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 2i2u_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 0.000 176.030 176.117 -0.145 0.000 1.063 3 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 3 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 4 K N 1.299 121.590 120.400 -0.182 0.000 2.146 4 K HA 0.559 4.879 4.320 -0.000 0.000 0.220 4 K C -1.094 175.340 176.600 -0.277 0.000 1.227 4 K CA -0.035 56.142 56.287 -0.183 0.000 1.185 4 K CB -0.350 32.064 32.500 -0.143 0.000 1.333 4 K HN 0.395 nan 8.250 nan 0.000 0.242 5 V N 3.420 123.196 119.914 -0.231 0.000 2.439 5 V HA 0.275 4.394 4.120 -0.000 0.000 0.277 5 V C -0.653 175.390 176.094 -0.085 0.000 1.008 5 V CA -0.755 61.413 62.300 -0.221 0.000 0.846 5 V CB 0.963 32.610 31.823 -0.294 0.000 1.031 5 V HN 0.681 nan 8.190 nan 0.000 0.441 6 R N 2.828 123.300 120.500 -0.047 0.000 2.640 6 R HA 0.190 4.530 4.340 -0.000 0.000 0.240 6 R C -0.021 176.301 176.300 0.036 0.000 1.519 6 R CA -0.551 55.552 56.100 0.005 0.000 1.570 6 R CB 0.894 31.190 30.300 -0.007 0.000 1.446 6 R HN 0.774 nan 8.270 nan 0.000 0.738 7 E N 1.282 121.524 120.200 0.069 0.000 2.829 7 E HA -0.145 4.205 4.350 -0.000 0.000 0.264 7 E C -0.545 176.128 176.600 0.123 0.000 0.922 7 E CA 0.551 57.019 56.400 0.112 0.000 0.960 7 E CB 0.429 30.233 29.700 0.174 0.000 0.918 7 E HN 0.158 nan 8.360 nan 0.000 0.497 8 N N 2.313 121.057 118.700 0.072 0.000 2.231 8 N HA -0.024 4.716 4.740 -0.000 0.000 0.223 8 N C -0.421 175.064 175.510 -0.042 0.000 1.329 8 N CA 0.226 53.284 53.050 0.013 0.000 0.889 8 N CB -0.079 38.410 38.487 0.003 0.000 1.125 8 N HN 0.545 nan 8.380 nan 0.000 0.447 9 E N -1.478 118.628 120.200 -0.156 0.000 7.473 9 E HA -0.102 4.248 4.350 -0.000 0.000 0.374 9 E C -2.582 173.592 176.600 -0.710 0.000 0.644 9 E CA 0.012 56.191 56.400 -0.368 0.000 1.131 9 E CB -0.743 28.744 29.700 -0.354 0.000 0.938 9 E HN 0.433 nan 8.360 nan 0.000 0.266 10 P HA 0.120 nan 4.420 nan 0.000 0.266 10 P C -0.347 176.515 177.300 -0.730 0.000 1.195 10 P CA 0.661 63.487 63.100 -0.457 0.000 0.768 10 P CB 0.400 31.957 31.700 -0.238 0.000 0.838 11 F N 0.078 120.028 119.950 0.001 0.000 3.862 11 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 11 F C 1.172 176.974 175.800 0.002 0.000 1.389 11 F CA -0.463 57.539 58.000 0.002 0.000 0.949 11 F CB 0.654 39.657 39.000 0.004 0.000 1.767 11 F HN 0.190 nan 8.300 nan 0.000 0.469 12 D N -0.865 119.690 120.400 0.259 0.000 2.573 12 D HA 0.030 4.670 4.640 -0.000 0.000 0.118 12 D C -0.658 175.694 176.300 0.087 0.000 1.480 12 D CA 0.240 54.316 54.000 0.125 0.000 1.470 12 D CB 0.210 41.065 40.800 0.092 0.000 2.083 12 D HN 0.067 nan 8.370 nan 0.000 0.220 13 V N 2.107 122.056 119.914 0.058 0.000 2.644 13 V HA 0.306 4.426 4.120 -0.000 0.000 0.305 13 V C -0.095 176.016 176.094 0.029 0.000 1.053 13 V CA 0.156 62.472 62.300 0.028 0.000 1.186 13 V CB 0.313 32.137 31.823 0.001 0.000 0.895 13 V HN 0.349 nan 8.190 nan 0.000 0.490 14 A N 7.280 130.116 122.820 0.027 0.000 2.331 14 A HA 0.580 4.900 4.320 -0.000 0.000 0.283 14 A C 0.193 177.791 177.584 0.022 0.000 1.142 14 A CA -0.655 51.399 52.037 0.030 0.000 