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 3cs5_1_C DATA FIRST_RESID 12 DATA SEQUENCE VEQQFDLQKY RQQVRDISRE DLEDLFIEVV RQKMAHENIF KGMIRQGS 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.786 176.094 -0.514 0.000 1.182 12 V CA 0.000 61.968 62.300 -0.554 0.000 1.235 12 V CB 0.000 31.551 31.823 -0.453 0.000 1.184 13 E N 0.929 121.024 120.200 -0.175 0.000 2.463 13 E HA 0.048 4.397 4.350 -0.000 0.000 0.191 13 E C 1.478 178.099 176.600 0.035 0.000 1.083 13 E CA 0.324 56.749 56.400 0.041 0.000 0.872 13 E CB 0.228 29.973 29.700 0.076 0.000 0.966 13 E HN 0.662 nan 8.360 nan 0.000 0.491 14 Q N -0.726 119.058 119.800 -0.026 0.000 2.499 14 Q HA -0.002 4.337 4.340 -0.000 0.000 0.213 14 Q C 1.749 177.745 176.000 -0.007 0.000 0.929 14 Q CA 0.188 55.987 55.803 -0.006 0.000 0.904 14 Q CB -0.274 28.442 28.738 -0.037 0.000 1.052 14 Q HN 0.161 nan 8.270 nan 0.000 0.589 15 Q N 0.803 120.556 119.800 -0.079 0.000 2.197 15 Q HA -0.061 4.278 4.340 -0.000 0.000 0.207 15 Q C 1.731 177.768 176.000 0.062 0.000 0.984 15 Q CA 1.417 57.181 55.803 -0.065 0.000 0.869 15 Q CB -0.253 28.398 28.738 -0.145 0.000 0.906 15 Q HN 0.313 nan 8.270 nan 0.000 0.426 16 F N 0.060 120.024 119.950 0.023 0.000 2.365 16 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 16 F C 1.601 177.443 175.800 0.070 0.000 1.090 16 F CA 0.017 58.040 58.000 0.039 0.000 1.408 16 F CB 0.226 39.247 39.000 0.035 0.000 1.060 16 F HN 0.125 nan 8.300 nan 0.000 0.534 17 D N 0.262 120.814 120.400 0.253 0.000 2.149 17 D HA -0.067 4.572 4.640 -0.000 0.000 0.206 17 D C 2.459 178.888 176.300 0.215 0.000 0.967 17 D CA 0.608 54.770 54.000 0.270 0.000 0.848 17 D CB -0.359 40.588 40.800 0.244 0.000 0.998 17 D HN 0.181 nan 8.370 nan 0.000 0.474 18 L N 0.840 122.075 121.223 0.019 0.000 1.971 18 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 18 L C 2.537 179.440 176.870 0.055 0.000 1.072 18 L CA 1.548 56.329 54.840 -0.098 0.000 0.758 18 L CB -0.434 41.574 42.059 -0.085 0.000 0.889 18 L HN 0.085 nan 8.230 nan 0.000 0.433 19 Q N -0.410 119.451 119.800 0.102 0.000 2.133 19 Q HA -0.282 4.058 4.340 -0.000 0.000 0.208 19 Q C 2.144 178.237 176.000 0.155 0.000 0.991 19 Q CA 1.765 57.639 55.803 0.117 0.000 0.867 19 Q CB -0.141 28.674 28.738 0.128 0.000 0.911 19 Q HN 0.439 nan 8.270 nan 0.000 0.417 20 K N 0.032 120.560 120.400 0.214 0.000 1.988 20 K HA -0.224 4.096 4.320 -0.000 0.000 0.221 20 K C 2.039 178.781 176.600 0.237 0.000 1.053 20 K CA 2.044 58.460 56.287 0.215 0.000 0.959 20 K CB -0.437 32.217 32.500 0.256 0.000 0.728 20 K HN 0.243 nan 8.250 nan 0.000 0.447 21 Y N 0.876 121.203 120.300 0.044 0.000 2.256 21 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 21 Y C 