============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 4 0.840 116.687 -35.240 50.374 -99.200 -91.000 PHE 11 1.000 136.622 -22.652 50.636 -99.200 -91.000 PHE 14 1.000 139.545 -30.607 44.390 -99.200 -91.000 TRP 39 1.040 127.958 -40.676 59.235 -99.200 -91.000 TRP6 39 1.020 127.620 -39.824 57.064 -99.200 -91.000 HIS 49 0.900 135.096 -40.626 67.369 -99.200 -91.000 TRP 75 1.040 135.354 -37.186 47.422 -99.200 -91.000 TRP6 75 1.020 133.238 -37.987 48.065 -99.200 -91.000 TYR 81 0.840 133.826 -41.652 52.623 -99.200 -91.000 HIS 87 0.900 111.138 -42.769 62.737 -99.200 -91.000 HIS 89 0.900 107.346 -44.109 62.263 -99.200 -91.000 TYR 111 0.840 133.557 -16.254 29.824 -99.200 -91.000 PHE 113 1.000 130.025 -10.548 32.007 -99.200 -91.000 TRP 118 1.040 117.822 0.461 38.509 -99.200 -91.000 TRP6 118 1.020 117.602 -0.581 36.395 -99.200 -91.000 PHE 134 1.000 130.511 -25.890 36.237 -99.200 -91.000 TRP 143 1.040 132.002 -13.509 44.287 -99.200 -91.000 TRP6 143 1.020 132.086 -12.156 42.358 -99.200 -91.000 HIS 145 0.900 137.711 -5.133 48.083 -99.200 -91.000 HIS 155 0.900 129.353 -16.515 47.117 -99.200 -91.000 PHE 168 1.000 126.357 -30.508 34.688 -99.200 -91.000 PHE 169 1.000 123.664 -22.112 32.955 -99.200 -91.000 PHE 171 1.000 124.439 -16.626 34.625 -99.200 -91.000 TRP 181 1.040 133.409 1.772 43.711 -99.200 -91.000 TRP6 181 1.020 131.116 1.458 44.214 -99.200 -91.000 PHE 187 1.000 135.134 -5.314 44.463 -99.200 -91.000 HIS 193 0.900 135.051 -28.606 37.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9zB1 VAL 336 HA -0.06 0.12 0.28 -0.75 4.13 3.72 3h9zB1 VAL 336 HB -0.08 -0.06 0.03 -0.04 2.12 1.97 3h9zB1 VAL 336 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.59 3h9zB1 VAL 336 HG23 -0.18 -0.01 0.01 -0.04 0.95 0.73 3h9zB1 SER 337 H -0.05 0.44 0.24 -0.55 8.46 8.54 3h9zB1 SER 337 HA -0.15 0.20 0.94 -0.75 4.49 4.72 3h9zB1 SER 337 HB2 -0.28 -0.01 0.07 -0.04 3.95 3.70 3h9zB1 SER 337 HB3 -0.06 0.07 -0.13 -0.04 3.93 3.76 3h9zB1 ALA 338 H -0.45 0.28 0.23 -0.55 8.40 7.92 3h9zB1 ALA 338 HA -0.16 0.29 1.10 -0.75 4.34 4.82 3h9zB1 ALA 338 HB3 -0.15 0.00 -0.12 -0.04 1.41 1.11 3h9zB1 TYR 339 H 0.03 0.53 0.37 -0.55 8.29 8.66 3h9zB1 TYR 339 HA 0.02 0.16 0.96 -0.75 4.56 4.95 3h9zB1 TYR 339 HB2 0.02 -0.04 0.09 -0.04 3.06 3.08 3h9zB1 TYR 339 HB3 0.02 0.00 0.04 -0.04 2.98 3.00 3h9zB1 TYR 339 HD2 0.01 0.04 -0.04 -0.04 7.15 7.11 3h9zB1 TYR 339 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.72 3h9zB1 LEU 340 H 0.15 0.27 0.18 -0.55 8.37 8.43 3h9zB1 LEU 340 HA 0.15 0.32 1.05 -0.75 4.35 5.12 3h9zB1 LEU 340 HB2 0.07 -0.05 -0.21 -0.04 1.64 1.41 3h9zB1 LEU 340 HB3 0.12 0.05 -0.03 -0.04 1.64 1.74 3h9zB1 LEU 340 HG 0.23 0.10 -0.29 -0.04 1.64 1.64 3h9zB1 LEU 340 HD13 0.39 -0.00 -0.21 -0.04 0.93 1.06 3h9zB1 LEU 340 HD23 0.20 -0.04 -0.42 -0.04 0.89 0.59 3h9zB1 SER 341 H 0.13 0.33 0.26 -0.55 8.46 8.64 3h9zB1 SER 341 HA 0.08 0.16 0.78 -0.75 4.49 4.75 3h9zB1 SER 341 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 3h9zB1 SER 341 HB3 0.04 -0.02 0.03 -0.04 3.93 3.95 3h9zB1 ARG 342 H 0.03 0.10 0.19 -0.55 8.46 8.23 3h9zB1 ARG 342 HA -0.11 0.15 0.78 -0.75 4.34 4.41 3h9zB1 ARG 342 HB2 0.06 -0.04 0.07 -0.04 1.90 1.95 3h9zB1 ARG 342 HB3 0.10 0.06 0.09 -0.04 1.80 2.02 3h9zB1 ARG 342 HG2 0.53 0.02 -0.04 -0.04 1.67 2.13 3h9zB1 ARG 342 HG3 0.19 -0.04 -0.02 -0.04 1.67 1.76 3h9zB1 ARG 342 HD2 0.39 -0.06 0.07 -0.04 3.22 3.57 3h9zB1 ARG 342 HD3 0.23 0.15 0.10 -0.04 3.22 3.67 3h9zB1 PRO 343 HA -0.33 0.19 0.59 -0.51 4.44 4.39 3h9zB1 PRO 343 HB2 -0.63 0.01 -0.12 -0.04 2.28 1.50 3h9zB1 PRO 343 HB3 -0.56 -0.11 0.09 -0.04 2.02 1.40 3h9zB1 PRO 343 HG2 -2.12 0.03 -0.06 -0.04 2.03 -0.16 3h9zB1 PRO 343 HG3 -1.27 0.06 -0.14 -0.04 2.03 0.64 3h9zB1 PRO 343 HD2 -0.94 0.09 0.10 -0.04 3.68 2.88 3h9zB1 PRO 343 HD3 -1.74 0.12 0.13 -0.04 3.65 2.12 3h9zB1 SER 344 H -0.16 0.09 0.18 -0.55 8.46 8.03 3h9zB1 SER 344 HA -0.06 0.25 0.64 -0.75 4.49 4.56 3h9zB1 SER 344 HB2 0.04 0.05 0.11 -0.04 3.95 4.10 3h9zB1 SER 344 HB3 -0.02 0.13 0.15 -0.04 3.93 4.15 3h9zB1 PRO 345 HA -0.13 0.10 0.33 -0.51 4.44 4.23 3h9zB1 PRO 345 HB2 0.13 0.03 -0.02 -0.04 2.28 2.39 3h9zB1 PRO 345 HB3 0.29 0.04 -0.10 -0.04 2.02 2.21 3h9zB1 PRO 345 HG2 0.03 0.05 -0.24 -0.04 2.03 1.83 3h9zB1 PRO 345 HG3 0.05 0.08 -0.10 -0.04 2.03 2.02 3h9zB1 PRO 345 HD2 0.01 0.10 0.04 -0.04 3.68 3.80 3h9zB1 PRO 345 HD3 -0.03 0.31 0.15 -0.04 3.65 4.05 3h9zB1 PHE 346 H 0.18 0.13 -0.28 -0.55 8.34 7.81 3h9zB1 PHE 346 HA 0.03 0.13 0.35 -0.75 4.62 4.37 3h9zB1 PHE 346 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 3h9zB1 PHE 346 HB3 -0.02 -0.06 0.06 -0.04 3.06 3.00 3h9zB1 PHE 346 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 3h9zB1 PHE 346 HE2 0.01 0.04 -0.07 -0.04 7.38 7.31 3h9zB1 PHE 346 HZ 0.02 0.04 -0.07 -0.04 7.32 7.27 3h9zB1 ASP 347 H 0.01 0.11 -0.17 -0.55 8.40 7.80 3h9zB1 ASP 347 HA -0.35 0.00 0.29 -0.75 4.63 3.82 3h9zB1 ASP 347 HB2 -0.16 -0.02 0.10 -0.04 2.71 2.60 3h9zB1 ASP 347 HB3 -0.19 0.16 -0.18 -0.04 2.70 2.44 3h9zB1 LEU 348 H -0.27 0.52 -0.39 -0.55 8.37 7.69 3h9zB1 LEU 348 HA -0.34 0.03 0.32 -0.75 4.35 3.61 3h9zB1 LEU 348 HB2 -0.50 -0.05 -0.12 -0.04 1.64 0.92 3h9zB1 LEU 348 HB3 -0.77 0.04 -0.02 -0.04 1.64 0.86 3h9zB1 LEU 348 HG -1.01 0.03 -0.18 -0.04 1.64 0.45 3h9zB1 LEU 348 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.57 3h9zB1 LEU 348 HD23 -0.44 -0.00 -0.14 -0.04 0.89 0.27 3h9zB1 PHE 349 H -0.14 0.51 -0.12 -0.55 8.34 8.03 3h9zB1 PHE 349 HA -0.06 0.19 0.74 -0.75 4.62 4.75 3h9zB1 PHE 349 HB2 -0.03 0.05 -0.04 -0.04 3.15 3.08 3h9zB1 PHE 349 HB3 -0.03 0.02 -0.09 -0.04 3.06 2.91 3h9zB1 PHE 349 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.12 3h9zB1 PHE 349 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 3h9zB1 PHE 349 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 3h9zB1 ILE 350 H -0.13 0.47 0.13 -0.55 8.25 8.17 3h9zB1 ILE 350 HA -0.03 0.20 0.71 -0.75 4.18 4.30 3h9zB1 ILE 350 HB -0.57 -0.02 0.17 -0.04 1.89 1.43 3h9zB1 ILE 350 HG12 0.11 -0.04 -0.08 -0.04 1.49 1.44 3h9zB1 ILE 350 HG13 0.25 -0.07 -0.07 -0.04 1.21 1.29 3h9zB1 ILE 350 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3h9zB1 ILE 350 HD13 0.06 0.04 -0.15 -0.04 0.88 0.79 3h9zB1 ARG 351 H -0.53 0.30 0.11 -0.55 8.46 7.78 3h9zB1 ARG 351 HA -0.20 0.13 0.53 -0.75 4.34 4.05 3h9zB1 ARG 351 HB2 -0.37 -0.05 0.07 -0.04 1.90 1.51 3h9zB1 ARG 351 HB3 -0.20 0.02 0.01 -0.04 1.80 1.59 3h9zB1 ARG 351 HG2 -0.25 0.05 -0.03 -0.04 1.67 1.40 3h9zB1 ARG 351 HG3 -0.96 -0.05 -0.07 -0.04 1.67 0.54 3h9zB1 ARG 351 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 3h9zB1 ARG 351 HD3 -0.25 -0.05 -0.06 -0.04 3.22 2.81 3h9zB1 LYS 352 H -0.19 0.03 -0.57 -0.55 8.42 7.14 3h9zB1 LYS 352 HA -0.14 0.17 0.17 -0.75 4.32 3.78 3h9zB1 LYS 352 HB2 -0.07 0.12 -0.21 -0.04 1.87 1.68 3h9zB1 LYS 352 HB3 -0.06 -0.13 0.17 -0.04 1.79 1.74 3h9zB1 LYS 352 HG2 -0.03 0.10 -0.08 -0.04 1.46 1.42 3h9zB1 LYS 352 HG3 -0.05 0.08 -0.56 -0.04 1.46 0.89 3h9zB1 LYS 352 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.52 3h9zB1 LYS 352 HD3 -0.01 -0.11 -0.02 -0.04 1.68 1.50 3h9zB1 LYS 352 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 3h9zB1 LYS 352 HE3 0.01 0.16 -0.02 -0.04 2.99 3.10 3h9zB1 SER 353 H -0.17 0.11 -0.46 -0.55 8.46 7.39 3h9zB1 SER 353 HA -0.12 0.16 0.45 -0.75 4.49 4.22 3h9zB1 SER 353 HB2 -0.10 -0.03 0.08 -0.04 3.95 3.86 3h9zB1 SER 353 HB3 -0.09 0.10 -0.01 -0.04 3.93 3.88 3h9zB1 PRO 354 HA -0.26 -0.03 0.37 -0.51 4.44 4.00 3h9zB1 PRO 354 HB2 -0.47 0.02 -0.16 -0.04 2.28 1.64 3h9zB1 PRO 354 HB3 -0.39 -0.02 -0.13 -0.04 2.02 1.44 3h9zB1 PRO 354 HG2 -0.20 0.11 -0.24 -0.04 2.03 1.66 3h9zB1 PRO 354 HG3 -0.21 0.02 -0.12 -0.04 2.03 1.68 3h9zB1 PRO 354 HD2 -0.14 0.16 -0.01 -0.04 3.68 3.65 3h9zB1 PRO 354 HD3 -0.17 0.14 -0.27 -0.04 3.65 3.31 3h9zB1 THR 355 H -0.30 0.19 0.23 -0.55 8.28 7.85 3h9zB1 THR 355 HA -0.31 0.15 0.90 -0.75 4.39 4.38 3h9zB1 THR 355 HB -0.19 0.05 -0.12 -0.04 4.32 4.02 3h9zB1 THR 355 HG23 -0.15 0.02 -0.28 -0.04 1.22 0.77 3h9zB1 ILE 356 H -0.36 0.70 0.31 -0.55 8.25 8.35 3h9zB1 ILE 356 HA -0.18 0.20 0.68 -0.75 4.18 4.12 3h9zB1 ILE 356 HB 0.02 0.10 0.01 -0.04 1.89 1.98 3h9zB1 ILE 356 HG12 -0.51 0.06 -0.01 -0.04 1.49 1.00 3h9zB1 ILE 356 HG13 -0.42 -0.05 -0.22 -0.04 1.21 0.48 3h9zB1 ILE 356 HG23 -0.39 -0.04 -0.23 -0.04 0.93 0.24 3h9zB1 ILE 356 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.64 3h9zB1 THR 357 H 0.07 0.21 0.13 -0.55 8.28 8.14 3h9zB1 THR 357 HA 0.20 0.34 1.16 -0.75 4.39 5.33 3h9zB1 THR 357 HB 0.05 -0.04 0.01 -0.04 4.32 4.29 3h9zB1 THR 357 HG23 0.09 0.01 -0.25 -0.04 1.22 1.02 3h9zB1 CYS 358 H 0.41 0.70 