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 2ins_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPKA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.098 176.094 0.006 0.000 1.182 2 V CA 0.000 62.302 62.300 0.004 0.000 1.235 2 V CB 0.000 31.825 31.823 0.004 0.000 1.184 3 N N 0.931 119.637 118.700 0.011 0.000 2.370 3 N HA 0.664 5.381 4.740 -0.037 0.000 0.303 3 N C -1.323 174.203 175.510 0.026 0.000 1.103 3 N CA -0.481 52.580 53.050 0.018 0.000 0.848 3 N CB 1.947 40.446 38.487 0.020 0.000 1.235 3 N HN 0.700 nan 8.380 nan 0.000 0.496 4 Q N 0.532 120.352 119.800 0.034 0.000 2.347 4 Q HA 0.175 4.493 4.340 -0.037 0.000 0.271 4 Q C -1.065 174.981 176.000 0.077 0.000 1.064 4 Q CA -0.447 55.380 55.803 0.040 0.000 0.800 4 Q CB 2.594 31.338 28.738 0.010 0.000 1.304 4 Q HN 0.577 nan 8.270 nan 0.000 0.438 5 H N 4.441 123.501 119.070 -0.016 0.000 2.741 5 H HA 0.387 4.924 4.556 -0.032 0.000 0.282 5 H C -1.223 174.096 175.328 -0.015 0.000 1.122 5 H CA -0.250 55.791 56.048 -0.012 0.000 1.293 5 H CB 0.191 29.942 29.762 -0.018 0.000 1.415 5 H HN 0.434 nan 8.280 nan 0.000 0.472 6 L N 6.381 127.387 121.223 -0.362 0.000 2.343 6 L HA 0.330 4.648 4.340 -0.037 0.000 0.278 6 L C -0.677 176.064 176.870 -0.215 0.000 0.996 6 L CA -0.653 54.042 54.840 -0.242 0.000 0.831 6 L CB 1.447 43.455 42.059 -0.085 0.000 1.232 6 L HN 0.621 nan 8.230 nan 0.000 0.413 7 C N 1.614 120.818 119.300 -0.159 0.000 2.667 7 C HA 0.883 5.321 4.460 -0.037 0.000 0.323 7 C C 1.258 176.286 174.990 0.063 0.000 1.214 7 C CA -0.040 58.953 59.018 -0.042 0.000 1.721 7 C CB 1.027 28.735 27.740 -0.054 0.000 2.275 7 C HN 1.085 nan 8.230 nan 0.000 0.491 8 G N 2.228 111.061 108.800 0.056 0.000 2.634 8 G HA2 -0.360 3.578 3.960 -0.037 0.000 0.309 8 G HA3 -0.360 3.578 3.960 -0.037 0.000 0.309 8 G C 1.343 176.208 174.900 -0.059 0.000 1.265 8 G CA 1.494 46.614 45.100 0.034 0.000 0.998 8 G HN 1.752 nan 8.290 nan 0.000 0.551 9 S N -0.356 115.260 115.700 -0.140 0.000 2.440 9 S HA -0.155 4.293 4.470 -0.037 0.000 0.238 9 S C 1.808 176.247 174.600 -0.268 0.000 1.010 9 S CA 2.034 60.088 58.200 -0.244 0.000 0.972 9 S CB -0.590 62.443 63.200 -0.279 0.000 0.774 9 S HN 0.747 nan 8.310 nan 0.000 0.501 10 H N 0.401 119.423 119.070 -0.080 0.000 2.428 10 H HA 0.079 4.617 4.556 -0.029 0.000 0.296 10 H C 2.149 177.422 175.328 -0.093 0.000 1.062 10 H CA 1.215 57.217 56.048 -0.077 0.000 1.350 10 H CB -0.377 29.345 29.762 -0.067 0.000 1.403 10 H HN 0.368 nan 8.280 nan 0.000 0.533 11 L N 1.179 122.402 121.223 0.000 0.000 2.012 11 L HA -0.133 4.185 4.340 -0.037 0.000 0.210 11 L C 2.266 179.057 176.870 -0.132 0.000 1.073 11 L CA 1.303 56.119 