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_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.537 176.600 -0.106 0.000 1.382 19 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 19 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 20 I N 1.137 121.645 120.570 -0.104 0.000 2.830 20 I HA 0.025 4.195 4.170 0.000 0.000 0.263 20 I C -0.719 175.330 176.117 -0.113 0.000 1.230 20 I CA 1.359 62.596 61.300 -0.106 0.000 1.480 20 I CB 0.216 38.161 38.000 -0.091 0.000 1.095 20 I HN -0.012 nan 8.210 nan 0.000 0.455 21 D N -2.088 118.236 120.400 -0.127 0.000 2.836 21 D HA 0.079 4.719 4.640 0.000 0.000 0.215 21 D C -0.016 176.168 176.300 -0.195 0.000 1.255 21 D CA -0.383 53.468 54.000 -0.248 0.000 0.822 21 D CB 1.124 41.724 40.800 -0.333 0.000 1.656 21 D HN 0.011 nan 8.370 nan 0.000 0.511 22 Y N 1.874 122.173 120.300 -0.001 0.000 2.181 22 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 22 Y C 1.946 177.854 175.900 0.013 0.000 1.146 22 Y CA 1.231 59.334 58.100 0.006 0.000 1.164 22 Y CB -0.646 37.822 38.460 0.012 0.000 0.982 22 Y HN 0.240 nan 8.280 nan 0.000 0.515 23 K N 0.126 120.309 120.400 -0.363 0.000 2.360 23 K HA -0.193 4.127 4.320 0.000 0.000 0.201 23 K C 0.556 177.129 176.600 -0.045 0.000 1.046 23 K CA 1.485 57.715 56.287 -0.094 0.000 0.940 23 K CB -0.442 31.899 32.500 -0.266 0.000 0.748 23 K HN 0.248 nan 8.250 nan 0.000 0.465 24 D N 2.671 123.026 120.400 -0.076 0.000 2.948 24 D HA -0.026 4.614 4.640 0.000 0.000 0.241 24 D C 1.284 177.602 176.300 0.030 0.000 1.198 24 D CA -0.278 53.710 54.000 -0.020 0.000 0.926 24 D CB -0.422 40.362 40.800 -0.026 0.000 1.151 24 D HN 0.472 nan 8.370 nan 0.000 0.441 25 I N -2.739 117.861 120.570 0.050 0.000 2.761 25 I HA -0.237 3.933 4.170 0.000 0.000 0.266 25 I C 1.630 177.781 176.117 0.058 0.000 1.239 25 I CA 1.037 62.379 61.300 0.070 0.000 1.451 25 I CB -0.297 37.747 38.000 0.075 0.000 1.096 25 I HN 0.060 nan 8.210 nan 0.000 0.465 26 A N 1.658 124.505 122.820 0.045 0.000 2.016 26 A HA -0.049 4.271 4.320 0.000 0.000 0.217 26 A C 2.346 179.957 177.584 0.045 0.000 1.162 26 A CA 1.619 53.678 52.037 0.036 0.000 0.662 26 A CB -0.760 18.254 19.000 0.025 0.000 0.812 26 A HN 0.642 nan 8.150 nan 0.000 0.450 27 T N -2.795 111.803 114.554 0.074 0.000 3.039 27 T HA 0.143 4.493 4.350 0.000 0.000 0.250 27 T C 1.534 176.367 174.700 0.220 0.000 1.052 27 T CA 0.662 62.836 62.100 0.123 0.000 1.125 27 T CB -0.302 68.655 68.868 0.148 0.000 0.908 27 T HN 0.092 nan 8.240 nan 0.000 0.473 28 L N 1.892 