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 1mtp_1_B DATA FIRST_RESID 333 DATA SEQUENCE TIRFSVDRPF HIVVRRRGAI LFLGSIADPH DPGPA 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 333 T HA 0.000 nan 4.350 nan 0.000 0.228 333 T C 0.000 174.714 174.700 0.023 0.000 1.109 333 T CA 0.000 62.108 62.100 0.014 0.000 1.349 333 T CB 0.000 68.875 68.868 0.011 0.000 0.612 334 I N 3.264 123.853 120.570 0.031 0.000 2.353 334 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 334 I C 0.468 176.629 176.117 0.074 0.000 0.992 334 I CA -0.586 60.745 61.300 0.052 0.000 1.268 334 I CB 1.272 39.310 38.000 0.064 0.000 1.387 334 I HN 0.272 nan 8.210 nan 0.000 0.478 335 R N 5.660 126.205 120.500 0.075 0.000 2.254 335 R HA 0.328 4.668 4.340 -0.000 0.000 0.318 335 R C -1.604 174.777 176.300 0.135 0.000 1.031 335 R CA -0.331 55.817 56.100 0.080 0.000 0.905 335 R CB 0.708 31.028 30.300 0.033 0.000 1.050 335 R HN 0.464 nan 8.270 nan 0.000 0.456 336 F N 3.603 123.538 119.950 -0.025 0.000 2.552 336 F HA 0.243 4.770 4.527 -0.000 0.000 0.369 336 F C -0.668 175.103 175.800 -0.050 0.000 1.112 336 F CA -0.319 57.662 58.000 -0.032 0.000 1.129 336 F CB 1.463 40.444 39.000 -0.032 0.000 1.360 336 F HN 0.395 nan 8.300 nan 0.000 0.473 337 S N 4.648 120.239 115.700 -0.181 0.000 2.404 337 S HA 0.381 4.851 4.470 -0.000 0.000 0.309 337 S C -0.273 174.171 174.600 -0.259 0.000 1.076 337 S CA -0.537 57.573 58.200 -0.149 0.000 1.095 337 S CB 0.464 63.602 63.200 -0.104 0.000 0.972 337 S HN 0.345 nan 8.310 nan 0.000 0.484 338 V N 6.101 125.878 119.914 -0.228 0.000 2.055 338 V HA 0.146 4.266 4.120 -0.000 0.000 0.248 338 V C 0.352 176.328 176.094 -0.197 0.000 1.476 338 V CA -0.236 61.883 62.300 -0.303 0.000 1.417 338 V CB -0.551 30.997 31.823 -0.459 0.000 1.465 338 V HN 0.911 nan 8.190 nan 0.000 0.502 339 D N 1.745 122.072 120.400 -0.122 0.000 2.424 339 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 339 D C 0.558 176.857 176.300 -0.003 0.000 1.150 339 D CA -0.387 53.582 54.000 -0.051 0.000 0.831 339 D CB 0.330 41.097 40.800 -0.055 0.000 0.981 339 D HN 0.645 nan 8.370 nan 0.000 0.500 340 R N -2.191 118.330 120.500 0.035 0.000 2.747 340 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 340 R C -3.143 173.246 176.300 0.148 0.000 1.032 340 R CA -1.962 54.175 56.100 0.062 0.000 0.896 340 R CB -0.684 29.627 30.300 0.017 0.000 1.253 340 R HN -0.320 nan 8.270 nan 0.000 0.461 341 P HA -0.073 nan 4.420 nan 0.000 0.259 341 P C -1.211 176.101 177.300 0.019 0.000 1.163 341 P CA 0.569 63.661 63.100 -0.013 0.000 0.760 341 P CB 0.024 31.677 31.700 -0.079 0.000 0.762 342 F N 0.758 120.572 119.950 -0.227 0.000 2.675 342 F HA 0.715 5.242 4.527 0.000 0.000 0.324 342 F C -0.515 175.019 175.800 -0.444 0.000 1.106 342 F CA -1.280 56.581 58.000 -0.231 0.000 0.970 342 F CB 1.141 40.114 39.000 -0.045 0.000 1.385 342 F HN 0.232 nan 8.300 nan 0.000 0.489 343 H N 0.722 119.930 119.070 0.229 0.000 2.622 343 H HA 0.737 5.293 4.556 -0.000 0.000 0.363 343 H C -1.260 174.210 175.328 0.236 0.000 1.151 343 H CA -0.828 55.283 56.048 0.105 0.000 1.184 343 H CB 2.442 32.255 29.762 0.085 0.000 1.643 343 H HN 0.902 nan 8.280 nan 0.000 0.531 344 I N 2.235 122.958 120.570 0.255 0.000 2.582 344 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 