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 2d2c_1_H DATA FIRST_RESID 1 DATA SEQUENCE IDVLGWVALL VVFTWSIAMV VWGRNGL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.178 176.117 0.101 0.000 1.063 1 I CA 0.000 61.338 61.300 0.063 0.000 1.566 1 I CB 0.000 38.029 38.000 0.049 0.000 1.214 2 D N 2.315 122.801 120.400 0.143 0.000 2.339 2 D HA -0.284 4.356 4.640 0.000 0.000 0.189 2 D C 1.707 178.164 176.300 0.261 0.000 1.022 2 D CA 2.649 56.761 54.000 0.186 0.000 0.884 2 D CB -1.043 39.928 40.800 0.284 0.000 0.916 2 D HN 0.335 nan 8.370 nan 0.000 0.453 3 V N 0.382 120.539 119.914 0.405 0.000 2.512 3 V HA -0.457 3.663 4.120 0.000 0.000 0.177 3 V C 2.530 178.859 176.094 0.392 0.000 1.038 3 V CA 2.660 65.210 62.300 0.416 0.000 1.302 3 V CB -1.308 30.598 31.823 0.138 0.000 1.129 3 V HN 0.455 nan 8.190 nan 0.000 0.483 4 L N 0.207 121.526 121.223 0.160 0.000 2.129 4 L HA -0.150 4.190 4.340 0.000 0.000 0.212 4 L C 2.385 179.250 176.870 -0.008 0.000 1.087 4 L CA 1.753 56.628 54.840 0.058 0.000 0.757 4 L CB -0.963 41.099 42.059 0.005 0.000 0.896 4 L HN 0.672 nan 8.230 nan 0.000 0.434 5 G N -1.602 107.163 108.800 -0.059 0.000 2.687 5 G HA2 -0.208 3.752 3.960 0.000 0.000 0.209 5 G HA3 -0.208 3.752 3.960 0.000 0.000 0.209 5 G C 0.689 175.180 174.900 -0.682 0.000 1.146 5 G CA 0.289 45.188 45.100 -0.335 0.000 0.787 5 G HN 0.469 nan 8.290 nan 0.000 0.532 6 W N -1.904 119.365 121.300 -0.053 0.000 4.168 6 W HA 0.193 4.853 4.660 0.000 0.000 0.211 6 W C 2.066 178.498 176.519 -0.144 0.000 1.002 6 W CA 0.106 57.409 57.345 -0.070 0.000 1.903 6 W CB -0.236 29.202 29.460 -0.037 0.000 0.828 6 W HN -0.082 nan 8.180 nan 0.000 0.876 7 V N 1.873 121.858 119.914 0.118 0.000 2.219 7 V HA -0.377 3.743 4.120 0.000 0.000 0.248 7 V C 2.413 178.415 176.094 -0.154 0.000 1.053 7 V CA 2.829 65.118 62.300 -0.018 0.000 1.009 7 V CB -1.895 29.915 31.823 -0.022 0.000 0.636 7 V HN 0.223 nan 8.190 nan 0.000 0.445 8 A N -0.290 122.437 122.820 -0.155 0.000 1.985 8 A HA -0.212 4.108 4.320 0.000 0.000 0.223 8 A C 1.911 179.243 177.584 -0.421 0.000 1.189 8 A CA 2.230 54.136 52.037 -0.217 0.000 0.658 8 A CB -0.619 18.288 19.000 -0.155 0.000 0.820 8 A HN 0.501 nan 8.150 nan 0.000 0.464 9 L N -2.529 118.384 121.223 -0.517 0.000 2.504 9 L HA 0.067 4.407 4.340 0.000 0.000 0.170 9 L C 2.040 178.023 176.870 -1.478 0.000 1.382 9 L CA 0.365 54.472 54.840 -1.222 0.000 3.039 9 L CB -1.012 40.800 42.059 -0.413 0.000 2.961 9 L HN 0.410 nan 8.230 nan 0.000 1.046 