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 1v55_1_M 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 0.000 176.118 176.117 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 0.003 0.000 1.214 2 T N 3.598 118.153 114.554 0.002 0.000 2.885 2 T HA 0.974 5.324 4.350 -0.000 0.000 0.285 2 T C -0.583 174.118 174.700 0.002 0.000 1.019 2 T CA -0.219 61.883 62.100 0.002 0.000 1.010 2 T CB 1.989 70.858 68.868 0.002 0.000 1.022 2 T HN 1.067 nan 8.240 nan 0.000 0.466 3 A N 2.132 124.953 122.820 0.002 0.000 2.594 3 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 3 A C -0.518 177.067 177.584 0.002 0.000 1.105 3 A CA -1.252 50.786 52.037 0.002 0.000 0.694 3 A CB 1.404 20.405 19.000 0.003 0.000 1.291 3 A HN 1.104 nan 8.150 nan 0.000 0.410 4 K N 0.551 120.953 120.400 0.002 0.000 2.090 4 K HA 0.613 4.933 4.320 -0.000 0.000 0.250 4 K C -2.491 174.110 176.600 0.002 0.000 1.004 4 K CA -1.235 55.053 56.287 0.002 0.000 0.919 4 K CB -0.326 32.175 32.500 0.002 0.000 1.045 4 K HN 0.329 nan 8.250 nan 0.000 0.471 5 P HA -0.009 nan 4.420 nan 0.000 0.268 5 P C -0.923 176.378 177.300 0.001 0.000 1.208 5 P CA -0.095 63.005 63.100 0.001 0.000 0.777 5 P CB 0.346 32.046 31.700 0.001 0.000 0.875 6 A N 2.431 125.252 122.820 0.001 0.000 2.567 6 A HA -0.072 4.248 4.320 -0.000 0.000 0.240 6 A C 1.309 178.894 177.584 0.001 0.000 1.053 6 A CA 0.414 52.452 52.037 0.002 0.000 0.755 6 A CB -0.163 18.837 19.000 0.001 0.000 0.978 6 A HN 0.569 nan 8.150 nan 0.000 0.507 7 K N 0.539 120.940 120.400 0.002 0.000 2.155 7 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 7 K C 0.341 176.942 176.600 0.001 0.000 1.052 7 K CA 1.629 57.917 56.287 0.002 0.000 0.948 7 K CB 0.070 32.572 32.500 0.002 0.000 0.728 7 K HN 0.892 nan 8.250 nan 0.000 0.448 8 T N 0.214 114.769 114.554 0.002 0.000 3.305 8 T HA 0.315 4.665 4.350 -0.000 0.000 0.348 8 T C -2.775 171.925 174.700 0.001 0.000 1.394 8 T CA -1.888 60.213 62.100 0.001 0.000 1.549 8 T CB 0.925 69.794 68.868 0.002 0.000 0.962 8 T HN -0.186 nan 8.240 nan 0.000 0.609 9 P HA 0.194 nan 4.420 nan 0.000 0.264 9 P C -0.276 177.024 177.300 -0.001 0.000 1.179 9 P CA 0.085 63.185 63.100 -0.001 0.000 0.763 9 P CB 0.302 32.001 31.700 -0.001 0.000 0.806 10 T N 1.453 116.006 114.554 -0.002 0.000 2.874 10 T HA 0.328 4.678 4.350 -0.000 0.000 0.321 10 T C 0.376 175.072 174.700 -0.006 0.000 1.075 10 T CA -0.663 61.435 62.100 -0.003 0.000 0.966 10 T CB 0.078 68.945 68.868 -0.002 0.000 1.001 10 T HN 0.470 nan 8.240 nan 0.000 0.476 11 S N 3.775 119.471 115.700 -0.007 0.000 2.580 11 S HA 0.169 4.639 4.470 -0.000 0.000 0.266 11 S C -1.668 172.924 174.600 -0.012 0.000 1.354 11 S CA -0.956 57.239 58.200 -0.009 0.000 1.008 11 S CB 0.444 63.639 63.200 -0.008 0.000 0.898 11 S HN 0.232 nan 8.310 nan 0.000 0.555 12 P HA -0.096 nan 4.420 nan 0.000 0.216 12 P C 1.616 178.903 177.300 -0.023 0.000 1.150 12 P CA 0.997 64.086 63.100 -0.019 