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_Y 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 0.000 176.054 176.094 -0.067 0.000 1.182 1 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 Q N 0.314 120.073 119.800 -0.068 0.000 2.821 2 Q HA -0.186 4.154 4.340 0.000 0.000 0.138 2 Q C -0.899 175.021 176.000 -0.133 0.000 1.496 2 Q CA 0.950 56.703 55.803 -0.083 0.000 0.514 2 Q CB -1.280 27.422 28.738 -0.060 0.000 0.674 2 Q HN 0.888 nan 8.270 nan 0.000 0.317 3 c N 5.193 123.684 118.600 -0.181 0.000 2.535 3 c HA 0.559 5.129 4.570 0.000 0.000 0.319 3 c C -1.769 172.070 174.090 -0.419 0.000 1.171 3 c CA -1.163 54.975 56.329 -0.319 0.000 1.394 3 c CB 1.791 44.044 42.510 -0.428 0.000 1.990 3 c HN 0.603 nan 8.230 nan 0.000 0.466 4 P HA 0.081 nan 4.420 nan 0.000 0.265 4 P C 0.288 177.278 177.300 -0.516 0.000 1.193 4 P CA 0.528 63.416 63.100 -0.353 0.000 0.765 4 P CB 0.475 32.021 31.700 -0.256 0.000 0.823 5 H N 2.424 121.395 119.070 -0.164 0.000 2.437 5 H HA -0.203 4.353 4.556 0.000 0.000 0.296 5 H C 1.559 176.843 175.328 -0.073 0.000 1.121 5 H CA 2.149 58.163 56.048 -0.057 0.000 1.255 5 H CB -1.161 28.639 29.762 0.063 0.000 1.366 5 H HN 0.585 nan 8.280 nan 0.000 0.512 6 F N -1.317 118.656 119.950 0.038 0.000 2.451 6 F HA -0.042 4.485 4.527 0.000 0.000 0.299 6 F C 1.949 177.716 175.800 -0.055 0.000 1.101 6 F CA -0.012 57.998 58.000 0.016 0.000 1.436 6 F CB -1.086 37.925 39.000 0.020 0.000 1.074 6 F HN 0.060 nan 8.300 nan 0.000 0.553 7 c N 0.573 118.697 118.600 -0.793 0.000 2.413 7 c HA -0.196 4.374 4.570 0.000 0.000 0.277 7 c C 2.435 176.312 174.090 -0.355 0.000 1.265 7 c CA 1.145 57.009 56.329 -0.775 0.000 1.752 7 c CB -1.500 40.229 42.510 -1.302 0.000 1.998 7 c HN 0.650 nan 8.230 nan 0.000 0.489 8 Y N 0.103 120.421 120.300 0.029 0.000 2.482 8 Y HA 0.164 4.714 4.550 0.000 0.000 0.270 8 Y C 1.445 177.420 175.900 0.126 0.000 1.152 8 Y CA -0.268 57.905 58.100 0.121 0.000 1.292 8 Y CB -0.164 38.326 38.460 0.049 0.000 1.070 8 Y HN 0.429 nan 8.280 nan 0.000 0.528 9 E N 0.665 121.002 120.200 0.227 0.000 2.620 9 E HA 0.290 4.640 4.350 0.000 0.000 0.255 9 E C -0.751 175.962 176.600 0.189 0.000 1.346 9 E CA -0.756 55.763 56.400 0.199 0.000 1.013 9 E CB 0.565 30.384 29.700 0.199 0.000 1.131 9 E HN 0.006 nan 8.360 nan 0.000 0.608 10 L N 0.658 121.975 121.223 0.157 0.000 0.590 10 L HA -0.203 4.137 4.340 0.000 0.000 0.356 10 L C -1.267 175.690 176.870 0.144 0.000 1.004 10 L CA 0.705 55.635 54.840 0.150 0.000 1.223 10 L CB 0.000 42.173 42.059 0.189 0.000 0.012 10 L HN 0.627 nan 8.230 nan 0.000 0.094 11 D N 3.615 124.095 120.400 0.133 0.000 2.943 11 D HA 0.507 5.147 4.640 0.000 0.000 0.249 11 D C -1.150 175.266 176.300 0.193 0.000 1.231 11 D CA 0.791 54.864 54.000 