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_R DATA FIRST_RESID 480 DATA SEQUENCE PLVFPSDEFD ASISQVNEKI NQSLAFIRKS DELLHNV 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 0.000 177.304 177.300 0.006 0.000 1.155 480 P CA 0.000 63.103 63.100 0.005 0.000 0.800 480 P CB 0.000 31.704 31.700 0.006 0.000 0.726 481 L N 1.653 122.883 121.223 0.012 0.000 2.265 481 L HA 0.621 4.962 4.340 0.000 0.000 0.288 481 L C -0.417 176.472 176.870 0.031 0.000 1.058 481 L CA -0.817 54.033 54.840 0.016 0.000 0.809 481 L CB 1.292 43.366 42.059 0.024 0.000 1.179 481 L HN 0.132 nan 8.230 nan 0.000 0.429 482 V N 4.475 124.403 119.914 0.023 0.000 2.349 482 V HA 0.238 4.358 4.120 0.000 0.000 0.284 482 V C -0.207 175.916 176.094 0.049 0.000 1.014 482 V CA -0.554 61.773 62.300 0.045 0.000 0.826 482 V CB 1.414 33.252 31.823 0.026 0.000 1.009 482 V HN 0.424 nan 8.190 nan 0.000 0.431 483 F N 7.981 127.916 119.950 -0.024 0.000 2.495 483 F HA 0.361 4.888 4.527 0.000 0.000 0.365 483 F C -1.053 174.737 175.800 -0.016 0.000 1.090 483 F CA -1.410 56.569 58.000 -0.036 0.000 1.235 483 F CB 1.213 40.169 39.000 -0.074 0.000 1.119 483 F HN 0.379 nan 8.300 nan 0.000 0.562 484 P HA 0.052 nan 4.420 nan 0.000 0.231 484 P C 0.037 177.522 177.300 0.307 0.000 1.756 484 P CA 0.227 63.367 63.100 0.066 0.000 0.990 484 P CB 0.392 32.053 31.700 -0.065 0.000 1.973 485 S N 0.668 116.581 115.700 0.355 0.000 2.368 485 S HA -0.116 4.354 4.470 0.000 0.000 0.224 485 S C 1.555 176.292 174.600 0.228 0.000 1.029 485 S CA 0.950 59.328 58.200 0.296 0.000 0.988 485 S CB -0.312 62.980 63.200 0.154 0.000 0.838 485 S HN 0.413 nan 8.310 nan 0.000 0.462 486 D N 0.906 121.400 120.400 0.156 0.000 2.123 486 D HA -0.148 4.492 4.640 0.000 0.000 0.196 486 D C 2.059 178.432 176.300 0.122 0.000 0.992 486 D CA 1.008 55.076 54.000 0.113 0.000 0.833 486 D CB -0.144 40.703 40.800 0.078 0.000 0.954 486 D HN 0.372 nan 8.370 nan 0.000 0.455 487 E N 0.390 120.672 120.200 0.137 0.000 2.072 487 E HA -0.143 4.207 4.350 0.000 0.000 0.190 487 E C 2.152 178.833 176.600 0.136 0.000 0.982 487 E CA 0.382 56.847 56.400 0.109 0.000 0.803 487 E CB -0.391 29.363 29.700 0.091 0.000 0.755 487 E HN 0.212 nan 8.360 nan 0.000 0.453 488 F N 2.205 122.209 119.950 0.090 0.000 2.069 488 F HA -0.240 4.287 4.527 0.000 0.000 0.298 488 F C 1.955 177.794 175.800 0.065 0.000 1.113 488 F CA 2.180 60.243 58.000 0.104 0.000 1.214 488 F CB -0.100 39.018 39.000 0.196 0.000 0.978 488 F HN 0.038 nan 8.300 nan 0.000 0.474 489 D N 0.146 120.724 120.400 0.297 0.000 2.149 489 D HA -0.172 4.468 4.640 0.000 0.000 0.198 489 D C 2.291 