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 3df4_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.540 122.948 120.400 0.013 0.000 2.320 2 K HA 0.030 4.350 4.320 0.000 0.000 0.273 2 K C -0.008 176.609 176.600 0.028 0.000 1.146 2 K CA 0.293 56.591 56.287 0.017 0.000 1.144 2 K CB 0.269 32.780 32.500 0.017 0.000 0.878 2 K HN 0.321 nan 8.250 nan 0.000 0.458 3 R N 1.423 121.943 120.500 0.034 0.000 2.919 3 R HA -0.034 4.306 4.340 0.000 0.000 0.284 3 R C 0.234 176.580 176.300 0.076 0.000 1.104 3 R CA 0.410 56.542 56.100 0.053 0.000 1.207 3 R CB 0.473 30.811 30.300 0.064 0.000 1.162 3 R HN 0.637 nan 8.270 nan 0.000 0.561 4 T N 1.616 116.228 114.554 0.096 0.000 3.465 4 T HA 0.396 4.746 4.350 0.000 0.000 0.323 4 T C -0.789 174.033 174.700 0.203 0.000 1.774 4 T CA -0.240 61.922 62.100 0.104 0.000 1.348 4 T CB -1.061 67.839 68.868 0.054 0.000 1.147 4 T HN 0.402 nan 8.240 nan 0.000 0.778 5 F N 2.891 122.842 119.950 0.002 0.000 3.075 5 F HA 0.193 4.720 4.527 0.000 0.000 0.327 5 F C -1.674 174.127 175.800 0.002 0.000 1.038 5 F CA -0.987 57.013 58.000 0.000 0.000 1.285 5 F CB 0.954 39.951 39.000 -0.005 0.000 1.570 5 F HN 0.140 nan 8.300 nan 0.000 0.762 6 Q N 7.291 127.255 119.800 0.273 0.000 2.674 6 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 6 Q C -2.325 173.697 176.000 0.035 0.000 1.011 6 Q CA -1.683 54.136 55.803 0.027 0.000 0.734 6 Q CB 1.491 30.259 28.738 0.050 0.000 1.201 6 Q HN 0.415 nan 8.270 nan 0.000 0.498 7 P HA 0.001 nan 4.420 nan 0.000 0.264 7 P C -0.352 176.954 177.300 0.010 0.000 1.183 7 P CA 0.254 63.325 63.100 -0.049 0.000 0.763 7 P CB 0.832 32.383 31.700 -0.247 0.000 0.807 8 S N 2.436 118.175 115.700 0.065 0.000 2.385 8 S HA 0.089 4.559 4.470 0.000 0.000 0.191 8 S C 0.675 175.313 174.600 0.063 0.000 1.196 8 S CA -0.620 57.611 58.200 0.051 0.000 1.178 8 S CB 0.229 63.464 63.200 0.057 0.000 1.258 8 S HN 0.265 nan 8.310 nan 0.000 0.430 9 V N 5.839 125.781 119.914 0.048 0.000 2.311 9 V HA -0.198 3.922 4.120 0.000 0.000 0.256 9 V C 2.053 178.181 176.094 0.057 0.000 1.077 9 V CA 2.671 65.002 62.300 0.052 0.000 1.067 9 V CB -0.503 31.340 31.823 0.034 0.000 0.659 9 V HN 0.860 nan 8.190 nan 0.000 0.451 10 L N -0.302 120.950 121.223 0.048 0.000 1.976 10 L HA -0.199 4.141 4.340 0.000 0.000 0.209 10 L C 2.562 179.466 176.870 0.057 0.000 1.071 10 L CA 2.659 57.526 54.840 0.045 0.000 0.746 10 L CB -1.069 41.011 42.059 0.034 0.000 0.890 10 L HN 0.400 nan 8.230 nan 0.000 0.432 11 K N -0.514 