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 2gzd_1_D DATA FIRST_RESID 468 DATA SEQUENCE RRKDTHIREL EDYIDNLLVR VXEETPSILR VPYEP 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 468 R HA 0.000 nan 4.340 nan 0.000 0.208 468 R C 0.000 176.312 176.300 0.021 0.000 0.893 468 R CA 0.000 56.108 56.100 0.014 0.000 0.921 468 R CB 0.000 30.306 30.300 0.010 0.000 0.687 469 R N 1.804 122.316 120.500 0.019 0.000 2.189 469 R HA 0.097 4.437 4.340 -0.000 0.000 0.218 469 R C 1.108 177.439 176.300 0.051 0.000 1.074 469 R CA 1.248 57.362 56.100 0.023 0.000 0.991 469 R CB -0.007 30.296 30.300 0.004 0.000 0.883 469 R HN 0.015 nan 8.270 nan 0.000 0.457 470 K N -0.003 120.431 120.400 0.056 0.000 2.374 470 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 470 K C 0.494 177.138 176.600 0.073 0.000 1.040 470 K CA -0.058 56.288 56.287 0.098 0.000 1.085 470 K CB 0.601 33.150 32.500 0.081 0.000 0.873 470 K HN 0.150 nan 8.250 nan 0.000 0.539 471 D N 1.129 121.557 120.400 0.046 0.000 2.084 471 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 471 D C 1.627 177.948 176.300 0.034 0.000 0.985 471 D CA 1.470 55.488 54.000 0.030 0.000 0.826 471 D CB 0.043 40.856 40.800 0.022 0.000 0.978 471 D HN 0.010 nan 8.370 nan 0.000 0.456 472 T N -0.128 114.454 114.554 0.047 0.000 2.665 472 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 472 T C 1.772 176.524 174.700 0.085 0.000 1.035 472 T CA 1.219 63.352 62.100 0.055 0.000 1.151 472 T CB -0.349 68.550 68.868 0.052 0.000 0.862 472 T HN 0.333 nan 8.240 nan 0.000 0.438 473 H N 0.088 119.158 119.070 0.000 0.000 2.363 473 H HA 0.060 4.616 4.556 -0.000 0.000 0.301 473 H C 2.385 177.713 175.328 -0.000 0.000 1.074 473 H CA 1.022 57.068 56.048 -0.003 0.000 1.354 473 H CB -0.169 29.588 29.762 -0.009 0.000 1.397 473 H HN 0.317 nan 8.280 nan 0.000 0.516 474 I N 0.746 121.264 120.570 -0.086 0.000 2.151 474 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 474 I C 2.963 179.023 176.117 -0.095 0.000 1.080 474 I CA 1.286 62.517 61.300 -0.115 0.000 1.339 474 I CB -0.290 37.688 38.000 -0.036 0.000 1.039 474 I HN 0.226 nan 8.210 nan 0.000 0.409 475 R N 1.022 121.496 120.500 -0.043 0.000 2.115 475 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 475 R C 1.963 178.251 176.300 -0.019 0.000 1.100 475 R CA 1.432 57.519 56.100 -0.022 0.000 0.980 475 R CB -0.147 30.153 30.300 -0.001 0.000 0.875 475 R HN 0.425 nan 8.270 nan 0.000 0.445 476 E N 0.453 120.636 120.200 -0.027 0.000 2.038 476 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 476 E C 2.137 178.732 176.600 -0.007 0.000 1.000 476 E CA 1.510 57.911 56.400 0.002 0.000 0.803 476 E CB -0.121 29.604 29.700 0.041 0.000 0.750 476 E HN 0.262 nan 8.360 nan 0.000 0.448 477 L N 0.832 121.981 121.223 -0.123 0.000 2.043 477 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 477 L C 2.337 179.220 176.870 0.022 0.000 1.075 477 L CA 1.397 56.180 54.840 -0.095 0.000 0.752 477 L CB -0.407 41.511 42.059 -0.235 0.000 0.891 477 L HN 0.200 nan 8.230 nan 0.000 0.432 478 E N -0.230 