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 1s5r_5_A DATA FIRST_RESID 358 DATA SEQUENCE DFTPMDSSAV YVLSSMARQR RAS 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 358 D HA 0.000 4.686 4.640 0.076 0.000 0.175 358 D C 0.000 176.419 176.300 0.198 0.000 2.045 358 D CA 0.000 54.063 54.000 0.104 0.000 0.868 358 D CB 0.000 40.852 40.800 0.087 0.000 0.688 359 F N 1.854 121.806 119.950 0.004 0.000 2.604 359 F HA 0.450 4.979 4.527 0.004 0.000 0.316 359 F C -1.776 174.027 175.800 0.005 0.000 1.136 359 F CA -0.596 57.406 58.000 0.004 0.000 0.989 359 F CB 2.150 41.152 39.000 0.004 0.000 1.258 359 F HN 0.086 8.490 8.300 0.173 0.000 0.451 360 T N 4.889 118.954 114.554 -0.814 0.000 2.922 360 T HA 0.388 4.529 4.350 -0.348 0.000 0.285 360 T C -2.110 172.058 174.700 -0.887 0.000 1.005 360 T CA -2.783 58.944 62.100 -0.622 0.000 1.061 360 T CB 0.930 69.576 68.868 -0.370 0.000 1.007 360 T HN -0.100 7.628 8.240 -0.853 0.000 0.502 361 P HA -0.112 4.231 4.420 -0.129 0.000 0.285 361 P C -0.062 177.128 177.300 -0.183 0.000 1.282 361 P CA -0.553 62.421 63.100 -0.210 0.000 0.778 361 P CB 0.813 32.465 31.700 -0.079 0.000 1.222 362 M N -1.296 118.276 119.600 -0.046 0.000 2.115 362 M HA -0.365 4.121 4.480 0.010 0.000 0.258 362 M C 0.175 176.450 176.300 -0.041 0.000 1.071 362 M CA 2.974 58.266 55.300 -0.013 0.000 1.100 362 M CB 0.057 32.670 32.600 0.022 0.000 1.292 362 M HN 0.114 8.401 8.290 -0.004 0.000 0.415 363 D N -5.893 114.486 120.400 -0.034 0.000 2.085 363 D HA 0.055 4.662 4.640 -0.054 0.000 0.083 363 D C -0.970 175.316 176.300 -0.023 0.000 1.492 363 D CA 0.390 54.368 54.000 -0.036 0.000 1.029 363 D CB 0.348 41.133 40.800 -0.025 0.000 2.898 363 D HN -0.134 8.224 8.370 -0.020 0.000 0.207 364 S N -1.291 114.405 115.700 -0.008 0.000 2.752 364 S HA 0.119 4.604 4.470 0.025 0.000 0.242 364 S C -0.571 174.047 174.600 0.031 0.000 0.914 364 S CA 0.230 58.435 58.200 0.009 0.000 1.427 364 S CB 2.093 65.284 63.200 -0.016 0.000 1.244 364 S HN -0.080 8.226 8.310 -0.007 0.000 0.655 365 S N 2.149 117.868 115.700 0.031 0.000 2.517 365 S HA 0.075 4.574 4.470 0.049 0.000 0.228 365 S C 1.157 175.819 174.600 0.103 0.000 1.060 365 S CA 1.207 59.439 58.200 0.054 0.000 0.937 365 S CB 0.367 63.578 63.200 0.019 0.000 0.840 365 S HN -0.242 8.079 8.310 0.019 0.000 0.546 366 A N 1.596 124.456 122.820 0.067 0.000 1.883 366 A HA -0.148 4.211 4.320 0.064 0.000 0.217 366 A C 1.249 178.874 177.584 0.068 0.000 1.186 366 A CA 3.060 55.136 52.037 0.063 0.000 0.624 366 A CB -1.212 17.817 19.000 0.049 0.000 0.822 366 A HN 0.320 8.498 8.150 0.047 0.000 0.444 367 V N -4.473 115.481 119.914 0.067 0.000 2.626 367 V HA -0.235 3.905 4.120 0.034 0.000 0.252 367 V C 1.243 177.382 176.094 0.075 0.000 1.067 367 V CA 2.616 64.950 62.300 0.056 0.000 1.081 367 V CB -0.696 31.152 31.823 0.042 0.000 0.686 367 V HN -0.213 8.014 8.190 0.060 0.000 0.468 368 Y N 0.853 121.150 120.300 -0.004 0.000 2.184 368 Y HA -0.123 4.425 4.550 -0.004 0.000 0.290 368 Y C 1.780 177.679 175.900 -0.001 0.000 1.129 368 Y CA 3.436 61.534 58.100 -0.003 0.000 1.144 368 Y CB 0.525 38.982 38.460 -0.004 0.000 0.995 368 Y HN -0.500 7.784 8.280 0.220 0.128 0.513 369 V N -1.789 118.203 119.914 0.130 0.000 2.295 369 V HA -0.467 3.666 4.120 0.023 0.000 0.246 369 V C 1.946 178.020 176.094 -0.033 0.000 1.049 369 V CA 3.912 