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 3i4m_1_L DATA FIRST_RESID 24 DATA SEQUENCE TATLKYICAE CSSKLSLSRT DAVRCKDCGH RILLKARTKR LVQFEAR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.696 174.700 -0.006 0.000 1.109 24 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 24 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 25 A N 1.156 123.971 122.820 -0.009 0.000 2.050 25 A HA 0.272 4.592 4.320 0.000 0.000 0.273 25 A C 0.085 177.659 177.584 -0.016 0.000 1.260 25 A CA 0.229 52.259 52.037 -0.013 0.000 0.657 25 A CB -2.365 16.629 19.000 -0.011 0.000 1.412 25 A HN 1.419 nan 8.150 nan 0.000 0.281 26 T N 3.721 118.263 114.554 -0.020 0.000 2.916 26 T HA 0.447 4.797 4.350 0.000 0.000 0.303 26 T C 1.383 176.060 174.700 -0.037 0.000 1.025 26 T CA 0.636 62.720 62.100 -0.025 0.000 1.142 26 T CB 0.157 69.008 68.868 -0.028 0.000 0.947 26 T HN 1.136 nan 8.240 nan 0.000 0.544 27 L N 1.704 122.907 121.223 -0.034 0.000 2.985 27 L HA 0.649 4.989 4.340 0.000 0.000 0.201 27 L C 1.180 177.999 176.870 -0.085 0.000 1.291 27 L CA -0.803 54.010 54.840 -0.045 0.000 1.141 27 L CB 0.383 42.432 42.059 -0.017 0.000 2.131 27 L HN 0.569 nan 8.230 nan 0.000 0.538 28 K N -2.533 117.809 120.400 -0.097 0.000 3.108 28 K HA 0.253 4.573 4.320 0.000 0.000 0.270 28 K C -0.343 176.248 176.600 -0.014 0.000 2.640 28 K CA -0.367 55.802 56.287 -0.197 0.000 1.551 28 K CB 0.258 32.448 32.500 -0.517 0.000 2.885 28 K HN 0.535 nan 8.250 nan 0.000 0.433 29 Y N 0.831 121.135 120.300 0.007 0.000 2.618 29 Y HA 0.647 5.197 4.550 -0.000 0.000 0.326 29 Y C 0.287 176.192 175.900 0.007 0.000 1.168 29 Y CA -1.398 56.707 58.100 0.007 0.000 1.269 29 Y CB 1.580 40.045 38.460 0.008 0.000 1.388 29 Y HN 0.009 nan 8.280 nan 0.000 0.528 30 I N 0.300 120.985 120.570 0.191 0.000 3.004 30 I HA 0.171 4.341 4.170 0.000 0.000 0.305 30 I C -1.357 174.800 176.117 0.067 0.000 1.312 30 I CA -0.785 60.574 61.300 0.099 0.000 0.992 30 I CB 2.337 40.377 38.000 0.067 0.000 1.282 30 I HN 0.586 nan 8.210 nan 0.000 0.449 31 C N 3.047 122.377 119.300 0.049 0.000 2.452 31 C HA 0.615 5.075 4.460 0.000 0.000 0.379 31 C C 1.768 176.761 174.990 0.005 0.000 1.275 31 C CA 0.190 59.229 59.018 0.034 0.000 2.056 31 C CB 0.635 28.399 27.740 0.041 0.000 2.506 31 C HN 0.972 nan 8.230 nan 0.000 0.560 32 A N 3.953 126.763 122.820 -0.017 0.000 1.883 32 A HA -0.120 4.200 4.320 0.000 0.000 0.217 32 A C 1.812 179.355 177.584 -0.067 0.000 1.186 32 A CA 2.381 54.387 52.037 -0.052 0.000 0.624 32 A CB -0.360 18.587 19.000 -0.090 0.000 0.822 32 A HN 0.945 nan 8.150 nan 0.000 0.444 33 E N -0.878 119.270 120.200 -0.088 