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 2emt_1_C DATA FIRST_RESID 402 DATA SEQUENCE RLSRKTHMYP VRNYSP 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 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.312 176.300 0.021 0.000 0.893 402 R CA 0.000 56.114 56.100 0.024 0.000 0.921 402 R CB 0.000 30.313 30.300 0.022 0.000 0.687 403 L N 0.383 121.616 121.223 0.018 0.000 2.808 403 L HA 0.483 4.823 4.340 -0.000 0.000 0.246 403 L C 0.490 177.370 176.870 0.016 0.000 1.153 403 L CA 0.468 55.317 54.840 0.014 0.000 0.956 403 L CB 0.302 42.368 42.059 0.011 0.000 1.270 403 L HN 0.361 nan 8.230 nan 0.000 0.528 404 S N -1.237 114.476 115.700 0.022 0.000 2.811 404 S HA 0.979 5.449 4.470 -0.000 0.000 0.311 404 S C 0.095 174.717 174.600 0.036 0.000 1.152 404 S CA 0.069 58.283 58.200 0.024 0.000 0.864 404 S CB 1.481 64.694 63.200 0.021 0.000 1.226 404 S HN 0.965 nan 8.310 nan 0.000 0.541 405 R N 1.028 121.551 120.500 0.039 0.000 2.670 405 R HA 0.818 5.158 4.340 -0.000 0.000 0.289 405 R C -0.663 175.677 176.300 0.066 0.000 0.965 405 R CA -0.889 55.245 56.100 0.057 0.000 0.899 405 R CB 0.614 30.939 30.300 0.042 0.000 1.173 405 R HN 0.851 nan 8.270 nan 0.000 0.456 406 K N -0.570 119.896 120.400 0.110 0.000 2.263 406 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 406 K C -0.803 175.900 176.600 0.171 0.000 1.076 406 K CA -0.697 55.646 56.287 0.094 0.000 0.884 406 K CB 1.840 34.362 32.500 0.036 0.000 1.394 406 K HN 0.347 nan 8.250 nan 0.000 0.476 407 T N 1.275 115.900 114.554 0.119 0.000 2.767 407 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 407 T C -0.919 173.875 174.700 0.156 0.000 0.973 407 T CA -0.630 61.567 62.100 0.161 0.000 0.996 407 T CB 0.243 69.160 68.868 0.083 0.000 0.927 407 T HN 0.405 nan 8.240 nan 0.000 0.456 408 H N 2.918 122.009 119.070 0.034 0.000 2.469 408 H HA 0.595 5.151 4.556 -0.000 0.000 0.342 408 H C -0.386 174.979 175.328 0.062 0.000 1.115 408 H CA -0.988 55.087 56.048 0.046 0.000 1.204 408 H CB 1.948 31.734 29.762 0.041 0.000 1.492 408 H HN 0.288 nan 8.280 nan 0.000 0.499 409 M N 3.755 123.469 119.600 0.190 0.000 2.371 409 M HA 0.204 4.684 4.480 -0.000 0.000 0.287 409 M C -2.302 174.119 176.300 0.201 0.000 1.149 409 M CA -0.783 54.614 55.300 0.163 0.000 0.929 409 M CB 2.690 35.355 32.600 0.108 0.000 1.683 409 M HN 0.746 nan 8.290 nan 0.000 0.470 410 Y N 6.539 126.877 120.300 0.064 0.000 2.338 410 Y HA 0.729 5.279 4.550 0.000 0.000 0.333 410 Y C -2.327 173.595 175.900 0.037 0.000 0.968 410 Y CA -1.406 56.727 58.100 0.055 0.000 1.123 410 Y CB 1.429 39.916 38.460 0.045 0.000 1.165 410 Y HN 0.513 nan 8.280 nan 0.000 0.452 411 P HA 0.123 nan 4.420 nan 0.000 0.286 411 P C 0.063 176.856 177.300 -0.844 0.000 1.321 411 P CA -0.161 62.598 63.100 -0.569 0.000 0.790 411 P CB 1.877 33.357 31.700 -0.366 0.000 0.897 412 V N 3.050 122.675 119.914 -0.481 0.000 3.380 412 V HA 0.015 4.135 4.120 -0.000 0.000 0.268 412 V C 1.354 177.338 176.094 -0.184 0.000 1.168 412 V CA 0.957 63.111 62.300 -0.243 0.000 1.156 412 V CB -0.937 30.877 31.823 -0.015 0.000 0.785 412 V HN 0.580 nan 8.190 nan 0.000 0.487 413 R N 2.182 122.530 120.500 -0.253 0.000 2.483 413 R HA 0.269 4.609 4.340 -0.000 0.000 0.303 413 R C -0.204 175.903 176.300 -0.322 0.000 0.987 413 R CA -0.306 55.663 56.100 -0.217 0.000 0.881 413 R CB 1.289 31.474 30.300 -0.190 0.000 1.177 413 R HN 0.669 nan 8.270 nan 0.000 0.451 414 N N 2.009 120.572 118.700 -0.227 0.000 2.263 414 N HA -0.044 4.696 4.740 -0.000 0.000 0.239 414 N C -0.350 174.991 175.510 -0.282 0.000 1.317 414 N CA -0.404 52.527 53.050 -0.198 0.000 0.909 414 N CB 0.368 38.839 38.487 -0.027 0.000 1.171 414 N HN 0.444 nan 8.380 nan 0.000 0.492 415 Y N -0.869 119.403 120.300 -0.046 0.000 2.676 415 Y HA 0.203 4.753 4.550 -0.000 0.000 0.331 415 Y C 0.309 176.194 175.900 -0.024 0.000 1.128 415 Y CA -0.600 57.479 58.100 -0.034 0.000 1.360 415 Y CB -0.829 37.612 38.460 -0.030 0.000 1.176 415 Y HN 0.512 nan 8.280 nan 0.000 0.518 416 S N 1.213 116.948 115.700 0.058 0.000 3.608 416 S HA -0.136 4.334 4.470 -0.000 0.000 0.382 416 S C -1.603 173.031 174.600 0.056 0.000 0.945 416 S CA -0.247 57.977 58.200 0.040 0.000 1.256 416 S CB -1.299 61.916 63.200 0.024 0.000 0.913 416 S HN 0.532 nan 8.310 nan 0.000 0.518 417 P HA 0.000 nan 4.420 nan 0.000 0.216 417 P CA 0.000 63.130 63.100 0.050 0.000 0.800 417 P CB 0.000 31.732 31.700 0.054 0.000 0.726