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 3i1s_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.172 176.117 0.092 0.000 1.063 3 I CA 0.000 61.382 61.300 0.136 0.000 1.566 3 I CB 0.000 38.171 38.000 0.285 0.000 1.214 4 K N 0.689 121.111 120.400 0.036 0.000 6.362 4 K HA -0.106 4.214 4.320 -0.000 0.000 0.680 4 K C -1.397 175.164 176.600 -0.065 0.000 2.319 4 K CA 0.642 56.927 56.287 -0.004 0.000 1.675 4 K CB -1.551 30.956 32.500 0.011 0.000 1.858 4 K HN 0.305 nan 8.250 nan 0.000 0.286 5 V N 4.279 124.158 119.914 -0.059 0.000 2.555 5 V HA 0.206 4.326 4.120 -0.000 0.000 0.283 5 V C 1.069 177.137 176.094 -0.042 0.000 1.020 5 V CA -0.800 61.453 62.300 -0.080 0.000 0.883 5 V CB 1.318 33.094 31.823 -0.078 0.000 1.030 5 V HN 0.813 nan 8.190 nan 0.000 0.448 6 R N 1.550 122.029 120.500 -0.036 0.000 2.051 6 R HA 0.243 4.583 4.340 -0.000 0.000 0.218 6 R C -0.121 176.176 176.300 -0.006 0.000 1.188 6 R CA 0.305 56.392 56.100 -0.023 0.000 0.992 6 R CB 0.116 30.405 30.300 -0.019 0.000 0.883 6 R HN 0.769 nan 8.270 nan 0.000 0.444 7 E N 1.811 122.033 120.200 0.037 0.000 2.912 7 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 7 E C -0.618 176.019 176.600 0.061 0.000 1.990 7 E CA -0.101 56.389 56.400 0.149 0.000 0.758 7 E CB -0.639 29.252 29.700 0.318 0.000 1.013 7 E HN 0.248 nan 8.360 nan 0.000 0.334 8 N N 1.890 120.623 118.700 0.054 0.000 2.245 8 N HA 0.037 4.777 4.740 -0.000 0.000 0.269 8 N C -0.267 175.188 175.510 -0.091 0.000 1.278 8 N CA 1.002 54.034 53.050 -0.031 0.000 0.920 8 N CB 0.440 38.933 38.487 0.009 0.000 1.012 8 N HN 0.447 nan 8.380 nan 0.000 0.467 9 E N -2.335 117.834 120.200 -0.052 0.000 9.227 9 E HA -0.154 4.196 4.350 -0.000 0.000 0.395 9 E C -2.610 173.849 176.600 -0.236 0.000 1.429 9 E CA 0.674 57.061 56.400 -0.022 0.000 2.482 9 E CB -1.185 28.649 29.700 0.224 0.000 1.056 9 E HN 0.589 nan 8.360 nan 0.000 0.417 10 P HA 0.515 nan 4.420 nan 0.000 0.297 10 P C -0.968 176.338 177.300 0.011 0.000 1.331 10 P CA -0.167 62.852 63.100 -0.134 0.000 0.803 10 P CB 0.011 31.699 31.700 -0.019 0.000 0.929 11 F N -0.552 119.391 119.950 -0.011 0.000 3.174 11 F HA 0.417 4.944 4.527 0.000 0.000 0.333 11 F C -1.712 174.081 175.800 -0.012 0.000 1.090 11 F CA -1.122 56.871 58.000 -0.011 0.000 0.853 11 F CB 0.343 39.335 39.000 -0.012 0.000 1.463 11 F HN 0.178 nan 8.300 nan 0.000 0.451 12 D N 0.845 121.450 120.400 0.341 0.000 3.256 12 D HA 0.314 4.954 4.640 -0.000 0.000 0.332 12 D C -1.778 174.630 176.300 0.181 0.000 1.327 12 D CA 0.037 54.151 54.000 0.189 0.000 0.735 12 D CB 1.391 42.234 40.800 0.070 0.000 1.280 12 D HN 0.722 nan 8.370 nan 0.000 0.572 13 V N 1.234 121.297 119.914 0.249 0.000 2.318 13 V HA 0.725 4.845 4.120 -0.000 0.000 0.271 13 V C 1.295 177.444 176.094 0.093 0.000 1.030 13 V CA 0.172 62.536 62.300 0.106 