============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 14 0.900 3.227 21.861 17.908 -99.200 -91.000 HIS 19 0.900 3.705 31.573 15.613 -99.200 -91.000 PHE 22 1.000 13.366 30.191 26.662 -99.200 -91.000 PHE 36 1.000 19.603 22.460 24.990 -99.200 -91.000 TRP 44 1.040 16.756 15.479 36.320 -99.200 -91.000 TRP6 44 1.020 17.022 16.257 38.559 -99.200 -91.000 PHE 46 1.000 8.979 19.450 31.694 -99.200 -91.000 TYR 47 0.840 10.483 14.700 29.638 -99.200 -91.000 PHE 62 1.000 -5.734 3.467 31.227 -99.200 -91.000 TRP 90 1.040 23.453 19.171 36.889 -99.200 -91.000 TRP6 90 1.020 21.389 18.109 37.242 -99.200 -91.000 TYR 103 0.840 4.440 19.550 32.814 -99.200 -91.000 HIS 122 0.900 0.038 15.790 32.011 -99.200 -91.000 HIS 123 0.900 3.771 7.748 27.299 -99.200 -91.000 TYR 124 0.840 -0.567 13.539 21.563 -99.200 -91.000 TYR 127 0.840 7.729 10.075 27.563 -99.200 -91.000 HIS 144 0.900 20.550 28.741 15.462 -99.200 -91.000 TYR 145 0.840 21.722 28.661 21.023 -99.200 -91.000 PHE 154 1.000 14.355 15.540 26.245 -99.200 -91.000 TYR 155 0.840 16.286 17.522 22.285 -99.200 -91.000 HIS 156 0.900 20.351 8.317 19.806 -99.200 -91.000 PHE 157 1.000 13.070 9.292 22.521 -99.200 -91.000 TYR 166 0.840 8.314 3.670 19.997 -99.200 -91.000 TYR 170 0.840 2.734 7.265 21.850 -99.200 -91.000 HIS 186 0.900 -9.710 13.222 33.718 -99.200 -91.000 PHE 195 1.000 0.474 20.599 23.048 -99.200 -91.000 PHE 197 1.000 -0.105 21.906 34.137 -99.200 -91.000 HIS 199 0.900 2.728 29.433 25.367 -99.200 -91.000 PHE 202 1.000 8.333 26.022 25.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8rB1 GLY 307 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 3i8rB1 GLY 307 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.63 3i8rB1 LEU 308 H -0.02 0.27 0.11 -0.55 8.37 8.18 3i8rB1 LEU 308 HA -0.04 0.05 0.29 -0.75 4.35 3.90 3i8rB1 LEU 308 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 3i8rB1 LEU 308 HB3 -0.04 0.07 -0.18 -0.04 1.64 1.45 3i8rB1 LEU 308 HG -0.07 -0.06 -0.25 -0.04 1.64 1.21 3i8rB1 LEU 308 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3i8rB1 LEU 308 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 3i8rB1 ALA 309 H -0.02 0.14 -0.20 -0.55 8.40 7.77 3i8rB1 ALA 309 HA -0.03 0.07 0.42 -0.75 4.34 4.04 3i8rB1 ALA 309 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 3i8rB1 VAL 310 H -0.01 0.19 -0.28 -0.55 8.24 7.59 3i8rB1 VAL 310 HA 0.02 0.04 0.38 -0.75 4.13 3.82 3i8rB1 VAL 310 HB -0.00 0.21 0.13 -0.04 2.12 2.42 3i8rB1 VAL 310 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 3i8rB1 VAL 310 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 3i8rB1 GLU 311 H -0.03 0.57 -0.06 -0.55 8.60 8.54 3i8rB1 GLU 311 HA -0.02 0.02 0.38 -0.75 4.29 3.91 3i8rB1 GLU 311 HB2 -0.02 0.08 0.03 -0.04 2.09 2.14 3i8rB1 GLU 311 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 3i8rB1 GLU 311 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.09 3i8rB1 GLU 311 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 3i8rB1 LEU 312 H -0.11 0.67 -0.16 -0.55 8.37 8.21 3i8rB1 LEU 312 HA -0.13 0.02 0.59 -0.75 4.35 4.08 3i8rB1 LEU 312 HB2 -0.45 0.12 0.13 -0.04 1.64 1.40 3i8rB1 LEU 312 HB3 -1.10 -0.03 -0.08 -0.04 1.64 0.38 3i8rB1 LEU 312 HG -0.20 0.01 -0.00 -0.04 1.64 1.40 3i8rB1 LEU 312 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.42 3i8rB1 LEU 312 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 3i8rB1 LYS 313 H -0.02 0.44 -0.19 -0.55 8.42 8.10 3i8rB1 LYS 313 HA 0.16 -0.00 0.36 -0.75 4.32 4.09 3i8rB1 LYS 313 HB2 0.14 0.05 0.12 -0.04 1.87 2.14 3i8rB1 LYS 313 HB3 0.04 0.09 0.19 -0.04 1.79 2.07 3i8rB1 LYS 313 HG2 0.02 -0.03 -0.12 -0.04 1.46 1.29 3i8rB1 LYS 313 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 3i8rB1 LYS 313 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.68 3i8rB1 LYS 313 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 3i8rB1 LYS 313 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 3i8rB1 LYS 313 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 3i8rB1 GLN 314 H -0.01 0.59 -0.10 -0.55 8.47 8.41 3i8rB1 GLN 314 HA -0.01 0.00 0.25 -0.75 4.36 3.84 3i8rB1 GLN 314 HB2 -0.01 0.06 0.11 -0.04 2.15 2.26 3i8rB1 GLN 314 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 3i8rB1 GLN 314 HG2 -0.00 -0.06 0.00 -0.04 2.40 2.30 3i8rB1 GLN 314 HG3 -0.00 0.22 0.10 -0.04 2.39 2.67 3i8rB1 GLN 314 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 3i8rB1 GLN 314 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3i8rB1 SER 315 H -0.03 0.61 -0.16 -0.55 8.46 8.34 3i8rB1 SER 315 HA -0.03 0.03 0.56 -0.75 4.49 4.29 3i8rB1 SER 315 HB2 -0.03 -0.08 0.12 -0.04 3.95 3.92 3i8rB1 SER 315 HB3 -0.03 0.00 0.14 -0.04 3.93 4.00 3i8rB1 THR 316 H -0.04 0.43 -0.38 -0.55 8.28 7.74 3i8rB1 THR 316 HA -0.20 0.16 0.98 -0.75 4.39 4.58 3i8rB1 THR 316 HB -0.96 -0.12 0.15 -0.04 4.32 3.35 3i8rB1 THR 316 HG23 0.10 0.00 -0.17 -0.04 1.22 1.11 3i8rB1 ALA 317 H -0.08 0.43 -0.18 -0.55 8.40 8.03 3i8rB1 ALA 317 HA -0.07 0.03 0.12 -0.75 4.34 3.67 3i8rB1 ALA 317 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 3i8rB1 GLN 318 H -0.06 0.21 -0.10 -0.55 8.47 7.97 3i8rB1 GLN 318 HA 0.00 0.08 0.60 -0.75 4.36 4.29 3i8rB1 GLN 318 HB2 -0.01 0.04 0.11 -0.04 2.15 2.24 3i8rB1 GLN 318 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 3i8rB1 GLN 318 HG2 0.01 -0.01 -0.19 -0.04 2.40 2.16 3i8rB1 GLN 318 HG3 0.02 -0.00 0.06 -0.04 2.39 2.42 3i8rB1 GLN 318 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 3i8rB1 GLN 318 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3i8rB1 ALA 319 H -0.15 0.17 -0.28 -0.55 8.40 7.60 3i8rB1 ALA 319 HA -0.00 0.04 0.32 -0.75 4.34 3.94 3i8rB1 ALA 319 HB3 -0.23 0.04 0.05 -0.04 1.41 1.23 3i8rB1 HIS 320 H -0.25 0.61 -0.05 -0.55 8.41 8.17 3i8rB1 HIS 320 HA 0.17 0.01 0.61 -0.75 4.63 4.66 3i8rB1 HIS 320 HB2 -0.21 0.07 0.09 -0.04 3.26 3.17 3i8rB1 HIS 320 HB3 -0.06 0.12 0.13 -0.04 3.20 3.35 3i8rB1 HIS 320 HD2 0.46 0.02 0.01 -0.04 6.97 7.42 3i8rB1 HIS 320 HE1 0.05 0.00 -0.03 -0.04 7.75 7.73 3i8rB1 GLU 321 H 0.06 0.55 -0.19 -0.55 8.60 8.47 3i8rB1 GLU 321 HA 0.01 0.02 0.24 -0.75 4.29 3.80 3i8rB1 GLU 321 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 3i8rB1 GLU 321 HB3 0.07 0.07 0.14 -0.04 1.99 2.23 3i8rB1 GLU 321 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.31 3i8rB1 GLU 321 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3i8rB1 LYS 322 H 0.04 0.50 -0.14 -0.55 8.42 8.27 3i8rB1 LYS 322 HA 0.15 0.02 0.27 -0.75 4.32 4.01 3i8rB1 LYS 322 HB2 0.10 0.03 0.09 -0.04 1.87 2.05 3i8rB1 LYS 322 HB3 0.13 0.13 0.12 -0.04 1.79 2.14 3i8rB1 LYS 322 HG2 0.47 -0.03 -0.15 -0.04 1.46 1.71 3i8rB1 LYS 322 HG3 0.20 -0.01 0.01 -0.04 1.46 1.61 3i8rB1 LYS 322 HD2 0.11 -0.01 -0.04 -0.04 1.69 1.71 3i8rB1 LYS 322 HD3 0.30 0.01 -0.06 -0.04 1.68 1.88 3i8rB1 LYS 322 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3i8rB1 LYS 322 HE3 -0.17 -0.03 -0.05 -0.04 2.99 2.70 3i8rB1 ALA 323 H -0.03 0.52 -0.27 -0.55 8.40 8.07 3i8rB1 ALA 323 HA -0.60 -0.05 0.41 -0.75 4.34 3.35 3i8rB1 ALA 323 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 3i8rB1 GLU 324 H -0.14 0.53 -0.14 -0.55 8.60 8.30 3i8rB1 GLU 324 HA -0.11 -0.02 0.40 -0.75 4.29 3.81 3i8rB1 GLU 324 HB2 -0.33 0.16 0.09 -0.04 2.09 1.96 3i8rB1 GLU 324 HB3 -0.18 -0.06 0.06 -0.04 1.99 1.77 3i8rB1 GLU 324 HG2 -0.07 -0.07 0.01 -0.04 2.34 2.17 3i8rB1 GLU 324 HG3 -0.18 0.27 0.07 -0.04 2.34 2.46 3i8rB1 HIS 325 H -0.05 0.38 -0.45 -0.55 8.41 7.74 3i8rB1 HIS 325 HA 0.01 0.18 0.82 -0.75 4.63 4.88 3i8rB1 HIS 325 HB2 0.04 0.06 0.06 -0.04 3.26 3.38 3i8rB1 HIS 325 HB3 0.03 -0.08 0.12 -0.04 3.20 3.24 3i8rB1 HIS 325 HD2 0.03 -0.05 -0.13 -0.04 6.97 6.78 3i8rB1 HIS 325 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 3i8rB1 SER 326 H -0.00 0.37 -0.42 -0.55 8.46 7.87 3i8rB1 SER 326 HA 0.19 0.01 0.49 -0.75 4.49 4.43 3i8rB1 SER 326 HB2 0.05 0.08 0.23 -0.04 3.95 4.27 3i8rB1 SER 326 HB3 0.03 0.15 0.20 -0.04 3.93 4.27 3i8rB1 THR 327 H 0.15 0.14 0.21 -0.55 8.28 8.23 3i8rB1 THR 327 HA 0.06 0.15 0.41 -0.75 4.39 4.26 3i8rB1 THR 327 HB 0.12 -0.04 0.12 -0.04 4.32 4.48 3i8rB1 THR 327 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 3i8rB1 PHE 328 H 0.26 0.08 -0.15 -0.55 8.34 7.99 3i8rB1 PHE 328 HA 0.02 0.13 0.36 -0.75 4.62 4.37 3i8rB1 PHE 328 HB2 0.07 0.02 0.10 -0.04 3.15 3.29 3i8rB1 PHE 328 HB3 0.08 -0.05 0.04 -0.04 3.06 3.10 3i8rB1 PHE 328 HD2 -0.06 0.01 -0.13 -0.04 7.28 7.06 3i8rB1 PHE 328 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 3i8rB1 PHE 328 HZ 0.03 0.09 -0.09 -0.04 7.32 7.31 3i8rB1 MET 329 H 0.03 0.09 -0.27 -0.55 8.47 7.77 3i8rB1 