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 1g2c_1_X DATA FIRST_RESID 480 DATA SEQUENCE PLVFPSDEFD ASISQVNEKI NQSLAFIRKS DELLHNVN 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 480 P HA 0.000 nan 4.420 nan 0.000 0.216 480 P C 0.000 177.308 177.300 0.013 0.000 1.155 480 P CA 0.000 63.106 63.100 0.010 0.000 0.800 480 P CB 0.000 31.706 31.700 0.010 0.000 0.726 481 L N 1.875 123.109 121.223 0.019 0.000 2.456 481 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 481 L C -0.101 176.794 176.870 0.042 0.000 1.124 481 L CA -0.222 54.634 54.840 0.027 0.000 0.880 481 L CB 0.582 42.661 42.059 0.034 0.000 1.192 481 L HN 0.166 nan 8.230 nan 0.000 0.463 482 V N 5.124 125.058 119.914 0.033 0.000 2.293 482 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 482 V C -0.064 176.061 176.094 0.051 0.000 1.021 482 V CA -0.555 61.773 62.300 0.048 0.000 0.815 482 V CB 1.019 32.856 31.823 0.023 0.000 1.025 482 V HN 0.384 nan 8.190 nan 0.000 0.448 483 F N 8.191 128.126 119.950 -0.025 0.000 2.495 483 F HA 0.392 4.919 4.527 0.000 0.000 0.365 483 F C -1.081 174.708 175.800 -0.017 0.000 1.090 483 F CA -1.726 56.252 58.000 -0.037 0.000 1.235 483 F CB 1.176 40.131 39.000 -0.074 0.000 1.119 483 F HN 0.382 nan 8.300 nan 0.000 0.562 484 P HA -0.017 nan 4.420 nan 0.000 0.235 484 P C 0.264 177.692 177.300 0.212 0.000 1.765 484 P CA 0.277 63.337 63.100 -0.068 0.000 1.034 484 P CB 0.644 32.232 31.700 -0.187 0.000 1.984 485 S N 1.463 117.371 115.700 0.346 0.000 2.387 485 S HA -0.118 4.351 4.470 -0.000 0.000 0.226 485 S C 1.456 176.200 174.600 0.240 0.000 1.026 485 S CA 1.078 59.481 58.200 0.339 0.000 0.972 485 S CB -0.297 63.027 63.200 0.208 0.000 0.814 485 S HN 0.246 nan 8.310 nan 0.000 0.477 486 D N 0.877 121.373 120.400 0.161 0.000 2.097 486 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 486 D C 2.020 178.393 176.300 0.122 0.000 0.989 486 D CA 1.013 55.083 54.000 0.116 0.000 0.827 486 D CB -0.318 40.528 40.800 0.076 0.000 0.966 486 D HN 0.483 nan 8.370 nan 0.000 0.456 487 E N 0.575 120.851 120.200 0.127 0.000 2.051 487 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 487 E C 2.145 178.823 176.600 0.130 0.000 0.991 487 E CA 0.542 57.002 56.400 0.099 0.000 0.799 487 E CB -0.396 29.349 29.700 0.076 0.000 0.748 487 E HN 0.196 nan 8.360 nan 0.000 0.449 488 F N 2.185 122.185 119.950 0.083 0.000 2.091 488 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 488 F C 2.075 177.921 175.800 0.078 0.000 1.103 488 F CA 2.059 60.125 58.000 0.110 0.000 1.228 488 F CB -0.050 39.090 39.000 0.234 0.000 0.984 488 F HN 0.051 nan 8.300 nan 0.000 0.477 489 D N -0.035 120.544 120.400 0.298 0.000 2.178 489 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 489 D C 2.275 178.616 176.300 0.069 0.000 0.980 489 D CA 1.317 55.424 54.000 0.177 0.000 0.842 489 D CB -0.411 40.473 40.800 0.141 0.000 0.948 489 D HN 0.398 nan 8.370 nan 0.000 0.472 490 A N 0.607 123.456 122.820 0.048 0.000 1.897 490 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 490 A C 2.491 180.057 177.584 -0.029 0.000 1.181 490 A CA 1.308 53.352 52.037 0.011 0.000 0.620 490 A CB -0.377 18.632 19.000 0.015 0.000 0.821 490 A HN 0.097 nan 8.150 nan 0.000 0.443 491 S N -0.047 115.609 115.700 -0.073 0.000 2.356 491 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 491 S C 1.825 176.345 174.600 -0.133 0.000 1.032 491 S CA 1.427 59.550 58.200 -0.129 0.000 1.005 491 S CB -0.480 62.584 63.200 -0.227 0.000 0.867 491 S HN 0.519 nan 8.310 nan 0.000 0.449 492 I N 1.218 121.693 120.570 -0.157 0.000 2.264 492 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 492 I C 2.395 178.488 176.117 -0.039 0.000 1.111 492 I CA 0.939 62.182 61.300 -0.095 0.000 