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 1fub_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 I N 0.917 121.416 120.570 -0.120 0.000 2.163 2 I HA -0.168 3.997 4.170 -0.008 0.000 0.243 2 I C 2.602 178.569 176.117 -0.249 0.000 1.085 2 I CA 2.469 63.519 61.300 -0.417 0.000 1.347 2 I CB 0.060 37.553 38.000 -0.844 0.000 1.044 2 I HN 0.443 nan 8.210 nan 0.000 0.408 3 V N -1.177 118.637 119.914 -0.167 0.000 2.913 3 V HA -0.107 4.009 4.120 -0.008 0.000 0.260 3 V C 2.023 178.083 176.094 -0.057 0.000 1.098 3 V CA 1.488 63.726 62.300 -0.103 0.000 1.121 3 V CB -1.068 30.708 31.823 -0.078 0.000 0.714 3 V HN 0.464 nan 8.190 nan 0.000 0.487 4 E N 0.173 120.348 120.200 -0.042 0.000 2.299 4 E HA -0.062 4.284 4.350 -0.008 0.000 0.193 4 E C 2.014 178.621 176.600 0.012 0.000 0.998 4 E CA 0.585 56.980 56.400 -0.009 0.000 0.851 4 E CB -0.054 29.649 29.700 0.004 0.000 0.795 4 E HN 0.624 nan 8.360 nan 0.000 0.492 5 Q N -0.467 119.344 119.800 0.019 0.000 2.339 5 Q HA 0.062 4.397 4.340 -0.008 0.000 0.205 5 Q C 1.799 177.830 176.000 0.051 0.000 0.925 5 Q CA 0.612 56.456 55.803 0.069 0.000 0.898 5 Q CB 0.245 29.092 28.738 0.181 0.000 1.013 5 Q HN 0.268 nan 8.270 nan 0.000 0.504 6 c N -1.185 117.423 118.600 0.012 0.000 3.230 6 c HA 0.251 4.816 4.570 -0.008 0.000 0.300 6 c C 2.501 176.588 174.090 -0.005 0.000 1.292 6 c CA -0.870 55.465 56.329 0.009 0.000 1.707 6 c CB -0.577 41.932 42.510 -0.002 0.000 2.181 6 c HN 0.484 nan 8.230 nan 0.000 0.655 7 C N 1.932 121.224 119.300 -0.012 0.000 2.762 7 C HA -0.069 4.387 4.460 -0.008 0.000 0.288 7 C C 2.895 177.883 174.990 -0.003 0.000 1.272 7 C CA 2.285 61.296 59.018 -0.012 0.000 1.729 7 C CB -1.086 26.644 27.740 -0.017 0.000 2.135 7 C HN 0.682 nan 8.230 nan 0.000 0.482 8 T N 0.009 114.563 114.554 0.001 0.000 3.113 8 T HA 0.045 4.390 4.350 -0.008 0.000 0.263 8 T C 0.370 175.075 174.700 0.010 0.000 1.143 8 T CA 0.671 62.773 62.100 0.005 0.000 1.090 8 T CB -0.395 68.476 68.868 0.005 0.000 0.922 8 T HN 0.608 nan 8.240 nan 0.000 0.521 9 S N 1.386 117.094 115.700 0.013 0.000 2.548 9 S HA 0.669 5.134 4.470 -0.008 0.000 0.276 9 S C -0.564 174.048 174.600 0.021 0.000 1.129 9 S CA -1.447 56.765 58.200 0.020 0.000 0.931 9 S CB 1.608 64.825 63.200 0.028 0.000 1.068 9 S HN 0.388 nan 8.310 nan 0.000 0.480 10 I N -0.568 120.014 120.570 0.021 0.000 2.612 10 I HA 0.802 4.968 4.170 -0.008 0.000 0.295 10 I C -0.471 175.665 176.117 0.031 0.000 1.011 10 I CA -0.263 61.049 61.300 0.019 0.000 1.326 10 I CB 0.415 38.423 38.000 0.014 0.000 1.427 10 I HN 0.734 nan 8.210 nan 0.000 0.537 11 c N 3.167 121.785 118.600 0.030 0.000 2.707 11 c HA 0.741 5.307 4.570 -0.008 0.000 0.313 11 c C 0.317 174.415 174.090 0.014 0.000 