119.925 120.400 0.064 0.000 1.978 11 K HA -0.264 4.056 4.320 0.000 0.000 0.214 11 K C 2.114 178.781 176.600 0.113 0.000 1.049 11 K CA 1.962 58.295 56.287 0.077 0.000 0.939 11 K CB -0.363 32.189 32.500 0.087 0.000 0.721 11 K HN 0.271 nan 8.250 nan 0.000 0.441 12 R N 1.464 122.051 120.500 0.145 0.000 2.154 12 R HA -0.239 4.101 4.340 0.000 0.000 0.236 12 R C 1.808 178.225 176.300 0.195 0.000 1.121 12 R CA 2.479 58.699 56.100 0.200 0.000 0.915 12 R CB -0.538 29.845 30.300 0.138 0.000 0.856 12 R HN 0.305 nan 8.270 nan 0.000 0.431 13 N N -0.338 118.436 118.700 0.124 0.000 2.334 13 N HA -0.205 4.535 4.740 0.000 0.000 0.187 13 N C 1.543 177.108 175.510 0.090 0.000 1.016 13 N CA 1.343 54.456 53.050 0.105 0.000 0.879 13 N CB -0.048 38.485 38.487 0.077 0.000 0.965 13 N HN 0.417 nan 8.380 nan 0.000 0.438 14 R N -1.166 119.377 120.500 0.072 0.000 2.397 14 R HA 0.307 4.647 4.340 0.000 0.000 0.241 14 R C 0.899 177.191 176.300 -0.012 0.000 0.914 14 R CA 0.149 56.269 56.100 0.032 0.000 1.071 14 R CB 0.451 30.765 30.300 0.024 0.000 1.116 14 R HN -0.102 nan 8.270 nan 0.000 0.524 15 S N -0.106 115.586 115.700 -0.013 0.000 2.514 15 S HA 0.113 4.583 4.470 0.000 0.000 0.223 15 S C -0.001 174.274 174.600 -0.542 0.000 1.046 15 S CA 0.108 58.161 58.200 -0.245 0.000 0.914 15 S CB 0.275 63.350 63.200 -0.209 0.000 0.807 15 S HN 0.558 nan 8.310 nan 0.000 0.497 16 H N -0.163 118.917 119.070 0.017 0.000 3.124 16 H HA 0.394 4.950 4.556 0.000 0.000 0.250 16 H C 0.575 175.925 175.328 0.037 0.000 1.184 16 H CA -0.522 55.536 56.048 0.017 0.000 1.013 16 H CB -0.139 29.631 29.762 0.013 0.000 1.891 16 H HN 0.234 nan 8.280 nan 0.000 0.687 17 G N -0.101 108.777 108.800 0.130 0.000 2.432 17 G HA2 0.119 4.079 3.960 0.000 0.000 0.257 17 G HA3 0.119 4.079 3.960 0.000 0.000 0.257 17 G C 0.743 175.727 174.900 0.140 0.000 1.238 17 G CA -0.470 44.714 45.100 0.140 0.000 0.838 17 G HN 0.364 nan 8.290 nan 0.000 0.547 18 F N 2.316 122.285 119.950 0.032 0.000 2.141 18 F HA -0.207 4.320 4.527 0.000 0.000 0.300 18 F C 2.491 178.299 175.800 0.014 0.000 1.079 18 F CA 1.946 59.959 58.000 0.022 0.000 1.264 18 F CB 0.133 39.144 39.000 0.019 0.000 1.011 18 F HN 0.437 nan 8.300 nan 0.000 0.487 19 R N 1.108 121.718 120.500 0.184 0.000 2.126 19 R HA -0.142 4.198 4.340 0.000 0.000 0.224 19 R C 2.382 178.627 176.300 -0.091 0.000 1.128 19 R CA 1.801 57.935 56.100 0.057 0.000 0.895 19 R CB -1.508 28.866 30.300 0.123 0.000 0.817 19 R HN 0.375 nan 8.270 nan 0.000 0.435 20 A