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 2emg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE NPFICSECGK VFTHKTNLII HQKIHTGERP SGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.883 117.583 115.700 -0.001 0.000 2.677 2 S HA 0.188 4.657 4.470 -0.002 0.000 0.283 2 S C 0.545 175.145 174.600 -0.002 0.000 1.159 2 S CA -0.355 57.844 58.200 -0.002 0.000 1.001 2 S CB 2.842 66.041 63.200 -0.002 0.000 1.032 2 S HN -0.291 8.018 8.310 -0.001 0.000 0.487 3 S N 5.676 121.375 115.700 -0.002 0.000 2.374 3 S HA -0.233 4.236 4.470 -0.001 0.000 0.227 3 S C 1.050 175.649 174.600 -0.002 0.000 1.037 3 S CA 0.450 58.649 58.200 -0.002 0.000 1.024 3 S CB 0.282 63.481 63.200 -0.002 0.000 0.861 3 S HN 0.390 8.699 8.310 -0.002 0.000 0.456 4 G N 1.687 110.486 108.800 -0.002 0.000 2.272 4 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.280 4 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.280 4 G C -0.458 174.441 174.900 -0.002 0.000 1.067 4 G CA 0.003 45.102 45.100 -0.002 0.000 0.902 4 G HN -0.084 8.201 8.290 -0.002 0.004 0.500 5 S N -0.709 114.990 115.700 -0.003 0.000 2.745 5 S HA 0.256 4.725 4.470 -0.003 0.000 0.292 5 S C 0.061 174.659 174.600 -0.004 0.000 1.133 5 S CA -0.245 57.953 58.200 -0.003 0.000 0.998 5 S CB 1.144 64.342 63.200 -0.003 0.000 1.087 5 S HN -0.229 8.079 8.310 -0.003 0.000 0.551 6 S N -1.733 113.965 115.700 -0.005 0.000 2.596 6 S HA 0.146 4.613 4.470 -0.006 0.000 0.270 6 S C -1.771 172.825 174.600 -0.007 0.000 1.155 6 S CA 0.308 58.505 58.200 -0.006 0.000 0.827 6 S CB 0.983 64.179 63.200 -0.006 0.000 1.130 6 S HN 0.031 8.338 8.310 -0.004 0.000 0.467 7 G N 3.371 112.166 108.800 -0.009 0.000 3.175 7 G HA2 -0.068 3.885 3.960 -0.011 0.000 0.235 7 G HA3 -0.068 3.886 3.960 -0.009 0.000 0.235 7 G C -1.212 173.681 174.900 -0.012 0.000 3.842 7 G CA 0.442 45.536 45.100 -0.010 0.000 0.513 7 G HN 0.104 8.389 8.290 -0.009 0.000 0.341 8 T N 2.957 117.503 114.554 -0.013 0.000 3.141 8 T HA 0.168 4.509 4.350 -0.015 0.000 0.377 8 T C -0.408 174.282 174.700 -0.017 0.000 1.258 8 T CA 0.351 62.443 62.100 -0.015 0.000 1.263 8 T CB -0.187 68.673 68.868 -0.012 0.000 1.066 8 T HN 0.073 8.305 8.240 -0.013 0.000 0.546 9 G N 5.113 113.900 108.800 -0.021 0.000 2.681 9 G HA2 -0.126 3.819 3.960 -0.025 0.000 0.210 9 G HA3 -0.126 3.819 3.960 -0.024 0.000 0.210 9 G C -1.200 173.680 174.900 -0.033 0.000 3.399 9 G CA -0.134 44.951 45.100 -0.025 0.000 0.649 9 G HN -0.388 7.889 8.290 -0.022 0.000 0.428 10 E N 0.478 120.655 120.200 -0.039 0.000 