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 2d10_1_E DATA FIRST_RESID 339 DATA SEQUENCE SSKRAPQMDW SKKNELFSNL 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 339 S HA 0.000 nan 4.470 nan 0.000 0.327 339 S C 0.000 174.600 174.600 0.000 0.000 1.055 339 S CA 0.000 58.200 58.200 0.001 0.000 1.107 339 S CB 0.000 63.200 63.200 0.001 0.000 0.593 340 S N 0.489 116.189 115.700 0.000 0.000 2.608 340 S HA 0.720 5.190 4.470 -0.000 0.000 0.261 340 S C 0.760 175.359 174.600 -0.001 0.000 1.314 340 S CA 0.392 58.592 58.200 -0.001 0.000 0.992 340 S CB -0.176 63.024 63.200 -0.000 0.000 0.935 340 S HN 2.026 nan 8.310 nan 0.000 0.564 341 K N 0.760 121.159 120.400 -0.002 0.000 2.243 341 K HA 0.554 4.874 4.320 -0.000 0.000 0.232 341 K C 0.386 176.983 176.600 -0.004 0.000 1.237 341 K CA 0.335 56.621 56.287 -0.003 0.000 1.161 341 K CB -1.638 30.861 32.500 -0.003 0.000 1.505 341 K HN 1.126 nan 8.250 nan 0.000 0.271 342 R N 0.171 120.668 120.500 -0.005 0.000 2.674 342 R HA 0.878 5.218 4.340 -0.000 0.000 0.266 342 R C 0.532 176.826 176.300 -0.010 0.000 1.016 342 R CA -0.176 55.920 56.100 -0.007 0.000 1.062 342 R CB 0.585 30.882 30.300 -0.005 0.000 1.142 342 R HN 1.275 nan 8.270 nan 0.000 0.517 343 A N 2.785 125.596 122.820 -0.015 0.000 2.445 343 A HA 0.536 4.856 4.320 -0.000 0.000 0.242 343 A C -1.542 176.032 177.584 -0.017 0.000 1.075 343 A CA -0.912 51.113 52.037 -0.019 0.000 0.777 343 A CB -0.406 18.575 19.000 -0.033 0.000 1.013 343 A HN 0.797 nan 8.150 nan 0.000 0.493 344 P HA 0.025 nan 4.420 nan 0.000 0.266 344 P C -0.502 176.789 177.300 -0.014 0.000 1.195 344 P CA -0.149 62.944 63.100 -0.011 0.000 0.768 344 P CB 0.442 32.137 31.700 -0.009 0.000 0.838 345 Q N 2.940 122.736 119.800 -0.006 0.000 2.314 345 Q HA 0.418 4.758 4.340 -0.000 0.000 0.258 345 Q C -0.145 175.855 176.000 0.000 0.000 0.954 345 Q CA 0.260 56.062 55.803 -0.002 0.000 0.890 345 Q CB 0.601 29.343 28.738 0.007 0.000 1.210 345 Q HN 0.643 nan 8.270 nan 0.000 0.410 346 M N 1.086 120.687 119.600 0.002 0.000 2.853 346 M HA 0.353 4.833 4.480 -0.000 0.000 0.273 346 M C -1.306 175.014 176.300 0.033 0.000 1.128 346 M CA -1.072 54.235 55.300 0.011 0.000 0.814 346 M CB 1.401 33.998 32.600 -0.005 0.000 1.667 346 M HN 0.465 nan 8.290 nan 0.000 0.519 347 D N 0.507 120.946 120.400 0.065 0.000 2.383 347 D HA 0.144 4.784 4.640 -0.000 0.000 0.248 347 D C -0.069 176.326 176.300 0.159 0.000 1.170 347 D CA -0.203 53.881 54.000 0.141 0.000 0.977 347 D CB 0.921 41.797 40.800 0.126 0.000 1.120 347 D HN 0.845 nan 8.370 nan 0.000 0.481 348 W N 0.462 121.759 121.300 -0.005 0.000 2.374 348 W HA -0.111 4.549 4.660 0.000 0.000 0.288 348 W C 2.770 179.288 176.519 -0.002 0.000 1.218 348 W CA 0.932 58.271 57.345 -0.010 0.000 1.245 348 W CB -0.594 28.856 29.460 -0.016 0.000 1.126 348 W HN 0.328 nan 8.180 nan 0.000 0.545 349 S N -0.161 115.665 