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 2r35_1_A DATA FIRST_RESID 0 DATA SEQUENCE RGIVEQcCTS IcSLYQLENY CN 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.355 176.300 0.092 0.000 0.893 0 R CA 0.000 56.152 56.100 0.087 0.000 0.921 0 R CB 0.000 30.332 30.300 0.054 0.000 0.687 1 G N 2.256 111.146 108.800 0.150 0.000 2.767 1 G HA2 -0.199 3.761 3.960 0.001 0.000 0.686 1 G HA3 -0.199 3.761 3.960 0.001 0.000 0.686 1 G C 0.258 175.092 174.900 -0.110 0.000 1.213 1 G CA -0.159 44.959 45.100 0.029 0.000 0.803 1 G HN 0.916 nan 8.290 nan 0.000 0.603 2 I N 1.610 121.757 120.570 -0.705 0.000 2.252 2 I HA -0.138 4.032 4.170 0.001 0.000 0.245 2 I C 2.578 178.524 176.117 -0.285 0.000 1.102 2 I CA 2.022 62.816 61.300 -0.845 0.000 1.385 2 I CB -0.250 36.948 38.000 -1.337 0.000 1.064 2 I HN 0.538 nan 8.210 nan 0.000 0.414 3 V N 1.444 121.220 119.914 -0.229 0.000 2.231 3 V HA -0.355 3.766 4.120 0.001 0.000 0.250 3 V C 2.507 178.563 176.094 -0.063 0.000 1.058 3 V CA 2.490 64.721 62.300 -0.116 0.000 1.022 3 V CB -1.001 30.767 31.823 -0.090 0.000 0.640 3 V HN 0.488 nan 8.190 nan 0.000 0.445 4 E N -0.623 119.550 120.200 -0.045 0.000 2.051 4 E HA -0.254 4.097 4.350 0.001 0.000 0.192 4 E C 2.271 178.877 176.600 0.011 0.000 0.991 4 E CA 1.386 57.780 56.400 -0.009 0.000 0.799 4 E CB -0.119 29.584 29.700 0.006 0.000 0.748 4 E HN 0.611 nan 8.360 nan 0.000 0.449 5 Q N -1.037 118.782 119.800 0.032 0.000 2.392 5 Q HA 0.014 4.354 4.340 0.001 0.000 0.203 5 Q C 1.140 177.182 176.000 0.070 0.000 0.917 5 Q CA 0.230 56.076 55.803 0.071 0.000 0.939 5 Q CB 0.523 29.345 28.738 0.140 0.000 1.063 5 Q HN 0.275 nan 8.270 nan 0.000 0.516 6 c N -1.840 116.787 118.600 0.044 0.000 3.336 6 c HA 0.238 4.808 4.570 0.001 0.000 0.291 6 c C 1.784 175.884 174.090 0.016 0.000 1.363 6 c CA -0.595 55.758 56.329 0.040 0.000 1.737 6 c CB -0.372 42.166 42.510 0.047 0.000 2.274 6 c HN 0.550 nan 8.230 nan 0.000 0.663 7 C N 0.452 119.755 119.300 0.006 0.000 2.464 7 C HA 0.051 4.512 4.460 0.001 0.000 0.348 7 C C 2.704 177.698 174.990 0.006 0.000 1.367 7 C CA 1.339 60.358 59.018 0.001 0.000 2.012 7 C CB -0.973 26.762 27.740 -0.009 0.000 2.434 7 C HN 0.704 nan 8.230 nan 0.000 0.536 8 T N -2.770 111.789 114.554 0.008 0.000 3.086 8 T HA 0.209 4.560 4.350 0.001 0.000 0.250 8 T C 0.372 175.081 174.700 0.015 0.000 1.074 8 T CA 0.301 62.407 62.100 0.010 0.000 0.988 8 T CB 0.115 68.988 68.868 0.009 0.000 0.988 8 T HN 0.220 nan 8.240 nan 0.000 0.530 9 S N 0.428 116.140 115.700 0.020 0.000 2.547 9 S HA 0.590 5.061 4.470 0.001 0.000 0.270 9 S C -0.554 174.063 174.600 0.029 0.000 1.150 9 S CA -1.196 57.018 58.200 0.023 0.000 0.850 9 S CB 1.156 64.371 63.200 0.025 0.000 1.118 9 S HN 0.556 nan 8.310 nan 0.000 0.461 10 I N 0.158 120.745 120.570 0.028 0.000 2.882 10 I HA 0.589 4.760 4.170 0.001 0.000 0.286 10 I C -0.355 175.788 176.117 0.044 0.000 1.139 10 I CA -0.350 60.969 61.300 0.032 0.000 