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_M 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 0.000 176.602 176.600 0.004 0.000 1.382 10 E CA 0.000 56.402 56.400 0.003 0.000 0.976 10 E CB 0.000 29.702 29.700 0.003 0.000 0.812 11 I N 2.404 122.976 120.570 0.004 0.000 2.355 11 I HA 0.481 4.677 4.170 0.043 0.000 0.288 11 I C 0.935 177.056 176.117 0.006 0.000 0.999 11 I CA -0.846 60.457 61.300 0.005 0.000 1.163 11 I CB 1.714 39.717 38.000 0.006 0.000 1.316 11 I HN 0.720 nan 8.210 nan 0.000 0.454 12 S N 5.482 121.185 115.700 0.006 0.000 2.617 12 S HA 0.591 5.087 4.470 0.043 0.000 0.259 12 S C 0.393 174.998 174.600 0.008 0.000 1.301 12 S CA -0.728 57.476 58.200 0.007 0.000 0.984 12 S CB 1.210 64.415 63.200 0.008 0.000 0.954 12 S HN 0.674 nan 8.310 nan 0.000 0.572 13 A N 1.592 124.417 122.820 0.008 0.000 2.406 13 A HA 0.565 4.911 4.320 0.043 0.000 0.243 13 A C -1.626 175.967 177.584 0.015 0.000 1.082 13 A CA -1.214 50.828 52.037 0.008 0.000 0.786 13 A CB -1.090 17.913 19.000 0.005 0.000 1.029 13 A HN 0.826 nan 8.150 nan 0.000 0.495 14 P HA 0.399 nan 4.420 nan 0.000 0.274 14 P C -0.338 176.985 177.300 0.038 0.000 1.256 14 P CA -0.175 62.945 63.100 0.032 0.000 0.795 14 P CB 1.119 32.845 31.700 0.043 0.000 1.038 15 S N -0.298 115.432 115.700 0.051 0.000 2.607 15 S HA 0.334 4.830 4.470 0.043 0.000 0.273 15 S C -0.632 174.012 174.600 0.074 0.000 1.148 15 S CA -0.539 57.693 58.200 0.053 0.000 0.833 15 S CB 0.494 63.714 63.200 0.034 0.000 1.130 15 S HN 0.585 nan 8.310 nan 0.000 0.470 16 N N 1.126 119.874 118.700 0.079 0.000 2.727 16 N HA -0.188 4.578 4.740 0.043 0.000 0.249 16 N C -0.480 175.085 175.510 0.092 0.000 1.048 16 N CA 0.599 53.693 53.050 0.073 0.000 0.714 16 N CB -1.327 37.179 38.487 0.033 0.000 0.959 16 N HN 0.587 nan 8.380 nan 0.000 0.544 17 F N 1.319 121.266 119.950 -0.003 0.000 2.604 17 F HA -0.044 4.511 4.527 0.047 0.000 0.390 17 F C 0.588 176.391 175.800 0.005 0.000 1.053 17 F CA 0.499 58.496 58.000 -0.005 0.000 1.256 17 F CB 0.532 39.526 39.000 -0.011 0.000 0.996 17 F HN -0.003 nan 8.300 nan 0.000 0.564 18 E N 4.213 123.918 120.200 -0.824 0.000 2.272 18 E HA 0.184 4.560 4.350 0.043 0.000 0.269 18 E C -1.506 174.540 176.600 -0.923 0.000 0.877 18 E CA -0.870 55.113 56.400 -0.695 0.000 0.755 18 E CB 1.646 31.166 29.700 -0.298 0.000 1.192 18 E HN 0.701 nan 8.360 nan 0.000 0.422 19 H N 2.479 121.122 119.070 -0.712 0.000 2.741 19 H HA 0.330 4.911 4.556 0.041 0.000 0.282 19 H C 1.314 176.521 175.328 -0.203 0.000 1.122 19 H CA -0.361 55.458 56.048 -0.382 0.000 1.293 19 H CB 0.319 29.990 29.762 -0.152 0.000 1.415 19 H HN 0.342 nan 8.280 nan 0.000 0.472 20 R N 2.714 123.249 120.500 0.059 0.000 2.112 20 R HA 0.098 4.464 4.340 0.043 0.000 0.216 20 R C -0.241 176.049 176.300 -0.015 0.000 1.080 20 R CA 0.495 56.581 56.100 -0.022 0.000 0.996 20 R CB 0.729 30.994 30.300 -0.059 0.000 0.902 20 R HN 0.236 nan 8.270 nan 0.000 0.449 21 V N 0.753 120.707 119.914 0.066 0.000 2.638 21 V HA 0.188 4.334 4.120 0.043 0.000 0.306 21 V C -1.479 174.700 176.094 0.142 0.000 