2.118 178.043 175.900 0.043 0.000 1.155 21 Y CA 1.051 59.178 58.100 0.044 0.000 1.203 21 Y CB -0.689 37.803 38.460 0.053 0.000 0.980 21 Y HN 0.092 nan 8.280 nan 0.000 0.530 22 R N 0.394 121.025 120.500 0.217 0.000 2.328 22 R HA -0.104 4.236 4.340 -0.000 0.000 0.207 22 R C 1.830 178.187 176.300 0.095 0.000 1.056 22 R CA 0.755 56.931 56.100 0.127 0.000 1.016 22 R CB -0.333 30.020 30.300 0.088 0.000 0.872 22 R HN 0.548 nan 8.270 nan 0.000 0.471 23 Q N 0.774 120.629 119.800 0.093 0.000 2.020 23 Q HA -0.135 4.204 4.340 -0.000 0.000 0.198 23 Q C 1.995 178.027 176.000 0.053 0.000 0.974 23 Q CA 1.126 56.965 55.803 0.060 0.000 0.829 23 Q CB -0.031 28.735 28.738 0.048 0.000 0.894 23 Q HN 0.442 nan 8.270 nan 0.000 0.433 24 Q N 0.594 120.431 119.800 0.061 0.000 1.927 24 Q HA -0.189 4.151 4.340 -0.000 0.000 0.210 24 Q C 2.403 178.431 176.000 0.047 0.000 1.001 24 Q CA 2.228 58.056 55.803 0.042 0.000 0.862 24 Q CB -0.805 27.953 28.738 0.035 0.000 0.934 24 Q HN 0.276 nan 8.270 nan 0.000 0.420 25 V N 0.616 120.578 119.914 0.080 0.000 2.233 25 V HA -0.349 3.771 4.120 -0.000 0.000 0.252 25 V C 2.329 178.449 176.094 0.043 0.000 1.063 25 V CA 2.450 64.791 62.300 0.069 0.000 1.032 25 V CB -1.007 30.884 31.823 0.114 0.000 0.645 25 V HN 0.304 nan 8.190 nan 0.000 0.446 26 R N -0.007 120.525 120.500 0.052 0.000 2.174 26 R HA -0.218 4.122 4.340 -0.000 0.000 0.253 26 R C 1.924 178.237 176.300 0.023 0.000 1.165 26 R CA 2.146 58.269 56.100 0.038 0.000 0.984 26 R CB -0.298 30.027 30.300 0.041 0.000 0.873 26 R HN 0.677 nan 8.270 nan 0.000 0.456 27 D N -0.728 119.684 120.400 0.019 0.000 2.392 27 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 27 D C 0.735 177.035 176.300 -0.000 0.000 1.046 27 D CA -0.037 53.968 54.000 0.009 0.000 0.865 27 D CB 0.319 41.124 40.800 0.008 0.000 0.969 27 D HN 0.220 nan 8.370 nan 0.000 0.509 28 I N 1.009 121.577 120.570 -0.003 0.000 3.138 28 I HA -0.027 4.143 4.170 -0.000 0.000 0.288 28 I C 0.989 177.090 176.117 -0.028 0.000 1.148 28 I CA -0.172 61.117 61.300 -0.018 0.000 1.315 28 I CB 0.922 38.907 38.000 -0.026 0.000 1.426 28 I HN -0.094 nan 8.210 nan 0.000 0.615 29 S N 4.233 119.910 115.700 -0.038 0.000 2.671 29 S HA 0.316 4.785 4.470 -0.000 0.000 0.272 29 S C 1.132 175.701 174.600 -0.052 0.000 1.174 29 S CA -0.396 57.781 58.200 -0.038 0.000 1.004 29 S CB 1.176 64.356 63.200 -0.034 0.000 1.077 29 S HN 0.702 nan 8.310 nan 0.000 0.553 30 R N -0.057 120.418 120.500 -0.041 0.000 2.148 30 R HA 0.058 4.397 4.340 -0.000 0.000 0.223 30 R C 1.770 178.036 176.300 -0.056 0.000 1.088 30 R CA 1.424 57.498 56.100 -0.042 0.000 0.985 30 R CB -0.312 29.973 30.300 -0.026 0.000 0.880 30 R HN 0.764 nan 8.270 nan 0.000 0.451 31 E