75 4.13 4.10 1a0hE1 VAL 483 HB 0.01 0.07 -0.20 -0.04 2.12 1.96 1a0hE1 VAL 483 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 1a0hE1 VAL 483 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 1a0hE1 ASN 484 H 0.05 0.26 0.17 -0.55 8.53 8.46 1a0hE1 ASN 484 HA -0.06 0.33 1.09 -0.75 4.76 5.36 1a0hE1 ASN 484 HB2 0.06 -0.04 0.17 -0.04 2.88 3.03 1a0hE1 ASN 484 HB3 0.04 0.00 -0.04 -0.04 2.79 2.76 1a0hE1 ASN 484 HD21 0.03 -0.01 -0.11 -0.04 7.03 6.90 1a0hE1 ASN 484 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.61 1a0hE1 LEU 485 H -0.05 0.42 0.15 -0.55 8.37 8.34 1a0hE1 LEU 485 HA -0.03 0.27 0.89 -0.75 4.35 4.74 1a0hE1 LEU 485 HB2 0.21 -0.07 -0.17 -0.04 1.64 1.56 1a0hE1 LEU 485 HB3 0.11 0.05 -0.30 -0.04 1.64 1.46 1a0hE1 LEU 485 HG 0.19 0.00 -0.21 -0.04 1.64 1.58 1a0hE1 LEU 485 HD13 0.22 0.05 -0.14 -0.04 0.93 1.01 1a0hE1 LEU 485 HD23 0.11 -0.03 -0.59 -0.04 0.89 0.34 1a0hE1 PRO 486 HA 0.03 0.28 0.93 -0.51 4.44 5.18 1a0hE1 PRO 486 HB2 -0.09 0.06 -0.01 -0.04 2.28 2.20 1a0hE1 PRO 486 HB3 -0.17 0.03 -0.06 -0.04 2.02 1.78 1a0hE1 PRO 486 HG2 -0.29 0.16 -0.05 -0.04 2.03 1.82 1a0hE1 PRO 486 HG3 -0.74 -0.01 -0.02 -0.04 2.03 1.22 1a0hE1 PRO 486 HD2 -0.70 0.01 -0.00 -0.04 3.68 2.95 1a0hE1 PRO 486 HD3 -0.95 0.19 -0.04 -0.04 3.65 2.81 1a0hE1 LEU 487 H 0.08 0.51 0.18 -0.55 8.37 8.60 1a0hE1 LEU 487 HA 0.06 0.07 0.49 -0.75 4.35 4.21 1a0hE1 LEU 487 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.56 1a0hE1 LEU 487 HB3 -0.03 0.00 -0.13 -0.04 1.64 1.43 1a0hE1 LEU 487 HG 0.13 0.12 -0.07 -0.04 1.64 1.78 1a0hE1 LEU 487 HD13 -0.06 0.04 -0.14 -0.04 0.93 0.73 1a0hE1 LEU 487 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.62 1a0hE1 VAL 488 H -0.04 0.63 0.34 -0.55 8.24 8.62 1a0hE1 VAL 488 HA -0.05 0.15 0.99 -0.75 4.13 4.46 1a0hE1 VAL 488 HB -0.14 -0.07 0.04 -0.04 2.12 1.91 1a0hE1 VAL 488 HG13 0.16 0.03 -0.19 -0.04 0.97 0.92 1a0hE1 VAL 488 HG23 -0.41 0.05 -0.25 -0.04 0.95 0.29 1a0hE1 GLU 489 H -0.08 0.16 0.13 -0.55 8.60 8.26 1a0hE1 GLU 489 HA -0.07 0.06 0.48 -0.75 4.29 4.00 1a0hE1 GLU 489 HB2 -0.07 -0.12 0.15 -0.04 2.09 2.00 1a0hE1 GLU 489 HB3 -0.06 0.05 0.07 -0.04 1.99 2.02 1a0hE1 GLU 489 HG2 -0.05 0.04 0.07 -0.04 2.34 2.37 1a0hE1 GLU 489 HG3 -0.07 0.05 0.10 -0.04 2.34 2.38 1a0hE1 ARG 490 H -0.04 0.17 0.24 -0.55 8.46 8.27 1a0hE1 ARG 490 HA -0.02 0.04 0.35 -0.75 4.34 3.95 1a0hE1 ARG 490 HB2 0.03 0.06 0.20 -0.04 1.90 2.15 1a0hE1 ARG 490 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 1a0hE1 ARG 490 HG2 0.07 -0.08 -0.01 -0.04 1.67 1.61 1a0hE1 ARG 490 HG3 0.08 0.09 0.02 -0.04 1.67 1.82 1a0hE1 ARG 490 HD2 0.03 0.01 -0.02 -0.04 3.22 3.21 1a0hE1 ARG 490 HD3 0.02 0.00 -0.15 -0.04 3.22 3.05 1a0hE1 PRO 491 HA -0.00 0.06 0.34 -0.51 4.44 4.32 1a0hE1 PRO 491 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 1a0hE1 PRO 491 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1a0hE1 PRO 491 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 1a0hE1 PRO 491 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1a0hE1 PRO 491 HD2 -0.03 -0.02 -0.06 -0.04 3.68 3.52 1a0hE1 PRO 491 HD3 -0.01 0.11 0.11 -0.04 3.65 3.81 1a0hE1 VAL 492 H -0.08 0.24 -0.30 -0.55 8.24 7.55 1a0hE1 VAL 492 HA -0.06 0.04 0.32 -0.75 4.13 3.67 1a0hE1 VAL 492 HB -0.09 -0.07 0.07 -0.04 2.12 1.99 1a0hE1 VAL 492 HG13 -0.29 0.07 -0.00 -0.04 0.97 0.71 1a0hE1 VAL 492 HG23 -0.20 0.00 -0.11 -0.04 0.95 0.61 1a0hE1 CYS 493 H -0.16 0.37 -0.17 -0.55 8.50 7.99 1a0hE1 CYS 493 HA -0.19 -0.04 0.13 -0.75 4.58 3.74 1a0hE1 CYS 493 HB2 0.02 0.18 0.21 -0.04 2.97 3.34 1a0hE1 CYS 493 HB3 0.20 -0.04 -0.06 -0.04 2.97 3.03 1a0hE1 LYS 494 H 0.05 0.49 -0.11 -0.55 8.42 8.30 1a0hE1 LYS 494 HA 0.11 -0.01 0.35 -0.75 4.32 4.02 1a0hE1 LYS 494 HB2 0.03 0.12 0.13 -0.04 1.87 2.11 1a0hE1 LYS 494 HB3 0.04 0.01 -0.00 -0.04 1.79 1.79 1a0hE1 LYS 494 HG2 0.06 -0.01 0.05 -0.04 1.46 1.52 1a0hE1 LYS 494 HG3 0.07 -0.04 -0.02 -0.04 1.46 