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 1k3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAVEQcCTSI 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 A N -0.592 122.211 122.820 -0.028 0.000 3.007 2 A HA 0.477 4.783 4.320 -0.023 0.000 0.314 2 A C -1.325 176.156 177.584 -0.172 0.000 1.153 2 A CA 0.546 52.524 52.037 -0.098 0.000 0.780 2 A CB -0.091 18.772 19.000 -0.229 0.000 1.258 2 A HN 0.032 8.154 8.150 -0.046 0.000 0.460 3 V N 0.854 120.710 119.914 -0.097 0.000 3.264 3 V HA 0.056 4.100 4.120 -0.125 0.000 0.217 3 V C -0.108 175.947 176.094 -0.065 0.000 1.236 3 V CA -0.109 62.136 62.300 -0.091 0.000 1.287 3 V CB 0.578 32.367 31.823 -0.058 0.000 1.241 3 V HN -0.159 7.997 8.190 -0.055 0.000 0.518 4 E N 2.881 123.059 120.200 -0.036 0.000 1.774 4 E HA -0.121 4.216 4.350 -0.022 0.000 0.265 4 E C -0.713 175.881 176.600 -0.010 0.000 1.207 4 E CA 0.402 56.790 56.400 -0.020 0.000 1.054 4 E CB -1.225 28.469 29.700 -0.010 0.000 1.074 4 E HN 0.090 8.432 8.360 -0.030 0.000 0.433 5 Q N 1.578 121.370 119.800 -0.014 0.000 3.693 5 Q HA 0.228 4.580 4.340 0.021 0.000 0.226 5 Q C -1.905 174.104 176.000 0.016 0.000 0.757 5 Q CA 0.083 55.893 55.803 0.012 0.000 0.891 5 Q CB 0.071 28.829 28.738 0.034 0.000 1.561 5 Q HN 0.026 8.257 8.270 -0.029 0.022 0.390 6 c N -3.622 114.983 118.600 0.010 0.000 6.108 6 c HA 0.084 4.669 4.570 0.025 0.000 0.240 6 c C 0.658 174.752 174.090 0.006 0.000 0.735 6 c CA 0.149 56.487 56.329 0.014 0.000 2.326 6 c CB -0.092 42.425 42.510 0.012 0.000 1.465 6 c HN 0.201 8.434 8.230 0.005 0.000 0.352 7 C N 0.825 120.123 119.300 -0.003 0.000 2.536 7 C HA 0.058 4.517 4.460 -0.002 0.000 0.285 7 C C 0.299 175.289 174.990 -0.000 0.000 1.371 7 C CA 1.199 60.215 59.018 -0.004 0.000 1.675 7 C CB -1.815 25.919 27.740 -0.010 0.000 1.689 7 C HN 0.507 8.732 8.230 -0.009 0.000 0.589 8 T N -5.210 109.346 114.554 0.004 0.000 3.288 8 T HA 0.122 4.473 4.350 0.003 0.000 0.293 8 T C -0.426 174.278 174.700 0.007 0.000 1.008 8 T CA -0.780 61.322 62.100 0.004 0.000 0.929 8 T CB 0.023 68.894 68.868 0.005 0.000 1.152 8 T HN -0.494 7.628 8.240 0.006 0.121 0.517 9 S N 0.158 115.863 115.700 0.009 0.000 3.576 9 S HA 0.030 4.505 4.470 0.009 0.000 0.280 9 S C -2.233 172.376 174.600 0.015 0.000 1.207 9 S CA 0.276 58.482 58.200 0.011 0.000 1.725 9 S CB 0.420 63.628 63.200 0.012 0.000 1.452 9 S HN -0.534 7.718 8.310 0.009 0.064 0.296 10 I N -0.023 120.558 120.570 0.018 0.000 2.571 10 I HA 0.314 4.500 4.170 0.026 0.000 0.286 10 I C -0.280 175.856 176.117 0.032 0.000 1.134 10 I CA -1.121 60.193 61.300 0.024 0.000 1.052 10 I CB -0.172 37.840 38.000 0.022 0.000 1.237 10 I HN -0.001 8.220 8.210 0.017 0.000 0.435 11 c N 7.778 126.405 118.600 0.044 0.000 1.434 11 c HA 0.134 4.732 4.570 0.048 0.000 0.198 11 c C 0.075 174.202 174.090 0.062 0.000 3.065 11 c CA -0.609 