1.209 11 c CA -0.533 55.822 56.329 0.044 0.000 1.635 11 c CB 1.286 43.841 42.510 0.075 0.000 2.206 11 c HN 0.901 nan 8.230 nan 0.000 0.485 12 S N 0.249 115.957 115.700 0.014 0.000 2.651 12 S HA 0.394 4.859 4.470 -0.008 0.000 0.291 12 S C 1.033 175.496 174.600 -0.229 0.000 1.141 12 S CA -0.634 57.514 58.200 -0.087 0.000 1.027 12 S CB 1.077 64.284 63.200 0.012 0.000 1.043 12 S HN 0.779 nan 8.310 nan 0.000 0.530 13 L N 2.449 123.390 121.223 -0.471 0.000 2.064 13 L HA -0.258 4.077 4.340 -0.008 0.000 0.216 13 L C 1.592 178.252 176.870 -0.349 0.000 1.077 13 L CA 2.022 56.603 54.840 -0.433 0.000 0.766 13 L CB -0.401 41.343 42.059 -0.525 0.000 0.890 13 L HN 0.897 nan 8.230 nan 0.000 0.435 14 Y N -0.677 119.629 120.300 0.010 0.000 2.200 14 Y HA -0.199 4.350 4.550 -0.002 0.000 0.290 14 Y C 2.504 178.399 175.900 -0.008 0.000 1.137 14 Y CA 0.926 59.026 58.100 -0.001 0.000 1.163 14 Y CB -0.994 37.463 38.460 -0.005 0.000 0.988 14 Y HN 0.233 nan 8.280 nan 0.000 0.518 15 Q N 0.398 120.291 119.800 0.156 0.000 2.541 15 Q HA -0.001 4.335 4.340 -0.008 0.000 0.215 15 Q C 1.450 177.473 176.000 0.039 0.000 0.977 15 Q CA 0.604 56.459 55.803 0.087 0.000 0.934 15 Q CB -0.136 28.667 28.738 0.109 0.000 0.988 15 Q HN 0.602 nan 8.270 nan 0.000 0.521 16 L N -0.643 120.608 121.223 0.046 0.000 2.513 16 L HA 0.040 4.375 4.340 -0.008 0.000 0.222 16 L C 1.612 178.523 176.870 0.067 0.000 1.096 16 L CA 0.216 55.126 54.840 0.116 0.000 0.857 16 L CB 0.092 42.200 42.059 0.082 0.000 1.026 16 L HN 0.163 nan 8.230 nan 0.000 0.469 17 E N 0.677 120.881 120.200 0.007 0.000 2.409 17 E HA -0.130 4.215 4.350 -0.008 0.000 0.198 17 E C 1.235 177.792 176.600 -0.072 0.000 1.024 17 E CA 0.342 56.740 56.400 -0.005 0.000 0.861 17 E CB 0.012 29.717 29.700 0.009 0.000 0.788 17 E HN 0.477 nan 8.360 nan 0.000 0.521 18 N N 0.071 118.646 118.700 -0.208 0.000 2.364 18 N HA -0.142 4.594 4.740 -0.008 0.000 0.183 18 N C 0.724 175.967 175.510 -0.446 0.000 1.022 18 N CA 1.072 53.887 53.050 -0.392 0.000 0.883 18 N CB -0.009 38.088 38.487 -0.649 0.000 0.965 18 N HN 0.342 nan 8.380 nan 0.000 0.438 19 Y N -0.483 119.822 120.300 0.008 0.000 2.444 19 Y HA 0.298 4.845 4.550 -0.006 0.000 0.249 19 Y C 0.745 176.647 175.900 0.003 0.000 1.134 19 Y CA -1.145 56.958 58.100 0.004 0.000 1.261 19 Y CB -0.172 38.288 38.460 0.001 0.000 1.143 19 Y HN -0.140 nan 8.280 nan 0.000 0.523 20 C N 1.966 121.326 119.300 0.101 0.000 2.593 20 C HA 0.118 4.573 4.460 -0.008 0.000 0.409 20 C C 1.095 176.111 174.990 0.043 0.000 1.304 20 C CA -0.973 58.085 59.018 0.066 0.000 2.007 20 C CB -1.145 26.620 27.740 0.041 0.000 2.614 20 C HN 0.556 nan 8.230 nan 0.000 0.585 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667