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 2omh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.143 45.100 0.071 0.000 0.502 2 I N 0.137 120.625 120.570 -0.137 0.000 2.264 2 I HA -0.136 4.030 4.170 -0.006 0.000 0.248 2 I C 2.469 178.454 176.117 -0.220 0.000 1.111 2 I CA 1.490 62.520 61.300 -0.449 0.000 1.382 2 I CB -0.043 37.391 38.000 -0.943 0.000 1.060 2 I HN 0.238 nan 8.210 nan 0.000 0.418 3 V N 0.663 120.493 119.914 -0.139 0.000 2.307 3 V HA -0.269 3.848 4.120 -0.006 0.000 0.245 3 V C 2.429 178.493 176.094 -0.051 0.000 1.045 3 V CA 2.133 64.380 62.300 -0.088 0.000 1.024 3 V CB -0.680 31.105 31.823 -0.064 0.000 0.651 3 V HN 0.432 nan 8.190 nan 0.000 0.449 4 E N -0.058 120.124 120.200 -0.030 0.000 2.077 4 E HA -0.215 4.132 4.350 -0.006 0.000 0.193 4 E C 2.285 178.886 176.600 0.002 0.000 0.989 4 E CA 1.317 57.712 56.400 -0.008 0.000 0.800 4 E CB -0.165 29.538 29.700 0.005 0.000 0.746 4 E HN 0.488 nan 8.360 nan 0.000 0.452 5 Q N -1.187 118.620 119.800 0.012 0.000 2.187 5 Q HA 0.008 4.344 4.340 -0.006 0.000 0.199 5 Q C 1.703 177.714 176.000 0.018 0.000 0.957 5 Q CA 1.136 56.961 55.803 0.037 0.000 0.857 5 Q CB 0.034 28.837 28.738 0.109 0.000 0.929 5 Q HN 0.377 nan 8.270 nan 0.000 0.453 6 c N -1.650 116.939 118.600 -0.019 0.000 3.491 6 c HA 0.260 4.826 4.570 -0.006 0.000 0.298 6 c C 1.785 175.857 174.090 -0.029 0.000 1.424 6 c CA -0.704 55.610 56.329 -0.025 0.000 1.772 6 c CB -0.323 42.151 42.510 -0.059 0.000 2.447 6 c HN 0.431 nan 8.230 nan 0.000 0.670 7 C N 1.325 120.607 119.300 -0.029 0.000 2.906 7 C HA 0.116 4.572 4.460 -0.006 0.000 0.274 7 C C 2.330 177.312 174.990 -0.014 0.000 1.257 7 C CA 0.850 59.852 59.018 -0.025 0.000 1.695 7 C CB -1.508 26.212 27.740 -0.032 0.000 1.958 7 C HN 0.798 nan 8.230 nan 0.000 0.619 8 T N -4.087 110.462 114.554 -0.007 0.000 2.955 8 T HA 0.176 4.522 4.350 -0.006 0.000 0.251 8 T C 0.477 175.179 174.700 0.002 0.000 1.002 8 T CA 0.202 62.300 62.100 -0.002 0.000 0.970 8 T CB 0.248 69.116 68.868 -0.000 0.000 1.091 8 T HN 0.182 nan 8.240 nan 0.000 0.495 9 S N 0.655 116.358 115.700 0.005 0.000 2.541 9 S HA 0.622 5.089 4.470 -0.006 0.000 0.280 9 S C -0.500 174.107 174.600 0.011 0.000 1.112 9 S CA -0.838 57.368 58.200 0.010 0.000 0.925 9 S CB 1.548 64.757 63.200 0.016 0.000 1.067 9 S HN 0.359 nan 8.310 nan 0.000 0.479 10 I N 1.933 122.511 120.570 0.013 0.000 2.598 10 I HA 0.055 4.221 4.170 -0.006 0.000 0.284 10 I C 0.048 176.180 176.117 0.025 0.000 1.140 10 I CA -0.043 61.265 61.300 0.015 0.000 1.420 10 I CB 0.072 38.081 38.000 0.015 0.000 1.387 10 I HN 0.477 nan 8.210 nan 0.000 0.553 11 c N 5.874 124.490 118.600 0.026 0.000 2.435 11 c HA 0.279 4.846 4.570 -0.006 0.000 0.375 11 c C 1.057 175.176 174.090 0.048 0.000 1.281 11 c CA -0.627 55.727 56.329 0.043 0.000 1.963 11 c CB 0.164 