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 2jpp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLILTRKVGE SINIGDDITI TILGVSGQQV RIGINAPKDV AVHREEIYQR DATA SEQUENCE IQA 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 1 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 5.633 126.852 121.223 -0.006 0.000 2.297 2 L HA 0.414 4.752 4.340 -0.004 0.000 0.277 2 L C -1.212 175.655 176.870 -0.005 0.000 1.040 2 L CA -0.428 54.409 54.840 -0.005 0.000 0.867 2 L CB 0.183 42.239 42.059 -0.005 0.000 1.244 2 L HN 0.256 8.481 8.230 -0.007 0.000 0.433 3 I N 4.533 125.101 120.570 -0.004 0.000 2.575 3 I HA 0.041 4.208 4.170 -0.004 0.000 0.285 3 I C -0.533 175.582 176.117 -0.003 0.000 1.085 3 I CA 0.411 61.709 61.300 -0.003 0.000 1.403 3 I CB 0.669 38.667 38.000 -0.003 0.000 1.409 3 I HN 0.127 8.335 8.210 -0.003 0.000 0.557 4 L N 5.346 126.568 121.223 -0.003 0.000 2.409 4 L HA 0.339 4.678 4.340 -0.003 0.000 0.255 4 L C -0.711 176.157 176.870 -0.003 0.000 1.027 4 L CA -0.719 54.120 54.840 -0.003 0.000 0.834 4 L CB 2.549 44.606 42.059 -0.003 0.000 1.426 4 L HN 0.012 8.240 8.230 -0.003 0.000 0.411 5 T N 3.763 118.316 114.554 -0.002 0.000 3.150 5 T HA 0.246 4.595 4.350 -0.002 0.000 0.383 5 T C -0.648 174.051 174.700 -0.002 0.000 1.313 5 T CA -0.484 61.614 62.100 -0.002 0.000 1.235 5 T CB -0.234 68.633 68.868 -0.002 0.000 1.088 5 T HN 0.113 8.352 8.240 -0.002 0.000 0.556 6 R N 3.276 123.774 120.500 -0.002 0.000 2.543 6 R HA 0.295 4.634 4.340 -0.003 0.000 0.268 6 R C 0.041 176.340 176.300 -0.002 0.000 1.067 6 R CA -1.037 55.061 56.100 -0.003 0.000 1.142 6 R CB 1.030 31.328 30.300 -0.003 0.000 1.110 6 R HN 0.169 8.437 8.270 -0.003 0.000 0.549 7 K N 0.848 121.247 120.400 -0.002 0.000 2.087 7 K HA 0.195 4.514 4.320 -0.002 0.000 0.255 7 K C -0.272 176.327 176.600 -0.002 0.000 0.988 7 K CA -0.754 55.532 56.287 -0.002 0.000 0.915 7 K CB 0.831 33.330 32.500 -0.002 0.000 1.043 7 K HN 0.240 8.899 8.250 -0.002 -0.410 0.457 8 V N 1.108 121.021 119.914 -0.002 0.000 2.540 8 V HA -0.513 3.719 4.120 -0.003 -0.114 0.297 8 V C 1.657 177.750 176.094 -0.003 0.000 1.024 8 V CA 1.562 63.861 62.300 -0.002 0.000 1.105 8 V CB -0.501 31.321 31.823 -0.002 0.000 0.938 8 V HN 0.162 8.351 8.190 -0.002 0.000 0.482 9 G N 6.715 115.514 108.800 -0.003 0.000 2.213 9 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.236 9 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.236 9 G C -0.403 174.496 174.900 -0.003 0.000 0.991 9 G CA -0.280 44.819 45.100 -0.003 0.000 0.629 9 G HN 0.834 9.122 8.290 -0.003 0.000 0.517 10 E N 0.297 120.495 120.200 -0.003 0.000 2.622 10 E HA 0.204 4.552 4.350 -0.003 0.000 0.255 10 E C -1.371 175.226 176.600 -0.004 0.000 1.313 10 E CA -0.693 55.705 56.400 -0.003 0.000 1.011 10 E CB 1.694 31.393 29.700 -0.003 0.000 1.173 10 E HN -0.458 7.822 8.360 -0.003 0.078 0.601 11 S N -3.096 112.602 115.700 -0.004 0.000 2.688 11 S HA 0.365 4.937 4.470 -0.005 -0.104 0.275 11 S C -1.968 172.629 174.600 -0.005 0.000 1.175 11 S CA -1.514 56.683 58.200 -0.005 0.000 0.818 11 S CB 1.940 65.137 63.200 -0.005 0.000 1.157 11 S HN 0.007 8.315 8.310 -0.004 0.000 0.482 12 I N -1.122 119.445 120.570 -0.006 0.000 3.042 12 I HA 0.399 4.566 4.170 -0.005 0.000 0.310 12 I C -1.726 174.387 176.117 -0.006 0.000 1.117 12 I CA -2.320 58.977 61.300 -0.006 0.000 1.003 12 I CB 4.514 42.511 38.000 -0.006 0.000 1.228 12 I HN -0.027 8.078 8.210 -0.006 0.101 0.443 13 N N 1.887 120.583 118.700 -0.006 0.000 2.242 13 N HA 0.567 5.438 4.740 -0.007 -0.135 0.292 13 N C -1.545 173.961 175.510 -0.007 0.000 1.125 13 N CA -1.002 52.044 53.050 -0.006 0.000 0.783 13 N CB 3.465 41.949 38.487 -0.005 0.000 1.558 13 N HN 0.039 8.415 8.380 -0.006 0.000 0.472 14 I N -0.234 120.332 120.570 -0.007 0.000 2.802 14 I HA 0.261 4.427 4.170 -0.007 0.000 0.298 14 I C -0.186 175.926 176.117 -0.007 0.000 1.176 14 I CA -0.667 60.629 61.300 -0.008 0.000 1.025 14 I CB 3.349 41.343 38.000 -0.010 0.000 1.243 14 I HN 0.885 8.984 8.210 -0.007 0.106 0.424 15 G N 5.266 114.062 108.800 -0.007 0.000 2.200 15 G HA2 -0.520 3.437 3.960 -0.006 0.000 0.268 15 G HA3 -0.520 3.437 3.960 -0.005 0.000 0.268 15 G C 0.102 175.000 174.900 -0.005 0.000 0.986 15 G CA 1.484 46.581 45.100 -0.006 0.000 0.677 15 G HN 0.577 8.863 8.290 -0.007 0.000 0.532 16 D N -3.958 116.439 120.400 -0.004 0.000 3.006 16 D HA -0.445 4.313 4.640 -0.004 -0.121 0.208 16 D C -0.433 175.865 176.300 -0.004 0.000 1.116 16 D CA 1.676 55.674 54.000 -0.004 0.000 0.998 16 D CB -0.537 40.261 40.800 -0.003 0.000 1.124 16 D HN 0.068 8.356 8.370 -0.005 0.079 0.413 17 D N -4.606 115.791 120.400 -0.004 0.000 2.525 17 D HA 0.136 4.774 4.640 -0.003 0.000 0.231 17 D C -1.308 174.989 176.300 -0.005 0.000 1.216 17 D CA 0.332 54.330 54.000 -0.004 0.000 0.813 17 D CB 2.535 43.334 40.800 -0.003 0.000 1.108 17 D HN -0.564 7.710 8.370 -0.005 0.093 0.524 18 I N -0.241 120.326 120.570 -0.006 0.000 2.608 18 I HA 0.716 5.080 4.170 -0.008 -0.198 0.295 18 I C -1.818 174.294 176.117 -0.008 