1.43 1a0hE1 LYS 494 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1a0hE1 LYS 494 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1a0hE1 LYS 494 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 1a0hE1 LYS 494 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1a0hE1 ALA 495 H 0.02 0.36 -0.20 -0.55 8.40 8.03 1a0hE1 ALA 495 HA 0.04 -0.08 0.24 -0.75 4.34 3.79 1a0hE1 ALA 495 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1a0hE1 SER 496 H 0.07 0.47 -0.43 -0.55 8.46 8.03 1a0hE1 SER 496 HA 0.14 0.05 0.49 -0.75 4.49 4.43 1a0hE1 SER 496 HB2 0.18 -0.11 0.00 -0.04 3.95 3.97 1a0hE1 SER 496 HB3 0.23 0.32 0.16 -0.04 3.93 4.60 1a0hE1 THR 497 H 0.11 0.59 0.03 -0.55 8.28 8.46 1a0hE1 THR 497 HA 0.08 0.13 0.75 -0.75 4.39 4.60 1a0hE1 THR 497 HB 0.15 0.07 -0.06 -0.04 4.32 4.45 1a0hE1 THR 497 HG23 0.18 0.03 -0.12 -0.04 1.22 1.27 1a0hE1 ARG 498 H 0.04 0.11 0.14 -0.55 8.46 8.19 1a0hE1 ARG 498 HA 0.00 0.12 0.37 -0.75 4.34 4.08 1a0hE1 ARG 498 HB2 0.01 0.02 0.10 -0.04 1.90 1.98 1a0hE1 ARG 498 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.78 1a0hE1 ARG 498 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.50 1a0hE1 ARG 498 HG3 -0.02 0.01 0.07 -0.04 1.67 1.70 1a0hE1 ARG 498 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1a0hE1 ARG 498 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1a0hE1 ILE 499 H -0.01 -0.02 -0.19 -0.55 8.25 7.48 1a0hE1 ILE 499 HA -0.19 -0.01 0.33 -0.75 4.18 3.56 1a0hE1 ILE 499 HB -0.15 -0.01 0.01 -0.04 1.89 1.70 1a0hE1 ILE 499 HG12 -0.22 0.07 0.00 -0.04 1.49 1.31 1a0hE1 ILE 499 HG13 -0.08 -0.10 0.03 -0.04 1.21 1.01 1a0hE1 ILE 499 HG23 -0.88 0.03 -0.09 -0.04 0.93 -0.04 1a0hE1 ILE 499 HD13 0.07 -0.00 -0.02 -0.04 0.88 0.89 1a0hE1 ARG 500 H -0.15 0.05 0.20 -0.55 8.46 8.00 1a0hE1 ARG 500 HA -0.05 0.08 0.42 -0.75 4.34 4.05 1a0hE1 ARG 500 HB2 -0.08 0.04 0.12 -0.04 1.90 1.94 1a0hE1 ARG 500 HB3 -0.13 -0.10 0.10 -0.04 1.80 1.63 1a0hE1 ARG 500 HG2 -0.05 0.01 -0.63 -0.04 1.67 0.96 1a0hE1 ARG 500 HG3 -0.04 0.04 -0.05 -0.04 1.67 1.58 1a0hE1 ARG 500 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 1a0hE1 ARG 500 HD3 -0.07 0.02 -0.03 -0.04 3.22 3.09 1a0hE1 ILE 501 H 0.02 0.17 0.19 -0.55 8.25 8.07 1a0hE1 ILE 501 HA 0.09 0.11 0.75 -0.75 4.18 4.38 1a0hE1 ILE 501 HB 0.32 -0.03 -0.08 -0.04 1.89 2.06 1a0hE1 ILE 501 HG12 0.11 0.08 0.05 -0.04 1.49 1.69 1a0hE1 ILE 501 HG13 0.10 -0.06 -0.00 -0.04 1.21 1.21 1a0hE1 ILE 501 HG23 0.05 0.07 -0.14 -0.04 0.93 0.87 1a0hE1 ILE 501 HD13 0.21 -0.00 -0.13 -0.04 0.88 0.92 1a0hE1 THR 502 H 0.15 0.11 0.04 -0.55 8.28 8.03 1a0hE1 THR 502 HA 0.04 0.22 0.63 -0.75 4.39 4.53 1a0hE1 THR 502 HB 0.08 -0.02 -0.10 -0.04 4.32 4.24 1a0hE1 THR 502 HG23 0.00 -0.03 0.07 -0.04 1.22 1.23 1a0hE1 ASP 503 H 0.03 0.14 0.14 -0.55 8.40 8.16 1a0hE1 ASP 503 HA 0.06 0.11 0.47 -0.75 4.63 4.51 1a0hE1 ASP 503 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1a0hE1 ASP 503 HB3 0.00 -0.08 0.18 -0.04 2.70 2.77 1a0hE1 ASN 504 H 0.04 0.01 -0.18 -0.55 8.53 7.86 1a0hE1 ASN 504 HA 0.11 0.26 0.94 -0.75 4.76 5.32 1a0hE1 ASN 504 HB2 0.07 -0.11 0.23 -0.04 2.88 3.03 1a0hE1 ASN 504 HB3 -0.01 0.07 0.07 -0.04 2.79 2.88 1a0hE1 ASN 504 HD21 -0.05 0.03 -0.00 -0.04 7.03 6.96 1a0hE1 ASN 504 HD22 -0.07 0.07 -0.07 -0.04 7.74 7.63 1a0hE1 MET 505 H 0.30 0.78 0.01 -0.55 8.47 9.01 1a0hE1 MET 505 HA 0.28 0.19 0.65 -0.75 4.52 4.89 1a0hE1 MET 505 HB2 0.25 -0.18 -0.40 -0.04 2.15 1.79 1a0hE1 MET 505 HB3 0.39 0.08 -0.07 -0.04 2.03 2.38 1a0hE1 MET 505 HG2 0.56 -0.02 -0.02 -0.04 2.63 3.11 1a0hE1 MET 505 HG3 0.39 -0.01 0.01 -0.04 2.56 2.91 1a0hE1 MET 505 HE3 0.04 0.05 -0.04 -0.04 2.10 2.11 1a0hE1 PHE 506 H -0.06 0.31 0.26 -0.55 8.34 8.29 1a0hE1 PHE 506 HA -0.05 0.09 0.57 -0.75 4.62 4.47 1a0hE1 PHE 506 HB2 -0.12 0.04 0.07 -0.04 3.15 3.10 1a0hE1 PHE 506 HB3 -0.03 0.04 -0.12 -0.04 3.06 2.92 1a0hE1 PHE 506 HD2 -0.19 0.02 -0.36 -0.04 7.28 6.70 1a0hE1 PHE 