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 1w5c_1_L DATA FIRST_RESID 9 DATA SEQUENCE EPVSYPIFTV RWVAVHTLAV PTIFFLGAIA AMQFIQR 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.624 176.600 0.041 0.000 1.382 9 E CA 0.000 56.422 56.400 0.037 0.000 0.976 9 E CB 0.000 29.724 29.700 0.040 0.000 0.812 10 P HA 0.272 nan 4.420 nan 0.000 0.279 10 P C 1.020 178.335 177.300 0.025 0.000 1.282 10 P CA -0.132 62.989 63.100 0.034 0.000 0.788 10 P CB 1.072 32.794 31.700 0.038 0.000 1.139 11 V N -1.553 118.366 119.914 0.010 0.000 0.428 11 V HA -0.238 3.881 4.120 -0.002 0.000 0.092 11 V C 0.649 176.721 176.094 -0.036 0.000 2.604 11 V CA 2.226 64.518 62.300 -0.014 0.000 3.744 11 V CB -1.606 30.220 31.823 0.004 0.000 1.012 11 V HN 0.621 nan 8.190 nan 0.000 1.064 12 S N 0.611 116.329 115.700 0.030 0.000 3.065 12 S HA 0.402 4.871 4.470 -0.002 0.000 0.311 12 S C 0.071 174.774 174.600 0.172 0.000 1.204 12 S CA 0.463 58.735 58.200 0.120 0.000 1.040 12 S CB -0.374 62.898 63.200 0.120 0.000 1.436 12 S HN 0.662 nan 8.310 nan 0.000 0.532 13 Y N 0.085 120.377 120.300 -0.013 0.000 4.317 13 Y HA -0.297 4.253 4.550 -0.001 0.000 0.212 13 Y C -1.004 174.854 175.900 -0.069 0.000 1.080 13 Y CA 0.189 58.268 58.100 -0.035 0.000 1.735 13 Y CB -2.264 36.187 38.460 -0.015 0.000 1.567 13 Y HN 0.518 nan 8.280 nan 0.000 0.619 14 P HA 0.050 nan 4.420 nan 0.000 0.199 14 P C 1.254 178.180 177.300 -0.625 0.000 1.169 14 P CA 1.926 64.951 63.100 -0.126 0.000 0.900 14 P CB 0.101 31.780 31.700 -0.034 0.000 0.733 15 I N -6.483 113.689 120.570 -0.664 0.000 5.226 15 I HA -0.235 3.934 4.170 -0.002 0.000 0.296 15 I C 0.153 175.663 176.117 -1.012 0.000 1.747 15 I CA -0.009 60.756 61.300 -0.892 0.000 0.657 15 I CB -1.340 36.087 38.000 -0.955 0.000 3.410 15 I HN -0.067 nan 8.210 nan 0.000 0.757 16 F N 1.779 121.619 119.950 -0.184 0.000 2.641 16 F HA 0.216 4.742 4.527 -0.001 0.000 0.302 16 F C 1.635 177.400 175.800 -0.058 0.000 1.098 16 F CA 0.242 58.152 58.000 -0.150 0.000 1.318 16 F CB -0.290 38.654 39.000 -0.094 0.000 1.035 16 F HN 0.021 nan 8.300 nan 0.000 0.551 17 T N -2.226 112.327 114.554 -0.003 0.000 2.834 17 T HA 0.205 4.554 4.350 -0.002 0.000 0.298 17 T C 1.366 176.177 174.700 0.184 0.000 0.966 17 T CA -0.402 61.757 62.100 0.098 0.000 1.141 17 T CB 1.619 70.539 68.868 0.086 0.000 0.905 17 T HN 0.008 nan 8.240 nan 0.000 0.535 18 V N 3.488 123.497 119.914 0.157 0.000 2.287 18 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 18 V C 2.971 179.174 176.094 0.182 0.000 1.053 18 V CA 