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 2ws7_1_K DATA FIRST_RESID 2 DATA SEQUENCE IVEQcCTSIc SLYQLENYC 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.022 176.117 -0.158 0.000 1.063 2 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 2 I CB 0.000 37.733 38.000 -0.444 0.000 1.214 3 V N 1.981 121.830 119.914 -0.109 0.000 2.255 3 V HA -0.277 3.845 4.120 0.002 0.000 0.247 3 V C 2.152 178.215 176.094 -0.051 0.000 1.051 3 V CA 2.701 64.954 62.300 -0.079 0.000 1.018 3 V CB -0.947 30.842 31.823 -0.056 0.000 0.641 3 V HN 0.432 nan 8.190 nan 0.000 0.445 4 E N -0.111 120.070 120.200 -0.033 0.000 2.065 4 E HA -0.335 4.017 4.350 0.002 0.000 0.201 4 E C 2.394 178.986 176.600 -0.013 0.000 1.016 4 E CA 2.123 58.513 56.400 -0.017 0.000 0.818 4 E CB -0.223 29.474 29.700 -0.005 0.000 0.749 4 E HN 0.687 nan 8.360 nan 0.000 0.453 5 Q N -0.629 119.165 119.800 -0.011 0.000 2.046 5 Q HA -0.120 4.222 4.340 0.002 0.000 0.200 5 Q C 2.118 178.116 176.000 -0.004 0.000 0.975 5 Q CA 1.380 57.187 55.803 0.007 0.000 0.836 5 Q CB 0.040 28.802 28.738 0.040 0.000 0.896 5 Q HN 0.356 nan 8.270 nan 0.000 0.428 6 c N -0.916 117.662 118.600 -0.038 0.000 2.697 6 c HA 0.159 4.731 4.570 0.002 0.000 0.267 6 c C 1.764 175.836 174.090 -0.031 0.000 1.278 6 c CA -0.539 55.767 56.329 -0.038 0.000 1.708 6 c CB -0.861 41.600 42.510 -0.081 0.000 1.860 6 c HN 0.586 nan 8.230 nan 0.000 0.589 7 C N -0.417 118.868 119.300 -0.026 0.000 3.364 7 C HA 0.062 4.523 4.460 0.002 0.000 0.340 7 C C 2.480 177.464 174.990 -0.010 0.000 1.336 7 C CA 0.332 59.338 59.018 -0.020 0.000 1.778 7 C CB -0.993 26.732 27.740 -0.025 0.000 2.398 7 C HN 0.662 nan 8.230 nan 0.000 0.667 8 T N -0.371 114.179 114.554 -0.006 0.000 2.770 8 T HA -0.021 4.330 4.350 0.002 0.000 0.258 8 T C 0.887 175.589 174.700 0.003 0.000 1.039 8 T CA 1.213 63.313 62.100 -0.000 0.000 1.143 8 T CB -0.040 68.830 68.868 0.003 0.000 0.866 8 T HN 0.369 nan 8.240 nan 0.000 0.428 9 S N -0.220 115.484 115.700 0.006 0.000 2.513 9 S HA 0.613 5.084 4.470 0.002 0.000 0.299 9 S C -0.652 173.954 174.600 0.010 0.000 1.087 9 S CA -0.890 57.316 58.200 0.011 0.000 1.012 9 S CB 0.892 64.103 63.200 0.017 0.000 1.044 9 S HN 0.392 nan 8.310 nan 0.000 0.485 10 I N 3.476 124.053 120.570 0.011 0.000 2.634 10 I HA 0.279 4.451 4.170 0.002 0.000 0.284 10 I C -0.379 175.752 176.117 0.024 0.000 1.124 10 I CA -0.320 60.987 61.300 0.011 0.000 1.417 10 I CB 0.381 38.388 38.000 0.011 0.000 1.396 10 I HN 0.604 nan 8.210 nan 0.000 0.571 11 c N 6.044 124.659 118.600 0.024 0.000 2.365 11 c HA 0.418 4.989 4.570 0.002 0.000 0.351 11 c C 0.657 174.780 