MET 329 HA -0.40 0.03 0.28 -0.75 4.52 3.67 3i8rB1 MET 329 HB2 -0.50 -0.06 0.10 -0.04 2.15 1.65 3i8rB1 MET 329 HB3 -0.20 0.21 0.04 -0.04 2.03 2.03 3i8rB1 MET 329 HG2 -0.79 0.00 -0.01 -0.04 2.63 1.79 3i8rB1 MET 329 HG3 -0.24 0.04 -0.03 -0.04 2.56 2.29 3i8rB1 MET 329 HE3 -0.58 -0.01 -0.05 -0.04 2.10 1.43 3i8rB1 SER 330 H -0.06 0.56 -0.29 -0.55 8.46 8.12 3i8rB1 SER 330 HA -0.07 0.03 0.30 -0.75 4.49 4.00 3i8rB1 SER 330 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 3i8rB1 SER 330 HB3 0.01 0.20 0.07 -0.04 3.93 4.16 3i8rB1 ASP 331 H -0.11 0.58 -0.17 -0.55 8.40 8.15 3i8rB1 ASP 331 HA -0.09 0.04 0.34 -0.75 4.63 4.17 3i8rB1 ASP 331 HB2 -0.16 0.10 0.12 -0.04 2.71 2.73 3i8rB1 ASP 331 HB3 -0.10 -0.08 -0.11 -0.04 2.70 2.37 3i8rB1 LEU 332 H -0.38 0.59 -0.19 -0.55 8.37 7.85 3i8rB1 LEU 332 HA -0.11 -0.10 0.41 -0.75 4.35 3.80 3i8rB1 LEU 332 HB2 -0.81 -0.01 0.05 -0.04 1.64 0.83 3i8rB1 LEU 332 HB3 -0.40 0.08 0.15 -0.04 1.64 1.43 3i8rB1 LEU 332 HG 0.04 0.05 -0.24 -0.04 1.64 1.45 3i8rB1 LEU 332 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 3i8rB1 LEU 332 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 3i8rB1 LEU 333 H -0.15 0.73 -0.05 -0.55 8.37 8.35 3i8rB1 LEU 333 HA -0.04 0.00 0.27 -0.75 4.35 3.83 3i8rB1 LEU 333 HB2 -0.08 0.11 0.10 -0.04 1.64 1.73 3i8rB1 LEU 333 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.54 3i8rB1 LEU 333 HG -0.12 0.12 0.10 -0.04 1.64 1.69 3i8rB1 LEU 333 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3i8rB1 LEU 333 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 3i8rB1 LYS 334 H -0.14 0.52 -0.20 -0.55 8.42 8.04 3i8rB1 LYS 334 HA -0.13 0.10 0.65 -0.75 4.32 4.19 3i8rB1 LYS 334 HB2 -0.11 0.08 0.14 -0.04 1.87 1.93 3i8rB1 LYS 334 HB3 -0.10 -0.05 0.16 -0.04 1.79 1.75 3i8rB1 LYS 334 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.37 3i8rB1 LYS 334 HG3 -0.06 0.01 0.03 -0.04 1.46 1.40 3i8rB1 LYS 334 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.58 3i8rB1 LYS 334 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 3i8rB1 LYS 334 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 3i8rB1 LYS 334 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 3i8rB1 GLY 335 H -0.42 0.32 -0.60 -0.55 8.43 7.18 3i8rB1 GLY 335 HA2 -0.68 -0.01 0.24 -0.51 4.01 3.05 3i8rB1 GLY 335 HA3 -1.21 0.09 0.56 -0.51 4.01 2.94 3i8rB1 ARG 336 H -0.12 0.46 -0.07 -0.55 8.46 8.18 3i8rB1 ARG 336 HA -0.03 0.15 0.54 -0.75 4.34 4.25 3i8rB1 ARG 336 HB2 -0.06 -0.03 0.07 -0.04 1.90 1.84 3i8rB1 ARG 336 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.78 3i8rB1 ARG 336 HG2 -0.06 0.04 -0.07 -0.04 1.67 1.54 3i8rB1 ARG 336 HG3 -0.09 0.02 -0.09 -0.04 1.67 1.47 3i8rB1 ARG 336 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.09 3i8rB1 ARG 336 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 3i8rB1 LEU 337 H 0.11 0.09 -0.25 -0.55 8.37 7.77 3i8rB1 LEU 337 HA -0.03 0.22 0.88 -0.75 4.35 4.67 3i8rB1 LEU 337 HB2 -0.16 -0.03 0.13 -0.04 1.64 1.53 3i8rB1 LEU 337 HB3 -0.09 -0.06 0.14 -0.04 1.64 1.59 3i8rB1 LEU 337 HG -0.13 0.01 -0.46 -0.04 1.64 1.02 3i8rB1 LEU 337 HD13 -0.40 -0.01 -0.04 -0.04 0.93 0.45 3i8rB1 LEU 337 HD23 -0.02 0.05 -0.18 -0.04 0.89 0.71 3i8rB1 GLY 338 H -0.44 0.20 0.21 -0.55 8.43 7.86 3i8rB1 GLY 338 HA2 -0.47 0.30 0.72 -0.51 4.01 4.05 3i8rB1 GLY 338 HA3 -0.21 0.03 0.20 -0.51 4.01 3.51 3i8rB1 VAL 339 H -0.21 0.32 0.20 -0.55 8.24 7.99 3i8rB1 VAL 339 HA -0.12 0.07 0.48 -0.75 4.13 3.81 3i8rB1 VAL 339 HB 0.02 0.18 0.17 -0.04 2.12 2.46 3i8rB1 VAL 339 HG13 -0.01 0.02 0.06 -0.04 0.97 0.99 3i8rB1 VAL 339 HG23 0.11 0.00 0.05 -0.04 0.95 1.07 3i8rB1 ALA 340 H -0.09 0.11 -0.25 -0.55 8.40 7.62 3i8rB1 ALA 340 HA -0.02 0.11 0.27 -0.75 4.34 3.94 3i8rB1 ALA 340 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 3i8rB1 GLU 341 H -0.06 0.13 -0.19 -0.55 8.60 7.93 3i8rB1 GLU 341 HA 0.10 0.08 0.59 -0.75 4.29 4.31 3i8rB1 GLU 341 HB2 -0.05 0.03 0.15 -0.04 2.09 2.18 3i8rB1 GLU 341 HB3 0.28 0.01 0.01 -0.04 1.99 2.25 3i8rB1 GLU 341 HG2 0.16 0.06 0.02 -0.04 2.34 2.55 3i8rB1 GLU 341 HG3 0.15 0.04 0.02 -0.04 2.34 2.51 3i8rB1 PHE 342 H 0.05 0.40 -0.09 -0.55 8.34 8.15 3i8rB1 PHE 342 HA 0.05 0.02 0.49 -0.75 4.62 4.43 3i8rB1 PHE 342 HB2 -0.03 0.02 0.08 -0.04 3.15 3.18 3i8rB1 PHE 342 HB3 -0.08 0.11 0.18 -0.04 3.06 3.24 3i8rB1 PHE 342 HD2 0.05 0.01 -0.02 -0.04 7.28 7.28 3i8rB1 PHE 342 HE2 0.15 0.05 -0.05 -0.04 7.38 7.49 3i8rB1 PHE 342 HZ 0.28 -0.01 -0.03 -0.04 7.32 7.52 3i8rB1 THR 343 H -0.01 0.65 -0.14 -0.55 8.28 8.22 3i8rB1 THR 343 HA -0.39 0.01 0.31 -0.75 4.39 3.56 3i8rB1 THR 343 HB -0.08 0.16 0.16 -0.04 4.32 4.51 3i8rB1 THR 343 HG23 -0.19 -0.02 -0.09 -0.04 1.22 0.89 3i8rB1 ARG 344 H -0.05 0.52 -0.15 -0.55 8.46 8.22 3i8rB1 ARG 344 HA -0.08 0.01 0.43 -0.75 4.34 3.95 3i8rB1 ARG 344 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 3i8rB1 ARG 344 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.74 3i8rB1 ARG 344 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 3i8rB1 ARG 344 HG3 -0.01 0.26 0.10 -0.04 1.67 1.97 3i8rB1 ARG 344 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 3i8rB1 ARG 344 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3i8rB1 LEU 345 H -0.02 0.56 -0.19 -0.55 8.37 8.18 3i8rB1 LEU 345 HA 0.03 -0.04 0.44 -0.75 4.35 4.03 3i8rB1 LEU 345 HB2 0.27 -0.01 0.10 -0.04 1.64 1.96 3i8rB1 LEU 345 HB3 -0.01 0.23 0.19 -0.04 1.64 2.01 3i8rB1 LEU 345 HG 0.03 -0.02 -0.26 -0.04 1.64 1.33 3i8rB1 LEU 345 HD13 0.37 -0.03 -0.00 -0.04 0.93 1.23 3i8rB1 LEU 345 HD23 0.29 0.00 -0.04 -0.04 0.89 1.11 3i8rB1 GLN 346 H -0.42 0.55 -0.13 -0.55 8.47 7.93 3i8rB1 GLN 346 HA -0.41 -0.02 0.35 -0.75 4.36 3.52 3i8rB1 GLN 346 HB2 -0.55 0.12 0.09 -0.04 2.15 1.77 3i8rB1 GLN 346 HB3 -0.50 -0.07 0.01 -0.04 2.02 1.43 3i8rB1 GLN 346 HG2 -1.22 0.23 0.04 -0.04 2.40 1.40 3i8rB1 GLN 346 HG3 -0.92 0.02 -0.03 -0.04 2.39 1.42 3i8rB1 GLN 346 HE21 -0.72 -0.02 -0.07 -0.04 6.97 6.12 3i8rB1 GLN 346 HE22 -0.14 0.02 -0.04 -0.04 7.69 7.49 3i8rB1 GLU 347 H -0.26 0.63 -0.15 -0.55 8.60 8.27 3i8rB1 GLU 347 HA -0.22 0.01 0.57 -0.75 4.29 3.90 3i8rB1 GLU 347 HB2 -0.09 0.14 0.18 -0.04 2.09 2.28 3i8rB1 GLU 347 HB3 0.00 -0.06 0.00 -0.04 1.99 1.90 3i8rB1 GLU 347 HG2 -0.34 -0.06 0.00 -0.04 2.34 1.90 3i8rB1 GLU 347 HG3 -0.34 0.15 0.04 -0.04 2.34 2.15 3i8rB1 GLN 348 H -0.07 0.60 -0.11 -0.55 8.47 8.34 3i8rB1 GLN 348 HA 0.04 -0.02 0.37 -0.75 4.36 4.00 3i8rB1 GLN 348 HB2 0.06 0.18 0.20 -0.04 2.15 2.55 3i8rB1 GLN 348 HB3 0.17 -0.14 0.09 -0.04 2.02 2.09 3i8rB1 GLN 348 HG2 0.01 0.29 0.12 -0.04 2.40 2.78 3i8rB1 GLN 348 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 3i8rB1 GLN 348 HE21 0.06 0.37 -0.01 -0.04 6.97 7.34 3i8rB1 GLN 348 HE22 0.03 0.03 -0.02 -0.04 7.69 7.68 3i8rB1 ALA 349 H -0.25 0.60 -0.10 -0.55 8.40 8.10 3i8rB1 ALA 349 HA -1.99 -0.06 0.39 -0.75 4.34 1.93 3i8rB1 ALA 349 HB3 -0.45 0.03 0.05 -0.04 1.41 0.99 3i8rB1 TRP 350 H -0.08 0.58 -0.30 -0.55 7.97 7.63 3i8rB1 TRP 350 HA -0.17 -0.05 0.55 -0.75 4.62 4.19 3i8rB1 TRP 350 HB2 -0.27 0.04 0.06 -0.04 3.23 3.02 3i8rB1 TRP 350 HB3 -0.14 0.18 0.11 -0.04 3.23 3.33 3i8rB1 TRP 350 HD1 -0.03 0.05 0.09 -0.04 7.22 7.29 3i8rB1 TRP 350 HE1 0.12 -0.02 -0.04 -0.04 10.20 10.21 3i8rB1 TRP 350 HE3 0.18 0.08 -0.09 -0.04 7.59 7.72 3i8rB1 TRP 350 HZ2 0.09 -0.01 -0.02 -0.04 7.44 7.45 3i8rB1 TRP 350 HZ3 0.15 0.05 -0.04 -0.04 7.13 7.25 3i8rB1 TRP 350 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 3i8rB1 LEU 351 H 0.03 0.49 -0.21 -0.55 8.37 8.14 3i8rB1 LEU 351 HA -0.47 0.04 0.56 -0.75 4.35 3.73 3i8rB1 LEU 351 HB2 -0.00 0.12 0.18 -0.04 1.64 1.89 3i8rB1 LEU 351 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.49 3i8rB1 LEU 351 HG 0.28 0.18 0.01 -0.04 1.64 2.07 3i8rB1 LEU 351 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.79 3i8rB1 LEU 351 HD23 0.02 0.00 -0.04 -0.04 0.89 0.82 3i8rB1 PHE 352 H -0.26 0.51 -0.03 -0.55 8.34 8.01 3i8rB1 PHE 352 HA -0.37 0.06 0.59 -0.75 4.62 4.14 3i8rB1 PHE 352 HB2 -1.05 -0.03 0.02 -0.04 3.15 2.04 3i8rB1 PHE 352 HB3 -0.41 -0.02 0.04 -0.04 3.06 2.63 3i8rB1 PHE 352 HD2 -0.36 -0.04 -0.18 -0.04 7.28 6.67 3i8rB1 PHE 352 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.17 3i8rB1 PHE 352 HZ 0.12 0.02 -0.04 -0.04 7.32 7.37 3i8rB1 TYR 353 H -0.23 0.86 -0.01 -0.55 8.29 8.36 3i8rB1 TYR 353 HA -0.02 0.02 0.62 -0.75 4.56 4.42 3i8rB1 TYR 353 HB2 -0.17 0.21 0.09 -0.04 3.06 3.15 3i8rB1 TYR 353 HB3 -0.01 -0.19 -0.08 -0.04 2.98 2.66 3i8rB1 TYR 353 HD2 -0.22 0.03 0.02 -0.04 7.15 6.95 3i8rB1 TYR 353 HE2 -0.12 0.02 -0.05 -0.04 6.85 6.66 3i8rB1 THR 354 H -0.28 0.62 -0.23 -0.55 8.28 7.83 3i8rB1 THR 354 