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 3a0h_1_Y DATA FIRST_RESID 19 DATA SEQUENCE IAQLTMIAMI GIAGPMIIFL LAVRRGNL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.117 176.117 -0.000 0.000 1.063 19 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 19 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 20 A N 0.776 123.596 122.820 -0.000 0.000 2.030 20 A HA -0.441 3.879 4.320 -0.000 0.000 0.226 20 A C 1.920 179.504 177.584 0.000 0.000 1.282 20 A CA 3.115 55.152 52.037 0.000 0.000 0.691 20 A CB -1.221 17.779 19.000 0.000 0.000 0.829 20 A HN 0.686 nan 8.150 nan 0.000 0.497 21 Q N -1.171 118.629 119.800 0.000 0.000 2.221 21 Q HA -0.318 4.022 4.340 -0.000 0.000 0.220 21 Q C 2.003 178.003 176.000 -0.000 0.000 1.057 21 Q CA 2.255 58.058 55.803 -0.000 0.000 0.949 21 Q CB -0.720 28.018 28.738 -0.000 0.000 1.077 21 Q HN 0.758 nan 8.270 nan 0.000 0.436 22 L N -0.118 121.104 121.223 -0.001 0.000 1.989 22 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 22 L C 2.299 179.169 176.870 -0.001 0.000 1.071 22 L CA 1.943 56.782 54.840 -0.001 0.000 0.749 22 L CB -0.537 41.521 42.059 -0.001 0.000 0.890 22 L HN 0.402 nan 8.230 nan 0.000 0.431 23 T N -0.535 114.019 114.554 -0.001 0.000 2.684 23 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 23 T C 1.688 176.388 174.700 0.000 0.000 1.036 23 T CA 1.859 63.959 62.100 -0.000 0.000 1.148 23 T CB -0.207 68.661 68.868 0.000 0.000 0.863 23 T HN 0.189 nan 8.240 nan 0.000 0.436 24 M N 1.371 120.972 119.600 0.001 0.000 2.296 24 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 24 M C 1.926 178.226 176.300 0.001 0.000 1.064 24 M CA 0.989 56.290 55.300 0.001 0.000 1.109 24 M CB -0.551 32.050 32.600 0.001 0.000 1.396 24 M HN 0.488 nan 8.290 nan 0.000 0.430 25 I N -2.058 118.512 120.570 0.000 0.000 2.353 25 I HA -0.004 4.166 4.170 -0.000 0.000 0.248 25 I C 2.171 178.288 176.117 -0.000 0.000 1.119 25 I CA 1.258 62.558 61.300 0.000 0.000 1.417 25 I CB -0.935 37.065 38.000 -0.001 0.000 1.078 25 I HN 0.143 nan 8.210 nan 0.000 0.421 26 A N 1.998 124.818 122.820 -0.001 0.000 1.884 26 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 26 A C 2.350 179.933 177.584 -0.001 0.000 1.197 26 A CA 2.833 54.869 52.037 -0.002 0.000 0.637 26 A CB -0.955 18.043 19.000 -0.002 0.000 0.827 26 A HN 0.591 nan 8.150 nan 0.000 0.450 27 M N -0.243 119.358 119.600 0.001 0.000 2.082 27 M HA -0.153 4.327 4.480 -0.000 0.000 0.258 27 M C 2.252 178.555 176.300 0.005 0.000 1.069 27 M CA 2.233 57.535 55.300 0.004 0.000 1.102 27 M CB -0.747 31.856 32.600 0.005 0.000 1.336 27 M HN 0.710 nan 8.290 nan 0.000 0.404 28 I N -1.111 119.461 120.570 0.004 0.000 2.286 28 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 28 I C 2.183 178.302 176.117 0.004 0.000 1.115 28 I CA 1.972 63.275 61.300 0.005 0.000 1.392 28 I CB -1.052 36.950 38.000 0.004 0.000 1.065 28 I HN 0.269 nan 8.210 nan 0.000 0.418 29 G N 1.865 110.666 108.800 0.001 0.000 2.422 29 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 29 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 29 G C 1.617 176.516 174.900 -0.001 0.000 1.146 29 G CA 0.793 45.892 45.100 -0.001 0.000 0.769 29 G HN 0.554 nan 8.290 nan 0.000 0.547 30 I N 0.881 121.450 120.570 -0.001 0.000 3.875 30 I HA 0.394 4.564 4.170 -0.000 0.000 0.329 30 I C 2.125 178.247 176.117 0.008 0.000 1.295 30 I CA 0.799 62.098 61.300 -0.003 0.000 1.129 30 I CB -0.343 37.652 38.000 -0.009 0.000 1.008 30 I HN 0.137 nan 8.210 nan 0.000 0.413 31 A N 1.004 123.830 122.820 0.011 0.000 1.897 31 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 31 A C 2.261 179.859 177.584 0.022 0.000 1.181 31 A CA 1.415 53.463 52.037 0.018 0.000 0.620 31 A CB -1.102 17.906 19.000 0.014 0.000 0.821 31 A HN 0.456 nan 8.150 nan 0.000 0.443 32 G N 0.136 108.946 108.800 0.017 0.000 2.394 32 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 32 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 32 G C -0.035 174.880 174.900 0.025 