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 1mvk_1_L DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNXX XXXXXXXTEA VDAATFEKVV KQFFNDNGVD GEWTYDDATK DATA SEQUENCE TFTVT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.155 176.300 -0.241 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 Q N 3.160 122.789 119.800 -0.285 0.000 2.256 2 Q HA 0.638 4.978 4.340 0.000 0.000 0.257 2 Q C -1.727 174.101 176.000 -0.287 0.000 0.936 2 Q CA -0.454 55.254 55.803 -0.158 0.000 0.903 2 Q CB 1.818 30.521 28.738 -0.057 0.000 1.263 2 Q HN 0.697 nan 8.270 nan 0.000 0.440 3 Y N 1.237 121.590 120.300 0.089 0.000 2.391 3 Y HA 0.368 4.918 4.550 0.000 0.000 0.341 3 Y C -0.367 175.604 175.900 0.119 0.000 0.965 3 Y CA -0.963 57.196 58.100 0.099 0.000 1.067 3 Y CB 1.756 40.287 38.460 0.118 0.000 1.199 3 Y HN 0.430 nan 8.280 nan 0.000 0.450 4 K N 1.252 121.794 120.400 0.238 0.000 2.422 4 K HA 0.896 5.216 4.320 0.000 0.000 0.251 4 K C -1.965 174.712 176.600 0.129 0.000 0.933 4 K CA -0.945 55.449 56.287 0.178 0.000 0.798 4 K CB 2.423 34.992 32.500 0.115 0.000 1.238 4 K HN 0.390 nan 8.250 nan 0.000 0.428 5 V N 3.324 123.291 119.914 0.088 0.000 2.604 5 V HA 0.419 4.539 4.120 0.000 0.000 0.305 5 V C -0.927 175.098 176.094 -0.115 0.000 1.043 5 V CA -0.910 61.374 62.300 -0.025 0.000 0.888 5 V CB 1.504 33.279 31.823 -0.081 0.000 0.995 5 V HN 0.675 nan 8.190 nan 0.000 0.429 6 I N 5.419 125.916 120.570 -0.123 0.000 2.362 6 I HA 0.443 4.613 4.170 0.000 0.000 0.289 6 I C -0.360 175.650 176.117 -0.178 0.000 0.994 6 I CA -0.036 61.188 61.300 -0.127 0.000 1.158 6 I CB 1.477 39.437 38.000 -0.068 0.000 1.315 6 I HN 0.344 nan 8.210 nan 0.000 0.451 7 L N 7.396 128.492 121.223 -0.212 0.000 2.280 7 L HA 0.550 4.890 4.340 0.000 0.000 0.287 7 L C -0.066 176.726 176.870 -0.130 0.000 1.023 7 L CA -0.512 54.201 54.840 -0.212 0.000 0.819 7 L CB 0.486 42.365 42.059 -0.300 0.000 1.212 7 L HN 0.744 nan 8.230 nan 0.000 0.420 19 E N 1.676 121.858 120.200 -0.030 0.000 2.333 19 E HA 0.028 4.378 4.350 0.000 0.000 0.198 19 E C 2.058 178.644 176.600 -0.022 0.000 1.007 19 E CA 0.990 57.374 56.400 -0.026 0.000 0.845 19 E CB 0.017 29.705 29.700 -0.020 0.000 0.766 19 E HN 0.547 nan 8.360 nan 0.000 0.507 20 A N 0.768 123.576 122.820 -0.021 0.000 2.238 20 A HA 0.086 4.406 4.320 0.000 0.000 0.210 20 A C 0.911 178.486 177.584 -0.014 0.000 1.179 20 A CA -0.022 52.006 52.037 -0.015 0.000 0.827 20 A CB 0.526 19.520 19.000 -0.011 0.000 0.856 20 A HN -0.007 nan 8.150 nan 0.000 0.488 21 V N 1.528 121.428 119.914 -0.025 0.000 2.385 21 V HA 0.162 4.282 4.120 0.000 0.000 0.269 21 V C -0.583 175.495 176.094 -0.026 0.000 1.043 21 V CA -0.585 61.700 62.300 -0.025 0.000 0.906 21 V CB 0.917 32.709 31.823 -0.051 0.000 0.995 21 V HN 0.458 nan 8.190 nan 0.000 0.467 22 D N 4.108 124.507 120.400 -0.002 0.000 2.325 22 D HA 0.465 5.105 4.640 0.000 0.000 0.251 22 D C 1.100 177.408 176.300 0.015 0.000 1.196 22 D CA 0.330 54.331 54.000 0.001 0.000 0.866 22 D CB 1.686 42.493 40.800 0.012 0.000 1.101 22 D HN 0.600 nan 8.370 nan 0.000 0.476 23 A N 