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 3gky_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCHSI cSLYQVENYC 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 0.000 174.707 174.900 -0.322 0.000 0.946 1 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 2 I N 0.200 120.283 120.570 -0.813 0.000 2.286 2 I HA -0.114 4.056 4.170 0.000 0.000 0.248 2 I C 2.338 178.168 176.117 -0.480 0.000 1.115 2 I CA 1.406 62.033 61.300 -1.121 0.000 1.392 2 I CB -0.039 37.290 38.000 -1.117 0.000 1.065 2 I HN 0.263 nan 8.210 nan 0.000 0.418 3 V N 1.132 120.848 119.914 -0.331 0.000 2.295 3 V HA -0.313 3.807 4.120 0.000 0.000 0.246 3 V C 2.448 178.358 176.094 -0.306 0.000 1.049 3 V CA 2.322 64.471 62.300 -0.251 0.000 1.024 3 V CB -0.840 30.876 31.823 -0.178 0.000 0.648 3 V HN 0.555 nan 8.190 nan 0.000 0.447 4 E N -0.231 119.815 120.200 -0.256 0.000 2.171 4 E HA -0.329 4.021 4.350 0.000 0.000 0.197 4 E C 2.229 178.670 176.600 -0.264 0.000 0.997 4 E CA 2.018 58.267 56.400 -0.252 0.000 0.810 4 E CB -0.034 29.613 29.700 -0.089 0.000 0.738 4 E HN 0.732 nan 8.360 nan 0.000 0.467 5 Q N -1.127 118.572 119.800 -0.168 0.000 2.390 5 Q HA 0.011 4.351 4.340 0.000 0.000 0.216 5 Q C 1.654 177.611 176.000 -0.072 0.000 0.916 5 Q CA 0.827 56.593 55.803 -0.061 0.000 0.911 5 Q CB 0.331 29.110 28.738 0.069 0.000 1.035 5 Q HN 0.374 nan 8.270 nan 0.000 0.541 6 c N -0.200 118.325 118.600 -0.124 0.000 2.696 6 c HA 0.228 4.798 4.570 0.000 0.000 0.264 6 c C 2.135 176.173 174.090 -0.087 0.000 1.288 6 c CA -0.431 55.852 56.329 -0.077 0.000 1.717 6 c CB -0.696 41.766 42.510 -0.081 0.000 1.893 6 c HN 0.641 nan 8.230 nan 0.000 0.577 7 C N -0.541 118.660 119.300 -0.166 0.000 2.551 7 C HA 0.060 4.520 4.460 0.000 0.000 0.277 7 C C 2.303 177.314 174.990 0.034 0.000 1.349 7 C CA 0.607 59.566 59.018 -0.097 0.000 1.750 7 C CB -1.388 26.272 27.740 -0.134 0.000 2.058 7 C HN 0.710 nan 8.230 nan 0.000 0.518 8 H N -0.557 118.509 119.070 -0.006 0.000 2.399 8 H HA 0.092 4.648 4.556 0.000 0.000 0.300 8 H C 0.822 176.153 175.328 0.005 0.000 1.048 8 H CA 0.582 56.630 56.048 -0.000 0.000 1.370 8 H CB 0.244 30.007 29.762 0.002 0.000 1.428 8 H HN 0.256 nan 8.280 nan 0.000 0.534 9 S N 0.552 116.326 115.700 0.123 0.000 2.568 9 S HA 0.283 4.754 4.470 0.000 0.000 0.302 9 S C -0.417 174.210 174.600 0.046 0.000 1.082 9 S CA -0.822 57.423 58.200 0.075 0.000 1.009 9 S CB 2.353 65.596 63.200 0.073 0.000 1.069 9 S HN 0.209 nan 8.310 nan 0.000 0.500 10 I N 1.660 122.255 120.570 0.042 0.000 2.556 10 I HA 0.255 4.426 4.170 0.000 0.000 0.284 10 I C -0.917 175.225 176.117 0.042 0.000 1.114 10 I CA -0.160 61.161 61.300 0.034 0.000 1.418 10 I CB 0.008 38.028 38.000 0.032 0.000 1.394 10 I HN 0.540 nan 8.210 nan 0.000 0.552 11 c N 6.570 125.194 118.600 0.040 0.000 