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 1w5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKGYHIC NELARIKKLL GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.293 120.895 119.600 0.003 0.000 2.213 2 M HA 0.022 4.502 4.480 0.000 0.000 0.263 2 M C 1.625 177.927 176.300 0.004 0.000 1.062 2 M CA 1.492 56.795 55.300 0.004 0.000 1.105 2 M CB -0.520 32.082 32.600 0.003 0.000 1.385 2 M HN 0.013 nan 8.290 nan 0.000 0.417 3 K N -0.276 120.126 120.400 0.004 0.000 2.116 3 K HA -0.085 4.235 4.320 0.000 0.000 0.203 3 K C 1.963 178.566 176.600 0.005 0.000 1.052 3 K CA 0.745 57.034 56.287 0.004 0.000 0.952 3 K CB -0.088 32.414 32.500 0.003 0.000 0.729 3 K HN 0.308 nan 8.250 nan 0.000 0.446 4 Q N 0.900 120.702 119.800 0.004 0.000 2.084 4 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 4 Q C 2.106 178.109 176.000 0.005 0.000 0.978 4 Q CA 1.167 56.973 55.803 0.004 0.000 0.844 4 Q CB -0.086 28.654 28.738 0.003 0.000 0.898 4 Q HN 0.340 nan 8.270 nan 0.000 0.426 5 I N 0.257 120.830 120.570 0.005 0.000 2.163 5 I HA -0.234 3.936 4.170 0.000 0.000 0.240 5 I C 2.484 178.606 176.117 0.007 0.000 1.081 5 I CA 1.129 62.433 61.300 0.006 0.000 1.353 5 I CB -0.333 37.670 38.000 0.005 0.000 1.054 5 I HN 0.275 nan 8.210 nan 0.000 0.407 6 E N 1.139 121.343 120.200 0.008 0.000 2.070 6 E HA -0.296 4.054 4.350 0.000 0.000 0.197 6 E C 1.689 178.296 176.600 0.011 0.000 1.004 6 E CA 1.899 58.305 56.400 0.010 0.000 0.805 6 E CB 0.056 29.761 29.700 0.009 0.000 0.744 6 E HN 0.383 nan 8.360 nan 0.000 0.451 7 D N 0.268 120.674 120.400 0.010 0.000 2.123 7 D HA -0.166 4.474 4.640 0.000 0.000 0.196 7 D C 1.840 178.147 176.300 0.012 0.000 0.992 7 D CA 0.997 55.003 54.000 0.010 0.000 0.833 7 D CB -0.082 40.722 40.800 0.007 0.000 0.954 7 D HN 0.072 nan 8.370 nan 0.000 0.455 8 K N 0.260 120.666 120.400 0.010 0.000 2.155 8 K HA 0.018 4.338 4.320 0.000 0.000 0.203 8 K C 2.329 178.937 176.600 0.014 0.000 1.052 8 K CA 0.147 56.441 56.287 0.011 0.000 0.948 8 K CB -0.293 32.213 32.500 0.009 0.000 0.728 8 K HN 0.268 nan 8.250 nan 0.000 0.448 9 L N 0.656 121.888 121.223 0.014 0.000 2.046 9 L HA -0.180 4.160 4.340 0.000 0.000 0.208 9 L C 2.221 179.106 176.870 0.026 0.000 1.077 9 L CA 1.339 56.189 54.840 0.017 0.000 0.747 9 L CB -0.408 41.659 42.059 0.014 0.000 0.896 9 L HN 0.222 nan 8.230 nan 0.000 0.432 10 E N -0.132 120.085 120.200 0.029 0.000 2.118 10 E HA -0.277 4.073 4.350 0.000 0.000 0.195 10 E C 2.090 178.718 176.600 0.047 0.000 0.992 10 E CA 1.334 57.758 56.400 0.041 0.000 0.804 10 E CB 0.037 29.756 29.700 0.031 0.000 0.741 10 E HN 0.431 nan 8.360 nan 0.000 0.458 11 E N 0.535 120.755 120.200 0.033 0.000 2.046 11 E HA -0.163 4.187 4.350 0.000 0.000 0.190 11 E C 2.059 178.682 176.600 0.038 0.000 0.982 11 E CA 0.659 57.079 56.400 0.032 0.000 0.800 11 E CB 0.023 