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 3i4n_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 0.000 174.694 174.700 -0.010 0.000 1.109 24 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 24 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 25 A N 0.247 123.060 122.820 -0.012 0.000 2.435 25 A HA 0.316 4.636 4.320 0.000 0.000 0.686 25 A C 0.243 177.814 177.584 -0.022 0.000 0.138 25 A CA 0.141 52.168 52.037 -0.016 0.000 0.025 25 A CB -2.357 16.633 19.000 -0.016 0.000 3.974 25 A HN 1.781 nan 8.150 nan 0.000 0.548 26 T N 2.834 117.371 114.554 -0.027 0.000 2.724 26 T HA 0.464 4.814 4.350 0.000 0.000 0.324 26 T C 1.269 175.939 174.700 -0.049 0.000 1.071 26 T CA 0.919 62.997 62.100 -0.037 0.000 1.061 26 T CB 0.031 68.874 68.868 -0.042 0.000 0.990 26 T HN 1.314 nan 8.240 nan 0.000 0.543 27 L N -0.856 120.329 121.223 -0.062 0.000 2.794 27 L HA 0.752 5.092 4.340 0.000 0.000 0.247 27 L C 0.807 177.587 176.870 -0.151 0.000 1.765 27 L CA -1.075 53.716 54.840 -0.082 0.000 1.880 27 L CB 0.819 42.847 42.059 -0.052 0.000 2.151 27 L HN 0.556 nan 8.230 nan 0.000 0.571 28 K N -2.131 118.155 120.400 -0.190 0.000 3.061 28 K HA 0.267 4.587 4.320 0.000 0.000 0.283 28 K C -0.735 175.686 176.600 -0.299 0.000 2.801 28 K CA -0.345 55.707 56.287 -0.391 0.000 1.574 28 K CB 0.264 32.321 32.500 -0.740 0.000 3.029 28 K HN 0.454 nan 8.250 nan 0.000 0.374 29 Y N 0.989 121.294 120.300 0.007 0.000 2.618 29 Y HA 0.657 5.207 4.550 -0.000 0.000 0.326 29 Y C 0.397 176.302 175.900 0.008 0.000 1.168 29 Y CA -1.345 56.760 58.100 0.008 0.000 1.269 29 Y CB 1.342 39.808 38.460 0.009 0.000 1.388 29 Y HN 0.051 nan 8.280 nan 0.000 0.528 30 I N -0.149 120.537 120.570 0.193 0.000 3.195 30 I HA 0.302 4.472 4.170 0.000 0.000 0.313 30 I C -1.395 174.768 176.117 0.076 0.000 1.237 30 I CA -0.939 60.422 61.300 0.101 0.000 0.963 30 I CB 2.208 40.248 38.000 0.066 0.000 1.278 30 I HN 0.561 nan 8.210 nan 0.000 0.460 31 C N 1.742 121.073 119.300 0.052 0.000 2.365 31 C HA 0.696 5.156 4.460 0.000 0.000 0.351 31 C C 1.737 176.736 174.990 0.015 0.000 1.240 31 C CA 0.101 59.142 59.018 0.039 0.000 2.062 31 C CB 0.777 28.541 27.740 0.040 0.000 2.387 31 C HN 0.961 nan 8.230 nan 0.000 0.537 32 A N 3.489 126.309 122.820 -0.000 0.000 1.908 32 A HA -0.112 4.208 4.320 0.000 0.000 0.218 32 A C 1.725 179.276 177.584 -0.056 0.000 1.181 32 A CA 2.472 54.489 52.037 -0.033 0.000 0.627 32 A CB -0.251 18.715 19.000 -0.057 0.000 0.818 32 A HN 0.959 nan 8.150 nan 0.000 0.445 33 E N -1.752 118.404 120.200 -0.074 0.000 2.357 33 E HA 0.058 4.408 4.350 0.000 0.000 0.202 