HA -0.14 -0.06 0.50 -0.75 4.39 3.94 3i8rB1 THR 354 HB -0.48 0.18 0.21 -0.04 4.32 4.18 3i8rB1 THR 354 HG23 -0.27 -0.02 -0.08 -0.04 1.22 0.81 3i8rB1 ALA 355 H -0.20 0.44 -0.18 -0.55 8.40 7.92 3i8rB1 ALA 355 HA -0.12 0.04 0.36 -0.75 4.34 3.87 3i8rB1 ALA 355 HB3 -0.18 0.03 0.11 -0.04 1.41 1.33 3i8rB1 LEU 356 H -0.14 0.68 -0.08 -0.55 8.37 8.28 3i8rB1 LEU 356 HA -0.09 -0.00 0.39 -0.75 4.35 3.89 3i8rB1 LEU 356 HB2 -0.21 0.04 0.11 -0.04 1.64 1.54 3i8rB1 LEU 356 HB3 -0.08 0.05 0.22 -0.04 1.64 1.78 3i8rB1 LEU 356 HG 0.17 -0.03 -0.27 -0.04 1.64 1.47 3i8rB1 LEU 356 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.90 3i8rB1 LEU 356 HD23 -0.36 -0.01 -0.04 -0.04 0.89 0.44 3i8rB1 GLU 357 H 0.04 0.63 -0.18 -0.55 8.60 8.55 3i8rB1 GLU 357 HA 0.15 -0.01 0.51 -0.75 4.29 4.18 3i8rB1 GLU 357 HB2 0.08 0.13 0.18 -0.04 2.09 2.44 3i8rB1 GLU 357 HB3 0.11 -0.03 0.09 -0.04 1.99 2.12 3i8rB1 GLU 357 HG2 0.30 0.02 -0.00 -0.04 2.34 2.62 3i8rB1 GLU 357 HG3 0.28 0.05 0.04 -0.04 2.34 2.68 3i8rB1 GLN 358 H -0.01 0.43 -0.22 -0.55 8.47 8.13 3i8rB1 GLN 358 HA 0.01 0.03 0.54 -0.75 4.36 4.19 3i8rB1 GLN 358 HB2 -0.04 0.13 0.17 -0.04 2.15 2.36 3i8rB1 GLN 358 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 3i8rB1 GLN 358 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.34 3i8rB1 GLN 358 HG3 -0.04 0.16 0.07 -0.04 2.39 2.55 3i8rB1 GLN 358 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.80 3i8rB1 GLN 358 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.54 3i8rB1 ALA 359 H -0.00 0.55 -0.15 -0.55 8.40 8.25 3i8rB1 ALA 359 HA 0.01 0.03 0.55 -0.75 4.34 4.18 3i8rB1 ALA 359 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3i8rB1 VAL 360 H 0.10 0.65 0.02 -0.55 8.24 8.46 3i8rB1 VAL 360 HA 0.13 -0.02 0.43 -0.75 4.13 3.91 3i8rB1 VAL 360 HB 0.16 0.09 0.09 -0.04 2.12 2.42 3i8rB1 VAL 360 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.88 3i8rB1 VAL 360 HG23 0.35 0.06 -0.05 -0.04 0.95 1.27 3i8rB1 ASP 361 H 0.07 0.58 -0.20 -0.55 8.40 8.30 3i8rB1 ASP 361 HA 0.05 0.00 0.50 -0.75 4.63 4.43 3i8rB1 ASP 361 HB2 0.03 0.12 0.20 -0.04 2.71 3.02 3i8rB1 ASP 361 HB3 0.03 -0.04 0.04 -0.04 2.70 2.68 3i8rB1 ALA 362 H 0.03 0.50 -0.17 -0.55 8.40 8.21 3i8rB1 ALA 362 HA 0.02 0.01 0.40 -0.75 4.34 4.02 3i8rB1 ALA 362 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3i8rB1 VAL 363 H 0.05 0.59 -0.09 -0.55 8.24 8.25 3i8rB1 VAL 363 HA 0.05 0.04 0.53 -0.75 4.13 3.99 3i8rB1 VAL 363 HB 0.09 0.06 0.08 -0.04 2.12 2.31 3i8rB1 VAL 363 HG13 0.18 0.01 -0.13 -0.04 0.97 0.99 3i8rB1 VAL 363 HG23 0.04 0.02 -0.16 -0.04 0.95 0.80 3i8rB1 ARG 364 H 0.06 0.74 -0.08 -0.55 8.46 8.63 3i8rB1 ARG 364 HA 0.05 0.05 0.38 -0.75 4.34 4.06 3i8rB1 ARG 364 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 3i8rB1 ARG 364 HB3 0.04 0.09 0.11 -0.04 1.80 2.00 3i8rB1 ARG 364 HG2 0.03 -0.06 -0.12 -0.04 1.67 1.48 3i8rB1 ARG 364 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 3i8rB1 ARG 364 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 3i8rB1 ARG 364 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 3i8rB1 ALA 365 H 0.04 0.52 -0.27 -0.55 8.40 8.14 3i8rB1 ALA 365 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 3i8rB1 ALA 365 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 3i8rB1 SER 366 H 0.05 0.35 -0.54 -0.55 8.46 7.77 3i8rB1 SER 366 HA 0.03 0.11 0.71 -0.75 4.49 4.59 3i8rB1 SER 366 HB2 0.04 -0.07 0.16 -0.04 3.95 4.03 3i8rB1 SER 366 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 3i8rB1 GLY 367 H 0.06 0.51 -0.30 -0.55 8.43 8.15 3i8rB1 GLY 367 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 3i8rB1 GLY 367 HA3 0.04 0.07 0.38 -0.51 4.01 3.99 3i8rB1 PHE 368 H 0.18 0.38 -0.06 -0.55 8.34 8.28 3i8rB1 PHE 368 HA -0.01 0.10 0.84 -0.75 4.62 4.79 3i8rB1 PHE 368 HB2 0.01 0.08 0.03 -0.04 3.15 3.23 3i8rB1 PHE 368 HB3 0.00 0.04 0.06 -0.04 3.06 3.13 3i8rB1 PHE 368 HD2 0.00 0.06 -0.11 -0.04 7.28 7.19 3i8rB1 PHE 368 HE2 0.01 0.04 -0.14 -0.04 7.38 7.25 3i8rB1 PHE 368 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 3i8rB1 ALA 369 H -0.60 0.17 0.14 -0.55 8.40 7.56 3i8rB1 ALA 369 HA -0.34 0.01 0.27 -0.75 4.34 3.52 3i8rB1 ALA 369 HB3 -0.24 0.04 -0.10 -0.04 1.41 1.07 3i8rB1 GLU 370 H -0.11 0.15 -0.26 -0.55 8.60 7.84 3i8rB1 GLU 370 HA -0.03 0.16 -0.01 -0.75 4.29 3.65 3i8rB1 GLU 370 HB2 -0.04 -0.06 0.03 -0.04 2.09 1.98 3i8rB1 GLU 370 HB3 -0.02 0.03 -0.10 -0.04 1.99 1.86 3i8rB1 GLU 370 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 3i8rB1 GLU 370 HG3 -0.01 -0.05 -0.21 -0.04 2.34 2.02 3i8rB1 SER 371 H -0.09 0.04 -0.15 -0.55 8.46 7.72 3i8rB1 SER 371 HA -0.04 0.11 0.33 -0.75 4.49 4.15 3i8rB1 SER 371 HB2 -0.06 0.03 0.04 -0.04 3.95 3.92 3i8rB1 SER 371 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.86 3i8rB1 LEU 372 H -0.14 0.11 -0.32 -0.55 8.37 7.47 3i8rB1 LEU 372 HA -0.14 0.05 0.56 -0.75 4.35 4.07 3i8rB1 LEU 372 HB2 -0.23 -0.07 0.01 -0.04 1.64 1.31 3i8rB1 LEU 372 HB3 -0.22 0.15 0.02 -0.04 1.64 1.55 3i8rB1 LEU 372 HG -0.24 -0.01 -0.10 -0.04 1.64 1.25 3i8rB1 LEU 372 HD13 -0.83 -0.02 -0.02 -0.04 0.93 0.02 3i8rB1 LEU 372 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 3i8rB1 LEU 373 H -0.09 0.39 -0.29 -0.55 8.37 7.83 3i8rB1 LEU 373 HA -0.09 0.03 0.34 -0.75 4.35 3.87 3i8rB1 LEU 373 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 3i8rB1 LEU 373 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 3i8rB1 LEU 373 HG -0.13 0.17 -0.03 -0.04 1.64 1.62 3i8rB1 LEU 373 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 3i8rB1 LEU 373 HD23 -0.37 -0.03 -0.17 -0.04 0.89 0.27 3i8rB1 ASP 374 H 0.13 0.54 -0.13 -0.55 8.40 8.40 3i8rB1 ASP 374 HA 0.06 0.12 0.35 -0.75 4.63 4.42 3i8rB1 ASP 374 HB2 0.15 0.17 0.03 -0.04 2.71 3.02 3i8rB1 ASP 374 HB3 0.20 -0.03 0.14 -0.04 2.70 2.97 3i8rB1 PRO 375 HA 0.05 0.06 0.42 -0.51 4.44 4.46 3i8rB1 PRO 375 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 3i8rB1 PRO 375 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 3i8rB1 PRO 375 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 3i8rB1 PRO 375 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 3i8rB1 PRO 375 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 3i8rB1 PRO 375 HD3 0.04 0.35 0.26 -0.04 3.65 4.27 3i8rB1 ALA 376 H 0.05 0.10 -0.37 -0.55 8.40 7.63 3i8rB1 ALA 376 HA 0.03 0.08 0.39 -0.75 4.34 4.08 3i8rB1 ALA 376 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 3i8rB1 LEU 377 H 0.00 0.43 -0.45 -0.55 8.37 7.81 3i8rB1 LEU 377 HA 0.17 0.12 0.51 -0.75 4.35 4.40 3i8rB1 LEU 377 HB2 -0.39 0.09 -0.00 -0.04 1.64 1.29 3i8rB1 LEU 377 HB3 -0.59 -0.08 0.03 -0.04 1.64 0.96 3i8rB1 LEU 377 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 3i8rB1 LEU 377 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3i8rB1 LEU 377 HD23 -0.32 -0.00 -0.07 -0.04 0.89 0.46 3i8rB1 ASN 378 H 0.03 0.49 -0.29 -0.55 8.53 8.21 3i8rB1 ASN 378 HA 0.16 -0.07 0.20 -0.75 4.76 4.30 3i8rB1 ASN 378 HB2 0.05 0.14 0.13 -0.04 2.88 3.16 3i8rB1 ASN 378 HB3 0.09 -0.21 -0.01 -0.04 2.79 2.61 3i8rB1 ASN 378 HD21 0.06 -0.00 0.05 -0.04 7.03 7.10 3i8rB1 ASN 378 HD22 0.06 -0.01 0.06 -0.04 7.74 7.81 3i8rB1 ARG 379 H 0.23 0.04 0.20 -0.55 8.46 8.38 3i8rB1 ARG 379 HA -0.06 0.34 1.05 -0.75 4.34 4.92 3i8rB1 ARG 379 HB2 -0.36 -0.05 -0.04 -0.04 1.90 1.40 3i8rB1 ARG 379 HB3 -0.10 -0.06 0.04 -0.04 1.80 1.65 3i8rB1 ARG 379 HG2 0.27 0.22 -0.02 -0.04 1.67 2.10 3i8rB1 ARG 379 HG3 -0.28 -0.06 -0.03 -0.04 1.67 1.26 3i8rB1 ARG 379 HD2 -0.83 0.05 -0.02 -0.04 3.22 2.37 3i8rB1 ARG 379 HD3 -0.75 -0.10 0.06 -0.04 3.22 2.38 3i8rB1 ALA 380 H 0.13 0.12 0.05 -0.55 8.40 8.15 3i8rB1 ALA 380 HA 0.14 0.10 0.33 -0.75 4.34 4.15 3i8rB1 ALA 380 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 3i8rB1 GLU 381 H 0.11 0.11 -0.24 -0.55 8.60 8.04 3i8rB1 GLU 381 HA 0.21 0.10 0.40 -0.75 4.29 4.25 3i8rB1 GLU 381 HB2 0.07 0.03 0.02 -0.04 2.09 2.18 3i8rB1 GLU 381 HB3 0.08 0.05 -0.00 -0.04 1.99 2.08 3i8rB1 GLU 381 HG2 0.11 -0.06 -0.02 -0.04 2.34 2.33 3i8rB1 GLU 381 HG3 0.08 0.06 -0.02 -0.04 2.34 2.43 3i8rB1 VAL 382 H 0.04 0.11 -0.31 -0.55 8.24 7.54 3i8rB1 VAL 382 HA 0.01 0.05 0.38 -0.75 4.13 3.81 3i8rB1 VAL 382 HB -0.04 0.11 0.10 -0.04 2.12 2.25 3i8rB1 VAL 382 HG13 -0.07 0.05 -0.39 -0.04 0.97 0.52 3i8rB1 VAL 382 HG23 -0.05 0.03 0.01 -0.04 0.95 0.89 3i8rB1 LEU 383 H 0.05 0.64 -0.14 -0.55 8.37 8.37 3i8rB1 LEU 383 HA -0.11 -0.05 0.32 -0.75 4.35 3.76 3i8rB1 LEU 383 HB2 0.18 0.12 0.10 -0.04 1.64 1.99 3i8rB1 LEU 383 HB3 -0.11 0.00 -0.10 -0.04 1.64 1.39 3i8rB1 LEU 383 HG -0.02 0.04 -0.01 -0.04 1.64 1.60 3i8rB1 LEU 383 HD13 -0.37 -0.03 -0.25 -0.04 0.93 0.25 3i8rB1 