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 1s5l_1_J DATA FIRST_RESID 3 DATA SEQUENCE SEGGRIPLWI VATVAGMGVI VIVGLFFYGA YAGLGSSL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.582 174.600 -0.030 0.000 1.055 3 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 3 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 4 E N 1.396 121.593 120.200 -0.004 0.000 2.795 4 E HA 0.584 4.934 4.350 0.000 0.000 0.226 4 E C 1.027 177.643 176.600 0.026 0.000 1.088 4 E CA -0.079 56.342 56.400 0.035 0.000 0.812 4 E CB 0.236 29.978 29.700 0.070 0.000 1.328 4 E HN 0.612 nan 8.360 nan 0.000 0.410 5 G N 1.665 110.476 108.800 0.020 0.000 2.848 5 G HA2 0.273 4.233 3.960 0.000 0.000 0.208 5 G HA3 0.273 4.233 3.960 0.000 0.000 0.208 5 G C 1.005 175.917 174.900 0.021 0.000 1.152 5 G CA 0.144 45.253 45.100 0.015 0.000 0.789 5 G HN 0.912 nan 8.290 nan 0.000 0.531 6 G N -0.602 108.217 108.800 0.031 0.000 2.151 6 G HA2 -0.182 3.778 3.960 0.000 0.000 0.140 6 G HA3 -0.182 3.778 3.960 0.000 0.000 0.140 6 G C 0.358 175.279 174.900 0.035 0.000 1.020 6 G CA -0.525 44.594 45.100 0.032 0.000 0.688 6 G HN 0.536 nan 8.290 nan 0.000 0.500 7 R N 0.319 120.844 120.500 0.043 0.000 2.756 7 R HA 0.366 4.706 4.340 0.000 0.000 0.264 7 R C 1.464 177.796 176.300 0.054 0.000 1.026 7 R CA 0.370 56.497 56.100 0.045 0.000 1.121 7 R CB 0.453 30.783 30.300 0.051 0.000 0.999 7 R HN 0.596 nan 8.270 nan 0.000 0.449 8 I N 0.578 121.174 120.570 0.043 0.000 2.581 8 I HA 0.171 4.341 4.170 0.000 0.000 0.285 8 I C -1.970 174.182 176.117 0.057 0.000 1.129 8 I CA -2.044 59.278 61.300 0.037 0.000 1.397 8 I CB -0.137 37.878 38.000 0.025 0.000 1.399 8 I HN 0.257 nan 8.210 nan 0.000 0.537 9 P HA 0.201 nan 4.420 nan 0.000 0.267 9 P C 0.115 177.439 177.300 0.039 0.000 1.200 9 P CA -0.260 62.880 63.100 0.066 0.000 0.772 9 P CB 1.095 32.782 31.700 -0.021 0.000 0.855 10 L N 0.197 121.472 121.223 0.087 0.000 2.885 10 L HA 0.134 4.474 4.340 0.000 0.000 0.263 10 L C 1.587 178.498 176.870 0.068 0.000 1.033 10 L CA -0.013 54.866 54.840 0.064 0.000 1.051 10 L CB -0.357 41.762 42.059 0.100 0.000 1.860 10 L HN 0.547 nan 8.230 nan 0.000 0.544 11 W N 0.682 121.977 121.300 -0.007 0.000 3.077 11 W HA 0.115 4.775 4.660 -0.000 0.000 0.245 11 W C 1.196 177.709 176.519 -0.010 0.000 1.316 11 W CA 0.086 57.426 57.345 -0.008 0.000 1.537 11 W CB -0.310 29.146 29.460 -0.007 0.000 1.131 11 W HN 0.025 nan 8.180 nan 0.000 0.695 12 I N 0.834 120.937 120.570 -0.778 0.000 2.556 12 I HA -0.139 4.031 4.170 0.000 0.000 0.251 12 I C 2.491 178.394 176.117 -0.358 0.000 1.105 12 I CA 0.585 61.420 61.300 -0.776 0.000 1.436 12 I CB -1.184 