0.000 1.049 18 I CA -1.221 60.075 61.300 -0.008 0.000 1.063 18 I CB 4.298 42.293 38.000 -0.009 0.000 1.248 18 I HN 0.038 8.244 8.210 -0.006 0.000 0.424 19 T N 7.786 122.335 114.554 -0.008 0.000 2.881 19 T HA 0.558 5.044 4.350 -0.008 -0.141 0.290 19 T C -1.585 173.110 174.700 -0.009 0.000 1.000 19 T CA -0.694 61.401 62.100 -0.008 0.000 0.978 19 T CB 2.404 71.268 68.868 -0.007 0.000 0.997 19 T HN 0.904 9.028 8.240 -0.009 0.110 0.443 20 I N 7.538 128.103 120.570 -0.009 0.000 2.502 20 I HA 0.513 4.858 4.170 -0.011 -0.182 0.276 20 I C -0.197 175.916 176.117 -0.008 0.000 1.057 20 I CA -2.343 58.951 61.300 -0.010 0.000 1.163 20 I CB -0.845 37.149 38.000 -0.010 0.000 1.288 20 I HN 1.006 9.093 8.210 -0.008 0.118 0.479 21 T N 8.461 123.011 114.554 -0.008 0.000 2.904 21 T HA 0.138 4.594 4.350 -0.006 -0.110 0.290 21 T C -1.272 173.424 174.700 -0.007 0.000 1.018 21 T CA 0.588 62.684 62.100 -0.007 0.000 1.075 21 T CB 1.284 70.148 68.868 -0.007 0.000 0.986 21 T HN 0.167 8.402 8.240 -0.009 0.000 0.523 22 I N 5.118 125.685 120.570 -0.006 0.000 2.388 22 I HA 0.296 4.462 4.170 -0.005 0.000 0.281 22 I C -1.289 174.826 176.117 -0.004 0.000 1.046 22 I CA -2.607 58.690 61.300 -0.005 0.000 1.187 22 I CB 0.383 38.380 38.000 -0.004 0.000 1.351 22 I HN 0.052 8.259 8.210 -0.005 0.000 0.472 23 L N 8.222 129.443 121.223 -0.005 0.000 2.217 23 L HA 0.107 4.445 4.340 -0.004 0.000 0.211 23 L C 0.319 177.187 176.870 -0.003 0.000 1.107 23 L CA 1.106 55.943 54.840 -0.004 0.000 0.783 23 L CB -0.051 42.005 42.059 -0.005 0.000 0.919 23 L HN 0.466 8.693 8.230 -0.005 0.000 0.442 24 G N -4.863 103.935 108.800 -0.003 0.000 2.343 24 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.289 24 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.289 24 G C -3.404 171.494 174.900 -0.002 0.000 1.295 24 G CA -0.111 44.988 45.100 -0.002 0.000 0.869 24 G HN -0.704 7.564 8.290 -0.003 0.019 0.522 25 V N -0.741 119.172 119.914 -0.001 0.000 2.864 25 V HA 0.483 4.603 4.120 -0.001 0.000 0.314 25 V C -1.672 174.421 176.094 -0.000 0.000 1.073 25 V CA -2.679 59.620 62.300 -0.001 0.000 0.956 25 V CB 3.234 35.056 31.823 -0.001 0.000 1.023 25 V HN 0.084 8.273 8.190 -0.001 0.000 0.435 26 S N 6.782 122.482 115.700 0.000 0.000 2.317 26 S HA 0.177 4.648 4.470 0.000 0.000 0.144 26 S C -0.406 174.194 174.600 0.001 0.000 1.660 26 S CA -0.124 58.076 58.200 0.000 0.000 1.273 26 S CB 0.833 64.033 63.200 0.000 0.000 1.330 26 S HN 0.550 8.760 8.310 0.000 0.100 0.395 27 G N 5.944 114.745 