============================================================================= 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 0.840 105.027 -29.798 42.849 -99.200 -91.000 PHE 11 1.000 104.760 -13.808 25.946 -99.200 -91.000 PHE 14 1.000 100.586 -8.439 34.006 -99.200 -91.000 TRP 39 1.040 91.418 -27.517 35.887 -99.200 -91.000 TRP6 39 1.020 93.203 -26.391 36.926 -99.200 -91.000 HIS 49 0.900 84.981 -27.494 27.447 -99.200 -91.000 TRP 75 1.040 95.765 -14.112 37.951 -99.200 -91.000 TRP6 75 1.020 95.855 -16.194 39.025 -99.200 -91.000 TYR 81 0.840 90.798 -18.975 38.122 -99.200 -91.000 HIS 87 0.900 97.075 -42.892 42.329 -99.200 -91.000 HIS 89 0.900 95.422 -48.825 43.943 -99.200 -91.000 TYR 111 0.840 121.594 -4.190 36.273 -99.200 -91.000 PHE 113 1.000 126.302 -7.720 32.798 -99.200 -91.000 TRP 118 1.040 137.605 -20.557 26.651 -99.200 -91.000 TRP6 118 1.020 137.901 -19.555 28.770 -99.200 -91.000 PHE 134 1.000 112.394 -10.502 39.791 -99.200 -91.000 TRP 143 1.040 117.712 -14.397 26.362 -99.200 -91.000 TRP6 143 1.020 119.506 -12.891 26.643 -99.200 -91.000 HIS 145 0.900 119.516 -12.026 16.028 -99.200 -91.000 HIS 155 0.900 115.032 -18.274 27.451 -99.200 -91.000 PHE 168 1.000 111.170 -13.209 45.591 -99.200 -91.000 PHE 169 1.000 119.825 -13.852 42.588 -99.200 -91.000 PHE 171 1.000 122.883 -13.965 37.760 -99.200 -91.000 TRP 181 1.040 128.921 -11.819 16.095 -99.200 -91.000 TRP6 181 1.020 129.640 -13.754 17.244 -99.200 -91.000 PHE 187 1.000 122.371 -11.710 19.484 -99.200 -91.000 HIS 193 0.900 107.571 -8.073 38.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9zA1 VAL 336 HA -0.05 0.13 0.47 -0.75 4.13 3.92 3h9zA1 VAL 336 HB -0.13 -0.00 0.08 -0.04 2.12 2.03 3h9zA1 VAL 336 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.58 3h9zA1 VAL 336 HG23 -0.23 -0.04 0.05 -0.04 0.95 0.69 3h9zA1 SER 337 H -0.06 0.51 0.32 -0.55 8.46 8.69 3h9zA1 SER 337 HA -0.16 0.18 0.99 -0.75 4.49 4.75 3h9zA1 SER 337 HB2 -0.23 0.01 0.11 -0.04 3.95 3.80 3h9zA1 SER 337 HB3 -0.07 0.02 -0.08 -0.04 3.93 3.76 3h9zA1 ALA 338 H -0.36 0.22 0.21 -0.55 8.40 7.93 3h9zA1 ALA 338 HA -0.19 0.36 1.19 -0.75 4.34 4.95 3h9zA1 ALA 338 HB3 -0.12 -0.01 -0.09 -0.04 1.41 1.14 3h9zA1 TYR 339 H 0.04 0.73 0.39 -0.55 8.29 8.89 3h9zA1 TYR 339 HA 0.02 0.15 0.91 -0.75 4.56 4.89 3h9zA1 TYR 339 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 3h9zA1 TYR 339 HB3 0.03 0.01 0.00 -0.04 2.98 2.98 3h9zA1 TYR 339 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 3h9zA1 TYR 339 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 3h9zA1 LEU 340 H 0.16 0.28 0.15 -0.55 8.37 8.42 3h9zA1 LEU 340 HA 0.16 0.31 1.02 -0.75 4.35 5.09 3h9zA1 LEU 340 HB2 0.09 -0.05 -0.19 -0.04 1.64 1.45 3h9zA1 LEU 340 HB3 0.13 0.04 -0.01 -0.04 1.64 1.76 3h9zA1 LEU 340 HG 0.23 0.02 -0.39 -0.04 1.64 1.46 3h9zA1 LEU 340 HD13 0.37 0.01 -0.24 -0.04 0.93 1.04 3h9zA1 LEU 340 HD23 0.25 -0.04 -0.41 -0.04 0.89 0.65 3h9zA1 SER 341 H 0.12 0.51 0.26 -0.55 8.46 8.81 3h9zA1 SER 341 HA 0.07 0.12 0.81 -0.75 4.49 4.74 3h9zA1 SER 341 HB2 -0.00 0.09 0.07 -0.04 3.95 4.07 3h9zA1 SER 341 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 3h9zA1 ARG 342 H 0.04 0.10 0.17 -0.55 8.46 8.21 3h9zA1 ARG 342 HA -0.12 0.13 0.66 -0.75 4.34 4.25 3h9zA1 ARG 342 HB2 0.05 -0.05 0.09 -0.04 1.90 1.94 3h9zA1 ARG 342 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 3h9zA1 ARG 342 HG2 0.51 0.03 -0.03 -0.04 1.67 2.14 3h9zA1 ARG 342 HG3 0.19 -0.03 0.04 -0.04 1.67 1.83 3h9zA1 ARG 342 HD2 0.32 -0.03 0.06 -0.04 3.22 3.54 3h9zA1 ARG 342 HD3 0.23 0.11 0.10 -0.04 3.22 3.62 3h9zA1 PRO 343 HA -0.33 0.23 0.48 -0.51 4.44 4.32 3h9zA1 PRO 343 HB2 -0.62 -0.00 -0.16 -0.04 2.28 1.46 3h9zA1 PRO 343 HB3 -0.56 -0.11 0.05 -0.04 2.02 1.36 3h9zA1 PRO 343 HG2 -2.10 0.03 -0.06 -0.04 2.03 -0.14 3h9zA1 PRO 343 HG3 -1.20 0.06 -0.14 -0.04 2.03 0.72 3h9zA1 PRO 343 HD2 -0.86 0.07 0.08 -0.04 3.68 2.92 3h9zA1 PRO 343 HD3 -1.39 0.12 0.14 -0.04 3.65 2.47 3h9zA1 SER 344 H -0.17 0.09 0.18 -0.55 8.46 8.01 3h9zA1 SER 344 HA -0.07 0.23 0.57 -0.75 4.49 4.47 3h9zA1 SER 344 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 3h9zA1 SER 344 HB3 -0.03 0.11 0.15 -0.04 3.93 4.12 3h9zA1 PRO 345 HA -0.15 0.10 0.36 -0.51 4.44 4.24 3h9zA1 PRO 345 HB2 0.12 0.02 -0.09 -0.04 2.28 2.29 3h9zA1 PRO 345 HB3 0.28 0.02 -0.13 -0.04 2.02 2.15 3h9zA1 PRO 345 HG2 0.00 0.08 -0.15 -0.04 2.03 1.92 3h9zA1 PRO 345 HG3 0.02 0.08 -0.09 -0.04 2.03 2.00 3h9zA1 PRO 345 HD2 0.01 0.09 -0.01 -0.04 3.68 3.72 3h9zA1 PRO 345 HD3 -0.03 0.27 0.13 -0.04 3.65 3.98 3h9zA1 PHE 346 H 0.17 0.15 -0.20 -0.55 8.34 7.91 3h9zA1 PHE 346 HA 0.02 0.09 0.34 -0.75 4.62 4.32 3h9zA1 PHE 346 HB2 -0.01 0.04 0.04 -0.04 3.15 3.18 3h9zA1 PHE 346 HB3 -0.03 -0.07 0.04 -0.04 3.06 2.95 3h9zA1 PHE 346 HD2 -0.01 -0.00 -0.05 -0.04 7.28 7.17 3h9zA1 PHE 346 HE2 -0.00 0.04 -0.08 -0.04 7.38 7.29 3h9zA1 PHE 346 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 3h9zA1 ASP 347 H -0.04 0.08 -0.26 -0.55 8.40 7.63 3h9zA1 ASP 347 HA -0.46 0.02 0.24 -0.75 4.63 3.67 3h9zA1 ASP 347 HB2 -0.18 -0.00 0.10 -0.04 2.71 2.58 3h9zA1 ASP 347 HB3 -0.22 0.15 -0.18 -0.04 2.70 2.40 3h9zA1 LEU 348 H -0.29 0.54 -0.31 -0.55 8.37 7.76 3h9zA1 LEU 348 HA -0.35 0.01 0.31 -0.75 4.35 3.57 3h9zA1 LEU 348 HB2 -0.52 -0.03 -0.10 -0.04 1.64 0.95 3h9zA1 LEU 348 HB3 -0.81 0.01 0.05 -0.04 1.64 0.84 3h9zA1 LEU 348 HG -1.03 0.04 -0.22 -0.04 1.64 0.39 3h9zA1 LEU 348 HD13 -0.29 -0.01 -0.01 -0.04 0.93 0.57 3h9zA1 LEU 348 HD23 -0.46 -0.00 -0.10 -0.04 0.89 0.29 3h9zA1 PHE 349 H -0.16 0.79 0.04 -0.55 8.34 8.46 3h9zA1 PHE 349 HA -0.04 0.17 0.54 -0.75 4.62 4.53 3h9zA1 PHE 349 HB2 -0.02 -0.00 -0.02 -0.04 3.15 3.07 3h9zA1 PHE 349 HB3 -0.01 0.04 -0.05 -0.04 3.06 2.99 3h9zA1 PHE 349 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.12 3h9zA1 PHE 349 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.24 3h9zA1 PHE 349 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 3h9zA1 ILE 350 H -0.04 0.37 0.09 -0.55 8.25 8.12 3h9zA1 ILE 350 HA 0.02 0.22 0.85 -0.75 4.18 4.51 3h9zA1 ILE 350 HB -0.18 -0.04 0.12 -0.04 1.89 1.75 3h9zA1 ILE 350 HG12 0.20 -0.06 -0.00 -0.04 1.49 1.59 3h9zA1 ILE 350 HG13 0.24 -0.05 -0.06 -0.04 1.21 1.30 3h9zA1 ILE 350 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.85 3h9zA1 ILE 350 HD13 0.09 0.03 -0.27 -0.04 0.88 0.70 3h9zA1 ARG 351 H -0.48 0.33 0.06 -0.55 8.46 7.82 3h9zA1 ARG 351 HA -0.18 0.09 0.43 -0.75 4.34 3.92 3h9zA1 ARG 351 HB2 -0.42 0.00 0.05 -0.04 1.90 1.49 3h9zA1 ARG 351 HB3 -0.24 0.01 0.02 -0.04 1.80 1.56 3h9zA1 ARG 351 HG2 -0.32 0.03 -0.05 -0.04 1.67 1.29 3h9zA1 ARG 351 HG3 -1.30 -0.04 -0.09 -0.04 1.67 0.19 3h9zA1 ARG 351 HD2 -0.12 -0.02 -0.06 -0.04 3.22 2.97 3h9zA1 ARG 351 HD3 -0.42 -0.05 -0.07 -0.04 3.22 2.63 3h9zA1 LYS 352 H -0.18 0.07 -0.59 -0.55 8.42 7.16 3h9zA1 LYS 352 HA -0.13 0.22 0.27 -0.75 4.32 3.92 3h9zA1 LYS 352 HB2 -0.07 0.12 -0.40 -0.04 1.87 1.48 3h9zA1 LYS 352 HB3 -0.06 -0.14 0.20 -0.04 1.79 1.75 3h9zA1 LYS 352 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 3h9zA1 LYS 352 HG3 -0.04 0.14 -0.36 -0.04 1.46 1.17 3h9zA1 LYS 352 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 3h9zA1 LYS 352 HD3 -0.01 -0.12 0.00 -0.04 1.68 1.51 3h9zA1 LYS 352 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 3h9zA1 LYS 352 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 3h9zA1 SER 353 H -0.20 0.27 -0.41 -0.55 8.46 7.58 3h9zA1 SER 353 HA -0.13 0.14 0.49 -0.75 4.49 4.23 3h9zA1 SER 353 HB2 -0.11 -0.05 0.08 -0.04 3.95 3.83 3h9zA1 SER 353 HB3 -0.11 0.12 -0.08 -0.04 3.93 3.83 3h9zA1 PRO 354 HA -0.28 -0.06 0.37 -0.51 4.44 3.96 3h9zA1 PRO 354 HB2 -0.52 0.03 -0.14 -0.04 2.28 1.62 3h9zA1 PRO 354 HB3 -0.41 -0.04 -0.09 -0.04 2.02 1.44 3h9zA1 PRO 354 HG2 -0.25 0.14 -0.15 -0.04 2.03 1.73 3h9zA1 PRO 354 HG3 -0.23 0.00 -0.14 -0.04 2.03 1.62 3h9zA1 PRO 354 HD2 -0.16 0.18 -0.06 -0.04 3.68 3.60 3h9zA1 PRO 354 HD3 -0.20 0.14 -0.17 -0.04 3.65 3.37 3h9zA1 THR 355 H -0.29 0.12 0.21 -0.55 8.28 7.77 3h9zA1 THR 355 HA -0.32 0.23 0.80 -0.75 4.39 4.35 3h9zA1 THR 355 HB -0.20 0.01 -0.18 -0.04 4.32 3.91 3h9zA1 THR 355 HG23 -0.16 0.02 -0.27 -0.04 1.22 0.77 3h9zA1 ILE 356 H -0.37 0.58 0.25 -0.55 8.25 8.15 3h9zA1 ILE 356 HA -0.19 0.22 0.80 -0.75 4.18 4.25 3h9zA1 ILE 356 HB -0.02 0.17 0.04 -0.04 1.89 2.04 3h9zA1 ILE 356 HG12 -0.55 0.10 0.03 -0.04 1.49 1.03 3h9zA1 ILE 356 HG13 -0.40 -0.05 -0.19 -0.04 1.21 0.52 3h9zA1 ILE 356 HG23 -0.46 -0.03 -0.17 -0.04 0.93 0.23 3h9zA1 ILE 356 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 3h9zA1 THR 357 H 0.05 0.28 0.15 -0.55 8.28 8.20 3h9zA1 THR 357 HA 0.20 0.35 1.16 -0.75 4.39 5.35 3h9zA1 THR 357 HB 0.05 -0.04 0.03 -0.04 4.32 4.31 3h9zA1 THR 357 HG23 0.09 0.01 -0.26 -0.04 1.22 1.01 3h9zA1 CYS 358 H 0.42 0.75 0.36 -0.55 8.50 9.48 3h9zA1 CYS 358 HA 0.12 0.28 1.02 -0.75 4.58 5.24 3h9zA1 CYS 358 HB2 -0.30 -0.01 0.00 -0.04 2.97 2.62 3h9zA1 CYS 358 HB3 -0.09 -0.08 0.13 -0.04 2.97 2.90 3h9zA1 LEU 359 H 0.12 1.00 0.37 -0.55 8.37 9.31 3h9zA1 LEU 359 HA 0.09 0.20 1.01 -0.75 4.35 4.89 3h9zA1 LEU 359 HB2 0.11 -0.03 -0.06 -0.04 1.64 1.62 3h9zA1 LEU 359 HB3 0.25 -0.05 0.15 -0.04 1.64 1.95 3h9zA1 LEU 359 HG 0.20 -0.01 -0.30 -0.04 1.64 1.49 3h9zA1 LEU 359 HD13 0.07 0.03 -0.10 -0.04 0.93 0.88 3h9zA1 LEU 359 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3h9zA1 VAL 360 H 0.05 0.85 0.36 -0.55 8.24 8.95 3h9zA1 VAL 360 HA -0.01 0.26 1.07 -0.75 4.13 4.70 3h9zA1 VAL 360 HB 0.01 -0.03 0.09 -0.04 2.12 2.16 3h9zA1 VAL 360 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 3h9zA1 VAL 360 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.59 3h9zA1 VAL 361 H 0.02 0.76 0.29 -0.55 8.24 8.75 3h9zA1 VAL 361 HA 0.05 0.20 1.02 -0.75 4.13 4.65 3h9zA1 VAL 361 HB 0.09 0.02 0.20 -0.04 2.12 2.39 3h9zA1 VAL 361 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 3h9zA1 VAL 361 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 3h9zA1 ASP 362 H 0.03 0.62 0.18 -0.55 8.40 8.68 3h9zA1 ASP 362 HA -0.02 0.15 0.94 -0.75 4.63 4.96 3h9zA1 ASP 362 HB2 0.07 -0.00 -0.09 -0.04 2.71 2.64 3h9zA1 ASP 362 HB3 0.07 -0.03 0.11 -0.04 2.70 2.81 3h9zA1 LEU 363 H -0.02 0.29 0.13 -0.55 8.37 8.22 3h9zA1 LEU 363 HA 0.01 0.04 0.32 -0.75 4.35 3.97 3h9zA1 LEU 363 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 3h9zA1 LEU 363 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 3h9zA1 LEU 363 HG 0.00 0.05 -0.01 -0.04 1.64 1.65 3h9zA1 LEU 363 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3h9zA1 LEU 363 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 3h9zA1 ALA 364 H -0.01 0.06 -0.30 -0.55 8.40 7.61 3h9zA1 ALA 364 HA 0.01 0.26 0.71 -0.75 4.34 4.56 3h9zA1 ALA 364 HB3 -0.01 0.00 0.05 -0.04 1.41 1.40 3h9zA1 PRO 365 HA 0.09 -0.02 0.45 -0.51 4.44 4.46 3h9zA1 PRO 365 HB2 0.03 -0.00 0.18 -0.04 2.28 2.44 3h9zA1 PRO 365 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 3h9zA1 PRO 365 HG2 0.02 0.26 0.13 -0.04 2.03 2.40 3h9zA1 PRO 365 HG3 0.03 -0.16 0.15 -0.04 2.03 2.01 3h9zA1 PRO 365 HD2 0.02 0.12 0.10 -0.04 3.68 3.88 3h9zA1 PRO 365 HD3 0.02 0.13 -0.37 -0.04 3.65 3.40 3h9zA1 SER 366 H 0.17 0.12 0.27 -0.55 8.46 8.48 3h9zA1 SER 366 HA 0.07 0.08 0.62 -0.75 4.49 4.51 3h9zA1 SER 366 HB2 0.25 0.03 -0.02 -0.04 3.95 4.17 3h9zA1 SER 366 HB3 0.21 -0.04 0.14 -0.04 3.93 4.20 3h9zA1 LYS 367 H 0.08 0.08 0.14 -0.55 8.42 8.16 3h9zA1 LYS 367 HA 0.01 0.08 0.62 -0.75 4.32 4.28 3h9zA1 LYS 367 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 3h9zA1 LYS 367 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 3h9zA1 LYS 367 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 3h9zA1 LYS 367 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.41 3h9zA1 LYS 367 HD2 0.00 0.02 0.13 -0.04 1.69 1.81 3h9zA1 LYS 367 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 3h9zA1 LYS 367 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3h9zA1 LYS 367 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 3h9zA1 GLY 368 H -0.03 0.21 0.20 -0.55 8.43 8.27 3h9zA1 GLY 368 HA2 -0.06 0.00 0.19 -0.51 4.01 3.63 3h9zA1 GLY 368 HA3 -0.12 0.16 0.80 -0.51 4.01 4.34 3h9zA1 THR 369 H -0.10 0.21 0.08 -0.55 8.28 7.93 3h9zA1 THR 369 HA -0.05 0.18 0.97 -0.75 4.39 4.73 3h9zA1 THR 369 HB -0.04 0.01 0.04 -0.04 4.32 4.28 3h9zA1 THR 369 HG23 -0.02 0.05 -0.02 -0.04 1.22 1.19 3h9zA1 VAL 370 H -0.06 0.11 0.04 -0.55 8.24 7.78 3h9zA1 VAL 370 HA -0.06 0.26 0.68 -0.75 4.13 4.24 3h9zA1 VAL 370 HB -0.00 -0.03 -0.01 -0.04 2.12 2.03 3h9zA1 VAL 370 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 3h9zA1 VAL 370 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 3h9zA1 GLN 371 H -0.03 0.61 0.32 -0.55 8.47 8.82 3h9zA1 GLN 371 HA -0.03 0.13 0.84 -0.75 4.36 4.55 3h9zA1 GLN 371 HB2 -0.04 -0.06 0.22 -0.04 2.15 2.24 3h9zA1 GLN 371 HB3 -0.03 0.00 -0.06 -0.04 2.02 1.89 3h9zA1 GLN 371 HG2 -0.03 0.12 -0.20 -0.04 2.40 2.24 3h9zA1 GLN 371 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.29 3h9zA1 GLN 371 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3h9zA1 GLN 371 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 3h9zA1 LEU 372 H -0.04 0.21 0.08 -0.55 8.37 8.07 3h9zA1 LEU 372 HA -0.18 0.37 0.94 -0.75 4.35 4.72 3h9zA1 LEU 372 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.54 3h9zA1 LEU 372 HB3 -0.37 -0.01 -0.12 -0.04 1.64 1.10 3h9zA1 LEU 372 HG -0.04 -0.00 -0.22 -0.04 1.64 1.33 3h9zA1 LEU 372 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.60 3h9zA1 LEU 372 HD23 -0.10 0.01 -0.38 -0.04 0.89 0.38 3h9zA1 THR 373 H -0.23 0.55 0.23 -0.55 8.28 8.28 3h9zA1 THR 373 HA -0.03 0.14 0.89 -0.75 4.39 4.63 3h9zA1 THR 373 HB -0.06 0.02 0.07 -0.04 4.32 4.30 3h9zA1 THR 373 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 3h9zA1 TRP 374 H 0.24 0.16 0.18 -0.55 7.97 8.01 3h9zA1 TRP 374 HA 0.05 0.36 0.83 -0.75 4.62 5.10 3h9zA1 TRP 374 HB2 0.05 -0.01 0.07 -0.04 3.23 3.30 3h9zA1 TRP 374 HB3 0.08 0.03 0.00 -0.04 3.23 3.31 3h9zA1 TRP 374 HD1 0.04 0.02 -0.06 -0.04 7.22 7.17 3h9zA1 TRP 374 HE1 0.02 -0.04 -0.26 -0.04 10.20 9.88 3h9zA1 TRP 374 HE3 0.12 0.11 -0.13 -0.04 7.59 7.65 3h9zA1 TRP 374 HZ2 0.01 0.14 -0.21 -0.04 7.44 7.33 3h9zA1 TRP 374 HZ3 0.09 -0.01 -0.33 -0.04 7.13 6.84 3h9zA1 TRP 374 HH2 0.02 -0.06 -0.39 -0.04 7.19 6.73 3h9zA1 SER 375 H 0.34 0.48 0.40 -0.55 8.46 9.13 3h9zA1 SER 375 HA 0.14 0.14 0.47 -0.75 4.49 4.49 3h9zA1 SER 375 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 3h9zA1 SER 375 HB3 0.08 0.11 -0.12 -0.04 3.93 3.96 3h9zA1 ARG 376 H 0.03 0.27 0.16 -0.55 8.46 8.37 3h9zA1 ARG 376 HA -0.11 0.30 1.10 -0.75 4.34 4.88 3h9zA1 ARG 376 HB2 -0.06 0.06 0.08 -0.04 1.90 1.95 3h9zA1 ARG 376 HB3 -0.18 -0.16 0.06 -0.04 1.80 1.48 3h9zA1 ARG 376 HG2 -0.32 0.05 -0.09 -0.04 1.67 1.27 3h9zA1 ARG 376 HG3 -0.02 0.15 -0.23 -0.04 1.67 1.53 3h9zA1 ARG 376 HD2 -0.22 -0.12 -0.04 -0.04 3.22 2.80 3h9zA1 ARG 376 HD3 -0.43 -0.03 -0.09 -0.04 3.22 2.63 3h9zA1 ALA 377 H -0.11 0.60 0.32 -0.55 8.40 8.66 3h9zA1 ALA 377 HA -0.02 0.09 0.29 -0.75 4.34 3.94 3h9zA1 ALA 377 HB3 -0.05 -0.00 0.12 -0.04 1.41 1.44 3h9zA1 SER 378 H -0.09 0.01 -0.16 -0.55 8.46 7.67 3h9zA1 SER 378 HA -0.04 0.13 0.51 -0.75 4.49 4.34 3h9zA1 SER 378 HB2 -0.04 0.05 0.07 -0.04 3.95 3.98 3h9zA1 SER 378 HB3 -0.07 0.02 0.09 -0.04 3.93 3.94 3h9zA1 GLY 379 H -0.03 0.45 -0.44 -0.55 8.43 7.86 3h9zA1 GLY 379 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 3h9zA1 GLY 379 HA3 -0.01 0.12 0.65 -0.51 4.01 4.26 3h9zA1 LYS 380 H -0.03 -0.09 -0.31 -0.55 8.42 7.43 3h9zA1 LYS 380 HA -0.01 0.16 0.60 -0.75 4.32 4.32 3h9zA1 LYS 380 HB2 -0.03 -0.09 -0.01 -0.04 1.87 1.70 3h9zA1 LYS 380 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 3h9zA1 LYS 380 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.41 3h9zA1 LYS 380 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.23 3h9zA1 LYS 380 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 3h9zA1 LYS 380 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3h9zA1 LYS 380 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3h9zA1 LYS 380 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 3h9zA1 PRO 381 HA 0.00 0.04 0.31 -0.51 4.44 4.29 3h9zA1 PRO 381 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.16 3h9zA1 PRO 381 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 3h9zA1 PRO 381 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 3h9zA1 PRO 381 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 3h9zA1 PRO 381 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 3h9zA1 PRO 381 HD3 -0.01 0.15 0.23 -0.04 3.65 3.98 3h9zA1 VAL 382 H 0.01 0.16 0.18 -0.55 8.24 8.04 3h9zA1 VAL 382 HA 0.03 0.12 0.82 -0.75 4.13 4.35 3h9zA1 VAL 382 HB 0.02 0.05 0.00 -0.04 2.12 2.15 3h9zA1 VAL 382 HG13 0.14 0.01 -0.24 -0.04 0.97 0.83 3h9zA1 VAL 382 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 3h9zA1 GLN 383 H -0.08 0.16 0.09 -0.55 8.47 8.09 3h9zA1 GLN 383 HA -0.17 0.06 0.49 -0.75 4.36 3.99 3h9zA1 GLN 383 HB2 -0.12 0.16 0.07 -0.04 2.15 2.22 3h9zA1 GLN 383 HB3 -0.09 -0.04 0.14 -0.04 2.02 2.00 3h9zA1 GLN 383 HG2 -0.07 -0.02 -0.07 -0.04 2.40 2.20 3h9zA1 GLN 383 HG3 -0.06 -0.04 -0.04 -0.04 2.39 2.22 3h9zA1 GLN 383 HE21 -0.05 0.02 -0.21 -0.04 6.97 6.68 3h9zA1 GLN 383 HE22 -0.03 -0.07 -0.15 -0.04 7.69 7.40 3h9zA1 HIS 384 H -0.15 0.05 0.16 -0.55 8.41 7.93 3h9zA1 HIS 384 HA 0.01 0.06 0.63 -0.75 4.63 4.57 3h9zA1 