36.435 38.000 -0.636 0.000 1.139 12 I HN -0.208 nan 8.210 nan 0.000 0.438 13 V N 1.888 121.670 119.914 -0.219 0.000 2.332 13 V HA -0.282 3.838 4.120 0.000 0.000 0.248 13 V C 2.833 178.863 176.094 -0.106 0.000 1.055 13 V CA 2.018 64.242 62.300 -0.127 0.000 1.038 13 V CB -1.071 30.709 31.823 -0.072 0.000 0.651 13 V HN 0.455 nan 8.190 nan 0.000 0.450 14 A N -0.875 121.893 122.820 -0.087 0.000 2.019 14 A HA -0.194 4.126 4.320 0.000 0.000 0.219 14 A C 2.327 179.871 177.584 -0.066 0.000 1.164 14 A CA 2.379 54.388 52.037 -0.045 0.000 0.644 14 A CB -0.598 18.408 19.000 0.011 0.000 0.805 14 A HN 0.536 nan 8.150 nan 0.000 0.449 15 T N -1.292 113.185 114.554 -0.128 0.000 3.031 15 T HA 0.052 4.402 4.350 0.000 0.000 0.254 15 T C 1.841 176.466 174.700 -0.126 0.000 1.060 15 T CA 0.841 62.865 62.100 -0.125 0.000 1.135 15 T CB -0.076 68.683 68.868 -0.181 0.000 0.896 15 T HN 0.120 nan 8.240 nan 0.000 0.472 16 V N 2.178 122.004 119.914 -0.148 0.000 2.214 16 V HA -0.213 3.907 4.120 0.000 0.000 0.245 16 V C 2.928 178.967 176.094 -0.092 0.000 1.047 16 V CA 2.144 64.371 62.300 -0.121 0.000 0.998 16 V CB -1.250 30.500 31.823 -0.121 0.000 0.633 16 V HN 0.520 nan 8.190 nan 0.000 0.446 17 A N 0.283 123.055 122.820 -0.080 0.000 1.865 17 A HA -0.168 4.152 4.320 0.000 0.000 0.217 17 A C 2.458 180.001 177.584 -0.067 0.000 1.191 17 A CA 2.313 54.309 52.037 -0.067 0.000 0.623 17 A CB -1.590 17.378 19.000 -0.054 0.000 0.826 17 A HN 0.617 nan 8.150 nan 0.000 0.444 18 G N -0.499 108.264 108.800 -0.061 0.000 2.556 18 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 18 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 18 G C 1.630 176.490 174.900 -0.066 0.000 1.156 18 G CA 1.637 46.703 45.100 -0.056 0.000 0.766 18 G HN 0.525 nan 8.290 nan 0.000 0.583 19 M N 0.545 120.103 119.600 -0.071 0.000 2.349 19 M HA 0.129 4.609 4.480 0.000 0.000 0.266 19 M C 2.830 179.078 176.300 -0.086 0.000 1.076 19 M CA 0.952 56.207 55.300 -0.075 0.000 1.126 19 M CB -0.176 32.380 32.600 -0.073 0.000 1.392 19 M HN 0.265 nan 8.290 nan 0.000 0.440 20 G N 0.456 109.205 108.800 -0.086 0.000 2.453 20 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 20 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 20 G C 1.475 176.307 174.900 -0.112 0.000 1.201 20 G CA 0.873 45.918 45.100 -0.092 0.000 0.784 20 G HN 0.272 nan 8.290 nan 0.000 0.545 21 V N 1.368 121.217 119.914 -0.108 0.000 2.317 21 V HA -0.242 3.878 4.120 0.000 0.000 0.251 21 V C 2.791 178.782 176.094 -0.171 0.000 1.065 21 V CA 1.761 63.982 62.300 -0.133 0.000 1.049 21 V CB -0.429 31.334 31.823 -0.101 0.000 0.651 21 V HN 0.416 nan 8.190 nan 0.000 