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 1ucy_1_M DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.166 109.975 108.800 0.015 0.000 2.184 2 G HA2 -0.204 3.756 3.960 0.001 0.000 0.264 2 G HA3 -0.204 3.756 3.960 0.001 0.000 0.264 2 G C -0.246 174.669 174.900 0.025 0.000 0.975 2 G CA 0.568 45.677 45.100 0.016 0.000 0.642 2 G HN 1.364 nan 8.290 nan 0.000 0.536 3 L N 1.617 122.857 121.223 0.030 0.000 2.287 3 L HA 0.404 4.744 4.340 0.001 0.000 0.280 3 L C 1.039 177.942 176.870 0.056 0.000 1.055 3 L CA -0.794 54.070 54.840 0.040 0.000 0.863 3 L CB 0.778 42.856 42.059 0.030 0.000 1.245 3 L HN 0.097 nan 8.230 nan 0.000 0.432 4 R N 3.795 124.348 120.500 0.088 0.000 2.446 4 R HA 0.023 4.363 4.340 0.001 0.000 0.314 4 R C -1.450 174.915 176.300 0.109 0.000 1.003 4 R CA -1.366 54.812 56.100 0.130 0.000 1.018 4 R CB 0.400 30.843 30.300 0.239 0.000 0.945 4 R HN 0.302 nan 8.270 nan 0.000 0.419 5 P HA -0.209 nan 4.420 nan 0.000 0.216 5 P C 0.565 177.842 177.300 -0.038 0.000 1.154 5 P CA 1.293 64.401 63.100 0.014 0.000 0.865 5 P CB 0.231 31.936 31.700 0.009 0.000 0.789 6 L N -4.163 117.009 121.223 -0.084 0.000 2.592 6 L HA 0.148 4.488 4.340 0.001 0.000 0.227 6 L C 1.271 177.761 176.870 -0.633 0.000 1.127 6 L CA 1.193 55.832 54.840 -0.335 0.000 0.884 6 L CB -0.717 41.082 42.059 -0.433 0.000 1.065 6 L HN -0.067 nan 8.230 nan 0.000 0.457 7 F N -1.423 118.527 119.950 -0.000 0.000 2.009 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.228 7 F C 2.144 177.945 175.800 -0.000 0.000 1.168 7 F CA -0.188 57.812 58.000 -0.000 0.000 1.286 7 F CB -0.360 38.640 39.000 -0.000 0.000 1.725 7 F HN -0.252 nan 8.300 nan 0.000 0.418 8 E N 1.068 121.399 120.200 0.218 0.000 2.097 8 E HA -0.174 4.176 4.350 0.001 0.000 0.196 8 E C 1.889 178.527 176.600 0.064 0.000 1.000 8 E CA 1.434 57.901 56.400 0.112 0.000 0.804 8 E CB -0.210 29.541 29.700 0.085 0.000 0.740 8 E HN 0.075 nan 8.360 nan 0.000 0.454 9 K N 0.456 120.885 120.400 0.049 0.000 2.097 9 K HA -0.065 4.255 4.320 0.001 0.000 0.206 9 K C 1.162 177.762 176.600 0.001 0.000 1.049 9 K CA 1.065 57.363 56.287 0.018 0.000 0.933 9 K CB -0.044 32.461 32.500 0.008 0.000 0.717 9 K HN 0.123 nan 8.250 nan 0.000 0.442 10 K N 1.398 121.789 120.400 -0.014 0.000 2.493 10 K HA 0.091 4.411 4.320 0.001 0.000 0.207 10 K C -0.383 176.211 176.600 -0.010 0.000 1.033 10 K CA -0.130 56.138 56.287 -0.031 0.000 1.161 10 K CB 0.560 33.012 32.500 -0.081 0.000 0.873 10 K HN -0.014 nan 8.250 nan 0.000 0.491 11 Q N -0.519 119.292 119.800 0.018 0.000 2.457 11 Q HA -0.177 4.163 4.340 0.001 0.000 0.283 11 Q C -0.459 175.569 176.000 0.047 0.000 1.234 11 Q CA 0.762 56.584 55.803 0.032 0.000 0.877 11 Q CB -2.338 26.410 28.738 0.018 0.000 1.250 11 Q HN 0.175 nan 8.270 nan 0.000 0.481 12 V N 0.178 120.136 119.914 0.075 0.000 2.547 12 V HA 0.352 4.473 4.120 0.001 0.000 0.299 12 V C 0.815 177.072 176.094 0.271 0.000 1.040 12 V CA -0.589 61.786 62.300 0.124 0.000 0.913 12 V CB 2.219 34.054 31.823 0.019 0.000 0.992 12 V HN 0.184 nan 8.190 nan 0.000 0.449 13 Q N 1.552 121.488 119.800 0.226 0.000 2.738 13 Q HA 0.488 4.829 4.340 0.001 0.000 0.197 13 Q C 1.240 177.343 176.000 0.172 0.000 1.012 13 Q CA -0.089 55.810 55.803 0.161 0.000 0.968 13 Q CB 1.340 30.122 28.738 0.074 0.000 1.590 13 Q HN 0.842 nan 8.270 nan 0.000 0.490 14 G N 0.201 108.999 108.800 -0.002 0.000 2.557 14 G HA2 0.007 3.967 3.960 0.001 0.000 0.213 14 G HA3 0.007 3.967 3.960 0.001 0.000 0.213 14 G C 0.331 175.230 174.900 -0.002 0.000 1.221 14 G CA 0.301 45.400 45.100 -0.002 0.000 0.832 14 G HN 0.491 nan 8.290 nan 0.000 0.556 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 0.001 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535