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 1wav_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 3.949 3.960 -0.019 0.000 0.244 1 G C 0.000 174.876 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 I N 0.997 121.463 120.570 -0.173 0.000 2.361 2 I HA -0.140 4.019 4.170 -0.019 0.000 0.251 2 I C 2.758 178.771 176.117 -0.174 0.000 1.133 2 I CA 2.258 63.354 61.300 -0.339 0.000 1.413 2 I CB 0.018 37.603 38.000 -0.691 0.000 1.073 2 I HN 0.440 nan 8.210 nan 0.000 0.424 3 V N -1.254 118.589 119.914 -0.119 0.000 2.594 3 V HA -0.230 3.879 4.120 -0.019 0.000 0.253 3 V C 2.246 178.311 176.094 -0.049 0.000 1.069 3 V CA 2.127 64.381 62.300 -0.077 0.000 1.082 3 V CB -0.711 31.076 31.823 -0.059 0.000 0.680 3 V HN 0.537 nan 8.190 nan 0.000 0.469 4 E N 1.138 121.315 120.200 -0.037 0.000 2.060 4 E HA -0.218 4.121 4.350 -0.019 0.000 0.189 4 E C 2.351 178.942 176.600 -0.016 0.000 0.974 4 E CA 1.623 58.011 56.400 -0.020 0.000 0.808 4 E CB -0.094 29.601 29.700 -0.009 0.000 0.768 4 E HN 0.972 nan 8.360 nan 0.000 0.453 5 Q N -0.891 118.901 119.800 -0.013 0.000 2.245 5 Q HA -0.008 4.320 4.340 -0.019 0.000 0.201 5 Q C 2.028 178.021 176.000 -0.011 0.000 0.955 5 Q CA 1.341 57.143 55.803 -0.002 0.000 0.870 5 Q CB -0.011 28.744 28.738 0.029 0.000 0.945 5 Q HN 0.177 nan 8.270 nan 0.000 0.461 6 c N -0.686 117.894 118.600 -0.034 0.000 3.065 6 c HA 0.289 4.848 4.570 -0.019 0.000 0.285 6 c C 1.780 175.849 174.090 -0.037 0.000 1.257 6 c CA -0.594 55.713 56.329 -0.038 0.000 1.691 6 c CB -0.177 42.292 42.510 -0.068 0.000 2.089 6 c HN 0.632 nan 8.230 nan 0.000 0.630 7 C N 0.393 119.671 119.300 -0.038 0.000 2.697 7 C HA 0.090 4.538 4.460 -0.019 0.000 0.267 7 C C 2.470 177.449 174.990 -0.020 0.000 1.278 7 C CA 0.802 59.802 59.018 -0.030 0.000 1.708 7 C CB -1.814 25.905 27.740 -0.034 0.000 1.860 7 C HN 0.733 nan 8.230 nan 0.000 0.589 8 T N -0.594 113.951 114.554 -0.016 0.000 3.053 8 T HA 0.127 4.466 4.350 -0.019 0.000 0.236 8 T C 0.794 175.490 174.700 -0.006 0.000 0.996 8 T CA 1.001 63.095 62.100 -0.010 0.000 1.185 8 T CB 0.171 69.033 68.868 -0.009 0.000 0.892 8 T HN 0.372 nan 8.240 nan 0.000 0.432 9 S N 0.134 115.831 115.700 -0.005 0.000 2.638 9 S HA 0.665 5.123 4.470 -0.019 0.000 0.302 9 S C -0.614 173.985 174.600 -0.002 0.000 1.096 9 S CA -0.760 57.440 58.200 -0.001 0.000 0.953 9 S CB 1.345 64.546 63.200 0.002 0.000 1.107 9 S HN 0.419 nan 8.310 nan 0.000 0.503 10 I N 1.172 121.743 120.570 0.001 0.000 2.588 10 I HA 0.168 4.326 4.170 -0.019 0.000 0.283 10 I C -0.020 176.101 176.117 0.006 0.000 1.119 10 I CA -0.291 61.011 61.300 0.002 0.000 1.419 10 I CB 0.131 38.134 38.000 0.006 0.000 1.394 10 I HN 0.386 nan 8.210 nan 0.000 0.562 11 c N 4.815 123.418 118.600 0.005 0.000 2.463 11 c HA 0.345 4.904 4.570 -0.019 0.000 0.380 11 c C 1.047 175.151 174.090 0.024 0.000 1.264 