0.450 22 I N -0.549 119.935 120.570 -0.144 0.000 2.335 22 I HA -0.218 3.952 4.170 0.000 0.000 0.251 22 I C 2.216 178.225 176.117 -0.179 0.000 1.129 22 I CA 1.206 62.411 61.300 -0.158 0.000 1.402 22 I CB -0.227 37.704 38.000 -0.115 0.000 1.069 22 I HN 0.197 nan 8.210 nan 0.000 0.424 23 V N 0.770 120.587 119.914 -0.163 0.000 2.591 23 V HA -0.178 3.942 4.120 0.000 0.000 0.249 23 V C 2.120 178.085 176.094 -0.216 0.000 1.053 23 V CA 1.353 63.558 62.300 -0.158 0.000 1.068 23 V CB -0.085 31.664 31.823 -0.123 0.000 0.689 23 V HN 0.308 nan 8.190 nan 0.000 0.462 24 I N -0.722 119.672 120.570 -0.294 0.000 2.277 24 I HA -0.131 4.039 4.170 0.000 0.000 0.243 24 I C 2.356 177.982 176.117 -0.819 0.000 1.094 24 I CA 0.937 61.941 61.300 -0.493 0.000 1.393 24 I CB -0.450 37.260 38.000 -0.484 0.000 1.078 24 I HN 0.096 nan 8.210 nan 0.000 0.417 25 V N 1.371 120.901 119.914 -0.639 0.000 2.255 25 V HA -0.244 3.876 4.120 0.000 0.000 0.247 25 V C 2.707 178.593 176.094 -0.347 0.000 1.051 25 V CA 2.308 64.291 62.300 -0.527 0.000 1.018 25 V CB -1.647 29.959 31.823 -0.361 0.000 0.641 25 V HN 0.584 nan 8.190 nan 0.000 0.445 26 G N 0.014 108.634 108.800 -0.301 0.000 2.547 26 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 26 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 26 G C 1.575 176.504 174.900 0.048 0.000 1.140 26 G CA 1.609 46.614 45.100 -0.159 0.000 0.760 26 G HN 0.430 nan 8.290 nan 0.000 0.583 27 L N 0.168 121.391 121.223 0.001 0.000 1.970 27 L HA 0.062 4.402 4.340 0.000 0.000 0.212 27 L C 2.682 179.811 176.870 0.431 0.000 1.071 27 L CA 1.703 56.643 54.840 0.165 0.000 0.751 27 L CB -0.851 41.257 42.059 0.082 0.000 0.889 27 L HN 0.355 nan 8.230 nan 0.000 0.432 28 F N -1.779 118.284 119.950 0.189 0.000 2.257 28 F HA -0.337 4.190 4.527 0.000 0.000 0.302 28 F C 1.903 177.986 175.800 0.472 0.000 1.056 28 F CA 0.313 58.475 58.000 0.269 0.000 1.353 28 F CB -0.305 38.828 39.000 0.222 0.000 1.064 28 F HN 0.209 nan 8.300 nan 0.000 0.520 29 F N -1.619 118.531 119.950 0.333 0.000 2.317 29 F HA -0.039 4.488 4.527 -0.000 0.000 0.290 29 F C 2.165 178.183 175.800 0.363 0.000 1.075 29 F CA 0.020 58.193 58.000 0.289 0.000 1.380 29 F CB -1.420 37.724 39.000 0.240 0.000 1.093 29 F HN -0.156 nan 8.300 nan 0.000 0.524 30 Y N 0.927 121.465 120.300 0.397 0.000 2.049 30 Y HA -0.160 4.390 4.550 0.000 0.000 0.277 30 Y C 2.698 178.772 175.900 0.291 0.000 1.143 30 Y CA 1.985 60.232 58.100 0.245 0.000 1.115 30 Y CB -0.954 37.583 38.460 0.128 0.000 0.975 30 Y HN 0.064 nan 8.280 nan 0.000 0.487 31 G N -0.523 108.547 108.800 0.451 0.000 2.550 31 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 