2.641 10 E HA -0.193 4.126 4.350 -0.051 0.000 0.272 10 E C -1.299 175.261 176.600 -0.067 0.000 0.990 10 E CA 0.022 56.390 56.400 -0.054 0.000 0.971 10 E CB 0.552 30.217 29.700 -0.059 0.000 0.967 10 E HN -0.180 8.160 8.360 -0.034 0.000 0.464 11 N N 2.422 121.068 118.700 -0.090 0.000 2.238 11 N HA 0.144 4.829 4.740 -0.092 0.000 0.302 11 N C -1.551 173.829 175.510 -0.217 0.000 1.072 11 N CA -1.853 51.132 53.050 -0.108 0.000 0.792 11 N CB 2.295 40.743 38.487 -0.065 0.000 1.425 11 N HN -0.033 8.293 8.380 -0.091 0.000 0.478 12 P HA 0.006 3.969 4.420 -0.763 0.000 0.215 12 P C -1.213 175.335 177.300 -1.252 0.000 1.157 12 P CA 1.285 63.963 63.100 -0.703 0.000 0.859 12 P CB 0.565 32.045 31.700 -0.367 0.000 0.786 13 F N -4.915 115.064 119.950 0.049 0.000 2.703 13 F HA 0.184 4.738 4.527 0.045 0.000 0.308 13 F C -2.254 173.610 175.800 0.107 0.000 1.126 13 F CA -1.361 56.682 58.000 0.071 0.000 0.959 13 F CB 2.843 41.892 39.000 0.082 0.000 1.297 13 F HN -0.695 7.586 8.300 -0.032 0.000 0.441 14 I N -1.069 119.678 120.570 0.295 0.000 2.692 14 I HA 0.313 4.824 4.170 0.237 -0.199 0.293 14 I C -1.160 175.082 176.117 0.209 0.000 1.200 14 I CA -0.974 60.454 61.300 0.214 0.000 1.036 14 I CB 4.600 42.666 38.000 0.111 0.000 1.258 14 I HN 0.018 8.410 8.210 0.303 0.000 0.421 15 C N 8.607 128.049 119.300 0.237 0.000 2.423 15 C HA 0.013 4.597 4.460 0.206 0.000 0.378 15 C C 1.588 176.663 174.990 0.142 0.000 1.068 15 C CA -0.115 59.042 59.018 0.231 0.000 1.371 15 C CB -2.402 25.553 27.740 0.358 0.000 1.856 15 C HN 0.486 8.834 8.230 0.254 0.035 0.523 16 S N 7.557 123.311 115.700 0.091 0.000 2.428 16 S HA -0.447 4.049 4.470 0.043 0.000 0.240 16 S C 0.702 175.297 174.600 -0.009 0.000 1.036 16 S CA 2.943 61.166 58.200 0.039 0.000 1.009 16 S CB -0.151 63.064 63.200 0.025 0.000 0.803 16 S HN 0.415 8.785 8.310 0.100 0.000 0.486 17 E N 0.175 120.339 120.200 -0.060 0.000 2.001 17 E HA -0.170 4.034 4.350 -0.242 0.000 0.195 17 E C 0.925 177.443 176.600 -0.136 0.000 1.002 17 E CA 1.926 58.159 56.400 -0.279 0.000 0.819 17 E CB -0.083 29.044 29.700 -0.955 0.000 0.769 17 E HN 0.365 8.678 8.360 0.002 0.048 0.454 18 C N -6.065 113.276 119.300 0.068 0.000 2.487 18 C HA 0.485 5.007 4.460 0.102 0.000 0.311 18 C C 0.858 175.917 174.990 0.115 0.000 1.367 18 C CA -0.285 58.832 59.018 0.165 0.000 1.865 18 C CB 2.820 30.773 27.740 0.356 0.000 2.277 18 C HN 0.105 8.456 8.230 0.203 0.000 0.521 19 G N 2.381 111.258 108.800 0.129 0.000 2.468 19 G HA2 -0.289 3.763 3.960 0.081 0.000 0.143 19 G HA3 -0.289 3.703 3.960 0.053 0.000 0.143 19 G C -1.952 172.972 174.900 0.040 0.000 1.065 19 G CA -0.258 44.889 45.100 0.077 0.000 0.776 19 G HN 0.220 8.564 8.290 0.192 0.061 0.486 20 K N 0.201 120.627 120.400 0.043 0.000 2.213 20 K HA 0.257 4.475 4.320 -0.170 0.000 0.270 20 K C -1.028 175.461 176.600 -0.185 0.000 1.002 20 K CA -1.688 54.505 56.287 -0.157 0.000 0.868 20 K CB 2.067 34.361 32.500 -0.343 0.000 1.093 20 K HN -0.446 7.885 8.250 0.136 0.000 0.454 21 V N 6.319 126.068 119.914 -0.275 0.000 2.498 21 V HA 0.315 4.737 4.120 0.091 -0.247 0.279 21 V C -1.167 174.712 176.094 -0.358 0.000 1.048 21 V CA -1.093 61.127 62.300 -0.134 0.000 0.967 21 V CB 0.958 32.737 31.823 -0.073 0.000 0.988 21 V HN 0.355 8.382 8.190 -0.272 0.000 0.473 22 F N 7.042 127.043 119.950 0.086 0.000 2.546 22 F HA 0.270 4.830 4.527 0.055 0.000 0.320 22 F C -0.090 175.821 175.800 0.184 0.000 1.076 22 F CA -1.095 56.965 58.000 0.099 0.000 0.928 22 F CB 2.765 41.805 39.000 0.066 0.000 1.189 22 F HN -0.376 8.194 8.300 0.451 0.000 0.465 23 T N 1.004 115.747 114.554 0.315 0.000 2.737 23 T HA -0.257 4.223 4.350 0.216 0.000 0.265 23 T C -0.347 174.573 174.700 0.367 0.000 1.038 23 T CA 2.256 64.517 62.100 0.270 0.000 1.144 23 T CB 0.282 69.265 68.868 0.191 0.000 0.866 23 T HN 0.041 8.448 8.240 0.279 0.000 0.434 24 H N 1.058 120.264 119.070 0.227 0.000 2.492 24 H HA 0.198 4.875 4.556 0.202 0.000 0.345 24 H C 0.141 175.423 175.328 -0.076 0.000 1.136 24 H CA -1.138 54.986 56.048 0.127 0.000 1.202 24 H CB 2.622 32.420 29.762 0.059 0.000 1.524 24 H HN -0.401 8.109 8.280 0.384 0.000 0.506 25 K N 5.966 125.991 120.400 -0.625 0.000 2.211 25 K HA -0.290 3.240 4.320 -1.317 0.000 0.204 25 K C 1.232 177.583 176.600 -0.414 0.000 1.047 25 K CA 3.246 58.964 56.287 -0.949 0.000 0.935 25 K CB -0.179 31.663 32.500 -1.097 0.000 0.728 25 K HN 0.729 8.488 8.250 -0.819 0.000 0.452 26 T N -0.079 114.427 114.554 -0.080 0.000 2.812 26 T HA -0.295 4.009 4.350 -0.077 0.000 0.264 26 T C 1.666 176.324 174.700 -0.070 0.000 1.042 26 T CA 4.384 66.487 62.100 0.005 0.000 1.140 26 T CB -0.265 68.708 68.868 0.175 0.000 0.870 26 T HN -0.575 7.697 8.240 0.114 0.036 0.445 27 N N 1.150 119.836 118.700 -0.024 0.000 2.166 27 N HA -0.225 4.500 4.740 -0.026 0.000 0.186 27 N C 1.965 177.193 175.510 -0.470 0.000 1.019 27 N CA 2.706 55.719 53.050 -0.061 0.000 0.856 27 N CB -0.274 38.319 38.487 0.176 0.000 0.993 27 N HN -0.078 8.270 8.380 0.096 0.090 0.426 28 L N 0.685 121.457 121.223 -0.751 0.000 2.005 28 L HA -0.238 2.265 