33 E C 1.564 178.146 176.600 -0.031 0.000 0.855 33 E CA 0.587 56.942 56.400 -0.074 0.000 1.048 33 E CB -0.641 28.976 29.700 -0.138 0.000 1.037 33 E HN 0.647 nan 8.360 nan 0.000 0.499 34 C N 2.500 121.794 119.300 -0.010 0.000 2.454 34 C HA 0.324 4.784 4.460 0.000 0.000 0.321 34 C C 0.718 175.715 174.990 0.013 0.000 1.299 34 C CA -0.850 58.174 59.018 0.009 0.000 1.683 34 C CB -2.173 25.584 27.740 0.028 0.000 1.772 34 C HN 0.242 nan 8.230 nan 0.000 0.596 35 S N 1.854 117.558 115.700 0.007 0.000 3.332 35 S HA 0.253 4.723 4.470 0.000 0.000 0.398 35 S C 0.045 174.655 174.600 0.016 0.000 1.174 35 S CA 0.879 59.087 58.200 0.013 0.000 0.953 35 S CB -0.556 62.648 63.200 0.007 0.000 0.664 35 S HN 2.025 nan 8.310 nan 0.000 0.491 36 S N 1.034 116.748 115.700 0.023 0.000 2.639 36 S HA 0.327 4.797 4.470 0.000 0.000 0.319 36 S C -0.901 173.714 174.600 0.025 0.000 0.991 36 S CA -1.488 56.724 58.200 0.020 0.000 0.858 36 S CB 0.034 63.245 63.200 0.017 0.000 1.068 36 S HN 0.908 nan 8.310 nan 0.000 0.458 37 K N 1.390 121.799 120.400 0.016 0.000 2.599 37 K HA 0.038 4.358 4.320 0.000 0.000 0.275 37 K C 0.258 176.867 176.600 0.014 0.000 0.983 37 K CA 0.244 56.536 56.287 0.008 0.000 1.076 37 K CB 0.059 32.553 32.500 -0.009 0.000 0.822 37 K HN 0.543 nan 8.250 nan 0.000 0.485 38 L N 0.822 122.054 121.223 0.015 0.000 2.865 38 L HA 0.193 4.533 4.340 0.000 0.000 0.167 38 L C 0.076 176.947 176.870 0.001 0.000 1.135 38 L CA 1.391 56.252 54.840 0.034 0.000 0.895 38 L CB 0.140 42.254 42.059 0.092 0.000 1.643 38 L HN 0.942 nan 8.230 nan 0.000 0.518 39 S N -1.222 114.455 115.700 -0.038 0.000 3.845 39 S HA 0.000 4.471 4.470 0.000 0.000 0.641 39 S C -0.497 174.129 174.600 0.044 0.000 1.900 39 S CA 0.555 58.647 58.200 -0.181 0.000 2.062 39 S CB -1.064 62.020 63.200 -0.193 0.000 0.327 39 S HN 0.879 nan 8.310 nan 0.000 1.788 40 L N -0.762 120.479 121.223 0.030 0.000 2.982 40 L HA 0.379 4.719 4.340 0.000 0.000 0.251 40 L C -0.829 176.132 176.870 0.151 0.000 0.874 40 L CA -0.190 54.707 54.840 0.095 0.000 1.099 40 L CB -0.427 41.704 42.059 0.119 0.000 1.704 40 L HN 1.789 nan 8.230 nan 0.000 0.384 41 S N -1.149 114.624 115.700 0.121 0.000 2.627 41 S HA 0.563 5.033 4.470 0.000 0.000 0.268 41 S C -1.458 173.182 174.600 0.066 0.000 1.130 41 S CA -1.177 57.090 58.200 0.112 0.000 0.819 41 S CB 1.934 65.183 63.200 0.082 0.000 1.100 41 S HN 0.704 nan 8.310 nan 0.000 0.465 42 R N 1.040 121.571 120.500 0.052 0.000 3.674 42 R HA -0.103 4.237 4.340 0.000 0.000 0.132 42 R C 0.241 176.556 176.300 0.025 0.000 0.646 42 R CA 1.203 57.322 56.100 0.031 0.000 0.807 42 R CB -1.370 28.945 30.300 0.025 0.000 1.108 42 R HN 1.065 nan 8.270 nan 0.000 0.268 43 T N 0.218 114.783 114.554 0.018 0.000 4.386 43 T HA -0.169 4.182 4.350 0.000 0.000 0.320 43 T C 0.113 174.824 174.700 0.018 0.000 0.916 43 T CA 1.520 63.628 62.100 0.014 0.000 2.028 43 T CB -0.767 68.108 68.868 0.011 0.000 1.935 43 T HN 0.707 nan 8.240 nan 0.000 0.894 44 D N 0.787 121.203 120.400 0.026 0.000 2.561 44 D HA 0.513 5.153 4.640 0.000 0.000 0.232 44 D C 1.288 177.605 176.300 0.028 0.000 1.198 44 D CA 0.888 54.907 54.000 0.031 0.000 0.826 44 D CB -0.098 40.731 40.800 0.047 0.000 0.992 44 D HN 0.852 nan 8.370 nan 0.000 0.490 45 A N -0.931 121.899 122.820 0.017 0.000 5.818 45 A HA -0.278 4.043 4.320 0.000 0.000 0.265 45 A C 0.927 178.516 177.584 0.009 0.000 2.155 45 A CA 0.948 52.992 52.037 0.011 0.000 0.711 45 A CB -0.963 18.045 19.000 0.014 0.000 1.085 45 A HN 0.276 nan 8.150 nan 0.000 0.357 46 V N -1.426 118.492 119.914 0.007 0.000 3.041 46 V HA 0.141 4.261 4.120 0.000 0.000 0.243 46 V C 1.043 177.143 176.094 0.010 0.000 1.684 46 V CA 0.755 63.054 62.300 -0.001 0.000 1.063 46 V CB -0.322 31.491 31.823 -0.017 0.000 0.978 46 V HN 0.841 nan 8.190 nan 0.000 0.413 47 R N 0.125 120.633 120.500 0.013 0.000 2.861 47 R HA 0.185 4.525 4.340 0.000 0.000 0.268 47 R C 0.188 176.509 176.300 0.035 0.000 1.027 47 R CA 0.510 56.622 56.100 0.020 0.000 1.163 47 R CB 0.385 30.691 30.300 0.011 0.000 1.060 47 R HN 0.502 nan 8.270 nan 0.000 0.483 48 C N 1.154 120.480 119.300 0.044 0.000 2.443 48 C HA 0.179 4.639 4.460 0.000 0.000 0.369 48 C C 0.356 175.370 174.990 0.041 0.000 1.241 48 C CA -0.785 58.264 59.018 0.051 0.000 2.413 48 C CB 0.253 28.029 27.740 0.060 0.000 2.451 48 C HN 0.579 nan 8.230 nan 0.000 0.595 49 K N 3.570 123.994 120.400 0.039 0.000 2.686 49 K HA 0.188 4.508 4.320 0.000 0.000 0.244 49 K C -0.080 176.537 176.600 0.028 0.000 1.262 49 K CA 0.834 57.139 56.287 0.030 0.000 1.199 49 K CB -0.488 32.028 32.500 0.027 0.000 1.428 49 K HN 0.893 nan 8.250 nan 0.000 0.247 50 D N -1.684 118.734 120.400 0.030 0.000 4.336 50 D HA -0.144 4.496 4.640 0.000 0.000 0.134 50 D C -0.949 175.374 176.300 0.040 0.000 1.760 50 D CA -0.228 53.790 54.000 0.031 0.000 0.530 50 D CB -0.425 40.395 40.800 0.033 0.000 3.240 50 D HN 0.242 nan 8.370 nan 0.000 0.232 51 C N 2.660 121.997 119.300 0.062 0.000 2.409 51 C HA 0.487 4.947 4.460 0.000 0.000 0.399 51 C C 2.237 177.270 174.990 0.071 0.000 1.505 51 C CA 0.761 59.840 59.018 0.102 0.000 1.435 51 C CB -0.597 27.240 27.740 0.162 0.000 2.462 51 C HN 0.531 nan 8.230 nan 0.000 0.619 52 G N 2.745 111.548 108.800 