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 1mso_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.528 4.527 0.001 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.001 0.000 1.145 2 V N 0.170 120.215 119.914 0.220 0.000 2.994 2 V HA 0.386 4.562 4.120 0.093 0.000 0.318 2 V C -1.802 174.344 176.094 0.087 0.000 1.085 2 V CA -1.090 61.278 62.300 0.114 0.000 0.998 2 V CB 1.853 33.724 31.823 0.080 0.000 1.063 2 V HN 0.009 8.352 8.190 0.254 0.000 0.447 3 N N 0.814 119.549 118.700 0.059 0.000 2.399 3 N HA 0.046 4.812 4.740 0.042 0.000 0.250 3 N C -0.597 174.938 175.510 0.042 0.000 1.272 3 N CA 0.110 53.186 53.050 0.043 0.000 0.928 3 N CB 0.351 38.857 38.487 0.031 0.000 1.158 3 N HN -0.013 8.398 8.380 0.052 0.000 0.463 4 Q N -1.142 118.684 119.800 0.043 0.000 2.394 4 Q HA 0.178 4.552 4.340 0.056 0.000 0.273 4 Q C -1.089 174.981 176.000 0.116 0.000 1.089 4 Q CA -0.854 54.984 55.803 0.059 0.000 0.812 4 Q CB 2.068 30.826 28.738 0.035 0.000 1.353 4 Q HN 0.107 8.399 8.270 0.037 0.000 0.438 5 H N 2.793 121.857 119.070 -0.011 0.000 2.685 5 H HA 0.251 4.808 4.556 0.002 0.000 0.307 5 H C -1.631 173.691 175.328 -0.010 0.000 1.017 5 H CA -0.581 55.463 56.048 -0.008 0.000 1.237 5 H CB 0.629 30.382 29.762 -0.014 0.000 1.409 5 H HN 0.120 8.488 8.280 0.146 0.000 0.488 6 L N 4.488 125.753 121.223 0.070 0.000 2.404 6 L HA 0.277 4.584 4.340 -0.056 0.000 0.272 6 L C -1.160 175.730 176.870 0.032 0.000 0.980 6 L CA -0.717 54.128 54.840 0.007 0.000 0.836 6 L CB 1.279 43.369 42.059 0.052 0.000 1.238 6 L HN 0.104 8.449 8.230 0.190 0.000 0.408 7 C N 2.550 121.858 119.300 0.013 0.000 2.614 7 C HA 0.450 4.955 4.460 0.074 0.000 0.320 7 C C 0.110 175.162 174.990 0.104 0.000 1.200 7 C CA -1.380 57.672 59.018 0.056 0.000 1.700 7 C CB 2.653 30.395 27.740 0.003 0.000 2.275 7 C HN 0.576 8.796 8.230 -0.017 0.000 0.492 8 G N 2.854 111.702 108.800 0.080 0.000 2.596 8 G HA2 -0.404 3.591 3.960 0.058 0.000 0.295 8 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.295 8 G C 0.767 175.631 174.900 -0.060 0.000 1.240 8 G CA 1.405 46.520 45.100 0.025 0.000 0.985 8 G HN 0.293 8.642 8.290 0.098 0.000 0.555 9 S N 3.542 119.125 115.700 -0.194 0.000 2.474 9 S HA -0.216 4.103 4.470 -0.251 0.000 0.235 9 S C 1.851 176.288 174.600 -0.272 0.000 0.997 9 S CA 3.102 61.139 58.200 -0.271 0.000 0.949 9 S CB -0.445 62.571 63.200 -0.307 0.000 0.766 9 S HN 0.182 8.359 8.310 -0.221 0.000 0.517 10 H N 2.503 121.533 119.070 -0.067 0.000 2.423 10 H HA -0.140 4.379 4.556 -0.062 0.000 0.297 10 H C 2.175 177.466 175.328 -0.061 0.000 1.075 10 H CA 3.079 59.090 56.048 -0.062 0.000 1.342 10 H CB -0.349 29.376 29.762 -0.062 0.000 1.395 10 H HN -0.392 7.669 8.280 -0.289 0.046 0.530 11 