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 2hld_1_I DATA FIRST_RESID 8 DATA SEQUENCE ISYAAYLNVA AQAIRSXXXT ELQTASVLNR SQTDAFYTQY KNXXXASEPT DATA SEQUENCE PITK 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.145 176.117 0.046 0.000 1.063 8 I CA 0.000 61.320 61.300 0.033 0.000 1.566 8 I CB 0.000 38.027 38.000 0.046 0.000 1.214 9 S N 2.736 118.467 115.700 0.053 0.000 2.707 9 S HA 0.591 5.061 4.470 0.001 0.000 0.276 9 S C 0.922 175.608 174.600 0.143 0.000 1.179 9 S CA 0.399 58.647 58.200 0.079 0.000 0.992 9 S CB 0.969 64.206 63.200 0.061 0.000 1.030 9 S HN 1.895 nan 8.310 nan 0.000 0.554 10 Y N 0.878 121.201 120.300 0.038 0.000 2.274 10 Y HA 0.011 4.562 4.550 0.001 0.000 0.290 10 Y C 2.276 178.287 175.900 0.185 0.000 1.145 10 Y CA 1.549 59.701 58.100 0.087 0.000 1.203 10 Y CB -0.800 37.673 38.460 0.022 0.000 0.984 10 Y HN 0.769 nan 8.280 nan 0.000 0.533 11 A N -0.456 122.383 122.820 0.032 0.000 2.081 11 A HA 0.253 4.574 4.320 0.001 0.000 0.214 11 A C 2.264 179.812 177.584 -0.061 0.000 1.158 11 A CA 0.841 52.834 52.037 -0.072 0.000 0.724 11 A CB -0.973 18.027 19.000 0.000 0.000 0.826 11 A HN 0.493 nan 8.150 nan 0.000 0.463 12 A N -0.741 122.077 122.820 -0.002 0.000 1.897 12 A HA -0.002 4.319 4.320 0.001 0.000 0.215 12 A C 2.069 179.652 177.584 -0.002 0.000 1.181 12 A CA 1.467 53.500 52.037 -0.006 0.000 0.620 12 A CB -0.840 18.168 19.000 0.014 0.000 0.821 12 A HN 0.794 nan 8.150 nan 0.000 0.443 13 Y N 0.548 120.790 120.300 -0.097 0.000 2.097 13 Y HA -0.180 4.371 4.550 0.001 0.000 0.282 13 Y C 1.865 177.674 175.900 -0.153 0.000 1.152 13 Y CA 1.867 59.906 58.100 -0.101 0.000 1.136 13 Y CB -0.490 37.930 38.460 -0.066 0.000 0.975 13 Y HN 0.164 nan 8.280 nan 0.000 0.498 14 L N 1.151 122.112 121.223 -0.437 0.000 2.127 14 L HA -0.277 4.063 4.340 0.001 0.000 0.211 14 L C 2.616 179.288 176.870 -0.330 0.000 1.089 14 L CA 1.820 56.346 54.840 -0.522 0.000 0.757 14 L CB -0.833 40.974 42.059 -0.420 0.000 0.899 14 L HN 0.558 nan 8.230 nan 0.000 0.434 15 N N 0.183 118.753 118.700 -0.218 0.000 2.058 15 N HA -0.180 4.561 4.740 0.001 0.000 0.191 15 N C 1.830 177.250 175.510 -0.150 0.000 1.037 15 N CA 1.676 54.637 53.050 -0.148 0.000 0.848 15 N CB 0.056 38.484 38.487 -0.098 0.000 1.021 15 N HN 0.091 nan 8.380 nan 0.000 0.422 16 V N 1.643 121.462 119.914 -0.159 0.000 2.392 16 V HA -0.189 3.932 4.120 0.001 0.000 0.249 16 V C 2.495 178.487 176.094 -0.169 