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 1ocz_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.290 174.600 -0.517 0.000 1.055 1 S CA 0.000 57.896 58.200 -0.506 0.000 1.107 1 S CB 0.000 63.046 63.200 -0.257 0.000 0.593 2 H N 1.822 120.637 119.070 -0.425 0.000 2.842 2 H HA 0.162 4.718 4.556 0.000 0.000 0.312 2 H C -0.776 174.396 175.328 -0.260 0.000 1.137 2 H CA 0.162 56.037 56.048 -0.288 0.000 1.176 2 H CB -0.557 29.076 29.762 -0.216 0.000 1.361 2 H HN 0.441 nan 8.280 nan 0.000 0.557 3 Y N 1.533 121.862 120.300 0.047 0.000 2.383 3 Y HA 0.119 4.669 4.550 0.000 0.000 0.344 3 Y C 1.135 177.042 175.900 0.011 0.000 0.986 3 Y CA -1.005 57.108 58.100 0.021 0.000 1.175 3 Y CB 0.500 38.958 38.460 -0.004 0.000 1.152 3 Y HN 0.093 nan 8.280 nan 0.000 0.511 4 E N 2.830 123.135 120.200 0.175 0.000 2.425 4 E HA 0.090 4.440 4.350 0.000 0.000 0.258 4 E C -0.432 176.204 176.600 0.061 0.000 1.151 4 E CA 0.131 56.581 56.400 0.083 0.000 0.958 4 E CB 0.766 30.494 29.700 0.048 0.000 0.968 4 E HN 0.689 nan 8.360 nan 0.000 0.451 5 E N -1.122 119.095 120.200 0.028 0.000 2.446 5 E HA 0.603 4.953 4.350 0.000 0.000 0.276 5 E C -0.385 176.210 176.600 -0.008 0.000 0.969 5 E CA -0.680 55.726 56.400 0.010 0.000 0.800 5 E CB 2.106 31.817 29.700 0.018 0.000 1.341 5 E HN 0.610 nan 8.360 nan 0.000 0.460 6 G N 0.958 109.748 108.800 -0.017 0.000 2.661 6 G HA2 -0.135 3.825 3.960 0.000 0.000 0.685 6 G HA3 -0.135 3.825 3.960 0.000 0.000 0.685 6 G C -2.809 172.069 174.900 -0.037 0.000 1.298 6 G CA -1.299 43.787 45.100 -0.022 0.000 0.855 6 G HN 0.360 nan 8.290 nan 0.000 0.560 7 P HA 0.316 nan 4.420 nan 0.000 0.259 7 P C 1.118 178.381 177.300 -0.063 0.000 1.163 7 P CA 2.485 65.558 63.100 -0.044 0.000 0.760 7 P CB 0.370 32.051 31.700 -0.031 0.000 0.762 8 G N 2.930 111.675 108.800 -0.093 0.000 2.155 8 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 8 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 8 G C 0.708 175.516 174.900 -0.152 0.000 0.983 8 G CA 0.411 45.429 45.100 -0.136 0.000 0.676 8 G HN 0.583 nan 8.290 nan 0.000 0.528 9 K N -0.246 120.080 120.400 -0.123 0.000 2.438 9 K HA 0.112 4.432 4.320 0.000 0.000 0.206 9 K C 1.213 177.746 176.600 -0.112 0.000 1.081 9 K CA 0.379 56.604 56.287 -0.103 0.000 1.053 9 K CB 0.293 32.762 32.500 -0.052 0.000 0.908 9 K HN 0.375 nan 8.250 nan 0.000 0.556 10 N N 1.814 120.434 118.700 -0.133 0.000 2.273 10 N HA 0.074 4.814 4.740 0.000 0.000 0.231 10 N C -0.011 175.400 175.510 -0.166 0.000 1.134 10 N CA -0.279 52.696 53.050 -0.125 0.000 0.856 