178.631 176.300 0.067 0.000 0.990 489 D CA 1.362 55.465 54.000 0.172 0.000 0.839 489 D CB -0.657 40.222 40.800 0.133 0.000 0.948 489 D HN 0.374 nan 8.370 nan 0.000 0.460 490 A N 0.309 123.159 122.820 0.050 0.000 1.898 490 A HA -0.131 4.189 4.320 0.000 0.000 0.216 490 A C 2.434 180.003 177.584 -0.024 0.000 1.181 490 A CA 1.697 53.743 52.037 0.015 0.000 0.620 490 A CB -0.462 18.549 19.000 0.018 0.000 0.819 490 A HN 0.154 nan 8.150 nan 0.000 0.442 491 S N -0.091 115.568 115.700 -0.069 0.000 2.368 491 S HA -0.073 4.397 4.470 0.000 0.000 0.224 491 S C 1.803 176.323 174.600 -0.132 0.000 1.029 491 S CA 1.174 59.299 58.200 -0.125 0.000 0.988 491 S CB -0.318 62.750 63.200 -0.220 0.000 0.838 491 S HN 0.454 nan 8.310 nan 0.000 0.462 492 I N 1.947 122.426 120.570 -0.151 0.000 2.264 492 I HA -0.118 4.052 4.170 0.000 0.000 0.248 492 I C 2.292 178.389 176.117 -0.034 0.000 1.111 492 I CA 1.196 62.443 61.300 -0.088 0.000 1.382 492 I CB -1.539 36.457 38.000 -0.007 0.000 1.060 492 I HN 0.199 nan 8.210 nan 0.000 0.418 493 S N 0.074 115.763 115.700 -0.019 0.000 2.402 493 S HA -0.180 4.291 4.470 0.000 0.000 0.229 493 S C 1.900 176.491 174.600 -0.014 0.000 1.021 493 S CA 0.995 59.191 58.200 -0.007 0.000 0.974 493 S CB -0.110 63.091 63.200 0.002 0.000 0.800 493 S HN 0.511 nan 8.310 nan 0.000 0.484 494 Q N 0.297 120.082 119.800 -0.024 0.000 2.079 494 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 494 Q C 2.293 178.281 176.000 -0.019 0.000 0.974 494 Q CA 1.260 57.050 55.803 -0.021 0.000 0.840 494 Q CB -0.325 28.396 28.738 -0.027 0.000 0.898 494 Q HN 0.348 nan 8.270 nan 0.000 0.430 495 V N 2.024 121.920 119.914 -0.030 0.000 2.231 495 V HA -0.323 3.797 4.120 0.000 0.000 0.248 495 V C 1.847 177.935 176.094 -0.009 0.000 1.054 495 V CA 1.992 64.279 62.300 -0.022 0.000 1.015 495 V CB -0.685 31.118 31.823 -0.033 0.000 0.638 495 V HN 0.429 nan 8.190 nan 0.000 0.444 496 N N -0.186 118.509 118.700 -0.009 0.000 2.258 496 N HA -0.226 4.514 4.740 0.000 0.000 0.187 496 N C 1.884 177.391 175.510 -0.004 0.000 1.012 496 N CA 1.706 54.754 53.050 -0.003 0.000 0.870 496 N CB -0.262 38.224 38.487 -0.001 0.000 0.977 496 N HN 0.728 nan 8.380 nan 0.000 0.434 497 E N 0.558 120.754 120.200 -0.006 0.000 2.216 497 E HA -0.068 4.282 4.350 0.000 0.000 0.192 497 E C 1.291 177.889 176.600 -0.003 0.000 0.988 497 E CA 0.639 57.035 56.400 -0.008 0.000 0.834 497 E CB 0.286 29.981 29.700 -0.008 0.000 0.772 497 E HN 0.036 nan 8.360 nan 0.000 0.479 498 K N 0.465 120.869 120.400 0.006 0.000 2.167 498 K HA 0.001 4.321 4.320 0.000 0.000 0.203 498 K C 2.081 178.697 176.600 