HIS 384 HB2 -0.02 -0.04 0.15 -0.04 3.26 3.32 3h9zA1 HIS 384 HB3 0.00 0.07 0.06 -0.04 3.20 3.30 3h9zA1 HIS 384 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 3h9zA1 HIS 384 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74 3h9zA1 SER 385 H 0.14 0.09 0.21 -0.55 8.46 8.35 3h9zA1 SER 385 HA -0.04 0.28 1.05 -0.75 4.49 5.03 3h9zA1 SER 385 HB2 0.18 0.00 -0.12 -0.04 3.95 3.97 3h9zA1 SER 385 HB3 -0.09 -0.00 -0.07 -0.04 3.93 3.73 3h9zA1 THR 386 H 0.03 0.62 0.35 -0.55 8.28 8.73 3h9zA1 THR 386 HA 0.04 0.15 1.02 -0.75 4.39 4.85 3h9zA1 THR 386 HB 0.02 -0.07 0.20 -0.04 4.32 4.43 3h9zA1 THR 386 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 3h9zA1 ARG 387 H 0.06 0.17 0.20 -0.55 8.46 8.33 3h9zA1 ARG 387 HA 0.09 0.30 1.06 -0.75 4.34 5.04 3h9zA1 ARG 387 HB2 0.07 -0.01 0.09 -0.04 1.90 2.02 3h9zA1 ARG 387 HB3 0.04 -0.03 0.11 -0.04 1.80 1.88 3h9zA1 ARG 387 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.61 3h9zA1 ARG 387 HG3 0.05 0.03 0.06 -0.04 1.67 1.77 3h9zA1 ARG 387 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 3h9zA1 ARG 387 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 3h9zA1 LYS 388 H 0.05 0.47 0.34 -0.55 8.42 8.72 3h9zA1 LYS 388 HA 0.02 0.08 0.83 -0.75 4.32 4.50 3h9zA1 LYS 388 HB2 0.03 0.05 -0.37 -0.04 1.87 1.54 3h9zA1 LYS 388 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 3h9zA1 LYS 388 HG2 0.02 0.02 -0.18 -0.04 1.46 1.27 3h9zA1 LYS 388 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 3h9zA1 LYS 388 HD2 0.02 0.00 -0.10 -0.04 1.69 1.57 3h9zA1 LYS 388 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.52 3h9zA1 LYS 388 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 3h9zA1 LYS 388 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 3h9zA1 GLU 389 H 0.02 0.23 0.24 -0.55 8.60 8.54 3h9zA1 GLU 389 HA 0.02 0.43 1.22 -0.75 4.29 5.21 3h9zA1 GLU 389 HB2 0.01 -0.03 0.07 -0.04 2.09 2.11 3h9zA1 GLU 389 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 3h9zA1 GLU 389 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 3h9zA1 GLU 389 HG3 0.02 -0.10 -0.25 -0.04 2.34 1.97 3h9zA1 GLU 390 H 0.02 0.47 0.26 -0.55 8.60 8.81 3h9zA1 GLU 390 HA 0.01 0.07 0.67 -0.75 4.29 4.29 3h9zA1 GLU 390 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 3h9zA1 GLU 390 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 3h9zA1 GLU 390 HG2 0.02 -0.03 -0.23 -0.04 2.34 2.05 3h9zA1 GLU 390 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 3h9zA1 LYS 391 H 0.01 0.12 0.12 -0.55 8.42 8.12 3h9zA1 LYS 391 HA 0.02 0.13 0.78 -0.75 4.32 4.49 3h9zA1 LYS 391 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 3h9zA1 LYS 391 HB3 0.01 0.11 -0.03 -0.04 1.79 1.83 3h9zA1 LYS 391 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 3h9zA1 LYS 391 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 3h9zA1 LYS 391 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 3h9zA1 LYS 391 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3h9zA1 LYS 391 HE2 0.02 0.10 -0.07 -0.04 2.99 2.99 3h9zA1 LYS 391 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3h9zA1 GLN 392 H 0.02 0.88 0.29 -0.55 8.47 9.12 3h9zA1 GLN 392 HA 0.01 0.12 0.48 -0.75 4.36 4.22 3h9zA1 GLN 392 HB2 0.01 -0.08 0.06 -0.04 2.15 2.11 3h9zA1 GLN 392 HB3 0.01 -0.16 0.13 -0.04 2.02 1.96 3h9zA1 GLN 392 HG2 0.02 0.19 -0.03 -0.04 2.40 2.54 3h9zA1 GLN 392 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.26 3h9zA1 GLN 392 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 3h9zA1 GLN 392 HE22 0.02 0.03 -0.06 -0.04 7.69 7.65 3h9zA1 ARG 393 H 0.01 0.15 0.14 -0.55 8.46 8.20 3h9zA1 ARG 393 HA 0.01 0.14 0.40 -0.75 4.34 4.13 3h9zA1 ARG 393 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 3h9zA1 ARG 393 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 3h9zA1 ARG 393 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 3h9zA1 ARG 393 HG3 0.00 0.02 0.09 -0.04 1.67 1.75 3h9zA1 ARG 393 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 3h9zA1 ARG 393 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 3h9zA1 ASN 394 H 0.01 0.03 -0.22 -0.55 8.53 7.80 3h9zA1 ASN 394 HA 0.01 0.24 0.75 -0.75 4.76 5.00 3h9zA1 ASN 394 HB2 0.01 0.06 0.18 -0.04 2.88 3.09 3h9zA1 ASN 394 HB3 0.01 -0.01 0.04 -0.04 2.79 2.78 3h9zA1 ASN 394 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 3h9zA1 ASN 394 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 3h9zA1 GLY 395 H 0.01 0.35 -0.53 -0.55 8.43 7.72 3h9zA1 GLY 395 HA2 0.01 0.03 0.25 -0.51 4.01 3.80 3h9zA1 GLY 395 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 3h9zA1 THR 396 H 0.01 -0.09 -0.46 -0.55 8.28 7.20 3h9zA1 THR 396 HA 0.02 0.23 0.49 -0.75 4.39 4.37 3h9zA1 THR 396 HB 0.02 -0.15 -0.03 -0.04 4.32 4.12 3h9zA1 THR 396 HG23 0.03 0.04 -0.31 -0.04 1.22 0.94 3h9zA1 LEU 397 H 0.03 0.50 0.31 -0.55 8.37 8.66 3h9zA1 LEU 397 HA 0.03 0.11 0.90 -0.75 4.35 4.63 3h9zA1 LEU 397 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 3h9zA1 LEU 397 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 3h9zA1 LEU 397 HG 0.03 -0.01 -0.24 -0.04 1.64 1.39 3h9zA1 LEU 397 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3h9zA1 LEU 397 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 3h9zA1 THR 398 H 0.03 0.32 0.16 -0.55 8.28 8.23 3h9zA1 THR 398 HA 0.04 0.22 1.01 -0.75 4.39 4.90 3h9zA1 THR 398 HB 0.03 0.07 0.17 -0.04 4.32 4.55 3h9zA1 THR 398 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 3h9zA1 VAL 399 H 0.04 0.75 0.34 -0.55 8.24 8.82 3h9zA1 VAL 399 HA 0.03 0.32 1.18 -0.75 4.13 4.90 3h9zA1 VAL 399 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 3h9zA1 VAL 399 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 3h9zA1 VAL 399 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.78 3h9zA1 THR 400 H 0.05 0.62 0.40 -0.55 8.28 8.80 3h9zA1 THR 400 HA 0.07 0.37 1.18 -0.75 4.39 5.25 3h9zA1 THR 400 HB 0.08 0.00 -0.00 -0.04 4.32 4.36 3h9zA1 THR 400 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.04 3h9zA1 SER 401 H 0.16 0.55 0.36 -0.55 8.46 8.98 3h9zA1 SER 401 HA 0.17 0.37 0.89 -0.75 4.49 5.16 3h9zA1 SER 401 HB2 0.14 -0.00 -0.05 -0.04 3.95 3.99 3h9zA1 SER 401 HB3 0.27 -0.08 0.05 -0.04 3.93 4.13 3h9zA1 THR 402 H 0.14 0.58 0.29 -0.55 8.28 8.73 3h9zA1 THR 402 HA 0.06 0.31 1.09 -0.75 4.39 5.10 3h9zA1 THR 402 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 3h9zA1 THR 402 HG23 -0.08 -0.00 -0.23 -0.04 1.22 0.87 3h9zA1 LEU 403 H -0.38 0.65 0.29 -0.55 8.37 8.38 3h9zA1 LEU 403 HA -0.40 0.22 0.87 -0.75 4.35 4.28 3h9zA1 LEU 403 HB2 -2.11 -0.04 -0.12 -0.04 1.64 -0.68 3h9zA1 LEU 403 HB3 -1.31 -0.06 0.09 -0.04 1.64 0.32 3h9zA1 LEU 403 HG -0.51 0.25 -0.40 -0.04 1.64 0.94 3h9zA1 LEU 403 HD13 -0.43 -0.04 -0.13 -0.04 0.93 0.30 3h9zA1 LEU 403 HD23 -0.62 -0.04 -0.10 -0.04 0.89 0.09 3h9zA1 PRO 404 HA -0.23 0.17 0.68 -0.51 4.44 4.55 3h9zA1 PRO 404 HB2 -0.13 -0.05 -0.03 -0.04 2.28 2.03 3h9zA1 PRO 404 HB3 -0.13 0.07 0.05 -0.04 2.02 1.97 3h9zA1 PRO 404 HG2 -0.08 0.05 0.09 -0.04 2.03 2.04 3h9zA1 PRO 404 HG3 -0.11 0.00 0.03 -0.04 2.03 1.92 3h9zA1 PRO 404 HD2 -0.19 0.13 0.12 -0.04 3.68 3.70 3h9zA1 PRO 404 HD3 -0.16 0.18 0.28 -0.04 3.65 3.91 3h9zA1 VAL 405 H -0.24 0.66 0.26 -0.55 8.24 8.36 3h9zA1 VAL 405 HA -0.13 0.09 0.81 -0.75 4.13 4.15 3h9zA1 VAL 405 HB -0.29 -0.07 0.01 -0.04 2.12 1.73 3h9zA1 VAL 405 HG13 -0.78 0.03 -0.28 -0.04 0.97 -0.10 3h9zA1 VAL 405 HG23 -0.41 0.03 -0.28 -0.04 0.95 0.25 3h9zA1 GLY 406 H 0.07 0.08 0.10 -0.55 8.43 8.14 3h9zA1 GLY 406 HA2 -0.02 0.16 0.51 -0.51 4.01 4.16 3h9zA1 GLY 406 HA3 0.04 -0.05 0.32 -0.51 4.01 3.81 3h9zA1 THR 407 H -0.00 0.17 0.19 -0.55 8.28 8.09 3h9zA1 THR 407 HA -0.00 0.16 0.48 -0.75 4.39 4.27 3h9zA1 THR 407 HB -0.00 -0.09 0.19 -0.04 4.32 4.37 3h9zA1 THR 407 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 3h9zA1 ARG 408 H 0.04 0.09 0.07 -0.55 8.46 8.10 3h9zA1 ARG 408 HA 0.06 0.14 0.41 -0.75 4.34 4.19 3h9zA1 ARG 408 HB2 0.03 0.05 0.12 -0.04 1.90 2.05 3h9zA1 ARG 408 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 3h9zA1 ARG 408 HG2 0.03 0.01 -0.10 -0.04 1.67 1.57 3h9zA1 ARG 408 HG3 0.03 0.05 0.01 -0.04 1.67 1.71 3h9zA1 ARG 408 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 3h9zA1 ARG 408 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3h9zA1 ASP 409 H 0.08 0.02 -0.26 -0.55 8.40 7.68 3h9zA1 ASP 409 HA 0.05 0.08 0.22 -0.75 4.63 4.23 3h9zA1 ASP 409 HB2 0.22 0.01 -0.01 -0.04 2.71 2.88 3h9zA1 ASP 409 HB3 0.16 0.03 -0.06 -0.04 2.70 2.78 3h9zA1 TRP 410 H 0.31 0.36 -0.39 -0.55 7.97 7.70 3h9zA1 TRP 410 HA 0.15 0.02 0.49 -0.75 4.62 4.52 3h9zA1 TRP 410 HB2 -0.05 0.01 0.03 -0.04 3.23 3.19 3h9zA1 TRP 410 HB3 -0.06 0.11 0.11 -0.04 3.23 3.34 3h9zA1 