============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 11 1.000 115.965 -3.087 42.465 -99.200 -91.000 TYR 27 0.840 117.411 -1.706 37.752 -99.200 -91.000 HIS 50 0.900 112.767 3.438 26.448 -99.200 -91.000 TRP 54 1.040 108.057 3.974 25.475 -99.200 -91.000 TRP6 54 1.020 107.414 6.177 26.054 -99.200 -91.000 TRP 70 1.040 119.567 -4.508 50.114 -99.200 -91.000 TRP6 70 1.020 117.228 -4.291 50.367 -99.200 -91.000 PHE 109 1.000 97.974 -11.102 47.651 -99.200 -91.000 TYR 112 0.840 102.860 -7.269 37.583 -99.200 -91.000 PHE 114 1.000 99.645 0.380 29.578 -99.200 -91.000 PHE 121 1.000 103.171 9.255 28.683 -99.200 -91.000 TYR 130 0.840 89.293 -8.901 30.146 -99.200 -91.000 TYR 138 0.840 85.593 -18.494 28.311 -99.200 -91.000 TYR 142 0.840 89.446 -7.469 19.222 -99.200 -91.000 TYR 150 0.840 89.029 -15.897 15.716 -99.200 -91.000 TYR 159 0.840 86.665 -23.240 22.359 -99.200 -91.000 TYR 168 0.840 95.438 -20.563 14.563 -99.200 -91.000 TYR 179 0.840 105.869 -17.391 35.842 -99.200 -91.000 TYR 186 0.840 103.585 -22.885 21.242 -99.200 -91.000 TYR 196 0.840 100.188 -11.097 26.496 -99.200 -91.000 PHE 197 1.000 105.435 -10.748 20.242 -99.200 -91.000 PHE 205 1.000 93.791 -16.171 16.208 -99.200 -91.000 TYR 212 0.840 94.642 -5.805 28.854 -99.200 -91.000 TRP 214 1.040 98.527 -8.999 33.333 -99.200 -91.000 TRP6 214 1.020 100.275 -9.935 32.043 -99.200 -91.000 TYR 216 0.840 99.678 -16.631 44.335 -99.200 -91.000 TRP 224 1.040 107.889 -13.245 43.325 -99.200 -91.000 TRP6 224 1.020 106.492 -11.722 44.475 -99.200 -91.000 TRP 237 1.040 83.651 4.582 33.916 -99.200 -91.000 TRP6 237 1.020 85.589 5.794 34.541 -99.200 -91.000 PHE 239 1.000 96.827 4.245 33.648 -99.200 -91.000 HIS 255 0.900 84.406 -1.750 55.715 -99.200 -91.000 TYR 264 0.840 97.453 7.049 37.769 -99.200 -91.000 HIS 271 0.900 94.344 8.819 27.949 -99.200 -91.000 TYR 282 0.840 86.777 -3.167 48.094 -99.200 -91.000 HIS 286 0.900 92.316 -13.561 54.246 -99.200 -91.000 TRP 290 1.040 92.403 -8.593 43.849 -99.200 -91.000 TRP6 290 1.020 93.582 -7.345 45.471 -99.200 -91.000 HIS 291 0.900 84.793 -7.228 44.982 -99.200 -91.000 HIS 308 0.900 81.460 9.279 37.595 -99.200 -91.000 PHE 334 1.000 98.449 11.165 53.441 -99.200 -91.000 TRP 353 1.040 87.679 7.953 48.123 -99.200 -91.000 TRP6 353 1.020 89.493 7.448 49.552 -99.200 -91.000 TYR 360 0.840 96.774 18.438 55.568 -99.200 -91.000 TYR 367 0.840 101.543 15.949 37.859 -99.200 -91.000 HIS 373 0.900 99.115 4.226 62.284 -99.200 -91.000 HIS 375 0.900 108.568 7.980 69.485 -99.200 -91.000 TYR 380 0.840 103.792 11.149 66.435 -99.200 -91.000 HIS 396 0.900 107.230 16.836 53.823 -99.200 -91.000 TRP 408 1.040 101.129 18.129 57.406 -99.200 -91.000 TRP6 408 1.020 102.028 16.020 56.830 -99.200 -91.000 HIS 411 0.900 107.074 20.101 57.057 -99.200 -91.000 PHE 419 1.000 113.341 11.803 47.465 -99.200 -91.000 TYR 421 0.840 107.160 8.041 40.451 -99.200 -91.000 TYR 432 0.840 109.744 5.083 61.511 -99.200 -91.000 TYR 436 0.840 116.713 7.817 48.367 -99.200 -91.000 HIS 438 0.900 120.395 11.256 44.323 -99.200 -91.000 TYR 446 0.840 114.756 9.499 38.694 -99.200 -91.000 PHE 450 1.000 116.924 0.448 53.198 -99.200 -91.000 PHE 453 1.000 113.299 7.787 58.016 -99.200 -91.000 TRP 455 1.040 110.275 10.091 67.417 -99.200 -91.000 TRP6 455 1.020 108.287 9.879 66.158 -99.200 -91.000 PHE 457 1.000 116.442 12.402 59.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h71A1 GLY 320 HA2 0.07 -0.07 0.11 -0.51 4.01 3.60 3h71A1 GLY 320 HA3 0.05 -0.09 0.18 -0.51 4.01 3.65 3h71A1 ALA 321 H 0.05 0.08 0.00 -0.55 8.40 7.99 3h71A1 ALA 321 HA 0.11 -0.19 0.17 -0.75 4.34 3.69 3h71A1 ALA 321 HB3 0.08 0.04 -0.07 -0.04 1.41 1.41 3h71A1 ALA 322 H 0.16 0.00 0.20 -0.55 8.40 8.21 3h71A1 ALA 322 HA 0.04 0.17 0.83 -0.75 4.34 4.63 3h71A1 ALA 322 HB3 0.06 0.02 -0.05 -0.04 1.41 1.39 3h71A1 LEU 323 H -0.04 0.27 0.08 -0.55 8.37 8.13 3h71A1 LEU 323 HA -0.19 0.23 0.91 -0.75 4.35 4.55 3h71A1 LEU 323 HB2 -0.92 -0.00 -0.05 -0.04 1.64 0.62 3h71A1 LEU 323 HB3 -0.23 -0.07 0.09 -0.04 1.64 1.39 3h71A1 LEU 323 HG -0.21 0.16 -0.19 -0.04 1.64 1.35 3h71A1 LEU 323 HD13 -0.50 0.01 -0.04 -0.04 0.93 0.36 3h71A1 LEU 323 HD23 -0.38 0.02 -0.01 -0.04 0.89 0.48 3h71A1 THR 324 H -0.06 0.60 0.31 -0.55 8.28 8.58 3h71A1 THR 324 HA -0.01 -0.00 0.50 -0.75 4.39 4.12 3h71A1 THR 324 HB 0.04 0.00 0.17 -0.04 4.32 4.49 3h71A1 THR 324 HG23 0.02 0.06 0.08 -0.04 1.22 1.33 3h71A1 GLU 325 H 0.02 0.02 0.19 -0.55 8.60 8.29 3h71A1 GLU 325 HA 0.01 0.07 0.51 -0.75 4.29 4.12 3h71A1 GLU 325 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 3h71A1 GLU 325 HB3 0.03 0.03 0.10 -0.04 1.99 2.10 3h71A1 GLU 325 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 3h71A1 GLU 325 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 3h71A1 LYS 326 H 0.04 0.03 0.15 -0.55 8.42 8.08 3h71A1 LYS 326 HA 0.08 0.31 0.51 -0.75 4.32 4.46 3h71A1 LYS 326 HB2 0.09 0.01 -0.06 -0.04 1.87 1.86 3h71A1 LYS 326 HB3 0.11 0.03 0.06 -0.04 1.79 1.94 3h71A1 LYS 326 HG2 0.05 -0.07 0.03 -0.04 1.46 1.44 3h71A1 LYS 326 HG3 0.05 -0.03 -0.33 -0.04 1.46 1.10 3h71A1 LYS 326 HD2 0.08 0.03 -0.16 -0.04 1.69 1.60 3h71A1 LYS 326 HD3 0.06 0.03 -0.07 -0.04 1.68 1.66 3h71A1 LYS 326 HE2 0.26 0.00 -0.13 -0.04 2.99 3.08 3h71A1 LYS 326 HE3 0.10 -0.04 -0.08 -0.04 2.99 2.94 3h71A1 THR 327 H 0.09 0.55 0.37 -0.55 8.28 8.73 3h71A1 THR 327 HA 0.04 0.10 0.87 -0.75 4.39 4.65 3h71A1 THR 327 HB 0.23 -0.01 0.13 -0.04 4.32 4.63 3h71A1 THR 327 HG23 0.09 0.02 -0.12 -0.04 1.22 1.17 3h71A1 ASP 328 H -0.03 0.15 0.07 -0.55 8.40 8.04 3h71A1 ASP 328 HA -0.14 0.11 0.68 -0.75 4.63 4.52 3h71A1 ASP 328 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.64 3h71A1 ASP 328 HB3 -0.09 0.03 -0.16 -0.04 2.70 2.44 3h71A1 ILE 329 H -0.31 0.61 0.39 -0.55 8.25 8.40 3h71A1 ILE 329 HA -0.68 0.11 0.67 -0.75 4.18 3.52 3h71A1 ILE 329 HB -0.62 0.05 -0.02 -0.04 1.89 1.25 3h71A1 ILE 329 HG12 -0.42 0.04 -0.04 -0.04 1.49 1.03 3h71A1 ILE 329 HG13 -0.87 -0.02 -0.17 -0.04 1.21 0.11 3h71A1 ILE 329 HG23 -1.50 -0.01 -0.15 -0.04 0.93 -0.78 3h71A1 ILE 329 HD13 -1.22 -0.00 -0.34 -0.04 0.88 -0.73 3h71A1 PHE 330 H -0.26 0.44 0.16 -0.55 8.34 8.13 3h71A1 PHE 330 HA -0.61 0.15 0.77 -0.75 4.62 4.19 3h71A1 PHE 330 HB2 -0.46 -0.11 0.10 -0.04 3.15 2.64 3h71A1 PHE 330 HB3 -1.84 0.05 -0.08 -0.04 3.06 1.15 3h71A1 PHE 330 HD2 -0.53 -0.05 -0.16 -0.04 7.28 6.50 3h71A1 PHE 330 HE2 -0.16 -0.03 -0.37 -0.04 7.38 6.78 3h71A1 PHE 330 HZ -0.10 0.13 -0.24 -0.04 7.32 7.07 3h71A1 GLU 331 H -0.14 0.18 -0.01 -0.55 8.60 8.09 3h71A1 GLU 331 HA 0.02 0.07 0.87 -0.75 4.29 4.49 3h71A1 GLU 331 HB2 0.01 -0.06 0.07 -0.04 2.09 2.08 3h71A1 GLU 331 HB3 0.02 0.10 -0.02 -0.04 1.99 2.05 3h71A1 GLU 331 HG2 -0.04 -0.01 -0.14 -0.04 2.34 2.11 3h71A1 GLU 331 HG3 -0.10 -0.01 -0.34 -0.04 2.34 1.84 3h71A1 SER 332 H 0.09 0.07 0.18 -0.55 8.46 8.25 3h71A1 SER 332 HA 0.13 0.10 0.42 -0.75 4.49 4.38 3h71A1 SER 332 HB2 -0.01 0.14 0.13 -0.04 3.95 4.17 3h71A1 SER 332 HB3 0.09 0.17 0.01 -0.04 3.93 4.15 3h71A1 GLY 333 H -0.02 0.50 0.20 -0.55 8.43 8.57 3h71A1 GLY 333 HA2 0.00 -0.01 0.48 -0.51 4.01 3.97 3h71A1 GLY 333 HA3 -0.02 0.31 0.20 -0.51 4.01 3.98 3h71A1 ARG 334 H -0.02 0.27 0.11 -0.55 8.46 8.27 3h71A1 ARG 334 HA -0.03 0.12 0.90 -0.75 4.34 4.58 3h71A1 ARG 334 HB2 -0.02 0.05 -0.07 -0.04 1.90 1.82 3h71A1 ARG 334 HB3 -0.02 0.05 -0.21 -0.04 1.80 1.58 3h71A1 ARG 334 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 3h71A1 ARG 334 HG3 -0.01 -0.02 -0.14 -0.04 1.67 1.45 3h71A1 ARG 334 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 3h71A1 ARG 334 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 3h71A1 ASN 335 H -0.04 0.68 0.24 -0.55 8.53 8.87 3h71A1 ASN 335 HA -0.03 0.02 0.35 -0.75 4.76 4.34 3h71A1 ASN 335 HB2 -0.02 0.11 -0.18 -0.04 2.88 2.75 3h71A1 ASN 335 HB3 -0.02 -0.01 0.23 -0.04 2.79 2.95 3h71A1 ASN 335 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.94 3h71A1 ASN 335 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 3h71A1 GLY 336 H -0.05 0.08 -0.38 -0.55 8.43 7.54 3h71A1 GLY 336 HA2 -0.05 -0.02 0.22 -0.51 4.01 3.65 3h71A1 GLY 336 HA3 -0.04 0.07 0.48 -0.51 4.01 4.02 3h71A1 LYS 337 H -0.03 0.50 -0.40 -0.55 8.42 7.93 3h71A1 LYS 337 HA -0.02 0.14 0.66 -0.75 4.32 4.34 3h71A1 LYS 337 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 3h71A1 LYS 337 HB3 -0.02 0.02 0.10 -0.04 1.79 1.86 3h71A1 LYS 337 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.34 3h71A1 LYS 337 HG3 -0.02 0.09 -0.09 -0.04 1.46 1.40 3h71A1 LYS 337 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 3h71A1 LYS 337 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 3h71A1 LYS 337 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 3h71A1 LYS 337 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 3h71A1 PRO 338 HA -0.04 0.08 0.11 -0.51 4.44 4.08 3h71A1 PRO 338 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 3h71A1 PRO 338 HB3 -0.04 0.08 -0.37 -0.04 2.02 1.66 3h71A1 PRO 338 HG2 -0.02 0.01 0.04 -0.04 2.03 2.01 3h71A1 PRO 338 HG3 -0.03 0.12 -0.01 -0.04 2.03 2.06 3h71A1 PRO 338 HD2 -0.02 0.05 0.17 -0.04 3.68 3.85 3h71A1 PRO 338 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 3h71A1 ASN 339 H -0.02 0.60 0.03 -0.55 8.53 8.60 3h71A1 ASN 339 HA 0.01 0.14 0.54 -0.75 4.76 4.70 3h71A1 ASN 339 HB2 0.04 -0.07 0.01 -0.04 2.88 2.82 3h71A1 ASN 339 HB3 0.04 0.13 -0.23 -0.04 2.79 2.68 3h71A1 ASN 339 HD21 0.21 -0.10 -0.02 -0.04 7.03 7.08 3h71A1 ASN 339 HD22 0.20 0.70 0.10 -0.04 7.74 8.69 3h71A1 LYS 340 H 0.02 0.20 0.10 -0.55 8.42 8.19 3h71A1 LYS 340 HA 0.01 0.11 0.35 -0.75 4.32 4.04 3h71A1 LYS 340 HB2 0.01 0.01 0.09 -0.04 1.87 1.95 3h71A1 LYS 340 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 3h71A1 LYS 340 HG2 0.03 -0.00 0.05 -0.04 1.46 1.49 3h71A1 LYS 340 HG3 0.03 0.04 -0.22 -0.04 1.46 1.27 3h71A1 LYS 340 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3h71A1 LYS 340 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3h71A1 LYS 340 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3h71A1 LYS 340 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3h71A1 ASP 341 H 0.03 0.04 -0.39 -0.55 8.40 7.54 3h71A1 ASP 341 HA 0.02 0.23 0.81 -0.75 4.63 4.93 3h71A1 ASP 341 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.71 3h71A1 ASP 341 HB3 0.04 0.05 0.11 -0.04 2.70 2.85 3h71A1 GLY 342 H -0.00 0.53 -0.40 -0.55 8.43 8.01 3h71A1 GLY 342 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 3h71A1 GLY 342 HA3 -0.02 0.10 0.46 -0.51 4.01 4.04 3h71A1 ILE 343 H -0.02 -0.06 -0.25 -0.55 8.25 7.37 3h71A1 ILE 343 HA -0.12 0.27 0.91 -0.75 4.18 4.49 3h71A1 ILE 343 HB -0.06 -0.09 -0.05 -0.04 1.89 1.64 3h71A1 ILE 343 HG12 -0.13 0.04 -0.17 -0.04 1.49 1.19 3h71A1 ILE 343 HG13 -0.05 0.04 -0.47 -0.04 1.21 0.69 3h71A1 ILE 343 HG23 -0.48 -0.01 -0.40 -0.04 0.93 0.00 3h71A1 ILE 343 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3h71A1 LYS 344 H -0.14 0.60 0.27 -0.55 8.42 8.59 3h71A1 LYS 344 HA -0.07 0.01 0.59 -0.75 4.32 4.09 3h71A1 LYS 344 HB2 -0.13 0.08 -0.17 -0.04 1.87 1.60 3h71A1 LYS 344 HB3 -0.09 -0.12 -0.23 -0.04 1.79 1.32 3h71A1 LYS 344 HG2 -0.05 -0.08 -0.52 -0.04 1.46 0.76 3h71A1 LYS 344 HG3 -0.07 0.16 -0.03 -0.04 1.46 1.48 3h71A1 LYS 344 HD2 -0.04 0.17 -0.33 -0.04 1.69 1.44 3h71A1 LYS 344 HD3 -0.04 -0.10 -0.17 -0.04 1.68 1.33 3h71A1 LYS 344 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.92 3h71A1 LYS 344 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.91 3h71A1 SER 345 H -0.24 0.56 0.06 -0.55 8.46 8.29 3h71A1 SER 345 HA -0.10 0.11 0.84 -0.75 4.49 4.60 3h71A1 SER 345 HB2 -0.13 -0.04 -0.31 -0.04 3.95 3.43 3h71A1 SER 345 HB3 -0.19 0.11 -0.25 -0.04 3.93 3.56 3h71A1 TYR 346 H 0.03 0.35 0.31 -0.55 8.29 8.43 3h71A1 TYR 346 HA -0.13 0.31 0.90 -0.75 4.56 4.88 3h71A1 TYR 346 HB2 -0.01 0.10 0.01 -0.04 3.06 3.13 3h71A1 TYR 346 HB3 -0.10 -0.02 -0.06 -0.04 2.98 2.75 3h71A1 TYR 346 HD2 -0.18 0.09 -0.43 -0.04 7.15 6.59 3h71A1 TYR 346 HE2 -0.05 0.05 -0.16 -0.04 6.85 6.65 3h71A1 ARG 347 H -0.04 0.56 0.30 -0.55 8.46 8.73 3h71A1 ARG 347 HA -0.01 0.05 0.50 -0.75 4.34 4.13 3h71A1 ARG 347 HB2 -0.11 0.04 -0.09 -0.04 1.90 1.70 3h71A1 ARG 347 HB3 -0.16 -0.07 0.07 -0.04 1.80 1.60 3h71A1 ARG 347 HG2 0.13 0.03 0.02 -0.04 1.67 1.81 3h71A1 ARG 347 HG3 -0.06 0.05 -0.32 -0.04 1.67 1.30 3h71A1 ARG 347 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 3h71A1 ARG 347 HD3 -0.12 0.07 -0.05 -0.04 3.22 3.08 3h71A1 ILE 348 H -0.20 0.06 0.11 -0.55 8.25 7.67 3h71A1 ILE 348 HA -0.02 0.04 0.36 -0.75 4.18 3.81 3h71A1 ILE 348 HB -0.04 0.07 0.18 -0.04 1.89 2.06 3h71A1 ILE 348 HG12 -0.13 -0.10 -0.54 -0.04 1.49 0.69 3h71A1 ILE 348 HG13 -0.05 -0.01 -0.07 -0.04 1.21 1.04 3h71A1 ILE 348 HG23 0.12 0.00 0.01 -0.04 0.93 1.02 3h71A1 ILE 348 HD13 -0.39 0.01 0.03 -0.04 0.88 0.49 3h71A1 PRO 349 HA 0.00 0.41 0.53 -0.51 4.44 4.87 3h71A1 PRO 349 HB2 0.08 0.05 -0.24 -0.04 2.28 2.12 3h71A1 PRO 349 HB3 0.02 -0.05 -0.19 -0.04 2.02 1.76 3h71A1 PRO 349 HG2 0.08 0.04 -0.27 -0.04 2.03 1.84 3h71A1 PRO 349 HG3 0.01 0.07 -0.28 -0.04 2.03 1.80 3h71A1 PRO 349 HD2 0.07 -0.02 0.07 -0.04 3.68 3.76 3h71A1 PRO 349 HD3 -0.04 0.02 -0.09 -0.04 3.65 3.49 3h71A1 ALA 350 H 0.08 0.49 0.26 -0.55 8.40 8.68 3h71A1 ALA 350 HA 0.12 0.06 0.68 -0.75 4.34 4.45 3h71A1 ALA 350 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 3h71A1 LEU 351 H 0.16 0.22 0.08 -0.55 8.37 8.28 3h71A1 LEU 351 HA 0.20 0.33 1.11 -0.75 4.35 5.24 3h71A1 LEU 351 HB2 0.22 -0.04 -0.11 -0.04 1.64 1.67 3h71A1 LEU 351 HB3 0.21 0.05 -0.13 -0.04 1.64 1.73 3h71A1 LEU 351 HG 0.25 -0.03 -0.39 -0.04 1.64 1.42 3h71A1 LEU 351 HD13 0.31 0.02 -0.17 -0.04 0.93 1.05 3h71A1 LEU 351 HD23 0.40 -0.02 -0.30 -0.04 0.89 0.94 3h71A1 LEU 352 H 0.21 0.59 0.26 -0.55 8.37 8.88 3h71A1 LEU 352 HA 0.17 0.20 0.93 -0.75 4.35 4.90 3h71A1 LEU 352 HB2 0.19 0.08 -0.23 -0.04 1.64 1.64 3h71A1 LEU 352 HB3 0.20 -0.03 0.02 -0.04 1.64 1.78 3h71A1 LEU 352 HG 0.15 -0.04 -0.55 -0.04 1.64 1.16 3h71A1 LEU 352 HD13 0.17 0.00 -0.05 -0.04 0.93 1.01 3h71A1 LEU 352 HD23 0.20 -0.02 -0.24 -0.04 0.89 0.79 3h71A1 LYS 353 H 0.14 0.23 0.13 -0.55 8.42 8.36 3h71A1 LYS 353 HA 0.08 0.26 0.80 -0.75 4.32 4.71 3h71A1 LYS 353 HB2 0.10 -0.03 0.00 -0.04 1.87 1.91 3h71A1 LYS 353 HB3 0.10 -0.03 0.21 -0.04 1.79 2.03 3h71A1 LYS 353 HG2 0.05 0.04 0.02 -0.04 1.46 1.52 3h71A1 LYS 353 HG3 0.05 0.08 -0.21 -0.04 1.46 1.34 3h71A1 LYS 353 HD2 0.02 0.10 -0.23 -0.04 1.69 1.54 3h71A1 LYS 353 HD3 0.05 -0.08 -0.07 -0.04 1.68 1.54 3h71A1 LYS 353 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 3h71A1 LYS 353 HE3 0.01 -0.10 0.03 -0.04 2.99 2.88 3h71A1 THR 354 H 0.06 0.64 0.16 -0.55 8.28 8.59 3h71A1 THR 354 HA 0.07 0.20 0.57 -0.75 4.39 4.48 3h71A1 THR 354 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 3h71A1 THR 354 HG23 0.08 0.08 -0.15 -0.04 1.22 1.19 3h71A1 ASP 355 H 0.03 0.19 0.13 -0.55 8.40 8.21 3h71A1 ASP 355 HA 0.03 0.14 0.38 -0.75 4.63 4.42 3h71A1 ASP 355 HB2 0.01 0.04 0.10 -0.04 2.71 2.83 3h71A1 ASP 355 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 3h71A1 LYS 356 H 0.01 -0.00 -0.32 -0.55 8.42 7.55 3h71A1 LYS 356 HA -0.01 0.17 0.59 -0.75 4.32 4.32 3h71A1 LYS 356 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.78 3h71A1 LYS 356 HB3 -0.02 0.04 0.10 -0.04 1.79 1.86 3h71A1 LYS 356 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 3h71A1 LYS 356 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.33 3h71A1 LYS 356 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 3h71A1 LYS 356 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3h71A1 LYS 356 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 3h71A1 LYS 356 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.88 3h71A1 GLY 357 H 0.01 0.54 -0.43 -0.55 8.43 8.00 3h71A1 GLY 357 HA2 -0.00 0.10 0.26 -0.51 4.01 3.86 3h71A1 GLY 357 HA3 -0.02 0.12 0.63 -0.51 4.01 4.23 3h71A1 THR 358 H -0.01 -0.11 -0.30 -0.55 8.28 7.31 3h71A1 THR 358 HA -0.08 0.16 0.52 -0.75 4.39 4.23 3h71A1 THR 358 HB 0.01 -0.10 -0.02 -0.04 4.32 4.17 3h71A1 THR 358 HG23 -0.03 0.05 -0.15 -0.04 1.22 1.05 3h71A1 LEU 359 H -0.18 0.55 0.40 -0.55 8.37 8.60 3h71A1 LEU 359 HA 0.06 0.32 1.00 -0.75 4.35 4.97 3h71A1 LEU 359 HB2 -0.46 -0.16 0.18 -0.04 1.64 1.16 3h71A1 LEU 359 HB3 0.09 0.05 -0.09 -0.04 1.64 1.65 3h71A1 LEU 359 HG -0.10 0.01 -0.12 -0.04 1.64 1.39 3h71A1 LEU 359 HD13 -0.07 -0.02 -0.29 -0.04 0.93 0.51 3h71A1 LEU 359 HD23 0.11 0.03 -0.17 -0.04 0.89 0.83 3h71A1 ILE 360 H 0.18 0.78 0.31 -0.55 8.25 8.97 3h71A1 ILE 360 HA 0.27 0.25 1.05 -0.75 4.18 5.00 3h71A1 ILE 360 HB 0.22 -0.03 0.09 -0.04 1.89 2.13 3h71A1 ILE 360 HG12 0.19 0.04 -0.15 -0.04 1.49 1.54 3h71A1 ILE 360 HG13 0.14 -0.08 -0.33 -0.04 1.21 0.89 3h71A1 ILE 360 HG23 0.30 0.01 -0.25 -0.04 0.93 0.95 3h71A1 ILE 360 HD13 0.22 0.00 -0.24 -0.04 0.88 0.81 3h71A1 ALA 361 H 0.34 0.64 0.29 -0.55 8.40 9.13 3h71A1 ALA 361 HA 0.19 0.29 1.08 -0.75 4.34 5.15 3h71A1 ALA 361 HB3 -0.12 -0.03 0.01 -0.04 1.41 1.22 3h71A1 GLY 362 H 0.14 0.77 0.38 -0.55 8.43 9.17 3h71A1 GLY 362 HA2 0.04 0.33 1.09 -0.51 4.01 4.97 3h71A1 GLY 362 HA3 0.03 0.01 0.34 -0.51 4.01 3.87 3h71A1 ALA 363 H -0.23 0.73 0.36 -0.55 8.40 8.71 3h71A1 ALA 363 HA -0.17 0.29 0.44 -0.75 4.34 4.14 3h71A1 ALA 363 HB3 -0.76 -0.02 -0.19 -0.04 1.41 0.40 3h71A1 ASP 364 H -0.14 0.72 0.34 -0.55 8.40 8.78 3h71A1 ASP 364 HA -0.14 0.22 0.63 -0.75 4.63 4.58 3h71A1 ASP 364 HB2 -0.11 0.05 0.18 -0.04 2.71 2.79 3h71A1 ASP 364 HB3 -0.13 -0.02 -0.09 -0.04 2.70 2.42 3h71A1 GLU 365 H -0.15 0.79 0.26 -0.55 8.60 8.95 3h71A1 GLU 365 HA -0.53 0.12 0.82 -0.75 4.29 3.94 3h71A1 GLU 365 HB2 -0.01 0.09 -0.06 -0.04 2.09 2.06 3h71A1 GLU 365 HB3 -0.12 -0.12 0.24 -0.04 1.99 1.95 3h71A1 GLU 365 HG2 -0.19 -0.07 -0.10 -0.04 2.34 1.94 3h71A1 GLU 365 HG3 -0.43 0.03 -0.08 -0.04 2.34 1.82 3h71A1 ARG 366 H -0.40 0.49 0.06 -0.55 8.46 8.06 3h71A1 ARG 366 HA -0.24 0.20 0.80 -0.75 4.34 4.35 3h71A1 ARG 366 HB2 -0.25 -0.09 0.03 -0.04 1.90 1.54 3h71A1 ARG 366 HB3 -0.29 0.17 0.08 -0.04 1.80 1.72 3h71A1 ARG 366 HG2 -0.18 0.03 -0.22 -0.04 1.67 1.25 3h71A1 ARG 366 HG3 -0.19 -0.03 -0.29 -0.04 1.67 1.12 3h71A1 ARG 366 HD2 -0.17 -0.05 -0.18 -0.04 3.22 2.78 3h71A1 ARG 366 HD3 -0.21 0.22 -0.20 -0.04 3.22 2.99 3h71A1 ARG 367 H -0.21 0.58 0.32 -0.55 8.46 8.60 3h71A1 ARG 367 HA -0.20 -0.12 0.48 -0.75 4.34 3.74 3h71A1 ARG 367 HB2 -0.13 0.04 0.12 -0.04 1.90 1.89 3h71A1 ARG 367 HB3 -0.13 -0.00 0.22 -0.04 1.80 1.85 3h71A1 ARG 367 HG2 -0.09 -0.04 -0.13 -0.04 1.67 1.38 3h71A1 ARG 367 HG3 -0.09 0.13 0.14 -0.04 1.67 1.81 3h71A1 ARG 367 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.09 3h71A1 ARG 367 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 3h71A1 LEU 368 H -0.28 0.16 0.09 -0.55 8.37 7.80 3h71A1 LEU 368 