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 2ds2_1_A DATA FIRST_RESID 4 DATA SEQUENCE RCQRQFLQHQ RLRACQRFIH RRAQFG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.327 176.300 0.045 0.000 0.893 4 R CA 0.000 56.117 56.100 0.028 0.000 0.921 4 R CB 0.000 30.314 30.300 0.023 0.000 0.687 5 C N 0.666 119.993 119.300 0.045 0.000 2.429 5 C HA -0.081 4.404 4.460 0.041 0.000 0.277 5 C C 2.332 177.379 174.990 0.096 0.000 1.262 5 C CA 1.188 60.244 59.018 0.064 0.000 1.733 5 C CB -0.717 27.044 27.740 0.036 0.000 2.010 5 C HN 0.744 nan 8.230 nan 0.000 0.483 6 Q N 1.185 121.027 119.800 0.070 0.000 2.170 6 Q HA -0.161 4.204 4.340 0.041 0.000 0.203 6 Q C 2.207 178.297 176.000 0.151 0.000 0.976 6 Q CA 1.643 57.508 55.803 0.104 0.000 0.858 6 Q CB -0.389 28.382 28.738 0.055 0.000 0.907 6 Q HN 0.521 nan 8.270 nan 0.000 0.433 7 R N 0.014 120.568 120.500 0.090 0.000 2.066 7 R HA -0.020 4.345 4.340 0.041 0.000 0.232 7 R C 2.063 178.387 176.300 0.040 0.000 1.131 7 R CA 1.968 58.100 56.100 0.054 0.000 0.955 7 R CB -0.362 29.951 30.300 0.023 0.000 0.851 7 R HN 0.434 nan 8.270 nan 0.000 0.432 8 Q N -1.056 118.788 119.800 0.075 0.000 2.124 8 Q HA -0.160 4.205 4.340 0.041 0.000 0.202 8 Q C 1.821 177.924 176.000 0.171 0.000 0.977 8 Q CA 1.572 57.425 55.803 0.083 0.000 0.850 8 Q CB -0.285 28.564 28.738 0.186 0.000 0.901 8 Q HN 0.305 nan 8.270 nan 0.000 0.429 9 F N 1.319 121.311 119.950 0.069 0.000 2.069 9 F HA -0.226 4.297 4.527 -0.006 0.000 0.298 9 F C 1.749 177.576 175.800 0.044 0.000 1.113 9 F CA 1.434 59.480 58.000 0.076 0.000 1.214 9 F CB -0.305 38.722 39.000 0.044 0.000 0.978 9 F HN -0.042 nan 8.300 nan 0.000 0.474 10 L N -0.136 121.053 121.223 -0.055 0.000 2.046 10 L HA -0.233 4.132 4.340 0.041 0.000 0.208 10 L C 2.348 179.100 176.870 -0.197 0.000 1.077 10 L CA 1.471 56.208 54.840 -0.173 0.000 0.747 10 L CB -0.858 41.186 42.059 -0.024 0.000 0.896 10 L HN 0.230 nan 8.230 nan 0.000 0.432 11 Q N -0.930 118.745 119.800 -0.208 0.000 2.515 11 Q HA -0.072 4.293 4.340 0.041 0.000 0.212 11 Q C 0.284 176.036 176.000 -0.413 0.000 0.970 11 Q CA 0.488 56.109 55.803 -0.303 0.000 0.941 11 Q CB 0.174 28.699 28.738 -0.355 0.000 0.998 11 Q HN 0.541 nan 8.270 nan 0.000 0.518 12 H N 0.048 119.047 119.070 -0.118 0.000 2.528 12 H HA 0.123 4.706 4.556 0.045 0.000 0.256 12 H C -0.281 174.944 175.328 -0.172 0.000 1.204 12 H CA -0.180 55.802 56.048 -0.110 0.000 0.955 12 H CB 0.160 29.879 29.762 -0.071 0.000 1.817 12 H HN 0.283 nan 8.280 nan 0.000 0.579 13 Q N 1.586 121.320 119.800 -0.111 0.000 2.457 13 Q HA -0.276 4.089 4.340 0.041 0.000 0.283 13 Q C -0.238 175.599 176.000 -0.271 0.000 1.234 13 Q CA 0.626 56.341 55.803 -0.146 0.000 0.877 13 Q CB -0.977 27.720 28.738 -0.069 0.000 1.250 13 Q HN 0.653 nan 8.270 nan 0.000 0.481 14 R N -1.250 118.911 120.500 -0.566 0.000 3.627 14 R HA -0.216 4.149 4.340 0.041 0.000 0.281 14 R C 0.177 176.100 176.300 -0.628 0.000 1.140 14 R CA 1.026 56.403 56.100 -1.205 0.000 0.761 14 R CB -2.177 27.714 30.300 -0.681 0.000 1.181 14 R HN 0.619 nan 8.270 nan 0.000 0.472 15 L N -1.389 119.661 121.223 -0.288 0.000 3.739 15 L HA -0.353 4.012 4.340 0.041 0.000 0.442 15 L C 1.828 178.714 176.870 0.026 0.000 1.241 15 L CA 0.838 55.667 54.840 -0.018 0.000 0.819 15 L CB -0.972 41.181 42.059 0.157 0.000 1.679 15 L HN 0.397 nan 8.230 nan 0.000 0.889 16 R N 0.497 120.986 120.500 -0.017 0.000 2.117 16 R HA -0.208 4.157 4.340 0.041 0.000 0.243 16 R C 2.260 178.594 176.300 0.055 0.000 1.143 16 R CA 1.787 57.898 56.100 0.018 0.000 0.968 16 R CB -0.114 30.184 30.300 -0.003 0.000 0.863 16 R HN 0.699 nan 8.270 