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 2eim_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.570 177.584 -0.023 0.000 1.274 6 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 6 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 7 P HA 0.398 nan 4.420 nan 0.000 0.271 7 P C -0.821 176.437 177.300 -0.070 0.000 1.226 7 P CA 0.284 63.349 63.100 -0.059 0.000 0.765 7 P CB 0.810 32.458 31.700 -0.087 0.000 0.835 8 D N 1.615 121.977 120.400 -0.063 0.000 2.511 8 D HA 0.019 4.659 4.640 -0.000 0.000 0.276 8 D C 1.049 177.286 176.300 -0.105 0.000 1.220 8 D CA -0.774 53.185 54.000 -0.068 0.000 1.077 8 D CB -0.089 40.666 40.800 -0.074 0.000 1.126 8 D HN 0.239 nan 8.370 nan 0.000 0.583 9 F N 0.333 120.125 119.950 -0.262 0.000 2.065 9 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 9 F C 2.390 178.118 175.800 -0.119 0.000 1.112 9 F CA 1.979 59.880 58.000 -0.164 0.000 1.212 9 F CB -0.215 38.667 39.000 -0.196 0.000 0.975 9 F HN 0.282 nan 8.300 nan 0.000 0.476 10 H N -0.081 119.157 119.070 0.279 0.000 2.387 10 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 10 H C 1.911 177.236 175.328 -0.006 0.000 1.099 10 H CA 1.586 57.730 56.048 0.160 0.000 1.315 10 H CB -0.970 28.884 29.762 0.154 0.000 1.380 10 H HN 0.384 nan 8.280 nan 0.000 0.513 11 D N 1.059 121.462 120.400 0.006 0.000 2.123 11 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 11 D C 2.011 178.195 176.300 -0.193 0.000 0.976 11 D CA 0.842 54.803 54.000 -0.065 0.000 0.831 11 D CB 0.044 40.805 40.800 -0.065 0.000 0.974 11 D HN 0.413 nan 8.370 nan 0.000 0.469 12 K N -0.407 119.757 120.400 -0.393 0.000 2.103 12 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 12 K C 1.372 177.506 176.600 -0.777 0.000 1.052 12 K CA 0.946 56.808 56.287 -0.709 0.000 0.945 12 K CB 0.105 31.884 32.500 -1.202 0.000 0.722 12 K HN 0.229 nan 8.250 nan 0.000 0.443 13 Y N -1.137 118.964 120.300 -0.332 0.000 2.423 13 Y HA 0.265 4.815 4.550 -0.000 0.000 0.257 13 Y C 2.171 177.980 175.900 -0.151 0.000 1.087 13 Y CA -0.337 57.560 58.100 -0.338 0.000 1.258 13 Y CB -0.499 37.529 38.460 -0.720 0.000 1.237 13 Y HN 0.013 nan 8.280 nan 0.000 0.517 14 G N 1.573 110.418 108.800 0.076 0.000 2.547 14 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.221 14 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.221 14 G C 1.578 176.532 174.900 0.091 0.000 1.140 14 G CA 1.698 46.884 45.100 0.143 0.000 0.760 14 G HN 0.342 nan 8.290 nan 0.000 0.583 15 N N 1.256 119.988 118.700 0.052 0.000 2.120 15 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 15 N C 2.546 178.084 175.510 0.047 0.000 1.024 15 N CA 1.383 54.457 53.050 0.040 0.000 0.852 15 N CB -0.436 38.063 38.487 0.019 0.000 1.003 15 N HN 0.383 nan 8.380 nan 0.000 0.424 16 A N 1.223 124.076 122.820 0.055 0.000 1.873 16 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 16 A C 2.602 180.221 177.584 0.058 0.000 1.186 16 A CA 1.011 53.080 52.037 0.053 0.000 0.616 16 A CB -0.887 18.149 19.000 0.060 0.000 0.823 16 A HN 0.074 nan 8.150 nan 0.000 0.442 17 V N -0.182 119.780 119.914 0.080 0.000 2.324 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 17 V C 2.532 178.676 176.094 0.083 0.000 1.060 17 V CA 2.213 64.569 62.300 0.094 0.000 1.042 17 V CB -0.721 31.199 31.823 0.162 0.000 0.650 17 V HN 0.591 nan 8.190 nan 0.000 0.450 18 L N 0.325 121.595 121.223 0.078 0.000 