0.000 1.059 16 V CA 1.914 64.132 62.300 -0.137 0.000 1.051 16 V CB -0.854 30.907 31.823 -0.103 0.000 0.658 16 V HN 0.504 nan 8.190 nan 0.000 0.455 17 A N -0.905 121.753 122.820 -0.271 0.000 2.168 17 A HA 0.175 4.496 4.320 0.001 0.000 0.215 17 A C 2.154 179.629 177.584 -0.181 0.000 1.152 17 A CA 1.494 53.374 52.037 -0.262 0.000 0.716 17 A CB -0.321 18.424 19.000 -0.425 0.000 0.794 17 A HN 0.570 nan 8.150 nan 0.000 0.465 18 A N -1.757 120.964 122.820 -0.164 0.000 2.169 18 A HA 0.124 4.445 4.320 0.001 0.000 0.210 18 A C 1.931 179.463 177.584 -0.087 0.000 1.168 18 A CA 0.852 52.820 52.037 -0.115 0.000 0.813 18 A CB -0.113 18.820 19.000 -0.111 0.000 0.861 18 A HN 0.479 nan 8.150 nan 0.000 0.481 19 Q N -0.802 118.944 119.800 -0.089 0.000 2.376 19 Q HA 0.141 4.482 4.340 0.001 0.000 0.206 19 Q C 2.039 178.005 176.000 -0.057 0.000 0.921 19 Q CA 0.780 56.544 55.803 -0.066 0.000 0.911 19 Q CB 0.063 28.764 28.738 -0.062 0.000 1.032 19 Q HN 0.605 nan 8.270 nan 0.000 0.510 20 A N 1.237 124.018 122.820 -0.066 0.000 1.832 20 A HA -0.107 4.213 4.320 0.001 0.000 0.214 20 A C 2.271 179.826 177.584 -0.047 0.000 1.204 20 A CA 1.600 53.605 52.037 -0.053 0.000 0.606 20 A CB -1.402 17.563 19.000 -0.058 0.000 0.849 20 A HN 0.397 nan 8.150 nan 0.000 0.445 21 I N -0.408 120.129 120.570 -0.055 0.000 3.055 21 I HA 0.098 4.268 4.170 0.001 0.000 0.277 21 I C 2.459 178.552 176.117 -0.040 0.000 1.306 21 I CA 2.523 63.795 61.300 -0.046 0.000 1.426 21 I CB -2.699 35.270 38.000 -0.052 0.000 1.081 21 I HN 0.702 nan 8.210 nan 0.000 0.502 22 R N 0.311 120.786 120.500 -0.041 0.000 1.981 22 R HA 0.628 4.969 4.340 0.001 0.000 0.207 22 R C 2.138 178.422 176.300 -0.028 0.000 1.375 22 R CA 1.234 57.315 56.100 -0.033 0.000 1.068 22 R CB -1.345 28.934 30.300 -0.035 0.000 0.890 22 R HN 1.374 nan 8.270 nan 0.000 0.481 28 E N 1.263 121.459 120.200 -0.006 0.000 2.372 28 E HA 0.390 4.741 4.350 0.001 0.000 0.201 28 E C 1.580 178.176 176.600 -0.006 0.000 0.938 28 E CA -0.052 56.345 56.400 -0.005 0.000 0.944 28 E CB -0.058 29.639 29.700 -0.005 0.000 0.937 28 E HN 0.262 nan 8.360 nan 0.000 0.495 29 L N 0.959 122.178 121.223 -0.007 0.000 2.492 29 L HA 0.063 4.404 4.340 0.001 0.000 0.223 29 L C 1.138 178.002 176.870 -0.009 0.000 1.132 29 L CA 0.465 55.300 54.840 -0.008 0.000 0.850 29 L CB 0.057 42.111 42.059 -0.008 0.000 0.966 29 L HN 0.098 nan 8.230 nan 0.000 0.454 30 Q N 0.633 120.427 119.800 -0.009 0.000 3.207 30 Q HA 0.074 4.415 4.340 0.001 0.000 0.335 30 Q C 0.718 176.713 176.000 -0.009 0.000 1.374 30 Q CA -0.203 55.594 55.803 -0.010 0.000 1.023 30 Q CB 0.321 29.053 28.738 -0.011 0.000 1.576 30 Q HN 0.218 nan 8.270 nan 0.000 0.515 31 T N -1.021 113.528 114.554 -0.008 0.000 2.600 31 T HA -0.003 4.348 4.350 0.001 0.000 0.369 31 T C 1.386 176.082 174.700 -0.007 0.000 1.055 31 T CA 0.717 62.813 62.100 -0.007 0.000 1.051 31 T CB 0.651 69.515 68.868 -0.006 0.000 1.106 31 T HN 0.495 nan 8.240 nan 0.000 0.524 32 A N 0.507 123.324 122.820 -0.006 0.000 1.872 32 A HA 0.051 4.371 4.320 0.001 0.000 0.214 32 A C 2.637 180.217 177.584 -0.006 0.000 1.187 32 A CA 1.948 53.983 52.037 -0.005 0.000 0.614 32 A CB -1.229 17.770 19.000 -0.003 0.000 0.826 32 A HN 1.117 nan 8.150 nan 0.000 0.442 33 S N -0.633 115.063 115.700 -0.006 0.000 2.595 33 S HA 0.014 4.485 4.470 0.001 0.000 0.235 33 S C 1.430 176.024 174.600 -0.010 0.000 0.974 33 S CA 1.041 59.237 58.200 -0.007 0.000 0.942 33 S CB -0.255 62.941 63.200 -0.007 0.000 0.766 33 S HN 0.198 nan 8.310 nan 0.000 0.536 34 V N 1.107 121.014 119.914 -0.011 0.000 2.436 34 V HA 0.055 4.176 4.120 0.001 0.000 0.240 34 V C 3.123 179.208 176.094 -0.015 0.000 1.040 34 V CA 1.419 63.710 62.300 -0.014 0.000 1.052 34 V CB -0.789 31.025 31.823 -0.015 0.000 0.707 34 V HN 0.627 nan 8.190 nan 0.000 0.469 35 L N -0.383 120.832 121.223 -0.012 0.000 2.265 35 L HA -0.136 4.205 4.340 0.001 0.000 0.215 35 L C 2.040 178.903 176.870 -0.012 0.000 1.117 35 L CA 2.701 57.534 54.840 -0.012 0.000 0.782 35 L CB -1.660 40.394 42.059 -0.009 0.000 0.914 35 L HN 0.476 nan 8.230 nan 0.000 0.441 36 N N -0.534 118.159 118.700 -0.010 0.000 2.251 36 N HA -0.096 4.644 4.740 0.001 0.000 0.181 36 N C 1.929 177.431 175.510 -0.013 0.000 1.019 36 N CA 1.153 54.197 53.050 -0.009 0.000 0.862 36 N CB -0.360 38.124 38.487 -0.006 0.000 0.992 36 N HN 0.711 nan 8.380 nan 0.000 0.429 37 R N 0.351 120.842 120.500 -0.015 0.000 2.303 37 R HA 0.075 4.416 4.340 0.001 0.000 0.225 37 R C 0.344 176.629 176.300 -0.025 0.000 1.114 37 R CA 1.063 57.152 56.100 -0.020 0.000 1.007 37 R CB -0.077 30.211 30.300 -0.021 0.000 0.861 37 R HN -0.026 nan 8.270 nan 0.000 0.471 38 S N -0.501 115.185 115.700 -0.024 0.000 2.568 38 S HA 0.155 4.625 4.470 0.001 0.000 0.232 38 S C -0.061 174.524 174.600 -0.026 0.000 0.975 38 S CA 0.321 58.505 58.200 -0.028 0.000 0.949 38 S CB 1.200 64.383 