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 3i1t_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.774 123.177 120.400 0.005 0.000 2.405 2 K HA 0.015 4.335 4.320 -0.000 0.000 0.273 2 K C -0.480 176.127 176.600 0.013 0.000 1.116 2 K CA 0.369 56.658 56.287 0.003 0.000 1.155 2 K CB 0.349 32.848 32.500 -0.002 0.000 0.858 2 K HN 0.494 nan 8.250 nan 0.000 0.477 3 R N 1.612 122.124 120.500 0.021 0.000 2.577 3 R HA 0.028 4.368 4.340 -0.000 0.000 0.269 3 R C 1.228 177.563 176.300 0.059 0.000 1.084 3 R CA 0.282 56.408 56.100 0.044 0.000 1.163 3 R CB 0.721 31.060 30.300 0.064 0.000 1.100 3 R HN 0.795 nan 8.270 nan 0.000 0.547 4 T N -1.763 112.840 114.554 0.081 0.000 3.155 4 T HA -0.018 4.332 4.350 -0.000 0.000 0.264 4 T C 0.629 175.433 174.700 0.173 0.000 1.160 4 T CA 0.528 62.684 62.100 0.093 0.000 1.075 4 T CB -0.280 68.634 68.868 0.077 0.000 0.921 4 T HN 0.457 nan 8.240 nan 0.000 0.533 5 F N 2.004 121.947 119.950 -0.011 0.000 2.434 5 F HA 0.448 4.975 4.527 0.000 0.000 0.355 5 F C -0.843 174.949 175.800 -0.013 0.000 1.115 5 F CA -1.107 56.883 58.000 -0.015 0.000 1.010 5 F CB 1.220 40.209 39.000 -0.018 0.000 1.234 5 F HN -0.149 nan 8.300 nan 0.000 0.439 6 Q N 8.083 127.641 119.800 -0.404 0.000 2.558 6 Q HA 0.287 4.627 4.340 -0.000 0.000 0.252 6 Q C -2.361 173.340 176.000 -0.500 0.000 1.015 6 Q CA -1.850 53.703 55.803 -0.416 0.000 0.720 6 Q CB 1.485 30.116 28.738 -0.178 0.000 1.215 6 Q HN 0.518 nan 8.270 nan 0.000 0.500 7 P HA 0.025 nan 4.420 nan 0.000 0.265 7 P C -0.710 176.457 177.300 -0.221 0.000 1.187 7 P CA 0.187 62.982 63.100 -0.508 0.000 0.766 7 P CB 0.601 32.058 31.700 -0.405 0.000 0.820 8 S N 0.269 115.896 115.700 -0.120 0.000 2.333 8 S HA 0.066 4.536 4.470 -0.000 0.000 0.208 8 S C 0.346 174.937 174.600 -0.016 0.000 0.911 8 S CA -0.728 57.436 58.200 -0.059 0.000 1.075 8 S CB 0.300 63.469 63.200 -0.052 0.000 1.293 8 S HN 0.257 nan 8.310 nan 0.000 0.396 9 V N 3.510 123.421 119.914 -0.005 0.000 2.324 9 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 9 V C 2.019 178.129 176.094 0.026 0.000 1.060 9 V CA 2.408 64.719 62.300 0.018 0.000 1.042 9 V CB -0.487 31.347 31.823 0.018 0.000 0.650 9 V HN 0.875 nan 8.190 nan 0.000 0.450 10 L N -0.195 121.039 121.223 0.018 0.000 2.042 10 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 10 L C 2.567 179.457 176.870 0.033 0.000 1.076 10 L CA 2.669 57.522 54.840 0.023 0.000 0.749 10 L CB -0.349 41.719 42.059 0.014 0.000 0.893 10 L HN 0.412 nan 8.230 nan 0.000 0.432 11 K N -0.444 119.975 120.400 0.031 0.000 2.067 11 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 11 K C 2.354 178.997 176.600 0.072 0.000 1.048 11 K CA 0.659 56.972 56.287 0.044 0.000 0.954 11 K CB -0.247 32.273 32.500 0.032 0.000 0.737 11 K HN 0.101 nan 8.250 nan 0.000 0.444 12 R N 0.829 121.365 120.500 0.061 0.000 2.153 12 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 12 R C 1.968 178.333 176.300 0.107 0.000 1.158 12 R CA 2.091 58.235 56.100 0.074 0.000 0.975 12 R CB -0.400 29.940 30.300 0.066 0.000 0.871 12 R HN 0.345 nan 8.270 nan 0.000 0.450 13 N N 0.509 119.263 118.700 0.091 0.000 2.278 13 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 