0.000 1.176 32 G CA 1.107 46.218 45.100 0.019 0.000 0.786 32 G HN 0.551 nan 8.290 nan 0.000 0.533 33 P HA -0.022 nan 4.420 nan 0.000 0.223 33 P C 1.743 179.075 177.300 0.053 0.000 1.151 33 P CA 0.761 63.871 63.100 0.018 0.000 0.787 33 P CB 0.038 31.729 31.700 -0.015 0.000 0.788 34 M N 0.237 119.874 119.600 0.062 0.000 2.229 34 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 34 M C 1.823 178.203 176.300 0.133 0.000 1.063 34 M CA 1.116 56.489 55.300 0.121 0.000 1.114 34 M CB -1.272 31.383 32.600 0.092 0.000 1.387 34 M HN -0.157 nan 8.290 nan 0.000 0.420 35 I N -0.680 119.939 120.570 0.081 0.000 2.315 35 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 35 I C 1.853 178.015 176.117 0.075 0.000 1.117 35 I CA 1.501 62.838 61.300 0.062 0.000 1.404 35 I CB -0.657 37.366 38.000 0.038 0.000 1.071 35 I HN 0.210 nan 8.210 nan 0.000 0.419 36 I N 0.811 121.435 120.570 0.091 0.000 2.226 36 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 36 I C 2.305 178.526 176.117 0.174 0.000 1.100 36 I CA 1.372 62.732 61.300 0.100 0.000 1.374 36 I CB -0.826 37.222 38.000 0.081 0.000 1.057 36 I HN 0.197 nan 8.210 nan 0.000 0.413 37 F N 0.587 120.537 119.950 -0.000 0.000 2.084 37 F HA -0.139 4.388 4.527 -0.000 0.000 0.296 37 F C 2.260 178.060 175.800 -0.000 0.000 1.111 37 F CA 1.530 59.530 58.000 -0.000 0.000 1.224 37 F CB -0.673 38.327 39.000 -0.000 0.000 0.991 37 F HN -0.078 nan 8.300 nan 0.000 0.471 38 L N -0.331 120.912 121.223 0.033 0.000 2.349 38 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 38 L C 2.251 179.080 176.870 -0.068 0.000 1.130 38 L CA 0.823 55.613 54.840 -0.082 0.000 0.791 38 L CB -0.538 41.510 42.059 -0.019 0.000 0.918 38 L HN 0.260 nan 8.230 nan 0.000 0.444 39 L N -1.386 119.828 121.223 -0.015 0.000 2.249 39 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 39 L C 2.766 179.625 176.870 -0.019 0.000 1.090 39 L CA 0.602 55.436 54.840 -0.010 0.000 0.802 39 L CB -0.460 41.608 42.059 0.015 0.000 0.947 39 L HN 0.182 nan 8.230 nan 0.000 0.453 40 A N 0.748 123.563 122.820 -0.007 0.000 1.845 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 40 A C 2.292 179.839 177.584 -0.063 0.000 1.195 40 A CA 2.257 54.294 52.037 -0.001 0.000 0.616 40 A CB -0.964 18.081 19.000 0.077 0.000 0.832 40 A HN 0.232 nan 8.150 nan 0.000 0.443 41 V N -1.276 118.541 119.914 -0.160 0.000 2.233 41 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 41 V C 2.406 178.439 176.094 -0.102 0.000 1.050 41 V CA 2.390 64.588 62.300 -0.169 0.000 1.010 41 V CB -1.220 30.432 31.823 -0.285 0.000 0.637 41 V HN 0.448 nan 8.190 nan 0.000 0.444 42 R N 0.493 120.938 120.500 -0.091 0.000 2.092 42 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 42 R C 2.053 178.329 176.300 -0.040 0.000 1.140 42 R CA 2.663 58.728 56.100 -0.059 0.000 0.910 42 R CB -0.123 30.148 30.300 -0.049 0.000 0.822 42 R HN 0.818 nan 8.270 nan 0.000 0.433 43 R N -3.413 117.069 120.500 -0.030 0.000 4.008 43 R HA 0.058 4.398 4.340 -0.000 0.000 0.089 43 R C 0.829 177.123 176.300 -0.010 0.000 0.486 43 R CA 0.417 56.506 56.100 -0.018 0.000 0.538 43 R CB -1.176 29.114 30.300 -0.017 0.000 0.654 43 R HN 0.362 nan 8.270 nan 0.000 0.337 44 G N 0.887 109.682 108.800 -0.008 0.000 2.395 44 G HA2 -0.300 3.660 3.960 -0.000 0.000 1.025 44 G HA3 -0.300 3.660 3.960 -0.000 0.000 1.025 44 G C 0.688 175.587 174.900 -0.000 0.000 1.416 44 G CA 3.175 48.272 45.100 -0.004 0.000 0.873 44 G HN 1.315 nan 8.290 nan 0.000 0.525 45 N N -4.133 114.568 118.700 0.001 0.000 1.997 45 N HA -0.216 4.524 4.740 -0.000 0.000 0.208 45 N C 0.435 175.947 175.510 0.004 0.000 1.299 45 N CA 1.220 54.273 53.050 0.004 0.000 3.527 45 N CB -1.101 37.390 38.487 0.007 0.000 0.748 45 N HN 0.563 nan 8.380 nan 0.000 0.365 46 L N 0.000 121.225 121.223 0.003 0.000 2.949 46 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 46 L CA 0.000 54.842 54.840 0.003 0.000 0.813 46 L CB 0.000 42.062 42.059 0.004 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502