0.027 0.000 1.052 498 K CA 0.561 56.862 56.287 0.023 0.000 0.956 498 K CB -0.098 32.416 32.500 0.023 0.000 0.735 498 K HN 0.300 nan 8.250 nan 0.000 0.451 499 I N 1.706 122.285 120.570 0.015 0.000 2.226 499 I HA -0.271 3.899 4.170 0.000 0.000 0.245 499 I C 2.420 178.543 176.117 0.011 0.000 1.100 499 I CA 1.005 62.315 61.300 0.017 0.000 1.374 499 I CB -0.305 37.701 38.000 0.010 0.000 1.057 499 I HN 0.280 nan 8.210 nan 0.000 0.413 500 N N 0.774 119.471 118.700 -0.004 0.000 2.142 500 N HA -0.234 4.507 4.740 0.000 0.000 0.186 500 N C 1.942 177.425 175.510 -0.046 0.000 1.023 500 N CA 1.306 54.343 53.050 -0.023 0.000 0.852 500 N CB 0.036 38.504 38.487 -0.031 0.000 0.998 500 N HN 0.429 nan 8.380 nan 0.000 0.424 501 Q N 0.307 120.080 119.800 -0.045 0.000 2.061 501 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 501 Q C 2.174 178.156 176.000 -0.031 0.000 0.984 501 Q CA 1.724 57.467 55.803 -0.100 0.000 0.846 501 Q CB -0.127 28.604 28.738 -0.012 0.000 0.902 501 Q HN 0.300 nan 8.270 nan 0.000 0.421 502 S N 0.114 115.872 115.700 0.097 0.000 2.353 502 S HA -0.143 4.327 4.470 0.000 0.000 0.222 502 S C 1.900 176.574 174.600 0.123 0.000 1.035 502 S CA 1.106 59.410 58.200 0.174 0.000 1.025 502 S CB -0.310 62.955 63.200 0.108 0.000 0.902 502 S HN 0.388 nan 8.310 nan 0.000 0.440 503 L N 1.067 122.321 121.223 0.051 0.000 2.127 503 L HA -0.094 4.246 4.340 0.000 0.000 0.211 503 L C 2.923 179.800 176.870 0.012 0.000 1.089 503 L CA 1.164 56.023 54.840 0.033 0.000 0.757 503 L CB -0.704 41.362 42.059 0.012 0.000 0.899 503 L HN 0.449 nan 8.230 nan 0.000 0.434 504 A N -0.274 122.514 122.820 -0.054 0.000 1.930 504 A HA -0.171 4.149 4.320 0.000 0.000 0.217 504 A C 2.075 179.602 177.584 -0.094 0.000 1.175 504 A CA 1.274 53.235 52.037 -0.127 0.000 0.627 504 A CB -0.734 18.109 19.000 -0.262 0.000 0.815 504 A HN 0.342 nan 8.150 nan 0.000 0.443 505 F N -0.423 119.531 119.950 0.006 0.000 2.259 505 F HA -0.084 4.444 4.527 0.000 0.000 0.298 505 F C 2.059 177.865 175.800 0.009 0.000 1.088 505 F CA 0.294 58.298 58.000 0.006 0.000 1.358 505 F CB 0.049 39.050 39.000 0.003 0.000 1.040 505 F HN 0.134 nan 8.300 nan 0.000 0.505 506 I N 0.111 120.793 120.570 0.187 0.000 2.439 506 I HA -0.200 3.970 4.170 0.000 0.000 0.251 506 I C 2.436 178.608 176.117 0.092 0.000 1.139 506 I CA 1.182 62.552 61.300 0.116 0.000 1.438 506 I CB -1.062 36.988 38.000 0.084 0.000 1.085 506 I HN 0.143 nan 8.210 nan 0.000 0.427 507 R N 1.468 122.013 120.500 0.074 0.000 2.081 507 R HA -0.172 4.168 4.340 0.000 0.000 0.235 507 R C 2.189 178.531 176.300 0.070 0.000 1.131 507 R CA 1.421 