108.800 0.001 0.000 2.596 27 G HA2 -0.374 3.587 3.960 0.001 0.000 0.304 27 G HA3 -0.374 3.587 3.960 0.001 0.000 0.304 27 G C -0.029 174.872 174.900 0.001 0.000 1.189 27 G CA 1.393 46.494 45.100 0.001 0.000 0.986 27 G HN 0.165 8.455 8.290 0.001 0.000 0.548 28 Q N 5.408 125.209 119.800 0.002 0.000 2.515 28 Q HA -0.067 4.274 4.340 0.002 0.000 0.212 28 Q C -0.121 175.881 176.000 0.003 0.000 0.970 28 Q CA 0.922 56.727 55.803 0.002 0.000 0.941 28 Q CB 0.301 29.041 28.738 0.003 0.000 0.998 28 Q HN 0.477 8.748 8.270 0.002 0.000 0.518 29 Q N -2.605 117.196 119.800 0.002 0.000 2.445 29 Q HA 0.300 4.642 4.340 0.003 0.000 0.281 29 Q C -1.845 174.156 176.000 0.001 0.000 1.101 29 Q CA -1.386 54.419 55.803 0.002 0.000 0.833 29 Q CB 3.948 32.688 28.738 0.003 0.000 1.416 29 Q HN -0.493 7.566 8.270 0.002 0.212 0.451 30 V N -1.088 118.826 119.914 0.001 0.000 2.971 30 V HA 0.249 4.461 4.120 -0.000 -0.092 0.309 30 V C -1.340 174.754 176.094 -0.001 0.000 1.130 30 V CA -0.701 61.599 62.300 -0.000 0.000 0.964 30 V CB 3.738 35.560 31.823 -0.000 0.000 1.029 30 V HN 0.198 8.389 8.190 0.002 0.000 0.427 31 R N 5.689 126.188 120.500 -0.002 0.000 2.337 31 R HA 0.469 4.807 4.340 -0.003 0.000 0.319 31 R C -1.818 174.479 176.300 -0.005 0.000 0.954 31 R CA -1.170 54.928 56.100 -0.003 0.000 0.840 31 R CB 1.714 32.012 30.300 -0.003 0.000 1.164 31 R HN 0.715 8.878 8.270 -0.002 0.106 0.472 32 I N 4.754 125.320 120.570 -0.006 0.000 2.750 32 I HA 0.431 4.720 4.170 -0.007 -0.123 0.308 32 I C -0.417 175.694 176.117 -0.010 0.000 1.016 32 I CA -1.815 59.481 61.300 -0.008 0.000 1.098 32 I CB 3.606 41.602 38.000 -0.008 0.000 1.279 32 I HN 0.391 8.597 8.210 -0.006 0.000 0.454 33 G N 4.183 112.977 108.800 -0.011 0.000 2.814 33 G HA2 0.401 4.354 3.960 -0.012 0.000 0.300 33 G HA3 0.401 4.352 3.960 -0.015 0.000 0.300 33 G C -2.107 172.784 174.900 -0.015 0.000 1.406 33 G CA -0.821 44.270 45.100 -0.013 0.000 1.041 33 G HN 0.553 8.837 8.290 -0.010 0.000 0.532 34 I N 5.336 125.894 120.570 -0.020 0.000 2.363 34 I HA -0.063 4.097 4.170 -0.017 0.000 0.292 34 I C -0.551 175.553 176.117 -0.021 0.000 1.075 34 I CA -0.289 60.998 61.300 -0.021 0.000 1.333 34 I CB -0.365 37.619 38.000 -0.027 0.000 1.415 34 I HN 0.325 8.521 8.210 -0.023 0.000 0.502 35 N N 9.053 127.743 118.700 -0.016 0.000 2.546 35 N HA 0.231 4.961 4.740 -0.016 0.000 0.238 35 N C -2.102 173.400 175.510 -0.013 0.000 0.984 35 N CA -0.450 52.592 53.050 -0.014 0.000 0.935 35 N CB 0.792 39.272 38.487 -0.011 0.000 1.122 35 N