2.351 11 c HA 0.479 5.049 4.570 0.000 0.000 0.326 11 c C 0.641 174.765 174.090 0.056 0.000 1.272 11 c CA -0.586 55.778 56.329 0.059 0.000 1.650 11 c CB 0.973 43.523 42.510 0.067 0.000 2.257 11 c HN 0.893 nan 8.230 nan 0.000 0.505 12 S N 2.810 118.559 115.700 0.082 0.000 2.634 12 S HA 0.248 4.718 4.470 0.000 0.000 0.261 12 S C 1.092 175.708 174.600 0.026 0.000 1.271 12 S CA -0.467 57.782 58.200 0.080 0.000 0.985 12 S CB 0.269 63.583 63.200 0.190 0.000 0.968 12 S HN 0.876 nan 8.310 nan 0.000 0.568 13 L N -0.160 121.007 121.223 -0.093 0.000 2.131 13 L HA -0.051 4.289 4.340 0.000 0.000 0.210 13 L C 1.965 178.723 176.870 -0.186 0.000 1.092 13 L CA 1.397 56.128 54.840 -0.182 0.000 0.759 13 L CB -0.673 41.201 42.059 -0.308 0.000 0.903 13 L HN 0.756 nan 8.230 nan 0.000 0.435 14 Y N 0.786 121.097 120.300 0.020 0.000 2.181 14 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 14 Y C 2.812 178.721 175.900 0.014 0.000 1.146 14 Y CA 1.914 60.020 58.100 0.011 0.000 1.164 14 Y CB -0.698 37.765 38.460 0.005 0.000 0.982 14 Y HN 0.321 nan 8.280 nan 0.000 0.515 15 Q N -0.646 119.258 119.800 0.174 0.000 2.167 15 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 15 Q C 2.305 178.406 176.000 0.168 0.000 0.970 15 Q CA 1.499 57.382 55.803 0.134 0.000 0.855 15 Q CB -0.203 28.618 28.738 0.138 0.000 0.911 15 Q HN 0.332 nan 8.270 nan 0.000 0.438 16 V N 0.969 120.973 119.914 0.150 0.000 2.453 16 V HA -0.236 3.885 4.120 0.000 0.000 0.247 16 V C 2.100 178.297 176.094 0.171 0.000 1.048 16 V CA 1.884 64.300 62.300 0.193 0.000 1.049 16 V CB -0.490 31.378 31.823 0.075 0.000 0.672 16 V HN 0.400 nan 8.190 nan 0.000 0.457 17 E N 0.610 120.851 120.200 0.069 0.000 2.209 17 E HA -0.255 4.095 4.350 0.000 0.000 0.196 17 E C 1.950 178.552 176.600 0.003 0.000 0.993 17 E CA 1.227 57.648 56.400 0.034 0.000 0.819 17 E CB -0.089 29.620 29.700 0.014 0.000 0.745 17 E HN 0.609 nan 8.360 nan 0.000 0.477 18 N N -0.076 118.587 118.700 -0.060 0.000 2.272 18 N HA -0.186 4.554 4.740 0.000 0.000 0.185 18 N C 0.811 176.118 175.510 -0.337 0.000 1.014 18 N CA 1.075 53.983 53.050 -0.238 0.000 0.870 18 N CB -0.250 38.000 38.487 -0.395 0.000 0.975 18 N HN 0.384 nan 8.380 nan 0.000 0.433 19 Y N 0.240 120.542 120.300 0.003 0.000 2.490 19 Y HA 0.163 4.713 4.550 0.000 0.000 0.281 19 Y C 1.206 177.104 175.900 -0.004 0.000 1.174 19 Y CA -0.675 57.423 58.100 -0.003 0.000 1.295 19 Y CB -0.235 38.220 38.460 -0.008 0.000 1.062 19 Y HN -0.072 nan 8.280 nan 0.000 0.522 20 C N 1.114 120.464 119.300 0.082 0.000 2.649 20 C HA 0.075 4.535 4.460 0.000 0.000 0.377 20 C C 1.120 176.131 174.990 0.034 0.000 1.321 20 C CA -0.784 58.266 59.018 0.053 0.000 2.368 20 C CB 0.071 27.828 27.740 0.028 0.000 2.597 20 C HN 0.473 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667