N 0.795 123.592 122.820 -0.039 0.000 2.186 20 A HA -0.156 4.164 4.320 0.000 0.000 0.219 20 A C 2.101 179.623 177.584 -0.103 0.000 1.159 20 A CA 1.446 53.446 52.037 -0.062 0.000 0.680 20 A CB -0.488 18.487 19.000 -0.042 0.000 0.787 20 A HN 0.398 nan 8.150 nan 0.000 0.467 21 R N -1.309 119.106 120.500 -0.141 0.000 2.313 21 R HA 0.156 4.496 4.340 0.000 0.000 0.199 21 R C 1.314 177.466 176.300 -0.246 0.000 0.958 21 R CA 0.563 56.564 56.100 -0.165 0.000 1.047 21 R CB -0.087 30.129 30.300 -0.140 0.000 0.955 21 R HN 0.390 nan 8.270 nan 0.000 0.481 22 M N -1.629 117.808 119.600 -0.270 0.000 2.449 22 M HA 0.236 4.716 4.480 0.000 0.000 0.262 22 M C 1.846 178.061 176.300 -0.142 0.000 1.152 22 M CA 0.495 55.641 55.300 -0.256 0.000 1.104 22 M CB 0.280 32.682 32.600 -0.330 0.000 1.416 22 M HN 0.233 nan 8.290 nan 0.000 0.519 23 A N 0.960 123.712 122.820 -0.113 0.000 1.908 23 A HA -0.098 4.222 4.320 0.000 0.000 0.218 23 A C 1.600 179.146 177.584 -0.064 0.000 1.181 23 A CA 2.145 54.138 52.037 -0.074 0.000 0.627 23 A CB -0.967 17.996 19.000 -0.061 0.000 0.818 23 A HN 0.533 nan 8.150 nan 0.000 0.445 24 T N -3.946 110.565 114.554 -0.071 0.000 2.849 24 T HA 0.457 4.807 4.350 0.000 0.000 0.276 24 T C 0.822 175.488 174.700 -0.056 0.000 0.971 24 T CA 0.213 62.279 62.100 -0.057 0.000 0.949 24 T CB 1.332 70.168 68.868 -0.054 0.000 1.093 24 T HN 0.206 nan 8.240 nan 0.000 0.545 25 K N 0.543 120.917 120.400 -0.044 0.000 2.063 25 K HA 0.103 4.423 4.320 0.000 0.000 0.204 25 K C 1.993 178.570 176.600 -0.039 0.000 1.039 25 K CA 1.531 57.794 56.287 -0.038 0.000 0.957 25 K CB -0.830 31.654 32.500 -0.028 0.000 0.764 25 K HN 0.683 nan 8.250 nan 0.000 0.447 26 N N 0.201 118.880 118.700 -0.034 0.000 2.223 26 N HA -0.069 4.671 4.740 0.000 0.000 0.185 26 N C 1.783 177.271 175.510 -0.037 0.000 1.016 26 N CA 1.316 54.348 53.050 -0.030 0.000 0.863 26 N CB -0.541 37.932 38.487 -0.024 0.000 0.983 26 N HN 0.414 nan 8.380 nan 0.000 0.429 27 G N 0.716 109.485 108.800 -0.050 0.000 2.440 27 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 27 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 27 G C 1.663 176.516 174.900 -0.078 0.000 1.154 27 G CA 0.707 45.768 45.100 -0.065 0.000 0.767 27 G HN 0.230 nan 8.290 nan 0.000 0.552 28 R N -0.216 120.235 120.500 -0.082 0.000 2.090 28 R HA 0.043 4.383 4.340 0.000 0.000 0.228 28 R C 2.597 178.871 176.300 -0.043 0.000 1.110 28 R CA 1.268 57.318 56.100 -0.082 0.000 0.973 28 R CB -0.232 30.023 30.300 -0.076 