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 3i90_1_A DATA FIRST_RESID 9 DATA SEQUENCE RVFAAESIIK RRIRKGRIEY LVKWKGWAIK YSTWEPEENI LDSRLIAAFE 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.080 176.300 -0.366 0.000 0.893 9 R CA 0.000 55.976 56.100 -0.207 0.000 0.921 9 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 10 V N 1.138 120.668 119.914 -0.639 0.000 2.483 10 V HA 0.954 5.073 4.120 -0.002 0.000 0.295 10 V C -0.593 175.022 176.094 -0.799 0.000 1.035 10 V CA -0.944 61.083 62.300 -0.456 0.000 0.896 10 V CB 1.309 33.008 31.823 -0.208 0.000 0.986 10 V HN 0.429 nan 8.190 nan 0.000 0.447 11 F N 1.087 121.056 119.950 0.032 0.000 2.643 11 F HA 0.746 5.273 4.527 0.001 0.000 0.314 11 F C 0.335 176.307 175.800 0.288 0.000 1.096 11 F CA -0.965 57.081 58.000 0.078 0.000 0.953 11 F CB 1.655 40.545 39.000 -0.183 0.000 1.345 11 F HN 0.534 nan 8.300 nan 0.000 0.468 12 A N 1.219 124.319 122.820 0.467 0.000 2.454 12 A HA 0.680 4.999 4.320 -0.002 0.000 0.260 12 A C -0.350 177.492 177.584 0.431 0.000 1.106 12 A CA 0.023 52.270 52.037 0.349 0.000 0.780 12 A CB -0.372 18.784 19.000 0.259 0.000 1.044 12 A HN 0.950 nan 8.150 nan 0.000 0.498 13 A N 2.455 125.412 122.820 0.228 0.000 2.304 13 A HA 0.560 4.878 4.320 -0.002 0.000 0.323 13 A C 0.615 178.178 177.584 -0.035 0.000 1.195 13 A CA -0.476 51.551 52.037 -0.017 0.000 0.826 13 A CB 0.498 19.293 19.000 -0.342 0.000 1.184 13 A HN 0.919 nan 8.150 nan 0.000 0.496 14 E N 0.865 121.038 120.200 -0.045 0.000 2.046 14 E HA -0.008 4.341 4.350 -0.002 0.000 0.190 14 E C 0.595 177.148 176.600 -0.078 0.000 0.982 14 E CA 1.446 57.828 56.400 -0.030 0.000 0.800 14 E CB 0.091 29.788 29.700 -0.004 0.000 0.756 14 E HN 0.834 nan 8.360 nan 0.000 0.449 15 S N -1.061 114.551 115.700 -0.147 0.000 2.595 15 S HA 0.360 4.829 4.470 -0.002 0.000 0.270 15 S C -1.011 173.453 174.600 -0.227 0.000 1.145 15 S CA -0.978 57.139 58.200 -0.139 0.000 0.825 15 S CB 0.660 63.818 63.200 -0.069 0.000 1.107 15 S HN 0.059 nan 8.310 nan 0.000 0.461 16 I N 2.113 122.560 120.570 -0.206 0.000 2.342 16 I HA 0.334 4.503 4.170 -0.002 0.000 0.291 16 I C 0.768 176.795 176.117 -0.150 0.000 1.010 16 I CA -0.662 60.452 61.300 -0.311 0.000 1.308 16 I CB 0.903 38.575 38.000 -0.546 0.000 1.400 16 I HN 0.674 nan 8.210 nan 0.000 0.488 17 I N 4.540 124.985 120.570 -0.209 0.000 2.628 17 I HA 0.089 4.258 4.170 -0.002 0.000 0.255 17 I C 0.589 176.759 176.117 0.089 0.000 1.119 17 I CA 0.771 62.037 61.300 -0.057 0.000 1.448 17 I CB -0.145 37.762 38.000 -0.155 0.000 1.133 17 I HN 0.464 nan 8.210 nan 0.000 0.438 18 K N 0.807 121.144 120.400 -0.104 0.000 2.533 18 K HA 0.516 4.835 4.320 -0.002 0.000 0.272 18 K C -1.139 175.456 176.600 -0.009 0.000 0.985 18 K CA -0.651 55.691 56.287 0.091 0.000 0.876 18 K CB 2.915 35.515 