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 2zt9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MAILTLGWVS LLVVFTWSIA MVVWGRNGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 A N 0.785 123.622 122.820 0.028 0.000 1.898 2 A HA -0.048 4.272 4.320 0.000 0.000 0.216 2 A C 1.980 179.585 177.584 0.035 0.000 1.181 2 A CA 1.726 53.780 52.037 0.029 0.000 0.620 2 A CB -0.459 18.552 19.000 0.019 0.000 0.819 2 A HN 0.338 nan 8.150 nan 0.000 0.442 3 I N 0.041 120.627 120.570 0.026 0.000 2.264 3 I HA -0.244 3.926 4.170 0.000 0.000 0.248 3 I C 2.143 178.280 176.117 0.034 0.000 1.111 3 I CA 1.288 62.600 61.300 0.020 0.000 1.382 3 I CB -0.100 37.905 38.000 0.008 0.000 1.060 3 I HN 0.344 nan 8.210 nan 0.000 0.418 4 L N -0.688 120.569 121.223 0.057 0.000 2.131 4 L HA -0.203 4.137 4.340 0.000 0.000 0.210 4 L C 2.325 179.307 176.870 0.188 0.000 1.092 4 L CA 1.719 56.623 54.840 0.106 0.000 0.759 4 L CB -1.032 41.098 42.059 0.119 0.000 0.903 4 L HN 0.255 nan 8.230 nan 0.000 0.435 5 T N -0.046 114.593 114.554 0.141 0.000 2.851 5 T HA -0.034 4.316 4.350 0.000 0.000 0.262 5 T C 1.978 176.764 174.700 0.143 0.000 1.043 5 T CA 0.758 62.954 62.100 0.160 0.000 1.140 5 T CB -0.095 68.828 68.868 0.092 0.000 0.872 5 T HN 0.162 nan 8.240 nan 0.000 0.446 6 L N 0.901 122.173 121.223 0.081 0.000 2.191 6 L HA -0.009 4.331 4.340 0.000 0.000 0.212 6 L C 2.849 179.741 176.870 0.036 0.000 1.103 6 L CA 1.093 55.964 54.840 0.051 0.000 0.769 6 L CB -0.872 41.200 42.059 0.022 0.000 0.908 6 L HN 0.339 nan 8.230 nan 0.000 0.438 7 G N -0.451 108.358 108.800 0.016 0.000 2.453 7 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 7 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 7 G C 1.134 175.956 174.900 -0.130 0.000 1.201 7 G CA 0.557 45.600 45.100 -0.095 0.000 0.784 7 G HN 0.356 nan 8.290 nan 0.000 0.545 8 W N 0.398 121.699 121.300 0.001 0.000 2.342 8 W HA -0.039 4.621 4.660 0.000 0.000 0.297 8 W C 2.755 179.280 176.519 0.010 0.000 1.213 8 W CA 0.759 58.105 57.345 0.002 0.000 1.251 8 W CB -0.535 28.924 29.460 -0.001 0.000 1.136 8 W HN 0.030 nan 8.180 nan 0.000 0.526 9 V N 0.645 120.688 119.914 0.215 0.000 2.332 9 V HA -0.366 3.754 4.120 0.000 0.000 0.248 9 V C 2.453 178.605 176.094 0.097 0.000 1.055 9 V CA 2.374 64.756 62.300 0.137 0.000 1.038 9 V CB -1.365 30.512 31.823 0.090 0.000 0.651 9 V HN 0.346 nan 8.190 nan 0.000 0.450 10 S N 0.313 116.044 115.700 0.052 0.000 2.399 10 S HA -0.205 4.266 4.470 0.000 0.000 0.231 10 S C 1.955 176.583 174.600 0.047 0.000 1.022 10 S CA 1.661 59.876 58.200 0.024 0.000 0.983 10 S CB -0.630 62.559 63.200 -0.018 0.000 0.803 10 S HN 0.418 nan 