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 3kq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVHQcCHSI 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 I N 0.212 120.655 120.570 -0.211 0.000 2.394 2 I HA -0.075 4.095 4.170 0.000 0.000 0.251 2 I C 2.357 178.279 176.117 -0.325 0.000 1.136 2 I CA 1.110 62.072 61.300 -0.563 0.000 1.425 2 I CB -0.027 37.283 38.000 -1.151 0.000 1.079 2 I HN 0.255 nan 8.210 nan 0.000 0.425 3 V N 0.627 120.387 119.914 -0.256 0.000 2.295 3 V HA -0.343 3.777 4.120 0.000 0.000 0.246 3 V C 2.422 178.267 176.094 -0.414 0.000 1.049 3 V CA 2.500 64.628 62.300 -0.286 0.000 1.024 3 V CB -1.011 30.659 31.823 -0.256 0.000 0.648 3 V HN 0.600 nan 8.190 nan 0.000 0.447 4 H N -0.648 118.174 119.070 -0.412 0.000 2.462 4 H HA -0.075 4.481 4.556 0.000 0.000 0.292 4 H C 2.302 177.565 175.328 -0.108 0.000 1.049 4 H CA 1.264 57.091 56.048 -0.368 0.000 1.334 4 H CB 0.210 29.901 29.762 -0.118 0.000 1.404 4 H HN 0.302 nan 8.280 nan 0.000 0.544 5 Q N -0.678 119.088 119.800 -0.056 0.000 2.096 5 Q HA -0.011 4.329 4.340 0.000 0.000 0.197 5 Q C 2.086 178.055 176.000 -0.051 0.000 0.964 5 Q CA 1.322 57.122 55.803 -0.004 0.000 0.838 5 Q CB -0.102 28.720 28.738 0.139 0.000 0.906 5 Q HN 0.547 nan 8.270 nan 0.000 0.444 6 c N -1.365 117.179 118.600 -0.093 0.000 3.188 6 c HA 0.216 4.786 4.570 0.000 0.000 0.315 6 c C 2.553 176.596 174.090 -0.078 0.000 1.285 6 c CA -0.591 55.696 56.329 -0.070 0.000 1.729 6 c CB -0.561 41.904 42.510 -0.076 0.000 2.257 6 c HN 0.635 nan 8.230 nan 0.000 0.645 7 C N 0.151 119.381 119.300 -0.117 0.000 2.469 7 C HA 0.156 4.616 4.460 0.000 0.000 0.309 7 C C 2.514 177.535 174.990 0.051 0.000 1.385 7 C CA 0.958 59.946 59.018 -0.049 0.000 1.890 7 C CB -1.263 26.434 27.740 -0.070 0.000 2.245 7 C HN 0.672 nan 8.230 nan 0.000 0.530 8 H N 0.185 119.173 119.070 -0.135 0.000 2.363 8 H HA 0.097 4.653 4.556 -0.000 0.000 0.301 8 H C 1.135 176.348 175.328 -0.191 0.000 1.074 8 H CA 1.002 56.945 56.048 -0.175 0.000 1.354 8 H CB 0.152 29.747 29.762 -0.278 0.000 1.397 8 H HN 0.368 nan 8.280 nan 0.000 0.516 9 S N -0.011 115.625 115.700 -0.106 0.000 2.766 9 S HA 0.411 4.881 4.470 0.000 0.000 0.307 9 S C -0.116 174.460 174.600 -0.040 0.000 1.121 9 S CA -0.767 57.383 58.200 -0.084 0.000 0.980 9 S CB 1.802 64.933 63.200 -0.115 0.000 1.159 9 S HN 0.068 nan 8.310 nan 0.000 0.546 10 I N 0.982 121.542 120.570 -0.016 0.000 2.392 10 I HA 0.344 4.514 4.170 0.000 0.000 0.295 10 I C -0.753 175.375 176.117 0.019 0.000 0.985 10 I CA -0.339 60.962 61.300 0.001 0.000 1.221 10 I CB 1.024 39.028 38.000 0.007 0.000 1.366 10 I HN 0.430 nan 8.210 nan 0.000 0.467 11 c N 4.225 122.842 118.600 0.029 0.000 2.382 11 c HA 0.473 5.043 4.570 0.000 0.000 0.327 11 c C 0.705 174.833 174.090 0.063 0.000 1.250 11 c CA -0.665 