1.382 492 I CB -0.330 37.654 38.000 -0.028 0.000 1.060 492 I HN 0.235 nan 8.210 nan 0.000 0.418 493 S N -0.091 115.596 115.700 -0.022 0.000 2.382 493 S HA -0.222 4.247 4.470 -0.000 0.000 0.228 493 S C 1.906 176.494 174.600 -0.020 0.000 1.027 493 S CA 1.217 59.410 58.200 -0.011 0.000 0.991 493 S CB -0.152 63.047 63.200 -0.002 0.000 0.823 493 S HN 0.454 nan 8.310 nan 0.000 0.469 494 Q N 0.266 120.049 119.800 -0.029 0.000 2.050 494 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 494 Q C 2.283 178.266 176.000 -0.029 0.000 0.980 494 Q CA 1.489 57.275 55.803 -0.029 0.000 0.840 494 Q CB -0.376 28.341 28.738 -0.035 0.000 0.898 494 Q HN 0.341 nan 8.270 nan 0.000 0.424 495 V N 1.997 121.888 119.914 -0.039 0.000 2.250 495 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 495 V C 1.853 177.935 176.094 -0.020 0.000 1.060 495 V CA 1.988 64.269 62.300 -0.032 0.000 1.030 495 V CB -0.612 31.186 31.823 -0.041 0.000 0.643 495 V HN 0.441 nan 8.190 nan 0.000 0.445 496 N N -0.482 118.207 118.700 -0.018 0.000 2.289 496 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 496 N C 1.896 177.396 175.510 -0.016 0.000 1.016 496 N CA 1.393 54.436 53.050 -0.013 0.000 0.872 496 N CB -0.099 38.383 38.487 -0.008 0.000 0.973 496 N HN 0.689 nan 8.380 nan 0.000 0.433 497 E N 0.788 120.976 120.200 -0.020 0.000 2.112 497 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 497 E C 1.476 178.059 176.600 -0.029 0.000 0.979 497 E CA 0.618 57.002 56.400 -0.026 0.000 0.814 497 E CB 0.286 29.971 29.700 -0.025 0.000 0.762 497 E HN -0.003 nan 8.360 nan 0.000 0.460 498 K N 0.616 121.005 120.400 -0.018 0.000 2.057 498 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 498 K C 2.117 178.714 176.600 -0.005 0.000 1.049 498 K CA 1.011 57.293 56.287 -0.008 0.000 0.931 498 K CB -0.346 32.154 32.500 0.001 0.000 0.714 498 K HN 0.316 nan 8.250 nan 0.000 0.440 499 I N 1.625 122.191 120.570 -0.007 0.000 2.226 499 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 499 I C 2.421 178.530 176.117 -0.013 0.000 1.100 499 I CA 1.040 62.339 61.300 -0.002 0.000 1.374 499 I CB -0.358 37.641 38.000 -0.002 0.000 1.057 499 I HN 0.280 nan 8.210 nan 0.000 0.413 500 N N 0.933 119.617 118.700 -0.028 0.000 2.188 500 N HA -0.254 4.486 4.740 -0.000 0.000 0.184 500 N C 1.952 177.413 175.510 -0.082 0.000 1.018 500 N CA 1.249 54.273 53.050 -0.045 0.000 0.858 500 N CB 0.030 38.489 38.487 -0.046 0.000 0.989 500 N HN 0.471 nan 8.380 nan 0.000 0.426 501 Q N 0.423 120.164 119.800 -0.099 0.000 2.084 501 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 501 Q C 1.882 177.780 176.000 -0.170 0.000 0.978 501 Q CA 1.593 57.275 55.803 -0.201 0.000 0.844 501 Q CB 0.056 28.699 28.738 -0.158 0.000 0.898 501 Q HN 0.283 nan 8.270 nan 0.000 0.426 502 S N 0.924 116.623 115.700 -0.002 0.000 2.359 502 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 502 S C 1.898 176.548 174.600 0.084 0.000 1.035 502 S CA 1.247 59.513 58.200 0.109 0.000 1.018 502 S CB -0.304 62.945 63.200 0.083 0.000 0.876 502 S HN 0.380 nan 8.310 nan 0.000 0.448 503 L N 0.988 122.224 121.223 0.022 0.000 2.131 503 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 503 L C 2.726 179.599 176.870 0.006 0.000 1.092 503 L CA 1.008 55.859 54.840 0.019 0.000 0.759 503 L CB -0.663 41.398 42.059 0.003 0.000 0.903 503 L HN 0.331 nan 8.230 nan 0.000 0.435 504 A N -0.064 122.720 122.820 -0.059 0.000 1.873 504 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 504 A C 2.126 179.698 177.584 -0.020 0.000 1.186 504 A CA 1.270 53.248 52.037 -0.098 0.000 0.616 504 A CB -0.841 18.019 19.000 -0.233 0.000 0.823 504 A HN 0.314 nan 8.150 nan 0.000 0.442 505 F N -0.149 119.799 119.950 -0.003 0.000 2.126 505 