HN 0.672 9.043 8.380 -0.014 0.000 0.510 36 A N 4.934 127.746 122.820 -0.014 0.000 2.498 36 A HA 0.603 4.918 4.320 -0.008 0.000 0.298 36 A C -2.544 175.035 177.584 -0.008 0.000 1.075 36 A CA -2.851 49.180 52.037 -0.010 0.000 0.714 36 A CB 1.854 20.847 19.000 -0.011 0.000 1.299 36 A HN 0.029 8.169 8.150 -0.016 0.000 0.407 37 P HA 0.229 4.647 4.420 -0.003 0.000 0.272 37 P C -0.174 177.126 177.300 0.000 0.000 1.223 37 P CA -0.902 62.197 63.100 -0.002 0.000 0.784 37 P CB 1.057 32.757 31.700 -0.000 0.000 0.923 38 K N 0.096 120.497 120.400 0.001 0.000 2.555 38 K HA -0.282 4.041 4.320 0.004 0.000 0.193 38 K C 0.143 176.751 176.600 0.012 0.000 1.032 38 K CA 1.454 57.745 56.287 0.006 0.000 1.004 38 K CB -0.105 32.398 32.500 0.005 0.000 0.804 38 K HN 0.329 8.579 8.250 0.001 0.000 0.496 39 D N -1.857 118.549 120.400 0.010 0.000 2.310 39 D HA -0.112 4.536 4.640 0.014 0.000 0.212 39 D C -0.442 175.868 176.300 0.017 0.000 0.965 39 D CA 1.351 55.359 54.000 0.012 0.000 0.879 39 D CB 0.247 41.051 40.800 0.008 0.000 0.921 39 D HN -0.120 8.168 8.370 0.007 0.086 0.510 40 V N -4.762 115.163 119.914 0.017 0.000 3.074 40 V HA 0.349 4.485 4.120 0.027 0.000 0.314 40 V C -1.923 174.192 176.094 0.036 0.000 1.117 40 V CA -2.560 59.753 62.300 0.023 0.000 1.014 40 V CB 3.451 35.282 31.823 0.012 0.000 1.057 40 V HN -0.586 7.556 8.190 0.013 0.056 0.438 41 A N 1.583 124.437 122.820 0.057 0.000 2.281 41 A HA 0.402 4.780 4.320 0.097 0.000 0.329 41 A C -1.265 176.368 177.584 0.082 0.000 1.122 41 A CA -0.850 51.252 52.037 0.109 0.000 0.850 41 A CB 0.934 20.047 19.000 0.187 0.000 1.207 41 A HN 0.018 8.197 8.150 0.049 0.000 0.495 42 V N 0.661 120.610 119.914 0.058 0.000 2.653 42 V HA 0.214 4.360 4.120 0.045 0.000 0.298 42 V C -1.940 174.050 176.094 -0.172 0.000 1.097 42 V CA -0.383 61.910 62.300 -0.013 0.000 0.908 42 V CB 1.170 32.957 31.823 -0.060 0.000 1.024 42 V HN 0.076 8.269 8.190 0.004 0.000 0.435 43 H N 7.048 126.123 119.070 0.008 0.000 2.961 43 H HA 0.424 5.002 4.556 0.035 0.000 0.371 43 H C -0.999 174.347 175.328 0.029 0.000 1.190 43 H CA -0.664 55.407 56.048 0.038 0.000 1.138 43 H CB 2.470 32.291 29.762 0.097 0.000 1.816 43 H HN 0.032 8.402 8.280 0.149 0.000 0.551 44 R N 1.009 121.600 120.500 0.152 0.000 2.679 44 R HA 0.040 4.418 4.340 0.064 0.000 0.269 44 R C 0.426 176.808 176.300 0.136 0.000 1.076 44 R CA -0.427 55.734 56.100 0.101 0.000 1.160 44 R CB 0.938 31.281 30.300 0.072 0.000 1.054 44 R HN 0.208 8.569 8.270 0.151 0.000 0.507 45 E N 1.230 