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 1z96_1_A DATA FIRST_RESID 295 DATA SEQUENCE GLNSKIAQLV SMGFDPLEAA QALDAANGDL DVAASFLL 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 295 G HA2 0.000 nan 3.960 nan 0.000 0.244 295 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 295 G C 0.000 174.905 174.900 0.008 0.000 0.946 295 G CA 0.000 45.104 45.100 0.007 0.000 0.502 296 L N 2.170 123.397 121.223 0.007 0.000 2.017 296 L HA 0.163 4.503 4.340 0.000 0.000 0.208 296 L C 2.155 179.032 176.870 0.012 0.000 1.073 296 L CA 2.484 57.329 54.840 0.008 0.000 0.745 296 L CB -0.682 41.380 42.059 0.005 0.000 0.894 296 L HN 0.212 nan 8.230 nan 0.000 0.432 297 N N -0.852 117.855 118.700 0.012 0.000 2.166 297 N HA -0.180 4.560 4.740 0.000 0.000 0.186 297 N C 2.064 177.584 175.510 0.017 0.000 1.019 297 N CA 1.389 54.448 53.050 0.014 0.000 0.856 297 N CB -0.453 38.041 38.487 0.012 0.000 0.993 297 N HN 0.441 nan 8.380 nan 0.000 0.426 298 S N 0.780 116.490 115.700 0.016 0.000 2.368 298 S HA -0.077 4.393 4.470 0.000 0.000 0.225 298 S C 1.720 176.333 174.600 0.023 0.000 1.030 298 S CA 1.212 59.423 58.200 0.018 0.000 0.999 298 S CB 0.065 63.274 63.200 0.014 0.000 0.844 298 S HN 0.275 nan 8.310 nan 0.000 0.459 299 K N 0.420 120.834 120.400 0.022 0.000 2.057 299 K HA 0.048 4.368 4.320 0.000 0.000 0.206 299 K C 2.017 178.640 176.600 0.038 0.000 1.050 299 K CA 1.492 57.796 56.287 0.028 0.000 0.935 299 K CB -0.306 32.206 32.500 0.022 0.000 0.715 299 K HN 0.405 nan 8.250 nan 0.000 0.439 300 I N 1.248 121.838 120.570 0.034 0.000 2.163 300 I HA -0.316 3.854 4.170 0.000 0.000 0.243 300 I C 2.526 178.675 176.117 0.053 0.000 1.085 300 I CA 1.254 62.580 61.300 0.043 0.000 1.347 300 I CB -0.441 37.580 38.000 0.034 0.000 1.044 300 I HN 0.165 nan 8.210 nan 0.000 0.408 301 A N 0.033 122.878 122.820 0.041 0.000 1.908 301 A HA -0.252 4.068 4.320 0.000 0.000 0.218 301 A C 2.295 179.906 177.584 0.046 0.000 1.181 301 A CA 1.483 53.543 52.037 0.038 0.000 0.627 301 A CB -0.537 18.479 19.000 0.027 0.000 0.818 301 A HN 0.431 nan 8.150 nan 0.000 0.445 302 Q N -0.399 119.430 119.800 0.048 0.000 2.061 302 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 302 Q C 2.219 178.272 176.000 0.089 0.000 0.984 302 Q CA 1.546 57.382 55.803 0.055 0.000 0.846 302 Q CB -0.416 28.353 28.738 0.051 0.000 0.902 302 Q HN 0.745 nan 8.270 nan 0.000 0.421 303 L N -0.206 121.090 121.223 0.121 0.000 2.056 303 L HA -0.146 4.194 4.340 0.000 0.000 0.207 303 L C 2.472 179.482 176.870 0.234 0.000 1.078 303 L CA 0.610 55.587 54.840 0.228 0.000 0.749 303 L CB -0.508 41.669 42.059 0.196 0.000 0.901 303 L HN 0.014 nan 8.230 nan 0.000 0.433 304 V N -0.911 119.085 119.914 0.137 0.000 