10 N CB -0.154 38.279 38.487 -0.090 0.000 1.068 10 N HN 0.239 nan 8.380 nan 0.000 0.510 11 I N -3.816 116.598 120.570 -0.261 0.000 2.730 11 I HA 0.522 4.692 4.170 0.000 0.000 0.298 11 I C -1.963 173.941 176.117 -0.355 0.000 1.089 11 I CA -2.203 58.877 61.300 -0.368 0.000 1.041 11 I CB 2.375 39.919 38.000 -0.761 0.000 1.235 11 I HN -0.350 nan 8.210 nan 0.000 0.423 12 P HA 0.064 nan 4.420 nan 0.000 0.242 12 P C -0.374 176.938 177.300 0.019 0.000 1.197 12 P CA 0.673 63.744 63.100 -0.049 0.000 0.765 12 P CB -0.327 31.390 31.700 0.028 0.000 0.936 13 F N -1.808 118.088 119.950 -0.089 0.000 2.563 13 F HA 0.677 5.204 4.527 0.000 0.000 0.316 13 F C 0.109 175.872 175.800 -0.061 0.000 1.076 13 F CA -2.055 55.893 58.000 -0.086 0.000 0.921 13 F CB 0.679 39.599 39.000 -0.133 0.000 1.209 13 F HN -0.353 nan 8.300 nan 0.000 0.462 14 S N 1.139 116.877 115.700 0.064 0.000 2.531 14 S HA 0.279 4.749 4.470 0.000 0.000 0.279 14 S C 0.040 174.667 174.600 0.044 0.000 1.305 14 S CA -0.317 57.881 58.200 -0.003 0.000 1.058 14 S CB 0.988 64.205 63.200 0.028 0.000 0.899 14 S HN 0.799 nan 8.310 nan 0.000 0.493 15 V N 5.415 125.303 119.914 -0.042 0.000 3.176 15 V HA 0.251 4.371 4.120 0.000 0.000 0.332 15 V C 1.423 177.510 176.094 -0.012 0.000 1.414 15 V CA -0.102 62.197 62.300 -0.003 0.000 1.133 15 V CB 0.035 31.825 31.823 -0.054 0.000 1.088 15 V HN 0.864 nan 8.190 nan 0.000 0.473 16 E N 1.190 121.386 120.200 -0.006 0.000 2.106 16 E HA -0.047 4.303 4.350 0.000 0.000 0.192 16 E C 0.935 177.539 176.600 0.008 0.000 0.984 16 E CA 0.719 57.118 56.400 -0.002 0.000 0.806 16 E CB 0.034 29.737 29.700 0.005 0.000 0.750 16 E HN 0.575 nan 8.360 nan 0.000 0.458 17 N N 0.611 119.321 118.700 0.017 0.000 2.483 17 N HA 0.009 4.749 4.740 0.000 0.000 0.267 17 N C 0.662 176.148 175.510 -0.040 0.000 0.998 17 N CA -0.113 52.954 53.050 0.029 0.000 0.918 17 N CB 1.297 39.835 38.487 0.084 0.000 1.215 17 N HN -0.088 nan 8.380 nan 0.000 0.500 18 K N 2.572 122.869 120.400 -0.172 0.000 2.218 18 K HA -0.116 4.204 4.320 0.000 0.000 0.205 18 K C 0.577 176.843 176.600 -0.557 0.000 1.046 18 K CA 1.291 57.324 56.287 -0.425 0.000 0.933 18 K CB -0.101 32.015 32.500 -0.641 0.000 0.728 18 K HN 0.517 nan 8.250 nan 0.000 0.454 19 W N 1.036 122.354 121.300 0.031 0.000 2.576 19 W HA 0.209 4.869 4.660 0.000 0.000 0.275 19 W C 2.570 179.108 176.519 0.032 0.000 1.241 19 W CA 0.144 57.506 57.345 0.029 0.000 1.328 19 W CB 0.030 29.503 29.460 0.022 0.000 1.092 19 W HN 0.019 nan 8.180 nan 0.000 0.586 20 R N 0.806 121.415 120.500 0.181 