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 1qiz_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 2 I N 0.282 120.770 120.570 -0.136 0.000 2.145 2 I HA -0.213 3.956 4.170 -0.001 0.000 0.244 2 I C 2.599 178.600 176.117 -0.194 0.000 1.075 2 I CA 2.460 63.542 61.300 -0.363 0.000 1.332 2 I CB -0.084 37.530 38.000 -0.643 0.000 1.033 2 I HN 0.302 nan 8.210 nan 0.000 0.410 3 V N 0.354 120.191 119.914 -0.129 0.000 2.295 3 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 3 V C 2.424 178.488 176.094 -0.051 0.000 1.049 3 V CA 2.233 64.484 62.300 -0.082 0.000 1.024 3 V CB -0.937 30.848 31.823 -0.063 0.000 0.648 3 V HN 0.432 nan 8.190 nan 0.000 0.447 4 E N -0.133 120.046 120.200 -0.035 0.000 2.107 4 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 4 E C 2.404 178.999 176.600 -0.008 0.000 0.982 4 E CA 0.920 57.311 56.400 -0.016 0.000 0.809 4 E CB -0.206 29.491 29.700 -0.006 0.000 0.756 4 E HN 0.609 nan 8.360 nan 0.000 0.459 5 Q N -0.680 119.117 119.800 -0.004 0.000 2.062 5 Q HA -0.014 4.325 4.340 -0.001 0.000 0.196 5 Q C 1.955 177.956 176.000 0.002 0.000 0.967 5 Q CA 1.128 56.939 55.803 0.015 0.000 0.832 5 Q CB -0.241 28.531 28.738 0.057 0.000 0.899 5 Q HN 0.352 nan 8.270 nan 0.000 0.442 6 c N -0.543 118.042 118.600 -0.026 0.000 2.906 6 c HA 0.226 4.795 4.570 -0.001 0.000 0.274 6 c C 2.044 176.116 174.090 -0.030 0.000 1.257 6 c CA -0.650 55.662 56.329 -0.028 0.000 1.695 6 c CB -0.602 41.875 42.510 -0.055 0.000 1.958 6 c HN 0.498 nan 8.230 nan 0.000 0.619 7 C N -0.180 119.101 119.300 -0.031 0.000 3.038 7 C HA 0.107 4.566 4.460 -0.001 0.000 0.279 7 C C 2.397 177.378 174.990 -0.015 0.000 1.276 7 C CA 0.554 59.557 59.018 -0.025 0.000 1.697 7 C CB -1.309 26.413 27.740 -0.030 0.000 2.032 7 C HN 0.655 nan 8.230 nan 0.000 0.636 8 T N 0.592 115.139 114.554 -0.011 0.000 3.023 8 T HA 0.097 4.447 4.350 -0.001 0.000 0.249 8 T C 0.655 175.355 174.700 -0.001 0.000 1.050 8 T CA 0.800 62.897 62.100 -0.005 0.000 1.088 8 T CB 0.172 69.038 68.868 -0.003 0.000 0.946 8 T HN 0.601 nan 8.240 nan 0.000 0.480 9 S N 0.622 116.322 115.700 0.001 0.000 2.588 9 S HA 0.639 5.108 4.470 -0.001 0.000 0.275 9 S C -1.068 173.537 174.600 0.007 0.000 1.130 9 S CA -1.081 57.123 58.200 0.006 0.000 0.855 9 S CB 1.362 64.568 63.200 0.011 0.000 1.116 9 S HN 0.030 nan 8.310 nan 0.000 0.472 10 I N 1.455 122.031 120.570 0.010 0.000 2.452 10 I HA 0.196 4.365 4.170 -0.001 0.000 0.287 10 I C 0.414 176.544 176.117 0.020 0.000 1.079 10 I CA -0.680 60.627 61.300 0.012 0.000 1.387 10 I CB -0.406 37.602 38.000 0.013 0.000 1.404 10 I HN 0.706 nan 8.210 nan 0.000 0.522 11 c N 5.630 124.242 118.600 0.021 0.000 2.539 11 c HA 0.387 4.957 4.570 -0.001 0.000 0.392 11 c C 1.318 175.435 174.090 0.044 0.000 1.269 11 c CA -0.413 55.937 56.329 0.036 0.000 2.250 11 c