N -0.626 119.542 120.200 -0.054 0.000 2.290 31 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 31 E C 1.052 177.607 176.600 -0.077 0.000 0.948 31 E CA 0.181 56.547 56.400 -0.056 0.000 0.895 31 E CB 0.378 30.056 29.700 -0.037 0.000 0.865 31 E HN 0.077 nan 8.360 nan 0.000 0.486 32 D N 0.195 120.550 120.400 -0.076 0.000 2.234 32 D HA -0.015 4.624 4.640 -0.000 0.000 0.205 32 D C 1.575 177.802 176.300 -0.121 0.000 0.962 32 D CA 0.562 54.516 54.000 -0.077 0.000 0.855 32 D CB 0.306 41.075 40.800 -0.052 0.000 0.951 32 D HN 0.161 nan 8.370 nan 0.000 0.500 33 L N 0.588 121.708 121.223 -0.172 0.000 2.418 33 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 33 L C 2.093 178.645 176.870 -0.530 0.000 1.125 33 L CA 0.456 55.110 54.840 -0.309 0.000 0.835 33 L CB 0.164 42.045 42.059 -0.297 0.000 0.953 33 L HN -0.040 nan 8.230 nan 0.000 0.454 34 E N 0.131 120.134 120.200 -0.328 0.000 2.028 34 E HA -0.183 4.166 4.350 -0.000 0.000 0.190 34 E C 0.701 177.201 176.600 -0.168 0.000 0.984 34 E CA 1.153 57.391 56.400 -0.269 0.000 0.800 34 E CB -0.005 29.617 29.700 -0.129 0.000 0.758 34 E HN 0.396 nan 8.360 nan 0.000 0.448 35 D N 0.272 120.611 120.400 -0.102 0.000 2.323 35 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 35 D C 1.380 177.668 176.300 -0.020 0.000 1.129 35 D CA 0.209 54.186 54.000 -0.037 0.000 0.865 35 D CB 0.184 40.971 40.800 -0.022 0.000 0.913 35 D HN 0.087 nan 8.370 nan 0.000 0.517 36 L N -0.672 120.511 121.223 -0.065 0.000 2.221 36 L HA 0.012 4.352 4.340 -0.000 0.000 0.202 36 L C 1.628 178.609 176.870 0.185 0.000 1.074 36 L CA 0.353 55.201 54.840 0.013 0.000 0.795 36 L CB -0.122 41.913 42.059 -0.040 0.000 0.960 36 L HN 0.034 nan 8.230 nan 0.000 0.458 37 F N 1.203 121.174 119.950 0.035 0.000 2.095 37 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 37 F C 2.600 178.419 175.800 0.032 0.000 1.104 37 F CA 1.349 59.370 58.000 0.034 0.000 1.232 37 F CB -1.209 37.807 39.000 0.026 0.000 0.987 37 F HN 0.082 nan 8.300 nan 0.000 0.475 38 I N -1.123 119.580 120.570 0.221 0.000 2.300 38 I HA -0.251 3.919 4.170 -0.000 0.000 0.252 38 I C 2.102 178.280 176.117 0.102 0.000 1.119 38 I CA 1.707 63.081 61.300 0.125 0.000 1.384 38 I CB -0.427 37.618 38.000 0.075 0.000 1.062 38 I HN 0.071 nan 8.210 nan 0.000 0.426 39 E N 1.405 121.671 120.200 0.109 0.000 1.997 39 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 39 E C 2.327 178.990 176.600 0.106 0.000 0.990 39 E CA 1.901 58.357 56.400 0.093 0.000 0.845 39 E CB -0.594 29.161 29.700 0.091 0.000 0.795 39 E HN 0.468 nan 8.360 nan 0.000 0.479 40 V N 1.807 121.805 119.914 0.141 0.000 3.026 40 V HA -0.162 3.957 4.120 -0.000 0.000 0.265 40 V C 2.416 178.578 176.094 0.113 