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 1ct4_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTVEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.148 176.094 0.089 0.000 1.182 6 V CA 0.000 62.367 62.300 0.111 0.000 1.235 6 V CB 0.000 31.855 31.823 0.054 0.000 1.184 7 D N 3.394 123.848 120.400 0.090 0.000 2.308 7 D HA 0.484 5.123 4.640 -0.000 0.000 0.242 7 D C 0.296 176.653 176.300 0.094 0.000 1.059 7 D CA -0.247 53.802 54.000 0.082 0.000 0.830 7 D CB 1.804 42.651 40.800 0.078 0.000 1.161 7 D HN 0.520 nan 8.370 nan 0.000 0.494 8 c N 2.893 121.525 118.600 0.054 0.000 2.688 8 c HA 0.214 4.784 4.570 -0.000 0.000 0.297 8 c C 2.193 176.384 174.090 0.168 0.000 1.308 8 c CA -0.387 55.961 56.329 0.031 0.000 1.726 8 c CB -1.589 40.814 42.510 -0.178 0.000 1.982 8 c HN 0.775 nan 8.230 nan 0.000 0.604 9 S N 1.315 117.098 115.700 0.138 0.000 2.399 9 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 9 S C 1.701 176.373 174.600 0.120 0.000 1.022 9 S CA 1.362 59.625 58.200 0.104 0.000 0.983 9 S CB -0.218 63.022 63.200 0.066 0.000 0.803 9 S HN 0.784 nan 8.310 nan 0.000 0.480 10 E N -0.766 119.532 120.200 0.165 0.000 2.463 10 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 10 E C -0.796 175.736 176.600 -0.113 0.000 1.083 10 E CA -0.084 56.331 56.400 0.026 0.000 0.872 10 E CB 0.143 29.826 29.700 -0.027 0.000 0.966 10 E HN 0.528 nan 8.360 nan 0.000 0.491 11 Y N 0.317 120.609 120.300 -0.013 0.000 2.602 11 Y HA 0.388 4.938 4.550 -0.001 0.000 0.330 11 Y C -1.773 174.111 175.900 -0.027 0.000 1.114 11 Y CA -2.529 55.558 58.100 -0.022 0.000 1.182 11 Y CB 0.645 39.084 38.460 -0.036 0.000 1.305 11 Y HN 0.031 nan 8.280 nan 0.000 0.502 12 P HA 0.350 nan 4.420 nan 0.000 0.278 12 P C -1.597 175.693 177.300 -0.017 0.000 1.266 12 P CA -0.724 62.466 63.100 0.151 0.000 0.807 12 P CB 1.373 33.128 31.700 0.092 0.000 1.094 13 K N 0.673 121.074 120.400 0.001 0.000 2.316 13 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 13 K C -1.648 174.953 176.600 0.001 0.000 0.934 13 K CA -1.659 54.576 56.287 -0.086 0.000 0.802 13 K CB 1.983 34.365 32.500 -0.198 0.000 1.171 13 K HN 0.291 nan 8.250 nan 0.000 0.426 14 P HA -0.062 nan 4.420 nan 0.000 0.226 14 P C -0.454 176.857 177.300 0.018 0.000 1.153 14 P CA 0.676 63.779 63.100 0.005 0.000 0.777 14 P CB 0.450 32.147 31.700 -0.005 0.000 0.794 15 A N -1.443 121.390 122.820 0.020 0.000 2.606 15 A HA 0.607 4.927 4.320 -0.000 0.000 0.293 15 A C -1.355 176.260 177.584 0.051 0.000 1.082 15 A CA -0.458 51.600 52.037 0.034 0.000 0.685 15 A CB 0.997 20.011 19.000 0.023 0.000 1.284 15 A HN 0.097 nan 8.150 nan 0.000 0.408 16 c N 0.907 119.547 118.600 0.066 0.000 2.712 16 c HA 0.824 5.394 4.570 -0.000 0.000 0.308 16 c C 0.846 174.979 174.090 0.071 0.000 1.201 16 c CA -0.103 56.278 56.329 0.086 0.000 1.554 16 c CB 1.611 44.190 