506 HE2 -0.76 0.06 -0.20 -0.04 7.38 6.43 1a0hE1 PHE 506 HZ -0.89 -0.06 -0.24 -0.04 7.32 6.08 1a0hE1 CYS 507 H -0.27 0.15 0.13 -0.55 8.50 7.96 1a0hE1 CYS 507 HA -0.66 0.33 1.19 -0.75 4.58 4.69 1a0hE1 CYS 507 HB2 -0.88 0.20 -0.15 -0.04 2.97 2.10 1a0hE1 CYS 507 HB3 -2.41 -0.09 -0.12 -0.04 2.97 0.31 1a0hE1 ALA 508 H -0.09 0.54 0.23 -0.55 8.40 8.53 1a0hE1 ALA 508 HA 0.05 0.14 0.80 -0.75 4.34 4.58 1a0hE1 ALA 508 HB3 0.14 -0.02 -0.29 -0.04 1.41 1.19 1a0hE1 GLY 509 H 0.09 0.76 0.26 -0.55 8.43 8.99 1a0hE1 GLY 509 HA2 0.08 0.03 0.40 -0.51 4.01 4.02 1a0hE1 GLY 509 HA3 0.05 0.03 0.48 -0.51 4.01 4.07 1a0hE1 TYR 510 H 0.25 0.17 0.19 -0.55 8.29 8.35 1a0hE1 TYR 510 HA 0.06 0.10 0.73 -0.75 4.56 4.70 1a0hE1 TYR 510 HB2 -0.02 0.12 0.21 -0.04 3.06 3.33 1a0hE1 TYR 510 HB3 0.01 -0.12 0.15 -0.04 2.98 2.97 1a0hE1 TYR 510 HD2 0.02 -0.09 0.01 -0.04 7.15 7.06 1a0hE1 TYR 510 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 1a0hE1 LYS 511 H 0.17 0.06 0.16 -0.55 8.42 8.26 1a0hE1 LYS 511 HA 0.08 0.21 0.67 -0.75 4.32 4.53 1a0hE1 LYS 511 HB2 0.11 -0.09 0.12 -0.04 1.87 1.97 1a0hE1 LYS 511 HB3 0.12 -0.02 0.08 -0.04 1.79 1.93 1a0hE1 LYS 511 HG2 0.14 -0.01 0.03 -0.04 1.46 1.58 1a0hE1 LYS 511 HG3 0.38 0.09 -0.02 -0.04 1.46 1.86 1a0hE1 LYS 511 HD2 0.17 0.07 -0.02 -0.04 1.69 1.87 1a0hE1 LYS 511 HD3 0.13 -0.03 0.09 -0.04 1.68 1.82 1a0hE1 LYS 511 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 1a0hE1 LYS 511 HE3 0.06 -0.03 0.04 -0.04 2.99 3.02 1a0hE1 PRO 512 HA 0.00 0.08 0.29 -0.51 4.44 4.30 1a0hE1 PRO 512 HB2 0.04 0.01 0.00 -0.04 2.28 2.28 1a0hE1 PRO 512 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 1a0hE1 PRO 512 HG2 0.06 0.09 0.05 -0.04 2.03 2.19 1a0hE1 PRO 512 HG3 0.01 -0.03 0.06 -0.04 2.03 2.03 1a0hE1 PRO 512 HD2 0.11 0.09 0.17 -0.04 3.68 4.01 1a0hE1 PRO 512 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 1a0hE1 GLY 513 H 0.05 -0.00 -0.30 -0.55 8.43 7.63 1a0hE1 GLY 513 HA2 0.02 0.17 0.73 -0.51 4.01 4.42 1a0hE1 GLY 513 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1a0hE1 GLU 514 H 0.06 -0.02 -0.01 -0.55 8.60 8.09 1a0hE1 GLU 514 HA 0.06 0.01 0.26 -0.75 4.29 3.86 1a0hE1 GLU 514 HB2 0.16 0.12 0.08 -0.04 2.09 2.41 1a0hE1 GLU 514 HB3 0.20 0.05 0.07 -0.04 1.99 2.27 1a0hE1 GLU 514 HG2 0.10 0.04 0.11 -0.04 2.34 2.55 1a0hE1 GLU 514 HG3 0.10 -0.12 0.12 -0.04 2.34 2.40 1a0hE1 GLY 515 H -0.00 0.17 -0.33 -0.55 8.43 7.73 1a0hE1 GLY 515 HA2 -0.04 0.00 0.30 -0.51 4.01 3.76 1a0hE1 GLY 515 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 1a0hE1 LYS 516 H -0.22 0.16 -0.17 -0.55 8.42 7.63 1a0hE1 LYS 516 HA -0.29 0.12 0.83 -0.75 4.32 4.23 1a0hE1 LYS 516 HB2 -1.95 -0.07 0.10 -0.04 1.87 -0.09 1a0hE1 LYS 516 HB3 -0.76 0.08 0.10 -0.04 1.79 1.17 1a0hE1 LYS 516 HG2 -0.17 0.21 -0.30 -0.04 1.46 1.15 1a0hE1 LYS 516 HG3 -0.13 0.01 -0.18 -0.04 1.46 1.11 1a0hE1 LYS 516 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1a0hE1 LYS 516 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1a0hE1 LYS 516 HE2 -0.19 0.06 0.09 -0.04 2.99 2.91 1a0hE1 LYS 516 HE3 -0.07 -0.02 0.05 -0.04 2.99 2.91 1a0hE1 ARG 517 H -0.19 0.10 0.08 -0.55 8.46 7.90 1a0hE1 ARG 517 HA -0.09 0.12 0.71 -0.75 4.34 4.34 1a0hE1 ARG 517 HB2 -0.05 0.04 -0.07 -0.04 1.90 1.78 1a0hE1 ARG 517 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.79 1a0hE1 ARG 517 HG2 -0.08 -0.06 -0.06 -0.04 1.67 1.42 1a0hE1 ARG 517 HG3 -0.06 0.01 0.01 -0.04 1.67 1.59 1a0hE1 ARG 517 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 1a0hE1 ARG 517 HD3 -0.03 0.03 -0.00 -0.04 3.22 3.17 1a0hE1 GLY 518 H 0.01 0.04 0.05 -0.55 8.43 7.99 1a0hE1 GLY 518 HA2 0.03 0.26 0.31 -0.51 4.01 4.11 1a0hE1 GLY 518 HA3 0.09 0.21 0.68 -0.51 4.01 4.47 1a0hE1 ASP 519 H 0.06 0.54 0.17 -0.55 8.40 8.62 1a0hE1 ASP 519 HA 0.11 0.05 0.34 -0.75 4.63 4.37 1a0hE1 ASP 519 HB2 0.05 0.31 -0.13 -0.04 2.71 2.89 1a0hE1 ASP 519 HB3 0.04 -0.10 -0.25 -0.04 2.70 2.34 1a0hE1 