0.000 2.075 33 E HA -0.000 4.350 4.350 0.000 0.000 0.193 33 E C 1.819 178.406 176.600 -0.021 0.000 0.950 33 E CA 0.823 57.178 56.400 -0.075 0.000 0.859 33 E CB -0.931 28.695 29.700 -0.122 0.000 0.846 33 E HN 0.692 nan 8.360 nan 0.000 0.467 34 C N 2.802 122.106 119.300 0.006 0.000 2.428 34 C HA 0.233 4.693 4.460 0.000 0.000 0.347 34 C C 0.651 175.652 174.990 0.019 0.000 1.345 34 C CA -0.910 58.121 59.018 0.021 0.000 1.586 34 C CB -2.471 25.293 27.740 0.039 0.000 1.638 34 C HN 0.262 nan 8.230 nan 0.000 0.597 35 S N 1.605 117.311 115.700 0.010 0.000 4.004 35 S HA 0.185 4.655 4.470 0.000 0.000 0.480 35 S C 0.091 174.703 174.600 0.019 0.000 1.098 35 S CA 0.896 59.104 58.200 0.014 0.000 1.033 35 S CB -0.783 62.421 63.200 0.006 0.000 0.714 35 S HN 1.926 nan 8.310 nan 0.000 0.501 36 S N 1.690 117.407 115.700 0.027 0.000 2.584 36 S HA 0.384 4.854 4.470 0.000 0.000 0.282 36 S C -0.754 173.864 174.600 0.031 0.000 1.138 36 S CA -1.433 56.782 58.200 0.025 0.000 0.987 36 S CB 0.410 63.623 63.200 0.022 0.000 1.137 36 S HN 0.837 nan 8.310 nan 0.000 0.457 37 K N 1.701 122.116 120.400 0.025 0.000 2.599 37 K HA 0.027 4.347 4.320 0.000 0.000 0.275 37 K C 0.052 176.665 176.600 0.022 0.000 0.983 37 K CA 0.221 56.521 56.287 0.022 0.000 1.076 37 K CB 0.052 32.556 32.500 0.006 0.000 0.822 37 K HN 0.523 nan 8.250 nan 0.000 0.485 38 L N 0.812 122.047 121.223 0.021 0.000 3.909 38 L HA 0.347 4.687 4.340 0.000 0.000 0.209 38 L C -0.255 176.589 176.870 -0.044 0.000 1.206 38 L CA 1.248 56.099 54.840 0.018 0.000 1.361 38 L CB 0.363 42.468 42.059 0.075 0.000 1.798 38 L HN 0.957 nan 8.230 nan 0.000 0.767 39 S N -1.694 113.955 115.700 -0.086 0.000 4.030 39 S HA 0.121 4.591 4.470 0.000 0.000 0.666 39 S C -0.651 173.879 174.600 -0.115 0.000 1.179 39 S CA 0.306 58.331 58.200 -0.292 0.000 1.312 39 S CB -1.149 61.883 63.200 -0.280 0.000 0.373 39 S HN 0.997 nan 8.310 nan 0.000 1.163 40 L N -0.301 120.837 121.223 -0.141 0.000 2.312 40 L HA 0.480 4.820 4.340 0.000 0.000 0.322 40 L C -1.083 175.780 176.870 -0.011 0.000 0.614 40 L CA -0.187 54.634 54.840 -0.031 0.000 1.186 40 L CB -0.154 41.926 42.059 0.036 0.000 1.735 40 L HN 1.819 nan 8.230 nan 0.000 0.334 41 S N -1.028 114.699 115.700 0.044 0.000 2.686 41 S HA 0.463 4.933 4.470 0.000 0.000 0.273 41 S C -1.578 173.055 174.600 0.055 0.000 1.060 41 S CA -1.147 57.087 58.200 0.058 0.000 0.845 41 S CB 1.579 64.793 63.200 0.024 0.000 1.086 41 S HN 0.623 nan 8.310 nan 0.000 0.461 42 R N 1.180 121.712 120.500 0.053 0.000 3.259 42 R HA -0.047 4.293 4.340 0.000 0.000 0.182 42 R C 0.667 176.985 176.300 0.031 0.000 0.780 42 R CA 1.247 