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 2om0_1_2 DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.820 175.800 0.033 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.012 39.000 0.019 0.000 1.145 2 V N 3.025 122.459 119.914 -0.799 0.000 3.070 2 V HA 0.059 4.179 4.120 0.000 0.000 0.359 2 V C 1.012 176.885 176.094 -0.368 0.000 1.438 2 V CA 0.969 62.997 62.300 -0.453 0.000 1.571 2 V CB -1.749 29.853 31.823 -0.369 0.000 1.246 2 V HN 0.769 nan 8.190 nan 0.000 0.463 3 N N 0.968 119.535 118.700 -0.221 0.000 2.250 3 N HA -0.152 4.588 4.740 0.000 0.000 0.181 3 N C 1.596 177.120 175.510 0.025 0.000 1.017 3 N CA 1.281 54.314 53.050 -0.029 0.000 0.866 3 N CB -0.470 38.137 38.487 0.200 0.000 0.985 3 N HN 0.615 nan 8.380 nan 0.000 0.429 4 Q N -0.557 119.264 119.800 0.035 0.000 2.096 4 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 4 Q C 1.743 177.791 176.000 0.080 0.000 0.982 4 Q CA 1.702 57.541 55.803 0.059 0.000 0.850 4 Q CB -0.343 28.430 28.738 0.060 0.000 0.901 4 Q HN 0.593 nan 8.270 nan 0.000 0.422 5 H N 0.748 119.800 119.070 -0.031 0.000 2.319 5 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 5 H C 1.783 177.097 175.328 -0.023 0.000 1.092 5 H CA 1.646 57.675 56.048 -0.031 0.000 1.302 5 H CB -0.127 29.593 29.762 -0.071 0.000 1.373 5 H HN 0.120 nan 8.280 nan 0.000 0.497 6 L N -1.130 120.054 121.223 -0.066 0.000 2.056 6 L HA -0.159 4.181 4.340 0.000 0.000 0.207 6 L C 2.978 179.893 176.870 0.074 0.000 1.078 6 L CA 1.019 55.834 54.840 -0.042 0.000 0.749 6 L CB -0.854 41.230 42.059 0.041 0.000 0.901 6 L HN 0.444 nan 8.230 nan 0.000 0.433 7 C N 0.998 120.336 119.300 0.064 0.000 2.413 7 C HA -0.142 4.318 4.460 0.000 0.000 0.276 7 C C 2.942 177.961 174.990 0.048 0.000 1.236 7 C CA 1.139 60.203 59.018 0.078 0.000 1.735 7 C CB -1.274 26.498 27.740 0.053 0.000 2.031 7 C HN 0.653 nan 8.230 nan 0.000 0.474 8 G N -0.755 108.043 108.800 -0.003 0.000 2.442 8 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 8 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 8 G C 1.921 176.689 174.900 -0.221 0.000 1.141 8 G CA 1.273 46.339 45.100 -0.057 0.000 0.763 8 G HN 0.618 nan 8.290 nan 0.000 0.554 9 S N -0.246 115.304 115.700 -0.250 0.000 2.359 9 S HA -0.185 4.285 4.470 0.000 0.000 0.224 9 S C 2.176 176.575 174.600 -0.334 0.000 1.035 9 S CA 1.594 59.597 58.200 -0.328 0.000 1.018 9 S CB -0.482 62.493 63.200 -0.376 0.000 0.876 9 S HN 0.601 nan 8.310 nan 0.000 0.448 10 H N 0.647 119.635 119.070 -0.137 0.000 2.395 10 H HA 0.066 4.622 4.556 0.000 0.000 0.299 10 H C 2.251 177.512 175.328 -0.112 0.000 1.070 10 H CA 1.384 57.372 56.048 -0.100 0.000 1.356 10 H CB -0.374 29.349 29.762 -0.065 0.000 1.401 10 H HN 0.367 nan 8.280 nan 0.000 0.524 11 L N 0.831 122.042 121.223 -0.020 0.000 2.012 11 L HA -0.180 4.160 4.340 0.000 0.000 0.210 11 L C 2.858 179.608 176.870 -0.200 0.000 1.073 11 L CA 1.419 56.212 54.840 -0.077 0.000 0.748 11 L CB -0.452 41.593 42.059 -0.023 0.000 0.891 11 L HN 0.179 nan 8.230 nan 0.000 0.431 12 V N -3.237 116.504 119.914 -0.287 0.000 2.427 12 V HA -0.191 3.929 4.120 0.000 0.000 0.248 12 V C 2.053 178.010 176.094 -0.230 0.000 1.051 12 V CA 1.427 63.522 62.300 -0.341 0.000 1.048 12 V CB -0.707 30.956 31.823 -0.268 0.000 0.666 12 V HN 0.441 nan 8.190 nan 0.000 0.456 13 E N 1.465 121.575 120.200 -0.149 0.000 2.058 13 E HA -0.169 4.181 4.350 0.000 0.000 0.194 13 E C 2.422 179.012 176.600 -0.016 0.000 0.997 13 E CA 1.578 57.943 56.400 -0.059 0.000 0.801 13 E CB -0.448 29.199 29.700 -0.088 0.000 0.746 13 E HN 0.719 nan 8.360 nan 0.000 0.450 14 A N 1.185 123.965 122.820 -0.067 0.000 1.902 14 A HA -0.152 4.168 4.320 0.000 0.000 0.217 14 A C 2.210 179.716 177.584 -0.130 0.000 1.181 14 A CA 1.033 53.032 52.037 -0.062 0.000 0.623 14 A CB -0.612 18.359 19.000 -0.050 0.000 0.818 14 A HN 0.126 nan 8.150 nan 0.000 0.443 15 L N -2.082 118.968 121.223 -0.289 0.000 2.046 15 L HA -0.194 4.146 4.340 0.000 0.000 0.208 15 L C 2.600 179.229 176.870 -0.402 0.000 1.077 15 L CA 1.792 56.332 54.840 -0.500 0.000 0.747 15 L CB -0.668 40.734 42.059 -1.095 0.000 0.896 15 L HN 0.610 nan 8.230 nan 0.000 0.432 16 Y N 0.829 120.904 120.300 -0.375 0.000 2.128 16 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 16 Y C 2.310 178.229 175.900 0.032 0.000 1.154 16 Y CA 1.638 59.764 58.100 0.045 0.000 1.149 16 Y CB -0.240 38.286 38.460 0.110 0.000 0.976 16 Y HN -0.006 nan 8.280 nan 0.000 0.505 17 L N -1.430 119.758 121.223 -0.058 0.000 2.056 17 L HA -0.182 4.158 4.340 0.000 0.000 0.207 17 L C 2.427 179.228 176.870 -0.115 0.000 1.078 17 L CA 1.001 55.774 54.840 -0.112 0.000 0.749 17 L CB -0.773 41.290 42.059 0.007 0.000 0.901 17 L HN 0.096 nan 8.230 nan 0.000 0.433 18 V N -0.787 119.076 119.914 -0.084 0.000 2.343 18 V HA -0.306 3.814 4.120 0.000 0.000 0.247 18 V C 2.459 178.521 176.094 -0.053 0.000 1.051 18 V CA 1.860 64.123 62.300 -0.062 0.000 1.036 18 V CB -0.212 31.578 31.823 -0.054 0.000 0.654 18 V HN 0.575 nan 8.190 nan 0.000 0.451 19 C N -0.688 118.584 119.300 -0.047 0.000 2.464 19 C HA 0.353 4.813 4.460 0.000 0.000 0.278 19 C C 2.023 177.000 174.990 -0.022 0.000 1.375 19 C CA 0.088 59.114 59.018 0.012 0.000 1.761 19 C CB -1.295 26.525 27.740 0.133 0.000 1.944 19 C HN 0.822 nan 