ALA 520 H 0.11 0.13 0.08 -0.55 8.40 8.18 1a0hE1 ALA 520 HA 0.08 0.13 0.54 -0.75 4.34 4.34 1a0hE1 ALA 520 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 1a0hE1 CYS 521 H 0.07 0.31 0.05 -0.55 8.50 8.38 1a0hE1 CYS 521 HA 0.08 0.11 0.69 -0.75 4.58 4.70 1a0hE1 CYS 521 HB2 0.07 -0.02 -0.14 -0.04 2.97 2.84 1a0hE1 CYS 521 HB3 0.09 0.36 -0.14 -0.04 2.97 3.24 1a0hE1 GLU 522 H 0.13 0.18 0.04 -0.55 8.60 8.40 1a0hE1 GLU 522 HA 0.16 -0.03 0.37 -0.75 4.29 4.04 1a0hE1 GLU 522 HB2 0.18 0.04 0.13 -0.04 2.09 2.40 1a0hE1 GLU 522 HB3 0.18 0.04 -0.10 -0.04 1.99 2.07 1a0hE1 GLU 522 HG2 0.22 0.02 0.01 -0.04 2.34 2.54 1a0hE1 GLU 522 HG3 0.18 -0.02 0.03 -0.04 2.34 2.49 1a0hE1 GLY 523 H 0.18 0.07 0.22 -0.55 8.43 8.36 1a0hE1 GLY 523 HA2 0.14 0.16 0.40 -0.51 4.01 4.19 1a0hE1 GLY 523 HA3 0.12 0.22 0.97 -0.51 4.01 4.82 1a0hE1 ASP 524 H 0.13 0.37 0.05 -0.55 8.40 8.41 1a0hE1 ASP 524 HA 0.10 0.10 0.78 -0.75 4.63 4.85 1a0hE1 ASP 524 HB2 0.10 0.16 0.01 -0.04 2.71 2.94 1a0hE1 ASP 524 HB3 0.09 -0.07 -0.02 -0.04 2.70 2.66 1a0hE1 SER 525 H 0.16 -0.02 -0.04 -0.55 8.46 8.01 1a0hE1 SER 525 HA 0.15 0.05 0.36 -0.75 4.49 4.30 1a0hE1 SER 525 HB2 0.12 -0.00 0.08 -0.04 3.95 4.11 1a0hE1 SER 525 HB3 -0.08 -0.01 -0.07 -0.04 3.93 3.74 1a0hE1 GLY 526 H 0.12 0.25 0.28 -0.55 8.43 8.53 1a0hE1 GLY 526 HA2 0.08 -0.29 0.50 -0.51 4.01 3.79 1a0hE1 GLY 526 HA3 0.08 0.45 0.80 -0.51 4.01 4.82 1a0hE1 GLY 527 H 0.10 0.44 -0.18 -0.55 8.43 8.25 1a0hE1 GLY 527 HA2 0.08 0.02 0.52 -0.51 4.01 4.12 1a0hE1 GLY 527 HA3 0.04 0.25 0.45 -0.51 4.01 4.25 1a0hE1 PRO 528 HA 0.19 0.13 0.66 -0.51 4.44 4.91 1a0hE1 PRO 528 HB2 0.21 0.00 -0.15 -0.04 2.28 2.31 1a0hE1 PRO 528 HB3 0.19 0.05 0.03 -0.04 2.02 2.26 1a0hE1 PRO 528 HG2 0.20 -0.02 0.02 -0.04 2.03 2.19 1a0hE1 PRO 528 HG3 0.43 0.03 -0.03 -0.04 2.03 2.42 1a0hE1 PRO 528 HD2 0.06 0.07 0.27 -0.04 3.68 4.05 1a0hE1 PRO 528 HD3 0.16 0.21 0.02 -0.04 3.65 4.00 1a0hE1 PHE 529 H 0.29 0.21 0.00 -0.55 8.34 8.29 1a0hE1 PHE 529 HA -0.03 0.46 0.88 -0.75 4.62 5.18 1a0hE1 PHE 529 HB2 -0.38 -0.00 -0.11 -0.04 3.15 2.62 1a0hE1 PHE 529 HB3 0.05 -0.23 0.10 -0.04 3.06 2.94 1a0hE1 PHE 529 HD2 -0.41 -0.10 -0.28 -0.04 7.28 6.44 1a0hE1 PHE 529 HE2 -0.08 0.01 -0.27 -0.04 7.38 6.99 1a0hE1 PHE 529 HZ 0.02 0.09 -0.28 -0.04 7.32 7.10 1a0hE1 VAL 530 H -0.16 0.48 0.20 -0.55 8.24 8.21 1a0hE1 VAL 530 HA 0.24 0.09 1.29 -0.75 4.13 5.00 1a0hE1 VAL 530 HB 0.47 0.09 -0.06 -0.04 2.12 2.58 1a0hE1 VAL 530 HG13 0.19 -0.03 -0.39 -0.04 0.97 0.70 1a0hE1 VAL 530 HG23 0.20 -0.00 -0.10 -0.04 0.95 1.01 1a0hE1 MET 531 H 0.27 0.39 0.36 -0.55 8.47 8.94 1a0hE1 MET 531 HA 0.22 0.19 1.06 -0.75 4.52 5.24 1a0hE1 MET 531 HB2 0.08 -0.08 0.03 -0.04 2.15 2.14 1a0hE1 MET 531 HB3 0.02 0.10 0.21 -0.04 2.03 2.32 1a0hE1 MET 531 HG2 0.14 0.38 0.11 -0.04 2.63 3.21 1a0hE1 MET 531 HG3 0.22 -0.19 -0.23 -0.04 2.56 2.31 1a0hE1 MET 531 HE3 0.13 0.09 0.04 -0.04 2.10 2.31 1a0hE1 LYS 532 H -0.23 0.22 0.22 -0.55 8.42 8.07 1a0hE1 LYS 532 HA -0.78 0.21 0.89 -0.75 4.32 3.89 1a0hE1 LYS 532 HB2 -2.08 -0.04 -0.04 -0.04 1.87 -0.33 1a0hE1 LYS 532 HB3 -0.65 -0.01 0.03 -0.04 1.79 1.12 1a0hE1 LYS 532 HG2 -0.66 0.07 -0.06 -0.04 1.46 0.77 1a0hE1 LYS 532 HG3 -1.77 0.01 -0.21 -0.04 1.46 -0.54 1a0hE1 LYS 532 HD2 -0.71 -0.01 -0.08 -0.04 1.69 0.86 1a0hE1 LYS 532 HD3 -0.48 -0.04 -0.05 -0.04 1.68 1.07 1a0hE1 LYS 532 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 1a0hE1 LYS 532 HE3 -0.25 -0.01 -0.03 -0.04 2.99 2.66 1a0hE1 SER 533 H -0.24 0.50 0.25 -0.55 8.46 8.42 1a0hE1 SER 533 HA -0.13 0.19 0.88 -0.75 4.49 4.67 1a0hE1 SER 533 HB2 0.18 -0.02 0.06 -0.04 3.95 4.13 1a0hE1 SER 533 HB3 0.05 0.03 0.17 -0.04 3.93 4.14 1a0hE1 PRO 534 HA -0.32 0.13 0.60 -0.51 4.44 4.34 1a0hE1 PRO 534 HB2 -0.57 0.01 0.09 -0.04 2.28 1.76 1a0hE1 PRO 534 HB3 -0.43 0.06 0.09 -0.04 2.02 1.70 1a0hE1 PRO 534 HG2 -2.37 -0.01 -0.13 -0.04 2.03 -0.52 1a0hE1 PRO 534 HG3 -0.69 0.07 0.03 -0.04 2.03 