2.271 64.671 62.300 0.167 0.000 1.027 18 V CB -0.931 30.959 31.823 0.111 0.000 0.646 18 V HN 1.016 nan 8.190 nan 0.000 0.447 19 R N -1.166 119.422 120.500 0.146 0.000 2.153 19 R HA -0.308 4.031 4.340 -0.002 0.000 0.252 19 R C 2.138 178.546 176.300 0.180 0.000 1.158 19 R CA 2.716 58.891 56.100 0.124 0.000 0.975 19 R CB -0.508 29.853 30.300 0.101 0.000 0.871 19 R HN 0.703 nan 8.270 nan 0.000 0.450 20 W N 0.413 121.737 121.300 0.040 0.000 2.358 20 W HA -0.193 4.466 4.660 -0.001 0.000 0.303 20 W C 1.799 178.393 176.519 0.126 0.000 1.208 20 W CA 1.551 58.947 57.345 0.086 0.000 1.274 20 W CB -0.356 29.102 29.460 -0.002 0.000 1.138 20 W HN -0.116 nan 8.180 nan 0.000 0.515 21 V N 1.835 121.993 119.914 0.407 0.000 2.220 21 V HA -0.404 3.715 4.120 -0.002 0.000 0.250 21 V C 2.547 178.618 176.094 -0.037 0.000 1.056 21 V CA 2.804 65.218 62.300 0.188 0.000 1.016 21 V CB -1.964 29.999 31.823 0.234 0.000 0.639 21 V HN 0.387 nan 8.190 nan 0.000 0.446 22 A N -0.346 122.479 122.820 0.009 0.000 1.845 22 A HA -0.185 4.134 4.320 -0.002 0.000 0.215 22 A C 2.342 179.871 177.584 -0.092 0.000 1.195 22 A CA 2.151 54.169 52.037 -0.031 0.000 0.616 22 A CB -1.001 17.995 19.000 -0.007 0.000 0.832 22 A HN 0.337 nan 8.150 nan 0.000 0.443 23 V N -0.290 119.565 119.914 -0.097 0.000 2.495 23 V HA -0.374 3.745 4.120 -0.002 0.000 0.260 23 V C 2.269 178.154 176.094 -0.348 0.000 1.097 23 V CA 2.759 64.949 62.300 -0.183 0.000 1.105 23 V CB -1.113 30.614 31.823 -0.161 0.000 0.678 23 V HN 0.760 nan 8.190 nan 0.000 0.469 24 H N -0.548 118.268 119.070 -0.424 0.000 2.439 24 H HA 0.001 4.557 4.556 -0.001 0.000 0.299 24 H C 2.429 177.592 175.328 -0.275 0.000 1.033 24 H CA 1.355 57.137 56.048 -0.443 0.000 1.348 24 H CB -0.435 28.835 29.762 -0.820 0.000 1.449 24 H HN 0.571 nan 8.280 nan 0.000 0.544 25 T N -0.707 113.773 114.554 -0.123 0.000 2.918 25 T HA -0.148 4.201 4.350 -0.002 0.000 0.271 25 T C 1.791 176.461 174.700 -0.051 0.000 1.104 25 T CA 1.120 63.177 62.100 -0.072 0.000 1.114 25 T CB -0.281 68.556 68.868 -0.051 0.000 0.855 25 T HN 0.213 nan 8.240 nan 0.000 0.518 26 L N -0.217 120.961 121.223 -0.075 0.000 2.200 26 L HA 0.331 4.670 4.340 -0.002 0.000 0.200 26 L C 3.188 180.026 176.870 -0.054 0.000 1.072 26 L CA 0.677 55.481 54.840 -0.060 0.000 0.787 26 L CB -0.722 41.292 42.059 -0.076 0.000 0.957 26 L HN 0.327 nan 8.230 nan 0.000 0.459 27 A N 0.392 123.146 122.820 -0.110 0.000 1.827 27 A HA -0.194 4.125 4.320 -0.002 0.000 0.215 27 A C 2.232 179.804 177.584 -0.019 0.000 1.212 27 A CA 