LEU 383 HD23 -0.65 0.01 -0.01 -0.04 0.89 0.20 3i8rB1 ALA 384 H 0.11 0.49 -0.15 -0.55 8.40 8.30 3i8rB1 ALA 384 HA -0.43 0.02 0.67 -0.75 4.34 3.84 3i8rB1 ALA 384 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 3i8rB1 ARG 385 H 0.01 0.47 -0.18 -0.55 8.46 8.21 3i8rB1 ARG 385 HA 0.02 0.01 0.48 -0.75 4.34 4.10 3i8rB1 ARG 385 HB2 -0.00 0.10 0.14 -0.04 1.90 2.09 3i8rB1 ARG 385 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 3i8rB1 ARG 385 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 3i8rB1 ARG 385 HG3 0.04 0.18 0.06 -0.04 1.67 1.90 3i8rB1 ARG 385 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 3i8rB1 ARG 385 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 3i8rB1 ASP 386 H -0.08 0.59 0.02 -0.55 8.40 8.38 3i8rB1 ASP 386 HA -0.04 0.07 0.68 -0.75 4.63 4.58 3i8rB1 ASP 386 HB2 -0.16 0.12 0.13 -0.04 2.71 2.76 3i8rB1 ASP 386 HB3 -0.08 0.10 -0.06 -0.04 2.70 2.62 3i8rB1 LEU 387 H -0.38 0.68 -0.13 -0.55 8.37 8.00 3i8rB1 LEU 387 HA -0.48 0.00 0.68 -0.75 4.35 3.79 3i8rB1 LEU 387 HB2 -1.40 0.13 0.15 -0.04 1.64 0.48 3i8rB1 LEU 387 HB3 -2.27 -0.08 -0.01 -0.04 1.64 -0.76 3i8rB1 LEU 387 HG -0.66 0.12 0.01 -0.04 1.64 1.06 3i8rB1 LEU 387 HD13 -1.33 -0.00 -0.12 -0.04 0.93 -0.56 3i8rB1 LEU 387 HD23 -0.63 -0.04 -0.07 -0.04 0.89 0.10 3i8rB1 ASP 388 H -0.03 0.54 -0.08 -0.55 8.40 8.29 3i8rB1 ASP 388 HA 0.29 0.19 0.40 -0.75 4.63 4.76 3i8rB1 ASP 388 HB2 0.06 0.16 0.16 -0.04 2.71 3.05 3i8rB1 ASP 388 HB3 0.08 -0.07 -0.08 -0.04 2.70 2.58 3i8rB1 LYS 389 H -0.04 0.35 -0.39 -0.55 8.42 7.79 3i8rB1 LYS 389 HA 0.01 0.06 0.46 -0.75 4.32 4.09 3i8rB1 LYS 389 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 3i8rB1 LYS 389 HB3 0.00 -0.08 -0.04 -0.04 1.79 1.63 3i8rB1 LYS 389 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 3i8rB1 LYS 389 HG3 -0.01 0.31 0.11 -0.04 1.46 1.83 3i8rB1 LYS 389 HD2 -0.00 0.31 -0.23 -0.04 1.69 1.72 3i8rB1 LYS 389 HD3 0.00 -0.12 -0.13 -0.04 1.68 1.39 3i8rB1 LYS 389 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.88 3i8rB1 LYS 389 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3i8rB1 LEU 390 H -0.08 0.75 0.14 -0.55 8.37 8.63 3i8rB1 LEU 390 HA -0.00 0.01 0.50 -0.75 4.35 4.10 3i8rB1 LEU 390 HB2 -0.18 0.02 0.19 -0.04 1.64 1.63 3i8rB1 LEU 390 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.49 3i8rB1 LEU 390 HG -0.01 0.13 0.15 -0.04 1.64 1.87 3i8rB1 LEU 390 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 3i8rB1 LEU 390 HD23 0.16 -0.02 0.03 -0.04 0.89 1.02 3i8rB1 ASN 391 H -0.07 0.61 -0.14 -0.55 8.53 8.37 3i8rB1 ASN 391 HA 0.01 0.10 0.68 -0.75 4.76 4.79 3i8rB1 ASN 391 HB2 0.16 0.17 0.09 -0.04 2.88 3.26 3i8rB1 ASN 391 HB3 0.13 -0.12 0.08 -0.04 2.79 2.85 3i8rB1 ASN 391 HD21 -0.36 -0.05 -0.02 -0.04 7.03 6.56 3i8rB1 ASN 391 HD22 -0.64 0.15 0.02 -0.04 7.74 7.23 3i8rB1 GLY 392 H 0.03 0.26 -0.37 -0.55 8.43 7.80 3i8rB1 GLY 392 HA2 0.02 0.03 0.36 -0.51 4.01 3.92 3i8rB1 GLY 392 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 3i8rB1 SER 393 H 0.11 0.27 -0.27 -0.55 8.46 8.02 3i8rB1 SER 393 HA 0.02 0.11 0.64 -0.75 4.49 4.50 3i8rB1 SER 393 HB2 0.01 0.15 0.01 -0.04 3.95 4.07 3i8rB1 SER 393 HB3 0.03 0.15 -0.14 -0.04 3.93 3.93 3i8rB1 SER 394 H -0.06 0.20 0.15 -0.55 8.46 8.21 3i8rB1 SER 394 HA -0.18 0.17 0.73 -0.75 4.49 4.45 3i8rB1 SER 394 HB2 -0.27 0.02 0.13 -0.04 3.95 3.79 3i8rB1 SER 394 HB3 -0.11 0.04 0.12 -0.04 3.93 3.94 3i8rB1 GLU 395 H -0.11 0.10 -0.31 -0.55 8.60 7.74 3i8rB1 GLU 395 HA -0.26 0.09 0.10 -0.75 4.29 3.47 3i8rB1 GLU 395 HB2 -0.08 0.05 0.04 -0.04 2.09 2.05 3i8rB1 GLU 395 HB3 -0.07 -0.00 0.05 -0.04 1.99 1.92 3i8rB1 GLU 395 HG2 0.01 -0.04 -0.23 -0.04 2.34 2.04 3i8rB1 GLU 395 HG3 -0.01 0.01 -0.34 -0.04 2.34 1.96 3i8rB1 TRP 396 H -0.08 0.22 -0.31 -0.55 7.97 7.24 3i8rB1 TRP 396 HA -0.07 0.07 0.50 -0.75 4.62 4.36 3i8rB1 TRP 396 HB2 -0.13 -0.01 0.03 -0.04 3.23 3.08 3i8rB1 TRP 396 HB3 -0.11 0.05 0.05 -0.04 3.23 3.18 3i8rB1 TRP 396 HD1 -0.13 0.12 -0.10 -0.04 7.22 7.07 3i8rB1 TRP 396 HE1 -0.20 0.02 -0.13 -0.04 10.20 9.85 3i8rB1 TRP 396 HE3 -0.27 -0.05 -0.33 -0.04 7.59 6.89 3i8rB1 TRP 396 HZ2 -0.49 0.06 0.08 -0.04 7.44 7.04 3i8rB1 TRP 396 HZ3 -1.52 -0.00 -0.07 -0.04 7.13 5.49 3i8rB1 TRP 396 HH2 -2.13 -0.03 0.00 -0.04 7.19 4.99 3i8rB1 ARG 397 H -1.24 0.38 -0.28 -0.55 8.46 6.77 3i8rB1 ARG 397 HA -0.50 0.05 0.51 -0.75 4.34 3.65 3i8rB1 ARG 397 HB2 -0.59 0.04 0.03 -0.04 1.90 1.33 3i8rB1 ARG 397 HB3 -0.40 -0.00 -0.02 -0.04 1.80 1.34 3i8rB1 ARG 397 HG2 -1.43 -0.04 0.03 -0.04 1.67 0.20 3i8rB1 ARG 397 HG3 -2.60 0.01 0.07 -0.04 1.67 -0.89 3i8rB1 ARG 397 HD2 -0.60 0.05 0.06 -0.04 3.22 2.68 3i8rB1 ARG 397 HD3 -0.40 -0.03 0.01 -0.04 3.22 2.76 3i8rB1 SER 398 H -0.20 0.46 -0.26 -0.55 8.46 7.92 3i8rB1 SER 398 HA -0.05 0.15 0.77 -0.75 4.49 4.60 3i8rB1 SER 398 HB2 -0.07 0.10 0.04 -0.04 3.95 3.97 3i8rB1 SER 398 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 3i8rB1 ARG 399 H 0.02 0.35 -0.25 -0.55 8.46 8.03 3i8rB1 ARG 399 HA 0.02 0.23 1.00 -0.75 4.34 4.84 3i8rB1 ARG 399 HB2 0.05 -0.03 0.05 -0.04 1.90 1.94 3i8rB1 ARG 399 HB3 0.03 -0.00 0.05 -0.04 1.80 1.84 3i8rB1 ARG 399 HG2 0.03 0.05 -0.01 -0.04 1.67 1.70 3i8rB1 ARG 399 HG3 0.12 -0.00 0.15 -0.04 1.67 1.90 3i8rB1 ARG 399 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.22 3i8rB1 ARG 399 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 3i8rB1 ILE 400 H 0.11 0.21 0.02 -0.55 8.25 8.04 3i8rB1 ILE 400 HA 0.10 0.01 0.01 -0.75 4.18 3.54 3i8rB1 ILE 400 HB 0.26 0.01 0.07 -0.04 1.89 2.19 3i8rB1 ILE 400 HG12 0.21 -0.04 -0.29 -0.04 1.49 1.33 3i8rB1 ILE 400 HG13 0.14 -0.04 -0.08 -0.04 1.21 1.20 3i8rB1 ILE 400 HG23 0.30 0.01 -0.00 -0.04 0.93 1.20 3i8rB1 ILE 400 HD13 0.46 0.03 -0.06 -0.04 0.88 1.27 3i8rB1 THR 401 H 0.08 0.26 0.16 -0.55 8.28 8.23 3i8rB1 THR 401 HA 0.08 0.08 0.51 -0.75 4.39 4.30 3i8rB1 THR 401 HB 0.05 0.13 -0.21 -0.04 4.32 4.24 3i8rB1 THR 401 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 3i8rB1 ALA 402 H 0.05 0.14 0.08 -0.55 8.40 8.12 3i8rB1 ALA 402 HA 0.05 -0.01 0.41 -0.75 4.34 4.05 3i8rB1 ALA 402 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.35 3i8rB1 SER 403 H 0.04 0.04 0.22 -0.55 8.46 8.21 3i8rB1 SER 403 HA 0.02 0.28 0.58 -0.75 4.49 4.62 3i8rB1 SER 403 HB2 0.01 0.04 0.17 -0.04 3.95 4.12 3i8rB1 SER 403 HB3 0.01 0.21 0.16 -0.04 3.93 4.27 3i8rB1 PRO 404 HA 0.02 0.10 0.41 -0.51 4.44 4.46 3i8rB1 PRO 404 HB2 0.01 -0.02 0.13 -0.04 2.28 2.36 3i8rB1 PRO 404 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 3i8rB1 PRO 404 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 3i8rB1 PRO 404 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3i8rB1 PRO 404 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 3i8rB1 PRO 404 HD3 0.01 0.26 0.24 -0.04 3.65 4.11 3i8rB1 ALA 405 H 0.02 0.15 -0.20 -0.55 8.40 7.82 3i8rB1 ALA 405 HA 0.05 0.08 0.26 -0.75 4.34 3.98 3i8rB1 ALA 405 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 3i8rB1 VAL 406 H 0.05 0.08 -0.27 -0.55 8.24 7.55 3i8rB1 VAL 406 HA 0.09 0.06 0.59 -0.75 4.13 4.11 3i8rB1 VAL 406 HB 0.07 -0.01 0.14 -0.04 2.12 2.27 3i8rB1 VAL 406 HG13 0.09 0.02 -0.02 -0.04 0.97 1.02 3i8rB1 VAL 406 HG23 0.19 0.00 0.04 -0.04 0.95 1.14 3i8rB1 ILE 407 H 0.01 0.65 -0.22 -0.55 8.25 8.15 3i8rB1 ILE 407 HA -0.02 0.01 0.42 -0.75 4.18 3.83 3i8rB1 ILE 407 HB 0.01 0.17 0.17 -0.04 1.89 2.19 3i8rB1 ILE 407 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.39 3i8rB1 ILE 407 HG13 0.01 0.05 -0.16 -0.04 1.21 1.07 3i8rB1 ILE 407 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3i8rB1 ILE 407 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3i8rB1 ASP 408 H 0.00 0.45 -0.19 -0.55 8.40 8.11 3i8rB1 ASP 408 HA -0.01 0.03 0.32 -0.75 4.63 4.21 3i8rB1 ASP 408 HB2 0.10 0.13 0.18 -0.04 2.71 3.08 3i8rB1 ASP 408 HB3 0.24 -0.04 0.02 -0.04 2.70 2.88 3i8rB1 TYR 409 H -0.11 0.51 -0.11 -0.55 8.29 8.03 3i8rB1 TYR 409 HA -1.58 0.01 0.39 -0.75 4.56 2.63 3i8rB1 TYR 409 HB2 -0.40 0.14 0.13 -0.04 3.06 2.89 3i8rB1 TYR 409 HB3 -0.32 0.01 0.13 -0.04 2.98 2.76 3i8rB1 TYR 409 HD2 -0.64 -0.03 -0.03 -0.04 7.15 6.41 3i8rB1 TYR 409 HE2 -0.84 -0.01 -0.05 -0.04 6.85 5.90 3i8rB1 VAL 410 H -0.14 0.74 0.00 -0.55 8.24 8.30 3i8rB1 VAL 410 HA -0.24 -0.03 0.61 -0.75 4.13 3.72 3i8rB1 VAL 410 HB -0.09 0.14 0.13 -0.04 2.12 2.26 3i8rB1 VAL 410 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 3i8rB1 VAL 410 HG23 -0.13 -0.01 -0.02 -0.04 0.95 0.75 3i8rB1 ASN 411 H -0.11 0.61 -0.23 -0.55 8.53 8.25 3i8rB1 ASN 411 HA -0.06 -0.00 0.26 -0.75 4.76 4.21 3i8rB1 ASN 411 HB2 -0.05 0.13 0.20 -0.04 2.88 3.12 3i8rB1 ASN 411 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 