0.37 -0.55 8.50 9.44 3h9zB1 CYS 358 HA 0.11 0.30 1.02 -0.75 4.58 5.26 3h9zB1 CYS 358 HB2 -0.37 -0.03 -0.02 -0.04 2.97 2.51 3h9zB1 CYS 358 HB3 -0.11 -0.03 0.15 -0.04 2.97 2.94 3h9zB1 LEU 359 H 0.09 0.78 0.36 -0.55 8.37 9.06 3h9zB1 LEU 359 HA 0.07 0.22 0.99 -0.75 4.35 4.88 3h9zB1 LEU 359 HB2 0.10 -0.03 -0.11 -0.04 1.64 1.55 3h9zB1 LEU 359 HB3 0.18 -0.02 0.16 -0.04 1.64 1.93 3h9zB1 LEU 359 HG 0.18 -0.02 -0.25 -0.04 1.64 1.50 3h9zB1 LEU 359 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 3h9zB1 LEU 359 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 3h9zB1 VAL 360 H 0.03 0.70 0.34 -0.55 8.24 8.76 3h9zB1 VAL 360 HA -0.02 0.30 1.36 -0.75 4.13 5.02 3h9zB1 VAL 360 HB -0.06 0.01 0.01 -0.04 2.12 2.04 3h9zB1 VAL 360 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.84 3h9zB1 VAL 360 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 3h9zB1 VAL 361 H 0.02 0.74 0.35 -0.55 8.24 8.81 3h9zB1 VAL 361 HA 0.04 0.11 0.83 -0.75 4.13 4.36 3h9zB1 VAL 361 HB 0.15 0.03 0.01 -0.04 2.12 2.26 3h9zB1 VAL 361 HG13 0.06 -0.00 -0.01 -0.04 0.97 0.97 3h9zB1 VAL 361 HG23 0.15 0.01 -0.17 -0.04 0.95 0.89 3h9zB1 ASP 362 H 0.02 0.13 0.16 -0.55 8.40 8.16 3h9zB1 ASP 362 HA 0.01 -0.05 0.31 -0.75 4.63 4.15 3h9zB1 ASP 362 HB2 0.03 -0.09 -0.35 -0.04 2.71 2.26 3h9zB1 ASP 362 HB3 -0.00 0.20 0.12 -0.04 2.70 2.97 3h9zB1 LEU 363 H -0.01 0.28 0.08 -0.55 8.37 8.17 3h9zB1 LEU 363 HA -0.09 0.23 0.77 -0.75 4.35 4.51 3h9zB1 LEU 363 HB2 -0.05 0.06 -0.14 -0.04 1.64 1.47 3h9zB1 LEU 363 HB3 -0.01 -0.09 0.14 -0.04 1.64 1.64 3h9zB1 LEU 363 HG 0.06 0.02 -0.02 -0.04 1.64 1.66 3h9zB1 LEU 363 HD13 -0.65 0.01 -0.05 -0.04 0.93 0.20 3h9zB1 LEU 363 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 3h9zB1 ALA 364 H 0.01 0.29 -0.08 -0.55 8.40 8.07 3h9zB1 ALA 364 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 3h9zB1 ALA 364 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 3h9zB1 PRO 365 HA 0.06 0.04 0.35 -0.51 4.44 4.38 3h9zB1 PRO 365 HB2 0.15 0.04 -0.08 -0.04 2.28 2.35 3h9zB1 PRO 365 HB3 0.11 0.01 0.07 -0.04 2.02 2.17 3h9zB1 PRO 365 HG2 0.30 0.01 -0.07 -0.04 2.03 2.24 3h9zB1 PRO 365 HG3 0.31 0.05 0.02 -0.04 2.03 2.37 3h9zB1 PRO 365 HD2 0.07 0.04 -0.11 -0.04 3.68 3.64 3h9zB1 PRO 365 HD3 0.08 0.09 0.15 -0.04 3.65 3.94 3h9zB1 SER 366 H 0.04 0.13 0.18 -0.55 8.46 8.27 3h9zB1 SER 366 HA 0.03 0.16 0.83 -0.75 4.49 4.75 3h9zB1 SER 366 HB2 0.02 -0.00 0.15 -0.04 3.95 4.07 3h9zB1 SER 366 HB3 0.01 -0.08 0.01 -0.04 3.93 3.82 3h9zB1 LYS 367 H -0.03 0.14 -0.01 -0.55 8.42 7.97 3h9zB1 LYS 367 HA -0.04 0.10 0.36 -0.75 4.32 3.99 3h9zB1 LYS 367 HB2 -0.05 0.15 -0.12 -0.04 1.87 1.81 3h9zB1 LYS 367 HB3 -0.20 -0.04 0.03 -0.04 1.79 1.53 3h9zB1 LYS 367 HG2 -0.11 0.00 0.02 -0.04 1.46 1.33 3h9zB1 LYS 367 HG3 -0.05 0.01 0.01 -0.04 1.46 1.40 3h9zB1 LYS 367 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 3h9zB1 LYS 367 HD3 -0.09 -0.06 -0.07 -0.04 1.68 1.42 3h9zB1 LYS 367 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.86 3h9zB1 LYS 367 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 3h9zB1 GLY 368 H -0.02 0.14 0.02 -0.55 8.43 8.02 3h9zB1 GLY 368 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 3h9zB1 GLY 368 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 3h9zB1 THR 369 H -0.07 -0.01 -0.01 -0.55 8.28 7.64 3h9zB1 THR 369 HA -0.04 0.02 0.32 -0.75 4.39 3.95 3h9zB1 THR 369 HB -0.10 0.07 0.08 -0.04 4.32 4.32 3h9zB1 THR 369 HG23 -0.05 -0.03 0.12 -0.04 1.22 1.22 3h9zB1 VAL 370 H -0.02 0.05 0.05 -0.55 8.24 7.77 3h9zB1 VAL 370 HA -0.01 0.24 0.94 -0.75 4.13 4.54 3h9zB1 VAL 370 HB 0.02 -0.06 0.16 -0.04 2.12 2.20 3h9zB1 VAL 370 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 3h9zB1 VAL 370 HG23 0.12 -0.03 -0.01 -0.04 0.95 0.98 3h9zB1 GLN 371 H -0.03 0.49 0.10 -0.55 8.47 8.48 3h9zB1 GLN 371 HA -0.02 -0.04 0.30 -0.75 4.36 3.85 3h9zB1 GLN 371 HB2 -0.02 0.06 0.07 -0.04 2.15 2.21 3h9zB1 GLN 371 HB3 -0.03 -0.06 0.12 -0.04 2.02 2.02 3h9zB1 GLN 371 HG2 -0.02 -0.00 -0.14 -0.04 2.40 2.19 3h9zB1 GLN 371 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 3h9zB1 GLN 371 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 3h9zB1 GLN 371 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.59 3h9zB1 LEU 372 H -0.03 0.15 0.12 -0.55 8.37 8.06 3h9zB1 LEU 372 HA -0.15 0.26 0.95 -0.75 4.35 4.65 3h9zB1 LEU 372 HB2 -0.05 0.05 -0.05 -0.04 1.64 1.55 3h9zB1 LEU 372 HB3 -0.08 -0.05 0.09 -0.04 1.64 1.56 3h9zB1 LEU 372 HG -0.39 -0.03 -0.16 -0.04 1.64 1.02 3h9zB1 LEU 372 HD13 -0.14 0.04 -0.15 -0.04 0.93 0.64 3h9zB1 LEU 372 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.65 3h9zB1 THR 373 H -0.19 0.69 0.25 -0.55 8.28 8.48 3h9zB1 THR 373 HA -0.01 0.15 0.96 -0.75 4.39 4.74 3h9zB1 THR 373 HB -0.05 -0.03 0.08 -0.04 4.32 4.28 3h9zB1 THR 373 HG23 0.04 0.03 -0.09 -0.04 1.22 1.16 3h9zB1 TRP 374 H 0.25 0.15 0.22 -0.55 7.97 8.05 3h9zB1 TRP 374 HA 0.06 0.37 0.96 -0.75 4.62 5.26 3h9zB1 TRP 374 HB2 0.05 -0.01 0.11 -0.04 3.23 3.34 3h9zB1 TRP 374 HB3 0.08 -0.01 0.02 -0.04 3.23 3.29 3h9zB1 TRP 374 HD1 0.04 0.02 -0.05 -0.04 7.22 7.19 3h9zB1 TRP 374 HE1 0.02 -0.02 -0.22 -0.04 10.20 9.94 3h9zB1 TRP 374 HE3 0.12 0.08 -0.08 -0.04 7.59 7.66 3h9zB1 TRP 374 HZ2 0.01 0.16 -0.13 -0.04 7.44 7.44 3h9zB1 TRP 374 HZ3 0.09 -0.02 -0.29 -0.04 7.13 6.88 3h9zB1 TRP 374 HH2 0.02 -0.06 -0.38 -0.04 7.19 6.73 3h9zB1 SER 375 H 0.34 0.54 0.40 -0.55 8.46 9.20 3h9zB1 SER 375 HA 0.16 0.07 0.21 -0.75 4.49 4.17 3h9zB1 SER 375 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 3h9zB1 SER 375 HB3 0.09 0.14 0.08 -0.04 3.93 4.19 3h9zB1 ARG 376 H 0.03 0.25 0.15 -0.55 8.46 8.33 3h9zB1 ARG 376 HA -0.14 0.29 1.16 -0.75 4.34 4.89 3h9zB1 ARG 376 HB2 -0.06 0.25 0.07 -0.04 1.90 2.11 3h9zB1 ARG 376 HB3 -0.19 -0.21 0.05 -0.04 1.80 1.42 3h9zB1 ARG 376 HG2 -0.48 0.05 -0.11 -0.04 1.67 1.08 3h9zB1 ARG 376 HG3 -0.02 0.07 -0.24 -0.04 1.67 1.44 3h9zB1 ARG 376 HD2 -0.23 -0.11 -0.05 -0.04 3.22 2.79 3h9zB1 ARG 376 HD3 -0.46 -0.04 -0.09 -0.04 3.22 2.59 3h9zB1 ALA 377 H -0.14 0.67 0.35 -0.55 8.40 8.74 3h9zB1 ALA 377 HA -0.03 0.11 0.39 -0.75 4.34 4.05 3h9zB1 ALA 377 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 3h9zB1 SER 378 H -0.11 0.01 -0.15 -0.55 8.46 7.66 3h9zB1 SER 378 HA -0.05 0.19 0.65 -0.75 4.49 4.53 3h9zB1 SER 378 HB2 -0.05 0.05 0.08 -0.04 3.95 4.00 3h9zB1 SER 378 HB3 -0.07 0.02 0.08 -0.04 3.93 3.92 3h9zB1 GLY 379 H -0.04 0.28 -0.38 -0.55 8.43 7.74 3h9zB1 GLY 379 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 3h9zB1 GLY 379 HA3 -0.01 0.15 0.68 -0.51 4.01 4.32 3h9zB1 LYS 380 H -0.04 -0.08 -0.36 -0.55 8.42 7.39 3h9zB1 LYS 380 HA -0.01 0.13 0.51 -0.75 4.32 4.20 3h9zB1 LYS 380 HB2 -0.03 -0.11 -0.01 -0.04 1.87 1.68 3h9zB1 LYS 380 HB3 -0.01 0.08 0.04 -0.04 1.79 1.87 3h9zB1 LYS 380 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 3h9zB1 LYS 380 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.28 3h9zB1 LYS 380 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.54 3h9zB1 LYS 380 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3h9zB1 LYS 380 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 3h9zB1 LYS 380 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 3h9zB1 PRO 381 HA 0.01 0.07 0.26 -0.51 4.44 4.27 3h9zB1 PRO 381 HB2 -0.02 0.03 -0.08 -0.04 2.28 2.17 3h9zB1 PRO 381 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 3h9zB1 PRO 381 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 3h9zB1 PRO 381 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 3h9zB1 PRO 381 HD2 -0.00 0.06 0.13 -0.04 3.68 3.83 3h9zB1 PRO 381 HD3 -0.01 0.09 0.23 -0.04 3.65 3.93 3h9zB1 VAL 382 H 0.03 0.15 0.17 -0.55 8.24 8.04 3h9zB1 VAL 382 HA 0.05 0.10 0.80 -0.75 4.13 4.32 3h9zB1 VAL 382 HB 0.04 0.05 -0.01 -0.04 2.12 2.16 3h9zB1 VAL 382 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.87 3h9zB1 VAL 382 HG23 0.09 0.02 -0.07 -0.04 0.95 0.96 3h9zB1 GLN 383 H -0.06 0.14 0.10 -0.55 8.47 8.10 3h9zB1 GLN 383 HA -0.17 0.07 0.53 -0.75 4.36 4.03 3h9zB1 GLN 383 HB2 -0.12 0.15 0.09 -0.04 2.15 2.23 3h9zB1 GLN 383 HB3 -0.09 -0.05 0.17 -0.04 2.02 2.01 3h9zB1 GLN 383 HG2 -0.07 -0.02 -0.03 -0.04 2.40 2.24 3h9zB1 GLN 383 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 3h9zB1 GLN 383 HE21 -0.05 -0.00 -0.18 -0.04 6.97 6.70 3h9zB1 GLN 383 HE22 -0.03 -0.06 -0.11 -0.04 7.69 7.46 3h9zB1 HIS 384 H -0.18 0.06 0.16 -0.55 8.41 7.91 3h9zB1 HIS 384 HA 0.00 0.06 0.58 -0.75 4.63 4.51 3h9zB1 HIS 384 HB2 -0.02 -0.04 0.13 -0.04 3.26 3.29 3h9zB1 HIS 384 HB3 -0.00 0.07 0.05 -0.04 3.20 3.27 3h9zB1 HIS 384 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.96 3h9zB1 HIS 384 