0.000 0.844 13 V CB 0.423 32.255 31.823 0.015 0.000 1.015 13 V HN 0.378 nan 8.190 nan 0.000 0.460 14 A N 6.814 129.669 122.820 0.059 0.000 1.908 14 A HA 0.031 4.351 4.320 -0.000 0.000 0.211 14 A C 1.184 178.785 177.584 0.028 0.000 1.225 14 A CA 1.883 53.945 52.037 0.042 0.000 0.689 14 A CB -0.987 18.030 19.000 0.027 0.000 0.843 14 A HN 2.373 nan 8.150 nan 0.000 0.472 15 L N -3.574 117.658 121.223 0.015 0.000 2.883 15 L HA -0.057 4.283 4.340 -0.000 0.000 0.559 15 L C -0.709 176.162 176.870 0.003 0.000 1.001 15 L CA 1.107 55.950 54.840 0.004 0.000 1.291 15 L CB -1.003 41.049 42.059 -0.011 0.000 1.557 15 L HN 0.664 nan 8.230 nan 0.000 0.761 16 R N 2.867 123.377 120.500 0.017 0.000 2.576 16 R HA 0.534 4.874 4.340 -0.000 0.000 0.283 16 R C 0.678 177.020 176.300 0.070 0.000 1.493 16 R CA -0.545 55.575 56.100 0.033 0.000 1.170 16 R CB 0.795 31.117 30.300 0.037 0.000 1.189 16 R HN 0.781 nan 8.270 nan 0.000 0.542 17 R N 1.772 122.331 120.500 0.098 0.000 2.062 17 R HA 0.196 4.536 4.340 -0.000 0.000 0.226 17 R C 1.168 177.604 176.300 0.227 0.000 1.125 17 R CA 1.446 57.631 56.100 0.141 0.000 0.966 17 R CB -0.460 29.931 30.300 0.152 0.000 0.861 17 R HN 0.536 nan 8.270 nan 0.000 0.433 18 F N 1.472 121.422 119.950 0.001 0.000 2.106 18 F HA -0.414 4.113 4.527 0.000 0.000 0.299 18 F C 2.105 177.905 175.800 -0.001 0.000 1.082 18 F CA 0.992 58.993 58.000 0.000 0.000 1.244 18 F CB -0.084 38.918 39.000 0.003 0.000 0.997 18 F HN -0.036 nan 8.300 nan 0.000 0.486 19 K N 0.381 120.895 120.400 0.189 0.000 2.001 19 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 19 K C 1.641 178.271 176.600 0.049 0.000 1.050 19 K CA 1.454 57.796 56.287 0.091 0.000 0.934 19 K CB -0.698 31.845 32.500 0.071 0.000 0.718 19 K HN 0.183 nan 8.250 nan 0.000 0.443 20 R N 0.222 120.754 120.500 0.053 0.000 2.346 20 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 20 R C 1.634 177.939 176.300 0.008 0.000 1.015 20 R CA 0.319 56.436 56.100 0.027 0.000 1.058 20 R CB -0.486 29.833 30.300 0.032 0.000 0.921 20 R HN 0.082 nan 8.270 nan 0.000 0.475 21 S N -1.285 114.411 115.700 -0.006 0.000 2.578 21 S HA 0.194 4.664 4.470 -0.000 0.000 0.228 21 S C 0.556 175.082 174.600 -0.123 0.000 1.022 21 S CA -0.381 57.778 58.200 -0.069 0.000 0.967 21 S CB 0.270 63.409 63.200 -0.101 0.000 0.914 21 S HN 0.368 nan 8.310 nan 0.000 0.515 22 C N -0.071 119.172 119.300 -0.094 0.000 4.239 22 C HA 0.445 4.905 4.460 -0.000 0.000 0.179 22 C C 1.513 176.471 174.990 -0.054 0.000 3.668 22 C CA -0.643 58.315 59.018 -0.100 0.000 1.689 22 C CB -0.397 27.257 27.740 -0.143 0.000 4.158 22 C HN 0.476 nan 8.230 nan 0.000 0.461 23 E N 1.353 121.529 120.200 -0.040 0.000 2.010 23 E HA -0.068 4.282 4.350 -0.000 0.000 0.246 23 E C 0.450 177.042 176.600 -0.013 0.000 0.885 23 E CA 1.649 58.035 56.400 -0.024 0.000 