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_P 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 0.000 177.307 177.300 0.012 0.000 1.155 480 P CA 0.000 63.105 63.100 0.009 0.000 0.800 480 P CB 0.000 31.705 31.700 0.008 0.000 0.726 481 L N 2.644 123.878 121.223 0.018 0.000 2.326 481 L HA 0.731 5.071 4.340 0.000 0.000 0.278 481 L C -0.625 176.268 176.870 0.038 0.000 1.092 481 L CA -0.258 54.598 54.840 0.027 0.000 0.810 481 L CB 1.412 43.490 42.059 0.033 0.000 1.153 481 L HN 0.269 nan 8.230 nan 0.000 0.439 482 V N 5.072 125.013 119.914 0.044 0.000 2.932 482 V HA 0.370 4.490 4.120 0.000 0.000 0.307 482 V C -1.036 175.108 176.094 0.082 0.000 1.147 482 V CA -0.719 61.618 62.300 0.062 0.000 0.951 482 V CB 1.872 33.714 31.823 0.032 0.000 1.031 482 V HN 0.552 nan 8.190 nan 0.000 0.426 483 F N 6.091 126.030 119.950 -0.019 0.000 2.420 483 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 483 F C -1.587 174.210 175.800 -0.005 0.000 1.113 483 F CA -2.035 55.949 58.000 -0.026 0.000 1.059 483 F CB 2.182 41.144 39.000 -0.063 0.000 1.128 483 F HN 0.365 nan 8.300 nan 0.000 0.475 484 P HA 0.065 nan 4.420 nan 0.000 0.235 484 P C 0.136 177.544 177.300 0.181 0.000 1.765 484 P CA 0.326 63.382 63.100 -0.074 0.000 1.034 484 P CB 0.656 32.244 31.700 -0.187 0.000 1.984 485 S N 1.117 116.993 115.700 0.292 0.000 2.368 485 S HA -0.111 4.359 4.470 0.000 0.000 0.224 485 S C 1.466 176.208 174.600 0.237 0.000 1.029 485 S CA 1.130 59.516 58.200 0.309 0.000 0.988 485 S CB -0.178 63.138 63.200 0.194 0.000 0.838 485 S HN 0.427 nan 8.310 nan 0.000 0.462 486 D N 0.576 121.070 120.400 0.156 0.000 2.183 486 D HA -0.083 4.557 4.640 0.000 0.000 0.203 486 D C 1.997 178.367 176.300 0.118 0.000 0.969 486 D CA 0.646 54.716 54.000 0.117 0.000 0.842 486 D CB -0.147 40.698 40.800 0.075 0.000 0.957 486 D HN 0.387 nan 8.370 nan 0.000 0.484 487 E N 0.616 120.890 120.200 0.125 0.000 2.107 487 E HA -0.134 4.216 4.350 0.000 0.000 0.191 487 E C 1.985 178.654 176.600 0.115 0.000 0.982 487 E CA 0.295 56.749 56.400 0.090 0.000 0.809 487 E CB -0.306 29.431 29.700 0.062 0.000 0.756 487 E HN 0.201 nan 8.360 nan 0.000 0.459 488 F N 2.029 122.027 119.950 0.080 0.000 2.095 488 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 488 F C 1.824 177.670 175.800 0.077 0.000 1.104 488 F CA 2.067 60.132 58.000 0.108 0.000 1.232 488 F CB -0.010 39.125 39.000 0.225 0.000 0.987 488 F HN 0.028 nan 8.300 nan 0.000 0.475 489 D N 0.156 120.735 120.400 0.299 0.000 2.117 489 D HA -0.149 4.491 4.640 0.000 0.000 0.197 489 D C 2.351 178.693 176.300 0.070 0.000 0.987 