54.840 -0.040 0.000 0.748 11 L CB -0.915 41.151 42.059 0.012 0.000 0.891 11 L HN -0.032 nan 8.230 nan 0.000 0.431 12 V N 0.002 119.777 119.914 -0.232 0.000 2.913 12 V HA -0.161 3.937 4.120 -0.037 0.000 0.260 12 V C 2.485 178.502 176.094 -0.128 0.000 1.098 12 V CA 1.282 63.422 62.300 -0.267 0.000 1.121 12 V CB -0.717 30.907 31.823 -0.332 0.000 0.714 12 V HN 0.475 nan 8.190 nan 0.000 0.487 13 E N 0.460 120.613 120.200 -0.078 0.000 2.122 13 E HA -0.026 4.302 4.350 -0.037 0.000 0.190 13 E C 2.425 179.034 176.600 0.015 0.000 0.977 13 E CA 1.184 57.590 56.400 0.010 0.000 0.820 13 E CB -0.211 29.499 29.700 0.017 0.000 0.770 13 E HN 0.561 nan 8.360 nan 0.000 0.462 14 A N 1.610 124.405 122.820 -0.041 0.000 1.883 14 A HA -0.158 4.139 4.320 -0.037 0.000 0.217 14 A C 2.340 179.837 177.584 -0.146 0.000 1.186 14 A CA 1.170 53.171 52.037 -0.060 0.000 0.624 14 A CB -0.775 18.193 19.000 -0.052 0.000 0.822 14 A HN 0.145 nan 8.150 nan 0.000 0.444 15 L N -2.210 118.839 121.223 -0.290 0.000 2.083 15 L HA -0.179 4.138 4.340 -0.037 0.000 0.209 15 L C 2.549 179.081 176.870 -0.564 0.000 1.083 15 L CA 1.694 56.168 54.840 -0.611 0.000 0.752 15 L CB -0.685 40.648 42.059 -1.209 0.000 0.899 15 L HN 0.609 nan 8.230 nan 0.000 0.433 16 Y N 0.112 120.214 120.300 -0.331 0.000 2.224 16 Y HA -0.270 4.265 4.550 -0.026 0.000 0.289 16 Y C 2.320 178.236 175.900 0.026 0.000 1.146 16 Y CA 1.377 59.516 58.100 0.065 0.000 1.182 16 Y CB 0.118 38.651 38.460 0.122 0.000 0.983 16 Y HN 0.027 nan 8.280 nan 0.000 0.524 17 L N -1.031 120.145 121.223 -0.078 0.000 2.049 17 L HA -0.121 4.196 4.340 -0.037 0.000 0.203 17 L C 2.349 179.120 176.870 -0.165 0.000 1.074 17 L CA 1.203 55.956 54.840 -0.145 0.000 0.749 17 L CB -0.655 41.394 42.059 -0.017 0.000 0.907 17 L HN 0.093 nan 8.230 nan 0.000 0.439 18 V N -1.275 118.562 119.914 -0.127 0.000 2.490 18 V HA -0.329 3.769 4.120 -0.037 0.000 0.250 18 V C 2.236 178.274 176.094 -0.093 0.000 1.061 18 V CA 1.849 64.089 62.300 -0.099 0.000 1.064 18 V CB -0.533 31.238 31.823 -0.086 0.000 0.670 18 V HN 0.629 nan 8.190 nan 0.000 0.461 19 C N -0.914 118.325 119.300 -0.102 0.000 2.674 19 C HA 0.483 4.921 4.460 -0.037 0.000 0.276 19 C C 2.065 177.018 174.990 -0.061 0.000 1.300 19 C CA -0.351 58.655 59.018 -0.021 0.000 1.732 19 C CB -1.011 26.793 27.740 0.107 0.000 2.076 19 C HN 0.727 nan 8.230 nan 0.000 0.548 20 G N 1.749 110.427 108.800 -0.202 0.000 2.660 20 G HA2 -0.381 3.557 3.960 -0.037 0.000 0.338 20 G HA3 -0.381 3.557 3.960 -0.037 0.000 0.338 20 G C 0.963 175.773 174.900 -0.149 0.000 1.336 20 G CA 1.133 46.032 45.100 -0.335 0.000 0.990 20 G HN 0.353 nan 8.290 nan 0.000 0.537 21 E N 