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 2j11_17_C DATA FIRST_RESID 326 DATA SEQUENCE ESFGLGIRGR ERFEMFRELN EALELKDAQA G 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 326 E HA 0.000 4.127 4.350 -0.372 0.000 0.291 326 E C 0.000 176.138 176.600 -0.770 0.000 1.382 326 E CA 0.000 56.137 56.400 -0.438 0.000 0.976 326 E CB 0.000 29.467 29.700 -0.389 0.000 0.812 327 S N 4.153 119.499 115.700 -0.590 0.000 2.465 327 S HA 0.267 4.562 4.470 -0.292 0.000 0.279 327 S C -0.460 173.803 174.600 -0.562 0.000 1.201 327 S CA 0.153 58.094 58.200 -0.431 0.000 1.053 327 S CB 0.057 63.143 63.200 -0.191 0.000 0.953 327 S HN 0.165 8.218 8.310 -0.429 0.000 0.488 328 F N 3.330 123.275 119.950 -0.009 0.000 2.480 328 F HA 0.160 4.684 4.527 -0.005 0.000 0.329 328 F C 0.379 176.178 175.800 -0.002 0.000 1.091 328 F CA -0.481 57.513 58.000 -0.009 0.000 0.972 328 F CB 1.475 40.462 39.000 -0.021 0.000 1.150 328 F HN 0.073 8.398 8.300 0.040 0.000 0.467 329 G N 2.220 111.126 108.800 0.176 0.000 2.428 329 G HA2 0.173 4.189 3.960 0.094 0.000 0.320 329 G HA3 0.173 4.202 3.960 0.116 0.000 0.320 329 G C -1.230 173.737 174.900 0.111 0.000 1.098 329 G CA -0.495 44.678 45.100 0.120 0.000 0.984 329 G HN 0.144 8.544 8.290 0.184 0.000 0.444 330 L N 2.613 123.898 121.223 0.104 0.000 2.312 330 L HA 0.217 4.591 4.340 0.058 0.000 0.281 330 L C 0.708 177.648 176.870 0.116 0.000 1.070 330 L CA -0.476 54.410 54.840 0.077 0.000 0.805 330 L CB 1.678 43.751 42.059 0.023 0.000 1.174 330 L HN 0.076 8.373 8.230 0.112 0.000 0.434 331 G N 4.675 113.530 108.800 0.092 0.000 3.058 331 G HA2 0.184 4.187 3.960 0.073 0.000 0.316 331 G HA3 0.184 4.214 3.960 0.117 0.000 0.316 331 G C -0.915 174.057 174.900 0.119 0.000 0.951 331 G CA -0.598 44.562 45.100 0.100 0.000 1.535 331 G HN 0.258 8.587 8.290 0.064 0.000 0.500 332 I N 3.145 123.833 120.570 0.197 0.000 2.342 332 I HA -0.106 4.171 4.170 0.179 0.000 0.291 332 I C 0.032 176.246 176.117 0.161 0.000 1.010 332 I CA -0.201 61.239 61.300 0.234 0.000 1.308 332 I CB 0.775 39.039 38.000 0.440 0.000 1.400 332 I HN -0.574 7.790 8.210 0.257 0.000 0.488 333 R N 6.810 127.378 120.500 0.114 0.000 2.702 333 R HA 0.115 4.475 4.340 0.034 0.000 0.314 333 R C -0.662 175.673 176.300 0.059 0.000 1.152 333 R CA -0.759 55.377 56.100 0.061 0.000 1.097 333 R CB 0.183 30.509 30.300 0.044 0.000 1.343 333 R HN 0.284 8.625 8.270 0.119 0.000 0.575 334 G N -1.625 107.234 108.800 0.098 0.000 2.643 334 G HA2 0.342 4.361 3.960 0.099 0.000 0.305 334 G HA3 0.342 4.328 3.960 0.043 0.000 0.305 334 G C -0.344 174.606 174.900 0.085 0.000 1.387 334 G CA -0.719 44.429 45.100 0.081 0.000 0.982 334 G HN -0.423 7.864 8.290 0.156 0.097 0.501 335 R N 3.717 124.232 120.500 0.025 0.000 2.075 335 R HA -0.282 4.052 4.340 -0.010 0.000 0.226 335 R C 0.730 177.052 176.300 0.037 0.000 1.114 335 R CA 2.577 58.684 56.100 0.012 0.000 0.972 335 R CB -0.536 29.750 30.300 -0.023 0.000 0.869 335 R HN 0.409 8.685 8.270 0.010 0.000 0.437 336 E N 