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 2ws7_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVEQcCTSIc SLYQLENYCN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.971 176.117 -0.244 0.000 1.063 2 I CA 0.000 61.069 61.300 -0.385 0.000 1.566 2 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 3 V N 3.589 123.404 119.914 -0.164 0.000 2.295 3 V HA -0.209 3.911 4.120 0.001 0.000 0.246 3 V C 2.125 178.186 176.094 -0.056 0.000 1.049 3 V CA 2.391 64.633 62.300 -0.097 0.000 1.024 3 V CB -0.583 31.196 31.823 -0.074 0.000 0.648 3 V HN 0.835 nan 8.190 nan 0.000 0.447 4 E N 0.404 120.577 120.200 -0.045 0.000 2.147 4 E HA -0.348 4.003 4.350 0.001 0.000 0.199 4 E C 2.186 178.785 176.600 -0.002 0.000 1.005 4 E CA 1.905 58.295 56.400 -0.017 0.000 0.810 4 E CB -0.152 29.542 29.700 -0.010 0.000 0.736 4 E HN 0.874 nan 8.360 nan 0.000 0.460 5 Q N -0.757 119.046 119.800 0.005 0.000 2.392 5 Q HA 0.075 4.415 4.340 0.001 0.000 0.219 5 Q C 1.627 177.647 176.000 0.034 0.000 0.895 5 Q CA 0.697 56.521 55.803 0.034 0.000 0.929 5 Q CB 0.272 29.054 28.738 0.074 0.000 1.077 5 Q HN 0.139 nan 8.270 nan 0.000 0.532 6 c N -0.211 118.397 118.600 0.013 0.000 2.791 6 c HA 0.326 4.896 4.570 0.001 0.000 0.270 6 c C 1.612 175.703 174.090 0.003 0.000 1.257 6 c CA -0.450 55.889 56.329 0.016 0.000 1.699 6 c CB -0.641 41.874 42.510 0.009 0.000 1.904 6 c HN 0.705 nan 8.230 nan 0.000 0.603 7 C N 0.405 119.702 119.300 -0.005 0.000 3.065 7 C HA 0.061 4.521 4.460 0.001 0.000 0.285 7 C C 2.645 177.636 174.990 0.001 0.000 1.257 7 C CA 0.922 59.937 59.018 -0.005 0.000 1.691 7 C CB -1.407 26.325 27.740 -0.014 0.000 2.089 7 C HN 0.767 nan 8.230 nan 0.000 0.630 8 T N -1.416 113.142 114.554 0.005 0.000 3.051 8 T HA 0.141 4.492 4.350 0.001 0.000 0.255 8 T C 0.554 175.262 174.700 0.013 0.000 1.085 8 T CA 0.944 63.049 62.100 0.009 0.000 1.109 8 T CB -0.015 68.859 68.868 0.009 0.000 0.921 8 T HN 0.528 nan 8.240 nan 0.000 0.488 9 S N 0.296 116.007 115.700 0.018 0.000 2.565 9 S HA 0.592 5.062 4.470 0.001 0.000 0.269 9 S C -1.182 173.434 174.600 0.027 0.000 1.153 9 S CA -1.237 56.976 58.200 0.022 0.000 0.835 9 S CB 0.576 63.790 63.200 0.023 0.000 1.122 9 S HN 0.158 nan 8.310 nan 0.000 0.462 10 I N 1.577 122.162 120.570 0.027 0.000 2.671 10 I HA 0.172 4.342 4.170 0.001 0.000 0.285 10 I C 0.523 176.666 176.117 0.043 0.000 1.148 10 I CA -0.028 61.290 61.300 0.030 0.000 1.386 10 I CB -1.135 36.880 38.000 0.025 0.000 1.406 10 I HN 0.599 nan 8.210 nan 0.000 0.540 11 c N 5.664 124.293 118.600 0.049 0.000 2.463 11 c HA 0.520 5.090 4.570 0.001 0.000 0.380 11 c C 1.069 175.199 174.090 0.068 0.000 1.264 11 c CA -0.485 55.885 56.329 0.069 0.000 2.161 11 c CB 0.255 42.815 42.510 0.084 0.000 2.515 11 c HN 0.943 nan 8.230 nan 0.000 