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 1rpq_1_X DATA FIRST_RESID 1 DATA SEQUENCE VQcPHFcYEL DYELcPDVcY V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.064 176.094 -0.050 0.000 1.182 1 V CA 0.000 62.273 62.300 -0.046 0.000 1.235 1 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 2 Q N 2.571 122.341 119.800 -0.050 0.000 2.279 2 Q HA 0.756 5.096 4.340 0.000 0.000 0.256 2 Q C -0.441 175.522 176.000 -0.062 0.000 0.937 2 Q CA -0.427 55.344 55.803 -0.052 0.000 0.933 2 Q CB 1.789 30.495 28.738 -0.053 0.000 1.189 2 Q HN 0.731 nan 8.270 nan 0.000 0.417 3 c N 3.805 122.376 118.600 -0.049 0.000 2.399 3 c HA 0.628 5.198 4.570 0.000 0.000 0.348 3 c C -1.878 172.116 174.090 -0.160 0.000 1.183 3 c CA -1.311 54.931 56.329 -0.146 0.000 2.023 3 c CB 0.851 43.204 42.510 -0.262 0.000 2.361 3 c HN 0.814 nan 8.230 nan 0.000 0.521 4 P HA 0.090 nan 4.420 nan 0.000 0.269 4 P C 0.155 177.288 177.300 -0.279 0.000 1.209 4 P CA 0.443 63.385 63.100 -0.264 0.000 0.776 4 P CB 0.435 31.877 31.700 -0.430 0.000 0.876 5 H N 2.442 121.446 119.070 -0.110 0.000 2.297 5 H HA -0.240 4.316 4.556 0.000 0.000 0.289 5 H C 1.600 176.934 175.328 0.010 0.000 1.105 5 H CA 2.710 58.774 56.048 0.028 0.000 1.219 5 H CB -1.335 28.473 29.762 0.078 0.000 1.351 5 H HN 0.621 nan 8.280 nan 0.000 0.481 6 F N -0.690 119.362 119.950 0.170 0.000 2.481 6 F HA -0.172 4.355 4.527 0.000 0.000 0.297 6 F C 1.761 177.555 175.800 -0.011 0.000 1.095 6 F CA 0.294 58.339 58.000 0.075 0.000 1.465 6 F CB -1.142 37.883 39.000 0.042 0.000 1.098 6 F HN 0.104 nan 8.300 nan 0.000 0.585 7 c N 0.069 118.424 118.600 -0.408 0.000 2.457 7 c HA -0.096 4.474 4.570 0.000 0.000 0.278 7 c C 2.259 176.163 174.090 -0.310 0.000 1.309 7 c CA 0.760 56.800 56.329 -0.482 0.000 1.735 7 c CB -1.287 40.583 42.510 -1.066 0.000 1.992 7 c HN 0.656 nan 8.230 nan 0.000 0.493 8 Y N -0.038 120.333 120.300 0.118 0.000 2.535 8 Y HA 0.155 4.705 4.550 0.000 0.000 0.266 8 Y C 2.061 178.023 175.900 0.102 0.000 1.088 8 Y CA 0.202 58.382 58.100 0.134 0.000 1.285 8 Y CB -0.480 38.030 38.460 0.083 0.000 1.166 8 Y HN 0.255 nan 8.280 nan 0.000 0.525 9 E N 0.900 121.255 120.200 0.258 0.000 2.463 9 E HA 0.147 4.497 4.350 0.000 0.000 0.191 9 E C -0.257 176.440 176.600 0.162 0.000 1.083 9 E CA 0.072 56.592 56.400 0.200 0.000 0.872 9 E CB 0.153 29.980 29.700 0.211 0.000 0.966 9 E HN 0.354 nan 8.360 nan 0.000 0.491 10 L N -0.476 120.840 121.223 0.156 0.000 2.286 10 L HA 0.234 4.574 4.340 0.000 0.000 0.265 10 L C 0.567 177.501 176.870 0.107 0.000 1.012 10 L CA -0.767 54.151 54.840 0.130 0.000 0.818 10 L CB 1.505 43.653 42.059 0.148 0.000 1.337 10 L HN -0.096 nan 8.230 nan 0.000 0.438 11 D N -0.584 119.878 120.400 0.103 0.000 2.095 11 D HA -0.192 4.448 4.640 0.000 0.000 0.192 11 D C -0.139 176.251 176.300 