489 D CA 1.416 55.526 54.000 0.182 0.000 0.829 489 D CB -0.730 40.159 40.800 0.148 0.000 0.961 489 D HN 0.336 nan 8.370 nan 0.000 0.460 490 A N 0.245 123.096 122.820 0.050 0.000 1.883 490 A HA -0.204 4.116 4.320 0.000 0.000 0.217 490 A C 2.328 179.899 177.584 -0.021 0.000 1.186 490 A CA 2.188 54.235 52.037 0.015 0.000 0.624 490 A CB -0.906 18.104 19.000 0.016 0.000 0.822 490 A HN 0.223 nan 8.150 nan 0.000 0.444 491 S N -0.687 114.976 115.700 -0.062 0.000 2.368 491 S HA -0.113 4.357 4.470 0.000 0.000 0.225 491 S C 1.893 176.417 174.600 -0.125 0.000 1.030 491 S CA 1.344 59.472 58.200 -0.119 0.000 0.999 491 S CB -0.416 62.656 63.200 -0.212 0.000 0.844 491 S HN 0.387 nan 8.310 nan 0.000 0.459 492 I N 2.265 122.757 120.570 -0.130 0.000 2.286 492 I HA -0.109 4.061 4.170 0.000 0.000 0.248 492 I C 2.644 178.745 176.117 -0.026 0.000 1.115 492 I CA 1.726 62.981 61.300 -0.075 0.000 1.392 492 I CB -1.732 36.272 38.000 0.007 0.000 1.065 492 I HN 0.490 nan 8.210 nan 0.000 0.418 493 S N 0.076 115.769 115.700 -0.012 0.000 2.406 493 S HA -0.229 4.241 4.470 0.000 0.000 0.228 493 S C 1.920 176.513 174.600 -0.011 0.000 1.020 493 S CA 0.910 59.108 58.200 -0.003 0.000 0.965 493 S CB -0.554 62.649 63.200 0.006 0.000 0.798 493 S HN 0.550 nan 8.310 nan 0.000 0.488 494 Q N 0.806 120.593 119.800 -0.022 0.000 2.167 494 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 494 Q C 1.969 177.958 176.000 -0.018 0.000 0.970 494 Q CA 1.510 57.301 55.803 -0.020 0.000 0.855 494 Q CB -0.237 28.484 28.738 -0.029 0.000 0.911 494 Q HN 0.530 nan 8.270 nan 0.000 0.438 495 V N 1.630 121.528 119.914 -0.027 0.000 2.358 495 V HA -0.230 3.891 4.120 0.000 0.000 0.246 495 V C 1.934 178.024 176.094 -0.007 0.000 1.047 495 V CA 1.768 64.056 62.300 -0.020 0.000 1.035 495 V CB -0.585 31.220 31.823 -0.031 0.000 0.658 495 V HN 0.434 nan 8.190 nan 0.000 0.452 496 N N -0.110 118.587 118.700 -0.005 0.000 2.244 496 N HA -0.132 4.608 4.740 0.000 0.000 0.183 496 N C 1.859 177.367 175.510 -0.002 0.000 1.016 496 N CA 1.049 54.099 53.050 -0.000 0.000 0.866 496 N CB -0.113 38.376 38.487 0.002 0.000 0.980 496 N HN 0.585 nan 8.380 nan 0.000 0.430 497 E N 0.694 120.892 120.200 -0.004 0.000 2.077 497 E HA -0.118 4.232 4.350 0.000 0.000 0.193 497 E C 1.580 178.180 176.600 -0.001 0.000 0.989 497 E CA 0.875 57.271 56.400 -0.007 0.000 0.800 497 E CB 0.182 29.879 29.700 -0.006 0.000 0.746 497 E HN 0.166 nan 8.360 nan 0.000 0.452 498 K N 0.453 120.858 120.400 0.009 0.000 2.148 498 K HA -0.075 4.245 4.320 0.000 0.000 0.204 498 K C 2.083 178.702 176.600 0.032 0.000 1.050 498 