42.703 42.510 0.048 0.000 2.490 11 c HN 0.909 nan 8.230 nan 0.000 0.557 12 S N 3.712 119.452 115.700 0.066 0.000 2.617 12 S HA 0.268 4.734 4.470 -0.006 0.000 0.259 12 S C 1.127 175.777 174.600 0.084 0.000 1.301 12 S CA -0.538 57.709 58.200 0.079 0.000 0.984 12 S CB 0.314 63.581 63.200 0.112 0.000 0.954 12 S HN 0.637 nan 8.310 nan 0.000 0.572 13 L N -0.195 121.081 121.223 0.089 0.000 2.042 13 L HA -0.128 4.208 4.340 -0.006 0.000 0.210 13 L C 2.509 179.451 176.870 0.120 0.000 1.076 13 L CA 2.045 56.939 54.840 0.089 0.000 0.749 13 L CB -0.826 41.281 42.059 0.080 0.000 0.893 13 L HN 0.846 nan 8.230 nan 0.000 0.432 14 Y N 1.092 121.406 120.300 0.023 0.000 2.181 14 Y HA -0.289 4.259 4.550 -0.004 0.000 0.288 14 Y C 2.669 178.581 175.900 0.020 0.000 1.146 14 Y CA 1.665 59.774 58.100 0.015 0.000 1.164 14 Y CB -0.371 38.093 38.460 0.007 0.000 0.982 14 Y HN 0.188 nan 8.280 nan 0.000 0.515 15 Q N -0.128 119.609 119.800 -0.106 0.000 2.084 15 Q HA -0.161 4.176 4.340 -0.006 0.000 0.202 15 Q C 2.332 178.316 176.000 -0.027 0.000 0.978 15 Q CA 1.945 57.656 55.803 -0.154 0.000 0.844 15 Q CB -0.260 28.482 28.738 0.007 0.000 0.898 15 Q HN 0.505 nan 8.270 nan 0.000 0.426 16 L N 0.639 121.896 121.223 0.057 0.000 2.083 16 L HA -0.198 4.139 4.340 -0.006 0.000 0.209 16 L C 2.227 179.166 176.870 0.115 0.000 1.083 16 L CA 1.057 55.984 54.840 0.144 0.000 0.752 16 L CB -0.393 41.716 42.059 0.082 0.000 0.899 16 L HN 0.268 nan 8.230 nan 0.000 0.433 17 E N 0.134 120.330 120.200 -0.007 0.000 2.209 17 E HA -0.272 4.075 4.350 -0.006 0.000 0.196 17 E C 1.756 178.278 176.600 -0.130 0.000 0.993 17 E CA 1.195 57.572 56.400 -0.039 0.000 0.819 17 E CB -0.190 29.495 29.700 -0.026 0.000 0.745 17 E HN 0.440 nan 8.360 nan 0.000 0.477 18 N N 0.119 118.645 118.700 -0.290 0.000 2.192 18 N HA -0.213 4.524 4.740 -0.006 0.000 0.188 18 N C 0.988 176.196 175.510 -0.502 0.000 1.013 18 N CA 1.338 54.095 53.050 -0.488 0.000 0.863 18 N CB -0.133 37.903 38.487 -0.752 0.000 0.990 18 N HN 0.206 nan 8.380 nan 0.000 0.430 19 Y N -0.675 119.580 120.300 -0.074 0.000 2.466 19 Y HA 0.315 4.864 4.550 -0.002 0.000 0.272 19 Y C 0.837 176.716 175.900 -0.034 0.000 1.169 19 Y CA -0.710 57.361 58.100 -0.048 0.000 1.285 19 Y CB -0.348 38.087 38.460 -0.042 0.000 1.078 19 Y HN 0.020 nan 8.280 nan 0.000 0.523 20 C N 1.756 121.086 119.300 0.050 0.000 2.656 20 C HA 0.079 4.536 4.460 -0.006 0.000 0.391 20 C C 0.998 175.994 174.990 0.011 0.000 1.300 20 C CA -1.036 58.001 59.018 0.032 0.000 2.302 20 C CB -0.185 27.565 27.740 0.017 0.000 2.655 20 C HN 0.407 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.709 118.700 0.014 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.054 53.050 0.006 0.000 0.885 21 N CB 0.000 38.493 38.487 0.009 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667