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_N DATA FIRST_RESID 10 DATA SEQUENCE EISAPSNFEH RVHTGFDQHE QKFTGLPRQW QSLIE 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 0.004 0.000 0.812 11 I N 2.080 122.653 120.570 0.005 0.000 2.406 11 I HA 0.540 4.710 4.170 -0.001 0.000 0.290 11 I C 0.815 176.936 176.117 0.007 0.000 0.999 11 I CA -0.869 60.435 61.300 0.007 0.000 1.124 11 I CB 1.949 39.954 38.000 0.007 0.000 1.289 11 I HN 0.709 nan 8.210 nan 0.000 0.441 12 S N 5.316 121.021 115.700 0.008 0.000 2.655 12 S HA 0.702 5.171 4.470 -0.001 0.000 0.265 12 S C 0.245 174.851 174.600 0.010 0.000 1.240 12 S CA -0.710 57.495 58.200 0.008 0.000 0.986 12 S CB 1.425 64.630 63.200 0.009 0.000 0.985 12 S HN 0.680 nan 8.310 nan 0.000 0.562 13 A N 1.519 124.345 122.820 0.009 0.000 2.386 13 A HA 0.609 4.929 4.320 -0.001 0.000 0.248 13 A C -1.917 175.677 177.584 0.017 0.000 1.082 13 A CA -1.389 50.654 52.037 0.010 0.000 0.789 13 A CB -1.017 17.986 19.000 0.005 0.000 1.025 13 A HN 0.810 nan 8.150 nan 0.000 0.490 14 P HA 0.337 nan 4.420 nan 0.000 0.272 14 P C -0.336 176.992 177.300 0.046 0.000 1.223 14 P CA -0.034 63.089 63.100 0.039 0.000 0.784 14 P CB 1.098 32.830 31.700 0.053 0.000 0.923 15 S N -0.425 115.310 115.700 0.057 0.000 2.720 15 S HA 0.411 4.881 4.470 -0.001 0.000 0.287 15 S C -0.447 174.204 174.600 0.084 0.000 1.168 15 S CA -0.916 57.322 58.200 0.064 0.000 0.832 15 S CB 0.362 63.587 63.200 0.041 0.000 1.166 15 S HN 0.461 nan 8.310 nan 0.000 0.493 16 N N -0.387 118.364 118.700 0.084 0.000 2.725 16 N HA -0.197 4.543 4.740 -0.001 0.000 0.251 16 N C -0.663 174.906 175.510 0.098 0.000 1.031 16 N CA 0.610 53.705 53.050 0.074 0.000 0.720 16 N CB -1.578 36.930 38.487 0.034 0.000 0.930 16 N HN 0.593 nan 8.380 nan 0.000 0.543 17 F N 1.558 121.512 119.950 0.006 0.000 2.572 17 F HA 0.132 4.658 4.527 -0.001 0.000 0.370 17 F C 0.659 176.471 175.800 0.020 0.000 1.103 17 F CA 0.233 58.238 58.000 0.009 0.000 1.286 17 F CB 0.534 39.536 39.000 0.003 0.000 1.105 17 F HN 0.084 nan 8.300 nan 0.000 0.583 18 E N 4.118 123.797 120.200 -0.868 0.000 2.331 18 E HA 0.109 4.458 4.350 -0.001 0.000 0.275 18 E C -1.614 174.484 176.600 -0.837 0.000 0.895 18 E CA -0.872 55.112 56.400 -0.693 0.000 0.753 18 E CB 1.691 31.220 29.700 -0.286 0.000 1.216 18 E HN 0.710 nan 8.360 nan 0.000 0.434 19 H N 3.673 122.364 119.070 -0.631 0.000 2.685 19 H HA 0.262 4.818 4.556 -0.000 0.000 0.286 19 H C 0.554 175.773 175.328 -0.182 0.000 1.102 19 H CA -0.425 55.417 56.048 -0.343 0.000 1.254 19 H CB 0.436 30.126 29.762 -0.119 0.000 1.397 19 H HN 0.415 nan 8.280 nan 0.000 0.473 20 R N 2.888 123.386 120.500 -0.003 0.000 2.156 20 R HA 0.113 4.452 4.340 -0.001 0.000 0.207 20 R C -0.218 176.022 176.300 -0.100 0.000 1.040 20 R CA 0.329 56.379 56.100 -0.083 0.000 1.013 20 R CB 0.835 31.083 30.300 -0.087 0.000 0.931 20 R HN 0.218 nan 8.270 nan 0.000 0.465 21 V N 1.098 120.987 119.914 -0.041 0.000 2.623 21 V HA 0.189 4.309 4.120 -0.001 0.000 0.304 21 V C -1.483 174.636 176.094 0.041 0.000 1.054 21 V CA -0.987 61.269 62.300 -0.073 0.000 0.882 21 V CB 1.784 33.519 31.823 -0.147 0.000 1.002 21 V HN 0.191 nan 8.190 nan 0.000 0.424 22 H