121.487 120.200 0.096 0.000 2.204 45 E HA -0.324 4.119 4.350 0.154 0.000 0.194 45 E C 1.645 178.320 176.600 0.124 0.000 0.989 45 E CA 2.717 59.186 56.400 0.116 0.000 0.824 45 E CB -0.293 29.449 29.700 0.069 0.000 0.756 45 E HN 0.592 8.991 8.360 0.065 0.000 0.477 46 E N -4.728 115.526 120.200 0.090 0.000 2.502 46 E HA -0.102 4.284 4.350 0.059 0.000 0.194 46 E C 0.493 177.134 176.600 0.068 0.000 1.062 46 E CA 1.610 58.050 56.400 0.067 0.000 0.867 46 E CB -0.479 29.249 29.700 0.047 0.000 0.888 46 E HN 0.499 8.882 8.360 0.080 0.025 0.510 47 I N -2.001 118.631 120.570 0.104 0.000 4.526 47 I HA -0.006 4.195 4.170 0.051 0.000 0.330 47 I C 0.479 176.656 176.117 0.100 0.000 1.323 47 I CA 0.156 61.514 61.300 0.095 0.000 1.218 47 I CB 2.093 40.165 38.000 0.120 0.000 1.233 47 I HN -0.660 7.452 8.210 0.138 0.182 0.430 48 Y N 1.906 122.216 120.300 0.017 0.000 2.224 48 Y HA -0.495 3.986 4.550 -0.115 0.000 0.289 48 Y C 1.188 177.059 175.900 -0.047 0.000 1.146 48 Y CA 3.483 61.559 58.100 -0.039 0.000 1.182 48 Y CB 0.071 38.526 38.460 -0.009 0.000 0.983 48 Y HN -0.086 8.356 8.280 0.270 0.000 0.524 49 Q N -2.795 116.890 119.800 -0.191 0.000 2.389 49 Q HA -0.207 3.864 4.340 -0.449 0.000 0.204 49 Q C 0.932 176.832 176.000 -0.168 0.000 0.944 49 Q CA 1.821 57.472 55.803 -0.252 0.000 0.908 49 Q CB -0.462 28.218 28.738 -0.096 0.000 1.002 49 Q HN -0.475 7.808 8.270 0.026 0.003 0.493 50 R N -1.192 119.249 120.500 -0.099 0.000 2.148 50 R HA -0.161 4.145 4.340 -0.057 0.000 0.223 50 R C 2.309 178.556 176.300 -0.089 0.000 1.088 50 R CA 2.185 58.247 56.100 -0.064 0.000 0.985 50 R CB -0.301 29.989 30.300 -0.017 0.000 0.880 50 R HN -0.142 7.916 8.270 -0.061 0.176 0.451 51 I N 0.485 120.971 120.570 -0.140 0.000 2.315 51 I HA -0.337 3.774 4.170 -0.098 0.000 0.248 51 I C 1.279 177.301 176.117 -0.158 0.000 1.117 51 I CA 2.701 63.912 61.300 -0.149 0.000 1.404 51 I CB -0.036 37.839 38.000 -0.208 0.000 1.071 51 I HN -0.485 7.601 8.210 -0.170 0.022 0.419 52 Q N -2.687 116.985 119.800 -0.213 0.000 2.515 52 Q HA -0.083 4.159 4.340 -0.162 0.000 0.212 52 Q C -0.622 175.311 176.000 -0.112 0.000 0.970 52 Q CA 0.358 56.054 55.803 -0.179 0.000 0.941 52 Q CB -0.372 28.227 28.738 -0.231 0.000 0.998 52 Q HN 0.089 8.091 8.270 -0.275 0.104 0.518 53 A N 0.000 122.765 122.820 -0.092 0.000 0.000 53 A HA 0.000 4.287 4.320 -0.056 0.000 0.000 53 A CA 0.000 52.000 52.037 -0.061 0.000 0.000 53 A CB 0.000 18.968 19.000 -0.053 0.000 0.000 53 A HN 0.000 7.889 8.150 -0.102 0.200 0.000