nan 0.000 0.444 17 A N 0.203 123.052 122.820 0.048 0.000 1.930 17 A HA -0.171 4.174 4.320 0.041 0.000 0.217 17 A C 2.354 180.003 177.584 0.109 0.000 1.175 17 A CA 1.396 53.472 52.037 0.066 0.000 0.627 17 A CB -0.658 18.362 19.000 0.033 0.000 0.815 17 A HN 0.462 nan 8.150 nan 0.000 0.443 18 C N -0.874 118.488 119.300 0.103 0.000 2.440 18 C HA -0.094 4.391 4.460 0.041 0.000 0.278 18 C C 2.840 177.953 174.990 0.206 0.000 1.295 18 C CA 1.031 60.139 59.018 0.151 0.000 1.738 18 C CB -1.369 26.447 27.740 0.127 0.000 1.987 18 C HN 0.657 nan 8.230 nan 0.000 0.492 19 Q N 0.317 120.213 119.800 0.160 0.000 2.124 19 Q HA -0.147 4.218 4.340 0.041 0.000 0.202 19 Q C 2.491 178.584 176.000 0.155 0.000 0.977 19 Q CA 1.281 57.170 55.803 0.143 0.000 0.850 19 Q CB -0.181 28.621 28.738 0.106 0.000 0.901 19 Q HN 0.667 nan 8.270 nan 0.000 0.429 20 R N -0.272 120.323 120.500 0.159 0.000 2.081 20 R HA -0.135 4.230 4.340 0.041 0.000 0.235 20 R C 2.140 178.542 176.300 0.170 0.000 1.131 20 R CA 1.315 57.513 56.100 0.163 0.000 0.960 20 R CB -0.449 29.934 30.300 0.138 0.000 0.856 20 R HN 0.240 nan 8.270 nan 0.000 0.436 21 F N 1.737 121.726 119.950 0.065 0.000 2.102 21 F HA -0.168 4.382 4.527 0.039 0.000 0.298 21 F C 2.112 177.944 175.800 0.054 0.000 1.105 21 F CA 1.451 59.484 58.000 0.054 0.000 1.239 21 F CB -0.165 38.862 39.000 0.045 0.000 0.991 21 F HN -0.142 nan 8.300 nan 0.000 0.474 22 I N -0.306 120.327 120.570 0.105 0.000 2.208 22 I HA -0.347 3.847 4.170 0.041 0.000 0.245 22 I C 2.446 178.539 176.117 -0.039 0.000 1.097 22 I CA 1.741 63.044 61.300 0.005 0.000 1.363 22 I CB -0.781 37.289 38.000 0.117 0.000 1.051 22 I HN 0.252 nan 8.210 nan 0.000 0.413 23 H N 1.606 120.615 119.070 -0.102 0.000 2.387 23 H HA -0.080 4.502 4.556 0.044 0.000 0.299 23 H C 2.307 177.484 175.328 -0.251 0.000 1.090 23 H CA 1.702 57.666 56.048 -0.140 0.000 1.332 23 H CB -0.003 29.706 29.762 -0.089 0.000 1.386 23 H HN 0.156 nan 8.280 nan 0.000 0.516 24 R N -0.392 119.925 120.500 -0.306 0.000 2.075 24 R HA -0.019 4.346 4.340 0.041 0.000 0.232 24 R C 2.397 178.459 176.300 -0.397 0.000 1.126 24 R CA 0.989 56.831 56.100 -0.430 0.000 0.963 24 R CB 0.059 30.270 30.300 -0.148 0.000 0.858 24 R HN 0.156 nan 8.270 nan 0.000 0.435 25 R N 0.484 120.762 120.500 -0.370 0.000 2.115 25 R HA -0.001 4.364 4.340 0.041 0.000 0.230 25 R C 2.075 178.255 176.300 -0.200 0.000 1.111 25 R CA 1.387 57.311 56.100 -0.293 0.000 0.976 25 R CB -0.561 29.500 30.300 -0.399 0.000 0.870 25 R HN 0.245 nan 8.270 nan 0.000 0.445 26 A N 0.451 123.151 122.820 -0.200 0.000 1.929 26 A HA -0.173 4.172 4.320 0.041 0.000 0.216 26 A C 2.122 179.590 177.584 -0.195 0.000 1.176 26 A CA 1.348 53.306 52.037 -0.132 0.000 0.628 26 A CB -0.240 18.734 19.000 -0.045 0.000 0.816 26 A HN 0.203 nan 8.150 nan 0.000 0.444 27 Q N -1.452 118.099 119.800 -0.415 0.000 2.212 27 Q HA 0.110 4.475 4.340 0.041 0.000 0.199 27 Q C -0.720 174.998 176.000 -0.469 0.000 0.950 27 Q CA 0.783 56.237 55.803 -0.582 0.000 0.863 27 Q CB -0.071 28.024 28.738 -1.071 0.000 0.944 27 Q HN 0.442 nan 8.270 nan 0.000 0.465 28 F N -0.659 119.224 119.950 -0.111 0.000 2.495 28 F HA 0.735 5.288 4.527 0.043 0.000 0.327 28 F C 0.749 176.502 175.800 -0.078 0.000 1.103 28 F CA -0.551 57.395 58.000 -0.089 0.000 0.949 28 F CB 1.798 40.739 39.000 -0.098 0.000 1.142 28 F HN 0.106 nan 8.300 nan 0.000 0.457 29 G N 0.000 108.884 108.800 0.141 0.000 5.446 29 G HA2 0.000 3.985 3.960 0.041 0.000 0.244 29 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 29 G CA 0.000 45.136 45.100 0.061 0.000 0.502 29 G HN 0.000 nan 8.290 nan 0.000 0.925