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 3kcr_1_C DATA FIRST_RESID 21 DATA SEQUENCE ETFSKIRVKP EHVIGVTVAF VIIEAILTYG RF 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.468 176.600 -0.220 0.000 1.382 21 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 21 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 22 T N 1.171 115.628 114.554 -0.161 0.000 2.909 22 T HA 0.402 4.752 4.350 0.000 0.000 0.286 22 T C 0.040 174.756 174.700 0.026 0.000 1.002 22 T CA -0.276 61.679 62.100 -0.242 0.000 1.074 22 T CB 0.393 69.183 68.868 -0.130 0.000 0.984 22 T HN 0.209 nan 8.240 nan 0.000 0.495 23 F N 0.411 120.363 119.950 0.003 0.000 2.639 23 F HA 0.193 4.720 4.527 0.000 0.000 0.300 23 F C 1.248 177.050 175.800 0.005 0.000 1.109 23 F CA -0.847 57.155 58.000 0.004 0.000 1.335 23 F CB 0.379 39.381 39.000 0.003 0.000 1.014 23 F HN 0.393 nan 8.300 nan 0.000 0.537 24 S N 1.198 116.990 115.700 0.152 0.000 2.516 24 S HA -0.018 4.452 4.470 0.000 0.000 0.282 24 S C 1.284 175.935 174.600 0.084 0.000 1.286 24 S CA -0.284 57.971 58.200 0.092 0.000 1.066 24 S CB 1.317 64.550 63.200 0.054 0.000 0.884 24 S HN 0.228 nan 8.310 nan 0.000 0.491 25 K N 3.460 123.900 120.400 0.066 0.000 2.062 25 K HA 0.116 4.436 4.320 0.000 0.000 0.205 25 K C 0.342 176.968 176.600 0.044 0.000 1.051 25 K CA 0.896 57.213 56.287 0.050 0.000 0.941 25 K CB -0.176 32.346 32.500 0.038 0.000 0.719 25 K HN 0.683 nan 8.250 nan 0.000 0.440 26 I N 2.691 123.287 120.570 0.043 0.000 2.648 26 I HA 0.024 4.194 4.170 0.000 0.000 0.284 26 I C 0.203 176.347 176.117 0.045 0.000 1.153 26 I CA -0.118 61.208 61.300 0.043 0.000 1.426 26 I CB 0.534 38.559 38.000 0.042 0.000 1.381 26 I HN 0.045 nan 8.210 nan 0.000 0.571 27 R N 5.694 126.224 120.500 0.049 0.000 2.437 27 R HA 0.628 4.968 4.340 0.000 0.000 0.310 27 R C -1.205 175.134 176.300 0.065 0.000 0.955 27 R CA -0.825 55.303 56.100 0.045 0.000 0.851 27 R CB 1.902 32.223 30.300 0.036 0.000 1.161 27 R HN 0.354 nan 8.270 nan 0.000 0.446 28 V N 3.834 123.784 119.914 0.061 0.000 2.482 28 V HA 0.282 4.402 4.120 0.000 0.000 0.295 28 V C 0.018 176.119 176.094 0.012 0.000 1.026 28 V CA -1.068 61.294 62.300 0.103 0.000 0.856 28 V CB 2.140 34.037 31.823 0.124 0.000 1.001 28 V HN 0.568 nan 8.190 nan 0.000 0.424 29 K N 6.568 126.889 120.400 -0.132 0.000 2.448 29 K HA 0.139 4.459 4.320 0.000 0.000 0.278 29 K C -1.316 175.192 176.600 -0.153 0.000 1.009 29 K CA -0.980 55.157 56.287 -0.250 0.000 0.995 29 K CB 0.810 32.961 32.500 -0.582 0.000 0.917 29 K HN 0.413 nan 8.250 nan 0.000 0.481 30 P HA -0.183 nan 4.420 nan 0.000 0.219 30 P C 0.290 177.581 177.300 -0.016 0.000 1.146 30 P CA 1.357 64.441 63.100 -0.027 0.000 0.808 30 P CB 0.348 32.035 31.700 -0.021 0.000 0.779 31 E N -0.522 119.641 120.200 -0.061 0.000 2.130 31 E HA -0.205 4.145 4.350 0.000 0.000 0.196 31 E C 2.067 178.713 176.600 0.077 0.000 0.998 31 E CA 1.361 57.749 56.400 -0.020 0.000 0.806 31 E CB -1.021 28.645 