L N -0.432 120.821 121.223 0.050 0.000 2.056 11 L HA -0.184 4.175 4.340 0.031 0.000 0.207 11 L C 1.349 178.178 176.870 -0.070 0.000 1.078 11 L CA 2.923 57.779 54.840 0.027 0.000 0.749 11 L CB -0.460 41.666 42.059 0.112 0.000 0.901 11 L HN -0.519 7.734 8.230 0.057 0.011 0.433 12 V N -3.264 116.559 119.914 -0.151 0.000 2.515 12 V HA -0.372 3.571 4.120 -0.295 0.000 0.250 12 V C 1.750 177.764 176.094 -0.133 0.000 1.058 12 V CA 3.607 65.782 62.300 -0.208 0.000 1.064 12 V CB -0.906 30.777 31.823 -0.233 0.000 0.675 12 V HN -0.776 7.315 8.190 -0.164 0.000 0.461 13 E N 0.417 120.570 120.200 -0.079 0.000 2.077 13 E HA -0.426 3.936 4.350 0.019 0.000 0.193 13 E C 2.117 178.719 176.600 0.003 0.000 0.989 13 E CA 3.348 59.743 56.400 -0.009 0.000 0.800 13 E CB -0.754 28.947 29.700 0.002 0.000 0.746 13 E HN -0.174 8.128 8.360 -0.096 0.000 0.452 14 A N -0.310 122.480 122.820 -0.050 0.000 1.898 14 A HA -0.216 4.071 4.320 -0.054 0.000 0.216 14 A C 2.315 179.795 177.584 -0.174 0.000 1.181 14 A CA 3.036 55.025 52.037 -0.081 0.000 0.620 14 A CB -0.716 18.244 19.000 -0.067 0.000 0.819 14 A HN -0.373 7.665 8.150 -0.046 0.085 0.442 15 L N -1.835 119.195 121.223 -0.320 0.000 2.042 15 L HA -0.421 3.677 4.340 -0.404 0.000 0.210 15 L C 2.105 178.637 176.870 -0.564 0.000 1.076 15 L CA 3.220 57.694 54.840 -0.610 0.000 0.749 15 L CB -0.393 40.928 42.059 -1.230 0.000 0.893 15 L HN 0.055 8.114 8.230 -0.285 0.000 0.432 16 Y N -0.123 119.896 120.300 -0.469 0.000 2.128 16 Y HA -0.451 4.237 4.550 0.229 0.000 0.284 16 Y C 1.743 177.631 175.900 -0.021 0.000 1.154 16 Y CA 3.624 61.705 58.100 -0.032 0.000 1.149 16 Y CB -0.036 38.469 38.460 0.075 0.000 0.976 16 Y HN -0.120 7.998 8.280 -0.259 0.007 0.505 17 L N -1.930 119.237 121.223 -0.093 0.000 2.056 17 L HA -0.283 3.939 4.340 -0.196 0.000 0.207 17 L C 1.588 178.351 176.870 -0.178 0.000 1.078 17 L CA 2.847 57.605 54.840 -0.137 0.000 0.749 17 L CB -0.131 41.904 42.059 -0.039 0.000 0.901 17 L HN -0.541 7.706 8.230 0.029 0.000 0.433 18 V N -2.363 117.445 119.914 -0.177 0.000 2.358 18 V HA -0.407 3.602 4.120 -0.186 0.000 0.246 18 V C 2.103 178.122 176.094 -0.125 0.000 1.047 18 V CA 3.988 66.187 62.300 -0.169 0.000 1.035 18 V CB -0.136 31.584 31.823 -0.172 0.000 0.658 18 V HN -0.156 7.928 8.190 -0.177 0.000 0.452 19 C N -3.380 115.854 119.300 -0.110 0.000 2.512 19 C HA -0.077 4.375 4.460 -0.013 0.000 0.276 19 C C 0.777 175.732 174.990 -0.059 0.000 1.368 19 C CA 1.546 60.547 59.018 -0.028 0.000 1.755 19 C CB -1.104 26.699 27.740 0.105 0.000 2.008 19 C HN -0.106 7.982 8.230 -0.151 0.051 0.511 20 G N 0.379 109.072 108.800 -0.178 0.000 2.614 20 G HA2 -0.456 3.267 3.960 -0.395 0.000 0.303 20 G HA3 -0.456 3.415 3.960 -0.147 