32.500 0.166 0.000 1.452 18 K HN -0.096 nan 8.250 nan 0.000 0.439 19 R N 1.190 121.826 120.500 0.226 0.000 2.778 19 R HA 0.520 4.859 4.340 -0.002 0.000 0.277 19 R C -0.620 175.803 176.300 0.205 0.000 0.977 19 R CA -0.585 55.605 56.100 0.149 0.000 0.950 19 R CB 1.697 32.074 30.300 0.127 0.000 1.165 19 R HN 0.801 nan 8.270 nan 0.000 0.474 20 R N 2.778 123.282 120.500 0.006 0.000 2.855 20 R HA 0.534 4.873 4.340 -0.002 0.000 0.266 20 R C -1.150 175.028 176.300 -0.203 0.000 1.034 20 R CA -0.892 55.106 56.100 -0.171 0.000 0.944 20 R CB 1.242 31.254 30.300 -0.479 0.000 1.219 20 R HN 0.409 nan 8.270 nan 0.000 0.474 21 I N 0.622 121.088 120.570 -0.173 0.000 2.410 21 I HA 0.531 4.700 4.170 -0.002 0.000 0.286 21 I C -0.391 175.636 176.117 -0.149 0.000 1.009 21 I CA -0.577 60.636 61.300 -0.146 0.000 1.111 21 I CB 1.812 39.756 38.000 -0.092 0.000 1.262 21 I HN 0.918 nan 8.210 nan 0.000 0.443 22 R N 4.819 125.229 120.500 -0.150 0.000 2.514 22 R HA 0.772 5.111 4.340 -0.002 0.000 0.296 22 R C -0.030 176.210 176.300 -0.100 0.000 1.012 22 R CA -0.722 55.293 56.100 -0.141 0.000 0.897 22 R CB 1.437 31.622 30.300 -0.192 0.000 1.184 22 R HN 0.718 nan 8.270 nan 0.000 0.440 23 K N 0.178 120.530 120.400 -0.079 0.000 3.126 23 K HA -0.170 4.148 4.320 -0.002 0.000 0.255 23 K C 1.230 177.798 176.600 -0.053 0.000 1.579 23 K CA 2.157 58.410 56.287 -0.057 0.000 0.540 23 K CB -1.324 31.147 32.500 -0.049 0.000 0.812 23 K HN 1.094 nan 8.250 nan 0.000 0.690 24 G N 0.900 109.674 108.800 -0.043 0.000 3.523 24 G HA2 0.213 4.171 3.960 -0.002 0.000 0.270 24 G HA3 0.213 4.171 3.960 -0.002 0.000 0.270 24 G C -0.662 174.212 174.900 -0.043 0.000 1.134 24 G CA -0.222 44.856 45.100 -0.038 0.000 0.825 24 G HN 0.087 nan 8.290 nan 0.000 0.534 25 R N 0.291 120.756 120.500 -0.059 0.000 2.562 25 R HA 0.445 4.783 4.340 -0.002 0.000 0.298 25 R C -0.730 175.509 176.300 -0.101 0.000 0.961 25 R CA -0.935 55.126 56.100 -0.063 0.000 0.881 25 R CB 1.878 32.147 30.300 -0.053 0.000 1.159 25 R HN 0.049 nan 8.270 nan 0.000 0.450 26 I N 2.396 122.895 120.570 -0.118 0.000 2.416 26 I HA 0.130 4.299 4.170 -0.002 0.000 0.288 26 I C 0.475 176.427 176.117 -0.276 0.000 1.051 26 I CA 0.329 61.494 61.300 -0.225 0.000 1.375 26 I CB 0.692 38.540 38.000 -0.254 0.000 1.407 26 I HN 0.312 nan 8.210 nan 0.000 0.516 27 E N 5.325 125.333 120.200 -0.320 0.000 2.288 27 E HA 0.495 4.844 4.350 -0.002 0.000 0.268 27 E C -1.672 174.821 176.600 -0.178 0.000 0.885 27 E CA -0.807 55.492 56.400 -0.169 0.000 0.767 27 E CB 2.447 32.119 29.700 -0.047 0.000 1.220 27 E HN 0.315 nan 8.360 nan 0.000 0.427 28 Y N 0.777 121.186 120.300 0.181 0.000 2.446 28 Y HA 0.335 4.883 4.550 -0.003 0.000 0.345 28 Y C -0.500 175.328 175.900 -0.121 0.000 0.984 28 Y CA -1.018 57.082 58.100 -0.000 0.000 1.058 28 Y