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 2ov2_1_O DATA FIRST_RESID 10 DATA SEQUENCE EISAPSNFEH RVHTGFDQHE QKFTGLPRQW QSLI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.603 176.600 0.005 0.000 1.382 10 E CA 0.000 56.402 56.400 0.004 0.000 0.976 10 E CB 0.000 29.702 29.700 0.003 0.000 0.812 11 I N 2.387 122.960 120.570 0.005 0.000 2.321 11 I HA 0.480 4.650 4.170 0.000 0.000 0.291 11 I C 1.099 177.220 176.117 0.007 0.000 0.998 11 I CA -0.773 60.531 61.300 0.006 0.000 1.227 11 I CB 1.738 39.742 38.000 0.007 0.000 1.368 11 I HN 0.694 nan 8.210 nan 0.000 0.466 12 S N 5.645 121.350 115.700 0.008 0.000 2.608 12 S HA 0.567 5.037 4.470 0.000 0.000 0.261 12 S C 0.351 174.957 174.600 0.010 0.000 1.314 12 S CA -0.740 57.465 58.200 0.008 0.000 0.992 12 S CB 1.199 64.404 63.200 0.009 0.000 0.935 12 S HN 0.694 nan 8.310 nan 0.000 0.564 13 A N 1.937 124.763 122.820 0.009 0.000 2.425 13 A HA 0.546 4.866 4.320 0.000 0.000 0.242 13 A C -1.667 175.927 177.584 0.017 0.000 1.077 13 A CA -1.212 50.831 52.037 0.010 0.000 0.781 13 A CB -1.017 17.988 19.000 0.007 0.000 1.020 13 A HN 0.839 nan 8.150 nan 0.000 0.494 14 P HA 0.323 nan 4.420 nan 0.000 0.272 14 P C -0.376 176.948 177.300 0.040 0.000 1.230 14 P CA -0.013 63.108 63.100 0.035 0.000 0.788 14 P CB 1.059 32.786 31.700 0.046 0.000 0.949 15 S N -0.720 115.010 115.700 0.050 0.000 2.618 15 S HA 0.423 4.893 4.470 0.000 0.000 0.277 15 S C -0.542 174.102 174.600 0.072 0.000 1.138 15 S CA -0.804 57.429 58.200 0.054 0.000 0.844 15 S CB 0.546 63.767 63.200 0.035 0.000 1.127 15 S HN 0.466 nan 8.310 nan 0.000 0.474 16 N N -0.317 118.431 118.700 0.080 0.000 2.738 16 N HA -0.180 4.560 4.740 0.000 0.000 0.249 16 N C -0.642 174.926 175.510 0.097 0.000 1.047 16 N CA 0.637 53.732 53.050 0.075 0.000 0.707 16 N CB -1.649 36.859 38.487 0.035 0.000 0.937 16 N HN 0.641 nan 8.380 nan 0.000 0.545 17 F N 1.531 121.482 119.950 0.002 0.000 2.623 17 F HA 0.025 4.552 4.527 0.000 0.000 0.386 17 F C 0.830 176.638 175.800 0.014 0.000 1.068 17 F CA 0.450 58.452 58.000 0.003 0.000 1.265 17 F CB 0.426 39.424 39.000 -0.003 0.000 1.026 17 F HN 0.195 nan 8.300 nan 0.000 0.568 18 E N 5.020 124.730 120.200 -0.817 0.000 2.275 18 E HA 0.140 4.490 4.350 0.000 0.000 0.270 18 E C -1.623 174.450 176.600 -0.878 0.000 0.882 18 E CA -0.822 55.174 56.400 -0.675 0.000 0.758 18 E CB 0.905 30.432 29.700 -0.288 0.000 1.195 18 E HN 0.807 nan 8.360 nan 0.000 0.419 19 H N 5.194 123.827 119.070 -0.729 0.000 2.741 19 H HA 0.269 4.825 4.556 0.000 0.000 0.282 19 H C 0.808 176.016 175.328 -0.200 0.000 1.122 19 H CA -0.361 55.451 56.048 -0.393 0.000 1.293 19 H CB 0.538 30.229 29.762 -0.119 0.000 1.415 19 H HN 0.471 nan 8.280 nan 0.000 0.472 20 R N 2.786 123.302 120.500 0.026 0.000 2.090 20 R HA 0.086 4.426 4.340 0.000 0.000 0.219 20 R C -0.165 176.099 176.300 -0.059 0.000 1.100 20 R CA 0.520 56.588 56.100 -0.053 0.000 0.991 20 R CB 0.663 30.919 30.300 -0.072 0.000 0.893 20 R HN 0.240 nan 8.270 nan 0.000 0.443 21 V N 0.672 120.592 119.914 0.009 0.000 2.709 21 V HA 0.200 4.320 4.120 0.000 0.000 