1.287 121.488 120.200 0.002 0.000 2.015 336 E HA -0.270 4.058 4.350 -0.037 0.000 0.191 336 E C 2.072 178.597 176.600 -0.126 0.000 0.991 336 E CA 3.483 59.858 56.400 -0.041 0.000 0.802 336 E CB -0.374 29.304 29.700 -0.037 0.000 0.759 336 E HN 0.522 8.885 8.360 0.004 0.000 0.447 337 R N -3.392 117.026 120.500 -0.136 0.000 2.091 337 R HA -0.288 3.752 4.340 -0.500 0.000 0.238 337 R C 2.189 177.997 176.300 -0.819 0.000 1.136 337 R CA 2.690 58.554 56.100 -0.392 0.000 0.959 337 R CB -1.038 29.239 30.300 -0.038 0.000 0.856 337 R HN 0.034 8.278 8.270 -0.044 0.000 0.437 338 F N 1.070 120.826 119.950 -0.323 0.000 2.234 338 F HA -0.272 4.335 4.527 0.132 0.000 0.299 338 F C 1.487 177.171 175.800 -0.192 0.000 1.087 338 F CA 3.052 60.983 58.000 -0.116 0.000 1.340 338 F CB 0.388 39.414 39.000 0.043 0.000 1.031 338 F HN -0.491 7.875 8.300 0.120 0.007 0.500 339 E N -0.516 119.713 120.200 0.048 0.000 2.110 339 E HA -0.431 4.014 4.350 0.159 0.000 0.193 339 E C 2.408 178.915 176.600 -0.154 0.000 0.988 339 E CA 3.355 59.764 56.400 0.015 0.000 0.804 339 E CB -0.256 29.447 29.700 0.005 0.000 0.745 339 E HN -0.300 7.963 8.360 0.039 0.120 0.458 340 M N -1.145 118.242 119.600 -0.355 0.000 2.067 340 M HA -0.401 3.972 4.480 -0.179 0.000 0.260 340 M C 2.232 178.390 176.300 -0.236 0.000 1.069 340 M CA 4.477 59.575 55.300 -0.335 0.000 1.117 340 M CB 0.012 32.340 32.600 -0.454 0.000 1.334 340 M HN -0.575 7.339 8.290 -0.460 0.100 0.407 341 F N -3.274 116.600 119.950 -0.128 0.000 2.250 341 F HA -0.323 4.129 4.527 -0.124 0.000 0.301 341 F C 2.389 178.056 175.800 -0.222 0.000 1.077 341 F CA 1.782 59.670 58.000 -0.187 0.000 1.348 341 F CB -1.670 37.172 39.000 -0.264 0.000 1.040 341 F HN -0.469 7.054 8.300 -1.294 0.000 0.509 342 R N -0.211 120.198 120.500 -0.151 0.000 2.062 342 R HA -0.361 3.896 4.340 -0.139 0.000 0.229 342 R C 1.778 178.061 176.300 -0.029 0.000 1.128 342 R CA 3.627 59.658 56.100 -0.115 0.000 0.960 342 R CB -0.250 30.023 30.300 -0.046 0.000 0.855 342 R HN -0.094 7.911 8.270 -0.234 0.123 0.432 343 E N -0.225 119.959 120.200 -0.027 0.000 2.150 343 E HA -0.254 4.097 4.350 0.001 0.000 0.193 343 E C 2.713 179.313 176.600 -0.000 0.000 0.985 343 E CA 3.001 59.395 56.400 -0.009 0.000 0.814 343 E CB -0.197 29.493 29.700 -0.017 0.000 0.752 343 E HN -0.387 7.942 8.360 -0.052 0.000 0.466 344 L N -1.593 119.634 121.223 0.007 0.000 2.141 344 L HA -0.362 3.988 4.340 0.018 0.000 0.209 344 L C 1.817 178.698 176.870 0.019 0.000 1.094 344 L CA 3.424 58.278 54.840 0.024 0.000 0.763 344 L CB -0.088 42.007 42.059 0.059 0.000 0.908 344 L HN 0.208 8.420 8.230 0.001 0.019 0.437 345 N N -1.022 117.686 118.700 0.013 0.000 2.106 345 N HA -0.369 4.377 4.740 0.011 0.000 0.188 345 N C 2.046 177.562 175.510 0.009 0.000 1.029 345 N CA 3.678 56.733 53.050 0.008 0.000 0.848 345 N CB 0.048 38.533 38.487 -0.003 0.000 1.007 345 N HN -0.431 7.846 8.380 0.009 0.108 0.423 346 E N -0.054 120.152 120.200 0.009 0.000 2.106 346 E HA -0.281 4.076 4.350 