63.200 -0.027 0.000 0.829 38 S HN 0.554 nan 8.310 nan 0.000 0.479 39 Q N 0.525 120.312 119.800 -0.022 0.000 2.304 39 Q HA 0.732 5.073 4.340 0.001 0.000 0.270 39 Q C -0.562 175.426 176.000 -0.020 0.000 1.035 39 Q CA -0.396 55.395 55.803 -0.020 0.000 0.781 39 Q CB 1.046 29.777 28.738 -0.012 0.000 1.261 39 Q HN 0.367 nan 8.270 nan 0.000 0.444 40 T N 0.411 114.947 114.554 -0.031 0.000 2.921 40 T HA 0.578 4.929 4.350 0.001 0.000 0.297 40 T C -0.460 174.211 174.700 -0.050 0.000 1.013 40 T CA -0.550 61.529 62.100 -0.034 0.000 0.990 40 T CB 0.984 69.824 68.868 -0.047 0.000 1.023 40 T HN 0.482 nan 8.240 nan 0.000 0.447 41 D N 1.931 122.326 120.400 -0.007 0.000 2.491 41 D HA 0.399 5.039 4.640 0.001 0.000 0.228 41 D C 0.777 177.115 176.300 0.064 0.000 1.183 41 D CA 0.040 54.063 54.000 0.038 0.000 0.827 41 D CB 0.627 41.499 40.800 0.120 0.000 0.989 41 D HN 0.765 nan 8.370 nan 0.000 0.494 42 A N 0.318 123.099 122.820 -0.065 0.000 2.316 42 A HA 0.608 4.929 4.320 0.001 0.000 0.284 42 A C -0.571 176.915 177.584 -0.164 0.000 1.115 42 A CA -0.141 51.906 52.037 0.017 0.000 0.812 42 A CB 0.583 19.594 19.000 0.018 0.000 1.064 42 A HN 0.016 nan 8.150 nan 0.000 0.489 43 F N -0.229 119.774 119.950 0.089 0.000 2.603 43 F HA 0.577 5.105 4.527 0.001 0.000 0.317 43 F C -0.490 175.417 175.800 0.179 0.000 1.066 43 F CA -0.364 57.698 58.000 0.104 0.000 0.941 43 F CB 2.066 41.086 39.000 0.033 0.000 1.291 43 F HN 0.618 nan 8.300 nan 0.000 0.472 44 Y N -1.106 119.318 120.300 0.207 0.000 2.361 44 Y HA 0.793 5.343 4.550 0.001 0.000 0.337 44 Y C -1.085 174.906 175.900 0.152 0.000 0.965 44 Y CA -1.303 56.879 58.100 0.137 0.000 1.091 44 Y CB 1.187 39.692 38.460 0.075 0.000 1.182 44 Y HN 0.457 nan 8.280 nan 0.000 0.450 45 T N 4.687 119.365 114.554 0.206 0.000 2.807 45 T HA 0.301 4.652 4.350 0.001 0.000 0.279 45 T C -0.761 174.125 174.700 0.310 0.000 0.993 45 T CA -0.684 61.532 62.100 0.193 0.000 0.970 45 T CB 1.520 70.550 68.868 0.270 0.000 0.950 45 T HN 0.778 nan 8.240 nan 0.000 0.441 46 Q N 1.597 121.547 119.800 0.250 0.000 2.259 46 Q HA 0.453 4.794 4.340 0.001 0.000 0.249 46 Q C -1.523 174.673 176.000 0.327 0.000 0.914 46 Q CA -0.498 55.465 55.803 0.268 0.000 0.904 46 Q CB 0.718 29.556 28.738 0.166 0.000 1.213 46 Q HN 0.595 nan 8.270 nan 0.000 0.428 47 Y N 0.636 120.962 120.300 0.044 0.000 2.462 47 Y HA 0.673 5.224 4.550 0.001 0.000 0.346 47 Y C 0.065 175.980 175.900 0.025 0.000 