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 3h9zB1 SER 385 H 0.13 0.12 0.23 -0.55 8.46 8.39 3h9zB1 SER 385 HA -0.06 0.26 1.09 -0.75 4.49 5.02 3h9zB1 SER 385 HB2 0.10 0.07 -0.03 -0.04 3.95 4.05 3h9zB1 SER 385 HB3 -0.27 -0.02 -0.05 -0.04 3.93 3.54 3h9zB1 THR 386 H 0.01 0.45 0.34 -0.55 8.28 8.53 3h9zB1 THR 386 HA 0.04 0.15 0.88 -0.75 4.39 4.71 3h9zB1 THR 386 HB 0.02 0.02 0.07 -0.04 4.32 4.39 3h9zB1 THR 386 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.19 3h9zB1 ARG 387 H 0.04 0.19 0.24 -0.55 8.46 8.38 3h9zB1 ARG 387 HA 0.08 0.30 1.17 -0.75 4.34 5.13 3h9zB1 ARG 387 HB2 0.07 0.03 -0.07 -0.04 1.90 1.89 3h9zB1 ARG 387 HB3 0.04 -0.03 0.09 -0.04 1.80 1.85 3h9zB1 ARG 387 HG2 0.04 -0.06 -0.17 -0.04 1.67 1.44 3h9zB1 ARG 387 HG3 0.06 0.05 -0.01 -0.04 1.67 1.73 3h9zB1 ARG 387 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 3h9zB1 ARG 387 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 3h9zB1 LYS 388 H 0.05 0.51 0.25 -0.55 8.42 8.68 3h9zB1 LYS 388 HA 0.02 0.10 0.91 -0.75 4.32 4.61 3h9zB1 LYS 388 HB2 0.03 0.04 -0.23 -0.04 1.87 1.66 3h9zB1 LYS 388 HB3 0.04 0.05 0.05 -0.04 1.79 1.88 3h9zB1 LYS 388 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 3h9zB1 LYS 388 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.19 3h9zB1 LYS 388 HD2 0.02 0.04 -0.05 -0.04 1.69 1.65 3h9zB1 LYS 388 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 3h9zB1 LYS 388 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3h9zB1 LYS 388 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 3h9zB1 GLU 389 H 0.02 0.20 0.17 -0.55 8.60 8.44 3h9zB1 GLU 389 HA 0.02 0.36 1.32 -0.75 4.29 5.24 3h9zB1 GLU 389 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 3h9zB1 GLU 389 HB3 0.02 -0.01 0.06 -0.04 1.99 2.01 3h9zB1 GLU 389 HG2 0.02 -0.03 0.12 -0.04 2.34 2.40 3h9zB1 GLU 389 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 3h9zB1 GLU 390 H 0.02 0.65 0.32 -0.55 8.60 9.03 3h9zB1 GLU 390 HA 0.01 0.14 0.99 -0.75 4.29 4.67 3h9zB1 GLU 390 HB2 0.01 0.01 -0.20 -0.04 2.09 1.88 3h9zB1 GLU 390 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3h9zB1 GLU 390 HG2 0.01 -0.02 -0.42 -0.04 2.34 1.86 3h9zB1 GLU 390 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 3h9zB1 LYS 391 H 0.01 0.16 0.16 -0.55 8.42 8.19 3h9zB1 LYS 391 HA 0.01 0.12 0.72 -0.75 4.32 4.41 3h9zB1 LYS 391 HB2 0.01 -0.04 0.17 -0.04 1.87 1.97 3h9zB1 LYS 391 HB3 0.01 0.03 -0.06 -0.04 1.79 1.72 3h9zB1 LYS 391 HG2 0.01 0.08 -0.04 -0.04 1.46 1.48 3h9zB1 LYS 391 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3h9zB1 LYS 391 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3h9zB1 LYS 391 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 3h9zB1 LYS 391 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h9zB1 LYS 391 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 3h9zB1 GLN 392 H 0.01 0.51 0.37 -0.55 8.47 8.81 3h9zB1 GLN 392 HA 0.01 0.19 0.87 -0.75 4.36 4.67 3h9zB1 GLN 392 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 3h9zB1 GLN 392 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 3h9zB1 GLN 392 HG2 0.01 0.05 -0.29 -0.04 2.40 2.12 3h9zB1 GLN 392 HG3 0.01 0.05 -0.03 -0.04 2.39 2.38 3h9zB1 GLN 392 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 3h9zB1 GLN 392 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 3h9zB1 ARG 393 H 0.00 0.20 0.10 -0.55 8.46 8.20 3h9zB1 ARG 393 HA 0.01 0.11 0.17 -0.75 4.34 3.87 3h9zB1 ARG 393 HB2 0.00 0.03 0.19 -0.04 1.90 2.08 3h9zB1 ARG 393 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 3h9zB1 ARG 393 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 3h9zB1 ARG 393 HG3 0.00 0.02 -0.07 -0.04 1.67 1.58 3h9zB1 ARG 393 HD2 0.00 0.01 0.06 -0.04 3.22 3.25 3h9zB1 ARG 393 HD3 0.00 0.01 0.04 -0.04 3.22 3.22 3h9zB1 ASN 394 H 0.01 0.17 -0.71 -0.55 8.53 7.45 3h9zB1 ASN 394 HA 0.01 0.25 0.88 -0.75 4.76 5.14 3h9zB1 ASN 394 HB2 0.01 0.05 0.14 -0.04 2.88 3.03 3h9zB1 ASN 394 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 3h9zB1 ASN 394 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 3h9zB1 ASN 394 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 3h9zB1 GLY 395 H 0.01 0.26 0.06 -0.55 8.43 8.22 3h9zB1 GLY 395 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 3h9zB1 GLY 395 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 3h9zB1 THR 396 H 0.01 0.06 -0.04 -0.55 8.28 7.76 3h9zB1 THR 396 HA 0.01 0.30 0.76 -0.75 4.39 4.71 3h9zB1 THR 396 HB 0.01 0.03 -0.14 -0.04 4.32 4.19 3h9zB1 THR 396 HG23 0.01 0.00 -0.23 -0.04 1.22 0.97 3h9zB1 LEU 397 H 0.01 0.20 -0.06 -0.55 8.37 7.98 3h9zB1 LEU 397 HA 0.01 0.16 1.08 -0.75 4.35 4.84 3h9zB1 LEU 397 HB2 0.02 0.08 -0.02 -0.04 1.64 1.67 3h9zB1 LEU 397 HB3 0.02 0.09 0.05 -0.04 1.64 1.76 3h9zB1 LEU 397 HG 0.02 0.07 -0.25 -0.04 1.64 1.44 3h9zB1 LEU 397 HD13 0.01 0.02 -0.26 -0.04 0.93 0.66 3h9zB1 LEU 397 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 3h9zB1 THR 398 H 0.02 0.44 0.26 -0.55 8.28 8.45 3h9zB1 THR 398 HA 0.02 0.26 1.00 -0.75 4.39 4.92 3h9zB1 THR 398 HB 0.02 0.11 0.15 -0.04 4.32 4.56 3h9zB1 THR 398 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 3h9zB1 VAL 399 H 0.02 0.61 0.32 -0.55 8.24 8.65 3h9zB1 VAL 399 HA 0.03 0.24 0.96 -0.75 4.13 4.60 3h9zB1 VAL 399 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 3h9zB1 VAL 399 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 3h9zB1 VAL 399 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 3h9zB1 THR 400 H 0.04 0.56 0.32 -0.55 8.28 8.66 3h9zB1 THR 400 HA 0.07 0.35 1.14 -0.75 4.39 5.19 3h9zB1 THR 400 HB 0.07 0.01 -0.03 -0.04 4.32 4.33 3h9zB1 THR 400 HG23 0.05 -0.02 -0.15 -0.04 1.22 1.05 3h9zB1 SER 401 H 0.16 0.61 0.37 -0.55 8.46 9.06 3h9zB1 SER 401 HA 0.17 0.36 1.01 -0.75 4.49 5.27 3h9zB1 SER 401 HB2 0.17 -0.03 -0.04 -0.04 3.95 4.01 3h9zB1 SER 401 HB3 0.29 -0.06 0.09 -0.04 3.93 4.21 3h9zB1 THR 402 H 0.11 0.37 0.28 -0.55 8.28 8.49 3h9zB1 THR 402 HA 0.05 0.33 1.18 -0.75 4.39 5.19 3h9zB1 THR 402 HB -0.01 -0.06 0.07 -0.04 4.32 4.27 3h9zB1 THR 402 HG23 -0.10 0.02 -0.21 -0.04 1.22 0.89 3h9zB1 LEU 403 H -0.40 0.67 0.33 -0.55 8.37 8.41 3h9zB1 LEU 403 HA -0.44 0.23 0.87 -0.75 4.35 4.25 3h9zB1 LEU 403 HB2 -2.16 -0.02 -0.12 -0.04 1.64 -0.70 3h9zB1 LEU 403 HB3 -1.29 -0.08 0.04 -0.04 1.64 0.26 3h9zB1 LEU 403 HG -0.48 0.24 -0.24 -0.04 1.64 1.11 3h9zB1 LEU 403 HD13 -0.43 -0.02 -0.12 -0.04 0.93 0.32 3h9zB1 LEU 403 HD23 -0.55 -0.04 -0.10 -0.04 0.89 0.15 3h9zB1 PRO 404 HA -0.24 0.16 0.88 -0.51 4.44 4.72 3h9zB1 PRO 404 HB2 -0.13 0.02 -0.04 -0.04 2.28 2.09 3h9zB1 PRO 404 HB3 -0.13 0.04 0.07 -0.04 2.02 1.95 3h9zB1 PRO 404 HG2 -0.11 -0.04 0.10 -0.04 2.03 1.93 3h9zB1 PRO 404 HG3 -0.10 0.03 0.08 -0.04 2.03 2.00 3h9zB1 PRO 404 HD2 -0.22 0.15 0.20 -0.04 3.68 3.78 3h9zB1 PRO 404 HD3 -0.17 0.15 0.18 -0.04 3.65 3.77 3h9zB1 VAL 405 H -0.25 0.62 0.18 -0.55 8.24 8.23 3h9zB1 VAL 405 HA -0.15 0.14 0.82 -0.75 4.13 4.19 3h9zB1 VAL 405 HB -0.29 -0.05 -0.03 -0.04 2.12 1.70 3h9zB1 VAL 405 HG13 -0.89 0.02 -0.30 -0.04 0.97 -0.24 3h9zB1 VAL 405 HG23 -0.41 0.01 -0.35 -0.04 0.95 0.16 3h9zB1 GLY 406 H 0.10 0.10 0.09 -0.55 8.43 8.18 3h9zB1 GLY 406 HA2 -0.01 0.18 0.57 -0.51 4.01 4.24 3h9zB1 GLY 406 HA3 0.06 -0.03 0.33 -0.51 4.01 3.85 3h9zB1 THR 407 H -0.01 0.21 0.21 -0.55 8.28 8.14 3h9zB1 THR 407 HA -0.02 0.14 0.32 -0.75 4.39 4.07 3h9zB1 THR 407 HB -0.01 -0.10 0.20 -0.04 4.32 4.37 3h9zB1 THR 407 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 3h9zB1 ARG 408 H 0.04 0.11 0.04 -0.55 8.46 8.08 3h9zB1 ARG 408 HA 0.06 0.14 0.49 -0.75 4.34 4.27 3h9zB1 ARG 408 HB2 0.03 0.01 0.13 -0.04 1.90 2.04 3h9zB1 ARG 408 HB3 0.04 0.00 0.00 -0.04 1.80 1.80 3h9zB1 ARG 408 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 3h9zB1 ARG 408 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 3h9zB1 ARG 408 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 3h9zB1 ARG 408 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 3h9zB1 ASP 409 H 0.09 -0.02 -0.45 -0.55 8.40 7.47 3h9zB1 ASP 409 HA 0.06 0.08 0.21 -0.75 4.63 4.22 3h9zB1 ASP 409 HB2 0.19 0.02 0.09 -0.04 2.71 2.97 3h9zB1 ASP 409 HB3 0.20 0.02 -0.05 -0.04 2.70 2.84 3h9zB1 TRP 410 H 0.30 0.53 -0.25 -0.55 7.97 8.01 3h9zB1 TRP 410 HA 0.13 0.02 0.47 -0.75 4.62 4.48 3h9zB1 TRP 410 HB2 -0.03 -0.03 0.01 -0.04 3.23 3.13 3h9zB1 TRP 410 HB3 -0.06 0.13 0.06 -0.04 3.23 3.32 3h9zB1 TRP 410 HD1 -0.08 0.05 -0.30 -0.04 7.22 6.85 3h9zB1 TRP 410 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.05 3h9zB1 TRP 410 HE3 -0.01 -0.05 -0.10 -0.04 7.59 7.39 3h9zB1 TRP 410 HZ2 0.00 0.03 -0.22 -0.04 7.44 7.21 3h9zB1 TRP 410 HZ3 0.10 -0.00 -0.16 -0.04 7.13 7.03 3h9zB1 TRP 410 HH2 0.05 0.01 -0.24 -0.04 7.19 6.96 3h9zB1 ILE 411 H 0.18 0.40 -0.14 -0.55 8.25 8.15 3h9zB1 ILE 411 HA 0.10 0.05 0.47 -0.75 4.18 4.05 3h9zB1 ILE 411 HB 0.10 0.01 0.17 -0.04 1.89 2.13 3h9zB1 ILE 411 HG12 0.17 0.13 0.09 -0.04 1.49 1.84 3h9zB1 ILE 411 HG13 0.16 -0.03 -0.01 -0.04 1.21 1.28 3h9zB1 ILE 411 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 3h9zB1 ILE 411 HD13 0.24 -0.01 -0.02 -0.04 0.88 1.04 3h9zB1 GLU 412 H 0.02 0.54 -0.10 -0.55 8.60 8.51 3h9zB1 GLU 412 HA -0.02 0.08 0.56 -0.75 4.29 4.17 3h9zB1 GLU 412 HB2 -0.00 0.06 0.04 -0.04 2.09 2.16 3h9zB1 GLU 412 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 3h9zB1 GLU 412 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 3h9zB1 GLU 412 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 3h9zB1 GLY 413 H -0.15 0.13 -0.44 -0.55 8.43 7.42 3h9zB1 GLY 413 HA2 -0.30 0.04 0.20 -0.51 4.01 3.43 3h9zB1 GLY 413 HA3 -0.14 0.13 0.46 -0.51 4.01 3.94 3h9zB1 GLU 414 H -0.14 0.34 0.21 -0.55 8.60 8.47 3h9zB1 GLU 414 HA -0.15 0.01 0.44 -0.75 4.29 3.83 3h9zB1 GLU 414 HB2 -0.07 0.03 0.05 -0.04 2.09 2.05 3h9zB1 GLU 414 HB3 0.07 -0.04 -0.13 -0.04 1.99 1.85 3h9zB1 GLU 414 HG2 -0.49 -0.04 -0.10 -0.04 2.34 1.67 3h9zB1 GLU 414 HG3 -0.84 0.06 -0.30 -0.04 2.34 1.22 3h9zB1 THR 415 H -0.19 0.03 0.24 -0.55 8.28 7.80 3h9zB1 THR 415 HA -0.05 0.38 1.25 -0.75 4.39 5.22 3h9zB1 THR 415 HB -0.02 0.08 0.02 -0.04 4.32 4.36 3h9zB1 THR 415 HG23 -0.10 0.02 -0.08 -0.04 1.22 1.02 3h9zB1 TYR 416 H 0.40 0.62 0.34 -0.55 8.29 9.09 3h9zB1 TYR 416 HA 0.16 0.18 1.04 -0.75 4.56 5.19 3h9zB1 TYR 416 HB2 0.33 0.01 0.05 -0.04 3.06 3.41 3h9zB1 TYR 416 HB3 0.31 0.02 0.04 -0.04 2.98 3.30 3h9zB1 TYR 416 HD2 0.22 0.09 -0.12 -0.04 7.15 7.30 3h9zB1 TYR 416 HE2 0.18 0.02 -0.14 -0.04 6.85 6.87 3h9zB1 GLN 417 H 0.36 0.54 0.37 -0.55 8.47 9.20 3h9zB1 GLN 417 HA 0.16 0.27 1.08 -0.75 4.36 5.12 3h9zB1 GLN 417 HB2 0.04 0.04 -0.06 -0.04 2.15 2.13 3h9zB1 GLN 417 HB3 0.08 -0.01 -0.23 -0.04 2.02 1.81 3h9zB1 GLN 417 HG2 0.11 0.13 -0.15 -0.04 2.40 2.45 3h9zB1 GLN 417 HG3 0.06 -0.01 -0.21 -0.04 2.39 2.18 3h9zB1 GLN 417 HE21 0.00 0.03 -0.24 -0.04 6.97 6.73 3h9zB1 GLN 417 HE22 0.03 -0.03 -0.33 -0.04 7.69 7.32 3h9zB1 CYS 418 H -0.05 0.75 0.30 -0.55 8.50 8.96 3h9zB1 CYS 418 HA -0.58 0.26 0.85 -0.75 4.58 4.35 3h9zB1 CYS 418 HB2 -1.05 -0.03 -0.15 -0.04 2.97 1.70 3h9zB1 CYS 418 HB3 -0.29 -0.02 0.09 -0.04 2.97 2.71 3h9zB1 ARG 419 H -0.21 0.73 0.28 -0.55 8.46 8.71 3h9zB1 ARG 419 HA -0.10 0.27 1.04 -0.75 4.34 4.79 3h9zB1 ARG 419 HB2 -0.06 0.01 -0.02 -0.04 1.90 1.80 3h9zB1 ARG 419 HB3 -0.06 -0.07 -0.03 -0.04 1.80 1.59 3h9zB1 ARG 419 HG2 -0.05 0.08 -0.25 -0.04 1.67 1.41 3h9zB1 ARG 419 HG3 -0.04 -0.03 -0.16 -0.04 1.67 1.40 3h9zB1 ARG 419 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 3h9zB1 ARG 419 HD3 -0.03 -0.03 -0.18 -0.04 3.22 2.95 3h9zB1 VAL 420 H -0.09 0.88 0.28 -0.55 8.24 8.76 3h9zB1 VAL 420 HA -0.09 0.35 1.06 -0.75 4.13 4.70 3h9zB1 VAL 420 HB -0.07 -0.08 0.12 -0.04 2.12 2.05 3h9zB1 VAL 420 HG13 -0.04 0.01 -0.27 -0.04 0.97 0.62 3h9zB1 VAL 420 HG23 -0.13 0.02 -0.20 -0.04 0.95 0.60 3h9zB1 THR 421 H -0.04 0.55 0.16 -0.55 8.28 8.41 3h9zB1 THR 421 HA -0.00 0.07 0.84 -0.75 4.39 4.54 3h9zB1 THR 421 HB -0.02 -0.04 0.13 -0.04 4.32 4.35 3h9zB1 THR 421 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 3h9zB1 HIS 422 H 0.08 0.16 0.06 -0.55 8.41 8.16 3h9zB1 HIS 422 HA -0.08 0.17 0.78 -0.75 4.63 4.75 3h9zB1 HIS 422 HB2 -0.08 0.03 -0.07 -0.04 3.26 3.11 3h9zB1 HIS 422 HB3 -0.06 -0.01 -0.08 -0.04 3.20 3.01 3h9zB1 HIS 422 HD2 -0.12 -0.03 -0.03 -0.04 6.97 6.75 3h9zB1 HIS 422 HE1 -1.08 0.02 -0.12 -0.04 7.75 6.53 3h9zB1 PRO 423 HA -0.15 0.11 0.48 -0.51 4.44 4.37 3h9zB1 PRO 423 HB2 -0.36 -0.06 0.05 -0.04 2.28 1.87 3h9zB1 PRO 423 HB3 -0.18 0.04 0.06 -0.04 2.02 1.90 3h9zB1 PRO 423 HG2 -0.44 -0.03 0.04 -0.04 2.03 1.55 3h9zB1 PRO 423 HG3 -0.26 0.16 0.05 -0.04 2.03 1.94 3h9zB1 PRO 423 HD2 -2.51 0.05 0.08 -0.04 3.68 1.26 3h9zB1 PRO 423 HD3 -0.45 0.21 0.01 -0.04 3.65 3.38 3h9zB1 HIS 424 H -0.43 0.11 -0.15 -0.55 8.41 7.39 3h9zB1 HIS 424 HA 0.01 0.21 0.64 -0.75 4.63 4.74 3h9zB1 HIS 424 HB2 0.05 0.02 0.10 -0.04 3.26 3.38 3h9zB1 HIS 424 HB3 0.03 -0.04 0.00 -0.04 3.20 3.15 3h9zB1 HIS 424 HD2 0.10 -0.02 -0.05 -0.04 6.97 6.95 3h9zB1 HIS 424 HE1 -0.08 0.05 -0.05 -0.04 7.75 7.63 3h9zB1 LEU 425 H 0.09 0.37 -0.90 -0.55 8.37 7.39 3h9zB1 LEU 425 HA 0.19 0.09 0.46 -0.75 4.35 4.34 3h9zB1 LEU 425 HB2 0.06 0.13 -0.14 -0.04 1.64 1.65 3h9zB1 LEU 425 HB3 0.12 -0.25 0.03 -0.04 1.64 1.50 3h9zB1 LEU 425 HG 0.03 0.32 0.01 -0.04 1.64 1.95 3h9zB1 LEU 425 HD13 0.03 -0.04 -0.53 -0.04 0.93 0.34 3h9zB1 LEU 425 HD23 0.01 -0.10 -0.07 -0.04 0.89 0.70 3h9zB1 PRO 426 HA 0.03 0.13 0.73 -0.51 4.44 4.82 3h9zB1 PRO 426 HB2 0.01 -0.02 0.11 -0.04 2.28 2.33 3h9zB1 PRO 426 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 3h9zB1 PRO 426 HG2 0.01 0.02 0.13 -0.04 2.03 2.16 3h9zB1 PRO 426 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 3h9zB1 PRO 426 HD2 0.05 0.14 0.24 -0.04 3.68 4.06 3h9zB1 PRO 426 HD3 0.10 0.20 0.24 -0.04 3.65 4.15 3h9zB1 ARG 427 H 0.02 0.18 0.12 -0.55 8.46 8.23 3h9zB1 ARG 427 HA 0.01 0.16 0.84 -0.75 4.34 4.60 3h9zB1 ARG 427 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 3h9zB1 ARG 427 HB3 -0.00 0.08 0.04 -0.04 1.80 1.87 3h9zB1 ARG 427 HG2 0.00 0.07 -0.13 -0.04 1.67 1.58 3h9zB1 ARG 427 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.49 3h9zB1 ARG 427 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3h9zB1 ARG 427 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 3h9zB1 ALA 428 H -0.00 0.09 0.07 -0.55 8.40 8.02 3h9zB1 ALA 428 HA -0.00 0.14 0.69 -0.75 4.34 4.41 3h9zB1 ALA 428 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.30 3h9zB1 LEU 429 H -0.03 0.61 0.32 -0.55 8.37 8.72 3h9zB1 LEU 429 HA -0.03 0.13 0.85 -0.75 4.35 4.54 3h9zB1 LEU 429 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 3h9zB1 LEU 429 HB3 -0.06 -0.07 0.08 -0.04 1.64 1.54 3h9zB1 LEU 429 HG -0.07 0.02 -0.06 -0.04 1.64 1.49 3h9zB1 LEU 429 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 3h9zB1 LEU 429 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 3h9zB1 MET 430 H -0.04 0.20 0.19 -0.55 8.47 8.27 3h9zB1 MET 430 HA -0.06 0.21 0.93 -0.75 4.52 4.85 3h9zB1 MET 430 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 3h9zB1 MET 430 HB3 -0.02 -0.00 -0.13 -0.04 2.03 1.84 3h9zB1 MET 430 HG2 -0.03 -0.02 -0.21 -0.04 2.63 2.33 3h9zB1 MET 430 HG3 -0.02 -0.01 -0.11 -0.04 2.56 2.39 3h9zB1 MET 430 HE3 0.00 0.01 -0.23 -0.04 2.10 1.84 3h9zB1 ARG 431 H -0.06 0.71 0.35 -0.55 8.46 8.90 3h9zB1 ARG 431 HA -0.01 0.15 0.76 -0.75 4.34 4.49 3h9zB1 ARG 431 HB2 -0.07 0.01 -0.00 -0.04 1.90 1.80 3h9zB1 ARG 431 HB3 0.01 0.00 -0.05 -0.04 1.80 1.72 3h9zB1 ARG 431 HG2 -0.08 -0.03 -0.29 -0.04 1.67 1.23 3h9zB1 ARG 431 HG3 -0.07 -0.01 -0.25 -0.04 1.67 1.29 3h9zB1 ARG 431 HD2 -0.00 -0.04 0.16 -0.04 3.22 3.30 3h9zB1 ARG 431 HD3 -0.03 0.23 0.30 -0.04 3.22 3.68 3h9zB1 SER 432 H 0.04 0.20 0.17 -0.55 8.46 8.34 3h9zB1 SER 432 HA 0.13 0.27 0.97 -0.75 4.49 5.10 3h9zB1 SER 432 HB2 0.08 0.06 0.07 -0.04 3.95 4.12 3h9zB1 SER 432 HB3 0.05 -0.05 -0.17 -0.04 3.93 3.72 3h9zB1 THR 433 H 0.21 0.61 0.34 -0.55 8.28 8.89 3h9zB1 THR 433 HA 0.17 0.14 0.79 -0.75 4.39 4.74 3h9zB1 THR 433 HB 0.23 0.07 -0.31 -0.04 4.32 4.27 3h9zB1 THR 433 HG23 0.43 0.01 -0.12 -0.04 1.22 1.50 3h9zB1 THR 434 H 0.13 0.32 0.20 -0.55 8.28 8.38 3h9zB1 THR 434 HA -0.60 0.15 0.58 -0.75 4.39 3.78 3h9zB1 THR 434 HB -0.11 -0.05 -0.07 -0.04 4.32 4.05 3h9zB1 THR 434 HG23 -0.06 0.03 -0.15 -0.04 1.22 0.99 3h9zB1 LYS 435 H -0.89 0.21 0.13 -0.55 8.42 7.31 3h9zB1 LYS 435 HA 0.14 -0.03 0.52 -0.75 4.32 4.20 3h9zB1 LYS 435 HB2 -0.02 0.01 0.09 -0.04 1.87 1.92 3h9zB1 LYS 435 HB3 -0.64 0.06 0.15 -0.04 1.79 1.31 3h9zB1 LYS 435 HG2 -0.38 -0.06 0.09 -0.04 1.46 1.07 3h9zB1 LYS 435 HG3 -0.15 -0.01 -0.15 -0.04 1.46 1.11 3h9zB1 LYS 435 HD2 -0.17 0.14 0.09 -0.04 1.69 1.71 3h9zB1 LYS 435 HD3 -0.12 -0.02 -0.06 -0.04 1.68 1.44 3h9zB1 LYS 435 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 3h9zB1 LYS 435 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 3h9zB1 THR 436 H 0.11 0.02 0.22 -0.55 8.28 8.08 3h9zB1 THR 436 HA 0.03 0.05 0.53 -0.75 4.39 4.25 3h9zB1 THR 436 HB 0.07 -0.05 0.17 -0.04 4.32 4.47 3h9zB1 THR 436 HG23 0.06 0.08 0.05 -0.04 1.22 1.37 3h9zB1 SER 437 H 0.03 0.02 0.17 -0.55 8.46 8.13 3h9zB1 SER 437 HA 0.02 0.21 0.62 -0.75 4.49 4.58 3h9zB1 SER 437 HB2 0.01 -0.10 0.18 -0.04 3.95 4.00 3h9zB1 SER 437 HB3 -0.00 0.06 0.08 -0.04 3.93 4.02 3h9zB1 GLY 438 H 0.03 0.05 0.12 -0.55 8.43 8.08 3h9zB1 GLY 438 HA2 0.04 -0.04 0.33 -0.51 4.01 