2.392 304 V HA -0.268 3.852 4.120 0.000 0.000 0.249 304 V C 2.496 178.604 176.094 0.022 0.000 1.059 304 V CA 1.929 64.280 62.300 0.085 0.000 1.051 304 V CB -0.410 31.449 31.823 0.059 0.000 0.658 304 V HN 0.377 nan 8.190 nan 0.000 0.455 305 S N -0.496 115.218 115.700 0.022 0.000 2.474 305 S HA -0.046 4.424 4.470 0.000 0.000 0.235 305 S C 1.708 176.278 174.600 -0.050 0.000 0.997 305 S CA 1.254 59.448 58.200 -0.009 0.000 0.949 305 S CB -0.286 62.917 63.200 0.005 0.000 0.766 305 S HN 0.551 nan 8.310 nan 0.000 0.517 306 M N 0.035 119.594 119.600 -0.068 0.000 2.556 306 M HA 0.179 4.659 4.480 0.000 0.000 0.245 306 M C 1.564 177.600 176.300 -0.440 0.000 1.128 306 M CA 0.589 55.770 55.300 -0.197 0.000 1.069 306 M CB 0.226 32.746 32.600 -0.132 0.000 1.469 306 M HN 0.447 nan 8.290 nan 0.000 0.494 307 G N 0.376 108.971 108.800 -0.342 0.000 2.179 307 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 307 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 307 G C -0.023 174.661 174.900 -0.360 0.000 0.990 307 G CA -0.689 44.203 45.100 -0.347 0.000 0.646 307 G HN 0.380 nan 8.290 nan 0.000 0.517 308 F N 1.639 121.590 119.950 0.001 0.000 2.380 308 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 308 F C 0.767 176.571 175.800 0.007 0.000 1.136 308 F CA -0.743 57.259 58.000 0.003 0.000 1.171 308 F CB 0.628 39.633 39.000 0.008 0.000 1.230 308 F HN -0.092 nan 8.300 nan 0.000 0.554 309 D N 2.271 122.805 120.400 0.223 0.000 2.304 309 D HA 0.147 4.787 4.640 0.000 0.000 0.247 309 D C -1.581 174.783 176.300 0.107 0.000 1.089 309 D CA -1.446 52.626 54.000 0.120 0.000 0.910 309 D CB 1.119 41.972 40.800 0.088 0.000 1.199 309 D HN 0.144 nan 8.370 nan 0.000 0.426 310 P HA -0.170 nan 4.420 nan 0.000 0.215 310 P C 1.554 178.884 177.300 0.049 0.000 1.157 310 P CA 0.684 63.819 63.100 0.058 0.000 0.874 310 P CB 0.262 31.987 31.700 0.041 0.000 0.790 311 L N 0.378 121.627 121.223 0.043 0.000 2.027 311 L HA -0.159 4.181 4.340 0.000 0.000 0.206 311 L C 2.347 179.239 176.870 0.036 0.000 1.074 311 L CA 1.892 56.752 54.840 0.034 0.000 0.745 311 L CB -1.481 40.595 42.059 0.029 0.000 0.898 311 L HN 0.046 nan 8.230 nan 0.000 0.433 312 E N -0.486 119.741 120.200 0.045 0.000 2.118 312 E HA -0.241 4.109 4.350 0.000 0.000 0.195 312 E C 1.953 178.566 176.600 0.022 0.000 0.992 312 E CA 1.307 57.730 56.400 0.038 0.000 0.804 312 E CB -0.563 29.162 29.700 0.041 0.000 0.741 312 E HN 0.481 nan 8.360 nan 0.000 0.458 313 A N 1.950 124.791 122.820 0.036 0.000 1.858 313 A HA -0.045 4.275 4.320 0.000 0.000 0.216 313 A C 2.586 180.181 177.584 0.019 0.000 1.190 313 A CA 2.094 54.147 52.037 0.027 0.000 0.617 313 A CB -0.999 18.046 19.000 0.075 0.000 0.827 313 A HN 0.450 nan 