0.036 120.178 120.200 -0.096 0.000 2.246 21 E HA -0.308 4.020 4.350 -0.037 0.000 0.232 21 E C 2.607 179.209 176.600 0.003 0.000 1.087 21 E CA 2.160 58.542 56.400 -0.030 0.000 0.964 21 E CB -0.448 29.235 29.700 -0.029 0.000 0.827 21 E HN 0.624 nan 8.360 nan 0.000 0.476 22 R N -0.185 120.326 120.500 0.019 0.000 2.083 22 R HA -0.085 4.233 4.340 -0.037 0.000 0.237 22 R C 1.446 177.787 176.300 0.068 0.000 1.137 22 R CA 1.171 57.300 56.100 0.049 0.000 0.951 22 R CB -0.256 30.083 30.300 0.065 0.000 0.851 22 R HN 0.355 nan 8.270 nan 0.000 0.434 23 G N -0.930 107.930 108.800 0.100 0.000 2.483 23 G HA2 -0.033 3.904 3.960 -0.037 0.000 0.521 23 G HA3 -0.033 3.904 3.960 -0.037 0.000 0.521 23 G C -0.696 174.332 174.900 0.213 0.000 1.278 23 G CA -0.394 44.739 45.100 0.054 0.000 0.965 23 G HN 0.373 nan 8.290 nan 0.000 0.504 24 F N -3.585 116.376 119.950 0.018 0.000 2.900 24 F HA 0.766 5.266 4.527 -0.045 0.000 0.321 24 F C -1.712 174.089 175.800 0.002 0.000 1.160 24 F CA -1.918 56.148 58.000 0.110 0.000 0.890 24 F CB 0.643 39.703 39.000 0.099 0.000 1.334 24 F HN 0.680 nan 8.300 nan 0.000 0.459 25 F N 1.694 121.858 119.950 0.356 0.000 2.495 25 F HA 0.520 5.027 4.527 -0.034 0.000 0.327 25 F C -1.057 174.993 175.800 0.417 0.000 1.103 25 F CA -0.910 57.236 58.000 0.244 0.000 0.949 25 F CB 1.815 40.894 39.000 0.130 0.000 1.142 25 F HN 0.573 nan 8.300 nan 0.000 0.457 26 Y N 2.848 123.332 120.300 0.307 0.000 2.356 26 Y HA 0.476 5.015 4.550 -0.019 0.000 0.334 26 Y C -0.361 175.654 175.900 0.191 0.000 0.958 26 Y CA -1.182 57.082 58.100 0.273 0.000 1.196 26 Y CB 1.120 39.750 38.460 0.283 0.000 1.137 26 Y HN 0.561 nan 8.280 nan 0.000 0.485 27 T N 6.373 120.814 114.554 -0.188 0.000 3.064 27 T HA 0.500 4.828 4.350 -0.037 0.000 0.367 27 T C -2.586 171.940 174.700 -0.291 0.000 1.202 27 T CA -1.464 60.517 62.100 -0.197 0.000 1.133 27 T CB 0.583 69.441 68.868 -0.017 0.000 1.074 27 T HN 0.508 nan 8.240 nan 0.000 0.519 28 P HA 0.411 nan 4.420 nan 0.000 0.274 28 P C -0.287 176.932 177.300 -0.136 0.000 1.246 28 P CA -0.686 62.237 63.100 -0.295 0.000 0.795 28 P CB 1.186 32.714 31.700 -0.287 0.000 1.006 29 K N -0.282 120.073 120.400 -0.074 0.000 2.098 29 K HA 0.593 4.891 4.320 -0.037 0.000 0.244 29 K C -0.131 176.449 176.600 -0.034 0.000 1.014 29 K CA -0.529 55.732 56.287 -0.043 0.000 0.917 29 K CB 0.800 33.287 32.500 -0.022 0.000 1.072 29 K HN 0.623 nan 8.250 nan 0.000 0.477 30 A N 0.000 122.807 122.820 -0.022 0.000 0.000 30 A HA 0.000 4.298 4.320 -0.037 0.000 0.000 30 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 30 A CB 0.000 18.993 19.000 -0.011 0.000 0.000 30 A HN 0.000 nan 8.150 nan 0.000 0.000