3.83 3h9zB1 GLY 438 HA3 0.06 0.19 0.71 -0.51 4.01 4.47 3h9zB1 PRO 439 HA 0.05 0.02 0.45 -0.51 4.44 4.44 3h9zB1 PRO 439 HB2 0.05 0.07 -0.11 -0.04 2.28 2.26 3h9zB1 PRO 439 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 3h9zB1 PRO 439 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 3h9zB1 PRO 439 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3h9zB1 PRO 439 HD2 0.07 0.15 0.15 -0.04 3.68 4.00 3h9zB1 PRO 439 HD3 0.04 0.05 0.21 -0.04 3.65 3.91 3h9zB1 ARG 440 H 0.06 0.06 0.19 -0.55 8.46 8.22 3h9zB1 ARG 440 HA 0.15 0.38 0.78 -0.75 4.34 4.89 3h9zB1 ARG 440 HB2 0.07 -0.06 0.02 -0.04 1.90 1.89 3h9zB1 ARG 440 HB3 0.12 -0.03 0.10 -0.04 1.80 1.94 3h9zB1 ARG 440 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.63 3h9zB1 ARG 440 HG3 0.05 -0.03 -0.00 -0.04 1.67 1.65 3h9zB1 ARG 440 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 3h9zB1 ARG 440 HD3 0.09 -0.02 0.00 -0.04 3.22 3.25 3h9zB1 ALA 441 H 0.21 0.54 0.27 -0.55 8.40 8.87 3h9zB1 ALA 441 HA 0.06 0.01 0.39 -0.75 4.34 4.04 3h9zB1 ALA 441 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3h9zB1 ALA 442 H 0.02 0.10 0.09 -0.55 8.40 8.06 3h9zB1 ALA 442 HA -0.05 -0.02 0.16 -0.75 4.34 3.68 3h9zB1 ALA 442 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 3h9zB1 PRO 443 HA 0.08 0.23 0.46 -0.51 4.44 4.70 3h9zB1 PRO 443 HB2 -0.10 0.04 -0.14 -0.04 2.28 2.04 3h9zB1 PRO 443 HB3 -0.21 0.01 -0.05 -0.04 2.02 1.72 3h9zB1 PRO 443 HG2 -0.14 0.01 -0.02 -0.04 2.03 1.84 3h9zB1 PRO 443 HG3 -0.23 0.00 -0.09 -0.04 2.03 1.67 3h9zB1 PRO 443 HD2 -0.10 0.05 0.08 -0.04 3.68 3.67 3h9zB1 PRO 443 HD3 -0.39 0.10 0.06 -0.04 3.65 3.39 3h9zB1 GLU 444 H 0.01 0.54 0.27 -0.55 8.60 8.88 3h9zB1 GLU 444 HA -0.20 0.10 0.69 -0.75 4.29 4.12 3h9zB1 GLU 444 HB2 0.02 -0.10 0.05 -0.04 2.09 2.02 3h9zB1 GLU 444 HB3 -0.32 0.00 0.02 -0.04 1.99 1.65 3h9zB1 GLU 444 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 3h9zB1 GLU 444 HG3 0.02 0.14 0.05 -0.04 2.34 2.50 3h9zB1 VAL 445 H -0.45 0.23 0.11 -0.55 8.24 7.58 3h9zB1 VAL 445 HA -0.21 0.30 1.09 -0.75 4.13 4.56 3h9zB1 VAL 445 HB -0.23 -0.01 -0.13 -0.04 2.12 1.71 3h9zB1 VAL 445 HG13 -0.20 0.00 -0.24 -0.04 0.97 0.49 3h9zB1 VAL 445 HG23 -0.17 0.04 -0.33 -0.04 0.95 0.45 3h9zB1 TYR 446 H -0.04 0.64 0.30 -0.55 8.29 8.64 3h9zB1 TYR 446 HA -0.21 0.14 0.83 -0.75 4.56 4.57 3h9zB1 TYR 446 HB2 -0.07 -0.06 0.09 -0.04 3.06 2.99 3h9zB1 TYR 446 HB3 -0.36 0.02 0.02 -0.04 2.98 2.62 3h9zB1 TYR 446 HD2 -0.04 0.05 -0.08 -0.04 7.15 7.04 3h9zB1 TYR 446 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 3h9zB1 ALA 447 H -0.29 0.27 0.17 -0.55 8.40 8.00 3h9zB1 ALA 447 HA -0.04 0.23 1.06 -0.75 4.34 4.84 3h9zB1 ALA 447 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.18 3h9zB1 PHE 448 H 0.23 0.69 0.39 -0.55 8.34 9.10 3h9zB1 PHE 448 HA 0.07 0.18 1.01 -0.75 4.62 5.13 3h9zB1 PHE 448 HB2 0.09 -0.05 0.00 -0.04 3.15 3.16 3h9zB1 PHE 448 HB3 0.05 0.07 -0.05 -0.04 3.06 3.08 3h9zB1 PHE 448 HD2 0.10 0.03 -0.11 -0.04 7.28 7.26 3h9zB1 PHE 448 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 3h9zB1 PHE 448 HZ -0.08 -0.01 -0.09 -0.04 7.32 7.10 3h9zB1 ALA 449 H 0.16 0.21 0.21 -0.55 8.40 8.42 3h9zB1 ALA 449 HA 0.02 0.17 1.16 -0.75 4.34 4.94 3h9zB1 ALA 449 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.32 3h9zB1 THR 450 H -0.04 0.55 0.34 -0.55 8.28 8.58 3h9zB1 THR 450 HA 0.01 0.08 0.65 -0.75 4.39 4.36 3h9zB1 THR 450 HB 0.02 0.10 0.13 -0.04 4.32 4.52 3h9zB1 THR 450 HG23 -0.03 -0.00 -0.00 -0.04 1.22 1.15 3h9zB1 PRO 451 HA -0.03 0.13 0.64 -0.51 4.44 4.66 3h9zB1 PRO 451 HB2 0.03 0.16 -0.01 -0.04 2.28 2.42 3h9zB1 PRO 451 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.12 3h9zB1 PRO 451 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 3h9zB1 PRO 451 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3h9zB1 PRO 451 HD2 0.08 0.07 0.16 -0.04 3.68 3.94 3h9zB1 PRO 451 HD3 0.02 0.12 0.25 -0.04 3.65 4.00 3h9zB1 GLU 452 H -0.01 0.07 0.15 -0.55 8.60 8.26 3h9zB1 GLU 452 HA 0.05 0.14 0.47 -0.75 4.29 4.20 3h9zB1 GLU 452 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 3h9zB1 GLU 452 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 3h9zB1 GLU 452 HG2 0.06 0.10 -0.18 -0.04 2.34 2.28 3h9zB1 GLU 452 HG3 0.06 0.14 0.05 -0.04 2.34 2.55 3h9zB1 TRP 453 H 0.22 0.23 0.18 -0.55 7.97 8.05 3h9zB1 TRP 453 HA -0.02 0.19 0.77 -0.75 4.62 4.81 3h9zB1 TRP 453 HB2 -0.03 0.04 0.00 -0.04 3.23 3.20 3h9zB1 TRP 453 HB3 -0.01 -0.02 -0.04 -0.04 3.23 3.12 3h9zB1 TRP 453 HD1 -0.01 0.25 -0.10 -0.04 7.22 7.32 3h9zB1 TRP 453 HE1 -0.01 -0.03 0.00 -0.04 10.20 10.12 3h9zB1 TRP 453 HE3 -0.03 0.05 -0.05 -0.04 7.59 7.52 3h9zB1 TRP 453 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.36 3h9zB1 TRP 453 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.04 3h9zB1 TRP 453 HH2 -0.02 -0.02 -0.00 -0.04 7.19 7.10 3h9zB1 PRO 454 HA -0.04 -0.05 0.50 -0.51 4.44 4.33 3h9zB1 PRO 454 HB2 -0.12 0.04 0.08 -0.04 2.28 2.24 3h9zB1 PRO 454 HB3 -0.11 0.02 0.07 -0.04 2.02 1.95 3h9zB1 PRO 454 HG2 -0.55 0.05 0.08 -0.04 2.03 1.56 3h9zB1 PRO 454 HG3 -0.32 0.04 0.06 -0.04 2.03 1.77 3h9zB1 PRO 454 HD2 -1.97 0.12 0.19 -0.04 3.68 1.98 3h9zB1 PRO 454 HD3 -0.60 0.21 0.10 -0.04 3.65 3.31 3h9zB1 GLY 455 H 0.05 0.06 0.21 -0.55 8.43 8.20 3h9zB1 GLY 455 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 3h9zB1 GLY 455 HA3 0.10 0.16 0.51 -0.51 4.01 4.28 3h9zB1 SER 456 H 0.10 0.15 -0.02 -0.55 8.46 8.15 3h9zB1 SER 456 HA 0.08 0.04 0.58 -0.75 4.49 4.45 3h9zB1 SER 456 HB2 0.16 0.05 0.03 -0.04 3.95 4.16 3h9zB1 SER 456 HB3 0.09 -0.01 0.14 -0.04 3.93 4.11 3h9zB1 ARG 457 H 0.08 0.12 0.10 -0.55 8.46 8.21 3h9zB1 ARG 457 HA 0.11 0.14 0.47 -0.75 4.34 4.30 3h9zB1 ARG 457 HB2 0.07 -0.03 0.11 -0.04 1.90 2.01 3h9zB1 ARG 457 HB3 0.09 0.05 0.01 -0.04 1.80 1.91 3h9zB1 ARG 457 HG2 0.05 0.06 0.07 -0.04 1.67 1.81 3h9zB1 ARG 457 HG3 0.05 -0.11 0.10 -0.04 1.67 1.67 3h9zB1 ARG 457 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 3h9zB1 ARG 457 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 3h9zB1 ASP 458 H 0.11 0.06 -0.25 -0.55 8.40 7.77 3h9zB1 ASP 458 HA 0.16 0.17 0.53 -0.75 4.63 4.75 3h9zB1 ASP 458 HB2 0.04 0.04 0.05 -0.04 2.71 2.80 3h9zB1 ASP 458 HB3 -0.02 -0.08 0.18 -0.04 2.70 2.73 3h9zB1 LYS 459 H 0.22 0.37 -0.32 -0.55 8.42 8.13 3h9zB1 LYS 459 HA 0.41 0.13 0.84 -0.75 4.32 4.95 3h9zB1 LYS 459 HB2 0.08 0.16 0.12 -0.04 1.87 2.18 3h9zB1 LYS 459 HB3 0.08 -0.07 -0.11 -0.04 1.79 1.66 3h9zB1 LYS 459 HG2 0.09 -0.21 -0.03 -0.04 1.46 1.27 3h9zB1 LYS 459 HG3 0.06 0.07 -0.11 -0.04 1.46 1.44 3h9zB1 LYS 459 HD2 0.01 0.05 -0.06 -0.04 1.69 1.65 3h9zB1 LYS 459 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 3h9zB1 LYS 459 HE2 0.04 -0.03 0.04 -0.04 2.99 2.99 3h9zB1 LYS 459 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 3h9zB1 ARG 460 H 0.17 0.38 0.23 -0.55 8.46 8.69 3h9zB1 ARG 460 HA -0.04 0.24 0.79 -0.75 4.34 4.57 3h9zB1 ARG 460 HB2 -0.27 -0.11 -0.06 -0.04 1.90 1.41 3h9zB1 ARG 460 HB3 -0.21 0.09 0.04 -0.04 1.80 1.67 3h9zB1 ARG 460 HG2 -0.42 -0.06 -0.49 -0.04 1.67 0.66 3h9zB1 ARG 460 HG3 -0.86 -0.06 -0.13 -0.04 1.67 0.58 3h9zB1 ARG 460 HD2 -0.20 0.38 -0.04 -0.04 3.22 3.32 3h9zB1 ARG 460 HD3 -0.11 0.06 -0.12 -0.04 3.22 3.01 3h9zB1 THR 461 H -0.08 0.26 0.18 -0.55 8.28 8.09 3h9zB1 THR 461 HA -0.13 0.17 1.01 -0.75 4.39 4.68 3h9zB1 THR 461 HB -0.07 -0.01 0.11 -0.04 4.32 4.30 3h9zB1 THR 461 HG23 -0.08 -0.00 -0.18 -0.04 1.22 0.92 3h9zB1 LEU 462 H -0.25 0.86 0.35 -0.55 8.37 8.78 3h9zB1 LEU 462 HA -0.02 0.24 1.13 -0.75 4.35 4.95 3h9zB1 LEU 462 HB2 -0.58 -0.00 0.10 -0.04 1.64 1.13 3h9zB1 LEU 462 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 3h9zB1 LEU 462 HG -0.43 -0.02 -0.10 -0.04 1.64 1.05 3h9zB1 LEU 462 HD13 -0.55 -0.01 -0.14 -0.04 0.93 0.19 3h9zB1 LEU 462 HD23 -0.18 0.01 -0.21 -0.04 0.89 0.47 3h9zB1 ALA 463 H 0.22 0.59 0.34 -0.55 8.40 9.01 3h9zB1 ALA 463 HA 0.27 0.36 1.23 -0.75 4.34 5.45 3h9zB1 ALA 463 HB3 0.23 -0.02 -0.05 -0.04 1.41 1.52 3h9zB1 CYS 464 H 0.45 0.66 0.41 -0.55 8.50 9.47 3h9zB1 CYS 464 HA 0.22 0.28 1.17 -0.75 4.58 5.50 3h9zB1 CYS 464 HB2 0.11 -0.02 -0.11 -0.04 2.97 2.90 3h9zB1 CYS 464 HB3 0.14 -0.12 0.07 -0.04 2.97 3.02 3h9zB1 LEU 465 H 0.20 0.72 0.34 -0.55 8.37 9.08 3h9zB1 LEU 465 HA -0.11 0.18 1.01 -0.75 4.35 4.69 3h9zB1 LEU 465 HB2 0.28 -0.02 -0.01 -0.04 1.64 1.85 3h9zB1 LEU 465 HB3 0.34 -0.02 0.14 -0.04 1.64 2.05 3h9zB1 LEU 465 HG 0.12 -0.02 -0.30 -0.04 1.64 1.41 3h9zB1 LEU 465 HD13 -0.75 0.02 -0.08 -0.04 0.93 0.09 3h9zB1 LEU 465 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 3h9zB1 ILE 466 H -0.00 0.63 0.30 -0.55 8.25 8.62 3h9zB1 ILE 466 HA 0.02 0.42 1.04 -0.75 4.18 