57.371 56.100 0.039 0.000 0.926 42 R CB -1.219 29.099 30.300 0.029 0.000 1.019 42 R HN 1.061 nan 8.270 nan 0.000 0.345 43 T N -0.292 114.279 114.554 0.028 0.000 8.285 43 T HA -0.187 4.163 4.350 0.000 0.000 0.317 43 T C 0.380 175.094 174.700 0.024 0.000 2.029 43 T CA 1.654 63.767 62.100 0.022 0.000 3.092 43 T CB -0.784 68.094 68.868 0.016 0.000 2.254 43 T HN 0.756 nan 8.240 nan 0.000 1.172 44 D N 1.929 122.348 120.400 0.031 0.000 2.396 44 D HA 0.428 5.068 4.640 0.000 0.000 0.255 44 D C 1.290 177.611 176.300 0.035 0.000 1.224 44 D CA 1.131 55.149 54.000 0.031 0.000 0.894 44 D CB -0.458 40.363 40.800 0.035 0.000 0.939 44 D HN 0.991 nan 8.370 nan 0.000 0.506 45 A N -1.224 121.615 122.820 0.031 0.000 5.858 45 A HA -0.226 4.094 4.320 0.000 0.000 0.227 45 A C 0.760 178.365 177.584 0.034 0.000 2.391 45 A CA 0.336 52.389 52.037 0.028 0.000 0.701 45 A CB -0.946 18.070 19.000 0.026 0.000 0.868 45 A HN 0.196 nan 8.150 nan 0.000 0.333 46 V N -0.984 118.949 119.914 0.032 0.000 3.041 46 V HA 0.149 4.269 4.120 0.000 0.000 0.243 46 V C 1.152 177.266 176.094 0.034 0.000 1.684 46 V CA 0.854 63.172 62.300 0.030 0.000 1.063 46 V CB -0.289 31.541 31.823 0.011 0.000 0.978 46 V HN 0.868 nan 8.190 nan 0.000 0.413 47 R N -0.054 120.464 120.500 0.030 0.000 2.980 47 R HA 0.216 4.556 4.340 0.000 0.000 0.285 47 R C 0.122 176.451 176.300 0.047 0.000 1.072 47 R CA 0.565 56.685 56.100 0.033 0.000 1.203 47 R CB 0.272 30.584 30.300 0.020 0.000 1.163 47 R HN 0.485 nan 8.270 nan 0.000 0.545 48 C N 0.523 119.854 119.300 0.051 0.000 2.364 48 C HA 0.227 4.687 4.460 0.000 0.000 0.356 48 C C 0.340 175.355 174.990 0.043 0.000 1.201 48 C CA -0.859 58.193 59.018 0.056 0.000 2.227 48 C CB 0.455 28.233 27.740 0.064 0.000 2.387 48 C HN 0.570 nan 8.230 nan 0.000 0.546 49 K N 3.714 124.138 120.400 0.040 0.000 2.978 49 K HA 0.137 4.457 4.320 0.000 0.000 0.261 49 K C -0.104 176.512 176.600 0.027 0.000 1.181 49 K CA 0.924 57.229 56.287 0.029 0.000 1.164 49 K CB -0.504 32.011 32.500 0.025 0.000 1.331 49 K HN 0.894 nan 8.250 nan 0.000 0.266 50 D N -1.698 118.719 120.400 0.028 0.000 3.225 50 D HA -0.138 4.502 4.640 0.000 0.000 0.077 50 D C -0.927 175.391 176.300 0.031 0.000 1.584 50 D CA -0.191 53.825 54.000 0.026 0.000 0.500 50 D CB -0.437 40.381 40.800 0.029 0.000 3.279 50 D HN 0.241 nan 8.370 nan 0.000 0.202 51 C N 2.548 121.878 119.300 0.051 0.000 2.592 51 C HA 0.530 4.990 4.460 0.000 0.000 0.408 51 C C 2.222 177.242 174.990 0.049 0.000 1.436 51 C CA 0.694 59.756 59.018 0.074 0.000 1.595 51 C CB -0.322 27.508 27.740 0.150 0.000 2.487 51 C HN 0.533 nan 8.230 nan 0.000 0.610 52 G