1.052 21 V CA -0.971 61.334 62.300 0.009 0.000 0.885 21 V CB 1.754 33.520 31.823 -0.095 0.000 0.999 21 V HN 0.188 nan 8.190 nan 0.000 0.424 22 H N 2.139 121.158 119.070 -0.086 0.000 2.887 22 H HA 0.600 5.182 4.556 0.043 0.000 0.300 22 H C -0.426 174.913 175.328 0.017 0.000 1.038 22 H CA -0.141 55.891 56.048 -0.027 0.000 1.352 22 H CB 1.213 30.833 29.762 -0.237 0.000 1.473 22 H HN 0.659 nan 8.280 nan 0.000 0.503 23 T N 3.344 117.803 114.554 -0.159 0.000 2.875 23 T HA 0.638 5.014 4.350 0.043 0.000 0.284 23 T C 0.609 175.222 174.700 -0.144 0.000 0.995 23 T CA -0.066 61.975 62.100 -0.099 0.000 1.060 23 T CB 1.535 70.430 68.868 0.046 0.000 0.967 23 T HN 0.742 nan 8.240 nan 0.000 0.476 24 G N 0.661 109.456 108.800 -0.009 0.000 3.105 24 G HA2 0.738 4.724 3.960 0.043 0.000 0.277 24 G HA3 0.738 4.724 3.960 0.043 0.000 0.277 24 G C -2.076 172.985 174.900 0.269 0.000 1.375 24 G CA -0.676 44.467 45.100 0.071 0.000 0.962 24 G HN 0.566 nan 8.290 nan 0.000 0.541 25 F N 0.665 120.621 119.950 0.010 0.000 2.573 25 F HA 0.438 4.988 4.527 0.039 0.000 0.316 25 F C -1.302 174.452 175.800 -0.077 0.000 1.148 25 F CA -1.085 56.854 58.000 -0.102 0.000 0.940 25 F CB 2.378 41.256 39.000 -0.203 0.000 1.214 25 F HN 0.356 nan 8.300 nan 0.000 0.448 26 D N 5.253 125.262 120.400 -0.651 0.000 2.317 26 D HA 0.133 4.799 4.640 0.043 0.000 0.234 26 D C 0.532 176.498 176.300 -0.557 0.000 1.112 26 D CA -0.030 53.728 54.000 -0.403 0.000 0.840 26 D CB 1.556 42.191 40.800 -0.276 0.000 1.078 26 D HN 0.611 nan 8.370 nan 0.000 0.486 27 Q N 2.445 122.102 119.800 -0.239 0.000 2.167 27 Q HA -0.126 4.240 4.340 0.043 0.000 0.202 27 Q C 1.550 177.422 176.000 -0.213 0.000 0.970 27 Q CA 1.087 56.780 55.803 -0.182 0.000 0.855 27 Q CB -0.069 28.596 28.738 -0.123 0.000 0.911 27 Q HN 0.698 nan 8.270 nan 0.000 0.438 28 H N 0.490 119.485 119.070 -0.125 0.000 2.387 28 H HA -0.057 4.525 4.556 0.042 0.000 0.299 28 H C 1.368 176.628 175.328 -0.113 0.000 1.090 28 H CA 1.097 57.089 56.048 -0.093 0.000 1.332 28 H CB 0.461 30.177 29.762 -0.077 0.000 1.386 28 H HN 0.284 nan 8.280 nan 0.000 0.516 29 E N 0.266 120.435 120.200 -0.051 0.000 2.431 29 E HA -0.018 4.358 4.350 0.043 0.000 0.200 29 E C 0.320 176.817 176.600 -0.172 0.000 0.995 29 E CA 0.019 56.359 56.400 -0.100 0.000 0.915 29 E CB 0.497 30.130 29.700 -0.113 0.000 0.930 29 E HN 0.257 nan 8.360 nan 0.000 0.496 30 Q N 0.207 119.819 119.800 -0.314 0.000 2.468 30 Q HA -0.176 4.190 4.340 0.043 0.000 0.289 30 Q C -0.635 175.093 176.000 -0.455 0.000 1.299 30 Q CA 1.027 56.623 55.803 -0.345 0.000 0.838 30 Q CB -1.892 26.840 28.738 -0.011 0.000 1.195 30 Q HN 0.282 nan 8.270 nan 0.000 0.456 31 K N -0.534 119.395 120.400 -0.786 0.000 2.426 31 K HA 0.581 4.927 4.320 0.043 0.000 0.251 31 K C -0.256 176.004 176.600 -0.566 0.000 0.941 31 K CA -0.729 55.291 56.287 -0.444 0.000 0.808 31 K CB 1.084 33.481 32.500 -0.171 0.000 1.265 31 K HN -0.098 nan 8.250 nan 0.000 0.432 32 F N 1.257 121.232 119.950 0.042 0.000 2.506 32 F HA 0.080 4.637 4.527 0.051 0.000 0.351 32 F C 1.347 177.162 175.800 