0.000 0.869 28 R HN 0.496 nan 8.270 nan 0.000 0.440 29 Q N -0.093 119.688 119.800 -0.033 0.000 2.437 29 Q HA -0.084 4.256 4.340 0.000 0.000 0.210 29 Q C 1.266 177.260 176.000 -0.011 0.000 0.972 29 Q CA 0.855 56.647 55.803 -0.018 0.000 0.903 29 Q CB 0.377 29.105 28.738 -0.016 0.000 0.967 29 Q HN 0.226 nan 8.270 nan 0.000 0.486 30 V N 0.287 120.191 119.914 -0.016 0.000 2.341 30 V HA -0.192 3.928 4.120 0.000 0.000 0.240 30 V C 2.176 178.275 176.094 0.009 0.000 1.035 30 V CA 1.068 63.365 62.300 -0.004 0.000 1.033 30 V CB -0.374 31.445 31.823 -0.007 0.000 0.678 30 V HN 0.378 nan 8.190 nan 0.000 0.464 31 L N 0.498 121.724 121.223 0.005 0.000 2.081 31 L HA -0.227 4.113 4.340 0.000 0.000 0.212 31 L C 2.633 179.530 176.870 0.046 0.000 1.080 31 L CA 1.823 56.689 54.840 0.043 0.000 0.754 31 L CB -0.831 41.252 42.059 0.039 0.000 0.893 31 L HN 0.400 nan 8.230 nan 0.000 0.433 32 A N -0.251 122.584 122.820 0.025 0.000 1.968 32 A HA -0.174 4.146 4.320 0.000 0.000 0.217 32 A C 2.355 179.951 177.584 0.020 0.000 1.169 32 A CA 1.219 53.270 52.037 0.024 0.000 0.638 32 A CB -0.384 18.624 19.000 0.013 0.000 0.812 32 A HN 0.239 nan 8.150 nan 0.000 0.446 33 R N -0.163 120.345 120.500 0.015 0.000 2.091 33 R HA -0.087 4.253 4.340 0.000 0.000 0.238 33 R C 2.341 178.652 176.300 0.017 0.000 1.136 33 R CA 1.959 58.066 56.100 0.013 0.000 0.959 33 R CB -0.234 30.072 30.300 0.009 0.000 0.856 33 R HN 0.561 nan 8.270 nan 0.000 0.437 34 R N -1.071 119.444 120.500 0.024 0.000 2.075 34 R HA 0.060 4.400 4.340 0.000 0.000 0.226 34 R C 2.351 178.668 176.300 0.029 0.000 1.114 34 R CA 1.063 57.179 56.100 0.027 0.000 0.972 34 R CB -0.214 30.108 30.300 0.037 0.000 0.869 34 R HN 0.088 nan 8.270 nan 0.000 0.437 35 R N 0.502 121.024 120.500 0.036 0.000 2.154 35 R HA -0.191 4.149 4.340 0.000 0.000 0.248 35 R C 2.171 178.485 176.300 0.024 0.000 1.155 35 R CA 1.704 57.825 56.100 0.035 0.000 0.979 35 R CB -0.260 30.066 30.300 0.043 0.000 0.869 35 R HN 0.247 nan 8.270 nan 0.000 0.452 36 A N 0.771 123.603 122.820 0.020 0.000 1.840 36 A HA -0.171 4.149 4.320 0.000 0.000 0.214 36 A C 1.957 179.548 177.584 0.013 0.000 1.198 36 A CA 1.449 53.495 52.037 0.015 0.000 0.608 36 A CB -0.407 18.600 19.000 0.012 0.000 0.839 36 A HN 0.150 nan 8.150 nan 0.000 0.443 37 K N -0.626 119.782 120.400 0.013 0.000 2.293 37 K HA -0.110 4.210 4.320 0.000 0.000 0.204 37 K C 0.964 177.571 176.600 0.011 0.000 1.045 37 K CA 1.485 57.778 56.287 0.011 0.000 0.933 37 K CB -0.668 31.839 