1.195 23 E CB -0.236 29.457 29.700 -0.011 0.000 0.821 23 E HN 0.472 nan 8.360 nan 0.000 0.605 24 K N -0.971 119.429 120.400 0.001 0.000 1.782 24 K HA -0.329 3.991 4.320 -0.000 0.000 0.503 24 K C 0.679 177.278 176.600 -0.002 0.000 1.802 24 K CA 1.486 57.776 56.287 0.006 0.000 0.860 24 K CB -1.391 31.116 32.500 0.012 0.000 1.373 24 K HN 0.423 nan 8.250 nan 0.000 0.711 25 A N 0.481 123.301 122.820 -0.000 0.000 2.084 25 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 25 A C 2.187 179.762 177.584 -0.014 0.000 1.161 25 A CA 2.821 54.855 52.037 -0.004 0.000 0.653 25 A CB -1.409 17.591 19.000 0.001 0.000 0.802 25 A HN 1.112 nan 8.150 nan 0.000 0.457 26 G N -0.325 108.465 108.800 -0.017 0.000 2.976 26 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.211 26 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.211 26 G C 1.074 175.950 174.900 -0.040 0.000 1.319 26 G CA 1.672 46.755 45.100 -0.029 0.000 0.773 26 G HN 0.663 nan 8.290 nan 0.000 0.769 27 V N 1.413 121.302 119.914 -0.042 0.000 3.415 27 V HA 0.271 4.391 4.120 -0.000 0.000 0.325 27 V C 1.685 177.752 176.094 -0.044 0.000 1.313 27 V CA 0.792 63.060 62.300 -0.053 0.000 1.228 27 V CB -0.019 31.772 31.823 -0.054 0.000 1.131 27 V HN 0.452 nan 8.190 nan 0.000 0.433 28 L N 0.670 121.873 121.223 -0.032 0.000 2.379 28 L HA 0.366 4.706 4.340 -0.000 0.000 0.190 28 L C 2.437 179.296 176.870 -0.018 0.000 1.111 28 L CA 1.591 56.419 54.840 -0.021 0.000 0.820 28 L CB -0.345 41.708 42.059 -0.010 0.000 1.046 28 L HN 0.154 nan 8.230 nan 0.000 0.485 29 A N -0.383 122.429 122.820 -0.013 0.000 1.972 29 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 29 A C 2.088 179.663 177.584 -0.016 0.000 1.169 29 A CA 1.814 53.849 52.037 -0.003 0.000 0.635 29 A CB -0.741 18.261 19.000 0.003 0.000 0.810 29 A HN 0.649 nan 8.150 nan 0.000 0.446 30 E N -0.217 119.952 120.200 -0.052 0.000 2.033 30 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 30 E C 1.845 178.368 176.600 -0.128 0.000 1.011 30 E CA 1.831 58.161 56.400 -0.117 0.000 0.815 30 E CB -0.281 29.340 29.700 -0.132 0.000 0.755 30 E HN 0.441 nan 8.360 nan 0.000 0.451 31 V N 0.205 120.069 119.914 -0.082 0.000 2.277 31 V HA -0.239 3.881 4.120 -0.000 0.000 0.203 31 V C 1.960 178.053 176.094 -0.000 0.000 0.984 31 V CA 1.200 63.469 62.300 -0.052 0.000 1.076 31 V CB -0.685 31.115 31.823 -0.037 0.000 0.681 31 V HN 0.457 nan 8.190 nan 0.000 0.468 32 R N 0.252 120.758 120.500 0.009 0.000 3.738 32 R HA -0.293 4.047 4.340 -0.000 0.000 0.392 32 R C 1.063 177.394 176.300 0.052 0.000 0.449 32 R CA 2.468 58.584 56.100 0.027 0.000 0.983 32 R CB -1.218 29.100 30.300 0.030 0.000 0.754 32 R HN 0.570 nan 8.270 nan 0.000 0.469 33 R N 1.791 122.342 120.500 0.086 0.000 2.312 33 R HA 0.242 4.582 4.340 -0.000 0.000 0.311 33 R C -0.108 176.308 176.300 0.194 