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 2p4p_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXRRNEDSW LIDGATPLED VXRALNIHTF PRDENYETIG GFXXYXLRXI DATA SEQUENCE PXXTDFVLYD XYXFEIIDTE NFRIDQLXVS FRXD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.518 175.510 0.013 0.000 1.280 -1 N CA 0.000 53.063 53.050 0.022 0.000 0.885 -1 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 R N 1.471 121.960 120.500 -0.019 0.000 2.522 3 R HA 0.005 4.345 4.340 -0.000 0.000 0.284 3 R C -0.159 176.133 176.300 -0.014 0.000 1.032 3 R CA -0.109 55.982 56.100 -0.015 0.000 1.049 3 R CB 0.262 30.552 30.300 -0.017 0.000 0.956 3 R HN 0.470 nan 8.270 nan 0.000 0.422 4 N N 3.031 121.727 118.700 -0.007 0.000 2.400 4 N HA -0.023 4.717 4.740 -0.000 0.000 0.267 4 N C -1.071 174.438 175.510 -0.003 0.000 1.208 4 N CA 0.396 53.443 53.050 -0.004 0.000 0.951 4 N CB 0.436 38.923 38.487 0.000 0.000 1.227 4 N HN 0.458 nan 8.380 nan 0.000 0.488 5 E N 0.483 120.678 120.200 -0.007 0.000 2.378 5 E HA 0.223 4.573 4.350 -0.000 0.000 0.265 5 E C -0.899 175.692 176.600 -0.016 0.000 0.932 5 E CA -1.042 55.356 56.400 -0.004 0.000 0.795 5 E CB 1.012 30.711 29.700 -0.001 0.000 1.296 5 E HN 0.553 nan 8.360 nan 0.000 0.438 6 D N 1.062 121.448 120.400 -0.023 0.000 2.488 6 D HA 0.047 4.686 4.640 -0.000 0.000 0.238 6 D C -0.394 175.835 176.300 -0.117 0.000 1.138 6 D CA 0.160 54.129 54.000 -0.052 0.000 0.873 6 D CB 0.802 41.560 40.800 -0.071 0.000 1.183 6 D HN 0.373 nan 8.370 nan 0.000 0.458 7 S N 0.898 116.560 115.700 -0.062 0.000 2.588 7 S HA 0.594 5.063 4.470 -0.000 0.000 0.269 7 S C -1.751 172.931 174.600 0.138 0.000 1.157 7 S CA -1.120 57.027 58.200 -0.088 0.000 0.824 7 S CB 1.280 64.452 63.200 -0.047 0.000 1.126 7 S HN 0.535 nan 8.310 nan 0.000 0.464 8 W N 0.800 122.030 121.300 -0.117 0.000 2.736 8 W HA 0.673 5.333 4.660 -0.000 0.000 0.335 8 W C -0.938 175.540 176.519 -0.068 0.000 1.059 8 W CA -1.420 55.869 57.345 -0.094 0.000 1.226 8 W CB 1.680 31.070 29.460 -0.115 0.000 1.416 8 W HN 0.710 nan 8.180 nan 0.000 0.505 9 L N 5.238 126.562 121.223 0.169 0.000 2.275 9 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 9 L C -0.610 176.305 176.870 0.075 0.000 1.046 9 L CA -0.386 54.511 54.840 0.094 0.000 0.805 9 L CB 0.539 42.628 42.059 0.050 0.000 1.193 9 L HN 0.401 nan 8.230 nan 0.000 0.426 10 I N 3.610 124.232 120.570 0.087 0.000 2.730 10 I HA 0.353 4.522 4.170 -0.000 0.000 0.298 10 I C -1.100 175.051 176.117 0.058 0.000 1.089 10 I CA -0.782 60.560 61.300 0.071 0.000 1.041 10 I CB 1.975 40.050 38.000 0.124 0.000 1.235 10 I HN 0.594 nan 8.210 nan 0.000 0.423 11 D N 4.339 124.759 120.400 0.033 0.000 2.390 11 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 11 D C 1.140 177.463 176.300 0.040 0.000 1.144 11 D CA 0.403 54.419 54.000 0.026 0.000 0.880 11 D CB 1.961 42.767 40.800 0.009 0.000 1.182 11 D HN 0.722 nan 8.370 nan 0.000 0.451 12 G N 2.723 111.547 108.800 0.040 0.000 2.498 12 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 12 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 12 G C 1.121 