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 1l4a_1_E DATA FIRST_RESID 49 DATA SEQUENCE ERRKEKHRKM EEEREEMRQT IRDKYGLK 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.600 176.600 0.001 0.000 1.382 49 E CA 0.000 56.401 56.400 0.001 0.000 0.976 49 E CB 0.000 29.700 29.700 0.001 0.000 0.812 50 R N 0.477 120.977 120.500 0.001 0.000 2.117 50 R HA 0.059 4.399 4.340 0.000 0.000 0.243 50 R C 2.737 179.038 176.300 0.001 0.000 1.143 50 R CA 3.435 59.535 56.100 0.001 0.000 0.968 50 R CB -1.612 28.689 30.300 0.001 0.000 0.863 50 R HN 1.042 nan 8.270 nan 0.000 0.444 51 R N -0.215 120.286 120.500 0.001 0.000 2.066 51 R HA 0.151 4.491 4.340 0.000 0.000 0.224 51 R C 2.823 179.124 176.300 0.001 0.000 1.122 51 R CA 1.915 58.016 56.100 0.001 0.000 0.974 51 R CB -1.405 28.896 30.300 0.001 0.000 0.871 51 R HN 0.730 nan 8.270 nan 0.000 0.435 52 K N 0.736 121.137 120.400 0.001 0.000 2.585 52 K HA 0.073 4.393 4.320 0.000 0.000 0.194 52 K C 2.176 178.777 176.600 0.001 0.000 1.037 52 K CA 1.838 58.125 56.287 0.001 0.000 0.964 52 K CB -1.209 31.292 32.500 0.001 0.000 0.787 52 K HN 0.835 nan 8.250 nan 0.000 0.488 53 E N 0.428 120.629 120.200 0.001 0.000 2.030 53 E HA 0.029 4.379 4.350 0.000 0.000 0.189 53 E C 2.498 179.099 176.600 0.001 0.000 0.974 53 E CA 1.533 57.934 56.400 0.001 0.000 0.807 53 E CB -1.112 28.588 29.700 0.001 0.000 0.771 53 E HN 0.696 nan 8.360 nan 0.000 0.451 54 K N 0.106 120.507 120.400 0.001 0.000 2.147 54 K HA -0.131 4.189 4.320 0.000 0.000 0.205 54 K C 2.376 178.977 176.600 0.002 0.000 1.049 54 K CA 2.428 58.716 56.287 0.002 0.000 0.936 54 K CB -1.919 30.582 32.500 0.001 0.000 0.722 54 K HN 0.982 nan 8.250 nan 0.000 0.446 55 H N -0.923 118.148 119.070 0.002 0.000 2.353 55 H HA 0.127 4.683 4.556 0.000 0.000 0.300 55 H C 2.598 177.927 175.328 0.002 0.000 1.090 55 H CA 2.948 58.997 56.048 0.002 0.000 1.327 55 H CB -0.506 29.257 29.762 0.002 0.000 1.383 55 H HN 0.747 nan 8.280 nan 0.000 0.508 56 R N 0.550 121.051 120.500 0.002 0.000 2.210 56 R HA 0.277 4.617 4.340 0.000 0.000 0.203 56 R C 2.617 178.919 176.300 0.002 0.000 1.010 56 R CA 1.619 57.721 56.100 0.002 0.000 1.008 56 R CB -1.126 29.175 30.300 0.002 0.000 0.923 56 R HN 0.892 nan 8.270 nan 0.000 0.469 57 K N -0.736 119.665 120.400 0.002 0.000 2.228 57 K HA 0.346 4.666 4.320 0.000 0.000 0.202 57 K C 2.588 179.190 176.600 0.002 0.000 1.051 57 K CA 1.920 58.208 56.287 0.002 0.000 0.960 57 K CB -0.907 31.594 32.500 0.002 0.000 0.743 57 K HN 0.633 nan 8.250 nan 0.000 0.458 58 M N 0.436 120.038 119.600 0.003 0.000 2.171 58 M HA 0.118 