4.059 126.866 122.820 -0.020 0.000 1.908 23 A HA -0.144 4.176 4.320 0.000 0.000 0.218 23 A C 2.186 179.777 177.584 0.011 0.000 1.181 23 A CA 1.851 53.869 52.037 -0.033 0.000 0.627 23 A CB -0.903 18.045 19.000 -0.087 0.000 0.818 23 A HN 0.696 nan 8.150 nan 0.000 0.445 24 A N -1.067 121.752 122.820 -0.002 0.000 1.908 24 A HA -0.103 4.217 4.320 0.000 0.000 0.218 24 A C 2.311 179.909 177.584 0.024 0.000 1.181 24 A CA 2.367 54.403 52.037 -0.001 0.000 0.627 24 A CB -1.305 17.699 19.000 0.006 0.000 0.818 24 A HN 0.453 nan 8.150 nan 0.000 0.445 25 T N -0.753 113.827 114.554 0.043 0.000 2.708 25 T HA -0.147 4.204 4.350 0.000 0.000 0.266 25 T C 1.614 176.349 174.700 0.059 0.000 1.037 25 T CA 1.551 63.680 62.100 0.048 0.000 1.146 25 T CB -0.446 68.453 68.868 0.051 0.000 0.865 25 T HN 0.494 nan 8.240 nan 0.000 0.435 26 F N 2.144 122.061 119.950 -0.055 0.000 2.091 26 F HA -0.165 4.362 4.527 0.000 0.000 0.299 26 F C 2.277 178.052 175.800 -0.042 0.000 1.103 26 F CA 1.615 59.577 58.000 -0.063 0.000 1.228 26 F CB -0.328 38.599 39.000 -0.122 0.000 0.984 26 F HN 0.204 nan 8.300 nan 0.000 0.477 27 E N 0.161 120.288 120.200 -0.122 0.000 2.077 27 E HA -0.241 4.109 4.350 0.000 0.000 0.193 27 E C 2.113 178.785 176.600 0.119 0.000 0.989 27 E CA 1.671 57.963 56.400 -0.180 0.000 0.800 27 E CB -0.179 29.327 29.700 -0.324 0.000 0.746 27 E HN 0.493 nan 8.360 nan 0.000 0.452 28 K N 0.472 120.905 120.400 0.054 0.000 2.026 28 K HA -0.116 4.204 4.320 0.000 0.000 0.208 28 K C 2.231 178.861 176.600 0.050 0.000 1.048 28 K CA 1.227 57.559 56.287 0.076 0.000 0.929 28 K CB -0.191 32.338 32.500 0.048 0.000 0.713 28 K HN -0.040 nan 8.250 nan 0.000 0.439 29 V N 1.222 121.125 119.914 -0.019 0.000 2.287 29 V HA -0.247 3.873 4.120 0.000 0.000 0.248 29 V C 2.295 178.372 176.094 -0.028 0.000 1.053 29 V CA 1.671 63.947 62.300 -0.041 0.000 1.027 29 V CB -0.438 31.328 31.823 -0.094 0.000 0.646 29 V HN 0.100 nan 8.190 nan 0.000 0.447 30 V N -0.193 119.664 119.914 -0.095 0.000 2.307 30 V HA -0.265 3.855 4.120 0.000 0.000 0.245 30 V C 2.413 178.688 176.094 0.301 0.000 1.045 30 V CA 2.294 64.624 62.300 0.049 0.000 1.024 30 V CB -0.714 31.151 31.823 0.070 0.000 0.651 30 V HN 0.541 nan 8.190 nan 0.000 0.449 31 K N -0.159 120.430 120.400 0.314 0.000 2.063 31 K HA -0.310 4.010 4.320 0.000 0.000 0.208 31 K C 2.294 179.007 176.600 0.189 0.000 1.048 31 K CA 2.044 58.479 56.287 0.247 0.000 0.928 31 K CB -0.107 32.505 32.500 0.186 0.000 0.713 31 K HN 0.390 nan 8.250 nan 0.000 0.442 32 Q N 0.400 120.281 119.800 0.134 0.000 2.020 32 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 32 Q C 1.813 177.847 176.000 0.058 0.000 0.982 32 Q CA 1.996 57.846 55.803 0.078 0.000 0.838 32 Q CB -0.625 28.148 28.738 0.058 0.000 0.899 32 Q HN 0.396 nan 8.270 nan 0.000 0.423 33 F N -0.130 119.762 119.950 -0.097 0.000 2.087 33 F HA -0.265 4.262 4.527 0.000 0.000 0.299 33 F C 1.558 177.211 175.800 -0.245 0.000 1.100 33 F CA 1.712 59.581 58.000 -0.218 0.000 1.226 33 F CB -0.583 38.199 39.000 -0.363 0.000 0.983 33 F HN 0.160 nan 8.300 nan 0.000 0.479 34 