0.000 0.837 12 P CB 0.077 31.767 31.700 -0.017 0.000 0.786 13 K N 0.293 120.681 120.400 -0.018 0.000 2.026 13 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 13 K C 1.887 178.475 176.600 -0.020 0.000 1.048 13 K CA 1.622 57.898 56.287 -0.019 0.000 0.929 13 K CB -0.461 32.030 32.500 -0.014 0.000 0.713 13 K HN 0.231 nan 8.250 nan 0.000 0.439 14 E N 0.240 120.430 120.200 -0.016 0.000 2.106 14 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 14 E C 2.185 178.774 176.600 -0.018 0.000 0.984 14 E CA 0.890 57.282 56.400 -0.014 0.000 0.806 14 E CB 0.040 29.735 29.700 -0.008 0.000 0.750 14 E HN 0.388 nan 8.360 nan 0.000 0.458 15 Q N 0.175 119.961 119.800 -0.023 0.000 2.119 15 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 15 Q C 2.241 178.209 176.000 -0.052 0.000 0.972 15 Q CA 1.147 56.932 55.803 -0.031 0.000 0.847 15 Q CB -0.108 28.612 28.738 -0.030 0.000 0.903 15 Q HN 0.214 nan 8.270 nan 0.000 0.433 16 A N 0.924 123.712 122.820 -0.054 0.000 1.933 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 16 A C 2.007 179.549 177.584 -0.070 0.000 1.175 16 A CA 1.088 53.080 52.037 -0.074 0.000 0.628 16 A CB -0.558 18.407 19.000 -0.059 0.000 0.814 16 A HN 0.291 nan 8.150 nan 0.000 0.444 17 I N -0.511 120.033 120.570 -0.042 0.000 2.202 17 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 17 I C 2.726 178.830 176.117 -0.021 0.000 1.091 17 I CA 1.128 62.412 61.300 -0.028 0.000 1.368 17 I CB -0.687 37.305 38.000 -0.015 0.000 1.058 17 I HN 0.388 nan 8.210 nan 0.000 0.410 18 G N 1.048 109.837 108.800 -0.019 0.000 2.418 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 18 G C 1.644 176.541 174.900 -0.004 0.000 1.158 18 G CA 0.514 45.614 45.100 0.001 0.000 0.771 18 G HN 0.218 nan 8.290 nan 0.000 0.545 19 L N 1.215 122.397 121.223 -0.068 0.000 2.017 19 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 19 L C 2.935 179.671 176.870 -0.222 0.000 1.073 19 L CA 2.350 57.084 54.840 -0.177 0.000 0.745 19 L CB -0.783 41.100 42.059 -0.294 0.000 0.894 19 L HN 0.177 nan 8.230 nan 0.000 0.432 20 S N -1.069 114.534 115.700 -0.161 0.000 2.356 20 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 20 S C 1.984 176.611 174.600 0.044 0.000 1.032 20 S CA 1.454 59.603 58.200 -0.085 0.000 1.005 20 S CB -0.501 62.664 63.200 -0.059 0.000 0.867 20 S HN 0.342 nan 8.310 nan 0.000 0.449 21 V N 1.797 121.740 119.914 0.047 0.000 2.343 21 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 21 V C 2.519 178.707 176.094 0.156 0.000 1.051 21 V CA 2.115 64.465 62.300 0.084 0.000 1.036 21 V CB -1.370 30.488 31.823 0.057 0.000 0.654 21 V HN 0.513 nan 8.190 nan 0.000 0.451 22 T N -0.115 114.556 114.554 0.194 0.000 2.674 22 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 22 T C 1.712 176.689 174.700 0.462 0.000 1.039 22 T CA 1.799 64.091 62.100 0.318 0.000 1.150 22 T CB -0.451 68.605 68.868 0.313 0.000 0.864 22 T HN 0.410 nan 8.240 nan 0.000 