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 1evr_1_E 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.915 174.900 0.024 0.000 0.946 1 G CA 0.000 45.121 45.100 0.034 0.000 0.502 2 I N 0.531 121.077 120.570 -0.041 0.000 2.315 2 I HA -0.098 4.076 4.170 0.006 0.000 0.248 2 I C 2.705 178.756 176.117 -0.109 0.000 1.117 2 I CA 2.285 63.491 61.300 -0.157 0.000 1.404 2 I CB 0.023 37.686 38.000 -0.561 0.000 1.071 2 I HN 0.476 nan 8.210 nan 0.000 0.419 3 V N -1.014 118.848 119.914 -0.087 0.000 2.358 3 V HA -0.202 3.921 4.120 0.006 0.000 0.246 3 V C 2.242 178.318 176.094 -0.030 0.000 1.047 3 V CA 1.774 64.038 62.300 -0.060 0.000 1.035 3 V CB -1.022 30.771 31.823 -0.050 0.000 0.658 3 V HN 0.359 nan 8.190 nan 0.000 0.452 4 E N 0.797 120.987 120.200 -0.017 0.000 2.058 4 E HA -0.216 4.138 4.350 0.006 0.000 0.194 4 E C 2.314 178.917 176.600 0.004 0.000 0.997 4 E CA 2.150 58.548 56.400 -0.003 0.000 0.801 4 E CB -0.519 29.184 29.700 0.004 0.000 0.746 4 E HN 0.794 nan 8.360 nan 0.000 0.450 5 Q N -1.004 118.803 119.800 0.013 0.000 2.049 5 Q HA -0.035 4.309 4.340 0.006 0.000 0.198 5 Q C 1.761 177.773 176.000 0.019 0.000 0.971 5 Q CA 1.531 57.350 55.803 0.027 0.000 0.833 5 Q CB 0.046 28.819 28.738 0.059 0.000 0.896 5 Q HN 0.310 nan 8.270 nan 0.000 0.434 6 c N -1.209 117.392 118.600 0.001 0.000 2.791 6 c HA 0.191 4.765 4.570 0.006 0.000 0.270 6 c C 1.755 175.838 174.090 -0.012 0.000 1.257 6 c CA -0.605 55.721 56.329 -0.004 0.000 1.699 6 c CB -0.618 41.879 42.510 -0.022 0.000 1.904 6 c HN 0.592 nan 8.230 nan 0.000 0.603 7 C N 0.914 120.206 119.300 -0.014 0.000 2.912 7 C HA 0.041 4.505 4.460 0.006 0.000 0.274 7 C C 2.722 177.709 174.990 -0.005 0.000 1.248 7 C CA 1.032 60.043 59.018 -0.013 0.000 1.694 7 C CB -1.328 26.401 27.740 -0.019 0.000 2.024 7 C HN 0.798 nan 8.230 nan 0.000 0.605 8 T N -2.560 111.993 114.554 -0.001 0.000 2.939 8 T HA 0.049 4.403 4.350 0.006 0.000 0.254 8 T C 0.824 175.527 174.700 0.005 0.000 1.041 8 T CA 0.862 62.964 62.100 0.002 0.000 1.142 8 T CB 0.060 68.931 68.868 0.005 0.000 0.874 8 T HN 0.278 nan 8.240 nan 0.000 0.452 9 S N -0.523 115.182 115.700 0.009 0.000 2.599 9 S HA 0.642 5.115 4.470 0.006 0.000 0.287 9 S C -1.075 173.533 174.600 0.014 0.000 1.105 9 S CA -1.030 57.178 58.200 0.012 0.000 0.899 9 S CB 1.499 64.709 63.200 0.016 0.000 1.100 9 S HN 0.500 nan 8.310 nan 0.000 0.482 10 I N 2.753 123.333 120.570 0.016 0.000 2.471 10 I HA 0.300 4.474 4.170 0.006 0.000 0.286 10 I C -0.411 175.723 176.117 0.029 0.000 1.079 10 I CA -0.346 60.965 61.300 0.018 0.000 1.398 10 I CB 0.030 38.040 38.000 0.017 0.000 1.403 10 I HN 0.575 nan 8.210 nan 0.000 0.530 11 c N 6.454 125.073 118.600 0.031 0.000 2.527 11 c HA 0.349 4.923 4.570 0.006 0.000 0.396 11 c C 0.910 175.032 174.090 0.053 0.000 1.289 