2.076 54.045 52.037 -0.113 0.000 0.624 27 A CB -1.121 17.715 19.000 -0.274 0.000 0.853 27 A HN 0.090 nan 8.150 nan 0.000 0.450 28 V N 0.924 120.833 119.914 -0.009 0.000 2.223 28 V HA -0.288 3.831 4.120 -0.002 0.000 0.253 28 V C 0.172 176.339 176.094 0.121 0.000 1.061 28 V CA 3.041 65.372 62.300 0.052 0.000 1.035 28 V CB -1.994 29.844 31.823 0.026 0.000 0.653 28 V HN 0.405 nan 8.190 nan 0.000 0.454 29 P HA -0.208 nan 4.420 nan 0.000 0.214 29 P C 1.880 179.500 177.300 0.533 0.000 1.172 29 P CA 2.602 65.875 63.100 0.288 0.000 0.925 29 P CB -0.342 31.504 31.700 0.243 0.000 0.793 30 T N -0.286 114.449 114.554 0.302 0.000 2.624 30 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 30 T C 1.689 176.558 174.700 0.282 0.000 1.041 30 T CA 1.502 63.750 62.100 0.247 0.000 1.159 30 T CB -0.956 67.956 68.868 0.074 0.000 0.863 30 T HN -0.041 nan 8.240 nan 0.000 0.434 31 I N 0.648 121.335 120.570 0.195 0.000 2.208 31 I HA -0.129 4.041 4.170 -0.002 0.000 0.245 31 I C 2.123 178.347 176.117 0.180 0.000 1.097 31 I CA 1.263 62.650 61.300 0.146 0.000 1.363 31 I CB -1.378 36.683 38.000 0.102 0.000 1.051 31 I HN 0.218 nan 8.210 nan 0.000 0.413 32 F N 1.232 121.224 119.950 0.070 0.000 2.161 32 F HA -0.260 4.266 4.527 -0.002 0.000 0.300 32 F C 2.172 177.914 175.800 -0.097 0.000 1.089 32 F CA 1.661 59.629 58.000 -0.055 0.000 1.282 32 F CB -0.272 38.630 39.000 -0.163 0.000 1.010 32 F HN -0.096 nan 8.300 nan 0.000 0.485 33 F N -1.004 119.020 119.950 0.123 0.000 2.188 33 F HA 0.009 4.535 4.527 -0.001 0.000 0.289 33 F C 2.026 177.806 175.800 -0.034 0.000 1.082 33 F CA 0.438 58.450 58.000 0.019 0.000 1.282 33 F CB -1.257 37.800 39.000 0.095 0.000 1.060 33 F HN -0.181 nan 8.300 nan 0.000 0.493 34 L N 0.678 122.038 121.223 0.228 0.000 2.230 34 L HA -0.221 4.118 4.340 -0.002 0.000 0.217 34 L C 2.125 179.025 176.870 0.049 0.000 1.090 34 L CA 2.072 56.977 54.840 0.108 0.000 0.771 34 L CB -1.194 40.916 42.059 0.084 0.000 0.892 34 L HN 0.226 nan 8.230 nan 0.000 0.438 35 G N -2.857 105.943 108.800 0.000 0.000 2.556 35 G HA2 0.054 4.013 3.960 -0.002 0.000 0.209 35 G HA3 0.054 4.013 3.960 -0.002 0.000 0.209 35 G C 1.587 176.432 174.900 -0.091 0.000 1.159 35 G CA 0.417 45.484 45.100 -0.056 0.000 0.828 35 G HN 0.507 nan 8.290 nan 0.000 0.553 36 A N 1.195 123.907 122.820 -0.181 0.000 1.915 36 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 36 A C 2.376 179.932 177.584 -0.047 0.000 1.198 36 A CA 1.756 53.673 52.037 -0.199 0.000 0.647 36 A CB -0.520 18.304 19.000 -0.294 0.000 0.825 