CB 1.320 39.649 38.460 -0.218 0.000 1.220 28 Y HN 0.365 nan 8.280 nan 0.000 0.455 29 L N 4.109 125.096 121.223 -0.394 0.000 2.278 29 L HA 0.560 4.899 4.340 -0.002 0.000 0.287 29 L C -1.084 175.453 176.870 -0.555 0.000 1.072 29 L CA -0.291 54.020 54.840 -0.883 0.000 0.819 29 L CB 0.238 41.395 42.059 -1.504 0.000 1.176 29 L HN 0.419 nan 8.230 nan 0.000 0.435 30 V N 5.071 124.662 119.914 -0.537 0.000 2.370 30 V HA 0.353 4.471 4.120 -0.002 0.000 0.279 30 V C 0.106 175.718 176.094 -0.804 0.000 1.029 30 V CA -0.890 60.985 62.300 -0.708 0.000 0.870 30 V CB 1.186 32.394 31.823 -1.025 0.000 0.984 30 V HN 0.689 nan 8.190 nan 0.000 0.451 31 K N 5.125 125.178 120.400 -0.578 0.000 2.349 31 K HA 0.192 4.511 4.320 -0.002 0.000 0.288 31 K C -1.049 175.293 176.600 -0.430 0.000 1.058 31 K CA -0.049 56.004 56.287 -0.391 0.000 0.953 31 K CB 0.153 32.537 32.500 -0.195 0.000 0.997 31 K HN 0.527 nan 8.250 nan 0.000 0.477 32 W N 4.267 125.555 121.300 -0.019 0.000 2.315 32 W HA 0.305 4.960 4.660 -0.008 0.000 0.316 32 W C 0.341 176.953 176.519 0.155 0.000 1.211 32 W CA -0.785 56.568 57.345 0.014 0.000 1.201 32 W CB 0.753 30.100 29.460 -0.187 0.000 1.184 32 W HN 0.431 nan 8.180 nan 0.000 0.544 33 K N 1.676 122.323 120.400 0.411 0.000 2.368 33 K HA 0.386 4.704 4.320 -0.002 0.000 0.282 33 K C 1.108 177.931 176.600 0.371 0.000 1.035 33 K CA 0.979 57.447 56.287 0.302 0.000 0.973 33 K CB 0.450 33.078 32.500 0.212 0.000 0.957 33 K HN 0.750 nan 8.250 nan 0.000 0.474 34 G N 2.824 111.766 108.800 0.237 0.000 2.184 34 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.264 34 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.264 34 G C -0.800 174.146 174.900 0.077 0.000 0.975 34 G CA 0.352 45.529 45.100 0.128 0.000 0.642 34 G HN 0.567 nan 8.290 nan 0.000 0.536 35 W N 0.469 121.849 121.300 0.133 0.000 2.666 35 W HA 0.789 5.450 4.660 0.001 0.000 0.334 35 W C 0.483 177.106 176.519 0.174 0.000 1.051 35 W CA -0.557 56.897 57.345 0.181 0.000 1.224 35 W CB 1.369 30.961 29.460 0.220 0.000 1.405 35 W HN 0.518 nan 8.180 nan 0.000 0.513 36 A N 3.057 126.114 122.820 0.396 0.000 2.520 36 A HA 0.045 4.364 4.320 -0.002 0.000 0.235 36 A C 1.220 178.834 177.584 0.050 0.000 1.065 36 A CA 0.105 52.220 52.037 0.129 0.000 0.764 36 A CB 0.157 19.138 19.000 -0.033 0.000 1.002 36 A HN 0.863 nan 8.150 nan 0.000 0.502 37 I N 1.085 121.645 120.570 -0.017 0.000 2.181 37 I HA -0.329 3.840 4.170 -0.002 0.000 0.247 37 I C 2.552 178.601 176.117 -0.114 0.000 1.081 37 I CA 2.153 63.425 61.300 -0.047 0.000 1.340 37 I CB -0.135 37.831 38.000 -0.056 0.000 1.036 37 I HN 0.908 nan 8.210 nan 0.000 0.417 38 K N 0.183 120.428 120.400 -0.258 0.000 2.173 38 K HA -0.232 4.087 4.320 -0.002 0.000 0.207 38 K C 1.370 177.783 176.600 -0.312 0.000 1.046 38 K CA 1.682 57.746 56.287 -0.372 0.000 0.929 38 K CB -0.111 32.018 32.500 -0.619 0.000 0.720 38 K HN 0.335 nan 8.250 nan 0.000 0.453 39 Y N 0.849 121.218 120.300 0.115 0.000 2.462 39 Y HA 0.166 4.714 4.550 -0.003 0.000 0.293 39 Y C 0.598 176.567 175.900 0.116 0.000 1.195 39 Y CA -0.426 57.737 58.100 0.104 0.000 1.276 39 Y CB -0.269 38.303 38.460 0.187 0.000 1.082 39 Y HN -0.157 nan 8.280 nan 0.000 0.514 40 S N 0.752 116.540 115.700 0.146 0.000 2.568 40 S HA 0.297 4.766 4.470 -0.002 0.000 0.282 40 S C 0.665 175.274 174.600 0.015 0.000 1.338 40 S CA -0.066 58.152 58.200 0.030 0.000 1.045 40 S CB 0.499 63.593 63.200 -0.177 0.000 0.873 40 S HN 0.438 nan 8.310 nan 0.000 0.516 41 T N -0.914 113.658 114.554 0.030 0.000 2.900 41 T HA 0.510 4.859 4.350 -0.002 0.000 0.295 41 T C -1.066 173.601 174.700 -0.054 0.000 1.044 41 T CA -0.891 61.256 62.100 0.079 0.000 0.995 41 T CB 0.571 69.603 68.868 0.273 0.000 1.072 41 T HN 0.609 nan 8.240 nan 0.000 0.473 42 W N 1.789 123.126 121.300 0.063 0.000 2.356 42 W HA 0.453 5.115 4.660 0.003 0.000 0.311 42 W C 0.465 177.016 176.519 0.053 0.000 1.328 42 W CA -0.253 57.108 57.345 0.027 0.000 1.251 42 W CB 0.650 30.114 29.460 0.006 0.000 1.280 42 W HN 0.500 nan 8.180 nan 0.000 0.524 43 E N 5.228 125.609 120.200 0.302 0.000 2.266 43 E HA 0.293 4.642 4.350 -0.002 0.000 0.268 43 E C -2.330 174.381 176.600 0.184 0.000 0.879 43 E CA -2.284 54.252 56.400 0.226 0.000 0.762 43 E CB 1.436 31.265 29.700 0.215 0.000 1.199 43 E HN 0.076 nan 8.360 nan 0.000 0.422 44 P HA -0.091 nan 4.420 nan 0.000 0.265 44 P C 0.628 178.000 177.300 0.119 0.000 1.187 44 P CA 0.388 63.536 63.100 0.080 0.000 0.766 44 P CB 0.767 32.505 31.700 0.063 0.000 0.820 45 E N 2.934 123.191 120.200 0.096 0.000 2.160 45 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 45 E C 1.293 177.986 176.600 0.156 0.000 0.991 45 E CA 1.147 57.672 56.400 0.208 0.000 0.810 45 E CB -0.501 29.310 29.700 0.184 0.000 0.742 45 E HN 0.522 nan 8.360 nan 0.000 0.466 46 E N 1.329 121.589 120.200 0.099 0.000 2.331 46 E HA -0.218 4.131 4.350 -0.002 0.000 0.199 46 E C 0.997 177.646 176.600 0.083 0.000 1.008 46 E CA 1.171 57.618 56.400 0.078 0.000 0.843 46 E CB -0.588 29.145 29.700 0.056 0.000 0.761 46 E HN 0.553 nan 8.360 nan 0.000 0.507 47 N N 0.386 119.150 118.700 0.106 0.000 2.353 47 N HA 0.058 4.797 4.740 -0.002 0.000 0.185 47 N C -0.114 175.464 175.510 0.113 0.000 1.098 47 N CA -0.258 52.862 53.050 0.116 0.000 0.872 47 N CB 0.336 38.913 38.487 0.151 0.000 0.970 47 N HN 0.072 nan 8.380 nan 0.000 0.467 48 I N 2.572 123.197 120.570 0.093 0.000 2.293 48 I HA 0.007 4.175 4.170 -0.002 0.000 0.299 48 I C 1.254 177.386 176.117 0.025 0.000 1.153 48 I CA 0.363 61.681 61.300 0.030 0.000 1.302 48 I CB -0.132 37.841 38.000 -0.044 0.000 1.460 48 I HN 0.155 nan 8.210 nan 0.000 