10 L N 0.256 121.069 121.223 -0.683 0.000 2.324 10 L HA -0.353 3.987 4.340 0.000 0.000 0.237 10 L C 2.239 179.015 176.870 -0.157 0.000 1.137 10 L CA 2.389 57.167 54.840 -0.105 0.000 0.855 10 L CB -1.090 41.015 42.059 0.076 0.000 0.961 10 L HN 0.289 nan 8.230 nan 0.000 0.446 11 V N -1.110 118.691 119.914 -0.188 0.000 2.220 11 V HA -0.427 3.693 4.120 0.000 0.000 0.250 11 V C 2.402 178.460 176.094 -0.060 0.000 1.053 11 V CA 2.598 64.831 62.300 -0.112 0.000 1.019 11 V CB -1.006 30.726 31.823 -0.152 0.000 0.646 11 V HN 0.484 nan 8.190 nan 0.000 0.455 12 V N -0.429 119.386 119.914 -0.165 0.000 2.453 12 V HA -0.302 3.818 4.120 0.000 0.000 0.252 12 V C 2.137 178.425 176.094 0.325 0.000 1.068 12 V CA 2.353 64.691 62.300 0.063 0.000 1.070 12 V CB -1.002 30.812 31.823 -0.015 0.000 0.664 12 V HN 0.515 nan 8.190 nan 0.000 0.461 13 F N 0.456 120.492 119.950 0.144 0.000 2.250 13 F HA -0.194 4.333 4.527 0.000 0.000 0.301 13 F C 2.412 178.287 175.800 0.126 0.000 1.077 13 F CA 1.219 59.291 58.000 0.120 0.000 1.348 13 F CB -0.551 38.502 39.000 0.088 0.000 1.040 13 F HN 0.220 nan 8.300 nan 0.000 0.509 14 T N -1.940 112.807 114.554 0.322 0.000 3.044 14 T HA -0.127 4.223 4.350 0.000 0.000 0.255 14 T C 1.291 176.149 174.700 0.262 0.000 1.073 14 T CA 0.258 62.498 62.100 0.233 0.000 1.125 14 T CB -0.314 68.661 68.868 0.178 0.000 0.908 14 T HN 0.355 nan 8.240 nan 0.000 0.480 15 W N 2.271 123.625 121.300 0.089 0.000 2.358 15 W HA 0.037 4.697 4.660 -0.000 0.000 0.303 15 W C 2.450 179.021 176.519 0.086 0.000 1.208 15 W CA 0.760 58.147 57.345 0.069 0.000 1.274 15 W CB -0.639 28.851 29.460 0.050 0.000 1.138 15 W HN 0.125 nan 8.180 nan 0.000 0.515 16 S N -0.135 115.721 115.700 0.259 0.000 2.723 16 S HA -0.016 4.454 4.470 0.000 0.000 0.231 16 S C 1.301 175.935 174.600 0.057 0.000 0.967 16 S CA 1.062 59.335 58.200 0.122 0.000 0.958 16 S CB -0.689 62.635 63.200 0.206 0.000 0.778 16 S HN 0.296 nan 8.310 nan 0.000 0.537 17 I N -0.747 119.856 120.570 0.054 0.000 4.433 17 I HA 0.224 4.394 4.170 0.000 0.000 0.322 17 I C 2.272 178.394 176.117 0.009 0.000 1.284 17 I CA 0.504 61.826 61.300 0.037 0.000 1.269 17 I CB -0.497 37.541 38.000 0.065 0.000 1.219 17 I HN 0.255 nan 8.210 nan 0.000 0.436 18 A N 2.489 125.303 122.820 -0.009 0.000 1.821 18 A HA -0.209 4.111 4.320 0.000 0.000 0.215 18 A C 2.282 179.818 177.584 -0.081 0.000 1.214 18 A CA 2.134 54.150 52.037 -0.034 0.000 0.608 18 A CB -0.726 18.255 19.000 -0.031 0.000 0.862 18 A HN 0.378 nan 