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 3pcq_1_M DATA FIRST_RESID 1 DATA SEQUENCE MALTDTQVYV ALVIALLPAV LAFRLSTELY K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 A N 1.242 124.051 122.820 -0.018 0.000 2.445 2 A HA 0.575 4.895 4.320 0.000 0.000 0.242 2 A C -0.375 177.191 177.584 -0.030 0.000 1.075 2 A CA -0.302 51.722 52.037 -0.023 0.000 0.777 2 A CB 0.107 19.093 19.000 -0.023 0.000 1.013 2 A HN 0.647 nan 8.150 nan 0.000 0.493 3 L N 1.625 122.827 121.223 -0.036 0.000 2.439 3 L HA 0.337 4.677 4.340 0.000 0.000 0.269 3 L C 1.335 178.166 176.870 -0.065 0.000 1.179 3 L CA 1.009 55.821 54.840 -0.048 0.000 0.828 3 L CB 0.906 42.935 42.059 -0.050 0.000 1.106 3 L HN 0.937 nan 8.230 nan 0.000 0.467 4 T N -1.399 113.107 114.554 -0.080 0.000 2.936 4 T HA 0.301 4.651 4.350 0.000 0.000 0.282 4 T C 0.753 175.342 174.700 -0.186 0.000 1.003 4 T CA -0.720 61.319 62.100 -0.102 0.000 1.005 4 T CB 0.874 69.695 68.868 -0.078 0.000 1.097 4 T HN 0.520 nan 8.240 nan 0.000 0.532 5 D N 0.990 121.248 120.400 -0.237 0.000 2.106 5 D HA -0.092 4.548 4.640 0.000 0.000 0.191 5 D C 2.231 178.116 176.300 -0.691 0.000 0.997 5 D CA 1.828 55.523 54.000 -0.510 0.000 0.834 5 D CB -0.949 39.624 40.800 -0.378 0.000 0.956 5 D HN 0.711 nan 8.370 nan 0.000 0.448 6 T N 1.021 115.388 114.554 -0.312 0.000 2.685 6 T HA -0.220 4.130 4.350 0.000 0.000 0.268 6 T C 1.939 176.572 174.700 -0.112 0.000 1.034 6 T CA 1.454 63.480 62.100 -0.123 0.000 1.149 6 T CB -0.268 68.591 68.868 -0.015 0.000 0.860 6 T HN 0.298 nan 8.240 nan 0.000 0.449 7 Q N -0.085 119.638 119.800 -0.128 0.000 2.167 7 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 7 Q C 2.509 178.458 176.000 -0.084 0.000 0.970 7 Q CA 0.886 56.642 55.803 -0.078 0.000 0.855 7 Q CB -0.199 28.500 28.738 -0.066 0.000 0.911 7 Q HN 0.358 nan 8.270 nan 0.000 0.438 8 V N -0.085 119.723 119.914 -0.177 0.000 2.323 8 V HA -0.256 3.864 4.120 0.000 0.000 0.244 8 V C 1.732 177.827 176.094 0.000 0.000 1.041 8 V CA 1.691 63.912 62.300 -0.131 0.000 1.025 8 V CB -0.656 31.033 31.823 -0.224 0.000 0.656 8 V HN 0.422 nan 8.190 nan 0.000 0.451 9 Y N -0.429 119.870 120.300 -0.001 0.000 2.145 9 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 9 Y C 2.616 178.515 175.900 -0.001 0.000 1.145 9 Y CA 1.076 59.175 58.100 -0.001 0.000 1.148 9 Y CB -0.467 37.992 38.460 -0.002 0.000 0.981 9 Y HN 0.058 nan 8.280 nan 0.000 0.507 10 V N 0.057 120.058 119.914 0.145 0.000 2.392 10 V HA -0.356 3.764 4.120 0.000 0.000 0.249 10 V C 2.485 178.613 176.094 0.057 0.000 1.059 10 V CA 1.717 64.066 62.300 0.081 0.000 1.051 10 V CB -1.131 30.720 31.823 0.047 0.000 0.658 10 V HN 0.493 nan 8.190 nan 0.000 0.455 11 A N -0.395 122.452 122.820 0.046 0.000 1.898 11 A HA -0.135 4.185 4.320 0.000 0.000 0.216 11 A C 2.217 179.826 