13 N C 1.777 177.347 175.510 0.100 0.000 1.023 13 N CA 0.875 53.984 53.050 0.098 0.000 0.862 13 N CB -0.165 38.365 38.487 0.073 0.000 1.003 13 N HN 0.227 nan 8.380 nan 0.000 0.431 14 R N -0.047 120.499 120.500 0.077 0.000 2.152 14 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 14 R C 0.758 177.088 176.300 0.050 0.000 1.117 14 R CA 1.024 57.157 56.100 0.055 0.000 0.981 14 R CB 0.047 30.371 30.300 0.041 0.000 0.870 14 R HN 0.083 nan 8.270 nan 0.000 0.451 15 S N -1.557 114.198 115.700 0.092 0.000 2.593 15 S HA 0.124 4.594 4.470 -0.000 0.000 0.236 15 S C -0.381 174.203 174.600 -0.026 0.000 0.991 15 S CA -0.293 57.937 58.200 0.050 0.000 0.963 15 S CB 0.495 63.751 63.200 0.093 0.000 0.865 15 S HN 0.405 nan 8.310 nan 0.000 0.488 16 H N -0.637 118.448 119.070 0.024 0.000 3.787 16 H HA 0.308 4.864 4.556 -0.000 0.000 0.262 16 H C 1.153 176.504 175.328 0.038 0.000 1.181 16 H CA 0.022 56.086 56.048 0.027 0.000 1.159 16 H CB 0.221 30.004 29.762 0.036 0.000 1.563 16 H HN 0.316 nan 8.280 nan 0.000 0.699 17 G N -0.507 108.372 108.800 0.132 0.000 2.667 17 G HA2 0.027 3.987 3.960 -0.000 0.000 0.250 17 G HA3 0.027 3.987 3.960 -0.000 0.000 0.250 17 G C 0.821 175.791 174.900 0.116 0.000 1.212 17 G CA -0.237 44.942 45.100 0.131 0.000 0.874 17 G HN 0.311 nan 8.290 nan 0.000 0.561 18 F N 0.526 120.493 119.950 0.028 0.000 2.043 18 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 18 F C 2.967 178.772 175.800 0.009 0.000 1.121 18 F CA 2.044 60.054 58.000 0.017 0.000 1.199 18 F CB 0.013 39.023 39.000 0.015 0.000 0.968 18 F HN 0.418 nan 8.300 nan 0.000 0.478 19 R N 0.163 120.667 120.500 0.007 0.000 2.133 19 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 19 R C 2.272 178.463 176.300 -0.181 0.000 1.151 19 R CA 1.415 57.450 56.100 -0.108 0.000 0.971 19 R CB -0.860 29.466 30.300 0.043 0.000 0.866 19 R HN 0.459 nan 8.270 nan 0.000 0.447 20 A N 0.404 123.154 122.820 -0.117 0.000 2.072 20 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 20 A C 2.034 179.524 177.584 -0.157 0.000 1.156 20 A CA 0.699 52.670 52.037 -0.110 0.000 0.701 20 A CB -0.171 18.790 19.000 -0.065 0.000 0.816 20 A HN 0.175 nan 8.150 nan 0.000 0.458 21 R N -0.814 119.561 120.500 -0.209 0.000 2.093 21 R HA 0.120 4.460 4.340 -0.000 0.000 0.224 21 R C 1.991 178.131 176.300 -0.267 0.000 1.101 21 R CA 1.346 57.323 56.100 -0.205 0.000 0.979 21 R CB -0.230 29.973 30.300 -0.163 0.000 0.877 21 R HN 0.484 nan 8.270 nan 0.000 0.441 22 M N -0.222 119.113 119.600 -0.443 0.000 2.595 22 M HA 0.182 4.662 4.480 -0.000 0.000 0.248 22 M C -0.015 176.147 176.300 -0.229 0.000 1.119 22 M CA 0.606 55.661 55.300 -0.408 0.000 1.079 22 M CB 0.428 32.606 32.600 -0.702 0.000 1.472 22 M HN 0.154 nan 8.290 nan 0.000 0.501 23 A N 1.114 123.820 122.820 -0.190 0.000 3.260 23 A HA 0.419 4.739 4.320 -0.000 0.000 0.268 23 A C -0.017 177.511 177.584 -0.093 0.000 1.491 23 A CA 0.000 51.967 52.037 -0.118 0.000 1.181 23 A CB -0.394 18.548 19.000 -0.097 0.000 1.137 23 A HN 0.411 nan 8.150 nan 0.000 0.642 24 T N -0.956 113.545 114.554 -0.089 0.000 4.063 24 T HA 0.104 4.454 4.350 -0.000 0.000 0.430 24 T C 0.065 174.730 174.700 -0.059 0.000 1.293 24 T