8.150 nan 0.000 0.443 314 A N -0.811 122.023 122.820 0.024 0.000 1.908 314 A HA -0.238 4.082 4.320 0.000 0.000 0.218 314 A C 2.136 179.722 177.584 0.003 0.000 1.181 314 A CA 1.790 53.836 52.037 0.014 0.000 0.627 314 A CB -0.603 18.406 19.000 0.015 0.000 0.818 314 A HN 0.674 nan 8.150 nan 0.000 0.445 315 Q N -0.820 118.984 119.800 0.006 0.000 2.119 315 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 315 Q C 2.438 178.425 176.000 -0.022 0.000 0.972 315 Q CA 1.211 57.011 55.803 -0.004 0.000 0.847 315 Q CB -0.362 28.382 28.738 0.010 0.000 0.903 315 Q HN 0.689 nan 8.270 nan 0.000 0.433 316 A N 0.869 123.689 122.820 0.000 0.000 1.902 316 A HA -0.160 4.160 4.320 0.000 0.000 0.217 316 A C 2.055 179.616 177.584 -0.038 0.000 1.181 316 A CA 1.098 53.130 52.037 -0.007 0.000 0.623 316 A CB -0.653 18.379 19.000 0.054 0.000 0.818 316 A HN 0.283 nan 8.150 nan 0.000 0.443 317 L N -0.656 120.555 121.223 -0.020 0.000 2.083 317 L HA -0.195 4.145 4.340 0.000 0.000 0.209 317 L C 2.372 179.223 176.870 -0.031 0.000 1.083 317 L CA 1.696 56.524 54.840 -0.019 0.000 0.752 317 L CB -0.507 41.550 42.059 -0.004 0.000 0.899 317 L HN 0.504 nan 8.230 nan 0.000 0.433 318 D N 0.032 120.412 120.400 -0.033 0.000 2.092 318 D HA -0.224 4.416 4.640 0.000 0.000 0.193 318 D C 2.185 178.449 176.300 -0.060 0.000 0.994 318 D CA 1.534 55.511 54.000 -0.039 0.000 0.828 318 D CB 0.075 40.855 40.800 -0.034 0.000 0.963 318 D HN 0.243 nan 8.370 nan 0.000 0.450 319 A N 0.313 123.078 122.820 -0.091 0.000 1.908 319 A HA -0.016 4.304 4.320 0.000 0.000 0.218 319 A C 2.260 179.775 177.584 -0.115 0.000 1.181 319 A CA 2.175 54.132 52.037 -0.133 0.000 0.627 319 A CB -1.002 17.858 19.000 -0.234 0.000 0.818 319 A HN 0.358 nan 8.150 nan 0.000 0.445 320 A N -1.124 121.639 122.820 -0.095 0.000 2.238 320 A HA 0.191 4.511 4.320 0.000 0.000 0.208 320 A C 0.703 178.261 177.584 -0.044 0.000 1.177 320 A CA 0.523 52.520 52.037 -0.068 0.000 0.804 320 A CB -0.473 18.498 19.000 -0.048 0.000 0.823 320 A HN 0.536 nan 8.150 nan 0.000 0.482 321 N N -1.488 117.186 118.700 -0.043 0.000 2.727 321 N HA -0.221 4.519 4.740 0.000 0.000 0.249 321 N C 0.902 176.400 175.510 -0.020 0.000 1.048 321 N CA 1.694 54.727 53.050 -0.030 0.000 0.714 321 N CB -1.696 36.774 38.487 -0.028 0.000 0.959 321 N HN 1.384 nan 8.380 nan 0.000 0.544 322 G N -0.688 108.101 108.800 -0.018 0.000 2.176 322 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 322 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 322 G C -0.351 174.546 174.900 -0.005 0.000 0.979 322 G CA 0.328 45.423 45.100 -0.009 0.000 0.641 322 G HN 0.605 nan 8.290 nan 0.000 0.530 323 D N 0.726 121.121 120.400 -0.008 0.000 2.374 323 D HA 0.339 4.979 4.640 