29.700 -0.057 0.000 0.738 31 E HN 0.591 nan 8.360 nan 0.000 0.459 32 H N -1.117 117.964 119.070 0.018 0.000 2.333 32 H HA -0.049 4.507 4.556 0.000 0.000 0.302 32 H C 2.132 177.480 175.328 0.033 0.000 1.075 32 H CA 1.246 57.307 56.048 0.023 0.000 1.348 32 H CB 0.098 29.874 29.762 0.024 0.000 1.393 32 H HN 0.148 nan 8.280 nan 0.000 0.509 33 V N -0.375 119.643 119.914 0.173 0.000 2.667 33 V HA -0.161 3.959 4.120 0.000 0.000 0.252 33 V C 2.206 178.357 176.094 0.094 0.000 1.065 33 V CA 0.999 63.369 62.300 0.117 0.000 1.083 33 V CB -0.498 31.377 31.823 0.087 0.000 0.692 33 V HN 0.317 nan 8.190 nan 0.000 0.468 34 I N 2.367 122.983 120.570 0.076 0.000 2.142 34 I HA -0.129 4.041 4.170 0.000 0.000 0.240 34 I C 2.724 178.881 176.117 0.065 0.000 1.078 34 I CA 2.227 63.563 61.300 0.060 0.000 1.343 34 I CB -1.728 36.297 38.000 0.041 0.000 1.046 34 I HN 0.460 nan 8.210 nan 0.000 0.405 35 G N 0.166 109.009 108.800 0.072 0.000 2.421 35 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 35 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 35 G C 1.839 176.766 174.900 0.045 0.000 1.143 35 G CA 0.507 45.639 45.100 0.054 0.000 0.784 35 G HN 0.247 nan 8.290 nan 0.000 0.541 36 V N 1.052 121.014 119.914 0.080 0.000 2.407 36 V HA -0.176 3.944 4.120 0.000 0.000 0.248 36 V C 3.133 179.338 176.094 0.186 0.000 1.055 36 V CA 2.334 64.703 62.300 0.115 0.000 1.049 36 V CB -0.685 31.241 31.823 0.172 0.000 0.662 36 V HN 0.376 nan 8.190 nan 0.000 0.455 37 T N -0.277 114.374 114.554 0.161 0.000 2.857 37 T HA -0.123 4.227 4.350 0.000 0.000 0.266 37 T C 1.955 176.729 174.700 0.123 0.000 1.048 37 T CA 1.412 63.618 62.100 0.176 0.000 1.139 37 T CB -0.140 68.795 68.868 0.112 0.000 0.874 37 T HN 0.293 nan 8.240 nan 0.000 0.455 38 V N 1.932 121.883 119.914 0.062 0.000 2.469 38 V HA -0.217 3.903 4.120 0.000 0.000 0.251 38 V C 2.857 178.935 176.094 -0.026 0.000 1.064 38 V CA 1.662 63.976 62.300 0.024 0.000 1.066 38 V CB -1.250 30.582 31.823 0.014 0.000 0.667 38 V HN 0.529 nan 8.190 nan 0.000 0.461 39 A N -0.235 122.531 122.820 -0.089 0.000 1.877 39 A HA -0.193 4.127 4.320 0.000 0.000 0.216 39 A C 2.043 179.387 177.584 -0.400 0.000 1.186 39 A CA 1.933 53.807 52.037 -0.272 0.000 0.620 39 A CB -0.759 17.984 19.000 -0.428 0.000 0.822 39 A HN 0.485 nan 8.150 nan 0.000 0.443 40 F N -0.242 119.710 119.950 0.003 0.000 2.171 40 F HA -0.157 4.370 4.527 0.000 0.000 0.300 40 F C 2.426 178.225 175.800 -0.001 0.000 1.090 40 F CA 1.356 59.355 58.000 -0.002 0.000 1.293 40 F CB -0.497 38.502 39.000 -0.003 0.000 1.013 40 F HN 0.031 nan 8.300 nan 0.000 0.486 41 V N 0.298 120.273 119.914 0.102 0.000 2.261 41 V HA -0.300 3.820 4.120 0.000 0.000 0.246 41 V C 2.356 178.469 176.094 0.033 0.000 1.047 41 V CA 1.476 63.816 62.300 0.068 0.000 1.015 41 V CB -0.495 31.363 31.823 0.058 0.000 0.642 41 V HN 0.222 nan 8.190 nan 0.000 0.446 42 I N -0.471 120.096 120.570 -0.005 0.000 2.286 42 I HA -0.203 3.967 4.170 0.000 