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 1svf_1_B DATA FIRST_RESID 440 DATA SEQUENCE QILSIDPLDI SQNLAAVNKS LSDALQHLAQ SDTYLSAI 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 440 Q HA 0.000 nan 4.340 nan 0.000 0.214 440 Q C 0.000 176.000 176.000 0.000 0.000 1.003 440 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 440 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 441 I N -2.289 118.281 120.570 0.000 0.000 3.074 441 I HA 0.646 4.816 4.170 0.000 0.000 0.310 441 I C -1.283 174.834 176.117 0.000 0.000 1.153 441 I CA -1.394 59.906 61.300 0.000 0.000 0.993 441 I CB 1.353 39.353 38.000 0.000 0.000 1.237 441 I HN 0.471 nan 8.210 nan 0.000 0.443 442 L N 3.181 124.404 121.223 0.000 0.000 2.367 442 L HA 0.387 4.727 4.340 0.000 0.000 0.275 442 L C 0.647 177.517 176.870 0.000 0.000 1.129 442 L CA 0.722 55.562 54.840 0.000 0.000 0.839 442 L CB 0.971 43.030 42.059 0.000 0.000 1.133 442 L HN 0.915 nan 8.230 nan 0.000 0.453 443 S N 4.971 120.671 115.700 0.000 0.000 2.614 443 S HA 0.532 5.002 4.470 0.000 0.000 0.265 443 S C -0.038 174.562 174.600 0.000 0.000 1.303 443 S CA -0.661 57.539 58.200 0.000 0.000 1.000 443 S CB 0.663 63.863 63.200 0.000 0.000 0.935 443 S HN 0.465 nan 8.310 nan 0.000 0.551 444 I N 1.509 122.079 120.570 0.000 0.000 2.359 444 I HA 0.240 4.410 4.170 0.000 0.000 0.284 444 I C -0.315 175.803 176.117 0.000 0.000 1.018 444 I CA -0.661 60.639 61.300 0.000 0.000 1.173 444 I CB 1.181 39.181 38.000 0.000 0.000 1.326 444 I HN 0.584 nan 8.210 nan 0.000 0.462 445 D N 8.348 128.748 120.400 0.000 0.000 2.450 445 D HA 0.144 4.784 4.640 0.000 0.000 0.247 445 D C -2.049 174.251 176.300 0.000 0.000 1.162 445 D CA -0.757 53.243 54.000 0.000 0.000 0.879 445 D CB 0.922 41.722 40.800 0.000 0.000 1.163 445 D HN 0.223 nan 8.370 nan 0.000 0.472 446 P HA 0.080 nan 4.420 nan 0.000 0.267 446 P C -0.349 176.951 177.300 0.000 0.000 1.205 446 P CA -0.589 62.511 63.100 0.000 0.000 0.765 446 P CB 0.462 32.162 31.700 0.000 0.000 0.828 447 L N 3.431 124.654 121.223 0.000 0.000 2.455 447 L HA 0.234 4.574 4.340 0.000 0.000 0.272 447 L C -0.105 176.766 176.870 0.001 0.000 1.174 447 L CA 0.642 55.482 54.840 0.001 0.000 0.869 447 L CB -0.038 42.021 42.059 0.001 0.000 1.130 447 L HN 0.271 nan 8.230 nan 0.000 0.474 448 D N 4.866 125.266 120.400 0.001 0.000 2.421 448 D HA 0.265 4.905 4.640 0.000 0.000 0.254 448 D C 0.093 176.393 176.300 0.001 0.000 1.238 448 D CA -0.265 53.735 54.000 0.001 0.000 0.919 448 D CB 0.545 41.345 40.800 0.001 0.000 1.152 448 D HN 0.540 nan 8.370 nan 0.000 0.552 449 I N 0.962 121.533 120.570 0.001 0.000 3.856 449 I HA 0.211 4.381 4.170 0.000 0.000 0.330 449 I C 1.342 177.459 176.117 