177.584 0.043 0.000 1.181 11 A CA 1.643 53.700 52.037 0.033 0.000 0.620 11 A CB -0.513 18.498 19.000 0.018 0.000 0.819 11 A HN 0.482 nan 8.150 nan 0.000 0.442 12 L N -0.498 120.765 121.223 0.066 0.000 2.012 12 L HA -0.207 4.133 4.340 0.000 0.000 0.210 12 L C 2.574 179.470 176.870 0.044 0.000 1.073 12 L CA 1.365 56.242 54.840 0.062 0.000 0.748 12 L CB -0.583 41.532 42.059 0.093 0.000 0.891 12 L HN 0.265 nan 8.230 nan 0.000 0.431 13 V N 0.108 120.050 119.914 0.047 0.000 2.295 13 V HA -0.299 3.821 4.120 0.000 0.000 0.246 13 V C 2.274 178.381 176.094 0.022 0.000 1.049 13 V CA 1.902 64.219 62.300 0.028 0.000 1.024 13 V CB -0.328 31.513 31.823 0.030 0.000 0.648 13 V HN 0.333 nan 8.190 nan 0.000 0.447 14 I N 0.551 121.136 120.570 0.025 0.000 2.361 14 I HA -0.227 3.943 4.170 0.000 0.000 0.251 14 I C 2.597 178.725 176.117 0.018 0.000 1.133 14 I CA 1.270 62.582 61.300 0.019 0.000 1.413 14 I CB -0.574 37.437 38.000 0.019 0.000 1.073 14 I HN 0.294 nan 8.210 nan 0.000 0.424 15 A N 0.977 123.809 122.820 0.021 0.000 2.024 15 A HA -0.163 4.157 4.320 0.000 0.000 0.220 15 A C 2.267 179.862 177.584 0.018 0.000 1.164 15 A CA 1.305 53.354 52.037 0.020 0.000 0.643 15 A CB -0.754 18.260 19.000 0.022 0.000 0.806 15 A HN 0.424 nan 8.150 nan 0.000 0.451 16 L N -0.809 120.422 121.223 0.014 0.000 2.131 16 L HA -0.169 4.171 4.340 0.000 0.000 0.210 16 L C 2.548 179.424 176.870 0.011 0.000 1.092 16 L CA 0.808 55.652 54.840 0.007 0.000 0.759 16 L CB -0.497 41.562 42.059 -0.001 0.000 0.903 16 L HN 0.463 nan 8.230 nan 0.000 0.435 17 L N 0.875 122.106 121.223 0.014 0.000 1.970 17 L HA -0.137 4.203 4.340 0.000 0.000 0.212 17 L C -0.118 176.767 176.870 0.024 0.000 1.071 17 L CA 1.962 56.812 54.840 0.017 0.000 0.751 17 L CB -1.405 40.663 42.059 0.015 0.000 0.889 17 L HN 0.223 nan 8.230 nan 0.000 0.432 18 P HA -0.086 nan 4.420 nan 0.000 0.223 18 P C 1.180 178.506 177.300 0.042 0.000 1.151 18 P CA 1.456 64.574 63.100 0.030 0.000 0.787 18 P CB 0.054 31.768 31.700 0.024 0.000 0.788 19 A N 0.396 123.240 122.820 0.040 0.000 1.855 19 A HA -0.089 4.231 4.320 0.000 0.000 0.215 19 A C 2.460 180.094 177.584 0.083 0.000 1.191 19 A CA 1.664 53.733 52.037 0.054 0.000 0.613 19 A CB -1.584 17.436 19.000 0.032 0.000 0.829 19 A HN 0.035 nan 8.150 nan 0.000 0.442 20 V N 0.262 120.210 119.914 0.057 0.000 2.287 20 V HA -0.265 3.855 4.120 0.000 0.000 0.248 20 V C 2.557 178.728 176.094 0.129 0.000 1.053 20 V CA 2.040 64.385 62.300 0.074 0.000 1.027 20 V CB -0.791 31.047 31.823 0.026 0.000 0.646 20 V HN 0.564 nan 8.190 nan 0.000 0.447 21 L N -0.096 121.177 121.223 0.083 0.000 2.191 21 L HA -0.136 4.204 4.340 0.000 0.000 0.212 21 L C 2.575 179.490 176.870 0.075 0.000 1.103 21 L CA 1.261 56.144 54.840 0.072 0.000 0.769 21 L CB -0.667 41.417 42.059 0.043 0.000 0.908 21 L HN 