0.000 1.121 40 V CA 0.832 63.215 62.300 0.138 0.000 1.142 40 V CB -0.503 31.416 31.823 0.158 0.000 0.730 40 V HN 0.072 nan 8.190 nan 0.000 0.503 41 V N 0.101 120.078 119.914 0.105 0.000 2.427 41 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 41 V C 2.556 178.688 176.094 0.064 0.000 1.051 41 V CA 1.757 64.100 62.300 0.072 0.000 1.048 41 V CB -0.758 31.103 31.823 0.064 0.000 0.666 41 V HN 0.484 nan 8.190 nan 0.000 0.456 42 R N -0.008 120.528 120.500 0.059 0.000 2.159 42 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 42 R C 1.655 177.967 176.300 0.020 0.000 1.131 42 R CA 1.157 57.278 56.100 0.035 0.000 0.982 42 R CB -0.219 30.096 30.300 0.026 0.000 0.868 42 R HN 0.529 nan 8.270 nan 0.000 0.453 43 Q N -0.156 119.678 119.800 0.057 0.000 2.244 43 Q HA 0.064 4.403 4.340 -0.000 0.000 0.239 43 Q C 1.041 177.189 176.000 0.247 0.000 0.890 43 Q CA 0.239 56.082 55.803 0.067 0.000 0.964 43 Q CB 0.741 29.582 28.738 0.172 0.000 1.076 43 Q HN 0.137 nan 8.270 nan 0.000 0.447 44 K N -0.693 119.805 120.400 0.163 0.000 2.380 44 K HA 0.183 4.502 4.320 -0.000 0.000 0.200 44 K C 1.240 177.930 176.600 0.150 0.000 1.201 44 K CA 0.252 56.647 56.287 0.180 0.000 0.916 44 K CB 0.588 33.137 32.500 0.082 0.000 1.187 44 K HN 0.150 nan 8.250 nan 0.000 0.498 45 M N 0.327 119.980 119.600 0.089 0.000 2.465 45 M HA 0.206 4.685 4.480 -0.000 0.000 0.249 45 M C 1.963 178.301 176.300 0.062 0.000 1.130 45 M CA 0.414 55.755 55.300 0.069 0.000 1.067 45 M CB 0.593 33.217 32.600 0.040 0.000 1.394 45 M HN 0.191 nan 8.290 nan 0.000 0.483 46 A N 0.414 123.248 122.820 0.022 0.000 1.858 46 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 46 A C 1.677 179.241 177.584 -0.035 0.000 1.190 46 A CA 1.721 53.726 52.037 -0.052 0.000 0.617 46 A CB -1.159 17.751 19.000 -0.149 0.000 0.827 46 A HN 0.496 nan 8.150 nan 0.000 0.443 47 H N -0.462 118.672 119.070 0.106 0.000 2.457 47 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 47 H C 1.866 177.364 175.328 0.284 0.000 1.092 47 H CA 1.490 57.651 56.048 0.189 0.000 1.309 47 H CB -0.049 29.877 29.762 0.272 0.000 1.382 47 H HN 0.619 nan 8.280 nan 0.000 0.535 48 E N 0.319 120.690 120.200 0.285 0.000 2.401 48 E HA -0.091 4.259 4.350 -0.000 0.000 0.199 48 E C 0.379 177.087 176.600 0.180 0.000 1.023 48 E CA 0.626 57.153 56.400 0.211 0.000 0.859 48 E CB 0.146 29.908 29.700 0.103 0.000 0.780 48 E HN 0.656 nan 8.360 nan 0.000 0.523 49 N N 0.023 118.805 118.700 0.138 0.000 2.328 49 N HA 0.057 4.796 4.740 -0.000 0.000 0.247 49 N C 0.424 175.980 175.510 0.076 0.000 1.165 49 N CA 0.014 53.120 53.050 0.093 0.000 0.873 49 N CB 0.850 39.366 38.487 0.047 0.000 1.125 49 N HN 0.056 nan 8.380 nan 0.000 0.513 50 I N 0.014 