31 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 31 G C 1.661 176.672 174.900 0.184 0.000 1.113 31 G CA 1.047 46.323 45.100 0.294 0.000 0.748 31 G HN 0.608 nan 8.290 nan 0.000 0.585 32 A N -1.053 121.877 122.820 0.184 0.000 2.239 32 A HA 0.276 4.596 4.320 0.000 0.000 0.209 32 A C 1.908 179.459 177.584 -0.054 0.000 1.171 32 A CA 0.858 52.910 52.037 0.025 0.000 0.768 32 A CB -0.295 18.667 19.000 -0.063 0.000 0.790 32 A HN 0.454 nan 8.150 nan 0.000 0.478 33 Y N -1.143 119.106 120.300 -0.084 0.000 2.441 33 Y HA 0.221 4.771 4.550 0.000 0.000 0.288 33 Y C 2.676 178.518 175.900 -0.097 0.000 1.118 33 Y CA 0.475 58.493 58.100 -0.137 0.000 1.215 33 Y CB -0.290 38.008 38.460 -0.270 0.000 1.118 33 Y HN 0.268 nan 8.280 nan 0.000 0.547 34 A N -0.199 122.681 122.820 0.101 0.000 2.076 34 A HA -0.109 4.211 4.320 0.000 0.000 0.220 34 A C 2.306 179.914 177.584 0.040 0.000 1.160 34 A CA 2.034 54.115 52.037 0.073 0.000 0.653 34 A CB -1.146 17.916 19.000 0.103 0.000 0.801 34 A HN 0.490 nan 8.150 nan 0.000 0.455 35 G N -1.224 107.587 108.800 0.018 0.000 2.742 35 G HA2 0.169 4.129 3.960 0.000 0.000 0.204 35 G HA3 0.169 4.129 3.960 0.000 0.000 0.204 35 G C 1.348 176.232 174.900 -0.026 0.000 1.126 35 G CA 0.360 45.458 45.100 -0.003 0.000 0.829 35 G HN 0.328 nan 8.290 nan 0.000 0.574 36 L N 1.473 122.663 121.223 -0.055 0.000 2.265 36 L HA 0.046 4.386 4.340 0.000 0.000 0.215 36 L C 2.920 179.752 176.870 -0.064 0.000 1.117 36 L CA 0.709 55.503 54.840 -0.077 0.000 0.782 36 L CB -0.313 41.668 42.059 -0.131 0.000 0.914 36 L HN 0.314 nan 8.230 nan 0.000 0.441 37 G N -1.512 107.261 108.800 -0.044 0.000 2.501 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 37 G C 1.521 176.416 174.900 -0.010 0.000 1.114 37 G CA 0.772 45.861 45.100 -0.018 0.000 0.757 37 G HN 0.298 nan 8.290 nan 0.000 0.559 38 S N 0.062 115.755 115.700 -0.011 0.000 2.575 38 S HA 0.229 4.699 4.470 0.000 0.000 0.237 38 S C 1.002 175.594 174.600 -0.014 0.000 0.975 38 S CA -0.150 58.045 58.200 -0.007 0.000 0.960 38 S CB -0.083 63.116 63.200 -0.002 0.000 0.822 38 S HN 0.461 nan 8.310 nan 0.000 0.472 39 S N 2.052 117.738 115.700 -0.023 0.000 2.488 39 S HA 0.597 5.067 4.470 0.000 0.000 0.278 39 S C -0.418 174.169 174.600 -0.022 0.000 1.259 39 S CA -0.442 57.742 58.200 -0.027 0.000 1.061 39 S CB 1.010 64.186 63.200 -0.039 0.000 0.910 39 S HN 0.345 nan 8.310 nan 0.000 0.491 40 L N 0.000 121.212 121.223 -0.018 0.000 0.000 40 L HA 0.000 4.340 4.340 0.000 0.000 0.000 40 L CA 0.000 54.831 54.840 -0.015 0.000 0.000 40 L CB 0.000 42.052 42.059 -0.012 0.000 0.000 40 L HN 0.000 nan 8.230 nan 0.000 0.000