1.379 10 I CB 0.431 38.447 38.000 0.027 0.000 1.410 10 I HN 0.418 nan 8.210 nan 0.000 0.594 11 c N 3.843 122.472 118.600 0.049 0.000 2.455 11 c HA 0.598 5.168 4.570 0.001 0.000 0.320 11 c C 0.690 174.819 174.090 0.065 0.000 1.226 11 c CA -0.309 56.060 56.329 0.066 0.000 1.569 11 c CB 1.326 43.884 42.510 0.081 0.000 2.200 11 c HN 1.009 nan 8.230 nan 0.000 0.491 12 S N 2.402 118.156 115.700 0.089 0.000 2.686 12 S HA 0.496 4.966 4.470 0.001 0.000 0.270 12 S C 0.535 175.163 174.600 0.047 0.000 1.194 12 S CA -0.583 57.682 58.200 0.108 0.000 0.990 12 S CB 0.363 63.701 63.200 0.230 0.000 1.029 12 S HN 0.477 nan 8.310 nan 0.000 0.560 13 L N -0.379 120.795 121.223 -0.082 0.000 2.552 13 L HA 0.160 4.501 4.340 0.001 0.000 0.227 13 L C 1.449 178.111 176.870 -0.347 0.000 1.146 13 L CA 1.174 55.860 54.840 -0.257 0.000 0.858 13 L CB -1.078 40.740 42.059 -0.401 0.000 0.969 13 L HN 0.706 nan 8.230 nan 0.000 0.451 14 Y N -0.835 119.463 120.300 -0.004 0.000 2.503 14 Y HA -0.024 4.526 4.550 -0.000 0.000 0.278 14 Y C 2.131 178.007 175.900 -0.039 0.000 1.111 14 Y CA 0.157 58.245 58.100 -0.020 0.000 1.270 14 Y CB -0.280 38.168 38.460 -0.020 0.000 1.063 14 Y HN 0.287 nan 8.280 nan 0.000 0.548 15 Q N -0.349 119.512 119.800 0.101 0.000 2.392 15 Q HA 0.124 4.465 4.340 0.001 0.000 0.203 15 Q C 1.551 177.549 176.000 -0.002 0.000 0.917 15 Q CA 0.428 56.235 55.803 0.007 0.000 0.939 15 Q CB 0.017 28.777 28.738 0.035 0.000 1.063 15 Q HN 0.460 nan 8.270 nan 0.000 0.516 16 L N 0.776 122.028 121.223 0.049 0.000 2.240 16 L HA -0.047 4.293 4.340 0.001 0.000 0.211 16 L C 2.191 179.087 176.870 0.043 0.000 1.106 16 L CA 0.917 55.817 54.840 0.100 0.000 0.793 16 L CB 0.088 42.182 42.059 0.058 0.000 0.927 16 L HN 0.258 nan 8.230 nan 0.000 0.446 17 E N -0.121 120.069 120.200 -0.017 0.000 2.418 17 E HA -0.162 4.188 4.350 0.001 0.000 0.197 17 E C 1.350 177.915 176.600 -0.059 0.000 1.026 17 E CA 0.268 56.652 56.400 -0.026 0.000 0.862 17 E CB 0.219 29.905 29.700 -0.025 0.000 0.799 17 E HN 0.401 nan 8.360 nan 0.000 0.518 18 N N -0.601 118.004 118.700 -0.159 0.000 2.457 18 N HA -0.089 4.651 4.740 0.001 0.000 0.180 18 N C -0.045 175.288 175.510 -0.295 0.000 1.050 18 N CA 0.798 53.666 53.050 -0.303 0.000 0.906 18 N CB 0.218 38.384 38.487 -0.534 0.000 0.968 18 N HN 0.223 nan 8.380 nan 0.000 0.445 19 Y N -1.144 119.161 120.300 0.008 0.000 2.696 19 Y HA 0.358 4.909 4.550 0.001 0.000 0.260 19 Y C 0.697 176.597 175.900 0.001 0.000 1.165 19 Y CA -1.047 57.056 58.100 0.005 0.000 1.189 19 Y CB -0.285 38.178 38.460 0.004 0.000 1.180 19 Y HN -0.066 nan 8.280 nan 0.000 0.538 20 C N -0.101 119.262 119.300 0.105 0.000 2.108 20 C HA 0.471 4.931 4.460 0.001 0.000 0.348 20 C C 0.550 175.568 174.990 0.047 0.000 2.883 20 C CA -0.326 58.731 59.018 0.065 0.000 1.843 20 C CB 0.809 28.571 27.740 0.037 0.000 2.291 20 C HN 0.525 nan 8.230 nan 0.000 0.353 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667