0.001 0.000 1.546 449 I CA -0.417 60.884 61.300 0.001 0.000 1.132 449 I CB 0.411 38.412 38.000 0.001 0.000 1.157 449 I HN 0.151 nan 8.210 nan 0.000 0.440 450 S N 0.816 116.516 115.700 0.001 0.000 2.383 450 S HA -0.235 4.235 4.470 0.000 0.000 0.229 450 S C 1.798 176.399 174.600 0.000 0.000 1.030 450 S CA 1.364 59.565 58.200 0.000 0.000 1.002 450 S CB -0.520 62.680 63.200 0.000 0.000 0.829 450 S HN 0.688 nan 8.310 nan 0.000 0.467 451 Q N 1.058 120.859 119.800 0.001 0.000 2.079 451 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 451 Q C 2.043 178.044 176.000 0.001 0.000 0.974 451 Q CA 1.202 57.006 55.803 0.001 0.000 0.840 451 Q CB -0.289 28.450 28.738 0.001 0.000 0.898 451 Q HN 0.585 nan 8.270 nan 0.000 0.430 452 N N 0.797 119.498 118.700 0.002 0.000 2.120 452 N HA -0.120 4.620 4.740 0.000 0.000 0.188 452 N C 1.902 177.413 175.510 0.002 0.000 1.024 452 N CA 1.023 54.074 53.050 0.002 0.000 0.852 452 N CB -0.205 38.283 38.487 0.002 0.000 1.003 452 N HN 0.221 nan 8.380 nan 0.000 0.424 453 L N 0.762 121.986 121.223 0.001 0.000 2.083 453 L HA -0.096 4.244 4.340 0.000 0.000 0.209 453 L C 2.457 179.328 176.870 0.001 0.000 1.083 453 L CA 1.009 55.850 54.840 0.001 0.000 0.752 453 L CB -0.487 41.573 42.059 0.001 0.000 0.899 453 L HN 0.110 nan 8.230 nan 0.000 0.433 454 A N 0.104 122.924 122.820 0.000 0.000 1.902 454 A HA -0.146 4.174 4.320 0.000 0.000 0.217 454 A C 2.543 180.126 177.584 -0.000 0.000 1.181 454 A CA 1.651 53.687 52.037 -0.001 0.000 0.623 454 A CB -0.635 18.364 19.000 -0.001 0.000 0.818 454 A HN 0.392 nan 8.150 nan 0.000 0.443 455 A N -0.551 122.270 122.820 0.001 0.000 1.933 455 A HA 0.018 4.338 4.320 0.000 0.000 0.218 455 A C 2.222 179.807 177.584 0.003 0.000 1.175 455 A CA 1.713 53.752 52.037 0.002 0.000 0.628 455 A CB -0.885 18.117 19.000 0.004 0.000 0.814 455 A HN 0.362 nan 8.150 nan 0.000 0.444 456 V N 1.149 121.064 119.914 0.003 0.000 2.255 456 V HA -0.282 3.838 4.120 0.000 0.000 0.247 456 V C 2.276 178.371 176.094 0.002 0.000 1.051 456 V CA 2.199 64.501 62.300 0.003 0.000 1.018 456 V CB -0.915 30.910 31.823 0.003 0.000 0.641 456 V HN 0.575 nan 8.190 nan 0.000 0.445 457 N N 0.082 118.782 118.700 -0.000 0.000 2.223 457 N HA -0.179 4.561 4.740 0.000 0.000 0.185 457 N C 1.844 177.350 175.510 -0.006 0.000 1.016 457 N CA 1.392 54.440 53.050 -0.003 0.000 0.863 457 N CB -0.291 38.194 38.487 -0.003 0.000 0.983 457 N HN 0.544 nan 8.380 nan 0.000 0.429 458 K N 0.775 121.172 120.400 -0.006 0.000 2.062 458 K HA 0.060 4.380 4.320 0.000 0.000 0.205 458 K C 1.942 178.535 176.600 -0.011 0.000 1.051 458 K CA 0.962 57.243 56.287 -0.010 0.000 0.941 458 K CB 0.103 32.598 32.500 -0.007 0.000 0.719 458 K HN -0.067 nan 