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 1tab_1_I DATA FIRST_RESID 12 DATA SEQUENCE SESSKPccDQ cScTKSMPPK cRcSDIRXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXNDFcYEP cK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.607 174.600 0.012 0.000 1.055 12 S CA 0.000 58.208 58.200 0.013 0.000 1.107 12 S CB 0.000 63.209 63.200 0.015 0.000 0.593 13 E N 1.618 121.826 120.200 0.013 0.000 2.928 13 E HA 0.185 4.535 4.350 0.000 0.000 0.352 13 E C 0.965 177.572 176.600 0.010 0.000 0.523 13 E CA -0.023 56.383 56.400 0.010 0.000 2.011 13 E CB -0.462 29.243 29.700 0.008 0.000 1.898 13 E HN 0.384 nan 8.360 nan 0.000 0.516 14 S N 0.166 115.872 115.700 0.009 0.000 2.942 14 S HA 0.046 4.516 4.470 0.000 0.000 0.244 14 S C 0.352 174.962 174.600 0.016 0.000 1.011 14 S CA 0.678 58.880 58.200 0.004 0.000 1.102 14 S CB -1.286 61.911 63.200 -0.005 0.000 0.812 14 S HN 0.477 nan 8.310 nan 0.000 0.486 15 S N 1.614 117.333 115.700 0.032 0.000 3.641 15 S HA -0.165 4.306 4.470 0.000 0.000 0.346 15 S C 0.144 174.800 174.600 0.093 0.000 1.074 15 S CA 0.810 59.051 58.200 0.068 0.000 1.026 15 S CB -1.691 61.564 63.200 0.091 0.000 0.908 15 S HN 0.831 nan 8.310 nan 0.000 0.479 16 K N -0.925 119.509 120.400 0.057 0.000 2.355 16 K HA -0.202 4.118 4.320 0.000 0.000 0.431 16 K C -1.197 175.451 176.600 0.080 0.000 1.858 16 K CA 0.653 56.973 56.287 0.055 0.000 1.425 16 K CB -1.303 31.224 32.500 0.046 0.000 1.203 16 K HN 0.350 nan 8.250 nan 0.000 0.676 17 P HA -0.266 nan 4.420 nan 0.000 0.219 17 P C 0.026 177.394 177.300 0.113 0.000 0.910 17 P CA 1.179 64.316 63.100 0.060 0.000 1.033 17 P CB -0.344 31.384 31.700 0.045 0.000 0.630 18 c N -0.510 118.159 118.600 0.114 0.000 0.888 18 c HA -0.176 4.394 4.570 0.000 0.000 0.510 18 c C 1.603 175.859 174.090 0.278 0.000 1.142 18 c CA 0.189 56.619 56.329 0.168 0.000 2.298 18 c CB -2.936 39.649 42.510 0.124 0.000 3.387 18 c HN 0.781 nan 8.230 nan 0.000 0.232 19 c N 3.453 122.139 118.600 0.143 0.000 3.312 19 c HA -0.204 4.366 4.570 0.000 0.000 0.257 19 c C 0.547 174.510 174.090 -0.213 0.000 1.437 19 c CA 1.333 57.672 56.329 0.017 0.000 2.089 19 c CB -1.772 40.754 42.510 0.027 0.000 1.377 19 c HN 0.914 nan 8.230 nan 0.000 0.529 20 D N 1.187 121.526 120.400 -0.103 0.000 2.795 20 D HA 0.342 4.982 4.640 0.000 0.000 0.335 20 D C 0.073 176.323 176.300 -0.083 0.000 1.262 20 D CA 0.360 54.264 54.000 -0.159 0.000 0.885 20 D CB 0.503 41.253 40.800 -0.083 0.000 1.047 20 D HN 0.575 nan 8.370 nan 0.000 0.500 21 Q N 0.417 120.155 119.800 -0.103 0.000 4.251 21 Q HA 0.093 4.433 4.340 0.000 0.000 0.123 21 Q C -1.086 174.885 176.000 -0.048 0.000 0.844 21 Q CA -0.360 55.409 55.803 -0.057 0.000 0.857 21 Q CB -0.350 28.376 28.738 -0.019 0.000 1.516 21 Q HN 0.393 nan 8.270 nan 0.000 0.487 22 c N -1.053 117.495 118.600 -0.088 0.000 2.816 22 c HA 0.787 5.357 4.570 0.000 0.000 0.255 22 c C 0.333 174.390 174.090 -0.054 0.000 1.141 22 c CA -0.706 55.587 56.329 -0.061 0.000 1.554 22 c CB 0.592 43.051 42.510 -0.085 0.000 1.778 22 