CB 0.802 43.337 42.510 0.042 0.000 2.584 11 c HN 0.954 nan 8.230 nan 0.000 0.589 12 S N 2.505 118.241 115.700 0.059 0.000 2.661 12 S HA 0.339 4.808 4.470 -0.001 0.000 0.265 12 S C 0.971 175.621 174.600 0.082 0.000 1.225 12 S CA -0.577 57.668 58.200 0.074 0.000 0.986 12 S CB 0.256 63.519 63.200 0.105 0.000 1.008 12 S HN 0.629 nan 8.310 nan 0.000 0.565 13 L N -0.471 120.808 121.223 0.093 0.000 2.141 13 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 13 L C 2.449 179.400 176.870 0.135 0.000 1.094 13 L CA 1.503 56.399 54.840 0.094 0.000 0.763 13 L CB -0.694 41.414 42.059 0.081 0.000 0.908 13 L HN 0.800 nan 8.230 nan 0.000 0.437 14 Y N 1.188 121.503 120.300 0.025 0.000 2.200 14 Y HA -0.242 4.307 4.550 -0.002 0.000 0.290 14 Y C 2.625 178.540 175.900 0.025 0.000 1.137 14 Y CA 1.461 59.572 58.100 0.019 0.000 1.163 14 Y CB -0.302 38.164 38.460 0.011 0.000 0.988 14 Y HN 0.169 nan 8.280 nan 0.000 0.518 15 Q N -0.846 118.898 119.800 -0.094 0.000 2.124 15 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 15 Q C 2.072 178.056 176.000 -0.026 0.000 0.977 15 Q CA 1.467 57.185 55.803 -0.141 0.000 0.850 15 Q CB -0.237 28.496 28.738 -0.008 0.000 0.901 15 Q HN 0.355 nan 8.270 nan 0.000 0.429 16 L N 1.111 122.369 121.223 0.057 0.000 2.083 16 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 16 L C 2.281 179.229 176.870 0.130 0.000 1.083 16 L CA 1.671 56.597 54.840 0.144 0.000 0.752 16 L CB -0.772 41.339 42.059 0.086 0.000 0.899 16 L HN 0.258 nan 8.230 nan 0.000 0.433 17 E N -0.112 120.103 120.200 0.024 0.000 2.209 17 E HA -0.287 4.062 4.350 -0.001 0.000 0.196 17 E C 1.829 178.376 176.600 -0.088 0.000 0.993 17 E CA 1.059 57.457 56.400 -0.003 0.000 0.819 17 E CB -0.185 29.528 29.700 0.023 0.000 0.745 17 E HN 0.556 nan 8.360 nan 0.000 0.477 18 N N -0.441 118.126 118.700 -0.221 0.000 2.258 18 N HA -0.210 4.529 4.740 -0.001 0.000 0.187 18 N C 1.032 176.241 175.510 -0.503 0.000 1.012 18 N CA 1.299 54.110 53.050 -0.398 0.000 0.870 18 N CB -0.297 37.867 38.487 -0.538 0.000 0.977 18 N HN 0.204 nan 8.380 nan 0.000 0.434 19 Y N -0.695 119.572 120.300 -0.055 0.000 2.466 19 Y HA 0.305 4.855 4.550 0.000 0.000 0.272 19 Y C 0.823 176.709 175.900 -0.024 0.000 1.169 19 Y CA -0.684 57.394 58.100 -0.036 0.000 1.285 19 Y CB -0.332 38.110 38.460 -0.031 0.000 1.078 19 Y HN 0.042 nan 8.280 nan 0.000 0.523 20 C N 2.171 121.505 119.300 0.056 0.000 2.580 20 C HA 0.194 4.653 4.460 -0.001 0.000 0.371 20 C C 0.831 175.831 174.990 0.018 0.000 1.308 20 C CA -0.804 58.240 59.018 0.044 0.000 2.428 20 C CB -0.144 27.613 27.740 0.029 0.000 2.529 20 C HN 0.558 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.712 118.700 0.019 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.054 53.050 0.007 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667