4.598 4.480 0.000 0.000 0.260 58 M C 2.094 178.396 176.300 0.004 0.000 1.087 58 M CA 1.746 57.048 55.300 0.003 0.000 1.154 58 M CB -0.855 31.747 32.600 0.003 0.000 1.331 58 M HN 0.445 nan 8.290 nan 0.000 0.431 59 E N 0.613 120.815 120.200 0.003 0.000 2.233 59 E HA -0.230 4.120 4.350 0.000 0.000 0.199 59 E C 1.956 178.559 176.600 0.004 0.000 1.004 59 E CA 1.660 58.062 56.400 0.004 0.000 0.819 59 E CB -0.245 29.457 29.700 0.003 0.000 0.738 59 E HN 0.737 nan 8.360 nan 0.000 0.478 60 E N 0.620 120.822 120.200 0.004 0.000 2.005 60 E HA -0.181 4.169 4.350 0.000 0.000 0.198 60 E C 1.929 178.532 176.600 0.004 0.000 1.010 60 E CA 0.781 57.183 56.400 0.004 0.000 0.825 60 E CB -0.361 29.341 29.700 0.003 0.000 0.769 60 E HN 0.259 nan 8.360 nan 0.000 0.456 61 E N 0.572 120.774 120.200 0.004 0.000 2.267 61 E HA -0.194 4.156 4.350 0.000 0.000 0.197 61 E C 2.092 178.696 176.600 0.006 0.000 0.998 61 E CA 0.634 57.037 56.400 0.005 0.000 0.830 61 E CB -0.139 29.563 29.700 0.004 0.000 0.751 61 E HN 0.010 nan 8.360 nan 0.000 0.491 62 R N 1.029 121.533 120.500 0.007 0.000 2.092 62 R HA -0.068 4.272 4.340 0.000 0.000 0.231 62 R C 1.898 178.204 176.300 0.009 0.000 1.119 62 R CA 1.237 57.342 56.100 0.008 0.000 0.970 62 R CB -0.019 30.285 30.300 0.007 0.000 0.864 62 R HN 0.194 nan 8.270 nan 0.000 0.440 63 E N -0.962 119.243 120.200 0.008 0.000 2.216 63 E HA -0.107 4.243 4.350 0.000 0.000 0.192 63 E C 1.999 178.605 176.600 0.009 0.000 0.988 63 E CA 1.056 57.462 56.400 0.009 0.000 0.834 63 E CB 0.100 29.804 29.700 0.007 0.000 0.772 63 E HN 0.603 nan 8.360 nan 0.000 0.479 64 E N 1.153 121.358 120.200 0.008 0.000 2.204 64 E HA -0.118 4.232 4.350 0.000 0.000 0.194 64 E C 1.616 178.222 176.600 0.009 0.000 0.989 64 E CA 1.262 57.666 56.400 0.007 0.000 0.824 64 E CB -0.518 29.185 29.700 0.005 0.000 0.756 64 E HN 0.263 nan 8.360 nan 0.000 0.477 65 M N -0.790 118.818 119.600 0.012 0.000 2.394 65 M HA 0.041 4.521 4.480 0.000 0.000 0.266 65 M C 2.344 178.658 176.300 0.024 0.000 1.098 65 M CA 0.845 56.156 55.300 0.017 0.000 1.149 65 M CB 0.208 32.818 32.600 0.017 0.000 1.369 65 M HN 0.216 nan 8.290 nan 0.000 0.450 66 R N 0.585 121.098 120.500 0.022 0.000 2.070 66 R HA -0.177 4.163 4.340 0.000 0.000 0.232 66 R C 2.641 178.959 176.300 0.031 0.000 1.138 66 R CA 2.435 58.551 56.100 0.027 0.000 0.936 66 R CB -1.332 28.980 30.300 0.020 0.000 0.839 66 R HN 0.574 nan 8.270 nan 0.000 0.429 67 Q N 0.646 120.459 119.800 0.022 0.000 1.975 67 Q HA -0.233 4.107 4.340 0.000 0.000 0.205 67 Q C 2.145 178.157 176.000 0.020 0.000 0.990 67 Q CA 