55.700 56.329 0.059 0.000 1.707 11 c CB 1.182 43.740 42.510 0.079 0.000 2.272 11 c HN 0.867 nan 8.230 nan 0.000 0.506 12 S N 2.358 118.108 115.700 0.084 0.000 2.614 12 S HA 0.261 4.731 4.470 0.000 0.000 0.265 12 S C 0.962 175.623 174.600 0.103 0.000 1.303 12 S CA -0.493 57.759 58.200 0.087 0.000 1.000 12 S CB 0.395 63.656 63.200 0.101 0.000 0.935 12 S HN 0.709 nan 8.310 nan 0.000 0.551 13 L N 1.129 122.407 121.223 0.091 0.000 2.043 13 L HA -0.083 4.257 4.340 0.000 0.000 0.212 13 L C 2.152 179.074 176.870 0.088 0.000 1.075 13 L CA 2.053 56.939 54.840 0.077 0.000 0.752 13 L CB -1.451 40.647 42.059 0.064 0.000 0.891 13 L HN 0.896 nan 8.230 nan 0.000 0.432 14 Y N 0.289 120.599 120.300 0.017 0.000 2.165 14 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 14 Y C 2.523 178.427 175.900 0.007 0.000 1.155 14 Y CA 2.274 60.379 58.100 0.008 0.000 1.164 14 Y CB -0.307 38.154 38.460 0.001 0.000 0.978 14 Y HN 0.421 nan 8.280 nan 0.000 0.513 15 Q N -0.841 119.083 119.800 0.206 0.000 2.167 15 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 15 Q C 2.090 178.140 176.000 0.083 0.000 0.970 15 Q CA 1.216 57.099 55.803 0.134 0.000 0.855 15 Q CB -0.212 28.640 28.738 0.190 0.000 0.911 15 Q HN 0.427 nan 8.270 nan 0.000 0.438 16 L N 1.301 122.584 121.223 0.100 0.000 2.093 16 L HA -0.126 4.214 4.340 0.000 0.000 0.208 16 L C 1.654 178.583 176.870 0.098 0.000 1.085 16 L CA 1.724 56.660 54.840 0.159 0.000 0.755 16 L CB -0.220 41.890 42.059 0.086 0.000 0.904 16 L HN 0.142 nan 8.230 nan 0.000 0.435 17 E N -0.822 119.336 120.200 -0.070 0.000 2.338 17 E HA -0.191 4.159 4.350 0.000 0.000 0.197 17 E C 1.624 178.083 176.600 -0.234 0.000 1.007 17 E CA 0.855 57.165 56.400 -0.150 0.000 0.849 17 E CB -0.274 29.285 29.700 -0.236 0.000 0.774 17 E HN 0.660 nan 8.360 nan 0.000 0.506 18 N N -0.133 118.356 118.700 -0.351 0.000 2.443 18 N HA -0.144 4.596 4.740 0.000 0.000 0.184 18 N C 0.503 175.661 175.510 -0.586 0.000 1.037 18 N CA 0.612 53.353 53.050 -0.514 0.000 0.896 18 N CB 0.056 38.154 38.487 -0.650 0.000 0.959 18 N HN 0.221 nan 8.380 nan 0.000 0.442 19 Y N -0.279 119.977 120.300 -0.072 0.000 2.524 19 Y HA 0.263 4.813 4.550 -0.000 0.000 0.266 19 Y C 0.511 176.383 175.900 -0.047 0.000 1.180 19 Y CA -0.827 57.244 58.100 -0.049 0.000 1.244 19 Y CB -0.139 38.298 38.460 -0.039 0.000 1.125 19 Y HN 0.001 nan 8.280 nan 0.000 0.524 20 C N 1.479 120.784 119.300 0.008 0.000 2.459 20 C HA 0.241 4.701 4.460 0.000 0.000 0.374 20 C C 0.874 175.853 174.990 -0.019 0.000 1.241 20 C CA -1.055 57.962 59.018 -0.002 0.000 2.352 20 C CB 0.135 27.856 27.740 -0.031 0.000 2.490 20 C HN 0.406 nan 8.230 nan 0.000 0.583 21 N N 0.000 118.695 118.700 -0.009 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 21 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667