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_B DATA FIRST_RESID 298 DATA SEQUENCE SKIAQLVSMG FDPLEAAQAL DAANGDLDVA ASFLL 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 298 S HA 0.000 nan 4.470 nan 0.000 0.327 298 S C 0.000 174.608 174.600 0.014 0.000 1.055 298 S CA 0.000 58.206 58.200 0.011 0.000 1.107 298 S CB 0.000 63.207 63.200 0.012 0.000 0.593 299 K N 1.387 121.793 120.400 0.011 0.000 2.155 299 K HA 0.165 4.485 4.320 0.000 0.000 0.203 299 K C 1.677 178.290 176.600 0.021 0.000 1.052 299 K CA 1.557 57.850 56.287 0.011 0.000 0.948 299 K CB -0.376 32.124 32.500 -0.000 0.000 0.728 299 K HN 0.631 nan 8.250 nan 0.000 0.448 300 I N 1.196 121.778 120.570 0.020 0.000 2.179 300 I HA -0.299 3.871 4.170 0.000 0.000 0.242 300 I C 2.501 178.645 176.117 0.045 0.000 1.088 300 I CA 1.169 62.487 61.300 0.030 0.000 1.357 300 I CB -0.376 37.638 38.000 0.024 0.000 1.051 300 I HN 0.149 nan 8.210 nan 0.000 0.409 301 A N 0.162 123.003 122.820 0.034 0.000 1.940 301 A HA -0.272 4.048 4.320 0.000 0.000 0.219 301 A C 2.247 179.857 177.584 0.045 0.000 1.176 301 A CA 1.671 53.729 52.037 0.035 0.000 0.631 301 A CB -0.618 18.396 19.000 0.024 0.000 0.814 301 A HN 0.497 nan 8.150 nan 0.000 0.446 302 Q N -0.484 119.343 119.800 0.045 0.000 2.050 302 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 302 Q C 2.109 178.166 176.000 0.096 0.000 0.980 302 Q CA 1.500 57.335 55.803 0.054 0.000 0.840 302 Q CB -0.353 28.411 28.738 0.043 0.000 0.898 302 Q HN 0.682 nan 8.270 nan 0.000 0.424 303 L N -0.052 121.249 121.223 0.129 0.000 2.046 303 L HA -0.181 4.159 4.340 0.000 0.000 0.208 303 L C 2.370 179.416 176.870 0.294 0.000 1.077 303 L CA 0.722 55.727 54.840 0.274 0.000 0.747 303 L CB -0.473 41.699 42.059 0.189 0.000 0.896 303 L HN 0.089 nan 8.230 nan 0.000 0.432 304 V N -0.969 119.042 119.914 0.162 0.000 2.343 304 V HA -0.274 3.846 4.120 0.000 0.000 0.247 304 V C 2.552 178.676 176.094 0.049 0.000 1.051 304 V CA 2.001 64.367 62.300 0.109 0.000 1.036 304 V CB -0.411 31.455 31.823 0.072 0.000 0.654 304 V HN 0.382 nan 8.190 nan 0.000 0.451 305 S N -0.428 115.297 115.700 0.041 0.000 2.399 305 S HA -0.152 4.318 4.470 0.000 0.000 0.231 305 S C 1.823 176.407 174.600 -0.027 0.000 1.022 305 S CA 1.605 59.810 58.200 0.008 0.000 0.983 305 S CB -0.342 62.867 63.200 0.015 0.000 0.803 305 S HN 0.523 nan 8.310 nan 0.000 0.480 306 M N 0.055 119.639 119.600 -0.028 0.000 2.557 306 M HA 0.092 4.572 4.480 0.000 0.000 0.259 306 M C 1.606 177.709 176.300 -0.329 0.000 1.086 306 M CA 0.860 56.077 55.300 -0.138 0.000 1.096 306 M CB 0.039 32.588 32.600 -0.085 0.000 1.424 306 M HN 0.514 nan 8.290 nan 0.000 0.488 307 G N -0.098 108.545 108.800 -0.262 0.000 2.175 307 G HA2 -0.184 3.776 3.960 0.000 0.000 0.182 307 G HA3 -0.184 3.776 3.960 0.000 0.000 0.182 307 G C -0.056 174.690 174.900 -0.257 0.000 1.003 307 G CA -0.779 44.160 45.100 -0.267 0.000 0.666 307 G HN 0.347 nan 8.290 nan 0.000 0.506 308 F N 1.243 121.198 119.950 0.008 0.000 2.410 308 F HA 0.466 4.993 4.527 0.000 0.000 0.334 308 F C 1.010 176.817 175.800 0.012 0.000 1.134 308 F CA -0.125 57.883 58.000 0.012 0.000 1.227 308 F CB 0.640 39.650 39.000 0.015 0.000 1.194 308 F HN 0.103 nan 8.300 nan 0.000 0.571 309 D N 2.767 123.304 120.400 0.228 0.000 2.425 309 D HA 0.089 4.729 4.640 0.000 