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 1osx_1_A DATA FIRST_RESID 17 DATA SEQUENCE TPcVPAEcFD LLVRHcVAcG LLRTPR 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 17 T HA 0.000 4.341 4.350 -0.014 0.000 0.228 17 T C 0.000 174.687 174.700 -0.022 0.000 1.109 17 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 17 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 18 P HA 0.187 4.576 4.420 -0.052 0.000 0.312 18 P C -0.169 177.128 177.300 -0.005 0.000 1.307 18 P CA -0.627 62.452 63.100 -0.035 0.000 0.738 18 P CB 0.645 32.315 31.700 -0.051 0.000 1.422 19 c N -2.523 116.087 118.600 0.017 0.000 2.627 19 c HA -0.087 4.505 4.570 0.037 0.000 0.217 19 c C -0.489 173.615 174.090 0.023 0.000 2.467 19 c CA 0.069 56.422 56.329 0.040 0.000 1.651 19 c CB 0.536 43.096 42.510 0.084 0.000 1.857 19 c HN -0.001 8.235 8.230 0.011 0.000 0.553 20 V N -5.447 114.483 119.914 0.027 0.000 3.048 20 V HA 0.504 4.632 4.120 0.014 0.000 0.303 20 V C -1.979 174.127 176.094 0.019 0.000 1.214 20 V CA -3.293 59.017 62.300 0.017 0.000 0.984 20 V CB 1.573 33.402 31.823 0.009 0.000 1.054 20 V HN -0.412 7.800 8.190 0.036 0.000 0.430 21 P HA -0.255 4.176 4.420 0.018 0.000 0.219 21 P C -0.377 176.931 177.300 0.014 0.000 1.147 21 P CA 2.470 65.579 63.100 0.015 0.000 0.821 21 P CB -0.119 31.587 31.700 0.010 0.000 0.771 22 A N -4.658 118.169 122.820 0.011 0.000 1.840 22 A HA -0.166 4.157 4.320 0.006 0.000 0.214 22 A C -0.425 177.165 177.584 0.009 0.000 1.198 22 A CA 1.695 53.737 52.037 0.007 0.000 0.608 22 A CB 0.344 19.346 19.000 0.002 0.000 0.839 22 A HN 0.077 8.168 8.150 0.010 0.065 0.443 23 E N -4.169 116.038 120.200 0.012 0.000 2.166 23 E HA 0.479 5.011 4.350 0.011 -0.176 0.275 23 E C -1.361 175.265 176.600 0.044 0.000 0.941 23 E CA -2.284 54.126 56.400 0.016 0.000 0.784 23 E CB 1.394 31.093 29.700 -0.002 0.000 1.115 23 E HN -0.499 7.869 8.360 0.013 0.000 0.399 24 c N 1.383 120.015 118.600 0.053 0.000 2.358 24 c HA 0.334 4.966 4.570 0.104 0.000 0.354 24 c C -0.587 173.587 174.090 0.140 0.000 1.183 24 c CA 0.218 56.602 56.329 0.091 0.000 2.150 24 c CB 2.586 45.136 42.510 0.066 0.000 2.361 24 c HN 0.683 9.004 8.230 0.036 -0.069 0.535 25 F N 3.999 123.970 119.950 0.035 0.000 2.462 25 F HA 0.060 4.733 4.527 0.078 -0.099 0.360 25 F C -0.771 175.062 175.800 0.054 0.000 1.134 25 F CA 0.058 58.091 58.000 0.054 0.000 1.148 25 F CB 0.170 39.194 39.000 0.039 0.000 1.147 25 F HN 0.297 8.771 8.300 0.289 0.000 0.550 26 D N 7.698 127.843 120.400 -0.424 0.000 2.225 26 D HA 0.159 4.655 4.640 -0.240 0.000 0.249 26 D C 0.185 176.085 176.300 -0.667 0.000 1.052 26 D CA -1.404 52.368 54.000 -0.380 0.000 0.909 26 D CB 2.468 43.169 40.800 -0.165 0.000 1.186 26 D HN 0.616 8.825 8.370 -0.269 0.000 0.431 27 L N 1.047 122.036 121.223 -0.388 0.000 2.307 27 L HA 0.064 4.149 4.340 -0.426 0.000 0.211 27 L C 1.108 177.840 176.870 -0.229 0.000 1.099 27 L CA 1.031 55.687 54.840 -0.305 0.000 0.816 27 L CB -0.132 41.850 42.059 -0.128 0.000 0.952 27 L HN 0.311 8.395 8.230 -0.243 0.000 0.455 28 L N -2.373 118.734 121.223 -0.194 0.000 1.994 28 L HA -0.302 3.967 4.340 -0.117 0.000 0.208 28 L C 1.506 178.254 176.870 -0.203 0.000 1.071 28 L CA 2.750 57.499 54.840 -0.152 0.000 0.745 28 L CB -0.127 41.866 42.059 -0.110 0.000 0.892 28 L HN -0.183 8.306 8.230 -0.185 -0.370 0.431 29 V N -9.369 110.362 119.914 -0.305 0.000 3.650 29 V HA 0.032 3.940 4.120 -0.354 0.000 0.271 29 V C -0.561 175.160 176.094 -0.622 0.000 1.281 29 V CA -0.749 61.252 62.300 -0.498 0.000 1.120 29 V CB 0.364 31.763 31.823 -0.706 0.000 0.856 29 V HN -0.525 7.632 8.190 -0.289 -0.141 0.443 30 R N -2.191 118.018 120.500 -0.486 0.000 3.209 30 R HA -0.316 3.769 4.340 -0.629 -0.123 0.252 30 R C -1.320 174.879 176.300 -0.167 0.000 0.958 30 R CA 1.085 56.955 56.100 -0.384 0.000 0.651 30 R CB -3.269 26.959 30.300 -0.119 0.000 1.142 30 R HN -0.382 7.460 8.270 -0.455 0.155 0.441 31 H N -7.995 110.902 119.070 -0.289 0.000 2.849 31 H HA 0.247 5.037 4.556 0.391 0.000 0.271 31 H C -2.582 172.774 175.328 0.046 0.000 1.461 31 H CA -1.860 54.229 56.048 0.069 0.000 1.146 31 H CB 2.558 32.356 29.762 0.059 0.000 1.834 31 H HN -0.384 7.608 8.280 -0.479 0.000 0.555 32 c N 1.541 120.273 118.600 0.220 0.000 2.514 32 c HA 0.402 5.177 4.570 0.167 -0.105 0.392 32 c C -0.342 173.688 174.090 -0.100 0.000 1.294 32 c CA -0.421 55.959 56.329 0.086 0.000 1.957 32 c CB -1.191 41.359 42.510 0.067 0.000 2.541 32 c HN 0.477 8.826 8.230 0.198 0.000 0.569 33 V N 0.128 120.030 119.914 -0.021 0.000 3.087 33 V HA 0.395 4.450 4.120 -0.108 0.000 0.306 33 V C -1.317 174.770 176.094 -0.012 0.000 1.187 33 V CA -2.578 59.695 62.300 -0.046 0.000 0.999 33 V CB 3.545 35.374 31.823 0.011 0.000 1.049 33 V HN 0.836 8.935 8.190 0.034 0.111 0.431 34 A N 2.442 125.251 122.820 -0.018 0.000 2.519 34 A HA -0.294 4.022 4.320 -0.006 0.000 0.275 34 A C 0.635 178.221 177.584 0.003 0.000 1.082 34 A CA 0.655 52.688 52.037 -0.007 0.000 0.841 34 A CB -1.253 17.742 19.000 -0.008 0.000 0.984 34 A HN 0.292 8.423 8.150 -0.031 0.000 0.531 35 c N 4.776 123.382 118.600 0.009 0.000 2.106 35 c HA -0.280 4.300 4.570 0.017 0.000 0.402 35 c C 1.572 175.667 174.090 0.009 0.000 1.548 35 c CA 2.182 58.519 56.329 0.014 0.000 1.432 35 c CB -2.617 39.904 42.510 0.017 0.000 2.584 35 c HN 0.010 8.246 8.230 0.010 0.000 0.604 36 G N 5.026 113.830 108.800 0.007 0.000 2.420 36 G HA2 -0.361 3.601 3.960 0.004 0.000 0.221 36 G HA3 -0.361 3.602 3.960 0.005 0.000 0.221 36 G C -0.099 174.803 174.900 0.002 0.000 1.117 36 G CA 0.396 45.498 45.100 0.005 0.000 0.657 36 G HN 0.459 8.754 8.290 0.008 0.000 0.512 37 L N -1.819 119.406 121.223 0.002 0.000 4.367 37 L HA -0.383 3.958 4.340 0.001 0.000 0.424 37 L C -0.673 176.197 176.870 0.001 0.000 1.152 37 L CA 0.788 55.629 54.840 0.001 0.000 0.974 37 L CB -0.840 41.220 42.059 0.003 0.000 2.012 37 L HN 0.025 8.074 8.230 0.003 0.182 0.922 38 L N -5.587 115.636 121.223 0.001 0.000 2.322 38 L HA 0.500 4.840 4.340 0.000 0.000 0.252 38 L C -1.264 175.606 176.870 0.001 0.000 1.055 38 L CA -2.029 52.812 54.840 0.000 0.000 0.849 38 L CB 3.203 45.262 42.059 0.000 0.000 1.446 38 L HN -0.816 7.349 8.230 0.001 0.066 0.416 39 R N -1.069 119.431 120.500 0.000 0.000 2.298 39 R HA 0.214 4.555 4.340 0.001 0.000 0.310 39 R C -0.819 175.481 176.300 0.001 0.000 1.068 39 R CA -0.342 55.759 56.100 0.001 0.000 0.957 39 R CB -0.167 30.133 30.300 0.000 0.000 1.003 39 R HN 0.346 8.616 8.270 0.000 0.000 0.454 40 T N 3.480 118.035 114.554 0.001 0.000 0.543 40 T HA -0.229 4.122 4.350 0.002 0.000 0.774 40 T C -1.518 173.184 174.700 0.002 0.000 0.992 40 T CA -0.390 61.711 62.100 0.002 0.000 4.075 40 T CB -0.087 68.782 68.868 0.001 0.000 2.302 40 T HN 0.227 8.468 8.240 0.001 0.000 0.398 41 P HA 0.072 4.494 4.420 0.003 0.000 0.195 41 P C -0.706 176.596 177.300 0.003 0.000 1.086 41 P CA 0.920 64.022 63.100 0.003 0.000 0.798 41 P CB 0.730 32.433 31.700 0.004 0.000 0.679 42 R N 0.000 120.502 120.500 0.003 0.000 2.786 42 R HA 0.000 4.341 4.340 0.002 0.000 0.208 42 R CA 0.000 56.102 56.100 0.003 0.000 0.921 42 R CB 0.000 30.302 30.300 0.003 0.000 0.687 42 R HN 0.000 8.272 8.270 0.004 0.000 0.535