123.227 121.223 0.186 0.000 2.141 28 L HA 0.067 4.407 4.340 0.000 0.000 0.209 28 L C 2.327 179.303 176.870 0.176 0.000 1.094 28 L CA 1.330 56.300 54.840 0.216 0.000 0.763 28 L CB -0.676 41.457 42.059 0.123 0.000 0.908 28 L HN 0.363 nan 8.230 nan 0.000 0.437 29 K N -1.171 119.286 120.400 0.095 0.000 2.574 29 K HA -0.109 4.211 4.320 0.000 0.000 0.193 29 K C 1.585 178.185 176.600 0.001 0.000 1.035 29 K CA 1.084 57.398 56.287 0.045 0.000 0.982 29 K CB -0.590 31.926 32.500 0.027 0.000 0.795 29 K HN 0.155 nan 8.250 nan 0.000 0.491 30 N N 0.213 118.892 118.700 -0.035 0.000 2.290 30 N HA -0.086 4.654 4.740 0.000 0.000 0.179 30 N C 0.102 175.433 175.510 -0.299 0.000 1.016 30 N CA 0.744 53.652 53.050 -0.237 0.000 0.871 30 N CB 0.078 38.298 38.487 -0.444 0.000 0.987 30 N HN 0.362 nan 8.380 nan 0.000 0.431 31 Y N 0.222 120.526 120.300 0.007 0.000 2.683 31 Y HA 0.318 4.868 4.550 0.000 0.000 0.297 31 Y C -0.470 175.429 175.900 -0.002 0.000 1.147 31 Y CA -0.811 57.292 58.100 0.005 0.000 1.274 31 Y CB -0.287 38.180 38.460 0.011 0.000 1.143 31 Y HN 0.039 nan 8.280 nan 0.000 0.527 32 I N -2.629 117.993 120.570 0.087 0.000 2.545 32 I HA 0.559 4.729 4.170 0.000 0.000 0.292 32 I C 0.283 176.412 176.117 0.021 0.000 1.040 32 I CA -1.362 59.968 61.300 0.051 0.000 1.068 32 I CB 1.208 39.230 38.000 0.036 0.000 1.251 32 I HN -0.011 nan 8.210 nan 0.000 0.424 33 T N 0.627 115.191 114.554 0.017 0.000 2.855 33 T HA 0.136 4.486 4.350 0.000 0.000 0.314 33 T C 0.694 175.397 174.700 0.005 0.000 1.077 33 T CA -0.310 61.795 62.100 0.008 0.000 1.095 33 T CB 0.544 69.417 68.868 0.009 0.000 0.987 33 T HN 0.673 nan 8.240 nan 0.000 0.546 34 E N 0.731 120.931 120.200 0.001 0.000 2.505 34 E HA -0.012 4.338 4.350 0.000 0.000 0.197 34 E C 1.561 178.163 176.600 0.003 0.000 1.111 34 E CA 0.410 56.810 56.400 0.000 0.000 0.887 34 E CB -0.233 29.465 29.700 -0.004 0.000 0.913 34 E HN 0.838 nan 8.360 nan 0.000 0.517 35 S N -2.374 113.330 115.700 0.007 0.000 2.540 35 S HA 0.341 4.811 4.470 0.000 0.000 0.222 35 S C 1.507 176.117 174.600 0.016 0.000 1.008 35 S CA 0.258 58.465 58.200 0.011 0.000 0.939 35 S CB 1.116 64.323 63.200 0.011 0.000 0.865 35 S HN 0.235 nan 8.310 nan 0.000 0.499 36 G N 1.331 110.138 108.800 0.011 0.000 2.253 36 G HA2 -0.206 3.754 3.960 0.000 0.000 0.209 36 G HA3 -0.206 3.754 3.960 0.000 0.000 0.209 36 G C 0.002 174.896 174.900 -0.010 0.000 0.997 36 G CA -0.284 44.821 45.100 0.008 0.000 0.640 36 G HN 0.512 nan 8.290 nan 0.000 0.496 37 K N 0.273 120.671 120.400 -0.004 0.000 2.180 37 K HA 0.575 4.895 4.320 0.000 0.000 0.251 37 K C 0.343 176.941 176.600 -0.004 0.000 1.014 37 K CA -0.236 56.045 56.287 -0.011 0.000 0.913 37 K CB 0.933 33.432 32.500 -0.001 0.000 1.008 37 K HN 0.238 nan 8.250 nan 0.000 0.490 38 I N 2.819 123.385 120.570 -0.007 0.000 2.291 38 I HA 0.051 4.221 4.170 0.000 0.000 0.292 38 I C -0.157 175.976 176.117 0.028 0.000 1.064 38 I CA -0.863 60.444 61.300 0.012 0.000 1.269 38 I CB 0.697 38.694 38.000 -0.006 0.000 1.418 38 I HN 0.233 nan 8.210 nan 0.000 0.485 39 V N 6.955 126.899 119.914 0.052 0.000 2.872 39 V HA 0.099 4.219 4.120 0.000 0.000 0.307 39 V C -1.916 174.211 176.094 0.056 0.000 1.072 39 V CA -1.415 60.916 62.300 0.051 0.000 1.148 39 V CB -0.532 31.327 31.823 0.059 0.000 0.954 39 V HN 0.551 nan 8.190 nan 0.000 0.490 40 P HA 0.051 nan 4.420 nan 0.000 0.269 40 P C 0.922 178.249 177.300 0.044 0.000 1.211 40 P CA 0.318 63.438 63.100 0.033 0.000 0.781 40 P CB 0.380 32.095 31.700 0.024 0.000 0.877 41 S N 1.600 117.319 115.700 0.031 0.000 2.461 41 S HA -0.131 4.339 4.470 0.000 0.000 0.228 41 S C 1.599 176.218 174.600 0.031 0.000 1.005 41 S CA 0.336 58.554 58.200 0.031 0.000 0.942 41 S CB -0.596 62.612 63.200 0.014 0.000 0.776 41 S HN 0.478 nan 8.310 nan 0.000 0.514 42 R N 1.516 122.030 120.500 0.024 0.000 2.062 42 R HA -0.018 4.322 4.340 0.000 0.000 0.231 42 R C 1.978 178.292 176.300 0.024 0.000 1.136 42 R CA 1.413 57.525 56.100 0.019 0.000 0.948 42 R CB -1.019 29.289 30.300 0.014 0.000 0.845 42 R HN 0.329 nan 8.270 nan 0.000 0.430 43 I N 2.763 123.350 120.570 0.028 0.000 2.052 43 I HA -0.277 3.893 4.170 0.000 0.000 0.235 43 I C 2.948 179.089 176.117 0.039 0.000 1.046 43 I CA 2.438 63.755 61.300 0.028 0.000 1.308 43 I CB -1.994 36.024 38.000 0.029 0.000 1.031 43 I HN 0.455 nan 8.210 nan 0.000 0.395 44 T N -0.466 114.128 114.554 0.068 0.000 2.778 44 T HA -0.100 4.250 4.350 0.000 0.000 0.269 44 T C 1.630 176.380 174.700 0.085 0.000 1.050 44 T CA 1.645 63.808 62.100 0.104 0.000 1.137 44 T CB -0.878 68.132 68.868 0.235 0.000 0.860 44 T HN 0.782 nan 8.240 nan 0.000 0.468 45 G N 0.610 109.445 108.800 0.057 0.000 2.160 45 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 45 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 45 G C 0.121 175.036 174.900 0.025 0.000 1.022 45 G CA 0.435 45.554 45.100 0.031 0.000 0.741 45 G HN 0.961 nan 8.290 nan 0.000 0.508 46 T N 0.939 115.517 114.554 0.040 0.000 2.814 46 T HA 0.483 4.833 4.350 0.000 0.000 0.297 46 T C 1.467 176.148 174.700 -0.032 0.000 0.956 46 T CA 0.136 62.237 62.100 0.003 0.000 1.123 46 T CB 0.168 69.033 68.868 -0.006 0.000 0.902 46 T HN 0.765 nan 8.240 nan 0.000 0.528 47 R N 3.800 124.247 120.500 -0.090 0.000 2.862 47 R HA 0.197 4.537 4.340 0.000 0.000 0.267 47 R C 1.347 177.635 176.300 -0.021 0.000 0.995 47 R CA 0.271 56.318 56.100 -0.088 0.000 1.140 47 R CB 0.003 30.187 30.300 -0.193 0.000 1.031 47 R HN 0.602 nan 8.270 nan 0.000 0.459 48 A N 1.804 124.625 122.820 0.001 0.000 1.840 48 A HA -0.143 4.177 4.320 0.000 0.000 0.214 48 A C 2.107 179.729 177.584 0.064 0.000 1.198 48 A CA 1.357 53.410 52.037 0.026 0.000 0.608 48 A CB -0.578 18.433 19.000 0.017 0.000 0.839 48 A HN 0.862 nan 8.150 nan 0.000 0.443 49 K N -0.741 119.716 120.400 0.095 0.000 2.077 49 K HA -0.233 4.087 4.320 0.000 0.000 0.213 49 K C 1.848 178.554 176.600 0.176 0.000 1.051 49 K CA 2.313 58.681 56.287 0.135 0.000 0.929 49 K CB -0.561 32.047 32.500 0.181 0.000 0.715 49 K HN 0.704 nan 8.250 nan 0.000 0.451 50 Y N 0.508 120.783 120.300 -0.041 0.000 2.114 50 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 50 Y C 2.873 178.721 175.900 -0.086 0.000 1.143 50 Y CA 1.261 59.323 58.100 -0.062 0.000 1.135 50 Y CB -0.254 38.163 38.460 -0.072 0.000 0.980 50 Y HN 0.269 nan 8.280 nan 0.000 0.499 51 Q N 1.026 120.877 119.800 0.085 0.000 2.197 51 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 51 Q C 1.932 177.922 176.000 -0.018 0.000 0.993 51 Q CA 1.897 57.695 55.803 -0.008 0.000 0.883 51 Q CB -0.163 28.573 28.738 -0.003 0.000 0.916 51 Q HN 0.327 nan 8.270 nan 0.000 0.418 52 R N -0.656 119.845 120.500 0.001 0.000 2.066 52 R HA -0.103 4.237 4.340 0.000 0.000 0.232 52 R C 2.495 178.782 176.300 -0.022 0.000 1.131 52 R CA 1.587 57.683 56.100 -0.008 0.000 0.955 52 R CB -0.281 30.020 30.300 0.001 0.000 0.851 52 R HN 0.471 nan 8.270 nan 0.000 0.432 53 Q N 0.561 120.337 119.800 -0.040 0.000 2.077 53 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 53 Q C 2.170 178.140 176.000 -0.050 0.000 0.989 53 Q CA 1.488 57.255 55.803 -0.060 0.000 0.853 53 Q CB -0.257 28.404 28.738 -0.128 0.000 0.907 53 Q HN 0.158 nan 8.270 nan 0.000 0.418 54 L N 0.651 121.832 121.223 -0.069 0.000 1.955 54 L HA -0.215 4.125 4.340 0.000 0.000 0.213 54 L C 2.260 179.103 176.870 -0.045 0.000 1.072 54 L CA 2.383 57.172 54.840 -0.084 0.000 0.755 54 L CB -1.030 40.933 42.059 -0.160 0.000 0.888 54 L HN 0.176 nan 8.230 nan 0.000 0.432 55 A N -0.951 121.845 122.820 -0.040 0.000 1.948 55 A HA -0.233 4.087 4.320 0.000 