119.966 120.200 -0.008 0.000 2.107 478 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 478 E C 1.670 178.284 176.600 0.023 0.000 0.982 478 E CA 1.166 57.570 56.400 0.007 0.000 0.809 478 E CB -0.023 29.672 29.700 -0.010 0.000 0.756 478 E HN 0.493 nan 8.360 nan 0.000 0.459 479 D N -0.061 120.358 120.400 0.032 0.000 2.183 479 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 479 D C 1.574 177.896 176.300 0.037 0.000 0.969 479 D CA 0.681 54.697 54.000 0.027 0.000 0.842 479 D CB -0.271 40.548 40.800 0.032 0.000 0.957 479 D HN 0.190 nan 8.370 nan 0.000 0.484 480 Y N 1.188 121.470 120.300 -0.029 0.000 2.114 480 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 480 Y C 2.024 177.909 175.900 -0.025 0.000 1.143 480 Y CA 1.346 59.431 58.100 -0.024 0.000 1.135 480 Y CB -0.371 38.073 38.460 -0.028 0.000 0.980 480 Y HN -0.121 nan 8.280 nan 0.000 0.499 481 I N 0.609 121.221 120.570 0.070 0.000 2.151 481 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 481 I C 1.991 178.049 176.117 -0.098 0.000 1.080 481 I CA 1.966 63.258 61.300 -0.014 0.000 1.339 481 I CB -0.506 37.520 38.000 0.044 0.000 1.039 481 I HN 0.249 nan 8.210 nan 0.000 0.409 482 D N 0.352 120.711 120.400 -0.069 0.000 2.178 482 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 482 D C 1.901 178.143 176.300 -0.097 0.000 0.980 482 D CA 1.283 55.242 54.000 -0.068 0.000 0.842 482 D CB -0.525 40.251 40.800 -0.040 0.000 0.948 482 D HN 0.487 nan 8.370 nan 0.000 0.472 483 N N -0.167 118.448 118.700 -0.141 0.000 2.171 483 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 483 N C 1.715 177.104 175.510 -0.201 0.000 1.021 483 N CA 0.140 53.097 53.050 -0.155 0.000 0.854 483 N CB 0.042 38.431 38.487 -0.162 0.000 0.994 483 N HN -0.015 nan 8.380 nan 0.000 0.426 484 L N 1.475 122.505 121.223 -0.322 0.000 1.989 484 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 484 L C 1.794 178.571 176.870 -0.154 0.000 1.071 484 L CA 1.497 56.161 54.840 -0.294 0.000 0.749 484 L CB -0.653 41.148 42.059 -0.430 0.000 0.890 484 L HN 0.204 nan 8.230 nan 0.000 0.431 485 L N -1.674 119.474 121.223 -0.124 0.000 2.079 485 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 485 L C 2.434 179.269 176.870 -0.059 0.000 1.081 485 L CA 1.042 55.837 54.840 -0.074 0.000 0.752 485 L CB -0.598 41.427 42.059 -0.057 0.000 0.896 485 L HN 0.144 nan 8.230 nan 0.000 0.433 486 V N -0.074 119.801 119.914 -0.064 0.000 2.282 486 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 486 V C 2.606 178.674 176.094 -0.044 0.000 1.057 486 V CA 1.974 64.245 62.300 -0.048 0.000 1.032 486 V CB -0.677 31.117 31.823 -0.049 0.000 0.645 486 V HN 0.445 nan 8.190 nan 0.000 0.447 487 R N -0.622 119.845 120.500 -0.056 0.000 2.081 487 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 487 R C 1.171 177.450 176.300 -0.035 0.000 1.131 487 R CA 0.661 56.734 56.100 -0.045 0.000 0.960 487 R CB -0.436 29.830 30.300 -0.056 0.000 0.856 487 R HN 0.375 nan 8.270 nan 0.000 0.436 491 E N 0.081 120.278 120.200 -0.005 0.000 2.332 491 E HA 0.126 