1.994 18 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 18 L C 2.453 179.359 176.870 0.061 0.000 1.071 18 L CA 2.451 57.330 54.840 0.064 0.000 0.745 18 L CB -1.130 40.961 42.059 0.052 0.000 0.892 18 L HN 0.244 nan 8.230 nan 0.000 0.431 19 A N -0.769 122.083 122.820 0.055 0.000 1.841 19 A HA -0.253 4.066 4.320 -0.000 0.000 0.216 19 A C 2.382 180.006 177.584 0.067 0.000 1.199 19 A CA 2.758 54.827 52.037 0.053 0.000 0.621 19 A CB -1.349 17.677 19.000 0.043 0.000 0.835 19 A HN 0.636 nan 8.150 nan 0.000 0.445 20 S N -0.542 115.197 115.700 0.064 0.000 2.453 20 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 20 S C 1.913 176.581 174.600 0.113 0.000 1.005 20 S CA 1.020 59.267 58.200 0.078 0.000 0.949 20 S CB -0.814 62.411 63.200 0.043 0.000 0.774 20 S HN 0.744 nan 8.310 nan 0.000 0.510 21 G N 1.667 110.526 108.800 0.098 0.000 2.402 21 G HA2 0.103 4.063 3.960 -0.000 0.000 0.216 21 G HA3 0.103 4.063 3.960 -0.000 0.000 0.216 21 G C 1.595 176.600 174.900 0.176 0.000 1.162 21 G CA 0.643 45.820 45.100 0.128 0.000 0.777 21 G HN 0.702 nan 8.290 nan 0.000 0.539 22 A N 0.071 122.965 122.820 0.124 0.000 1.929 22 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 22 A C 2.496 180.153 177.584 0.121 0.000 1.176 22 A CA 2.221 54.321 52.037 0.104 0.000 0.628 22 A CB -0.818 18.220 19.000 0.063 0.000 0.816 22 A HN 0.259 nan 8.150 nan 0.000 0.444 23 T N -0.539 114.093 114.554 0.129 0.000 2.720 23 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 23 T C 1.594 176.400 174.700 0.176 0.000 1.037 23 T CA 1.753 63.930 62.100 0.128 0.000 1.144 23 T CB -0.397 68.541 68.868 0.117 0.000 0.864 23 T HN 0.505 nan 8.240 nan 0.000 0.444 24 F N 1.075 121.065 119.950 0.066 0.000 2.075 24 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 24 F C 2.701 178.581 175.800 0.134 0.000 1.113 24 F CA 0.934 58.981 58.000 0.080 0.000 1.218 24 F CB -1.074 37.966 39.000 0.067 0.000 0.984 24 F HN 0.220 nan 8.300 nan 0.000 0.472 25 C N 0.083 119.481 119.300 0.163 0.000 2.376 25 C HA -0.212 4.248 4.460 -0.000 0.000 0.275 25 C C 2.796 177.878 174.990 0.152 0.000 1.200 25 C CA 1.777 60.872 59.018 0.128 0.000 1.756 25 C CB -1.351 26.470 27.740 0.135 0.000 2.050 25 C HN 0.453 nan 8.230 nan 0.000 0.460 26 V N 1.266 121.233 119.914 0.088 0.000 2.261 26 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 26 V C 2.883 179.038 176.094 0.102 0.000 1.047 26 V CA 2.336 64.691 62.300 0.092 0.000 1.015 26 V CB -1.357 30.500 31.823 0.055 0.000 0.642 26 V HN 0.708 nan 8.190 nan 0.000 0.446 27 A N -0.595 122.254 122.820 0.048 0.000 1.917 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 27 A C 2.461 180.049 177.584 0.007 0.000 1.182 27 A CA 2.345 54.401 52.037 0.032 0.000 0.633 27 A CB -0.824 18.188 19.000 0.020 0.000 0.819 27 A HN 0.393 nan 8.150 nan 0.000 0.448 28 V N -2.000 117.837 119.914 -0.127 0.000 2.488 28 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 28 V C 2.041 178.075 176.094 -0.101 0.000 1.046 28 V CA 1.732 63.913 62.300 -0.199 0.000 1.053 28 V CB -0.575 30.924 31.823 -0.540 0.000 0.679 28 V HN 0.733 nan 8.190 nan 0.000 0.458 29 W N -0.437 120.822 121.300 -0.068 0.000 2.418 29 W HA -0.021 4.639 4.660 -0.000 0.000 0.292 29 W C 2.461 179.007 176.519 0.046 0.000 1.213 29 W CA 1.744 59.090 57.345 0.003 0.000 1.283 29 W CB -0.532 28.922 29.460 -0.011 0.000 1.119 29 W HN 0.047 nan 8.180 nan 