176.046 174.900 0.041 0.000 1.119 12 G CA 0.736 45.864 45.100 0.047 0.000 0.766 12 G HN 0.591 nan 8.290 nan 0.000 0.552 13 A N -0.097 122.742 122.820 0.031 0.000 2.251 13 A HA 0.367 4.687 4.320 -0.000 0.000 0.209 13 A C 1.219 178.815 177.584 0.020 0.000 1.187 13 A CA 0.236 52.289 52.037 0.027 0.000 0.823 13 A CB -0.151 18.861 19.000 0.019 0.000 0.846 13 A HN 0.171 nan 8.150 nan 0.000 0.486 14 T N 3.410 117.976 114.554 0.019 0.000 2.902 14 T HA 0.272 4.621 4.350 -0.000 0.000 0.301 14 T C -2.526 172.176 174.700 0.003 0.000 1.012 14 T CA -0.404 61.701 62.100 0.008 0.000 1.151 14 T CB 0.396 69.271 68.868 0.013 0.000 0.946 14 T HN 0.124 nan 8.240 nan 0.000 0.542 15 P HA -0.023 nan 4.420 nan 0.000 0.263 15 P C 0.931 178.202 177.300 -0.049 0.000 1.175 15 P CA -0.238 62.851 63.100 -0.019 0.000 0.761 15 P CB 0.380 32.067 31.700 -0.022 0.000 0.794 16 L N 4.742 125.925 121.223 -0.066 0.000 2.013 16 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 16 L C 1.763 178.474 176.870 -0.265 0.000 1.073 16 L CA 2.188 56.936 54.840 -0.153 0.000 0.753 16 L CB -1.122 40.840 42.059 -0.161 0.000 0.890 16 L HN 0.260 nan 8.230 nan 0.000 0.432 17 E N -0.055 120.014 120.200 -0.219 0.000 2.110 17 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 17 E C 1.932 178.414 176.600 -0.197 0.000 0.988 17 E CA 1.355 57.600 56.400 -0.259 0.000 0.804 17 E CB -0.432 29.227 29.700 -0.068 0.000 0.745 17 E HN 0.545 nan 8.360 nan 0.000 0.458 18 D N -0.008 120.326 120.400 -0.111 0.000 2.117 18 D HA -0.081 4.558 4.640 -0.000 0.000 0.197 18 D C 0.739 177.002 176.300 -0.061 0.000 0.987 18 D CA 0.559 54.519 54.000 -0.068 0.000 0.829 18 D CB -0.194 40.580 40.800 -0.043 0.000 0.961 18 D HN -0.009 nan 8.370 nan 0.000 0.460 22 A N 1.585 124.425 122.820 0.033 0.000 2.019 22 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 22 A C 1.692 179.383 177.584 0.178 0.000 1.164 22 A CA 1.141 53.265 52.037 0.145 0.000 0.644 22 A CB -0.311 18.808 19.000 0.199 0.000 0.805 22 A HN 0.304 nan 8.150 nan 0.000 0.449 23 L N -1.489 119.751 121.223 0.029 0.000 2.607 23 L HA 0.130 4.469 4.340 -0.000 0.000 0.228 23 L C 0.731 177.634 176.870 0.054 0.000 1.123 23 L CA 0.194 54.965 54.840 -0.114 0.000 0.890 23 L CB -0.207 41.605 42.059 -0.412 0.000 1.103 23 L HN 0.503 nan 8.230 nan 0.000 0.468 24 N N 1.088 119.804 118.700 0.027 0.000 2.754 24 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 24 N C -0.423 175.066 175.510 -0.035 0.000 1.093 24 N CA 0.434 53.488 53.050 0.006 0.000 0.699 24 N CB -1.275 37.307 38.487 0.158 0.000 1.016 24 N HN 0.325 nan 8.380 nan 0.000 0.552 25 I N 0.509 121.046 120.570 -0.056 0.000 2.325 25 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 25 I C 1.231 177.367 176.117 0.032 0.000 1.019 25 I CA -0.497 60.861 61.300 0.097 0.000 1.302 25 I CB 0.935 39.080 38.000 0.242 0.000 1.401 25 I HN 0.225 nan 8.210 nan 0.000 0.485 26 H N 3.473 122.744 119.070 0.334 0.000 2.755 26 H HA 0.215 4.770 4.556 -0.000 0.000 0.273 26 H C -0.166 175.271 175.328 0.182 0.000 1.055 26 H CA 0.188 56.411 56.048 0.291 0.000 1.191 26 H CB 