8.230 nan 0.000 0.509 20 G N 1.031 109.763 108.800 -0.113 0.000 2.611 20 G HA2 -0.371 3.589 3.960 0.000 0.000 0.301 20 G HA3 -0.371 3.589 3.960 0.000 0.000 0.301 20 G C 0.658 175.505 174.900 -0.089 0.000 1.233 20 G CA 0.792 45.801 45.100 -0.151 0.000 0.993 20 G HN 0.491 nan 8.290 nan 0.000 0.553 21 E N 0.750 120.920 120.200 -0.050 0.000 2.333 21 E HA -0.093 4.257 4.350 0.000 0.000 0.198 21 E C 2.725 179.327 176.600 0.003 0.000 1.007 21 E CA 1.004 57.392 56.400 -0.019 0.000 0.845 21 E CB -0.090 29.603 29.700 -0.013 0.000 0.766 21 E HN 0.506 nan 8.360 nan 0.000 0.507 22 R N 0.150 120.659 120.500 0.016 0.000 2.115 22 R HA 0.022 4.362 4.340 0.000 0.000 0.226 22 R C 1.288 177.623 176.300 0.058 0.000 1.100 22 R CA 0.484 56.606 56.100 0.036 0.000 0.980 22 R CB -0.245 30.085 30.300 0.049 0.000 0.875 22 R HN 0.162 nan 8.270 nan 0.000 0.445 23 G N 0.700 109.556 108.800 0.093 0.000 2.697 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 23 G C -0.238 174.818 174.900 0.261 0.000 1.346 23 G CA 0.048 45.221 45.100 0.123 0.000 0.887 23 G HN 0.378 nan 8.290 nan 0.000 0.569 24 F N -3.946 116.078 119.950 0.124 0.000 2.831 24 F HA 0.799 5.326 4.527 -0.000 0.000 0.318 24 F C -1.276 174.691 175.800 0.278 0.000 1.174 24 F CA -1.767 56.335 58.000 0.169 0.000 0.918 24 F CB 1.332 40.422 39.000 0.149 0.000 1.364 24 F HN 1.018 nan 8.300 nan 0.000 0.475 25 F N 2.595 122.733 119.950 0.313 0.000 2.496 25 F HA 0.505 5.032 4.527 -0.000 0.000 0.341 25 F C -1.918 174.081 175.800 0.333 0.000 1.134 25 F CA -1.955 56.154 58.000 0.181 0.000 0.968 25 F CB 1.134 40.193 39.000 0.099 0.000 1.205 25 F HN 0.562 nan 8.300 nan 0.000 0.436 26 Y N 5.707 126.052 120.300 0.075 0.000 2.434 26 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 26 Y C -0.440 175.269 175.900 -0.320 0.000 0.965 26 Y CA -0.670 57.420 58.100 -0.017 0.000 1.205 26 Y CB 0.837 39.416 38.460 0.198 0.000 1.121 26 Y HN 0.626 nan 8.280 nan 0.000 0.507 27 T N 6.223 120.211 114.554 -0.942 0.000 2.934 27 T HA 0.472 4.822 4.350 0.000 0.000 0.328 27 T C -2.724 171.535 174.700 -0.734 0.000 1.068 27 T CA -1.824 59.791 62.100 -0.808 0.000 1.018 27 T CB 0.911 69.307 68.868 -0.787 0.000 1.009 27 T HN 0.448 nan 8.240 nan 0.000 0.471 28 P HA 0.252 nan 4.420 nan 0.000 0.271 28 P C 0.288 177.450 177.300 -0.230 0.000 1.218 28 P CA -0.435 62.414 63.100 -0.417 0.000 0.780 28 P CB 0.815 32.389 31.700 -0.210 0.000 0.901 29 K N 0.000 120.308 120.400 -0.153 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.228 56.287 -0.099 0.000 0.000 29 K CB 0.000 32.459 32.500 -0.069 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000