c HN 0.490 nan 8.230 nan 0.000 0.429 23 S N 2.620 118.304 115.700 -0.027 0.000 2.411 23 S HA 0.495 4.965 4.470 0.000 0.000 0.304 23 S C 0.457 175.052 174.600 -0.008 0.000 1.098 23 S CA -0.134 58.054 58.200 -0.021 0.000 1.068 23 S CB -0.695 62.498 63.200 -0.013 0.000 1.032 23 S HN 0.912 nan 8.310 nan 0.000 0.511 24 c N 3.087 121.681 118.600 -0.010 0.000 2.352 24 c HA 0.787 5.357 4.570 0.000 0.000 0.387 24 c C 1.156 175.245 174.090 -0.002 0.000 1.294 24 c CA -0.858 55.470 56.329 -0.001 0.000 2.137 24 c CB 0.924 43.433 42.510 -0.001 0.000 2.146 24 c HN 0.845 nan 8.230 nan 0.000 0.559 25 T N -1.175 113.380 114.554 0.001 0.000 2.936 25 T HA 0.448 4.798 4.350 0.000 0.000 0.282 25 T C -0.455 174.245 174.700 -0.001 0.000 1.003 25 T CA -0.687 61.413 62.100 0.000 0.000 1.005 25 T CB 0.690 69.559 68.868 0.002 0.000 1.097 25 T HN 0.632 nan 8.240 nan 0.000 0.532 26 K N 1.269 121.668 120.400 -0.002 0.000 3.109 26 K HA 0.320 4.640 4.320 0.000 0.000 0.214 26 K C 0.255 176.854 176.600 -0.001 0.000 1.196 26 K CA -0.484 55.802 56.287 -0.002 0.000 1.115 26 K CB 0.345 32.843 32.500 -0.004 0.000 1.103 26 K HN 0.712 nan 8.250 nan 0.000 0.467 27 S N -0.432 115.268 115.700 0.001 0.000 2.747 27 S HA 0.547 5.017 4.470 0.000 0.000 0.300 27 S C -0.101 174.500 174.600 0.003 0.000 1.121 27 S CA -0.946 57.255 58.200 0.002 0.000 0.995 27 S CB 1.440 64.641 63.200 0.002 0.000 1.113 27 S HN 0.045 nan 8.310 nan 0.000 0.547 28 M N 3.019 122.621 119.600 0.003 0.000 2.046 28 M HA 0.454 4.934 4.480 0.000 0.000 0.309 28 M C -2.527 173.776 176.300 0.004 0.000 0.935 28 M CA -1.975 53.327 55.300 0.004 0.000 0.915 28 M CB 1.096 33.698 32.600 0.003 0.000 1.474 28 M HN 0.763 nan 8.290 nan 0.000 0.415 29 P HA 0.578 nan 4.420 nan 0.000 0.281 29 P C -2.996 174.309 177.300 0.008 0.000 1.249 29 P CA -1.121 61.984 63.100 0.007 0.000 0.810 29 P CB 0.280 31.986 31.700 0.009 0.000 1.008 30 P HA 0.197 nan 4.420 nan 0.000 0.275 30 P C -0.633 176.674 177.300 0.013 0.000 1.270 30 P CA -0.091 63.014 63.100 0.009 0.000 0.791 30 P CB 0.413 32.120 31.700 0.011 0.000 1.089 31 K N -0.183 120.224 120.400 0.012 0.000 2.463 31 K HA 0.558 4.878 4.320 0.000 0.000 0.255 31 K C -1.409 175.203 176.600 0.019 0.000 0.942 31 K CA -0.460 55.836 56.287 0.015 0.000 0.814 31 K CB 1.121 33.627 32.500 0.010 0.000 1.122 31 K HN 0.347 nan 8.250 nan 0.000 0.425 32 c N 2.351 120.969 118.600 0.030 0.000 2.417 32 c HA 0.564 5.134 4.570 0.000 0.000 0.324 32 c C -0.156 173.964 174.090 0.049 0.000 1.240 32 c CA -1.044 55.309 56.329 0.040 0.000 1.632 32 c CB 0.725 43.272 42.510 0.062 0.000 2.241 32 c HN 0.884 nan 8.230 nan 0.000 0.499 33 R N 1.524 122.049 120.500 0.042 0.000 2.621 33 R HA 0.740 5.080 4.340 0.000 0.000 0.292 33 R C -1.073 175.262 176.300 0.058 0.000 0.969 33 R CA -0.287 55.841 56.100 0.046 0.000 0.887 33 R CB 0.917 31.233 30.300 0.027 0.000 1.180 33 R HN 0.660 nan 8.270 nan 0.000 0.450 34 c N 1.421 120.071 118.600 0.084 0.000 2.382 34 c HA 0.446 5.016 4.570 0.000 0.000 0.363 34 c C 1.420 175.541 