0.918 30.777 29.762 0.162 0.000 1.536 26 H HN 0.427 nan 8.280 nan 0.000 0.529 27 T N 3.111 117.863 114.554 0.331 0.000 2.864 27 T HA 0.418 4.767 4.350 -0.000 0.000 0.310 27 T C -0.763 174.157 174.700 0.366 0.000 1.040 27 T CA -0.535 61.673 62.100 0.181 0.000 0.977 27 T CB 0.084 69.041 68.868 0.148 0.000 0.976 27 T HN 0.186 nan 8.240 nan 0.000 0.459 28 F N 1.011 121.050 119.950 0.149 0.000 2.741 28 F HA 0.704 5.230 4.527 -0.001 0.000 0.311 28 F C -3.282 172.499 175.800 -0.031 0.000 1.149 28 F CA -2.984 55.059 58.000 0.072 0.000 0.930 28 F CB -0.063 38.897 39.000 -0.067 0.000 1.312 28 F HN 0.093 nan 8.300 nan 0.000 0.450 29 P HA 0.247 nan 4.420 nan 0.000 0.263 29 P C -0.126 177.181 177.300 0.012 0.000 1.195 29 P CA -0.229 62.873 63.100 0.004 0.000 0.762 29 P CB 0.550 32.259 31.700 0.015 0.000 0.799 30 R N 2.294 122.756 120.500 -0.064 0.000 2.437 30 R HA 0.034 4.374 4.340 -0.000 0.000 0.257 30 R C 0.885 177.171 176.300 -0.023 0.000 0.927 30 R CA 0.293 56.359 56.100 -0.056 0.000 1.078 30 R CB -0.142 30.078 30.300 -0.135 0.000 1.161 30 R HN 0.575 nan 8.270 nan 0.000 0.529 31 D N 1.174 121.558 120.400 -0.027 0.000 2.310 31 D HA -0.171 4.468 4.640 -0.000 0.000 0.212 31 D C 0.027 176.296 176.300 -0.052 0.000 0.965 31 D CA 0.238 54.213 54.000 -0.041 0.000 0.879 31 D CB 0.049 40.818 40.800 -0.053 0.000 0.921 31 D HN 0.189 nan 8.370 nan 0.000 0.510 32 E N -0.660 119.518 120.200 -0.037 0.000 3.070 32 E HA -0.196 4.154 4.350 -0.000 0.000 0.285 32 E C 0.580 177.108 176.600 -0.119 0.000 0.972 32 E CA 0.375 56.748 56.400 -0.045 0.000 0.915 32 E CB -1.105 28.578 29.700 -0.029 0.000 1.466 32 E HN 0.260 nan 8.360 nan 0.000 0.432 33 N N -0.605 117.966 118.700 -0.216 0.000 2.309 33 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 33 N C -0.127 174.960 175.510 -0.705 0.000 1.018 33 N CA 1.254 54.018 53.050 -0.477 0.000 0.876 33 N CB 0.118 38.226 38.487 -0.632 0.000 0.972 33 N HN 0.250 nan 8.380 nan 0.000 0.434 34 Y N 0.653 120.939 120.300 -0.023 0.000 2.447 34 Y HA 0.291 4.841 4.550 -0.000 0.000 0.325 34 Y C 0.969 176.874 175.900 0.008 0.000 0.976 34 Y CA -0.835 57.274 58.100 0.015 0.000 1.280 34 Y CB 1.077 39.583 38.460 0.076 0.000 1.104 34 Y HN -0.153 nan 8.280 nan 0.000 0.486 35 E N 1.015 121.274 120.200 0.097 0.000 2.274 35 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 35 E C 0.582 177.211 176.600 0.049 0.000 0.996 35 E CA 0.946 57.374 56.400 0.047 0.000 0.840 35 E CB 0.271 29.985 29.700 0.024 0.000 0.772 35 E HN 0.638 nan 8.360 nan 0.000 0.491 36 T N -2.214 112.393 114.554 0.088 0.000 2.924 36 T HA 0.319 4.669 4.350 -0.000 0.000 0.291 36 T C 0.958 175.704 174.700 0.077 0.000 1.045 36 T CA -0.840 61.297 62.100 0.061 0.000 1.015 36 T CB 1.811 70.715 68.868 0.059 0.000 1.103 36 T HN -0.161 nan 8.240 nan 0.000 0.496 37 I N 2.081 122.676 120.570 0.043 0.000 2.208 37 I HA 0.077 4.247 4.170 -0.000 0.000 0.245 37 I C 2.335 178.490 176.117 0.062 0.000 1.097 37 I CA 2.254 63.582 61.300 0.046 0.000 1.363 37 I CB -0.951 37.074 38.000 0.042 0.000 1.051 37 I HN 0.936 nan 8.210 nan 0.000 0.413 38 