REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xn6_1_B DATA FIRST_RESID 362 DATA SEQUENCE HPIIQIDRSF MLLILERSTR SILFLGKVVN PTEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 362 H HA 0.000 nan 4.556 nan 0.000 0.296 362 H C 0.000 175.323 175.328 -0.008 0.000 0.993 362 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 362 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 363 P HA 0.294 nan 4.420 nan 0.000 0.268 363 P C -0.088 177.241 177.300 0.048 0.000 1.205 363 P CA -0.116 63.019 63.100 0.058 0.000 0.771 363 P CB 0.957 32.681 31.700 0.040 0.000 0.858 364 I N 2.594 123.180 120.570 0.026 0.000 2.359 364 I HA 0.318 4.487 4.170 -0.000 0.000 0.294 364 I C 0.377 176.494 176.117 -0.000 0.000 0.987 364 I CA -0.654 60.654 61.300 0.013 0.000 1.225 364 I CB 0.955 38.960 38.000 0.009 0.000 1.366 364 I HN 0.190 nan 8.210 nan 0.000 0.466 365 I N 6.424 126.987 120.570 -0.012 0.000 2.382 365 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 365 I C -0.511 175.582 176.117 -0.040 0.000 1.002 365 I CA -0.479 60.805 61.300 -0.027 0.000 1.135 365 I CB 1.325 39.304 38.000 -0.036 0.000 1.288 365 I HN 0.515 nan 8.210 nan 0.000 0.448 366 Q N 6.857 126.634 119.800 -0.038 0.000 2.394 366 Q HA 0.491 4.831 4.340 -0.000 0.000 0.259 366 Q C -0.529 175.433 176.000 -0.063 0.000 1.021 366 Q CA -0.477 55.300 55.803 -0.044 0.000 0.805 366 Q CB 2.390 31.115 28.738 -0.022 0.000 1.226 366 Q HN 0.621 nan 8.270 nan 0.000 0.476 367 I N 3.678 124.180 120.570 -0.114 0.000 2.227 367 I HA 0.029 4.199 4.170 -0.000 0.000 0.297 367 I C 0.088 176.153 176.117 -0.087 0.000 1.173 367 I CA 0.094 61.285 61.300 -0.182 0.000 1.356 367 I CB -0.154 37.589 38.000 -0.428 0.000 1.485 367 I HN 0.559 nan 8.210 nan 0.000 0.604 368 D N 5.084 125.479 120.400 -0.008 0.000 2.599 368 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 368 D C 0.277 176.617 176.300 0.067 0.000 1.313 368 D CA -0.426 53.593 54.000 0.032 0.000 0.815 368 D CB 0.459 41.266 40.800 0.013 0.000 1.077 368 D HN 0.526 nan 8.370 nan 0.000 0.492 369 R N -2.152 118.414 120.500 0.111 0.000 2.781 369 R HA 0.603 4.942 4.340 -0.000 0.000 0.268 369 R C -0.951 175.475 176.300 0.210 0.000 1.047 369 R CA -0.868 55.305 56.100 0.121 0.000 0.925 369 R CB 0.109 30.454 30.300 0.075 0.000 1.246 369 R HN -0.191 nan 8.270 nan 0.000 0.456 370 S N 0.736 116.514 115.700 0.130 0.000 2.593 370 S HA 0.192 4.661 4.470 -0.000 0.000 0.300 370 S C -0.561 174.150 174.600 0.185 0.000 1.267 370 S CA 0.199 58.450 58.200 0.085 0.000 1.065 370 S CB -0.482 62.726 63.200 0.014 0.000 0.807 370 S HN 0.370 nan 8.310 nan 0.000 0.499 371 F N 0.113 120.065 119.950 0.004 0.000 2.613 371 F HA 0.712 5.239 4.527 -0.001 0.000 0.310 371 F C -0.763 175.042 175.800 0.008 0.000 1.085 371 F CA -1.483 56.520 58.000 0.005 0.000 0.945 371 F CB 1.067 40.070 39.000 0.004 0.000 1.298 371 F HN 0.273 nan 8.300 nan 0.000 0.455 372 M N 2.820 122.505 119.600 0.141 0.000 2.342 372 M HA 0.589 5.069 4.480 -0.000 0.000 0.332 372 M C -1.455 174.968 176.300 0.204 0.000 1.166 372 M CA -0.948 54.391 55.300 0.065 0.000 1.086 372 M CB 1.896 34.529 32.600 0.056 0.000 1.541 372 M HN 0.708 nan 8.290 nan 0.000 0.462 373 L N 3.130 124.428 121.223 0.125 0.000 2.408 