0.427 23 F N 0.890 120.888 119.950 0.080 0.000 2.126 23 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 23 F C 2.238 178.113 175.800 0.125 0.000 1.096 23 F CA 0.553 58.588 58.000 0.058 0.000 1.255 23 F CB -0.349 38.656 39.000 0.009 0.000 0.997 23 F HN 0.073 nan 8.300 nan 0.000 0.479 24 L N -0.204 121.199 121.223 0.300 0.000 2.141 24 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 24 L C 2.617 179.594 176.870 0.179 0.000 1.094 24 L CA 1.436 56.394 54.840 0.197 0.000 0.763 24 L CB -0.794 41.344 42.059 0.132 0.000 0.908 24 L HN 0.210 nan 8.230 nan 0.000 0.437 25 S N -0.742 115.080 115.700 0.203 0.000 2.423 25 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 25 S C 1.721 176.378 174.600 0.096 0.000 1.014 25 S CA 0.859 59.133 58.200 0.123 0.000 0.965 25 S CB -0.476 62.781 63.200 0.095 0.000 0.785 25 S HN 0.289 nan 8.310 nan 0.000 0.495 26 F N 1.261 121.228 119.950 0.029 0.000 2.262 26 F HA 0.406 4.933 4.527 -0.000 0.000 0.292 26 F C 2.092 177.902 175.800 0.017 0.000 1.081 26 F CA 0.427 58.429 58.000 0.002 0.000 1.355 26 F CB -0.223 38.746 39.000 -0.051 0.000 1.069 26 F HN 0.117 nan 8.300 nan 0.000 0.506 27 L N -0.654 120.711 121.223 0.236 0.000 2.131 27 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 27 L C 2.200 179.157 176.870 0.145 0.000 1.087 27 L CA 0.769 55.704 54.840 0.158 0.000 0.767 27 L CB -0.685 41.453 42.059 0.131 0.000 0.917 27 L HN 0.145 nan 8.230 nan 0.000 0.441 28 L N -0.101 121.202 121.223 0.133 0.000 1.976 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 28 L C 0.048 177.012 176.870 0.156 0.000 1.071 28 L CA 1.543 56.458 54.840 0.124 0.000 0.746 28 L CB -1.967 40.142 42.059 0.082 0.000 0.890 28 L HN 0.206 nan 8.230 nan 0.000 0.432 29 P HA -0.171 nan 4.420 nan 0.000 0.215 29 P C 1.509 178.947 177.300 0.231 0.000 1.157 29 P CA 1.830 65.004 63.100 0.125 0.000 0.868 29 P CB -0.029 31.691 31.700 0.035 0.000 0.788 30 A N -0.180 122.746 122.820 0.177 0.000 1.902 30 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 30 A C 2.517 180.233 177.584 0.220 0.000 1.181 30 A CA 2.141 54.288 52.037 0.183 0.000 0.623 30 A CB -1.941 17.143 19.000 0.140 0.000 0.818 30 A HN 0.279 nan 8.150 nan 0.000 0.443 31 G N -1.707 107.220 108.800 0.212 0.000 2.440 31 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 31 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 31 G C 1.392 176.464 174.900 0.286 0.000 1.154 31 G CA 1.100 46.325 45.100 0.208 0.000 0.767 31 G HN 0.680 nan 8.290 nan 0.000 0.552 32 W N 1.022 122.413 121.300 0.151 0.000 2.333 32 W HA -0.139 4.521 4.660 -0.000 0.000 0.316 32 W C 2.605 179.359 176.519 0.391 0.000 1.215 32 W CA 2.107 59.595 57.345 0.239 0.000 1.278 32 W CB -0.453 29.099 29.460 0.153 0.000 1.154 32 W HN 0.042 nan 8.180 nan 0.000 0.486 33 V N 0.666 120.903 119.914 0.539 0.000 2.287 33 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 33 V C 2.251 178.503 176.094 0.263 