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 3ixs_1_B DATA FIRST_RESID 146 DATA SEQUENCE PRLKNVDRST AQQLAVTVGN VTVIITDFKE K 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 146 P HA 0.000 nan 4.420 nan 0.000 0.216 146 P C 0.000 177.293 177.300 -0.012 0.000 1.155 146 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 146 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 147 R N 1.051 121.536 120.500 -0.025 0.000 2.604 147 R HA 0.664 5.004 4.340 -0.000 0.000 0.287 147 R C 0.034 176.299 176.300 -0.059 0.000 0.970 147 R CA -0.985 55.089 56.100 -0.043 0.000 0.946 147 R CB 1.439 31.706 30.300 -0.055 0.000 1.127 147 R HN 0.305 nan 8.270 nan 0.000 0.473 148 L N 2.522 123.693 121.223 -0.086 0.000 2.485 148 L HA 0.031 4.371 4.340 -0.000 0.000 0.275 148 L C 1.052 177.851 176.870 -0.118 0.000 1.207 148 L CA 0.661 55.442 54.840 -0.099 0.000 0.855 148 L CB 0.394 42.374 42.059 -0.132 0.000 1.114 148 L HN 0.613 nan 8.230 nan 0.000 0.485 149 K N 1.036 121.384 120.400 -0.086 0.000 2.425 149 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 149 K C 0.692 177.249 176.600 -0.072 0.000 1.128 149 K CA 0.076 56.318 56.287 -0.076 0.000 1.000 149 K CB 0.321 32.791 32.500 -0.050 0.000 0.961 149 K HN 0.627 nan 8.250 nan 0.000 0.555 150 N N 1.003 119.663 118.700 -0.067 0.000 2.251 150 N HA 0.001 4.741 4.740 -0.000 0.000 0.217 150 N C 0.037 175.515 175.510 -0.052 0.000 1.124 150 N CA -0.198 52.823 53.050 -0.047 0.000 0.843 150 N CB 0.156 38.626 38.487 -0.027 0.000 1.024 150 N HN -0.025 nan 8.380 nan 0.000 0.501 151 V N -2.773 117.081 119.914 -0.100 0.000 2.769 151 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 151 V C -0.430 175.605 176.094 -0.098 0.000 1.058 151 V CA -1.112 61.127 62.300 -0.102 0.000 0.952 151 V CB 1.863 33.550 31.823 -0.226 0.000 1.019 151 V HN -0.085 nan 8.190 nan 0.000 0.445 152 D N 2.667 123.057 120.400 -0.016 0.000 2.393 152 D HA 0.279 4.919 4.640 -0.000 0.000 0.232 152 D C 1.274 177.609 176.300 0.058 0.000 1.192 152 D CA -0.284 53.722 54.000 0.010 0.000 0.882 152 D CB 1.078 41.903 40.800 0.042 0.000 1.038 152 D HN 0.532 nan 8.370 nan 0.000 0.499 153 R N 1.876 122.362 120.500 -0.022 0.000 2.127 153 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 153 R C 1.892 178.317 176.300 0.207 0.000 1.134 153 R CA 1.222 57.351 56.100 0.049 0.000 0.975 153 R CB -0.711 29.567 30.300 -0.037 0.000 0.865 153 R HN 0.526 nan 8.270 nan 0.000 0.447 154 S N 0.209 115.979 115.700 0.116 0.000 2.474 154 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 154 S C 1.804 176.466 174.600 0.104 0.000 0.997 154 S CA 1.432 59.690 58.200 0.096 0.000 0.949 154 S CB -0.461 62.772 63.200 0.055 0.000 0.766 154 S HN 0.454 nan 8.310 nan 0.000 0.517 155 T N -0.417 114.223 114.554 0.145 0.000 3.148 155 T HA 0.485 4.835 4.350 -0.000 0.000 0.253 155 T C 0.728 175.464 174.700 0.060 0.000 1.134 155 T CA 0.179 62.341 62.100 0.104 0.000 1.051 155 T CB -0.627 68.307 68.868 0.111 0.000 0.959 155 T HN 0.605 nan 8.240 nan 0.000 0.525 