4.340 -3.062 0.000 0.207 28 L C 1.213 177.720 176.870 -0.606 0.000 1.072 28 L CA 3.188 57.228 54.840 -1.333 0.000 0.744 28 L CB -0.116 41.506 42.059 -0.729 0.000 0.895 28 L HN -0.710 7.251 8.230 -0.427 0.013 0.433 29 I N -1.096 119.261 120.570 -0.354 0.000 2.194 29 I HA -0.517 3.730 4.170 -0.153 -0.170 0.246 29 I C 2.512 178.542 176.117 -0.144 0.000 1.093 29 I CA 4.227 65.411 61.300 -0.194 0.000 1.355 29 I CB -0.081 37.826 38.000 -0.155 0.000 1.046 29 I HN -0.619 7.373 8.210 -0.363 0.000 0.413 30 I N -3.675 116.805 120.570 -0.150 0.000 2.361 30 I HA -0.505 3.619 4.170 -0.076 0.000 0.251 30 I C 0.926 176.996 176.117 -0.078 0.000 1.133 30 I CA 3.475 64.719 61.300 -0.092 0.000 1.413 30 I CB -0.358 37.605 38.000 -0.062 0.000 1.073 30 I HN -0.429 7.664 8.210 -0.184 0.007 0.424 31 H N -0.831 118.101 119.070 -0.229 0.000 2.307 31 H HA -0.207 4.304 4.556 -0.076 0.000 0.303 31 H C 1.954 177.202 175.328 -0.134 0.000 1.073 31 H CA 3.171 59.127 56.048 -0.153 0.000 1.338 31 H CB 0.389 30.056 29.762 -0.158 0.000 1.389 31 H HN -0.847 7.193 8.280 -0.181 0.130 0.503 32 Q N -1.136 118.657 119.800 -0.013 0.000 2.344 32 Q HA -0.419 4.030 4.340 0.182 0.000 0.212 32 Q C 2.268 178.204 176.000 -0.107 0.000 0.991 32 Q CA 3.140 58.967 55.803 0.040 0.000 0.897 32 Q CB -0.314 28.494 28.738 0.117 0.000 0.915 32 Q HN 0.103 8.412 8.270 0.064 0.000 0.438 33 K N -1.864 118.450 120.400 -0.142 0.000 2.089 33 K HA -0.314 3.966 4.320 -0.066 0.000 0.210 33 K C 1.906 178.413 176.600 -0.155 0.000 1.048 33 K CA 2.664 58.882 56.287 -0.115 0.000 0.926 33 K CB -0.608 31.831 32.500 -0.101 0.000 0.714 33 K HN -0.563 7.442 8.250 -0.135 0.164 0.448 34 I N -7.681 112.708 120.570 -0.301 0.000 2.454 34 I HA -0.334 3.719 4.170 -0.195 0.000 0.254 34 I C 1.233 177.201 176.117 -0.248 0.000 1.156 34 I CA 2.634 63.745 61.300 -0.314 0.000 1.433 34 I CB -0.229 37.489 38.000 -0.469 0.000 1.082 34 I HN 0.017 7.873 8.210 -0.405 0.112 0.432 35 H N -2.177 116.822 119.070 -0.117 0.000 2.436 35 H HA 0.020 4.551 4.556 -0.043 0.000 0.294 35 H C 1.146 176.452 175.328 -0.037 0.000 1.048 35 H CA 1.594 57.609 56.048 -0.055 0.000 1.353 35 H CB 1.081 30.827 29.762 -0.026 0.000 1.414 35 H HN -0.134 7.792 8.280 -0.305 0.171 0.536 36 T N -0.348 114.247 114.554 0.067 0.000 3.281 36 T HA 0.054 4.428 4.350 0.040 0.000 0.359 36 T C -0.580 174.120 174.700 0.001 0.000 1.459 36 T CA -0.945 61.173 62.100 0.031 0.000 1.114 36 T CB -1.323 67.557 68.868 0.020 0.000 1.162 36 T HN -0.663 7.499 8.240 0.035 0.099 0.665 37 G