G N -0.532 108.302 108.800 0.056 0.000 2.408 38 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.217 38 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.217 38 G C 1.691 176.606 174.900 0.025 0.000 1.150 38 G CA 0.561 45.684 45.100 0.038 0.000 0.776 38 G HN 0.578 nan 8.290 nan 0.000 0.542 39 G N 0.494 109.339 108.800 0.075 0.000 2.421 39 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 39 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 39 G C 0.828 175.694 174.900 -0.058 0.000 1.171 39 G CA 0.394 45.558 45.100 0.107 0.000 0.775 39 G HN 0.336 nan 8.290 nan 0.000 0.543 53 D N 2.390 122.859 120.400 0.114 0.000 2.419 53 D HA 0.536 5.176 4.640 -0.000 0.000 0.236 53 D C -0.070 176.337 176.300 0.179 0.000 1.165 53 D CA 0.507 54.550 54.000 0.072 0.000 0.882 53 D CB 0.407 41.197 40.800 -0.017 0.000 1.201 53 D HN 0.621 nan 8.370 nan 0.000 0.443 54 F N -1.539 118.428 119.950 0.029 0.000 2.631 54 F HA 0.641 5.168 4.527 -0.001 0.000 0.308 54 F C -1.527 174.309 175.800 0.060 0.000 1.097 54 F CA -1.187 56.851 58.000 0.063 0.000 0.952 54 F CB 0.896 39.939 39.000 0.072 0.000 1.307 54 F HN 0.041 nan 8.300 nan 0.000 0.450 55 V N 3.336 123.426 119.914 0.293 0.000 2.495 55 V HA 0.463 4.582 4.120 -0.000 0.000 0.298 55 V C -0.358 176.029 176.094 0.487 0.000 1.031 55 V CA -0.823 61.595 62.300 0.197 0.000 0.871 55 V CB 1.791 33.630 31.823 0.027 0.000 0.988 55 V HN 0.757 nan 8.190 nan 0.000 0.432 56 L N 5.198 126.671 121.223 0.416 0.000 2.264 56 L HA 0.562 4.901 4.340 -0.000 0.000 0.289 56 L C -1.115 176.036 176.870 0.469 0.000 1.044 56 L CA -0.407 54.695 54.840 0.437 0.000 0.807 56 L CB 0.788 43.044 42.059 0.329 0.000 1.192 56 L HN 0.646 nan 8.230 nan 0.000 0.425 57 Y N 2.765 123.333 120.300 0.447 0.000 2.441 57 Y HA 0.321 4.870 4.550 -0.000 0.000 0.334 57 Y C -0.072 176.106 175.900 0.463 0.000 1.061 57 Y CA -0.747 57.602 58.100 0.414 0.000 1.032 57 Y CB 1.545 40.248 38.460 0.404 0.000 1.266 57 Y HN 0.793 nan 8.280 nan 0.000 0.441 63 E N 4.242 124.588 120.200 0.244 0.000 2.158 63 E HA 0.595 4.944 4.350 -0.000 0.000 0.271 63 E C -0.703 175.992 176.600 0.158 0.000 0.911 63 E CA -0.699 55.827 56.400 0.210 0.000 0.767 63 E CB 1.253 31.027 29.700 0.122 0.000 1.120 63 E HN 0.595 nan 8.360 nan 0.000 0.405 64 I N 6.205 126.860 120.570 0.141 0.000 2.587 64 I HA -0.094 4.076 4.170 -0.000 0.000 0.284 64 I C 1.036 177.197 176.117 0.074 0.000 1.134 64 I CA -0.198 61.158 61.300 0.093 0.000 1.410 64 I CB 0.402 38.442 38.000 0.067 0.000 1.392 64 I HN 0.699 nan 8.210 nan 0.000 0.545 65 I N 4.406 125.012 120.570 0.061 0.000 2.494 65 I HA 0.024 4.194 4.170 -0.000 0.000 0.250 65 I C 0.807 176.943 176.117 0.031 0.000 1.112 65 I CA 1.341 62.668 61.300 0.044 0.000 1.438 65 I CB -0.718 37.306 38.000 0.039 0.000 1.111 65 I HN 0.664 nan 8.210 nan 0.000 0.431 66 D N -0.082 120.333 120.400 0.026 0.000 2.654 66 D HA 0.165 4.805 4.640 -0.000 0.000 0.231 66 D C -0.657 175.646 176.300 0.006 0.000 1.239 66 D CA -0.340 53.667 54.000 0.012 0.000 0.790 66 D CB 2.518 43.319 40.800 0.002 0.000 1.480 66 D HN 0.030 nan 