8.250 nan 0.000 0.440 459 S N 1.289 116.988 115.700 -0.002 0.000 2.382 459 S HA -0.059 4.411 4.470 0.000 0.000 0.228 459 S C 1.793 176.396 174.600 0.004 0.000 1.027 459 S CA 1.014 59.217 58.200 0.005 0.000 0.991 459 S CB -0.160 63.048 63.200 0.014 0.000 0.823 459 S HN 0.269 nan 8.310 nan 0.000 0.469 460 L N 0.763 121.987 121.223 0.001 0.000 2.141 460 L HA -0.056 4.284 4.340 0.000 0.000 0.209 460 L C 2.667 179.531 176.870 -0.010 0.000 1.094 460 L CA 1.014 55.855 54.840 0.002 0.000 0.763 460 L CB -0.572 41.488 42.059 0.002 0.000 0.908 460 L HN 0.330 nan 8.230 nan 0.000 0.437 461 S N -0.183 115.505 115.700 -0.020 0.000 2.368 461 S HA -0.185 4.285 4.470 0.000 0.000 0.224 461 S C 1.599 176.159 174.600 -0.066 0.000 1.029 461 S CA 1.451 59.630 58.200 -0.035 0.000 0.988 461 S CB -0.144 63.036 63.200 -0.033 0.000 0.838 461 S HN 0.392 nan 8.310 nan 0.000 0.462 462 D N 1.481 121.833 120.400 -0.079 0.000 2.144 462 D HA 0.003 4.643 4.640 0.000 0.000 0.199 462 D C 2.196 178.390 176.300 -0.177 0.000 0.984 462 D CA 1.242 55.140 54.000 -0.170 0.000 0.834 462 D CB -0.632 40.099 40.800 -0.115 0.000 0.955 462 D HN 0.491 nan 8.370 nan 0.000 0.465 463 A N 0.797 123.602 122.820 -0.026 0.000 1.877 463 A HA -0.122 4.198 4.320 0.000 0.000 0.216 463 A C 2.392 179.998 177.584 0.035 0.000 1.186 463 A CA 0.917 52.987 52.037 0.056 0.000 0.620 463 A CB -0.805 18.226 19.000 0.053 0.000 0.822 463 A HN 0.206 nan 8.150 nan 0.000 0.443 464 L N -0.757 120.464 121.223 -0.003 0.000 2.083 464 L HA -0.243 4.097 4.340 0.000 0.000 0.209 464 L C 2.896 179.759 176.870 -0.012 0.000 1.083 464 L CA 1.778 56.618 54.840 -0.000 0.000 0.752 464 L CB -0.526 41.527 42.059 -0.010 0.000 0.899 464 L HN 0.651 nan 8.230 nan 0.000 0.433 465 Q N -0.188 119.572 119.800 -0.067 0.000 2.084 465 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 465 Q C 2.076 178.059 176.000 -0.027 0.000 0.978 465 Q CA 1.765 57.514 55.803 -0.088 0.000 0.844 465 Q CB -0.101 28.529 28.738 -0.179 0.000 0.898 465 Q HN 0.580 nan 8.270 nan 0.000 0.426 466 H N -0.168 118.913 119.070 0.019 0.000 2.387 466 H HA -0.075 4.481 4.556 0.000 0.000 0.299 466 H C 2.090 177.440 175.328 0.036 0.000 1.090 466 H CA 1.264 57.331 56.048 0.032 0.000 1.332 466 H CB 0.155 29.935 29.762 0.030 0.000 1.386 466 H HN 0.237 nan 8.280 nan 0.000 0.516 467 L N 0.019 121.330 121.223 0.145 0.000 2.093 467 L HA -0.148 4.192 4.340 0.000 0.000 0.208 467 L C 2.789 179.700 176.870 0.068 0.000 1.085 467 L CA 0.686 55.581 54.840 0.091 0.000 0.755 467 L CB -0.391 41.704 42.059 0.061 0.000 0.904 467 L HN 0.350 nan 8.230 nan 0.000 0.435 468 A N -0.371 122.478 122.820 0.049 0.000 1.898 468 A HA -0.231 4.089 4.320 0.000 0.000 0.216 