1.40 1a0hE1 PRO 534 HD2 -0.20 0.02 0.24 -0.04 3.68 3.69 1a0hE1 PRO 534 HD3 -0.30 0.24 0.22 -0.04 3.65 3.76 1a0hE1 TYR 535 H -0.19 0.20 -0.10 -0.55 8.29 7.65 1a0hE1 TYR 535 HA -0.05 0.17 0.61 -0.75 4.56 4.53 1a0hE1 TYR 535 HB2 -0.04 -0.01 -0.04 -0.04 3.06 2.93 1a0hE1 TYR 535 HB3 -0.04 0.03 0.11 -0.04 2.98 3.04 1a0hE1 TYR 535 HD2 -0.07 -0.01 0.00 -0.04 7.15 7.04 1a0hE1 TYR 535 HE2 -0.10 0.03 -0.02 -0.04 6.85 6.72 1a0hE1 ASN 536 H 0.06 0.17 0.04 -0.55 8.53 8.25 1a0hE1 ASN 536 HA 0.01 0.06 0.23 -0.75 4.76 4.30 1a0hE1 ASN 536 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 1a0hE1 ASN 536 HB3 0.07 -0.05 -0.06 -0.04 2.79 2.70 1a0hE1 ASN 536 HD21 0.28 -0.06 -0.13 -0.04 7.03 7.09 1a0hE1 ASN 536 HD22 0.15 0.46 -0.59 -0.04 7.74 7.71 1a0hE1 ASN 537 H -0.07 0.04 -0.83 -0.55 8.53 7.12 1a0hE1 ASN 537 HA -0.17 0.15 0.41 -0.75 4.76 4.40 1a0hE1 ASN 537 HB2 -0.20 -0.03 0.16 -0.04 2.88 2.76 1a0hE1 ASN 537 HB3 -0.17 0.11 0.11 -0.04 2.79 2.79 1a0hE1 ASN 537 HD21 -0.04 -0.04 -0.12 -0.04 7.03 6.79 1a0hE1 ASN 537 HD22 -0.06 0.12 0.03 -0.04 7.74 7.79 1a0hE1 ARG 538 H -0.07 0.02 -0.15 -0.55 8.46 7.71 1a0hE1 ARG 538 HA -0.09 0.19 0.82 -0.75 4.34 4.51 1a0hE1 ARG 538 HB2 -0.27 -0.09 -0.09 -0.04 1.90 1.41 1a0hE1 ARG 538 HB3 -0.18 0.01 0.12 -0.04 1.80 1.71 1a0hE1 ARG 538 HG2 -0.05 0.18 -0.02 -0.04 1.67 1.74 1a0hE1 ARG 538 HG3 -0.02 -0.09 -0.04 -0.04 1.67 1.48 1a0hE1 ARG 538 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 1a0hE1 ARG 538 HD3 -0.15 -0.02 -0.01 -0.04 3.22 3.00 1a0hE1 TRP 539 H 0.05 0.19 0.18 -0.55 7.97 7.85 1a0hE1 TRP 539 HA 0.02 0.23 0.94 -0.75 4.62 5.06 1a0hE1 TRP 539 HB2 -0.29 0.00 0.17 -0.04 3.23 3.07 1a0hE1 TRP 539 HB3 -0.07 0.01 -0.02 -0.04 3.23 3.10 1a0hE1 TRP 539 HD1 0.20 0.01 0.01 -0.04 7.22 7.40 1a0hE1 TRP 539 HE1 0.10 0.02 -0.04 -0.04 10.20 10.24 1a0hE1 TRP 539 HE3 0.14 0.11 -0.33 -0.04 7.59 7.47 1a0hE1 TRP 539 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.37 1a0hE1 TRP 539 HZ3 0.02 0.05 -0.25 -0.04 7.13 6.91 1a0hE1 TRP 539 HH2 0.00 -0.02 -0.09 -0.04 7.19 7.05 1a0hE1 TYR 540 H 0.32 0.68 0.32 -0.55 8.29 9.06 1a0hE1 TYR 540 HA -0.03 0.22 1.00 -0.75 4.56 5.00 1a0hE1 TYR 540 HB2 0.02 -0.01 -0.05 -0.04 3.06 2.98 1a0hE1 TYR 540 HB3 0.03 -0.00 -0.21 -0.04 2.98 2.76 1a0hE1 TYR 540 HD2 -0.02 0.05 -0.63 -0.04 7.15 6.50 1a0hE1 TYR 540 HE2 -0.01 0.08 -0.11 -0.04 6.85 6.77 1a0hE1 GLN 541 H 0.14 0.91 0.31 -0.55 8.47 9.28 1a0hE1 GLN 541 HA 0.18 0.13 0.93 -0.75 4.36 4.86 1a0hE1 GLN 541 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.09 1a0hE1 GLN 541 HB3 0.10 -0.02 0.13 -0.04 2.02 2.18 1a0hE1 GLN 541 HG2 0.19 0.08 -0.04 -0.04 2.40 2.59 1a0hE1 GLN 541 HG3 0.17 -0.06 -0.06 -0.04 2.39 2.40 1a0hE1 GLN 541 HE21 0.10 -0.01 -0.07 -0.04 6.97 6.95 1a0hE1 GLN 541 HE22 0.05 0.01 -0.10 -0.04 7.69 7.60 1a0hE1 MET 542 H 0.24 0.40 0.39 -0.55 8.47 8.95 1a0hE1 MET 542 HA 0.07 0.02 0.66 -0.75 4.52 4.51 1a0hE1 MET 542 HB2 0.23 0.09 0.02 -0.04 2.15 2.45 1a0hE1 MET 542 HB3 -0.29 -0.04 -0.02 -0.04 2.03 1.64 1a0hE1 MET 542 HG2 0.14 0.02 -0.03 -0.04 2.63 2.72 1a0hE1 MET 542 HG3 -0.04 0.03 -0.09 -0.04 2.56 2.42 1a0hE1 MET 542 HE3 -0.15 -0.01 -0.11 -0.04 2.10 1.78 1a0hE1 GLY 543 H 0.33 0.35 0.19 -0.55 8.43 8.76 1a0hE1 GLY 543 HA2 0.37 0.21 0.94 -0.51 4.01 5.03 1a0hE1 GLY 543 HA3 0.48 -0.01 0.33 -0.51 4.01 4.30 1a0hE1 ILE 544 H 0.26 0.23 0.23 -0.55 8.25 8.42 1a0hE1 ILE 544 HA 0.22 0.25 0.60 -0.75 4.18 4.49 1a0hE1 ILE 544 HB 0.17 -0.14 0.08 -0.04 1.89 1.96 1a0hE1 ILE 544 HG12 0.17 0.20 -0.04 -0.04 1.49 1.79 1a0hE1 ILE 544 HG13 0.19 -0.13 -0.56 -0.04 1.21 0.66 1a0hE1 ILE 544 HG23 0.13 0.08 -0.11 -0.04 0.93 0.99 1a0hE1 ILE 544 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 1a0hE1 VAL 545 H 0.24 0.57 0.09 -0.55 8.24 8.59 1a0hE1 VAL 545 HA 0.30 0.06 0.53 -0.75 4.13 4.26 1a0hE1 VAL 545 HB 0.17 -0.21 0.08 -0.04 2.12 2.11 1a0hE1 VAL 545 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 