8.310 nan 0.000 0.480 11 L N 1.906 123.155 121.223 0.042 0.000 1.989 11 L HA 0.050 4.390 4.340 0.000 0.000 0.211 11 L C 2.276 179.238 176.870 0.153 0.000 1.071 11 L CA 1.719 56.599 54.840 0.067 0.000 0.749 11 L CB -0.864 41.220 42.059 0.042 0.000 0.890 11 L HN 0.392 nan 8.230 nan 0.000 0.431 12 L N -1.654 119.674 121.223 0.176 0.000 2.131 12 L HA -0.164 4.176 4.340 0.000 0.000 0.210 12 L C 2.404 179.411 176.870 0.229 0.000 1.092 12 L CA 0.746 55.716 54.840 0.216 0.000 0.759 12 L CB -0.757 41.410 42.059 0.182 0.000 0.903 12 L HN 0.168 nan 8.230 nan 0.000 0.435 13 V N -0.105 119.909 119.914 0.166 0.000 2.323 13 V HA -0.202 3.919 4.120 0.000 0.000 0.244 13 V C 2.556 178.777 176.094 0.211 0.000 1.041 13 V CA 1.660 64.051 62.300 0.151 0.000 1.025 13 V CB -0.207 31.651 31.823 0.058 0.000 0.656 13 V HN 0.333 nan 8.190 nan 0.000 0.451 14 V N -1.385 118.645 119.914 0.192 0.000 2.332 14 V HA -0.296 3.824 4.120 0.000 0.000 0.248 14 V C 2.281 178.551 176.094 0.293 0.000 1.055 14 V CA 2.305 64.747 62.300 0.237 0.000 1.038 14 V CB -1.294 30.634 31.823 0.176 0.000 0.651 14 V HN 0.430 nan 8.190 nan 0.000 0.450 15 F N 2.323 122.348 119.950 0.124 0.000 2.065 15 F HA -0.195 4.332 4.527 0.000 0.000 0.298 15 F C 2.474 178.345 175.800 0.117 0.000 1.112 15 F CA 2.463 60.527 58.000 0.106 0.000 1.212 15 F CB -0.946 38.107 39.000 0.090 0.000 0.975 15 F HN 0.135 nan 8.300 nan 0.000 0.476 16 T N 0.198 114.825 114.554 0.121 0.000 2.708 16 T HA -0.268 4.082 4.350 0.000 0.000 0.266 16 T C 1.836 176.580 174.700 0.074 0.000 1.037 16 T CA 1.528 63.645 62.100 0.027 0.000 1.146 16 T CB -0.897 68.057 68.868 0.143 0.000 0.865 16 T HN 0.584 nan 8.240 nan 0.000 0.435 17 W N 1.519 122.812 121.300 -0.012 0.000 2.402 17 W HA -0.115 4.545 4.660 0.000 0.000 0.286 17 W C 2.275 178.794 176.519 -0.001 0.000 1.221 17 W CA 0.823 58.171 57.345 0.006 0.000 1.257 17 W CB -0.165 29.314 29.460 0.033 0.000 1.120 17 W HN 0.240 nan 8.180 nan 0.000 0.551 18 S N 0.881 116.624 115.700 0.070 0.000 2.355 18 S HA -0.172 4.298 4.470 0.000 0.000 0.222 18 S C 1.801 176.318 174.600 -0.139 0.000 1.031 18 S CA 1.387 59.572 58.200 -0.024 0.000 0.993 18 S CB -0.407 62.816 63.200 0.039 0.000 0.859 18 S HN 0.164 nan 8.310 nan 0.000 0.453 19 I N 1.722 122.169 120.570 -0.204 0.000 2.113 19 I HA -0.245 3.925 4.170 0.000 0.000 0.238 19 I C 2.822 178.825 176.117 -0.191 0.000 1.070 19 I CA 1.317 62.489 61.300 -0.214 0.000 1.332 19 I CB -1.092 36.736 38.000 -0.286 0.000 1.044 19 I HN 0.271 nan 8.210 nan 0.000 0.402 20 A N 0.577 123.260 122.820 -0.228 0.000 1.896 20 A HA -0.325 3.995 4.320 0.000 0.000 0.220 20 A C 2.205 179.627 177.584 -0.270 0.000 1.206 20 A CA 2.400 54.268 52.037 -0.281 0.000 0.647 20 A CB -0.719 18.026 19.000 -0.423 0.000 0.828 20 A HN 0.359 nan 8.150 nan 0.000 0.455 21 M N -0.881 118.485 119.600 -0.390 0.000 2.213 21 M HA -0.051 4.429 4.480 0.000 0.000 0.263 21 M C 2.027 178.258 176.300 -0.114 0.000 1.062 21 M CA 1.046 56.191 55.300 -0.259 0.000 1.105 21 M CB -0.795 31.611 32.600 -0.323 0.000 1.385 21 M HN 0.209 nan 8.290 nan 0.000 0.417 22 V N -1.442 118.405 119.914 -0.111 0.000 2.255 22 V HA -0.202 3.918 4.120 0.000 0.000 0.243 22 V C 2.314 178.381 176.094 -0.046 0.000 1.038 22 V CA 1.384 63.639 62.300 -0.075 0.000 1.008 22 V CB -0.685 31.095 31.823 -0.071 0.000 0.645 22 V HN 0.205 nan 8.190 nan 0.000 0.449 23 V N -0.859 119.031 119.914 -0.040 0.000 2.278 23 V HA -0.319 3.801 4.120 0.000 0.000 0.251 23 V C 2.071 178.211 176.094 0.076 0.000 1.062 23 V CA 2.660 64.957 62.300 -0.005 0.000 1.038 23 V CB -0.714 31.092 31.823 -0.029 0.000 0.646 23 V HN 0.797 nan 8.190 nan 0.000 0.447 24 W N 1.271 122.482 121.300 -0.149 0.000 2.381 24 W HA -0.027 4.633 4.660 0.000 0.000 0.321 24 W C 2.470 178.929 176.519 -0.099 0.000 1.196 24 W CA 1.724 58.990 57.345 -0.131 0.000 1.304 24 W CB -1.253 28.102 29.460 -0.176 0.000 1.166 24 W HN 0.246 nan 8.180 nan 0.000 0.473 25 G N 0.770 109.482 108.800 -0.148 0.000 2.469 25 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 25 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 25 G C 1.490 176.297 174.900 -0.155 0.000 1.136 25 G CA 1.288 46.224 45.100 -0.273 0.000 0.759 25 G HN 0.435 nan 8.290 nan 0.000 0.562 26 R N -0.706 119.746 120.500 -0.079 0.000 2.552 26 R HA 0.215 4.555 4.340 0.000 0.000 0.314 26 R C 0.253 176.539 176.300 -0.024 0.000 1.041 26 R CA 0.033 56.100 56.100 -0.054 0.000 1.076 26 R CB -0.282 29.990 30.300 -0.047 0.000 1.290 26 R HN 0.064 nan 8.270 nan 0.000 0.563 27 N N 0.235 118.934 118.700 -0.002 0.000 2.776 27 N HA -0.161 4.579 4.740 0.000 0.000 0.249 27 N C 0.105 175.628 175.510 0.021 0.000 1.111 27 N CA 1.490 54.555 53.050 0.025 0.000 0.711 27 N CB -1.313 37.180 38.487 0.010 0.000 1.065 27 N HN 0.800 nan 8.380 nan 0.000 0.556 28 G N -1.438 107.372 108.800 0.017 0.000 2.291 28 G HA2 0.456 4.416 3.960 0.000 0.000 0.249 28 G HA3 0.456 4.416 3.960 0.000 0.000 0.249 28 G C -0.696 174.199 174.900 -0.008 0.000 1.340 28 G CA 0.102 45.206 45.100 0.005 0.000 1.017 28 G HN 1.091 nan 8.290 nan 0.000 0.470 29 L N 0.000 121.217 121.223 -0.010 0.000 0.000 29 L HA 0.000 4.340 4.340 0.000 0.000 0.000 29 L CA 0.000 54.832 54.840 -0.014 0.000 0.000 29 L CB 0.000 42.051 42.059 -0.013 0.000 0.000 29 L HN 0.000 nan 8.230 nan 0.000 0.000