CA -0.424 61.636 62.100 -0.068 0.000 1.109 24 T CB 0.575 69.401 68.868 -0.070 0.000 1.320 24 T HN 0.397 nan 8.240 nan 0.000 0.456 25 K N 3.214 123.588 120.400 -0.044 0.000 2.525 25 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 25 K C 1.455 178.038 176.600 -0.030 0.000 1.029 25 K CA 0.770 57.036 56.287 -0.034 0.000 1.029 25 K CB 0.037 32.521 32.500 -0.026 0.000 0.814 25 K HN 0.613 nan 8.250 nan 0.000 0.503 26 N N -1.422 117.258 118.700 -0.033 0.000 2.250 26 N HA 0.020 4.760 4.740 -0.000 0.000 0.190 26 N C 1.220 176.710 175.510 -0.033 0.000 1.116 26 N CA 0.092 53.126 53.050 -0.028 0.000 0.881 26 N CB 0.611 39.082 38.487 -0.026 0.000 1.006 26 N HN 0.203 nan 8.380 nan 0.000 0.491 27 G N 1.035 109.808 108.800 -0.045 0.000 2.763 27 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.205 27 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.205 27 G C 1.354 176.221 174.900 -0.055 0.000 1.137 27 G CA -0.063 45.006 45.100 -0.053 0.000 0.839 27 G HN 0.190 nan 8.290 nan 0.000 0.596 28 R N 0.605 121.063 120.500 -0.070 0.000 2.117 28 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 28 R C 2.171 178.452 176.300 -0.032 0.000 1.143 28 R CA 1.991 58.047 56.100 -0.072 0.000 0.968 28 R CB -0.650 29.599 30.300 -0.085 0.000 0.863 28 R HN 0.433 nan 8.270 nan 0.000 0.444 29 Q N 0.838 120.623 119.800 -0.026 0.000 2.522 29 Q HA -0.107 4.233 4.340 -0.000 0.000 0.216 29 Q C 1.585 177.582 176.000 -0.005 0.000 0.986 29 Q CA 1.251 57.047 55.803 -0.012 0.000 0.901 29 Q CB 0.143 28.873 28.738 -0.013 0.000 0.954 29 Q HN 0.409 nan 8.270 nan 0.000 0.502 30 V N 0.363 120.273 119.914 -0.007 0.000 2.591 30 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 30 V C 1.875 177.979 176.094 0.017 0.000 1.053 30 V CA 1.054 63.356 62.300 0.003 0.000 1.068 30 V CB -0.202 31.620 31.823 -0.001 0.000 0.689 30 V HN 0.383 nan 8.190 nan 0.000 0.462 31 L N 0.136 121.373 121.223 0.023 0.000 2.675 31 L HA 0.050 4.390 4.340 -0.000 0.000 0.238 31 L C 2.213 179.107 176.870 0.040 0.000 1.155 31 L CA 0.647 55.516 54.840 0.048 0.000 0.881 31 L CB -0.517 41.591 42.059 0.081 0.000 1.008 31 L HN 0.323 nan 8.230 nan 0.000 0.443 32 A N 0.315 123.150 122.820 0.025 0.000 1.901 32 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 32 A C 2.274 179.868 177.584 0.018 0.000 1.208 32 A CA 0.447 52.496 52.037 0.020 0.000 0.644 32 A CB -0.068 18.940 19.000 0.013 0.000 0.863 32 A HN 0.300 nan 8.150 nan 0.000 0.454 33 R N -0.374 120.135 120.500 0.015 0.000 2.236 33 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 33 R C 2.098 178.408 176.300 0.017 0.000 1.036 33 R CA 0.521 56.629 56.100 0.013 0.000 1.001 33 R CB -0.168 30.138 30.300 0.011 0.000 0.896 33 R HN 0.247 nan 8.270 nan 0.000 0.464 34 R N 0.800 121.314 120.500 0.023 0.000 2.066 34 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 34 R C 1.875 178.191 176.300 0.026 0.000 1.131 34 R CA 1.478 57.595 56.100 0.029 0.000 0.955 34 R CB -0.136 30.189 30.300 0.043 0.000 0.851 34 R HN 0.207 nan 8.270 nan 0.000 0.432 35 R N -0.241 120.276 120.500 0.028 0.000 2.240 35 R HA 0.125 4.465 4.340 -0.000 0.000 0.203 35 R C 1.912 178.222 176.300 0.016 0.000 1.011 35 R CA 0.641 