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 3dxd_1_D DATA FIRST_RESID 667 DATA SEQUENCE VEPEERHLSK MQQNGYENPT YKFFEQ 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 667 V HA 0.000 nan 4.120 nan 0.000 0.244 667 V C 0.000 176.086 176.094 -0.013 0.000 1.182 667 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 667 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 668 E N 2.860 123.056 120.200 -0.005 0.000 2.416 668 E HA 0.170 4.520 4.350 0.000 0.000 0.254 668 E C -1.431 175.176 176.600 0.011 0.000 1.241 668 E CA -1.141 55.262 56.400 0.005 0.000 0.969 668 E CB 1.133 30.840 29.700 0.011 0.000 0.999 668 E HN 0.302 nan 8.360 nan 0.000 0.481 669 P HA -0.098 nan 4.420 nan 0.000 0.215 669 P C 1.084 178.470 177.300 0.144 0.000 1.157 669 P CA 1.064 64.214 63.100 0.083 0.000 0.856 669 P CB 0.167 31.915 31.700 0.079 0.000 0.786 670 E N 0.043 120.298 120.200 0.090 0.000 2.023 670 E HA -0.256 4.094 4.350 0.000 0.000 0.196 670 E C 2.134 178.779 176.600 0.075 0.000 1.003 670 E CA 1.105 57.555 56.400 0.083 0.000 0.809 670 E CB -0.385 29.340 29.700 0.041 0.000 0.755 670 E HN 0.076 nan 8.360 nan 0.000 0.449 671 E N 0.972 121.195 120.200 0.039 0.000 2.097 671 E HA -0.265 4.085 4.350 0.000 0.000 0.196 671 E C 2.145 178.749 176.600 0.007 0.000 1.000 671 E CA 1.272 57.684 56.400 0.020 0.000 0.804 671 E CB -0.168 29.536 29.700 0.008 0.000 0.740 671 E HN 0.151 nan 8.360 nan 0.000 0.454 672 R N -0.740 119.745 120.500 -0.024 0.000 2.070 672 R HA -0.140 4.201 4.340 0.000 0.000 0.233 672 R C 2.643 178.875 176.300 -0.115 0.000 1.137 672 R CA 1.674 57.715 56.100 -0.098 0.000 0.945 672 R CB -0.270 29.918 30.300 -0.187 0.000 0.845 672 R HN 0.360 nan 8.270 nan 0.000 0.430 673 H N 0.257 119.326 119.070 -0.001 0.000 2.353 673 H HA -0.145 4.411 4.556 0.000 0.000 0.300 673 H C 2.209 177.535 175.328 -0.003 0.000 1.090 673 H CA 1.427 57.473 56.048 -0.004 0.000 1.327 673 H CB -0.169 29.585 29.762 -0.014 0.000 1.383 673 H HN 0.252 nan 8.280 nan 0.000 0.508 674 L N 0.231 121.522 121.223 0.113 0.000 2.046 674 L HA -0.176 4.164 4.340 0.000 0.000 0.208 674 L C 2.481 179.375 176.870 0.040 0.000 1.077 674 L CA 0.959 55.835 54.840 0.061 0.000 0.747 674 L CB -0.166 41.919 42.059 0.043 0.000 0.896 674 L HN 0.150 nan 8.230 nan 0.000 0.432 675 S N -0.505 115.210 115.700 0.026 0.000 2.368 675 S HA -0.134 4.336 4.470 0.000 0.000 0.224 675 S C 1.837 176.450 174.600 0.020 0.000 1.029 675 S CA 0.943 59.152 58.200 0.015 0.000 0.988 675 S CB -0.010 63.191 63.200 0.001 0.000 0.838 675 S HN 0.329 nan 8.310 nan 0.000 0.462 676 K N 1.073 121.486 120.400 0.022 0.000 2.097 676 K HA 0.047 4.368 4.320 0.000 0.000 0.206 676 K C 1.962 178.595 176.600 0.055 0.000 1.049 676 K CA 0.853 57.161 56.287 0.036 0.000 0.933 676 K CB -0.471 32.052 32.500 0.039 0.000 0.717 676 K HN 0.351 nan 8.250 nan 0.000 0.442 677 M N 1.158 120.794 119.600 0.060 0.000 2.213 677 M HA -0.145 4.336 4.480 0.000 0.000 0.263 677 M C 2.003 178.332 176.300 0.048 0.000 1.062 677 M CA 1.583 56.919 55.300 0.060 0.000 1.105 677 M CB -0.675 31.953 32.600 0.046 0.000 1.385 677 M HN 0.224 nan 8.290 nan 0.000 0.417 678 Q N -0.910 118.912 119.800 0.036 0.000 2.123 678 Q HA -0.104 4.236 4.340 0.000 0.000 0.196 678 Q C 2.162 178.178 176.000 0.027 0.000 0.958 678 Q CA 0.845 56.665 55.803 0.028 0.000 0.841 678 Q CB 0.181 28.931 28.738 0.021 0.000 0.915 678 Q HN 0.522 nan 8.270 nan 0.000 0.455 679 Q N 0.081 119.898 119.800 0.027 0.000 2.089 679 Q HA -0.021 4.319 4.340 0.000 0.000 0.195 679 Q C 1.071 177.088 176.000 0.028 0.000 0.963 679 Q CA 1.183 57.000 55.803 0.023 0.000 0.834 679 Q CB 0.084 28.834 28.738 0.018 0.000 0.906 679 