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 3hym_1_K DATA FIRST_RESID 2 DATA SEQUENCE LRRKPTRLEL KLDDIEEFEN IR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 R N 1.496 121.996 120.500 0.000 0.000 2.888 3 R HA 0.842 5.182 4.340 0.000 0.000 0.264 3 R C -1.326 174.974 176.300 0.000 0.000 1.045 3 R CA -1.121 54.979 56.100 0.000 0.000 0.962 3 R CB 1.956 32.256 30.300 0.000 0.000 1.210 3 R HN 0.690 nan 8.270 nan 0.000 0.479 4 R N 0.310 120.811 120.500 0.000 0.000 2.787 4 R HA 0.435 4.775 4.340 0.000 0.000 0.271 4 R C -0.759 175.541 176.300 0.000 0.000 0.993 4 R CA -1.311 54.789 56.100 0.000 0.000 0.993 4 R CB 0.896 31.196 30.300 0.000 0.000 1.155 4 R HN 0.297 nan 8.270 nan 0.000 0.486 5 K N 1.151 121.551 120.400 0.000 0.000 2.489 5 K HA 0.115 4.435 4.320 0.000 0.000 0.278 5 K C -2.144 174.456 176.600 0.000 0.000 1.000 5 K CA -1.390 54.897 56.287 0.000 0.000 1.012 5 K CB -0.418 32.082 32.500 -0.000 0.000 0.903 5 K HN 0.468 nan 8.250 nan 0.000 0.485 6 P HA -0.025 nan 4.420 nan 0.000 0.263 6 P C -0.458 176.843 177.300 0.001 0.000 1.195 6 P CA 0.118 63.218 63.100 0.001 0.000 0.762 6 P CB 0.032 31.733 31.700 0.001 0.000 0.799 7 T N 1.727 116.281 114.554 0.001 0.000 2.765 7 T HA -0.080 4.270 4.350 0.000 0.000 0.275 7 T C 0.298 174.999 174.700 0.001 0.000 1.007 7 T CA -0.326 61.774 62.100 0.001 0.000 1.175 7 T CB 0.247 69.116 68.868 0.001 0.000 0.993 7 T HN 0.379 nan 8.240 nan 0.000 0.510 8 R N 3.663 124.163 120.500 0.000 0.000 2.288 8 R HA 0.386 4.726 4.340 0.000 0.000 0.326 8 R C 0.024 176.324 176.300 0.001 0.000 0.959 8 R CA -0.825 55.275 56.100 0.001 0.000 0.834 8 R CB 0.493 30.793 30.300 0.000 0.000 1.157 8 R HN 0.724 nan 8.270 nan 0.000 0.470 9 L N 3.826 125.049 121.223 0.001 0.000 2.543 9 L HA 0.017 4.357 4.340 0.000 0.000 0.285 9 L C 0.487 177.357 176.870 0.001 0.000 1.236 9 L CA 0.724 55.565 54.840 0.001 0.000 0.871 9 L CB 0.207 42.268 42.059 0.002 0.000 1.121 9 L HN 0.544 nan 8.230 nan 0.000 0.501 10 E N 2.350 122.550 120.200 0.001 0.000 2.410 10 E HA 0.488 4.838 4.350 0.000 0.000 0.269 10 E C -0.842 175.758 176.600 -0.000 0.000 0.937 10 E CA -0.926 55.473 56.400 -0.001 0.000 0.793 10 E CB 1.902 31.601 29.700 -0.002 0.000 1.314 10 E HN 0.353 nan 8.360 nan 0.000 0.447 11 L N 1.920 123.142 121.223 -0.002 0.000 2.361 11 L HA 0.177 4.517 4.340 0.000 0.000 0.278 11 L C 0.394 177.263 176.870 -0.002 0.000 1.113 11 L CA -0.446 54.393 54.840 -0.001 0.000 0.849 11 L CB 0.037 42.093 42.059 -0.005 0.000 1.155 11 L HN 0.037 nan 8.230 nan 0.000 0.452 12 K N 2.375 122.775 120.400 0.001 0.000 2.138 12 K HA 0.223 4.543 4.320 0.000 0.000 0.251 12 K C 0.826 177.426 176.600 0.000 0.000 1.015 12 K CA -0.264 56.024 56.287 0.001 0.000 0.917 12 K CB 0.723 33.226 32.500 0.004 0.000 1.021 12 K HN 0.426 nan 8.250 nan 0.000 0.485 13 L N 1.036 122.259 121.223 -0.000 0.000 2.072 13 L HA -0.180 4.160 4.340 0.000 0.000 0.205 13 L