11 c CA -0.558 55.799 56.329 0.047 0.000 2.047 11 c CB 0.323 42.864 42.510 0.051 0.000 2.568 11 c HN 0.882 nan 8.230 nan 0.000 0.573 12 S N 3.223 118.966 115.700 0.072 0.000 2.634 12 S HA 0.342 4.816 4.470 0.006 0.000 0.261 12 S C 0.989 175.642 174.600 0.087 0.000 1.271 12 S CA -0.603 57.647 58.200 0.083 0.000 0.985 12 S CB 0.308 63.576 63.200 0.115 0.000 0.968 12 S HN 0.623 nan 8.310 nan 0.000 0.568 13 L N -0.331 120.946 121.223 0.090 0.000 2.131 13 L HA -0.070 4.274 4.340 0.006 0.000 0.210 13 L C 2.468 179.401 176.870 0.106 0.000 1.092 13 L CA 1.606 56.496 54.840 0.084 0.000 0.759 13 L CB -0.813 41.291 42.059 0.074 0.000 0.903 13 L HN 0.833 nan 8.230 nan 0.000 0.435 14 Y N 1.310 121.623 120.300 0.022 0.000 2.181 14 Y HA -0.268 4.285 4.550 0.005 0.000 0.288 14 Y C 2.605 178.514 175.900 0.014 0.000 1.146 14 Y CA 1.592 59.699 58.100 0.013 0.000 1.164 14 Y CB -0.316 38.148 38.460 0.006 0.000 0.982 14 Y HN 0.188 nan 8.280 nan 0.000 0.515 15 Q N -0.146 119.580 119.800 -0.124 0.000 2.119 15 Q HA -0.117 4.226 4.340 0.006 0.000 0.201 15 Q C 2.295 178.253 176.000 -0.071 0.000 0.972 15 Q CA 1.718 57.407 55.803 -0.189 0.000 0.847 15 Q CB -0.159 28.581 28.738 0.003 0.000 0.903 15 Q HN 0.501 nan 8.270 nan 0.000 0.433 16 L N 0.627 121.871 121.223 0.034 0.000 2.141 16 L HA -0.146 4.198 4.340 0.006 0.000 0.209 16 L C 2.073 178.998 176.870 0.091 0.000 1.094 16 L CA 0.899 55.822 54.840 0.139 0.000 0.763 16 L CB -0.354 41.757 42.059 0.087 0.000 0.908 16 L HN 0.254 nan 8.230 nan 0.000 0.437 17 E N 0.253 120.436 120.200 -0.027 0.000 2.209 17 E HA -0.268 4.086 4.350 0.006 0.000 0.196 17 E C 1.688 178.203 176.600 -0.142 0.000 0.993 17 E CA 1.223 57.591 56.400 -0.053 0.000 0.819 17 E CB -0.252 29.420 29.700 -0.048 0.000 0.745 17 E HN 0.457 nan 8.360 nan 0.000 0.477 18 N N 0.327 118.846 118.700 -0.301 0.000 2.192 18 N HA -0.211 4.532 4.740 0.006 0.000 0.188 18 N C 1.066 176.267 175.510 -0.516 0.000 1.013 18 N CA 1.243 54.002 53.050 -0.485 0.000 0.863 18 N CB -0.127 37.922 38.487 -0.729 0.000 0.990 18 N HN 0.192 nan 8.380 nan 0.000 0.430 19 Y N -0.471 119.784 120.300 -0.075 0.000 2.490 19 Y HA 0.279 4.830 4.550 0.001 0.000 0.281 19 Y C 0.827 176.706 175.900 -0.035 0.000 1.174 19 Y CA -0.629 57.442 58.100 -0.049 0.000 1.295 19 Y CB -0.461 37.974 38.460 -0.042 0.000 1.062 19 Y HN 0.032 nan 8.280 nan 0.000 0.522 20 C N 1.454 120.783 119.300 0.048 0.000 2.652 20 C HA 0.070 4.534 4.460 0.006 0.000 0.412 20 C C 1.038 176.035 174.990 0.012 0.000 1.294 20 C CA -0.892 58.145 59.018 0.033 0.000 2.127 20 C CB -0.615 27.134 27.740 0.015 0.000 2.691 20 C HN 0.498 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.710 118.700 0.017 0.000 1.763 21 N HA 0.000 4.744 4.740 0.006 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667