0.000 2.115 20 R HA -0.138 4.202 4.340 0.000 0.000 0.230 20 R C 2.040 178.389 176.300 0.083 0.000 1.111 20 R CA 1.264 57.439 56.100 0.125 0.000 0.976 20 R CB -0.501 29.858 30.300 0.098 0.000 0.870 20 R HN 0.216 nan 8.270 nan 0.000 0.445 21 L N 0.812 122.065 121.223 0.049 0.000 2.027 21 L HA -0.126 4.214 4.340 0.000 0.000 0.206 21 L C 2.107 178.988 176.870 0.017 0.000 1.074 21 L CA 1.498 56.357 54.840 0.031 0.000 0.745 21 L CB -0.466 41.604 42.059 0.018 0.000 0.898 21 L HN 0.260 nan 8.230 nan 0.000 0.433 22 L N -0.703 120.525 121.223 0.008 0.000 2.089 22 L HA -0.283 4.057 4.340 0.000 0.000 0.213 22 L C 2.434 179.357 176.870 0.088 0.000 1.079 22 L CA 1.743 56.610 54.840 0.044 0.000 0.758 22 L CB -0.542 41.571 42.059 0.090 0.000 0.891 22 L HN 0.506 nan 8.230 nan 0.000 0.433 23 A N -0.563 122.316 122.820 0.098 0.000 1.854 23 A HA -0.217 4.103 4.320 0.000 0.000 0.214 23 A C 2.186 179.808 177.584 0.063 0.000 1.192 23 A CA 1.410 53.501 52.037 0.089 0.000 0.611 23 A CB -0.437 18.618 19.000 0.092 0.000 0.832 23 A HN 0.380 nan 8.150 nan 0.000 0.442 24 M N -0.906 118.717 119.600 0.040 0.000 2.082 24 M HA -0.217 4.263 4.480 0.000 0.000 0.258 24 M C 2.461 178.749 176.300 -0.020 0.000 1.069 24 M CA 1.927 57.228 55.300 0.001 0.000 1.102 24 M CB -0.496 32.086 32.600 -0.030 0.000 1.336 24 M HN 0.434 nan 8.290 nan 0.000 0.404 25 M N -1.253 118.333 119.600 -0.023 0.000 2.117 25 M HA -0.189 4.291 4.480 0.000 0.000 0.262 25 M C 2.173 178.594 176.300 0.201 0.000 1.065 25 M CA 1.639 56.962 55.300 0.038 0.000 1.114 25 M CB -0.844 31.824 32.600 0.113 0.000 1.361 25 M HN 0.283 nan 8.290 nan 0.000 0.408 26 T N 1.047 115.694 114.554 0.156 0.000 2.746 26 T HA -0.110 4.240 4.350 0.000 0.000 0.267 26 T C 1.696 176.478 174.700 0.137 0.000 1.039 26 T CA 1.156 63.352 62.100 0.160 0.000 1.142 26 T CB -0.073 68.862 68.868 0.113 0.000 0.866 26 T HN 0.100 nan 8.240 nan 0.000 0.444 27 L N 0.141 121.422 121.223 0.097 0.000 2.056 27 L HA 0.101 4.441 4.340 0.000 0.000 0.207 27 L C 1.879 178.781 176.870 0.053 0.000 1.078 27 L CA 1.422 56.303 54.840 0.068 0.000 0.749 27 L CB -0.918 41.173 42.059 0.052 0.000 0.901 27 L HN 0.263 nan 8.230 nan 0.000 0.433 28 F N -0.243 119.627 119.950 -0.133 0.000 2.014 28 F HA -0.284 4.243 4.527 0.000 0.000 0.295 28 F C 2.250 177.916 175.800 -0.224 0.000 1.145 28 F CA 1.748 59.583 58.000 -0.276 0.000 1.178 28 F CB -0.550 38.126 39.000 -0.541 0.000 0.972 28 F HN 0.010 nan 8.300 nan 0.000 0.476 29 F N 0.673 120.653 119.950 0.051 0.000 2.293 29 F HA 0.058 4.585 4.527 