29.735 29.700 0.020 0.000 0.756 11 E HN 0.193 nan 8.360 nan 0.000 0.449 12 I N 1.204 121.792 120.570 0.030 0.000 2.208 12 I HA -0.306 3.864 4.170 0.000 0.000 0.245 12 I C 2.546 178.682 176.117 0.032 0.000 1.097 12 I CA 0.888 62.204 61.300 0.026 0.000 1.363 12 I CB -0.195 37.813 38.000 0.014 0.000 1.051 12 I HN 0.268 nan 8.210 nan 0.000 0.413 13 L N -0.271 120.978 121.223 0.042 0.000 2.042 13 L HA -0.265 4.075 4.340 0.000 0.000 0.210 13 L C 2.703 179.648 176.870 0.124 0.000 1.076 13 L CA 1.594 56.464 54.840 0.050 0.000 0.749 13 L CB -0.236 41.878 42.059 0.091 0.000 0.893 13 L HN 0.256 nan 8.230 nan 0.000 0.432 14 S N -0.749 115.047 115.700 0.160 0.000 2.383 14 S HA -0.174 4.297 4.470 0.000 0.000 0.227 14 S C 2.034 176.743 174.600 0.182 0.000 1.026 14 S CA 1.025 59.347 58.200 0.204 0.000 0.981 14 S CB -0.036 63.227 63.200 0.106 0.000 0.818 14 S HN 0.249 nan 8.310 nan 0.000 0.472 15 K N 0.761 121.230 120.400 0.116 0.000 2.097 15 K HA -0.010 4.310 4.320 0.000 0.000 0.206 15 K C 2.129 178.798 176.600 0.115 0.000 1.049 15 K CA 1.267 57.626 56.287 0.120 0.000 0.933 15 K CB -1.179 31.366 32.500 0.074 0.000 0.717 15 K HN 0.478 nan 8.250 nan 0.000 0.442 16 G N -0.433 108.395 108.800 0.047 0.000 2.402 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 16 G C 1.429 176.303 174.900 -0.044 0.000 1.162 16 G CA 0.503 45.578 45.100 -0.041 0.000 0.777 16 G HN 0.222 nan 8.290 nan 0.000 0.539 17 Y N 0.176 120.505 120.300 0.048 0.000 2.165 17 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 17 Y C 2.698 178.648 175.900 0.084 0.000 1.155 17 Y CA 1.486 59.617 58.100 0.052 0.000 1.164 17 Y CB -0.698 37.792 38.460 0.050 0.000 0.978 17 Y HN 0.388 nan 8.280 nan 0.000 0.513 18 H N -0.223 118.942 119.070 0.159 0.000 2.353 18 H HA -0.134 4.423 4.556 0.000 0.000 0.300 18 H C 2.073 177.434 175.328 0.055 0.000 1.090 18 H CA 1.974 58.075 56.048 0.087 0.000 1.327 18 H CB -0.496 29.302 29.762 0.060 0.000 1.383 18 H HN 0.304 nan 8.280 nan 0.000 0.508 19 I N -0.863 119.693 120.570 -0.025 0.000 2.208 19 I HA -0.351 3.819 4.170 0.000 0.000 0.245 19 I C 2.522 178.587 176.117 -0.087 0.000 1.097 19 I CA 1.130 62.370 61.300 -0.100 0.000 1.363 19 I CB -0.357 37.621 38.000 -0.037 0.000 1.051 19 I HN 0.362 nan 8.210 nan 0.000 0.413 20 C N 0.623 119.903 119.300 -0.034 0.000 2.422 20 C HA -0.133 4.327 4.460 0.000 0.000 0.279 20 C C 2.603 177.586 174.990 -0.012 0.000 1.305 20 C CA 0.882 59.890 59.018 -0.016 0.000 1.757 20 C CB -1.438 26.309 27.740 0.011 0.000 1.962 20 C HN 0.544 nan 8.230 nan 0.000 0.499 21 N N 0.776 119.469 118.700 -0.012 0.000 2.188 21 N HA -0.086 4.654 4.740 0.000 0.000 0.184 21 N C 1.680 177.145 175.510 -0.074 0.000 1.018 21 N CA 1.058 54.098 53.050 -0.017 0.000 0.858 21 N CB -0.431 38.070 38.487 0.025 0.000 0.989 21 N HN 0.612 nan 8.380 nan 0.000 