42.510 0.115 0.000 2.117 16 c HN 1.081 nan 8.230 nan 0.000 0.480 17 T N -0.503 114.094 114.554 0.071 0.000 2.813 17 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 17 T C 0.217 174.962 174.700 0.075 0.000 1.036 17 T CA -0.314 61.823 62.100 0.062 0.000 1.044 17 T CB 0.603 69.505 68.868 0.057 0.000 0.993 17 T HN 1.048 nan 8.240 nan 0.000 0.535 18 V N -1.344 118.613 119.914 0.071 0.000 2.802 18 V HA 0.352 4.472 4.120 -0.000 0.000 0.350 18 V C 0.440 176.593 176.094 0.099 0.000 1.233 18 V CA -0.961 61.390 62.300 0.086 0.000 1.337 18 V CB -0.898 30.969 31.823 0.073 0.000 1.497 18 V HN 0.977 nan 8.190 nan 0.000 0.616 19 E N 0.905 121.166 120.200 0.101 0.000 2.318 19 E HA 0.205 4.555 4.350 -0.000 0.000 0.265 19 E C -1.589 175.114 176.600 0.173 0.000 1.069 19 E CA -0.821 55.648 56.400 0.116 0.000 0.893 19 E CB 1.978 31.728 29.700 0.083 0.000 1.076 19 E HN 0.470 nan 8.360 nan 0.000 0.414 20 Y N 1.590 121.912 120.300 0.036 0.000 2.369 20 Y HA 0.369 4.918 4.550 -0.001 0.000 0.337 20 Y C -0.543 175.381 175.900 0.040 0.000 0.961 20 Y CA -0.671 57.452 58.100 0.038 0.000 1.186 20 Y CB 0.750 39.228 38.460 0.030 0.000 1.139 20 Y HN 0.463 nan 8.280 nan 0.000 0.494 21 R N 7.361 127.667 120.500 -0.324 0.000 2.855 21 R HA 0.227 4.566 4.340 -0.000 0.000 0.261 21 R C -2.982 173.121 176.300 -0.329 0.000 1.826 21 R CA -1.736 54.204 56.100 -0.267 0.000 1.435 21 R CB 0.987 31.235 30.300 -0.087 0.000 1.383 21 R HN 0.461 nan 8.270 nan 0.000 0.583 22 P HA 0.088 nan 4.420 nan 0.000 0.269 22 P C -0.486 176.721 177.300 -0.155 0.000 1.209 22 P CA 0.133 63.007 63.100 -0.377 0.000 0.776 22 P CB 1.209 32.647 31.700 -0.438 0.000 0.876 23 L N 1.520 122.666 121.223 -0.128 0.000 2.388 23 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 23 L C -0.120 176.627 176.870 -0.204 0.000 0.998 23 L CA -0.980 53.726 54.840 -0.223 0.000 0.817 23 L CB 2.448 44.266 42.059 -0.401 0.000 1.338 23 L HN 0.423 nan 8.230 nan 0.000 0.414 24 c N 2.032 120.399 118.600 -0.387 0.000 2.264 24 c HA 0.765 5.335 4.570 -0.000 0.000 0.324 24 c C 0.832 174.766 174.090 -0.260 0.000 1.267 24 c CA -0.422 55.689 56.329 -0.363 0.000 1.618 24 c CB -0.229 41.793 42.510 -0.814 0.000 2.278 24 c HN 0.895 nan 8.230 nan 0.000 0.499 25 G N 3.594 112.440 108.800 0.078 0.000 2.528 25 G HA2 0.375 4.334 3.960 -0.000 0.000 0.289 25 G HA3 0.375 4.334 3.960 -0.000 0.000 0.289 25 G C 0.904 175.861 174.900 0.095 0.000 1.192 25 G CA 0.278 45.504 45.100 0.210 0.000 0.921 25 G HN 1.179 nan 8.290 nan 0.000 0.512 26 S N -0.749 115.007 115.700 0.093 0.000 2.547 26 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 26 S C 1.159 175.793 174.600 0.057 0.000 0.980 26 S CA 1.256 59.486 58.200 0.050 0.000 0.941 26 S CB -0.047 63.174 63.200 0.036 0.000 0.763 26 S HN 0.648 nan 8.310 nan 0.000 0.532 27 D N 0.586 121.042 120.400 0.094 0.000 2.325 27 