TRP 410 HD1 -0.08 0.04 -0.24 -0.04 7.22 6.90 3h9zA1 TRP 410 HE1 -0.04 -0.01 -0.07 -0.04 10.20 10.04 3h9zA1 TRP 410 HE3 -0.03 -0.02 -0.08 -0.04 7.59 7.42 3h9zA1 TRP 410 HZ2 -0.00 0.00 -0.18 -0.04 7.44 7.22 3h9zA1 TRP 410 HZ3 0.09 0.02 -0.16 -0.04 7.13 7.03 3h9zA1 TRP 410 HH2 0.04 -0.02 -0.28 -0.04 7.19 6.89 3h9zA1 ILE 411 H 0.21 0.62 -0.01 -0.55 8.25 8.52 3h9zA1 ILE 411 HA 0.07 0.00 0.45 -0.75 4.18 3.95 3h9zA1 ILE 411 HB 0.09 0.02 0.16 -0.04 1.89 2.12 3h9zA1 ILE 411 HG12 0.18 0.10 0.10 -0.04 1.49 1.83 3h9zA1 ILE 411 HG13 0.13 -0.05 -0.03 -0.04 1.21 1.22 3h9zA1 ILE 411 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.88 3h9zA1 ILE 411 HD13 0.22 -0.01 -0.01 -0.04 0.88 1.04 3h9zA1 GLU 412 H 0.01 0.56 -0.30 -0.55 8.60 8.32 3h9zA1 GLU 412 HA -0.03 0.13 0.66 -0.75 4.29 4.30 3h9zA1 GLU 412 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.07 3h9zA1 GLU 412 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.00 3h9zA1 GLU 412 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 3h9zA1 GLU 412 HG3 0.02 0.00 -0.07 -0.04 2.34 2.25 3h9zA1 GLY 413 H -0.19 0.37 -0.31 -0.55 8.43 7.75 3h9zA1 GLY 413 HA2 -0.30 -0.01 0.26 -0.51 4.01 3.46 3h9zA1 GLY 413 HA3 -0.14 0.06 0.24 -0.51 4.01 3.67 3h9zA1 GLU 414 H -0.14 0.38 0.16 -0.55 8.60 8.46 3h9zA1 GLU 414 HA -0.15 0.04 0.56 -0.75 4.29 3.98 3h9zA1 GLU 414 HB2 -0.09 0.01 0.02 -0.04 2.09 1.99 3h9zA1 GLU 414 HB3 0.03 0.01 -0.15 -0.04 1.99 1.84 3h9zA1 GLU 414 HG2 -0.41 -0.04 -0.11 -0.04 2.34 1.74 3h9zA1 GLU 414 HG3 -0.89 0.05 -0.35 -0.04 2.34 1.10 3h9zA1 THR 415 H -0.20 0.03 0.24 -0.55 8.28 7.80 3h9zA1 THR 415 HA -0.02 0.36 1.03 -0.75 4.39 5.00 3h9zA1 THR 415 HB -0.06 -0.16 0.16 -0.04 4.32 4.22 3h9zA1 THR 415 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 3h9zA1 TYR 416 H 0.37 0.60 0.35 -0.55 8.29 9.06 3h9zA1 TYR 416 HA 0.16 0.20 1.01 -0.75 4.56 5.18 3h9zA1 TYR 416 HB2 0.31 0.00 0.07 -0.04 3.06 3.39 3h9zA1 TYR 416 HB3 0.27 0.04 0.01 -0.04 2.98 3.25 3h9zA1 TYR 416 HD2 0.21 0.10 -0.09 -0.04 7.15 7.32 3h9zA1 TYR 416 HE2 0.18 0.02 -0.13 -0.04 6.85 6.88 3h9zA1 GLN 417 H 0.33 0.56 0.35 -0.55 8.47 9.17 3h9zA1 GLN 417 HA 0.16 0.26 1.10 -0.75 4.36 5.12 3h9zA1 GLN 417 HB2 0.10 -0.06 -0.05 -0.04 2.15 2.10 3h9zA1 GLN 417 HB3 0.05 0.05 -0.08 -0.04 2.02 2.00 3h9zA1 GLN 417 HG2 0.06 0.03 -0.26 -0.04 2.40 2.18 3h9zA1 GLN 417 HG3 0.09 -0.12 -0.54 -0.04 2.39 1.78 3h9zA1 GLN 417 HE21 0.00 0.04 -0.12 -0.04 6.97 6.85 3h9zA1 GLN 417 HE22 0.01 0.00 -0.15 -0.04 7.69 7.52 3h9zA1 CYS 418 H -0.02 0.82 0.39 -0.55 8.50 9.15 3h9zA1 CYS 418 HA -0.55 0.21 0.91 -0.75 4.58 4.40 3h9zA1 CYS 418 HB2 -0.88 -0.01 -0.16 -0.04 2.97 1.88 3h9zA1 CYS 418 HB3 -0.23 -0.01 0.05 -0.04 2.97 2.73 3h9zA1 ARG 419 H -0.27 0.66 0.28 -0.55 8.46 8.58 3h9zA1 ARG 419 HA -0.10 0.27 1.09 -0.75 4.34 4.85 3h9zA1 ARG 419 HB2 -0.06 -0.03 -0.07 -0.04 1.90 1.70 3h9zA1 ARG 419 HB3 -0.08 -0.04 0.12 -0.04 1.80 1.76 3h9zA1 ARG 419 HG2 -0.05 -0.01 -0.32 -0.04 1.67 1.24 3h9zA1 ARG 419 HG3 -0.05 0.08 -0.09 -0.04 1.67 1.57 3h9zA1 ARG 419 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 3h9zA1 ARG 419 HD3 -0.03 -0.03 -0.11 -0.04 3.22 3.01 3h9zA1 VAL 420 H -0.08 0.80 0.26 -0.55 8.24 8.67 3h9zA1 VAL 420 HA -0.09 0.38 1.02 -0.75 4.13 4.69 3h9zA1 VAL 420 HB -0.06 -0.06 0.11 -0.04 2.12 2.07 3h9zA1 VAL 420 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 3h9zA1 VAL 420 HG23 -0.11 0.00 -0.23 -0.04 0.95 0.57 3h9zA1 THR 421 H -0.04 0.65 0.31 -0.55 8.28 8.65 3h9zA1 THR 421 HA 0.00 0.14 0.95 -0.75 4.39 4.73 3h9zA1 THR 421 HB -0.03 -0.06 0.21 -0.04 4.32 4.40 3h9zA1 THR 421 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 3h9zA1 HIS 422 H 0.09 0.19 0.05 -0.55 8.41 8.20 3h9zA1 HIS 422 HA -0.02 0.12 0.68 -0.75 4.63 4.65 3h9zA1 HIS 422 HB2 -0.01 0.00 -0.06 -0.04 3.26 3.16 3h9zA1 HIS 422 HB3 0.00 0.02 -0.21 -0.04 3.20 2.96 3h9zA1 HIS 422 HD2 0.00 -0.03 -0.08 -0.04 6.97 6.81 3h9zA1 HIS 422 HE1 0.13 0.02 0.01 -0.04 7.75 7.87 3h9zA1 PRO 423 HA -0.16 0.09 0.45 -0.51 4.44 4.31 3h9zA1 PRO 423 HB2 -0.34 0.01 0.08 -0.04 2.28 1.99 3h9zA1 PRO 423 HB3 -0.27 0.01 0.11 -0.04 2.02 1.83 3h9zA1 PRO 423 HG2 -0.35 0.18 -0.11 -0.04 2.03 1.72 3h9zA1 PRO 423 HG3 -0.24 -0.17 -0.01 -0.04 2.03 1.58 3h9zA1 PRO 423 HD2 -1.90 0.08 0.05 -0.04 3.68 1.87 3h9zA1 PRO 423 HD3 -0.43 0.16 -0.09 -0.04 3.65 3.25 3h9zA1 HIS 424 H 0.24 0.12 -0.17 -0.55 8.41 8.06 3h9zA1 HIS 424 HA 0.06 0.20 0.66 -0.75 4.63 4.80 3h9zA1 HIS 424 HB2 0.21 -0.02 0.13 -0.04 3.26 3.55 3h9zA1 HIS 424 HB3 0.07 0.02 0.13 -0.04 3.20 3.38 3h9zA1 HIS 424 HD2 0.08 -0.00 0.03 -0.04 6.97 7.03 3h9zA1 HIS 424 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 3h9zA1 LEU 425 H 0.09 0.46 -0.63 -0.55 8.37 7.75 3h9zA1 LEU 425 HA 0.06 0.13 0.75 -0.75 4.35 4.54 3h9zA1 LEU 425 HB2 0.04 0.21 -0.05 -0.04 1.64 1.79 3h9zA1 LEU 425 HB3 0.12 -0.27 0.04 -0.04 1.64 1.49 3h9zA1 LEU 425 HG 0.03 0.22 0.04 -0.04 1.64 1.89 3h9zA1 LEU 425 HD13 0.01 -0.04 -0.40 -0.04 0.93 0.46 3h9zA1 LEU 425 HD23 0.01 -0.06 -0.00 -0.04 0.89 0.80 3h9zA1 PRO 426 HA 0.02 0.11 0.71 -0.51 4.44 4.77 3h9zA1 PRO 426 HB2 -0.00 -0.03 0.11 -0.04 2.28 2.32 3h9zA1 PRO 426 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 3h9zA1 PRO 426 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 3h9zA1 PRO 426 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 3h9zA1 PRO 426 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 3h9zA1 PRO 426 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 3h9zA1 ARG 427 H -0.00 0.12 0.09 -0.55 8.46 8.12 3h9zA1 ARG 427 HA -0.00 0.18 0.83 -0.75 4.34 4.59 3h9zA1 ARG 427 HB2 -0.01 0.00 -0.10 -0.04 1.90 1.76 3h9zA1 ARG 427 HB3 -0.01 0.04 0.06 -0.04 1.80 1.85 3h9zA1 ARG 427 HG2 -0.01 -0.11 -0.11 -0.04 1.67 1.40 3h9zA1 ARG 427 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.61 3h9zA1 ARG 427 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3h9zA1 ARG 427 HD3 -0.00 0.06 -0.11 -0.04 3.22 3.12 3h9zA1 ALA 428 H -0.01 0.12 0.10 -0.55 8.40 8.07 3h9zA1 ALA 428 HA -0.01 0.17 0.83 -0.75 4.34 4.57 3h9zA1 ALA 428 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 3h9zA1 LEU 429 H -0.03 0.31 0.26 -0.55 8.37 8.37 3h9zA1 LEU 429 HA -0.04 0.08 0.64 -0.75 4.35 4.29 3h9zA1 LEU 429 HB2 -0.05 -0.05 0.11 -0.04 1.64 1.61 3h9zA1 LEU 429 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.53 3h9zA1 LEU 429 HG -0.04 0.04 0.02 -0.04 1.64 1.62 3h9zA1 LEU 429 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 3h9zA1 LEU 429 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 3h9zA1 MET 430 H -0.04 0.21 0.23 -0.55 8.47 8.33 3h9zA1 MET 430 HA -0.05 0.32 1.06 -0.75 4.52 5.09 3h9zA1 MET 430 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 3h9zA1 MET 430 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.95 3h9zA1 MET 430 HG2 -0.03 0.04 -0.14 -0.04 2.63 2.46 3h9zA1 MET 430 HG3 -0.03 0.04 -0.51 -0.04 2.56 2.02 3h9zA1 MET 430 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 3h9zA1 ARG 431 H -0.04 0.60 0.35 -0.55 8.46 8.82 3h9zA1 ARG 431 HA 0.01 0.15 0.79 -0.75 4.34 4.53 3h9zA1 ARG 431 HB2 -0.02 -0.05 -0.05 -0.04 1.90 1.74 3h9zA1 ARG 431 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 3h9zA1 ARG 431 HG2 -0.06 -0.06 -0.52 -0.04 1.67 0.98 3h9zA1 ARG 431 HG3 -0.05 -0.07 -0.34 -0.04 1.67 1.16 3h9zA1 ARG 431 HD2 -0.04 0.05 -0.07 -0.04 3.22 3.12 3h9zA1 ARG 431 HD3 -0.02 0.08 0.14 -0.04 3.22 3.38 3h9zA1 SER 432 H 0.06 0.26 0.22 -0.55 8.46 8.46 3h9zA1 SER 432 HA 0.15 0.30 1.04 -0.75 4.49 5.22 3h9zA1 SER 432 HB2 0.09 0.03 0.01 -0.04 3.95 4.03 3h9zA1 SER 432 HB3 0.06 -0.04 -0.15 -0.04 3.93 3.76 3h9zA1 THR 433 H 0.23 0.55 0.36 -0.55 8.28 8.87 3h9zA1 THR 433 HA 0.16 0.16 0.76 -0.75 4.39 4.72 3h9zA1 THR 433 HB 0.24 0.06 -0.30 -0.04 4.32 4.28 3h9zA1 THR 433 HG23 0.45 0.02 -0.16 -0.04 1.22 1.48 3h9zA1 THR 434 H 0.14 0.36 0.20 -0.55 8.28 8.43 3h9zA1 THR 434 HA -0.45 0.22 0.77 -0.75 4.39 4.18 3h9zA1 THR 434 HB -0.06 -0.07 -0.33 -0.04 4.32 3.82 3h9zA1 THR 434 HG23 -0.05 0.05 -0.19 -0.04 1.22 0.99 3h9zA1 LYS 435 H -0.86 0.21 0.12 -0.55 8.42 7.33 3h9zA1 LYS 435 HA -0.04 -0.02 0.52 -0.75 4.32 4.03 3h9zA1 LYS 435 HB2 -0.85 0.11 0.14 -0.04 1.87 1.24 3h9zA1 LYS 435 HB3 -0.32 -0.01 0.09 -0.04 1.79 1.51 3h9zA1 LYS 435 HG2 -0.02 0.08 -0.27 -0.04 1.46 1.21 3h9zA1 LYS 435 HG3 0.08 -0.07 0.03 -0.04 1.46 1.46 3h9zA1 LYS 435 HD2 -0.08 -0.01 0.06 -0.04 1.69 1.61 3h9zA1 LYS 435 HD3 -0.12 0.03 0.01 -0.04 1.68 1.56 3h9zA1 LYS 435 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 3h9zA1 LYS 435 HE3 0.12 -0.07 0.01 -0.04 2.99 3.01 3h9zA1 THR 436 H 0.11 0.09 0.23 -0.55 8.28 8.16 3h9zA1 THR 436 HA 0.03 0.11 0.72 -0.75 4.39 4.49 3h9zA1 THR 436 