Q HN 0.431 nan 8.270 nan 0.000 0.452 680 N N -0.680 118.043 118.700 0.038 0.000 2.407 680 N HA 0.178 4.918 4.740 0.000 0.000 0.182 680 N C 0.719 176.264 175.510 0.059 0.000 1.079 680 N CA 0.439 53.516 53.050 0.044 0.000 0.882 680 N CB 0.908 39.424 38.487 0.049 0.000 1.106 680 N HN 0.221 nan 8.380 nan 0.000 0.461 681 G N 0.955 109.801 108.800 0.076 0.000 2.601 681 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 681 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 681 G C -0.977 174.031 174.900 0.180 0.000 1.289 681 G CA 0.119 45.282 45.100 0.105 0.000 0.920 681 G HN 0.346 nan 8.290 nan 0.000 0.571 682 Y N 0.873 121.184 120.300 0.020 0.000 2.362 682 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 682 Y C -0.471 175.444 175.900 0.026 0.000 1.083 682 Y CA -0.685 57.430 58.100 0.025 0.000 1.073 682 Y CB 1.336 39.812 38.460 0.025 0.000 1.211 682 Y HN 0.647 nan 8.280 nan 0.000 0.433 683 E N 4.213 124.165 120.200 -0.414 0.000 2.167 683 E HA 0.104 4.454 4.350 0.000 0.000 0.284 683 E C -0.833 175.434 176.600 -0.555 0.000 1.016 683 E CA -0.814 55.396 56.400 -0.316 0.000 0.817 683 E CB 0.746 30.340 29.700 -0.176 0.000 1.080 683 E HN 0.467 nan 8.360 nan 0.000 0.397 684 N N 4.980 123.547 118.700 -0.221 0.000 2.438 684 N HA -0.005 4.735 4.740 0.000 0.000 0.267 684 N C -1.580 173.933 175.510 0.005 0.000 1.222 684 N CA -1.694 51.321 53.050 -0.058 0.000 0.930 684 N CB 0.758 39.316 38.487 0.118 0.000 1.083 684 N HN 0.272 nan 8.380 nan 0.000 0.476 685 P HA -0.066 nan 4.420 nan 0.000 0.223 685 P C 0.807 178.166 177.300 0.098 0.000 1.151 685 P CA 0.976 64.093 63.100 0.029 0.000 0.787 685 P CB 0.216 31.924 31.700 0.012 0.000 0.788 686 T N -0.538 114.081 114.554 0.108 0.000 2.674 686 T HA -0.218 4.132 4.350 0.000 0.000 0.265 686 T C 1.732 176.605 174.700 0.288 0.000 1.039 686 T CA 1.388 63.561 62.100 0.123 0.000 1.150 686 T CB -1.256 67.709 68.868 0.161 0.000 0.864 686 T HN 0.066 nan 8.240 nan 0.000 0.427 687 Y N 1.871 122.276 120.300 0.175 0.000 2.181 687 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 687 Y C 2.474 178.469 175.900 0.160 0.000 1.146 687 Y CA 1.362 59.571 58.100 0.182 0.000 1.164 687 Y CB -0.153 38.370 38.460 0.105 0.000 0.982 687 Y HN 0.015 nan 8.280 nan 0.000 0.515 688 K N -0.726 119.757 120.400 0.137 0.000 2.097 688 K HA -0.192 4.128 4.320 0.000 0.000 0.205 688 K C 2.052 178.652 176.600 0.001 0.000 1.050 688 K CA 1.362 57.662 56.287 0.022 0.000 0.938 688 K CB -0.484 32.052 32.500 0.059 0.000 0.718 688 K HN 0.362 nan 8.250 nan 0.000 0.442 689 F N 0.676 120.569 119.950 -0.095 0.000 2.014 689 F HA -0.209 4.317 4.527 -0.000 0.000 0.295 689 F C 1.569 177.292 175.800 -0.128 0.000 1.145 689 F CA 1.504 59.410 58.000 -0.156 0.000 1.178 689 F CB -0.422 38.414 39.000 -0.273 0.000 0.972 689 F HN -0.079 nan 8.300 nan 0.000 0.476 690 F N 1.279 121.379 119.950 0.249 0.000 2.724 690 F HA -0.072 4.455 4.527 0.000 0.000 0.297 690 F C 2.017 177.743 175.800 -0.123 0.000 1.200 690 F CA 0.815 58.876 58.000 0.102 0.000 1.468 690 F CB -1.102 37.984 39.000 0.143 0.000 1.116 690 F HN 0.142 nan 8.300 nan 0.000 0.599 691 E N -0.296 119.866 120.200 -0.063 0.000 2.216 691 E HA -0.076 4.274 4.350 0.000 0.000 0.192 691 E C 0.611 177.145 176.600 -0.110 0.000 0.988 691 E CA 0.803 57.106 56.400 -0.162 0.000 0.834 691 E CB 0.209 29.769 29.700 -0.234 0.000 0.772 691 E HN 0.352 nan 8.360 nan 0.000 0.479 692 Q N 0.000 119.709 119.800 -0.151 0.000 2.315 692 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 692 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 692 Q CB 0.000 28.622 28.738 -0.192 0.000 1.108 692 Q HN 0.000 nan 8.270 nan 0.000 0.481