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 27 D C 0.105 176.440 176.300 0.058 0.000 1.096 27 D CA -0.214 53.833 54.000 0.078 0.000 0.844 27 D CB -1.351 39.513 40.800 0.106 0.000 0.925 27 D HN 0.476 nan 8.370 nan 0.000 0.513 28 N N -0.823 117.908 118.700 0.052 0.000 2.800 28 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 28 N C -0.340 175.171 175.510 0.001 0.000 1.078 28 N CA 0.973 54.038 53.050 0.025 0.000 0.804 28 N CB -0.965 37.536 38.487 0.022 0.000 1.135 28 N HN 0.357 nan 8.380 nan 0.000 0.565 29 K N 0.969 121.371 120.400 0.003 0.000 2.185 29 K HA 0.341 4.660 4.320 -0.000 0.000 0.269 29 K C -0.683 175.818 176.600 -0.165 0.000 0.987 29 K CA -0.365 55.844 56.287 -0.129 0.000 0.865 29 K CB 0.908 33.245 32.500 -0.272 0.000 1.090 29 K HN -0.070 nan 8.250 nan 0.000 0.450 30 T N 4.151 118.605 114.554 -0.166 0.000 2.761 30 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 30 T C -0.841 173.741 174.700 -0.197 0.000 0.934 30 T CA 0.110 62.152 62.100 -0.097 0.000 1.091 30 T CB -0.122 68.738 68.868 -0.013 0.000 0.896 30 T HN 0.304 nan 8.240 nan 0.000 0.515 31 Y N 1.316 121.627 120.300 0.018 0.000 2.320 31 Y HA 0.421 4.970 4.550 -0.001 0.000 0.334 31 Y C 1.598 177.507 175.900 0.016 0.000 1.055 31 Y CA -0.591 57.545 58.100 0.060 0.000 1.143 31 Y CB 1.140 39.688 38.460 0.147 0.000 1.193 31 Y HN 0.793 nan 8.280 nan 0.000 0.477 32 G N 2.524 111.428 108.800 0.174 0.000 2.450 32 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 32 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 32 G C 0.058 174.966 174.900 0.013 0.000 1.130 32 G CA 1.230 46.414 45.100 0.141 0.000 0.760 32 G HN 0.760 nan 8.290 nan 0.000 0.557 33 N N -3.282 115.469 118.700 0.085 0.000 3.116 33 N HA 0.194 4.934 4.740 -0.000 0.000 0.244 33 N C 0.293 175.860 175.510 0.094 0.000 1.485 33 N CA -0.762 52.319 53.050 0.052 0.000 0.884 33 N CB 0.576 39.103 38.487 0.066 0.000 1.415 33 N HN -0.103 nan 8.380 nan 0.000 0.524 34 K N -0.629 119.815 120.400 0.072 0.000 2.097 34 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 34 K C 1.519 178.160 176.600 0.069 0.000 1.049 34 K CA 1.721 58.055 56.287 0.079 0.000 0.933 34 K CB -0.478 32.067 32.500 0.075 0.000 0.717 34 K HN 0.588 nan 8.250 nan 0.000 0.442 35 c N 1.800 120.477 118.600 0.129 0.000 2.429 35 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 35 c C 2.325 176.478 174.090 0.105 0.000 1.262 35 c CA 0.770 57.221 56.329 0.203 0.000 1.733 35 c CB -1.112 41.553 42.510 0.258 0.000 2.010 35 c HN 0.451 nan 8.230 nan 0.000 0.483 36 N N -0.589 118.186 118.700 0.126 0.000 2.120 36 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 36 N C 1.667 177.208 175.510 0.051 0.000 1.024 36 N CA 1.782 54.917 53.050 0.142 0.000 0.852 36 N CB -0.471 38.152 38.487 0.227 0.000 1.003 36 N HN 0.662 nan 8.380 nan 0.000 0.424 37 F N 1.953 121.809 