C 0.921 177.795 176.870 0.006 0.000 1.079 13 L CA 1.252 56.091 54.840 -0.002 0.000 0.752 13 L CB -0.118 41.940 42.059 -0.003 0.000 0.906 13 L HN 0.616 nan 8.230 nan 0.000 0.436 14 D N -0.452 119.954 120.400 0.009 0.000 2.265 14 D HA -0.203 4.437 4.640 0.000 0.000 0.208 14 D C 1.440 177.754 176.300 0.022 0.000 0.977 14 D CA 0.858 54.867 54.000 0.015 0.000 0.871 14 D CB -0.461 40.346 40.800 0.013 0.000 0.925 14 D HN 0.270 nan 8.370 nan 0.000 0.485 15 D N 0.198 120.610 120.400 0.019 0.000 2.384 15 D HA -0.059 4.581 4.640 0.000 0.000 0.222 15 D C 1.972 178.296 176.300 0.041 0.000 0.976 15 D CA 0.187 54.203 54.000 0.026 0.000 0.915 15 D CB 0.021 40.832 40.800 0.018 0.000 0.896 15 D HN 0.362 nan 8.370 nan 0.000 0.523 16 I N 0.545 121.138 120.570 0.038 0.000 2.500 16 I HA -0.152 4.018 4.170 0.000 0.000 0.252 16 I C 2.348 178.535 176.117 0.116 0.000 1.142 16 I CA 0.434 61.771 61.300 0.062 0.000 1.451 16 I CB -0.230 37.782 38.000 0.020 0.000 1.093 16 I HN -0.002 nan 8.210 nan 0.000 0.430 17 E N 1.987 122.233 120.200 0.077 0.000 2.284 17 E HA -0.284 4.066 4.350 0.000 0.000 0.200 17 E C 1.661 178.306 176.600 0.076 0.000 1.008 17 E CA 1.467 57.910 56.400 0.071 0.000 0.829 17 E CB 0.042 29.767 29.700 0.042 0.000 0.744 17 E HN 0.559 nan 8.360 nan 0.000 0.491 18 E N -0.105 120.146 120.200 0.085 0.000 2.012 18 E HA -0.203 4.147 4.350 0.000 0.000 0.197 18 E C 1.899 178.562 176.600 0.104 0.000 1.007 18 E CA 1.530 57.978 56.400 0.079 0.000 0.816 18 E CB -0.422 29.329 29.700 0.084 0.000 0.762 18 E HN 0.395 nan 8.360 nan 0.000 0.451 19 F N 2.422 122.372 119.950 -0.000 0.000 2.161 19 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 19 F C 2.064 177.864 175.800 -0.000 0.000 1.089 19 F CA 1.193 59.194 58.000 -0.000 0.000 1.282 19 F CB 0.111 39.111 39.000 -0.000 0.000 1.010 19 F HN -0.087 nan 8.300 nan 0.000 0.485 20 E N 1.376 121.691 120.200 0.191 0.000 2.019 20 E HA -0.300 4.050 4.350 0.000 0.000 0.208 20 E C 1.503 178.062 176.600 -0.069 0.000 1.030 20 E CA 1.831 58.276 56.400 0.076 0.000 0.856 20 E CB -1.494 28.263 29.700 0.094 0.000 0.781 20 E HN 0.613 nan 8.360 nan 0.000 0.471 21 N N 0.821 119.497 118.700 -0.039 0.000 2.601 21 N HA -0.044 4.696 4.740 0.000 0.000 0.201 21 N C 1.267 176.718 175.510 -0.098 0.000 1.355 21 N CA 0.375 53.392 53.050 -0.056 0.000 0.880 21 N CB -0.431 38.041 38.487 -0.025 0.000 1.071 21 N HN 0.266 nan 8.380 nan 0.000 0.454 22 I N -1.247 119.212 120.570 -0.184 0.000 3.526 22 I HA 0.061 4.231 4.170 0.000 0.000 0.294 22 I C 1.788 177.744 176.117 -0.269 0.000 1.229 22 I CA -0.052 61.112 61.300 -0.227 0.000 1.408 22 I CB 0.100 37.933 38.000 -0.278 0.000 1.127 22 I HN 0.265 nan 8.210 nan 0.000 0.439 23 R N 0.000 120.295 120.500 -0.342 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 55.952 56.100 -0.246 0.000 0.921 23 R CB 0.000 30.153 30.300 -0.245 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535