HA -0.10 0.18 0.71 -0.75 4.35 4.38 3h71A1 LEU 368 HB2 -0.34 0.05 0.09 -0.04 1.64 1.39 3h71A1 LEU 368 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 3h71A1 LEU 368 HG -0.11 -0.03 0.10 -0.04 1.64 1.56 3h71A1 LEU 368 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 3h71A1 LEU 368 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.78 3h71A1 HIS 369 H -0.46 0.38 -0.05 -0.55 8.41 7.74 3h71A1 HIS 369 HA -0.13 0.08 0.32 -0.75 4.63 4.15 3h71A1 HIS 369 HB2 -0.18 -0.17 0.15 -0.04 3.26 3.02 3h71A1 HIS 369 HB3 -0.10 0.23 0.13 -0.04 3.20 3.41 3h71A1 HIS 369 HD2 -0.02 -0.00 -0.19 -0.04 6.97 6.71 3h71A1 HIS 369 HE1 -1.03 0.05 -0.29 -0.04 7.75 6.44 3h71A1 SER 370 H -0.06 0.08 0.10 -0.55 8.46 8.04 3h71A1 SER 370 HA -0.17 0.24 0.64 -0.75 4.49 4.45 3h71A1 SER 370 HB2 -0.16 -0.10 0.05 -0.04 3.95 3.70 3h71A1 SER 370 HB3 -0.17 0.05 0.13 -0.04 3.93 3.90 3h71A1 SER 371 H 0.04 -0.03 -0.24 -0.55 8.46 7.68 3h71A1 SER 371 HA -0.48 0.09 0.42 -0.75 4.49 3.76 3h71A1 SER 371 HB2 -1.51 0.05 -0.07 -0.04 3.95 2.38 3h71A1 SER 371 HB3 -2.69 0.01 -0.03 -0.04 3.93 1.17 3h71A1 ASP 372 H -0.53 0.08 0.05 -0.55 8.40 7.46 3h71A1 ASP 372 HA -0.09 0.17 0.38 -0.75 4.63 4.34 3h71A1 ASP 372 HB2 0.44 -0.04 0.13 -0.04 2.71 3.20 3h71A1 ASP 372 HB3 0.16 0.02 0.15 -0.04 2.70 2.99 3h71A1 TRP 373 H -0.32 0.69 -0.41 -0.55 7.97 7.39 3h71A1 TRP 373 HA 0.01 0.13 0.26 -0.75 4.62 4.27 3h71A1 TRP 373 HB2 0.01 0.10 0.18 -0.04 3.23 3.48 3h71A1 TRP 373 HB3 -0.01 0.12 -0.33 -0.04 3.23 2.97 3h71A1 TRP 373 HD1 0.14 0.28 -0.11 -0.04 7.22 7.50 3h71A1 TRP 373 HE1 -0.21 -0.06 -0.20 -0.04 10.20 9.69 3h71A1 TRP 373 HE3 0.15 0.18 -0.40 -0.04 7.59 7.47 3h71A1 TRP 373 HZ2 -0.21 -0.03 -0.09 -0.04 7.44 7.07 3h71A1 TRP 373 HZ3 -0.17 0.01 -0.05 -0.04 7.13 6.87 3h71A1 TRP 373 HH2 -0.29 -0.00 -0.05 -0.04 7.19 6.81 3h71A1 GLY 374 H 0.35 0.23 0.12 -0.55 8.43 8.58 3h71A1 GLY 374 HA2 0.20 -0.04 0.22 -0.51 4.01 3.88 3h71A1 GLY 374 HA3 0.02 0.08 0.67 -0.51 4.01 4.28 3h71A1 ASP 375 H -0.09 0.04 0.13 -0.55 8.40 7.93 3h71A1 ASP 375 HA -0.01 0.22 0.58 -0.75 4.63 4.66 3h71A1 ASP 375 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.72 3h71A1 ASP 375 HB3 -0.09 -0.15 0.26 -0.04 2.70 2.68 3h71A1 ILE 376 H -0.03 0.36 0.20 -0.55 8.25 8.23 3h71A1 ILE 376 HA -0.13 0.33 1.11 -0.75 4.18 4.74 3h71A1 ILE 376 HB -0.04 0.10 0.13 -0.04 1.89 2.04 3h71A1 ILE 376 HG12 -0.17 -0.05 -0.27 -0.04 1.49 0.96 3h71A1 ILE 376 HG13 -0.09 -0.09 -0.86 -0.04 1.21 0.13 3h71A1 ILE 376 HG23 -0.11 -0.05 -0.19 -0.04 0.93 0.54 3h71A1 ILE 376 HD13 -0.07 0.02 -0.20 -0.04 0.88 0.60 3h71A1 GLY 377 H -0.12 0.43 0.26 -0.55 8.43 8.45 3h71A1 GLY 377 HA2 -0.08 0.34 0.97 -0.51 4.01 4.73 3h71A1 GLY 377 HA3 -0.08 -0.04 0.31 -0.51 4.01 3.69 3h71A1 VAL 379 HA -0.12 -0.09 0.46 -0.75 4.13 3.63 3h71A1 VAL 379 HB 0.07 -0.04 -0.09 -0.04 2.12 2.02 3h71A1 VAL 379 HG13 -0.02 -0.04 -0.35 -0.04 0.97 0.52 3h71A1 VAL 379 HG23 -0.11 0.03 -0.21 -0.04 0.95 0.61 3h71A1 ILE 380 H 0.05 0.48 0.36 -0.55 8.25 8.59 3h71A1 ILE 380 HA 0.23 0.41 0.98 -0.75 4.18 5.05 3h71A1 ILE 380 HB 0.22 -0.07 -0.06 -0.04 1.89 1.94 3h71A1 ILE 380 HG12 0.20 -0.01 -0.15 -0.04 1.49 1.49 3h71A1 ILE 380 HG13 0.13 0.02 0.06 -0.04 1.21 1.38 3h71A1 ILE 380 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 3h71A1 ILE 380 HD13 0.32 0.00 -0.32 -0.04 0.88 0.85 3h71A1 ARG 381 H 0.26 0.50 0.33 -0.55 8.46 8.99 3h71A1 ARG 381 HA 0.16 0.20 0.64 -0.75 4.34 4.59 3h71A1 ARG 381 HB2 -0.18 -0.03 0.01 -0.04 1.90 1.66 3h71A1 ARG 381 HB3 0.13 0.00 -0.08 -0.04 1.80 1.82 3h71A1 ARG 381 HG2 0.00 0.02 -0.22 -0.04 1.67 1.43 3h71A1 ARG 381 HG3 -0.11 -0.02 -0.38 -0.04 1.67 1.12 3h71A1 ARG 381 HD2 -0.50 -0.04 -0.05 -0.04 3.22 2.59 3h71A1 ARG 381 HD3 -0.89 -0.02 -0.09 -0.04 3.22 2.18 3h71A1 ARG 382 H 0.18 0.18 0.11 -0.55 8.46 8.37 3h71A1 ARG 382 HA 0.18 0.41 1.17 -0.75 4.34 5.34 3h71A1 ARG 382 HB2 0.06 -0.08 0.07 -0.04 1.90 1.91 3h71A1 ARG 382 HB3 0.03 -0.01 -0.05 -0.04 1.80 1.73 3h71A1 ARG 382 HG2 0.16 0.05 -0.14 -0.04 1.67 1.71 3h71A1 ARG 382 HG3 0.18 -0.02 -0.27 -0.04 1.67 1.52 3h71A1 ARG 382 HD2 0.14 0.06 -0.47 -0.04 3.22 2.92 3h71A1 ARG 382 HD3 0.09 -0.06 -0.16 -0.04 3.22 3.05 3h71A1 SER 383 H -0.28 0.72 0.39 -0.55 8.46 8.74 3h71A1 SER 383 HA -0.55 0.23 1.11 -0.75 4.49 4.53 3h71A1 SER 383 HB2 -3.19 0.14 -0.04 -0.04 3.95 0.82 3h71A1 SER 383 HB3 -1.46 0.01 0.19 -0.04 3.93 2.63 3h71A1 GLU 384 H -0.26 0.23 0.13 -0.55 8.60 8.15 3h71A1 GLU 384 HA -0.15 0.21 0.85 -0.75 4.29 4.45 3h71A1 GLU 384 HB2 -0.11 -0.00 0.05 -0.04 2.09 1.99 3h71A1 GLU 384 HB3 -0.09 0.04 0.11 -0.04 1.99 2.02 3h71A1 GLU 384 HG2 -0.07 0.04 -0.03 -0.04 2.34 2.24 3h71A1 GLU 384 HG3 -0.09 -0.03 -0.24 -0.04 2.34 1.94 3h71A1 ASP 385 H -0.30 0.03 -0.11 -0.55 8.40 7.47 3h71A1 ASP 385 HA -0.11 0.33 0.92 -0.75 4.63 5.01 3h71A1 ASP 385 HB2 -0.09 0.07 0.18 -0.04 2.71 2.82 3h71A1 ASP 385 HB3 -0.10 0.07 -0.03 -0.04 2.70 2.59 3h71A1 ASN 386 H -0.19 0.25 -0.27 -0.55 8.53 7.78 3h71A1 ASN 386 HA -0.13 0.14 0.24 -0.75 4.76 4.26 3h71A1 ASN 386 HB2 -0.05 -0.00 -0.20 -0.04 2.88 2.59 3h71A1 ASN 386 HB3 -0.03 0.09 0.03 -0.04 2.79 2.85 3h71A1 ASN 386 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 3h71A1 ASN 386 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.68 3h71A1 GLY 387 H -0.56 -0.06 -0.26 -0.55 8.43 7.01 3h71A1 GLY 387 HA2 -0.86 0.02 0.15 -0.51 4.01 2.82 3h71A1 GLY 387 HA3 -0.13 0.22 0.56 -0.51 4.01 4.16 3h71A1 LYS 388 H -0.19 0.21 -0.36 -0.55 8.42 7.53 3h71A1 LYS 388 HA 0.06 0.12 0.42 -0.75 4.32 4.17 3h71A1 LYS 388 HB2 -0.09 -0.11 0.10 -0.04 1.87 1.73 3h71A1 LYS 388 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.69 3h71A1 LYS 388 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 3h71A1 LYS 388 HG3 -0.03 0.30 0.03 -0.04 1.46 1.72 3h71A1 LYS 388 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3h71A1 LYS 388 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3h71A1 LYS 388 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 3h71A1 LYS 388 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 3h71A1 THR 389 H -0.31 -0.01 -0.01 -0.55 8.28 7.41 3h71A1 THR 389 HA 0.05 0.28 0.84 -0.75 4.39 4.81 3h71A1 THR 389 HB -0.03 0.06 0.02 -0.04 4.32 4.34 3h71A1 THR 389 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 3h71A1 TRP 390 H 0.18 0.27 0.13 -0.55 7.97 8.00 3h71A1 TRP 390 HA -0.09 0.18 0.93 -0.75 4.62 4.88 3h71A1 TRP 390 HB2 -0.15 0.04 -0.01 -0.04 3.23 3.07 3h71A1 TRP 390 HB3 -0.16 0.05 -0.11 -0.04 3.23 2.97 3h71A1 TRP 390 HD1 -0.12 -0.00 -0.35 -0.04 7.22 6.71 3h71A1 TRP 390 HE1 -0.23 0.30 -0.25 -0.04 10.20 9.97 3h71A1 TRP 390 HE3 -0.14 -0.02 -0.53 -0.04 7.59 6.85 3h71A1 TRP 390 HZ2 -1.41 0.04 -0.13 -0.04 7.44 5.90 3h71A1 TRP 390 HZ3 -0.11 0.07 -0.25 -0.04 7.13 6.80 3h71A1 TRP 390 HH2 -0.40 -0.01 -0.22 -0.04 7.19 6.52 3h71A1 GLY 391 H 0.09 0.61 0.30 -0.55 8.43 8.88 3h71A1 GLY 391 HA2 0.04 0.02 0.52 -0.51 4.01 4.08 3h71A1 GLY 391 HA3 0.05 0.01 0.43 -0.51 4.01 3.98 3h71A1 ASP 392 H 0.04 0.03 0.16 -0.55 8.40 8.09 3h71A1 ASP 392 HA 0.03 0.10 0.52 -0.75 4.63 4.52 3h71A1 ASP 392 HB2 0.04 0.00 0.09 -0.04 2.71 2.80 3h71A1 ASP 392 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 3h71A1 ARG 393 H 0.05 0.03 0.15 -0.55 8.46 8.14 3h71A1 ARG 393 HA 0.11 0.26 0.50 -0.75 4.34 4.46 3h71A1 ARG 393 HB2 0.09 -0.09 0.06 -0.04 1.90 1.92 3h71A1 ARG 393 HB3 0.14 0.05 -0.07 -0.04 1.80 1.88 3h71A1 ARG 393 HG2 0.13 0.10 -0.05 -0.04 1.67 1.82 3h71A1 ARG 393 HG3 0.06 -0.08 0.07 -0.04 1.67 1.68 3h71A1 ARG 393 HD2 0.30 0.07 -0.11 -0.04 3.22 3.44 3h71A1 ARG 393 HD3 0.22 -0.01 -0.05 -0.04 3.22 3.34 3h71A1 VAL 394 H 0.12 0.77 0.38 -0.55 8.24 8.96 3h71A1 VAL 394 HA 0.09 0.08 0.87 -0.75 4.13 4.42 3h71A1 VAL 394 HB 0.20 -0.02 0.09 -0.04 2.12 2.34 3h71A1 VAL 394 HG13 0.28 0.02 -0.18 -0.04 0.97 1.05 3h71A1 VAL 394 HG23 0.15 0.03 -0.07 -0.04 0.95 1.01 3h71A1 THR 395 H 0.04 0.13 0.07 -0.55 8.28 7.97 3h71A1 THR 395 HA -0.05 0.16 0.78 -0.75 4.39 4.52 3h71A1 THR 395 HB -0.01 -0.07 0.06 -0.04 4.32 4.26 3h71A1 THR 395 HG23 -0.03 0.02 -0.29 -0.04 1.22 0.88 3h71A1 ILE 396 H -0.22 0.24 0.19 -0.55 8.25 7.91 3h71A1 ILE 396 HA -0.24 0.06 0.51 -0.75 4.18 3.76 3h71A1 ILE 396 HB -0.45 0.05 0.09 -0.04 1.89 1.54 3h71A1 ILE 396 HG12 -2.26 -0.06 -0.19 -0.04 1.49 -1.06 3h71A1 ILE 396 HG13 -0.68 0.00 -0.08 -0.04 1.21 0.41 3h71A1 ILE 396 HG23 -0.28 0.01 -0.21 -0.04 0.93 0.41 3h71A1 ILE 396 HD13 -1.08 0.02 -0.16 -0.04 0.88 -0.38 3h71A1 THR 397 H -0.15 0.17 0.11 -0.55 8.28 7.86 3h71A1 THR 397 HA 0.16 0.23 0.64 -0.75 4.39 4.67 3h71A1 THR 397 HB -0.12 -0.01 -0.02 -0.04 4.32 4.12 3h71A1 THR 397 HG23 0.35 -0.00 -0.12 -0.04 1.22 1.40 3h71A1 ASN 398 H 0.12 0.66 0.01 -0.55 8.53 8.77 3h71A1 ASN 398 HA 0.02 0.18 0.57 -0.75 4.76 4.77 3h71A1 ASN 398 HB2 -0.01 -0.07 -0.20 -0.04 2.88 2.55 3h71A1 ASN 398 HB3 0.03 -0.06 0.06 -0.04 2.79 2.77 3h71A1 ASN 398 HD21 -0.04 -0.00 -0.11 -0.04 7.03 6.84 3h71A1 ASN 398 HD22 -0.02 -0.07 -0.06 -0.04 7.74 7.55 3h71A1 LEU 399 H 0.09 0.19 0.00 -0.55 8.37 8.11 3h71A1 LEU 399 HA 0.19 0.02 0.47 -0.75 4.35 4.28 3h71A1 LEU 399 HB2 0.11 0.13 -0.03 -0.04 1.64 1.80 3h71A1 LEU 399 HB3 0.23 0.02 0.03 -0.04 1.64 1.88 3h71A1 LEU 399 HG 0.18 -0.06 -0.06 -0.04 1.64 1.66 3h71A1 LEU 399 HD13 -0.19 0.01 -0.19 -0.04 0.93 0.52 3h71A1 LEU 399 HD23 0.47 0.01 -0.03 -0.04 0.89 1.29 3h71A1 ARG 400 H 0.19 0.20 0.25 -0.55 8.46 8.54 3h71A1 ARG 400 HA 0.11 0.04 0.54 -0.75 4.34 4.28 3h71A1 ARG 400 HB2 0.13 -0.08 0.14 -0.04 1.90 2.06 3h71A1 ARG 400 HB3 0.12 0.01 0.19 -0.04 1.80 2.09 3h71A1 ARG 400 HG2 0.20 0.02 0.15 -0.04 1.67 2.00 3h71A1 ARG 400 HG3 0.37 0.09 -0.15 -0.04 1.67 1.94 3h71A1 ARG 400 HD2 0.14 -0.06 0.02 -0.04 3.22 3.28 3h71A1 ARG 400 HD3 0.11 0.08 0.07 -0.04 3.22 3.43 3h71A1 ASP 401 H 0.08 0.02 0.15 -0.55 8.40 8.11 3h71A1 ASP 401 HA 0.05 0.12 0.52 -0.75 4.63 4.57 3h71A1 ASP 401 HB2 -0.04 0.07 -0.05 -0.04 2.71 2.65 3h71A1 ASP 401 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 3h71A1 ASN 402 H -0.22 0.61 0.35 -0.55 8.53 8.73 3h71A1 ASN 402 HA -1.65 0.11 0.70 -0.75 4.76 3.16 3h71A1 ASN 402 HB2 -1.00 -0.00 0.18 -0.04 2.88 2.02 3h71A1 ASN 402 HB3 -0.38 0.14 0.34 -0.04 2.79 2.85 3h71A1 ASN 402 HD21 -0.14 0.46 -0.07 -0.04 7.03 7.24 3h71A1 ASN 402 HD22 -0.20 -0.17 0.07 -0.04 7.74 7.39 3h71A1 PRO 403 HA -0.07 0.08 0.36 -0.51 4.44 4.30 3h71A1 PRO 403 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 3h71A1 PRO 403 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3h71A1 PRO 403 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 3h71A1 PRO 403 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 3h71A1 PRO 403 HD2 -0.25 0.01 0.27 -0.04 3.68 3.67 3h71A1 PRO 403 HD3 0.01 0.38 0.24 -0.04 3.65 4.25 3h71A1 LYS 404 H -0.17 0.03 -0.50 -0.55 8.42 7.22 3h71A1 LYS 404 HA -0.05 0.22 0.86 -0.75 4.32 4.60 3h71A1 LYS 404 HB2 -0.06 0.10 0.02 -0.04 1.87 1.89 3h71A1 LYS 404 HB3 -0.04 -0.04 0.11 -0.04 1.79 1.79 3h71A1 LYS 404 HG2 -0.02 -0.09 -0.18 -0.04 1.46 1.12 3h71A1 LYS 404 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 3h71A1 LYS 404 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 3h71A1 LYS 404 HD3 -0.02 0.14 -0.08 -0.04 1.68 1.67 3h71A1 LYS 404 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3h71A1 LYS 404 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 3h71A1 ALA 405 H -0.14 0.39 -0.17 -0.55 8.40 7.93 3h71A1 ALA 405 HA -0.07 -0.05 0.30 -0.75 4.34 3.77 3h71A1 ALA 405 HB3 -0.09 0.01 0.01 -0.04 1.41 1.31 3h71A1 SER 406 H -0.04 0.06 0.11 -0.55 8.46 8.05 3h71A1 SER 406 HA -0.03 0.16 0.44 -0.75 4.49 4.30 3h71A1 SER 406 HB2 -0.03 -0.05 0.09 -0.04 3.95 3.92 3h71A1 SER 406 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 3h71A1 ASP 407 H -0.03 0.07 -0.26 -0.55 8.40 7.64 3h71A1 ASP 407 HA -0.00 0.27 0.86 -0.75 4.63 5.01 3h71A1 ASP 407 HB2 -0.02 0.05 -0.08 -0.04 2.71 2.62 3h71A1 ASP 407 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.70 3h71A1 PRO 408 HA 0.00 0.08 0.36 -0.51 4.44 4.36 3h71A1 PRO 408 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 3h71A1 PRO 408 HB3 -0.00 0.06 0.05 -0.04 2.02 2.08 3h71A1 PRO 408 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 3h71A1 PRO 408 HG3 -0.02 0.16 -0.04 -0.04 2.03 2.09 3h71A1 PRO 408 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 3h71A1 PRO 408 HD3 -0.01 0.38 -0.17 -0.04 3.65 3.81 3h71A1 SER 409 H 0.07 0.11 -0.39 -0.55 8.46 7.70 3h71A1 SER 409 HA 0.23 0.08 0.31 -0.75 4.49 4.35 3h71A1 SER 409 HB2 0.19 0.03 -0.00 -0.04 3.95 4.13 3h71A1 SER 409 HB3 0.11 0.01 0.03 -0.04 3.93 4.04 3h71A1 ILE 410 H 0.08 0.40 -0.41 -0.55 8.25 7.77 3h71A1 ILE 410 HA 0.25 0.21 0.74 -0.75 4.18 4.62 3h71A1 ILE 410 HB -0.14 -0.04 -0.08 -0.04 1.89 1.59 3h71A1 ILE 410 HG12 -0.02 -0.09 -0.09 -0.04 1.49 1.25 3h71A1 ILE 410 HG13 -0.03 0.10 -0.25 -0.04 1.21 0.99 3h71A1 ILE 410 HG23 -0.26 -0.01 -0.26 -0.04 0.93 0.35 3h71A1 ILE 410 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.65 3h71A1 GLY 411 H 0.06 0.41 -0.27 -0.55 8.43 8.09 3h71A1 GLY 411 HA2 -0.02 0.08 0.54 -0.51 4.01 4.10 3h71A1 GLY 411 HA3 -0.03 -0.03 0.29 -0.51 4.01 3.74 3h71A1 SER 412 H 0.07 0.20 -0.30 -0.55 8.46 7.89 3h71A1 SER 412 HA 0.03 0.08 1.07 -0.75 4.49 4.93 3h71A1 SER 412 HB2 0.05 -0.00 -0.42 -0.04 3.95 3.54 3h71A1 SER 412 HB3 0.07 0.30 -0.11 -0.04 3.93 4.14 3h71A1 PRO 413 HA 0.11 0.07 0.25 -0.51 4.44 4.36 3h71A1 PRO 413 HB2 0.12 -0.01 -0.02 -0.04 2.28 2.32 3h71A1 PRO 413 HB3 0.06 0.06 0.11 -0.04 2.02 2.20 3h71A1 PRO 413 HG2 0.46 -0.00 -0.02 -0.04 2.03 2.42 3h71A1 PRO 413 HG3 0.41 0.03 -0.07 -0.04 2.03 2.36 3h71A1 PRO 413 HD2 0.24 0.39 0.13 -0.04 3.68 4.40 3h71A1 PRO 413 HD3 0.23 -0.05 0.15 -0.04 3.65 3.94 3h71A1 VAL 414 H 0.06 0.86 0.27 -0.55 8.24 8.88 3h71A1 VAL 414 HA 0.04 0.16 1.06 -0.75 4.13 4.63 3h71A1 VAL 414 HB 0.24 0.02 0.03 -0.04 2.12 2.37 3h71A1 VAL 414 HG13 0.14 -0.02 -0.33 -0.04 0.97 0.71 3h71A1 VAL 414 HG23 0.14 0.05 -0.03 -0.04 0.95 1.07 3h71A1 ASN 415 H -0.01 0.28 0.24 -0.55 8.53 8.49 3h71A1 ASN 415 HA -0.06 0.45 0.95 -0.75 4.76 5.34 3h71A1 ASN 415 HB2 -0.07 0.06 0.13 -0.04 2.88 2.96 3h71A1 ASN 415 HB3 -0.10 -0.03 -0.05 -0.04 2.79 2.56 3h71A1 ASN 415 HD21 0.11 -0.06 -0.15 -0.04 7.03 6.89 3h71A1 ASN 415 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.53 3h71A1 ILE 416 H 0.08 0.50 0.13 -0.55 8.25 8.41 3h71A1 ILE 416 HA 0.01 0.06 0.58 -0.75 4.18 4.08 3h71A1 ILE 416 HB 0.09 0.10 -0.37 -0.04 1.89 1.67 3h71A1 ILE 416 HG12 0.10 0.01 -0.21 -0.04 1.49 1.34 3h71A1 ILE 416 HG13 0.02 -0.05 0.01 -0.04 1.21 1.14 3h71A1 ILE 416 HG23 0.27 0.01 -0.16 -0.04 0.93 1.00 3h71A1 ILE 416 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.78 3h71A1 ASP 417 H 0.03 0.11 0.01 -0.55 8.40 8.00 3h71A1 ASP 417 HA 0.08 0.07 0.23 -0.75 4.63 4.25 3h71A1 ASP 417 HB2 0.16 0.13 0.09 -0.04 2.71 3.05 3h71A1 ASP 417 HB3 0.17 0.08 0.08 -0.04 2.70 2.99 3h71A1 VAL 419 HA 0.13 0.13 0.45 -0.75 4.13 4.08 3h71A1 VAL 419 HB 0.08 -0.04 0.15 -0.04 2.12 2.27 3h71A1 VAL 419 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.91 3h71A1 VAL 419 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 3h71A1 LEU 420 H 0.16 0.41 0.48 -0.55 8.37 8.89 3h71A1 LEU 420 HA 0.25 0.47 1.13 -0.75 4.35 5.44 3h71A1 LEU 420 HB2 0.19 -0.05 0.03 -0.04 1.64 1.77 3h71A1 LEU 420 HB3 0.24 -0.10 -0.03 -0.04 1.64 1.70 3h71A1 LEU 420 HG 0.14 0.05 -0.11 -0.04 1.64 1.68 3h71A1 LEU 420 HD13 0.18 -0.05 -0.25 -0.04 0.93 0.77 3h71A1 LEU 420 HD23 0.23 0.02 -0.08 -0.04 0.89 1.03 3h71A1 VAL 421 H 0.32 0.49 0.31 -0.55 8.24 8.81 3h71A1 VAL 421 HA 0.22 0.08 0.44 -0.75 4.13 4.13 3h71A1 VAL 421 HB 0.23 0.09 -0.13 -0.04 2.12 2.27 3h71A1 VAL 421 HG13 0.36 -0.00 -0.25 -0.04 0.97 1.04 3h71A1 VAL 421 HG23 0.22 0.05 -0.23 -0.04 0.95 0.94 3h71A1 GLN 422 H 0.21 0.24 0.13 -0.55 8.47 8.50 3h71A1 GLN 422 HA 0.23 0.30 1.10 -0.75 4.36 5.23 3h71A1 GLN 422 HB2 0.13 -0.03 -0.11 -0.04 2.15 2.10 3h71A1 GLN 422 HB3 0.13 -0.00 0.01 -0.04 2.02 2.12 3h71A1 GLN 422 HG2 0.09 0.05 -0.53 -0.04 2.40 1.97 3h71A1 GLN 422 HG3 0.05 0.15 -0.42 -0.04 2.39 2.14 3h71A1 GLN 422 HE21 0.01 -0.24 0.06 -0.04 6.97 6.76 3h71A1 GLN 422 HE22 -0.00 0.57 0.02 -0.04 7.69 8.23 3h71A1 ASP 423 H 0.22 0.65 0.16 -0.55 8.40 8.88 3h71A1 ASP 423 HA 0.20 0.18 0.60 -0.75 4.63 4.86 3h71A1 ASP 423 HB2 0.42 0.15 0.08 -0.04 2.71 3.32 3h71A1 ASP 423 HB3 0.17 -0.17 0.22 -0.04 2.70 2.88 3h71A1 PRO 424 HA 0.06 0.09 0.42 -0.51 4.44 4.50 3h71A1 PRO 424 HB2 0.05 0.03 0.05 -0.04 2.28 2.37 3h71A1 PRO 424 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 3h71A1 PRO 424 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 3h71A1 PRO 424 HG3 0.08 0.10 0.08 -0.04 2.03 2.24 3h71A1 PRO 424 HD2 0.13 0.06 0.28 -0.04 3.68 4.11 3h71A1 PRO 424 HD3 0.12 0.31 0.29 -0.04 3.65 4.33 3h71A1 GLU 425 H 0.07 0.02 -0.27 -0.55 8.60 7.88 3h71A1 GLU 425 HA -0.00 0.21 0.75 -0.75 4.29 4.49 3h71A1 GLU 425 HB2 0.05 0.03 0.04 -0.04 2.09 2.17 3h71A1 GLU 425 HB3 -0.04 -0.07 0.11 -0.04 1.99 1.95 3h71A1 GLU 425 HG2 -0.16 0.01 -0.20 -0.04 2.34 1.95 3h71A1 GLU 425 HG3 -0.04 0.01 0.02 -0.04 2.34 2.30 3h71A1 THR 426 H -0.04 0.02 0.03 -0.55 8.28 7.74 3h71A1 THR 426 HA -0.10 0.18 0.60 -0.75 4.39 4.32 3h71A1 THR 426 HB -0.10 0.05 0.13 -0.04 4.32 4.36 3h71A1 THR 426 HG23 -0.33 0.01 0.03 -0.04 1.22 0.89 3h71A1 LYS 427 H 0.01 0.28 -0.20 -0.55 8.42 7.96 3h71A1 LYS 427 HA 0.01 0.11 0.26 -0.75 4.32 3.95 3h71A1 LYS 427 HB2 -0.04 0.22 0.16 -0.04 1.87 2.17 3h71A1 LYS 427 HB3 -0.02 -0.14 0.13 -0.04 1.79 1.71 3h71A1 LYS 427 HG2 -0.02 0.08 -0.60 -0.04 1.46 0.88 3h71A1 LYS 427 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 3h71A1 LYS 427 HD2 0.00 -0.16 -0.01 -0.04 1.69 1.48 3h71A1 LYS 427 HD3 0.01 0.07 -0.14 -0.04 1.68 1.58 3h71A1 LYS 427 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.83 3h71A1 LYS 427 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 3h71A1 ARG 428 H -0.05 -0.08 -0.48 -0.55 8.46 7.31 3h71A1 ARG 428 HA -0.18 0.15 0.59 -0.75 4.34 4.15 3h71A1 ARG 428 HB2 -0.20 0.01 0.02 -0.04 1.90 1.69 3h71A1 ARG 428 HB3 -0.17 -0.08 0.07 -0.04 1.80 1.58 3h71A1 ARG 428 HG2 -1.46 0.03 -0.35 -0.04 1.67 -0.15 3h71A1 ARG 428 HG3 -0.41 -0.00 -0.07 -0.04 1.67 1.14 3h71A1 ARG 428 HD2 -0.25 0.06 -0.06 -0.04 3.22 2.93 3h71A1 ARG 428 HD3 -0.83 0.05 -0.11 -0.04 3.22 2.29 3h71A1 ILE 429 H -0.24 0.59 0.44 -0.55 8.25 8.49 3h71A1 ILE 429 HA 0.04 0.17 1.02 -0.75 4.18 4.66 3h71A1 ILE 429 HB -0.21 -0.13 0.16 -0.04 1.89 1.67 3h71A1 ILE 429 HG12 0.06 -0.00 -0.11 -0.04 1.49 1.39 3h71A1 ILE 429 HG13 -0.06 0.14 -0.07 -0.04 1.21 1.18 3h71A1 ILE 429 HG23 0.30 0.03 -0.22 -0.04 0.93 1.00 3h71A1 ILE 429 HD13 -0.01 -0.07 -0.14 -0.04 0.88 0.62 3h71A1 PHE 430 H 0.40 0.81 0.41 -0.55 8.34 9.40 3h71A1 PHE 430 HA 0.42 0.27 1.16 -0.75 4.62 