344 I C -1.417 174.808 176.117 0.180 0.000 1.066 344 I CA -0.934 60.512 61.300 0.244 0.000 1.053 344 I CB 1.360 39.513 38.000 0.256 0.000 1.241 344 I HN 0.370 nan 8.210 nan 0.000 0.421 345 V N 7.695 127.703 119.914 0.156 0.000 2.409 345 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 345 V C -0.370 175.798 176.094 0.122 0.000 1.017 345 V CA -0.653 61.723 62.300 0.126 0.000 0.841 345 V CB 1.472 33.351 31.823 0.093 0.000 1.003 345 V HN 0.438 nan 8.190 nan 0.000 0.426 346 V N 6.949 126.957 119.914 0.157 0.000 2.364 346 V HA 0.590 4.710 4.120 -0.000 0.000 0.272 346 V C 0.324 176.487 176.094 0.115 0.000 1.036 346 V CA -0.450 61.950 62.300 0.166 0.000 0.880 346 V CB 1.035 33.037 31.823 0.299 0.000 0.991 346 V HN 1.020 nan 8.190 nan 0.000 0.460 347 R N 4.212 124.757 120.500 0.076 0.000 2.837 347 R HA 0.919 5.258 4.340 -0.000 0.000 0.271 347 R C -0.852 175.467 176.300 0.033 0.000 0.993 347 R CA -1.189 54.936 56.100 0.041 0.000 0.931 347 R CB 2.504 32.822 30.300 0.029 0.000 1.206 347 R HN 0.564 nan 8.270 nan 0.000 0.474 348 R N 0.917 121.426 120.500 0.016 0.000 2.522 348 R HA 0.263 4.603 4.340 -0.000 0.000 0.273 348 R C -0.900 175.402 176.300 0.003 0.000 1.133 348 R CA -0.634 55.474 56.100 0.013 0.000 0.969 348 R CB 1.256 31.567 30.300 0.017 0.000 1.235 348 R HN 0.886 nan 8.270 nan 0.000 0.433 349 R N 2.761 123.263 120.500 0.003 0.000 3.405 349 R HA -0.246 4.094 4.340 -0.000 0.000 0.258 349 R C 0.645 176.942 176.300 -0.004 0.000 1.030 349 R CA 1.114 57.214 56.100 -0.001 0.000 0.691 349 R CB -1.655 28.644 30.300 -0.002 0.000 1.093 349 R HN 1.173 nan 8.270 nan 0.000 0.448 350 G N -2.406 106.392 108.800 -0.003 0.000 2.176 350 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 350 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 350 G C 0.125 175.019 174.900 -0.011 0.000 0.979 350 G CA 0.141 45.238 45.100 -0.006 0.000 0.641 350 G HN 0.908 nan 8.290 nan 0.000 0.530 351 A N -0.166 122.645 122.820 -0.015 0.000 2.340 351 A HA 0.824 5.144 4.320 -0.000 0.000 0.331 351 A C 0.018 177.584 177.584 -0.030 0.000 1.140 351 A CA -0.655 51.365 52.037 -0.027 0.000 0.801 351 A CB 0.902 19.879 19.000 -0.038 0.000 1.234 351 A HN 0.679 nan 8.150 nan 0.000 0.469 352 I N 3.572 124.117 120.570 -0.041 0.000 2.291 352 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 352 I C 0.693 176.743 176.117 -0.113 0.000 1.050 352 I CA -0.060 61.216 61.300 -0.040 0.000 1.245 352 I CB 0.802 38.788 38.000 -0.022 0.000 1.405 352 I HN 0.696 nan 8.210 nan 0.000 0.478 353 L N 5.919 127.058 121.223 -0.139 0.000 2.072 353 L HA 0.073 4.413 4.340 -0.000 0.000 0.205 353 L C -0.103 176.283 176.870 -0.806 0.000 1.079 353 L CA 1.339 55.942 54.840 -0.396 0.000 0.752 353 L CB -0.144 41.774 42.059 -0.235 0.000 0.906 353 L HN 0.377 nan 8.230 nan 0.000 0.436 354 F N -0.592 119.370 119.950 0.019 0.000 2.581 354 F HA 0.527 5.053 4.527 -0.000 0.000 0.311 354 F C -0.655 175.162 175.800 0.028 0.000 1.113 354 F CA -0.785 57.228 58.000 0.021 0.000 0.935 354 F CB 2.002 41.016 39.000 0.023 0.000 1.232 354 F HN -0.357 nan 8.300 nan 0.000 0.445 355 L N 2.649 123.979 121.223 0.180 0.000 2.406 355 L HA 0.949 5.289 4.340 -0.000 0.000 0.272 355 L C -0.596 176.344 176.870 0.116 0.000 0.980 355 L CA -0.116 54.798 