56.755 56.100 0.023 0.000 1.007 35 R CB 0.067 30.384 30.300 0.028 0.000 0.911 35 R HN 0.125 nan 8.270 nan 0.000 0.468 36 A N 0.807 123.636 122.820 0.015 0.000 2.119 36 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 36 A C 1.660 179.250 177.584 0.009 0.000 1.153 36 A CA 1.046 53.089 52.037 0.011 0.000 0.692 36 A CB 0.041 19.047 19.000 0.010 0.000 0.799 36 A HN 0.102 nan 8.150 nan 0.000 0.458 37 K N -1.693 118.713 120.400 0.011 0.000 2.358 37 K HA 0.256 4.576 4.320 -0.000 0.000 0.197 37 K C 1.460 178.065 176.600 0.008 0.000 1.025 37 K CA 0.453 56.745 56.287 0.009 0.000 1.104 37 K CB 0.174 32.680 32.500 0.009 0.000 0.855 37 K HN 0.492 nan 8.250 nan 0.000 0.531 38 G N 2.292 111.098 108.800 0.010 0.000 5.059 38 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.336 38 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.336 38 G C -0.076 174.829 174.900 0.009 0.000 1.364 38 G CA 0.756 45.860 45.100 0.008 0.000 1.020 38 G HN 0.399 nan 8.290 nan 0.000 0.807 39 R N -0.636 119.869 120.500 0.007 0.000 1.558 39 R HA 0.102 4.442 4.340 -0.000 0.000 0.397 39 R C 1.345 177.648 176.300 0.004 0.000 1.289 39 R CA 1.739 57.843 56.100 0.007 0.000 1.129 39 R CB -1.127 29.181 30.300 0.013 0.000 3.317 39 R HN 2.160 nan 8.270 nan 0.000 0.487 40 A N 5.691 128.512 122.820 0.001 0.000 1.849 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 40 A C 0.629 178.211 177.584 -0.003 0.000 1.225 40 A CA 1.882 53.917 52.037 -0.003 0.000 0.653 40 A CB -0.235 18.763 19.000 -0.003 0.000 0.844 40 A HN 0.698 nan 8.150 nan 0.000 0.453 41 R N 0.040 120.540 120.500 -0.000 0.000 2.419 41 R HA 0.299 4.639 4.340 -0.000 0.000 0.305 41 R C 0.493 176.800 176.300 0.013 0.000 1.242 41 R CA -0.410 55.691 56.100 0.002 0.000 1.105 41 R CB 0.330 30.632 30.300 0.003 0.000 1.116 41 R HN 0.408 nan 8.270 nan 0.000 0.523 42 L N 1.638 122.870 121.223 0.014 0.000 2.265 42 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 42 L C 1.339 178.248 176.870 0.064 0.000 1.117 42 L CA 1.979 56.841 54.840 0.036 0.000 0.782 42 L CB 0.149 42.231 42.059 0.037 0.000 0.914 42 L HN 0.671 nan 8.230 nan 0.000 0.441 43 T N -2.737 111.856 114.554 0.065 0.000 3.647 43 T HA 0.031 4.381 4.350 -0.000 0.000 0.307 43 T C 0.272 175.020 174.700 0.080 0.000 0.877 43 T CA 0.460 62.617 62.100 0.096 0.000 0.914 43 T CB -0.623 68.348 68.868 0.171 0.000 1.203 43 T HN 0.324 nan 8.240 nan 0.000 0.702 44 V N 1.910 121.852 119.914 0.048 0.000 5.176 44 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 44 V C 0.889 177.015 176.094 0.053 0.000 0.665 44 V CA 1.513 63.836 62.300 0.037 0.000 0.654 44 V CB -3.317 28.523 31.823 0.028 0.000 0.440 44 V HN 0.785 nan 8.190 nan 0.000 0.806 45 S N -2.729 113.010 115.700 0.064 0.000 2.671 45 S HA 0.410 4.880 4.470 -0.000 0.000 0.220 45 S C 0.453 175.084 174.600 0.052 0.000 0.951 45 S CA 0.081 58.330 58.200 0.082 0.000 0.932 45 S CB 0.372 63.654 63.200 0.136 0.000 0.777 45 S HN 0.820 nan 8.310 nan 0.000 0.508 46 K N 0.000 120.418 120.400 0.031 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.298 56.287 0.018 0.000 0.838 46 K CB 0.000 32.501 32.500 0.001 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543