N 2.144 121.138 119.070 -0.127 0.000 2.860 22 H HA 0.618 5.174 4.556 -0.001 0.000 0.312 22 H C -0.399 174.941 175.328 0.020 0.000 0.995 22 H CA -0.004 56.040 56.048 -0.006 0.000 1.311 22 H CB 1.329 31.022 29.762 -0.116 0.000 1.478 22 H HN 0.655 nan 8.280 nan 0.000 0.508 23 T N 3.539 117.918 114.554 -0.291 0.000 2.875 23 T HA 0.609 4.959 4.350 -0.001 0.000 0.284 23 T C 0.558 175.130 174.700 -0.212 0.000 0.995 23 T CA 0.000 62.008 62.100 -0.154 0.000 1.060 23 T CB 1.471 70.336 68.868 -0.005 0.000 0.967 23 T HN 0.778 nan 8.240 nan 0.000 0.476 24 G N 0.636 109.436 108.800 -0.000 0.000 3.176 24 G HA2 0.753 4.712 3.960 -0.001 0.000 0.272 24 G HA3 0.753 4.712 3.960 -0.001 0.000 0.272 24 G C -2.028 173.047 174.900 0.292 0.000 1.349 24 G CA -0.644 44.513 45.100 0.094 0.000 0.953 24 G HN 0.567 nan 8.290 nan 0.000 0.559 25 F N 0.314 120.285 119.950 0.035 0.000 2.588 25 F HA 0.498 5.025 4.527 -0.000 0.000 0.318 25 F C -1.690 174.080 175.800 -0.050 0.000 1.155 25 F CA -0.934 57.025 58.000 -0.068 0.000 0.967 25 F CB 2.512 41.417 39.000 -0.159 0.000 1.236 25 F HN 0.405 nan 8.300 nan 0.000 0.455 26 D N 4.392 124.398 120.400 -0.657 0.000 2.373 26 D HA 0.225 4.865 4.640 -0.001 0.000 0.227 26 D C 0.602 176.567 176.300 -0.559 0.000 1.091 26 D CA -0.109 53.654 54.000 -0.395 0.000 0.840 26 D CB 1.348 42.001 40.800 -0.244 0.000 1.060 26 D HN 0.491 nan 8.370 nan 0.000 0.502 27 Q N 2.354 122.029 119.800 -0.209 0.000 2.119 27 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 27 Q C 1.208 177.115 176.000 -0.154 0.000 0.972 27 Q CA 1.299 57.027 55.803 -0.126 0.000 0.847 27 Q CB -0.286 28.418 28.738 -0.056 0.000 0.903 27 Q HN 0.710 nan 8.270 nan 0.000 0.433 28 H N 0.768 119.767 119.070 -0.118 0.000 2.319 28 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 28 H C 1.242 176.505 175.328 -0.108 0.000 1.097 28 H CA 1.633 57.627 56.048 -0.090 0.000 1.285 28 H CB 0.182 29.898 29.762 -0.077 0.000 1.368 28 H HN 0.307 nan 8.280 nan 0.000 0.495 29 E N 0.076 120.255 120.200 -0.036 0.000 2.498 29 E HA 0.014 4.363 4.350 -0.001 0.000 0.203 29 E C -0.197 176.300 176.600 -0.172 0.000 1.013 29 E CA -0.068 56.280 56.400 -0.087 0.000 0.927 29 E CB 0.755 30.405 29.700 -0.084 0.000 1.012 29 E HN 0.267 nan 8.360 nan 0.000 0.482 30 Q N 0.535 120.163 119.800 -0.287 0.000 2.439 30 Q HA -0.198 4.142 4.340 -0.001 0.000 0.325 30 Q C -0.791 174.946 176.000 -0.438 0.000 1.372 30 Q CA 1.228 56.834 55.803 -0.329 0.000 0.909 30 Q CB -1.515 27.208 28.738 -0.025 0.000 1.167 30 Q HN 0.285 nan 8.270 nan 0.000 0.418 31 K N -0.425 119.488 120.400 -0.812 0.000 2.498 31 K HA 0.522 4.842 4.320 -0.001 0.000 0.254 31 K C -0.338 175.912 176.600 -0.584 0.000 0.933 31 K CA -0.723 55.291 56.287 -0.454 0.000 0.806 31 K CB 1.118 33.509 32.500 -0.183 0.000 1.301 31 K HN -0.080 nan 8.250 nan 0.000 0.432 32 F N 1.323 121.301 119.950 0.047 0.000 2.553 32 F HA 0.064 4.591 4.527 -0.001 0.000 0.356 32 F C 1.394 177.215 175.800 0.035 0.000 1.142 32 F CA 0.452 58.544 58.000 0.155 0.000 1.322 32 F CB 0.673 39.815 39.000 0.237 0.000 1.126 32 F HN 0.415 nan 8.300 nan 0.000 0.599 33 T N -1.372 113.314 114.554 0.220 0.000 2.908 33 T HA 0.576 4.926 4.350 -0.001 