0.000 0.000 0.300 29 F C 2.584 178.385 175.800 0.001 0.000 1.086 29 F CA 0.959 58.939 58.000 -0.033 0.000 1.375 29 F CB -1.533 37.509 39.000 0.070 0.000 1.045 29 F HN 0.107 nan 8.300 nan 0.000 0.516 30 G N 0.109 109.025 108.800 0.194 0.000 2.433 30 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 30 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 30 G C 1.841 176.836 174.900 0.158 0.000 1.186 30 G CA 1.292 46.493 45.100 0.169 0.000 0.779 30 G HN 0.433 nan 8.290 nan 0.000 0.543 31 S N 0.848 116.579 115.700 0.051 0.000 2.400 31 S HA 0.012 4.482 4.470 0.000 0.000 0.232 31 S C 2.440 177.052 174.600 0.020 0.000 1.025 31 S CA 1.591 59.799 58.200 0.014 0.000 0.993 31 S CB -0.896 62.266 63.200 -0.064 0.000 0.808 31 S HN 0.511 nan 8.310 nan 0.000 0.478 32 G N 0.983 109.765 108.800 -0.029 0.000 2.480 32 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 32 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 32 G C 1.193 176.169 174.900 0.128 0.000 1.200 32 G CA 0.863 45.953 45.100 -0.016 0.000 0.782 32 G HN 0.514 nan 8.290 nan 0.000 0.554 33 F N 2.340 122.339 119.950 0.082 0.000 2.171 33 F HA 0.091 4.618 4.527 0.000 0.000 0.300 33 F C 2.757 178.732 175.800 0.292 0.000 1.090 33 F CA 1.286 59.384 58.000 0.163 0.000 1.293 33 F CB -0.061 39.045 39.000 0.176 0.000 1.013 33 F HN 0.225 nan 8.300 nan 0.000 0.486 34 A N 0.054 123.100 122.820 0.375 0.000 1.930 34 A HA 0.079 4.399 4.320 0.000 0.000 0.215 34 A C 2.415 180.254 177.584 0.425 0.000 1.176 34 A CA 1.190 53.502 52.037 0.458 0.000 0.632 34 A CB -1.441 17.821 19.000 0.436 0.000 0.819 34 A HN 0.440 nan 8.150 nan 0.000 0.445 35 A N 0.827 123.778 122.820 0.218 0.000 1.896 35 A HA -0.183 4.137 4.320 0.000 0.000 0.220 35 A C 0.288 177.925 177.584 0.087 0.000 1.206 35 A CA 2.323 54.444 52.037 0.141 0.000 0.647 35 A CB -1.948 17.070 19.000 0.030 0.000 0.828 35 A HN 0.445 nan 8.150 nan 0.000 0.455 36 P HA -0.145 nan 4.420 nan 0.000 0.216 36 P C 1.060 178.209 177.300 -0.251 0.000 1.153 36 P CA 1.232 64.194 63.100 -0.229 0.000 0.858 36 P CB -0.194 31.240 31.700 -0.443 0.000 0.789 37 F N -1.976 117.903 119.950 -0.119 0.000 2.095 37 F HA -0.138 4.389 4.527 0.000 0.000 0.298 37 F C 2.082 177.742 175.800 -0.233 0.000 1.104 37 F CA 1.420 59.294 58.000 -0.211 0.000 1.232 37 F CB -1.511 37.307 39.000 -0.304 0.000 0.987 37 F HN -0.154 nan 8.300 nan 0.000 0.475 38 F N -0.233 119.807 119.950 0.151 0.000 2.365 38 F HA -0.120 4.407 4.527 0.000 0.000 0.300 38 F C 2.256 178.098 175.800 0.070 0.000 1.090 38 F CA 0.817 58.873 58.000 