0.121 0.000 0.979 11 D CB -0.085 40.767 40.800 0.086 0.000 1.053 11 D HN 0.520 nan 8.370 nan 0.000 0.504 12 Y N -0.615 119.684 120.300 -0.002 0.000 2.598 12 Y HA 0.115 4.665 4.550 0.000 0.000 0.333 12 Y C -1.399 174.447 175.900 -0.089 0.000 1.196 12 Y CA -1.005 57.072 58.100 -0.039 0.000 1.145 12 Y CB 1.023 39.481 38.460 -0.004 0.000 1.349 12 Y HN -0.113 nan 8.280 nan 0.000 0.469 13 E N 5.013 124.591 120.200 -1.038 0.000 1.856 13 E HA 0.163 4.513 4.350 0.000 0.000 0.263 13 E C 0.284 176.433 176.600 -0.751 0.000 1.137 13 E CA -0.145 55.660 56.400 -0.992 0.000 1.007 13 E CB 0.647 29.669 29.700 -1.131 0.000 1.117 13 E HN 0.592 nan 8.360 nan 0.000 0.438 14 L N 1.821 122.918 121.223 -0.211 0.000 2.072 14 L HA -0.070 4.270 4.340 0.000 0.000 0.205 14 L C 0.644 177.603 176.870 0.148 0.000 1.079 14 L CA 1.305 56.218 54.840 0.122 0.000 0.752 14 L CB 0.162 42.413 42.059 0.319 0.000 0.906 14 L HN 0.447 nan 8.230 nan 0.000 0.436 15 c N -0.719 117.986 118.600 0.176 0.000 2.480 15 c HA 0.364 4.934 4.570 0.000 0.000 0.344 15 c C -1.784 172.369 174.090 0.106 0.000 1.380 15 c CA -1.165 55.194 56.329 0.049 0.000 2.386 15 c CB -0.370 41.991 42.510 -0.249 0.000 2.210 15 c HN 0.230 nan 8.230 nan 0.000 0.640 16 P HA 0.129 nan 4.420 nan 0.000 0.270 16 P C 0.119 177.456 177.300 0.062 0.000 1.223 16 P CA 0.148 63.260 63.100 0.020 0.000 0.785 16 P CB 0.411 32.094 31.700 -0.028 0.000 0.923 17 D N 0.341 120.794 120.400 0.088 0.000 2.116 17 D HA -0.165 4.475 4.640 0.000 0.000 0.193 17 D C 1.929 178.269 176.300 0.066 0.000 0.998 17 D CA 1.096 55.170 54.000 0.124 0.000 0.836 17 D CB -0.869 39.969 40.800 0.063 0.000 0.951 17 D HN 0.122 nan 8.370 nan 0.000 0.449 18 V N 0.622 120.536 119.914 -0.001 0.000 2.357 18 V HA -0.374 3.746 4.120 0.000 0.000 0.257 18 V C 2.259 178.306 176.094 -0.079 0.000 1.082 18 V CA 2.186 64.466 62.300 -0.034 0.000 1.078 18 V CB -0.618 31.177 31.823 -0.047 0.000 0.663 18 V HN 0.318 nan 8.190 nan 0.000 0.455 19 c N -0.197 118.290 118.600 -0.187 0.000 2.455 19 c HA -0.137 4.433 4.570 0.000 0.000 0.281 19 c C 2.272 176.240 174.090 -0.204 0.000 1.237 19 c CA 1.298 57.440 56.329 -0.312 0.000 1.726 19 c CB -1.650 40.419 42.510 -0.735 0.000 2.068 19 c HN 0.706 nan 8.230 nan 0.000 0.466 20 Y N 1.361 121.719 120.300 0.097 0.000 2.665 20 Y HA 0.232 4.782 4.550 0.000 0.000 0.320 20 Y C 1.307 177.212 175.900 0.007 0.000 1.204 20 Y CA 0.074 58.217 58.100 0.072 0.000 1.315 20 Y CB -1.288 37.194 38.460 0.038 0.000 1.033 20 Y HN 0.116 nan 8.280 nan 0.000 0.509 21 V N 0.000 119.959 119.914 0.075 0.000 2.409 21 V HA 0.000 4.120 4.120 0.000 0.000 0.244 21 V CA 0.000 62.321 62.300 0.035 0.000 1.235 21 V CB 0.000 31.826 31.823 0.004 0.000 1.184 21 V HN 0.000 nan 8.190 nan 0.000 0.556