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 1ttw_1_B DATA FIRST_RESID 33 DATA SEQUENCE VSTQAITSDE RRFAYAVLEH 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.094 176.094 0.001 0.000 1.182 33 V CA 0.000 62.301 62.300 0.001 0.000 1.235 33 V CB 0.000 31.824 31.823 0.002 0.000 1.184 34 S N 0.664 116.364 115.700 -0.000 0.000 2.499 34 S HA 0.771 5.241 4.470 -0.000 0.000 0.225 34 S C 0.904 175.504 174.600 -0.001 0.000 1.050 34 S CA 1.427 59.627 58.200 -0.001 0.000 0.928 34 S CB 0.180 63.380 63.200 -0.001 0.000 0.803 34 S HN 1.856 nan 8.310 nan 0.000 0.506 35 T N -1.571 112.983 114.554 -0.001 0.000 2.773 35 T HA 0.830 5.180 4.350 -0.000 0.000 0.278 35 T C -0.143 174.558 174.700 0.000 0.000 1.011 35 T CA 0.221 62.321 62.100 -0.001 0.000 1.014 35 T CB 0.335 69.202 68.868 -0.002 0.000 1.293 35 T HN 0.833 nan 8.240 nan 0.000 0.554 36 Q N -0.977 118.824 119.800 0.000 0.000 3.019 36 Q HA 0.869 5.209 4.340 -0.000 0.000 0.337 36 Q C 0.062 176.064 176.000 0.002 0.000 0.900 36 Q CA -0.256 55.548 55.803 0.002 0.000 0.800 36 Q CB 0.398 29.137 28.738 0.001 0.000 1.437 36 Q HN 2.103 nan 8.270 nan 0.000 0.505 37 A N -0.109 122.713 122.820 0.003 0.000 2.618 37 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 37 A C 0.511 178.098 177.584 0.005 0.000 1.413 37 A CA 1.308 53.347 52.037 0.004 0.000 1.074 37 A CB -2.280 16.722 19.000 0.004 0.000 1.087 37 A HN 2.333 nan 8.150 nan 0.000 0.553 38 I N -0.992 119.581 120.570 0.006 0.000 3.169 38 I HA 0.990 5.160 4.170 -0.000 0.000 0.315 38 I C -0.030 176.093 176.117 0.010 0.000 1.433 38 I CA -0.087 61.217 61.300 0.007 0.000 0.915 38 I CB 0.855 38.858 38.000 0.005 0.000 1.292 38 I HN 1.603 nan 8.210 nan 0.000 0.532 39 T N -1.308 113.253 114.554 0.011 0.000 2.661 39 T HA 1.025 5.374 4.350 -0.000 0.000 0.305 39 T C 0.334 175.043 174.700 0.015 0.000 1.441 39 T CA 0.761 62.870 62.100 0.015 0.000 0.999 39 T CB 0.639 69.522 68.868 0.025 0.000 1.650 39 T HN 2.694 nan 8.240 nan 0.000 0.489 40 S N -1.306 114.406 115.700 0.020 0.000 5.444 40 S HA 0.504 4.974 4.470 -0.000 0.000 0.141 40 S C 0.070 174.686 174.600 0.028 0.000 1.258 40 S CA 1.704 59.914 58.200 0.018 0.000 1.126 40 S CB -0.385 62.821 63.200 0.009 0.000 2.053 40 S HN 1.612 nan 8.310 nan 0.000 0.692 41 D N 0.439 120.858 120.400 0.031 0.000 2.970 41 D HA 0.704 5.344 4.640 -0.000 0.000 0.282 41 D C 0.401 176.754 176.300 0.089 0.000 1.291 41 D CA 0.678 54.707 54.000 0.047 0.000 0.967 41 D CB -0.268 40.553 40.800 0.035 0.000 1.017 41 D HN 0.875 nan 8.370 nan 0.000 0.512 42 E N -1.661 118.602 120.200 0.105 0.000 2.662 42 E HA 0.335 4.685 4.350 -0.000 0.000 0.205 42 E C 1.994 178.667 176.600 0.122 0.000 1.003 42 E CA 0.834 57.343 56.400 0.182 0.000 1.685 42 E CB -0.834 28.965 29.700 0.166 0.000 2.386 42 E HN 0.757 nan 8.360 nan 0.000 1.092 