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 1w8p_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.834 174.900 -0.109 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 I N 0.678 121.146 120.570 -0.170 0.000 4.308 2 I HA -0.229 3.941 4.170 -0.000 0.000 0.262 2 I C 1.556 177.558 176.117 -0.191 0.000 0.461 2 I CA 0.889 61.952 61.300 -0.395 0.000 1.343 2 I CB -1.004 36.514 38.000 -0.803 0.000 3.650 2 I HN 0.418 nan 8.210 nan 0.000 1.094 3 V N 1.864 121.702 119.914 -0.128 0.000 2.379 3 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 3 V C 2.067 178.134 176.094 -0.045 0.000 1.044 3 V CA 2.618 64.871 62.300 -0.077 0.000 1.036 3 V CB -0.611 31.176 31.823 -0.060 0.000 0.664 3 V HN 0.459 nan 8.190 nan 0.000 0.453 4 E N 0.331 120.512 120.200 -0.031 0.000 2.058 4 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 4 E C 2.180 178.779 176.600 -0.002 0.000 0.997 4 E CA 1.688 58.082 56.400 -0.010 0.000 0.801 4 E CB -0.340 29.361 29.700 0.002 0.000 0.746 4 E HN 0.655 nan 8.360 nan 0.000 0.450 5 Q N -0.390 119.412 119.800 0.003 0.000 1.994 5 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 5 Q C 1.540 177.548 176.000 0.013 0.000 0.976 5 Q CA 1.699 57.519 55.803 0.027 0.000 0.828 5 Q CB -0.047 28.739 28.738 0.080 0.000 0.894 5 Q HN 0.382 nan 8.270 nan 0.000 0.432 6 c N -0.608 117.984 118.600 -0.013 0.000 2.696 6 c HA 0.188 4.758 4.570 -0.000 0.000 0.264 6 c C 2.149 176.225 174.090 -0.023 0.000 1.288 6 c CA -0.536 55.783 56.329 -0.016 0.000 1.717 6 c CB -0.631 41.858 42.510 -0.034 0.000 1.893 6 c HN 0.629 nan 8.230 nan 0.000 0.577 7 C N 0.903 120.187 119.300 -0.026 0.000 2.780 7 C HA 0.042 4.502 4.460 -0.000 0.000 0.267 7 C C 2.599 177.581 174.990 -0.013 0.000 1.266 7 C CA 1.045 60.050 59.018 -0.022 0.000 1.709 7 C CB -1.392 26.331 27.740 -0.027 0.000 1.975 7 C HN 0.789 nan 8.230 nan 0.000 0.582 8 T N -1.329 113.219 114.554 -0.008 0.000 3.037 8 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 8 T C 0.567 175.266 174.700 -0.001 0.000 1.073 8 T CA 0.621 62.718 62.100 -0.004 0.000 1.091 8 T CB -0.052 68.815 68.868 -0.001 0.000 0.935 8 T HN 0.492 nan 8.240 nan 0.000 0.488 9 S N 0.402 116.103 115.700 0.001 0.000 2.564 9 S HA 0.659 5.129 4.470 -0.000 0.000 0.274 9 S C -0.676 173.925 174.600 0.002 0.000 1.124 9 S CA -1.211 56.990 58.200 0.002 0.000 0.869 9 S CB 1.054 64.258 63.200 0.007 0.000 1.105 9 S HN 0.300 nan 8.310 nan 0.000 0.472 10 I N 1.459 122.028 120.570 -0.001 0.000 2.662 10 I HA 0.069 4.238 4.170 -0.000 0.000 0.285 10 I C 0.027 176.145 176.117 0.001 0.000 1.161 10 I CA -0.163 61.135 61.300 -0.005 0.000 1.415 10 I CB -0.330 37.664 38.000 -0.010 0.000 1.385 10 I HN 0.573 nan 8.210 nan 0.000 0.552 11 c N 5.813 124.416 118.600 0.005 0.000 2.388 11 c HA 0.322 4.892 4.570 -0.000 0.000 0.362 11 c C 1.058 175.144 174.090 -0.007 0.000 1.266 11 c CA -0.672 55.668 56.329 0.019 