0.000 0.220 55 A C 2.319 179.895 177.584 -0.013 0.000 1.177 55 A CA 1.627 53.647 52.037 -0.028 0.000 0.636 55 A CB -0.604 18.382 19.000 -0.022 0.000 0.815 55 A HN 0.455 nan 8.150 nan 0.000 0.449 56 R N -0.583 119.916 120.500 -0.002 0.000 2.120 56 R HA -0.084 4.256 4.340 0.000 0.000 0.234 56 R C 2.223 178.550 176.300 0.045 0.000 1.123 56 R CA 1.437 57.549 56.100 0.021 0.000 0.975 56 R CB -0.813 29.497 30.300 0.016 0.000 0.866 56 R HN 0.584 nan 8.270 nan 0.000 0.446 57 A N 0.565 123.412 122.820 0.045 0.000 1.887 57 A HA 0.063 4.383 4.320 0.000 0.000 0.210 57 A C 2.149 179.769 177.584 0.061 0.000 1.221 57 A CA 0.228 52.328 52.037 0.105 0.000 0.635 57 A CB -0.301 18.772 19.000 0.121 0.000 0.881 57 A HN 0.155 nan 8.150 nan 0.000 0.456 58 I N -0.032 120.548 120.570 0.015 0.000 2.399 58 I HA -0.315 3.855 4.170 0.000 0.000 0.254 58 I C 2.335 178.379 176.117 -0.123 0.000 1.146 58 I CA 1.535 62.818 61.300 -0.029 0.000 1.412 58 I CB -0.343 37.636 38.000 -0.035 0.000 1.076 58 I HN 0.301 nan 8.210 nan 0.000 0.432 59 K N 0.821 121.150 120.400 -0.119 0.000 2.076 59 K HA -0.051 4.269 4.320 0.000 0.000 0.204 59 K C 2.319 178.730 176.600 -0.315 0.000 1.051 59 K CA 0.973 57.119 56.287 -0.234 0.000 0.949 59 K CB -0.024 32.441 32.500 -0.058 0.000 0.726 59 K HN 0.301 nan 8.250 nan 0.000 0.443 60 R N 0.350 120.821 120.500 -0.048 0.000 2.092 60 R HA -0.040 4.300 4.340 0.000 0.000 0.231 60 R C 2.253 178.452 176.300 -0.168 0.000 1.119 60 R CA 1.110 57.224 56.100 0.024 0.000 0.970 60 R CB -0.345 29.881 30.300 -0.124 0.000 0.864 60 R HN 0.124 nan 8.270 nan 0.000 0.440 61 A N 1.407 124.124 122.820 -0.172 0.000 2.131 61 A HA -0.163 4.157 4.320 0.000 0.000 0.220 61 A C 1.943 179.466 177.584 -0.102 0.000 1.158 61 A CA 1.194 53.170 52.037 -0.102 0.000 0.665 61 A CB -0.279 18.730 19.000 0.015 0.000 0.795 61 A HN 0.252 nan 8.150 nan 0.000 0.460 62 R N -2.268 118.090 120.500 -0.237 0.000 2.140 62 R HA 0.066 4.406 4.340 0.000 0.000 0.213 62 R C 1.636 177.948 176.300 0.019 0.000 1.059 62 R CA 1.037 57.023 56.100 -0.190 0.000 1.000 62 R CB -0.285 29.597 30.300 -0.696 0.000 0.910 62 R HN 0.699 nan 8.270 nan 0.000 0.455 63 Y N 0.609 120.965 120.300 0.094 0.000 2.373 63 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 63 Y C 1.773 177.687 175.900 0.023 0.000 1.129 63 Y CA 0.510 58.657 58.100 0.079 0.000 1.226 63 Y CB 0.085 38.547 38.460 0.003 0.000 1.000 63 Y HN -0.044 nan 8.280 nan 0.000 0.549 64 L N -1.193 120.089 121.223 0.098 0.000 2.592 64 L HA 0.096 4.436 4.340 