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_K 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 0.004 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 2.278 122.851 120.570 0.005 0.000 2.389 11 I HA 0.504 4.675 4.170 0.000 0.000 0.288 11 I C 0.815 176.936 176.117 0.006 0.000 0.999 11 I CA -0.884 60.419 61.300 0.006 0.000 1.129 11 I CB 1.795 39.798 38.000 0.006 0.000 1.288 11 I HN 0.727 nan 8.210 nan 0.000 0.444 12 S N 5.469 121.174 115.700 0.007 0.000 2.634 12 S HA 0.629 5.099 4.470 0.000 0.000 0.261 12 S C 0.365 174.970 174.600 0.009 0.000 1.271 12 S CA -0.704 57.500 58.200 0.007 0.000 0.985 12 S CB 1.403 64.607 63.200 0.008 0.000 0.968 12 S HN 0.681 nan 8.310 nan 0.000 0.568 13 A N 1.812 124.637 122.820 0.008 0.000 2.466 13 A HA 0.519 4.839 4.320 0.000 0.000 0.238 13 A C -1.664 175.929 177.584 0.015 0.000 1.074 13 A CA -1.103 50.940 52.037 0.009 0.000 0.774 13 A CB -1.084 17.919 19.000 0.006 0.000 1.015 13 A HN 0.824 nan 8.150 nan 0.000 0.498 14 P HA 0.333 nan 4.420 nan 0.000 0.274 14 P C -0.374 176.948 177.300 0.037 0.000 1.237 14 P CA -0.041 63.079 63.100 0.032 0.000 0.793 14 P CB 1.101 32.827 31.700 0.043 0.000 0.977 15 S N -0.656 115.073 115.700 0.047 0.000 2.685 15 S HA 0.425 4.896 4.470 0.000 0.000 0.282 15 S C -0.448 174.196 174.600 0.074 0.000 1.159 15 S CA -0.858 57.373 58.200 0.053 0.000 0.833 15 S CB 0.565 63.786 63.200 0.035 0.000 1.151 15 S HN 0.473 nan 8.310 nan 0.000 0.485 16 N N -0.464 118.284 118.700 0.081 0.000 2.738 16 N HA -0.185 4.555 4.740 0.000 0.000 0.249 16 N C -0.699 174.873 175.510 0.104 0.000 1.047 16 N CA 0.592 53.689 53.050 0.077 0.000 0.707 16 N CB -1.608 36.902 38.487 0.038 0.000 0.937 16 N HN 0.624 nan 8.380 nan 0.000 0.545 17 F N 1.241 121.192 119.950 0.002 0.000 2.623 17 F HA 0.077 4.604 4.527 0.000 0.000 0.383 17 F C 0.388 176.196 175.800 0.014 0.000 1.077 17 F CA 0.295 58.296 58.000 0.002 0.000 1.268 17 F CB 0.504 39.502 39.000 -0.003 0.000 1.053 17 F HN -0.009 nan 8.300 nan 0.000 0.571 18 E N 4.413 124.207 120.200 -0.677 0.000 2.234 18 E HA 0.160 4.510 4.350 0.000 0.000 0.266 18 E C -1.373 174.721 176.600 -0.843 0.000 0.877 18 E CA -0.848 55.188 56.400 -0.608 0.000 0.758 18 E CB 1.570 31.115 29.700 -0.258 0.000 1.170 18 E HN 0.715 nan 8.360 nan 0.000 0.415 19 H N 2.986 121.605 119.070 -0.752 0.000 2.820 19 H HA 0.261 4.817 4.556 0.000 0.000 0.278 19 H C 1.266 176.467 175.328 -0.211 0.000 1.142 19 H CA -0.563 55.238 56.048 -0.412 0.000 1.346 19 H CB 0.265 29.922 29.762 -0.175 0.000 1.438 19 H HN 0.298 nan 8.280 nan 0.000 0.473 20 R N 2.973 123.495 120.500 0.036 0.000 2.100 20 R HA 0.073 4.413 4.340 0.000 0.000 0.220 20 R C -0.163 176.117 176.300 -0.034 0.000 1.091 20 R CA 0.421 56.499 56.100 -0.036 0.000 0.986 20 R CB 0.588 30.851 30.300 -0.062 0.000 0.888 20 R HN 0.266 nan 8.270 nan 0.000 0.444 21 V N 0.907 120.852 119.914 0.051 0.000 2.760 21 V HA 0.190 4.310 4.120 0.000 0.000 0.309 21 V C -1.447 174.722 176.094 0.124 0.000 1.077 21 V CA -0.942 61.356 62.300 -0.003 0.000 0.910 21 V CB 1.995 33.757 