HB 0.07 -0.01 0.09 -0.04 4.32 4.43 3h9zA1 THR 436 HG23 0.10 0.01 0.12 -0.04 1.22 1.41 3h9zA1 SER 437 H 0.02 0.16 0.03 -0.55 8.46 8.13 3h9zA1 SER 437 HA 0.04 0.26 0.93 -0.75 4.49 4.96 3h9zA1 SER 437 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 3h9zA1 SER 437 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 3h9zA1 GLY 438 H 0.07 0.05 -0.20 -0.55 8.43 7.80 3h9zA1 GLY 438 HA2 0.04 0.14 0.77 -0.51 4.01 4.45 3h9zA1 GLY 438 HA3 0.06 0.01 0.36 -0.51 4.01 3.94 3h9zA1 PRO 439 HA 0.05 0.09 0.56 -0.51 4.44 4.63 3h9zA1 PRO 439 HB2 0.04 0.09 -0.05 -0.04 2.28 2.31 3h9zA1 PRO 439 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 3h9zA1 PRO 439 HG2 0.05 0.03 -0.02 -0.04 2.03 2.04 3h9zA1 PRO 439 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 3h9zA1 PRO 439 HD2 0.06 0.05 0.18 -0.04 3.68 3.93 3h9zA1 PRO 439 HD3 0.04 0.12 0.16 -0.04 3.65 3.93 3h9zA1 ARG 440 H 0.06 0.11 0.16 -0.55 8.46 8.23 3h9zA1 ARG 440 HA 0.14 0.35 0.74 -0.75 4.34 4.82 3h9zA1 ARG 440 HB2 0.06 -0.06 0.09 -0.04 1.90 1.95 3h9zA1 ARG 440 HB3 0.10 -0.02 -0.01 -0.04 1.80 1.83 3h9zA1 ARG 440 HG2 0.11 0.07 -0.06 -0.04 1.67 1.75 3h9zA1 ARG 440 HG3 0.07 0.03 -0.09 -0.04 1.67 1.64 3h9zA1 ARG 440 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.16 3h9zA1 ARG 440 HD3 0.07 -0.04 -0.12 -0.04 3.22 3.09 3h9zA1 ALA 441 H 0.15 0.57 0.28 -0.55 8.40 8.86 3h9zA1 ALA 441 HA 0.04 0.02 0.49 -0.75 4.34 4.13 3h9zA1 ALA 441 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 3h9zA1 ALA 442 H 0.00 0.07 0.14 -0.55 8.40 8.08 3h9zA1 ALA 442 HA -0.08 -0.03 0.21 -0.75 4.34 3.69 3h9zA1 ALA 442 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3h9zA1 PRO 443 HA 0.08 0.29 0.59 -0.51 4.44 4.90 3h9zA1 PRO 443 HB2 -0.13 0.02 -0.20 -0.04 2.28 1.94 3h9zA1 PRO 443 HB3 -0.29 0.01 -0.10 -0.04 2.02 1.60 3h9zA1 PRO 443 HG2 -0.15 0.02 -0.04 -0.04 2.03 1.82 3h9zA1 PRO 443 HG3 -0.25 0.01 -0.12 -0.04 2.03 1.63 3h9zA1 PRO 443 HD2 -0.11 0.06 0.08 -0.04 3.68 3.67 3h9zA1 PRO 443 HD3 -0.35 0.06 0.01 -0.04 3.65 3.33 3h9zA1 GLU 444 H 0.04 0.59 0.27 -0.55 8.60 8.95 3h9zA1 GLU 444 HA -0.20 0.11 0.79 -0.75 4.29 4.24 3h9zA1 GLU 444 HB2 0.05 -0.10 0.07 -0.04 2.09 2.07 3h9zA1 GLU 444 HB3 -0.34 0.01 0.01 -0.04 1.99 1.64 3h9zA1 GLU 444 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.24 3h9zA1 GLU 444 HG3 0.00 0.11 -0.07 -0.04 2.34 2.34 3h9zA1 VAL 445 H -0.40 0.23 0.15 -0.55 8.24 7.66 3h9zA1 VAL 445 HA -0.20 0.30 1.03 -0.75 4.13 4.51 3h9zA1 VAL 445 HB -0.23 -0.02 -0.10 -0.04 2.12 1.73 3h9zA1 VAL 445 HG13 -0.21 -0.00 -0.17 -0.04 0.97 0.55 3h9zA1 VAL 445 HG23 -0.17 0.04 -0.31 -0.04 0.95 0.47 3h9zA1 TYR 446 H -0.08 0.42 0.24 -0.55 8.29 8.32 3h9zA1 TYR 446 HA -0.22 0.13 0.86 -0.75 4.56 4.58 3h9zA1 TYR 446 HB2 -0.15 -0.09 0.11 -0.04 3.06 2.88 3h9zA1 TYR 446 HB3 -0.42 0.03 -0.01 -0.04 2.98 2.53 3h9zA1 TYR 446 HD2 -0.05 0.07 -0.07 -0.04 7.15 7.06 3h9zA1 TYR 446 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 3h9zA1 ALA 447 H -0.30 0.25 0.22 -0.55 8.40 8.02 3h9zA1 ALA 447 HA -0.09 0.29 1.05 -0.75 4.34 4.83 3h9zA1 ALA 447 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.27 3h9zA1 PHE 448 H 0.20 0.66 0.44 -0.55 8.34 9.09 3h9zA1 PHE 448 HA 0.08 0.17 0.97 -0.75 4.62 5.09 3h9zA1 PHE 448 HB2 0.10 -0.07 -0.06 -0.04 3.15 3.08 3h9zA1 PHE 448 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 3h9zA1 PHE 448 HD2 0.10 -0.01 -0.12 -0.04 7.28 7.22 3h9zA1 PHE 448 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.27 3h9zA1 PHE 448 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.06 3h9zA1 ALA 449 H 0.18 0.26 0.20 -0.55 8.40 8.49 3h9zA1 ALA 449 HA 0.04 0.19 1.11 -0.75 4.34 4.93 3h9zA1 ALA 449 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.29 3h9zA1 THR 450 H -0.01 0.56 0.31 -0.55 8.28 8.59 3h9zA1 THR 450 HA 0.02 0.06 0.58 -0.75 4.39 4.29 3h9zA1 THR 450 HB 0.03 0.05 0.14 -0.04 4.32 4.51 3h9zA1 THR 450 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 3h9zA1 PRO 451 HA -0.04 0.13 0.64 -0.51 4.44 4.67 3h9zA1 PRO 451 HB2 0.03 0.10 -0.03 -0.04 2.28 2.34 3h9zA1 PRO 451 HB3 -0.01 -0.00 0.16 -0.04 2.02 2.13 3h9zA1 PRO 451 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3h9zA1 PRO 451 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 3h9zA1 PRO 451 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 3h9zA1 PRO 451 HD3 0.02 0.13 0.25 -0.04 3.65 4.01 3h9zA1 GLU 452 H -0.00 0.08 0.11 -0.55 8.60 8.24 3h9zA1 GLU 452 HA 0.07 0.15 0.45 -0.75 4.29 4.20 3h9zA1 GLU 452 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 3h9zA1 GLU 452 HB3 0.01 -0.06 0.06 -0.04 1.99 1.95 3h9zA1 GLU 452 HG2 0.06 0.07 -0.58 -0.04 2.34 1.85 3h9zA1 GLU 452 HG3 0.10 0.08 -0.11 -0.04 2.34 2.37 3h9zA1 TRP 453 H 0.26 0.21 0.15 -0.55 7.97 8.05 3h9zA1 TRP 453 HA -0.01 0.13 0.72 -0.75 4.62 4.71 3h9zA1 TRP 453 HB2 -0.01 0.00 0.09 -0.04 3.23 3.28 3h9zA1 TRP 453 HB3 0.00 -0.02 0.09 -0.04 3.23 3.26 3h9zA1 TRP 453 HD1 -0.00 0.03 -0.06 -0.04 7.22 7.15 3h9zA1 TRP 453 HE1 -0.01 -0.04 0.00 -0.04 10.20 10.11 3h9zA1 TRP 453 HE3 -0.02 0.03 -0.04 -0.04 7.59 7.52 3h9zA1 TRP 453 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 3h9zA1 TRP 453 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 3h9zA1 TRP 453 HH2 -0.02 -0.02 0.00 -0.04 7.19 7.11 3h9zA1 PRO 454 HA -0.13 -0.01 0.24 -0.51 4.44 4.03 3h9zA1 PRO 454 HB2 -0.30 0.00 0.04 -0.04 2.28 1.98 3h9zA1 PRO 454 HB3 -0.21 0.02 0.07 -0.04 2.02 1.86 3h9zA1 PRO 454 HG2 -0.77 0.03 0.08 -0.04 2.03 1.33 3h9zA1 PRO 454 HG3 -0.43 0.05 0.09 -0.04 2.03 1.70 3h9zA1 PRO 454 HD2 -2.29 0.07 0.19 -0.04 3.68 1.61 3h9zA1 PRO 454 HD3 -0.67 0.25 0.24 -0.04 3.65 3.43 3h9zA1 GLY 455 H -0.01 0.11 0.06 -0.55 8.43 8.05 3h9zA1 GLY 455 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 3h9zA1 GLY 455 HA3 0.06 0.13 0.54 -0.51 4.01 4.22 3h9zA1 SER 456 H 0.15 0.42 0.01 -0.55 8.46 8.50 3h9zA1 SER 456 HA 0.08 -0.01 0.40 -0.75 4.49 4.20 3h9zA1 SER 456 HB2 0.08 -0.06 0.08 -0.04 3.95 4.01 3h9zA1 SER 456 HB3 0.11 0.01 0.13 -0.04 3.93 4.14 3h9zA1 ARG 457 H 0.08 0.26 0.33 -0.55 8.46 8.58 3h9zA1 ARG 457 HA 0.16 0.25 0.58 -0.75 4.34 4.58 3h9zA1 ARG 457 HB2 0.15 0.00 0.12 -0.04 1.90 2.13 3h9zA1 ARG 457 HB3 0.09 0.04 -0.02 -0.04 1.80 1.86 3h9zA1 ARG 457 HG2 0.07 0.06 0.06 -0.04 1.67 1.82 3h9zA1 ARG 457 HG3 0.09 -0.03 -0.24 -0.04 1.67 1.44 3h9zA1 ARG 457 HD2 0.14 -0.00 -0.01 -0.04 3.22 3.31 3h9zA1 ARG 457 HD3 0.08 0.01 -0.00 -0.04 3.22 3.26 3h9zA1 ASP 458 H 0.08 0.08 -0.17 -0.55 8.40 7.85 3h9zA1 ASP 458 HA -0.00 0.14 0.80 -0.75 4.63 4.81 3h9zA1 ASP 458 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 3h9zA1 ASP 458 HB3 -0.04 -0.06 0.23 -0.04 2.70 2.79 3h9zA1 LYS 459 H 0.22 0.31 -0.46 -0.55 8.42 7.93 3h9zA1 LYS 459 HA 0.21 0.17 0.78 -0.75 4.32 4.72 3h9zA1 LYS 459 HB2 0.05 0.09 0.08 -0.04 1.87 2.04 3h9zA1 LYS 459 HB3 0.04 -0.01 -0.20 -0.04 1.79 1.58 3h9zA1 LYS 459 HG2 0.08 -0.13 -0.13 -0.04 1.46 1.24 3h9zA1 LYS 459 HG3 0.07 0.06 -0.13 -0.04 1.46 1.42 3h9zA1 LYS 459 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 3h9zA1 LYS 459 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 3h9zA1 LYS 459 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 3h9zA1 LYS 459 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 3h9zA1 ARG 460 H 0.19 0.49 0.28 -0.55 8.46 8.87 3h9zA1 ARG 460 HA 0.03 0.20 0.53 -0.75 4.34 4.35 3h9zA1 ARG 460 HB2 -0.11 -0.10 -0.08 -0.04 1.90 1.56 3h9zA1 ARG 460 HB3 -0.13 0.08 0.07 -0.04 1.80 1.78 3h9zA1 ARG 460 HG2 -0.12 -0.09 -0.48 -0.04 1.67 0.94 3h9zA1 ARG 460 HG3 -0.65 -0.04 -0.12 -0.04 1.67 0.82 3h9zA1 ARG 460 HD2 -0.12 0.34 -0.14 -0.04 3.22 3.25 3h9zA1 ARG 460 HD3 -0.00 0.08 0.08 -0.04 3.22 3.33 3h9zA1 THR 461 H -0.05 0.26 0.20 -0.55 8.28 8.13 3h9zA1 THR 461 HA -0.13 0.18 1.06 -0.75 4.39 4.75 3h9zA1 THR 461 HB -0.05 -0.03 0.12 -0.04 4.32 4.32 3h9zA1 THR 461 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.95 3h9zA1 LEU 462 H -0.25 0.78 0.36 -0.55 8.37 8.71 3h9zA1 LEU 462 HA -0.02 0.23 1.07 -0.75 4.35 4.87 3h9zA1 LEU 462 HB2 -0.67 0.02 0.16 -0.04 1.64 1.10 3h9zA1 LEU 462 HB3 -0.13 0.03 0.03 -0.04 1.64 1.52 3h9zA1 LEU 462 HG -0.46 0.00 -0.08 -0.04 1.64 1.06 3h9zA1 LEU 462 HD13 -0.71 -0.01 -0.11 -0.04 0.93 0.05 3h9zA1 LEU 462 HD23 -0.17 -0.00 -0.22 -0.04 0.89 0.46 3h9zA1 ALA 463 H 0.24 0.71 0.41 -0.55 8.40 9.21 3h9zA1 ALA 463 HA 0.34 0.34 1.14 -0.75 4.34 5.41 3h9zA1 ALA 463 HB3 0.29 -0.02 -0.06 -0.04 1.41 1.58 3h9zA1 CYS 464 H 0.43 0.39 0.36 -0.55 8.50 9.13 3h9zA1 CYS 464 HA 0.11 0.31 1.16 -0.75 4.58 5.41 3h9zA1 CYS 464 HB2 -0.06 -0.03 -0.20 -0.04 2.97 2.64 3h9zA1 CYS 464 HB3 0.05 -0.06 0.07 -0.04 2.97 2.98 3h9zA1 LEU 465 H 0.10 0.82 0.39 -0.55 8.37 9.13 3h9zA1 