2.377 58.192 55.803 0.020 0.000 0.845 67 Q CB -1.802 26.943 28.738 0.011 0.000 0.913 67 Q HN 0.514 nan 8.270 nan 0.000 0.420 68 T N -0.183 114.378 114.554 0.012 0.000 2.718 68 T HA -0.187 4.163 4.350 0.000 0.000 0.266 68 T C 1.736 176.439 174.700 0.007 0.000 1.033 68 T CA 1.883 63.984 62.100 0.002 0.000 1.151 68 T CB -0.352 68.517 68.868 0.001 0.000 0.853 68 T HN 0.492 nan 8.240 nan 0.000 0.466 69 I N 0.189 120.785 120.570 0.044 0.000 2.339 69 I HA 0.075 4.245 4.170 0.000 0.000 0.245 69 I C 2.698 178.909 176.117 0.156 0.000 1.096 69 I CA 1.049 62.413 61.300 0.106 0.000 1.408 69 I CB -1.134 36.944 38.000 0.130 0.000 1.092 69 I HN 0.294 nan 8.210 nan 0.000 0.423 70 R N 1.167 121.731 120.500 0.107 0.000 2.105 70 R HA -0.211 4.129 4.340 0.000 0.000 0.239 70 R C 2.090 178.443 176.300 0.089 0.000 1.135 70 R CA 2.297 58.459 56.100 0.104 0.000 0.967 70 R CB -0.367 29.968 30.300 0.059 0.000 0.861 70 R HN 0.549 nan 8.270 nan 0.000 0.442 71 D N 0.229 120.653 120.400 0.041 0.000 2.137 71 D HA -0.143 4.497 4.640 0.000 0.000 0.202 71 D C 1.796 178.075 176.300 -0.035 0.000 0.970 71 D CA 1.139 55.145 54.000 0.008 0.000 0.837 71 D CB -0.410 40.385 40.800 -0.008 0.000 0.981 71 D HN 0.316 nan 8.370 nan 0.000 0.475 72 K N -1.310 119.030 120.400 -0.101 0.000 2.189 72 K HA -0.209 4.111 4.320 0.000 0.000 0.207 72 K C 1.237 177.562 176.600 -0.459 0.000 1.046 72 K CA 1.817 57.917 56.287 -0.310 0.000 0.928 72 K CB -0.308 31.925 32.500 -0.446 0.000 0.720 72 K HN 0.653 nan 8.250 nan 0.000 0.458 73 Y N -1.448 118.852 120.300 -0.000 0.000 2.444 73 Y HA 0.247 4.798 4.550 -0.000 0.000 0.252 73 Y C 0.762 176.662 175.900 -0.000 0.000 1.091 73 Y CA 0.100 58.200 58.100 -0.000 0.000 1.276 73 Y CB 1.580 40.040 38.460 -0.000 0.000 1.170 73 Y HN 0.183 nan 8.280 nan 0.000 0.517 74 G N 1.430 110.299 108.800 0.116 0.000 2.871 74 G HA2 -0.175 3.785 3.960 0.000 0.000 0.262 74 G HA3 -0.175 3.785 3.960 0.000 0.000 0.262 74 G C -0.649 174.293 174.900 0.069 0.000 1.126 74 G CA -0.091 45.051 45.100 0.070 0.000 1.130 74 G HN 0.217 nan 8.290 nan 0.000 0.549 75 L N 0.130 121.390 121.223 0.063 0.000 2.818 75 L HA 1.039 5.379 4.340 0.000 0.000 0.230 75 L C 0.911 177.799 176.870 0.031 0.000 2.013 75 L CA -0.306 54.562 54.840 0.047 0.000 2.420 75 L CB 0.329 42.419 42.059 0.052 0.000 2.612 75 L HN 0.807 nan 8.230 nan 0.000 0.595 76 K N 0.000 120.415 120.400 0.025 0.000 2.780 76 K HA 0.000 4.320 4.320 0.000 0.000 0.191 76 K CA 0.000 56.298 56.287 0.018 0.000 0.838 76 K CB 0.000 32.508 32.500 0.014 0.000 1.064 76 K HN 0.000 nan 8.250 nan 0.000 0.543