5.71 3h71A1 PHE 430 HB2 0.28 -0.03 0.02 -0.04 3.15 3.37 3h71A1 PHE 430 HB3 0.26 0.12 -0.10 -0.04 3.06 3.31 3h71A1 PHE 430 HD2 0.29 0.11 -0.15 -0.04 7.28 7.50 3h71A1 PHE 430 HE2 0.14 -0.04 -0.13 -0.04 7.38 7.30 3h71A1 PHE 430 HZ 0.05 0.23 -0.06 -0.04 7.32 7.50 3h71A1 SER 431 H 0.53 0.81 0.31 -0.55 8.46 9.56 3h71A1 SER 431 HA 0.26 0.26 0.86 -0.75 4.49 5.13 3h71A1 SER 431 HB2 0.05 0.01 -0.08 -0.04 3.95 3.89 3h71A1 SER 431 HB3 -0.01 -0.15 -0.13 -0.04 3.93 3.60 3h71A1 ILE 432 H 0.16 0.71 0.26 -0.55 8.25 8.84 3h71A1 ILE 432 HA -0.15 0.32 1.13 -0.75 4.18 4.72 3h71A1 ILE 432 HB -0.08 -0.00 0.11 -0.04 1.89 1.87 3h71A1 ILE 432 HG12 -0.30 0.04 -0.19 -0.04 1.49 1.00 3h71A1 ILE 432 HG13 0.01 -0.09 -0.41 -0.04 1.21 0.68 3h71A1 ILE 432 HG23 -0.29 -0.02 -0.12 -0.04 0.93 0.46 3h71A1 ILE 432 HD13 -0.75 -0.04 -0.18 -0.04 0.88 -0.13 3h71A1 TYR 433 H -0.60 0.55 0.29 -0.55 8.29 7.98 3h71A1 TYR 433 HA -0.01 0.32 0.97 -0.75 4.56 5.09 3h71A1 TYR 433 HB2 -0.02 -0.04 -0.10 -0.04 3.06 2.85 3h71A1 TYR 433 HB3 -0.00 0.03 -0.43 -0.04 2.98 2.53 3h71A1 TYR 433 HD2 -0.02 0.10 -0.45 -0.04 7.15 6.74 3h71A1 TYR 433 HE2 0.18 0.04 -0.20 -0.04 6.85 6.83 3h71A1 ASP 434 H 0.11 0.64 0.31 -0.55 8.40 8.92 3h71A1 ASP 434 HA -0.20 0.26 0.68 -0.75 4.63 4.62 3h71A1 ASP 434 HB2 0.10 -0.01 0.25 -0.04 2.71 3.01 3h71A1 ASP 434 HB3 -0.18 0.01 0.23 -0.04 2.70 2.72 3h71A1 PHE 436 HA 0.07 0.03 0.35 -0.75 4.62 4.32 3h71A1 PHE 436 HB2 0.01 -0.12 0.07 -0.04 3.15 3.07 3h71A1 PHE 436 HB3 0.04 0.13 -0.00 -0.04 3.06 3.18 3h71A1 PHE 436 HD2 0.04 0.15 -0.12 -0.04 7.28 7.31 3h71A1 PHE 436 HE2 0.13 0.02 -0.10 -0.04 7.38 7.38 3h71A1 PHE 436 HZ 0.33 -0.02 -0.04 -0.04 7.32 7.56 3h71A1 PRO 437 HA 0.07 0.01 0.63 -0.51 4.44 4.64 3h71A1 PRO 437 HB2 0.18 0.05 0.03 -0.04 2.28 2.51 3h71A1 PRO 437 HB3 0.18 -0.05 0.12 -0.04 2.02 2.23 3h71A1 PRO 437 HG2 0.18 0.03 -0.02 -0.04 2.03 2.18 3h71A1 PRO 437 HG3 0.24 0.11 0.05 -0.04 2.03 2.39 3h71A1 PRO 437 HD2 0.33 0.27 0.26 -0.04 3.68 4.49 3h71A1 PRO 437 HD3 0.26 0.06 0.13 -0.04 3.65 4.06 3h71A1 GLU 438 H 0.21 0.64 0.27 -0.55 8.60 9.16 3h71A1 GLU 438 HA 0.11 0.16 -0.06 -0.75 4.29 3.74 3h71A1 GLU 438 HB2 0.19 0.04 0.08 -0.04 2.09 2.36 3h71A1 GLU 438 HB3 0.13 -0.20 0.19 -0.04 1.99 2.07 3h71A1 GLU 438 HG2 0.02 0.19 -0.30 -0.04 2.34 2.21 3h71A1 GLU 438 HG3 0.01 -0.03 -0.41 -0.04 2.34 1.87 3h71A1 GLY 439 H 0.05 0.30 0.21 -0.55 8.43 8.44 3h71A1 GLY 439 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.79 3h71A1 GLY 439 HA3 -0.03 0.19 0.68 -0.51 4.01 4.33 3h71A1 LYS 440 H -0.21 0.21 0.07 -0.55 8.42 7.94 3h71A1 LYS 440 HA -0.65 0.10 0.56 -0.75 4.32 3.57 3h71A1 LYS 440 HB2 -0.50 -0.04 0.02 -0.04 1.87 1.30 3h71A1 LYS 440 HB3 -0.44 0.09 -0.24 -0.04 1.79 1.15 3h71A1 LYS 440 HG2 -1.81 -0.05 -0.05 -0.04 1.46 -0.49 3h71A1 LYS 440 HG3 -2.27 -0.03 -0.07 -0.04 1.46 -0.95 3h71A1 LYS 440 HD2 -0.56 -0.05 -0.04 -0.04 1.69 0.99 3h71A1 LYS 440 HD3 -0.50 0.23 -0.04 -0.04 1.68 1.33 3h71A1 LYS 440 HE2 -1.03 -0.02 -0.04 -0.04 2.99 1.86 3h71A1 LYS 440 HE3 -0.84 -0.05 -0.07 -0.04 2.99 1.99 3h71A1 GLY 441 H -0.13 0.22 -0.71 -0.55 8.43 7.26 3h71A1 GLY 441 HA2 -0.80 0.18 0.20 -0.51 4.01 3.08 3h71A1 GLY 441 HA3 -0.37 0.11 0.35 -0.51 4.01 3.60 3h71A1 ILE 442 H -0.62 0.22 0.17 -0.55 8.25 7.47 3h71A1 ILE 442 HA -0.38 0.10 0.37 -0.75 4.18 3.52 3h71A1 ILE 442 HB -0.35 0.04 0.10 -0.04 1.89 1.64 3h71A1 ILE 442 HG12 -0.87 -0.00 -0.04 -0.04 1.49 0.54 3h71A1 ILE 442 HG13 -0.78 -0.02 -0.14 -0.04 1.21 0.22 3h71A1 ILE 442 HG23 -0.61 0.02 -0.01 -0.04 0.93 0.29 3h71A1 ILE 442 HD13 -0.56 0.00 0.03 -0.04 0.88 0.31 3h71A1 PHE 443 H -0.09 0.34 -0.27 -0.55 8.34 7.76 3h71A1 PHE 443 HA -0.08 0.12 0.69 -0.75 4.62 4.59 3h71A1 PHE 443 HB2 -0.24 0.13 0.05 -0.04 3.15 3.05 3h71A1 PHE 443 HB3 -0.17 -0.07 0.15 -0.04 3.06 2.93 3h71A1 PHE 443 HD2 0.23 0.03 -0.01 -0.04 7.28 7.49 3h71A1 PHE 443 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.36 3h71A1 PHE 443 HZ 0.05 0.01 -0.03 -0.04 7.32 7.30 3h71A1 GLY 444 H -0.16 0.51 -0.71 -0.55 8.43 7.53 3h71A1 GLY 444 HA2 -0.10 0.11 0.55 -0.51 4.01 4.06 3h71A1 GLY 444 HA3 -0.16 -0.17 0.03 -0.51 4.01 3.20 3h71A1 SER 446 HA -0.03 -0.12 0.03 -0.75 4.49 3.62 3h71A1 SER 446 HB2 -0.01 0.01 0.21 -0.04 3.95 4.11 3h71A1 SER 446 HB3 -0.02 0.15 0.07 -0.04 3.93 4.10 3h71A1 SER 447 H -0.03 0.02 0.09 -0.55 8.46 8.00 3h71A1 SER 447 HA -0.04 0.16 0.57 -0.75 4.49 4.43 3h71A1 SER 447 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 3h71A1 SER 447 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 3h71A1 GLN 448 H -0.03 0.04 -0.02 -0.55 8.47 7.92 3h71A1 GLN 448 HA -0.01 0.16 0.94 -0.75 4.36 4.69 3h71A1 GLN 448 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 3h71A1 GLN 448 HB3 -0.02 0.07 0.00 -0.04 2.02 2.03 3h71A1 GLN 448 HG2 -0.01 -0.09 -0.13 -0.04 2.40 2.12 3h71A1 GLN 448 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 3h71A1 GLN 448 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 3h71A1 GLN 448 HE22 -0.01 -0.07 -0.18 -0.04 7.69 7.39 3h71A1 LYS 449 H -0.00 0.06 0.11 -0.55 8.42 8.04 3h71A1 LYS 449 HA -0.01 0.18 0.38 -0.75 4.32 4.11 3h71A1 LYS 449 HB2 0.01 0.07 0.06 -0.04 1.87 1.98 3h71A1 LYS 449 HB3 0.02 -0.10 0.07 -0.04 1.79 1.74 3h71A1 LYS 449 HG2 0.02 -0.09 -0.47 -0.04 1.46 0.87 3h71A1 LYS 449 HG3 0.00 0.10 -0.07 -0.04 1.46 1.46 3h71A1 LYS 449 HD2 0.03 0.10 0.01 -0.04 1.69 1.80 3h71A1 LYS 449 HD3 0.04 -0.13 -0.06 -0.04 1.68 1.49 3h71A1 LYS 449 HE2 0.04 -0.06 0.04 -0.04 2.99 2.97 3h71A1 LYS 449 HE3 0.04 -0.14 -0.10 -0.04 2.99 2.75 3h71A1 GLU 450 H -0.00 0.31 0.08 -0.55 8.60 8.44 3h71A1 GLU 450 HA -0.02 0.10 0.83 -0.75 4.29 4.44 3h71A1 GLU 450 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 3h71A1 GLU 450 HB3 -0.08 0.03 -0.01 -0.04 1.99 1.90 3h71A1 GLU 450 HG2 -0.15 0.02 -0.12 -0.04 2.34 2.05 3h71A1 GLU 450 HG3 -0.06 0.19 -0.14 -0.04 2.34 2.29 3h71A1 GLU 451 H 0.13 0.11 0.05 -0.55 8.60 8.34 3h71A1 GLU 451 HA 0.08 0.04 0.44 -0.75 4.29 4.09 3h71A1 GLU 451 HB2 0.18 -0.01 0.09 -0.04 2.09 2.30 3h71A1 GLU 451 HB3 0.10 0.08 0.03 -0.04 1.99 2.16 3h71A1 GLU 451 HG2 0.09 -0.01 0.05 -0.04 2.34 2.42 3h71A1 GLU 451 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 3h71A1 ALA 452 H 0.04 0.10 0.24 -0.55 8.40 8.23 3h71A1 ALA 452 HA -0.03 0.16 0.91 -0.75 4.34 4.63 3h71A1 ALA 452 HB3 -0.19 0.03 0.07 -0.04 1.41 1.28 3h71A1 TYR 453 H 0.09 0.09 0.14 -0.55 8.29 8.07 3h71A1 TYR 453 HA 0.07 0.27 1.06 -0.75 4.56 5.20 3h71A1 TYR 453 HB2 0.03 -0.03 -0.04 -0.04 3.06 2.97 3h71A1 TYR 453 HB3 0.03 0.00 -0.03 -0.04 2.98 2.94 3h71A1 TYR 453 HD2 0.05 -0.01 -0.19 -0.04 7.15 6.96 3h71A1 TYR 453 HE2 0.08 0.04 -0.09 -0.04 6.85 6.85 3h71A1 LYS 454 H 0.18 0.69 0.28 -0.55 8.42 9.01 3h71A1 LYS 454 HA 0.09 0.09 0.82 -0.75 4.32 4.57 3h71A1 LYS 454 HB2 0.06 0.03 -0.18 -0.04 1.87 1.74 3h71A1 LYS 454 HB3 0.10 0.01 -0.02 -0.04 1.79 1.84 3h71A1 LYS 454 HG2 0.07 0.07 -0.31 -0.04 1.46 1.25 3h71A1 LYS 454 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 3h71A1 LYS 454 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 3h71A1 LYS 454 HD3 0.04 0.02 -0.13 -0.04 1.68 1.56 3h71A1 LYS 454 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 3h71A1 LYS 454 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 3h71A1 LYS 455 H 0.05 0.13 0.13 -0.55 8.42 8.17 3h71A1 LYS 455 HA -0.04 0.31 0.83 -0.75 4.32 4.66 3h71A1 LYS 455 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 3h71A1 LYS 455 HB3 -0.02 -0.11 -0.12 -0.04 1.79 1.50 3h71A1 LYS 455 HG2 -0.06 0.03 -0.30 -0.04 1.46 1.09 3h71A1 LYS 455 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 3h71A1 LYS 455 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 3h71A1 LYS 455 HD3 -0.03 -0.09 -0.12 -0.04 1.68 1.39 3h71A1 LYS 455 HE2 -0.06 0.02 -0.16 -0.04 2.99 2.76 3h71A1 LYS 455 HE3 -0.04 0.07 -0.08 -0.04 2.99 2.90 3h71A1 ILE 456 H -0.08 1.00 0.28 -0.55 8.25 8.90 3h71A1 ILE 456 HA 0.03 0.07 0.78 -0.75 4.18 4.32 3h71A1 ILE 456 HB 0.31 0.04 0.06 -0.04 1.89 2.26 3h71A1 ILE 456 HG12 0.07 0.04 -0.09 -0.04 1.49 1.46 3h71A1 ILE 456 HG13 0.13 -0.02 -0.82 -0.04 1.21 0.46 3h71A1 ILE 456 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 3h71A1 ILE 456 HD13 0.08 0.00 -0.13 -0.04 0.88 0.79 3h71A1 ASP 457 H 0.01 0.17 0.10 -0.55 8.40 8.13 3h71A1 ASP 457 HA -0.00 0.02 0.34 -0.75 4.63 4.24 3h71A1 ASP 457 HB2 0.02 0.23 0.09 -0.04 2.71 3.00 3h71A1 ASP 457 HB3 0.00 0.00 0.20 -0.04 2.70 2.86 3h71A1 GLY 458 H -0.03 0.06 -0.13 -0.55 8.43 7.79 3h71A1 GLY 458 HA2 -0.04 0.00 0.23 -0.51 4.01 3.69 3h71A1 GLY 458 HA3 -0.04 0.08 0.36 -0.51 4.01 3.90 3h71A1 LYS 459 H -0.11 0.16 -0.87 -0.55 8.42 7.05 3h71A1 LYS 459 HA -0.21 0.17 0.93 -0.75 4.32 4.45 3h71A1 LYS 459 HB2 -0.34 0.20 0.12 -0.04 1.87 1.81 3h71A1 LYS 459 HB3 -0.62 0.00 -0.02 -0.04 1.79 1.11 3h71A1 LYS 459 HG2 -0.08 0.22 -0.14 -0.04 1.46 1.42 3h71A1 LYS 459 HG3 -0.05 -0.08 0.00 -0.04 1.46 1.29 3h71A1 LYS 459 HD2 -0.11 -0.03 0.02 -0.04 1.69 1.53 3h71A1 LYS 459 HD3 -0.12 0.12 -0.01 -0.04 1.68 1.63 3h71A1 LYS 459 HE2 -0.03 -0.07 0.00 -0.04 2.99 2.86 3h71A1 LYS 459 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 3h71A1 THR 460 H -0.26 0.21 0.13 -0.55 8.28 7.82 3h71A1 THR 460 HA -0.14 0.12 0.77 -0.75 4.39 4.38 3h71A1 THR 460 HB -0.14 0.02 0.11 -0.04 4.32 4.28 3h71A1 THR 460 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 3h71A1 TYR 461 H 0.06 0.61 0.31 -0.55 8.29 8.72 3h71A1 TYR 461 HA 0.05 0.20 1.00 -0.75 4.56 5.05 3h71A1 TYR 461 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 3h71A1 TYR 461 HB3 -0.00 0.08 0.03 -0.04 2.98 3.04 3h71A1 TYR 461 HD2 -0.03 0.11 0.01 -0.04 7.15 7.19 3h71A1 TYR 461 HE2 -0.08 -0.05 -0.03 -0.04 6.85 6.65 3h71A1 GLN 462 H 0.21 0.18 0.24 -0.55 8.47 8.55 3h71A1 GLN 462 HA 0.07 0.18 0.80 -0.75 4.36 4.65 3h71A1 GLN 462 HB2 0.20 -0.01 0.14 -0.04 2.15 2.44 3h71A1 GLN 462 HB3 0.08 -0.08 0.16 -0.04 2.02 2.13 3h71A1 GLN 462 HG2 -0.02 0.08 -0.11 -0.04 2.40 2.31 3h71A1 GLN 462 HG3 -0.17 0.16 0.23 -0.04 2.39 2.58 3h71A1 GLN 462 HE21 -0.18 0.00 -0.00 -0.04 6.97 6.75 3h71A1 GLN 462 HE22 -0.07 0.03 0.08 -0.04 7.69 7.69 3h71A1 ILE 463 H -0.13 0.70 0.33 -0.55 8.25 8.60 3h71A1 ILE 463 HA -0.08 0.24 0.69 -0.75 4.18 4.28 3h71A1 ILE 463 HB -0.15 0.05 -0.08 -0.04 1.89 1.67 3h71A1 ILE 463 HG12 -0.05 0.04 -0.22 -0.04 1.49 1.21 3h71A1 ILE 463 HG13 -0.01 -0.10 -0.39 -0.04 1.21 0.68 3h71A1 ILE 463 HG23 -0.60 -0.02 -0.21 -0.04 0.93 0.06 3h71A1 ILE 463 HD13 0.00 -0.02 -0.42 -0.04 0.88 0.41 3h71A1 LEU 464 H -0.14 0.61 0.17 -0.55 8.37 8.46 3h71A1 LEU 464 HA -0.06 0.32 0.72 -0.75 4.35 4.58 3h71A1 LEU 464 HB2 -0.14 -0.10 -0.18 -0.04 1.64 1.18 3h71A1 LEU 464 HB3 -0.04 -0.04 -0.15 -0.04 1.64 1.37 3h71A1 LEU 464 HG -0.10 0.03 -0.50 -0.04 1.64 1.02 3h71A1 LEU 464 HD13 -0.30 -0.03 -0.25 -0.04 0.93 0.30 3h71A1 LEU 464 HD23 -0.03 0.03 -0.27 -0.04 0.89 0.58 3h71A1 TYR 465 H 0.15 0.83 0.34 -0.55 8.29 9.06 3h71A1 TYR 465 HA 0.16 0.16 0.95 -0.75 4.56 5.08 3h71A1 TYR 465 HB2 0.06 0.09 0.06 -0.04 3.06 3.23 3h71A1 TYR 465 HB3 0.06 -0.02 -0.04 -0.04 2.98 2.93 3h71A1 TYR 465 HD2 0.08 0.12 -0.16 -0.04 7.15 7.14 3h71A1 TYR 465 HE2 0.05 0.03 -0.09 -0.04 6.85 6.79 3h71A1 ARG 466 H 0.24 0.30 0.16 -0.55 8.46 8.60 3h71A1 ARG 466 HA -0.15 0.46 1.03 -0.75 4.34 4.93 3h71A1 ARG 466 HB2 -0.36 -0.05 -0.17 -0.04 1.90 1.28 3h71A1 ARG 466 HB3 0.07 -0.08 0.05 -0.04 1.80 1.81 3h71A1 ARG 466 HG2 -0.16 0.12 -0.17 -0.04 1.67 1.42 3h71A1 ARG 466 HG3 -0.56 0.13 0.06 -0.04 1.67 1.26 3h71A1 ARG 466 HD2 -0.68 -0.04 -0.11 -0.04 3.22 2.34 3h71A1 ARG 466 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 3h71A1 GLU 467 H -0.08 0.25 0.15 -0.55 8.60 8.37 3h71A1 GLU 467 HA 0.01 0.02 0.43 -0.75 4.29 3.98 3h71A1 GLU 467 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 3h71A1 GLU 467 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.90 3h71A1 GLU 467 HG2 -0.02 0.06 0.05 -0.04 2.34 2.39 3h71A1 GLU 467 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 3h71A1 GLY 468 H 0.02 0.14 0.19 -0.55 8.43 8.23 3h71A1 GLY 468 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 3h71A1 GLY 468 HA3 0.01 0.14 0.69 -0.51 4.01 4.34 3h71A1 GLU 469 H 0.07 0.58 -0.06 -0.55 8.60 8.64 3h71A1 GLU 469 HA 0.08 0.07 0.95 -0.75 4.29 4.63 3h71A1 GLU 469 HB2 0.20 0.16 0.04 -0.04 2.09 2.45 3h71A1 GLU 469 HB3 0.17 -0.12 0.01 -0.04 1.99 2.02 3h71A1 GLU 469 HG2 0.10 -0.02 -0.03 -0.04 2.34 2.34 3h71A1 GLU 469 HG3 0.09 0.04 -0.39 -0.04 2.34 2.04 3h71A1 LYS 470 H 0.07 0.06 0.17 -0.55 8.42 8.17 3h71A1 LYS 470 HA 0.10 0.19 0.67 -0.75 4.32 4.53 3h71A1 LYS 470 HB2 0.05 -0.01 0.06 -0.04 1.87 1.94 3h71A1 LYS 470 HB3 0.06 -0.06 0.11 -0.04 1.79 1.85 3h71A1 LYS 470 HG2 0.07 0.01 -0.14 -0.04 1.46 1.37 3h71A1 LYS 470 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 3h71A1 LYS 470 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3h71A1 LYS 470 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 3h71A1 LYS 470 HE2 0.05 0.01 -0.02 -0.04 2.99 2.97 3h71A1 LYS 470 HE3 0.04 0.03 -0.00 -0.04 2.99 3.01 3h71A1 GLY 471 H 0.08 -0.09 0.04 -0.55 8.43 7.92 3h71A1 GLY 471 HA2 0.05 0.04 0.36 -0.51 4.01 3.95 3h71A1 GLY 471 HA3 0.01 -0.05 0.28 -0.51 4.01 3.74 3h71A1 ALA 472 H 0.01 0.08 0.16 -0.55 8.40 8.11 3h71A1 ALA 472 HA -0.05 0.25 0.87 -0.75 4.34 4.65 3h71A1 ALA 472 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3h71A1 TYR 473 H 0.20 0.58 0.31 -0.55 8.29 8.83 3h71A1 TYR 473 HA -0.04 0.08 0.51 -0.75 4.56 4.36 3h71A1 TYR 473 HB2 -0.11 0.08 0.02 -0.04 3.06 3.01 3h71A1 TYR 473 HB3 -0.22 0.01 -0.01 -0.04 2.98 2.73 3h71A1 TYR 473 HD2 -0.01 0.12 -0.18 -0.04 7.15 7.03 3h71A1 TYR 473 HE2 0.15 -0.02 -0.09 -0.04 6.85 6.84 3h71A1 THR 474 H 0.04 0.44 0.24 -0.55 8.28 8.45 3h71A1 THR 474 HA -0.03 0.35 0.93 -0.75 4.39 4.89 3h71A1 THR 474 HB -0.12 0.02 -0.14 -0.04 4.32 4.04 3h71A1 THR 474 HG23 0.02 0.02 -0.36 -0.04 1.22 0.86 3h71A1 ILE 475 H -0.01 0.56 0.16 -0.55 8.25 8.41 3h71A1 ILE 475 HA -0.04 0.15 0.64 -0.75 4.18 4.17 3h71A1 ILE 475 HB 0.03 -0.05 0.19 -0.04 1.89 2.01 3h71A1 ILE 475 HG12 -0.09 -0.02 -0.19 -0.04 1.49 1.15 3h71A1 ILE 475 HG13 -0.06 0.02 -0.27 -0.04 1.21 0.86 3h71A1 ILE 475 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.78 3h71A1 ILE 475 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 3h71A1 ARG 476 H -0.04 0.69 0.04 -0.55 8.46 8.60 3h71A1 ARG 476 HA -0.19 0.24 0.93 -0.75 4.34 4.57 3h71A1 ARG 476 HB2 -0.34 0.08 0.06 -0.04 1.90 1.67 3h71A1 ARG 476 HB3 -0.51 -0.17 0.16 -0.04 1.80 1.25 3h71A1 ARG 476 HG2 -1.61 0.07 -0.33 -0.04 1.67 -0.25 3h71A1 ARG 476 HG3 -0.59 0.05 -0.32 -0.04 1.67 0.77 3h71A1 ARG 476 HD2 -1.91 -0.02 -0.10 -0.04 3.22 1.15 3h71A1 ARG 476 HD3 -1.04 -0.00 -0.07 -0.04 3.22 2.06 3h71A1 GLU 477 H -0.06 0.12 0.13 -0.55 8.60 8.24 3h71A1 GLU 477 HA 0.04 0.05 0.42 -0.75 4.29 4.04 3h71A1 GLU 477 HB2 0.03 0.02 0.10 -0.04 2.09 2.19 3h71A1 GLU 477 HB3 0.03 0.04 0.16 -0.04 1.99 2.18 3h71A1 GLU 477 HG2 0.05 0.01 -0.11 -0.04 2.34 2.25 3h71A1 GLU 477 HG3 0.03 0.02 0.01 -0.04 2.34 2.37 3h71A1 ASN 478 H 0.02 0.16 0.21 -0.55 8.53 8.38 3h71A1 ASN 478 HA 0.00 0.03 0.37 -0.75 4.76 4.41 3h71A1 ASN 478 HB2 0.02 0.17 0.08 -0.04 2.88 3.11 3h71A1 ASN 478 HB3 -0.00 0.00 0.18 -0.04 2.79 2.93 3h71A1 ASN 478 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 3h71A1 ASN 478 HD22 0.03 0.08 -0.17 -0.04 7.74 7.63 3h71A1 GLY 479 H 0.02 0.45 -0.35 -0.55 8.43 8.00 3h71A1 GLY 479 HA2 0.00 0.04 0.27 -0.51 4.01 3.80 3h71A1 GLY 479 HA3 -0.00 0.25 0.62 -0.51 4.01 4.37 3h71A1 THR 480 H 0.04 0.38 -0.40 -0.55 8.28 7.75 3h71A1 THR 480 HA 0.01 0.12 0.52 -0.75 4.39 4.29 3h71A1 THR 480 HB 0.22 -0.06 0.03 -0.04 4.32 4.46 3h71A1 THR 480 HG23 -0.12 0.02 -0.09 -0.04 1.22 0.98 3h71A1 VAL 481 H -0.01 0.57 0.28 -0.55 8.24 8.53 3h71A1 VAL 481 HA -0.02 0.30 0.78 -0.75 4.13 4.44 3h71A1 VAL 481 HB -0.09 -0.12 0.03 -0.04 2.12 1.90 3h71A1 VAL 481 HG13 -0.52 -0.01 -0.24 -0.04 0.97 0.16 3h71A1 VAL 481 HG23 -0.22 0.01 -0.20 -0.04 0.95 0.50 3h71A1 TYR 482 H 0.14 0.75 0.35 -0.55 8.29 8.98 3h71A1 TYR 482 HA -0.02 0.19 0.87 -0.75 4.56 4.84 3h71A1 TYR 482 HB2 -0.15 0.03 0.01 -0.04 3.06 2.92 3h71A1 TYR 482 HB3 -0.10 0.00 -0.18 -0.04 2.98 2.66 3h71A1 TYR 482 HD2 -0.10 0.10 -0.53 -0.04 7.15 6.59 3h71A1 TYR 482 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.68 3h71A1 THR 483 H -0.01 0.62 0.22 -0.55 8.28 8.56 3h71A1 THR 483 HA -0.56 0.14 0.40 -0.75 4.39 3.61 3h71A1 THR 483 HB -0.20 0.01 0.11 -0.04 4.32 4.20 3h71A1 THR 483 HG23 0.06 0.08 0.01 -0.04 1.22 1.34 3h71A1 PRO 484 HA -0.14 0.42 0.44 -0.51 4.44 4.65 3h71A1 PRO 484 HB2 -0.13 -0.04 -0.00 -0.04 2.28 2.07 3h71A1 PRO 484 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.89 3h71A1 PRO 484 HG2 -0.25 -0.02 -0.14 -0.04 2.03 1.59 3h71A1 PRO 484 HG3 -0.37 0.15 -0.74 -0.04 2.03 1.04 3h71A1 PRO 484 HD2 -0.47 0.03 0.12 -0.04 3.68 3.33 3h71A1 PRO 484 HD3 -1.80 0.16 0.07 -0.04 3.65 2.04 3h71A1 ASP 485 H -0.11 0.04 -0.32 -0.55 8.40 7.46 3h71A1 ASP 485 HA -0.02 0.17 0.50 -0.75 4.63 4.52 3h71A1 ASP 485 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 3h71A1 ASP 485 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 3h71A1 GLY 486 H -0.02 0.55 -0.71 -0.55 8.43 7.70 3h71A1 GLY 486 HA2 0.08 0.09 0.16 -0.51 4.01 3.83 3h71A1 GLY 486 HA3 0.04 0.08 0.40 -0.51 4.01 4.03 3h71A1 LYS 487 H 0.03 0.00 -0.08 -0.55 8.42 7.81 3h71A1 LYS 487 HA 0.03 0.21 0.98 -0.75 4.32 4.80 3h71A1 LYS 487 HB2 -0.02 -0.10 0.01 -0.04 1.87 1.72 3h71A1 LYS 487 HB3 -0.04 0.11 -0.01 -0.04 1.79 1.80 3h71A1 LYS 487 HG2 0.01 0.06 -0.09 -0.04 1.46 1.41 3h71A1 LYS 487 HG3 0.01 0.04 -0.34 -0.04 1.46 1.13 3h71A1 LYS 487 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 3h71A1 LYS 487 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3h71A1 LYS 487 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3h71A1 LYS 487 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 3h71A1 ALA 488 H -0.28 0.12 0.14 -0.55 8.40 7.83 3h71A1 ALA 488 HA -1.18 0.11 0.43 -0.75 4.34 2.95 3h71A1 ALA 488 HB3 -0.44 0.02 0.08 -0.04 1.41 1.02 3h71A1 THR 489 H -0.25 0.52 0.36 -0.55 8.28 8.37 3h71A1 THR 489 HA -0.03 0.15 0.89 -0.75 4.39 4.65 3h71A1 THR 489 HB 0.24 -0.13 0.19 -0.04 4.32 4.58 3h71A1 THR 489 HG23 0.15 0.03 -0.07 -0.04 1.22 1.29 3h71A1 ASP 490 H -0.09 0.13 0.16 -0.55 8.40 8.05 3h71A1 ASP 490 HA -0.09 0.21 0.73 -0.75 4.63 4.72 3h71A1 ASP 490 HB2 -0.14 -0.04 0.17 -0.04 2.71 2.67 3h71A1 ASP 490 HB3 -0.11 0.02 0.07 -0.04 2.70 2.63 3h71A1 TYR 491 H 0.07 -0.00 -0.25 -0.55 8.29 7.56 3h71A1 TYR 491 HA 0.04 0.32 1.01 -0.75 4.56 5.18 3h71A1 TYR 491 HB2 -0.08 -0.05 0.06 -0.04 3.06 2.94 3h71A1 TYR 491 HB3 -0.00 0.08 0.04 -0.04 2.98 3.06 3h71A1 TYR 491 HD2 0.14 0.05 -0.05 -0.04 7.15 7.25 3h71A1 TYR 491 HE2 0.10 0.01 -0.04 -0.04 6.85 6.89 3h71A1 ARG 492 H 0.18 0.62 0.38 -0.55 8.46 9.08 3h71A1 ARG 492 HA 0.02 0.19 0.76 -0.75 4.34 4.57 3h71A1 ARG 492 HB2 0.00 0.11 -0.10 -0.04 1.90 1.87 3h71A1 ARG 492 HB3 0.01 0.01 -0.30 -0.04 1.80 1.48 3h71A1 ARG 492 HG2 0.09 -0.04 -0.07 -0.04 1.67 1.60 3h71A1 ARG 492 HG3 0.02 -0.02 -0.23 -0.04 1.67 1.40 3h71A1 ARG 492 HD2 -0.07 0.04 -0.10 -0.04 3.22 3.05 3h71A1 ARG 492 HD3 -0.04 -0.04 -0.12 -0.04 3.22 2.98 3h71A1 VAL 493 H 0.00 0.70 0.28 -0.55 8.24 8.67 3h71A1 VAL 493 HA 0.03 0.34 0.97 -0.75 4.13 4.71 3h71A1 VAL 493 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 3h71A1 VAL 493 HG13 -0.09 0.01 -0.26 -0.04 0.97 0.59 3h71A1 VAL 493 HG23 -0.09 -0.00 -0.15 -0.04 0.95 0.67 3h71A1 VAL 494 H 0.04 0.55 0.15 -0.55 8.24 8.42 3h71A1 VAL 494 HA 0.01 0.06 0.55 -0.75 4.13 3.99 3h71A1 VAL 494 HB 0.06 -0.01 0.32 -0.04 2.12 2.44 3h71A1 VAL 494 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 3h71A1 VAL 494 HG23 0.17 0.04 0.01 -0.04 0.95 1.13 3h71A1 VAL 495 H -0.01 0.26 0.16 -0.55 8.24 8.11 3h71A1 VAL 495 HA -0.03 0.18 0.77 -0.75 4.13 4.29 3h71A1 VAL 495 HB -0.03 0.03 0.09 -0.04 2.12 2.18 3h71A1 VAL 495 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 3h71A1 VAL 495 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3h71A1 ASP 496 H -0.01 0.01 -0.15 -0.55 8.40 7.71 3h71A1 ASP 496 HA -0.04 0.26 0.78 -0.75 4.63 4.88 3h71A1 ASP 496 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.73 3h71A1 ASP 496 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 3h71A1 PRO 497 HA 0.10 -0.06 0.36 -0.51 4.44 4.34 3h71A1 PRO 497 HB2 0.33 -0.08 -0.03 -0.04 2.28 2.47 3h71A1 PRO 497 HB3 0.13 0.01 -0.08 -0.04 2.02 2.05 3h71A1 PRO 497 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 3h71A1 PRO 497 HG3 -0.04 0.15 0.06 -0.04 2.03 2.16 3h71A1 PRO 497 HD2 -0.09 0.23 -0.01 -0.04 3.68 3.78 3h71A1 PRO 497 HD3 -0.02 0.13 -0.37 -0.04 3.65 3.35 3h71A1 VAL 498 H 0.11 -0.05 0.19 -0.55 8.24 7.94 3h71A1 VAL 498 HA 0.14 0.30 0.97 -0.75 4.13 4.78 3h71A1 VAL 498 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 3h71A1 VAL 498 HG13 0.06 0.05 -0.14 -0.04 0.97 0.89 3h71A1 VAL 498 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 3h71A1 LYS 499 H 0.07 -0.13 0.11 -0.55 8.42 7.91 3h71A1 LYS 499 HA -0.01 0.18 0.59 -0.75 4.32 4.33 3h71A1 LYS 499 HB2 0.04 -0.21 0.06 -0.04 1.87 1.72 3h71A1 LYS 499 HB3 0.01 0.16 0.11 -0.04 1.79 2.04 3h71A1 LYS 499 HG2 0.03 0.06 0.02 -0.04 1.46 1.54 3h71A1 LYS 499 HG3 0.06 -0.12 0.05 -0.04 1.46 1.41 3h71A1 LYS 499 HD2 0.06 0.01 -0.00 -0.04 1.69 1.72 3h71A1 LYS 499 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 3h71A1 LYS 499 HE2 0.03 0.06 0.01 -0.04 2.99 3.05 3h71A1 LYS 499 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 3h71A1 PRO 500 HA -0.16 0.09 0.47 -0.51 4.44 4.33 3h71A1 PRO 500 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 3h71A1 PRO 500 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 3h71A1 PRO 500 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3h71A1 PRO 500 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 3h71A1 PRO 500 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 3h71A1 PRO 500 HD3 -0.02 0.14 0.25 -0.04 3.65 3.98 3h71A1 ALA 501 H -0.21 0.22 0.14 -0.55 8.40 8.00 3h71A1 ALA 501 HA -0.05 0.20 0.08 -0.75 4.34 3.81 3h71A1 ALA 501 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 3h71A1 TYR 502 H -0.35 0.46 -0.58 -0.55 8.29 7.27 3h71A1 TYR 502 HA 0.06 -0.10 0.17 -0.75 4.56 3.93 3h71A1 TYR 502 HB2 0.09 0.20 0.02 -0.04 3.06 3.32 3h71A1 TYR 502 HB3 0.06 -0.11 0.18 -0.04 2.98 3.07 3h71A1 TYR 502 HD2 0.05 0.02 -0.20 -0.04 7.15 6.98 3h71A1 TYR 502 HE2 0.06 0.11 -0.11 -0.04 6.85 6.87 3h71A1 SER 503 H 0.07 0.32 -0.35 -0.55 8.46 7.95 3h71A1 SER 503 HA 0.15 0.22 0.38 -0.75 4.49 4.48 3h71A1 SER 503 HB2 0.09 -0.06 0.11 -0.04 3.95 4.05 3h71A1 SER 503 HB3 0.06 0.18 0.05 -0.04 3.93 4.19 3h71A1 ASP 504 H 0.13 -0.07 -0.53 -0.55 8.40 7.39 3h71A1 ASP 504 HA 0.09 0.23 0.77 -0.75 4.63 4.97 3h71A1 ASP 504 HB2 0.11 0.01 0.14 -0.04 2.71 2.93 3h71A1 ASP 504 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 3h71A1 LYS 505 H 0.18 0.48 -0.21 -0.55 8.42 8.32 3h71A1 LYS 505 HA 0.09 0.03 0.44 -0.75 4.32 4.12 3h71A1 LYS 505 HB2 0.15 -0.00 0.17 -0.04 1.87 2.14 3h71A1 LYS 505 HB3 0.31 0.07 0.13 -0.04 1.79 2.25 3h71A1 LYS 505 HG2 0.34 -0.03 -0.17 -0.04 1.46 1.56 3h71A1 LYS 505 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 3h71A1 LYS 505 HD2 -0.23 0.01 0.05 -0.04 1.69 1.48 3h71A1 LYS 505 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.47 3h71A1 LYS 505 HE2 -1.18 0.04 -0.08 -0.04 2.99 1.73 3h71A1 LYS 505 HE3 -0.48 -0.04 -0.07 -0.04 2.99 2.36 3h71A1 GLY 506 H -0.02 0.53 0.33 -0.55 8.43 8.73 3h71A1 GLY 506 HA2 -0.36 0.01 0.36 -0.51 4.01 3.51 3h71A1 GLY 506 HA3 -0.69 0.12 0.63 -0.51 4.01 3.56 3h71A1 ASP 507 H -0.03 0.52 -0.12 -0.55 8.40 8.23 3h71A1 ASP 507 HA -0.18 0.13 0.65 -0.75 4.63 4.47 3h71A1 ASP 507 HB2 0.13 -0.03 0.22 -0.04 2.71 2.99 3h71A1 ASP 507 HB3 -0.05 -0.04 0.03 -0.04 2.70 2.60 3h71A1 LEU 508 H -0.17 0.64 0.27 -0.55 8.37 8.56 3h71A1 LEU 508 HA 0.04 0.29 0.95 -0.75 4.35 4.87 3h71A1 LEU 508 HB2 -0.08 0.03 -0.09 -0.04 1.64 1.46 3h71A1 LEU 508 HB3 -0.05 -0.19 -0.05 -0.04 1.64 1.31 3h71A1 LEU 508 HG 0.11 -0.06 -0.11 -0.04 1.64 1.54 3h71A1 LEU 508 HD13 0.21 0.02 -0.28 -0.04 0.93 0.84 3h71A1 LEU 508 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 3h71A1 TYR 509 H 0.25 0.83 0.41 -0.55 8.29 9.23 3h71A1 TYR 509 HA 0.05 0.20 1.09 -0.75 4.56 5.15 3h71A1 TYR 509 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 3h71A1 TYR 509 HB3 0.01 0.12 -0.24 -0.04 2.98 2.83 3h71A1 TYR 509 HD2 0.00 0.02 -0.59 -0.04 7.15 6.54 3h71A1 TYR 509 HE2 0.00 0.01 -0.14 -0.04 6.85 6.69 3h71A1 LYS 510 H 0.14 0.65 0.13 -0.55 8.42 8.78 3h71A1 LYS 510 HA -0.12 0.17 0.81 -0.75 4.32 4.43 3h71A1 LYS 510 HB2 0.10 0.00 -0.02 -0.04 1.87 1.91 3h71A1 LYS 510 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 3h71A1 LYS 510 HG2 -0.20 -0.03 -0.10 -0.04 1.46 1.08 3h71A1 LYS 510 HG3 -0.77 -0.03 -0.06 -0.04 1.46 0.55 3h71A1 LYS 510 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3h71A1 LYS 510 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 3h71A1 LYS 510 HE2 -0.15 -0.02 -0.03 -0.04 2.99 2.76 3h71A1 LYS 510 HE3 -0.38 -0.04 -0.03 -0.04 2.99 2.50 3h71A1 GLY 511 H -0.04 0.60 0.17 -0.55 8.43 8.62 3h71A1 GLY 511 HA2 -0.03 0.06 0.35 -0.51 4.01 3.88 3h71A1 GLY 511 HA3 -0.02 0.00 0.60 -0.51 4.01 4.08 3h71A1 ASN 512 H 0.03 0.13 0.19 -0.55 8.53 8.33 3h71A1 ASN 512 HA 0.02 0.21 0.72 -0.75 4.76 4.96 3h71A1 ASN 512 HB2 0.02 -0.03 0.11 -0.04 2.88 2.94 3h71A1 ASN 512 HB3 0.04 0.01 0.17 -0.04 2.79 2.96 3h71A1 ASN 512 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 3h71A1 ASN 512 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 3h71A1 GLN 513 H 0.12 0.38 -0.32 -0.55 8.47 8.11 3h71A1 GLN 513 HA 0.10 0.13 0.83 -0.75 4.36 4.66 3h71A1 GLN 513 HB2 0.04 -0.08 0.08 -0.04 2.15 2.16 3h71A1 GLN 513 HB3 0.04 0.05 0.16 -0.04 2.02 2.23 3h71A1 GLN 513 HG2 0.00 0.16 -0.20 -0.04 2.40 2.32 3h71A1 GLN 513 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 3h71A1 GLN 513 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3h71A1 GLN 513 HE22 0.01 0.11 -0.05 -0.04 7.69 7.72 3h71A1 LEU 514 H -0.02 0.16 0.15 -0.55 8.37 8.11 3h71A1 LEU 514 HA -0.98 0.09 0.56 -0.75 4.35 3.27 3h71A1 LEU 514 HB2 -0.48 -0.00 0.07 -0.04 1.64 1.19 3h71A1 LEU 514 HB3 -0.15 -0.02 0.18 -0.04 1.64 1.61 3h71A1 LEU 514 HG -0.20 0.02 -0.26 -0.04 1.64 1.16 3h71A1 LEU 514 HD13 -0.57 0.04 0.02 -0.04 0.93 0.38 3h71A1 LEU 514 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.77 3h71A1 LEU 515 H -0.22 0.64 0.48 -0.55 8.37 8.73 3h71A1 LEU 515 HA -0.04 0.18 0.92 -0.75 4.35 4.66 3h71A1 LEU 515 HB2 0.02 0.03 0.03 -0.04 1.64 1.69 3h71A1 LEU 515 HB3 0.02 0.05 -0.05 -0.04 1.64 1.61 3h71A1 LEU 515 HG 0.05 0.03 -0.10 -0.04 1.64 1.57 3h71A1 LEU 515 HD13 0.21 -0.01 -0.05 -0.04 0.93 1.04 3h71A1 LEU 515 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 3h71A1 GLY 516 H -0.14 0.36 0.28 -0.55 8.43 8.38 3h71A1 GLY 516 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 3h71A1 GLY 516 HA3 -0.01 -0.04 0.49 -0.51 4.01 3.94 3h71A1 ASN 517 H -0.30 0.29 0.24 -0.55 8.53 8.22 3h71A1 ASN 517 HA -0.37 0.18 0.86 -0.75 4.76 4.68 3h71A1 ASN 517 HB2 -0.86 0.06 -0.24 -0.04 2.88 1.81 3h71A1 ASN 517 HB3 -2.50 -0.04 0.06 -0.04 2.79 0.27 3h71A1 ASN 517 HD21 -0.09 0.45 -0.06 -0.04 7.03 7.29 3h71A1 ASN 517 HD22 -0.21 -0.05 -0.16 -0.04 7.74 7.29 3h71A1 ILE 518 H -0.38 0.71 0.27 -0.55 8.25 8.30 3h71A1 ILE 518 HA -0.09 0.38 0.56 -0.75 4.18 4.27 3h71A1 ILE 518 HB -0.10 -0.05 0.03 -0.04 1.89 1.73 3h71A1 ILE 518 HG12 -0.66 0.10 0.20 -0.04 1.49 1.09 3h71A1 ILE 518 HG13 -0.84 0.04 -0.22 -0.04 1.21 0.16 3h71A1 ILE 518 HG23 -0.12 0.02 -0.09 -0.04 0.93 0.70 3h71A1 ILE 518 HD13 -0.20 -0.00 -0.06 -0.04 0.88 0.58 3h71A1 TYR 519 H -0.34 0.02 -0.38 -0.55 8.29 7.04 3h71A1 TYR 519 HA 0.06 0.19 0.77 -0.75 4.56 4.83 3h71A1 TYR 519 HB2 0.06 0.02 0.01 -0.04 3.06 3.11 3h71A1 TYR 519 HB3 0.10 0.01 0.16 -0.04 2.98 3.21 3h71A1 TYR 519 HD2 0.07 0.07 -0.08 -0.04 7.15 7.17 3h71A1 TYR 519 HE2 0.16 0.02 -0.20 -0.04 6.85 6.79 3h71A1 PHE 520 H 0.03 0.32 -0.14 -0.55 8.34 7.99 3h71A1 PHE 520 HA 0.08 0.03 0.65 -0.75 4.62 4.63 3h71A1 PHE 520 HB2 0.03 0.11 0.20 -0.04 3.15 3.45 3h71A1 PHE 520 HB3 0.03 -0.00 0.06 -0.04 3.06 3.11 3h71A1 PHE 520 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.19 3h71A1 PHE 520 HE2 0.05 0.13 -0.08 -0.04 7.38 7.44 3h71A1 PHE 520 HZ 0.04 0.15 -0.09 -0.04 7.32 7.39 3h71A1 THR 521 H 0.14 0.03 0.18 -0.55 8.28 8.09 3h71A1 THR 521 HA 0.11 0.27 0.96 -0.75 4.39 4.97 3h71A1 THR 521 HB 0.06 -0.04 0.09 -0.04 4.32 4.39 3h71A1 THR 521 HG23 0.13 0.04 -0.20 -0.04 1.22 1.16 3h71A1 THR 522 H 0.04 0.09 0.10 -0.55 8.28 7.96 3h71A1 THR 522 HA 0.01 0.24 0.91 -0.75 4.39 4.79 3h71A1 THR 522 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 3h71A1 THR 522 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 3h71A1 ASN 523 H -0.01 0.14 0.10 -0.55 8.53 8.22 3h71A1 ASN 523 HA -0.01 0.03 0.29 -0.75 4.76 4.32 3h71A1 ASN 523 HB2 -0.04 0.01 -0.33 -0.04 2.88 2.48 3h71A1 ASN 523 HB3 -0.02 0.04 0.11 -0.04 2.79 2.88 3h71A1 ASN 523 HD21 -0.03 -0.12 0.05 -0.04 7.03 6.89 3h71A1 ASN 523 HD22 -0.04 0.76 0.10 -0.04 7.74 8.53 3h71A1 LYS 524 H 0.02 -0.01 -0.44 -0.55 8.42 7.43 3h71A1 LYS 524 HA 0.09 0.05 0.40 -0.75 4.32 4.11 3h71A1 LYS 524 HB2 0.01 -0.02 -0.06 -0.04 1.87 1.76 3h71A1 LYS 524 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 3h71A1 LYS 524 HG2 0.15 -0.02 -0.24 -0.04 1.46 1.31 3h71A1 LYS 524 HG3 0.06 -0.14 -0.48 -0.04 1.46 0.87 3h71A1 LYS 524 HD2 0.07 0.14 -0.18 -0.04 1.69 1.69 3h71A1 LYS 524 HD3 0.02 -0.08 -0.19 -0.04 1.68 1.39 3h71A1 LYS 524 HE2 0.01 -0.07 -0.52 -0.04 2.99 2.38 3h71A1 LYS 524 HE3 -0.01 0.03 -0.20 -0.04 2.99 2.77 3h71A1 THR 525 H 0.09 0.05 0.25 -0.55 8.28 8.12 3h71A1 THR 525 HA 0.01 0.16 0.85 -0.75 4.39 4.66 3h71A1 THR 525 HB 0.02 0.02 0.22 -0.04 4.32 4.53 3h71A1 THR 525 HG23 0.03 0.00 0.00 -0.04 1.22 1.21 3h71A1 SER 526 H 0.01 0.01 0.06 -0.55 8.46 7.99 3h71A1 SER 526 HA -0.04 0.22 0.76 -0.75 4.49 4.67 3h71A1 SER 526 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.88 3h71A1 SER 526 HB3 -0.02 -0.05 -0.35 -0.04 3.93 3.46 3h71A1 PRO 527 HA -0.34 0.15 0.55 -0.51 4.44 4.30 3h71A1 PRO 527 HB2 -1.77 0.01 -0.06 -0.04 2.28 0.42 3h71A1 PRO 527 HB3 -0.60 0.02 0.06 -0.04 2.02 1.47 3h71A1 PRO 527 HG2 -0.53 0.00 0.00 -0.04 2.03 1.46 3h71A1 PRO 527 HG3 -0.24 0.07 -0.04 -0.04 2.03 1.77 3h71A1 PRO 527 HD2 -0.41 0.08 0.10 -0.04 3.68 3.40 3h71A1 PRO 527 HD3 -0.11 0.15 0.16 -0.04 3.65 3.80 3h71A1 PHE 528 H -0.20 0.02 -0.26 -0.55 8.34 7.35 3h71A1 PHE 528 HA -0.14 0.55 1.18 -0.75 4.62 5.45 3h71A1 PHE 528 HB2 -0.20 -0.07 -0.10 -0.04 3.15 2.74 3h71A1 PHE 528 HB3 -0.18 0.03 -0.14 -0.04 3.06 2.73 3h71A1 PHE 528 HD2 -0.45 0.04 -0.27 -0.04 7.28 6.56 3h71A1 PHE 528 HE2 -2.06 -0.02 -0.14 -0.04 7.38 5.11 3h71A1 PHE 528 HZ -0.67 -0.05 -0.12 -0.04 7.32 6.45 3h71A1 ARG 529 H 0.15 0.38 0.36 -0.55 8.46 8.80 3h71A1 ARG 529 HA 0.07 0.17 0.90 -0.75 4.34 4.73 3h71A1 ARG 529 HB2 0.13 0.14 0.12 -0.04 1.90 2.24 3h71A1 ARG 529 HB3 0.08 -0.03 -0.13 -0.04 1.80 1.69 3h71A1 ARG 529 HG2 0.13 -0.08 0.01 -0.04 1.67 1.69 3h71A1 ARG 529 HG3 0.20 0.14 -0.22 -0.04 1.67 1.76 3h71A1 ARG 529 HD2 0.11 0.09 -0.03 -0.04 3.22 3.35 3h71A1 ARG 529 HD3 0.08 -0.04 -0.00 -0.04 3.22 3.21 3h71A1 ILE 530 H 0.13 0.53 0.29 -0.55 8.25 8.65 3h71A1 ILE 530 HA 0.09 0.25 0.70 -0.75 4.18 4.47 3h71A1 ILE 530 HB 0.11 -0.06 0.21 -0.04 1.89 2.11 3h71A1 ILE 530 HG12 0.26 0.07 0.10 -0.04 1.49 1.88 3h71A1 ILE 530 HG13 0.21 0.13 -0.31 -0.04 1.21 1.19 3h71A1 ILE 530 HG23 0.10 0.00 0.01 -0.04 0.93 0.99 3h71A1 ILE 530 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 3h71A1 ALA 531 H 0.21 0.12 0.16 -0.55 8.40 8.34 3h71A1 ALA 531 HA 0.29 0.01 0.38 -0.75 4.34 4.27 3h71A1 ALA 531 HB3 0.22 0.06 -0.12 -0.04 1.41 1.53 3h71A1 LYS 532 H 0.08 0.08 0.08 -0.55 8.42 8.11 3h71A1 LYS 532 HA 0.17 0.13 0.57 -0.75 4.32 4.43 3h71A1 LYS 532 HB2 0.03 -0.07 0.22 -0.04 1.87 2.01 3h71A1 LYS 532 HB3 0.06 0.10 0.10 -0.04 1.79 2.01 3h71A1 LYS 532 HG2 0.09 0.07 -0.01 -0.04 1.46 1.57 3h71A1 LYS 532 HG3 0.08 0.01 0.01 -0.04 1.46 1.53 3h71A1 LYS 532 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 3h71A1 LYS 532 HD3 0.00 -0.07 0.06 -0.04 1.68 1.63 3h71A1 LYS 532 HE2 0.01 0.08 0.08 -0.04 2.99 3.13 3h71A1 LYS 532 HE3 0.03 0.07 0.04 -0.04 2.99 3.08 3h71A1 ASP 533 H 0.23 0.36 0.06 -0.55 8.40 8.50 3h71A1 ASP 533 HA 0.00 0.22 0.73 -0.75 4.63 4.83 3h71A1 ASP 533 HB2 -0.09 -0.05 -0.29 -0.04 2.71 2.24 3h71A1 ASP 533 HB3 -0.55 0.00 -0.10 -0.04 2.70 2.02 3h71A1 SER 534 H -0.28 0.25 0.15 -0.55 8.46 8.03 3h71A1 SER 534 HA -0.50 0.13 0.86 -0.75 4.49 4.23 3h71A1 SER 534 HB2 0.21 -0.02 0.02 -0.04 3.95 4.11 3h71A1 SER 534 HB3 -0.16 0.24 0.27 -0.04 3.93 4.24 3h71A1 TYR 535 H -0.47 0.23 0.26 -0.55 8.29 7.76 3h71A1 TYR 535 HA -0.16 0.19 1.04 -0.75 4.56 4.88 3h71A1 TYR 535 HB2 -0.43 0.09 -0.04 -0.04 3.06 2.64 3h71A1 TYR 535 HB3 -0.01 -0.08 0.01 -0.04 2.98 2.86 3h71A1 TYR 535 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 3h71A1 TYR 535 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 3h71A1 LEU 536 H 0.08 0.08 0.19 -0.55 8.37 8.17 3h71A1 LEU 536 HA -0.19 0.32 0.97 -0.75 4.35 4.70 3h71A1 LEU 536 HB2 -0.15 -0.04 -0.02 -0.04 1.64 1.38 3h71A1 LEU 536 HB3 -0.16 -0.08 -0.05 -0.04 1.64 1.31 3h71A1 LEU 536 HG -0.22 0.04 -0.13 -0.04 1.64 1.29 3h71A1 LEU 536 HD13 -0.23 0.06 -0.15 -0.04 0.93 0.58 3h71A1 LEU 536 HD23 -0.21 -0.01 -0.24 -0.04 0.89 0.39 3h71A1 TRP 537 H -0.22 0.86 0.30 -0.55 7.97 8.37 3h71A1 TRP 537 HA -0.24 0.20 1.01 -0.75 4.62 4.83 3h71A1 TRP 537 HB2 -0.59 0.11 0.04 -0.04 3.23 2.75 3h71A1 TRP 537 HB3 -0.36 -0.00 0.05 -0.04 3.23 2.87 3h71A1 TRP 537 HD1 -0.11 0.05 -0.49 -0.04 7.22 6.62 3h71A1 TRP 537 HE1 -0.20 -0.05 -0.13 -0.04 10.20 9.78 3h71A1 TRP 537 HE3 0.18 0.02 -0.10 -0.04 7.59 7.66 3h71A1 TRP 537 HZ2 -0.42 -0.05 -0.12 -0.04 7.44 6.82 3h71A1 TRP 537 HZ3 0.03 -0.03 -0.09 -0.04 7.13 7.00 3h71A1 TRP 537 HH2 -0.32 -0.04 -0.11 -0.04 7.19 6.67 3h71A1 SER 539 HA 0.15 -0.06 0.18 -0.75 4.49 4.01 3h71A1 SER 539 HB2 0.34 -0.00 -0.02 -0.04 3.95 4.22 3h71A1 SER 539 HB3 0.37 -0.00 -0.06 -0.04 3.93 4.19 3h71A1 TYR 540 H -0.10 0.05 0.20 -0.55 8.29 7.89 3h71A1 TYR 540 HA 0.24 0.39 1.08 -0.75 4.56 5.52 3h71A1 TYR 540 HB2 -0.37 -0.03 0.04 -0.04 3.06 2.66 3h71A1 TYR 540 HB3 0.08 0.09 -0.16 -0.04 2.98 2.95 3h71A1 TYR 540 HD2 0.02 0.02 -0.29 -0.04 7.15 6.86 3h71A1 TYR 540 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 3h71A1 SER 541 H -0.28 0.64 0.39 -0.55 8.46 8.67 3h71A1 SER 541 HA -0.41 0.23 1.05 -0.75 4.49 4.60 3h71A1 SER 541 HB2 -2.40 0.22 -0.13 -0.04 3.95 1.59 3h71A1 SER 541 HB3 -1.14 0.02 0.10 -0.04 3.93 2.87 3h71A1 ASP 542 H -0.15 0.24 0.16 -0.55 8.40 8.10 3h71A1 ASP 542 HA -0.11 0.25 0.91 -0.75 4.63 4.92 3h71A1 ASP 542 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 3h71A1 ASP 542 HB3 -0.05 0.03 0.18 -0.04 2.70 2.82 3h71A1 ASP 543 H -0.22 0.04 -0.08 -0.55 8.40 7.60 3h71A1 ASP 543 HA -0.08 0.32 0.91 -0.75 4.63 5.02 3h71A1 ASP 543 HB2 -0.06 0.05 0.18 -0.04 2.71 2.84 3h71A1 ASP 543 HB3 -0.07 0.09 -0.03 -0.04 2.70 2.64 3h71A1 ASP 544 H -0.12 0.25 -0.22 -0.55 8.40 7.76 3h71A1 ASP 544 HA -0.07 0.08 0.25 -0.75 4.63 4.14 3h71A1 ASP 544 HB2 -0.04 -0.00 -0.22 -0.04 2.71 2.40 3h71A1 ASP 544 HB3 -0.04 0.16 -0.04 -0.04 2.70 2.74 3h71A1 GLY 545 H -0.31 -0.06 -0.33 -0.55 8.43 7.18 3h71A1 GLY 545 HA2 -0.40 0.07 0.12 -0.51 4.01 3.29 3h71A1 GLY 545 HA3 0.11 0.18 0.45 -0.51 4.01 4.23 3h71A1 LYS 546 H -0.11 0.23 -0.32 -0.55 8.42 7.67 3h71A1 LYS 546 HA 0.09 0.13 0.43 -0.75 4.32 4.22 3h71A1 LYS 546 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.84 3h71A1 LYS 546 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 3h71A1 LYS 546 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.38 3h71A1 LYS 546 HG3 -0.01 0.11 -0.06 -0.04 1.46 1.45 3h71A1 LYS 546 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3h71A1 LYS 546 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3h71A1 LYS 546 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3h71A1 LYS 546 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 3h71A1 THR 547 H -0.21 -0.01 -0.03 -0.55 8.28 7.48 3h71A1 THR 547 HA 0.14 0.28 0.87 -0.75 4.39 4.93 3h71A1 THR 547 HB 0.04 0.09 0.02 -0.04 4.32 4.43 3h71A1 THR 547 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 3h71A1 TRP 548 H 0.32 0.24 0.12 -0.55 7.97 8.11 3h71A1 TRP 548 HA -0.02 0.24 1.00 -0.75 4.62 5.09 3h71A1 TRP 548 HB2 0.13 0.07 0.01 -0.04 3.23 3.40 3h71A1 TRP 548 HB3 0.05 0.10 -0.05 -0.04 3.23 3.30 3h71A1 TRP 548 HD1 0.05 -0.00 -0.41 -0.04 7.22 6.82 3h71A1 TRP 548 HE1 0.06 0.29 -0.28 -0.04 10.20 10.23 3h71A1 TRP 548 HE3 0.08 0.01 -0.51 -0.04 7.59 7.12 3h71A1 TRP 548 HZ2 0.09 -0.02 -0.17 -0.04 7.44 7.29 3h71A1 TRP 548 HZ3 0.14 0.14 -0.32 -0.04 7.13 7.05 3h71A1 TRP 548 HH2 0.11 -0.01 -0.29 -0.04 7.19 6.96 3h71A1 SER 549 H -0.14 0.43 0.31 -0.55 8.46 8.52 3h71A1 SER 549 HA -0.10 -0.01 0.50 -0.75 4.49 4.12 3h71A1 SER 549 HB2 -0.45 -0.00 0.16 -0.04 3.95 3.62 3h71A1 SER 549 HB3 -1.11 -0.04 0.16 -0.04 3.93 2.90 3h71A1 ALA 550 H -0.29 0.00 0.17 -0.55 8.40 7.74 3h71A1 ALA 550 HA -1.59 0.12 0.48 -0.75 4.34 2.59 3h71A1 ALA 550 HB3 -0.48 -0.00 0.12 -0.04 1.41 1.01 3h71A1 PRO 551 HA -0.10 0.11 0.44 -0.51 4.44 4.38 3h71A1 PRO 551 HB2 -0.86 -0.05 -0.01 -0.04 2.28 1.32 3h71A1 PRO 551 HB3 -0.01 0.06 0.03 -0.04 2.02 2.05 3h71A1 PRO 551 HG2 0.10 0.01 0.05 -0.04 2.03 2.15 