4.91 3h9zB1 ILE 466 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 3h9zB1 ILE 466 HG12 -0.11 0.03 -0.21 -0.04 1.49 1.16 3h9zB1 ILE 466 HG13 -0.02 -0.10 -0.49 -0.04 1.21 0.55 3h9zB1 ILE 466 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.66 3h9zB1 ILE 466 HD13 -0.13 -0.01 -0.19 -0.04 0.88 0.51 3h9zB1 GLN 467 H 0.13 0.56 0.32 -0.55 8.47 8.93 3h9zB1 GLN 467 HA 0.19 0.28 1.14 -0.75 4.36 5.21 3h9zB1 GLN 467 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 3h9zB1 GLN 467 HB3 0.05 -0.01 -0.23 -0.04 2.02 1.80 3h9zB1 GLN 467 HG2 0.23 0.06 -0.08 -0.04 2.40 2.57 3h9zB1 GLN 467 HG3 0.13 -0.00 -0.21 -0.04 2.39 2.27 3h9zB1 GLN 467 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 3h9zB1 GLN 467 HE22 0.22 0.00 -0.09 -0.04 7.69 7.78 3h9zB1 ASN 468 H -0.02 0.25 0.12 -0.55 8.53 8.33 3h9zB1 ASN 468 HA -0.06 -0.12 0.28 -0.75 4.76 4.10 3h9zB1 ASN 468 HB2 0.04 0.16 -0.05 -0.04 2.88 2.99 3h9zB1 ASN 468 HB3 0.01 0.01 0.19 -0.04 2.79 2.95 3h9zB1 ASN 468 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 3h9zB1 ASN 468 HD22 0.04 0.06 -0.05 -0.04 7.74 7.74 3h9zB1 PHE 469 H -0.31 0.23 -0.19 -0.55 8.34 7.51 3h9zB1 PHE 469 HA -0.10 0.39 0.63 -0.75 4.62 4.80 3h9zB1 PHE 469 HB2 -0.74 0.09 -0.05 -0.04 3.15 2.41 3h9zB1 PHE 469 HB3 -0.30 -0.08 -0.18 -0.04 3.06 2.45 3h9zB1 PHE 469 HD2 0.07 0.15 -0.31 -0.04 7.28 7.14 3h9zB1 PHE 469 HE2 0.03 0.12 -0.21 -0.04 7.38 7.27 3h9zB1 PHE 469 HZ 0.04 -0.01 -0.29 -0.04 7.32 7.02 3h9zB1 MET 470 H 0.19 0.37 0.23 -0.55 8.47 8.73 3h9zB1 MET 470 HA 0.43 0.08 0.09 -0.75 4.52 4.37 3h9zB1 MET 470 HB2 0.24 0.11 0.01 -0.04 2.15 2.46 3h9zB1 MET 470 HB3 0.27 0.04 0.09 -0.04 2.03 2.39 3h9zB1 MET 470 HG2 0.10 -0.08 -0.32 -0.04 2.63 2.29 3h9zB1 MET 470 HG3 0.13 0.07 -0.45 -0.04 2.56 2.27 3h9zB1 MET 470 HE3 0.07 0.03 -0.08 -0.04 2.10 2.08 3h9zB1 PRO 471 HA 0.26 0.12 0.29 -0.51 4.44 4.61 3h9zB1 PRO 471 HB2 0.07 -0.17 0.11 -0.04 2.28 2.25 3h9zB1 PRO 471 HB3 0.10 0.11 0.13 -0.04 2.02 2.31 3h9zB1 PRO 471 HG2 0.08 -0.01 0.08 -0.04 2.03 2.13 3h9zB1 PRO 471 HG3 0.10 0.28 -0.08 -0.04 2.03 2.30 3h9zB1 PRO 471 HD2 0.05 -0.05 0.24 -0.04 3.68 3.88 3h9zB1 PRO 471 HD3 0.15 0.21 0.33 -0.04 3.65 4.29 3h9zB1 GLU 472 H -0.18 0.14 0.11 -0.55 8.60 8.13 3h9zB1 GLU 472 HA -0.22 0.13 0.12 -0.75 4.29 3.57 3h9zB1 GLU 472 HB2 -0.67 0.02 0.06 -0.04 2.09 1.45 3h9zB1 GLU 472 HB3 -1.74 0.02 0.04 -0.04 1.99 0.27 3h9zB1 GLU 472 HG2 -0.18 -0.08 0.08 -0.04 2.34 2.11 3h9zB1 GLU 472 HG3 -0.15 0.01 -0.20 -0.04 2.34 1.96 3h9zB1 ASP 473 H 0.04 -0.00 -0.30 -0.55 8.40 7.59 3h9zB1 ASP 473 HA 0.02 0.04 0.45 -0.75 4.63 4.39 3h9zB1 ASP 473 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 3h9zB1 ASP 473 HB3 0.02 0.01 -0.00 -0.04 2.70 2.68 3h9zB1 ILE 474 H 0.01 0.21 0.28 -0.55 8.25 8.21 3h9zB1 ILE 474 HA -0.02 0.21 0.82 -0.75 4.18 4.43 3h9zB1 ILE 474 HB -0.44 0.10 -0.35 -0.04 1.89 1.16 3h9zB1 ILE 474 HG12 -0.26 -0.05 -0.18 -0.04 1.49 0.95 3h9zB1 ILE 474 HG13 -0.17 0.10 0.10 -0.04 1.21 1.19 3h9zB1 ILE 474 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3h9zB1 ILE 474 HD13 -0.91 -0.02 -0.15 -0.04 0.88 -0.24 3h9zB1 SER 475 H -0.00 0.56 0.37 -0.55 8.46 8.84 3h9zB1 SER 475 HA 0.00 0.23 1.06 -0.75 4.49 5.03 3h9zB1 SER 475 HB2 0.10 0.01 0.10 -0.04 3.95 4.12 3h9zB1 SER 475 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 3h9zB1 VAL 476 H -0.02 0.22 0.18 -0.55 8.24 8.07 3h9zB1 VAL 476 HA -0.17 0.32 1.11 -0.75 4.13 4.64 3h9zB1 VAL 476 HB -0.12 -0.03 0.01 -0.04 2.12 1.94 3h9zB1 VAL 476 HG13 -0.40 -0.01 -0.26 -0.04 0.97 0.27 3h9zB1 VAL 476 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 3h9zB1 GLN 477 H -0.24 0.80 0.30 -0.55 8.47 8.78 3h9zB1 GLN 477 HA -0.12 0.16 0.87 -0.75 4.36 4.52 3h9zB1 GLN 477 HB2 -0.07 0.03 0.01 -0.04 2.15 2.09 3h9zB1 GLN 477 HB3 -0.24 -0.03 -0.10 -0.04 2.02 1.62 3h9zB1 GLN 477 HG2 -0.07 0.07 -0.06 -0.04 2.40 2.29 3h9zB1 GLN 477 HG3 -0.06 -0.02 -0.14 -0.04 2.39 2.13 3h9zB1 GLN 477 HE21 0.70 -0.01 -0.10 -0.04 6.97 7.52 3h9zB1 GLN 477 HE22 -0.34 -0.02 -0.12 -0.04 7.69 7.17 3h9zB1 TRP 478 H 0.24 0.21 0.14 -0.55 7.97 8.01 3h9zB1 TRP 478 HA -0.01 0.38 1.16 -0.75 4.62 5.40 3h9zB1 TRP 478 HB2 0.05 -0.01 0.05 -0.04 3.23 3.28 3h9zB1 TRP 478 HB3 0.09 0.01 -0.11 -0.04 3.23 3.19 3h9zB1 TRP 478 HD1 -0.49 0.01 -0.19 -0.04 7.22 6.50 3h9zB1 TRP 478 HE1 -0.19 -0.02 -0.28 -0.04 10.20 9.67 3h9zB1 TRP 478 HE3 0.11 -0.01 -0.28 -0.04 7.59 7.37 3h9zB1 TRP 478 HZ2 0.03 0.07 -0.34 -0.04 7.44 7.16 3h9zB1 TRP 478 HZ3 0.04 -0.00 -0.27 -0.04 7.13 6.86 3h9zB1 TRP 478 HH2 0.03 0.02 -0.46 -0.04 7.19 6.74 3h9zB1 LEU 479 H 0.21 0.57 0.30 -0.55 8.37 8.91 3h9zB1 LEU 479 HA 0.17 0.28 1.05 -0.75 4.35 5.10 3h9zB1 LEU 479 HB2 0.07 -0.05 0.00 -0.04 1.64 1.62 3h9zB1 LEU 479 HB3 0.07 -0.05 -0.20 -0.04 1.64 1.42 3h9zB1 LEU 479 HG 0.08 0.04 -0.50 -0.04 1.64 1.21 3h9zB1 LEU 479 HD13 -0.00 -0.01 -0.30 -0.04 0.93 0.58 3h9zB1 LEU 479 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.57 3h9zB1 HIS 480 H 0.17 0.72 0.26 -0.55 8.41 9.02 3h9zB1 HIS 480 HA -0.11 0.19 0.76 -0.75 4.63 4.72 3h9zB1 HIS 480 HB2 0.09 -0.02 -0.08 -0.04 3.26 3.22 3h9zB1 HIS 480 HB3 0.04 0.02 0.05 -0.04 3.20 3.26 3h9zB1 HIS 480 HD2 -0.81 0.27 0.19 -0.04 6.97 6.58 3h9zB1 HIS 480 HE1 -0.03 -0.02 0.09 -0.04 7.75 7.75 3h9zB1 ASN 481 H -0.38 0.24 0.13 -0.55 8.53 7.97 3h9zB1 ASN 481 HA -0.20 0.04 0.30 -0.75 4.76 4.16 3h9zB1 ASN 481 HB2 -0.15 0.16 0.09 -0.04 2.88 2.94 3h9zB1 ASN 481 HB3 -0.13 0.01 0.17 -0.04 2.79 2.80 3h9zB1 ASN 481 HD21 -0.24 0.01 -0.06 -0.04 7.03 6.69 3h9zB1 ASN 481 HD22 -0.14 0.02 -0.09 -0.04 7.74 7.49 3h9zB1 GLU 482 H -0.05 0.05 -0.29 -0.55 8.60 7.76 3h9zB1 GLU 482 HA -0.00 -0.02 0.14 -0.75 4.29 3.66 3h9zB1 GLU 482 HB2 -0.03 0.16 -0.37 -0.04 2.09 1.82 3h9zB1 GLU 482 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 3h9zB1 GLU 482 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.24 3h9zB1 GLU 482 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.22 3h9zB1 VAL 483 H 0.02 0.31 -0.61 -0.55 8.24 7.40 3h9zB1 VAL 483 HA 0.04 0.11 0.54 -0.75 4.13 4.06 3h9zB1 VAL 483 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 3h9zB1 VAL 483 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 3h9zB1 VAL 483 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 3h9zB1 GLN 484 H 0.07 0.12 0.07 -0.55 8.47 8.18 3h9zB1 GLN 484 HA 0.11 0.14 0.59 -0.75 4.36 4.45 3h9zB1 GLN 484 HB2 0.09 -0.03 0.03 -0.04 2.15 2.19 3h9zB1 GLN 484 HB3 0.08 -0.04 0.08 -0.04 2.02 2.10 3h9zB1 GLN 484 HG2 0.06 0.22 -0.18 -0.04 2.40 2.46 3h9zB1 GLN 484 HG3 0.06 -0.00 0.04 -0.04 2.39 2.45 3h9zB1 GLN 484 HE21 -0.26 -0.06 -0.04 -0.04 6.97 6.57 3h9zB1 GLN 484 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 3h9zB1 LEU 485 H 0.17 0.55 0.37 -0.55 8.37 8.91 3h9zB1 LEU 485 HA 0.10 0.10 0.69 -0.75 4.35 4.49 3h9zB1 LEU 485 HB2 0.21 -0.00 0.08 -0.04 1.64 1.89 3h9zB1 LEU 485 HB3 0.12 0.03 0.07 -0.04 1.64 1.81 3h9zB1 LEU 485 HG 0.21 -0.03 -0.03 -0.04 1.64 1.75 3h9zB1 LEU 485 HD13 0.23 -0.02 -0.16 -0.04 0.93 0.95 3h9zB1 LEU 485 HD23 0.14 -0.00 0.01 -0.04 0.89 1.00 3h9zB1 PRO 486 HA 0.04 0.06 0.45 -0.51 4.44 4.48 3h9zB1 PRO 486 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 3h9zB1 PRO 486 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 3h9zB1 PRO 486 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 3h9zB1 PRO 486 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 3h9zB1 PRO 486 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 3h9zB1 PRO 486 HD3 0.06 0.19 0.24 -0.04 3.65 4.10 3h9zB1 ASP 487 H -0.00 0.12 0.21 -0.55 8.40 8.18 3h9zB1 ASP 487 HA 0.04 0.15 0.46 -0.75 4.63 4.53 3h9zB1 ASP 487 HB2 -0.08 0.06 0.13 -0.04 2.71 2.78 3h9zB1 ASP 487 HB3 -0.04 0.01 0.17 -0.04 2.70 2.81 3h9zB1 ALA 488 H -0.05 0.02 -0.08 -0.55 8.40 7.74 3h9zB1 ALA 488 HA -0.11 0.11 0.38 -0.75 4.34 3.97 3h9zB1 ALA 488 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 3h9zB1 ARG 489 H -0.05 0.19 -0.74 -0.55 8.46 7.30 3h9zB1 ARG 489 HA -0.05 0.06 0.52 -0.75 4.34 4.11 3h9zB1 ARG 489 HB2 0.02 0.29 0.03 -0.04 1.90 2.19 3h9zB1 ARG 489 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 3h9zB1 ARG 489 HG2 -0.02 -0.05 -0.09 -0.04 1.67 1.48 3h9zB1 ARG 489 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 3h9zB1 ARG 489 HD2 -0.04 0.07 0.09 -0.04 3.22 3.29 3h9zB1 ARG 489 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 3h9zB1 HIS 490 H -0.25 0.45 -0.04 -0.55 8.41 8.03 3h9zB1 HIS 490 HA -0.12 0.28 1.11 -0.75 4.63 5.15 3h9zB1 HIS 490 HB2 -0.00 0.05 0.01 -0.04 3.26 3.28 3h9zB1 HIS 490 HB3 -0.17 -0.10 -0.10 -0.04 3.20 2.79 3h9zB1 HIS 490 HD2 0.19 -0.02 0.02 -0.04 6.97 7.12 3h9zB1 