0.426 22 E N 0.556 120.656 120.200 -0.167 0.000 2.051 22 E HA -0.104 4.246 4.350 0.000 0.000 0.192 22 E C 1.947 178.499 176.600 -0.080 0.000 0.991 22 E CA 0.661 56.970 56.400 -0.152 0.000 0.799 22 E CB -0.139 29.432 29.700 -0.216 0.000 0.748 22 E HN 0.287 nan 8.360 nan 0.000 0.449 23 L N 0.492 121.674 121.223 -0.068 0.000 2.083 23 L HA -0.186 4.154 4.340 0.000 0.000 0.209 23 L C 2.559 179.413 176.870 -0.027 0.000 1.083 23 L CA 0.830 55.645 54.840 -0.041 0.000 0.752 23 L CB -0.439 41.599 42.059 -0.036 0.000 0.899 23 L HN 0.163 nan 8.230 nan 0.000 0.433 24 A N 0.237 123.045 122.820 -0.022 0.000 1.877 24 A HA -0.250 4.070 4.320 0.000 0.000 0.216 24 A C 2.331 179.909 177.584 -0.010 0.000 1.186 24 A CA 1.756 53.787 52.037 -0.010 0.000 0.620 24 A CB -0.475 18.525 19.000 0.000 0.000 0.822 24 A HN 0.270 nan 8.150 nan 0.000 0.443 25 R N -0.621 119.870 120.500 -0.015 0.000 2.091 25 R HA -0.024 4.316 4.340 0.000 0.000 0.238 25 R C 1.956 178.249 176.300 -0.013 0.000 1.136 25 R CA 1.670 57.763 56.100 -0.012 0.000 0.959 25 R CB -0.446 29.845 30.300 -0.015 0.000 0.856 25 R HN 0.615 nan 8.270 nan 0.000 0.437 26 I N 0.548 121.107 120.570 -0.019 0.000 2.353 26 I HA -0.256 3.914 4.170 0.000 0.000 0.248 26 I C 2.003 178.113 176.117 -0.012 0.000 1.119 26 I CA 1.209 62.499 61.300 -0.017 0.000 1.417 26 I CB -0.112 37.875 38.000 -0.022 0.000 1.078 26 I HN 0.124 nan 8.210 nan 0.000 0.421 27 K N 0.879 121.272 120.400 -0.012 0.000 2.002 27 K HA -0.205 4.115 4.320 0.000 0.000 0.209 27 K C 2.143 178.739 176.600 -0.006 0.000 1.048 27 K CA 1.408 57.690 56.287 -0.009 0.000 0.930 27 K CB -0.218 32.278 32.500 -0.008 0.000 0.714 27 K HN 0.247 nan 8.250 nan 0.000 0.438 28 K N 1.015 121.412 120.400 -0.005 0.000 2.063 28 K HA -0.105 4.215 4.320 0.000 0.000 0.208 28 K C 2.191 178.789 176.600 -0.003 0.000 1.048 28 K CA 1.129 57.414 56.287 -0.003 0.000 0.928 28 K CB -0.176 32.323 32.500 -0.002 0.000 0.713 28 K HN 0.088 nan 8.250 nan 0.000 0.442 29 L N 0.703 121.924 121.223 -0.004 0.000 2.079 29 L HA -0.193 4.147 4.340 0.000 0.000 0.210 29 L C 1.978 178.846 176.870 -0.003 0.000 1.081 29 L CA 1.069 55.907 54.840 -0.003 0.000 0.752 29 L CB -0.327 41.730 42.059 -0.004 0.000 0.896 29 L HN 0.225 nan 8.230 nan 0.000 0.433 30 L N -0.890 120.330 121.223 -0.004 0.000 2.599 30 L HA 0.082 4.422 4.340 0.000 0.000 0.230 30 L C 1.657 178.526 176.870 -0.003 0.000 1.141 30 L CA 0.615 55.452 54.840 -0.004 0.000 0.877 30 L CB -0.322 41.734 42.059 -0.005 0.000 1.009 30 L HN 0.500 nan 8.230 nan 0.000 0.447 31 G N -0.390 108.409 108.800 -0.003 0.000 2.358 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 31 G C 0.336 175.235 174.900 -0.002 0.000 1.073 31 G CA 0.008 45.107 45.100 -0.002 0.000 0.635 31 G HN 0.439 nan 8.290 nan 0.000 0.509 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000