0.000 0.542 30 V N -0.549 119.509 119.914 0.240 0.000 2.358 30 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 30 V C 1.825 177.999 176.094 0.135 0.000 1.047 30 V CA 1.937 64.332 62.300 0.159 0.000 1.035 30 V CB -1.038 30.855 31.823 0.116 0.000 0.658 30 V HN 0.244 nan 8.190 nan 0.000 0.452 31 Y N 0.019 120.326 120.300 0.011 0.000 2.145 31 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 31 Y C 2.565 178.456 175.900 -0.014 0.000 1.145 31 Y CA 2.344 60.437 58.100 -0.010 0.000 1.148 31 Y CB -0.160 38.275 38.460 -0.042 0.000 0.981 31 Y HN 0.171 nan 8.280 nan 0.000 0.507 32 M N 0.080 119.732 119.600 0.086 0.000 2.080 32 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 32 M C 2.126 178.426 176.300 0.001 0.000 1.068 32 M CA 2.322 57.603 55.300 -0.032 0.000 1.109 32 M CB -0.469 32.034 32.600 -0.162 0.000 1.342 32 M HN 0.415 nan 8.290 nan 0.000 0.405 33 A N -0.704 122.201 122.820 0.142 0.000 2.119 33 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 33 A C 1.816 179.577 177.584 0.295 0.000 1.153 33 A CA 1.884 54.141 52.037 0.366 0.000 0.692 33 A CB -0.719 18.490 19.000 0.348 0.000 0.799 33 A HN 0.750 nan 8.150 nan 0.000 0.458 34 T N -6.032 108.559 114.554 0.062 0.000 3.041 34 T HA 0.160 4.510 4.350 -0.000 0.000 0.276 34 T C 0.799 175.427 174.700 -0.120 0.000 0.948 34 T CA -0.020 62.088 62.100 0.012 0.000 0.885 34 T CB 0.190 69.059 68.868 0.001 0.000 1.175 34 T HN 0.228 nan 8.240 nan 0.000 0.529 35 Q N 1.080 120.685 119.800 -0.324 0.000 2.135 35 Q HA 0.432 4.772 4.340 -0.000 0.000 0.222 35 Q C 1.188 176.931 176.000 -0.429 0.000 0.808 35 Q CA 0.083 55.613 55.803 -0.455 0.000 1.049 35 Q CB 0.993 29.228 28.738 -0.839 0.000 1.168 35 Q HN 0.867 nan 8.270 nan 0.000 0.483 36 I N -5.112 115.285 120.570 -0.289 0.000 4.225 36 I HA 0.510 4.680 4.170 -0.000 0.000 0.327 36 I C 0.719 176.766 176.117 -0.117 0.000 1.422 36 I CA -0.009 61.180 61.300 -0.184 0.000 1.150 36 I CB 0.833 38.739 38.000 -0.157 0.000 1.192 36 I HN 0.034 nan 8.210 nan 0.000 0.440 37 G N 2.664 111.402 108.800 -0.104 0.000 2.204 37 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 37 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 37 G C -0.159 174.667 174.900 -0.123 0.000 1.062 37 G CA -0.095 44.953 45.100 -0.087 0.000 0.798 37 G HN 0.452 nan 8.290 nan 0.000 0.496 38 I N 0.221 120.691 120.570 -0.167 0.000 2.428 38 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 38 I C 0.457 176.367 176.117 -0.344 0.000 1.019 38 I CA -0.593 60.516 61.300 -0.319 0.000 1.351 38 I CB 1.399 39.103 38.000 -0.493 0.000 1.412 38 I HN 0.153 nan 8.210 nan 0.000 0.513 39 E N 5.427 125.430 120.200 -0.329 0.000 2.046 39 E HA 0.133 4.483 4.350 -0.000 0.000 0.279 39 E C -0.225 176.216 176.600 -0.264 0.000 0.989 39 E CA -0.162 56.117 56.400 -0.202 0.000 0.798 39 E CB 0.504 30.142 29.700 -0.102 0.000 1.086 39 E HN 0.381 nan 8.360 nan 0.000 0.399 40 W N 3.381 124.674 121.300 -0.012 0.000 2.476 40 W HA 0.059 4.719 4.660 0.000 0.000 0.281 40 W C 0.537 177.053 176.519 -0.005 0.000 1.230 40 W CA 0.430 57.772 57.345 -0.005 0.000 1.287 40 W CB -0.008 29.450 29.460 -0.003 0.000 1.108 40 W HN 0.677 nan 8.180 nan 0.000 0.567 41 N N 0.130 118.943 118.700 0.188 0.000 2.681 41 N HA -0.139 4.601 4.740 -0.000 0.000 0.259 41 N C -2.136 173.444 175.510 0.116 0.000 1.066 41 N CA 0.461 53.576 53.050 0.107 0.000 0.717 41 N CB -0.813 