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_N 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 0.000 177.313 177.300 0.022 0.000 1.155 480 P CA 0.000 63.110 63.100 0.016 0.000 0.800 480 P CB 0.000 31.709 31.700 0.016 0.000 0.726 481 L N 1.115 122.357 121.223 0.031 0.000 2.417 481 L HA 0.391 4.731 4.340 -0.000 0.000 0.259 481 L C -0.660 176.248 176.870 0.065 0.000 1.023 481 L CA -0.667 54.201 54.840 0.046 0.000 0.901 481 L CB 1.701 43.788 42.059 0.048 0.000 1.227 481 L HN 0.154 nan 8.230 nan 0.000 0.454 482 V N 3.684 123.631 119.914 0.055 0.000 2.348 482 V HA 0.207 4.327 4.120 -0.000 0.000 0.270 482 V C -0.004 176.135 176.094 0.074 0.000 1.037 482 V CA -0.394 61.943 62.300 0.061 0.000 0.872 482 V CB 1.055 32.893 31.823 0.025 0.000 1.002 482 V HN 0.358 nan 8.190 nan 0.000 0.464 483 F N 8.610 128.553 119.950 -0.012 0.000 2.443 483 F HA 0.420 4.947 4.527 0.000 0.000 0.353 483 F C -0.996 174.805 175.800 0.001 0.000 1.101 483 F CA -2.223 55.767 58.000 -0.016 0.000 1.226 483 F CB 1.231 40.203 39.000 -0.047 0.000 1.140 483 F HN 0.407 nan 8.300 nan 0.000 0.557 484 P HA -0.044 nan 4.420 nan 0.000 0.262 484 P C 0.935 178.136 177.300 -0.166 0.000 1.647 484 P CA 0.366 63.241 63.100 -0.374 0.000 0.865 484 P CB 0.135 31.585 31.700 -0.416 0.000 1.834 485 S N 1.454 117.186 115.700 0.054 0.000 2.434 485 S HA -0.250 4.220 4.470 -0.000 0.000 0.240 485 S C 1.668 176.374 174.600 0.177 0.000 1.052 485 S CA 1.893 60.225 58.200 0.220 0.000 1.198 485 S CB -0.613 62.698 63.200 0.186 0.000 1.124 485 S HN 0.284 nan 8.310 nan 0.000 0.426 486 D N 0.415 120.878 120.400 0.105 0.000 2.172 486 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 486 D C 2.073 178.426 176.300 0.088 0.000 0.999 486 D CA 1.204 55.256 54.000 0.086 0.000 0.856 486 D CB -0.381 40.449 40.800 0.050 0.000 0.934 486 D HN 0.524 nan 8.370 nan 0.000 0.453 487 E N 0.233 120.477 120.200 0.073 0.000 2.047 487 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 487 E C 2.168 178.821 176.600 0.088 0.000 0.987 487 E CA 0.450 56.880 56.400 0.050 0.000 0.799 487 E CB -0.469 29.238 29.700 0.013 0.000 0.752 487 E HN 0.255 nan 8.360 nan 0.000 0.449 488 F N 2.005 121.964 119.950 0.016 0.000 2.120 488 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 488 F C 1.963 177.798 175.800 0.059 0.000 1.095 488 F CA 2.060 60.095 58.000 0.060 0.000 1.249 488 F CB -0.009 39.085 39.000 0.157 0.000 0.995 488 F HN 0.048 nan 8.300 nan 0.000 0.480 489 D N 0.140 120.730 120.400 0.317 0.000 2.117 489 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 489 D C 2.345 178.697 176.300 0.087 0.000 0.987 489 D CA 1.402 55.522 54.000 0.201 0.000 0.829 489 D CB -0.673 40.217 40.800 0.150 0.000 0.961 489 D HN 0.365 nan 8.370 nan 0.000 0.460 490 A N 0.356 123.209 122.820 0.056 0.000 1.902 490 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 490 A C 2.448 180.019 177.584 -0.020 0.000 1.181 490 A CA 1.887 53.934 52.037 0.016 0.000 0.623 490 A CB -0.595 18.412 19.000 0.010 0.000 0.818 490 A HN 0.157 nan 8.150 nan 0.000 0.443 491 S N -0.309 115.352 115.700 -0.065 0.000 2.355 491 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 491 S C 1.818 176.346 174.600 -0.121 0.000 1.031 491 S CA 1.319 59.444 58.200 -0.126 0.000 0.993 491 S CB -0.443 62.614 63.200 -0.238 0.000 0.859 491 S HN 0.527 nan 8.310 nan 0.000 0.453 492 I N 2.032 122.531 120.570 -0.120 0.000 2.264 492 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 492 I C 2.623 178.732 176.117 -0.012 0.000 1.111 492 I CA 1.409 62.677 61.300 -0.054 0.000 