120.657 120.570 0.122 0.000 2.947 50 I HA 0.130 4.300 4.170 -0.000 0.000 0.263 50 I C 1.668 177.717 176.117 -0.113 0.000 1.130 50 I CA 0.112 61.395 61.300 -0.028 0.000 1.448 50 I CB -0.704 37.240 38.000 -0.094 0.000 1.222 50 I HN -0.068 nan 8.210 nan 0.000 0.453 51 F N 0.977 120.952 119.950 0.041 0.000 2.128 51 F HA -0.076 4.450 4.527 -0.000 0.000 0.295 51 F C 2.502 178.313 175.800 0.018 0.000 1.100 51 F CA 1.169 59.185 58.000 0.027 0.000 1.260 51 F CB -0.624 38.390 39.000 0.023 0.000 1.009 51 F HN -0.087 nan 8.300 nan 0.000 0.476 52 K N 0.632 121.170 120.400 0.230 0.000 1.971 52 K HA -0.189 4.131 4.320 -0.000 0.000 0.221 52 K C 2.432 179.077 176.600 0.076 0.000 1.050 52 K CA 1.756 58.117 56.287 0.124 0.000 0.967 52 K CB -1.102 31.457 32.500 0.099 0.000 0.733 52 K HN 0.347 nan 8.250 nan 0.000 0.445 53 G N 1.129 109.962 108.800 0.056 0.000 2.469 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 53 G C 1.380 176.292 174.900 0.020 0.000 1.136 53 G CA 0.942 46.059 45.100 0.029 0.000 0.759 53 G HN 0.184 nan 8.290 nan 0.000 0.562 54 M N 1.542 121.152 119.600 0.017 0.000 2.180 54 M HA -0.075 4.404 4.480 -0.000 0.000 0.260 54 M C 2.692 179.006 176.300 0.024 0.000 1.071 54 M CA 1.098 56.399 55.300 0.001 0.000 1.096 54 M CB -1.067 31.516 32.600 -0.030 0.000 1.276 54 M HN 0.461 nan 8.290 nan 0.000 0.426 55 I N -1.632 118.969 120.570 0.052 0.000 2.236 55 I HA -0.374 3.796 4.170 -0.000 0.000 0.249 55 I C 2.051 178.187 176.117 0.032 0.000 1.102 55 I CA 1.707 63.036 61.300 0.049 0.000 1.365 55 I CB -1.155 36.884 38.000 0.065 0.000 1.051 55 I HN 0.329 nan 8.210 nan 0.000 0.420 56 R N 1.242 121.761 120.500 0.031 0.000 2.096 56 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 56 R C 2.212 178.520 176.300 0.015 0.000 1.139 56 R CA 2.015 58.128 56.100 0.021 0.000 0.952 56 R CB -0.543 29.769 30.300 0.020 0.000 0.854 56 R HN 0.594 nan 8.270 nan 0.000 0.436 57 Q N -0.432 119.375 119.800 0.012 0.000 2.482 57 Q HA 0.008 4.348 4.340 -0.000 0.000 0.209 57 Q C 1.285 177.289 176.000 0.006 0.000 0.961 57 Q CA 0.624 56.431 55.803 0.006 0.000 0.945 57 Q CB 0.604 29.343 28.738 0.000 0.000 1.012 57 Q HN 0.463 nan 8.270 nan 0.000 0.515 58 G N 0.056 108.863 108.800 0.011 0.000 3.324 58 G HA2 0.079 4.039 3.960 -0.000 0.000 0.251 58 G HA3 0.079 4.039 3.960 -0.000 0.000 0.251 58 G C 0.227 175.134 174.900 0.011 0.000 1.072 58 G CA 0.075 45.181 45.100 0.011 0.000 0.787 58 G HN 0.247 nan 8.290 nan 0.000 0.537 59 S N 0.000 115.707 115.700 0.011 0.000 2.498 59 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 59 S CA 0.000 58.206 58.200 0.010 0.000 1.107 59 S CB 0.000 63.207 63.200 0.012 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517