3i8rB1 ASN 411 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 3i8rB1 ASN 411 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.61 3i8rB1 ARG 412 H -0.18 0.54 -0.15 -0.55 8.46 8.11 3i8rB1 ARG 412 HA -0.01 0.01 0.48 -0.75 4.34 4.07 3i8rB1 ARG 412 HB2 0.10 0.01 0.09 -0.04 1.90 2.06 3i8rB1 ARG 412 HB3 -0.25 0.12 0.14 -0.04 1.80 1.77 3i8rB1 ARG 412 HG2 0.40 -0.00 -0.05 -0.04 1.67 1.97 3i8rB1 ARG 412 HG3 0.01 -0.03 -0.30 -0.04 1.67 1.32 3i8rB1 ARG 412 HD2 0.06 -0.06 0.11 -0.04 3.22 3.29 3i8rB1 ARG 412 HD3 0.15 0.03 0.01 -0.04 3.22 3.37 3i8rB1 LEU 413 H -0.22 0.65 -0.04 -0.55 8.37 8.21 3i8rB1 LEU 413 HA -0.22 -0.02 0.57 -0.75 4.35 3.93 3i8rB1 LEU 413 HB2 -0.23 0.08 0.10 -0.04 1.64 1.55 3i8rB1 LEU 413 HB3 -0.19 -0.01 -0.14 -0.04 1.64 1.26 3i8rB1 LEU 413 HG -0.33 0.14 0.06 -0.04 1.64 1.47 3i8rB1 LEU 413 HD13 -0.58 -0.03 -0.05 -0.04 0.93 0.22 3i8rB1 LEU 413 HD23 -0.42 -0.02 -0.00 -0.04 0.89 0.40 3i8rB1 GLU 414 H -0.10 0.59 -0.26 -0.55 8.60 8.28 3i8rB1 GLU 414 HA -0.06 0.01 0.44 -0.75 4.29 3.93 3i8rB1 GLU 414 HB2 -0.06 0.12 0.15 -0.04 2.09 2.27 3i8rB1 GLU 414 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.93 3i8rB1 GLU 414 HG2 -0.07 -0.05 -0.01 -0.04 2.34 2.17 3i8rB1 GLU 414 HG3 -0.10 0.15 0.04 -0.04 2.34 2.39 3i8rB1 GLU 415 H -0.04 0.42 -0.19 -0.55 8.60 8.23 3i8rB1 GLU 415 HA -0.01 0.02 0.31 -0.75 4.29 3.86 3i8rB1 GLU 415 HB2 -0.00 0.06 0.13 -0.04 2.09 2.24 3i8rB1 GLU 415 HB3 0.00 0.11 0.24 -0.04 1.99 2.30 3i8rB1 GLU 415 HG2 0.02 -0.03 -0.10 -0.04 2.34 2.19 3i8rB1 GLU 415 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3i8rB1 ILE 416 H -0.03 0.64 -0.08 -0.55 8.25 8.23 3i8rB1 ILE 416 HA 0.02 -0.06 0.40 -0.75 4.18 3.79 3i8rB1 ILE 416 HB -0.06 0.15 0.15 -0.04 1.89 2.09 3i8rB1 ILE 416 HG12 0.06 -0.11 0.00 -0.04 1.49 1.41 3i8rB1 ILE 416 HG13 0.02 0.11 0.06 -0.04 1.21 1.36 3i8rB1 ILE 416 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 3i8rB1 ILE 416 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 3i8rB1 ARG 417 H -0.03 0.56 -0.18 -0.55 8.46 8.26 3i8rB1 ARG 417 HA -0.00 0.01 0.61 -0.75 4.34 4.20 3i8rB1 ARG 417 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 3i8rB1 ARG 417 HB3 -0.03 0.14 0.15 -0.04 1.80 2.02 3i8rB1 ARG 417 HG2 -0.01 0.01 -0.23 -0.04 1.67 1.40 3i8rB1 ARG 417 HG3 -0.00 0.06 -0.11 -0.04 1.67 1.58 3i8rB1 ARG 417 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3i8rB1 ARG 417 HD3 -0.03 -0.06 -0.12 -0.04 3.22 2.97 3i8rB1 ASP 418 H -0.02 0.60 -0.05 -0.55 8.40 8.39 3i8rB1 ASP 418 HA -0.01 0.02 0.38 -0.75 4.63 4.27 3i8rB1 ASP 418 HB2 -0.01 0.03 0.14 -0.04 2.71 2.84 3i8rB1 ASP 418 HB3 -0.01 -0.05 -0.05 -0.04 2.70 2.55 3i8rB1 ASN 419 H -0.00 0.65 -0.10 -0.55 8.53 8.53 3i8rB1 ASN 419 HA -0.01 0.09 0.68 -0.75 4.76 4.77 3i8rB1 ASN 419 HB2 0.01 0.02 -0.00 -0.04 2.88 2.87 3i8rB1 ASN 419 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.65 3i8rB1 ASN 419 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 3i8rB1 ASN 419 HD22 0.02 -0.07 -0.07 -0.04 7.74 7.58 3i8rB1 VAL 420 H -0.01 0.32 -0.51 -0.55 8.24 7.50 3i8rB1 VAL 420 HA -0.01 0.04 0.26 -0.75 4.13 3.67 3i8rB1 VAL 420 HB -0.02 0.05 0.10 -0.04 2.12 2.21 3i8rB1 VAL 420 HG13 -0.00 -0.04 -0.02 -0.04 0.97 0.86 3i8rB1 VAL 420 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.75 3i8rB1 ASP 421 H -0.00 0.47 -0.01 -0.55 8.40 8.30 3i8rB1 ASP 421 HA -0.06 0.11 0.53 -0.75 4.63 4.45 3i8rB1 ASP 421 HB2 0.04 0.11 -0.03 -0.04 2.71 2.78 3i8rB1 ASP 421 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 3i8rB1 GLY 422 H -0.29 0.35 0.21 -0.55 8.43 8.16 3i8rB1 GLY 422 HA2 -0.10 0.07 0.23 -0.51 4.01 3.70 3i8rB1 GLY 422 HA3 -0.96 0.09 0.28 -0.51 4.01 2.91 3i8rB1 PRO 423 HA 0.18 0.08 0.46 -0.51 4.44 4.64 3i8rB1 PRO 423 HB2 0.15 0.02 0.02 -0.04 2.28 2.42 3i8rB1 PRO 423 HB3 0.11 0.10 0.07 -0.04 2.02 2.25 3i8rB1 PRO 423 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 3i8rB1 PRO 423 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 3i8rB1 PRO 423 HD2 -0.18 0.09 0.07 -0.04 3.68 3.62 3i8rB1 PRO 423 HD3 -0.83 0.15 0.19 -0.04 3.65 3.12 3i8rB1 ALA 424 H 0.06 0.15 -0.31 -0.55 8.40 7.75 3i8rB1 ALA 424 HA -0.04 0.04 0.41 -0.75 4.34 4.00 3i8rB1 ALA 424 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 3i8rB1 LEU 425 H 0.08 0.60 -0.12 -0.55 8.37 8.39 3i8rB1 LEU 425 HA 0.19 -0.02 0.42 -0.75 4.35 4.19 3i8rB1 LEU 425 HB2 0.08 0.06 -0.01 -0.04 1.64 1.74 3i8rB1 LEU 425 HB3 0.12 0.12 0.07 -0.04 1.64 1.92 3i8rB1 LEU 425 HG 0.11 0.09 -0.28 -0.04 1.64 1.53 3i8rB1 LEU 425 HD13 0.16 -0.01 -0.28 -0.04 0.93 0.76 3i8rB1 LEU 425 HD23 0.16 -0.03 -0.05 -0.04 0.89 0.92 3i8rB1 VAL 426 H 0.18 0.57 -0.18 -0.55 8.24 8.26 3i8rB1 VAL 426 HA 0.19 0.00 0.30 -0.75 4.13 3.88 3i8rB1 VAL 426 HB 0.19 0.13 0.16 -0.04 2.12 2.56 3i8rB1 VAL 426 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 3i8rB1 VAL 426 HG23 0.20 0.02 -0.05 -0.04 0.95 1.08 3i8rB1 ALA 427 H 0.14 0.48 -0.22 -0.55 8.40 8.26 3i8rB1 ALA 427 HA 0.14 -0.02 0.32 -0.75 4.34 4.04 3i8rB1 ALA 427 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 3i8rB1 HIS 428 H 0.28 0.48 -0.15 -0.55 8.41 8.48 3i8rB1 HIS 428 HA 0.11 -0.01 0.35 -0.75 4.63 4.32 3i8rB1 HIS 428 HB2 0.13 0.15 0.14 -0.04 3.26 3.64 3i8rB1 HIS 428 HB3 0.09 -0.06 -0.02 -0.04 3.20 3.17 3i8rB1 HIS 428 HD2 0.08 0.23 -0.07 -0.04 6.97 7.16 3i8rB1 HIS 428 HE1 0.31 -0.02 -0.05 -0.04 7.75 7.95 3i8rB1 HIS 429 H 0.41 0.61 -0.21 -0.55 8.41 8.68 3i8rB1 HIS 429 HA 0.34 -0.02 0.47 -0.75 4.63 4.66 3i8rB1 HIS 429 HB2 0.29 0.12 0.05 -0.04 3.26 3.69 3i8rB1 HIS 429 HB3 0.34 0.11 0.10 -0.04 3.20 3.71 3i8rB1 HIS 429 HD2 0.34 -0.02 -0.07 -0.04 6.97 7.17 3i8rB1 HIS 429 HE1 0.37 0.13 -0.00 -0.04 7.75 8.21 3i8rB1 TYR 430 H 0.49 0.68 -0.08 -0.55 8.29 8.83 3i8rB1 TYR 430 HA 0.37 -0.04 0.41 -0.75 4.56 4.55 3i8rB1 TYR 430 HB2 0.31 -0.02 0.07 -0.04 3.06 3.38 3i8rB1 TYR 430 HB3 0.20 0.18 0.19 -0.04 2.98 3.51 3i8rB1 TYR 430 HD2 0.25 0.03 -0.04 -0.04 7.15 7.36 3i8rB1 TYR 430 HE2 0.22 0.01 -0.11 -0.04 6.85 6.93 3i8rB1 VAL 431 H 0.18 0.52 -0.17 -0.55 8.24 8.22 3i8rB1 VAL 431 HA -0.25 -0.00 0.18 -0.75 4.13 3.30 3i8rB1 VAL 431 HB -0.07 0.07 0.14 -0.04 2.12 2.21 3i8rB1 VAL 431 HG13 -0.61 -0.03 -0.17 -0.04 0.97 0.12 3i8rB1 VAL 431 HG23 0.25 0.04 0.07 -0.04 0.95 1.27 3i8rB1 ARG 432 H -0.09 0.45 -0.22 -0.55 8.46 8.05 3i8rB1 ARG 432 HA -0.07 0.07 0.51 -0.75 4.34 4.10 3i8rB1 ARG 432 HB2 -0.44 0.10 0.17 -0.04 1.90 1.69 3i8rB1 ARG 432 HB3 -0.36 -0.03 -0.04 -0.04 1.80 1.33 3i8rB1 ARG 432 HG2 -0.11 0.05 -0.01 -0.04 1.67 1.57 3i8rB1 ARG 432 HG3 -0.45 -0.04 -0.03 -0.04 1.67 1.11 3i8rB1 ARG 432 HD2 -0.07 0.02 -0.17 -0.04 3.22 2.97 3i8rB1 ARG 432 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.11 3i8rB1 TYR 433 H -0.18 0.69 0.12 -0.55 8.29 8.36 3i8rB1 TYR 433 HA 0.03 0.04 0.14 -0.75 4.56 4.02 3i8rB1 TYR 433 HB2 -0.30 0.10 0.09 -0.04 3.06 2.92 3i8rB1 TYR 433 HB3 -0.20 -0.02 0.02 -0.04 2.98 2.75 3i8rB1 TYR 433 HD2 -0.46 0.05 0.04 -0.04 7.15 6.74 3i8rB1 TYR 433 HE2 0.12 0.01 -0.06 -0.04 6.85 6.88 3i8rB1 LEU 434 H -0.16 0.52 -0.04 -0.55 8.37 8.14 3i8rB1 LEU 434 HA -0.28 0.04 0.32 -0.75 4.35 3.68 3i8rB1 LEU 434 HB2 -0.29 -0.03 0.11 -0.04 1.64 1.39 3i8rB1 LEU 434 HB3 -0.40 0.11 0.05 -0.04 1.64 1.36 3i8rB1 LEU 434 HG -0.08 -0.03 -0.01 -0.04 1.64 1.47 3i8rB1 LEU 434 HD13 -0.20 -0.01 0.03 -0.04 0.93 0.72 3i8rB1 LEU 434 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.03 3i8rB1 GLY 435 H -0.12 0.35 -0.36 -0.55 8.43 7.75 3i8rB1 GLY 435 HA2 0.04 -0.08 0.49 -0.51 4.01 3.95 3i8rB1 GLY 435 HA3 0.04 0.16 0.29 -0.51 4.01 3.99 3i8rB1 ASP 436 H 0.07 0.58 -0.06 -0.55 8.40 8.45 3i8rB1 ASP 436 HA 0.23 -0.08 0.37 -0.75 4.63 4.39 3i8rB1 ASP 436 HB2 0.22 0.13 0.13 -0.04 2.71 3.15 3i8rB1 ASP 436 HB3 0.18 0.05 0.00 -0.04 2.70 2.90 3i8rB1 LEU 437 H -0.06 0.44 -0.39 -0.55 8.37 7.81 3i8rB1 LEU 437 HA -0.14 0.09 0.30 -0.75 4.35 3.84 3i8rB1 LEU 437 HB2 -0.18 0.09 0.07 -0.04 1.64 1.58 3i8rB1 LEU 437 HB3 -0.20 -0.10 0.11 -0.04 1.64 1.41 3i8rB1 LEU 437 HG -0.59 0.12 0.01 -0.04 1.64 1.14 3i8rB1 LEU 437 HD13 -0.26 -0.04 -0.12 -0.04 0.93 0.47 3i8rB1 LEU 437 HD23 -1.12 -0.01 -0.04 -0.04 0.89 -0.33 3i8rB1 SER 438 H 0.04 0.35 -0.70 -0.55 8.46 7.61 3i8rB1 SER 438 HA 0.02 0.09 0.68 -0.75 4.49 4.52 3i8rB1 SER 438 HB2 0.03 0.03 0.34 -0.04 3.95 4.31 3i8rB1 SER 438 HB3 0.03 -0.07 0.15 -0.04 3.93 4.00 3i8rB1 GLY 439 H 0.09 0.17 0.22 -0.55 8.43 8.36 3i8rB1 GLY 439 HA2 0.07 0.03 0.42 -0.51 4.01 4.02 3i8rB1 GLY 439 HA3 0.13 0.04 0.36 -0.51 4.01 4.03 3i8rB1 GLY 440 H 0.17 0.59 -0.11 -0.55 8.43 8.53 3i8rB1 GLY 440 HA2 0.26 -0.07 0.48 -0.51 4.01 4.17 3i8rB1 GLY 440 HA3 0.39 0.15 0.35 -0.51 4.01 4.39 3i8rB1 GLN 441 H 0.10 0.38 -0.40 -0.55 8.47 8.00 3i8rB1 GLN 441 HA 0.06 0.06 0.46 -0.75 4.36 4.19 3i8rB1 GLN 441 HB2 0.04 0.09 0.09 -0.04 2.15 2.33 3i8rB1 GLN 441 HB3 0.04 -0.09 0.05 -0.04 2.02 1.97 3i8rB1 GLN 441 HG2 0.09 0.05 -0.16 -0.04 2.40 2.33 3i8rB1 GLN 441 HG3 0.05 -0.04 0.02 -0.04 2.39 2.38 3i8rB1 GLN 441 HE21 0.28 0.48 0.12 -0.04 6.97 7.80 3i8rB1 GLN 441 HE22 0.23 0.38 0.10 -0.04 7.69 8.35 3i8rB1 VAL 442 H 0.01 0.30 -0.14 -0.55 8.24 7.86 3i8rB1 VAL 442 HA -0.05 0.10 0.76 -0.75 4.13 4.19 3i8rB1 VAL 442 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 3i8rB1 VAL 442 HG13 0.01 0.02 0.09 -0.04 0.97 1.05 3i8rB1 VAL 442 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 3i8rB1 ILE 443 H -0.06 0.53 -0.02 -0.55 8.25 8.15 3i8rB1 ILE 443 HA -0.10 0.02 0.43 -0.75 4.18 3.78 3i8rB1 ILE 443 HB -0.14 0.12 0.18 -0.04 1.89 2.01 3i8rB1 ILE 443 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 3i8rB1 ILE 443 HG13 0.01 0.06 0.05 -0.04 1.21 1.30 3i8rB1 ILE 443 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 3i8rB1 ILE 443 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.86 3i8rB1 ALA 444 H -0.46 0.57 -0.21 -0.55 8.40 7.75 3i8rB1 ALA 444 HA -0.49 -0.02 0.40 -0.75 4.34 3.47 3i8rB1 ALA 444 HB3 -0.23 0.03 0.05 -0.04 1.41 1.22 3i8rB1 ARG 445 H -0.15 0.33 -0.27 -0.55 8.46 7.81 3i8rB1 ARG 445 HA -0.11 0.01 0.50 -0.75 4.34 3.99 3i8rB1 ARG 445 HB2 -0.09 0.17 0.21 -0.04 1.90 2.15 3i8rB1 ARG 445 HB3 -0.09 -0.05 0.10 -0.04 1.80 1.72 3i8rB1 ARG 445 HG2 -0.06 -0.06 0.06 -0.04 1.67 1.57 3i8rB1 ARG 445 HG3 -0.06 0.27 0.16 -0.04 1.67 2.00 3i8rB1 ARG 445 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 3i8rB1 ARG 445 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.16 3i8rB1 MET 446 H -0.15 0.46 -0.20 -0.55 8.47 8.03 3i8rB1 MET 446 HA -0.22 0.01 0.34 -0.75 4.52 3.89 3i8rB1 MET 446 HB2 -0.10 0.10 0.20 -0.04 2.15 2.30 3i8rB1 MET 446 HB3 0.00 0.08 0.08 -0.04 2.03 2.15 3i8rB1 MET 446 HG2 -0.06 -0.00 0.03 -0.04 2.63 2.56 3i8rB1 MET 446 HG3 -0.08 0.11 0.05 -0.04 2.56 2.59 3i8rB1 MET 446 HE3 -0.02 -0.04 -0.10 -0.04 2.10 1.89 3i8rB1 MET 447 H -0.22 0.51 -0.11 -0.55 8.47 8.10 3i8rB1 MET 447 HA -0.16 0.04 0.52 -0.75 4.52 4.16 3i8rB1 MET 447 HB2 -0.40 0.13 0.11 -0.04 2.15 1.94 3i8rB1 MET 447 HB3 -0.62 -0.09 0.01 -0.04 2.03 1.28 3i8rB1 MET 447 HG2 -0.30 0.25 0.04 -0.04 2.63 2.58 3i8rB1 MET 447 HG3 -1.01 -0.06 -0.03 -0.04 2.56 1.42 3i8rB1 MET 447 HE3 -0.01 0.04 -0.25 -0.04 2.10 1.85 3i8rB1 GLN 448 H -0.17 0.51 -0.17 -0.55 8.47 8.09 3i8rB1 GLN 448 HA -0.08 0.11 0.48 -0.75 4.36 4.10 3i8rB1 GLN 448 HB2 -0.12 0.13 0.21 -0.04 2.15 2.33 3i8rB1 GLN 448 HB3 -0.09 -0.05 -0.03 -0.04 2.02 1.80 3i8rB1 GLN 448 HG2 -0.06 0.32 -0.02 -0.04 2.40 2.60 3i8rB1 GLN 448 HG3 -0.08 0.08 -0.01 -0.04 2.39 2.34 3i8rB1 GLN 448 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.81 3i8rB1 GLN 448 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.54 3i8rB1 ARG 449 H -0.21 0.50 -0.11 -0.55 8.46 8.08 3i8rB1 ARG 449 HA -0.17 0.03 0.33 -0.75 4.34 3.79 3i8rB1 ARG 449 HB2 -0.22 -0.03 0.10 -0.04 1.90 1.71 3i8rB1 ARG 449 HB3 -0.42 0.05 0.18 -0.04 1.80 1.56 3i8rB1 ARG 449 HG2 -0.49 0.06 -0.41 -0.04 1.67 0.79 3i8rB1 ARG 449 HG3 -0.21 -0.04 -0.01 -0.04 1.67 1.36 3i8rB1 ARG 449 HD2 -0.24 -0.02 -0.04 -0.04 3.22 2.88 3i8rB1 ARG 449 HD3 -0.19 -0.05 -0.01 -0.04 3.22 2.93 3i8rB1 HIS 450 H -0.42 0.72 0.07 -0.55 8.41 8.23 3i8rB1 HIS 450 HA -0.29 0.11 0.67 -0.75 4.63 4.37 3i8rB1 HIS 450 HB2 -1.13 0.04 0.10 -0.04 3.26 2.23 3i8rB1 HIS 450 HB3 -1.16 -0.03 0.01 -0.04 3.20 1.97 3i8rB1 HIS 450 HD2 -0.30 -0.00 0.02 -0.04 6.97 6.64 3i8rB1 HIS 450 HE1 -0.12 -0.04 -0.05 -0.04 7.75 7.48 3i8rB1 TYR 451 H -0.15 0.40 -0.21 -0.55 8.29 7.79 3i8rB1 TYR 451 HA 0.00 0.25 1.00 -0.75 4.56 5.06 3i8rB1 TYR 451 HB2 -0.08 0.10 0.06 -0.04 3.06 3.10 3i8rB1 TYR 451 HB3 -0.01 -0.17 0.12 -0.04 2.98 2.87 3i8rB1 TYR 451 HD2 -0.07 0.06 -0.08 -0.04 7.15 7.02 3i8rB1 TYR 451 HE2 -0.08 0.20 -0.26 -0.04 6.85 6.67 3i8rB1 GLY 452 H -0.03 0.35 -0.14 -0.55 8.43 8.06 3i8rB1 GLY 452 HA2 -0.02 0.15 0.35 -0.51 4.01 3.98 3i8rB1 GLY 452 HA3 0.01 -0.02 0.38 -0.51 4.01 3.88 3i8rB1 VAL 453 H 0.00 0.20 -0.26 -0.55 8.24 7.64 3i8rB1 VAL 453 HA 0.03 0.00 0.35 -0.75 4.13 3.76 3i8rB1 VAL 453 HB -0.09 -0.04 -0.27 -0.04 2.12 1.68 3i8rB1 VAL 453 HG13 0.07 0.04 -0.21 -0.04 0.97 0.83 3i8rB1 VAL 453 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 3i8rB1 ASP 454 H 0.02 0.06 0.16 -0.55 8.40 8.10 3i8rB1 ASP 454 HA -0.01 0.22 0.42 -0.75 4.63 4.50 3i8rB1 ASP 454 HB2 0.01 -0.07 0.11 -0.04 2.71 2.71 3i8rB1 ASP 454 HB3 -0.00 -0.06 0.12 -0.04 2.70 2.72 3i8rB1 PRO 455 HA 0.01 0.12 0.46 -0.51 4.44 4.52 3i8rB1 PRO 455 HB2 -0.03 0.00 0.01 -0.04 2.28 2.22 3i8rB1 PRO 455 HB3 -0.03 0.05 0.06 -0.04 2.02 2.07 3i8rB1 PRO 455 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 3i8rB1 PRO 455 HG3 -0.02 0.10 0.06 -0.04 2.03 2.12 3i8rB1 PRO 455 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 3i8rB1 PRO 455 HD3 -0.02 0.26 0.17 -0.04 3.65 4.02 3i8rB1 GLU 456 H -0.00 0.13 -0.33 -0.55 8.60 7.85 3i8rB1 GLU 456 HA -0.02 0.08 0.32 -0.75 4.29 3.92 3i8rB1 GLU 456 HB2 -0.00 0.03 -0.06 -0.04 2.09 2.02 3i8rB1 GLU 456 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 3i8rB1 GLU 456 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 3i8rB1 GLU 456 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 3i8rB1 ALA 457 H 0.03 0.46 -0.57 -0.55 8.40 7.78 3i8rB1 ALA 457 HA 0.02 0.15 0.94 -0.75 4.34 4.70 3i8rB1 ALA 457 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 3i8rB1 LEU 458 H 0.07 0.50 -0.35 -0.55 8.37 8.05 3i8rB1 LEU 458 HA 0.31 0.11 0.68 -0.75 4.35 4.69 3i8rB1 LEU 458 HB2 0.10 0.09 0.06 -0.04 1.64 1.86 3i8rB1 LEU 458 HB3 0.25 -0.07 0.13 -0.04 1.64 1.92 3i8rB1 LEU 458 HG 0.11 0.00 -0.48 -0.04 1.64 1.23 3i8rB1 LEU 458 HD13 -0.03 -0.00 -0.20 -0.04 0.93 0.66 3i8rB1 LEU 458 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 3i8rB1 GLY 459 H 0.05 0.18 -0.22 -0.55 8.43 7.90 3i8rB1 GLY 459 HA2 0.03 0.08 0.39 -0.51 4.01 4.01 3i8rB1 GLY 459 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 3i8rB1 PHE 460 H 0.08 0.06 -0.44 -0.55 8.34 7.48 3i8rB1 PHE 460 HA -0.34 0.04 0.24 -0.75 4.62 3.81 3i8rB1 PHE 460 HB2 -0.32 -0.04 -0.04 -0.04 3.15 2.71 3i8rB1 PHE 460 HB3 -0.49 -0.00 -0.07 -0.04 3.06 2.46 3i8rB1 PHE 460 HD2 -1.30 -0.00 -0.12 -0.04 7.28 5.81 3i8rB1 PHE 460 HE2 -0.79 -0.04 -0.08 -0.04 7.38 6.44 3i8rB1 PHE 460 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 3i8rB1 TYR 461 H 0.06 0.26 -0.38 -0.55 8.29 7.68 3i8rB1 TYR 461 HA -0.27 0.13 0.63 -0.75 4.56 4.29 3i8rB1 TYR 461 HB2 0.07 0.10 0.03 -0.04 3.06 3.22 3i8rB1 TYR 461 HB3 0.06 0.01 0.03 -0.04 2.98 3.04 3i8rB1 TYR 461 HD2 0.17 0.03 -0.01 -0.04 7.15 7.31 3i8rB1 TYR 461 HE2 0.42 -0.02 -0.03 -0.04 6.85 7.18 3i8rB1 HIS 462 H -0.06 0.43 -0.36 -0.55 8.41 7.87 3i8rB1 HIS 462 HA 0.00 0.11 0.86 -0.75 4.63 4.84 3i8rB1 HIS 462 HB2 -0.00 -0.00 -0.07 -0.04 3.26 3.15 3i8rB1 HIS 462 HB3 -0.08 0.05 0.12 -0.04 3.20 3.25 3i8rB1 HIS 462 HD2 -0.05 -0.05 -0.23 -0.04 6.97 6.60 3i8rB1 HIS 462 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 3i8rB1 PHE 463 H -0.22 0.20 0.06 -0.55 8.34 7.82 3i8rB1 PHE 463 HA -0.20 0.23 0.84 -0.75 4.62 4.73 3i8rB1 PHE 463 HB2 -0.27 -0.01 0.14 -0.04 3.15 2.97 3i8rB1 PHE 463 HB3 -0.27 0.00 -0.07 -0.04 3.06 2.68 3i8rB1 PHE 463 HD2 -0.19 0.06 -0.10 -0.04 7.28 7.02 3i8rB1 PHE 463 HE2 -0.14 0.09 -0.14 -0.04 7.38 7.15 3i8rB1 PHE 463 HZ -0.15 -0.09 -0.08 -0.04 7.32 6.96 3i8rB1 GLU 464 H -0.09 0.29 0.09 -0.55 8.60 8.35 3i8rB1 GLU 464 HA 0.02 -0.03 0.46 -0.75 4.29 3.99 3i8rB1 GLU 464 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 3i8rB1 GLU 464 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.94 3i8rB1 GLU 464 HG2 0.17 0.06 -0.01 -0.04 2.34 2.51 3i8rB1 GLU 464 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 3i8rB1 GLY 465 H 0.02 0.11 0.14 -0.55 8.43 8.15 3i8rB1 GLY 465 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 3i8rB1 GLY 465 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 3i8rB1 ILE 466 H -0.07 0.57 -0.46 -0.55 8.25 7.75 3i8rB1 ILE 466 HA -0.05 0.12 0.65 -0.75 4.18 4.15 3i8rB1 ILE 466 HB -0.20 0.06 0.08 -0.04 1.89 1.79 3i8rB1 ILE 466 HG12 -0.30 0.05 -0.18 -0.04 1.49 1.03 3i8rB1 ILE 466 HG13 -0.16 0.08 -0.52 -0.04 1.21 0.56 3i8rB1 ILE 466 HG23 -0.28 -0.03 -0.22 -0.04 0.93 0.36 3i8rB1 ILE 466 HD13 -1.06 -0.01 -0.14 -0.04 0.88 -0.37 3i8rB1 ALA 467 H 0.00 0.15 -0.09 -0.55 8.40 