36 A HN 0.390 nan 8.150 nan 0.000 0.456 37 I N -0.606 119.981 120.570 0.027 0.000 2.163 37 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 37 I C 2.905 179.058 176.117 0.059 0.000 1.081 37 I CA 1.045 62.379 61.300 0.057 0.000 1.353 37 I CB -0.493 37.552 38.000 0.076 0.000 1.054 37 I HN 0.356 nan 8.210 nan 0.000 0.407 38 A N 0.720 123.575 122.820 0.058 0.000 2.131 38 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 38 A C 2.388 180.066 177.584 0.157 0.000 1.158 38 A CA 1.803 53.901 52.037 0.101 0.000 0.665 38 A CB -0.594 18.453 19.000 0.079 0.000 0.795 38 A HN 0.489 nan 8.150 nan 0.000 0.460 39 A N -0.852 122.012 122.820 0.073 0.000 1.984 39 A HA 0.157 4.476 4.320 -0.002 0.000 0.214 39 A C 2.107 179.756 177.584 0.110 0.000 1.173 39 A CA 1.159 53.226 52.037 0.050 0.000 0.673 39 A CB -0.340 18.633 19.000 -0.045 0.000 0.830 39 A HN 0.510 nan 8.150 nan 0.000 0.453 40 M N -0.740 118.912 119.600 0.087 0.000 2.288 40 M HA -0.103 4.376 4.480 -0.002 0.000 0.266 40 M C 1.948 178.307 176.300 0.098 0.000 1.072 40 M CA 0.729 56.075 55.300 0.078 0.000 1.132 40 M CB -0.341 32.288 32.600 0.049 0.000 1.386 40 M HN 0.253 nan 8.290 nan 0.000 0.432 41 Q N 0.259 120.123 119.800 0.107 0.000 2.268 41 Q HA -0.145 4.194 4.340 -0.002 0.000 0.210 41 Q C 1.572 177.545 176.000 -0.045 0.000 0.988 41 Q CA 1.673 57.491 55.803 0.025 0.000 0.883 41 Q CB -0.639 28.106 28.738 0.011 0.000 0.911 41 Q HN 0.506 nan 8.270 nan 0.000 0.430 42 F N 0.092 120.035 119.950 -0.012 0.000 2.811 42 F HA 0.127 4.654 4.527 -0.001 0.000 0.301 42 F C 0.947 176.741 175.800 -0.010 0.000 1.151 42 F CA -0.209 57.784 58.000 -0.011 0.000 1.412 42 F CB 0.074 39.066 39.000 -0.014 0.000 1.113 42 F HN -0.074 nan 8.300 nan 0.000 0.579 43 I N 0.304 120.940 120.570 0.109 0.000 2.556 43 I HA -0.021 4.148 4.170 -0.002 0.000 0.284 43 I C 1.169 177.303 176.117 0.028 0.000 1.114 43 I CA 0.038 61.378 61.300 0.067 0.000 1.418 43 I CB 1.083 39.112 38.000 0.048 0.000 1.394 43 I HN 0.019 nan 8.210 nan 0.000 0.552 44 Q N 4.713 124.531 119.800 0.030 0.000 2.274 44 Q HA 0.277 4.616 4.340 -0.002 0.000 0.198 44 Q C 0.121 176.128 176.000 0.011 0.000 0.955 44 Q CA 1.198 57.010 55.803 0.014 0.000 0.859 44 Q CB 0.562 29.312 28.738 0.020 0.000 0.956 44 Q HN 0.557 nan 8.270 nan 0.000 0.516 45 R N 0.000 120.510 120.500 0.016 0.000 2.786 45 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 45 R CA 0.000 56.108 56.100 0.013 0.000 0.921 45 R CB 0.000 30.306 30.300 0.010 0.000 0.687 45 R HN 0.000 nan 8.270 nan 0.000 0.535