156 A N 1.584 124.453 122.820 0.081 0.000 2.583 156 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 156 A C 0.254 177.739 177.584 -0.165 0.000 1.035 156 A CA 0.266 52.197 52.037 -0.176 0.000 0.777 156 A CB -0.181 18.787 19.000 -0.053 0.000 0.942 156 A HN 0.697 nan 8.150 nan 0.000 0.516 157 Q N 1.502 121.157 119.800 -0.242 0.000 2.372 157 Q HA 0.455 4.795 4.340 -0.000 0.000 0.273 157 Q C -1.014 174.885 176.000 -0.167 0.000 1.078 157 Q CA -0.551 55.163 55.803 -0.149 0.000 0.806 157 Q CB 2.344 31.018 28.738 -0.106 0.000 1.332 157 Q HN 0.868 nan 8.270 nan 0.000 0.435 158 Q N 1.568 121.303 119.800 -0.110 0.000 2.309 158 Q HA 0.651 4.991 4.340 -0.000 0.000 0.264 158 Q C -1.145 174.815 176.000 -0.068 0.000 1.008 158 Q CA -0.520 55.226 55.803 -0.094 0.000 0.853 158 Q CB 2.116 30.814 28.738 -0.068 0.000 1.314 158 Q HN 0.413 nan 8.270 nan 0.000 0.448 159 L N 1.350 122.536 121.223 -0.062 0.000 2.409 159 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 159 L C -0.746 176.103 176.870 -0.035 0.000 0.980 159 L CA -0.991 53.823 54.840 -0.043 0.000 0.826 159 L CB 1.932 43.966 42.059 -0.041 0.000 1.268 159 L HN 0.660 nan 8.230 nan 0.000 0.407 160 A N 3.934 126.738 122.820 -0.027 0.000 2.354 160 A HA 0.605 4.925 4.320 -0.000 0.000 0.281 160 A C -0.376 177.198 177.584 -0.017 0.000 1.174 160 A CA -0.236 51.789 52.037 -0.020 0.000 0.828 160 A CB 0.372 19.363 19.000 -0.016 0.000 1.099 160 A HN 0.404 nan 8.150 nan 0.000 0.516 161 V N 3.363 123.267 119.914 -0.015 0.000 2.448 161 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 161 V C 0.153 176.241 176.094 -0.009 0.000 1.025 161 V CA -0.324 61.968 62.300 -0.013 0.000 0.859 161 V CB 1.780 33.595 31.823 -0.013 0.000 0.988 161 V HN 0.904 nan 8.190 nan 0.000 0.431 162 T N 4.474 119.023 114.554 -0.008 0.000 2.797 162 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 162 T C -0.495 174.202 174.700 -0.005 0.000 0.991 162 T CA -0.402 61.694 62.100 -0.006 0.000 0.979 162 T CB 1.641 70.505 68.868 -0.006 0.000 0.943 162 T HN 0.350 nan 8.240 nan 0.000 0.444 163 V N 3.236 123.147 119.914 -0.004 0.000 2.483 163 V HA 0.706 4.826 4.120 -0.000 0.000 0.297 163 V C 0.998 177.091 176.094 -0.002 0.000 1.027 163 V CA 0.107 62.405 62.300 -0.003 0.000 0.855 163 V CB 0.798 32.620 31.823 -0.003 0.000 0.995 163 V HN 1.219 nan 8.190 nan 0.000 0.424 164 G N 5.290 114.088 108.800 -0.002 0.000 2.629 164 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.313 164 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.313 164 G C 0.527 175.426 174.900 -0.002 0.000 1.217 164 G CA 0.752 45.851 45.100 -0.002 0.000 0.994 164 G HN 1.220 nan 8.290 nan 0.000 0.549 165 N N 0.430 119.129 118.700 -0.002 0.000 2.273 165 N HA 0.343 5.083 4.740 -0.000 0.000 0.231 165 N C -0.216 175.293 175.510 -0.002 0.000 1.134 165 N CA 0.594 53.643 53.050 -0.002 0.000 0.856 165 N CB 0.737 39.223 38.487 -0.002 0.000 1.068 165 N HN 0.690 nan 8.380 nan 0.000 0.510 166 V N 0.751 120.664 119.914 -0.002 0.000 2.378 166 V HA 0.414 4.534 