3h71A1 PRO 551 HG3 0.17 0.12 0.03 -0.04 2.03 2.31 3h71A1 PRO 551 HD2 -0.36 0.02 0.19 -0.04 3.68 3.49 3h71A1 PRO 551 HD3 -0.55 0.13 0.23 -0.04 3.65 3.43 3h71A1 GLN 552 H -0.15 0.26 0.28 -0.55 8.47 8.32 3h71A1 GLN 552 HA -0.24 0.14 0.92 -0.75 4.36 4.43 3h71A1 GLN 552 HB2 0.00 0.03 0.03 -0.04 2.15 2.17 3h71A1 GLN 552 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 3h71A1 GLN 552 HG2 -0.06 0.05 -0.18 -0.04 2.40 2.17 3h71A1 GLN 552 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 3h71A1 GLN 552 HE21 0.08 0.06 -0.01 -0.04 6.97 7.06 3h71A1 GLN 552 HE22 0.01 0.04 -0.09 -0.04 7.69 7.61 3h71A1 ASP 553 H -0.24 0.15 0.12 -0.55 8.40 7.88 3h71A1 ASP 553 HA -0.06 0.19 0.76 -0.75 4.63 4.76 3h71A1 ASP 553 HB2 -0.24 0.03 0.07 -0.04 2.71 2.53 3h71A1 ASP 553 HB3 -0.03 -0.03 0.22 -0.04 2.70 2.83 3h71A1 ILE 554 H -0.02 0.50 0.33 -0.55 8.25 8.51 3h71A1 ILE 554 HA -0.05 0.13 0.75 -0.75 4.18 4.26 3h71A1 ILE 554 HB -0.16 -0.05 0.05 -0.04 1.89 1.69 3h71A1 ILE 554 HG12 -0.20 0.09 -0.12 -0.04 1.49 1.22 3h71A1 ILE 554 HG13 -0.20 0.01 -0.29 -0.04 1.21 0.69 3h71A1 ILE 554 HG23 -0.13 0.03 -0.16 -0.04 0.93 0.63 3h71A1 ILE 554 HD13 -0.69 -0.01 -0.16 -0.04 0.88 -0.02 3h71A1 THR 555 H 0.07 0.10 -0.04 -0.55 8.28 7.86 3h71A1 THR 555 HA -0.08 0.05 0.34 -0.75 4.39 3.95 3h71A1 THR 555 HB 0.25 0.02 0.04 -0.04 4.32 4.59 3h71A1 THR 555 HG23 -0.03 0.03 0.00 -0.04 1.22 1.18 3h71A1 PRO 556 HA -0.32 0.08 0.22 -0.51 4.44 3.91 3h71A1 PRO 556 HB2 -0.36 -0.03 0.04 -0.04 2.28 1.89 3h71A1 PRO 556 HB3 -1.15 -0.06 -0.01 -0.04 2.02 0.76 3h71A1 PRO 556 HG2 -0.22 0.10 -0.06 -0.04 2.03 1.81 3h71A1 PRO 556 HG3 -0.37 -0.00 -0.03 -0.04 2.03 1.58 3h71A1 PRO 556 HD2 -0.11 0.04 -0.53 -0.04 3.68 3.04 3h71A1 PRO 556 HD3 -0.40 0.03 -0.05 -0.04 3.65 3.19 3h71A1 VAL 558 HA -0.04 -0.17 0.24 -0.75 4.13 3.40 3h71A1 VAL 558 HB -0.06 -0.07 -0.08 -0.04 2.12 1.87 3h71A1 VAL 558 HG13 -0.01 -0.04 -0.25 -0.04 0.97 0.63 3h71A1 VAL 558 HG23 -0.13 0.05 -0.16 -0.04 0.95 0.68 3h71A1 LYS 559 H -0.12 0.70 -0.08 -0.55 8.42 8.36 3h71A1 LYS 559 HA -0.22 0.04 0.77 -0.75 4.32 4.16 3h71A1 LYS 559 HB2 -0.17 -0.02 0.04 -0.04 1.87 1.68 3h71A1 LYS 559 HB3 -0.12 -0.07 0.04 -0.04 1.79 1.60 3h71A1 LYS 559 HG2 -0.23 0.11 -0.17 -0.04 1.46 1.13 3h71A1 LYS 559 HG3 -0.30 -0.04 -0.04 -0.04 1.46 1.05 3h71A1 LYS 559 HD2 -0.25 -0.03 0.00 -0.04 1.69 1.38 3h71A1 LYS 559 HD3 -0.19 -0.10 0.01 -0.04 1.68 1.35 3h71A1 LYS 559 HE2 -0.27 -0.02 -0.17 -0.04 2.99 2.49 3h71A1 LYS 559 HE3 -0.28 0.01 0.11 -0.04 2.99 2.79 3h71A1 ALA 560 H -0.35 0.14 0.15 -0.55 8.40 7.80 3h71A1 ALA 560 HA -0.12 0.06 0.43 -0.75 4.34 3.96 3h71A1 ALA 560 HB3 -0.44 -0.01 0.09 -0.04 1.41 1.00 3h71A1 ASP 561 H -0.03 0.07 0.15 -0.55 8.40 8.03 3h71A1 ASP 561 HA -0.04 0.18 0.38 -0.75 4.63 4.39 3h71A1 ASP 561 HB2 0.08 -0.07 0.09 -0.04 2.71 2.77 3h71A1 ASP 561 HB3 0.06 0.01 0.05 -0.04 2.70 2.78 3h71A1 TRP 562 H -0.07 -0.02 -0.31 -0.55 7.97 7.01 3h71A1 TRP 562 HA 0.02 0.16 0.50 -0.75 4.62 4.54 3h71A1 TRP 562 HB2 0.03 0.02 0.13 -0.04 3.23 3.37 3h71A1 TRP 562 HB3 0.02 -0.06 0.03 -0.04 3.23 3.18 3h71A1 TRP 562 HD1 0.04 -0.05 0.01 -0.04 7.22 7.18 3h71A1 TRP 562 HE1 0.12 -0.00 -0.00 -0.04 10.20 10.27 3h71A1 TRP 562 HE3 0.06 -0.01 0.02 -0.04 7.59 7.61 3h71A1 TRP 562 HZ2 0.11 -0.03 -0.07 -0.04 7.44 7.41 3h71A1 TRP 562 HZ3 0.08 0.13 -0.40 -0.04 7.13 6.90 3h71A1 TRP 562 HH2 0.07 0.02 -0.24 -0.04 7.19 7.00 3h71A1 LYS 564 HA -0.01 -0.05 0.03 -0.75 4.32 3.53 3h71A1 LYS 564 HB2 0.06 -0.08 -0.09 -0.04 1.87 1.73 3h71A1 LYS 564 HB3 0.15 -0.23 -0.02 -0.04 1.79 1.65 3h71A1 LYS 564 HG2 -0.07 -0.01 -0.14 -0.04 1.46 1.20 3h71A1 LYS 564 HG3 -0.07 0.05 -0.10 -0.04 1.46 1.29 3h71A1 LYS 564 HD2 -0.18 -0.04 -0.08 -0.04 1.69 1.35 3h71A1 LYS 564 HD3 -0.67 -0.11 -0.06 -0.04 1.68 0.79 3h71A1 LYS 564 HE2 -0.80 -0.06 -0.03 -0.04 2.99 2.06 3h71A1 LYS 564 HE3 -0.23 0.25 -0.00 -0.04 2.99 2.96 3h71A1 PHE 565 H 0.27 -0.01 0.09 -0.55 8.34 8.14 3h71A1 PHE 565 HA -0.02 0.11 0.65 -0.75 4.62 4.61 3h71A1 PHE 565 HB2 0.15 0.03 0.03 -0.04 3.15 3.31 3h71A1 PHE 565 HB3 0.07 -0.11 0.05 -0.04 3.06 3.03 3h71A1 PHE 565 HD2 -0.02 -0.03 -0.20 -0.04 7.28 6.99 3h71A1 PHE 565 HE2 -0.81 0.02 -0.15 -0.04 7.38 6.41 3h71A1 PHE 565 HZ -0.24 0.02 -0.09 -0.04 7.32 6.97 3h71A1 LEU 566 H -0.81 0.22 0.05 -0.55 8.37 7.28 3h71A1 LEU 566 HA -0.63 0.23 0.71 -0.75 4.35 3.91 3h71A1 LEU 566 HB2 -0.37 0.04 -0.07 -0.04 1.64 1.19 3h71A1 LEU 566 HB3 -0.40 0.00 0.02 -0.04 1.64 1.23 3h71A1 LEU 566 HG -0.33 -0.02 -0.39 -0.04 1.64 0.85 3h71A1 LEU 566 HD13 -0.23 0.02 -0.14 -0.04 0.93 0.53 3h71A1 LEU 566 HD23 -0.22 -0.02 -0.20 -0.04 0.89 0.41 3h71A1 GLY 567 H -1.00 0.63 0.24 -0.55 8.43 7.74 3h71A1 GLY 567 HA2 -0.40 0.19 0.78 -0.51 4.01 4.07 3h71A1 GLY 567 HA3 -0.39 -0.01 0.28 -0.51 4.01 3.38 3h71A1 VAL 568 H -0.00 0.14 0.11 -0.55 8.24 7.95 3h71A1 VAL 568 HA 0.05 0.15 0.63 -0.75 4.13 4.21 3h71A1 VAL 568 HB 0.08 0.11 -0.10 -0.04 2.12 2.18 3h71A1 VAL 568 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 3h71A1 VAL 568 HG23 0.12 0.02 -0.30 -0.04 0.95 0.75 3h71A1 GLY 569 H 0.15 0.72 -0.06 -0.55 8.43 8.70 3h71A1 GLY 569 HA2 0.22 0.05 0.78 -0.51 4.01 4.55 3h71A1 GLY 569 HA3 0.14 -0.14 0.37 -0.51 4.01 3.87 3h71A1 PRO 570 HA 0.13 0.13 0.34 -0.51 4.44 4.53 3h71A1 PRO 570 HB2 0.17 0.07 -0.03 -0.04 2.28 2.45 3h71A1 PRO 570 HB3 0.16 -0.09 0.09 -0.04 2.02 2.15 3h71A1 PRO 570 HG2 0.21 -0.00 0.06 -0.04 2.03 2.26 3h71A1 PRO 570 HG3 0.34 -0.06 0.07 -0.04 2.03 2.33 3h71A1 PRO 570 HD2 0.16 -0.02 0.21 -0.04 3.68 3.98 3h71A1 PRO 570 HD3 0.25 0.29 0.07 -0.04 3.65 4.23 3h71A1 GLY 571 H 0.12 0.25 0.28 -0.55 8.43 8.54 3h71A1 GLY 571 HA2 0.12 0.10 0.52 -0.51 4.01 4.24 3h71A1 GLY 571 HA3 0.11 0.18 1.01 -0.51 4.01 4.81 3h71A1 THR 572 H 0.14 0.22 0.36 -0.55 8.28 8.44 3h71A1 THR 572 HA 0.16 0.15 1.28 -0.75 4.39 5.23 3h71A1 THR 572 HB 0.16 -0.02 0.37 -0.04 4.32 4.78 3h71A1 THR 572 HG23 0.17 0.06 0.12 -0.04 1.22 1.53 3h71A1 GLY 573 H 0.17 0.43 0.33 -0.55 8.43 8.82 3h71A1 GLY 573 HA2 0.16 0.04 0.70 -0.51 4.01 4.40 3h71A1 GLY 573 HA3 0.18 0.10 0.52 -0.51 4.01 4.29 3h71A1 ILE 574 H 0.17 0.36 0.39 -0.55 8.25 8.63 3h71A1 ILE 574 HA 0.15 0.21 1.03 -0.75 4.18 4.81 3h71A1 ILE 574 HB 0.12 -0.07 0.15 -0.04 1.89 2.05 3h71A1 ILE 574 HG12 0.16 0.05 0.01 -0.04 1.49 1.67 3h71A1 ILE 574 HG13 0.13 -0.06 -0.37 -0.04 1.21 0.87 3h71A1 ILE 574 HG23 0.16 0.02 0.00 -0.04 0.93 1.07 3h71A1 ILE 574 HD13 0.13 -0.00 -0.22 -0.04 0.88 0.75 3h71A1 VAL 575 H 0.11 0.26 0.24 -0.55 8.24 8.30 3h71A1 VAL 575 HA 0.10 0.33 0.92 -0.75 4.13 4.72 3h71A1 VAL 575 HB 0.10 -0.04 0.15 -0.04 2.12 2.29 3h71A1 VAL 575 HG13 0.07 0.04 -0.17 -0.04 0.97 0.87 3h71A1 VAL 575 HG23 0.14 -0.01 -0.09 -0.04 0.95 0.95 3h71A1 LEU 576 H 0.06 0.67 0.19 -0.55 8.37 8.74 3h71A1 LEU 576 HA 0.04 -0.01 0.48 -0.75 4.35 4.11 3h71A1 LEU 576 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 3h71A1 LEU 576 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 3h71A1 LEU 576 HG 0.04 0.20 0.06 -0.04 1.64 1.89 3h71A1 LEU 576 HD13 0.01 0.05 -0.04 -0.04 0.93 0.91 3h71A1 LEU 576 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 3h71A1 ARG 577 H 0.00 0.11 0.25 -0.55 8.46 8.27 3h71A1 ARG 577 HA 0.02 0.16 0.71 -0.75 4.34 4.47 3h71A1 ARG 577 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 3h71A1 ARG 577 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.85 3h71A1 ARG 577 HG2 0.02 0.07 0.08 -0.04 1.67 1.79 3h71A1 ARG 577 HG3 -0.02 0.00 0.16 -0.04 1.67 1.77 3h71A1 ARG 577 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 3h71A1 ARG 577 HD3 -0.03 0.03 0.06 -0.04 3.22 3.24 3h71A1 ASN 578 H -0.01 0.14 0.07 -0.55 8.53 8.18 3h71A1 ASN 578 HA -0.01 0.18 0.70 -0.75 4.76 4.88 3h71A1 ASN 578 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.89 3h71A1 ASN 578 HB3 -0.01 0.07 -0.19 -0.04 2.79 2.62 3h71A1 ASN 578 HD21 -0.04 0.21 -0.01 -0.04 7.03 7.15 3h71A1 ASN 578 HD22 -0.04 -0.03 -0.12 -0.04 7.74 7.52 3h71A1 GLY 579 H -0.03 0.12 0.12 -0.55 8.43 8.09 3h71A1 GLY 579 HA2 -0.05 0.07 0.36 -0.51 4.01 3.88 3h71A1 GLY 579 HA3 -0.04 0.16 0.59 -0.51 4.01 4.21 3h71A1 PRO 580 HA -0.18 0.08 0.41 -0.51 4.44 4.23 3h71A1 PRO 580 HB2 -0.76 0.04 -0.00 -0.04 2.28 1.52 3h71A1 PRO 580 HB3 -0.30 0.03 0.11 -0.04 2.02 1.81 3h71A1 PRO 580 HG2 -0.15 0.06 0.09 -0.04 2.03 1.99 3h71A1 PRO 580 HG3 -0.13 0.02 0.09 -0.04 2.03 1.97 3h71A1 PRO 580 HD2 -0.13 0.15 0.19 -0.04 3.68 3.85 3h71A1 PRO 580 HD3 -0.09 0.09 0.23 -0.04 3.65 3.85 3h71A1 HIS 581 H -0.16 0.08 -0.47 -0.55 8.41 7.32 3h71A1 HIS 581 HA -0.06 0.26 0.84 -0.75 4.63 4.91 3h71A1 HIS 581 HB2 -0.09 -0.01 -0.01 -0.04 3.26 3.12 3h71A1 HIS 581 HB3 -0.11 0.02 0.11 -0.04 3.20 3.18 3h71A1 HIS 581 HD2 -0.11 -0.06 -0.28 -0.04 6.97 6.48 3h71A1 HIS 581 HE1 -0.09 -0.01 -0.09 -0.04 7.75 7.51 3h71A1 LYS 582 H -0.04 0.38 -0.43 -0.55 8.42 7.78 3h71A1 LYS 582 HA 0.01 -0.02 0.11 -0.75 4.32 3.66 3h71A1 LYS 582 HB2 -0.01 -0.06 -0.25 -0.04 1.87 1.50 3h71A1 LYS 582 HB3 -0.02 -0.02 -0.07 -0.04 1.79 1.65 3h71A1 LYS 582 HG2 0.01 0.01 -0.27 -0.04 1.46 1.17 3h71A1 LYS 582 HG3 0.01 0.04 -0.36 -0.04 1.46 1.11 3h71A1 LYS 582 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 3h71A1 LYS 582 HD3 -0.00 -0.06 -0.08 -0.04 1.68 1.50 3h71A1 LYS 582 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 3h71A1 LYS 582 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 3h71A1 GLY 583 H 0.03 0.67 0.22 -0.55 8.43 8.80 3h71A1 GLY 583 HA2 0.04 -0.04 0.37 -0.51 4.01 3.86 3h71A1 GLY 583 HA3 0.00 0.12 0.67 -0.51 4.01 4.28 3h71A1 ARG 584 H 0.02 0.46 -0.18 -0.55 8.46 8.21 3h71A1 ARG 584 HA -0.03 0.13 0.60 -0.75 4.34 4.29 3h71A1 ARG 584 HB2 -0.00 0.00 0.07 -0.04 1.90 1.94 3h71A1 ARG 584 HB3 0.01 -0.02 0.15 -0.04 1.80 1.90 3h71A1 ARG 584 HG2 0.04 0.01 -0.45 -0.04 1.67 1.23 3h71A1 ARG 584 HG3 0.10 -0.08 -0.12 -0.04 1.67 1.52 3h71A1 ARG 584 HD2 -0.22 0.01 -0.00 -0.04 3.22 2.96 3h71A1 ARG 584 HD3 -0.42 0.04 -0.11 -0.04 3.22 2.70 3h71A1 ILE 585 H -0.05 0.47 0.43 -0.55 8.25 8.56 3h71A1 ILE 585 HA 0.10 0.21 0.91 -0.75 4.18 4.65 3h71A1 ILE 585 HB -0.13 -0.14 0.21 -0.04 1.89 1.78 3h71A1 ILE 585 HG12 0.10 0.03 -0.05 -0.04 1.49 1.52 3h71A1 ILE 585 HG13 -0.04 0.09 0.11 -0.04 1.21 1.33 3h71A1 ILE 585 HG23 0.25 0.03 -0.20 -0.04 0.93 0.97 3h71A1 ILE 585 HD13 -0.14 -0.05 -0.12 -0.04 0.88 0.53 3h71A1 LEU 586 H 0.17 0.73 0.38 -0.55 8.37 9.10 3h71A1 LEU 586 HA 0.26 0.27 1.09 -0.75 4.35 5.21 3h71A1 LEU 586 HB2 0.16 -0.07 0.08 -0.04 1.64 1.77 3h71A1 LEU 586 HB3 0.20 0.02 -0.08 -0.04 1.64 1.74 3h71A1 LEU 586 HG 0.09 -0.03 -0.25 -0.04 1.64 1.41 3h71A1 LEU 586 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 3h71A1 LEU 586 HD23 0.10 0.08 -0.14 -0.04 0.89 0.89 3h71A1 ILE 587 H 0.25 0.63 0.31 -0.55 8.25 8.89 3h71A1 ILE 587 HA 0.16 0.20 1.01 -0.75 4.18 4.79 3h71A1 ILE 587 HB 0.06 -0.09 0.07 -0.04 1.89 1.89 3h71A1 ILE 587 HG12 0.34 -0.10 -0.42 -0.04 1.49 1.27 3h71A1 ILE 587 HG13 -0.22 0.00 -0.20 -0.04 1.21 0.75 3h71A1 ILE 587 HG23 -0.00 0.06 -0.15 -0.04 0.93 0.80 3h71A1 ILE 587 HD13 0.15 0.05 -0.19 -0.04 0.88 0.86 3h71A1 PRO 588 HA 0.15 0.11 0.65 -0.51 4.44 4.84 3h71A1 PRO 588 HB2 0.13 0.13 0.23 -0.04 2.28 2.72 3h71A1 PRO 588 HB3 0.12 -0.02 0.03 -0.04 2.02 2.11 3h71A1 PRO 588 HG2 0.14 0.13 0.13 -0.04 2.03 2.39 3h71A1 PRO 588 HG3 0.16 -0.11 -0.01 -0.04 2.03 2.03 3h71A1 PRO 588 HD2 0.13 0.19 0.21 -0.04 3.68 4.17 3h71A1 PRO 588 HD3 0.16 0.10 0.18 -0.04 3.65 4.05 3h71A1 VAL 589 H 0.13 0.71 0.45 -0.55 8.24 8.98 3h71A1 VAL 589 HA 0.13 0.06 0.74 -0.75 4.13 4.30 3h71A1 VAL 589 HB -0.06 0.07 -0.04 -0.04 2.12 2.05 3h71A1 VAL 589 HG13 -0.01 0.00 -0.41 -0.04 0.97 0.51 3h71A1 VAL 589 HG23 0.06 -0.03 -0.43 -0.04 0.95 0.51 3h71A1 TYR 590 H -0.02 0.69 0.28 -0.55 8.29 8.68 3h71A1 TYR 590 HA 0.06 0.23 0.56 -0.75 4.56 4.66 3h71A1 TYR 590 HB2 0.11 -0.01 -0.13 -0.04 3.06 2.99 3h71A1 TYR 590 HB3 0.08 0.19 -0.30 -0.04 2.98 2.91 3h71A1 TYR 590 HD2 0.16 0.01 -0.38 -0.04 7.15 6.90 3h71A1 TYR 590 HE2 0.12 0.08 -0.14 -0.04 6.85 6.87 3h71A1 THR 591 H 0.25 0.40 0.32 -0.55 8.28 8.70 3h71A1 THR 591 HA -0.05 0.31 0.97 -0.75 4.39 4.87 3h71A1 THR 591 HB 0.00 0.20 0.13 -0.04 4.32 4.61 3h71A1 THR 591 HG23 -0.12 -0.03 -0.17 -0.04 1.22 0.86 3h71A1 THR 592 H 0.21 0.60 0.31 -0.55 8.28 8.86 3h71A1 THR 592 HA 0.28 0.18 0.54 -0.75 4.39 4.64 3h71A1 THR 592 HB 0.35 -0.13 0.00 -0.04 4.32 4.51 3h71A1 THR 592 HG23 0.18 -0.00 -0.29 -0.04 1.22 1.07 3h71A1 ASN 593 H 0.27 -0.00 0.16 -0.55 8.53 8.42 3h71A1 ASN 593 HA 0.47 0.47 0.86 -0.75 4.76 5.81 3h71A1 ASN 593 HB2 0.21 0.07 0.27 -0.04 2.88 3.38 3h71A1 ASN 593 HB3 0.28 0.17 0.08 -0.04 2.79 3.28 3h71A1 ASN 593 HD21 0.05 -0.02 -0.19 -0.04 7.03 6.83 3h71A1 ASN 593 HD22 0.01 0.36 -0.27 -0.04 7.74 7.79 3h71A1 ASN 594 H 0.20 0.28 0.26 -0.55 8.53 8.73 3h71A1 ASN 594 HA 0.05 0.18 0.62 -0.75 4.76 4.85 3h71A1 ASN 594 HB2 0.09 -0.04 0.16 -0.04 2.88 3.05 3h71A1 ASN 594 HB3 0.04 0.01 0.16 -0.04 2.79 2.96 3h71A1 ASN 594 HD21 0.09 0.07 -0.02 -0.04 7.03 7.13 3h71A1 ASN 594 HD22 0.14 -0.09 0.13 -0.04 7.74 7.87 3h71A1 VAL 595 H 0.09 0.04 -0.20 -0.55 8.24 7.63 3h71A1 VAL 595 HA 0.04 0.13 0.56 -0.75 4.13 4.11 3h71A1 VAL 595 HB 0.04 -0.07 0.01 -0.04 2.12 2.07 3h71A1 VAL 595 HG13 0.02 0.04 -0.13 -0.04 0.97 0.85 3h71A1 VAL 595 HG23 0.01 0.00 0.09 -0.04 0.95 1.02 3h71A1 SER 596 H 0.10 -0.01 -0.10 -0.55 8.46 7.90 3h71A1 SER 596 HA 0.08 0.28 0.84 -0.75 4.49 4.94 3h71A1 SER 596 HB2 0.06 -0.10 -0.03 -0.04 3.95 3.83 3h71A1 SER 596 HB3 0.05 0.12 -0.23 -0.04 3.93 3.82 3h71A1 HIS 597 H 0.19 0.15 -0.05 -0.55 8.41 8.16 3h71A1 HIS 597 HA 0.10 0.15 0.41 -0.75 4.63 4.53 3h71A1 HIS 597 HB2 0.06 0.14 -0.08 -0.04 3.26 3.34 3h71A1 HIS 597 HB3 0.05 -0.02 -0.10 -0.04 3.20 3.09 3h71A1 HIS 597 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 3h71A1 HIS 597 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 3h71A1 LEU 598 H -0.41 0.19 0.18 -0.55 8.37 7.80 3h71A1 LEU 598 HA -0.11 0.09 0.51 -0.75 4.35 4.08 3h71A1 LEU 598 HB2 -0.22 0.01 0.08 -0.04 1.64 1.48 3h71A1 LEU 598 HB3 -0.11 0.01 0.10 -0.04 1.64 1.60 3h71A1 LEU 598 HG -1.24 -0.05 0.02 -0.04 1.64 0.33 3h71A1 LEU 598 HD13 -0.42 0.04 -0.01 -0.04 0.93 0.49 3h71A1 LEU 598 HD23 -0.31 0.00 -0.04 -0.04 0.89 0.50 3h71A1 ASN 599 H 0.04 0.49 -0.12 -0.55 8.53 8.39 3h71A1 ASN 599 HA 0.02 0.13 0.64 -0.75 4.76 4.80 3h71A1 ASN 599 HB2 0.05 0.12 0.10 -0.04 2.88 3.11 3h71A1 ASN 599 HB3 0.03 -0.06 0.02 -0.04 2.79 2.74 3h71A1 ASN 599 HD21 0.06 -0.03 -0.02 -0.04 7.03 7.00 3h71A1 ASN 599 HD22 0.06 0.08 0.01 -0.04 7.74 7.85 3h71A1 GLY 600 H 0.06 0.19 -0.26 -0.55 8.43 7.87 3h71A1 GLY 600 HA2 0.03 0.22 0.44 -0.51 4.01 4.19 3h71A1 GLY 600 HA3 0.03 -0.09 0.11 -0.51 4.01 3.55 3h71A1 SER 601 H 0.08 0.29 -0.02 -0.55 8.46 8.26 3h71A1 SER 601 HA 0.08 0.27 0.94 -0.75 4.49 5.02 3h71A1 SER 601 HB2 0.14 0.16 0.14 -0.04 3.95 4.34 3h71A1 SER 601 HB3 0.10 -0.13 -0.21 -0.04 3.93 3.65 3h71A1 GLN 602 H 0.11 -0.01 0.01 -0.55 8.47 8.03 3h71A1 GLN 602 HA 0.27 0.35 0.55 -0.75 4.36 4.78 3h71A1 GLN 602 HB2 0.12 -0.07 0.01 -0.04 2.15 2.17 3h71A1 GLN 602 HB3 0.21 0.04 -0.10 -0.04 2.02 2.13 3h71A1 GLN 602 HG2 0.21 0.03 -0.05 -0.04 2.40 2.55 3h71A1 GLN 602 HG3 0.10 -0.08 0.05 -0.04 2.39 2.42 3h71A1 GLN 602 HE21 0.17 -0.04 -0.01 -0.04 6.97 7.05 3h71A1 GLN 602 HE22 0.08 0.16 0.03 -0.04 7.69 7.92 3h71A1 SER 603 H 0.27 0.35 0.43 -0.55 8.46 8.96 3h71A1 SER 603 HA 0.07 0.09 1.10 -0.75 4.49 5.00 3h71A1 SER 603 HB2 0.18 -0.05 0.14 -0.04 3.95 4.18 3h71A1 SER 603 HB3 0.07 -0.18 0.05 -0.04 3.93 3.83 3h71A1 SER 604 H -0.01 0.06 0.19 -0.55 8.46 8.16 3h71A1 SER 604 HA 0.11 0.30 0.69 -0.75 4.49 4.84 3h71A1 SER 604 HB2 -0.18 -0.20 -0.03 -0.04 3.95 3.50 3h71A1 SER 604 HB3 -0.08 0.02 0.01 -0.04 3.93 3.84 3h71A1 ARG 605 H 0.07 0.73 0.41 -0.55 8.46 9.12 3h71A1 ARG 605 HA 0.09 0.00 0.31 -0.75 4.34 3.99 3h71A1 ARG 605 HB2 0.27 0.12 -0.14 -0.04 1.90 2.11 3h71A1 ARG 605 HB3 0.14 -0.03 -0.21 -0.04 1.80 1.66 3h71A1 ARG 605 HG2 0.12 -0.01 -0.37 -0.04 1.67 1.37 3h71A1 ARG 605 HG3 0.15 0.06 -0.43 -0.04 1.67 1.41 3h71A1 ARG 605 HD2 0.10 -0.00 -0.15 -0.04 3.22 3.12 3h71A1 ARG 605 HD3 0.19 0.26 -0.23 -0.04 3.22 3.40 3h71A1 ILE 606 H 0.35 0.23 0.15 -0.55 8.25 8.43 3h71A1 ILE 606 HA 0.19 0.29 0.98 -0.75 4.18 4.89 3h71A1 ILE 606 HB 0.26 0.04 0.04 -0.04 1.89 2.19 3h71A1 ILE 606 HG12 0.31 -0.10 -0.08 -0.04 1.49 1.59 3h71A1 ILE 606 HG13 0.46 -0.00 0.05 -0.04 1.21 1.67 3h71A1 ILE 606 HG23 0.29 -0.03 -0.30 -0.04 0.93 0.84 3h71A1 ILE 606 HD13 0.25 -0.02 -0.38 -0.04 0.88 0.70 3h71A1 ILE 607 H 0.19 0.57 0.36 -0.55 8.25 8.82 3h71A1 ILE 607 HA 0.20 0.16 1.01 -0.75 4.18 4.79 3h71A1 ILE 607 HB 0.12 0.00 0.02 -0.04 1.89 2.00 3h71A1 ILE 607 HG12 0.02 0.10 -0.03 -0.04 1.49 1.55 3h71A1 ILE 607 HG13 0.14 -0.08 -0.18 -0.04 1.21 1.05 3h71A1 ILE 607 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 3h71A1 ILE 607 HD13 -0.30 0.00 -0.17 -0.04 0.88 0.37 3h71A1 TYR 608 H -0.05 0.61 0.38 -0.55 8.29 8.68 3h71A1 TYR 608 HA 0.27 0.35 0.94 -0.75 4.56 5.37 3h71A1 TYR 608 HB2 0.01 -0.04 0.04 -0.04 3.06 3.04 3h71A1 TYR 608 HB3 0.09 0.02 -0.23 -0.04 2.98 2.82 3h71A1 TYR 608 HD2 0.03 -0.04 -0.34 -0.04 7.15 6.76 3h71A1 TYR 608 HE2 0.00 0.01 -0.31 -0.04 6.85 6.52 3h71A1 SER 609 H -0.06 0.44 0.33 -0.55 8.46 8.62 3h71A1 SER 609 HA -0.51 0.22 0.93 -0.75 4.49 4.38 3h71A1 SER 609 HB2 -2.64 0.22 -0.09 -0.04 3.95 1.39 3h71A1 SER 609 HB3 -1.26 0.00 0.12 -0.04 3.93 2.75 3h71A1 ASP 610 H -0.13 0.23 0.14 -0.55 8.40 8.09 3h71A1 ASP 610 HA -0.11 0.24 0.85 -0.75 4.63 4.86 3h71A1 ASP 610 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 3h71A1 ASP 610 HB3 -0.04 0.04 0.10 -0.04 2.70 2.76 3h71A1 ASP 611 H -0.30 0.06 -0.05 -0.55 8.40 7.57 3h71A1 ASP 611 HA -0.28 0.33 0.99 -0.75 4.63 4.91 3h71A1 ASP 611 HB2 -0.07 0.06 0.18 -0.04 2.71 2.83 3h71A1 ASP 611 HB3 -0.10 0.06 -0.01 -0.04 2.70 2.60 3h71A1 HIS 612 H -0.46 0.26 -0.33 -0.55 8.41 7.34 3h71A1 HIS 612 HA -0.05 0.09 0.27 -0.75 4.63 4.19 3h71A1 HIS 612 HB2 -0.02 0.20 -0.02 -0.04 3.26 3.38 3h71A1 HIS 612 HB3 0.05 -0.05 0.18 -0.04 3.20 3.34 3h71A1 HIS 612 HD2 -0.03 0.04 -0.17 -0.04 6.97 6.76 3h71A1 HIS 612 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 3h71A1 GLY 613 H -0.49 -0.05 -0.28 -0.55 8.43 7.07 3h71A1 GLY 613 HA2 -1.01 0.06 0.14 -0.51 4.01 2.69 3h71A1 GLY 613 HA3 -0.35 0.18 0.40 -0.51 4.01 3.73 3h71A1 LYS 614 H -0.20 0.14 -0.36 -0.55 8.42 7.45 3h71A1 LYS 614 HA 0.01 0.14 0.49 -0.75 4.32 4.21 3h71A1 LYS 614 HB2 -0.10 -0.08 0.10 -0.04 1.87 1.75 3h71A1 LYS 614 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 3h71A1 LYS 614 HG2 0.00 0.11 -0.06 -0.04 1.46 1.46 3h71A1 LYS 614 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 3h71A1 LYS 614 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 3h71A1 