31.823 -0.102 0.000 1.008 21 V HN 0.225 nan 8.190 nan 0.000 0.424 22 H N 1.966 120.988 119.070 -0.080 0.000 2.953 22 H HA 0.590 5.146 4.556 0.000 0.000 0.290 22 H C -0.509 174.840 175.328 0.036 0.000 1.113 22 H CA -0.073 55.970 56.048 -0.008 0.000 1.454 22 H CB 1.194 30.834 29.762 -0.202 0.000 1.525 22 H HN 0.642 nan 8.280 nan 0.000 0.505 23 T N 3.404 117.819 114.554 -0.231 0.000 2.837 23 T HA 0.629 4.979 4.350 0.000 0.000 0.285 23 T C 0.554 175.159 174.700 -0.159 0.000 0.984 23 T CA -0.041 61.986 62.100 -0.122 0.000 1.049 23 T CB 1.461 70.349 68.868 0.033 0.000 0.947 23 T HN 0.750 nan 8.240 nan 0.000 0.472 24 G N 0.827 109.626 108.800 -0.001 0.000 3.015 24 G HA2 0.754 4.714 3.960 0.000 0.000 0.281 24 G HA3 0.754 4.714 3.960 0.000 0.000 0.281 24 G C -2.056 173.013 174.900 0.281 0.000 1.386 24 G CA -0.644 44.508 45.100 0.086 0.000 0.959 24 G HN 0.559 nan 8.290 nan 0.000 0.522 25 F N 0.219 120.177 119.950 0.013 0.000 2.574 25 F HA 0.521 5.048 4.527 0.000 0.000 0.313 25 F C -1.514 174.238 175.800 -0.080 0.000 1.130 25 F CA -0.994 56.941 58.000 -0.109 0.000 0.936 25 F CB 2.610 41.479 39.000 -0.218 0.000 1.219 25 F HN 0.397 nan 8.300 nan 0.000 0.445 26 D N 4.219 124.205 120.400 -0.691 0.000 2.373 26 D HA 0.215 4.856 4.640 0.000 0.000 0.227 26 D C 0.593 176.576 176.300 -0.528 0.000 1.091 26 D CA -0.153 53.598 54.000 -0.414 0.000 0.840 26 D CB 1.304 41.932 40.800 -0.287 0.000 1.060 26 D HN 0.459 nan 8.370 nan 0.000 0.502 27 Q N 2.111 121.787 119.800 -0.207 0.000 2.167 27 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 27 Q C 1.363 177.256 176.000 -0.179 0.000 0.970 27 Q CA 1.192 56.914 55.803 -0.135 0.000 0.855 27 Q CB -0.162 28.520 28.738 -0.093 0.000 0.911 27 Q HN 0.708 nan 8.270 nan 0.000 0.438 28 H N 0.185 119.188 119.070 -0.111 0.000 2.353 28 H HA -0.052 4.505 4.556 0.000 0.000 0.300 28 H C 1.451 176.717 175.328 -0.103 0.000 1.090 28 H CA 1.565 57.563 56.048 -0.084 0.000 1.327 28 H CB 0.478 30.198 29.762 -0.071 0.000 1.383 28 H HN 0.199 nan 8.280 nan 0.000 0.508 29 E N 0.416 120.590 120.200 -0.043 0.000 2.476 29 E HA 0.021 4.371 4.350 0.000 0.000 0.199 29 E C 0.165 176.673 176.600 -0.154 0.000 1.021 29 E CA -0.167 56.181 56.400 -0.087 0.000 0.907 29 E CB 0.304 29.947 29.700 -0.095 0.000 0.974 29 E HN 0.387 nan 8.360 nan 0.000 0.489 30 Q N -0.241 119.398 119.800 -0.268 0.000 2.453 30 Q HA -0.159 4.181 4.340 0.000 0.000 0.330 30 Q C -0.829 174.932 176.000 -0.398 0.000 1.417 30 Q CA 0.868 56.498 55.803 -0.289 0.000 0.902 30 Q CB -1.922 26.822 28.738 0.010 0.000 1.154 30 Q HN 0.234 nan 8.270 nan 0.000 0.395 31 K N -0.168 119.746 120.400 -0.810 0.000 2.498 31 K HA 0.657 4.977 4.320 0.000 0.000 0.254 31 K C -0.376 175.851 176.600 -0.621 0.000 0.933 31 K CA -0.749 55.261 56.287 -0.461 0.000 0.806 31 K CB 1.248 33.628 32.500 -0.199 0.000 1.301 31 K HN 0.220 nan 8.250 nan 0.000 0.432 32 F N 1.568 121.506 119.950 -0.021 0.000 2.450 32 F HA 0.357 4.884 4.527 0.000 0.000 0.339 32 F C 1.631 177.436 175.800 0.008 0.000 1.146 32 F CA 0.335 58.397 58.000 0.104 0.000 