0.000 0.303 20 G C -0.831 173.997 174.900 -0.120 0.000 1.270 20 G CA 1.504 46.476 45.100 -0.214 0.000 0.988 20 G HN -0.291 7.845 8.290 -0.256 0.000 0.551 21 E N 2.518 122.679 120.200 -0.065 0.000 2.401 21 E HA -0.281 4.058 4.350 -0.018 0.000 0.199 21 E C 1.477 178.080 176.600 0.005 0.000 1.023 21 E CA 1.732 58.120 56.400 -0.021 0.000 0.859 21 E CB -0.598 29.096 29.700 -0.010 0.000 0.780 21 E HN 0.385 8.707 8.360 -0.063 0.000 0.523 22 R N -0.995 119.514 120.500 0.015 0.000 2.148 22 R HA -0.205 4.157 4.340 0.037 0.000 0.227 22 R C 0.901 177.243 176.300 0.070 0.000 1.103 22 R CA 0.751 56.878 56.100 0.044 0.000 0.983 22 R CB 0.375 30.706 30.300 0.053 0.000 0.874 22 R HN -0.465 7.753 8.270 -0.000 0.051 0.451 23 G N -0.680 108.172 108.800 0.087 0.000 2.782 23 G HA2 -0.280 3.744 3.960 0.107 0.000 0.228 23 G HA3 -0.280 3.683 3.960 0.005 0.000 0.228 23 G C -2.297 172.751 174.900 0.247 0.000 1.372 23 G CA -0.232 44.921 45.100 0.089 0.000 0.862 23 G HN -0.276 7.918 8.290 0.067 0.137 0.547 24 F N -5.173 114.831 119.950 0.090 0.000 2.817 24 F HA 0.280 4.937 4.527 0.217 0.000 0.317 24 F C -2.121 173.794 175.800 0.191 0.000 1.168 24 F CA -1.015 57.086 58.000 0.169 0.000 0.911 24 F CB 0.782 39.858 39.000 0.127 0.000 1.337 24 F HN -0.455 7.611 8.300 -0.390 0.000 0.464 25 F N 0.786 120.919 119.950 0.305 0.000 2.495 25 F HA 0.304 4.890 4.527 0.097 0.000 0.327 25 F C -1.100 174.949 175.800 0.416 0.000 1.103 25 F CA -0.996 57.133 58.000 0.216 0.000 0.949 25 F CB 2.090 41.158 39.000 0.113 0.000 1.142 25 F HN 0.015 8.740 8.300 0.707 0.000 0.457 26 Y N 4.898 125.401 120.300 0.339 0.000 2.369 26 Y HA 0.154 4.878 4.550 0.291 0.000 0.337 26 Y C -1.018 174.997 175.900 0.191 0.000 0.961 26 Y CA -0.454 57.815 58.100 0.281 0.000 1.186 26 Y CB 0.531 39.153 38.460 0.270 0.000 1.139 26 Y HN 0.265 8.757 8.280 0.352 0.000 0.494 27 T N 9.543 123.944 114.554 -0.255 0.000 3.133 27 T HA 0.270 4.511 4.350 -0.182 0.000 0.368 27 T C -2.395 172.118 174.700 -0.311 0.000 1.190 27 T CA -2.224 59.750 62.100 -0.211 0.000 1.282 27 T CB 0.150 69.018 68.868 -0.001 0.000 1.042 27 T HN 0.011 8.117 8.240 -0.223 0.000 0.536 28 P HA 0.138 4.397 4.420 -0.269 0.000 0.274 28 P C -0.872 176.353 177.300 -0.125 0.000 1.246 28 P CA -0.621 62.311 63.100 -0.280 0.000 0.795 28 P CB 0.767 32.322 31.700 -0.240 0.000 1.006 29 K N 1.527 121.882 120.400 -0.074 0.000 2.295 29 K HA 0.015 4.312 4.320 -0.039 0.000 0.270 29 K C 0.036 176.621 176.600 -0.026 0.000 1.011 29 K CA 0.485 56.749 56.287 -0.038 0.000 0.953 29 K CB 0.321 32.808 32.500 -0.022 0.000 0.956 29 K HN 0.092 8.299 8.250 -0.072 0.000 0.477 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 30 T HN 0.000 8.231 8.240 -0.015 0.000 0.658