0.004 0.000 2.485 52 G HA2 -0.165 3.795 3.960 0.000 0.000 0.221 52 G HA3 -0.165 3.795 3.960 0.000 0.000 0.221 52 G C 0.749 175.628 174.900 -0.035 0.000 1.115 52 G CA 0.198 45.273 45.100 -0.041 0.000 0.751 52 G HN 0.914 nan 8.290 nan 0.000 0.567 53 H N 1.216 120.288 119.070 0.003 0.000 3.260 53 H HA -0.039 4.518 4.556 0.000 0.000 0.221 53 H C 0.812 176.140 175.328 0.000 0.000 0.786 53 H CA 0.558 56.607 56.048 0.001 0.000 1.373 53 H CB 0.061 29.824 29.762 0.003 0.000 1.505 53 H HN 0.421 nan 8.280 nan 0.000 0.494 54 R N 4.081 124.622 120.500 0.069 0.000 3.385 54 R HA 0.028 4.368 4.340 0.000 0.000 0.236 54 R C 1.599 177.920 176.300 0.034 0.000 1.663 54 R CA -0.062 56.060 56.100 0.037 0.000 1.444 54 R CB -0.195 30.109 30.300 0.006 0.000 1.218 54 R HN 0.430 nan 8.270 nan 0.000 0.575 55 I N -1.216 119.387 120.570 0.055 0.000 4.732 55 I HA 0.174 4.344 4.170 0.000 0.000 0.183 55 I C 0.558 176.675 176.117 0.000 0.000 0.976 55 I CA -0.143 61.173 61.300 0.026 0.000 1.451 55 I CB -0.715 37.302 38.000 0.029 0.000 1.312 55 I HN 0.163 nan 8.210 nan 0.000 0.434 56 L N 0.465 121.692 121.223 0.007 0.000 1.461 56 L HA -0.054 4.286 4.340 0.000 0.000 0.556 56 L C -0.707 176.158 176.870 -0.008 0.000 0.999 56 L CA -0.136 54.706 54.840 0.005 0.000 1.191 56 L CB -0.874 41.165 42.059 -0.033 0.000 2.044 56 L HN 0.438 nan 8.230 nan 0.000 1.087 57 L N 2.636 123.882 121.223 0.038 0.000 2.440 57 L HA 0.464 4.804 4.340 0.000 0.000 0.262 57 L C 1.144 178.092 176.870 0.130 0.000 1.072 57 L CA -0.478 54.391 54.840 0.049 0.000 0.798 57 L CB 1.365 43.451 42.059 0.045 0.000 1.307 57 L HN 0.646 nan 8.230 nan 0.000 0.475 58 K N 0.392 120.875 120.400 0.138 0.000 2.373 58 K HA 0.284 4.604 4.320 0.000 0.000 0.200 58 K C 0.067 176.753 176.600 0.143 0.000 1.054 58 K CA 0.408 56.840 56.287 0.243 0.000 1.065 58 K CB 0.628 33.260 32.500 0.221 0.000 0.886 58 K HN 0.710 nan 8.250 nan 0.000 0.546 59 A N 1.939 124.813 122.820 0.090 0.000 2.431 59 A HA -0.244 4.076 4.320 0.000 0.000 0.683 59 A C -0.067 177.544 177.584 0.045 0.000 0.207 59 A CA 0.703 52.773 52.037 0.055 0.000 0.202 59 A CB -0.813 18.212 19.000 0.041 0.000 3.949 59 A HN 0.665 nan 8.150 nan 0.000 0.546 60 R N 0.684 121.207 120.500 0.038 0.000 2.629 60 R HA 0.083 4.423 4.340 0.000 0.000 0.277 60 R C 0.407 176.722 176.300 0.026 0.000 0.977 60 R CA 1.570 57.691 56.100 0.035 0.000 1.093 60 R CB 0.027 30.348 30.300 0.035 0.000 0.925 60 R HN 0.875 nan 8.270 nan 0.000 0.434 61 T N 2.564 117.133 114.554 0.024 0.000 2.922 61 T HA 0.117 4.467 4.350 0.000 0.000 0.285 61 T C 0.917 175.622 174.700 0.009 0.000 