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 3odv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVEINVKcSG SPQcLKPcKD AGMRFGKcMN RKcHcTPK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.969 174.900 0.114 0.000 0.946 1 G CA 0.000 45.157 45.100 0.095 0.000 0.502 2 V N 0.878 120.850 119.914 0.098 0.000 2.432 2 V HA 0.401 4.519 4.120 -0.005 0.000 0.275 2 V C 0.572 176.691 176.094 0.042 0.000 1.043 2 V CA -0.389 61.952 62.300 0.067 0.000 0.925 2 V CB 1.287 33.131 31.823 0.034 0.000 0.985 2 V HN 0.762 nan 8.190 nan 0.000 0.466 3 E N 4.936 125.141 120.200 0.007 0.000 2.290 3 E HA 0.393 4.740 4.350 -0.005 0.000 0.277 3 E C -0.389 176.126 176.600 -0.143 0.000 1.035 3 E CA -0.378 55.896 56.400 -0.211 0.000 0.873 3 E CB 0.782 30.372 29.700 -0.185 0.000 1.029 3 E HN 0.709 nan 8.360 nan 0.000 0.419 4 I N 1.112 121.578 120.570 -0.173 0.000 2.863 4 I HA 0.433 4.600 4.170 -0.005 0.000 0.311 4 I C 0.005 176.059 176.117 -0.104 0.000 1.026 4 I CA -1.116 60.124 61.300 -0.101 0.000 1.077 4 I CB 1.579 39.538 38.000 -0.068 0.000 1.262 4 I HN 0.298 nan 8.210 nan 0.000 0.461 5 N N 2.848 121.509 118.700 -0.065 0.000 3.259 5 N HA 0.341 5.078 4.740 -0.005 0.000 0.308 5 N C -1.423 174.060 175.510 -0.045 0.000 1.334 5 N CA -0.039 52.979 53.050 -0.053 0.000 1.202 5 N CB -0.123 38.343 38.487 -0.035 0.000 1.485 5 N HN 0.488 nan 8.380 nan 0.000 0.549 6 V N 1.740 121.621 119.914 -0.056 0.000 2.577 6 V HA 0.300 4.417 4.120 -0.005 0.000 0.303 6 V C -0.105 175.966 176.094 -0.038 0.000 1.042 6 V CA -1.129 61.147 62.300 -0.040 0.000 0.872 6 V CB 1.941 33.741 31.823 -0.037 0.000 0.998 6 V HN 0.346 nan 8.190 nan 0.000 0.423 7 K N 3.619 124.006 120.400 -0.022 0.000 2.144 7 K HA 0.814 5.131 4.320 -0.005 0.000 0.270 7 K C -0.462 176.136 176.600 -0.004 0.000 1.005 7 K CA -0.412 55.868 56.287 -0.012 0.000 0.932 7 K CB 1.555 34.051 32.500 -0.006 0.000 1.021 7 K HN 0.834 nan 8.250 nan 0.000 0.462 8 c N -0.505 118.099 118.600 0.006 0.000 3.288 8 c HA 0.587 5.154 4.570 -0.005 0.000 0.318 8 c C 0.656 174.756 174.090 0.018 0.000 1.356 8 c CA -0.291 56.045 56.329 0.012 0.000 1.359 8 c CB 1.134 43.655 42.510 0.018 0.000 1.688 8 c HN 0.959 nan 8.230 nan 0.000 0.467 9 S N -0.394 115.316 115.700 0.016 0.000 2.666 9 S HA 0.614 5.082 4.470 -0.005 0.000 0.239 9 S C 0.403 175.014 174.600 0.018 0.000 1.031 9 S CA 0.404 58.614 58.200 0.017 0.000 1.015 9 S CB 0.398 63.605 63.200 0.012 0.000 0.981 9 S HN 2.107 nan 8.310 nan 0.000 0.547 10 G N 0.105 108.917 108.800 0.020 0.000 2.720 10 G HA2 0.486 4.444 3.960 -0.005 0.000 0.295 