7.91 3i8rB1 ALA 467 HA -0.00 0.17 0.50 -0.75 4.34 4.26 3i8rB1 ALA 467 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 3i8rB1 LYS 468 H 0.02 0.11 -0.05 -0.55 8.42 7.95 3i8rB1 LYS 468 HA 0.02 0.19 0.73 -0.75 4.32 4.51 3i8rB1 LYS 468 HB2 0.04 0.02 0.21 -0.04 1.87 2.10 3i8rB1 LYS 468 HB3 0.03 -0.10 0.13 -0.04 1.79 1.81 3i8rB1 LYS 468 HG2 0.02 0.08 -0.04 -0.04 1.46 1.48 3i8rB1 LYS 468 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 3i8rB1 LYS 468 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3i8rB1 LYS 468 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 3i8rB1 LYS 468 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 3i8rB1 LYS 468 HE3 0.03 -0.06 0.04 -0.04 2.99 2.97 3i8rB1 LEU 469 H 0.01 0.48 0.06 -0.55 8.37 8.37 3i8rB1 LEU 469 HA -0.01 0.06 0.27 -0.75 4.35 3.92 3i8rB1 LEU 469 HB2 -0.00 -0.03 0.19 -0.04 1.64 1.76 3i8rB1 LEU 469 HB3 -0.03 0.12 0.14 -0.04 1.64 1.84 3i8rB1 LEU 469 HG -0.04 0.10 -0.01 -0.04 1.64 1.65 3i8rB1 LEU 469 HD13 0.01 0.03 0.10 -0.04 0.93 1.03 3i8rB1 LEU 469 HD23 -0.15 0.01 0.05 -0.04 0.89 0.76 3i8rB1 LYS 470 H 0.02 0.11 -0.14 -0.55 8.42 7.86 3i8rB1 LYS 470 HA 0.03 0.12 0.33 -0.75 4.32 4.04 3i8rB1 LYS 470 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 3i8rB1 LYS 470 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 3i8rB1 LYS 470 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 3i8rB1 LYS 470 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 3i8rB1 LYS 470 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 3i8rB1 LYS 470 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3i8rB1 LYS 470 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3i8rB1 LYS 470 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3i8rB1 VAL 471 H 0.04 0.13 -0.21 -0.55 8.24 7.65 3i8rB1 VAL 471 HA 0.03 0.07 0.38 -0.75 4.13 3.85 3i8rB1 VAL 471 HB 0.05 0.08 0.14 -0.04 2.12 2.36 3i8rB1 VAL 471 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 3i8rB1 VAL 471 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 3i8rB1 TYR 472 H 0.15 0.54 -0.09 -0.55 8.29 8.34 3i8rB1 TYR 472 HA 0.01 0.04 0.33 -0.75 4.56 4.18 3i8rB1 TYR 472 HB2 -0.04 -0.00 0.03 -0.04 3.06 3.01 3i8rB1 TYR 472 HB3 -0.07 0.09 0.05 -0.04 2.98 3.01 3i8rB1 TYR 472 HD2 -0.07 0.00 -0.16 -0.04 7.15 6.89 3i8rB1 TYR 472 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 3i8rB1 LYS 473 H 0.12 0.67 -0.11 -0.55 8.42 8.54 3i8rB1 LYS 473 HA 0.10 0.01 0.47 -0.75 4.32 4.14 3i8rB1 LYS 473 HB2 0.05 0.08 0.14 -0.04 1.87 2.10 3i8rB1 LYS 473 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 3i8rB1 LYS 473 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 3i8rB1 LYS 473 HG3 0.03 0.10 0.09 -0.04 1.46 1.64 3i8rB1 LYS 473 HD2 0.00 -0.08 -0.05 -0.04 1.69 1.52 3i8rB1 LYS 473 HD3 -0.04 0.08 -0.20 -0.04 1.68 1.49 3i8rB1 LYS 473 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 3i8rB1 LYS 473 HE3 0.02 -0.03 -0.19 -0.04 2.99 2.75 3i8rB1 ASP 474 H 0.04 0.59 -0.15 -0.55 8.40 8.34 3i8rB1 ASP 474 HA 0.04 0.00 0.49 -0.75 4.63 4.41 3i8rB1 ASP 474 HB2 0.02 0.07 0.14 -0.04 2.71 2.91 3i8rB1 ASP 474 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 3i8rB1 GLU 475 H -0.03 0.61 -0.11 -0.55 8.60 8.52 3i8rB1 GLU 475 HA -0.05 -0.01 0.35 -0.75 4.29 3.83 3i8rB1 GLU 475 HB2 -0.22 0.10 0.12 -0.04 2.09 2.05 3i8rB1 GLU 475 HB3 -0.13 -0.04 0.01 -0.04 1.99 1.78 3i8rB1 GLU 475 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 3i8rB1 GLU 475 HG3 -0.04 0.12 0.07 -0.04 2.34 2.45 3i8rB1 TYR 476 H -0.01 0.61 -0.17 -0.55 8.29 8.16 3i8rB1 TYR 476 HA -0.11 0.03 0.50 -0.75 4.56 4.22 3i8rB1 TYR 476 HB2 -0.15 0.09 0.12 -0.04 3.06 3.09 3i8rB1 TYR 476 HB3 0.01 0.11 0.19 -0.04 2.98 3.25 3i8rB1 TYR 476 HD2 0.11 0.03 -0.11 -0.04 7.15 7.14 3i8rB1 TYR 476 HE2 0.43 0.02 -0.05 -0.04 6.85 7.21 3i8rB1 ARG 477 H 0.15 0.64 -0.09 -0.55 8.46 8.61 3i8rB1 ARG 477 HA 0.13 -0.03 0.40 -0.75 4.34 4.08 3i8rB1 ARG 477 HB2 0.07 0.16 0.21 -0.04 1.90 2.29 3i8rB1 ARG 477 HB3 0.06 -0.11 0.03 -0.04 1.80 1.74 3i8rB1 ARG 477 HG2 0.21 -0.08 0.04 -0.04 1.67 1.80 3i8rB1 ARG 477 HG3 0.19 0.20 0.09 -0.04 1.67 2.11 3i8rB1 ARG 477 HD2 0.08 0.02 -0.03 -0.04 3.22 3.24 3i8rB1 ARG 477 HD3 0.08 -0.08 -0.04 -0.04 3.22 3.14 3i8rB1 GLU 478 H -0.00 0.69 -0.10 -0.55 8.60 8.64 3i8rB1 GLU 478 HA -0.03 -0.02 0.50 -0.75 4.29 3.98 3i8rB1 GLU 478 HB2 -0.04 0.09 0.14 -0.04 2.09 2.25 3i8rB1 GLU 478 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.92 3i8rB1 GLU 478 HG2 -0.01 0.16 0.08 -0.04 2.34 2.53 3i8rB1 GLU 478 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.26 3i8rB1 LYS 479 H -0.11 0.59 -0.19 -0.55 8.42 8.16 3i8rB1 LYS 479 HA -0.11 0.00 0.40 -0.75 4.32 3.86 3i8rB1 LYS 479 HB2 -0.26 0.17 0.16 -0.04 1.87 1.90 3i8rB1 LYS 479 HB3 -0.20 -0.13 -0.05 -0.04 1.79 1.37 3i8rB1 LYS 479 HG2 -0.12 -0.09 -0.06 -0.04 1.46 1.15 3i8rB1 LYS 479 HG3 -0.12 0.12 0.02 -0.04 1.46 1.44 3i8rB1 LYS 479 HD2 -0.18 0.02 -0.08 -0.04 1.69 1.41 3i8rB1 LYS 479 HD3 -0.15 -0.11 -0.46 -0.04 1.68 0.93 3i8rB1 LYS 479 HE2 -0.09 -0.08 -0.12 -0.04 2.99 2.66 3i8rB1 LYS 479 HE3 -0.12 -0.04 -0.10 -0.04 2.99 2.69 3i8rB1 LEU 480 H -0.15 0.54 -0.18 -0.55 8.37 8.02 3i8rB1 LEU 480 HA -0.13 0.02 0.38 -0.75 4.35 3.86 3i8rB1 LEU 480 HB2 -0.04 0.14 0.19 -0.04 1.64 1.89 3i8rB1 LEU 480 HB3 -0.05 -0.12 -0.11 -0.04 1.64 1.32 3i8rB1 LEU 480 HG -0.33 0.18 0.01 -0.04 1.64 1.45 3i8rB1 LEU 480 HD13 0.22 -0.02 -0.05 -0.04 0.93 1.04 3i8rB1 LEU 480 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 3i8rB1 ASN 481 H -0.05 0.60 -0.03 -0.55 8.53 8.50 3i8rB1 ASN 481 HA -0.03 -0.21 0.50 -0.75 4.76 4.27 3i8rB1 ASN 481 HB2 -0.03 0.18 0.17 -0.04 2.88 3.16 3i8rB1 ASN 481 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.80 3i8rB1 ASN 481 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.87 3i8rB1 ASN 481 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.71 3i8rB1 ASN 482 H -0.07 0.32 -0.55 -0.55 8.53 7.69 3i8rB1 ASN 482 HA -0.04 0.08 0.47 -0.75 4.76 4.52 3i8rB1 ASN 482 HB2 -0.07 0.05 0.07 -0.04 2.88 2.89 3i8rB1 ASN 482 HB3 -0.05 -0.08 0.11 -0.04 2.79 2.73 3i8rB1 ASN 482 HD21 -0.03 -0.07 -0.04 -0.04 7.03 6.85 3i8rB1 ASN 482 HD22 -0.05 -0.03 -0.09 -0.04 7.74 7.53 3i8rB1 LEU 483 H -0.08 0.33 -0.34 -0.55 8.37 7.74 3i8rB1 LEU 483 HA -0.14 -0.05 0.58 -0.75 4.35 3.99 3i8rB1 LEU 483 HB2 -0.13 0.10 0.15 -0.04 1.64 1.71 3i8rB1 LEU 483 HB3 -0.07 0.05 0.10 -0.04 1.64 1.68 3i8rB1 LEU 483 HG -0.11 0.07 -0.25 -0.04 1.64 1.30 3i8rB1 LEU 483 HD13 -0.48 -0.04 0.06 -0.04 0.93 0.43 3i8rB1 LEU 483 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.73 3i8rB1 GLU 484 H -0.09 0.08 0.21 -0.55 8.60 8.26 3i8rB1 GLU 484 HA -0.01 0.09 0.42 -0.75 4.29 4.02 3i8rB1 GLU 484 HB2 -0.03 0.06 0.17 -0.04 2.09 2.25 3i8rB1 GLU 484 HB3 -0.01 -0.05 0.19 -0.04 1.99 2.08 3i8rB1 GLU 484 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.15 3i8rB1 GLU 484 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 3i8rB1 LEU 485 H 0.02 0.30 0.22 -0.55 8.37 8.36 3i8rB1 LEU 485 HA 0.10 0.11 0.83 -0.75 4.35 4.63 3i8rB1 LEU 485 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 3i8rB1 LEU 485 HB3 0.07 -0.10 0.00 -0.04 1.64 1.57 3i8rB1 LEU 485 HG 0.05 0.08 -0.73 -0.04 1.64 1.00 3i8rB1 LEU 485 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 3i8rB1 LEU 485 HD23 0.24 -0.00 -0.06 -0.04 0.89 1.03 3i8rB1 SER 486 H 0.06 0.12 0.13 -0.55 8.46 8.22 3i8rB1 SER 486 HA 0.02 0.23 0.76 -0.75 4.49 4.76 3i8rB1 SER 486 HB2 0.02 0.05 0.19 -0.04 3.95 4.17 3i8rB1 SER 486 HB3 0.03 0.14 0.16 -0.04 3.93 4.22 3i8rB1 ASP 487 H 0.01 0.21 0.17 -0.55 8.40 8.26 3i8rB1 ASP 487 HA 0.02 0.14 0.36 -0.75 4.63 4.39 3i8rB1 ASP 487 HB2 0.01 -0.03 0.19 -0.04 2.71 2.84 3i8rB1 ASP 487 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 3i8rB1 GLU 488 H 0.01 0.06 -0.16 -0.55 8.60 7.97 3i8rB1 GLU 488 HA 0.02 0.12 0.15 -0.75 4.29 3.82 3i8rB1 GLU 488 HB2 -0.00 -0.04 0.01 -0.04 2.09 2.02 3i8rB1 GLU 488 HB3 -0.01 0.07 -0.12 -0.04 1.99 1.88 3i8rB1 GLU 488 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.36 3i8rB1 GLU 488 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 3i8rB1 GLN 489 H 0.03 -0.01 -0.20 -0.55 8.47 7.74 3i8rB1 GLN 489 HA 0.08 0.07 0.65 -0.75 4.36 4.41 3i8rB1 GLN 489 HB2 0.07 0.00 0.18 -0.04 2.15 2.35 3i8rB1 GLN 489 HB3 0.10 0.05 0.03 -0.04 2.02 2.16 3i8rB1 GLN 489 HG2 0.01 0.05 0.10 -0.04 2.40 2.52 3i8rB1 GLN 489 HG3 0.02 -0.05 0.10 -0.04 2.39 2.41 3i8rB1 GLN 489 HE21 0.11 0.09 0.07 -0.04 6.97 7.20 3i8rB1 GLN 489 HE22 -0.06 -0.00 0.08 -0.04 7.69 7.67 3i8rB1 ARG 490 H 0.05 0.70 -0.20 -0.55 8.46 8.44 3i8rB1 ARG 