0.000 1.053 33 V CA 1.785 64.346 62.300 0.434 0.000 1.027 33 V CB -1.257 30.811 31.823 0.408 0.000 0.646 33 V HN 0.144 nan 8.190 nan 0.000 0.447 34 L N -1.147 120.195 121.223 0.198 0.000 2.083 34 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 34 L C 2.246 179.122 176.870 0.010 0.000 1.083 34 L CA 1.845 56.747 54.840 0.103 0.000 0.752 34 L CB -1.197 40.924 42.059 0.103 0.000 0.899 34 L HN 0.484 nan 8.230 nan 0.000 0.433 35 Y N -0.269 119.945 120.300 -0.143 0.000 2.200 35 Y HA -0.237 4.313 4.550 -0.000 0.000 0.290 35 Y C 2.043 177.606 175.900 -0.562 0.000 1.137 35 Y CA 1.701 59.606 58.100 -0.325 0.000 1.163 35 Y CB -0.130 38.111 38.460 -0.365 0.000 0.988 35 Y HN 0.336 nan 8.280 nan 0.000 0.518 36 H N -0.147 118.724 119.070 -0.332 0.000 2.555 36 H HA 0.111 4.667 4.556 -0.000 0.000 0.283 36 H C 1.884 176.620 175.328 -0.986 0.000 1.037 36 H CA 0.187 55.807 56.048 -0.713 0.000 1.169 36 H CB -0.103 29.044 29.762 -1.025 0.000 1.375 36 H HN 0.361 nan 8.280 nan 0.000 0.582 37 L N -0.060 120.893 121.223 -0.449 0.000 2.013 37 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 37 L C 1.589 178.310 176.870 -0.249 0.000 1.073 37 L CA 1.763 56.457 54.840 -0.244 0.000 0.753 37 L CB -0.115 41.900 42.059 -0.073 0.000 0.890 37 L HN 0.351 nan 8.230 nan 0.000 0.432 38 D N -0.616 119.621 120.400 -0.272 0.000 2.219 38 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 38 D C 1.728 177.917 176.300 -0.186 0.000 0.970 38 D CA 0.754 54.638 54.000 -0.192 0.000 0.851 38 D CB 0.080 40.764 40.800 -0.193 0.000 0.943 38 D HN 0.290 nan 8.370 nan 0.000 0.488 39 N N -0.985 117.531 118.700 -0.307 0.000 2.309 39 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 39 N C 1.051 176.499 175.510 -0.104 0.000 1.018 39 N CA 0.825 53.735 53.050 -0.233 0.000 0.876 39 N CB -0.195 38.114 38.487 -0.297 0.000 0.972 39 N HN 0.475 nan 8.380 nan 0.000 0.434 40 Y N 0.914 121.203 120.300 -0.018 0.000 2.262 40 Y HA 0.111 4.661 4.550 -0.000 0.000 0.295 40 Y C 2.072 177.968 175.900 -0.007 0.000 1.121 40 Y CA 0.081 58.176 58.100 -0.007 0.000 1.144 40 Y CB 0.012 38.470 38.460 -0.003 0.000 1.043 40 Y HN -0.127 nan 8.280 nan 0.000 0.528 41 K N 0.683 121.160 120.400 0.128 0.000 2.015 41 K HA -0.236 4.084 4.320 -0.000 0.000 0.220 41 K C 0.707 177.334 176.600 0.045 0.000 1.055 41 K CA 1.715 58.041 56.287 0.065 0.000 0.951 41 K CB -0.177 32.334 32.500 0.018 0.000 0.725 41 K HN -0.126 nan 8.250 nan 0.000 0.449 42 K N 0.840 121.254 120.400 0.024 0.000 2.530 42 K HA 0.288 4.608 4.320 -0.000 0.000 0.230 42 K C -1.615 174.998 176.600 0.023 0.000 1.002 42 K CA -0.174 56.124 56.287 0.019 0.000 1.014 42 K CB 1.439 33.940 32.500 0.003 0.000 1.286 42 K HN 0.070 nan 8.250 nan 0.000 0.480 43 S N 0.000 115.724 115.700 0.040 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.045 0.000 1.107 43 S CB 0.000 63.238 63.200 0.063 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517