32.500 0.012 0.000 0.736 37 K HN 1.191 nan 8.250 nan 0.000 0.463 38 G N 0.114 108.922 108.800 0.013 0.000 2.142 38 G HA2 -0.294 3.666 3.960 0.000 0.000 0.225 38 G HA3 -0.294 3.666 3.960 0.000 0.000 0.225 38 G C -0.440 174.467 174.900 0.013 0.000 1.015 38 G CA 0.149 45.256 45.100 0.012 0.000 0.716 38 G HN 0.331 nan 8.290 nan 0.000 0.508 39 R N 0.124 120.634 120.500 0.017 0.000 2.583 39 R HA 0.504 4.844 4.340 0.000 0.000 0.274 39 R C 1.693 178.002 176.300 0.015 0.000 0.998 39 R CA 1.288 57.398 56.100 0.017 0.000 1.081 39 R CB 0.401 30.715 30.300 0.025 0.000 0.940 39 R HN 0.647 nan 8.270 nan 0.000 0.413 40 A N 4.867 127.693 122.820 0.011 0.000 1.832 40 A HA 0.026 4.346 4.320 0.000 0.000 0.214 40 A C 0.365 177.953 177.584 0.007 0.000 1.242 40 A CA 0.817 52.858 52.037 0.007 0.000 0.603 40 A CB -0.120 18.883 19.000 0.005 0.000 0.902 40 A HN 0.637 nan 8.150 nan 0.000 0.455 41 R N 1.151 121.656 120.500 0.010 0.000 2.893 41 R HA 0.198 4.538 4.340 0.000 0.000 0.243 41 R C 0.696 177.012 176.300 0.026 0.000 1.481 41 R CA -0.474 55.633 56.100 0.011 0.000 1.250 41 R CB 0.161 30.467 30.300 0.011 0.000 1.213 41 R HN 0.421 nan 8.270 nan 0.000 0.609 42 L N 1.215 122.457 121.223 0.032 0.000 2.059 42 L HA -0.261 4.079 4.340 0.000 0.000 0.242 42 L C 0.888 177.810 176.870 0.086 0.000 1.107 42 L CA 2.376 57.256 54.840 0.066 0.000 0.836 42 L CB -0.666 41.446 42.059 0.088 0.000 0.933 42 L HN 0.624 nan 8.230 nan 0.000 0.446 43 T N -4.592 110.028 114.554 0.109 0.000 3.109 43 T HA 0.433 4.783 4.350 0.000 0.000 0.311 43 T C -0.059 174.706 174.700 0.108 0.000 1.011 43 T CA -0.435 61.736 62.100 0.118 0.000 1.026 43 T CB 1.698 70.667 68.868 0.168 0.000 1.047 43 T HN 0.095 nan 8.240 nan 0.000 0.448 44 V N 3.065 123.024 119.914 0.076 0.000 5.493 44 V HA -0.306 3.814 4.120 0.000 0.000 0.157 44 V C 2.302 178.436 176.094 0.066 0.000 0.732 44 V CA 1.228 63.567 62.300 0.064 0.000 0.552 44 V CB -3.001 28.868 31.823 0.076 0.000 0.166 44 V HN 1.227 nan 8.190 nan 0.000 0.368 45 S N -0.388 115.337 115.700 0.042 0.000 2.434 45 S HA -0.247 4.223 4.470 0.000 0.000 0.240 45 S C 0.835 175.448 174.600 0.022 0.000 1.052 45 S CA 1.944 60.154 58.200 0.016 0.000 1.198 45 S CB 0.016 63.212 63.200 -0.007 0.000 1.124 45 S HN 0.861 nan 8.310 nan 0.000 0.426 46 K N 0.000 120.412 120.400 0.020 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.300 56.287 0.022 0.000 0.838 46 K CB 0.000 32.507 32.500 0.011 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543