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 505 F C 2.209 178.004 175.800 -0.008 0.000 1.096 505 F CA 0.536 58.533 58.000 -0.006 0.000 1.255 505 F CB -0.079 38.917 39.000 -0.007 0.000 0.997 505 F HN 0.143 nan 8.300 nan 0.000 0.479 506 I N 0.209 120.890 120.570 0.186 0.000 2.394 506 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 506 I C 2.423 178.581 176.117 0.067 0.000 1.136 506 I CA 1.282 62.639 61.300 0.096 0.000 1.425 506 I CB -1.078 36.962 38.000 0.067 0.000 1.079 506 I HN 0.166 nan 8.210 nan 0.000 0.425 507 R N 1.381 121.920 120.500 0.065 0.000 2.081 507 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 507 R C 2.218 178.550 176.300 0.053 0.000 1.131 507 R CA 1.437 57.568 56.100 0.050 0.000 0.960 507 R CB 0.050 30.370 30.300 0.034 0.000 0.856 507 R HN 0.272 nan 8.270 nan 0.000 0.436 508 K N -0.315 120.129 120.400 0.074 0.000 2.057 508 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 508 K C 2.216 178.838 176.600 0.038 0.000 1.050 508 K CA 1.430 57.759 56.287 0.070 0.000 0.935 508 K CB -0.177 32.396 32.500 0.122 0.000 0.715 508 K HN 0.073 nan 8.250 nan 0.000 0.439 509 S N 1.469 117.190 115.700 0.034 0.000 2.353 509 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 509 S C 1.565 176.123 174.600 -0.070 0.000 1.035 509 S CA 1.733 59.925 58.200 -0.014 0.000 1.025 509 S CB -0.316 62.878 63.200 -0.010 0.000 0.902 509 S HN 0.190 nan 8.310 nan 0.000 0.440 510 D N 0.969 121.323 120.400 -0.076 0.000 2.149 510 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 510 D C 2.052 178.209 176.300 -0.239 0.000 0.990 510 D CA 1.207 55.084 54.000 -0.204 0.000 0.839 510 D CB -0.412 40.354 40.800 -0.056 0.000 0.948 510 D HN 0.661 nan 8.370 nan 0.000 0.460 511 E N 0.524 120.709 120.200 -0.026 0.000 2.038 511 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 511 E C 2.494 179.094 176.600 0.001 0.000 1.000 511 E CA 0.522 56.952 56.400 0.049 0.000 0.803 511 E CB -0.180 29.554 29.700 0.056 0.000 0.750 511 E HN 0.249 nan 8.360 nan 0.000 0.448 512 L N 0.802 122.010 121.223 -0.027 0.000 1.990 512 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 512 L C 2.618 179.456 176.870 -0.053 0.000 1.072 512 L CA 1.170 55.995 54.840 -0.026 0.000 0.755 512 L CB -0.562 41.481 42.059 -0.026 0.000 0.889 512 L HN 0.189 nan 8.230 nan 0.000 0.432 513 L N -1.129 120.014 121.223 -0.134 0.000 2.079 513 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 513 L C 2.651 179.456 176.870 -0.110 0.000 1.081 513 L CA 1.001 55.744 54.840 -0.161 0.000 0.752 513 L CB -0.816 41.088 42.059 -0.259 0.000 0.896 513 L HN 0.393 nan 8.230 nan 0.000 0.433 514 H N -0.379 118.696 119.070 0.008 0.000 2.524 514 H HA 0.008 4.564 4.556 -0.000 0.000 0.282 514 H C 1.433 176.764 175.328 0.006 0.000 1.016 514 H CA 0.705 56.757 56.048 0.007 0.000 1.270 514 H CB -0.117 29.649 29.762 0.007 0.000 1.394 514 H HN 0.419 nan 8.280 nan 0.000 0.568 515 N N 0.359 119.116 118.700 0.095 0.000 2.236 515 N HA 0.008 4.748 4.740 -0.000 0.000 0.196 515 N C 1.390 176.921 175.510 0.034 0.000 1.114 515 N CA 0.000 53.085 53.050 0.058 0.000 0.859 515 N CB 0.953 39.466 38.487 0.042 0.000 0.982 515 N HN 0.036 nan 8.380 nan 0.000 0.493 516 V N 1.705 121.635 119.914 0.026 0.000 2.188 516 V HA -0.129 3.991 4.120 -0.000 0.000 0.155 516 V C 1.383 177.488 176.094 0.018 0.000 0.838 516 V CA 0.640 62.948 62.300 0.013 0.000 1.237 516 V CB -0.354 31.470 31.823 0.001 0.000 0.748 516 V HN 0.288 nan 8.190 nan 0.000 0.446 517 N N 0.000 118.710 118.700 0.017 0.000 0.000 517 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 517 N CA 0.000 53.060 53.050 0.017 0.000 0.000 517 N CB 0.000 38.495 38.487 0.013 0.000 0.000 517 N HN 0.000 nan 8.380 nan 0.000 0.000