11 c CA -0.506 55.830 56.329 0.012 0.000 2.161 11 c CB 0.617 43.134 42.510 0.011 0.000 2.515 11 c HN 0.940 nan 8.230 nan 0.000 0.565 12 S N 2.635 118.356 115.700 0.035 0.000 2.608 12 S HA 0.268 4.727 4.470 -0.019 0.000 0.261 12 S C 0.618 175.259 174.600 0.068 0.000 1.314 12 S CA -0.406 57.829 58.200 0.057 0.000 0.992 12 S CB 0.331 63.584 63.200 0.088 0.000 0.935 12 S HN 0.528 nan 8.310 nan 0.000 0.564 13 L N 0.739 122.011 121.223 0.081 0.000 2.465 13 L HA 0.079 4.408 4.340 -0.019 0.000 0.224 13 L C 2.044 178.993 176.870 0.132 0.000 1.145 13 L CA 0.933 55.824 54.840 0.085 0.000 0.834 13 L CB -0.998 41.102 42.059 0.069 0.000 0.944 13 L HN 0.856 nan 8.230 nan 0.000 0.451 14 Y N 0.346 120.660 120.300 0.024 0.000 2.220 14 Y HA -0.210 4.331 4.550 -0.015 0.000 0.291 14 Y C 2.444 178.360 175.900 0.026 0.000 1.129 14 Y CA 1.417 59.528 58.100 0.017 0.000 1.161 14 Y CB -0.307 38.157 38.460 0.008 0.000 0.997 14 Y HN 0.216 nan 8.280 nan 0.000 0.522 15 Q N -0.024 119.671 119.800 -0.175 0.000 2.135 15 Q HA -0.173 4.155 4.340 -0.019 0.000 0.204 15 Q C 2.271 178.271 176.000 -0.000 0.000 0.981 15 Q CA 2.116 57.806 55.803 -0.189 0.000 0.856 15 Q CB -0.224 28.477 28.738 -0.062 0.000 0.902 15 Q HN 0.508 nan 8.270 nan 0.000 0.425 16 L N 0.027 121.290 121.223 0.067 0.000 2.156 16 L HA -0.137 4.191 4.340 -0.019 0.000 0.208 16 L C 2.301 179.264 176.870 0.156 0.000 1.095 16 L CA 0.910 55.842 54.840 0.152 0.000 0.770 16 L CB -0.353 41.759 42.059 0.089 0.000 0.914 16 L HN 0.287 nan 8.230 nan 0.000 0.439 17 E N 0.537 120.783 120.200 0.077 0.000 2.204 17 E HA -0.204 4.135 4.350 -0.019 0.000 0.195 17 E C 1.593 178.175 176.600 -0.029 0.000 0.990 17 E CA 0.683 57.119 56.400 0.060 0.000 0.821 17 E CB 0.139 29.905 29.700 0.111 0.000 0.750 17 E HN 0.453 nan 8.360 nan 0.000 0.477 18 N N -0.164 118.425 118.700 -0.186 0.000 2.430 18 N HA -0.178 4.550 4.740 -0.019 0.000 0.186 18 N C 0.322 175.484 175.510 -0.579 0.000 1.032 18 N CA 1.027 53.826 53.050 -0.419 0.000 0.893 18 N CB -0.166 37.929 38.487 -0.653 0.000 0.957 18 N HN 0.347 nan 8.380 nan 0.000 0.442 19 Y N -0.852 119.431 120.300 -0.028 0.000 2.555 19 Y HA 0.309 4.857 4.550 -0.004 0.000 0.259 19 Y C 0.840 176.735 175.900 -0.007 0.000 1.179 19 Y CA -0.881 57.208 58.100 -0.019 0.000 1.230 19 Y CB -0.153 38.294 38.460 -0.023 0.000 1.146 19 Y HN -0.095 nan 8.280 nan 0.000 0.526 20 C N 0.621 119.964 119.300 0.071 0.000 2.480 20 C HA 0.183 4.632 4.460 -0.019 0.000 0.344 20 C C 1.025 176.038 174.990 0.039 0.000 1.380 20 C CA -0.668 58.387 59.018 0.061 0.000 2.386 20 C CB 0.068 27.835 27.740 0.045 0.000 2.210 20 C HN 0.499 nan 8.230 nan 0.000 0.640 21 N N 0.000 118.720 118.700 0.033 0.000 1.763 21 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 21 N CA 0.000 53.062 53.050 0.021 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667