115.700 0.210 0.000 2.368 349 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 349 S C 2.237 176.885 174.600 0.081 0.000 1.029 349 S CA 2.068 60.344 58.200 0.127 0.000 0.988 349 S CB -0.603 62.655 63.200 0.097 0.000 0.838 349 S HN 0.351 nan 8.310 nan 0.000 0.462 350 K N 1.815 122.254 120.400 0.064 0.000 2.148 350 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 350 K C 1.784 178.394 176.600 0.015 0.000 1.050 350 K CA 1.385 57.694 56.287 0.036 0.000 0.942 350 K CB -0.635 31.883 32.500 0.030 0.000 0.724 350 K HN 0.432 nan 8.250 nan 0.000 0.446 351 K N 0.350 120.736 120.400 -0.022 0.000 2.026 351 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 351 K C 2.090 178.682 176.600 -0.013 0.000 1.048 351 K CA 1.306 57.542 56.287 -0.085 0.000 0.929 351 K CB -0.091 32.240 32.500 -0.282 0.000 0.713 351 K HN 0.294 nan 8.250 nan 0.000 0.439 352 N N 0.925 119.635 118.700 0.016 0.000 2.120 352 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 352 N C 2.195 177.784 175.510 0.132 0.000 1.024 352 N CA 1.781 54.886 53.050 0.092 0.000 0.852 352 N CB -0.289 38.255 38.487 0.095 0.000 1.003 352 N HN 0.426 nan 8.380 nan 0.000 0.424 353 E N 1.453 121.703 120.200 0.083 0.000 2.077 353 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 353 E C 2.140 178.774 176.600 0.057 0.000 0.989 353 E CA 0.914 57.352 56.400 0.063 0.000 0.800 353 E CB -0.799 28.927 29.700 0.044 0.000 0.746 353 E HN 0.329 nan 8.360 nan 0.000 0.452 354 L N -1.398 119.862 121.223 0.062 0.000 2.072 354 L HA 0.047 4.387 4.340 -0.000 0.000 0.205 354 L C 2.539 179.454 176.870 0.075 0.000 1.079 354 L CA 1.577 56.447 54.840 0.050 0.000 0.752 354 L CB -0.129 41.953 42.059 0.039 0.000 0.906 354 L HN 0.467 nan 8.230 nan 0.000 0.436 355 F N -0.143 119.783 119.950 -0.040 0.000 2.134 355 F HA -0.224 4.302 4.527 -0.000 0.000 0.299 355 F C 2.457 178.242 175.800 -0.025 0.000 1.097 355 F CA 1.825 59.800 58.000 -0.040 0.000 1.264 355 F CB -0.322 38.646 39.000 -0.054 0.000 1.001 355 F HN -0.037 nan 8.300 nan 0.000 0.479 356 S N 0.219 115.912 115.700 -0.011 0.000 2.507 356 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 356 S C 0.706 175.223 174.600 -0.138 0.000 0.988 356 S CA 1.078 59.219 58.200 -0.098 0.000 0.944 356 S CB -0.745 62.479 63.200 0.040 0.000 0.762 356 S HN 0.705 nan 8.310 nan 0.000 0.526 357 N N 0.027 118.657 118.700 -0.117 0.000 2.451 357 N HA 0.277 5.017 4.740 -0.000 0.000 0.271 357 N C -0.233 175.217 175.510 -0.100 0.000 1.410 357 N CA -0.258 52.733 53.050 -0.097 0.000 0.884 357 N CB -0.384 38.073 38.487 -0.050 0.000 1.332 357 N HN 0.159 nan 8.380 nan 0.000 0.498 358 L N 0.000 121.134 121.223 -0.149 0.000 0.000 358 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 358 L CA 0.000 54.770 54.840 -0.116 0.000 0.000 358 L CB 0.000 41.974 42.059 -0.141 0.000 0.000 358 L HN 0.000 nan 8.230 nan 0.000 0.000