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 3ir0_1_K 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.951 174.900 0.085 0.000 0.946 1 G CA 0.000 45.199 45.100 0.165 0.000 0.502 2 I N 0.037 120.489 120.570 -0.197 0.000 2.252 2 I HA -0.087 4.083 4.170 0.000 0.000 0.245 2 I C 2.530 178.517 176.117 -0.216 0.000 1.102 2 I CA 1.465 62.451 61.300 -0.523 0.000 1.385 2 I CB -0.090 37.427 38.000 -0.804 0.000 1.064 2 I HN 0.272 nan 8.210 nan 0.000 0.414 3 V N 1.162 120.999 119.914 -0.130 0.000 2.237 3 V HA -0.302 3.818 4.120 0.000 0.000 0.245 3 V C 2.404 178.473 176.094 -0.041 0.000 1.046 3 V CA 2.239 64.494 62.300 -0.075 0.000 1.007 3 V CB -0.917 30.877 31.823 -0.048 0.000 0.638 3 V HN 0.419 nan 8.190 nan 0.000 0.445 4 E N 0.136 120.326 120.200 -0.017 0.000 2.068 4 E HA -0.298 4.052 4.350 0.000 0.000 0.207 4 E C 2.247 178.856 176.600 0.014 0.000 1.032 4 E CA 1.943 58.347 56.400 0.007 0.000 0.839 4 E CB -0.420 29.295 29.700 0.025 0.000 0.758 4 E HN 0.617 nan 8.360 nan 0.000 0.457 5 Q N -1.465 118.352 119.800 0.029 0.000 2.167 5 Q HA -0.064 4.277 4.340 0.000 0.000 0.202 5 Q C 1.453 177.468 176.000 0.025 0.000 0.970 5 Q CA 1.442 57.276 55.803 0.051 0.000 0.855 5 Q CB 0.171 28.984 28.738 0.126 0.000 0.911 5 Q HN 0.373 nan 8.270 nan 0.000 0.438 6 c N -3.004 115.589 118.600 -0.013 0.000 3.836 6 c HA 0.160 4.730 4.570 0.000 0.000 0.470 6 c C 2.285 176.357 174.090 -0.030 0.000 1.496 6 c CA -0.818 55.499 56.329 -0.021 0.000 2.135 6 c CB -0.452 42.032 42.510 -0.044 0.000 3.162 6 c HN 0.621 nan 8.230 nan 0.000 0.666 7 C N 0.394 119.671 119.300 -0.039 0.000 2.512 7 C HA 0.120 4.580 4.460 0.000 0.000 0.276 7 C C 2.427 177.405 174.990 -0.019 0.000 1.368 7 C CA 1.545 60.543 59.018 -0.033 0.000 1.755 7 C CB -0.911 26.803 27.740 -0.044 0.000 2.008 7 C HN 0.628 nan 8.230 nan 0.000 0.511 8 T N -0.326 114.220 114.554 -0.014 0.000 2.964 8 T HA 0.232 4.582 4.350 0.000 0.000 0.250 8 T C 0.525 175.225 174.700 -0.000 0.000 0.982 8 T CA 0.869 62.965 62.100 -0.007 0.000 0.959 8 T CB 0.168 69.032 68.868 -0.007 0.000 1.141 8 T HN 0.659 nan 8.240 nan 0.000 0.494 9 S N 1.539 117.240 115.700 0.003 0.000 2.745 9 S HA 0.753 5.223 4.470 0.000 0.000 0.306 9 S C -0.576 174.030 174.600 0.009 0.000 1.137 9 S CA -1.041 57.163 58.200 0.008 0.000 0.900 9 S CB 1.428 64.637 63.200 0.014 0.000 1.176 9 S HN 0.294 nan 8.310 nan 0.000 0.520 10 I N 0.440 121.018 120.570 0.013 0.000 2.440 10 I HA 0.697 4.867 4.170 0.000 0.000 0.294 10 I C -0.210 175.923 176.117 0.027 0.000 0.995 10 I CA -0.756 60.553 61.300 0.015 0.000 1.306 10 I CB 0.206 38.214 38.000 0.013 0.000 1.407 10 I HN 1.054 nan 8.210 nan 0.000 0.501 11 c N 4.136 122.755 118.600 0.032 0.000 2.779 11 c HA 0.838 5.408 4.570 0.000 0.000 0.314 11 c C 0.710 174.833 174.090 0.055 