HIS 490 HE1 0.06 -0.07 0.01 -0.04 7.75 7.71 3h9zB1 SER 491 H 0.12 0.42 0.35 -0.55 8.46 8.81 3h9zB1 SER 491 HA 0.03 0.20 0.77 -0.75 4.49 4.74 3h9zB1 SER 491 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 3h9zB1 SER 491 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 3h9zB1 THR 492 H 0.14 0.21 0.17 -0.55 8.28 8.25 3h9zB1 THR 492 HA 0.22 0.28 1.23 -0.75 4.39 5.36 3h9zB1 THR 492 HB 0.15 -0.02 0.12 -0.04 4.32 4.53 3h9zB1 THR 492 HG23 0.12 0.09 -0.10 -0.04 1.22 1.29 3h9zB1 THR 493 H 0.20 0.61 0.35 -0.55 8.28 8.89 3h9zB1 THR 493 HA 0.10 0.06 0.58 -0.75 4.39 4.37 3h9zB1 THR 493 HB 0.13 0.01 0.19 -0.04 4.32 4.61 3h9zB1 THR 493 HG23 0.20 0.05 0.08 -0.04 1.22 1.50 3h9zB1 GLN 494 H 0.05 0.06 0.18 -0.55 8.47 8.21 3h9zB1 GLN 494 HA 0.03 0.18 0.73 -0.75 4.36 4.54 3h9zB1 GLN 494 HB2 0.01 -0.05 0.13 -0.04 2.15 2.20 3h9zB1 GLN 494 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 3h9zB1 GLN 494 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 3h9zB1 GLN 494 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 3h9zB1 GLN 494 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 3h9zB1 GLN 494 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 3h9zB1 PRO 495 HA -0.03 0.18 0.41 -0.51 4.44 4.49 3h9zB1 PRO 495 HB2 -0.11 -0.06 0.05 -0.04 2.28 2.11 3h9zB1 PRO 495 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 3h9zB1 PRO 495 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 3h9zB1 PRO 495 HG3 0.10 0.09 0.11 -0.04 2.03 2.29 3h9zB1 PRO 495 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 3h9zB1 PRO 495 HD3 0.03 0.17 0.27 -0.04 3.65 4.08 3h9zB1 ARG 496 H -0.39 0.47 0.40 -0.55 8.46 8.39 3h9zB1 ARG 496 HA -0.03 0.13 0.88 -0.75 4.34 4.57 3h9zB1 ARG 496 HB2 -1.20 -0.01 0.11 -0.04 1.90 0.76 3h9zB1 ARG 496 HB3 -0.19 0.07 0.05 -0.04 1.80 1.69 3h9zB1 ARG 496 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 3h9zB1 ARG 496 HG3 -0.15 0.20 -0.27 -0.04 1.67 1.41 3h9zB1 ARG 496 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3h9zB1 ARG 496 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.25 3h9zB1 LYS 497 H -0.01 0.10 0.14 -0.55 8.42 8.10 3h9zB1 LYS 497 HA -0.46 0.15 0.58 -0.75 4.32 3.84 3h9zB1 LYS 497 HB2 -0.06 -0.10 0.13 -0.04 1.87 1.80 3h9zB1 LYS 497 HB3 -0.17 0.28 0.03 -0.04 1.79 1.88 3h9zB1 LYS 497 HG2 -0.76 0.03 -0.07 -0.04 1.46 0.61 3h9zB1 LYS 497 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.33 3h9zB1 LYS 497 HD2 -0.06 -0.07 0.01 -0.04 1.69 1.53 3h9zB1 LYS 497 HD3 -0.19 0.14 0.00 -0.04 1.68 1.59 3h9zB1 LYS 497 HE2 -0.29 0.13 -0.01 -0.04 2.99 2.79 3h9zB1 LYS 497 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 3h9zB1 THR 498 H -0.15 0.70 0.27 -0.55 8.28 8.55 3h9zB1 THR 498 HA 0.16 0.08 0.61 -0.75 4.39 4.49 3h9zB1 THR 498 HB -0.01 -0.12 0.07 -0.04 4.32 4.23 3h9zB1 THR 498 HG23 0.07 0.02 -0.28 -0.04 1.22 0.99 3h9zB1 LYS 499 H -0.01 0.07 0.08 -0.55 8.42 8.00 3h9zB1 LYS 499 HA -0.01 0.13 0.38 -0.75 4.32 4.07 3h9zB1 LYS 499 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 3h9zB1 LYS 499 HB3 -0.01 0.03 0.07 -0.04 1.79 1.83 3h9zB1 LYS 499 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 3h9zB1 LYS 499 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 3h9zB1 LYS 499 HD2 0.00 0.05 0.00 -0.04 1.69 1.71 3h9zB1 LYS 499 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3h9zB1 LYS 499 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 3h9zB1 LYS 499 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 3h9zB1 GLY 500 H -0.04 -0.11 -0.27 -0.55 8.43 7.47 3h9zB1 GLY 500 HA2 -0.04 0.14 0.57 -0.51 4.01 4.17 3h9zB1 GLY 500 HA3 -0.05 -0.11 0.32 -0.51 4.01 3.66 3h9zB1 SER 501 H -0.07 0.05 0.09 -0.55 8.46 7.98 3h9zB1 SER 501 HA -0.14 0.29 0.86 -0.75 4.49 4.75 3h9zB1 SER 501 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.84 3h9zB1 SER 501 HB3 -0.06 0.03 0.09 -0.04 3.93 3.94 3h9zB1 GLY 502 H -0.14 -0.15 -0.08 -0.55 8.43 7.52 3h9zB1 GLY 502 HA2 -0.19 0.27 0.40 -0.51 4.01 3.98 3h9zB1 GLY 502 HA3 -0.14 -0.05 0.12 -0.51 4.01 3.43 3h9zB1 PHE 503 H -0.33 0.56 0.21 -0.55 8.34 8.24 3h9zB1 PHE 503 HA -0.22 0.30 0.97 -0.75 4.62 4.91 3h9zB1 PHE 503 HB2 -1.10 0.07 -0.03 -0.04 3.15 2.05 3h9zB1 PHE 503 HB3 -0.41 -0.02 0.01 -0.04 3.06 2.61 3h9zB1 PHE 503 HD2 -0.14 0.13 -0.28 -0.04 7.28 6.94 3h9zB1 PHE 503 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.24 3h9zB1 PHE 503 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 3h9zB1 PHE 504 H -0.28 0.58 0.36 -0.55 8.34 8.45 3h9zB1 PHE 504 HA 0.05 0.27 0.80 -0.75 4.62 4.98 3h9zB1 PHE 504 HB2 -0.12 0.10 0.09 -0.04 3.15 3.18 3h9zB1 PHE 504 HB3 -0.08 -0.16 -0.02 -0.04 3.06 2.76 3h9zB1 PHE 504 HD2 -0.13 -0.02 -0.34 -0.04 7.28 6.74 3h9zB1 PHE 504 HE2 0.19 0.07 -0.13 -0.04 7.38 7.47 3h9zB1 PHE 504 HZ 0.13 -0.01 -0.06 -0.04 7.32 7.34 3h9zB1 VAL 505 H 0.32 0.62 0.34 -0.55 8.24 8.98 3h9zB1 VAL 505 HA 0.10 0.14 0.50 -0.75 4.13 4.12 3h9zB1 VAL 505 HB 0.15 0.05 0.01 -0.04 2.12 2.29 3h9zB1 VAL 505 HG13 0.17 0.00 -0.32 -0.04 0.97 0.78 3h9zB1 VAL 505 HG23 0.13 -0.02 -0.13 -0.04 0.95 0.89 3h9zB1 PHE 506 H 0.40 0.13 0.19 -0.55 8.34 8.51 3h9zB1 PHE 506 HA 0.22 0.35 1.09 -0.75 4.62 5.53 3h9zB1 PHE 506 HB2 0.17 -0.07 0.11 -0.04 3.15 3.32 3h9zB1 PHE 506 HB3 0.17 0.04 -0.00 -0.04 3.06 3.22 3h9zB1 PHE 506 HD2 0.25 0.01 -0.09 -0.04 7.28 7.41 3h9zB1 PHE 506 HE2 0.09 0.00 -0.10 -0.04 7.38 7.33 3h9zB1 PHE 506 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.12 3h9zB1 SER 507 H 0.35 0.62 0.37 -0.55 8.46 9.25 3h9zB1 SER 507 HA 0.30 0.37 1.13 -0.75 4.49 5.52 3h9zB1 SER 507 HB2 0.19 -0.02 -0.10 -0.04 3.95 3.99 3h9zB1 SER 507 HB3 0.41 -0.07 0.04 -0.04 3.93 4.26 3h9zB1 ARG 508 H 0.23 0.63 0.37 -0.55 8.46 9.14 3h9zB1 ARG 508 HA 0.08 0.28 1.01 -0.75 4.34 4.95 3h9zB1 ARG 508 HB2 0.07 -0.03 -0.04 -0.04 1.90 1.87 3h9zB1 ARG 508 HB3 0.05 -0.02 0.19 -0.04 1.80 1.99 3h9zB1 ARG 508 HG2 -0.06 -0.03 -0.20 -0.04 1.67 1.34 3h9zB1 ARG 508 HG3 -0.03 0.02 -0.03 -0.04 1.67 1.58 3h9zB1 ARG 508 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.09 3h9zB1 ARG 508 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 3h9zB1 LEU 509 H -0.26 0.70 0.32 -0.55 8.37 8.58 3h9zB1 LEU 509 HA -0.28 0.26 0.92 -0.75 4.35 4.50 3h9zB1 LEU 509 HB2 -1.28 0.01 -0.16 -0.04 1.64 0.17 3h9zB1 LEU 509 HB3 -1.46 -0.05 0.03 -0.04 1.64 0.13 3h9zB1 LEU 509 HG -0.50 -0.02 -0.45 -0.04 1.64 0.63 3h9zB1 LEU 509 HD13 -0.24 0.04 -0.12 -0.04 0.93 0.57 3h9zB1 LEU 509 HD23 -0.84 -0.03 -0.16 -0.04 0.89 -0.19 3h9zB1 GLU 510 H -0.16 0.25 0.19 -0.55 8.60 8.33 3h9zB1 GLU 510 HA -0.14 0.16 0.99 -0.75 4.29 4.53 3h9zB1 GLU 510 HB2 -0.08 0.01 0.17 -0.04 2.09 2.14 3h9zB1 GLU 510 HB3 -0.06 0.04 0.06 -0.04 1.99 2.00 3h9zB1 GLU 510 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 3h9zB1 GLU 510 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.25 3h9zB1 VAL 511 H -0.10 0.52 0.34 -0.55 8.24 8.45 3h9zB1 VAL 511 HA -0.06 0.23 1.00 -0.75 4.13 4.54 3h9zB1 VAL 511 HB -0.06 -0.08 0.09 -0.04 2.12 2.03 3h9zB1 VAL 511 HG13 -0.59 0.03 -0.24 -0.04 0.97 0.13 3h9zB1 VAL 511 HG23 -0.14 -0.00 -0.16 -0.04 0.95 0.61 3h9zB1 THR 512 H 0.06 0.14 0.21 -0.55 8.28 8.14 3h9zB1 THR 512 HA 0.04 0.37 0.98 -0.75 4.39 5.02 3h9zB1 THR 512 HB -0.11 -0.00 0.14 -0.04 4.32 4.30 3h9zB1 THR 512 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 3h9zB1 ARG 513 H -0.51 0.66 0.30 -0.55 8.46 8.36 3h9zB1 ARG 513 HA -4.09 0.06 0.38 -0.75 4.34 -0.07 3h9zB1 ARG 513 HB2 -0.75 0.10 0.12 -0.04 1.90 1.33 3h9zB1 ARG 513 HB3 -0.47 -0.03 0.20 -0.04 1.80 1.47 3h9zB1 ARG 513 HG2 -0.41 -0.01 -0.22 -0.04 1.67 0.99 3h9zB1 ARG 513 HG3 -0.74 -0.03 -0.05 -0.04 1.67 0.81 3h9zB1 ARG 513 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.06 3h9zB1 ARG 513 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.06 3h9zB1 ALA 514 H -0.34 0.14 -0.08 -0.55 8.40 7.57 3h9zB1 ALA 514 HA -0.21 0.07 0.29 -0.75 4.34 3.74 3h9zB1 ALA 514 HB3 -0.10 0.02 0.05 -0.04 1.41 1.33 3h9zB1 GLU 515 H -0.18 0.25 -0.66 -0.55 8.60 7.46 3h9zB1 GLU 515 HA 0.14 0.11 0.50 -0.75 4.29 4.28 3h9zB1 GLU 515 HB2 0.15 0.06 0.19 -0.04 2.09 2.45 3h9zB1 GLU 515 HB3 -0.08 0.05 0.02 -0.04 1.99 1.94 3h9zB1 GLU 515 HG2 0.11 0.06 -0.02 -0.04 2.34 2.44 3h9zB1 GLU 515 HG3 0.01 -0.11 -0.03 -0.04 2.34 2.17 3h9zB1 TRP 516 H 0.12 0.35 0.10 -0.55 7.97 8.00 3h9zB1 TRP 516 HA 0.26 0.24 0.27 -0.75 4.62 4.64 3h9zB1 TRP 516 HB2 0.27 -0.13 0.07 -0.04 3.23 3.40 3h9zB1 TRP 516 HB3 0.27 -0.01 0.04 -0.04 3.23 3.49 3h9zB1 TRP 516 HD1 0.08 -0.01 -0.36 -0.04 7.22 6.90 3h9zB1 TRP 516 HE1 0.04 0.01 -0.09 -0.04 10.20 10.12 3h9zB1 TRP 516 HE3 -0.03 -0.01 -0.33 -0.04 7.59 7.18 3h9zB1 TRP 516 HZ2 0.02 