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 3ag3_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.004 0.000 1.214 2 T N 3.706 118.261 114.554 0.003 0.000 2.918 2 T HA 0.967 5.317 4.350 0.000 0.000 0.286 2 T C -0.517 174.184 174.700 0.003 0.000 1.026 2 T CA -0.190 61.912 62.100 0.003 0.000 1.031 2 T CB 1.951 70.820 68.868 0.002 0.000 1.046 2 T HN 1.034 nan 8.240 nan 0.000 0.479 3 A N 1.879 124.701 122.820 0.003 0.000 2.515 3 A HA 0.735 5.055 4.320 0.000 0.000 0.296 3 A C -0.385 177.201 177.584 0.002 0.000 1.094 3 A CA -1.196 50.843 52.037 0.003 0.000 0.718 3 A CB 1.188 20.190 19.000 0.003 0.000 1.307 3 A HN 0.901 nan 8.150 nan 0.000 0.408 4 K N 1.022 121.423 120.400 0.002 0.000 2.336 4 K HA 0.318 4.638 4.320 0.000 0.000 0.262 4 K C -2.122 174.479 176.600 0.002 0.000 0.992 4 K CA -0.832 55.456 56.287 0.002 0.000 0.927 4 K CB -0.200 32.302 32.500 0.002 0.000 0.956 4 K HN 0.499 nan 8.250 nan 0.000 0.495 5 P HA 0.040 nan 4.420 nan 0.000 0.272 5 P C -0.971 176.330 177.300 0.002 0.000 1.230 5 P CA -0.416 62.685 63.100 0.002 0.000 0.788 5 P CB 0.410 32.111 31.700 0.001 0.000 0.949 6 A N 2.264 125.086 122.820 0.002 0.000 2.591 6 A HA -0.104 4.216 4.320 0.000 0.000 0.244 6 A C 1.385 178.971 177.584 0.002 0.000 1.031 6 A CA 0.459 52.498 52.037 0.002 0.000 0.767 6 A CB -0.397 18.605 19.000 0.002 0.000 0.942 6 A HN 0.553 nan 8.150 nan 0.000 0.514 7 K N 0.601 121.002 120.400 0.003 0.000 2.103 7 K HA -0.051 4.269 4.320 0.000 0.000 0.204 7 K C 0.493 177.094 176.600 0.002 0.000 1.052 7 K CA 1.666 57.955 56.287 0.002 0.000 0.945 7 K CB 0.063 32.564 32.500 0.003 0.000 0.722 7 K HN 0.904 nan 8.250 nan 0.000 0.443 8 T N 0.141 114.697 114.554 0.003 0.000 3.410 8 T HA 0.332 4.682 4.350 0.000 0.000 0.328 8 T C -2.744 171.957 174.700 0.002 0.000 1.567 8 T CA -1.837 60.265 62.100 0.002 0.000 1.626 8 T CB 0.913 69.782 68.868 0.003 0.000 0.939 8 T HN -0.192 nan 8.240 nan 0.000 0.656 9 P HA 0.235 nan 4.420 nan 0.000 0.266 9 P C -0.270 177.030 177.300 0.000 0.000 1.193 9 P CA 0.024 63.124 63.100 0.001 0.000 0.770 9 P CB 0.387 32.087 31.700 0.000 0.000 0.836 10 T N 1.300 115.855 114.554 0.000 0.000 2.893 10 T HA 0.329 4.679 4.350 0.000 0.000 0.324 10 T C 0.269 174.967 174.700 -0.004 0.000 1.082 10 T CA -0.621 61.479 62.100 -0.001 0.000 0.983 10 T CB 0.104 68.973 68.868 0.001 0.000 1.005 10 T HN 0.457 nan 8.240 nan 0.000 0.475 11 S N 3.812 119.509 115.700 -0.005 0.000 2.589 11 S HA 0.224 4.694 4.470 0.000 0.000 0.265 11 S C -1.599 172.995 174.600 -0.010 0.000 1.342 11 S CA -1.043 57.153 58.200 -0.007 0.000 1.005 11 S CB 0.494 63.690 63.200 -0.006 0.000 0.909 11 S HN 0.228 nan 8.310 nan 0.000 0.555 12 P HA -0.144 nan 4.420 nan 0.000 0.217 12 P C 1.522 178.810 177.300 -0.020 0.000 1.151 12 P CA 1.253 64.343 63.100 -0.017 0.000 0.849 12 P CB 0.065 31.755 31.700 -0.016 0.000 0.787 13 K N 0.011 120.401 120.400 -0.016 0.000 2.025 13 K HA -0.148 4.172 4.320 0.000 0.000 0.207 13 K C 1.980 178.570 176.600 -0.017 0.000 1.049 13 K CA 1.420 57.697 56.287 -0.017 0.000 0.933 13 K CB -0.338 32.154 32.500 -0.012 0.000 0.714 13 K HN 0.215 nan 8.250 nan 0.000 0.438 14 E N 0.447 120.640 120.200 -0.012 0.000 2.110 14 E HA -0.207 4.143 4.350 0.000 0.000 0.193 14 E C 2.153 178.745 176.600 -0.013 0.000 0.988 14 E CA 1.072 57.467 56.400 -0.009 0.000 0.804 14 E CB 0.024 29.721 29.700 -0.005 0.000 0.745 14 E HN 0.380 nan 8.360 nan 0.000 0.458 15 Q N 0.148 119.938 119.800 -0.017 0.000 2.124 15 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 15 Q C 2.234 178.208 176.000 -0.043 0.000 0.977 15 Q CA 1.179 56.967 55.803 -0.024 0.000 0.850 15 Q CB -0.149 28.574 28.738 -0.026 0.000 0.901 15 Q HN 0.220 nan 8.270 nan 0.000 0.429 16 A N 0.915 123.707 122.820 -0.047 0.000 1.908 16 A HA -0.190 4.130 4.320 0.000 0.000 0.218 16 A C 2.012 179.561 177.584 -0.058 0.000 1.181 16 A CA 1.234 53.232 52.037 -0.064 0.000 0.627 16 A CB -0.576 18.393 19.000 -0.051 0.000 0.818 16 A HN 0.302 nan 8.150 nan 0.000 0.445 17 I N -0.542 120.009 120.570 -0.033 0.000 2.202 17 I HA -0.143 4.027 4.170 0.000 0.000 0.242 17 I C 2.760 178.871 176.117 -0.010 0.000 1.091 17 I CA 1.038 62.326 61.300 -0.019 0.000 1.368 17 I CB -0.744 37.251 38.000 -0.008 0.000 1.058 17 I HN 0.373 nan 8.210 nan 0.000 0.410 18 G N 1.210 110.006 108.800 -0.005 0.000 2.476 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 18 G C 1.683 176.593 174.900 0.017 0.000 1.164 18 G CA 0.967 46.076 45.100 0.015 0.000 0.768 18 G HN 0.265 nan 8.290 nan 0.000 0.560 19 L N 0.973 122.171 121.223 -0.042 0.000 2.027 19 L HA 0.023 4.363 4.340 0.000 0.000 0.206 19 L C 3.007 179.782 176.870 -0.159 0.000 1.074 19 L CA 2.382 57.146 54.840 -0.126 0.000 0.745 19 L CB -0.508 41.404 42.059 -0.245 0.000 0.898 19 L HN 0.186 nan 8.230 nan 0.000 0.433 20 S N -1.090 114.536 115.700 -0.122 0.000 2.368 20 S HA -0.161 4.309 4.470 0.000 0.000 0.225 20 S C 1.938 176.579 174.600 0.068 0.000 1.030 20 S CA 1.464 59.636 58.200 -0.046 0.000 0.999 20 S CB -0.513 62.667 63.200 -0.033 0.000 0.844 20 S HN 0.337 nan 8.310 nan 0.000 0.459 21 V N 1.721 121.674 119.914 0.066 0.000 2.453 21 V HA -0.132 3.988 4.120 0.000 0.000 0.247 21 V C 2.491 178.685 176.094 0.168 0.000 1.048 21 V CA 1.853 64.210 62.300 0.095 0.000 1.049 21 V CB -1.194 30.668 31.823 0.065 0.000 0.672 21 V HN 0.501 nan 8.190 nan 0.000 0.457 22 T N -0.009 114.669 114.554 0.207 0.000 2.708 22 T HA -0.156 4.194 4.350 0.000 0.000 0.266 22 T C 1.709 176.693 174.700 0.474 0.000 1.037 22 T CA 1.718 64.015 62.100 0.328 0.000 1.146 22 T CB -0.414 68.653 68.868 0.331 0.000 0.865 22 T HN 0.402 nan 8.240 nan 0.000 0.435 23 F N 0.891 120.907 119.950 0.110 0.000 2.126 23 F HA -0.055 4.472 4.527 0.000 0.000 0.299 23 F C 2.183 178.077 175.800 0.157 0.000 1.096 23 F CA 0.630 58.683 58.000 0.087 0.000 1.255 23 F CB -0.368 38.645 39.000 0.021 0.000 0.997 23 F HN 0.074 nan 8.300 nan 0.000 0.479 24 L N -0.239 121.169 121.223 0.309 0.000 2.131 24 L HA -0.216 4.124 4.340 0.000 0.000 0.210 24 L C 2.620 179.598 176.870 0.180 0.000 1.092 24 L CA 1.412 56.375 54.840 0.204 0.000 0.759 24 L CB -0.807 41.335 42.059 0.138 0.000 0.903 24 L HN 0.191 nan 8.230 nan 0.000 0.435 25 S N -0.579 115.236 115.700 0.192 0.000 2.423 25 S HA -0.127 4.343 4.470 0.000 0.000 0.231 25 S C 1.769 176.402 174.600 0.056 0.000 1.014 25 S CA 0.888 59.145 58.200 0.095 0.000 0.965 25 S CB -0.563 62.669 63.200 0.053 0.000 0.785 25 S HN 0.294 nan 8.310 nan 0.000 0.495 26 F N 1.256 121.220 119.950 0.022 0.000 2.219 26 F HA 0.389 4.916 4.527 0.000 0.000 0.294 26 F C 2.118 177.927 175.800 0.016 0.000 1.086 26 F CA 0.488 58.486 58.000 -0.003 0.000 1.330 26 F CB -0.257 38.706 39.000 -0.062 0.000 1.047 26 F HN 0.143 nan 8.300 nan 0.000 0.495 27 L N -0.869 120.500 121.223 0.244 0.000 2.209 27 L HA -0.091 4.249 4.340 0.000 0.000 0.207 27 L C 2.209 179.169 176.870 0.150 0.000 1.094 27 L CA 0.640 55.580 54.840 0.166 0.000 0.790 27 L CB -0.479 41.662 42.059 0.138 0.000 0.932 27 L HN 0.148 nan 8.230 nan 0.000 0.447 28 L N -0.138 121.169 121.223 0.139 0.000 2.027 28 L HA -0.113 4.227 4.340 0.000 0.000 0.206 28 L C -0.044 176.928 176.870 0.169 0.000 1.074 28 L CA 1.454 56.374 54.840 0.132 0.000 0.745 28 L CB -1.583 40.533 42.059 0.094 0.000 0.898 28 L HN 0.208 nan 8.230 nan 0.000 0.433 29 P HA -0.131 nan 4.420 nan 0.000 0.214 29 P C 1.516 178.963 177.300 0.245 0.000 1.162 29 P CA 1.638 64.830 63.100 0.153 0.000 0.879 29 P CB 0.003 31.737 31.700 0.056 0.000 0.786 30 A N -0.099 122.830 122.820 0.182 0.000 1.908 30 A HA -0.120 4.200 4.320 0.000 0.000 0.218 30 A C 2.494 180.203 177.584 0.209 0.000 1.181 30 A CA 2.190 54.337 52.037 0.183 0.000 0.627 30 A CB -1.960 17.123 19.000 0.139 0.000 0.818 30 A HN 0.276 nan 8.150 nan 0.000 0.445 31 G N -1.733 107.187 108.800 0.200 0.000 2.440 31 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 31 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 31 G C 1.401 176.455 174.900 0.257 0.000 1.154 31 G CA 1.095 46.309 45.100 0.191 0.000 0.767 31 G HN 0.706 nan 8.290 nan 0.000 0.552 32 W N 0.958 122.347 121.300 0.149 0.000 2.335 32 W HA -0.130 4.530 4.660 -0.000 0.000 0.311 32 W C 2.513 179.262 176.519 0.383 0.000 1.213 32 W CA 1.977 59.463 57.345 0.235 0.000 1.274 32 W CB -0.314 29.244 29.460 0.163 0.000 1.148 32 W HN 0.041 nan 8.180 nan 0.000 0.498 33 V N 0.562 120.759 119.914 0.471 0.000 2.295 33 V HA -0.305 3.815 4.120 0.000 0.000 0.246 33 V C 2.245 178.478 176.094 0.232 0.000 1.049 33 V CA 1.536 64.062 62.300 0.377 0.000 1.024 33 V