0.976 47 Y CA -0.336 57.782 58.100 0.030 0.000 1.044 47 Y CB 1.979 40.457 38.460 0.029 0.000 1.230 47 Y HN 0.606 nan 8.280 nan 0.000 0.455 48 K N 0.389 120.837 120.400 0.081 0.000 2.579 48 K HA 0.768 5.088 4.320 0.001 0.000 0.284 48 K C -0.046 176.568 176.600 0.024 0.000 0.990 48 K CA -0.332 55.989 56.287 0.056 0.000 0.880 48 K CB 0.205 32.725 32.500 0.033 0.000 1.488 48 K HN 1.716 nan 8.250 nan 0.000 0.425 54 S N 0.334 115.943 115.700 -0.152 0.000 2.632 54 S HA 0.782 5.253 4.470 0.001 0.000 0.254 54 S C 0.560 174.845 174.600 -0.524 0.000 1.291 54 S CA 0.884 58.920 58.200 -0.273 0.000 0.974 54 S CB 0.150 63.256 63.200 -0.155 0.000 1.016 54 S HN 2.325 nan 8.310 nan 0.000 0.579 55 E N -1.659 118.270 120.200 -0.452 0.000 2.383 55 E HA 0.757 5.107 4.350 0.001 0.000 0.275 55 E C -2.795 173.689 176.600 -0.192 0.000 0.918 55 E CA -1.079 55.039 56.400 -0.471 0.000 0.764 55 E CB 0.610 29.940 29.700 -0.616 0.000 1.252 55 E HN 1.079 nan 8.360 nan 0.000 0.449 56 P HA 0.786 nan 4.420 nan 0.000 0.295 56 P C 0.418 177.693 177.300 -0.040 0.000 1.354 56 P CA 0.713 63.785 63.100 -0.047 0.000 0.814 56 P CB 0.195 31.891 31.700 -0.007 0.000 0.935 57 T N 2.905 117.428 114.554 -0.051 0.000 2.897 57 T HA 0.382 4.733 4.350 0.001 0.000 0.304 57 T C -0.364 174.304 174.700 -0.053 0.000 1.051 57 T CA 0.641 62.711 62.100 -0.049 0.000 1.132 57 T CB -1.220 67.621 68.868 -0.046 0.000 1.066 57 T HN 0.666 nan 8.240 nan 0.000 0.518 58 P HA 0.624 nan 4.420 nan 0.000 0.266 58 P C -0.231 177.040 177.300 -0.049 0.000 1.193 58 P CA 1.025 64.101 63.100 -0.040 0.000 0.770 58 P CB -0.226 31.443 31.700 -0.051 0.000 0.836 59 I N -0.704 119.796 120.570 -0.116 0.000 2.769 59 I HA 0.900 5.071 4.170 0.001 0.000 0.298 59 I C 0.680 176.765 176.117 -0.054 0.000 1.128 59 I CA -0.497 60.706 61.300 -0.161 0.000 1.031 59 I CB 1.021 38.737 38.000 -0.473 0.000 1.235 59 I HN 0.846 nan 8.210 nan 0.000 0.423 60 T N 2.680 117.225 114.554 -0.016 0.000 2.916 60 T HA 0.680 5.031 4.350 0.001 0.000 0.303 60 T C 0.727 175.391 174.700 -0.059 0.000 1.025 60 T CA 0.465 62.365 62.100 -0.333 0.000 1.142 60 T CB -0.231 68.439 68.868 -0.330 0.000 0.947 60 T HN 1.999 nan 8.240 nan 0.000 0.544 61 K N 0.000 120.353 120.400 -0.078 0.000 2.780 61 K HA 0.000 4.321 4.320 0.001 0.000 0.191 61 K CA 0.000 56.355 56.287 0.114 0.000 0.838 61 K CB 0.000 32.504 32.500 0.006 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543