K CA 0.723 57.026 56.287 0.027 0.000 0.942 498 K CB -0.210 32.306 32.500 0.026 0.000 0.724 498 K HN 0.242 nan 8.250 nan 0.000 0.446 499 I N 1.616 122.197 120.570 0.019 0.000 2.315 499 I HA -0.257 3.913 4.170 0.000 0.000 0.248 499 I C 1.802 177.929 176.117 0.015 0.000 1.117 499 I CA 0.875 62.188 61.300 0.021 0.000 1.404 499 I CB -0.277 37.731 38.000 0.014 0.000 1.071 499 I HN 0.137 nan 8.210 nan 0.000 0.419 500 N N 0.748 119.448 118.700 -0.001 0.000 2.142 500 N HA -0.180 4.560 4.740 0.000 0.000 0.186 500 N C 1.844 177.327 175.510 -0.045 0.000 1.023 500 N CA 1.221 54.259 53.050 -0.020 0.000 0.852 500 N CB -0.287 38.184 38.487 -0.027 0.000 0.998 500 N HN 0.479 nan 8.380 nan 0.000 0.424 501 Q N 0.246 120.018 119.800 -0.046 0.000 2.124 501 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 501 Q C 2.065 178.048 176.000 -0.028 0.000 0.977 501 Q CA 1.122 56.854 55.803 -0.119 0.000 0.850 501 Q CB -0.178 28.538 28.738 -0.036 0.000 0.901 501 Q HN 0.248 nan 8.270 nan 0.000 0.429 502 S N 0.608 116.364 115.700 0.093 0.000 2.359 502 S HA -0.124 4.346 4.470 0.000 0.000 0.224 502 S C 1.891 176.561 174.600 0.117 0.000 1.035 502 S CA 0.958 59.255 58.200 0.162 0.000 1.018 502 S CB -0.152 63.108 63.200 0.100 0.000 0.876 502 S HN 0.291 nan 8.310 nan 0.000 0.448 503 L N 0.841 122.091 121.223 0.046 0.000 2.093 503 L HA -0.041 4.299 4.340 0.000 0.000 0.208 503 L C 2.908 179.784 176.870 0.010 0.000 1.085 503 L CA 1.095 55.952 54.840 0.029 0.000 0.755 503 L CB -0.715 41.349 42.059 0.009 0.000 0.904 503 L HN 0.395 nan 8.230 nan 0.000 0.435 504 A N 0.107 122.891 122.820 -0.060 0.000 1.877 504 A HA -0.218 4.102 4.320 0.000 0.000 0.216 504 A C 2.115 179.647 177.584 -0.087 0.000 1.186 504 A CA 1.485 53.444 52.037 -0.131 0.000 0.620 504 A CB -0.947 17.888 19.000 -0.275 0.000 0.822 504 A HN 0.323 nan 8.150 nan 0.000 0.443 505 F N -0.194 119.758 119.950 0.005 0.000 2.161 505 F HA -0.171 4.356 4.527 0.000 0.000 0.300 505 F C 2.095 177.897 175.800 0.005 0.000 1.089 505 F CA 0.599 58.601 58.000 0.004 0.000 1.282 505 F CB -0.049 38.951 39.000 0.001 0.000 1.010 505 F HN 0.153 nan 8.300 nan 0.000 0.485 506 I N -0.272 120.410 120.570 0.187 0.000 2.617 506 I HA -0.169 4.001 4.170 0.000 0.000 0.256 506 I C 2.365 178.531 176.117 0.081 0.000 1.167 506 I CA 1.066 62.431 61.300 0.109 0.000 1.469 506 I CB -1.084 36.962 38.000 0.078 0.000 1.098 506 I HN 0.139 nan 8.210 nan 0.000 0.436 507 R N 1.223 121.763 120.500 0.068 0.000 2.081 507 R HA -0.157 4.183 4.340 0.000 0.000 0.235 507 R C 2.155 178.492 176.300 0.061 0.000 1.131 507 R CA 1.222 57.352 