66.240 62.300 0.045 0.000 1.024 369 V CB -0.965 30.910 31.823 0.088 0.000 0.648 369 V HN 0.134 8.451 8.190 0.213 0.000 0.447 370 L N -0.901 120.315 121.223 -0.011 0.000 2.046 370 L HA -0.333 3.997 4.340 -0.016 0.000 0.208 370 L C 2.107 178.945 176.870 -0.053 0.000 1.077 370 L CA 3.430 58.257 54.840 -0.021 0.000 0.747 370 L CB -0.928 41.132 42.059 0.000 0.000 0.896 370 L HN -0.171 8.071 8.230 0.020 0.000 0.432 371 S N -1.018 114.634 115.700 -0.080 0.000 2.354 371 S HA -0.450 3.980 4.470 -0.068 0.000 0.219 371 S C 2.355 176.870 174.600 -0.141 0.000 1.035 371 S CA 3.447 61.584 58.200 -0.104 0.000 1.037 371 S CB -0.515 62.611 63.200 -0.122 0.000 0.956 371 S HN -0.206 8.064 8.310 -0.067 0.000 0.428 372 S N 1.896 117.454 115.700 -0.236 0.000 2.442 372 S HA -0.261 4.096 4.470 -0.188 0.000 0.236 372 S C 2.265 176.791 174.600 -0.123 0.000 1.007 372 S CA 2.837 60.904 58.200 -0.221 0.000 0.965 372 S CB -0.036 62.954 63.200 -0.349 0.000 0.773 372 S HN -0.370 7.743 8.310 -0.329 0.000 0.504 373 M N 2.380 121.922 119.600 -0.096 0.000 2.099 373 M HA -0.308 4.144 4.480 -0.047 0.000 0.262 373 M C 1.109 177.383 176.300 -0.043 0.000 1.067 373 M CA 2.688 57.956 55.300 -0.053 0.000 1.124 373 M CB -0.110 32.469 32.600 -0.034 0.000 1.353 373 M HN -0.335 7.750 8.290 -0.109 0.140 0.410 374 A N -3.250 119.544 122.820 -0.043 0.000 2.132 374 A HA -0.061 4.244 4.320 -0.025 0.000 0.213 374 A C 1.870 179.432 177.584 -0.036 0.000 1.154 374 A CA 1.792 53.810 52.037 -0.032 0.000 0.753 374 A CB -0.279 18.705 19.000 -0.026 0.000 0.826 374 A HN -0.369 7.751 8.150 -0.051 0.000 0.469 375 R N -3.279 117.190 120.500 -0.050 0.000 2.210 375 R HA -0.080 4.238 4.340 -0.038 0.000 0.203 375 R C 1.237 177.511 176.300 -0.044 0.000 1.010 375 R CA 0.068 56.139 56.100 -0.049 0.000 1.008 375 R CB -0.080 30.181 30.300 -0.065 0.000 0.923 375 R HN -0.271 7.823 8.270 -0.064 0.137 0.469 376 Q N -0.974 118.798 119.800 -0.046 0.000 1.856 376 Q HA -0.199 4.118 4.340 -0.038 0.000 0.233 376 Q C 0.687 176.673 176.000 -0.025 0.000 0.995 376 Q CA 1.946 57.727 55.803 -0.036 0.000 0.877 376 Q CB 0.586 29.303 28.738 -0.035 0.000 0.937 376 Q HN -0.379 7.829 8.270 -0.053 0.030 0.423 377 R N -3.946 116.541 120.500 -0.021 0.000 3.673 377 R HA -0.299 4.033 4.340 -0.013 0.000 0.551 377 R C 0.135 176.428 176.300 -0.012 0.000 0.241 377 R CA 1.292 57.383 56.100 -0.015 0.000 1.708 377 R CB -1.045 29.246 30.300 -0.015 0.000 0.969 377 R HN 0.043 8.299 8.270 -0.022 0.000 0.581 378 R N -1.565 118.929 120.500 -0.010 0.000 2.508 378 R HA 0.054 4.389 4.340 -0.008 0.000 0.300 378 R C -1.234 175.062 176.300 -0.007 0.000 0.970 378 R CA -0.151 55.945 56.100 -0.008 0.000 1.102 378 R CB 0.549 30.845 30.300 -0.006 0.000 1.246 378 R HN 0.287 8.551 8.270 -0.009 0.000 0.539 379 A N 0.954 123.769 122.820 -0.008 0.000 2.323 379 A HA 0.385 4.701 4.320 -0.006 0.000 0.305 379 A C -1.126 176.452 177.584 -0.009 0.000 1.275 379 A CA -0.607 51.425 52.037 -0.007 0.000 0.804 379 A CB 0.447 19.443 19.000 -0.007 0.000 1.152 379 A HN -0.193 7.893 8.150 -0.010 0.059 0.487 380 S N 0.000 115.695 115.700 -0.008 0.000 2.498 380 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 380 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 380 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 380 S HN 0.000 8.306 8.310 -0.007 0.000 0.517