0.000 0.290 33 T C 0.430 175.192 174.700 0.103 0.000 1.034 33 T CA -0.510 61.655 62.100 0.108 0.000 1.010 33 T CB 1.571 70.466 68.868 0.045 0.000 1.068 33 T HN 1.210 nan 8.240 nan 0.000 0.481 34 G N 1.409 110.241 108.800 0.053 0.000 2.323 34 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.292 34 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.292 34 G C -0.020 174.871 174.900 -0.015 0.000 1.040 34 G CA 0.192 45.298 45.100 0.010 0.000 0.942 34 G HN 0.921 nan 8.290 nan 0.000 0.506 35 L N 0.119 121.353 121.223 0.019 0.000 2.467 35 L HA 0.274 4.613 4.340 -0.001 0.000 0.270 35 L C -1.272 175.498 176.870 -0.167 0.000 1.205 35 L CA -1.773 53.054 54.840 -0.022 0.000 0.828 35 L CB 0.412 42.532 42.059 0.101 0.000 1.101 35 L HN -0.006 nan 8.230 nan 0.000 0.479 36 P HA 0.014 nan 4.420 nan 0.000 0.264 36 P C 0.482 177.635 177.300 -0.244 0.000 1.193 36 P CA 0.141 62.933 63.100 -0.514 0.000 0.763 36 P CB 0.565 31.544 31.700 -1.201 0.000 0.810 37 R N 2.878 123.290 120.500 -0.147 0.000 2.139 37 R HA -0.222 4.117 4.340 -0.001 0.000 0.243 37 R C 2.384 178.690 176.300 0.011 0.000 1.145 37 R CA 2.770 58.842 56.100 -0.047 0.000 0.976 37 R CB -2.226 28.049 30.300 -0.042 0.000 0.866 37 R HN 0.648 nan 8.270 nan 0.000 0.449 38 Q N -0.995 118.810 119.800 0.007 0.000 2.170 38 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 38 Q C 2.092 178.265 176.000 0.287 0.000 0.976 38 Q CA 1.555 57.434 55.803 0.126 0.000 0.858 38 Q CB -0.712 28.112 28.738 0.145 0.000 0.907 38 Q HN 0.929 nan 8.270 nan 0.000 0.433 39 W N 0.255 121.538 121.300 -0.028 0.000 2.576 39 W HA 0.157 4.817 4.660 -0.000 0.000 0.270 39 W C 2.190 178.695 176.519 -0.024 0.000 1.255 39 W CA 0.067 57.388 57.345 -0.040 0.000 1.314 39 W CB -0.603 28.813 29.460 -0.073 0.000 1.101 39 W HN 0.530 nan 8.180 nan 0.000 0.595 40 Q N 0.608 120.534 119.800 0.211 0.000 2.182 40 Q HA -0.268 4.072 4.340 -0.001 0.000 0.213 40 Q C 2.244 178.307 176.000 0.105 0.000 1.000 40 Q CA 3.313 59.194 55.803 0.130 0.000 0.889 40 Q CB -0.264 28.523 28.738 0.081 0.000 0.932 40 Q HN 0.236 nan 8.270 nan 0.000 0.415 41 S N -1.834 113.922 115.700 0.094 0.000 2.524 41 S HA 0.043 4.512 4.470 -0.001 0.000 0.216 41 S C 1.316 175.947 174.600 0.051 0.000 0.987 41 S CA 0.044 58.282 58.200 0.064 0.000 0.909 41 S CB 0.308 63.539 63.200 0.052 0.000 0.781 41 S HN 0.205 nan 8.310 nan 0.000 0.521 42 L N 0.598 121.851 121.223 0.051 0.000 2.408 42 L HA 0.601 4.940 4.340 -0.001 0.000 0.215 42 L C 0.517 177.384 176.870 -0.006 0.000 1.081 42 L CA 0.485 55.324 54.840 -0.001 0.000 0.840 42 L CB -0.367 41.656 42.059 -0.060 0.000 1.002 42 L HN 0.454 nan 8.230 nan 0.000 0.468 43 I N -1.499 119.092 120.570 0.035 0.000 2.894 43 I HA 0.586 4.755 4.170 -0.001 0.000 0.302 43 I C -0.231 175.982 176.117 0.160 0.000 1.188 43 I CA -0.219 61.123 61.300 0.070 0.000 1.014 43 I CB 1.971 39.957 38.000 -0.023 0.000 1.242 43 I HN -0.000 nan 8.210 nan 0.000 0.430 44 E N 0.000 120.336 120.200 0.226 0.000 0.000 44 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 44 E CA 0.000 56.549 56.400 0.248 0.000 0.000 44 E CB 0.000 29.785 29.700 0.142 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000