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 2f49_1_C DATA FIRST_RESID 288 DATA SEQUENCE PVERQTIYSQ XXXXXXXXIL AAPPKER 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 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P C 0.000 177.300 177.300 -0.000 0.000 1.155 288 P CA 0.000 63.100 63.100 0.000 0.000 0.800 288 P CB 0.000 31.700 31.700 0.001 0.000 0.726 289 V N 2.315 122.229 119.914 -0.001 0.000 2.432 289 V HA 0.335 4.455 4.120 -0.000 0.000 0.271 289 V C 0.634 176.728 176.094 -0.001 0.000 1.046 289 V CA 0.136 62.435 62.300 -0.001 0.000 0.945 289 V CB 0.971 32.792 31.823 -0.002 0.000 0.992 289 V HN 0.509 nan 8.190 nan 0.000 0.471 290 E N 3.868 124.067 120.200 -0.001 0.000 2.336 290 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 290 E C -0.835 175.764 176.600 -0.001 0.000 0.906 290 E CA -1.113 55.287 56.400 0.000 0.000 0.781 290 E CB 2.450 32.151 29.700 0.002 0.000 1.261 290 E HN 0.539 nan 8.360 nan 0.000 0.436 291 R N 1.455 121.955 120.500 -0.001 0.000 2.390 291 R HA 0.248 4.588 4.340 -0.000 0.000 0.291 291 R C -0.194 176.105 176.300 -0.002 0.000 1.070 291 R CA -0.067 56.031 56.100 -0.004 0.000 1.014 291 R CB 0.753 31.051 30.300 -0.004 0.000 1.007 291 R HN 0.386 nan 8.270 nan 0.000 0.466 292 Q N 1.006 120.802 119.800 -0.007 0.000 2.356 292 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 292 Q C -0.980 175.009 176.000 -0.019 0.000 1.058 292 Q CA -0.579 55.221 55.803 -0.004 0.000 0.802 292 Q CB 3.006 31.742 28.738 -0.003 0.000 1.303 292 Q HN 0.519 nan 8.270 nan 0.000 0.444 293 T N 2.197 116.745 114.554 -0.010 0.000 2.912 293 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 293 T C -0.826 173.849 174.700 -0.043 0.000 1.030 293 T CA -0.591 61.472 62.100 -0.062 0.000 1.020 293 T CB 1.148 69.983 68.868 -0.054 0.000 1.056 293 T HN 0.531 nan 8.240 nan 0.000 0.480 294 I N 1.924 122.407 120.570 -0.144 0.000 2.610 294 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 294 I C -1.756 174.257 176.117 -0.174 0.000 1.163 294 I CA -0.951 60.318 61.300 -0.053 0.000 1.044 294 I CB 1.274 39.258 38.000 -0.026 0.000 1.251 294 I HN 0.581 nan 8.210 nan 0.000 0.424 295 Y N 4.958 125.258 120.300 -0.000 0.000 2.352 295 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 295 Y C 0.798 176.698 175.900 -0.000 0.000 1.166 295 Y CA -0.296 57.804 58.100 -0.000 0.000 1.182 295 Y CB 1.770 40.230 38.460 -0.000 0.000 1.216 295 Y HN 0.574 nan 8.280 nan 0.000 0.474 296 S N 0.671 116.436 115.700 0.109 0.000 2.690 296 S HA 0.660 5.130 4.470 -0.000 0.000 0.291 296 S C 0.077 174.716 174.600 0.065 0.000 1.138 296 S CA -0.379 57.860 58.200 0.064 0.000 1.013 296 S CB 1.096 64.311 63.200 0.026 0.000 1.053 296 S HN 1.032 nan 8.310 nan 0.000 0.539 307 L N 5.629 126.852 121.223 0.001 0.000 2.325 307 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 307 L C 0.917 177.788 176.870 0.001 0.000 1.089 307 L CA 0.359 55.199 54.840 0.001 0.000 0.836 307 L CB 0.888 42.947 42.059 0.001 0.000 1.184 307 L HN 0.789 nan 8.230 nan 0.000 0.444 308 A N 4.365 127.186 122.820 0.001 0.000 2.346 308 A HA 0.664 4.984 4.320 -0.000 0.000 0.255 308 A C 0.381 177.965 177.584 0.000 0.000 1.113 308 A CA 0.107 52.144 52.037 0.001 0.000 0.798 308 A CB -0.028 18.973 19.000 0.001 0.000 1.073 308 A HN 0.986 nan 8.150 nan 0.000 0.502 309 A N 0.586 123.406 122.820 0.000 0.000 2.351 309 A HA 0.603 4.923 4.320 -0.000 0.000 0.257 309 A C -2.029 175.555 177.584 0.000 0.000 1.087 309 A CA -1.117 50.921 52.037 0.000 0.000 0.798 309 A CB -0.870 18.130 19.000 0.000 0.000 1.033 309 A HN 0.689 nan 8.150 nan 0.000 0.488 310 P HA 0.317 nan 4.420 nan 0.000 0.272 310 P C -2.443 174.857 177.300 0.000 0.000 1.230 310 P CA -0.909 62.191 63.100 0.000 0.000 0.788 310 P CB -0.338 31.362 31.700 0.000 0.000 0.949 311 P HA 0.078 nan 4.420 nan 0.000 0.268 311 P C 0.705 178.005 177.300 0.000 0.000 1.204 311 P CA -0.013 63.087 63.100 0.000 0.000 0.768 311 P CB 0.589 32.289 31.700 0.000 0.000 0.842 312 K N 2.485 122.885 120.400 0.000 0.000 1.980 312 K HA -0.111 4.209 4.320 -0.000 0.000 0.223 312 K C 1.336 177.936 176.600 0.000 0.000 1.052 312 K CA 2.285 58.572 56.287 0.000 0.000 0.974 312 K CB -1.642 30.858 32.500 0.000 0.000 0.734 312 K HN 0.855 nan 8.250 nan 0.000 0.447 313 E N 0.506 120.707 120.200 0.000 0.000 2.222 313 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 313 E C 0.218 176.818 176.600 0.000 0.000 0.982 313 E CA -0.398 56.002 56.400 0.000 0.000 0.842 313 E CB 0.744 30.445 29.700 0.000 0.000 1.144 313 E HN 0.595 nan 8.360 nan 0.000 0.397 314 R N 0.000 120.500 120.500 0.000 0.000 2.786 314 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 314 R CA 0.000 56.100 56.100 0.000 0.000 0.921 314 R CB 0.000 30.300 30.300 0.000 0.000 0.687 314 R HN 0.000 nan 8.270 nan 0.000 0.535