0.308 21 V C -1.402 174.742 176.094 0.084 0.000 1.062 21 V CA -0.993 61.285 62.300 -0.037 0.000 0.901 21 V CB 1.777 33.525 31.823 -0.125 0.000 1.003 21 V HN 0.199 nan 8.190 nan 0.000 0.425 22 H N 1.867 120.874 119.070 -0.105 0.000 2.887 22 H HA 0.584 5.140 4.556 0.000 0.000 0.300 22 H C -0.422 174.923 175.328 0.029 0.000 1.038 22 H CA -0.070 55.970 56.048 -0.013 0.000 1.352 22 H CB 1.170 30.822 29.762 -0.183 0.000 1.473 22 H HN 0.675 nan 8.280 nan 0.000 0.503 23 T N 3.381 117.799 114.554 -0.226 0.000 2.882 23 T HA 0.615 4.965 4.350 0.000 0.000 0.287 23 T C 0.594 175.188 174.700 -0.177 0.000 0.992 23 T CA 0.008 62.032 62.100 -0.126 0.000 1.076 23 T CB 1.439 70.322 68.868 0.026 0.000 0.961 23 T HN 0.757 nan 8.240 nan 0.000 0.490 24 G N 0.688 109.483 108.800 -0.008 0.000 3.105 24 G HA2 0.742 4.702 3.960 0.000 0.000 0.277 24 G HA3 0.742 4.702 3.960 0.000 0.000 0.277 24 G C -2.057 173.002 174.900 0.265 0.000 1.375 24 G CA -0.681 44.463 45.100 0.074 0.000 0.962 24 G HN 0.577 nan 8.290 nan 0.000 0.541 25 F N 0.682 120.639 119.950 0.011 0.000 2.585 25 F HA 0.404 4.931 4.527 0.000 0.000 0.319 25 F C -1.185 174.566 175.800 -0.082 0.000 1.165 25 F CA -0.997 56.945 58.000 -0.098 0.000 0.949 25 F CB 2.229 41.105 39.000 -0.206 0.000 1.218 25 F HN 0.385 nan 8.300 nan 0.000 0.453 26 D N 5.531 125.553 120.400 -0.630 0.000 2.317 26 D HA 0.123 4.763 4.640 0.000 0.000 0.234 26 D C 0.350 176.357 176.300 -0.490 0.000 1.112 26 D CA -0.117 53.659 54.000 -0.373 0.000 0.840 26 D CB 1.603 42.256 40.800 -0.245 0.000 1.078 26 D HN 0.640 nan 8.370 nan 0.000 0.486 27 Q N 2.491 122.168 119.800 -0.205 0.000 2.172 27 Q HA -0.118 4.223 4.340 0.000 0.000 0.200 27 Q C 1.405 177.300 176.000 -0.175 0.000 0.964 27 Q CA 1.183 56.905 55.803 -0.135 0.000 0.855 27 Q CB -0.152 28.529 28.738 -0.095 0.000 0.918 27 Q HN 0.702 nan 8.270 nan 0.000 0.444 28 H N 0.458 119.473 119.070 -0.091 0.000 2.293 28 H HA -0.093 4.463 4.556 0.000 0.000 0.300 28 H C 2.183 177.453 175.328 -0.097 0.000 1.082 28 H CA 1.913 57.917 56.048 -0.073 0.000 1.308 28 H CB 0.258 29.984 29.762 -0.060 0.000 1.375 28 H HN 0.118 nan 8.280 nan 0.000 0.495 29 E N 0.268 120.454 120.200 -0.023 0.000 2.299 29 E HA -0.052 4.298 4.350 0.000 0.000 0.193 29 E C 0.333 176.838 176.600 -0.158 0.000 0.998 29 E CA 0.343 56.690 56.400 -0.088 0.000 0.851 29 E CB -0.032 29.601 29.700 -0.112 0.000 0.795 29 E HN 0.424 nan 8.360 nan 0.000 0.492 30 Q N 0.109 119.740 119.800 -0.283 0.000 2.453 30 Q HA -0.170 4.170 4.340 0.000 0.000 0.330 30 Q C -0.676 175.065 176.000 -0.432 0.000 1.417 30 Q CA 0.890 56.491 55.803 -0.336 0.000 0.902 30 Q CB -1.378 27.352 28.738 -0.014 0.000 1.154 30 Q HN 0.353 nan 8.270 nan 0.000 0.395 31 K N 0.053 119.988 120.400 -0.776 0.000 2.464 31 K HA 0.483 4.803 4.320 0.000 0.000 0.253 31 K C -0.008 176.234 176.600 -0.596 0.000 0.933 31 K CA -0.816 55.203 56.287 -0.446 0.000 0.801 31 K CB 1.029 33.419 32.500 -0.182 0.000 1.271 31 K HN -0.055 nan 8.250 nan 0.000 0.430 32 F N 1.376 121.314 119.950 -0.021 0.000 2.506 32 F HA 0.060 4.588 4.527 0.000 0.000 0.351 