490 HA 0.05 0.03 0.37 -0.75 4.34 4.04 3i8rB1 ARG 490 HB2 0.03 0.04 0.01 -0.04 1.90 1.94 3i8rB1 ARG 490 HB3 0.02 0.10 0.10 -0.04 1.80 1.98 3i8rB1 ARG 490 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.46 3i8rB1 ARG 490 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 3i8rB1 ARG 490 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 3i8rB1 ARG 490 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 3i8rB1 GLU 491 H 0.04 0.49 -0.05 -0.55 8.60 8.53 3i8rB1 GLU 491 HA 0.02 0.04 0.39 -0.75 4.29 3.99 3i8rB1 GLU 491 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 3i8rB1 GLU 491 HB3 0.04 0.05 0.15 -0.04 1.99 2.19 3i8rB1 GLU 491 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 3i8rB1 GLU 491 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.16 3i8rB1 HIS 492 H 0.14 0.49 -0.29 -0.55 8.41 8.21 3i8rB1 HIS 492 HA 0.01 0.02 0.38 -0.75 4.63 4.29 3i8rB1 HIS 492 HB2 0.00 0.07 0.12 -0.04 3.26 3.42 3i8rB1 HIS 492 HB3 0.01 0.09 0.15 -0.04 3.20 3.40 3i8rB1 HIS 492 HD2 -0.01 -0.08 -0.07 -0.04 6.97 6.76 3i8rB1 HIS 492 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 3i8rB1 LEU 493 H 0.07 0.60 -0.17 -0.55 8.37 8.32 3i8rB1 LEU 493 HA -0.06 0.02 0.32 -0.75 4.35 3.87 3i8rB1 LEU 493 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 3i8rB1 LEU 493 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 3i8rB1 LEU 493 HG 0.06 0.15 0.09 -0.04 1.64 1.89 3i8rB1 LEU 493 HD13 0.08 -0.03 -0.02 -0.04 0.93 0.92 3i8rB1 LEU 493 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.60 3i8rB1 LEU 494 H -0.00 0.58 -0.14 -0.55 8.37 8.26 3i8rB1 LEU 494 HA -0.03 0.01 0.30 -0.75 4.35 3.88 3i8rB1 LEU 494 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 3i8rB1 LEU 494 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.56 3i8rB1 LEU 494 HG -0.02 0.08 0.02 -0.04 1.64 1.69 3i8rB1 LEU 494 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3i8rB1 LEU 494 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 3i8rB1 LYS 495 H -0.01 0.60 -0.08 -0.55 8.42 8.37 3i8rB1 LYS 495 HA -0.02 0.02 0.60 -0.75 4.32 4.17 3i8rB1 LYS 495 HB2 -0.00 0.12 0.17 -0.04 1.87 2.11 3i8rB1 LYS 495 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.72 3i8rB1 LYS 495 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 3i8rB1 LYS 495 HG3 0.01 0.13 0.09 -0.04 1.46 1.66 3i8rB1 LYS 495 HD2 0.06 -0.00 -0.03 -0.04 1.69 1.67 3i8rB1 LYS 495 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3i8rB1 LYS 495 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 3i8rB1 LYS 495 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 3i8rB1 GLU 496 H -0.11 0.55 -0.20 -0.55 8.60 8.29 3i8rB1 GLU 496 HA -0.06 -0.02 0.46 -0.75 4.29 3.91 3i8rB1 GLU 496 HB2 -0.24 0.09 0.15 -0.04 2.09 2.05 3i8rB1 GLU 496 HB3 -0.10 0.11 0.14 -0.04 1.99 2.11 3i8rB1 GLU 496 HG2 0.10 0.04 0.07 -0.04 2.34 2.51 3i8rB1 GLU 496 HG3 -0.13 -0.07 -0.07 -0.04 2.34 2.04 3i8rB1 ALA 497 H -0.03 0.53 -0.16 -0.55 8.40 8.19 3i8rB1 ALA 497 HA -0.00 0.00 0.50 -0.75 4.34 4.09 3i8rB1 ALA 497 HB3 0.09 0.03 0.08 -0.04 1.41 1.58 3i8rB1 THR 498 H -0.00 0.51 -0.12 -0.55 8.28 8.12 3i8rB1 THR 498 HA 0.05 0.01 0.69 -0.75 4.39 4.38 3i8rB1 THR 498 HB -0.03 0.16 0.22 -0.04 4.32 4.63 3i8rB1 THR 498 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 3i8rB1 ASP 499 H -0.08 0.50 -0.12 -0.55 8.40 8.16 3i8rB1 ASP 499 HA -0.25 -0.01 0.24 -0.75 4.63 3.86 3i8rB1 ASP 499 HB2 -0.08 0.12 0.13 -0.04 2.71 2.85 3i8rB1 ASP 499 HB3 -0.35 -0.07 0.04 -0.04 2.70 2.28 3i8rB1 ALA 500 H -0.13 0.52 -0.23 -0.55 8.40 8.01 3i8rB1 ALA 500 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 3i8rB1 ALA 500 HB3 -0.37 0.04 0.09 -0.04 1.41 1.13 3i8rB1 PHE 501 H 0.14 0.56 -0.13 -0.55 8.34 8.35 3i8rB1 PHE 501 HA -0.10 0.02 0.51 -0.75 4.62 4.30 3i8rB1 PHE 501 HB2 -0.04 0.16 0.22 -0.04 3.15 3.45 3i8rB1 PHE 501 HB3 -0.03 -0.05 -0.03 -0.04 3.06 2.91 3i8rB1 PHE 501 HD2 0.02 0.11 -0.04 -0.04 7.28 7.32 3i8rB1 PHE 501 HE2 0.13 -0.01 -0.01 -0.04 7.38 7.44 3i8rB1 PHE 501 HZ 0.23 -0.01 -0.01 -0.04 7.32 7.50 3i8rB1 VAL 502 H -0.07 0.56 -0.17 -0.55 8.24 8.01 3i8rB1 VAL 502 HA -0.05 -0.01 0.42 -0.75 4.13 3.74 3i8rB1 VAL 502 HB -0.37 0.15 0.13 -0.04 2.12 1.99 3i8rB1 VAL 502 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 3i8rB1 VAL 502 HG23 -0.10 0.05 0.02 -0.04 0.95 0.88 3i8rB1 PHE 503 H -0.43 0.59 -0.08 -0.55 8.34 7.87 3i8rB1 PHE 503 HA -0.25 -0.01 0.45 -0.75 4.62 4.05 3i8rB1 PHE 503 HB2 -0.84 0.17 0.17 -0.04 3.15 2.62 3i8rB1 PHE 503 HB3 -1.07 -0.08 -0.03 -0.04 3.06 1.84 3i8rB1 PHE 503 HD2 -0.17 -0.03 -0.02 -0.04 7.28 7.02 3i8rB1 PHE 503 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.25 3i8rB1 PHE 503 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 3i8rB1 ASN 504 H -0.33 0.55 -0.20 -0.55 8.53 8.00 3i8rB1 ASN 504 HA -0.44 -0.04 0.49 -0.75 4.76 4.02 3i8rB1 ASN 504 HB2 -0.36 0.16 0.19 -0.04 2.88 2.82 3i8rB1 ASN 504 HB3 -0.40 -0.04 -0.01 -0.04 2.79 2.30 3i8rB1 ASN 504 HD21 -0.24 -0.07 -0.05 -0.04 7.03 6.62 3i8rB1 ASN 504 HD22 -0.43 0.43 0.01 -0.04 7.74 7.71 3i8rB1 HIS 505 H -0.09 0.64 -0.05 -0.55 8.41 8.36 3i8rB1 HIS 505 HA -0.31 0.01 0.52 -0.75 4.63 4.09 3i8rB1 HIS 505 HB2 -0.01 0.10 0.13 -0.04 3.26 3.44 3i8rB1 HIS 505 HB3 -0.06 0.07 0.13 -0.04 3.20 3.30 3i8rB1 HIS 505 HD2 0.05 0.02 -0.09 -0.04 6.97 6.91 3i8rB1 HIS 505 HE1 0.12 -0.06 0.01 -0.04 7.75 7.77 3i8rB1 GLN 506 H -0.08 0.68 -0.16 -0.55 8.47 8.36 3i8rB1 GLN 506 HA -0.02 -0.01 0.61 -0.75 4.36 4.19 3i8rB1 GLN 506 HB2 -0.07 0.11 0.15 -0.04 2.15 2.30 3i8rB1 GLN 506 HB3 -0.02 0.12 0.14 -0.04 2.02 2.21 3i8rB1 GLN 506 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 3i8rB1 GLN 506 HG3 -0.01 -0.14 0.02 -0.04 2.39 2.22 3i8rB1 GLN 506 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 3i8rB1 GLN 506 HE22 -0.00 -0.08 0.02 -0.04 7.69 7.59 3i8rB1 VAL 507 H -0.18 0.49 -0.27 -0.55 8.24 7.73 3i8rB1 VAL 507 HA 0.00 -0.11 0.42 -0.75 4.13 3.69 3i8rB1 VAL 507 HB -0.25 0.25 0.17 -0.04 2.12 2.25 3i8rB1 VAL 507 HG13 0.20 -0.02 -0.08 -0.04 0.97 1.03 3i8rB1 VAL 507 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.92 3i8rB1 PHE 508 H -0.26 0.46 -0.14 -0.55 8.34 7.85 3i8rB1 PHE 508 HA -0.13 0.02 0.45 -0.75 4.62 4.20 3i8rB1 PHE 508 HB2 0.19 0.22 0.22 -0.04 3.15 3.74 3i8rB1 PHE 508 HB3 0.27 -0.19 0.05 -0.04 3.06 3.16 3i8rB1 PHE 508 HD2 0.07 -0.03 0.04 -0.04 7.28 7.31 3i8rB1 PHE 508 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 3i8rB1 PHE 508 HZ 0.10 -0.01 -0.04 -0.04 7.32 7.32 3i8rB1 ALA 509 H 0.18 0.52 -0.08 -0.55 8.40 8.48 3i8rB1 ALA 509 HA 0.14 -0.03 0.42 -0.75 4.34 4.12 3i8rB1 ALA 509 HB3 0.06 0.04 0.14 -0.04 1.41 1.60 3i8rB1 ASP 510 H 0.01 0.58 -0.17 -0.55 8.40 8.27 3i8rB1 ASP 510 HA -0.01 0.05 0.41 -0.75 4.63 4.33 3i8rB1 ASP 510 HB2 -0.01 0.17 0.24 -0.04 2.71 3.06 3i8rB1 ASP 510 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.62 3i8rB1 LEU 511 H -0.17 0.60 -0.08 -0.55 8.37 8.18 3i8rB1 LEU 511 HA -0.21 -0.04 0.54 -0.75 4.35 3.88 3i8rB1 LEU 511 HB2 -1.07 0.11 0.18 -0.04 1.64 0.82 3i8rB1 LEU 511 HB3 -1.49 -0.03 -0.03 -0.04 1.64 0.06 3i8rB1 LEU 511 HG -0.18 0.02 0.07 -0.04 1.64 1.52 3i8rB1 LEU 511 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 3i8rB1 LEU 511 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.64 3i8rB1 GLY 512 H -0.17 0.52 -0.18 -0.55 8.43 8.05 3i8rB1 GLY 512 HA2 0.21 0.03 0.53 -0.51 4.01 4.27 3i8rB1 GLY 512 HA3 0.14 -0.03 0.33 -0.51 4.01 3.94 3i8rB1 LYS 513 H -0.01 0.27 -0.31 -0.55 8.42 7.82 3i8rB1 LYS 513 HA 0.03 0.15 0.69 -0.75 4.32 4.44 3i8rB1 LYS 513 HB2 0.00 -0.00 0.17 -0.04 1.87 2.00 3i8rB1 LYS 513 HB3 0.01 -0.03 0.19 -0.04 1.79 1.93 3i8rB1 LYS 513 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 3i8rB1 LYS 513 HG3 0.03 0.22 0.05 -0.04 1.46 1.71 3i8rB1 LYS 513 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3i8rB1 LYS 513 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3i8rB1 LYS 513 HE2 0.01 0.03 -0.31 -0.04 2.99 2.69 3i8rB1 LYS 513 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 3i8rB1 GLY 514 H -0.00 0.37 -0.49 -0.55 8.43 7.75 3i8rB1 GLY 514 HA2 0.01 0.03 0.28 -0.51 4.01 3.83 3i8rB1 GLY 514 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 3i8rB1 LEU 515 H -0.02 0.38 -0.23 -0.55 8.37 7.96 3i8rB1 LEU 515 HA -0.00 0.23 0.56 -0.75 4.35 4.39 3i8rB1 LEU 515 HB2 -0.01 -0.09 0.03 -0.04 1.64 1.53 3i8rB1 LEU 515 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 3i8rB1 LEU 515 HG -0.00 0.08 -0.12 -0.04 1.64 1.55 3i8rB1 LEU 515 HD13 0.00 -0.04 0.05 -0.04 0.93 0.91 3i8rB1 LEU 515 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74