468 A C 2.209 179.804 177.584 0.019 0.000 1.181 468 A CA 1.394 53.444 52.037 0.022 0.000 0.620 468 A CB -0.377 18.624 19.000 0.002 0.000 0.819 468 A HN 0.467 nan 8.150 nan 0.000 0.442 469 Q N -0.812 119.017 119.800 0.048 0.000 2.119 469 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 469 Q C 2.426 178.482 176.000 0.093 0.000 0.972 469 Q CA 1.484 57.307 55.803 0.033 0.000 0.847 469 Q CB -0.253 28.556 28.738 0.118 0.000 0.903 469 Q HN 0.663 nan 8.270 nan 0.000 0.433 470 S N 0.904 116.699 115.700 0.158 0.000 2.356 470 S HA -0.182 4.288 4.470 0.000 0.000 0.223 470 S C 1.425 176.111 174.600 0.144 0.000 1.032 470 S CA 1.479 59.797 58.200 0.196 0.000 1.005 470 S CB -0.210 63.063 63.200 0.122 0.000 0.867 470 S HN 0.296 nan 8.310 nan 0.000 0.449 471 D N 0.539 120.983 120.400 0.075 0.000 2.178 471 D HA -0.051 4.589 4.640 0.000 0.000 0.201 471 D C 1.974 178.286 176.300 0.021 0.000 0.980 471 D CA 1.329 55.356 54.000 0.045 0.000 0.842 471 D CB -0.738 40.076 40.800 0.024 0.000 0.948 471 D HN 0.426 nan 8.370 nan 0.000 0.472 472 T N 0.213 114.749 114.554 -0.030 0.000 2.777 472 T HA -0.156 4.195 4.350 0.000 0.000 0.266 472 T C 1.744 176.381 174.700 -0.106 0.000 1.040 472 T CA 0.831 62.864 62.100 -0.112 0.000 1.141 472 T CB -0.332 68.400 68.868 -0.228 0.000 0.868 472 T HN 0.170 nan 8.240 nan 0.000 0.444 473 Y N 1.285 121.591 120.300 0.010 0.000 2.200 473 Y HA 0.062 4.612 4.550 0.000 0.000 0.290 473 Y C 2.199 178.102 175.900 0.005 0.000 1.137 473 Y CA 0.447 58.551 58.100 0.007 0.000 1.163 473 Y CB -0.654 37.810 38.460 0.006 0.000 0.988 473 Y HN 0.148 nan 8.280 nan 0.000 0.518 474 L N -1.331 119.987 121.223 0.159 0.000 2.083 474 L HA -0.225 4.115 4.340 0.000 0.000 0.209 474 L C 2.232 179.136 176.870 0.058 0.000 1.083 474 L CA 1.382 56.276 54.840 0.091 0.000 0.752 474 L CB -0.629 41.470 42.059 0.066 0.000 0.899 474 L HN 0.076 nan 8.230 nan 0.000 0.433 475 S N -0.089 115.636 115.700 0.041 0.000 2.481 475 S HA -0.029 4.441 4.470 0.000 0.000 0.231 475 S C 1.948 176.561 174.600 0.022 0.000 0.996 475 S CA 0.853 59.065 58.200 0.021 0.000 0.942 475 S CB -0.088 63.114 63.200 0.002 0.000 0.768 475 S HN 0.467 nan 8.310 nan 0.000 0.520 476 A N 0.507 123.350 122.820 0.038 0.000 2.235 476 A HA 0.290 4.610 4.320 0.000 0.000 0.208 476 A C 0.823 178.432 177.584 0.042 0.000 1.172 476 A CA 0.284 52.345 52.037 0.041 0.000 0.786 476 A CB -0.269 18.774 19.000 0.070 0.000 0.804 476 A HN 0.415 nan 8.150 nan 0.000 0.479 477 I N 0.000 120.594 120.570 0.040 0.000 0.000 477 I HA 0.000 4.170 4.170 0.000 0.000 0.000 477 I CA 0.000 61.319 61.300 0.031 0.000 0.000 477 I CB 0.000 38.020 38.000 0.033 0.000 0.000 477 I HN 0.000 nan 8.210 nan 0.000 0.000