LYS 614 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 3h71A1 LYS 614 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 3h71A1 LYS 614 HE3 -0.03 0.07 -0.10 -0.04 2.99 2.90 3h71A1 THR 615 H -0.38 -0.04 0.00 -0.55 8.28 7.31 3h71A1 THR 615 HA -0.13 0.29 0.87 -0.75 4.39 4.67 3h71A1 THR 615 HB -0.26 0.11 0.03 -0.04 4.32 4.16 3h71A1 THR 615 HG23 -0.08 -0.00 -0.17 -0.04 1.22 0.92 3h71A1 TRP 616 H -0.12 0.26 0.13 -0.55 7.97 7.68 3h71A1 TRP 616 HA -0.41 0.28 1.05 -0.75 4.62 4.79 3h71A1 TRP 616 HB2 -0.22 0.08 -0.03 -0.04 3.23 3.02 3h71A1 TRP 616 HB3 -0.23 0.02 -0.04 -0.04 3.23 2.95 3h71A1 TRP 616 HD1 -0.14 0.02 -0.29 -0.04 7.22 6.76 3h71A1 TRP 616 HE1 -0.12 0.25 -0.23 -0.04 10.20 10.05 3h71A1 TRP 616 HE3 -0.13 0.02 -0.34 -0.04 7.59 7.09 3h71A1 TRP 616 HZ2 -0.70 0.03 -0.15 -0.04 7.44 6.59 3h71A1 TRP 616 HZ3 -0.06 0.06 -0.30 -0.04 7.13 6.80 3h71A1 TRP 616 HH2 -0.31 -0.01 -0.20 -0.04 7.19 6.63 3h71A1 HIS 617 H -0.28 0.50 0.38 -0.55 8.41 8.47 3h71A1 HIS 617 HA -0.14 0.19 0.83 -0.75 4.63 4.76 3h71A1 HIS 617 HB2 -1.36 -0.05 -0.05 -0.04 3.26 1.77 3h71A1 HIS 617 HB3 -0.26 0.04 0.02 -0.04 3.20 2.96 3h71A1 HIS 617 HD2 -0.35 -0.08 -0.16 -0.04 6.97 6.33 3h71A1 HIS 617 HE1 -0.08 -0.03 -0.08 -0.04 7.75 7.52 3h71A1 ALA 618 H 0.05 0.14 0.20 -0.55 8.40 8.25 3h71A1 ALA 618 HA 0.11 0.13 1.02 -0.75 4.34 4.84 3h71A1 ALA 618 HB3 0.06 0.04 0.15 -0.04 1.41 1.61 3h71A1 GLY 619 H 0.26 0.66 0.37 -0.55 8.43 9.17 3h71A1 GLY 619 HA2 0.24 -0.01 0.71 -0.51 4.01 4.44 3h71A1 GLY 619 HA3 0.25 0.13 0.43 -0.51 4.01 4.31 3h71A1 GLU 620 H 0.16 0.71 0.38 -0.55 8.60 9.30 3h71A1 GLU 620 HA 0.20 0.06 0.72 -0.75 4.29 4.52 3h71A1 GLU 620 HB2 0.15 0.14 0.25 -0.04 2.09 2.58 3h71A1 GLU 620 HB3 0.15 -0.06 0.14 -0.04 1.99 2.18 3h71A1 GLU 620 HG2 0.14 -0.04 0.01 -0.04 2.34 2.41 3h71A1 GLU 620 HG3 0.11 -0.00 -0.02 -0.04 2.34 2.38 3h71A1 ALA 621 H 0.15 -0.01 0.16 -0.55 8.40 8.16 3h71A1 ALA 621 HA 0.14 0.32 0.64 -0.75 4.34 4.68 3h71A1 ALA 621 HB3 0.07 -0.03 0.06 -0.04 1.41 1.47 3h71A1 VAL 622 H -0.19 0.60 0.23 -0.55 8.24 8.33 3h71A1 VAL 622 HA -0.12 0.04 0.35 -0.75 4.13 3.65 3h71A1 VAL 622 HB -0.27 0.02 0.07 -0.04 2.12 1.90 3h71A1 VAL 622 HG13 -0.18 0.00 -0.14 -0.04 0.97 0.62 3h71A1 VAL 622 HG23 -1.29 0.02 -0.09 -0.04 0.95 -0.45 3h71A1 ASN 623 H -0.05 0.09 -0.22 -0.55 8.53 7.80 3h71A1 ASN 623 HA -0.02 0.16 0.37 -0.75 4.76 4.52 3h71A1 ASN 623 HB2 -0.02 -0.05 -0.04 -0.04 2.88 2.72 3h71A1 ASN 623 HB3 -0.03 -0.07 -0.11 -0.04 2.79 2.54 3h71A1 ASN 623 HD21 -0.00 0.31 0.06 -0.04 7.03 7.36 3h71A1 ASN 623 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 3h71A1 ASP 624 H -0.02 0.42 -0.57 -0.55 8.40 7.69 3h71A1 ASP 624 HA -0.26 -0.16 0.66 -0.75 4.63 4.11 3h71A1 ASP 624 HB2 0.01 0.25 0.18 -0.04 2.71 3.11 3h71A1 ASP 624 HB3 -0.07 -0.00 0.06 -0.04 2.70 2.64 3h71A1 ASN 625 H -0.00 0.36 0.51 -0.55 8.53 8.85 3h71A1 ASN 625 HA 0.04 -0.01 0.40 -0.75 4.76 4.43 3h71A1 ASN 625 HB2 0.06 -0.11 -0.12 -0.04 2.88 2.68 3h71A1 ASN 625 HB3 0.04 0.20 0.20 -0.04 2.79 3.19 3h71A1 ASN 625 HD21 0.03 -0.06 0.04 -0.04 7.03 6.99 3h71A1 ASN 625 HD22 0.04 0.03 0.05 -0.04 7.74 7.81 3h71A1 ARG 626 H 0.00 0.39 -0.21 -0.55 8.46 8.10 3h71A1 ARG 626 HA 0.02 0.11 0.56 -0.75 4.34 4.27 3h71A1 ARG 626 HB2 0.00 0.17 -0.05 -0.04 1.90 1.99 3h71A1 ARG 626 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 3h71A1 ARG 626 HG2 -0.00 0.01 -0.35 -0.04 1.67 1.28 3h71A1 ARG 626 HG3 0.01 0.06 0.03 -0.04 1.67 1.72 3h71A1 ARG 626 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.06 3h71A1 ARG 626 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.02 3h71A1 GLN 627 H 0.01 0.19 0.14 -0.55 8.47 8.27 3h71A1 GLN 627 HA 0.01 0.14 0.43 -0.75 4.36 4.19 3h71A1 GLN 627 HB2 0.01 0.02 0.14 -0.04 2.15 2.27 3h71A1 GLN 627 HB3 0.00 -0.11 -0.13 -0.04 2.02 1.74 3h71A1 GLN 627 HG2 0.01 0.08 -0.14 -0.04 2.40 2.31 3h71A1 GLN 627 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.27 3h71A1 GLN 627 HE21 0.00 0.20 -1.00 -0.04 6.97 6.13 3h71A1 GLN 627 HE22 0.00 -0.06 -0.40 -0.04 7.69 7.19 3h71A1 VAL 628 H 0.00 1.10 0.24 -0.55 8.24 9.03 3h71A1 VAL 628 HA -0.01 0.12 0.93 -0.75 4.13 4.43 3h71A1 VAL 628 HB -0.00 0.08 0.07 -0.04 2.12 2.23 3h71A1 VAL 628 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3h71A1 VAL 628 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.65 3h71A1 ASP 629 H -0.01 0.20 0.08 -0.55 8.40 8.12 3h71A1 ASP 629 HA -0.01 0.02 0.32 -0.75 4.63 4.21 3h71A1 ASP 629 HB2 -0.00 0.22 -0.03 -0.04 2.71 2.86 3h71A1 ASP 629 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.86 3h71A1 GLY 630 H -0.00 0.07 -0.32 -0.55 8.43 7.63 3h71A1 GLY 630 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.71 3h71A1 GLY 630 HA3 -0.00 0.16 0.62 -0.51 4.01 4.28 3h71A1 GLN 631 H -0.00 0.47 -0.44 -0.55 8.47 7.95 3h71A1 GLN 631 HA 0.00 0.14 0.95 -0.75 4.36 4.70 3h71A1 GLN 631 HB2 -0.00 -0.02 -0.16 -0.04 2.15 1.93 3h71A1 GLN 631 HB3 -0.00 0.10 -0.03 -0.04 2.02 2.06 3h71A1 GLN 631 HG2 0.00 0.16 0.06 -0.04 2.40 2.58 3h71A1 GLN 631 HG3 0.00 -0.07 0.13 -0.04 2.39 2.41 3h71A1 GLN 631 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.89 3h71A1 GLN 631 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 3h71A1 LYS 632 H 0.00 0.07 0.13 -0.55 8.42 8.07 3h71A1 LYS 632 HA 0.01 0.35 0.57 -0.75 4.32 4.50 3h71A1 LYS 632 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 3h71A1 LYS 632 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 3h71A1 LYS 632 HG2 0.01 -0.09 -0.05 -0.04 1.46 1.29 3h71A1 LYS 632 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 3h71A1 LYS 632 HD2 0.02 0.06 -0.22 -0.04 1.69 1.51 3h71A1 LYS 632 HD3 0.01 -0.02 -0.43 -0.04 1.68 1.20 3h71A1 LYS 632 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 3h71A1 LYS 632 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.87 3h71A1 ILE 633 H 0.01 0.41 0.30 -0.55 8.25 8.43 3h71A1 ILE 633 HA 0.01 0.14 0.73 -0.75 4.18 4.30 3h71A1 ILE 633 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 3h71A1 ILE 633 HG12 -0.00 0.13 -0.00 -0.04 1.49 1.58 3h71A1 ILE 633 HG13 -0.01 0.10 -0.18 -0.04 1.21 1.08 3h71A1 ILE 633 HG23 0.00 0.02 -0.25 -0.04 0.93 0.66 3h71A1 ILE 633 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 3h71A1 HIS 634 H 0.03 0.32 0.20 -0.55 8.41 8.42 3h71A1 HIS 634 HA -0.05 0.08 0.81 -0.75 4.63 4.71 3h71A1 HIS 634 HB2 -0.08 0.08 -0.07 -0.04 3.26 3.15 3h71A1 HIS 634 HB3 -0.16 -0.06 0.06 -0.04 3.20 3.00 3h71A1 HIS 634 HD2 -0.04 0.05 0.06 -0.04 6.97 6.99 3h71A1 HIS 634 HE1 -0.32 0.10 0.01 -0.04 7.75 7.50 3h71A1 SER 635 H -0.53 0.13 -0.02 -0.55 8.46 7.50 3h71A1 SER 635 HA -0.04 0.20 0.32 -0.75 4.49 4.21 3h71A1 SER 635 HB2 0.18 0.18 0.01 -0.04 3.95 4.28 3h71A1 SER 635 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.81 3h71A1 SER 636 H 0.09 -0.05 -0.36 -0.55 8.46 7.60 3h71A1 SER 636 HA -1.04 0.24 0.54 -0.75 4.49 3.48 3h71A1 SER 636 HB2 -1.50 0.03 0.10 -0.04 3.95 2.53 3h71A1 SER 636 HB3 -2.55 -0.01 0.02 -0.04 3.93 1.35 3h71A1 THR 637 H -0.09 0.29 -0.33 -0.55 8.28 7.60 3h71A1 THR 637 HA -0.06 0.22 0.89 -0.75 4.39 4.68 3h71A1 THR 637 HB -0.05 0.04 0.08 -0.04 4.32 4.35 3h71A1 THR 637 HG23 -0.16 -0.02 -0.19 -0.04 1.22 0.81 3h71A1 ASN 639 HA 0.03 -0.11 0.06 -0.75 4.76 3.98 3h71A1 ASN 639 HB2 0.02 0.01 -0.03 -0.04 2.88 2.84 3h71A1 ASN 639 HB3 0.01 -0.02 0.24 -0.04 2.79 2.98 3h71A1 ASN 639 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 3h71A1 ASN 639 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 3h71A1 ASN 640 H 0.02 0.68 0.14 -0.55 8.53 8.82 3h71A1 ASN 640 HA 0.00 0.04 0.74 -0.75 4.76 4.79 3h71A1 ASN 640 HB2 0.00 0.13 -0.20 -0.04 2.88 2.77 3h71A1 ASN 640 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 3h71A1 ASN 640 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 3h71A1 ASN 640 HD22 -0.00 0.10 -0.05 -0.04 7.74 7.74 3h71A1 ARG 641 H -0.01 0.17 0.10 -0.55 8.46 8.17 3h71A1 ARG 641 HA -0.01 0.16 0.46 -0.75 4.34 4.19 3h71A1 ARG 641 HB2 -0.02 0.12 0.19 -0.04 1.90 2.15 3h71A1 ARG 641 HB3 -0.03 -0.12 0.18 -0.04 1.80 1.80 3h71A1 ARG 641 HG2 -0.07 -0.00 -0.27 -0.04 1.67 1.29 3h71A1 ARG 641 HG3 -0.06 0.08 0.05 -0.04 1.67 1.69 3h71A1 ARG 641 HD2 -0.04 0.03 0.05 -0.04 3.22 3.21 3h71A1 ARG 641 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 3h71A1 ARG 642 H -0.02 0.04 -0.09 -0.55 8.46 7.83 3h71A1 ARG 642 HA -0.05 0.11 0.38 -0.75 4.34 4.03 3h71A1 ARG 642 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.87 3h71A1 ARG 642 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.68 3h71A1 ARG 642 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 3h71A1 ARG 642 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 3h71A1 ARG 642 HD2 -0.05 0.05 0.00 -0.04 3.22 3.18 3h71A1 ARG 642 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 3h71A1 ALA 643 H -0.01 0.13 -0.44 -0.55 8.40 7.53 3h71A1 ALA 643 HA -0.02 0.09 0.56 -0.75 4.34 4.23 3h71A1 ALA 643 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 3h71A1 GLN 644 H -0.01 0.25 -0.39 -0.55 8.47 7.77 3h71A1 GLN 644 HA 0.02 0.14 0.40 -0.75 4.36 4.17 3h71A1 GLN 644 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 3h71A1 GLN 644 HB3 0.06 0.02 -0.02 -0.04 2.02 2.03 3h71A1 GLN 644 HG2 0.05 -0.07 -0.35 -0.04 2.40 1.99 3h71A1 GLN 644 HG3 0.01 0.17 -0.04 -0.04 2.39 2.49 3h71A1 GLN 644 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.90 3h71A1 GLN 644 HE22 -0.03 0.26 0.14 -0.04 7.69 8.03 3h71A1 ASN 645 H 0.03 0.67 0.24 -0.55 8.53 8.93 3h71A1 ASN 645 HA -0.00 0.24 0.59 -0.75 4.76 4.83 3h71A1 ASN 645 HB2 -0.07 0.03 -0.04 -0.04 2.88 2.76 3h71A1 ASN 645 HB3 -0.05 0.03 0.03 -0.04 2.79 2.76 3h71A1 ASN 645 HD21 -0.05 -0.08 -0.09 -0.04 7.03 6.76 3h71A1 ASN 645 HD22 -0.05 0.07 -0.22 -0.04 7.74 7.50 3h71A1 THR 646 H -0.06 0.71 0.09 -0.55 8.28 8.46 3h71A1 THR 646 HA -0.25 0.12 0.79 -0.75 4.39 4.30 3h71A1 THR 646 HB -0.72 -0.02 -0.01 -0.04 4.32 3.53 3h71A1 THR 646 HG23 0.08 0.01 -0.27 -0.04 1.22 0.99 3h71A1 GLU 647 H -0.51 0.00 0.07 -0.55 8.60 7.62 3h71A1 GLU 647 HA -0.16 0.05 0.41 -0.75 4.29 3.83 3h71A1 GLU 647 HB2 -0.22 -0.05 0.07 -0.04 2.09 1.84 3h71A1 GLU 647 HB3 -0.08 0.07 0.11 -0.04 1.99 2.06 3h71A1 GLU 647 HG2 0.07 0.14 0.09 -0.04 2.34 2.60 3h71A1 GLU 647 HG3 -0.46 -0.09 0.07 -0.04 2.34 1.82 3h71A1 SER 648 H 0.03 0.14 0.25 -0.55 8.46 8.33 3h71A1 SER 648 HA 0.02 0.31 1.03 -0.75 4.49 5.09 3h71A1 SER 648 HB2 0.03 -0.05 0.01 -0.04 3.95 3.90 3h71A1 SER 648 HB3 -0.03 0.08 -0.43 -0.04 3.93 3.51 3h71A1 THR 649 H 0.16 0.57 0.32 -0.55 8.28 8.78 3h71A1 THR 649 HA 0.14 0.20 0.96 -0.75 4.39 4.93 3h71A1 THR 649 HB 0.09 0.13 0.10 -0.04 4.32 4.60 3h71A1 THR 649 HG23 0.16 0.01 0.00 -0.04 1.22 1.35 3h71A1 VAL 650 H 0.19 0.28 0.26 -0.55 8.24 8.42 3h71A1 VAL 650 HA 0.29 0.31 1.20 -0.75 4.13 5.18 3h71A1 VAL 650 HB 0.22 0.00 -0.11 -0.04 2.12 2.19 3h71A1 VAL 650 HG13 0.19 0.01 0.03 -0.04 0.97 1.15 3h71A1 VAL 650 HG23 0.25 -0.01 -0.17 -0.04 0.95 0.97 3h71A1 VAL 651 H 0.29 0.62 0.36 -0.55 8.24 8.96 3h71A1 VAL 651 HA 0.21 0.17 0.91 -0.75 4.13 4.66 3h71A1 VAL 651 HB 0.43 -0.05 -0.05 -0.04 2.12 2.41 3h71A1 VAL 651 HG13 0.27 -0.02 -0.19 -0.04 0.97 0.99 3h71A1 VAL 651 HG23 0.24 0.03 -0.42 -0.04 0.95 0.75 3h71A1 GLN 652 H 0.12 0.19 0.20 -0.55 8.47 8.43 3h71A1 GLN 652 HA 0.10 0.27 1.18 -0.75 4.36 5.15 3h71A1 GLN 652 HB2 0.06 -0.01 -0.00 -0.04 2.15 2.15 3h71A1 GLN 652 HB3 0.01 -0.08 0.12 -0.04 2.02 2.03 3h71A1 GLN 652 HG2 0.00 0.25 -0.16 -0.04 2.40 2.45 3h71A1 GLN 652 HG3 0.03 0.15 -0.20 -0.04 2.39 2.33 3h71A1 GLN 652 HE21 0.01 0.23 0.05 -0.04 6.97 7.21 3h71A1 GLN 652 HE22 0.01 0.31 -0.01 -0.04 7.69 7.96 3h71A1 LEU 653 H 0.07 0.72 0.19 -0.55 8.37 8.81 3h71A1 LEU 653 HA 0.19 0.19 0.66 -0.75 4.35 4.64 3h71A1 LEU 653 HB2 0.06 -0.14 0.01 -0.04 1.64 1.53 3h71A1 LEU 653 HB3 0.09 -0.06 0.10 -0.04 1.64 1.73 3h71A1 LEU 653 HG 0.12 0.09 -0.14 -0.04 1.64 1.66 3h71A1 LEU 653 HD13 0.07 0.01 -0.06 -0.04 0.93 0.91 3h71A1 LEU 653 HD23 0.18 0.02 -0.23 -0.04 0.89 0.82 3h71A1 ASN 654 H 0.12 0.21 0.14 -0.55 8.53 8.45 3h71A1 ASN 654 HA -0.01 0.13 0.44 -0.75 4.76 4.58 3h71A1 ASN 654 HB2 0.07 0.01 0.09 -0.04 2.88 3.00 3h71A1 ASN 654 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 3h71A1 ASN 654 HD21 0.20 0.04 -0.03 -0.04 7.03 7.20 3h71A1 ASN 654 HD22 0.09 0.01 0.00 -0.04 7.74 7.81 3h71A1 ASN 655 H 0.03 0.06 -0.25 -0.55 8.53 7.82 3h71A1 ASN 655 HA 0.01 0.16 0.54 -0.75 4.76 4.71 3h71A1 ASN 655 HB2 0.01 0.04 0.15 -0.04 2.88 3.03 3h71A1 ASN 655 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 3h71A1 ASN 655 HD21 0.03 0.03 -0.24 -0.04 7.03 6.80 3h71A1 ASN 655 HD22 0.02 0.11 -0.22 -0.04 7.74 7.61 3h71A1 GLY 656 H 0.01 0.36 -0.77 -0.55 8.43 7.48 3h71A1 GLY 656 HA2 -0.00 0.04 0.17 -0.51 4.01 3.71 3h71A1 GLY 656 HA3 -0.00 0.12 0.56 -0.51 4.01 4.17 3h71A1 ASP 657 H 0.02 -0.02 -0.44 -0.55 8.40 7.41 3h71A1 ASP 657 HA -0.00 0.16 0.50 -0.75 4.63 4.53 3h71A1 ASP 657 HB2 0.04 -0.09 -0.05 -0.04 2.71 2.58 3h71A1 ASP 657 HB3 0.04 0.07 -0.04 -0.04 2.70 2.72 3h71A1 VAL 658 H -0.01 0.55 0.39 -0.55 8.24 8.62 3h71A1 VAL 658 HA 0.10 0.25 1.05 -0.75 4.13 4.77 3h71A1 VAL 658 HB -0.10 -0.16 0.12 -0.04 2.12 1.94 3h71A1 VAL 658 HG13 0.23 0.03 -0.27 -0.04 0.97 0.91 3h71A1 VAL 658 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.73 3h71A1 LYS 659 H 0.19 0.89 0.39 -0.55 8.42 9.33 3h71A1 LYS 659 HA 0.12 0.27 1.05 -0.75 4.32 5.01 3h71A1 LYS 659 HB2 0.20 -0.02 0.07 -0.04 1.87 2.08 3h71A1 LYS 659 HB3 -0.35 0.04 -0.08 -0.04 1.79 1.35 3h71A1 LYS 659 HG2 0.11 -0.11 -0.28 -0.04 1.46 1.14 3h71A1 LYS 659 HG3 0.13 -0.00 -0.15 -0.04 1.46 1.39 3h71A1 LYS 659 HD2 -0.03 0.02 -0.13 -0.04 1.69 1.51 3h71A1 LYS 659 HD3 0.06 0.03 -0.10 -0.04 1.68 1.63 3h71A1 LYS 659 HE2 0.07 -0.14 -0.13 -0.04 2.99 2.75 3h71A1 LYS 659 HE3 0.07 0.14 -0.07 -0.04 2.99 3.09 3h71A1 LEU 660 H -0.04 0.66 0.28 -0.55 8.37 8.72 3h71A1 LEU 660 HA 0.10 0.30 1.02 -0.75 4.35 5.02 3h71A1 LEU 660 HB2 -0.21 -0.06 -0.16 -0.04 1.64 1.17 3h71A1 LEU 660 HB3 -0.48 -0.11 0.11 -0.04 1.64 1.12 3h71A1 LEU 660 HG -0.12 0.09 -0.17 -0.04 1.64 1.39 3h71A1 LEU 660 HD13 0.14 0.03 -0.20 -0.04 0.93 0.85 3h71A1 LEU 660 HD23 -0.56 -0.01 -0.19 -0.04 0.89 0.09 3h71A1 PHE 661 H 0.36 0.73 0.24 -0.55 8.34 9.12 3h71A1 PHE 661 HA 0.07 0.27 0.69 -0.75 4.62 4.89 3h71A1 PHE 661 HB2 0.08 0.01 0.13 -0.04 3.15 3.33 3h71A1 PHE 661 HB3 0.08 0.04 0.03 -0.04 3.06 3.17 3h71A1 PHE 661 HD2 0.16 0.14 -0.13 -0.04 7.28 7.41 3h71A1 PHE 661 HE2 0.22 -0.04 -0.20 -0.04 7.38 7.32 3h71A1 PHE 661 HZ 0.11 -0.05 -0.20 -0.04 7.32 7.13 3h71A1 ARG 663 HA 0.00 -0.10 0.26 -0.75 4.34 3.75 3h71A1 ARG 663 HB2 -0.14 0.08 -0.04 -0.04 1.90 1.76 3h71A1 ARG 663 HB3 -0.15 -0.02 0.11 -0.04 1.80 1.71 3h71A1 ARG 663 HG2 -0.05 -0.02 -0.39 -0.04 1.67 1.17 3h71A1 ARG 663 HG3 -0.09 -0.12 -0.15 -0.04 1.67 1.27 3h71A1 ARG 663 HD2 -0.34 -0.13 -0.55 -0.04 3.22 2.16 3h71A1 ARG 663 HD3 -0.33 -0.09 -0.13 -0.04 3.22 2.62 3h71A1 GLY 664 H 0.11 0.09 0.15 -0.55 8.43 8.23 3h71A1 GLY 664 HA2 0.11 0.23 0.69 -0.51 4.01 4.53 3h71A1 GLY 664 HA3 0.04 0.05 0.35 -0.51 4.01 3.93 3h71A1 LEU 665 H -0.04 0.34 0.12 -0.55 8.37 8.25 3h71A1 LEU 665 HA -0.11 0.21 0.93 -0.75 4.35 4.62 3h71A1 LEU 665 HB2 -0.13 0.08 0.09 -0.04 1.64 1.64 3h71A1 LEU 665 HB3 -0.18 -0.04 0.17 -0.04 1.64 1.55 3h71A1 LEU 665 HG -0.46 -0.05 -0.34 -0.04 1.64 0.74 3h71A1 LEU 665 HD13 -0.25 0.05 -0.06 -0.04 0.93 0.63 3h71A1 LEU 665 HD23 -0.92 0.01 -0.06 -0.04 0.89 -0.12 3h71A1 THR 666 H -0.02 0.15 -0.07 -0.55 8.28 7.79 3h71A1 THR 666 HA -0.03 0.20 0.81 -0.75 4.39 4.61 3h71A1 THR 666 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 3h71A1 THR 666 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 3h71A1 GLY 667 H -0.01 0.13 -0.12 -0.55 8.43 7.89 3h71A1 GLY 667 HA2 -0.01 0.18 0.37 -0.51 4.01 4.04 3h71A1 GLY 667 HA3 -0.02 0.10 0.59 -0.51 4.01 4.17 3h71A1 ASP 668 H -0.02 0.04 -0.44 -0.55 8.40 7.43 3h71A1 ASP 668 HA -0.06 0.20 0.82 -0.75 4.63 4.83 3h71A1 ASP 668 HB2 -0.04 0.07 -0.21 -0.04 2.71 2.49 3h71A1 ASP 668 HB3 -0.05 0.06 -0.17 -0.04 2.70 2.49 3h71A1 LEU 669 H -0.07 0.65 0.18 -0.55 8.37 8.59 3h71A1 LEU 669 HA 0.03 0.04 0.40 -0.75 4.35 4.06 3h71A1 LEU 669 HB2 -0.14 0.13 0.02 -0.04 1.64 1.61 3h71A1 LEU 669 HB3 0.06 -0.12 0.18 -0.04 1.64 1.72 3h71A1 LEU 669 HG 0.36 -0.02 -0.45 -0.04 1.64 1.49 3h71A1 LEU 669 HD13 0.22 0.00 -0.07 -0.04 0.93 1.04 3h71A1 LEU 669 HD23 0.15 -0.02 -0.14 -0.04 0.89 0.84 3h71A1 GLN 670 H 0.07 0.20 0.23 -0.55 8.47 8.42 3h71A1 GLN 670 HA 0.03 0.29 0.94 -0.75 4.36 4.86 3h71A1 GLN 670 HB2 0.01 0.02 0.11 -0.04 2.15 2.24 3h71A1 GLN 670 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 3h71A1 GLN 670 HG2 -0.01 -0.01 -0.16 -0.04 2.40 2.18 3h71A1 GLN 670 HG3 0.01 0.07 -0.03 -0.04 2.39 2.40 3h71A1 GLN 670 HE21 -0.02 0.15 -0.03 -0.04 6.97 7.02 3h71A1 GLN 670 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.52 3h71A1 VAL 671 H 0.02 0.70 0.27 -0.55 8.24 8.69 3h71A1 VAL 671 HA -0.13 0.40 1.13 -0.75 4.13 4.77 3h71A1 VAL 671 HB 0.17 -0.10 0.01 -0.04 2.12 2.15 3h71A1 VAL 671 HG13 -0.43 0.00 -0.24 -0.04 0.97 0.26 3h71A1 VAL 671 HG23 0.25 0.00 -0.38 -0.04 0.95 0.79 3h71A1 ALA 672 H -0.17 0.64 0.35 -0.55 8.40 8.67 3h71A1 ALA 672 HA 0.02 0.17 0.90 -0.75 4.34 4.68 3h71A1 ALA 672 HB3 -0.26 0.01 0.02 -0.04 1.41 1.14 3h71A1 THR 673 H 0.27 0.23 0.21 -0.55 8.28 8.43 3h71A1 THR 673 HA 0.28 0.40 1.15 -0.75 4.39 5.48 3h71A1 THR 673 HB 0.11 -0.07 0.09 -0.04 4.32 4.41 3h71A1 THR 673 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.05 3h71A1 SER 674 H 0.05 0.73 0.38 -0.55 8.46 9.08 3h71A1 SER 674 HA -0.29 0.19 1.10 -0.75 4.49 4.73 3h71A1 SER 674 HB2 -2.16 0.21 -0.06 -0.04 3.95 1.90 3h71A1 SER 674 HB3 -0.69 0.02 0.14 -0.04 3.93 3.36 3h71A1 LYS 675 H -0.16 0.22 0.14 -0.55 8.42 8.07 3h71A1 LYS 675 HA -0.05 0.19 0.76 -0.75 4.32 4.46 3h71A1 LYS 675 HB2 -0.06 0.01 0.04 -0.04 1.87 1.82 3h71A1 LYS 675 HB3 -0.03 0.04 0.12 -0.04 1.79 1.87 3h71A1 LYS 675 HG2 -0.02 -0.04 -0.13 -0.04 1.46 1.23 3h71A1 LYS 675 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.41 3h71A1 LYS 675 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3h71A1 LYS 675 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 3h71A1 LYS 675 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 3h71A1 LYS 675 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 3h71A1 ASP 676 H -0.23 0.02 -0.10 -0.55 8.40 7.54 3h71A1 ASP 676 HA 0.01 0.33 0.99 -0.75 4.63 5.22 3h71A1 ASP 676 HB2 -0.10 0.08 0.17 -0.04 2.71 2.82 3h71A1 ASP 676 HB3 -0.07 0.06 -0.06 -0.04 2.70 2.58 3h71A1 GLY 677 H -0.11 0.25 -0.21 -0.55 8.43 7.81 3h71A1 GLY 677 HA2 -0.12 0.11 0.24 -0.51 4.01 3.73 3h71A1 GLY 677 HA3 -0.46 0.13 0.39 -0.51 4.01 3.57 3h71A1 GLY 678 H -0.44 -0.12 -0.31 -0.55 8.43 7.02 3h71A1 GLY 