373 L HA 0.688 5.027 4.340 -0.000 0.000 0.268 373 L C -2.016 174.922 176.870 0.113 0.000 0.986 373 L CA -0.405 54.538 54.840 0.171 0.000 0.820 373 L CB 1.852 44.026 42.059 0.192 0.000 1.303 373 L HN 0.549 nan 8.230 nan 0.000 0.411 374 L N 5.693 126.982 121.223 0.110 0.000 2.386 374 L HA 0.603 4.942 4.340 -0.000 0.000 0.271 374 L C -0.747 176.189 176.870 0.111 0.000 0.993 374 L CA -0.173 54.728 54.840 0.100 0.000 0.819 374 L CB 1.988 44.090 42.059 0.072 0.000 1.294 374 L HN 0.447 nan 8.230 nan 0.000 0.414 375 I N 4.088 124.747 120.570 0.148 0.000 2.355 375 I HA 0.463 4.633 4.170 -0.000 0.000 0.288 375 I C -0.830 175.361 176.117 0.124 0.000 0.999 375 I CA -0.394 61.001 61.300 0.158 0.000 1.163 375 I CB 1.178 39.335 38.000 0.262 0.000 1.316 375 I HN 0.351 nan 8.210 nan 0.000 0.454 376 L N 5.693 126.965 121.223 0.081 0.000 2.346 376 L HA 0.548 4.888 4.340 -0.000 0.000 0.274 376 L C -0.060 176.835 176.870 0.042 0.000 1.007 376 L CA -0.728 54.141 54.840 0.049 0.000 0.818 376 L CB 2.012 44.092 42.059 0.035 0.000 1.284 376 L HN 0.514 nan 8.230 nan 0.000 0.424 377 E N 2.410 122.626 120.200 0.026 0.000 2.175 377 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 377 E C 0.208 176.816 176.600 0.013 0.000 0.969 377 E CA -0.340 56.072 56.400 0.021 0.000 0.796 377 E CB 1.735 31.443 29.700 0.013 0.000 1.104 377 E HN 0.536 nan 8.360 nan 0.000 0.395 378 R N 1.445 121.953 120.500 0.013 0.000 2.062 378 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 378 R C 2.200 178.503 176.300 0.006 0.000 1.128 378 R CA 1.654 57.760 56.100 0.009 0.000 0.960 378 R CB -0.170 30.136 30.300 0.010 0.000 0.855 378 R HN 0.586 nan 8.270 nan 0.000 0.432 379 S N 0.007 115.710 115.700 0.005 0.000 2.423 379 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 379 S C 1.908 176.508 174.600 0.000 0.000 1.014 379 S CA 1.630 59.832 58.200 0.003 0.000 0.965 379 S CB -0.262 62.940 63.200 0.003 0.000 0.785 379 S HN 0.458 nan 8.310 nan 0.000 0.495 380 T N -2.046 112.507 114.554 -0.001 0.000 3.023 380 T HA 0.353 4.703 4.350 -0.000 0.000 0.253 380 T C 0.549 175.246 174.700 -0.005 0.000 1.038 380 T CA -0.261 61.836 62.100 -0.005 0.000 0.962 380 T CB -0.430 68.432 68.868 -0.009 0.000 1.018 380 T HN 0.424 nan 8.240 nan 0.000 0.521 381 R N 0.663 121.162 120.500 -0.002 0.000 3.422 381 R HA -0.124 4.215 4.340 -0.000 0.000 0.267 381 R C -0.218 176.078 176.300 -0.006 0.000 1.074 381 R CA 0.605 56.705 56.100 -0.001 0.000 0.718 381 R CB -2.523 27.776 30.300 -0.001 0.000 1.157 381 R HN 0.494 nan 8.270 nan 0.000 0.440 382 S N 0.409 116.103 115.700 -0.010 0.000 2.525 382 S HA 0.503 4.973 4.470 -0.000 0.000 0.278 382 S C 0.527 175.114 174.600 -0.022 0.000 1.234 382 S CA -0.782 57.404 58.200 -0.023 0.000 1.058 382 S CB 0.769 63.948 63.200 -0.035 0.000 0.983 382 S HN 0.299 nan 8.310 nan 0.000 0.495 383 I N 6.811 127.363 120.570 -0.030 0.000 2.347 383 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 383 I C 1.036 177.099 176.117 -0.090 0.000 1.090 383 I CA -0.157 61.126 61.300 -0.028 0.000 1.314 383 I CB 0.507 38.497 38.000 -0.016 0.000 1.423 383 I HN 0.707 nan 8.210 nan 0.000 0.503 384 L N 6.137 127.299 121.223 -0.102 0.000 2.072 384 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 