8.370 nan 0.000 0.442 67 T N -1.761 112.789 114.554 -0.007 0.000 2.925 67 T HA 0.704 5.053 4.350 -0.000 0.000 0.285 67 T C -0.344 174.317 174.700 -0.066 0.000 1.021 67 T CA -0.658 61.429 62.100 -0.022 0.000 1.042 67 T CB 1.888 70.751 68.868 -0.008 0.000 1.037 67 T HN 0.689 nan 8.240 nan 0.000 0.481 68 E N 1.116 121.260 120.200 -0.094 0.000 2.352 68 E HA 0.438 4.788 4.350 -0.000 0.000 0.280 68 E C -0.751 175.721 176.600 -0.214 0.000 0.930 68 E CA -1.195 55.108 56.400 -0.162 0.000 0.765 68 E CB 0.793 30.429 29.700 -0.107 0.000 1.219 68 E HN 0.447 nan 8.360 nan 0.000 0.434 69 N N 1.823 120.280 118.700 -0.406 0.000 2.735 69 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 69 N C -0.736 174.618 175.510 -0.260 0.000 1.083 69 N CA 1.370 54.172 53.050 -0.414 0.000 0.703 69 N CB -1.321 37.087 38.487 -0.132 0.000 1.005 69 N HN 0.761 nan 8.380 nan 0.000 0.550 70 F N -3.299 116.658 119.950 0.012 0.000 3.057 70 F HA -0.329 4.198 4.527 -0.001 0.000 0.287 70 F C 0.868 176.677 175.800 0.015 0.000 0.834 70 F CA 0.789 58.796 58.000 0.012 0.000 1.147 70 F CB -1.351 37.657 39.000 0.012 0.000 1.245 70 F HN 0.166 nan 8.300 nan 0.000 0.509 71 R N -0.035 120.510 120.500 0.076 0.000 2.867 71 R HA 0.676 5.016 4.340 -0.000 0.000 0.268 71 R C -0.067 176.251 176.300 0.030 0.000 1.014 71 R CA -1.186 54.951 56.100 0.062 0.000 0.946 71 R CB 1.105 31.436 30.300 0.053 0.000 1.208 71 R HN 0.131 nan 8.270 nan 0.000 0.477 72 I N 1.843 122.434 120.570 0.034 0.000 2.436 72 I HA -0.071 4.099 4.170 -0.000 0.000 0.289 72 I C 1.251 177.383 176.117 0.025 0.000 1.083 72 I CA 0.348 61.665 61.300 0.028 0.000 1.372 72 I CB 0.492 38.512 38.000 0.033 0.000 1.408 72 I HN 0.597 nan 8.210 nan 0.000 0.516 73 D N 5.099 125.508 120.400 0.015 0.000 2.202 73 D HA -0.014 4.626 4.640 -0.000 0.000 0.214 73 D C 0.291 176.603 176.300 0.020 0.000 0.967 73 D CA 1.411 55.416 54.000 0.009 0.000 0.871 73 D CB 0.512 41.306 40.800 -0.009 0.000 1.020 73 D HN 0.554 nan 8.370 nan 0.000 0.474 74 Q N -0.538 119.278 119.800 0.027 0.000 2.372 74 Q HA 0.585 4.925 4.340 -0.000 0.000 0.273 74 Q C -0.990 175.044 176.000 0.058 0.000 1.078 74 Q CA -0.912 54.914 55.803 0.039 0.000 0.806 74 Q CB 2.847 31.602 28.738 0.029 0.000 1.332 74 Q HN 0.239 nan 8.270 nan 0.000 0.435 78 S N 2.656 118.177 115.700 -0.297 0.000 2.671 78 S HA 0.888 5.358 4.470 -0.000 0.000 0.277 78 S C -1.021 173.525 174.600 -0.090 0.000 1.165 78 S CA -0.790 57.274 58.200 -0.226 0.000 0.822 78 S CB 1.796 64.919 63.200 -0.128 0.000 1.150 78 S HN 0.432 nan 8.310 nan 0.000 0.479 79 F N 2.752 122.649 119.950 -0.087 0.000 2.518 79 F HA 0.366 4.892 4.527 -0.000 0.000 0.359 79 F C 1.613 177.328 175.800 -0.141 0.000 1.118 79 F CA -0.767 57.148 58.000 -0.143 0.000 1.287 79 F CB 0.593 39.498 39.000 -0.159 0.000 1.132 79 F HN 0.739 nan 8.300 nan 0.000 0.587 82 D N 0.000 120.377 120.400 -0.039 0.000 6.856 82 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 82 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 82 D CB 0.000 40.803 40.800 0.006 0.000 0.688 82 D HN 0.000 nan 8.370 nan 0.000 0.683