1.005 61 T CA -0.726 61.382 62.100 0.013 0.000 1.061 61 T CB 1.530 70.404 68.868 0.011 0.000 1.007 61 T HN 0.454 nan 8.240 nan 0.000 0.502 62 K N 1.147 121.548 120.400 0.001 0.000 2.152 62 K HA -0.001 4.319 4.320 0.000 0.000 0.206 62 K C 0.773 177.373 176.600 0.000 0.000 1.048 62 K CA 1.067 57.353 56.287 -0.001 0.000 0.933 62 K CB -0.047 32.450 32.500 -0.006 0.000 0.721 62 K HN 0.391 nan 8.250 nan 0.000 0.447 63 R N 0.785 121.284 120.500 -0.002 0.000 2.537 63 R HA -0.029 4.311 4.340 0.000 0.000 0.281 63 R C -0.253 176.043 176.300 -0.006 0.000 0.988 63 R CA -0.004 56.092 56.100 -0.007 0.000 1.077 63 R CB 0.060 30.354 30.300 -0.011 0.000 0.932 63 R HN 0.104 nan 8.270 nan 0.000 0.409 64 L N 3.987 125.202 121.223 -0.012 0.000 2.349 64 L HA 0.157 4.497 4.340 0.000 0.000 0.275 64 L C 0.379 177.226 176.870 -0.039 0.000 1.115 64 L CA -0.469 54.365 54.840 -0.010 0.000 0.820 64 L CB 1.232 43.287 42.059 -0.008 0.000 1.135 64 L HN 0.417 nan 8.230 nan 0.000 0.445 65 V N 1.505 121.397 119.914 -0.036 0.000 3.513 65 V HA 0.587 4.708 4.120 0.000 0.000 0.297 65 V C -0.401 175.567 176.094 -0.211 0.000 1.058 65 V CA -0.678 61.536 62.300 -0.142 0.000 1.003 65 V CB 1.360 33.140 31.823 -0.072 0.000 1.236 65 V HN 0.895 nan 8.190 nan 0.000 0.436 66 Q N -0.487 118.971 119.800 -0.570 0.000 2.574 66 Q HA 0.550 4.890 4.340 0.000 0.000 0.265 66 Q C -2.527 173.009 176.000 -0.773 0.000 0.975 66 Q CA -0.475 55.080 55.803 -0.414 0.000 0.923 66 Q CB 2.049 30.664 28.738 -0.206 0.000 1.518 66 Q HN 0.675 nan 8.270 nan 0.000 0.401 67 F N 0.449 120.399 119.950 0.001 0.000 2.626 67 F HA 0.462 4.989 4.527 0.000 0.000 0.311 67 F C -0.430 175.370 175.800 0.001 0.000 1.088 67 F CA -0.971 57.030 58.000 0.001 0.000 0.949 67 F CB 1.475 40.476 39.000 0.001 0.000 1.322 67 F HN 0.443 nan 8.300 nan 0.000 0.461 68 E N 0.134 120.451 120.200 0.195 0.000 2.373 68 E HA 0.521 4.871 4.350 0.000 0.000 0.263 68 E C -0.103 176.558 176.600 0.102 0.000 1.073 68 E CA -0.426 56.038 56.400 0.107 0.000 0.894 68 E CB 0.796 30.541 29.700 0.074 0.000 1.008 68 E HN 0.650 nan 8.360 nan 0.000 0.420 69 A N 2.390 125.248 122.820 0.064 0.000 2.503 69 A HA 0.190 4.510 4.320 0.000 0.000 0.263 69 A C -0.119 177.482 177.584 0.028 0.000 1.360 69 A CA -0.081 51.981 52.037 0.043 0.000 0.969 69 A CB -0.432 18.587 19.000 0.033 0.000 1.000 69 A HN 0.364 nan 8.150 nan 0.000 0.530 70 R N 0.000 120.520 120.500 0.033 0.000 0.000 70 R HA 0.000 4.340 4.340 0.000 0.000 0.000 70 R CA 0.000 56.113 56.100 0.021 0.000 0.000 70 R CB 0.000 30.314 30.300 0.023 0.000 0.000 70 R HN 0.000 nan 8.270 nan 0.000 0.000