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 1cm4_1_B DATA FIRST_RESID 293 DATA SEQUENCE FNARRKLKGA ILTTMLAT 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 293 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 293 F C 0.000 175.800 175.800 -0.000 0.000 0.967 293 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 293 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 294 N N 3.682 122.091 118.700 -0.485 0.000 2.533 294 N HA 0.496 5.236 4.740 0.000 0.000 0.289 294 N C 0.022 175.230 175.510 -0.503 0.000 1.103 294 N CA 0.483 53.366 53.050 -0.278 0.000 0.877 294 N CB 2.188 40.568 38.487 -0.178 0.000 1.419 294 N HN 0.851 nan 8.380 nan 0.000 0.517 295 A N 3.783 126.503 122.820 -0.166 0.000 1.902 295 A HA -0.154 4.166 4.320 0.000 0.000 0.217 295 A C 2.026 179.566 177.584 -0.074 0.000 1.181 295 A CA 1.394 53.411 52.037 -0.033 0.000 0.623 295 A CB -0.282 18.832 19.000 0.191 0.000 0.818 295 A HN 0.767 nan 8.150 nan 0.000 0.443 296 R N -1.428 119.039 120.500 -0.055 0.000 2.148 296 R HA -0.063 4.277 4.340 0.000 0.000 0.227 296 R C 2.057 178.313 176.300 -0.074 0.000 1.103 296 R CA 1.392 57.465 56.100 -0.045 0.000 0.983 296 R CB -0.098 30.186 30.300 -0.027 0.000 0.874 296 R HN 0.296 nan 8.270 nan 0.000 0.451 297 R N -0.013 120.414 120.500 -0.121 0.000 2.254 297 R HA 0.133 4.473 4.340 0.000 0.000 0.195 297 R C 1.634 177.843 176.300 -0.152 0.000 0.957 297 R CA 0.646 56.673 56.100 -0.121 0.000 1.024 297 R CB 0.172 30.400 30.300 -0.119 0.000 0.952 297 R HN 0.010 nan 8.270 nan 0.000 0.484 298 K N 0.192 120.452 120.400 -0.233 0.000 2.001 298 K HA -0.079 4.241 4.320 0.000 0.000 0.208 298 K C 1.754 178.297 176.600 -0.094 0.000 1.048 298 K CA 0.992 57.152 56.287 -0.211 0.000 0.932 298 K CB -0.484 31.816 32.500 -0.333 0.000 0.715 298 K HN 0.118 nan 8.250 nan 0.000 0.437 299 L N 2.051 123.235 121.223 -0.065 0.000 2.017 299 L HA -0.162 4.178 4.340 0.000 0.000 0.208 299 L C 2.049 178.903 176.870 -0.027 0.000 1.073 299 L CA 1.882 56.708 54.840 -0.024 0.000 0.745 299 L CB -0.370 41.685 42.059 -0.007 0.000 0.894 299 L HN 0.030 nan 8.230 nan 0.000 0.432 300 K N -0.794 119.584 120.400 -0.038 0.000 2.057 300 K HA -0.089 4.231 4.320 0.000 0.000 0.207 300 K C 1.979 178.560 176.600 -0.031 0.000 1.049 300 K CA 1.187 57.456 56.287 -0.031 0.000 0.931 300 K CB -0.658 31.822 32.500 -0.035 0.000 0.714 300 K HN 0.563 nan 8.250 nan 0.000 0.440 301 G N 0.664 109.439 108.800 -0.043 0.000 2.402 301 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 301 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 301 G C 1.549 176.434 174.900 -0.025 0.000 1.162 301 G CA 0.901 45.978 45.100 -0.037 0.000 0.777 301 G HN 0.361 nan 8.290 nan 0.000 0.539 302 A N 0.471 123.277 122.820 -0.023 0.000 1.968 302 A HA 0.172 4.492 4.320 0.000 0.000 0.217 302 A C 2.359 179.938 177.584 -0.008 0.000 1.169 302 A CA 0.912 52.942 52.037 -0.011 0.000 0.638 302 A CB -0.256 18.741 19.000 -0.005 0.000 0.812 302 A HN 0.372 nan 8.150 nan 0.000 0.446 303 I N -0.428 120.136 120.570 -0.010 0.000 2.252 303 I HA -0.181 3.989 4.170 0.000 0.000 0.245 303 I C 2.043 178.156 176.117 -0.008 0.000 1.102 303 I CA 0.636 61.932 61.300 -0.007 0.000 1.385 303 I CB -0.148 37.848 38.000 -0.007 0.000 1.064 303 I HN 0.204 nan 8.210 nan 0.000 0.414 304 L N 0.144 121.361 121.223 -0.011 0.000 2.109 304 L HA -0.122 4.218 4.340 0.000 0.000 0.207 304 L C 2.586 179.451 176.870 -0.008 0.000 1.086 304 L CA 1.874 56.708 54.840 -0.010 0.000 0.760 304 L CB -1.768 40.283 42.059 -0.012 0.000 0.910 304 L HN 0.221 nan 8.230 nan 0.000 0.437 305 T N -0.735 113.814 114.554 -0.008 0.000 2.788 305 T HA -0.142 4.208 4.350 0.000 0.000 0.268 305 T C 1.841 176.538 174.700 -0.004 0.000 1.044 305 T CA 1.738 63.835 62.100 -0.006 0.000 1.139 305 T CB -0.078 68.786 68.868 -0.006 0.000 0.867 305 T HN 0.341 nan 8.240 nan 0.000 0.454 306 T N 1.992 116.544 114.554 -0.003 0.000 2.777 306 T HA 0.045 4.395 4.350 0.000 0.000 0.266 306 T C 2.030 176.729 174.700 -0.002 0.000 1.040 306 T CA 1.008 63.107 62.100 -0.002 0.000 1.141 306 T CB -0.303 68.565 68.868 -0.001 0.000 0.868 306 T HN 0.319 nan 8.240 nan 0.000 0.444 307 M N 0.427 120.026 119.600 -0.003 0.000 2.213 307 M HA 0.034 4.514 4.480 0.000 0.000 0.263 307 M C 2.061 178.359 176.300 -0.003 0.000 1.062 307 M CA 1.378 56.676 55.300 -0.003 0.000 1.105 307 M CB -0.507 32.090 32.600 -0.004 0.000 1.385 307 M HN 0.176 nan 8.290 nan 0.000 0.417 308 L N -0.577 120.644 121.223 -0.003 0.000 2.072 308 L HA -0.077 4.263 4.340 0.000 0.000 0.205 308 L C 2.605 179.474 176.870 -0.002 0.000 1.079 308 L CA 0.941 55.779 54.840 -0.003 0.000 0.752 308 L CB -0.669 41.387 42.059 -0.004 0.000 0.906 308 L HN 0.254 nan 8.230 nan 0.000 0.436 309 A N -1.268 121.551 122.820 -0.002 0.000 2.209 309 A HA 0.054 4.374 4.320 0.000 0.000 0.212 309 A C 0.951 178.534 177.584 -0.001 0.000 1.158 309 A CA 0.923 52.959 52.037 -0.001 0.000 0.742 309 A CB -0.429 18.570 19.000 -0.001 0.000 0.790 309 A HN 0.375 nan 8.150 nan 0.000 0.472 310 T N 0.000 114.553 114.554 -0.001 0.000 0.000 310 T HA 0.000 4.350 4.350 0.000 0.000 0.000 310 T CA 0.000 62.100 62.100 -0.001 0.000 0.000 310 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 310 T HN 0.000 nan 8.240 nan 0.000 0.000