N 2.530 111.320 108.800 -0.017 0.000 2.462 52 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 52 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 52 G C 0.748 175.635 174.900 -0.022 0.000 1.121 52 G CA 0.182 45.257 45.100 -0.042 0.000 0.758 52 G HN 0.912 nan 8.290 nan 0.000 0.559 53 H N 1.250 120.322 119.070 0.004 0.000 3.212 53 H HA -0.048 4.508 4.556 0.000 0.000 0.217 53 H C 0.805 176.133 175.328 0.000 0.000 0.748 53 H CA 0.540 56.589 56.048 0.001 0.000 1.387 53 H CB 0.008 29.771 29.762 0.002 0.000 1.482 53 H HN 0.397 nan 8.280 nan 0.000 0.480 54 R N 4.084 124.638 120.500 0.090 0.000 3.441 54 R HA 0.009 4.349 4.340 0.000 0.000 0.225 54 R C 1.570 177.892 176.300 0.037 0.000 1.756 54 R CA -0.018 56.111 56.100 0.049 0.000 1.504 54 R CB -0.206 30.107 30.300 0.022 0.000 1.183 54 R HN 0.433 nan 8.270 nan 0.000 0.567 55 I N -1.655 118.945 120.570 0.049 0.000 6.419 55 I HA 0.270 4.440 4.170 0.000 0.000 0.208 55 I C 0.486 176.591 176.117 -0.020 0.000 0.866 55 I CA -0.343 60.963 61.300 0.009 0.000 1.629 55 I CB -0.613 37.389 38.000 0.003 0.000 1.340 55 I HN 0.143 nan 8.210 nan 0.000 0.452 56 L N 0.260 121.470 121.223 -0.022 0.000 1.541 56 L HA -0.050 4.290 4.340 0.000 0.000 0.531 56 L C -0.786 176.037 176.870 -0.077 0.000 1.000 56 L CA -0.114 54.706 54.840 -0.035 0.000 1.155 56 L CB -0.711 41.314 42.059 -0.056 0.000 1.977 56 L HN 0.455 nan 8.230 nan 0.000 1.079 57 L N 2.820 124.029 121.223 -0.023 0.000 2.416 57 L HA 0.435 4.775 4.340 0.000 0.000 0.263 57 L C 1.169 178.062 176.870 0.039 0.000 1.065 57 L CA -0.453 54.377 54.840 -0.016 0.000 0.798 57 L CB 1.382 43.447 42.059 0.011 0.000 1.267 57 L HN 0.649 nan 8.230 nan 0.000 0.467 58 K N 0.684 121.119 120.400 0.059 0.000 2.358 58 K HA 0.249 4.570 4.320 0.000 0.000 0.197 58 K C 0.091 176.785 176.600 0.155 0.000 1.025 58 K CA 0.405 56.799 56.287 0.179 0.000 1.104 58 K CB 0.464 33.039 32.500 0.124 0.000 0.855 58 K HN 0.721 nan 8.250 nan 0.000 0.531 59 A N 1.743 124.621 122.820 0.096 0.000 2.431 59 A HA -0.242 4.078 4.320 0.000 0.000 0.683 59 A C -0.016 177.604 177.584 0.059 0.000 0.207 59 A CA 0.588 52.667 52.037 0.069 0.000 0.202 59 A CB -0.740 18.301 19.000 0.067 0.000 3.949 59 A HN 0.643 nan 8.150 nan 0.000 0.546 60 R N 0.532 121.060 120.500 0.047 0.000 2.840 60 R HA 0.150 4.490 4.340 0.000 0.000 0.272 60 R C 0.354 176.677 176.300 0.039 0.000 0.975 60 R CA 1.433 57.559 56.100 0.044 0.000 1.132 60 R CB 0.041 30.366 30.300 0.042 0.000 1.024 60 R HN 0.879 nan 8.270 nan 0.000 0.455 61 T N 2.211 116.787 114.554 0.036 0.000 2.875 61 T HA 0.132 4.482 4.350 0.000 0.000 0.284 61 T C 0.834 