F N 1.054 120.934 119.950 -0.116 0.000 2.102 34 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 34 F C 2.395 178.066 175.800 -0.215 0.000 1.105 34 F CA 1.731 59.597 58.000 -0.223 0.000 1.239 34 F CB -1.196 37.745 39.000 -0.099 0.000 0.991 34 F HN 0.020 nan 8.300 nan 0.000 0.474 35 N N 0.272 118.995 118.700 0.038 0.000 2.205 35 N HA -0.166 4.574 4.740 0.000 0.000 0.186 35 N C 1.281 176.748 175.510 -0.072 0.000 1.015 35 N CA 1.449 54.492 53.050 -0.011 0.000 0.862 35 N CB -0.520 37.970 38.487 0.004 0.000 0.986 35 N HN 0.296 nan 8.380 nan 0.000 0.429 36 D N 0.552 120.870 120.400 -0.136 0.000 2.219 36 D HA -0.030 4.610 4.640 0.000 0.000 0.205 36 D C 0.791 176.969 176.300 -0.203 0.000 0.970 36 D CA 0.672 54.575 54.000 -0.163 0.000 0.851 36 D CB -0.290 40.395 40.800 -0.192 0.000 0.943 36 D HN 0.334 nan 8.370 nan 0.000 0.488 37 N N -0.035 118.499 118.700 -0.277 0.000 2.313 37 N HA 0.117 4.857 4.740 0.000 0.000 0.207 37 N C 0.717 176.157 175.510 -0.117 0.000 1.141 37 N CA 0.231 53.140 53.050 -0.236 0.000 0.830 37 N CB 1.038 39.313 38.487 -0.353 0.000 1.008 37 N HN 0.088 nan 8.380 nan 0.000 0.481 38 G N 1.289 110.037 108.800 -0.087 0.000 2.198 38 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 38 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 38 G C 0.044 174.924 174.900 -0.034 0.000 1.025 38 G CA 0.658 45.727 45.100 -0.052 0.000 0.769 38 G HN 0.320 nan 8.290 nan 0.000 0.507 39 V N -2.652 117.251 119.914 -0.018 0.000 2.483 39 V HA 0.757 4.877 4.120 0.000 0.000 0.297 39 V C -0.566 175.512 176.094 -0.027 0.000 1.027 39 V CA -1.587 60.705 62.300 -0.014 0.000 0.855 39 V CB 2.013 33.845 31.823 0.016 0.000 0.995 39 V HN 0.043 nan 8.190 nan 0.000 0.424 40 D N 3.355 123.720 120.400 -0.058 0.000 2.253 40 D HA 0.834 5.474 4.640 0.000 0.000 0.249 40 D C 0.386 176.606 176.300 -0.134 0.000 1.049 40 D CA 0.686 54.643 54.000 -0.072 0.000 0.929 40 D CB 2.001 42.768 40.800 -0.055 0.000 1.176 40 D HN 1.204 nan 8.370 nan 0.000 0.437 41 G N 0.371 109.078 108.800 -0.155 0.000 2.466 41 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 41 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 41 G C -1.453 173.309 174.900 -0.230 0.000 1.460 41 G CA -0.591 44.369 45.100 -0.233 0.000 0.791 41 G HN 0.191 nan 8.290 nan 0.000 0.505 42 E N -0.775 119.277 120.200 -0.247 0.000 2.369 42 E HA 0.410 4.760 4.350 0.000 0.000 0.270 42 E C -1.298 175.158 176.600 -0.241 0.000 0.909 42 E CA -0.658 55.636 56.400 -0.176 0.000 0.775 42 E CB 2.018 31.690 29.700 -0.048 0.000 1.270 42 E HN 0.503 nan 8.360 nan 0.000 0.445 43 W N 1.706 122.974 121.300 -0.053 0.000 2.388 43 W HA 0.257 4.917 4.660 -0.000 0.000 0.308 43 W C 0.490 176.951 176.519 -0.097 0.000 1.263 43 W CA -0.144 57.157 57.345 -0.074 0.000 1.286 43 W CB 0.776 30.189 29.460 -0.078 0.000 1.294 43 W HN 0.204 nan 8.180 nan 0.000 0.493 44 T N 0.555 115.184 114.554 0.125 0.000 2.841 44 T HA 0.427 4.777 4.350 0.000 0.000 0.283 44 T C -0.695 174.065 174.700 0.099 0.000 1.000 44 T CA -0.891 61.263 62.100 0.088 0.000 0.977 44 T CB 0.859 69.768 68.868 