0.000 0.248 42 I C 2.338 178.440 176.117 -0.025 0.000 1.115 42 I CA 1.799 63.090 61.300 -0.015 0.000 1.392 42 I CB -0.920 37.059 38.000 -0.035 0.000 1.065 42 I HN 0.276 nan 8.210 nan 0.000 0.418 43 I N 0.749 121.283 120.570 -0.060 0.000 2.142 43 I HA -0.278 3.892 4.170 0.000 0.000 0.240 43 I C 2.300 178.412 176.117 -0.008 0.000 1.078 43 I CA 1.581 62.849 61.300 -0.053 0.000 1.343 43 I CB -0.227 37.710 38.000 -0.106 0.000 1.046 43 I HN 0.235 nan 8.210 nan 0.000 0.405 44 E N 0.454 120.663 120.200 0.015 0.000 2.385 44 E HA 0.020 4.370 4.350 0.000 0.000 0.194 44 E C 2.190 178.742 176.600 -0.080 0.000 1.013 44 E CA 0.667 57.059 56.400 -0.015 0.000 0.866 44 E CB 0.006 29.714 29.700 0.013 0.000 0.832 44 E HN 0.447 nan 8.360 nan 0.000 0.500 45 A N 1.030 123.837 122.820 -0.022 0.000 1.972 45 A HA -0.129 4.191 4.320 0.000 0.000 0.219 45 A C 1.987 179.601 177.584 0.049 0.000 1.169 45 A CA 1.108 53.162 52.037 0.029 0.000 0.635 45 A CB -0.241 18.826 19.000 0.112 0.000 0.810 45 A HN 0.178 nan 8.150 nan 0.000 0.446 46 I N -1.831 118.753 120.570 0.024 0.000 4.187 46 I HA 0.082 4.252 4.170 0.000 0.000 0.326 46 I C 1.836 177.968 176.117 0.025 0.000 1.302 46 I CA -0.013 61.316 61.300 0.048 0.000 1.196 46 I CB 0.281 38.306 38.000 0.041 0.000 1.095 46 I HN 0.255 nan 8.210 nan 0.000 0.411 47 L N 0.851 122.069 121.223 -0.009 0.000 2.083 47 L HA -0.089 4.251 4.340 0.000 0.000 0.209 47 L C 2.019 178.868 176.870 -0.035 0.000 1.083 47 L CA 2.189 57.020 54.840 -0.015 0.000 0.752 47 L CB -0.586 41.462 42.059 -0.019 0.000 0.899 47 L HN 0.127 nan 8.230 nan 0.000 0.433 48 T N -2.030 112.458 114.554 -0.110 0.000 3.440 48 T HA 0.082 4.432 4.350 0.000 0.000 0.209 48 T C 0.182 174.838 174.700 -0.072 0.000 0.906 48 T CA 0.277 62.264 62.100 -0.188 0.000 1.757 48 T CB -0.494 68.094 68.868 -0.466 0.000 1.568 48 T HN 0.078 nan 8.240 nan 0.000 0.454 49 Y N 1.239 121.558 120.300 0.032 0.000 2.607 49 Y HA 0.336 4.886 4.550 0.000 0.000 0.348 49 Y C 1.675 177.598 175.900 0.039 0.000 1.261 49 Y CA 0.127 58.246 58.100 0.032 0.000 1.480 49 Y CB -0.112 38.362 38.460 0.024 0.000 1.358 49 Y HN 0.666 nan 8.280 nan 0.000 0.630 50 G N 1.381 110.313 108.800 0.221 0.000 2.248 50 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 50 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 50 G C -0.247 174.753 174.900 0.167 0.000 1.082 50 G CA -0.850 44.337 45.100 0.146 0.000 0.863 50 G HN 0.472 nan 8.290 nan 0.000 0.495 51 R N -0.839 119.761 120.500 0.166 0.000 2.473 51 R HA 0.487 4.827 4.340 0.000 0.000 0.315 51 R C -0.008 176.432 176.300 0.232 0.000 0.972 51 R CA 0.520 56.712 56.100 0.153 0.000 1.047 51 R CB -0.231 30.136 30.300 0.111 0.000 0.932 51 R HN 0.620 nan 8.270 nan 0.000 0.411 52 F N 0.000 119.964 119.950 0.022 0.000 0.000 52 F HA 0.000 4.527 4.527 0.000 0.000 0.000 52 F CA 0.000 58.010 58.000 0.017 0.000 0.000 52 F CB 0.000 39.010 39.000 0.017 0.000 0.000 52 F HN 0.000 nan 8.300 nan 0.000 0.000