384 L C -0.001 176.455 176.870 -0.689 0.000 1.079 384 L CA 1.306 55.948 54.840 -0.330 0.000 0.752 384 L CB -0.137 41.824 42.059 -0.164 0.000 0.906 384 L HN 0.383 nan 8.230 nan 0.000 0.436 385 F N -1.049 118.906 119.950 0.008 0.000 2.601 385 F HA 0.602 5.129 4.527 0.000 0.000 0.309 385 F C -0.645 175.160 175.800 0.009 0.000 1.089 385 F CA -0.874 57.130 58.000 0.007 0.000 0.940 385 F CB 2.118 41.124 39.000 0.010 0.000 1.273 385 F HN -0.370 nan 8.300 nan 0.000 0.450 386 L N 1.472 122.804 121.223 0.182 0.000 2.482 386 L HA 0.986 5.326 4.340 -0.000 0.000 0.263 386 L C -0.766 176.150 176.870 0.077 0.000 0.957 386 L CA -0.044 54.856 54.840 0.099 0.000 0.836 386 L CB 2.034 44.124 42.059 0.051 0.000 1.324 386 L HN 0.751 nan 8.230 nan 0.000 0.406 387 G N 2.664 111.490 108.800 0.042 0.000 2.600 387 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 387 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 387 G C -2.159 172.705 174.900 -0.059 0.000 1.408 387 G CA -0.780 44.317 45.100 -0.006 0.000 0.782 387 G HN 0.661 nan 8.290 nan 0.000 0.482 388 K N -0.081 120.251 120.400 -0.112 0.000 2.471 388 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 388 K C -1.385 175.042 176.600 -0.288 0.000 0.938 388 K CA -0.619 55.551 56.287 -0.194 0.000 0.796 388 K CB 2.379 34.807 32.500 -0.119 0.000 1.161 388 K HN 0.288 nan 8.250 nan 0.000 0.425 389 V N 5.514 125.093 119.914 -0.559 0.000 2.318 389 V HA 0.132 4.252 4.120 -0.000 0.000 0.271 389 V C 0.719 176.582 176.094 -0.384 0.000 1.030 389 V CA -0.474 61.492 62.300 -0.556 0.000 0.844 389 V CB 1.096 32.348 31.823 -0.950 0.000 1.015 389 V HN 0.749 nan 8.190 nan 0.000 0.460 390 V N 3.225 123.025 119.914 -0.191 0.000 2.581 390 V HA 0.189 4.309 4.120 -0.000 0.000 0.240 390 V C 0.781 176.843 176.094 -0.054 0.000 1.054 390 V CA 0.816 63.056 62.300 -0.098 0.000 1.076 390 V CB 0.043 31.826 31.823 -0.067 0.000 0.748 390 V HN 0.830 nan 8.190 nan 0.000 0.474 391 N N 0.662 119.331 118.700 -0.053 0.000 2.576 391 N HA 0.281 5.021 4.740 -0.000 0.000 0.269 391 N C -2.073 173.425 175.510 -0.020 0.000 1.058 391 N CA -1.734 51.303 53.050 -0.021 0.000 0.860 391 N CB 2.086 40.563 38.487 -0.016 0.000 1.249 391 N HN 0.028 nan 8.380 nan 0.000 0.525 392 P HA 0.015 nan 4.420 nan 0.000 0.237 392 P C 0.613 177.920 177.300 0.012 0.000 1.178 392 P CA 0.804 63.913 63.100 0.016 0.000 0.766 392 P CB 0.136 31.876 31.700 0.068 0.000 0.876 393 T N -4.249 110.310 114.554 0.008 0.000 3.092 393 T HA 0.159 4.508 4.350 -0.000 0.000 0.258 393 T C 0.482 175.182 174.700 -0.001 0.000 1.031 393 T CA -0.417 61.686 62.100 0.005 0.000 0.925 393 T CB -0.201 68.672 68.868 0.008 0.000 1.036 393 T HN 0.052 nan 8.240 nan 0.000 0.544 394 E N 1.200 121.396 120.200 -0.006 0.000 2.373 394 E HA 0.539 4.888 4.350 -0.000 0.000 0.267 394 E C 0.465 177.060 176.600 -0.009 0.000 1.032 394 E CA -0.438 55.957 56.400 -0.009 0.000 0.889 394 E CB 0.810 30.502 29.700 -0.014 0.000 0.984 394 E HN 0.524 nan 8.360 nan 0.000 0.425 395 A N 0.000 122.816 122.820 -0.007 0.000 2.254 395 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 395 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 395 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486