N 5.753 114.554 108.800 0.003 0.000 4.918 37 G HA2 0.073 4.028 3.960 -0.008 0.000 0.220 37 G HA3 0.073 4.021 3.960 -0.021 0.000 0.220 37 G C -1.838 173.060 174.900 -0.004 0.000 2.090 37 G CA 0.227 45.322 45.100 -0.009 0.000 0.632 37 G HN -0.543 7.757 8.290 0.016 0.000 0.234 38 E N -0.043 120.159 120.200 0.004 0.000 2.266 38 E HA 0.268 4.619 4.350 0.002 0.000 0.268 38 E C -0.727 175.876 176.600 0.004 0.000 0.879 38 E CA -1.071 55.332 56.400 0.005 0.000 0.762 38 E CB 1.409 31.116 29.700 0.013 0.000 1.199 38 E HN -0.201 8.162 8.360 0.006 0.000 0.422 39 R N 3.672 124.173 120.500 0.002 0.000 2.410 39 R HA 0.328 4.669 4.340 0.001 0.000 0.288 39 R C -1.166 175.135 176.300 0.003 0.000 1.051 39 R CA -1.635 54.465 56.100 0.001 0.000 1.021 39 R CB -0.543 29.757 30.300 0.000 0.000 1.032 39 R HN 0.218 8.489 8.270 0.002 0.000 0.481 40 P HA 0.054 4.476 4.420 0.003 0.000 0.273 40 P C 0.149 177.450 177.300 0.002 0.000 1.250 40 P CA -0.750 62.352 63.100 0.002 0.000 0.793 40 P CB 0.879 32.580 31.700 0.002 0.000 1.011 41 S N -0.252 115.449 115.700 0.002 0.000 2.380 41 S HA -0.308 4.164 4.470 0.003 0.000 0.229 41 S C 0.664 175.265 174.600 0.002 0.000 1.050 41 S CA 1.992 60.193 58.200 0.002 0.000 1.100 41 S CB -0.031 63.170 63.200 0.002 0.000 0.984 41 S HN 0.400 8.711 8.310 0.003 0.000 0.434 42 G N -1.528 107.273 108.800 0.001 0.000 2.367 42 G HA2 0.052 4.013 3.960 0.001 0.000 0.272 42 G HA3 0.052 4.013 3.960 0.001 0.000 0.272 42 G C -2.963 171.937 174.900 0.001 0.000 1.271 42 G CA -0.305 44.796 45.100 0.001 0.000 0.893 42 G HN -0.398 7.893 8.290 0.001 0.000 0.485 43 P HA 0.035 4.455 4.420 0.000 0.000 0.230 43 P C -0.499 176.801 177.300 0.000 0.000 1.158 43 P CA 0.092 63.192 63.100 0.000 0.000 0.769 43 P CB 0.402 32.102 31.700 0.000 0.000 0.807 44 S N 0.215 115.915 115.700 0.001 0.000 3.448 44 S HA -0.220 4.250 4.470 0.001 0.000 0.408 44 S C 0.195 174.796 174.600 0.001 0.000 1.128 44 S CA 1.254 59.454 58.200 0.001 0.000 1.339 44 S CB 0.402 63.602 63.200 0.001 0.000 0.915 44 S HN -0.069 8.184 8.310 0.001 0.057 0.546 45 S N 4.425 120.125 115.700 0.000 0.000 2.882 45 S HA 0.133 4.603 4.470 0.000 0.000 0.258 45 S C -0.029 174.571 174.600 0.000 0.000 1.081 45 S CA 0.070 58.270 58.200 0.000 0.000 0.886 45 S CB 1.208 64.408 63.200 0.000 0.000 0.855 45 S HN -0.046 8.264 8.310 0.000 0.000 0.467 46 G N 0.000 108.800 108.800 0.000 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G CA 0.000 45.100 45.100 0.000 0.000 0.502 46 G HN 0.000 8.290 8.290 0.000 0.000 0.925