0.025 0.000 1.136 32 F CA 0.288 58.376 58.000 0.147 0.000 1.298 32 F CB 0.761 39.900 39.000 0.232 0.000 1.145 32 F HN 0.413 nan 8.300 nan 0.000 0.593 33 T N -1.220 113.454 114.554 0.199 0.000 2.888 33 T HA 0.556 4.932 4.350 0.043 0.000 0.284 33 T C 0.574 175.317 174.700 0.070 0.000 1.017 33 T CA -0.438 61.711 62.100 0.082 0.000 1.022 33 T CB 1.540 70.417 68.868 0.015 0.000 1.013 33 T HN 1.181 nan 8.240 nan 0.000 0.465 34 G N 1.656 110.472 108.800 0.027 0.000 2.283 34 G HA2 -0.213 3.773 3.960 0.043 0.000 0.280 34 G HA3 -0.213 3.773 3.960 0.043 0.000 0.280 34 G C 0.055 174.939 174.900 -0.027 0.000 1.029 34 G CA 0.188 45.281 45.100 -0.012 0.000 0.840 34 G HN 0.926 nan 8.290 nan 0.000 0.505 35 L N 0.226 121.456 121.223 0.012 0.000 2.483 35 L HA 0.213 4.579 4.340 0.043 0.000 0.276 35 L C -1.259 175.513 176.870 -0.164 0.000 1.213 35 L CA -1.550 53.270 54.840 -0.032 0.000 0.843 35 L CB 0.318 42.427 42.059 0.083 0.000 1.107 35 L HN -0.007 nan 8.230 nan 0.000 0.487 36 P HA 0.022 nan 4.420 nan 0.000 0.265 36 P C 0.529 177.670 177.300 -0.264 0.000 1.193 36 P CA -0.184 62.623 63.100 -0.488 0.000 0.765 36 P CB 0.648 31.703 31.700 -1.074 0.000 0.823 37 R N 1.257 121.661 120.500 -0.161 0.000 2.117 37 R HA -0.168 4.198 4.340 0.043 0.000 0.243 37 R C 2.379 178.669 176.300 -0.017 0.000 1.143 37 R CA 2.070 58.132 56.100 -0.064 0.000 0.968 37 R CB -1.917 28.353 30.300 -0.051 0.000 0.863 37 R HN 0.735 nan 8.270 nan 0.000 0.444 38 Q N -1.460 118.316 119.800 -0.040 0.000 2.224 38 Q HA -0.072 4.294 4.340 0.043 0.000 0.203 38 Q C 1.918 178.084 176.000 0.276 0.000 0.970 38 Q CA 1.282 57.133 55.803 0.081 0.000 0.865 38 Q CB -0.633 28.151 28.738 0.077 0.000 0.922 38 Q HN 0.875 nan 8.270 nan 0.000 0.445 39 W N 1.014 122.299 121.300 -0.026 0.000 3.003 39 W HA 0.330 4.987 4.660 -0.004 0.000 0.257 39 W C 1.961 178.467 176.519 -0.022 0.000 1.308 39 W CA -0.499 56.824 57.345 -0.037 0.000 1.529 39 W CB -0.634 28.783 29.460 -0.071 0.000 1.115 39 W HN 0.403 nan 8.180 nan 0.000 0.659 40 Q N 0.444 120.359 119.800 0.193 0.000 2.170 40 Q HA -0.151 4.215 4.340 0.043 0.000 0.203 40 Q C 2.119 178.181 176.000 0.102 0.000 0.976 40 Q CA 2.292 58.171 55.803 0.126 0.000 0.858 40 Q CB -0.303 28.482 28.738 0.078 0.000 0.907 40 Q HN 0.170 nan 8.270 nan 0.000 0.433 41 S N -0.490 115.267 115.700 0.095 0.000 2.561 41 S HA 0.024 4.520 4.470 0.043 0.000 0.225 41 S C 1.530 176.165 174.600 0.059 0.000 0.977 41 S CA 0.527 58.767 58.200 0.068 0.000 0.926 41 S CB 0.101 63.336 63.200 0.058 0.000 0.769 41 S HN 0.269 nan 8.310 nan 0.000 0.533 42 L N -0.601 120.662 121.223 0.068 0.000 2.642 42 L HA 0.613 4.978 4.340 0.043 0.000 0.233 42 L C 0.635 177.514 176.870 0.015 0.000 1.077 42 L CA 0.177 55.030 54.840 0.022 0.000 0.879 42 L CB 0.381 42.426 42.059 -0.023 0.000 1.151 42 L HN 0.286 nan 8.230 nan 0.000 0.495 43 I N 0.000 120.605 120.570 0.059 0.000 2.984 43 I HA 0.000 4.196 4.170 0.043 0.000 0.288 43 I CA 0.000 61.353 61.300 0.088 0.000 1.566 43 I CB 0.000 38.011 38.000 0.018 0.000 1.214 43 I HN 0.000 nan 8.210 nan 0.000 0.494