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 1mpj_1_A 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 I N 0.602 121.070 120.570 -0.170 0.000 2.617 2 I HA 0.038 4.204 4.170 -0.007 0.000 0.256 2 I C 2.351 178.348 176.117 -0.200 0.000 1.167 2 I CA 0.893 61.969 61.300 -0.373 0.000 1.469 2 I CB -0.020 37.415 38.000 -0.942 0.000 1.098 2 I HN 0.183 nan 8.210 nan 0.000 0.436 3 V N 1.023 120.854 119.914 -0.137 0.000 2.307 3 V HA -0.261 3.855 4.120 -0.007 0.000 0.245 3 V C 2.456 178.521 176.094 -0.050 0.000 1.045 3 V CA 2.086 64.335 62.300 -0.085 0.000 1.024 3 V CB -0.653 31.131 31.823 -0.065 0.000 0.651 3 V HN 0.464 nan 8.190 nan 0.000 0.449 4 E N -0.177 120.003 120.200 -0.034 0.000 2.038 4 E HA -0.329 4.017 4.350 -0.007 0.000 0.195 4 E C 2.302 178.903 176.600 0.000 0.000 1.000 4 E CA 2.198 58.592 56.400 -0.011 0.000 0.803 4 E CB -0.052 29.648 29.700 0.000 0.000 0.750 4 E HN 0.715 nan 8.360 nan 0.000 0.448 5 Q N -0.485 119.321 119.800 0.010 0.000 2.049 5 Q HA -0.107 4.228 4.340 -0.007 0.000 0.198 5 Q C 1.931 177.946 176.000 0.026 0.000 0.971 5 Q CA 1.754 57.579 55.803 0.037 0.000 0.833 5 Q CB 0.015 28.809 28.738 0.093 0.000 0.896 5 Q HN 0.325 nan 8.270 nan 0.000 0.434 6 c N -0.393 118.203 118.600 -0.006 0.000 2.791 6 c HA 0.260 4.826 4.570 -0.007 0.000 0.270 6 c C 2.066 176.146 174.090 -0.017 0.000 1.257 6 c CA -0.618 55.706 56.329 -0.008 0.000 1.699 6 c CB -0.836 41.653 42.510 -0.035 0.000 1.904 6 c HN 0.667 nan 8.230 nan 0.000 0.603 7 C N 0.314 119.602 119.300 -0.020 0.000 2.609 7 C HA 0.000 4.456 4.460 -0.007 0.000 0.305 7 C C 3.022 178.007 174.990 -0.008 0.000 1.319 7 C CA 1.390 60.397 59.018 -0.018 0.000 1.793 7 C CB -1.179 26.547 27.740 -0.024 0.000 2.260 7 C HN 0.747 nan 8.230 nan 0.000 0.535 8 T N -0.321 114.231 114.554 -0.003 0.000 2.770 8 T HA -0.005 4.341 4.350 -0.007 0.000 0.263 8 T C 0.659 175.362 174.700 0.005 0.000 1.039 8 T CA 1.457 63.558 62.100 0.001 0.000 1.142 8 T CB -0.098 68.772 68.868 0.004 0.000 0.868 8 T HN 0.379 nan 8.240 nan 0.000 0.435 9 S N 0.205 115.911 115.700 0.010 0.000 2.526 9 S HA 0.630 5.096 4.470 -0.007 0.000 0.293 9 S C -0.639 173.972 174.600 0.018 0.000 1.092 9 S CA -0.856 57.353 58.200 0.015 0.000 0.980 9 S CB 1.623 64.834 63.200 0.019 0.000 1.048 9 S HN 0.404 nan 8.310 nan 0.000 0.483 10 I N 2.077 122.658 120.570 0.019 0.000 2.664 10 I HA 0.019 4.185 4.170 -0.007 0.000 0.284 10 I C -0.022 176.115 176.117 0.034 0.000 1.154 10 I CA 0.154 61.467 61.300 0.021 0.000 1.402 10 I CB -0.336 37.676 38.000 0.019 0.000 1.395 10 I HN 0.528 nan 8.210 nan 0.000 0.545 11 c N 5.568 124.191 118.600 0.039 0.000 2.401 11 c HA 0.437 5.002 4.570 -0.007 0.000 0.365 11 c C 1.038 175.156 174.090 0.046 