0.094 0.000 1.408 38 F CB -0.767 38.273 39.000 0.066 0.000 1.060 38 F HN -0.055 nan 8.300 nan 0.000 0.534 39 I N -1.025 119.640 120.570 0.160 0.000 2.233 39 I HA -0.233 3.937 4.170 0.000 0.000 0.243 39 I C 2.234 178.419 176.117 0.114 0.000 1.093 39 I CA 0.803 62.169 61.300 0.110 0.000 1.380 39 I CB -0.501 37.517 38.000 0.030 0.000 1.067 39 I HN -0.112 nan 8.210 nan 0.000 0.413 40 V N 0.835 120.765 119.914 0.027 0.000 2.407 40 V HA -0.285 3.835 4.120 0.000 0.000 0.248 40 V C 2.611 178.716 176.094 0.018 0.000 1.055 40 V CA 1.826 64.125 62.300 -0.002 0.000 1.049 40 V CB -0.800 30.989 31.823 -0.056 0.000 0.662 40 V HN 0.399 nan 8.190 nan 0.000 0.455 41 R N -0.492 120.023 120.500 0.025 0.000 2.073 41 R HA -0.248 4.092 4.340 0.000 0.000 0.234 41 R C 2.442 178.787 176.300 0.076 0.000 1.134 41 R CA 2.250 58.364 56.100 0.023 0.000 0.952 41 R CB -0.468 29.828 30.300 -0.007 0.000 0.850 41 R HN 0.718 nan 8.270 nan 0.000 0.433 42 H N 0.372 119.467 119.070 0.042 0.000 2.289 42 H HA -0.154 4.402 4.556 0.000 0.000 0.296 42 H C 2.065 177.405 175.328 0.020 0.000 1.091 42 H CA 2.303 58.377 56.048 0.044 0.000 1.274 42 H CB -0.030 29.764 29.762 0.053 0.000 1.364 42 H HN 0.217 nan 8.280 nan 0.000 0.490 43 Q N -0.321 119.431 119.800 -0.079 0.000 2.050 43 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 43 Q C 2.542 178.467 176.000 -0.125 0.000 0.980 43 Q CA 1.243 56.957 55.803 -0.148 0.000 0.840 43 Q CB -0.433 28.286 28.738 -0.031 0.000 0.898 43 Q HN 0.408 nan 8.270 nan 0.000 0.424 44 L N 0.349 121.533 121.223 -0.064 0.000 2.127 44 L HA -0.148 4.192 4.340 0.000 0.000 0.211 44 L C 1.614 178.449 176.870 -0.058 0.000 1.089 44 L CA 1.281 56.091 54.840 -0.050 0.000 0.757 44 L CB -0.464 41.578 42.059 -0.029 0.000 0.899 44 L HN 0.141 nan 8.230 nan 0.000 0.434 45 L N 0.073 121.254 121.223 -0.070 0.000 2.934 45 L HA 0.137 4.477 4.340 0.000 0.000 0.233 45 L C -0.074 176.737 176.870 -0.099 0.000 1.358 45 L CA 0.036 54.841 54.840 -0.059 0.000 1.233 45 L CB -0.567 41.482 42.059 -0.017 0.000 1.594 45 L HN 0.132 nan 8.230 nan 0.000 0.439 46 K N 1.047 121.383 120.400 -0.108 0.000 2.498 46 K HA 0.643 4.963 4.320 0.000 0.000 0.254 46 K C -0.827 175.733 176.600 -0.067 0.000 0.933 46 K CA -0.869 55.352 56.287 -0.109 0.000 0.806 46 K CB 3.201 35.591 32.500 -0.183 0.000 1.301 46 K HN -0.092 nan 8.250 nan 0.000 0.432 47 K N 0.000 120.371 120.400 -0.049 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 47 K CB 0.000 32.484 32.500 -0.026 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000