57.556 56.100 0.059 0.000 0.960 507 R CB 0.036 30.350 30.300 0.024 0.000 0.856 507 R HN 0.255 nan 8.270 nan 0.000 0.436 508 K N -0.219 120.227 120.400 0.078 0.000 2.097 508 K HA -0.092 4.228 4.320 0.000 0.000 0.205 508 K C 2.215 178.866 176.600 0.084 0.000 1.050 508 K CA 1.463 57.800 56.287 0.084 0.000 0.938 508 K CB -0.157 32.412 32.500 0.115 0.000 0.718 508 K HN 0.090 nan 8.250 nan 0.000 0.442 509 S N 1.312 117.065 115.700 0.089 0.000 2.356 509 S HA -0.178 4.292 4.470 0.000 0.000 0.223 509 S C 1.568 176.189 174.600 0.035 0.000 1.032 509 S CA 1.527 59.760 58.200 0.055 0.000 1.005 509 S CB -0.224 63.005 63.200 0.049 0.000 0.867 509 S HN 0.181 nan 8.310 nan 0.000 0.449 510 D N 0.996 121.436 120.400 0.067 0.000 2.117 510 D HA -0.083 4.557 4.640 0.000 0.000 0.197 510 D C 2.046 178.459 176.300 0.187 0.000 0.987 510 D CA 1.115 55.177 54.000 0.104 0.000 0.829 510 D CB -0.439 40.499 40.800 0.231 0.000 0.961 510 D HN 0.617 nan 8.370 nan 0.000 0.460 511 E N 0.215 120.508 120.200 0.155 0.000 2.070 511 E HA -0.179 4.171 4.350 0.000 0.000 0.197 511 E C 2.387 179.044 176.600 0.094 0.000 1.004 511 E CA 0.690 57.171 56.400 0.135 0.000 0.805 511 E CB -0.090 29.658 29.700 0.079 0.000 0.744 511 E HN 0.263 nan 8.360 nan 0.000 0.451 512 L N 0.467 121.720 121.223 0.049 0.000 2.005 512 L HA -0.212 4.128 4.340 0.000 0.000 0.207 512 L C 2.522 179.384 176.870 -0.012 0.000 1.072 512 L CA 0.947 55.800 54.840 0.021 0.000 0.744 512 L CB -0.446 41.619 42.059 0.011 0.000 0.895 512 L HN 0.174 nan 8.230 nan 0.000 0.433 513 L N -0.883 120.296 121.223 -0.072 0.000 2.043 513 L HA -0.283 4.057 4.340 0.000 0.000 0.212 513 L C 2.471 179.224 176.870 -0.195 0.000 1.075 513 L CA 1.553 56.293 54.840 -0.167 0.000 0.752 513 L CB -0.828 41.064 42.059 -0.277 0.000 0.891 513 L HN 0.372 nan 8.230 nan 0.000 0.432 514 H N -1.743 117.332 119.070 0.009 0.000 2.524 514 H HA -0.079 4.477 4.556 0.000 0.000 0.282 514 H C 2.011 177.343 175.328 0.006 0.000 1.016 514 H CA 0.994 57.047 56.048 0.007 0.000 1.270 514 H CB 0.032 29.798 29.762 0.007 0.000 1.394 514 H HN 0.377 nan 8.280 nan 0.000 0.568 515 N N 0.526 119.280 118.700 0.090 0.000 2.424 515 N HA -0.037 4.704 4.740 0.000 0.000 0.178 515 N C 0.338 175.865 175.510 0.028 0.000 1.060 515 N CA -0.105 52.978 53.050 0.056 0.000 0.901 515 N CB 0.469 38.983 38.487 0.045 0.000 0.979 515 N HN -0.027 nan 8.380 nan 0.000 0.451 516 V N 0.000 119.920 119.914 0.010 0.000 2.409 516 V HA 0.000 4.120 4.120 0.000 0.000 0.244 516 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 516 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556