43 R N 0.631 121.174 120.500 0.072 0.000 2.388 43 R HA 0.048 4.388 4.340 -0.000 0.000 0.233 43 R C 2.477 178.798 176.300 0.035 0.000 1.156 43 R CA 2.932 59.057 56.100 0.042 0.000 1.036 43 R CB -1.776 28.542 30.300 0.030 0.000 0.847 43 R HN 0.832 nan 8.270 nan 0.000 0.483 44 R N -0.612 119.923 120.500 0.057 0.000 1.981 44 R HA 0.352 4.692 4.340 -0.000 0.000 0.207 44 R C 2.140 178.478 176.300 0.063 0.000 1.375 44 R CA 1.198 57.331 56.100 0.055 0.000 1.068 44 R CB -1.311 29.029 30.300 0.066 0.000 0.890 44 R HN 0.637 nan 8.270 nan 0.000 0.481 45 F N 1.925 121.875 119.950 -0.000 0.000 2.147 45 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 45 F C 2.315 178.115 175.800 -0.000 0.000 1.084 45 F CA 1.761 59.761 58.000 -0.000 0.000 1.268 45 F CB -0.447 38.553 39.000 -0.000 0.000 1.009 45 F HN 0.449 nan 8.300 nan 0.000 0.486 46 A N 0.348 123.185 122.820 0.030 0.000 1.823 46 A HA -0.121 4.198 4.320 -0.000 0.000 0.214 46 A C 2.517 180.020 177.584 -0.136 0.000 1.227 46 A CA 2.544 54.539 52.037 -0.069 0.000 0.616 46 A CB -2.124 16.930 19.000 0.090 0.000 0.874 46 A HN 0.840 nan 8.150 nan 0.000 0.455 47 Y N -1.552 118.716 120.300 -0.054 0.000 2.185 47 Y HA -0.233 4.317 4.550 -0.000 0.000 0.268 47 Y C 2.985 178.833 175.900 -0.087 0.000 1.281 47 Y CA 3.354 61.422 58.100 -0.054 0.000 1.101 47 Y CB -1.639 36.805 38.460 -0.027 0.000 0.914 47 Y HN 0.731 nan 8.280 nan 0.000 0.517 48 A N -0.810 121.934 122.820 -0.128 0.000 1.872 48 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 48 A C 2.468 179.935 177.584 -0.195 0.000 1.187 48 A CA 1.885 53.834 52.037 -0.148 0.000 0.614 48 A CB -1.051 17.859 19.000 -0.151 0.000 0.826 48 A HN 0.807 nan 8.150 nan 0.000 0.442 49 V N 0.501 120.218 119.914 -0.329 0.000 2.287 49 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 49 V C 2.052 178.043 176.094 -0.172 0.000 1.053 49 V CA 1.394 63.508 62.300 -0.310 0.000 1.027 49 V CB -0.835 30.705 31.823 -0.471 0.000 0.646 49 V HN 0.572 nan 8.190 nan 0.000 0.447 50 L N 0.351 121.485 121.223 -0.148 0.000 3.475 50 L HA -0.157 4.183 4.340 -0.000 0.000 0.268 50 L C 1.559 178.386 176.870 -0.071 0.000 1.182 50 L CA 1.431 56.218 54.840 -0.087 0.000 0.878 50 L CB -1.102 40.914 42.059 -0.072 0.000 1.212 50 L HN 0.726 nan 8.230 nan 0.000 0.442 51 E N -3.118 117.036 120.200 -0.077 0.000 2.186 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.244 51 E C 0.868 177.437 176.600 -0.052 0.000 1.089 51 E CA 0.415 56.782 56.400 -0.055 0.000 1.667 51 E CB -0.435 29.237 29.700 -0.047 0.000 3.574 51 E HN 0.517 nan 8.360 nan 0.000 1.014 52 H N 0.000 119.032 119.070 -0.064 0.000 0.000 52 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 52 H CA 0.000 56.015 56.048 -0.056 0.000 0.000 52 H CB 0.000 29.715 29.762 -0.079 0.000 0.000 52 H HN 0.000 nan 8.280 nan 0.000 0.000