37.708 38.487 0.058 0.000 0.885 41 N HN -0.001 nan 8.380 nan 0.000 0.547 42 P HA 0.141 nan 4.420 nan 0.000 0.286 42 P C -0.176 177.150 177.300 0.044 0.000 1.293 42 P CA -0.470 62.675 63.100 0.076 0.000 0.770 42 P CB 0.482 32.215 31.700 0.055 0.000 1.206 43 S N -0.347 115.368 115.700 0.026 0.000 2.548 43 S HA 0.211 4.681 4.470 -0.000 0.000 0.277 43 S C -1.570 173.038 174.600 0.013 0.000 1.315 43 S CA -1.204 57.005 58.200 0.016 0.000 1.050 43 S CB -0.084 63.121 63.200 0.009 0.000 0.918 43 S HN 0.173 nan 8.310 nan 0.000 0.497 44 P HA -0.000 nan 4.420 nan 0.000 0.219 44 P C -0.154 177.151 177.300 0.008 0.000 1.150 44 P CA 0.279 63.384 63.100 0.009 0.000 0.814 44 P CB -0.093 31.610 31.700 0.005 0.000 0.787 45 V N 0.732 120.650 119.914 0.005 0.000 2.555 45 V HA 0.057 4.177 4.120 -0.000 0.000 0.299 45 V C 1.867 177.964 176.094 0.004 0.000 1.012 45 V CA 1.834 64.137 62.300 0.004 0.000 1.180 45 V CB -1.077 30.747 31.823 0.002 0.000 0.887 45 V HN 0.603 nan 8.190 nan 0.000 0.476 46 G N 5.074 113.877 108.800 0.005 0.000 2.284 46 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 46 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 46 G C 0.935 175.838 174.900 0.004 0.000 0.997 46 G CA 0.944 46.046 45.100 0.003 0.000 0.621 46 G HN 0.928 nan 8.290 nan 0.000 0.534 47 R N -0.815 119.689 120.500 0.006 0.000 2.287 47 R HA 0.590 4.930 4.340 -0.000 0.000 0.197 47 R C 0.561 176.868 176.300 0.011 0.000 0.900 47 R CA 0.546 56.651 56.100 0.008 0.000 1.052 47 R CB 0.317 30.622 30.300 0.008 0.000 1.117 47 R HN 0.380 nan 8.270 nan 0.000 0.568 48 V N 2.227 122.149 119.914 0.013 0.000 2.427 48 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 48 V C -0.399 175.705 176.094 0.018 0.000 1.034 48 V CA -0.682 61.627 62.300 0.016 0.000 0.893 48 V CB 1.722 33.555 31.823 0.015 0.000 0.982 48 V HN 0.231 nan 8.190 nan 0.000 0.452 49 T N 6.469 121.035 114.554 0.021 0.000 2.747 49 T HA 0.340 4.690 4.350 -0.000 0.000 0.301 49 T C -2.208 172.511 174.700 0.033 0.000 0.952 49 T CA -0.807 61.307 62.100 0.024 0.000 0.983 49 T CB 0.586 69.467 68.868 0.022 0.000 0.930 49 T HN 0.518 nan 8.240 nan 0.000 0.494 50 P HA 0.177 nan 4.420 nan 0.000 0.262 50 P C -0.176 177.167 177.300 0.071 0.000 1.182 50 P CA -0.170 62.965 63.100 0.057 0.000 0.761 50 P CB 0.590 32.328 31.700 0.063 0.000 0.795 51 K N 1.897 122.352 120.400 0.091 0.000 2.221 51 K HA 0.226 4.546 4.320 -0.000 0.000 0.243 51 K C -0.226 176.463 176.600 0.149 0.000 0.968 51 K CA -0.769 55.573 56.287 0.093 0.000 0.846 51 K CB 1.106 33.649 32.500 0.072 0.000 1.141 51 K HN 0.313 nan 8.250 nan 0.000 0.434 52 E N 3.131 123.388 120.200 0.096 0.000 2.415 52 E HA -0.087 4.263 4.350 -0.000 0.000 0.263 52 E C 0.286 176.960 176.600 0.124 0.000 0.995 52 E CA 0.297 56.730 56.400 0.055 0.000 0.915 52 E CB 0.332 30.011 29.700 -0.035 0.000 0.951 52 E HN 0.689 nan 8.360 nan 0.000 0.449 53 W N 3.815 125.116 121.300 0.001 0.000 2.866 53 W HA 0.198 4.858 4.660 -0.000 0.000 0.258 53 W C 0.801 177.320 176.519 0.001 0.000 1.183 53 W CA -0.458 56.887 57.345 0.001 0.000 1.451 53 W CB -0.009 29.451 29.460 0.001 0.000 0.959 53 W HN 0.277 nan 8.180 nan 0.000 0.622 54 R N 0.000 120.014 120.500 -0.810 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.651 56.100 -0.749 0.000 0.921 54 R CB 0.000 29.573 30.300 -1.212 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535