0.000 0.247 309 D C -1.825 174.541 176.300 0.109 0.000 1.147 309 D CA -1.221 52.853 54.000 0.124 0.000 0.879 309 D CB 1.168 42.026 40.800 0.097 0.000 1.179 309 D HN 0.091 nan 8.370 nan 0.000 0.456 310 P HA -0.165 nan 4.420 nan 0.000 0.215 310 P C 1.384 178.711 177.300 0.045 0.000 1.157 310 P CA 0.540 63.675 63.100 0.060 0.000 0.874 310 P CB 0.059 31.785 31.700 0.043 0.000 0.790 311 L N 0.177 121.423 121.223 0.037 0.000 2.017 311 L HA -0.151 4.189 4.340 0.000 0.000 0.208 311 L C 2.074 178.957 176.870 0.023 0.000 1.073 311 L CA 1.921 56.776 54.840 0.026 0.000 0.745 311 L CB -1.343 40.728 42.059 0.021 0.000 0.894 311 L HN -0.062 nan 8.230 nan 0.000 0.432 312 E N -0.428 119.791 120.200 0.031 0.000 2.118 312 E HA -0.240 4.110 4.350 0.000 0.000 0.195 312 E C 2.153 178.750 176.600 -0.004 0.000 0.992 312 E CA 1.138 57.549 56.400 0.019 0.000 0.804 312 E CB -0.314 29.409 29.700 0.039 0.000 0.741 312 E HN 0.671 nan 8.360 nan 0.000 0.458 313 A N 1.552 124.377 122.820 0.009 0.000 1.877 313 A HA -0.126 4.195 4.320 0.000 0.000 0.216 313 A C 2.417 179.995 177.584 -0.011 0.000 1.186 313 A CA 1.709 53.733 52.037 -0.022 0.000 0.620 313 A CB -0.671 18.353 19.000 0.039 0.000 0.822 313 A HN 0.299 nan 8.150 nan 0.000 0.443 314 A N -0.689 122.136 122.820 0.008 0.000 1.902 314 A HA -0.232 4.088 4.320 0.000 0.000 0.217 314 A C 2.137 179.726 177.584 0.009 0.000 1.181 314 A CA 1.774 53.817 52.037 0.009 0.000 0.623 314 A CB -0.594 18.414 19.000 0.013 0.000 0.818 314 A HN 0.667 nan 8.150 nan 0.000 0.443 315 Q N -0.785 119.019 119.800 0.007 0.000 2.079 315 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 315 Q C 2.417 178.431 176.000 0.022 0.000 0.974 315 Q CA 1.277 57.084 55.803 0.007 0.000 0.840 315 Q CB -0.361 28.376 28.738 -0.001 0.000 0.898 315 Q HN 0.676 nan 8.270 nan 0.000 0.430 316 A N 0.590 123.427 122.820 0.027 0.000 1.930 316 A HA -0.152 4.168 4.320 0.000 0.000 0.217 316 A C 1.964 179.613 177.584 0.110 0.000 1.175 316 A CA 0.955 53.052 52.037 0.099 0.000 0.627 316 A CB -0.395 18.632 19.000 0.046 0.000 0.815 316 A HN 0.247 nan 8.150 nan 0.000 0.443 317 L N -0.010 121.232 121.223 0.031 0.000 2.093 317 L HA -0.112 4.228 4.340 0.000 0.000 0.208 317 L C 1.829 178.721 176.870 0.037 0.000 1.085 317 L CA 2.105 56.954 54.840 0.015 0.000 0.755 317 L CB -1.046 41.010 42.059 -0.004 0.000 0.904 317 L HN 0.375 nan 8.230 nan 0.000 0.435 318 D N -0.869 119.553 120.400 0.038 0.000 2.097 318 D HA -0.131 4.509 4.640 0.000 0.000 0.195 318 D C 2.231 178.566 176.300 0.058 0.000 0.989 318 D CA 1.371 55.392 54.000 0.035 0.000 0.827 318 D CB 0.052 40.864 40.800 0.020 0.000 0.966 318 D HN 0.300 nan 8.370 nan 0.000 0.456 319 A N 0.449 123.318 122.820 0.081 0.000 1.948 319 A HA -0.111 4.209 4.320 0.000 0.000 0.220 319 A C 2.112 179.843 177.584 0.246 0.000 1.177 319 A CA 2.153 54.256 52.037 0.111 0.000 0.636 319 A CB -0.771 18.256 19.000 0.046 0.000 0.815 319 A HN 0.263 nan 8.150 nan 0.000 0.449 320 A N -1.134 121.852 122.820 0.276 0.000 2.278 320 A HA 0.212 4.532 4.320 0.000 0.000 0.212 320 A C 0.720 178.341 177.584 0.062 0.000 1.213 320 A CA 0.395 52.535 52.037 0.173 0.000 0.840 320 A CB -0.542 18.436 19.000 -0.036 0.000 0.866 320 A HN 0.539 nan 8.150 nan 0.000 0.489 321 N N -1.208 117.529 118.700 0.062 0.000 2.721 321 N HA -0.235 4.505 