55.755 56.329 0.058 0.000 1.792 11 c CB -0.248 42.312 42.510 0.085 0.000 2.106 11 c HN 0.423 8.680 8.230 0.045 0.000 0.271 12 S N 0.953 116.705 115.700 0.085 0.000 2.774 12 S HA 0.241 4.760 4.470 0.082 0.000 0.297 12 S C -0.042 174.655 174.600 0.162 0.000 1.143 12 S CA -1.065 57.196 58.200 0.101 0.000 1.090 12 S CB 0.892 64.138 63.200 0.076 0.000 1.019 12 S HN 0.071 8.441 8.310 0.100 0.000 0.482 13 L N 7.984 129.306 121.223 0.164 0.000 2.230 13 L HA -0.416 3.994 4.340 0.118 0.000 0.217 13 L C 0.763 177.738 176.870 0.176 0.000 1.090 13 L CA 3.285 58.218 54.840 0.155 0.000 0.771 13 L CB 0.040 42.181 42.059 0.138 0.000 0.892 13 L HN 0.751 9.063 8.230 0.136 0.000 0.438 14 Y N -2.299 118.016 120.300 0.024 0.000 2.036 14 Y HA -0.545 4.012 4.550 0.012 0.000 0.273 14 Y C 2.459 178.363 175.900 0.007 0.000 1.135 14 Y CA 3.545 61.653 58.100 0.012 0.000 1.106 14 Y CB -0.705 37.757 38.460 0.003 0.000 0.976 14 Y HN -0.106 8.424 8.280 0.486 0.041 0.483 15 Q N -1.404 118.505 119.800 0.181 0.000 2.268 15 Q HA -0.367 3.973 4.340 0.001 0.000 0.210 15 Q C 2.383 178.408 176.000 0.042 0.000 0.988 15 Q CA 2.900 58.731 55.803 0.047 0.000 0.883 15 Q CB -0.804 27.954 28.738 0.033 0.000 0.911 15 Q HN -0.250 8.154 8.270 0.223 0.000 0.430 16 L N -1.337 119.973 121.223 0.145 0.000 2.083 16 L HA -0.239 4.387 4.340 0.476 0.000 0.209 16 L C 1.884 178.839 176.870 0.141 0.000 1.083 16 L CA 2.485 57.464 54.840 0.231 0.000 0.752 16 L CB -0.053 42.101 42.059 0.158 0.000 0.899 16 L HN -0.261 7.910 8.230 0.150 0.149 0.433 17 E N -0.391 119.829 120.200 0.034 0.000 2.204 17 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 17 E C 1.964 178.555 176.600 -0.015 0.000 0.989 17 E CA 2.880 59.269 56.400 -0.019 0.000 0.824 17 E CB -0.295 29.335 29.700 -0.117 0.000 0.756 17 E HN 0.389 8.614 8.360 0.018 0.146 0.477 18 N N -2.439 116.235 118.700 -0.044 0.000 2.461 18 N HA -0.058 4.640 4.740 -0.070 0.000 0.188 18 N C 0.117 175.543 175.510 -0.141 0.000 1.134 18 N CA 1.254 54.241 53.050 -0.105 0.000 0.878 18 N CB -0.382 38.009 38.487 -0.161 0.000 0.972 18 N HN -0.674 7.521 8.380 -0.037 0.163 0.456 19 Y N -2.011 118.287 120.300 -0.003 0.000 2.462 19 Y HA 0.024 4.574 4.550 0.001 0.000 0.261 19 Y C 0.376 176.272 175.900 -0.006 0.000 1.146 19 Y CA 0.522 58.621 58.100 -0.002 0.000 1.283 19 Y CB 0.202 38.663 38.460 0.001 0.000 1.090 19 Y HN -0.388 7.741 8.280 0.117 0.221 0.526 20 C N -0.826 118.551 119.300 0.128 0.000 2.825 20 C HA -0.042 4.463 4.460 0.075 0.000 0.279 20 C C 0.915 175.935 174.990 0.051 0.000 1.910 20 C CA -0.405 58.656 59.018 0.071 0.000 1.960 20 C CB -0.015 27.745 27.740 0.033 0.000 1.951 20 C HN -0.492 7.624 8.230 0.091 0.169 0.587 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.756 4.740 0.026 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 8.394 8.380 0.023 0.000 0.667