10 G HA3 0.486 4.444 3.960 -0.005 0.000 0.295 10 G C 0.083 174.997 174.900 0.025 0.000 1.437 10 G CA -0.339 44.773 45.100 0.021 0.000 0.886 10 G HN -0.033 nan 8.290 nan 0.000 0.509 11 S N 1.017 116.734 115.700 0.029 0.000 2.399 11 S HA -0.064 4.403 4.470 -0.005 0.000 0.231 11 S C -0.415 174.200 174.600 0.025 0.000 1.022 11 S CA 1.693 59.914 58.200 0.034 0.000 0.983 11 S CB -0.447 62.777 63.200 0.040 0.000 0.803 11 S HN 0.476 nan 8.310 nan 0.000 0.480 12 P HA -0.091 nan 4.420 nan 0.000 0.219 12 P C 1.100 178.403 177.300 0.005 0.000 1.146 12 P CA 0.994 64.100 63.100 0.010 0.000 0.808 12 P CB -0.081 31.624 31.700 0.008 0.000 0.779 13 Q N -1.887 117.918 119.800 0.008 0.000 2.437 13 Q HA -0.081 4.256 4.340 -0.005 0.000 0.210 13 Q C 1.259 177.260 176.000 0.001 0.000 0.972 13 Q CA 0.816 56.621 55.803 0.003 0.000 0.903 13 Q CB -0.454 28.287 28.738 0.005 0.000 0.967 13 Q HN 0.292 nan 8.270 nan 0.000 0.486 14 c N -0.271 118.333 118.600 0.007 0.000 2.697 14 c HA 0.104 4.671 4.570 -0.005 0.000 0.267 14 c C 2.169 176.256 174.090 -0.005 0.000 1.278 14 c CA -0.528 55.804 56.329 0.005 0.000 1.708 14 c CB -0.828 41.696 42.510 0.024 0.000 1.860 14 c HN 0.502 nan 8.230 nan 0.000 0.589 15 L N 2.264 123.480 121.223 -0.012 0.000 1.970 15 L HA -0.120 4.217 4.340 -0.005 0.000 0.212 15 L C 2.499 179.348 176.870 -0.036 0.000 1.071 15 L CA 2.220 57.041 54.840 -0.031 0.000 0.751 15 L CB -0.600 41.439 42.059 -0.033 0.000 0.889 15 L HN 0.112 nan 8.230 nan 0.000 0.432 16 K N -0.254 120.129 120.400 -0.028 0.000 2.057 16 K HA -0.041 4.276 4.320 -0.005 0.000 0.206 16 K C -0.477 176.108 176.600 -0.025 0.000 1.050 16 K CA 1.550 57.821 56.287 -0.027 0.000 0.935 16 K CB -1.468 31.019 32.500 -0.021 0.000 0.715 16 K HN 0.247 nan 8.250 nan 0.000 0.439 17 P HA -0.135 nan 4.420 nan 0.000 0.215 17 P C 1.012 178.299 177.300 -0.021 0.000 1.153 17 P CA 1.294 64.381 63.100 -0.020 0.000 0.853 17 P CB -0.045 31.643 31.700 -0.020 0.000 0.788 18 c N -0.636 117.951 118.600 -0.020 0.000 2.440 18 c HA -0.069 4.498 4.570 -0.005 0.000 0.278 18 c C 2.519 176.593 174.090 -0.027 0.000 1.295 18 c CA 0.709 57.027 56.329 -0.017 0.000 1.738 18 c CB -1.307 41.198 42.510 -0.009 0.000 1.987 18 c HN 0.283 nan 8.230 nan 0.000 0.492 19 K N 0.628 121.004 120.400 -0.039 0.000 2.097 19 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 19 K C 1.462 178.045 176.600 -0.028 0.000 1.049 19 K CA 1.418 57.679 56.287 -0.042 0.000 0.933 19 K CB -0.312 32.158 32.500 -0.049 0.000 0.717 19 K HN 0.481 nan 8.250 nan 0.000 0.442 20 D N 0.271 120.657 120.400 -0.024 0.000 2.263 20 D HA -0.111 4.526 4.640 -0.005 0.000 0.208 20 D C 1.249 177.540 176.300 -0.015 0.000 0.971 20 D CA 0.802 54.791 54.000 -0.019 0.000 0.867 20 D CB 0.123 40.912 40.800 -0.018 0.000 0.929 20 D HN 0.198 nan 8.370 nan 0.000 0.492 21 A N -0.682 122.129 122.820 -0.015 0.000 2.345 21 A HA 0.472 4.789 4.320 -0.005 0.000 0.225 21 A C 1.597 179.178 177.584 -0.005 0.000 1.243 21 A CA 0.780 52.811 52.037 -0.010 0.000 0.875 21 A CB 0.106 19.100 19.000 -0.010 0.000 0.929 21 A HN 0.188 nan 8.150 nan 0.000 0.502 22 G N -1.456 107.338 108.800 -0.009 0.000 2.141 22 G HA2 -0.222 3.736 3.960 -0.005 0.000 0.242 22 G HA3 -0.222 3.736 3.960 -0.005 0.000 0.242 22 G C 0.001 174.899 174.900 -0.004 0.000 0.982 22 G CA 0.491 45.587 45.100 -0.006 0.000 0.662 22 G HN 0.415 nan 8.290 nan 0.000 0.527 23 M N -1.599 117.995 119.600 -0.010 0.000 2.690 23 M HA 0.618 5.096 4.480 -0.005 0.000 0.302 23 M C 1.129 177.393 176.300 -0.060 0.000 1.234 23 M CA -0.917 54.383 55.300 -0.000 0.000 0.853 23 M CB 1.950 34.569 32.600 0.032 0.000 1.748 23 M HN -0.000 nan 8.290 nan 0.000 0.469 24 R N -0.004 120.433 120.500 -0.105 0.000 2.446 24 R HA 0.351 4.688 4.340 -0.005 0.000 0.254 24 R C -0.973 174.871 176.300 -0.761 0.000 0.918 24 R CA 0.270 56.125 56.100 -0.409 0.000 1.069 24 R CB 0.844 30.840 30.300 -0.506 0.000 1.194 24 R HN 0.410 nan 8.270 nan 0.000 0.534 25 F N -0.686 119.271 119.950 0.012 0.000 2.599 25 F HA 0.691 5.217 4.527 -0.002 0.000 0.311 25 F C 0.553 176.366 175.800 0.022 0.000 1.076 25 F CA -0.895 57.114 58.000 0.015 0.000 0.937 25 F CB 2.454 41.462 39.000 0.013 0.000 1.282 25 F HN -0.054 nan 8.300 nan 0.000 0.460 26 G N 1.126 110.048 108.800 0.204 0.000 2.428 26 G HA2 0.552 4.509 3.960 -0.005 0.000 0.304 26 G HA3 0.552 4.509 3.960 -0.005 0.000 0.304 26 G C -2.316 172.655 174.900 0.117 0.000 1.303 26 G CA -0.913 44.272 45.100 0.142 0.000 0.825 26 G HN 0.648 nan 8.290 nan 0.000 0.484 27 K N -1.353 119.117 120.400 0.117 0.000 2.557 27 K HA 0.502 4.819 4.320 -0.005 0.000 0.261 27 K C -1.472 175.210 176.600 0.136 0.000 0.932 27 K CA -0.639 55.708 56.287 0.099 0.000 0.829 27 K CB 2.249 34.788 32.500 0.066 0.000 1.358 27 K HN 0.805 nan 8.250 nan 0.000 0.430 28 c N 5.243 123.904 118.600 0.101 0.000 2.394 28 c HA 0.650 5.218 4.570 -0.005 0.000 0.362 28 c C -0.516 173.640 174.090 0.110 0.000 1.268 28 c CA -0.217 56.181 56.329 0.116 0.000 1.828 28 c CB -0.907 41.642 42.510 0.066 0.000 2.442 28 c HN 0.765 nan 8.230 nan 0.000 0.549 29 M N 5.581 125.287 119.600 0.176 0.000 2.271 29 M HA 0.277 4.754 4.480 -0.005 0.000 0.285 29 M C 0.101 176.487 176.300 0.143 0.000 1.059 29 M CA -0.332 55.012 55.300 0.073 0.000 0.940 29 M CB 1.543 34.052 32.600 -0.152 0.000 1.636 29 M HN 0.825 nan 8.290 nan 0.000 0.460 30 N N 2.599 121.344 118.700 0.075 0.000 2.754 30 N HA -0.181 4.557 4.740 -0.005 0.000 0.248 30 N C -0.412 175.146 175.510 0.080 0.000 1.093 30 N CA 0.963 54.059 53.050 0.076 0.000 0.699 30 N CB -0.406 38.133 38.487 0.088 0.000 1.016 30 N HN 0.782 nan 8.380 nan 0.000 0.552 31 R N -3.388 117.152 120.500 0.067 0.000 3.951 31 R HA -0.200 4.137 4.340 -0.005 0.000 0.352 31 R C -0.512 175.811 176.300 0.038 0.000 1.178 31 R CA 1.300 57.427 56.100 0.045 0.000 0.949 31 R CB -1.795 28.522 30.300 0.028 0.000 1.452 31 R HN 0.472 nan 8.270 nan 0.000 0.540 32 K N -0.188 120.250 120.400 0.063 0.000 2.435 32 K HA 0.434 4.751 4.320 -0.005 0.000 0.251 32 K C -0.007 176.574 176.600 -0.033 0.000 0.954 32 K CA -0.586 55.688 56.287 -0.022 0.000 0.820 32 K CB 2.371 34.814 32.500 -0.094 0.000 1.292 32 K HN -0.004 nan 8.250 nan 0.000 0.436 33 c N 2.307 120.836 118.600 -0.118 0.000 2.527 33 c HA 0.373 4.940 4.570 -0.005 0.000 0.396 33 c C 0.146 174.062 174.090 -0.290 0.000 1.289 33 c CA -0.416 55.864 56.329 -0.082 0.000 2.047 33 c CB -0.652 41.829 42.510 -0.048 0.000 2.568 33 c HN 0.526 nan 8.230 nan 0.000 0.573 34 H N 0.959 120.040 119.070 0.018 0.000 2.600 34 H HA 0.460 5.015 4.556 -0.002 0.000 0.357 34 H C -0.927 174.420 175.328 0.032 0.000 1.106 34 H CA -0.375 55.687 56.048 0.022 0.000 1.193 34 H CB 1.709 31.484 29.762 0.021 0.000 1.594 34 H HN 0.603 nan 8.280 nan 0.000 0.526 35 c N 1.876 120.551 118.600 0.124 0.000 2.563 35 c HA 0.298 4.865 4.570 -0.005 0.000 0.314 35 c C 0.663 174.818 174.090 0.107 0.000 1.199 35 c CA -0.787 55.602 56.329 0.100 0.000 1.564 35 c CB 1.526 44.068 42.510 0.054 0.000 2.173 35 c HN 0.745 nan 8.230 nan 0.000 0.485 36 T N 5.423 120.058 114.554 0.134 0.000 2.814 36 T HA 0.264 4.611 4.350 -0.005 0.000 0.297 36 T C -2.174 172.591 174.700 0.108 0.000 0.956 36 T CA -0.226 61.948 62.100 0.124 0.000 1.123 36 T CB 0.330 69.293 68.868 0.159 0.000 0.902 36 T HN 0.554 nan 8.240 nan 0.000 0.528 37 P HA 0.058 nan 4.420 nan 0.000 0.267 37 P C 0.133 177.475 177.300 0.070 0.000 1.200 37 P CA -0.278 62.858 63.100 0.060 0.000 0.772 37 P CB 0.794 32.519 31.700 0.042 0.000 0.855 38 K N 0.000 120.436 120.400 0.060 0.000 0.000 38 K HA 0.000 4.317 4.320 -0.005 0.000 0.000 38 K CA 0.000 56.325 56.287 0.062 0.000 0.000 38 K CB 0.000 32.526 32.500 0.043 0.000 0.000 38 K HN 0.000 nan 8.250 nan 0.000 0.000