0.000 0.000 0.240 323 D C 1.612 177.914 176.300 0.004 0.000 1.229 323 D CA -0.475 53.523 54.000 -0.002 0.000 0.895 323 D CB 0.865 41.662 40.800 -0.006 0.000 1.046 323 D HN 0.119 nan 8.370 nan 0.000 0.498 324 L N 4.712 125.941 121.223 0.011 0.000 2.093 324 L HA -0.107 4.233 4.340 0.000 0.000 0.208 324 L C 1.358 178.243 176.870 0.024 0.000 1.085 324 L CA 1.774 56.626 54.840 0.019 0.000 0.755 324 L CB -0.239 41.834 42.059 0.024 0.000 0.904 324 L HN 0.284 nan 8.230 nan 0.000 0.435 325 D N -0.786 119.627 120.400 0.022 0.000 2.144 325 D HA -0.150 4.490 4.640 0.000 0.000 0.199 325 D C 2.342 178.658 176.300 0.027 0.000 0.984 325 D CA 1.555 55.571 54.000 0.026 0.000 0.834 325 D CB -0.234 40.579 40.800 0.022 0.000 0.955 325 D HN 0.289 nan 8.370 nan 0.000 0.465 326 V N 1.357 121.283 119.914 0.020 0.000 2.307 326 V HA -0.207 3.913 4.120 0.000 0.000 0.245 326 V C 2.522 178.639 176.094 0.038 0.000 1.045 326 V CA 1.738 64.052 62.300 0.023 0.000 1.024 326 V CB -0.738 31.088 31.823 0.004 0.000 0.651 326 V HN 0.177 nan 8.190 nan 0.000 0.449 327 A N 0.028 122.861 122.820 0.023 0.000 1.902 327 A HA -0.138 4.182 4.320 0.000 0.000 0.217 327 A C 2.439 180.029 177.584 0.010 0.000 1.181 327 A CA 2.137 54.189 52.037 0.025 0.000 0.623 327 A CB -0.840 18.162 19.000 0.003 0.000 0.818 327 A HN 0.570 nan 8.150 nan 0.000 0.443 328 A N -0.749 122.076 122.820 0.008 0.000 1.883 328 A HA -0.119 4.201 4.320 0.000 0.000 0.217 328 A C 2.441 180.020 177.584 -0.010 0.000 1.186 328 A CA 2.155 54.192 52.037 0.001 0.000 0.624 328 A CB -0.971 18.070 19.000 0.068 0.000 0.822 328 A HN 0.440 nan 8.150 nan 0.000 0.444 329 S N -1.676 114.042 115.700 0.030 0.000 2.419 329 S HA -0.099 4.371 4.470 0.000 0.000 0.233 329 S C 1.513 176.138 174.600 0.042 0.000 1.016 329 S CA 1.288 59.510 58.200 0.037 0.000 0.974 329 S CB -0.419 62.812 63.200 0.051 0.000 0.786 329 S HN 0.612 nan 8.310 nan 0.000 0.492 330 F N 1.483 121.379 119.950 -0.091 0.000 2.456 330 F HA 0.196 4.723 4.527 0.000 0.000 0.298 330 F C 1.433 177.136 175.800 -0.162 0.000 1.104 330 F CA 0.782 58.720 58.000 -0.103 0.000 1.435 330 F CB -0.060 38.884 39.000 -0.094 0.000 1.078 330 F HN 0.104 nan 8.300 nan 0.000 0.546 331 L N -0.524 120.491 121.223 -0.346 0.000 2.375 331 L HA 0.050 4.390 4.340 0.000 0.000 0.215 331 L C 1.112 177.749 176.870 -0.389 0.000 1.108 331 L CA -0.097 54.361 54.840 -0.636 0.000 0.830 331 L CB -0.374 40.907 42.059 -1.296 0.000 0.959 331 L HN -0.031 nan 8.230 nan 0.000 0.457 332 L N 0.000 121.138 121.223 -0.141 0.000 0.000 332 L HA 0.000 4.340 4.340 0.000 0.000 0.000 332 L CA 0.000 54.882 54.840 0.070 0.000 0.000 332 L CB 0.000 42.097 42.059 0.063 0.000 0.000 332 L HN 0.000 nan 8.230 nan 0.000 0.000