0.000 1.004 33 R CA 0.060 56.227 56.100 0.111 0.000 0.902 33 R CB 0.702 31.059 30.300 0.096 0.000 1.073 33 R HN 0.499 nan 8.270 nan 0.000 0.457 34 R N 2.016 122.599 120.500 0.138 0.000 3.090 34 R HA -0.282 4.058 4.340 -0.000 0.000 0.623 34 R C -0.594 175.873 176.300 0.278 0.000 0.950 34 R CA 1.024 57.209 56.100 0.142 0.000 1.854 34 R CB 0.015 30.340 30.300 0.043 0.000 1.842 34 R HN 0.836 nan 8.270 nan 0.000 0.606 35 E N 0.721 121.040 120.200 0.197 0.000 2.455 35 E HA 0.100 4.450 4.350 -0.000 0.000 0.259 35 E C 0.024 176.861 176.600 0.395 0.000 1.245 35 E CA 1.220 57.776 56.400 0.259 0.000 1.013 35 E CB 0.261 30.058 29.700 0.161 0.000 0.978 35 E HN 0.369 nan 8.360 nan 0.000 0.479 36 F N -0.951 119.023 119.950 0.039 0.000 1.832 36 F HA 0.149 4.676 4.527 -0.000 0.000 0.236 36 F C 0.618 176.506 175.800 0.146 0.000 1.180 36 F CA 0.170 58.205 58.000 0.058 0.000 1.297 36 F CB -0.038 38.973 39.000 0.019 0.000 1.748 36 F HN 0.637 nan 8.300 nan 0.000 0.453 37 Y N 0.506 120.936 120.300 0.217 0.000 2.765 37 Y HA -0.415 4.135 4.550 -0.000 0.000 0.475 37 Y C 0.668 176.620 175.900 0.088 0.000 1.140 37 Y CA 1.806 59.971 58.100 0.108 0.000 2.801 37 Y CB -0.690 37.810 38.460 0.067 0.000 1.100 37 Y HN 0.082 nan 8.280 nan 0.000 0.598 38 E N 0.422 120.800 120.200 0.296 0.000 3.575 38 E HA 0.154 4.504 4.350 -0.000 0.000 0.201 38 E C 0.392 177.058 176.600 0.111 0.000 0.999 38 E CA 0.283 56.783 56.400 0.167 0.000 1.315 38 E CB 1.058 30.822 29.700 0.106 0.000 1.146 38 E HN 0.528 nan 8.360 nan 0.000 0.453 39 K N 0.815 121.296 120.400 0.134 0.000 2.399 39 K HA 0.140 4.460 4.320 -0.000 0.000 0.196 39 K C -1.150 175.543 176.600 0.155 0.000 1.117 39 K CA 0.076 56.410 56.287 0.078 0.000 0.965 39 K CB 0.278 32.751 32.500 -0.044 0.000 0.983 39 K HN -0.027 nan 8.250 nan 0.000 0.531 40 P HA 0.063 nan 4.420 nan 0.000 0.239 40 P C 0.767 178.144 177.300 0.128 0.000 1.188 40 P CA 0.765 64.016 63.100 0.253 0.000 0.794 40 P CB 0.446 32.301 31.700 0.258 0.000 0.937 41 T N 1.046 115.669 114.554 0.113 0.000 2.580 41 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 41 T C 2.040 176.776 174.700 0.060 0.000 1.063 41 T CA 3.057 65.203 62.100 0.076 0.000 1.170 41 T CB -1.380 67.532 68.868 0.074 0.000 0.863 41 T HN 0.349 nan 8.240 nan 0.000 0.418 42 T N 0.468 115.056 114.554 0.058 0.000 2.833 42 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 42 T C 1.814 176.542 174.700 0.047 0.000 1.054 42 T CA 1.740 63.866 62.100 0.043 0.000 1.135 42 T CB -0.342 68.547 68.868 0.034 0.000 0.869 42 T HN 0.316 nan 8.240 nan 0.000 0.466 43 E N 1.651 121.892 120.200 0.068 0.000 2.033 43 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 43 E C 2.367 178.999 176.600 0.053 0.000 1.011 43 E CA 1.517 57.961 56.400 0.073 0.000 0.815 43 E CB -0.339 29.436 29.700 0.125 0.000 0.755 