CB -1.129 30.919 31.823 0.375 0.000 0.648 33 V HN 0.127 nan 8.190 nan 0.000 0.447 34 L N -0.968 120.356 121.223 0.169 0.000 2.083 34 L HA -0.156 4.184 4.340 0.000 0.000 0.209 34 L C 2.265 179.118 176.870 -0.029 0.000 1.083 34 L CA 1.816 56.706 54.840 0.083 0.000 0.752 34 L CB -1.509 40.601 42.059 0.085 0.000 0.899 34 L HN 0.483 nan 8.230 nan 0.000 0.433 35 Y N -0.039 120.149 120.300 -0.186 0.000 2.207 35 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 35 Y C 2.038 177.563 175.900 -0.625 0.000 1.156 35 Y CA 1.887 59.754 58.100 -0.388 0.000 1.182 35 Y CB -0.114 38.088 38.460 -0.430 0.000 0.979 35 Y HN 0.346 nan 8.280 nan 0.000 0.521 36 H N -0.771 118.057 119.070 -0.403 0.000 2.520 36 H HA 0.170 4.726 4.556 0.000 0.000 0.284 36 H C 1.813 176.482 175.328 -1.098 0.000 1.037 36 H CA -0.008 55.589 56.048 -0.752 0.000 1.168 36 H CB 0.130 29.265 29.762 -1.045 0.000 1.497 36 H HN 0.315 nan 8.280 nan 0.000 0.547 37 L N 0.039 120.956 121.223 -0.511 0.000 2.012 37 L HA -0.234 4.106 4.340 0.000 0.000 0.210 37 L C 1.824 178.528 176.870 -0.277 0.000 1.073 37 L CA 1.619 56.303 54.840 -0.260 0.000 0.748 37 L CB -0.123 41.903 42.059 -0.056 0.000 0.891 37 L HN 0.354 nan 8.230 nan 0.000 0.431 38 D N -0.124 120.105 120.400 -0.285 0.000 2.149 38 D HA -0.178 4.462 4.640 0.000 0.000 0.198 38 D C 1.781 177.967 176.300 -0.191 0.000 0.990 38 D CA 1.045 54.924 54.000 -0.202 0.000 0.839 38 D CB -0.066 40.614 40.800 -0.201 0.000 0.948 38 D HN 0.267 nan 8.370 nan 0.000 0.460 39 N N -0.947 117.573 118.700 -0.300 0.000 2.205 39 N HA -0.165 4.575 4.740 0.000 0.000 0.186 39 N C 1.472 176.913 175.510 -0.115 0.000 1.015 39 N CA 0.977 53.886 53.050 -0.235 0.000 0.862 39 N CB -0.350 37.953 38.487 -0.307 0.000 0.986 39 N HN 0.491 nan 8.380 nan 0.000 0.429 40 Y N 0.980 121.272 120.300 -0.012 0.000 2.153 40 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 40 Y C 2.195 178.093 175.900 -0.004 0.000 1.119 40 Y CA 0.419 58.517 58.100 -0.003 0.000 1.116 40 Y CB -0.119 38.340 38.460 -0.002 0.000 1.004 40 Y HN -0.094 nan 8.280 nan 0.000 0.501 41 K N 0.444 120.932 120.400 0.147 0.000 2.000 41 K HA -0.221 4.099 4.320 0.000 0.000 0.218 41 K C 1.009 177.639 176.600 0.050 0.000 1.053 41 K CA 1.675 58.008 56.287 0.077 0.000 0.946 41 K CB -0.186 32.334 32.500 0.033 0.000 0.723 41 K HN -0.145 nan 8.250 nan 0.000 0.446 42 K N 1.373 121.789 120.400 0.026 0.000 2.655 42 K HA 0.241 4.561 4.320 0.000 0.000 0.213 42 K C -0.997 175.618 176.600 0.026 0.000 1.126 42 K CA -0.106 56.194 56.287 0.021 0.000 1.076 42 K CB 0.563 33.066 32.500 0.005 0.000 1.644 42 K HN -0.008 nan 8.250 nan 0.000 0.523 43 S N 0.000 115.732 115.700 0.053 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.236 58.200 0.059 0.000 1.107 43 S CB 0.000 63.263 63.200 0.104 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517