LEU 465 HA -0.20 0.21 1.12 -0.75 4.35 4.73 3h9zA1 LEU 465 HB2 0.05 -0.04 -0.00 -0.04 1.64 1.61 3h9zA1 LEU 465 HB3 0.21 -0.00 0.15 -0.04 1.64 1.96 3h9zA1 LEU 465 HG 0.05 -0.01 -0.31 -0.04 1.64 1.32 3h9zA1 LEU 465 HD13 -0.84 0.02 -0.09 -0.04 0.93 -0.02 3h9zA1 LEU 465 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3h9zA1 ILE 466 H -0.01 0.75 0.33 -0.55 8.25 8.77 3h9zA1 ILE 466 HA 0.03 0.50 1.06 -0.75 4.18 5.01 3h9zA1 ILE 466 HB 0.13 -0.04 0.12 -0.04 1.89 2.06 3h9zA1 ILE 466 HG12 -0.04 -0.03 -0.30 -0.04 1.49 1.08 3h9zA1 ILE 466 HG13 -0.11 -0.02 -0.18 -0.04 1.21 0.86 3h9zA1 ILE 466 HG23 -0.11 0.00 -0.19 -0.04 0.93 0.59 3h9zA1 ILE 466 HD13 -0.14 0.05 -0.19 -0.04 0.88 0.55 3h9zA1 GLN 467 H 0.16 0.52 0.33 -0.55 8.47 8.93 3h9zA1 GLN 467 HA 0.18 0.29 1.22 -0.75 4.36 5.30 3h9zA1 GLN 467 HB2 0.07 -0.09 0.05 -0.04 2.15 2.14 3h9zA1 GLN 467 HB3 0.07 -0.01 -0.26 -0.04 2.02 1.78 3h9zA1 GLN 467 HG2 0.27 0.07 -0.12 -0.04 2.40 2.58 3h9zA1 GLN 467 HG3 0.15 0.01 -0.21 -0.04 2.39 2.29 3h9zA1 GLN 467 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 3h9zA1 GLN 467 HE22 0.25 0.01 -0.10 -0.04 7.69 7.81 3h9zA1 ASN 468 H -0.02 0.16 0.09 -0.55 8.53 8.22 3h9zA1 ASN 468 HA -0.06 -0.14 0.31 -0.75 4.76 4.11 3h9zA1 ASN 468 HB2 0.04 0.13 -0.17 -0.04 2.88 2.84 3h9zA1 ASN 468 HB3 0.01 0.03 0.21 -0.04 2.79 2.99 3h9zA1 ASN 468 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 3h9zA1 ASN 468 HD22 0.05 0.06 -0.06 -0.04 7.74 7.75 3h9zA1 PHE 469 H -0.46 0.28 -0.05 -0.55 8.34 7.57 3h9zA1 PHE 469 HA -0.07 0.43 0.81 -0.75 4.62 5.03 3h9zA1 PHE 469 HB2 -0.53 0.07 -0.08 -0.04 3.15 2.57 3h9zA1 PHE 469 HB3 -0.22 -0.05 -0.29 -0.04 3.06 2.45 3h9zA1 PHE 469 HD2 0.10 0.11 -0.39 -0.04 7.28 7.05 3h9zA1 PHE 469 HE2 0.06 0.13 -0.27 -0.04 7.38 7.26 3h9zA1 PHE 469 HZ 0.05 0.00 -0.29 -0.04 7.32 7.04 3h9zA1 MET 470 H 0.20 0.52 0.24 -0.55 8.47 8.88 3h9zA1 MET 470 HA 0.50 0.03 0.14 -0.75 4.52 4.44 3h9zA1 MET 470 HB2 0.23 0.03 0.04 -0.04 2.15 2.41 3h9zA1 MET 470 HB3 0.13 0.05 -0.01 -0.04 2.03 2.17 3h9zA1 MET 470 HG2 0.08 -0.07 -0.36 -0.04 2.63 2.23 3h9zA1 MET 470 HG3 0.13 0.01 -0.34 -0.04 2.56 2.32 3h9zA1 MET 470 HE3 -0.10 -0.02 -0.40 -0.04 2.10 1.54 3h9zA1 PRO 471 HA 0.38 0.12 0.33 -0.51 4.44 4.77 3h9zA1 PRO 471 HB2 0.13 -0.10 0.11 -0.04 2.28 2.37 3h9zA1 PRO 471 HB3 0.17 0.04 0.13 -0.04 2.02 2.32 3h9zA1 PRO 471 HG2 0.11 0.02 0.11 -0.04 2.03 2.23 3h9zA1 PRO 471 HG3 0.13 0.10 0.04 -0.04 2.03 2.26 3h9zA1 PRO 471 HD2 0.15 0.00 0.16 -0.04 3.68 3.95 3h9zA1 PRO 471 HD3 0.18 0.20 0.41 -0.04 3.65 4.40 3h9zA1 GLU 472 H -0.06 0.14 0.11 -0.55 8.60 8.24 3h9zA1 GLU 472 HA 0.02 0.13 0.15 -0.75 4.29 3.83 3h9zA1 GLU 472 HB2 -0.56 0.03 0.11 -0.04 2.09 1.63 3h9zA1 GLU 472 HB3 -2.00 0.02 0.08 -0.04 1.99 0.05 3h9zA1 GLU 472 HG2 -0.19 -0.09 0.11 -0.04 2.34 2.13 3h9zA1 GLU 472 HG3 -0.16 0.01 -0.11 -0.04 2.34 2.04 3h9zA1 ASP 473 H 0.08 -0.00 -0.49 -0.55 8.40 7.44 3h9zA1 ASP 473 HA 0.01 0.05 0.35 -0.75 4.63 4.28 3h9zA1 ASP 473 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 3h9zA1 ASP 473 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 3h9zA1 ILE 474 H 0.00 0.23 0.29 -0.55 8.25 8.22 3h9zA1 ILE 474 HA -0.03 0.18 0.82 -0.75 4.18 4.39 3h9zA1 ILE 474 HB -0.28 0.09 -0.42 -0.04 1.89 1.25 3h9zA1 ILE 474 HG12 -0.21 -0.04 -0.23 -0.04 1.49 0.97 3h9zA1 ILE 474 HG13 -0.12 0.18 0.04 -0.04 1.21 1.26 3h9zA1 ILE 474 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3h9zA1 ILE 474 HD13 -0.87 -0.02 -0.19 -0.04 0.88 -0.24 3h9zA1 SER 475 H -0.02 0.67 0.37 -0.55 8.46 8.94 3h9zA1 SER 475 HA -0.01 0.19 1.04 -0.75 4.49 4.96 3h9zA1 SER 475 HB2 0.06 -0.00 0.21 -0.04 3.95 4.18 3h9zA1 SER 475 HB3 -0.00 0.08 0.02 -0.04 3.93 3.99 3h9zA1 VAL 476 H -0.03 0.23 0.17 -0.55 8.24 8.07 3h9zA1 VAL 476 HA -0.18 0.32 1.11 -0.75 4.13 4.63 3h9zA1 VAL 476 HB -0.02 -0.02 0.02 -0.04 2.12 2.05 3h9zA1 VAL 476 HG13 -0.30 -0.00 -0.24 -0.04 0.97 0.38 3h9zA1 VAL 476 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.59 3h9zA1 GLN 477 H -0.33 0.69 0.33 -0.55 8.47 8.61 3h9zA1 GLN 477 HA -0.31 0.16 0.79 -0.75 4.36 4.24 3h9zA1 GLN 477 HB2 -0.16 0.03 0.01 -0.04 2.15 1.99 3h9zA1 GLN 477 HB3 -0.24 0.03 -0.09 -0.04 2.02 1.68 3h9zA1 GLN 477 HG2 -0.24 0.06 -0.14 -0.04 2.40 2.04 3h9zA1 GLN 477 HG3 -0.20 -0.04 -0.13 -0.04 2.39 1.97 3h9zA1 GLN 477 HE21 -1.52 -0.02 -0.11 -0.04 6.97 5.28 3h9zA1 GLN 477 HE22 -0.57 0.03 -0.14 -0.04 7.69 6.97 3h9zA1 TRP 478 H 0.07 0.21 0.16 -0.55 7.97 7.85 3h9zA1 TRP 478 HA -0.06 0.36 1.23 -0.75 4.62 5.39 3h9zA1 TRP 478 HB2 -0.03 -0.03 0.00 -0.04 3.23 3.13 3h9zA1 TRP 478 HB3 0.05 0.03 -0.08 -0.04 3.23 3.19 3h9zA1 TRP 478 HD1 -0.72 -0.00 -0.22 -0.04 7.22 6.24 3h9zA1 TRP 478 HE1 -0.08 -0.02 -0.35 -0.04 10.20 9.70 3h9zA1 TRP 478 HE3 0.08 0.00 -0.30 -0.04 7.59 7.33 3h9zA1 TRP 478 HZ2 0.04 0.16 -0.31 -0.04 7.44 7.29 3h9zA1 TRP 478 HZ3 0.04 0.01 -0.27 -0.04 7.13 6.87 3h9zA1 TRP 478 HH2 0.02 0.03 -0.43 -0.04 7.19 6.78 3h9zA1 LEU 479 H 0.27 0.60 0.33 -0.55 8.37 9.02 3h9zA1 LEU 479 HA 0.15 0.27 1.03 -0.75 4.35 5.04 3h9zA1 LEU 479 HB2 0.06 -0.04 -0.05 -0.04 1.64 1.57 3h9zA1 LEU 479 HB3 0.06 -0.08 -0.27 -0.04 1.64 1.30 3h9zA1 LEU 479 HG 0.03 0.04 -0.48 -0.04 1.64 1.19 3h9zA1 LEU 479 HD13 -0.05 -0.04 -0.45 -0.04 0.93 0.35 3h9zA1 LEU 479 HD23 0.01 0.00 -0.38 -0.04 0.89 0.47 3h9zA1 HIS 480 H 0.15 1.17 0.31 -0.55 8.41 9.49 3h9zA1 HIS 480 HA -0.09 0.14 0.76 -0.75 4.63 4.68 3h9zA1 HIS 480 HB2 0.12 -0.01 -0.16 -0.04 3.26 3.16 3h9zA1 HIS 480 HB3 0.04 0.03 0.05 -0.04 3.20 3.27 3h9zA1 HIS 480 HD2 -0.77 0.31 0.27 -0.04 6.97 6.74 3h9zA1 HIS 480 HE1 -0.02 0.01 0.07 -0.04 7.75 7.76 3h9zA1 ASN 481 H -0.29 0.25 0.12 -0.55 8.53 8.06 3h9zA1 ASN 481 HA -0.17 0.05 0.30 -0.75 4.76 4.19 3h9zA1 ASN 481 HB2 -0.15 0.17 0.11 -0.04 2.88 2.97 3h9zA1 ASN 481 HB3 -0.13 0.01 0.17 -0.04 2.79 2.81 3h9zA1 ASN 481 HD21 -0.38 0.03 -0.08 -0.04 7.03 6.55 3h9zA1 ASN 481 HD22 -0.21 0.04 -0.15 -0.04 7.74 7.37 3h9zA1 GLU 482 H -0.04 0.05 -0.23 -0.55 8.60 7.83 3h9zA1 GLU 482 HA -0.00 -0.03 0.12 -0.75 4.29 3.63 3h9zA1 GLU 482 HB2 -0.02 0.16 -0.00 -0.04 2.09 2.19 3h9zA1 GLU 482 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 3h9zA1 GLU 482 HG2 -0.03 0.04 -0.36 -0.04 2.34 1.95 3h9zA1 GLU 482 HG3 -0.02 0.02 -0.10 -0.04 2.34 2.20 3h9zA1 VAL 483 H 0.01 0.24 -0.92 -0.55 8.24 7.02 3h9zA1 VAL 483 HA 0.02 0.14 0.90 -0.75 4.13 4.43 3h9zA1 VAL 483 HB 0.01 0.18 0.06 -0.04 2.12 2.34 3h9zA1 VAL 483 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 3h9zA1 VAL 483 HG23 0.00 0.05 -0.10 -0.04 0.95 0.86 3h9zA1 GLN 484 H 0.04 0.15 0.12 -0.55 8.47 8.23 3h9zA1 GLN 484 HA 0.07 0.15 0.45 -0.75 4.36 4.27 3h9zA1 GLN 484 HB2 -0.00 -0.03 -0.00 -0.04 2.15 2.08 3h9zA1 GLN 484 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 3h9zA1 GLN 484 HG2 0.02 0.13 -0.17 -0.04 2.40 2.35 3h9zA1 GLN 484 HG3 -0.01 0.03 0.03 -0.04 2.39 2.39 3h9zA1 GLN 484 HE21 -0.48 -0.05 -0.04 -0.04 6.97 6.36 3h9zA1 GLN 484 HE22 -0.10 0.03 -0.01 -0.04 7.69 7.57 3h9zA1 LEU 485 H 0.14 0.50 0.33 -0.55 8.37 8.79 3h9zA1 LEU 485 HA 0.10 0.14 0.69 -0.75 4.35 4.52 3h9zA1 LEU 485 HB2 0.18 -0.04 -0.00 -0.04 1.64 1.74 3h9zA1 LEU 485 HB3 0.11 0.04 0.07 -0.04 1.64 1.82 3h9zA1 LEU 485 HG 0.19 0.00 -0.07 -0.04 1.64 1.72 3h9zA1 LEU 485 HD13 0.19 -0.01 -0.18 -0.04 0.93 0.89 3h9zA1 LEU 485 HD23 0.14 0.00 -0.03 -0.04 0.89 0.96 3h9zA1 PRO 486 HA 0.06 0.06 0.46 -0.51 4.44 4.51 3h9zA1 PRO 486 HB2 0.03 -0.07 0.07 -0.04 2.28 2.27 3h9zA1 PRO 486 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 3h9zA1 PRO 486 HG2 0.03 0.04 0.09 -0.04 2.03 2.16 3h9zA1 PRO 486 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 3h9zA1 PRO 486 HD2 0.07 0.09 0.20 -0.04 3.68 3.99 3h9zA1 PRO 486 HD3 0.07 0.19 0.23 -0.04 3.65 4.10 3h9zA1 ASP 487 H 0.06 0.16 0.21 -0.55 8.40 8.29 3h9zA1 ASP 487 HA 0.14 0.08 0.45 -0.75 4.63 4.54 3h9zA1 ASP 487 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.77 3h9zA1 ASP 487 HB3 -0.07 0.06 0.03 -0.04 2.70 2.69 3h9zA1 ALA 488 H -0.02 0.03 -0.28 -0.55 8.40 7.58 3h9zA1 ALA 488 HA -0.10 0.14 0.29 -0.75 4.34 3.91 3h9zA1 ALA 488 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 3h9zA1 ARG 489 H 0.00 0.50 -0.44 -0.55 8.46 7.97 3h9zA1 ARG 489 HA -0.03 0.02 0.57 -0.75 4.34 4.15 3h9zA1 ARG 489 HB2 0.08 0.34 0.09 -0.04 1.90 2.37 3h9zA1 ARG 489 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 3h9zA1 ARG 489 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 3h9zA1 ARG 489 HG3 0.03 -0.06 0.05 -0.04 1.67 1.65 3h9zA1 ARG 489 HD2 -0.05 0.05 0.11 -0.04 3.22 3.29 3h9zA1 ARG 489 HD3 -0.03 0.00 0.09 -0.04 3.22 3.24 3h9zA1 HIS 490 H -0.13 0.39 -0.06 -0.55 8.41 8.07 3h9zA1 HIS 490 HA -0.08 0.26 