56.100 0.050 0.000 0.960 507 R CB 0.154 30.465 30.300 0.019 0.000 0.856 507 R HN 0.204 nan 8.270 nan 0.000 0.436 508 K N -0.329 120.113 120.400 0.070 0.000 2.155 508 K HA -0.041 4.279 4.320 0.000 0.000 0.203 508 K C 2.043 178.689 176.600 0.076 0.000 1.052 508 K CA 0.957 57.289 56.287 0.075 0.000 0.948 508 K CB -0.290 32.270 32.500 0.101 0.000 0.728 508 K HN 0.062 nan 8.250 nan 0.000 0.448 509 S N 1.516 117.264 115.700 0.079 0.000 2.368 509 S HA -0.129 4.341 4.470 0.000 0.000 0.224 509 S C 1.429 176.042 174.600 0.021 0.000 1.029 509 S CA 1.265 59.493 58.200 0.047 0.000 0.988 509 S CB -0.040 63.184 63.200 0.041 0.000 0.838 509 S HN 0.168 nan 8.310 nan 0.000 0.462 510 D N 1.138 121.559 120.400 0.034 0.000 2.117 510 D HA -0.058 4.582 4.640 0.000 0.000 0.198 510 D C 2.031 178.385 176.300 0.089 0.000 0.982 510 D CA 1.022 55.033 54.000 0.020 0.000 0.828 510 D CB -0.447 40.408 40.800 0.093 0.000 0.967 510 D HN 0.580 nan 8.370 nan 0.000 0.464 511 E N 0.309 120.583 120.200 0.124 0.000 2.070 511 E HA -0.166 4.185 4.350 0.000 0.000 0.197 511 E C 2.338 178.996 176.600 0.097 0.000 1.004 511 E CA 0.677 57.157 56.400 0.132 0.000 0.805 511 E CB -0.099 29.649 29.700 0.080 0.000 0.744 511 E HN 0.280 nan 8.360 nan 0.000 0.451 512 L N 0.444 121.699 121.223 0.052 0.000 2.093 512 L HA -0.168 4.172 4.340 0.000 0.000 0.208 512 L C 2.468 179.342 176.870 0.006 0.000 1.085 512 L CA 0.722 55.581 54.840 0.031 0.000 0.755 512 L CB -0.353 41.718 42.059 0.020 0.000 0.904 512 L HN 0.188 nan 8.230 nan 0.000 0.435 513 L N -0.918 120.279 121.223 -0.043 0.000 2.131 513 L HA -0.206 4.134 4.340 0.000 0.000 0.210 513 L C 2.380 179.175 176.870 -0.124 0.000 1.092 513 L CA 0.844 55.616 54.840 -0.112 0.000 0.759 513 L CB -0.695 41.246 42.059 -0.196 0.000 0.903 513 L HN 0.385 nan 8.230 nan 0.000 0.435 514 H N -0.691 118.385 119.070 0.009 0.000 2.563 514 H HA -0.034 4.522 4.556 0.000 0.000 0.272 514 H C 1.605 176.937 175.328 0.006 0.000 1.005 514 H CA 0.465 56.517 56.048 0.007 0.000 1.171 514 H CB -0.022 29.744 29.762 0.007 0.000 1.351 514 H HN 0.385 nan 8.280 nan 0.000 0.602 515 N N 0.645 119.399 118.700 0.090 0.000 2.294 515 N HA -0.041 4.699 4.740 0.000 0.000 0.186 515 N C 0.686 176.216 175.510 0.033 0.000 1.107 515 N CA 0.068 53.153 53.050 0.058 0.000 0.884 515 N CB 0.618 39.133 38.487 0.046 0.000 1.030 515 N HN -0.089 nan 8.380 nan 0.000 0.482 516 V N 0.000 119.926 119.914 0.019 0.000 2.409 516 V HA 0.000 4.120 4.120 0.000 0.000 0.244 516 V CA 0.000 62.305 62.300 0.008 0.000 1.235 516 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556