0.07 -0.05 -0.04 7.44 7.45 3h9zB1 TRP 516 HZ3 -0.04 -0.01 -0.42 -0.04 7.13 6.62 3h9zB1 TRP 516 HH2 0.00 0.04 -0.45 -0.04 7.19 6.74 3h9zB1 GLU 517 H -0.28 0.52 -0.34 -0.55 8.60 7.95 3h9zB1 GLU 517 HA 0.13 0.05 0.42 -0.75 4.29 4.14 3h9zB1 GLU 517 HB2 -0.17 0.04 -0.06 -0.04 2.09 1.85 3h9zB1 GLU 517 HB3 -0.04 -0.02 -0.06 -0.04 1.99 1.83 3h9zB1 GLU 517 HG2 -0.39 -0.06 -0.09 -0.04 2.34 1.76 3h9zB1 GLU 517 HG3 -0.46 -0.07 -0.18 -0.04 2.34 1.59 3h9zB1 GLN 518 H 0.00 0.29 -0.22 -0.55 8.47 8.00 3h9zB1 GLN 518 HA 0.01 0.02 0.57 -0.75 4.36 4.20 3h9zB1 GLN 518 HB2 0.01 0.08 0.21 -0.04 2.15 2.40 3h9zB1 GLN 518 HB3 0.08 0.08 0.19 -0.04 2.02 2.33 3h9zB1 GLN 518 HG2 -0.01 -0.03 0.10 -0.04 2.40 2.42 3h9zB1 GLN 518 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.33 3h9zB1 GLN 518 HE21 -0.10 -0.03 -0.04 -0.04 6.97 6.76 3h9zB1 GLN 518 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.59 3h9zB1 LYS 519 H 0.16 0.54 -0.25 -0.55 8.42 8.31 3h9zB1 LYS 519 HA 0.05 0.04 0.35 -0.75 4.32 4.01 3h9zB1 LYS 519 HB2 -0.14 -0.02 -0.25 -0.04 1.87 1.42 3h9zB1 LYS 519 HB3 -0.15 -0.09 0.10 -0.04 1.79 1.61 3h9zB1 LYS 519 HG2 -0.03 0.12 0.17 -0.04 1.46 1.68 3h9zB1 LYS 519 HG3 -0.11 -0.04 0.03 -0.04 1.46 1.30 3h9zB1 LYS 519 HD2 -0.10 -0.06 -0.04 -0.04 1.69 1.46 3h9zB1 LYS 519 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.53 3h9zB1 LYS 519 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 3h9zB1 LYS 519 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3h9zB1 ASP 520 H 0.12 0.16 0.04 -0.55 8.40 8.16 3h9zB1 ASP 520 HA 0.35 0.05 0.67 -0.75 4.63 4.94 3h9zB1 ASP 520 HB2 0.27 0.29 0.18 -0.04 2.71 3.41 3h9zB1 ASP 520 HB3 0.15 -0.01 0.26 -0.04 2.70 3.06 3h9zB1 GLU 521 H -0.09 0.53 -0.12 -0.55 8.60 8.37 3h9zB1 GLU 521 HA 0.17 0.15 0.58 -0.75 4.29 4.43 3h9zB1 GLU 521 HB2 0.05 0.06 -0.24 -0.04 2.09 1.91 3h9zB1 GLU 521 HB3 -0.00 -0.06 -0.00 -0.04 1.99 1.88 3h9zB1 GLU 521 HG2 0.06 0.00 -0.25 -0.04 2.34 2.11 3h9zB1 GLU 521 HG3 0.07 0.01 -0.04 -0.04 2.34 2.34 3h9zB1 PHE 522 H 0.44 0.75 0.34 -0.55 8.34 9.31 3h9zB1 PHE 522 HA 0.24 0.32 1.04 -0.75 4.62 5.47 3h9zB1 PHE 522 HB2 0.24 -0.01 0.04 -0.04 3.15 3.38 3h9zB1 PHE 522 HB3 0.34 0.02 -0.02 -0.04 3.06 3.36 3h9zB1 PHE 522 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 3h9zB1 PHE 522 HE2 -0.12 -0.07 -0.05 -0.04 7.38 7.11 3h9zB1 PHE 522 HZ -0.06 -0.11 -0.19 -0.04 7.32 6.92 3h9zB1 ILE 523 H 0.28 0.51 0.28 -0.55 8.25 8.77 3h9zB1 ILE 523 HA 0.05 0.30 0.96 -0.75 4.18 4.73 3h9zB1 ILE 523 HB 0.04 -0.08 0.06 -0.04 1.89 1.88 3h9zB1 ILE 523 HG12 0.03 0.01 -0.27 -0.04 1.49 1.23 3h9zB1 ILE 523 HG13 0.07 -0.03 -0.33 -0.04 1.21 0.88 3h9zB1 ILE 523 HG23 -0.06 -0.00 -0.36 -0.04 0.93 0.46 3h9zB1 ILE 523 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 3h9zB1 CYS 524 H -0.22 0.61 0.28 -0.55 8.50 8.63 3h9zB1 CYS 524 HA -1.13 0.15 0.87 -0.75 4.58 3.73 3h9zB1 CYS 524 HB2 -1.59 -0.01 -0.04 -0.04 2.97 1.29 3h9zB1 CYS 524 HB3 -0.47 0.02 0.10 -0.04 2.97 2.58 3h9zB1 ARG 525 H -0.48 0.61 0.25 -0.55 8.46 8.29 3h9zB1 ARG 525 HA -0.19 0.20 1.03 -0.75 4.34 4.63 3h9zB1 ARG 525 HB2 -0.12 -0.06 -0.21 -0.04 1.90 1.47 3h9zB1 ARG 525 HB3 -0.14 0.04 0.08 -0.04 1.80 1.74 3h9zB1 ARG 525 HG2 -0.05 -0.08 -0.31 -0.04 1.67 1.18 3h9zB1 ARG 525 HG3 -0.08 0.19 -0.23 -0.04 1.67 1.51 3h9zB1 ARG 525 HD2 -0.03 0.04 -0.19 -0.04 3.22 3.00 3h9zB1 ARG 525 HD3 -0.05 -0.05 -0.21 -0.04 3.22 2.87 3h9zB1 ALA 526 H -0.16 0.68 0.34 -0.55 8.40 8.71 3h9zB1 ALA 526 HA -0.16 0.18 0.85 -0.75 4.34 4.46 3h9zB1 ALA 526 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.22 3h9zB1 VAL 527 H -0.05 0.62 0.32 -0.55 8.24 8.58 3h9zB1 VAL 527 HA 0.00 0.49 1.14 -0.75 4.13 5.01 3h9zB1 VAL 527 HB 0.11 -0.24 0.09 -0.04 2.12 2.03 3h9zB1 VAL 527 HG13 0.20 0.03 -0.33 -0.04 0.97 0.83 3h9zB1 VAL 527 HG23 0.13 0.01 -0.19 -0.04 0.95 0.85 3h9zB1 HIS 528 H -0.01 0.70 0.18 -0.55 8.41 8.75 3h9zB1 HIS 528 HA 0.02 0.11 0.78 -0.75 4.63 4.78 3h9zB1 HIS 528 HB2 -0.20 0.04 -0.32 -0.04 3.26 2.74 3h9zB1 HIS 528 HB3 -0.11 -0.04 -0.09 -0.04 3.20 2.92 3h9zB1 HIS 528 HD2 -0.21 0.17 -0.05 -0.04 6.97 6.83 3h9zB1 HIS 528 HE1 0.12 0.23 -0.06 -0.04 7.75 8.00 3h9zB1 GLU 529 H -0.42 0.22 0.14 -0.55 8.60 7.99 3h9zB1 GLU 529 HA -0.63 0.08 0.22 -0.75 4.29 3.20 3h9zB1 GLU 529 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 3h9zB1 GLU 529 HB3 0.24 -0.02 0.09 -0.04 1.99 2.27 3h9zB1 GLU 529 HG2 -0.34 -0.02 0.12 -0.04 2.34 2.06 3h9zB1 GLU 529 HG3 -0.07 0.03 -0.01 -0.04 2.34 2.25 3h9zB1 ALA 530 H 0.27 0.08 -0.21 -0.55 8.40 7.99 3h9zB1 ALA 530 HA 0.04 0.13 0.53 -0.75 4.34 4.29 3h9zB1 ALA 530 HB3 0.21 0.03 -0.13 -0.04 1.41 1.47 3h9zB1 ALA 531 H 0.08 0.30 -0.38 -0.55 8.40 7.85 3h9zB1 ALA 531 HA -0.02 0.01 0.54 -0.75 4.34 4.11 3h9zB1 ALA 531 HB3 -0.05 0.04 -0.23 -0.04 1.41 1.13 3h9zB1 SER 532 H -0.03 0.20 0.20 -0.55 8.46 8.27 3h9zB1 SER 532 HA -0.05 0.01 0.77 -0.75 4.49 4.46 3h9zB1 SER 532 HB2 -0.02 0.08 -0.08 -0.04 3.95 3.89 3h9zB1 SER 532 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 3h9zB1 PRO 533 HA -0.05 0.13 0.42 -0.51 4.44 4.43 3h9zB1 PRO 533 HB2 -0.03 -0.01 0.15 -0.04 2.28 2.35 3h9zB1 PRO 533 HB3 -0.03 0.03 0.14 -0.04 2.02 2.12 3h9zB1 PRO 533 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 3h9zB1 PRO 533 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3h9zB1 PRO 533 HD2 -0.03 0.09 0.19 -0.04 3.68 3.88 3h9zB1 PRO 533 HD3 -0.03 0.13 0.28 -0.04 3.65 3.99 3h9zB1 SER 534 H -0.06 0.13 0.13 -0.55 8.46 8.12 3h9zB1 SER 534 HA -0.05 0.03 0.33 -0.75 4.49 4.05 3h9zB1 SER 534 HB2 -0.04 0.25 -0.15 -0.04 3.95 3.97 3h9zB1 SER 534 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 3h9zB1 GLN 535 H -0.12 0.19 -0.82 -0.55 8.47 7.18 3h9zB1 GLN 535 HA -0.18 0.33 0.27 -0.75 4.36 4.03 3h9zB1 GLN 535 HB2 -0.28 0.08 -0.48 -0.04 2.15 1.42 3h9zB1 GLN 535 HB3 -0.44 -0.18 -0.02 -0.04 2.02 1.33 3h9zB1 GLN 535 HG2 -1.87 -0.10 -0.12 -0.04 2.40 0.26 3h9zB1 GLN 535 HG3 -0.55 0.24 0.02 -0.04 2.39 2.05 3h9zB1 GLN 535 HE21 -0.12 -0.14 0.02 -0.04 6.97 6.69 3h9zB1 GLN 535 HE22 -0.22 0.26 0.02 -0.04 7.69 7.71 3h9zB1 THR 536 H -0.07 0.28 -0.44 -0.55 8.28 7.51 3h9zB1 THR 536 HA -0.05 0.34 1.12 -0.75 4.39 5.04 3h9zB1 THR 536 HB -0.04 -0.07 -0.12 -0.04 4.32 4.05 3h9zB1 THR 536 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.00 3h9zB1 VAL 537 H -0.09 0.54 0.28 -0.55 8.24 8.43 3h9zB1 VAL 537 HA -0.08 0.15 0.54 -0.75 4.13 3.99 3h9zB1 VAL 537 HB -0.12 -0.06 0.07 -0.04 2.12 1.97 3h9zB1 VAL 537 HG13 -0.12 0.02 0.02 -0.04 0.97 0.85 3h9zB1 VAL 537 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 3h9zB1 GLN 538 H -0.09 0.26 0.16 -0.55 8.47 8.25 3h9zB1 GLN 538 HA -0.15 0.27 1.16 -0.75 4.36 4.88 3h9zB1 GLN 538 HB2 -0.11 0.02 -0.10 -0.04 2.15 1.92 3h9zB1 GLN 538 HB3 -0.09 -0.02 -0.31 -0.04 2.02 1.55 3h9zB1 GLN 538 HG2 -0.06 -0.00 -0.10 -0.04 2.40 2.19 3h9zB1 GLN 538 HG3 -0.06 -0.01 -0.45 -0.04 2.39 1.83 3h9zB1 GLN 538 HE21 -0.02 -0.01 -0.16 -0.04 6.97 6.74 3h9zB1 GLN 538 HE22 -0.03 -0.03 -0.20 -0.04 7.69 7.39 3h9zB1 ARG 539 H -0.15 0.60 0.25 -0.55 8.46 8.61 3h9zB1 ARG 539 HA -0.08 0.10 0.88 -0.75 4.34 4.48 3h9zB1 ARG 539 HB2 -0.16 0.02 -0.37 -0.04 1.90 1.34 3h9zB1 ARG 539 HB3 -0.15 -0.08 -0.08 -0.04 1.80 1.45 3h9zB1 ARG 539 HG2 -0.12 -0.17 -0.01 -0.04 1.67 1.33 3h9zB1 ARG 539 HG3 -0.07 0.14 0.04 -0.04 1.67 1.74 3h9zB1 ARG 539 HD2 -0.09 0.03 0.16 -0.04 3.22 3.28 3h9zB1 ARG 539 HD3 -0.16 0.19 0.06 -0.04 3.22 3.27 3h9zB1 ALA 540 H -0.03 0.15 0.17 -0.55 8.40 8.14 3h9zB1 ALA 540 HA 0.05 0.23 0.86 -0.75 4.34 4.72 3h9zB1 ALA 540 HB3 0.03 -0.01 0.03 -0.04 1.41 1.43 3h9zB1 VAL 541 H 0.16 0.74 0.39 -0.55 8.24 8.99 3h9zB1 VAL 541 HA 0.07 0.14 0.46 -0.75 4.13 4.04 3h9zB1 VAL 541 HB 0.07 0.03 -0.22 -0.04 2.12 1.96 3h9zB1 VAL 541 HG13 0.24 0.01 -0.22 -0.04 0.97 0.96 3h9zB1 VAL 541 HG23 0.08 0.00 -0.16 -0.04 0.95 0.83 3h9zB1 SER 542 H 0.08 0.24 0.12 -0.55 8.46 8.35 3h9zB1 SER 542 HA 0.24 0.12 0.76 -0.75 4.49 4.86 3h9zB1 SER 542 HB2 0.11 -0.07 0.13 -0.04 3.95 4.07 3h9zB1 SER 542 HB3 0.12 0.17 0.03 -0.04 3.93 4.21 3h9zB1 VAL 543 H 0.07 0.14 0.07 -0.55 8.24 7.97 3h9zB1 VAL 543 HA -0.19 0.15 0.44 -0.75 4.13 3.78 3h9zB1 VAL 543 HB -0.53 -0.02 0.04 -0.04 2.12 1.57 3h9zB1 VAL 543 HG13 -1.11 0.02 -0.10 -0.04 0.97 -0.25 3h9zB1 VAL 543 HG23 -0.28 -0.01 -0.07 -0.04 0.95 0.56 3h9zB1 ASN 544 H -0.02 0.02 -0.21 -0.55 8.53 7.76 3h9zB1 ASN 544 HA -0.06 0.31 0.78 -0.75 4.76 5.04 3h9zB1 ASN 544 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.83 3h9zB1 ASN 544 HB3 0.00 0.03 0.02 -0.04 2.79 2.80 3h9zB1 ASN 544 HD21 -0.04 0.02 -0.12 -0.04 7.03 6.85 3h9zB1 ASN 544 HD22 0.07 0.00 -0.10 -0.04 7.74 7.67