0.000 1.250 11 c CA -0.634 55.731 56.329 0.060 0.000 2.131 11 c CB 0.489 43.051 42.510 0.087 0.000 2.445 11 c HN 0.891 nan 8.230 nan 0.000 0.550 12 S N 2.632 118.367 115.700 0.060 0.000 2.661 12 S HA 0.291 4.757 4.470 -0.007 0.000 0.265 12 S C 0.961 175.537 174.600 -0.040 0.000 1.225 12 S CA -0.574 57.648 58.200 0.038 0.000 0.986 12 S CB 0.305 63.588 63.200 0.138 0.000 1.008 12 S HN 0.788 nan 8.310 nan 0.000 0.565 13 L N -0.059 121.043 121.223 -0.203 0.000 2.083 13 L HA -0.058 4.278 4.340 -0.007 0.000 0.209 13 L C 2.026 178.684 176.870 -0.353 0.000 1.083 13 L CA 1.483 56.126 54.840 -0.329 0.000 0.752 13 L CB -0.507 41.260 42.059 -0.487 0.000 0.899 13 L HN 0.805 nan 8.230 nan 0.000 0.433 14 Y N 0.383 120.692 120.300 0.016 0.000 2.145 14 Y HA -0.294 4.254 4.550 -0.002 0.000 0.286 14 Y C 2.781 178.679 175.900 -0.004 0.000 1.145 14 Y CA 1.790 59.892 58.100 0.003 0.000 1.148 14 Y CB -0.795 37.666 38.460 0.000 0.000 0.981 14 Y HN 0.279 nan 8.280 nan 0.000 0.507 15 Q N -0.353 119.523 119.800 0.128 0.000 2.119 15 Q HA -0.104 4.232 4.340 -0.007 0.000 0.201 15 Q C 2.206 178.251 176.000 0.074 0.000 0.972 15 Q CA 1.191 57.044 55.803 0.084 0.000 0.847 15 Q CB -0.245 28.562 28.738 0.115 0.000 0.903 15 Q HN 0.470 nan 8.270 nan 0.000 0.433 16 L N 0.225 121.515 121.223 0.112 0.000 2.217 16 L HA -0.144 4.192 4.340 -0.007 0.000 0.211 16 L C 2.114 179.055 176.870 0.119 0.000 1.107 16 L CA 0.827 55.788 54.840 0.202 0.000 0.783 16 L CB -0.167 41.955 42.059 0.106 0.000 0.919 16 L HN 0.250 nan 8.230 nan 0.000 0.442 17 E N 0.215 120.423 120.200 0.014 0.000 2.265 17 E HA -0.193 4.152 4.350 -0.007 0.000 0.196 17 E C 1.668 178.232 176.600 -0.060 0.000 0.996 17 E CA 0.636 57.030 56.400 -0.010 0.000 0.832 17 E CB 0.167 29.863 29.700 -0.006 0.000 0.756 17 E HN 0.495 nan 8.360 nan 0.000 0.491 18 N N -0.201 118.389 118.700 -0.184 0.000 2.223 18 N HA -0.170 4.566 4.740 -0.007 0.000 0.185 18 N C 0.847 176.097 175.510 -0.434 0.000 1.016 18 N CA 1.080 53.910 53.050 -0.366 0.000 0.863 18 N CB -0.231 37.912 38.487 -0.573 0.000 0.983 18 N HN 0.358 nan 8.380 nan 0.000 0.429 19 Y N 0.439 120.741 120.300 0.004 0.000 2.482 19 Y HA 0.212 4.759 4.550 -0.005 0.000 0.270 19 Y C 1.278 177.178 175.900 -0.001 0.000 1.152 19 Y CA -0.907 57.193 58.100 0.001 0.000 1.292 19 Y CB -0.450 38.009 38.460 -0.002 0.000 1.070 19 Y HN -0.084 nan 8.280 nan 0.000 0.528 20 C N 0.965 120.315 119.300 0.083 0.000 2.705 20 C HA 0.030 4.486 4.460 -0.007 0.000 0.365 20 C C 1.186 176.197 174.990 0.035 0.000 1.353 20 C CA -0.722 58.328 59.018 0.052 0.000 2.339 20 C CB -0.293 27.464 27.740 0.027 0.000 2.576 20 C HN 0.479 nan 8.230 nan 0.000 0.716 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667