0.565 12 S N 3.136 118.888 115.700 0.086 0.000 2.652 12 S HA 0.412 4.882 4.470 0.001 0.000 0.270 12 S C 1.012 175.669 174.600 0.094 0.000 1.243 12 S CA -0.725 57.530 58.200 0.091 0.000 0.999 12 S CB 0.401 63.670 63.200 0.115 0.000 0.973 12 S HN 0.620 nan 8.310 nan 0.000 0.544 13 L N -0.099 121.177 121.223 0.088 0.000 2.043 13 L HA -0.161 4.180 4.340 0.001 0.000 0.212 13 L C 2.465 179.388 176.870 0.087 0.000 1.075 13 L CA 2.120 57.006 54.840 0.077 0.000 0.752 13 L CB -0.851 41.250 42.059 0.071 0.000 0.891 13 L HN 0.874 nan 8.230 nan 0.000 0.432 14 Y N 0.817 121.121 120.300 0.008 0.000 2.145 14 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 14 Y C 2.726 178.618 175.900 -0.013 0.000 1.145 14 Y CA 1.675 59.772 58.100 -0.005 0.000 1.148 14 Y CB -0.282 38.172 38.460 -0.010 0.000 0.981 14 Y HN 0.153 nan 8.280 nan 0.000 0.507 15 Q N 0.046 119.824 119.800 -0.037 0.000 2.135 15 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 15 Q C 2.244 178.171 176.000 -0.122 0.000 0.981 15 Q CA 2.003 57.725 55.803 -0.136 0.000 0.856 15 Q CB -0.216 28.557 28.738 0.058 0.000 0.902 15 Q HN 0.550 nan 8.270 nan 0.000 0.425 16 L N 0.335 121.552 121.223 -0.011 0.000 2.027 16 L HA -0.158 4.182 4.340 0.001 0.000 0.206 16 L C 2.353 179.214 176.870 -0.015 0.000 1.074 16 L CA 0.930 55.803 54.840 0.056 0.000 0.745 16 L CB -0.463 41.630 42.059 0.057 0.000 0.898 16 L HN 0.165 nan 8.230 nan 0.000 0.433 17 E N 0.405 120.550 120.200 -0.092 0.000 2.147 17 E HA -0.276 4.075 4.350 0.001 0.000 0.199 17 E C 1.801 178.286 176.600 -0.192 0.000 1.005 17 E CA 1.470 57.798 56.400 -0.119 0.000 0.810 17 E CB -0.210 29.419 29.700 -0.119 0.000 0.736 17 E HN 0.406 nan 8.360 nan 0.000 0.460 18 N N -0.470 118.017 118.700 -0.356 0.000 2.309 18 N HA -0.131 4.609 4.740 0.001 0.000 0.182 18 N C 0.691 175.973 175.510 -0.381 0.000 1.018 18 N CA 0.603 53.400 53.050 -0.422 0.000 0.876 18 N CB -0.087 38.030 38.487 -0.618 0.000 0.972 18 N HN 0.121 nan 8.380 nan 0.000 0.434 19 Y N -0.507 119.725 120.300 -0.112 0.000 2.471 19 Y HA 0.247 4.797 4.550 0.000 0.000 0.321 19 Y C -0.006 175.861 175.900 -0.056 0.000 1.195 19 Y CA -0.692 57.366 58.100 -0.071 0.000 1.272 19 Y CB -0.433 37.993 38.460 -0.058 0.000 1.097 19 Y HN -0.010 nan 8.280 nan 0.000 0.507 20 C N -0.079 119.245 119.300 0.040 0.000 2.563 20 C HA 0.650 5.110 4.460 0.001 0.000 0.314 20 C C -0.089 174.898 174.990 -0.006 0.000 1.199 20 C CA -1.096 57.936 59.018 0.023 0.000 1.564 20 C CB 0.992 28.737 27.740 0.008 0.000 2.173 20 C HN 0.556 nan 8.230 nan 0.000 0.485 21 N N 0.000 118.702 118.700 0.003 0.000 0.000 21 N HA 0.000 4.740 4.740 0.001 0.000 0.000 21 N CA 0.000 53.047 53.050 -0.004 0.000 0.000 21 N CB 0.000 38.481 38.487 -0.011 0.000 0.000 21 N HN 0.000 nan 8.380 nan 0.000 0.000