174.090 0.052 0.000 1.213 34 c CA -0.129 56.252 56.329 0.088 0.000 2.363 34 c CB 1.450 44.060 42.510 0.166 0.000 2.397 34 c HN 1.022 nan 8.230 nan 0.000 0.573 35 S N 1.382 117.104 115.700 0.037 0.000 2.460 35 S HA 0.126 4.596 4.470 0.000 0.000 0.185 35 S C 0.912 175.533 174.600 0.036 0.000 0.908 35 S CA 0.502 58.718 58.200 0.027 0.000 0.894 35 S CB -0.466 62.743 63.200 0.014 0.000 0.855 35 S HN 0.934 nan 8.310 nan 0.000 0.574 36 D N 0.622 121.043 120.400 0.036 0.000 4.435 36 D HA -0.243 4.397 4.640 0.000 0.000 0.235 36 D C 0.201 176.523 176.300 0.037 0.000 0.580 36 D CA 2.064 56.090 54.000 0.044 0.000 1.063 36 D CB -0.793 40.047 40.800 0.066 0.000 0.562 36 D HN 0.512 nan 8.370 nan 0.000 0.392 37 I N -0.869 119.724 120.570 0.038 0.000 7.387 37 I HA -0.153 4.017 4.170 0.000 0.000 0.310 37 I C -0.251 175.884 176.117 0.029 0.000 1.974 37 I CA 0.088 61.405 61.300 0.029 0.000 1.932 37 I CB 0.034 38.048 38.000 0.023 0.000 3.622 37 I HN 0.518 nan 8.210 nan 0.000 0.303 66 D N -0.760 119.679 120.400 0.064 0.000 2.257 66 D HA 0.010 4.650 4.640 0.000 0.000 0.231 66 D C -0.315 176.096 176.300 0.184 0.000 1.361 66 D CA 0.777 54.844 54.000 0.111 0.000 0.887 66 D CB 0.130 41.010 40.800 0.132 0.000 1.263 66 D HN 0.550 nan 8.370 nan 0.000 0.531 67 F N -2.011 117.933 119.950 -0.009 0.000 2.185 67 F HA 0.062 4.589 4.527 0.000 0.000 0.318 67 F C -0.524 175.262 175.800 -0.023 0.000 0.819 67 F CA -0.034 57.960 58.000 -0.009 0.000 0.912 67 F CB -1.201 37.793 39.000 -0.010 0.000 4.133 67 F HN 1.045 nan 8.300 nan 0.000 0.138 68 c N -1.820 116.060 118.600 -1.200 0.000 1.724 68 c HA 0.001 4.571 4.570 0.000 0.000 0.123 68 c C -0.404 172.837 174.090 -1.414 0.000 0.532 68 c CA -1.298 54.295 56.329 -1.226 0.000 0.707 68 c CB -1.415 40.776 42.510 -0.531 0.000 2.658 68 c HN 1.023 nan 8.230 nan 0.000 0.904 69 Y N 2.918 122.850 120.300 -0.614 0.000 2.804 69 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 69 Y C 0.761 176.583 175.900 -0.130 0.000 1.252 69 Y CA 1.412 59.312 58.100 -0.334 0.000 1.576 69 Y CB -0.136 38.230 38.460 -0.156 0.000 1.223 69 Y HN 0.513 nan 8.280 nan 0.000 0.536 70 E N 4.032 124.393 120.200 0.270 0.000 4.553 70 E HA -0.034 4.316 4.350 0.000 0.000 0.379 70 E C -2.517 174.304 176.600 0.367 0.000 1.100 70 E CA -0.523 56.066 56.400 0.315 0.000 0.728 70 E CB 0.602 30.575 29.700 0.455 0.000 1.158 70 E HN 0.330 nan 8.360 nan 0.000 0.596 71 P HA 0.544 nan 4.420 nan 0.000 0.296 71 P C 0.026 177.316 177.300 -0.018 0.000 1.351 71 P CA 0.181 63.348 63.100 0.111 0.000 0.829 71 P CB 1.085 32.839 31.700 0.091 0.000 2.109 72 c N -2.957 115.631 118.600 -0.019 0.000 0.481 72 c HA 0.308 4.878 4.570 0.000 0.000 0.039 72 c C -1.450 172.629 174.090 -0.019 0.000 0.211 72 c CA -0.064 56.252 56.329 -0.022 0.000 0.522 72 c CB -1.067 41.410 42.510 -0.055 0.000 3.176 72 c HN 1.015 nan 8.230 nan 0.000 1.102 73 K N 0.000 120.390 120.400 -0.016 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 73 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000