175.548 174.700 0.023 0.000 0.995 61 T CA -0.761 61.355 62.100 0.027 0.000 1.060 61 T CB 1.640 70.522 68.868 0.023 0.000 0.967 61 T HN 0.453 nan 8.240 nan 0.000 0.476 62 K N 1.398 121.807 120.400 0.015 0.000 2.063 62 K HA -0.007 4.313 4.320 0.000 0.000 0.208 62 K C 0.785 177.392 176.600 0.013 0.000 1.048 62 K CA 1.113 57.407 56.287 0.012 0.000 0.928 62 K CB -0.063 32.441 32.500 0.006 0.000 0.713 62 K HN 0.405 nan 8.250 nan 0.000 0.442 63 R N 0.773 121.279 120.500 0.010 0.000 2.523 63 R HA -0.052 4.288 4.340 0.000 0.000 0.281 63 R C -0.331 175.975 176.300 0.011 0.000 0.969 63 R CA 0.042 56.145 56.100 0.006 0.000 1.093 63 R CB 0.045 30.346 30.300 0.001 0.000 0.917 63 R HN 0.137 nan 8.270 nan 0.000 0.408 64 L N 4.841 126.069 121.223 0.007 0.000 2.313 64 L HA 0.130 4.470 4.340 0.000 0.000 0.282 64 L C 0.112 176.981 176.870 -0.002 0.000 1.092 64 L CA -0.563 54.286 54.840 0.016 0.000 0.831 64 L CB 1.040 43.108 42.059 0.016 0.000 1.159 64 L HN 0.426 nan 8.230 nan 0.000 0.442 65 V N 2.009 121.933 119.914 0.018 0.000 3.083 65 V HA 0.463 4.583 4.120 0.000 0.000 0.306 65 V C -0.278 175.771 176.094 -0.075 0.000 1.077 65 V CA -0.667 61.599 62.300 -0.058 0.000 1.073 65 V CB 1.359 33.196 31.823 0.024 0.000 1.081 65 V HN 0.894 nan 8.190 nan 0.000 0.474 66 Q N 0.378 119.972 119.800 -0.343 0.000 2.416 66 Q HA 0.717 5.057 4.340 0.000 0.000 0.281 66 Q C -2.169 173.499 176.000 -0.553 0.000 1.067 66 Q CA -0.613 55.060 55.803 -0.216 0.000 0.809 66 Q CB 2.515 31.178 28.738 -0.125 0.000 1.418 66 Q HN 0.714 nan 8.270 nan 0.000 0.411 67 F N 0.055 120.006 119.950 0.001 0.000 2.664 67 F HA 0.399 4.926 4.527 -0.000 0.000 0.317 67 F C -0.922 174.878 175.800 0.001 0.000 1.108 67 F CA -0.931 57.070 58.000 0.001 0.000 0.957 67 F CB 1.762 40.763 39.000 0.001 0.000 1.365 67 F HN 0.448 nan 8.300 nan 0.000 0.475 68 E N 0.349 120.674 120.200 0.209 0.000 2.197 68 E HA 0.580 4.930 4.350 0.000 0.000 0.281 68 E C -0.529 176.132 176.600 0.102 0.000 0.995 68 E CA -0.710 55.757 56.400 0.112 0.000 0.808 68 E CB 1.332 31.077 29.700 0.075 0.000 1.093 68 E HN 0.647 nan 8.360 nan 0.000 0.394 69 A N 4.024 126.884 122.820 0.067 0.000 3.033 69 A HA 0.295 4.615 4.320 0.000 0.000 0.250 69 A C -0.166 177.436 177.584 0.030 0.000 1.633 69 A CA -0.151 51.913 52.037 0.044 0.000 1.290 69 A CB -0.588 18.432 19.000 0.033 0.000 1.048 69 A HN 0.443 nan 8.150 nan 0.000 0.648 70 R N 0.000 120.521 120.500 0.034 0.000 0.000 70 R HA 0.000 4.340 4.340 0.000 0.000 0.000 70 R CA 0.000 56.114 56.100 0.024 0.000 0.000 70 R CB 0.000 30.315 30.300 0.024 0.000 0.000 70 R HN 0.000 nan 8.270 nan 0.000 0.000