0.150 0.000 0.990 11 D CA 1.643 55.704 54.000 0.103 0.000 0.836 11 D CB -0.127 40.726 40.800 0.089 0.000 0.979 11 D HN 0.255 nan 8.370 nan 0.000 0.447 12 Y N 1.523 121.828 120.300 0.008 0.000 2.307 12 Y HA 0.203 4.753 4.550 0.000 0.000 0.324 12 Y C -0.213 175.688 175.900 0.001 0.000 1.238 12 Y CA -1.311 56.785 58.100 -0.008 0.000 1.280 12 Y CB 0.639 39.099 38.460 -0.000 0.000 1.248 12 Y HN -0.077 nan 8.280 nan 0.000 0.508 13 E N 5.583 125.449 120.200 -0.557 0.000 2.044 13 E HA 0.109 4.459 4.350 0.000 0.000 0.282 13 E C -0.156 176.041 176.600 -0.672 0.000 1.031 13 E CA -0.156 55.922 56.400 -0.536 0.000 0.824 13 E CB 0.784 30.036 29.700 -0.747 0.000 1.076 13 E HN 0.555 nan 8.360 nan 0.000 0.395 14 L N 2.318 123.398 121.223 -0.239 0.000 2.529 14 L HA 0.076 4.416 4.340 0.000 0.000 0.223 14 L C 0.383 177.264 176.870 0.018 0.000 1.113 14 L CA 0.513 55.282 54.840 -0.117 0.000 0.861 14 L CB 0.056 42.153 42.059 0.064 0.000 1.012 14 L HN 0.536 nan 8.230 nan 0.000 0.461 15 c N -0.350 118.270 118.600 0.034 0.000 2.347 15 c HA 0.481 5.051 4.570 0.000 0.000 0.366 15 c C -1.707 172.339 174.090 -0.073 0.000 1.241 15 c CA -1.148 55.129 56.329 -0.088 0.000 2.360 15 c CB 0.480 42.775 42.510 -0.358 0.000 2.290 15 c HN 0.183 nan 8.230 nan 0.000 0.587 16 P HA 0.153 nan 4.420 nan 0.000 0.272 16 P C 0.352 177.586 177.300 -0.110 0.000 1.240 16 P CA -0.023 63.030 63.100 -0.078 0.000 0.791 16 P CB 0.437 32.091 31.700 -0.075 0.000 0.978 17 D N 0.058 120.453 120.400 -0.007 0.000 2.172 17 D HA -0.147 4.493 4.640 0.000 0.000 0.196 17 D C 1.717 177.999 176.300 -0.030 0.000 0.999 17 D CA 1.132 55.155 54.000 0.039 0.000 0.856 17 D CB -0.367 40.461 40.800 0.046 0.000 0.934 17 D HN 0.041 nan 8.370 nan 0.000 0.453 18 V N 0.128 119.996 119.914 -0.077 0.000 3.026 18 V HA -0.201 3.919 4.120 0.000 0.000 0.265 18 V C 1.987 177.994 176.094 -0.144 0.000 1.121 18 V CA 1.093 63.344 62.300 -0.082 0.000 1.142 18 V CB -0.367 31.416 31.823 -0.067 0.000 0.730 18 V HN 0.309 nan 8.190 nan 0.000 0.503 19 c N -0.871 117.530 118.600 -0.332 0.000 2.485 19 c HA 0.040 4.610 4.570 0.000 0.000 0.277 19 c C 2.119 176.027 174.090 -0.303 0.000 1.376 19 c CA 0.388 56.445 56.329 -0.453 0.000 1.759 19 c CB -1.074 40.843 42.510 -0.988 0.000 1.970 19 c HN 0.712 nan 8.230 nan 0.000 0.509 20 Y N -0.216 120.130 120.300 0.077 0.000 2.509 20 Y HA 0.300 4.850 4.550 0.000 0.000 0.270 20 Y C 1.402 177.337 175.900 0.059 0.000 1.103 20 Y CA -0.128 58.030 58.100 0.096 0.000 1.278 20 Y CB -0.122 38.363 38.460 0.041 0.000 1.087 20 Y HN -0.072 nan 8.280 nan 0.000 0.542 21 V N 0.000 119.997 119.914 0.138 0.000 2.409 21 V HA 0.000 4.120 4.120 0.000 0.000 0.244 21 V CA 0.000 62.350 62.300 0.083 0.000 1.235 21 V CB 0.000 31.856 31.823 0.055 0.000 1.184 21 V HN 0.000 nan 8.190 nan 0.000 0.556