678 HA2 -0.80 0.03 0.14 -0.51 4.01 2.87 3h71A1 GLY 678 HA3 -0.22 0.24 0.54 -0.51 4.01 4.06 3h71A1 VAL 679 H -0.44 0.08 -0.26 -0.55 8.24 7.07 3h71A1 VAL 679 HA -0.12 0.13 0.60 -0.75 4.13 3.99 3h71A1 VAL 679 HB -0.24 -0.09 0.09 -0.04 2.12 1.84 3h71A1 VAL 679 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 3h71A1 VAL 679 HG23 -0.40 0.04 -0.09 -0.04 0.95 0.46 3h71A1 THR 680 H -0.39 -0.05 0.05 -0.55 8.28 7.33 3h71A1 THR 680 HA -0.12 0.32 0.89 -0.75 4.39 4.72 3h71A1 THR 680 HB -0.04 0.10 0.05 -0.04 4.32 4.39 3h71A1 THR 680 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 3h71A1 TRP 681 H 0.14 0.31 0.09 -0.55 7.97 7.96 3h71A1 TRP 681 HA -0.00 0.13 1.01 -0.75 4.62 5.01 3h71A1 TRP 681 HB2 0.00 0.13 0.03 -0.04 3.23 3.35 3h71A1 TRP 681 HB3 0.00 0.00 -0.02 -0.04 3.23 3.17 3h71A1 TRP 681 HD1 0.02 0.09 -0.54 -0.04 7.22 6.75 3h71A1 TRP 681 HE1 0.04 0.30 -0.15 -0.04 10.20 10.35 3h71A1 TRP 681 HE3 -0.00 -0.07 -0.59 -0.04 7.59 6.89 3h71A1 TRP 681 HZ2 0.05 0.05 -0.17 -0.04 7.44 7.33 3h71A1 TRP 681 HZ3 -0.00 0.09 -0.36 -0.04 7.13 6.82 3h71A1 TRP 681 HH2 0.04 0.01 -0.28 -0.04 7.19 6.92 3h71A1 GLU 682 H 0.17 0.65 0.35 -0.55 8.60 9.22 3h71A1 GLU 682 HA 0.06 -0.02 0.42 -0.75 4.29 4.00 3h71A1 GLU 682 HB2 0.09 0.05 0.14 -0.04 2.09 2.34 3h71A1 GLU 682 HB3 0.05 -0.10 0.13 -0.04 1.99 2.03 3h71A1 GLU 682 HG2 0.04 0.11 0.04 -0.04 2.34 2.49 3h71A1 GLU 682 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 3h71A1 LYS 683 H 0.05 0.02 0.18 -0.55 8.42 8.11 3h71A1 LYS 683 HA 0.05 0.23 0.38 -0.75 4.32 4.23 3h71A1 LYS 683 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 3h71A1 LYS 683 HB3 0.03 0.00 0.16 -0.04 1.79 1.94 3h71A1 LYS 683 HG2 0.02 -0.06 0.10 -0.04 1.46 1.49 3h71A1 LYS 683 HG3 0.02 0.03 -0.06 -0.04 1.46 1.41 3h71A1 LYS 683 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 3h71A1 LYS 683 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 3h71A1 LYS 683 HE2 0.02 0.06 0.04 -0.04 2.99 3.06 3h71A1 LYS 683 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 3h71A1 ASP 684 H 0.03 -0.01 -0.12 -0.55 8.40 7.76 3h71A1 ASP 684 HA 0.01 0.21 0.95 -0.75 4.63 5.04 3h71A1 ASP 684 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 3h71A1 ASP 684 HB3 -0.00 0.07 -0.10 -0.04 2.70 2.63 3h71A1 ILE 685 H -0.01 0.20 0.16 -0.55 8.25 8.05 3h71A1 ILE 685 HA -0.01 0.16 0.68 -0.75 4.18 4.26 3h71A1 ILE 685 HB -0.03 -0.05 0.13 -0.04 1.89 1.91 3h71A1 ILE 685 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.35 3h71A1 ILE 685 HG13 -0.04 -0.02 -0.11 -0.04 1.21 1.00 3h71A1 ILE 685 HG23 -0.04 0.01 -0.26 -0.04 0.93 0.60 3h71A1 ILE 685 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.68 3h71A1 LYS 686 H -0.02 0.54 0.30 -0.55 8.42 8.68 3h71A1 LYS 686 HA -0.12 0.03 0.59 -0.75 4.32 4.07 3h71A1 LYS 686 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.80 3h71A1 LYS 686 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 3h71A1 LYS 686 HG2 -0.35 -0.07 -0.07 -0.04 1.46 0.93 3h71A1 LYS 686 HG3 -1.09 0.06 -0.35 -0.04 1.46 0.04 3h71A1 LYS 686 HD2 -0.24 -0.05 0.12 -0.04 1.69 1.48 3h71A1 LYS 686 HD3 -0.13 -0.06 0.01 -0.04 1.68 1.45 3h71A1 LYS 686 HE2 -0.18 -0.07 0.00 -0.04 2.99 2.71 3h71A1 LYS 686 HE3 -0.55 0.21 0.02 -0.04 2.99 2.63 3h71A1 ARG 687 H -0.21 0.14 0.22 -0.55 8.46 8.06 3h71A1 ARG 687 HA -0.06 0.51 0.99 -0.75 4.34 5.02 3h71A1 ARG 687 HB2 -0.08 -0.08 0.09 -0.04 1.90 1.79 3h71A1 ARG 687 HB3 -0.05 -0.01 -0.12 -0.04 1.80 1.57 3h71A1 ARG 687 HG2 -0.03 0.07 -0.17 -0.04 1.67 1.49 3h71A1 ARG 687 HG3 -0.05 0.04 -0.27 -0.04 1.67 1.35 3h71A1 ARG 687 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.10 3h71A1 ARG 687 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 3h71A1 TYR 688 H 0.09 0.68 0.14 -0.55 8.29 8.65 3h71A1 TYR 688 HA 0.08 0.19 0.97 -0.75 4.56 5.04 3h71A1 TYR 688 HB2 -0.03 0.07 0.15 -0.04 3.06 3.21 3h71A1 TYR 688 HB3 -0.04 -0.10 0.04 -0.04 2.98 2.84 3h71A1 TYR 688 HD2 0.33 0.04 -0.13 -0.04 7.15 7.35 3h71A1 TYR 688 HE2 0.18 0.06 -0.08 -0.04 6.85 6.96 3h71A1 PRO 689 HA -0.05 0.12 0.30 -0.51 4.44 4.31 3h71A1 PRO 689 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 3h71A1 PRO 689 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 3h71A1 PRO 689 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 3h71A1 PRO 689 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 3h71A1 PRO 689 HD2 0.07 0.06 0.18 -0.04 3.68 3.95 3h71A1 PRO 689 HD3 -0.01 0.38 -0.06 -0.04 3.65 3.91 3h71A1 GLN 690 H 0.03 0.00 -0.50 -0.55 8.47 7.45 3h71A1 GLN 690 HA -0.13 0.07 0.33 -0.75 4.36 3.88 3h71A1 GLN 690 HB2 -0.16 -0.02 -0.06 -0.04 2.15 1.86 3h71A1 GLN 690 HB3 0.10 0.06 -0.01 -0.04 2.02 2.13 3h71A1 GLN 690 HG2 0.32 0.02 0.02 -0.04 2.40 2.72 3h71A1 GLN 690 HG3 0.12 0.02 -0.01 -0.04 2.39 2.48 3h71A1 GLN 690 HE21 0.15 0.02 0.04 -0.04 6.97 7.14 3h71A1 GLN 690 HE22 0.12 0.02 -0.01 -0.04 7.69 7.78 3h71A1 VAL 691 H -0.32 0.44 -0.32 -0.55 8.24 7.49 3h71A1 VAL 691 HA -0.64 0.20 0.95 -0.75 4.13 3.88 3h71A1 VAL 691 HB -0.62 -0.10 0.11 -0.04 2.12 1.47 3h71A1 VAL 691 HG13 -0.88 0.05 -0.18 -0.04 0.97 -0.08 3h71A1 VAL 691 HG23 -1.75 -0.03 -0.21 -0.04 0.95 -1.07 3h71A1 LYS 692 H -0.25 0.16 0.07 -0.55 8.42 7.85 3h71A1 LYS 692 HA -0.11 0.15 0.59 -0.75 4.32 4.19 3h71A1 LYS 692 HB2 -0.10 -0.03 0.09 -0.04 1.87 1.79 3h71A1 LYS 692 HB3 -0.08 0.07 0.05 -0.04 1.79 1.79 3h71A1 LYS 692 HG2 -0.03 -0.09 -0.28 -0.04 1.46 1.02 3h71A1 LYS 692 HG3 -0.05 0.17 0.09 -0.04 1.46 1.63 3h71A1 LYS 692 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.55 3h71A1 LYS 692 HD3 -0.04 0.27 -0.02 -0.04 1.68 1.85 3h71A1 LYS 692 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 3h71A1 LYS 692 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 3h71A1 ASP 693 H -0.04 0.58 -0.16 -0.55 8.40 8.23 3h71A1 ASP 693 HA -0.01 0.20 0.65 -0.75 4.63 4.72 3h71A1 ASP 693 HB2 -0.02 0.09 -0.37 -0.04 2.71 2.37 3h71A1 ASP 693 HB3 -0.00 -0.06 -0.28 -0.04 2.70 2.31 3h71A1 VAL 694 H 0.03 0.27 -0.07 -0.55 8.24 7.92 3h71A1 VAL 694 HA 0.05 0.15 0.62 -0.75 4.13 4.20 3h71A1 VAL 694 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 3h71A1 VAL 694 HG13 0.02 0.03 -0.24 -0.04 0.97 0.75 3h71A1 VAL 694 HG23 0.06 0.02 -0.29 -0.04 0.95 0.70 3h71A1 TYR 695 H 0.11 0.00 -0.56 -0.55 8.29 7.29 3h71A1 TYR 695 HA -0.02 0.06 0.30 -0.75 4.56 4.15 3h71A1 TYR 695 HB2 -0.00 -0.00 -0.12 -0.04 3.06 2.89 3h71A1 TYR 695 HB3 0.01 0.16 0.37 -0.04 2.98 3.48 3h71A1 TYR 695 HD2 0.00 0.06 -0.05 -0.04 7.15 7.12 3h71A1 TYR 695 HE2 0.00 -0.00 -0.15 -0.04 6.85 6.66 3h71A1 VAL 696 H -0.05 0.26 0.12 -0.55 8.24 8.03 3h71A1 VAL 696 HA -0.20 0.08 0.58 -0.75 4.13 3.84 3h71A1 VAL 696 HB 0.02 0.08 -0.29 -0.04 2.12 1.89 3h71A1 VAL 696 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 3h71A1 VAL 696 HG23 0.01 0.02 0.00 -0.04 0.95 0.95 3h71A1 GLN 697 H -0.69 0.02 0.05 -0.55 8.47 7.30 3h71A1 GLN 697 HA -0.32 0.21 0.29 -0.75 4.36 3.78 3h71A1 GLN 697 HB2 -1.23 -0.03 0.12 -0.04 2.15 0.96 3h71A1 GLN 697 HB3 -1.65 -0.14 0.14 -0.04 2.02 0.33 3h71A1 GLN 697 HG2 -0.22 0.11 0.09 -0.04 2.40 2.33 3h71A1 GLN 697 HG3 -0.27 0.03 0.06 -0.04 2.39 2.17 3h71A1 GLN 697 HE21 0.05 0.26 0.15 -0.04 6.97 7.40 3h71A1 GLN 697 HE22 0.03 0.47 0.10 -0.04 7.69 8.25 3h71A1 SER 699 HA 0.06 -0.03 0.39 -0.75 4.49 4.16 3h71A1 SER 699 HB2 0.10 -0.03 0.27 -0.04 3.95 4.25 3h71A1 SER 699 HB3 0.08 0.35 0.24 -0.04 3.93 4.57 3h71A1 ALA 700 H 0.06 0.28 0.28 -0.55 8.40 8.47 3h71A1 ALA 700 HA -0.02 0.31 0.99 -0.75 4.34 4.86 3h71A1 ALA 700 HB3 -0.33 -0.02 -0.10 -0.04 1.41 0.91 3h71A1 ILE 701 H 0.04 0.57 0.36 -0.55 8.25 8.68 3h71A1 ILE 701 HA 0.15 0.22 0.97 -0.75 4.18 4.77 3h71A1 ILE 701 HB 0.19 0.04 0.10 -0.04 1.89 2.18 3h71A1 ILE 701 HG12 0.11 0.05 -0.05 -0.04 1.49 1.55 3h71A1 ILE 701 HG13 0.11 -0.10 -0.12 -0.04 1.21 1.05 3h71A1 ILE 701 HG23 0.16 -0.00 -0.16 -0.04 0.93 0.88 3h71A1 ILE 701 HD13 0.21 -0.02 -0.24 -0.04 0.88 0.80 3h71A1 HIS 702 H 0.26 0.14 0.26 -0.55 8.41 8.53 3h71A1 HIS 702 HA 0.13 0.21 0.79 -0.75 4.63 5.00 3h71A1 HIS 702 HB2 0.13 0.01 0.17 -0.04 3.26 3.53 3h71A1 HIS 702 HB3 0.12 -0.04 0.23 -0.04 3.20 3.47 3h71A1 HIS 702 HD2 0.09 -0.04 0.09 -0.04 6.97 7.06 3h71A1 HIS 702 HE1 0.07 -0.04 -0.01 -0.04 7.75 7.72 3h71A1 THR 703 H -0.41 0.60 0.26 -0.55 8.28 8.18 3h71A1 THR 703 HA 0.20 0.13 0.40 -0.75 4.39 4.36 3h71A1 THR 703 HB 0.26 0.11 -0.32 -0.04 4.32 4.33 3h71A1 THR 703 HG23 0.24 0.02 -0.22 -0.04 1.22 1.22 3h71A1 HIS 705 HA -0.28 -0.16 0.31 -0.75 4.63 3.75 3h71A1 HIS 705 HB2 -1.04 -0.01 -0.04 -0.04 3.26 2.13 3h71A1 HIS 705 HB3 -0.94 0.05 0.00 -0.04 3.20 2.27 3h71A1 HIS 705 HD2 -0.54 -0.03 0.03 -0.04 6.97 6.38 3h71A1 HIS 705 HE1 -0.43 0.02 -0.08 -0.04 7.75 7.22 3h71A1 GLU 706 H -0.52 0.08 0.13 -0.55 8.60 7.74 3h71A1 GLU 706 HA -0.23 -0.01 0.35 -0.75 4.29 3.65 3h71A1 GLU 706 HB2 -0.12 0.17 -0.04 -0.04 2.09 2.06 3h71A1 GLU 706 HB3 -0.12 -0.01 0.19 -0.04 1.99 2.01 3h71A1 GLU 706 HG2 -0.40 -0.01 0.05 -0.04 2.34 1.94 3h71A1 GLU 706 HG3 -1.16 -0.04 -0.13 -0.04 2.34 0.97 3h71A1 GLY 707 H -0.09 0.06 -0.17 -0.55 8.43 7.68 3h71A1 GLY 707 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 3h71A1 GLY 707 HA3 -0.04 0.04 0.41 -0.51 4.01 3.92 3h71A1 LYS 708 H 0.00 0.54 -0.54 -0.55 8.42 7.87 3h71A1 LYS 708 HA -0.08 0.07 0.92 -0.75 4.32 4.48 3h71A1 LYS 708 HB2 0.18 0.19 0.08 -0.04 1.87 2.27 3h71A1 LYS 708 HB3 -0.28 -0.05 0.03 -0.04 1.79 1.45 3h71A1 LYS 708 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.28 3h71A1 LYS 708 HG3 0.01 0.14 -0.14 -0.04 1.46 1.43 3h71A1 LYS 708 HD2 0.18 0.03 -0.01 -0.04 1.69 1.85 3h71A1 LYS 708 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 3h71A1 LYS 708 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.92 3h71A1 LYS 708 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 3h71A1 GLU 709 H -0.20 0.11 0.21 -0.55 8.60 8.17 3h71A1 GLU 709 HA -0.08 0.27 0.90 -0.75 4.29 4.63 3h71A1 GLU 709 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 3h71A1 GLU 709 HB3 -0.09 0.05 0.21 -0.04 1.99 2.12 3h71A1 GLU 709 HG2 -0.07 0.00 -0.20 -0.04 2.34 2.03 3h71A1 GLU 709 HG3 -0.13 0.08 0.11 -0.04 2.34 2.36 3h71A1 TYR 710 H -0.04 0.69 0.42 -0.55 8.29 8.82 3h71A1 TYR 710 HA -0.06 0.11 1.05 -0.75 4.56 4.90 3h71A1 TYR 710 HB2 0.15 -0.03 -0.08 -0.04 3.06 3.05 3h71A1 TYR 710 HB3 0.06 0.03 0.11 -0.04 2.98 3.14 3h71A1 TYR 710 HD2 0.07 0.11 -0.29 -0.04 7.15 7.00 3h71A1 TYR 710 HE2 0.06 0.08 -0.09 -0.04 6.85 6.86 3h71A1 ILE 711 H 0.05 0.56 0.34 -0.55 8.25 8.65 3h71A1 ILE 711 HA 0.03 0.28 0.89 -0.75 4.18 4.62 3h71A1 ILE 711 HB -0.11 -0.08 -0.05 -0.04 1.89 1.61 3h71A1 ILE 711 HG12 0.12 0.05 -0.08 -0.04 1.49 1.54 3h71A1 ILE 711 HG13 0.04 -0.07 -0.43 -0.04 1.21 0.71 3h71A1 ILE 711 HG23 -0.05 0.01 -0.31 -0.04 0.93 0.54 3h71A1 ILE 711 HD13 0.27 -0.01 -0.22 -0.04 0.88 0.88 3h71A1 ILE 712 H 0.03 0.57 0.28 -0.55 8.25 8.58 3h71A1 ILE 712 HA 0.02 0.34 1.03 -0.75 4.18 4.81 3h71A1 ILE 712 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 3h71A1 ILE 712 HG12 -0.18 0.05 -0.14 -0.04 1.49 1.18 3h71A1 ILE 712 HG13 -0.05 -0.11 -0.32 -0.04 1.21 0.69 3h71A1 ILE 712 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 3h71A1 ILE 712 HD13 -0.58 -0.01 -0.17 -0.04 0.88 0.07 3h71A1 LEU 713 H 0.13 0.70 0.32 -0.55 8.37 8.96 3h71A1 LEU 713 HA 0.00 0.31 1.12 -0.75 4.35 5.03 3h71A1 LEU 713 HB2 -0.05 -0.10 -0.19 -0.04 1.64 1.25 3h71A1 LEU 713 HB3 0.16 -0.07 0.02 -0.04 1.64 1.71 3h71A1 LEU 713 HG -0.09 0.28 -0.09 -0.04 1.64 1.70 3h71A1 LEU 713 HD13 -0.28 -0.04 -0.16 -0.04 0.93 0.41 3h71A1 LEU 713 HD23 0.01 -0.01 -0.47 -0.04 0.89 0.37 3h71A1 SER 714 H 0.05 0.81 0.33 -0.55 8.46 9.10 3h71A1 SER 714 HA -0.02 0.14 1.14 -0.75 4.49 5.00 3h71A1 SER 714 HB2 0.03 -0.08 -0.14 -0.04 3.95 3.73 3h71A1 SER 714 HB3 0.12 0.01 0.03 -0.04 3.93 4.05 3h71A1 ASN 715 H -0.01 0.32 0.23 -0.55 8.53 8.52 3h71A1 ASN 715 HA 0.24 0.16 0.41 -0.75 4.76 4.81 3h71A1 ASN 715 HB2 0.06 -0.08 0.11 -0.04 2.88 2.93 3h71A1 ASN 715 HB3 0.05 0.17 -0.18 -0.04 2.79 2.79 3h71A1 ASN 715 HD21 -0.08 0.26 -0.05 -0.04 7.03 7.12 3h71A1 ASN 715 HD22 -0.01 -0.12 -0.05 -0.04 7.74 7.51 3h71A1 ALA 716 H 0.16 0.13 0.05 -0.55 8.40 8.19 3h71A1 ALA 716 HA 0.01 0.01 0.29 -0.75 4.34 3.91 3h71A1 ALA 716 HB3 0.15 0.00 0.08 -0.04 1.41 1.61 3h71A1 GLY 717 H -0.09 0.55 0.29 -0.55 8.43 8.64 3h71A1 GLY 717 HA2 -0.03 0.07 0.67 -0.51 4.01 4.21 3h71A1 GLY 717 HA3 -0.08 0.04 0.41 -0.51 4.01 3.87 3h71A1 GLY 718 H 0.00 0.26 0.07 -0.55 8.43 8.22 3h71A1 GLY 718 HA2 0.02 0.26 0.01 -0.51 4.01 3.79 3h71A1 GLY 718 HA3 -0.00 0.17 0.53 -0.51 4.01 4.19 3h71A1 PRO 719 HA 0.00 0.14 0.38 -0.51 4.44 4.45 3h71A1 PRO 719 HB2 0.01 -0.06 0.04 -0.04 2.28 2.23 3h71A1 PRO 719 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 3h71A1 PRO 719 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 3h71A1 PRO 719 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 3h71A1 PRO 719 HD2 0.01 -0.03 0.15 -0.04 3.68 3.77 3h71A1 PRO 719 HD3 -0.01 0.19 0.37 -0.04 3.65 4.17 3h71A1 LYS 720 H 0.03 0.07 -0.10 -0.55 8.42 7.87 3h71A1 LYS 720 HA 0.05 0.30 0.84 -0.75 4.32 4.75 3h71A1 LYS 720 HB2 0.05 -0.02 0.02 -0.04 1.87 1.88 3h71A1 LYS 720 HB3 0.06 -0.08 0.18 -0.04 1.79 1.90 3h71A1 LYS 720 HG2 0.03 0.11 -0.05 -0.04 1.46 1.51 3h71A1 LYS 720 HG3 0.03 -0.08 -0.16 -0.04 1.46 1.21 3h71A1 LYS 720 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3h71A1 LYS 720 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 3h71A1 LYS 720 HE2 0.02 0.05 -0.02 -0.04 2.99 2.99 3h71A1 LYS 720 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3h71A1 ARG 721 H 0.08 0.12 0.06 -0.55 8.46 8.17 3h71A1 ARG 721 HA 0.11 0.19 0.67 -0.75 4.34 4.56 3h71A1 ARG 721 HB2 0.14 -0.11 0.21 -0.04 1.90 2.10 3h71A1 ARG 721 HB3 0.14 0.13 0.13 -0.04 1.80 2.16 3h71A1 ARG 721 HG2 0.10 0.08 -0.04 -0.04 1.67 1.76 3h71A1 ARG 721 HG3 0.10 -0.04 0.01 -0.04 1.67 1.70 3h71A1 ARG 721 HD2 0.13 -0.06 0.04 -0.04 3.22 3.29 3h71A1 ARG 721 HD3 0.14 -0.06 0.04 -0.04 3.22 3.30 3h71A1 GLU 722 H 0.09 0.53 0.05 -0.55 8.60 8.73 3h71A1 GLU 722 HA 0.18 0.14 0.67 -0.75 4.29 4.53 3h71A1 GLU 722 HB2 0.08 -0.04 -0.16 -0.04 2.09 1.92 3h71A1 GLU 722 HB3 0.09 -0.05 -0.46 -0.04 1.99 1.53 3h71A1 GLU 722 HG2 0.05 -0.05 -0.46 -0.04 2.34 1.84 3h71A1 GLU 722 HG3 0.03 0.26 -0.46 -0.04 2.34 2.12 3h71A1 ASN 723 H 0.05 0.57 0.16 -0.55 8.53 8.76 3h71A1 ASN 723 HA -0.11 0.07 0.43 -0.75 4.76 4.41 3h71A1 ASN 723 HB2 -0.06 0.19 0.11 -0.04 2.88 3.08 3h71A1 ASN 723 HB3 -0.10 0.01 0.15 -0.04 2.79 2.82 3h71A1 ASN 723 HD21 -0.00 -0.16 -0.03 -0.04 7.03 6.80 3h71A1 ASN 723 HD22 -0.01 0.80 -0.03 -0.04 7.74 8.46 3h71A1 GLY 724 H -0.43 0.47 0.06 -0.55 8.43 7.98 3h71A1 GLY 724 HA2 -1.25 0.20 0.11 -0.51 4.01 2.55 3h71A1 GLY 724 HA3 -2.26 0.03 0.14 -0.51 4.01 1.40 3h71A1 VAL 726 HA -0.25 -0.03 0.27 -0.75 4.13 3.37 3h71A1 VAL 726 HB -0.35 0.03 0.06 -0.04 2.12 1.82 3h71A1 VAL 726 HG13 -0.31 -0.03 -0.26 -0.04 0.97 0.33 3h71A1 VAL 726 HG23 -0.39 -0.03 -0.19 -0.04 0.95 0.31 3h71A1 HIS 727 H -0.09 0.91 0.41 -0.55 8.41 9.10 3h71A1 HIS 727 HA -0.08 0.25 1.01 -0.75 4.63 5.05 3h71A1 HIS 727 HB2 0.01 -0.08 0.13 -0.04 3.26 3.28 3h71A1 HIS 727 HB3 -0.03 -0.05 0.03 -0.04 3.20 3.11 3h71A1 HIS 727 HD2 -0.14 0.03 -0.13 -0.04 6.97 6.69 3h71A1 HIS 727 HE1 -0.17 -0.01 -0.03 -0.04 7.75 7.49 3h71A1 LEU 728 H -0.02 0.67 0.39 -0.55 8.37 8.86 3h71A1 LEU 728 HA -0.01 0.26 1.09 -0.75 4.35 4.94 3h71A1 LEU 728 HB2 -0.31 0.07 -0.06 -0.04 1.64 1.31 3h71A1 LEU 728 HB3 -0.22 -0.10 0.20 -0.04 1.64 1.47 3h71A1 LEU 728 HG -0.09 -0.07 -0.30 -0.04 1.64 1.14 3h71A1 LEU 728 HD13 -0.31 0.02 -0.08 -0.04 0.93 0.52 3h71A1 LEU 728 HD23 -0.61 -0.01 -0.20 -0.04 0.89 0.03 3h71A1 ALA 729 H -0.10 0.64 0.36 -0.55 8.40 8.75 3h71A1 ALA 729 HA -0.34 0.17 1.09 -0.75 4.34 4.50 3h71A1 ALA 729 HB3 -1.62 -0.02 -0.17 -0.04 1.41 -0.44 3h71A1 ARG 730 H -0.18 0.64 0.33 -0.55 8.46 8.70 3h71A1 ARG 730 HA -0.20 0.20 0.81 -0.75 4.34 4.39 3h71A1 ARG 730 HB2 0.01 0.01 0.09 -0.04 1.90 1.98 3h71A1 ARG 730 HB3 -0.09 -0.06 0.16 -0.04 1.80 1.76 3h71A1 ARG 730 HG2 -0.09 -0.08 -0.07 -0.04 1.67 1.39 3h71A1 ARG 730 HG3 -0.19 0.04 -0.28 -0.04 1.67 1.20 3h71A1 ARG 730 HD2 -0.85 0.24 0.09 -0.04 3.22 2.66 3h71A1 ARG 730 HD3 -0.20 -0.03 -0.01 -0.04 3.22 2.94 3h71A1 VAL 731 H -0.26 0.73 0.28 -0.55 8.24 8.44 3h71A1 VAL 731 HA -0.11 0.20 0.77 -0.75 4.13 4.24 3h71A1 VAL 731 HB -0.09 -0.04 -0.00 -0.04 2.12 1.95 3h71A1 VAL 731 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 3h71A1 VAL 731 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.58 3h71A1 GLU 732 H -0.06 0.61 0.14 -0.55 8.60 8.73 3h71A1 GLU 732 HA -0.06 0.14 0.51 -0.75 4.29 4.13 3h71A1 GLU 732 HB2 -0.02 -0.13 0.03 -0.04 2.09 1.94 3h71A1 GLU 732 HB3 -0.02 -0.11 0.13 -0.04 1.99 1.96 3h71A1 GLU 732 HG2 -0.05 0.19 -0.11 -0.04 2.34 2.34 3h71A1 GLU 732 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 3h71A1 GLU 733 H -0.02 0.16 0.16 -0.55 8.60 8.36 3h71A1 GLU 733 HA -0.01 0.13 0.40 -0.75 4.29 4.05 3h71A1 GLU 733 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 3h71A1 GLU 733 HB3 -0.00 0.04 0.09 -0.04 1.99 2.08 3h71A1 GLU 733 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 3h71A1 GLU 733 HG3 -0.02 -0.04 0.14 -0.04 2.34 2.39 3h71A1 ASN 734 H -0.00 0.02 -0.28 -0.55 8.53 7.72 3h71A1 ASN 734 HA 0.01 0.22 0.70 -0.75 4.76 4.93 3h71A1 ASN 734 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 3h71A1 ASN 734 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 3h71A1 ASN 734 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 3h71A1 ASN 734 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 3h71A1 GLY 735 H 0.01 0.47 -0.47 -0.55 8.43 7.90 3h71A1 GLY 735 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 3h71A1 GLY 735 HA3 0.03 0.11 0.49 -0.51 4.01 4.13 3h71A1 GLU 736 H 0.02 -0.11 -0.43 -0.55 8.60 7.53 3h71A1 GLU 736 HA 0.08 0.14 0.42 -0.75 4.29 4.17 3h71A1 GLU 736 HB2 0.02 -0.11 -0.04 -0.04 2.09 1.92 3h71A1 GLU 736 HB3 0.07 0.10 -0.01 -0.04 1.99 2.11 3h71A1 GLU 736 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.16 3h71A1 GLU 736 HG3 0.04 0.00 -0.04 -0.04 2.34 2.30 3h71A1 LEU 737 H 0.13 0.15 0.12 -0.55 8.37 8.23 3h71A1 LEU 737 HA -0.21 0.33 0.96 -0.75 4.35 4.68 3h71A1 LEU 737 HB2 -0.45 -0.02 -0.02 -0.04 1.64 1.11 3h71A1 LEU 737 HB3 -0.83 0.01 -0.15 -0.04 1.64 0.63 3h71A1 LEU 737 HG 0.03 0.00 -0.14 -0.04 1.64 1.49 3h71A1 LEU 737 HD13 0.04 0.01 -0.18 -0.04 0.93 0.76 3h71A1 LEU 737 HD23 -0.10 0.02 -0.32 -0.04 0.89 0.45 3h71A1 THR 738 H -0.34 0.53 0.19 -0.55 8.28 8.11 3h71A1 THR 738 HA -0.06 0.15 0.89 -0.75 4.39 4.61 3h71A1 THR 738 HB -0.09 -0.05 0.17 -0.04 4.32 4.31 3h71A1 THR 738 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 3h71A1 TRP 739 H 0.07 0.14 0.05 -0.55 7.97 7.69 3h71A1 