1.267 32 F CB 1.039 40.169 39.000 0.217 0.000 1.178 32 F HN 0.645 nan 8.300 nan 0.000 0.585 33 T N -1.409 113.276 114.554 0.219 0.000 2.887 33 T HA 0.558 4.908 4.350 0.000 0.000 0.288 33 T C 0.411 175.162 174.700 0.086 0.000 1.021 33 T CA -0.440 61.719 62.100 0.098 0.000 1.000 33 T CB 1.538 70.425 68.868 0.032 0.000 1.034 33 T HN 1.207 nan 8.240 nan 0.000 0.467 34 G N 1.735 110.559 108.800 0.040 0.000 2.249 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.273 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.273 34 G C 0.008 174.896 174.900 -0.020 0.000 1.036 34 G CA 0.170 45.269 45.100 -0.001 0.000 0.824 34 G HN 0.939 nan 8.290 nan 0.000 0.504 35 L N 0.328 121.561 121.223 0.016 0.000 2.456 35 L HA 0.244 4.584 4.340 0.000 0.000 0.272 35 L C -1.219 175.556 176.870 -0.157 0.000 1.189 35 L CA -1.667 53.159 54.840 -0.024 0.000 0.846 35 L CB 0.424 42.534 42.059 0.086 0.000 1.111 35 L HN -0.022 nan 8.230 nan 0.000 0.475 36 P HA -0.034 nan 4.420 nan 0.000 0.261 36 P C 0.261 177.399 177.300 -0.270 0.000 1.173 36 P CA 0.164 62.958 63.100 -0.511 0.000 0.760 36 P CB 0.414 31.401 31.700 -1.189 0.000 0.783 37 R N 2.250 122.652 120.500 -0.162 0.000 2.105 37 R HA -0.209 4.131 4.340 0.000 0.000 0.239 37 R C 1.964 178.261 176.300 -0.005 0.000 1.135 37 R CA 1.611 57.677 56.100 -0.058 0.000 0.967 37 R CB -0.195 30.077 30.300 -0.047 0.000 0.861 37 R HN 0.391 nan 8.270 nan 0.000 0.442 38 Q N -1.278 118.504 119.800 -0.030 0.000 2.364 38 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 38 Q C 1.175 177.345 176.000 0.285 0.000 0.977 38 Q CA 1.390 57.249 55.803 0.094 0.000 0.885 38 Q CB -0.171 28.624 28.738 0.095 0.000 0.941 38 Q HN 0.603 nan 8.270 nan 0.000 0.464 39 W N 0.376 121.660 121.300 -0.027 0.000 2.996 39 W HA 0.166 4.826 4.660 0.000 0.000 0.270 39 W C 2.078 178.581 176.519 -0.027 0.000 1.280 39 W CA 0.054 57.375 57.345 -0.039 0.000 1.549 39 W CB -0.384 29.033 29.460 -0.072 0.000 1.079 39 W HN 0.551 nan 8.180 nan 0.000 0.629 40 Q N -0.410 119.515 119.800 0.209 0.000 2.291 40 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 40 Q C 2.036 178.100 176.000 0.105 0.000 0.970 40 Q CA 1.634 57.521 55.803 0.140 0.000 0.876 40 Q CB -0.821 27.977 28.738 0.101 0.000 0.935 40 Q HN 0.083 nan 8.270 nan 0.000 0.455 41 S N 0.753 116.511 115.700 0.097 0.000 2.447 41 S HA -0.002 4.468 4.470 0.000 0.000 0.233 41 S C 1.631 176.264 174.600 0.054 0.000 1.006 41 S CA 0.488 58.729 58.200 0.068 0.000 0.957 41 S CB -0.002 63.234 63.200 0.061 0.000 0.773 41 S HN 0.447 nan 8.310 nan 0.000 0.507 42 L N 0.875 122.132 121.223 0.057 0.000 2.640 42 L HA 0.332 4.672 4.340 0.000 0.000 0.230 42 L C 0.471 177.332 176.870 -0.015 0.000 1.123 42 L CA -0.500 54.342 54.840 0.003 0.000 0.900 42 L CB -0.081 41.950 42.059 -0.047 0.000 1.146 42 L HN 0.246 nan 8.230 nan 0.000 0.484 43 I N 0.000 120.588 120.570 0.031 0.000 2.984 43 I HA 0.000 4.170 4.170 0.000 0.000 0.288 43 I CA 0.000 61.334 61.300 0.056 0.000 1.566 43 I CB 0.000 38.085 38.000 0.142 0.000 1.214 43 I HN 0.000 nan 8.210 nan 0.000 0.494