0.067 0.000 0.979 44 T HN 0.165 nan 8.240 nan 0.000 0.446 45 Y N 1.678 122.045 120.300 0.112 0.000 2.480 45 Y HA 0.284 4.834 4.550 -0.000 0.000 0.338 45 Y C 1.040 176.984 175.900 0.074 0.000 1.220 45 Y CA 0.231 58.386 58.100 0.092 0.000 1.430 45 Y CB 0.404 38.903 38.460 0.064 0.000 1.311 45 Y HN 0.672 nan 8.280 nan 0.000 0.575 46 D N 1.287 121.840 120.400 0.255 0.000 2.387 46 D HA 0.099 4.739 4.640 0.000 0.000 0.251 46 D C -0.659 175.718 176.300 0.128 0.000 1.141 46 D CA -0.381 53.712 54.000 0.155 0.000 0.987 46 D CB 0.502 41.379 40.800 0.127 0.000 1.116 46 D HN 0.398 nan 8.370 nan 0.000 0.491 47 D N -0.071 120.379 120.400 0.084 0.000 2.399 47 D HA 0.281 4.921 4.640 0.000 0.000 0.241 47 D C 0.041 176.371 176.300 0.050 0.000 1.133 47 D CA -0.064 53.970 54.000 0.057 0.000 0.890 47 D CB 0.676 41.502 40.800 0.042 0.000 1.201 47 D HN 0.308 nan 8.370 nan 0.000 0.432 48 A N 1.812 124.650 122.820 0.031 0.000 2.483 48 A HA 0.429 4.749 4.320 0.000 0.000 0.238 48 A C 0.579 178.179 177.584 0.027 0.000 1.070 48 A CA 0.036 52.087 52.037 0.023 0.000 0.770 48 A CB 0.065 19.068 19.000 0.005 0.000 1.008 48 A HN 0.589 nan 8.150 nan 0.000 0.497 49 T N -0.039 114.532 114.554 0.028 0.000 2.909 49 T HA 0.661 5.011 4.350 0.000 0.000 0.299 49 T C -0.705 174.011 174.700 0.027 0.000 1.073 49 T CA -0.976 61.142 62.100 0.030 0.000 0.999 49 T CB 1.380 70.270 68.868 0.036 0.000 1.098 49 T HN 0.655 nan 8.240 nan 0.000 0.477 50 K N 1.025 121.444 120.400 0.032 0.000 2.166 50 K HA 0.746 5.066 4.320 0.000 0.000 0.245 50 K C -0.675 175.954 176.600 0.047 0.000 0.967 50 K CA -0.929 55.378 56.287 0.034 0.000 0.863 50 K CB 2.040 34.563 32.500 0.038 0.000 1.107 50 K HN 0.675 nan 8.250 nan 0.000 0.436 51 T N 1.247 115.828 114.554 0.045 0.000 2.916 51 T HA 0.260 4.610 4.350 0.000 0.000 0.298 51 T C -1.335 173.412 174.700 0.079 0.000 1.031 51 T CA -0.632 61.508 62.100 0.067 0.000 0.993 51 T CB 0.596 69.487 68.868 0.039 0.000 1.045 51 T HN 0.357 nan 8.240 nan 0.000 0.454 52 F N 3.597 123.549 119.950 0.003 0.000 2.466 52 F HA 0.352 4.879 4.527 0.000 0.000 0.363 52 F C 0.426 176.227 175.800 0.002 0.000 1.109 52 F CA -0.085 57.916 58.000 0.002 0.000 1.161 52 F CB 0.260 39.261 39.000 0.002 0.000 1.117 52 F HN 0.370 nan 8.300 nan 0.000 0.539 53 T N 6.331 120.627 114.554 -0.429 0.000 2.743 53 T HA 0.346 4.696 4.350 0.000 0.000 0.292 53 T C -0.266 174.216 174.700 -0.364 0.000 0.972 53 T CA -0.579 61.358 62.100 -0.271 0.000 0.967 53 T CB 0.997 69.755 68.868 -0.183 0.000 0.926 53 T HN 0.262 nan 8.240 nan 0.000 0.459 54 V N 4.804 124.629 119.914 -0.149 0.000 2.555 54 V HA 0.131 4.251 4.120 0.000 0.000 0.286 54 V C 1.246 177.294 176.094 -0.077 0.000 1.044 54 V CA -0.200 62.055 62.300 -0.075 0.000 1.026 54 V CB 0.638 32.485 31.823 0.041 0.000 0.981 54 V HN 0.960 nan 8.190 nan 0.000 0.480 55 T N 0.000 114.509 114.554 -0.075 0.000 3.816 55 T HA 0.000 4.350 4.350 0.000 0.000 0.228 55 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 55 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 55 T HN 0.000 nan 8.240 nan 0.000 0.658