4.740 0.000 0.000 0.249 321 N C 0.917 176.433 175.510 0.010 0.000 1.072 321 N CA 1.439 54.508 53.050 0.031 0.000 0.710 321 N CB -1.502 37.003 38.487 0.029 0.000 0.993 321 N HN 1.376 nan 8.380 nan 0.000 0.547 322 G N -0.741 108.062 108.800 0.005 0.000 2.159 322 G HA2 -0.269 3.691 3.960 0.000 0.000 0.256 322 G HA3 -0.269 3.691 3.960 0.000 0.000 0.256 322 G C -0.427 174.458 174.900 -0.025 0.000 0.977 322 G CA 0.345 45.440 45.100 -0.008 0.000 0.652 322 G HN 0.473 nan 8.290 nan 0.000 0.531 323 D N 0.338 120.712 120.400 -0.043 0.000 2.316 323 D HA 0.377 5.017 4.640 0.000 0.000 0.245 323 D C 1.502 177.744 176.300 -0.096 0.000 1.171 323 D CA -0.532 53.428 54.000 -0.067 0.000 0.856 323 D CB 1.506 42.256 40.800 -0.083 0.000 1.090 323 D HN 0.115 nan 8.370 nan 0.000 0.476 324 L N 3.897 125.077 121.223 -0.072 0.000 2.046 324 L HA -0.195 4.145 4.340 0.000 0.000 0.208 324 L C 1.715 178.522 176.870 -0.105 0.000 1.077 324 L CA 1.906 56.703 54.840 -0.072 0.000 0.747 324 L CB -0.293 41.746 42.059 -0.035 0.000 0.896 324 L HN 0.350 nan 8.230 nan 0.000 0.432 325 D N -1.074 119.265 120.400 -0.102 0.000 2.117 325 D HA -0.173 4.467 4.640 0.000 0.000 0.197 325 D C 2.027 178.203 176.300 -0.207 0.000 0.987 325 D CA 1.763 55.694 54.000 -0.114 0.000 0.829 325 D CB -1.044 39.707 40.800 -0.082 0.000 0.961 325 D HN 0.287 nan 8.370 nan 0.000 0.460 326 V N 1.466 121.211 119.914 -0.283 0.000 2.343 326 V HA -0.196 3.925 4.120 0.000 0.000 0.247 326 V C 2.896 178.511 176.094 -0.798 0.000 1.051 326 V CA 1.904 63.881 62.300 -0.538 0.000 1.036 326 V CB -1.041 30.484 31.823 -0.496 0.000 0.654 326 V HN 0.402 nan 8.190 nan 0.000 0.451 327 A N 0.106 122.636 122.820 -0.483 0.000 1.877 327 A HA -0.147 4.173 4.320 0.000 0.000 0.216 327 A C 2.447 179.835 177.584 -0.327 0.000 1.186 327 A CA 2.209 54.044 52.037 -0.336 0.000 0.620 327 A CB -0.877 18.019 19.000 -0.174 0.000 0.822 327 A HN 0.581 nan 8.150 nan 0.000 0.443 328 A N 0.333 122.972 122.820 -0.300 0.000 1.908 328 A HA -0.131 4.189 4.320 0.000 0.000 0.218 328 A C 2.534 180.003 177.584 -0.192 0.000 1.181 328 A CA 2.532 54.393 52.037 -0.294 0.000 0.627 328 A CB -1.050 17.908 19.000 -0.070 0.000 0.818 328 A HN 1.078 nan 8.150 nan 0.000 0.445 329 S N -0.690 114.893 115.700 -0.195 0.000 2.382 329 S HA -0.140 4.330 4.470 0.000 0.000 0.228 329 S C 1.861 176.472 174.600 0.020 0.000 1.027 329 S CA 1.338 59.476 58.200 -0.104 0.000 0.991 329 S CB -0.987 62.123 63.200 -0.152 0.000 0.823 329 S HN 0.554 nan 8.310 nan 0.000 0.469 330 F N 1.189 121.085 119.950 -0.090 0.000 2.293 330 F HA 0.127 4.654 4.527 0.000 0.000 0.300 330 F C 2.001 177.741 175.800 -0.101 0.000 1.086 330 F CA 0.421 58.370 58.000 -0.085 0.000 1.375 330 F CB -0.178 38.767 39.000 -0.091 0.000 1.045 330 F HN 0.208 nan 8.300 nan 0.000 0.516 331 L N -0.402 120.818 121.223 -0.005 0.000 2.509 331 L HA 0.091 4.431 4.340 0.000 0.000 0.222 331 L C 0.517 177.430 176.870 0.073 0.000 1.123 331 L CA 0.106 54.887 54.840 -0.098 0.000 0.856 331 L CB -0.063 41.633 42.059 -0.606 0.000 0.985 331 L HN 0.078 nan 8.230 nan 0.000 0.456 332 L N 0.000 121.284 121.223 0.101 0.000 0.000 332 L HA 0.000 4.340 4.340 0.000 0.000 0.000 332 L CA 0.000 54.934 54.840 0.156 0.000 0.000 332 L CB 0.000 42.161 42.059 0.171 0.000 0.000 332 L HN 0.000 nan 8.230 nan 0.000 0.000