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 3mra_1_A DATA FIRST_RESID 277 DATA SEQUENCE YMLFTMIFVI SSIIITVVVI NTHHR 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 277 Y HA 0.000 4.565 4.550 0.024 0.000 0.201 277 Y C 0.000 175.929 175.900 0.048 0.000 1.272 277 Y CA 0.000 58.124 58.100 0.039 0.000 1.940 277 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 278 M N -0.276 119.332 119.600 0.013 0.000 2.936 278 M HA -0.277 4.194 4.480 -0.015 0.000 0.216 278 M C -1.620 174.630 176.300 -0.083 0.000 0.544 278 M CA 1.363 56.626 55.300 -0.062 0.000 0.774 278 M CB -1.482 31.045 32.600 -0.121 0.000 2.799 278 M HN 0.042 8.386 8.290 0.090 0.000 0.474 279 L N -5.760 115.457 121.223 -0.011 0.000 3.486 279 L HA 0.250 4.594 4.340 0.007 0.000 0.181 279 L C 1.335 178.274 176.870 0.115 0.000 1.261 279 L CA 0.234 55.095 54.840 0.035 0.000 0.909 279 L CB -0.291 41.778 42.059 0.017 0.000 1.742 279 L HN -0.828 7.378 8.230 0.051 0.055 0.599 280 F N 1.246 121.223 119.950 0.045 0.000 2.120 280 F HA -0.295 4.265 4.527 0.055 0.000 0.300 280 F C 0.977 176.826 175.800 0.080 0.000 1.095 280 F CA 3.457 61.497 58.000 0.066 0.000 1.249 280 F CB -0.793 38.257 39.000 0.084 0.000 0.995 280 F HN 0.126 8.620 8.300 0.323 0.000 0.480 281 T N 0.385 115.028 114.554 0.148 0.000 2.803 281 T HA -0.382 3.973 4.350 0.007 0.000 0.269 281 T C 1.950 176.643 174.700 -0.012 0.000 1.052 281 T CA 4.145 66.275 62.100 0.050 0.000 1.136 281 T CB -0.729 68.213 68.868 0.125 0.000 0.864 281 T HN 0.138 8.532 8.240 0.287 0.018 0.467 282 M N 1.042 120.638 119.600 -0.006 0.000 2.279 282 M HA -0.371 4.131 4.480 0.037 0.000 0.264 282 M C 1.556 177.845 176.300 -0.019 0.000 1.062 282 M CA 3.747 59.050 55.300 0.005 0.000 1.099 282 M CB -0.329 32.271 32.600 -0.001 0.000 1.394 282 M HN -0.347 7.800 8.290 0.012 0.150 0.426 283 I N 0.177 120.682 120.570 -0.109 0.000 2.423 283 I HA -0.463 3.651 4.170 -0.093 0.000 0.254 283 I C 0.880 176.947 176.117 -0.082 0.000 1.151 283 I CA 3.357 64.574 61.300 -0.138 0.000 1.421 283 I CB -0.240 37.597 38.000 -0.273 0.000 1.079 283 I HN -0.193 7.766 8.210 -0.175 0.146 0.431 284 F N 0.003 119.837 119.950 -0.192 0.000 2.216 284 F HA -0.361 4.091 4.527 -0.124 0.000 0.300 284 F C 1.043 176.798 175.800 -0.075 0.000 1.085 284 F CA 4.161 62.087 58.000 -0.124 0.000 1.326 284 F CB 0.150 39.092 39.000 -0.097 0.000 1.027 284 F HN -0.336 7.844 8.300 0.048 0.148 0.497 285 V N -0.954 119.007 119.914 0.078 0.000 2.649 285 V HA -0.358 3.753 4.120 -0.015 0.000 0.248 285 V C 1.467 177.529 176.094 -0.054 0.000 1.054 285 V CA 3.621 65.930 62.300 0.015 0.000 1.073 285 V CB -0.117 31.747 31.823 0.068 0.000 0.699 285 V HN -0.208 7.917 8.190 0.124 0.140 0.463 286 I N 0.726 121.265 120.570 -0.052 0.000 2.163 286 I HA -0.561 3.581 4.170 -0.046 0.000 0.243 286 I C 1.792 177.854 176.117 -0.091 0.000 1.085 286 I CA 3.592 64.855 61.300 -0.061 0.000 1.347 286 I CB -1.340 36.627 38.000 -0.055 0.000 1.044 286 I HN 0.101 8.218 8.210 -0.033 0.073 0.408 287 S N -0.898 114.720 115.700 -0.137 0.000 2.383 287 S HA -0.396 4.003 4.470 -0.119 0.000 0.229 287 S C 2.312 176.814 174.600 -0.164 0.000 1.030 287 S CA 3.531 61.632 58.200 -0.164 0.000 1.002 287 S CB -0.323 62.732 63.200 -0.242 0.000 0.829 287 S HN 0.283 8.399 8.310 -0.145 0.106 0.467 288 S N 1.061 116.649 115.700 -0.186 0.000 2.406 288 S HA -0.162 4.210 4.470 -0.164 0.000 0.224 288 S C 2.138 176.684 174.600 -0.090 0.000 1.030 288 S CA 2.480 60.587 58.200 -0.156 0.000 0.958 288 S CB -0.318 62.783 63.200 -0.165 0.000 0.811 288 S HN -0.890 7.149 8.310 -0.196 0.153 0.489 289 I N 3.218 123.745 120.570 -0.072 0.000 2.127 289 I HA -0.551 