119.950 -0.157 0.000 2.102 37 F HA -0.182 4.345 4.527 0.000 0.000 0.298 37 F C 2.524 178.028 175.800 -0.494 0.000 1.105 37 F CA 1.201 58.903 58.000 -0.497 0.000 1.239 37 F CB -0.620 38.148 39.000 -0.387 0.000 0.991 37 F HN 0.022 nan 8.300 nan 0.000 0.474 38 c N 0.871 119.156 118.600 -0.524 0.000 2.422 38 c HA -0.154 4.416 4.570 -0.000 0.000 0.279 38 c C 2.591 176.327 174.090 -0.590 0.000 1.305 38 c CA 1.239 57.084 56.329 -0.807 0.000 1.757 38 c CB -1.533 40.095 42.510 -1.469 0.000 1.962 38 c HN 0.543 nan 8.230 nan 0.000 0.499 39 N N 1.087 119.588 118.700 -0.332 0.000 2.188 39 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 39 N C 1.846 177.252 175.510 -0.173 0.000 1.018 39 N CA 1.583 54.577 53.050 -0.094 0.000 0.858 39 N CB -0.448 38.065 38.487 0.042 0.000 0.989 39 N HN 0.534 nan 8.380 nan 0.000 0.426 40 A N 0.439 123.087 122.820 -0.288 0.000 1.898 40 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 40 A C 2.468 179.824 177.584 -0.379 0.000 1.181 40 A CA 1.089 52.952 52.037 -0.289 0.000 0.620 40 A CB -0.719 18.065 19.000 -0.360 0.000 0.819 40 A HN 0.091 nan 8.150 nan 0.000 0.442 41 V N -0.400 119.153 119.914 -0.603 0.000 2.332 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 41 V C 2.569 178.500 176.094 -0.271 0.000 1.055 41 V CA 2.074 64.068 62.300 -0.510 0.000 1.038 41 V CB -0.710 30.733 31.823 -0.633 0.000 0.651 41 V HN 0.375 nan 8.190 nan 0.000 0.450 42 V N -0.238 119.547 119.914 -0.215 0.000 2.358 42 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 42 V C 2.438 178.483 176.094 -0.082 0.000 1.047 42 V CA 2.273 64.510 62.300 -0.106 0.000 1.035 42 V CB -0.513 31.285 31.823 -0.041 0.000 0.658 42 V HN 0.669 nan 8.190 nan 0.000 0.452 43 E N 0.560 120.706 120.200 -0.089 0.000 2.204 43 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 43 E C 2.005 178.570 176.600 -0.059 0.000 0.990 43 E CA 1.302 57.667 56.400 -0.057 0.000 0.821 43 E CB -0.079 29.595 29.700 -0.044 0.000 0.750 43 E HN 0.718 nan 8.360 nan 0.000 0.477 44 S N -0.077 115.570 115.700 -0.088 0.000 2.631 44 S HA 0.004 4.474 4.470 -0.000 0.000 0.217 44 S C 0.595 175.157 174.600 -0.064 0.000 0.958 44 S CA 0.382 58.538 58.200 -0.073 0.000 0.920 44 S CB -0.055 63.087 63.200 -0.096 0.000 0.776 44 S HN 0.407 nan 8.310 nan 0.000 0.517 45 N N 0.937 119.599 118.700 -0.063 0.000 2.735 45 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 45 N C 0.736 176.214 175.510 -0.054 0.000 1.083 45 N CA 1.221 54.241 53.050 -0.049 0.000 0.703 45 N CB -1.635 36.832 38.487 -0.033 0.000 1.005 45 N HN 1.208 nan 8.380 nan 0.000 0.550 46 G N -2.504 106.249 108.800 -0.078 0.000 2.143 46 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.249 46 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.249 46 G C 0.934 175.792 174.900 -0.069 0.000 0.981 46 G CA 1.307 46.361 45.100 -0.077 0.000 