1a0hE1 VAL 545 HG23 0.27 0.19 -0.07 -0.04 0.95 1.30 1a0hE1 SER 546 H -0.08 0.39 0.43 -0.55 8.46 8.66 1a0hE1 SER 546 HA 0.33 0.12 1.01 -0.75 4.49 5.19 1a0hE1 SER 546 HB2 0.22 -0.09 0.06 -0.04 3.95 4.10 1a0hE1 SER 546 HB3 0.24 0.00 0.09 -0.04 3.93 4.22 1a0hE1 TRP 547 H -0.08 0.24 0.22 -0.55 7.97 7.80 1a0hE1 TRP 547 HA -0.07 0.25 0.96 -0.75 4.62 5.01 1a0hE1 TRP 547 HB2 -0.11 -0.06 0.13 -0.04 3.23 3.15 1a0hE1 TRP 547 HB3 -0.15 0.04 -0.14 -0.04 3.23 2.93 1a0hE1 TRP 547 HD1 -0.02 -0.11 -0.07 -0.04 7.22 6.98 1a0hE1 TRP 547 HE1 -0.02 -0.07 -0.09 -0.04 10.20 9.98 1a0hE1 TRP 547 HE3 -0.12 -0.03 -0.12 -0.04 7.59 7.28 1a0hE1 TRP 547 HZ2 -0.85 -0.06 -0.14 -0.04 7.44 6.35 1a0hE1 TRP 547 HZ3 -0.26 -0.03 -0.10 -0.04 7.13 6.70 1a0hE1 TRP 547 HH2 -0.85 0.15 -0.15 -0.04 7.19 6.30 1a0hE1 GLY 548 H 0.35 0.29 0.19 -0.55 8.43 8.72 1a0hE1 GLY 548 HA2 -0.08 0.06 0.38 -0.51 4.01 3.86 1a0hE1 GLY 548 HA3 -0.03 0.13 0.41 -0.51 4.01 4.01 1a0hE1 GLU 549 H 0.07 0.19 -0.00 -0.55 8.60 8.31 1a0hE1 GLU 549 HA 0.11 0.16 0.98 -0.75 4.29 4.79 1a0hE1 GLU 549 HB2 0.10 0.02 0.13 -0.04 2.09 2.30 1a0hE1 GLU 549 HB3 0.08 0.03 0.03 -0.04 1.99 2.08 1a0hE1 GLU 549 HG2 0.11 0.02 -0.02 -0.04 2.34 2.41 1a0hE1 GLU 549 HG3 0.21 -0.04 -0.32 -0.04 2.34 2.14 1a0hE1 GLY 550 H 0.08 0.20 0.07 -0.55 8.43 8.23 1a0hE1 GLY 550 HA2 0.05 0.05 0.27 -0.51 4.01 3.87 1a0hE1 GLY 550 HA3 0.04 0.09 0.61 -0.51 4.01 4.23 1a0hE1 CYS 551 H 0.03 0.28 -0.06 -0.55 8.50 8.20 1a0hE1 CYS 551 HA 0.04 0.10 0.42 -0.75 4.58 4.37 1a0hE1 CYS 551 HB2 0.06 -0.10 -0.11 -0.04 2.97 2.78 1a0hE1 CYS 551 HB3 0.05 0.11 -0.17 -0.04 2.97 2.92 1a0hE1 ASP 552 H 0.01 0.17 -0.08 -0.55 8.40 7.95 1a0hE1 ASP 552 HA -0.01 0.09 0.17 -0.75 4.63 4.13 1a0hE1 ASP 552 HB2 0.02 0.00 -0.23 -0.04 2.71 2.46 1a0hE1 ASP 552 HB3 0.01 0.14 -0.08 -0.04 2.70 2.72 1a0hE1 ARG 553 H -0.02 0.10 -0.16 -0.55 8.46 7.83 1a0hE1 ARG 553 HA -0.01 0.13 0.67 -0.75 4.34 4.38 1a0hE1 ARG 553 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.81 1a0hE1 ARG 553 HB3 0.00 0.07 -0.03 -0.04 1.80 1.81 1a0hE1 ARG 553 HG2 0.01 -0.19 -0.28 -0.04 1.67 1.17 1a0hE1 ARG 553 HG3 0.02 0.26 0.03 -0.04 1.67 1.93 1a0hE1 ARG 553 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1a0hE1 ARG 553 HD3 0.00 0.05 -0.10 -0.04 3.22 3.13 1a0hE1 ASP 554 H -0.02 0.15 0.13 -0.55 8.40 8.11 1a0hE1 ASP 554 HA -0.07 0.08 0.55 -0.75 4.63 4.44 1a0hE1 ASP 554 HB2 -0.02 0.01 0.02 -0.04 2.71 2.68 1a0hE1 ASP 554 HB3 -0.03 0.04 0.07 -0.04 2.70 2.74 1a0hE1 GLY 555 H -0.12 0.20 0.19 -0.55 8.43 8.16 1a0hE1 GLY 555 HA2 0.05 -0.04 0.30 -0.51 4.01 3.81 1a0hE1 GLY 555 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 1a0hE1 LYS 556 H -0.11 0.39 -0.02 -0.55 8.42 8.13 1a0hE1 LYS 556 HA 0.20 0.23 0.88 -0.75 4.32 4.88 1a0hE1 LYS 556 HB2 0.00 -0.03 -0.06 -0.04 1.87 1.74 1a0hE1 LYS 556 HB3 0.08 -0.07 0.06 -0.04 1.79 1.82 1a0hE1 LYS 556 HG2 0.03 -0.05 -0.45 -0.04 1.46 0.95 1a0hE1 LYS 556 HG3 0.04 0.02 -0.08 -0.04 1.46 1.40 1a0hE1 LYS 556 HD2 0.12 0.19 0.06 -0.04 1.69 2.02 1a0hE1 LYS 556 HD3 0.07 -0.02 -0.12 -0.04 1.68 1.57 1a0hE1 LYS 556 HE2 0.07 -0.07 0.01 -0.04 2.99 2.96 1a0hE1 LYS 556 HE3 0.11 -0.10 0.03 -0.04 2.99 2.99 1a0hE1 TYR 557 H 0.29 0.23 0.10 -0.55 8.29 8.36 1a0hE1 TYR 557 HA -0.05 0.18 0.69 -0.75 4.56 4.62 1a0hE1 TYR 557 HB2 -0.20 -0.04 -0.10 -0.04 3.06 2.68 1a0hE1 TYR 557 HB3 -0.19 0.01 -0.16 -0.04 2.98 2.60 1a0hE1 TYR 557 HD2 -0.02 -0.04 -0.40 -0.04 7.15 6.65 1a0hE1 TYR 557 HE2 0.01 0.04 -0.35 -0.04 6.85 6.51 1a0hE1 GLY 558 H -0.05 0.27 0.16 -0.55 8.43 8.27 1a0hE1 GLY 558 HA2 -0.26 0.10 0.73 -0.51 4.01 4.07 1a0hE1 GLY 558 HA3 -0.27 0.04 0.42 -0.51 4.01 3.69 1a0hE1 PHE 559 H -0.67 0.54 0.33 -0.55 8.34 7.99 1a0hE1 PHE 559 HA -0.68 0.19 0.82 -0.75 4.62 4.20 1a0hE1 PHE 559 HB2 -2.61 0.00 0.02 -0.04 3.15 0.52 1a0hE1 PHE 559 HB3 -0.81 -0.05 -0.05 -0.04 3.06 2.11 1a0hE1 PHE 559 HD2 -0.55 0.01 -0.16 -0.04 7.28 6.55 1a0hE1 PHE 559 HE2 -0.09 0.00 -0.13 -0.04 7.38 7.12 1a0hE1 PHE 559 HZ -0.06 0.07 -0.18 -0.04 7.32 7.11 1a0hE1 TYR 560 H -0.53 0.34 0.27 -0.55 8.29 7.82 1a0hE1 TYR 560 HA -0.14 0.16 1.10 -0.75 4.56 4.92 1a0hE1 TYR 560 HB2 -1.85 0.06 -0.01 -0.04 3.06 1.22 1a0hE1 TYR 560 HB3 -0.31 -0.17 0.01 -0.04 2.98 2.46 1a0hE1 TYR 560 HD2 -0.63 0.10 -0.23 -0.04 7.15 6.35 1a0hE1 TYR 560 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.63 1a0hE1 THR 561 H 0.16 0.57 0.33 -0.55 8.28 8.78 1a0hE1 THR 561 HA 0.20 0.09 0.48 -0.75 4.39 4.40 1a0hE1 THR 561 HB 0.19 -0.07 0.11 -0.04 4.32 4.51 1a0hE1 THR 561 HG23 0.13 -0.02 -0.38 -0.04 1.22 0.91 1a0hE1 HIS 562 H 0.33 0.27 -0.16 -0.55 8.41 8.30 1a0hE1 HIS 562 HA 0.36 0.28 0.61 -0.75 4.63 5.13 1a0hE1 HIS 562 HB2 0.27 0.08 -0.10 -0.04 3.26 3.46 1a0hE1 HIS 562 HB3 0.14 -0.11 0.16 -0.04 3.20 3.35 1a0hE1 HIS 562 HD2 0.12 0.18 0.08 -0.04 6.97 7.30 1a0hE1 HIS 562 HE1 0.20 -0.01 -0.03 -0.04 7.75 7.87 1a0hE1 VAL 563 H 0.27 0.49 -0.07 -0.55 8.24 8.39 1a0hE1 VAL 563 HA 0.17 -0.03 0.11 -0.75 4.13 3.63 1a0hE1 VAL 563 HB 0.20 0.12 -0.12 -0.04 2.12 2.28 1a0hE1 VAL 563 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 1a0hE1 VAL 563 HG23 0.20 0.02 -0.28 -0.04 0.95 0.85 1a0hE1 PHE 564 H 0.40 0.23 -0.23 -0.55 8.34 8.19 1a0hE1 PHE 564 HA 0.11 0.11 0.40 -0.75 4.62 4.48 1a0hE1 PHE 564 HB2 0.10 0.03 0.03 -0.04 3.15 3.27 1a0hE1 PHE 564 HB3 0.35 0.01 0.03 -0.04 3.06 3.41 1a0hE1 PHE 564 HD2 0.04 0.09 -0.15 -0.04 7.28 7.22 1a0hE1 PHE 564 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.23 1a0hE1 PHE 564 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1a0hE1 ARG 565 H 0.09 0.30 -0.10 -0.55 8.46 8.21 1a0hE1 ARG 565 HA -0.46 0.05 0.44 -0.75 4.34 3.62 1a0hE1 ARG 565 HB2 -0.22 0.10 0.11 -0.04 1.90 1.84 1a0hE1 ARG 565 HB3 -0.17 -0.04 0.06 -0.04 1.80 1.61 1a0hE1 ARG 565 HG2 -0.20 -0.02 0.02 -0.04 1.67 1.42 1a0hE1 ARG 565 HG3 -0.89 0.03 0.04 -0.04 1.67 0.82 1a0hE1 ARG 565 HD2 -0.14 -0.06 -0.02 -0.04 3.22 2.96 1a0hE1 ARG 565 HD3 -0.10 0.00 0.01 -0.04 3.22 3.09 1a0hE1 LEU 566 H -0.01 0.41 -0.46 -0.55 8.37 7.76 1a0hE1 LEU 566 HA 0.01 0.13 0.84 -0.75 4.35 4.57 1a0hE1 LEU 566 HB2 0.07 0.14 -0.04 -0.04 1.64 1.77 1a0hE1 LEU 566 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1a0hE1 LEU 566 HG -0.00 0.02 -0.22 -0.04 1.64 1.39 1a0hE1 LEU 566 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1a0hE1 LEU 566 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.63 1a0hE1 LYS 567 H -0.14 0.51 -0.28 -0.55 8.42 7.96 1a0hE1 LYS 567 HA 0.06 0.02 0.27 -0.75 4.32 3.92 1a0hE1 LYS 567 HB2 -0.01 0.05 0.20 -0.04 1.87 2.07 1a0hE1 LYS 567 HB3 -0.22 0.05 0.18 -0.04 1.79 1.76 1a0hE1 LYS 567 HG2 0.00 -0.06 -0.25 -0.04 1.46 1.11 1a0hE1 LYS 567 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 1a0hE1 LYS 567 HD2 0.15 0.18 0.05 -0.04 1.69 2.03 1a0hE1 LYS 567 HD3 0.05 -0.08 0.01 -0.04 1.68 1.62 1a0hE1 LYS 567 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.92 1a0hE1 LYS 567 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1a0hE1 LYS 568 H -0.05 0.18 -0.26 -0.55 8.42 7.73 1a0hE1 LYS 568 HA 0.00 0.07 0.38 -0.75 4.32 4.02 1a0hE1 LYS 568 HB2 -0.03 0.02 0.08 -0.04 1.87 1.89 1a0hE1 LYS 568 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 1a0hE1 LYS 568 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1a0hE1 LYS 568 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.47 1a0hE1 LYS 568 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1a0hE1 LYS 568 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1a0hE1 LYS 568 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1a0hE1 LYS 568 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1a0hE1 TRP 569 H 0.26 0.28 -0.24 -0.55 7.97 7.73 1a0hE1 TRP 569 HA -0.01 0.04 0.36 -0.75 4.62 4.25 1a0hE1 TRP 569 HB2 0.10 -0.04 0.11 -0.04 3.23 3.36 1a0hE1 TRP 569 HB3 0.07 0.21 0.16 -0.04 3.23 3.63 1a0hE1 TRP 569 HD1 -0.12 -0.01 0.02 -0.04 7.22 7.07 1a0hE1 TRP 569 HE1 -0.24 0.03 0.02 -0.04 10.20 9.97 1a0hE1 TRP 569 HE3 0.06 0.01 -0.10 -0.04 7.59 7.51 1a0hE1 TRP 569 HZ2 0.01 0.20 -0.25 -0.04 7.44 7.36 1a0hE1 TRP 569 HZ3 0.06 0.03 -0.22 -0.04 7.13 6.95 1a0hE1 TRP 569 HH2 0.12 0.15 -0.28 -0.04 7.19 7.14 1a0hE1 ILE 570 H 0.30 0.38 -0.12 -0.55 8.25 8.26 1a0hE1 ILE 570 HA -0.45 0.01 0.28 -0.75 4.18 3.25 1a0hE1 ILE 570 HB 0.01 0.18 0.11 -0.04 1.89 2.15 1a0hE1 ILE 570 HG12 0.20 -0.00 -0.02 -0.04 1.49 1.63 1a0hE1 ILE 570 HG13 0.46 0.02 -0.00 -0.04 1.21 1.65 1a0hE1 ILE 570 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.57 1a0hE1 ILE 570 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.89 1a0hE1 GLN 571 H -0.06 0.37 -0.40 -0.55 8.47 7.84 1a0hE1 GLN 571 HA -0.12 -0.04 0.27 -0.75 4.36 3.72 1a0hE1 GLN 571 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.16 1a0hE1 GLN 571 HB3 -0.04 0.20 0.16 -0.04 2.02 2.30 1a0hE1 GLN 571 HG2 -0.04 0.03 -0.13 -0.04 2.40 2.21 1a0hE1 GLN 571 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.31 1a0hE1 GLN 571 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1a0hE1 GLN 571 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1a0hE1 LYS 572 H -0.15 0.39 -0.17 -0.55 8.42 7.94 1a0hE1 LYS 572 HA -0.10 -0.01 0.26 -0.75 4.32 3.71 1a0hE1 LYS 572 HB2 -0.26 0.06 0.18 -0.04 1.87 1.81 1a0hE1 LYS 572 HB3 -0.12 -0.05 0.00 -0.04 1.79 1.59 1a0hE1 LYS 572 HG2 -0.03 0.08 0.08 -0.04 1.46 1.54 1a0hE1 LYS 572 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 1a0hE1 LYS 572 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 1a0hE1 LYS 572 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1a0hE1 LYS 572 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1a0hE1 LYS 572 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1a0hE1 VAL 573 H -0.62 0.54 -0.02 -0.55 8.24 7.59 1a0hE1 VAL 573 HA -0.35 0.00 0.33 -0.75 4.13 3.36 1a0hE1 VAL 573 HB -0.74 0.00 0.12 -0.04 2.12 1.46 1a0hE1 VAL 573 HG13 -0.26 -0.01 -0.06 -0.04 0.97 0.60 1a0hE1 VAL 573 HG23 -2.16 0.11 -0.11 -0.04 0.95 -1.25 1a0hE1 ILE 574 H -0.42 0.67 -0.00 -0.55 8.25 7.94 1a0hE1 ILE 574 HA -0.13 0.01 0.32 -0.75 4.18 3.63 1a0hE1 ILE 574 HB -0.34 0.12 0.10 -0.04 1.89 1.74 1a0hE1 ILE 574 HG12 -1.78 -0.02 -0.01 -0.04 1.49 -0.37 1a0hE1 ILE 574 HG13 -1.27 -0.00 0.01 -0.04 1.21 -0.10 1a0hE1 ILE 574 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1a0hE1 ILE 574 HD13 -0.76 -0.02 -0.07 -0.04 0.88 -0.01 1a0hE1 ASP 575 H -0.11 0.49 0.01 -0.55 8.40 8.24 1a0hE1 ASP 575 HA 0.02 -0.02 0.23 -0.75 4.63 4.10 1a0hE1 ASP 575 HB2 -0.05 0.28 0.14 -0.04 2.71 3.03 1a0hE1 ASP 575 HB3 -0.01 -0.06 0.12 -0.04 2.70 2.71 1a0hE1 ARG 576 H -0.03 0.42 -0.74 -0.55 8.46 7.56 1a0hE1 ARG 576 HA 0.01 0.14 0.91 -0.75 4.34 4.64 1a0hE1 ARG 576 HB2 -0.02 -0.11 0.18 -0.04 1.90 1.91 1a0hE1 ARG 576 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.73 1a0hE1 ARG 576 HG2 -0.07 0.36 0.08 -0.04 1.67 2.00 1a0hE1 ARG 576 HG3 -0.03 -0.11 -0.05 -0.04 1.67 1.44 1a0hE1 ARG 576 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1a0hE1 ARG 576 HD3 -0.12 -0.09 -0.13 -0.04 3.22 2.84 1a0hE1 LEU 577 H 0.09 0.67 -0.05 -0.55 8.37 8.54 1a0hE1 LEU 577 HA 0.11 0.10 0.72 -0.75 4.35 4.52 1a0hE1 LEU 577 HB2 0.31 0.30 0.29 -0.04 1.64 2.50 1a0hE1 LEU 577 HB3 0.23 -0.11 0.27 -0.04 1.64 1.98 1a0hE1 LEU 577 HG 0.58 -0.07 0.01 -0.04 1.64 2.12 1a0hE1 LEU 577 HD13 0.20 -0.02 0.01 -0.04 0.93 1.08 1a0hE1 LEU 577 HD23 0.21 0.10 -0.05 -0.04 0.89 1.10 1a0hE1 GLY 578 H 0.05 0.42 -0.49 -0.55 8.43 7.86 1a0hE1 GLY 578 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 1a0hE1 GLY 578 HA3 0.04 0.12 0.93 -0.51 4.01 4.59 1a0hE1 SER 579 H 0.03 0.18 -0.02 -0.55 8.46 8.11 1a0hE1 SER 579 HA 0.02 0.23 0.57 -0.75 4.49 4.55 1a0hE1 SER 579 HB2 0.02 0.01 0.06 -0.04 3.95 4.01 1a0hE1 SER 579 HB3 0.02 0.01 0.04 -0.04 3.93 3.96