1.382 492 I CB -0.555 37.472 38.000 0.045 0.000 1.060 492 I HN 0.394 nan 8.210 nan 0.000 0.418 493 S N 0.390 116.091 115.700 0.000 0.000 2.382 493 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 493 S C 1.867 176.464 174.600 -0.005 0.000 1.027 493 S CA 0.929 59.132 58.200 0.006 0.000 0.991 493 S CB -0.531 62.677 63.200 0.012 0.000 0.823 493 S HN 0.498 nan 8.310 nan 0.000 0.469 494 Q N 0.768 120.558 119.800 -0.017 0.000 2.061 494 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 494 Q C 2.414 178.405 176.000 -0.014 0.000 0.984 494 Q CA 1.757 57.549 55.803 -0.017 0.000 0.846 494 Q CB -0.633 28.088 28.738 -0.028 0.000 0.902 494 Q HN 0.493 nan 8.270 nan 0.000 0.421 495 V N 1.869 121.769 119.914 -0.024 0.000 2.255 495 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 495 V C 1.852 177.945 176.094 -0.002 0.000 1.051 495 V CA 1.965 64.256 62.300 -0.016 0.000 1.018 495 V CB -0.632 31.177 31.823 -0.024 0.000 0.641 495 V HN 0.432 nan 8.190 nan 0.000 0.445 496 N N -0.323 118.377 118.700 0.001 0.000 2.223 496 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 496 N C 1.903 177.414 175.510 0.002 0.000 1.016 496 N CA 1.487 54.540 53.050 0.005 0.000 0.863 496 N CB -0.200 38.292 38.487 0.008 0.000 0.983 496 N HN 0.687 nan 8.380 nan 0.000 0.429 497 E N 1.349 121.549 120.200 0.000 0.000 2.047 497 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 497 E C 1.491 178.093 176.600 0.004 0.000 0.987 497 E CA 1.000 57.398 56.400 -0.002 0.000 0.799 497 E CB 0.156 29.855 29.700 -0.002 0.000 0.752 497 E HN 0.243 nan 8.360 nan 0.000 0.449 498 K N 0.191 120.599 120.400 0.012 0.000 2.147 498 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 498 K C 2.169 178.790 176.600 0.034 0.000 1.049 498 K CA 1.272 57.576 56.287 0.029 0.000 0.936 498 K CB -0.086 32.429 32.500 0.025 0.000 0.722 498 K HN 0.260 nan 8.250 nan 0.000 0.446 499 I N 1.419 122.002 120.570 0.021 0.000 2.252 499 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 499 I C 2.455 178.581 176.117 0.015 0.000 1.102 499 I CA 0.911 62.224 61.300 0.022 0.000 1.385 499 I CB -0.368 37.641 38.000 0.015 0.000 1.064 499 I HN 0.304 nan 8.210 nan 0.000 0.414 500 N N 1.012 119.711 118.700 -0.001 0.000 2.120 500 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 500 N C 1.879 177.361 175.510 -0.048 0.000 1.024 500 N CA 1.473 54.510 53.050 -0.022 0.000 0.852 500 N CB 0.043 38.511 38.487 -0.030 0.000 1.003 500 N HN 0.449 nan 8.380 nan 0.000 0.424 501 Q N 0.284 120.058 119.800 -0.043 0.000 2.061 501 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 501 Q C 2.238 178.225 176.000 -0.022 0.000 0.984 501 Q CA 1.951 57.694 55.803 -0.101 0.000 0.846 501 Q CB -0.241 28.503 28.738 0.010 0.000 0.902 501 Q HN 0.325 nan 8.270 nan 0.000 0.421 502 S N 0.430 116.192 115.700 0.102 0.000 2.359 502 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 502 S C 1.883 176.546 174.600 0.105 0.000 1.035 502 S CA 1.089 59.387 58.200 0.162 0.000 1.018 502 S CB -0.228 63.035 63.200 0.104 0.000 0.876 502 S HN 0.342 nan 8.310 nan 0.000 0.448 503 L N 0.900 122.145 121.223 0.037 0.000 2.141 503 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 503 L C 2.980 179.844 176.870 -0.010 0.000 1.094 503 L CA 0.991 55.842 54.840 0.018 0.000 0.763 503 L CB -0.704 41.355 42.059 0.001 0.000 0.908 503 L HN 0.449 nan 8.230 nan 0.000 0.437 504 A N 0.175 122.945 122.820 -0.083 0.000 1.855 504 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 504 A C 2.077 179.586 177.584 -0.125 0.000 1.191 504 A CA 1.342 53.280 52.037 -0.165 0.000 0.613 504 A CB -0.921 17.884 19.000 -0.324 0.000 0.829 504 A HN 0.311 nan 8.150 nan 0.000 0.442 505 F N -0.053 119.901 119.950 0.007 0.000 2.250 505 F HA -0.169 4.359 4.527 0.000 0.000 0.301 505 F C 2.048 177.855 175.800 0.012 0.000 1.077 505 F CA 0.529 58.534 58.000 0.008 0.000 1.348 505 F CB -0.089 38.915 39.000 0.006 0.000 1.040 505 F HN 0.152 nan 8.300 nan 0.000 0.509 506 I N -0.098 120.577 120.570 0.175 0.000 2.617 506 I HA -0.174 3.996 4.170 -0.000 0.000 0.256 506 I C 2.418 178.586 176.117 0.086 0.000 1.167 506 I CA 1.086 62.455 61.300 0.115 0.000 1.469 506 I CB -1.058 36.991 38.000 0.083 0.000 1.098 506 I HN 0.162 nan 8.210 nan 0.000 0.436 507 R N 1.612 122.148 120.500 0.059 0.000 2.075 507 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 507 R C 2.198 178.531 176.300 0.055 0.000 1.126 507 R CA 1.352 57.475 56.100 0.038 0.000 0.963 507 R CB 0.084 30.385 30.300 0.002 0.000 0.858 507 R HN 0.235 nan 8.270 nan 0.000 0.435 508 K N -0.024 120.415 120.400 0.066 0.000 2.026 508 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 508 K C 2.215 178.871 176.600 0.092 0.000 1.048 508 K CA 1.718 58.053 56.287 0.079 0.000 0.929 508 K CB -0.310 32.256 32.500 0.111 0.000 0.713 508 K HN 0.072 nan 8.250 nan 0.000 0.439 509 S N 1.285 117.048 115.700 0.104 0.000 2.365 509 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 509 S C 1.563 176.217 174.600 0.089 0.000 1.039 509 S CA 1.815 60.066 58.200 0.084 0.000 1.033 509 S CB -0.368 62.878 63.200 0.077 0.000 0.887 509 S HN 0.199 nan 8.310 nan 0.000 0.447 510 D N 0.755 121.228 120.400 0.120 0.000 2.178 510 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 510 D C 1.962 178.441 176.300 0.299 0.000 0.974 510 D CA 1.000 55.132 54.000 0.220 0.000 0.841 510 D CB -0.446 40.482 40.800 0.214 0.000 0.953 510 D HN 0.692 nan 8.370 nan 0.000 0.478 511 E N 0.668 120.963 120.200 0.157 0.000 2.038 511 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 511 E C 2.391 179.062 176.600 0.117 0.000 1.000 511 E CA 0.642 57.115 56.400 0.121 0.000 0.803 511 E CB -0.110 29.629 29.700 0.066 0.000 0.750 511 E HN 0.179 nan 8.360 nan 0.000 0.448 512 L N 0.630 121.902 121.223 0.082 0.000 2.012 512 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 512 L C 2.684 179.572 176.870 0.030 0.000 1.073 512 L CA 1.121 55.992 54.840 0.051 0.000 0.748 512 L CB -0.389 41.693 42.059 0.039 0.000 0.891 512 L HN 0.280 nan 8.230 nan 0.000 0.431 513 L N -1.231 119.998 121.223 0.010 0.000 2.083 513 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 513 L C 2.045 178.808 176.870 -0.179 0.000 1.083 513 L CA 1.187 55.968 54.840 -0.098 0.000 0.752 513 L CB -0.656 41.305 42.059 -0.164 0.000 0.899 513 L HN 0.355 nan 8.230 nan 0.000 0.433 514 H N -1.833 117.242 119.070 0.010 0.000 2.539 514 H HA 0.003 4.559 4.556 -0.000 0.000 0.267 514 H C 1.741 177.073 175.328 0.007 0.000 0.982 514 H CA 0.364 56.416 56.048 0.008 0.000 1.146 514 H CB 0.015 29.781 29.762 0.007 0.000 1.382 514 H HN 0.343 nan 8.280 nan 0.000 0.577 515 N N 0.050 118.795 118.700 0.075 0.000 2.348 515 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 515 N C 0.229 175.752 175.510 0.021 0.000 1.094 515 N CA 0.071 53.151 53.050 0.050 0.000 0.885 515 N CB 0.684 39.197 38.487 0.044 0.000 1.065 515 N HN -0.048 nan 8.380 nan 0.000 0.472 516 V N 0.000 119.915 119.914 0.002 0.000 2.409 516 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 516 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 516 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556