174.090 0.056 0.000 1.240 11 c CA -0.641 55.717 56.329 0.049 0.000 2.062 11 c CB 0.639 43.176 42.510 0.046 0.000 2.387 11 c HN 0.856 nan 8.230 nan 0.000 0.537 12 S N 2.980 118.730 115.700 0.082 0.000 2.624 12 S HA 0.335 4.806 4.470 0.002 0.000 0.263 12 S C 0.985 175.648 174.600 0.106 0.000 1.287 12 S CA -0.551 57.703 58.200 0.091 0.000 0.990 12 S CB 0.326 63.594 63.200 0.113 0.000 0.950 12 S HN 0.635 nan 8.310 nan 0.000 0.561 13 L N -0.049 121.235 121.223 0.102 0.000 2.083 13 L HA -0.093 4.248 4.340 0.002 0.000 0.209 13 L C 2.403 179.346 176.870 0.121 0.000 1.083 13 L CA 1.696 56.593 54.840 0.094 0.000 0.752 13 L CB -0.781 41.326 42.059 0.080 0.000 0.899 13 L HN 0.820 nan 8.230 nan 0.000 0.433 14 Y N 1.320 121.640 120.300 0.034 0.000 2.128 14 Y HA -0.342 4.209 4.550 0.001 0.000 0.284 14 Y C 2.773 178.701 175.900 0.047 0.000 1.154 14 Y CA 1.910 60.029 58.100 0.032 0.000 1.149 14 Y CB -0.277 38.196 38.460 0.021 0.000 0.976 14 Y HN 0.220 nan 8.280 nan 0.000 0.505 15 Q N -0.229 119.639 119.800 0.114 0.000 2.084 15 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 15 Q C 2.322 178.393 176.000 0.119 0.000 0.978 15 Q CA 1.928 57.777 55.803 0.076 0.000 0.844 15 Q CB -0.429 28.408 28.738 0.166 0.000 0.898 15 Q HN 0.504 nan 8.270 nan 0.000 0.426 16 L N 0.708 122.020 121.223 0.148 0.000 2.187 16 L HA -0.207 4.134 4.340 0.002 0.000 0.213 16 L C 2.333 179.298 176.870 0.157 0.000 1.100 16 L CA 1.070 56.033 54.840 0.205 0.000 0.765 16 L CB -0.299 41.808 42.059 0.081 0.000 0.904 16 L HN 0.328 nan 8.230 nan 0.000 0.437 17 E N 0.083 120.281 120.200 -0.003 0.000 2.347 17 E HA -0.201 4.151 4.350 0.002 0.000 0.196 17 E C 1.772 178.301 176.600 -0.118 0.000 1.008 17 E CA 0.461 56.818 56.400 -0.071 0.000 0.852 17 E CB 0.171 29.779 29.700 -0.153 0.000 0.783 17 E HN 0.328 nan 8.360 nan 0.000 0.505 18 N N -0.625 117.966 118.700 -0.181 0.000 2.331 18 N HA -0.113 4.628 4.740 0.002 0.000 0.180 18 N C 0.314 175.648 175.510 -0.293 0.000 1.019 18 N CA 0.837 53.718 53.050 -0.282 0.000 0.881 18 N CB 0.023 38.268 38.487 -0.403 0.000 0.972 18 N HN 0.229 nan 8.380 nan 0.000 0.435 19 Y N -0.604 119.656 120.300 -0.066 0.000 2.470 19 Y HA 0.228 4.779 4.550 0.001 0.000 0.302 19 Y C 0.897 176.774 175.900 -0.039 0.000 1.194 19 Y CA -0.614 57.460 58.100 -0.044 0.000 1.271 19 Y CB -0.416 38.023 38.460 -0.034 0.000 1.092 19 Y HN 0.009 nan 8.280 nan 0.000 0.513 20 C N 0.000 119.333 119.300 0.055 0.000 2.653 20 C HA 0.000 4.461 4.460 0.002 0.000 0.325 20 C CA 0.000 59.035 59.018 0.029 0.000 1.963 20 C CB 0.000 27.741 27.740 0.002 0.000 2.134 20 C HN 0.000 nan 8.230 nan 0.000 0.568