0.000 2.028 11 c CB 0.397 42.935 42.510 0.048 0.000 2.440 11 c HN 0.903 nan 8.230 nan 0.000 0.547 12 S N 3.186 118.877 115.700 -0.015 0.000 2.608 12 S HA 0.249 4.718 4.470 -0.000 0.000 0.261 12 S C 0.977 175.521 174.600 -0.093 0.000 1.314 12 S CA -0.527 57.624 58.200 -0.083 0.000 0.992 12 S CB 0.304 63.450 63.200 -0.089 0.000 0.935 12 S HN 0.641 nan 8.310 nan 0.000 0.564 13 L N -0.266 120.812 121.223 -0.241 0.000 2.191 13 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 13 L C 1.876 178.757 176.870 0.017 0.000 1.103 13 L CA 1.247 55.974 54.840 -0.189 0.000 0.769 13 L CB -0.580 41.245 42.059 -0.390 0.000 0.908 13 L HN 0.702 nan 8.230 nan 0.000 0.438 14 Y N -0.532 119.782 120.300 0.023 0.000 2.448 14 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 14 Y C 2.596 178.504 175.900 0.013 0.000 1.114 14 Y CA -0.001 58.107 58.100 0.013 0.000 1.235 14 Y CB -0.658 37.806 38.460 0.006 0.000 1.045 14 Y HN 0.194 nan 8.280 nan 0.000 0.554 15 Q N -0.115 119.774 119.800 0.148 0.000 2.170 15 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 15 Q C 1.986 178.080 176.000 0.155 0.000 0.976 15 Q CA 1.155 57.025 55.803 0.112 0.000 0.858 15 Q CB -0.156 28.640 28.738 0.096 0.000 0.907 15 Q HN 0.467 nan 8.270 nan 0.000 0.433 16 L N 0.160 121.481 121.223 0.163 0.000 2.209 16 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 16 L C 2.240 179.232 176.870 0.204 0.000 1.094 16 L CA 0.410 55.387 54.840 0.229 0.000 0.790 16 L CB -0.223 41.916 42.059 0.133 0.000 0.932 16 L HN 0.145 nan 8.230 nan 0.000 0.447 17 E N 0.705 120.994 120.200 0.149 0.000 2.169 17 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 17 E C 1.784 178.399 176.600 0.025 0.000 1.016 17 E CA 1.180 57.643 56.400 0.105 0.000 0.817 17 E CB -0.253 29.522 29.700 0.126 0.000 0.736 17 E HN 0.487 nan 8.360 nan 0.000 0.462 18 N N -0.069 118.592 118.700 -0.064 0.000 2.137 18 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 18 N C 1.449 176.798 175.510 -0.269 0.000 1.017 18 N CA 1.126 54.026 53.050 -0.249 0.000 0.859 18 N CB -0.492 37.680 38.487 -0.526 0.000 1.002 18 N HN 0.387 nan 8.380 nan 0.000 0.428 19 Y N -0.076 120.237 120.300 0.023 0.000 2.466 19 Y HA 0.199 4.749 4.550 -0.001 0.000 0.272 19 Y C 0.819 176.728 175.900 0.015 0.000 1.169 19 Y CA -0.681 57.429 58.100 0.017 0.000 1.285 19 Y CB 0.142 38.611 38.460 0.015 0.000 1.078 19 Y HN -0.085 nan 8.280 nan 0.000 0.523 20 C N 3.230 122.602 119.300 0.120 0.000 2.601 20 C HA 0.292 4.752 4.460 -0.000 0.000 0.409 20 C C 0.419 175.438 174.990 0.047 0.000 1.293 20 C CA -0.667 58.396 59.018 0.076 0.000 2.101 20 C CB -0.828 26.944 27.740 0.054 0.000 2.639 20 C HN 0.575 nan 8.230 nan 0.000 0.592 21 N N 0.000 118.724 118.700 0.041 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.073 53.050 0.039 0.000 0.885 21 N CB 0.000 38.504 38.487 0.028 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667