1.11 -0.75 4.63 5.17 3h9zA1 HIS 490 HB2 0.18 0.01 -0.03 -0.04 3.26 3.39 3h9zA1 HIS 490 HB3 -0.09 -0.10 -0.10 -0.04 3.20 2.86 3h9zA1 HIS 490 HD2 0.17 -0.03 -0.06 -0.04 6.97 7.00 3h9zA1 HIS 490 HE1 0.08 0.04 0.04 -0.04 7.75 7.86 3h9zA1 SER 491 H 0.18 0.51 0.32 -0.55 8.46 8.92 3h9zA1 SER 491 HA 0.01 0.14 0.80 -0.75 4.49 4.70 3h9zA1 SER 491 HB2 0.01 0.07 -0.05 -0.04 3.95 3.94 3h9zA1 SER 491 HB3 0.06 -0.07 0.18 -0.04 3.93 4.05 3h9zA1 THR 492 H 0.11 0.24 0.16 -0.55 8.28 8.24 3h9zA1 THR 492 HA 0.23 0.20 1.20 -0.75 4.39 5.27 3h9zA1 THR 492 HB 0.16 -0.02 0.12 -0.04 4.32 4.55 3h9zA1 THR 492 HG23 0.13 0.07 -0.10 -0.04 1.22 1.28 3h9zA1 THR 493 H 0.20 0.65 0.37 -0.55 8.28 8.95 3h9zA1 THR 493 HA 0.09 0.07 0.43 -0.75 4.39 4.23 3h9zA1 THR 493 HB 0.11 -0.02 0.20 -0.04 4.32 4.58 3h9zA1 THR 493 HG23 0.16 0.01 0.03 -0.04 1.22 1.37 3h9zA1 GLN 494 H 0.04 0.06 0.19 -0.55 8.47 8.22 3h9zA1 GLN 494 HA 0.02 0.18 0.68 -0.75 4.36 4.49 3h9zA1 GLN 494 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 3h9zA1 GLN 494 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 3h9zA1 GLN 494 HG2 0.01 -0.10 0.14 -0.04 2.40 2.41 3h9zA1 GLN 494 HG3 -0.02 0.05 -0.12 -0.04 2.39 2.26 3h9zA1 GLN 494 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 3h9zA1 GLN 494 HE22 0.01 -0.04 0.03 -0.04 7.69 7.65 3h9zA1 PRO 495 HA -0.05 0.25 0.51 -0.51 4.44 4.63 3h9zA1 PRO 495 HB2 -0.23 -0.06 0.16 -0.04 2.28 2.11 3h9zA1 PRO 495 HB3 -0.13 0.02 0.09 -0.04 2.02 1.95 3h9zA1 PRO 495 HG2 -0.06 0.00 0.12 -0.04 2.03 2.05 3h9zA1 PRO 495 HG3 0.09 0.10 0.12 -0.04 2.03 2.29 3h9zA1 PRO 495 HD2 -0.03 0.03 0.23 -0.04 3.68 3.86 3h9zA1 PRO 495 HD3 0.02 0.20 0.29 -0.04 3.65 4.12 3h9zA1 ARG 496 H -0.47 0.53 0.47 -0.55 8.46 8.43 3h9zA1 ARG 496 HA -0.07 0.14 0.90 -0.75 4.34 4.55 3h9zA1 ARG 496 HB2 -1.22 -0.00 0.14 -0.04 1.90 0.78 3h9zA1 ARG 496 HB3 -0.31 0.05 -0.03 -0.04 1.80 1.47 3h9zA1 ARG 496 HG2 -0.04 -0.03 0.08 -0.04 1.67 1.64 3h9zA1 ARG 496 HG3 -0.12 0.11 -0.04 -0.04 1.67 1.59 3h9zA1 ARG 496 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 3h9zA1 ARG 496 HD3 0.20 -0.01 -0.01 -0.04 3.22 3.36 3h9zA1 LYS 497 H 0.03 0.12 0.16 -0.55 8.42 8.17 3h9zA1 LYS 497 HA -0.15 0.12 0.57 -0.75 4.32 4.10 3h9zA1 LYS 497 HB2 0.01 -0.10 0.16 -0.04 1.87 1.90 3h9zA1 LYS 497 HB3 -0.08 0.25 -0.03 -0.04 1.79 1.89 3h9zA1 LYS 497 HG2 -0.39 0.11 -0.03 -0.04 1.46 1.11 3h9zA1 LYS 497 HG3 0.13 -0.08 -0.01 -0.04 1.46 1.46 3h9zA1 LYS 497 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 3h9zA1 LYS 497 HD3 -0.06 0.07 0.00 -0.04 1.68 1.66 3h9zA1 LYS 497 HE2 -0.01 0.04 0.00 -0.04 2.99 2.97 3h9zA1 LYS 497 HE3 0.14 -0.04 0.01 -0.04 2.99 3.06 3h9zA1 THR 498 H -0.08 0.59 0.21 -0.55 8.28 8.46 3h9zA1 THR 498 HA 0.19 0.07 0.55 -0.75 4.39 4.45 3h9zA1 THR 498 HB 0.02 -0.15 0.08 -0.04 4.32 4.22 3h9zA1 THR 498 HG23 0.13 -0.02 -0.25 -0.04 1.22 1.04 3h9zA1 LYS 499 H 0.01 0.04 0.09 -0.55 8.42 8.00 3h9zA1 LYS 499 HA -0.00 0.16 0.52 -0.75 4.32 4.25 3h9zA1 LYS 499 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 3h9zA1 LYS 499 HB3 -0.01 0.03 0.06 -0.04 1.79 1.84 3h9zA1 LYS 499 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.43 3h9zA1 LYS 499 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 3h9zA1 LYS 499 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3h9zA1 LYS 499 HD3 0.02 0.08 -0.11 -0.04 1.68 1.64 3h9zA1 LYS 499 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3h9zA1 LYS 499 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3h9zA1 GLY 500 H -0.03 -0.09 -0.11 -0.55 8.43 7.66 3h9zA1 GLY 500 HA2 -0.03 0.12 0.46 -0.51 4.01 4.05 3h9zA1 GLY 500 HA3 -0.04 -0.11 0.33 -0.51 4.01 3.68 3h9zA1 SER 501 H -0.07 0.02 0.09 -0.55 8.46 7.95 3h9zA1 SER 501 HA -0.12 0.27 0.77 -0.75 4.49 4.66 3h9zA1 SER 501 HB2 -0.05 -0.05 -0.03 -0.04 3.95 3.78 3h9zA1 SER 501 HB3 -0.07 0.01 -0.06 -0.04 3.93 3.77 3h9zA1 GLY 502 H -0.14 -0.17 -0.05 -0.55 8.43 7.53 3h9zA1 GLY 502 HA2 -0.29 0.22 0.11 -0.51 4.01 3.54 3h9zA1 GLY 502 HA3 -0.17 -0.07 0.14 -0.51 4.01 3.40 3h9zA1 PHE 503 H -0.39 0.59 0.28 -0.55 8.34 8.28 3h9zA1 PHE 503 HA -0.22 0.19 0.99 -0.75 4.62 4.83 3h9zA1 PHE 503 HB2 -0.94 0.03 -0.02 -0.04 3.15 2.18 3h9zA1 PHE 503 HB3 -0.36 0.03 0.02 -0.04 3.06 2.71 3h9zA1 PHE 503 HD2 -0.11 0.11 -0.30 -0.04 7.28 6.93 3h9zA1 PHE 503 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.25 3h9zA1 PHE 503 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.27 3h9zA1 PHE 504 H -0.24 0.84 0.40 -0.55 8.34 8.79 3h9zA1 PHE 504 HA -0.04 0.30 0.94 -0.75 4.62 5.06 3h9zA1 PHE 504 HB2 -0.08 0.05 0.10 -0.04 3.15 3.19 3h9zA1 PHE 504 HB3 -0.06 -0.16 -0.04 -0.04 3.06 2.75 3h9zA1 PHE 504 HD2 -0.03 -0.04 -0.36 -0.04 7.28 6.82 3h9zA1 PHE 504 HE2 0.26 0.05 -0.17 -0.04 7.38 7.48 3h9zA1 PHE 504 HZ 0.15 0.00 -0.07 -0.04 7.32 7.36 3h9zA1 VAL 505 H 0.30 0.78 0.39 -0.55 8.24 9.16 3h9zA1 VAL 505 HA 0.16 0.10 0.63 -0.75 4.13 4.27 3h9zA1 VAL 505 HB 0.25 0.04 -0.27 -0.04 2.12 2.09 3h9zA1 VAL 505 HG13 0.17 0.00 -0.13 -0.04 0.97 0.98 3h9zA1 VAL 505 HG23 0.15 0.03 -0.12 -0.04 0.95 0.97 3h9zA1 PHE 506 H 0.41 0.14 0.20 -0.55 8.34 8.54 3h9zA1 PHE 506 HA 0.21 0.37 1.13 -0.75 4.62 5.58 3h9zA1 PHE 506 HB2 0.19 -0.05 0.10 -0.04 3.15 3.34 3h9zA1 PHE 506 HB3 0.17 0.02 0.02 -0.04 3.06 3.23 3h9zA1 PHE 506 HD2 0.29 -0.00 -0.08 -0.04 7.28 7.45 3h9zA1 PHE 506 HE2 0.02 0.00 -0.10 -0.04 7.38 7.26 3h9zA1 PHE 506 HZ -0.08 -0.00 -0.08 -0.04 7.32 7.12 3h9zA1 SER 507 H 0.38 0.47 0.36 -0.55 8.46 9.12 3h9zA1 SER 507 HA 0.32 0.27 1.02 -0.75 4.49 5.33 3h9zA1 SER 507 HB2 0.19 0.00 -0.23 -0.04 3.95 3.87 3h9zA1 SER 507 HB3 0.33 -0.05 0.03 -0.04 3.93 4.19 3h9zA1 ARG 508 H 0.24 0.65 0.36 -0.55 8.46 9.17 3h9zA1 ARG 508 HA 0.13 0.29 1.10 -0.75 4.34 5.10 3h9zA1 ARG 508 HB2 0.10 -0.05 0.03 -0.04 1.90 1.93 3h9zA1 ARG 508 HB3 0.06 0.00 0.20 -0.04 1.80 2.02 3h9zA1 ARG 508 HG2 -0.05 -0.02 -0.14 -0.04 1.67 1.42 3h9zA1 ARG 508 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 3h9zA1 ARG 508 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3h9zA1 ARG 508 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 3h9zA1 LEU 509 H -0.33 0.74 0.31 -0.55 8.37 8.54 3h9zA1 LEU 509 HA -0.29 0.24 0.76 -0.75 4.35 4.31 3h9zA1 LEU 509 HB2 -1.45 -0.01 -0.13 -0.04 1.64 0.02 3h9zA1 LEU 509 HB3 -1.61 -0.06 0.05 -0.04 1.64 -0.01 3h9zA1 LEU 509 HG -0.53 0.01 -0.44 -0.04 1.64 0.64 3h9zA1 LEU 509 HD13 -0.23 0.03 -0.13 -0.04 0.93 0.56 3h9zA1 LEU 509 HD23 -0.65 -0.03 -0.15 -0.04 0.89 0.01 3h9zA1 GLU 510 H -0.17 0.26 0.17 -0.55 8.60 8.31 3h9zA1 GLU 510 HA -0.15 0.12 0.97 -0.75 4.29 4.47 3h9zA1 GLU 510 HB2 -0.09 0.01 0.16 -0.04 2.09 2.13 3h9zA1 GLU 510 HB3 -0.07 0.04 0.05 -0.04 1.99 1.96 3h9zA1 GLU 510 HG2 -0.08 -0.02 0.00 -0.04 2.34 2.21 3h9zA1 GLU 510 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.24 3h9zA1 VAL 511 H -0.12 0.59 0.39 -0.55 8.24 8.55 3h9zA1 VAL 511 HA -0.12 0.22 1.00 -0.75 4.13 4.48 3h9zA1 VAL 511 HB -0.17 -0.06 0.09 -0.04 2.12 1.94 3h9zA1 VAL 511 HG13 -0.77 0.03 -0.23 -0.04 0.97 -0.04 3h9zA1 VAL 511 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.66 3h9zA1 THR 512 H -0.02 0.10 0.20 -0.55 8.28 8.01 3h9zA1 THR 512 HA -0.04 0.40 1.01 -0.75 4.39 5.01 3h9zA1 THR 512 HB -0.13 -0.01 0.23 -0.04 4.32 4.37 3h9zA1 THR 512 HG23 -0.04 0.04 0.00 -0.04 1.22 1.18 3h9zA1 ARG 513 H -0.39 0.49 0.17 -0.55 8.46 8.18 3h9zA1 ARG 513 HA -3.35 0.10 0.44 -0.75 4.34 0.76 3h9zA1 ARG 513 HB2 -0.64 0.15 0.11 -0.04 1.90 1.48 3h9zA1 ARG 513 HB3 -0.43 -0.04 0.15 -0.04 1.80 1.44 3h9zA1 ARG 513 HG2 -0.45 -0.03 -0.18 -0.04 1.67 0.97 3h9zA1 ARG 513 HG3 -0.87 -0.00 0.02 -0.04 1.67 0.78 3h9zA1 ARG 513 HD2 0.16 0.07 0.00 -0.04 3.22 3.41 3h9zA1 ARG 513 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.09 3h9zA1 ALA 514 H -0.31 0.11 -0.07 -0.55 8.40 7.58 3h9zA1 ALA 514 HA -0.21 0.11 0.43 -0.75 4.34 3.91 3h9zA1 ALA 514 HB3 -0.10 0.02 0.06 -0.04 1.41 1.34 3h9zA1 GLU 515 H -0.16 0.10 -0.48 -0.55 8.60 7.50 3h9zA1 GLU 515 HA 0.11 0.11 0.37 -0.75 4.29 4.13 3h9zA1 GLU 515 HB2 0.12 0.04 0.16 -0.04 2.09 2.37 3h9zA1 GLU 515 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 3h9zA1 GLU 515 HG2 0.09 0.07 0.01 -0.04 2.34 2.47 3h9zA1 GLU 515 HG3 0.01 -0.09 0.01 -0.04 2.34 2.22 3h9zA1 TRP 516 H 0.04 0.33 -0.04 -0.55 7.97 7.75 3h9zA1 TRP 516 HA 0.23 0.27 0.33 -0.75 4.62 4.70 3h9zA1 TRP 516 HB2 0.26 -0.14 0.07 -0.04 3.23 3.39 3h9zA1 TRP 516 HB3 0.31 0.00 0.03 -0.04 3.23 3.53 3h9zA1 TRP 516 HD1 0.08 -0.01 -0.45 -0.04 7.22 6.80 3h9zA1 TRP 516 HE1 0.05 0.02 -0.10 -0.04 10.20 10.13 3h9zA1 TRP 516 HE3 -0.02 -0.02 -0.25 -0.04 7.59 7.27 3h9zA1 TRP 516 HZ2 0.03 0.05 -0.04 -0.04 7.44 7.43 3h9zA1 TRP 516 HZ3 -0.04 -0.07 -0.53 -0.04 