32 F C 1.574 177.375 175.800 0.002 0.000 1.136 32 F CA 0.499 58.565 58.000 0.109 0.000 1.298 32 F CB 0.572 39.704 39.000 0.220 0.000 1.145 32 F HN 0.407 nan 8.300 nan 0.000 0.593 33 T N -1.338 113.333 114.554 0.195 0.000 2.885 33 T HA 0.560 4.910 4.350 0.000 0.000 0.285 33 T C 0.437 175.182 174.700 0.074 0.000 1.019 33 T CA -0.493 61.658 62.100 0.084 0.000 1.010 33 T CB 1.535 70.417 68.868 0.024 0.000 1.022 33 T HN 1.192 nan 8.240 nan 0.000 0.466 34 G N 1.834 110.654 108.800 0.034 0.000 2.323 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 34 G C 0.013 174.897 174.900 -0.026 0.000 1.040 34 G CA 0.106 45.203 45.100 -0.004 0.000 0.942 34 G HN 0.920 nan 8.290 nan 0.000 0.506 35 L N 0.048 121.275 121.223 0.007 0.000 2.461 35 L HA 0.225 4.565 4.340 0.000 0.000 0.272 35 L C -1.246 175.517 176.870 -0.178 0.000 1.197 35 L CA -1.648 53.168 54.840 -0.039 0.000 0.836 35 L CB 0.374 42.478 42.059 0.075 0.000 1.105 35 L HN 0.005 nan 8.230 nan 0.000 0.477 36 P HA -0.003 nan 4.420 nan 0.000 0.265 36 P C 0.548 177.674 177.300 -0.290 0.000 1.193 36 P CA 0.185 62.971 63.100 -0.523 0.000 0.765 36 P CB 0.538 31.539 31.700 -1.164 0.000 0.823 37 R N 2.811 123.202 120.500 -0.181 0.000 2.119 37 R HA -0.256 4.084 4.340 0.000 0.000 0.246 37 R C 2.355 178.638 176.300 -0.027 0.000 1.146 37 R CA 2.922 58.975 56.100 -0.078 0.000 0.962 37 R CB -2.331 27.930 30.300 -0.064 0.000 0.863 37 R HN 0.663 nan 8.270 nan 0.000 0.442 38 Q N -1.339 118.434 119.800 -0.046 0.000 2.369 38 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 38 Q C 1.908 178.077 176.000 0.282 0.000 0.963 38 Q CA 1.224 57.080 55.803 0.088 0.000 0.894 38 Q CB -0.485 28.313 28.738 0.100 0.000 0.965 38 Q HN 0.939 nan 8.270 nan 0.000 0.475 39 W N 0.068 121.352 121.300 -0.027 0.000 3.197 39 W HA 0.258 4.918 4.660 0.000 0.000 0.274 39 W C 1.811 178.316 176.519 -0.025 0.000 1.297 39 W CA -0.220 57.102 57.345 -0.039 0.000 1.662 39 W CB -0.123 29.294 29.460 -0.073 0.000 1.106 39 W HN 0.506 nan 8.180 nan 0.000 0.663 40 Q N 0.503 120.416 119.800 0.188 0.000 2.170 40 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 40 Q C 2.152 178.213 176.000 0.102 0.000 0.976 40 Q CA 2.369 58.246 55.803 0.123 0.000 0.858 40 Q CB -0.187 28.595 28.738 0.072 0.000 0.907 40 Q HN 0.149 nan 8.270 nan 0.000 0.433 41 S N -0.675 115.081 115.700 0.094 0.000 2.562 41 S HA 0.073 4.543 4.470 0.000 0.000 0.221 41 S C 1.497 176.133 174.600 0.060 0.000 0.975 41 S CA 0.298 58.538 58.200 0.068 0.000 0.918 41 S CB 0.125 63.358 63.200 0.055 0.000 0.772 41 S HN 0.258 nan 8.310 nan 0.000 0.531 42 L N -0.363 120.902 121.223 0.070 0.000 2.575 42 L HA 0.601 4.941 4.340 0.000 0.000 0.228 42 L C 0.682 177.558 176.870 0.010 0.000 1.075 42 L CA 0.250 55.102 54.840 0.020 0.000 0.867 42 L CB 0.258 42.301 42.059 -0.027 0.000 1.097 42 L HN 0.307 nan 8.230 nan 0.000 0.485 43 I N 0.000 120.604 120.570 0.056 0.000 2.984 43 I HA 0.000 4.170 4.170 0.000 0.000 0.288 43 I CA 0.000 61.349 61.300 0.082 0.000 1.566 43 I CB 0.000 38.001 38.000 0.002 0.000 1.214 43 I HN 0.000 nan 8.210 nan 0.000 0.494