0.552 49 L N 2.862 124.108 121.223 0.039 0.000 2.109 49 L HA -0.001 4.337 4.340 -0.002 0.000 0.207 49 L C 1.110 177.990 176.870 0.017 0.000 1.086 49 L CA 1.025 55.886 54.840 0.035 0.000 0.760 49 L CB -0.151 41.935 42.059 0.045 0.000 0.910 49 L HN 0.500 nan 8.230 nan 0.000 0.437 50 D N -0.005 120.399 120.400 0.007 0.000 2.317 50 D HA 0.059 4.698 4.640 -0.002 0.000 0.234 50 D C 1.108 177.395 176.300 -0.021 0.000 1.112 50 D CA 0.081 54.079 54.000 -0.002 0.000 0.840 50 D CB 1.644 42.445 40.800 0.002 0.000 1.078 50 D HN 0.043 nan 8.370 nan 0.000 0.486 51 S N 4.015 119.707 115.700 -0.013 0.000 2.442 51 S HA -0.178 4.291 4.470 -0.002 0.000 0.236 51 S C 1.628 176.212 174.600 -0.028 0.000 1.007 51 S CA 0.569 58.759 58.200 -0.018 0.000 0.965 51 S CB -0.064 63.135 63.200 -0.002 0.000 0.773 51 S HN 0.522 nan 8.310 nan 0.000 0.504 52 R N 0.805 121.291 120.500 -0.023 0.000 2.193 52 R HA 0.140 4.478 4.340 -0.002 0.000 0.229 52 R C 2.098 178.374 176.300 -0.041 0.000 1.110 52 R CA 1.151 57.238 56.100 -0.023 0.000 0.988 52 R CB -0.644 29.647 30.300 -0.014 0.000 0.871 52 R HN 0.423 nan 8.270 nan 0.000 0.458 53 L N 0.111 121.292 121.223 -0.070 0.000 2.056 53 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 53 L C 2.218 179.005 176.870 -0.139 0.000 1.078 53 L CA 1.341 56.112 54.840 -0.115 0.000 0.749 53 L CB -0.253 41.707 42.059 -0.165 0.000 0.901 53 L HN 0.148 nan 8.230 nan 0.000 0.433 54 I N -0.537 119.935 120.570 -0.163 0.000 2.333 54 I HA -0.189 3.980 4.170 -0.002 0.000 0.246 54 I C 2.751 178.867 176.117 -0.003 0.000 1.106 54 I CA 0.935 62.134 61.300 -0.168 0.000 1.411 54 I CB -0.396 37.498 38.000 -0.176 0.000 1.082 54 I HN 0.145 nan 8.210 nan 0.000 0.420 55 A N 0.791 123.607 122.820 -0.007 0.000 1.940 55 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 55 A C 2.477 180.067 177.584 0.009 0.000 1.176 55 A CA 2.077 54.120 52.037 0.009 0.000 0.631 55 A CB -0.821 18.179 19.000 -0.000 0.000 0.814 55 A HN 0.437 nan 8.150 nan 0.000 0.446 56 A N -1.742 121.083 122.820 0.007 0.000 1.970 56 A HA 0.088 4.406 4.320 -0.002 0.000 0.216 56 A C 1.988 179.588 177.584 0.027 0.000 1.170 56 A CA 1.165 53.205 52.037 0.005 0.000 0.645 56 A CB -0.629 18.370 19.000 -0.002 0.000 0.816 56 A HN 0.649 nan 8.150 nan 0.000 0.447 57 F N -0.409 119.486 119.950 -0.091 0.000 2.126 57 F HA 0.101 4.625 4.527 -0.004 0.000 0.299 57 F C 0.844 176.628 175.800 -0.026 0.000 1.096 57 F CA 1.919 59.875 58.000 -0.073 0.000 1.255 57 F CB 0.266 39.190 39.000 -0.126 0.000 0.997 57 F HN 0.324 nan 8.300 nan 0.000 0.479 58 E N 0.000 120.142 120.200 -0.096 0.000 0.000 58 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 58 E CA 0.000 56.333 56.400 -0.111 0.000 0.000 58 E CB 0.000 29.575 29.700 -0.208 0.000 0.000 58 E HN 0.000 nan 8.360 nan 0.000 0.000