4.120 -0.000 0.000 0.288 166 V C -0.175 175.917 176.094 -0.003 0.000 1.016 166 V CA -0.469 61.830 62.300 -0.002 0.000 0.840 166 V CB 1.401 33.223 31.823 -0.001 0.000 0.994 166 V HN 0.131 nan 8.190 nan 0.000 0.431 167 T N 4.765 119.317 114.554 -0.004 0.000 2.823 167 T HA 0.716 5.066 4.350 -0.000 0.000 0.279 167 T C -0.250 174.447 174.700 -0.005 0.000 0.998 167 T CA -0.456 61.641 62.100 -0.005 0.000 0.994 167 T CB 1.773 70.637 68.868 -0.006 0.000 0.960 167 T HN 0.718 nan 8.240 nan 0.000 0.448 168 V N 0.293 120.203 119.914 -0.007 0.000 3.001 168 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 168 V C -1.043 175.044 176.094 -0.012 0.000 1.099 168 V CA -1.235 61.061 62.300 -0.007 0.000 0.989 168 V CB 1.832 33.652 31.823 -0.005 0.000 1.040 168 V HN 0.653 nan 8.190 nan 0.000 0.434 169 I N 3.326 123.889 120.570 -0.013 0.000 2.321 169 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 169 I C -0.150 175.951 176.117 -0.027 0.000 0.998 169 I CA -0.543 60.744 61.300 -0.022 0.000 1.227 169 I CB 1.071 39.058 38.000 -0.021 0.000 1.368 169 I HN 0.571 nan 8.210 nan 0.000 0.466 170 I N 5.894 126.441 120.570 -0.038 0.000 2.312 170 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 170 I C 0.181 176.242 176.117 -0.092 0.000 1.008 170 I CA -0.217 61.054 61.300 -0.048 0.000 1.226 170 I CB 1.456 39.434 38.000 -0.037 0.000 1.371 170 I HN 0.474 nan 8.210 nan 0.000 0.468 171 T N 4.849 119.325 114.554 -0.130 0.000 2.795 171 T HA 0.357 4.707 4.350 -0.000 0.000 0.282 171 T C -0.464 173.977 174.700 -0.433 0.000 0.980 171 T CA -0.643 61.294 62.100 -0.273 0.000 1.012 171 T CB 1.131 69.829 68.868 -0.284 0.000 0.936 171 T HN 0.624 nan 8.240 nan 0.000 0.457 172 D N 1.252 121.358 120.400 -0.490 0.000 2.423 172 D HA 0.650 5.290 4.640 -0.000 0.000 0.235 172 D C -1.017 174.906 176.300 -0.628 0.000 1.011 172 D CA -0.891 52.841 54.000 -0.447 0.000 0.963 172 D CB 0.830 41.540 40.800 -0.150 0.000 1.349 172 D HN 0.372 nan 8.370 nan 0.000 0.508 173 F N -1.003 118.947 119.950 -0.000 0.000 2.599 173 F HA 0.416 4.943 4.527 -0.000 0.000 0.311 173 F C 0.497 176.297 175.800 -0.000 0.000 1.076 173 F CA -1.149 56.851 58.000 -0.000 0.000 0.937 173 F CB 2.151 41.151 39.000 -0.000 0.000 1.282 173 F HN -0.102 nan 8.300 nan 0.000 0.460 174 K N 1.164 121.685 120.400 0.201 0.000 2.174 174 K HA 0.192 4.512 4.320 -0.000 0.000 0.275 174 K C -0.250 176.410 176.600 0.100 0.000 1.015 174 K CA -0.687 55.668 56.287 0.113 0.000 0.933 174 K CB 1.375 33.919 32.500 0.074 0.000 1.025 174 K HN 0.662 nan 8.250 nan 0.000 0.463 175 E N 2.484 122.723 120.200 0.065 0.000 2.415 175 E HA -0.075 4.275 4.350 -0.000 0.000 0.262 175 E C -0.301 176.314 176.600 0.025 0.000 1.038 175 E CA 0.319 56.741 56.400 0.037 0.000 0.921 175 E CB 0.782 30.498 29.700 0.027 0.000 0.950 175 E HN 0.338 nan 8.360 nan 0.000 0.438 176 K N 0.000 120.405 120.400 0.009 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.289 56.287 0.003 0.000 0.838 176 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543