0.665 46 G HN 1.205 nan 8.290 nan 0.000 0.528 47 T N -2.405 112.107 114.554 -0.070 0.000 3.035 47 T HA 0.441 4.791 4.350 -0.000 0.000 0.259 47 T C 1.204 175.869 174.700 -0.058 0.000 1.078 47 T CA 0.894 62.964 62.100 -0.051 0.000 1.132 47 T CB 0.381 69.227 68.868 -0.037 0.000 0.900 47 T HN 0.929 nan 8.240 nan 0.000 0.480 48 L N 3.667 124.830 121.223 -0.100 0.000 2.349 48 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 48 L C 0.109 176.921 176.870 -0.097 0.000 1.115 48 L CA 0.251 55.025 54.840 -0.110 0.000 0.820 48 L CB 1.064 42.992 42.059 -0.219 0.000 1.135 48 L HN 0.488 nan 8.230 nan 0.000 0.445 49 T N 2.234 116.794 114.554 0.009 0.000 2.887 49 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 49 T C -0.642 174.168 174.700 0.183 0.000 1.087 49 T CA -0.953 61.199 62.100 0.086 0.000 1.009 49 T CB 1.053 69.938 68.868 0.029 0.000 1.203 49 T HN 0.605 nan 8.240 nan 0.000 0.518 50 L N 1.967 123.253 121.223 0.105 0.000 2.290 50 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 50 L C 1.433 178.183 176.870 -0.201 0.000 1.078 50 L CA 0.423 55.142 54.840 -0.200 0.000 0.815 50 L CB 1.243 43.025 42.059 -0.462 0.000 1.162 50 L HN 0.940 nan 8.230 nan 0.000 0.435 51 S N 3.304 118.865 115.700 -0.231 0.000 2.371 51 S HA 0.115 4.585 4.470 -0.000 0.000 0.219 51 S C 0.068 174.596 174.600 -0.120 0.000 1.040 51 S CA 1.026 59.143 58.200 -0.139 0.000 0.958 51 S CB -0.186 62.947 63.200 -0.112 0.000 0.860 51 S HN 0.944 nan 8.310 nan 0.000 0.487 52 H N -2.831 116.073 119.070 -0.277 0.000 2.950 52 H HA 0.498 5.053 4.556 -0.000 0.000 0.307 52 H C -1.444 173.650 175.328 -0.389 0.000 1.403 52 H CA -1.186 54.685 56.048 -0.295 0.000 1.145 52 H CB -0.393 29.313 29.762 -0.094 0.000 1.844 52 H HN 0.094 nan 8.280 nan 0.000 0.515 53 F N 1.140 121.132 119.950 0.070 0.000 2.382 53 F HA 0.550 5.077 4.527 0.000 0.000 0.331 53 F C 1.614 177.464 175.800 0.084 0.000 1.121 53 F CA 1.453 59.442 58.000 -0.018 0.000 1.183 53 F CB 1.106 40.085 39.000 -0.035 0.000 1.207 53 F HN 1.173 nan 8.300 nan 0.000 0.555 54 G N 1.813 110.707 108.800 0.157 0.000 2.685 54 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.387 54 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.387 54 G C -0.925 174.006 174.900 0.052 0.000 1.324 54 G CA -1.190 43.972 45.100 0.104 0.000 0.878 54 G HN 0.643 nan 8.290 nan 0.000 0.527 55 K N -0.785 119.665 120.400 0.083 0.000 2.319 55 K HA 0.413 4.733 4.320 -0.000 0.000 0.265 55 K C 0.926 177.607 176.600 0.135 0.000 1.000 55 K CA -0.078 56.257 56.287 0.080 0.000 0.943 55 K CB 0.424 32.989 32.500 0.109 0.000 0.950 55 K HN 0.624 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.635 118.600 0.059 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.383 56.329 0.089 0.000 1.963 56 c CB 0.000 42.518 42.510 0.014 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568