0.372 nan 8.230 nan 0.000 0.438 22 A N -0.429 122.445 122.820 0.089 0.000 1.930 22 A HA -0.193 4.127 4.320 0.000 0.000 0.215 22 A C 2.114 179.755 177.584 0.094 0.000 1.176 22 A CA 0.821 52.901 52.037 0.072 0.000 0.632 22 A CB -0.615 18.427 19.000 0.069 0.000 0.819 22 A HN 0.358 nan 8.150 nan 0.000 0.445 23 F N 0.726 120.680 119.950 0.006 0.000 2.134 23 F HA -0.157 4.370 4.527 0.000 0.000 0.299 23 F C 2.412 178.219 175.800 0.012 0.000 1.097 23 F CA 1.890 59.897 58.000 0.010 0.000 1.264 23 F CB -0.159 38.847 39.000 0.010 0.000 1.001 23 F HN 0.095 nan 8.300 nan 0.000 0.479 24 R N -0.335 120.260 120.500 0.159 0.000 2.073 24 R HA -0.168 4.172 4.340 0.000 0.000 0.234 24 R C 2.148 178.425 176.300 -0.038 0.000 1.134 24 R CA 1.634 57.770 56.100 0.060 0.000 0.952 24 R CB -0.852 29.507 30.300 0.097 0.000 0.850 24 R HN 0.335 nan 8.270 nan 0.000 0.433 25 L N 0.922 122.129 121.223 -0.027 0.000 2.046 25 L HA -0.159 4.181 4.340 0.000 0.000 0.208 25 L C 2.274 179.088 176.870 -0.093 0.000 1.077 25 L CA 2.157 56.965 54.840 -0.053 0.000 0.747 25 L CB -0.592 41.447 42.059 -0.033 0.000 0.896 25 L HN 0.175 nan 8.230 nan 0.000 0.432 26 S N -1.771 113.862 115.700 -0.112 0.000 2.368 26 S HA -0.197 4.273 4.470 0.000 0.000 0.224 26 S C 1.995 176.501 174.600 -0.156 0.000 1.029 26 S CA 1.446 59.568 58.200 -0.130 0.000 0.988 26 S CB -1.564 61.558 63.200 -0.131 0.000 0.838 26 S HN 0.667 nan 8.310 nan 0.000 0.462 27 T N -0.516 113.892 114.554 -0.243 0.000 2.915 27 T HA 0.024 4.374 4.350 0.000 0.000 0.269 27 T C 1.681 176.369 174.700 -0.021 0.000 1.071 27 T CA 1.365 63.359 62.100 -0.176 0.000 1.132 27 T CB -0.483 68.203 68.868 -0.303 0.000 0.878 27 T HN 0.452 nan 8.240 nan 0.000 0.479 28 E N 1.043 121.189 120.200 -0.090 0.000 2.152 28 E HA 0.121 4.471 4.350 0.000 0.000 0.192 28 E C 1.892 178.240 176.600 -0.421 0.000 0.983 28 E CA 0.543 56.852 56.400 -0.151 0.000 0.818 28 E CB -0.585 29.040 29.700 -0.125 0.000 0.758 28 E HN 0.560 nan 8.360 nan 0.000 0.467 29 L N -0.544 120.512 121.223 -0.278 0.000 2.376 29 L HA 0.043 4.383 4.340 0.000 0.000 0.219 29 L C -0.120 176.607 176.870 -0.237 0.000 1.133 29 L CA 0.487 55.148 54.840 -0.298 0.000 0.816 29 L CB -0.161 41.812 42.059 -0.144 0.000 0.933 29 L HN 0.223 nan 8.230 nan 0.000 0.449 30 Y N -1.761 118.502 120.300 -0.061 0.000 2.799 30 Y HA -0.236 4.314 4.550 0.000 0.000 0.363 30 Y C 0.331 176.197 175.900 -0.057 0.000 1.224 30 Y CA -1.075 56.992 58.100 -0.056 0.000 1.873 30 Y CB -0.152 38.285 38.460 -0.037 0.000 1.840 30 Y HN -0.023 nan 8.280 nan 0.000 0.617 31 K N 0.000 120.462 120.400 0.103 0.000 2.780 31 K HA 0.000 4.320 4.320 0.000 0.000 0.191 31 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 31 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 31 K HN 0.000 nan 8.250 nan 0.000 0.543