8.150 nan 0.000 0.448 19 M N -0.137 119.318 119.600 -0.243 0.000 2.260 19 M HA -0.089 4.391 4.480 0.000 0.000 0.261 19 M C 1.629 177.923 176.300 -0.010 0.000 1.066 19 M CA 1.699 56.879 55.300 -0.201 0.000 1.082 19 M CB -1.408 30.927 32.600 -0.441 0.000 1.388 19 M HN 0.052 nan 8.290 nan 0.000 0.419 20 V N 1.048 120.941 119.914 -0.034 0.000 2.295 20 V HA -0.227 3.893 4.120 0.000 0.000 0.246 20 V C 2.766 178.875 176.094 0.024 0.000 1.049 20 V CA 1.920 64.223 62.300 0.006 0.000 1.024 20 V CB -1.068 30.746 31.823 -0.014 0.000 0.648 20 V HN 0.594 nan 8.190 nan 0.000 0.447 21 V N -1.289 118.641 119.914 0.027 0.000 2.380 21 V HA -0.325 3.795 4.120 0.000 0.000 0.251 21 V C 2.129 178.240 176.094 0.030 0.000 1.063 21 V CA 2.360 64.671 62.300 0.019 0.000 1.055 21 V CB -1.437 30.404 31.823 0.030 0.000 0.657 21 V HN 0.741 nan 8.190 nan 0.000 0.455 22 W N 2.559 123.829 121.300 -0.049 0.000 2.358 22 W HA 0.063 4.723 4.660 -0.000 0.000 0.303 22 W C 2.339 178.835 176.519 -0.038 0.000 1.208 22 W CA 2.096 59.417 57.345 -0.041 0.000 1.274 22 W CB -0.908 28.524 29.460 -0.047 0.000 1.138 22 W HN 0.297 nan 8.180 nan 0.000 0.515 23 G N 0.888 109.495 108.800 -0.322 0.000 2.532 23 G HA2 -0.327 3.633 3.960 0.000 0.000 0.222 23 G HA3 -0.327 3.633 3.960 0.000 0.000 0.222 23 G C 1.560 176.064 174.900 -0.660 0.000 1.102 23 G CA 1.203 45.838 45.100 -0.775 0.000 0.742 23 G HN 0.399 nan 8.290 nan 0.000 0.577 24 R N 0.305 120.549 120.500 -0.428 0.000 2.075 24 R HA 0.011 4.351 4.340 0.000 0.000 0.226 24 R C 2.353 178.470 176.300 -0.306 0.000 1.114 24 R CA 1.357 57.283 56.100 -0.290 0.000 0.972 24 R CB -0.214 29.989 30.300 -0.162 0.000 0.869 24 R HN 0.504 nan 8.270 nan 0.000 0.437 25 N N -0.367 118.127 118.700 -0.343 0.000 2.428 25 N HA -0.019 4.721 4.740 0.000 0.000 0.181 25 N C 1.967 177.290 175.510 -0.311 0.000 1.028 25 N CA 0.998 53.900 53.050 -0.246 0.000 0.877 25 N CB -0.522 37.888 38.487 -0.127 0.000 1.064 25 N HN 0.136 nan 8.380 nan 0.000 0.434 26 G N 1.429 109.882 108.800 -0.577 0.000 2.422 26 G HA2 0.049 4.009 3.960 0.000 0.000 0.218 26 G HA3 0.049 4.009 3.960 0.000 0.000 0.218 26 G C 0.904 175.531 174.900 -0.455 0.000 1.146 26 G CA 0.543 45.410 45.100 -0.388 0.000 0.769 26 G HN 0.136 nan 8.290 nan 0.000 0.547 27 L N 0.000 120.726 121.223 -0.828 0.000 2.949 27 L HA 0.000 4.340 4.340 0.000 0.000 0.249 27 L CA 0.000 54.528 54.840 -0.521 0.000 0.813 27 L CB 0.000 41.683 42.059 -0.627 0.000 0.961 27 L HN 0.000 nan 8.230 nan 0.000 0.502