54.840 0.124 0.000 0.831 355 L CB 1.589 43.690 42.059 0.069 0.000 1.253 355 L HN 0.660 nan 8.230 nan 0.000 0.406 356 G N 1.905 110.767 108.800 0.103 0.000 2.619 356 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 356 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 356 G C -1.632 173.265 174.900 -0.004 0.000 1.334 356 G CA -0.596 44.528 45.100 0.041 0.000 0.934 356 G HN 0.476 nan 8.290 nan 0.000 0.476 357 S N 0.662 116.309 115.700 -0.088 0.000 2.707 357 S HA 0.476 4.946 4.470 -0.000 0.000 0.312 357 S C -0.397 173.984 174.600 -0.364 0.000 1.116 357 S CA -0.515 57.540 58.200 -0.241 0.000 1.078 357 S CB 0.799 63.959 63.200 -0.067 0.000 0.997 357 S HN 0.433 nan 8.310 nan 0.000 0.477 358 I N 2.749 122.910 120.570 -0.683 0.000 2.336 358 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 358 I C 0.892 176.694 176.117 -0.524 0.000 0.991 358 I CA -0.490 60.407 61.300 -0.672 0.000 1.227 358 I CB 0.883 38.233 38.000 -1.085 0.000 1.366 358 I HN 0.727 nan 8.210 nan 0.000 0.466 359 A N 4.194 126.864 122.820 -0.251 0.000 2.141 359 A HA 0.179 4.499 4.320 -0.000 0.000 0.201 359 A C 0.476 178.032 177.584 -0.047 0.000 1.344 359 A CA 0.216 52.174 52.037 -0.131 0.000 0.971 359 A CB 0.388 19.328 19.000 -0.100 0.000 1.035 359 A HN 0.631 nan 8.150 nan 0.000 0.480 360 D N 1.273 121.654 120.400 -0.033 0.000 2.363 360 D HA 0.362 5.002 4.640 -0.000 0.000 0.258 360 D C -2.879 173.445 176.300 0.042 0.000 1.259 360 D CA -1.057 52.950 54.000 0.012 0.000 0.921 360 D CB 0.916 41.723 40.800 0.011 0.000 1.201 360 D HN -0.002 nan 8.370 nan 0.000 0.524 361 P HA 0.019 nan 4.420 nan 0.000 0.258 361 P C -0.443 176.910 177.300 0.088 0.000 1.187 361 P CA 0.246 63.404 63.100 0.097 0.000 0.767 361 P CB 0.156 31.929 31.700 0.121 0.000 0.770 362 H N 3.076 122.156 119.070 0.017 0.000 2.519 362 H HA 0.175 4.731 4.556 -0.000 0.000 0.316 362 H C -0.643 174.692 175.328 0.011 0.000 1.065 362 H CA -0.606 55.447 56.048 0.009 0.000 1.264 362 H CB 0.814 30.576 29.762 -0.000 0.000 1.413 362 H HN 0.285 nan 8.280 nan 0.000 0.465 363 D N 6.485 126.737 120.400 -0.245 0.000 2.339 363 D HA 0.068 4.708 4.640 -0.000 0.000 0.256 363 D C -1.244 175.041 176.300 -0.025 0.000 1.214 363 D CA -1.557 52.381 54.000 -0.103 0.000 0.877 363 D CB 1.347 42.074 40.800 -0.123 0.000 1.111 363 D HN 0.439 nan 8.370 nan 0.000 0.478 364 P HA 0.206 nan 4.420 nan 0.000 0.240 364 P C 0.372 177.692 177.300 0.032 0.000 1.190 364 P CA 0.106 63.252 63.100 0.078 0.000 0.781 364 P CB 0.284 32.022 31.700 0.064 0.000 0.931 365 G N 1.684 110.489 108.800 0.008 0.000 2.663 365 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 365 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 365 G C -2.862 172.039 174.900 0.001 0.000 1.288 365 G CA -0.712 44.388 45.100 -0.001 0.000 0.836 365 G HN 0.156 nan 8.290 nan 0.000 0.584 366 P HA 0.485 nan 4.420 nan 0.000 0.267 366 P C 0.721 178.022 177.300 0.001 0.000 1.200 366 P CA 0.643 63.742 63.100 -0.001 0.000 0.772 366 P CB 0.584 32.282 31.700 -0.003 0.000 0.855 367 A N 0.000 122.820 122.820 0.001 0.000 0.000 367 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 367 A CA 0.000 52.037 52.037 0.001 0.000 0.000 367 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 367 A HN 0.000 nan 8.150 nan 0.000 0.000