0.000 0.000 0.227 64 L C 1.545 178.444 176.870 0.049 0.000 1.127 64 L CA 0.504 55.369 54.840 0.042 0.000 0.884 64 L CB -0.049 41.991 42.059 -0.030 0.000 1.065 64 L HN 0.209 nan 8.230 nan 0.000 0.457 65 S N -0.513 115.228 115.700 0.068 0.000 2.981 65 S HA -0.214 4.256 4.470 0.000 0.000 0.274 65 S C 1.306 175.941 174.600 0.058 0.000 1.297 65 S CA 0.885 59.127 58.200 0.070 0.000 1.266 65 S CB -1.264 61.964 63.200 0.048 0.000 1.542 65 S HN 0.464 nan 8.310 nan 0.000 0.674 66 L N 0.010 121.263 121.223 0.050 0.000 1.989 66 L HA 0.043 4.383 4.340 0.000 0.000 0.211 66 L C 1.423 178.322 176.870 0.049 0.000 1.071 66 L CA 1.432 56.306 54.840 0.056 0.000 0.749 66 L CB -0.320 41.785 42.059 0.078 0.000 0.890 66 L HN 0.385 nan 8.230 nan 0.000 0.431 67 L N 0.851 122.095 121.223 0.035 0.000 2.325 67 L HA 0.318 4.658 4.340 0.000 0.000 0.279 67 L C -2.117 174.782 176.870 0.048 0.000 1.054 67 L CA -1.996 52.857 54.840 0.022 0.000 0.804 67 L CB 1.174 43.221 42.059 -0.020 0.000 1.200 67 L HN -0.123 nan 8.230 nan 0.000 0.436 68 P HA 0.058 nan 4.420 nan 0.000 0.276 68 P C -0.474 176.895 177.300 0.115 0.000 1.235 68 P CA -0.116 63.047 63.100 0.105 0.000 0.772 68 P CB 0.883 32.624 31.700 0.068 0.000 0.871 69 Y N 1.665 121.947 120.300 -0.030 0.000 2.540 69 Y HA -0.105 4.445 4.550 0.000 0.000 0.240 69 Y C 2.571 178.465 175.900 -0.010 0.000 1.003 69 Y CA 1.618 59.697 58.100 -0.036 0.000 1.018 69 Y CB -1.302 37.139 38.460 -0.033 0.000 1.043 69 Y HN 0.319 nan 8.280 nan 0.000 0.471 70 T N -1.427 113.278 114.554 0.252 0.000 5.190 70 T HA -0.114 4.236 4.350 0.000 0.000 0.444 70 T C 1.051 175.811 174.700 0.100 0.000 0.994 70 T CA 1.463 63.649 62.100 0.143 0.000 0.953 70 T CB -0.287 68.668 68.868 0.147 0.000 1.333 70 T HN 0.517 nan 8.240 nan 0.000 0.430 71 D N -1.871 118.577 120.400 0.080 0.000 2.464 71 D HA 0.087 4.727 4.640 0.000 0.000 0.272 71 D C 2.195 178.499 176.300 0.007 0.000 1.224 71 D CA 0.256 54.280 54.000 0.041 0.000 1.118 71 D CB -0.294 40.520 40.800 0.022 0.000 1.710 71 D HN 0.497 nan 8.370 nan 0.000 0.479 72 R N 0.279 120.767 120.500 -0.020 0.000 2.119 72 R HA -0.108 4.232 4.340 0.000 0.000 0.246 72 R C 0.240 176.353 176.300 -0.312 0.000 1.146 72 R CA 1.141 57.133 56.100 -0.179 0.000 0.962 72 R CB -1.307 28.852 30.300 -0.236 0.000 0.863 72 R HN 0.352 nan 8.270 nan 0.000 0.442 73 H N 0.000 119.075 119.070 0.009 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.049 56.048 0.002 0.000 1.023 73 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496