3.595 4.170 -0.040 0.000 0.241 289 I C 1.623 177.714 176.117 -0.044 0.000 1.075 289 I CA 4.483 65.755 61.300 -0.047 0.000 1.334 289 I CB 0.026 38.004 38.000 -0.036 0.000 1.040 289 I HN 0.117 8.204 8.210 -0.079 0.075 0.405 290 I N -0.666 119.874 120.570 -0.050 0.000 2.142 290 I HA -0.570 3.581 4.170 -0.031 0.000 0.240 290 I C 2.133 178.227 176.117 -0.039 0.000 1.078 290 I CA 4.699 65.975 61.300 -0.041 0.000 1.343 290 I CB -0.076 37.898 38.000 -0.043 0.000 1.046 290 I HN -0.217 7.957 8.210 -0.060 0.000 0.405 291 I N -1.211 119.327 120.570 -0.053 0.000 2.286 291 I HA -0.465 3.686 4.170 -0.033 0.000 0.248 291 I C 2.355 178.452 176.117 -0.035 0.000 1.115 291 I CA 3.545 64.817 61.300 -0.045 0.000 1.392 291 I CB -1.347 36.614 38.000 -0.066 0.000 1.065 291 I HN -0.152 8.016 8.210 -0.070 0.000 0.418 292 T N 3.231 117.759 114.554 -0.043 0.000 2.708 292 T HA -0.292 4.033 4.350 -0.043 0.000 0.266 292 T C 2.053 176.738 174.700 -0.025 0.000 1.037 292 T CA 5.013 67.091 62.100 -0.038 0.000 1.146 292 T CB -0.567 68.277 68.868 -0.041 0.000 0.865 292 T HN 0.108 8.119 8.240 -0.052 0.198 0.435 293 V N 1.295 121.198 119.914 -0.019 0.000 2.626 293 V HA -0.376 3.741 4.120 -0.004 0.000 0.252 293 V C 1.864 177.959 176.094 0.002 0.000 1.067 293 V CA 4.365 66.659 62.300 -0.008 0.000 1.081 293 V CB -0.306 31.510 31.823 -0.011 0.000 0.686 293 V HN -0.137 7.968 8.190 -0.025 0.070 0.468 294 V N 0.189 120.103 119.914 -0.000 0.000 2.488 294 V HA -0.427 3.700 4.120 0.011 0.000 0.246 294 V C 1.723 177.844 176.094 0.046 0.000 1.046 294 V CA 4.080 66.388 62.300 0.013 0.000 1.053 294 V CB -0.200 31.624 31.823 0.002 0.000 0.679 294 V HN -0.090 7.938 8.190 -0.011 0.155 0.458 295 V N 1.451 121.389 119.914 0.041 0.000 2.237 295 V HA -0.514 3.712 4.120 0.177 0.000 0.245 295 V C 1.599 177.761 176.094 0.114 0.000 1.046 295 V CA 5.205 67.554 62.300 0.081 0.000 1.007 295 V CB -0.099 31.708 31.823 -0.026 0.000 0.638 295 V HN 0.089 8.100 8.190 0.010 0.186 0.445 296 I N -1.677 118.910 120.570 0.028 0.000 2.335 296 I HA -0.580 3.603 4.170 0.023 0.000 0.251 296 I C 2.008 178.191 176.117 0.110 0.000 1.129 296 I CA 4.300 65.630 61.300 0.050 0.000 1.402 296 I CB -0.560 37.457 38.000 0.029 0.000 1.069 296 I HN 0.008 8.219 8.210 0.001 0.000 0.424 297 N N -0.688 118.056 118.700 0.074 0.000 2.171 297 N HA -0.168 4.574 4.740 0.004 0.000 0.184 297 N C 1.890 177.437 175.510 0.061 0.000 1.021 297 N CA 2.873 55.946 53.050 0.038 0.000 0.854 297 N CB -0.283 38.211 38.487 0.011 0.000 0.994 297 N HN -0.357 7.932 8.380 0.059 0.126 0.426 298 T N 2.131 116.748 114.554 0.106 0.000 2.867 298 T HA -0.266 4.093 4.350 0.015 0.000 0.268 298 T C 2.038 176.761 174.700 0.038 0.000 1.057 298 T CA 4.201 66.340 62.100 0.065 0.000 1.136 298 T CB -0.131 68.779 68.868 0.070 0.000 0.874 298 T HN -0.100 8.126 8.240 0.130 0.092 0.466 299 H N 0.404 119.495 119.070 0.034 0.000 2.306 299 H HA -0.028 4.551 4.556 0.038 0.000 0.307 299 H C 1.350 176.742 175.328 0.106 0.000 1.061 299 H CA 3.003 59.084 56.048 0.054 0.000 1.359 299 H CB 0.689 30.480 29.762 0.048 0.000 1.407 299 H HN -0.053 8.456 8.280 0.409 0.017 0.517 300 H N 1.060 120.209 119.070 0.131 0.000 2.726 300 H HA 0.119 4.707 4.556 0.053 0.000 0.244 300 H C -0.832 174.519 175.328 0.038 0.000 1.669 300 H CA -2.079 54.007 56.048 0.063 0.000 1.293 300 H CB -0.767 29.023 29.762 0.047 0.000 1.640 300 H HN -0.193 8.170 8.280 0.314 0.106 0.553 301 R N 0.000 120.484 120.500 -0.027 0.000 0.000 301 R HA 0.000 4.378 4.340 -0.103 -0.099 0.000 301 R CA 0.000 56.036 56.100 -0.106 0.000 0.000 301 R CB 0.000 30.276 30.300 -0.040 0.000 0.000 301 R HN 0.000 8.265 8.270 0.062 0.042 0.000