TRP 739 HA -0.06 0.12 0.68 -0.75 4.62 4.61 3h71A1 TRP 739 HB2 0.09 -0.05 0.09 -0.04 3.23 3.32 3h71A1 TRP 739 HB3 0.03 0.13 -0.08 -0.04 3.23 3.27 3h71A1 TRP 739 HD1 0.04 -0.03 -0.04 -0.04 7.22 7.14 3h71A1 TRP 739 HE1 -1.54 0.01 -0.14 -0.04 10.20 8.49 3h71A1 TRP 739 HE3 -0.08 0.14 -0.31 -0.04 7.59 7.30 3h71A1 TRP 739 HZ2 -0.12 0.00 -0.19 -0.04 7.44 7.10 3h71A1 TRP 739 HZ3 -0.03 0.11 -0.42 -0.04 7.13 6.74 3h71A1 TRP 739 HH2 -0.15 0.03 -0.22 -0.04 7.19 6.81 3h71A1 LEU 740 H 0.01 0.65 0.51 -0.55 8.37 8.98 3h71A1 LEU 740 HA 0.02 0.10 0.82 -0.75 4.35 4.54 3h71A1 LEU 740 HB2 -0.06 0.02 0.09 -0.04 1.64 1.65 3h71A1 LEU 740 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 3h71A1 LEU 740 HG -0.00 0.07 0.08 -0.04 1.64 1.74 3h71A1 LEU 740 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 3h71A1 LEU 740 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 3h71A1 LYS 741 H -0.17 0.25 0.33 -0.55 8.42 8.28 3h71A1 LYS 741 HA -0.21 0.17 0.92 -0.75 4.32 4.45 3h71A1 LYS 741 HB2 -0.25 -0.12 0.02 -0.04 1.87 1.47 3h71A1 LYS 741 HB3 -0.31 0.16 -0.01 -0.04 1.79 1.60 3h71A1 LYS 741 HG2 -0.26 0.10 -0.20 -0.04 1.46 1.06 3h71A1 LYS 741 HG3 -0.19 -0.08 -0.03 -0.04 1.46 1.11 3h71A1 LYS 741 HD2 -0.10 0.25 0.06 -0.04 1.69 1.86 3h71A1 LYS 741 HD3 -0.13 -0.10 -0.17 -0.04 1.68 1.23 3h71A1 LYS 741 HE2 -0.13 0.21 -0.10 -0.04 2.99 2.92 3h71A1 LYS 741 HE3 -0.10 -0.08 -0.06 -0.04 2.99 2.71 3h71A1 HIS 742 H -0.13 0.21 0.05 -0.55 8.41 8.00 3h71A1 HIS 742 HA -0.16 0.22 0.78 -0.75 4.63 4.72 3h71A1 HIS 742 HB2 -0.06 -0.07 0.15 -0.04 3.26 3.25 3h71A1 HIS 742 HB3 -0.04 0.07 0.00 -0.04 3.20 3.19 3h71A1 HIS 742 HD2 0.01 -0.04 -0.14 -0.04 6.97 6.76 3h71A1 HIS 742 HE1 -0.26 -0.13 -0.23 -0.04 7.75 7.08 3h71A1 ASN 743 H -0.33 0.69 0.18 -0.55 8.53 8.53 3h71A1 ASN 743 HA -0.24 0.14 1.12 -0.75 4.76 5.02 3h71A1 ASN 743 HB2 -0.69 0.04 0.09 -0.04 2.88 2.28 3h71A1 ASN 743 HB3 -0.70 0.02 0.01 -0.04 2.79 2.08 3h71A1 ASN 743 HD21 -0.39 -0.08 -0.24 -0.04 7.03 6.29 3h71A1 ASN 743 HD22 -0.56 0.05 0.00 -0.04 7.74 7.20 3h71A1 PRO 744 HA -0.23 0.30 0.53 -0.51 4.44 4.53 3h71A1 PRO 744 HB2 -0.11 -0.09 -0.07 -0.04 2.28 1.96 3h71A1 PRO 744 HB3 -0.13 0.02 0.04 -0.04 2.02 1.91 3h71A1 PRO 744 HG2 -0.06 0.00 0.09 -0.04 2.03 2.02 3h71A1 PRO 744 HG3 -0.08 -0.03 0.06 -0.04 2.03 1.94 3h71A1 PRO 744 HD2 -0.18 0.05 0.27 -0.04 3.68 3.78 3h71A1 PRO 744 HD3 -0.14 0.16 0.18 -0.04 3.65 3.81 3h71A1 ILE 745 H -0.30 0.57 0.22 -0.55 8.25 8.19 3h71A1 ILE 745 HA -0.09 0.18 0.89 -0.75 4.18 4.40 3h71A1 ILE 745 HB -0.22 0.14 -0.28 -0.04 1.89 1.49 3h71A1 ILE 745 HG12 -0.28 -0.05 -0.13 -0.04 1.49 0.99 3h71A1 ILE 745 HG13 -0.36 -0.01 -0.00 -0.04 1.21 0.80 3h71A1 ILE 745 HG23 -0.47 0.01 -0.27 -0.04 0.93 0.16 3h71A1 ILE 745 HD13 -0.28 -0.01 -0.20 -0.04 0.88 0.34 3h71A1 GLN 746 H -0.32 0.22 0.03 -0.55 8.47 7.84 3h71A1 GLN 746 HA -0.16 0.05 0.59 -0.75 4.36 4.08 3h71A1 GLN 746 HB2 -0.37 0.12 -0.22 -0.04 2.15 1.64 3h71A1 GLN 746 HB3 -0.31 -0.09 -0.03 -0.04 2.02 1.55 3h71A1 GLN 746 HG2 0.04 -0.00 -0.11 -0.04 2.40 2.28 3h71A1 GLN 746 HG3 -0.13 0.19 -0.33 -0.04 2.39 2.08 3h71A1 GLN 746 HE21 -0.21 -0.14 -0.01 -0.04 6.97 6.57 3h71A1 GLN 746 HE22 -0.26 0.52 -0.02 -0.04 7.69 7.88 3h71A1 LYS 747 H -0.08 0.11 0.06 -0.55 8.42 7.96 3h71A1 LYS 747 HA -0.04 0.06 0.53 -0.75 4.32 4.11 3h71A1 LYS 747 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 3h71A1 LYS 747 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 3h71A1 LYS 747 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 3h71A1 LYS 747 HG3 0.06 -0.00 -0.24 -0.04 1.46 1.23 3h71A1 LYS 747 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3h71A1 LYS 747 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 3h71A1 LYS 747 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3h71A1 LYS 747 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3h71A1 GLY 748 H 0.05 0.07 0.20 -0.55 8.43 8.20 3h71A1 GLY 748 HA2 0.10 -0.02 0.38 -0.51 4.01 3.97 3h71A1 GLY 748 HA3 0.21 0.11 0.55 -0.51 4.01 4.37 3h71A1 GLU 749 H 0.17 0.09 0.25 -0.55 8.60 8.56 3h71A1 GLU 749 HA 0.20 0.19 0.57 -0.75 4.29 4.49 3h71A1 GLU 749 HB2 0.08 -0.17 0.28 -0.04 2.09 2.25 3h71A1 GLU 749 HB3 0.26 0.05 0.07 -0.04 1.99 2.34 3h71A1 GLU 749 HG2 0.06 -0.07 0.17 -0.04 2.34 2.46 3h71A1 GLU 749 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 3h71A1 PHE 750 H 0.25 0.64 0.08 -0.55 8.34 8.76 3h71A1 PHE 750 HA 0.13 0.37 0.74 -0.75 4.62 5.11 3h71A1 PHE 750 HB2 0.03 0.10 -0.29 -0.04 3.15 2.95 3h71A1 PHE 750 HB3 0.01 -0.13 -0.27 -0.04 3.06 2.63 3h71A1 PHE 750 HD2 -0.11 -0.02 -0.28 -0.04 7.28 6.83 3h71A1 PHE 750 HE2 -0.50 -0.00 -0.28 -0.04 7.38 6.56 3h71A1 PHE 750 HZ -0.14 -0.00 -0.22 -0.04 7.32 6.92 3h71A1 ALA 751 H -0.54 0.42 0.06 -0.55 8.40 7.80 3h71A1 ALA 751 HA -0.00 0.19 0.92 -0.75 4.34 4.69 3h71A1 ALA 751 HB3 -0.24 -0.01 0.09 -0.04 1.41 1.20 3h71A1 TYR 752 H 0.08 0.01 0.19 -0.55 8.29 8.02 3h71A1 TYR 752 HA -0.10 0.19 0.44 -0.75 4.56 4.34 3h71A1 TYR 752 HB2 -0.15 -0.16 0.19 -0.04 3.06 2.91 3h71A1 TYR 752 HB3 -0.06 0.19 0.08 -0.04 2.98 3.14 3h71A1 TYR 752 HD2 -0.07 -0.02 0.09 -0.04 7.15 7.11 3h71A1 TYR 752 HE2 -0.02 0.05 0.07 -0.04 6.85 6.91 3h71A1 ASN 753 H 0.02 0.34 0.19 -0.55 8.53 8.53 3h71A1 ASN 753 HA 0.07 0.19 0.84 -0.75 4.76 5.10 3h71A1 ASN 753 HB2 0.18 -0.08 -0.05 -0.04 2.88 2.89 3h71A1 ASN 753 HB3 -0.10 -0.01 -0.27 -0.04 2.79 2.38 3h71A1 ASN 753 HD21 0.14 0.46 0.08 -0.04 7.03 7.67 3h71A1 ASN 753 HD22 0.06 0.10 -0.12 -0.04 7.74 7.74 3h71A1 SER 754 H 0.17 0.44 0.23 -0.55 8.46 8.75 3h71A1 SER 754 HA 0.13 0.15 0.89 -0.75 4.49 4.90 3h71A1 SER 754 HB2 0.13 0.27 -0.22 -0.04 3.95 4.09 3h71A1 SER 754 HB3 0.16 -0.10 -0.03 -0.04 3.93 3.92 3h71A1 LEU 755 H 0.15 0.18 0.16 -0.55 8.37 8.31 3h71A1 LEU 755 HA 0.21 0.27 0.96 -0.75 4.35 5.03 3h71A1 LEU 755 HB2 0.15 -0.01 -0.05 -0.04 1.64 1.69 3h71A1 LEU 755 HB3 0.18 -0.03 -0.08 -0.04 1.64 1.67 3h71A1 LEU 755 HG 0.17 -0.02 -0.16 -0.04 1.64 1.58 3h71A1 LEU 755 HD13 0.10 0.01 -0.29 -0.04 0.93 0.71 3h71A1 LEU 755 HD23 0.31 0.01 -0.15 -0.04 0.89 1.02 3h71A1 GLN 756 H 0.20 0.61 0.34 -0.55 8.47 9.07 3h71A1 GLN 756 HA 0.19 0.14 0.70 -0.75 4.36 4.63 3h71A1 GLN 756 HB2 0.22 -0.07 -0.13 -0.04 2.15 2.12 3h71A1 GLN 756 HB3 0.16 0.05 -0.09 -0.04 2.02 2.10 3h71A1 GLN 756 HG2 0.19 0.16 -0.46 -0.04 2.40 2.25 3h71A1 GLN 756 HG3 0.19 -0.20 -0.54 -0.04 2.39 1.80 3h71A1 GLN 756 HE21 0.16 -0.05 0.23 -0.04 6.97 7.27 3h71A1 GLN 756 HE22 0.17 0.50 0.43 -0.04 7.69 8.74 3h71A1 GLU 757 H 0.18 0.19 0.21 -0.55 8.60 8.64 3h71A1 GLU 757 HA 0.18 0.10 0.85 -0.75 4.29 4.67 3h71A1 GLU 757 HB2 0.35 0.06 0.14 -0.04 2.09 2.60 3h71A1 GLU 757 HB3 0.16 0.03 0.21 -0.04 1.99 2.36 3h71A1 GLU 757 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.16 3h71A1 GLU 757 HG3 -0.24 -0.00 0.16 -0.04 2.34 2.21 3h71A1 LEU 758 H -0.21 0.60 0.32 -0.55 8.37 8.54 3h71A1 LEU 758 HA 0.01 0.19 0.79 -0.75 4.35 4.58 3h71A1 LEU 758 HB2 -0.08 0.01 -0.18 -0.04 1.64 1.35 3h71A1 LEU 758 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 3h71A1 LEU 758 HG -0.00 -0.08 -0.25 -0.04 1.64 1.27 3h71A1 LEU 758 HD13 0.10 0.01 -0.24 -0.04 0.93 0.76 3h71A1 LEU 758 HD23 0.14 0.01 -0.29 -0.04 0.89 0.71 3h71A1 GLY 759 H -0.20 0.13 0.13 -0.55 8.43 7.95 3h71A1 GLY 759 HA2 -0.07 -0.04 0.38 -0.51 4.01 3.77 3h71A1 GLY 759 HA3 -0.04 0.27 0.76 -0.51 4.01 4.48 3h71A1 ASN 760 H -0.04 0.16 0.18 -0.55 8.53 8.28 3h71A1 ASN 760 HA -0.03 0.02 0.36 -0.75 4.76 4.35 3h71A1 ASN 760 HB2 -0.03 0.00 -0.08 -0.04 2.88 2.74 3h71A1 ASN 760 HB3 -0.04 0.23 -0.06 -0.04 2.79 2.88 3h71A1 ASN 760 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 3h71A1 ASN 760 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 3h71A1 GLY 761 H -0.08 -0.01 -0.30 -0.55 8.43 7.49 3h71A1 GLY 761 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 3h71A1 GLY 761 HA3 0.08 0.07 0.55 -0.51 4.01 4.20 3h71A1 GLU 762 H -0.23 0.37 -0.26 -0.55 8.60 7.94 3h71A1 GLU 762 HA -0.15 0.25 1.11 -0.75 4.29 4.75 3h71A1 GLU 762 HB2 -0.12 0.08 -0.02 -0.04 2.09 1.99 3h71A1 GLU 762 HB3 -0.11 0.03 0.04 -0.04 1.99 1.92 3h71A1 GLU 762 HG2 -0.01 -0.03 -0.17 -0.04 2.34 2.09 3h71A1 GLU 762 HG3 -0.04 0.07 -0.26 -0.04 2.34 2.07 3h71A1 TYR 763 H -0.30 0.68 0.45 -0.55 8.29 8.57 3h71A1 TYR 763 HA -0.15 0.00 1.06 -0.75 4.56 4.72 3h71A1 TYR 763 HB2 -1.62 0.01 -0.02 -0.04 3.06 1.38 3h71A1 TYR 763 HB3 -0.39 0.11 0.05 -0.04 2.98 2.70 3h71A1 TYR 763 HD2 -0.04 0.06 -0.17 -0.04 7.15 6.96 3h71A1 TYR 763 HE2 0.25 -0.02 -0.15 -0.04 6.85 6.89 3h71A1 GLY 764 H 0.06 0.80 0.42 -0.55 8.43 9.17 3h71A1 GLY 764 HA2 -0.20 0.31 1.18 -0.51 4.01 4.79 3h71A1 GLY 764 HA3 0.20 -0.03 0.32 -0.51 4.01 3.99 3h71A1 ILE 765 H -0.23 0.48 0.33 -0.55 8.25 8.28 3h71A1 ILE 765 HA 0.24 0.33 0.82 -0.75 4.18 4.81 3h71A1 ILE 765 HB 0.33 0.01 -0.26 -0.04 1.89 1.93 3h71A1 ILE 765 HG12 0.35 -0.00 -0.43 -0.04 1.49 1.36 3h71A1 ILE 765 HG13 0.24 0.00 -0.27 -0.04 1.21 1.14 3h71A1 ILE 765 HG23 0.22 0.01 -0.12 -0.04 0.93 1.01 3h71A1 ILE 765 HD13 0.19 0.00 -0.22 -0.04 0.88 0.82 3h71A1 LEU 766 H 0.25 0.58 0.27 -0.55 8.37 8.92 3h71A1 LEU 766 HA 0.16 0.31 0.91 -0.75 4.35 4.97 3h71A1 LEU 766 HB2 0.24 -0.04 -0.06 -0.04 1.64 1.74 3h71A1 LEU 766 HB3 0.16 -0.03 0.04 -0.04 1.64 1.77 3h71A1 LEU 766 HG 0.03 -0.00 -0.24 -0.04 1.64 1.39 3h71A1 LEU 766 HD13 -0.09 0.03 -0.23 -0.04 0.93 0.59 3h71A1 LEU 766 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 3h71A1 TYR 767 H -0.32 0.64 0.31 -0.55 8.29 8.36 3h71A1 TYR 767 HA -0.10 0.25 1.04 -0.75 4.56 5.01 3h71A1 TYR 767 HB2 -0.58 0.07 -0.01 -0.04 3.06 2.50 3h71A1 TYR 767 HB3 -0.02 -0.03 -0.28 -0.04 2.98 2.60 3h71A1 TYR 767 HD2 -0.01 0.07 -0.44 -0.04 7.15 6.73 3h71A1 TYR 767 HE2 -0.00 -0.02 -0.25 -0.04 6.85 6.54 3h71A1 GLU 768 H -0.24 0.65 0.22 -0.55 8.60 8.69 3h71A1 GLU 768 HA -0.14 0.21 0.73 -0.75 4.29 4.34 3h71A1 GLU 768 HB2 -0.57 -0.16 0.19 -0.04 2.09 1.51 3h71A1 GLU 768 HB3 -1.29 -0.02 -0.00 -0.04 1.99 0.64 3h71A1 GLU 768 HG2 -0.17 0.07 -0.08 -0.04 2.34 2.12 3h71A1 GLU 768 HG3 -0.17 0.15 0.01 -0.04 2.34 2.28 3h71A1 HIS 769 H 0.13 0.57 0.38 -0.55 8.41 8.94 3h71A1 HIS 769 HA 0.18 0.10 0.43 -0.75 4.63 4.59 3h71A1 HIS 769 HB2 0.38 0.14 -0.09 -0.04 3.26 3.65 3h71A1 HIS 769 HB3 0.16 -0.05 -0.12 -0.04 3.20 3.15 3h71A1 HIS 769 HD2 0.11 -0.08 -0.23 -0.04 6.97 6.73 3h71A1 HIS 769 HE1 0.11 -0.12 0.09 -0.04 7.75 7.78 3h71A1 THR 770 H -0.38 0.29 0.23 -0.55 8.28 7.87 3h71A1 THR 770 HA -0.15 0.19 0.77 -0.75 4.39 4.44 3h71A1 THR 770 HB -0.12 0.07 0.02 -0.04 4.32 4.25 3h71A1 THR 770 HG23 -0.07 -0.00 -0.29 -0.04 1.22 0.82 3h71A1 GLU 771 H -0.11 0.43 0.25 -0.55 8.60 8.62 3h71A1 GLU 771 HA -0.06 0.05 0.48 -0.75 4.29 4.01 3h71A1 GLU 771 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 3h71A1 GLU 771 HB3 0.02 0.19 0.04 -0.04 1.99 2.20 3h71A1 GLU 771 HG2 0.02 -0.02 -0.27 -0.04 2.34 2.03 3h71A1 GLU 771 HG3 0.04 0.01 -0.23 -0.04 2.34 2.12 3h71A1 LYS 772 H 0.00 0.17 0.15 -0.55 8.42 8.19 3h71A1 LYS 772 HA -0.00 0.03 0.36 -0.75 4.32 3.96 3h71A1 LYS 772 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 3h71A1 LYS 772 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 3h71A1 LYS 772 HG2 0.01 -0.01 -0.36 -0.04 1.46 1.06 3h71A1 LYS 772 HG3 -0.01 0.04 0.16 -0.04 1.46 1.61 3h71A1 LYS 772 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 3h71A1 LYS 772 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 3h71A1 LYS 772 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3h71A1 LYS 772 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 3h71A1 GLY 773 H -0.03 0.03 -0.21 -0.55 8.43 7.68 3h71A1 GLY 773 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 3h71A1 GLY 773 HA3 -0.03 0.05 0.38 -0.51 4.01 3.91 3h71A1 GLN 774 H -0.04 0.33 -0.38 -0.55 8.47 7.83 3h71A1 GLN 774 HA -0.04 0.14 0.53 -0.75 4.36 4.25 3h71A1 GLN 774 HB2 -0.06 -0.34 0.21 -0.04 2.15 1.92 3h71A1 GLN 774 HB3 -0.03 0.15 0.06 -0.04 2.02 2.16 3h71A1 GLN 774 HG2 -0.01 0.09 0.01 -0.04 2.40 2.45 3h71A1 GLN 774 HG3 -0.02 0.09 0.05 -0.04 2.39 2.47 3h71A1 GLN 774 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 3h71A1 GLN 774 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3h71A1 ASN 775 H -0.05 0.77 0.25 -0.55 8.53 8.95 3h71A1 ASN 775 HA -0.12 -0.05 0.44 -0.75 4.76 4.28 3h71A1 ASN 775 HB2 -0.07 0.16 0.01 -0.04 2.88 2.94 3h71A1 ASN 775 HB3 -0.10 -0.02 -0.09 -0.04 2.79 2.54 3h71A1 ASN 775 HD21 -0.05 0.06 -0.31 -0.04 7.03 6.69 3h71A1 ASN 775 HD22 -0.06 0.29 -0.02 -0.04 7.74 7.91 3h71A1 ALA 776 H -0.24 0.05 0.12 -0.55 8.40 7.77 3h71A1 ALA 776 HA -0.71 -0.00 0.48 -0.75 4.34 3.36 3h71A1 ALA 776 HB3 -0.72 -0.01 0.12 -0.04 1.41 0.75 3h71A1 TYR 777 H 0.07 0.54 0.35 -0.55 8.29 8.70 3h71A1 TYR 777 HA -0.04 0.06 0.51 -0.75 4.56 4.33 3h71A1 TYR 777 HB2 -0.06 0.12 0.08 -0.04 3.06 3.16 3h71A1 TYR 777 HB3 -0.03 0.03 0.07 -0.04 2.98 3.00 3h71A1 TYR 777 HD2 -0.08 0.05 -0.19 -0.04 7.15 6.90 3h71A1 TYR 777 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.67 3h71A1 THR 778 H 0.16 0.51 0.36 -0.55 8.28 8.76 3h71A1 THR 778 HA 0.09 0.18 1.02 -0.75 4.39 4.92 3h71A1 THR 778 HB 0.05 0.10 0.25 -0.04 4.32 4.68 3h71A1 THR 778 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 3h71A1 LEU 779 H 0.01 0.53 0.25 -0.55 8.37 8.62 3h71A1 LEU 779 HA -0.11 0.40 0.93 -0.75 4.35 4.82 3h71A1 LEU 779 HB2 0.11 -0.05 0.11 -0.04 1.64 1.77 3h71A1 LEU 779 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 3h71A1 LEU 779 HG -0.04 0.02 -0.32 -0.04 1.64 1.26 3h71A1 LEU 779 HD13 0.04 -0.03 -0.54 -0.04 0.93 0.36 3h71A1 LEU 779 HD23 -0.06 0.00 -0.33 -0.04 0.89 0.45 3h71A1 SER 780 H -0.47 0.62 0.34 -0.55 8.46 8.41 3h71A1 SER 780 HA -0.21 0.11 1.13 -0.75 4.49 4.77 3h71A1 SER 780 HB2 -0.69 0.02 -0.08 -0.04 3.95 3.16 3h71A1 SER 780 HB3 -0.17 -0.04 -0.12 -0.04 3.93 3.56 3h71A1 PHE 781 H 0.01 0.65 0.42 -0.55 8.34 8.86 3h71A1 PHE 781 HA 0.02 0.43 1.18 -0.75 4.62 5.49 3h71A1 PHE 781 HB2 -0.16 -0.05 -0.10 -0.04 3.15 2.81 3h71A1 PHE 781 HB3 -0.01 0.00 0.10 -0.04 3.06 3.11 3h71A1 PHE 781 HD2 0.19 0.02 -0.21 -0.04 7.28 7.24 3h71A1 PHE 781 HE2 0.19 -0.02 -0.14 -0.04 7.38 7.37 3h71A1 PHE 781 HZ 0.14 0.00 -0.16 -0.04 7.32 7.26 3h71A1 ARG 782 H -0.46 0.53 0.37 -0.55 8.46 8.35 3h71A1 ARG 782 HA -0.16 0.19 0.71 -0.75 4.34 4.33 3h71A1 ARG 782 HB2 0.08 -0.02 -0.06 -0.04 1.90 1.86 3h71A1 ARG 782 HB3 -0.04 0.03 -0.06 -0.04 1.80 1.69 3h71A1 ARG 782 HG2 0.04 0.14 -0.33 -0.04 1.67 1.48 3h71A1 ARG 782 HG3 0.23 -0.13 -0.41 -0.04 1.67 1.33 3h71A1 ARG 782 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.00 3h71A1 ARG 782 HD3 -0.08 0.10 -0.06 -0.04 3.22 3.14 3h71A1 LYS 783 H -0.12 0.17 0.22 -0.55 8.42 8.14 3h71A1 LYS 783 HA -0.23 0.38 1.13 -0.75 4.32 4.84 3h71A1 LYS 783 HB2 -0.02 0.04 -0.03 -0.04 1.87 1.81 3h71A1 LYS 783 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.75 3h71A1 LYS 783 HG2 -0.03 -0.08 -0.16 -0.04 1.46 1.15 3h71A1 LYS 783 HG3 -0.08 0.16 0.10 -0.04 1.46 1.60 3h71A1 LYS 783 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 3h71A1 LYS 783 HD3 0.11 0.09 -0.04 -0.04 1.68 1.79 3h71A1 LYS 783 HE2 0.07 0.04 -0.04 -0.04 2.99 3.02 3h71A1 LYS 783 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 3h71A1 PHE 784 H -0.43 0.59 0.39 -0.55 8.34 8.33 3h71A1 PHE 784 HA -0.11 0.26 0.87 -0.75 4.62 4.89 3h71A1 PHE 784 HB2 -0.17 -0.01 0.20 -0.04 3.15 3.13 3h71A1 PHE 784 HB3 -0.47 0.03 -0.01 -0.04 3.06 2.57 3h71A1 PHE 784 HD2 0.03 0.02 -0.32 -0.04 7.28 6.98 3h71A1 PHE 784 HE2 -0.09 -0.01 -0.27 -0.04 7.38 6.98 3h71A1 PHE 784 HZ -0.03 0.00 -0.21 -0.04 7.32 7.05 3h71A1 ASN 785 H 0.28 0.28 0.34 -0.55 8.53 8.88 3h71A1 ASN 785 HA 0.23 0.35 1.21 -0.75 4.76 5.80 3h71A1 ASN 785 HB2 0.19 -0.04 0.26 -0.04 2.88 3.26 3h71A1 ASN 785 HB3 0.11 0.06 0.01 -0.04 2.79 2.92 3h71A1 ASN 785 HD21 0.11 0.49 0.10 -0.04 7.03 7.69 3h71A1 ASN 785 HD22 0.10 0.02 0.03 -0.04 7.74 7.85 3h71A1 TRP 786 H 0.42 0.37 0.28 -0.55 7.97 8.49 3h71A1 TRP 786 HA 0.08 0.11 0.40 -0.75 4.62 4.46 3h71A1 TRP 786 HB2 0.05 0.06 0.17 -0.04 3.23 3.46 3h71A1 TRP 786 HB3 0.02 -0.01 0.10 -0.04 3.23 3.29 3h71A1 TRP 786 HD1 -0.19 -0.01 -0.21 -0.04 7.22 6.78 3h71A1 TRP 786 HE1 -0.31 0.02 -0.09 -0.04 10.20 9.78 3h71A1 TRP 786 HE3 0.03 -0.00 -0.07 -0.04 7.59 7.51 3h71A1 TRP 786 HZ2 -0.73 0.02 -0.11 -0.04 7.44 6.58 3h71A1 TRP 786 HZ3 -0.27 0.01 -0.16 -0.04 7.13 6.67 3h71A1 TRP 786 HH2 -2.08 0.04 -0.16 -0.04 7.19 4.94 3h71A1 ASP 787 H 0.22 0.15 -0.16 -0.55 8.40 8.05 3h71A1 ASP 787 HA 0.01 0.07 0.33 -0.75 4.63 4.29 3h71A1 ASP 787 HB2 0.12 0.09 -0.33 -0.04 2.71 2.54 3h71A1 ASP 787 HB3 0.07 -0.03 -0.18 -0.04 2.70 2.51 3h71A1 PHE 788 H 0.20 0.15 -0.34 -0.55 8.34 7.79 3h71A1 PHE 788 HA -0.09 0.07 0.44 -0.75 4.62 4.29 3h71A1 PHE 788 HB2 0.02 -0.13 0.08 -0.04 3.15 3.08 3h71A1 PHE 788 HB3 0.08 0.15 0.16 -0.04 3.06 3.41 3h71A1 PHE 788 HD2 -0.27 -0.07 -0.16 -0.04 7.28 6.74 3h71A1 PHE 788 HE2 -0.40 0.01 -0.11 -0.04 7.38 6.85 3h71A1 PHE 788 HZ -0.28 0.37 -0.16 -0.04 7.32 7.21 3h71A1 LEU 789 H -0.14 0.20 -0.17 -0.55 8.37 7.71 3h71A1 LEU 789 HA -0.54 0.15 0.36 -0.75 4.35 3.57 3h71A1 LEU 789 HB2 -0.83 0.00 0.12 -0.04 1.64 0.88 3h71A1 LEU 789 HB3 -0.80 -0.04 -0.14 -0.04 1.64 0.62 3h71A1 LEU 789 HG 0.17 0.03 -0.13 -0.04 1.64 1.66 3h71A1 LEU 789 HD13 -0.31 -0.04 -0.18 -0.04 0.93 0.36 3h71A1 LEU 789 HD23 -0.25 0.02 -0.18 -0.04 0.89 0.43 3h71A1 SER 790 H -0.68 0.46 -0.05 -0.55 8.46 7.64 3h71A1 SER 790 HA -0.43 0.16 0.72 -0.75 4.49 4.19 3h71A1 SER 790 HB2 -0.18 -0.06 -0.00 -0.04 3.95 3.67 3h71A1 SER 790 HB3 -0.82 -0.04 -0.03 -0.04 3.93 2.99 3h71A1 LYS 791 H -0.26 0.38 -0.17 -0.55 8.42 7.81 3h71A1 LYS 791 HA -0.11 0.12 0.91 -0.75 4.32 4.48 3h71A1 LYS 791 HB2 -0.08 0.26 0.09 -0.04 1.87 2.09 3h71A1 LYS 791 HB3 -0.06 -0.04 -0.04 -0.04 1.79 1.61 3h71A1 LYS 791 HG2 -0.02 0.00 -0.08 -0.04 1.46 1.32 3h71A1 LYS 791 HG3 -0.05 -0.07 -0.08 -0.04 1.46 1.23 3h71A1 LYS 791 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.59 3h71A1 LYS 791 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3h71A1 LYS 791 HE2 0.04 0.01 -0.04 -0.04 2.99 2.97 3h71A1 LYS 791 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.94 3h71A1 ASP 792 H -0.08 0.10 0.12 -0.55 8.40 7.98 3h71A1 ASP 792 HA -0.15 0.18 0.63 -0.75 4.63 4.54 3h71A1 ASP 792 HB2 -0.06 -0.06 0.18 -0.04 2.71 2.73 3h71A1 ASP 792 HB3 -0.07 0.01 0.04 -0.04 2.70 2.64 3h71A1 LEU 793 H -0.13 0.29 0.08 -0.55 8.37 8.07 3h71A1 LEU 793 HA -0.03 0.08 0.21 -0.75 4.35 3.85 3h71A1 LEU 793 HB2 -0.04 0.02 0.09 -0.04 1.64 1.66 3h71A1 LEU 793 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 3h71A1 LEU 793 HG -0.17 0.16 0.08 -0.04 1.64 1.67 3h71A1 LEU 793 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 3h71A1 LEU 793 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72