0.012 0.000 0.192 346 E C 1.822 178.428 176.600 0.010 0.000 0.984 346 E CA 2.909 59.316 56.400 0.011 0.000 0.806 346 E CB -0.124 29.584 29.700 0.013 0.000 0.750 346 E HN -0.557 7.807 8.360 0.007 0.000 0.458 347 A N -0.305 122.521 122.820 0.009 0.000 1.968 347 A HA -0.124 4.200 4.320 0.007 0.000 0.217 347 A C 2.155 179.744 177.584 0.009 0.000 1.169 347 A CA 2.832 54.874 52.037 0.008 0.000 0.638 347 A CB -0.607 18.398 19.000 0.008 0.000 0.812 347 A HN -0.161 7.980 8.150 0.009 0.013 0.446 348 L N -1.766 119.463 121.223 0.010 0.000 2.093 348 L HA -0.249 4.097 4.340 0.009 0.000 0.208 348 L C 2.226 179.101 176.870 0.009 0.000 1.085 348 L CA 2.778 57.624 54.840 0.010 0.000 0.755 348 L CB -1.008 41.058 42.059 0.011 0.000 0.904 348 L HN -0.085 8.033 8.230 0.011 0.119 0.435 349 E N -0.971 119.234 120.200 0.009 0.000 2.204 349 E HA -0.233 4.121 4.350 0.008 0.000 0.194 349 E C 2.583 179.187 176.600 0.007 0.000 0.989 349 E CA 2.713 59.118 56.400 0.008 0.000 0.824 349 E CB -0.255 29.450 29.700 0.008 0.000 0.756 349 E HN -0.581 7.785 8.360 0.009 0.000 0.477 350 L N -0.803 120.424 121.223 0.007 0.000 2.109 350 L HA -0.212 4.131 4.340 0.006 0.000 0.207 350 L C 1.670 178.543 176.870 0.005 0.000 1.086 350 L CA 2.413 57.257 54.840 0.006 0.000 0.760 350 L CB -0.519 41.544 42.059 0.006 0.000 0.910 350 L HN -0.575 7.539 8.230 0.008 0.121 0.437 351 K N -0.356 120.048 120.400 0.006 0.000 2.097 351 K HA -0.389 3.934 4.320 0.005 0.000 0.206 351 K C 1.956 178.559 176.600 0.005 0.000 1.049 351 K CA 3.677 59.967 56.287 0.005 0.000 0.933 351 K CB -0.265 32.238 32.500 0.005 0.000 0.717 351 K HN -0.602 7.652 8.250 0.006 0.000 0.442 352 D N -1.050 119.353 120.400 0.005 0.000 2.144 352 D HA -0.238 4.405 4.640 0.004 0.000 0.199 352 D C 0.734 177.037 176.300 0.004 0.000 0.984 352 D CA 3.318 57.321 54.000 0.005 0.000 0.834 352 D CB -0.084 40.719 40.800 0.005 0.000 0.955 352 D HN -0.628 7.730 8.370 0.006 0.015 0.465 353 A N -3.502 119.320 122.820 0.004 0.000 1.968 353 A HA -0.146 4.176 4.320 0.003 0.000 0.217 353 A C 1.168 178.754 177.584 0.003 0.000 1.169 353 A CA 1.980 54.019 52.037 0.004 0.000 0.638 353 A CB -0.159 18.843 19.000 0.004 0.000 0.812 353 A HN -0.821 7.224 8.150 0.004 0.108 0.446 354 Q N -2.268 117.534 119.800 0.003 0.000 2.187 354 Q HA -0.133 4.209 4.340 0.003 0.000 0.199 354 Q C 0.259 176.260 176.000 0.003 0.000 0.957 354 Q CA 1.670 57.475 55.803 0.003 0.000 0.857 354 Q CB 0.829 29.569 28.738 0.003 0.000 0.929 354 Q HN -0.450 7.703 8.270 0.004 0.119 0.453 355 A N -1.271 121.551 122.820 0.003 0.000 2.378 355 A HA 0.198 4.520 4.320 0.002 0.000 0.293 355 A C -1.726 175.859 177.584 0.003 0.000 1.250 355 A CA -0.128 51.911 52.037 0.003 0.000 0.915 355 A CB 1.822 20.824 19.000 0.003 0.000 1.402 355 A HN -0.171 7.981 8.150 0.003 0.000 0.502 356 G N 0.000 108.801 108.800 0.002 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 356 G CA 0.000 45.101 45.100 0.002 0.000 0.502 356 G HN 0.000 8.291 8.290 0.002 0.000 0.925