43 E HN 0.508 nan 8.360 nan 0.000 0.451 44 R N -0.019 120.510 120.500 0.048 0.000 2.275 44 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 44 R C 1.829 178.143 176.300 0.023 0.000 0.989 44 R CA 1.080 57.198 56.100 0.029 0.000 1.016 44 R CB -0.017 30.294 30.300 0.019 0.000 0.918 44 R HN 0.059 nan 8.270 nan 0.000 0.473 45 K N -0.745 119.671 120.400 0.027 0.000 2.361 45 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 45 K C 1.262 177.874 176.600 0.019 0.000 1.039 45 K CA 0.288 56.587 56.287 0.021 0.000 1.001 45 K CB 0.329 32.843 32.500 0.023 0.000 0.795 45 K HN -0.029 nan 8.250 nan 0.000 0.495 46 R N -0.357 120.156 120.500 0.022 0.000 2.246 46 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 46 R C 1.613 177.923 176.300 0.016 0.000 0.984 46 R CA 0.670 56.781 56.100 0.018 0.000 1.015 46 R CB 0.185 30.497 30.300 0.020 0.000 0.930 46 R HN 0.124 nan 8.270 nan 0.000 0.475 47 A N 1.398 124.229 122.820 0.018 0.000 2.209 47 A HA -0.100 4.220 4.320 -0.000 0.000 0.212 47 A C 2.093 179.683 177.584 0.011 0.000 1.158 47 A CA 0.793 52.838 52.037 0.015 0.000 0.742 47 A CB -0.243 18.766 19.000 0.016 0.000 0.790 47 A HN 0.202 nan 8.150 nan 0.000 0.472 48 K N 0.345 120.751 120.400 0.011 0.000 2.007 48 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 48 K C 2.025 178.629 176.600 0.007 0.000 1.047 48 K CA 1.199 57.491 56.287 0.008 0.000 0.937 48 K CB -0.459 32.046 32.500 0.008 0.000 0.718 48 K HN 0.257 nan 8.250 nan 0.000 0.438 49 A N 0.936 123.761 122.820 0.008 0.000 2.093 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 49 A C 2.016 179.604 177.584 0.006 0.000 1.162 49 A CA 2.253 54.294 52.037 0.007 0.000 0.655 49 A CB -0.515 18.490 19.000 0.008 0.000 0.805 49 A HN 0.501 nan 8.150 nan 0.000 0.461 50 S N -0.297 115.407 115.700 0.007 0.000 2.355 50 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 50 S C 2.028 176.631 174.600 0.004 0.000 1.037 50 S CA 0.577 58.781 58.200 0.006 0.000 0.955 50 S CB -0.499 62.706 63.200 0.007 0.000 0.877 50 S HN 0.819 nan 8.310 nan 0.000 0.488 51 A N 1.211 124.033 122.820 0.004 0.000 2.258 51 A HA 0.206 4.526 4.320 -0.000 0.000 0.206 51 A C 1.806 179.391 177.584 0.002 0.000 1.222 51 A CA 0.188 52.227 52.037 0.003 0.000 0.822 51 A CB -0.741 18.260 19.000 0.002 0.000 0.804 51 A HN 0.306 nan 8.150 nan 0.000 0.483 52 V N -0.996 118.919 119.914 0.003 0.000 2.667 52 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 52 V C 1.312 177.407 176.094 0.002 0.000 1.065 52 V CA 1.727 64.029 62.300 0.003 0.000 1.083 52 V CB -0.484 31.341 31.823 0.003 0.000 0.692 52 V HN 0.544 nan 8.190 nan 0.000 0.468 53 K N 0.000 120.401 120.400 0.002 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.002 0.000 0.838 53 K CB 0.000 32.501 32.500 0.002 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543