0.000 1.231 11 c CA -0.335 56.026 56.329 0.052 0.000 1.652 11 c CB 1.045 43.594 42.510 0.065 0.000 2.198 11 c HN 0.996 nan 8.230 nan 0.000 0.483 12 S N 1.168 116.918 115.700 0.083 0.000 2.614 12 S HA 0.321 4.791 4.470 0.000 0.000 0.265 12 S C 0.689 175.320 174.600 0.052 0.000 1.303 12 S CA -0.430 57.828 58.200 0.096 0.000 1.000 12 S CB 0.586 63.908 63.200 0.203 0.000 0.935 12 S HN 1.119 nan 8.310 nan 0.000 0.551 13 L N 0.812 122.007 121.223 -0.046 0.000 2.131 13 L HA 0.002 4.342 4.340 0.000 0.000 0.210 13 L C 1.951 178.717 176.870 -0.173 0.000 1.092 13 L CA 1.722 56.471 54.840 -0.151 0.000 0.759 13 L CB -1.183 40.709 42.059 -0.279 0.000 0.903 13 L HN 0.811 nan 8.230 nan 0.000 0.435 14 Y N -0.423 119.895 120.300 0.030 0.000 2.256 14 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 14 Y C 2.697 178.620 175.900 0.039 0.000 1.155 14 Y CA 1.704 59.821 58.100 0.027 0.000 1.203 14 Y CB -0.612 37.858 38.460 0.017 0.000 0.980 14 Y HN 0.351 nan 8.280 nan 0.000 0.530 15 Q N -0.502 119.411 119.800 0.188 0.000 2.137 15 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 15 Q C 2.226 178.364 176.000 0.230 0.000 0.960 15 Q CA 0.716 56.621 55.803 0.170 0.000 0.847 15 Q CB -0.206 28.629 28.738 0.162 0.000 0.915 15 Q HN 0.477 nan 8.270 nan 0.000 0.448 16 L N 0.754 122.100 121.223 0.204 0.000 2.129 16 L HA -0.250 4.091 4.340 0.000 0.000 0.212 16 L C 2.055 179.074 176.870 0.249 0.000 1.087 16 L CA 1.226 56.215 54.840 0.247 0.000 0.757 16 L CB -0.258 41.856 42.059 0.092 0.000 0.896 16 L HN 0.315 nan 8.230 nan 0.000 0.434 17 E N -0.078 120.200 120.200 0.130 0.000 2.150 17 E HA -0.198 4.152 4.350 0.000 0.000 0.193 17 E C 1.733 178.348 176.600 0.026 0.000 0.985 17 E CA 0.879 57.326 56.400 0.078 0.000 0.814 17 E CB -0.150 29.591 29.700 0.068 0.000 0.752 17 E HN 0.612 nan 8.360 nan 0.000 0.466 18 N N -0.193 118.475 118.700 -0.053 0.000 2.242 18 N HA -0.216 4.524 4.740 0.000 0.000 0.191 18 N C 0.888 176.133 175.510 -0.441 0.000 1.005 18 N CA 1.147 54.011 53.050 -0.311 0.000 0.877 18 N CB -0.106 38.035 38.487 -0.577 0.000 0.983 18 N HN 0.263 nan 8.380 nan 0.000 0.439 19 Y N -0.106 120.203 120.300 0.014 0.000 2.457 19 Y HA 0.254 4.804 4.550 0.000 0.000 0.263 19 Y C 0.792 176.696 175.900 0.006 0.000 1.164 19 Y CA -0.797 57.308 58.100 0.009 0.000 1.274 19 Y CB -0.047 38.416 38.460 0.006 0.000 1.097 19 Y HN -0.008 nan 8.280 nan 0.000 0.523 20 C N 2.266 121.622 119.300 0.093 0.000 2.662 20 C HA 0.073 4.534 4.460 0.000 0.000 0.420 20 C C 0.971 175.979 174.990 0.030 0.000 1.314 20 C CA -1.029 58.023 59.018 0.056 0.000 1.963 20 C CB -0.442 27.320 27.740 0.037 0.000 2.686 20 C HN 0.408 nan 8.230 nan 0.000 0.609 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 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