7.13 6.45 3h9zA1 TRP 516 HH2 0.01 0.15 -0.28 -0.04 7.19 7.03 3h9zA1 GLU 517 H -0.32 0.38 -0.40 -0.55 8.60 7.72 3h9zA1 GLU 517 HA 0.14 0.08 0.58 -0.75 4.29 4.34 3h9zA1 GLU 517 HB2 -0.19 0.08 0.07 -0.04 2.09 2.01 3h9zA1 GLU 517 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.88 3h9zA1 GLU 517 HG2 0.08 -0.02 -0.02 -0.04 2.34 2.34 3h9zA1 GLU 517 HG3 -0.49 0.00 -0.03 -0.04 2.34 1.78 3h9zA1 GLN 518 H 0.02 0.32 -0.23 -0.55 8.47 8.04 3h9zA1 GLN 518 HA 0.01 0.02 0.59 -0.75 4.36 4.23 3h9zA1 GLN 518 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 3h9zA1 GLN 518 HB3 0.10 0.17 0.18 -0.04 2.02 2.43 3h9zA1 GLN 518 HG2 -0.02 -0.02 0.08 -0.04 2.40 2.40 3h9zA1 GLN 518 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 3h9zA1 GLN 518 HE21 -0.20 -0.06 -0.08 -0.04 6.97 6.58 3h9zA1 GLN 518 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.51 3h9zA1 LYS 519 H 0.14 0.30 -0.37 -0.55 8.42 7.94 3h9zA1 LYS 519 HA 0.04 0.02 0.39 -0.75 4.32 4.01 3h9zA1 LYS 519 HB2 -0.10 0.20 -0.11 -0.04 1.87 1.83 3h9zA1 LYS 519 HB3 -0.22 -0.05 0.02 -0.04 1.79 1.51 3h9zA1 LYS 519 HG2 -0.16 -0.10 0.01 -0.04 1.46 1.16 3h9zA1 LYS 519 HG3 -0.08 -0.04 -0.18 -0.04 1.46 1.12 3h9zA1 LYS 519 HD2 -0.01 0.00 0.06 -0.04 1.69 1.71 3h9zA1 LYS 519 HD3 -0.05 0.06 0.05 -0.04 1.68 1.71 3h9zA1 LYS 519 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 3h9zA1 LYS 519 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3h9zA1 ASP 520 H 0.10 0.15 0.07 -0.55 8.40 8.17 3h9zA1 ASP 520 HA 0.32 0.06 0.60 -0.75 4.63 4.85 3h9zA1 ASP 520 HB2 0.25 0.26 0.17 -0.04 2.71 3.35 3h9zA1 ASP 520 HB3 0.12 -0.02 0.26 -0.04 2.70 3.03 3h9zA1 GLU 521 H -0.16 0.53 -0.01 -0.55 8.60 8.41 3h9zA1 GLU 521 HA 0.12 0.13 0.65 -0.75 4.29 4.44 3h9zA1 GLU 521 HB2 0.03 0.05 -0.35 -0.04 2.09 1.78 3h9zA1 GLU 521 HB3 -0.03 -0.05 -0.06 -0.04 1.99 1.81 3h9zA1 GLU 521 HG2 0.04 -0.03 -0.20 -0.04 2.34 2.11 3h9zA1 GLU 521 HG3 0.05 0.01 -0.04 -0.04 2.34 2.32 3h9zA1 PHE 522 H 0.33 0.49 0.32 -0.55 8.34 8.93 3h9zA1 PHE 522 HA 0.24 0.30 0.97 -0.75 4.62 5.38 3h9zA1 PHE 522 HB2 0.20 0.00 0.07 -0.04 3.15 3.38 3h9zA1 PHE 522 HB3 0.28 0.03 0.00 -0.04 3.06 3.32 3h9zA1 PHE 522 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 3h9zA1 PHE 522 HE2 -0.16 -0.06 -0.05 -0.04 7.38 7.06 3h9zA1 PHE 522 HZ -0.03 -0.11 -0.21 -0.04 7.32 6.93 3h9zA1 ILE 523 H 0.29 0.48 0.26 -0.55 8.25 8.73 3h9zA1 ILE 523 HA 0.08 0.27 1.06 -0.75 4.18 4.84 3h9zA1 ILE 523 HB 0.05 -0.07 -0.03 -0.04 1.89 1.80 3h9zA1 ILE 523 HG12 0.02 0.02 -0.25 -0.04 1.49 1.24 3h9zA1 ILE 523 HG13 0.07 -0.09 -0.46 -0.04 1.21 0.68 3h9zA1 ILE 523 HG23 -0.06 0.00 -0.44 -0.04 0.93 0.38 3h9zA1 ILE 523 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.66 3h9zA1 CYS 524 H -0.19 0.65 0.29 -0.55 8.50 8.69 3h9zA1 CYS 524 HA -1.07 0.19 0.90 -0.75 4.58 3.85 3h9zA1 CYS 524 HB2 -1.65 -0.00 -0.03 -0.04 2.97 1.24 3h9zA1 CYS 524 HB3 -0.47 0.05 0.16 -0.04 2.97 2.66 3h9zA1 ARG 525 H -0.45 0.83 0.29 -0.55 8.46 8.58 3h9zA1 ARG 525 HA -0.20 0.20 1.08 -0.75 4.34 4.66 3h9zA1 ARG 525 HB2 -0.13 -0.04 -0.24 -0.04 1.90 1.45 3h9zA1 ARG 525 HB3 -0.17 -0.01 -0.07 -0.04 1.80 1.51 3h9zA1 ARG 525 HG2 -0.11 -0.07 -0.39 -0.04 1.67 1.07 3h9zA1 ARG 525 HG3 -0.10 0.12 -0.31 -0.04 1.67 1.34 3h9zA1 ARG 525 HD2 -0.03 0.03 -0.23 -0.04 3.22 2.95 3h9zA1 ARG 525 HD3 -0.06 -0.03 -0.23 -0.04 3.22 2.86 3h9zA1 ALA 526 H -0.16 0.79 0.33 -0.55 8.40 8.81 3h9zA1 ALA 526 HA -0.16 0.23 1.00 -0.75 4.34 4.65 3h9zA1 ALA 526 HB3 -0.18 0.00 0.01 -0.04 1.41 1.21 3h9zA1 VAL 527 H -0.06 0.73 0.35 -0.55 8.24 8.71 3h9zA1 VAL 527 HA 0.00 0.39 1.24 -0.75 4.13 5.02 3h9zA1 VAL 527 HB 0.10 -0.20 0.11 -0.04 2.12 2.08 3h9zA1 VAL 527 HG13 0.18 0.03 -0.24 -0.04 0.97 0.90 3h9zA1 VAL 527 HG23 0.08 0.01 -0.17 -0.04 0.95 0.82 3h9zA1 HIS 528 H 0.02 0.93 0.31 -0.55 8.41 9.12 3h9zA1 HIS 528 HA 0.01 0.14 0.90 -0.75 4.63 4.92 3h9zA1 HIS 528 HB2 -0.19 0.05 -0.34 -0.04 3.26 2.74 3h9zA1 HIS 528 HB3 -0.10 -0.06 -0.09 -0.04 3.20 2.90 3h9zA1 HIS 528 HD2 -0.29 0.06 -0.05 -0.04 6.97 6.64 3h9zA1 HIS 528 HE1 0.12 0.25 -0.10 -0.04 7.75 7.98 3h9zA1 GLU 529 H -0.57 0.27 0.15 -0.55 8.60 7.90 3h9zA1 GLU 529 HA -0.59 0.06 0.29 -0.75 4.29 3.29 3h9zA1 GLU 529 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.18 3h9zA1 GLU 529 HB3 -0.15 0.06 0.10 -0.04 1.99 1.96 3h9zA1 GLU 529 HG2 0.03 0.01 -0.08 -0.04 2.34 2.27 3h9zA1 GLU 529 HG3 0.25 -0.02 0.06 -0.04 2.34 2.59 3h9zA1 ALA 530 H 0.61 0.07 -0.50 -0.55 8.40 8.04 3h9zA1 ALA 530 HA 0.03 0.19 0.53 -0.75 4.34 4.34 3h9zA1 ALA 530 HB3 0.17 0.04 -0.12 -0.04 1.41 1.46 3h9zA1 ALA 531 H 0.03 0.50 -0.30 -0.55 8.40 8.09 3h9zA1 ALA 531 HA -0.03 0.14 0.73 -0.75 4.34 4.43 3h9zA1 ALA 531 HB3 -0.04 0.03 -0.21 -0.04 1.41 1.14 3h9zA1 SER 532 H -0.03 0.30 -0.00 -0.55 8.46 8.18 3h9zA1 SER 532 HA -0.05 -0.04 0.50 -0.75 4.49 4.14 3h9zA1 SER 532 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 3h9zA1 SER 532 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 3h9zA1 PRO 533 HA -0.03 0.04 0.39 -0.51 4.44 4.32 3h9zA1 PRO 533 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 3h9zA1 PRO 533 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 3h9zA1 PRO 533 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 3h9zA1 PRO 533 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 3h9zA1 PRO 533 HD2 -0.03 0.10 0.21 -0.04 3.68 3.92 3h9zA1 PRO 533 HD3 -0.03 0.15 0.42 -0.04 3.65 4.15 3h9zA1 SER 534 H -0.05 0.24 0.03 -0.55 8.46 8.14 3h9zA1 SER 534 HA -0.04 0.21 0.78 -0.75 4.49 4.68 3h9zA1 SER 534 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 3h9zA1 SER 534 HB3 -0.02 0.01 -0.10 -0.04 3.93 3.77 3h9zA1 GLN 535 H -0.10 0.20 0.02 -0.55 8.47 8.04 3h9zA1 GLN 535 HA -0.17 0.06 0.27 -0.75 4.36 3.76 3h9zA1 GLN 535 HB2 -0.12 0.03 0.11 -0.04 2.15 2.13 3h9zA1 GLN 535 HB3 -0.57 -0.06 -0.02 -0.04 2.02 1.32 3h9zA1 GLN 535 HG2 -0.14 0.06 -0.68 -0.04 2.40 1.59 3h9zA1 GLN 535 HG3 -0.53 -0.04 -0.15 -0.04 2.39 1.63 3h9zA1 GLN 535 HE21 -0.12 0.01 -0.13 -0.04 6.97 6.69 3h9zA1 GLN 535 HE22 -0.10 0.02 -0.15 -0.04 7.69 7.42 3h9zA1 THR 536 H -0.05 0.12 -0.26 -0.55 8.28 7.53 3h9zA1 THR 536 HA -0.03 0.26 0.98 -0.75 4.39 4.84 3h9zA1 THR 536 HB -0.02 -0.05 -0.09 -0.04 4.32 4.11 3h9zA1 THR 536 HG23 -0.03 -0.03 -0.30 -0.04 1.22 0.82 3h9zA1 VAL 537 H -0.08 0.65 0.34 -0.55 8.24 8.60 3h9zA1 VAL 537 HA -0.07 0.14 0.58 -0.75 4.13 4.02 3h9zA1 VAL 537 HB -0.12 -0.02 -0.02 -0.04 2.12 1.93 3h9zA1 VAL 537 HG13 -0.07 0.03 0.02 -0.04 0.97 0.90 3h9zA1 VAL 537 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.78 3h9zA1 GLN 538 H -0.09 0.28 0.19 -0.55 8.47 8.30 3h9zA1 GLN 538 HA -0.16 0.27 1.05 -0.75 4.36 4.76 3h9zA1 GLN 538 HB2 -0.11 0.02 -0.15 -0.04 2.15 1.87 3h9zA1 GLN 538 HB3 -0.10 -0.05 -0.27 -0.04 2.02 1.55 3h9zA1 GLN 538 HG2 -0.06 -0.02 -0.06 -0.04 2.40 2.22 3h9zA1 GLN 538 HG3 -0.06 -0.00 -0.25 -0.04 2.39 2.03 3h9zA1 GLN 538 HE21 -0.02 -0.00 -0.15 -0.04 6.97 6.76 3h9zA1 GLN 538 HE22 -0.03 -0.02 -0.17 -0.04 7.69 7.43 3h9zA1 ARG 539 H -0.16 0.58 0.28 -0.55 8.46 8.62 3h9zA1 ARG 539 HA -0.08 0.09 0.75 -0.75 4.34 4.35 3h9zA1 ARG 539 HB2 -0.16 0.01 -0.29 -0.04 1.90 1.41 3h9zA1 ARG 539 HB3 -0.14 -0.07 -0.03 -0.04 1.80 1.52 3h9zA1 ARG 539 HG2 -0.09 -0.00 0.11 -0.04 1.67 1.65 3h9zA1 ARG 539 HG3 -0.07 -0.05 0.22 -0.04 1.67 1.73 3h9zA1 ARG 539 HD2 -0.20 0.29 0.07 -0.04 3.22 3.33 3h9zA1 ARG 539 HD3 -0.09 -0.05 0.12 -0.04 3.22 3.16 3h9zA1 ALA 540 H -0.02 0.12 0.15 -0.55 8.40 8.11 3h9zA1 ALA 540 HA 0.07 0.26 0.92 -0.75 4.34 4.83 3h9zA1 ALA 540 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 3h9zA1 VAL 541 H 0.18 0.42 0.35 -0.55 8.24 8.64 3h9zA1 VAL 541 HA 0.08 0.11 0.48 -0.75 4.13 4.04 3h9zA1 VAL 541 HB 0.09 0.08 -0.25 -0.04 2.12 2.00 3h9zA1 VAL 541 HG13 0.25 0.01 -0.17 -0.04 0.97 1.02 3h9zA1 VAL 541 HG23 0.10 -0.01 -0.29 -0.04 0.95 0.70 3h9zA1 SER 542 H 0.07 0.24 0.12 -0.55 8.46 8.35 3h9zA1 SER 542 HA 0.18 0.14 0.87 -0.75 4.49 4.93 3h9zA1 SER 542 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 3h9zA1 SER 542 HB3 0.06 -0.06 0.07 -0.04 3.93 3.95 3h9zA1 VAL 543 H 0.04 0.13 0.05 -0.55 8.24 7.91 3h9zA1 VAL 543 HA -0.20 0.13 0.44 -0.75 4.13 3.75 3h9zA1 VAL 543 HB -0.77 -0.02 0.04 -0.04 2.12 1.33 3h9zA1 VAL 543 HG13 -1.14 0.03 -0.20 -0.04 0.97 -0.38 3h9zA1 VAL 543 HG23 -0.31 -0.00 -0.09 -0.04 0.95 0.51 3h9zA1 ASN 544 H -0.11 0.02 -0.13 -0.55 8.53 7.76 3h9zA1 ASN 544 HA -0.04 0.04 0.13 -0.75 4.76 4.13 3h9zA1 ASN 544 HB2 -0.07 0.36 -0.07 -0.04 2.88 3.06 3h9zA1 ASN 544 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.77 3h9zA1 ASN 544 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 3h9zA1 ASN 544 HD22 -0.01 0.09 -0.11 -0.04 7.74 7.67