4.476 4.350 -0.000 0.000 0.202 491 E C 0.062 176.666 176.600 0.007 0.000 0.877 491 E CA 0.786 57.185 56.400 -0.000 0.000 0.979 491 E CB 1.372 31.070 29.700 -0.002 0.000 0.969 491 E HN -0.084 nan 8.360 nan 0.000 0.495 492 T N 2.602 117.161 114.554 0.010 0.000 3.631 492 T HA 0.142 4.492 4.350 -0.000 0.000 0.256 492 T C -2.273 172.444 174.700 0.028 0.000 1.187 492 T CA -0.860 61.254 62.100 0.023 0.000 1.667 492 T CB 1.414 70.301 68.868 0.032 0.000 0.804 492 T HN -0.043 nan 8.240 nan 0.000 0.639 493 P HA -0.141 nan 4.420 nan 0.000 0.220 493 P C 1.893 179.218 177.300 0.042 0.000 1.148 493 P CA 0.942 64.055 63.100 0.023 0.000 0.803 493 P CB 0.059 31.768 31.700 0.015 0.000 0.782 494 S N 0.236 115.968 115.700 0.052 0.000 2.440 494 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 494 S C 1.903 176.592 174.600 0.148 0.000 1.010 494 S CA 0.770 59.015 58.200 0.074 0.000 0.972 494 S CB -1.426 61.806 63.200 0.053 0.000 0.774 494 S HN 0.136 nan 8.310 nan 0.000 0.501 495 I N 0.705 121.364 120.570 0.148 0.000 3.001 495 I HA 0.113 4.283 4.170 -0.000 0.000 0.268 495 I C 1.097 177.260 176.117 0.077 0.000 1.267 495 I CA 1.046 62.454 61.300 0.181 0.000 1.472 495 I CB -0.658 37.390 38.000 0.079 0.000 1.089 495 I HN 0.376 nan 8.210 nan 0.000 0.468 496 L N 0.798 122.060 121.223 0.064 0.000 2.667 496 L HA 0.239 4.579 4.340 -0.000 0.000 0.232 496 L C 1.072 177.976 176.870 0.056 0.000 1.138 496 L CA -0.258 54.602 54.840 0.033 0.000 0.921 496 L CB -0.327 41.740 42.059 0.014 0.000 1.180 496 L HN 0.090 nan 8.230 nan 0.000 0.487 497 R N 1.248 121.805 120.500 0.096 0.000 2.442 497 R HA 0.297 4.637 4.340 -0.000 0.000 0.291 497 R C -0.787 175.571 176.300 0.097 0.000 1.069 497 R CA -0.180 55.970 56.100 0.083 0.000 1.022 497 R CB 0.836 31.180 30.300 0.074 0.000 0.976 497 R HN -0.098 nan 8.270 nan 0.000 0.443 498 V N 7.524 127.475 119.914 0.062 0.000 2.383 498 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 498 V C -1.270 174.850 176.094 0.042 0.000 1.036 498 V CA -1.397 60.938 62.300 0.058 0.000 0.889 498 V CB 0.711 32.558 31.823 0.039 0.000 0.985 498 V HN 0.923 nan 8.190 nan 0.000 0.459 499 P HA 0.222 nan 4.420 nan 0.000 0.329 499 P C -1.369 176.007 177.300 0.127 0.000 1.319 499 P CA -0.333 62.809 63.100 0.070 0.000 0.742 499 P CB 0.687 32.412 31.700 0.042 0.000 1.564 500 Y N 0.146 120.446 120.300 0.001 0.000 2.328 500 Y HA 0.242 4.792 4.550 0.000 0.000 0.333 500 Y C -0.496 175.405 175.900 0.002 0.000 0.958 500 Y CA -0.909 57.192 58.100 0.002 0.000 1.167 500 Y CB 0.969 39.430 38.460 0.002 0.000 1.151 500 Y HN 0.152 nan 8.280 nan 0.000 0.470 501 E N 7.608 127.451 120.200 -0.595 0.000 2.081 501 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 501 E C -2.581 173.482 176.600 -0.894 0.000 0.986 501 E CA -1.985 54.076 56.400 -0.566 0.000 0.796 501 E CB 0.730 30.272 29.700 -0.262 0.000 1.085 501 E HN 0.524 nan 8.360 nan 0.000 0.398 502 P HA 0.000 nan 4.420 nan 0.000 0.000 502 P CA 0.000 62.829 63.100 -0.451 0.000 0.000 502 P CB 0.000 31.631 31.700 -0.116 0.000 0.000