0.812 14 A CB 0.364 19.381 19.000 0.029 0.000 1.074 14 A HN 0.991 nan 8.150 nan 0.000 0.497 15 L N 2.869 124.109 121.223 0.028 0.000 2.727 15 L HA 0.213 4.553 4.340 -0.000 0.000 0.237 15 L C 0.431 177.337 176.870 0.060 0.000 1.370 15 L CA -0.093 54.768 54.840 0.036 0.000 1.248 15 L CB -0.834 41.251 42.059 0.043 0.000 1.556 15 L HN 0.648 nan 8.230 nan 0.000 0.420 16 R N 0.974 121.501 120.500 0.046 0.000 4.559 16 R HA 0.065 4.405 4.340 -0.000 0.000 0.177 16 R C 0.587 176.923 176.300 0.059 0.000 1.875 16 R CA 0.163 56.295 56.100 0.054 0.000 1.509 16 R CB -0.172 30.150 30.300 0.037 0.000 1.395 16 R HN 0.403 nan 8.270 nan 0.000 0.830 17 R N -1.102 119.450 120.500 0.086 0.000 2.573 17 R HA 0.127 4.467 4.340 -0.000 0.000 0.224 17 R C 0.871 177.223 176.300 0.087 0.000 0.904 17 R CA -0.123 56.014 56.100 0.062 0.000 0.995 17 R CB -0.325 29.994 30.300 0.033 0.000 1.430 17 R HN 0.183 nan 8.270 nan 0.000 0.631 18 F N 3.726 123.676 119.950 -0.001 0.000 2.014 18 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 18 F C 1.826 177.627 175.800 0.003 0.000 1.145 18 F CA 1.746 59.747 58.000 0.001 0.000 1.178 18 F CB -0.016 38.986 39.000 0.003 0.000 0.972 18 F HN -0.201 nan 8.300 nan 0.000 0.476 19 K N 0.169 120.806 120.400 0.395 0.000 2.362 19 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 19 K C 1.374 178.051 176.600 0.128 0.000 1.045 19 K CA 1.175 57.601 56.287 0.232 0.000 0.936 19 K CB -0.750 31.825 32.500 0.126 0.000 0.747 19 K HN 0.215 nan 8.250 nan 0.000 0.467 20 R N 1.550 122.109 120.500 0.099 0.000 2.423 20 R HA 0.064 4.404 4.340 -0.000 0.000 0.248 20 R C 0.843 177.152 176.300 0.016 0.000 1.019 20 R CA 0.327 56.456 56.100 0.047 0.000 1.119 20 R CB -0.068 30.254 30.300 0.036 0.000 1.176 20 R HN 0.410 nan 8.270 nan 0.000 0.526 21 S N -3.652 112.052 115.700 0.007 0.000 2.749 21 S HA 0.246 4.716 4.470 -0.000 0.000 0.246 21 S C 0.781 175.370 174.600 -0.019 0.000 1.023 21 S CA -0.514 57.661 58.200 -0.041 0.000 1.012 21 S CB 0.256 63.374 63.200 -0.137 0.000 0.942 21 S HN 0.266 nan 8.310 nan 0.000 0.531 22 C N -0.182 119.127 119.300 0.015 0.000 3.977 22 C HA 0.177 4.637 4.460 -0.000 0.000 0.336 22 C C 0.205 175.215 174.990 0.033 0.000 1.634 22 C CA -0.099 58.933 59.018 0.022 0.000 1.870 22 C CB -0.771 26.987 27.740 0.030 0.000 2.018 22 C HN 0.652 nan 8.230 nan 0.000 0.479 23 E N 2.155 122.384 120.200 0.049 0.000 2.478 23 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 23 E C 0.594 177.215 176.600 0.036 0.000 1.243 23 E CA 0.998 57.425 56.400 0.045 0.000 1.039 23 E CB 0.219 29.953 29.700 0.056 0.000 0.983 23 E HN 0.406 nan 8.360 nan 0.000 0.479 24 K N -0.817 119.602 120.400 0.031 0.000 4.289 24 K HA -0.335 3.985 4.320 -0.000 0.000 0.230 24 K C 0.061 176.675 176.600 0.024 0.000 0.717 24 K CA 1.534 57.836 56.287 0.026 0.000 0.703 24 K CB -1.595 30.921 32.500 0.026 0.000 0.779 24 K HN 0.657 nan 8.250 nan 0.000 0.801 25 A N 0.439 123.272 122.820 0.022 0.000 2.492 25 A HA 0.385 4.705 4.320 -0.000 0.000 0.236 25 A C 1.469 179.065 177.584 0.020 0.000 1.078 25 A CA 2.156 54.205 52.037 0.019 0.000 0.773 25 A CB -0.471 18.538 19.000 0.015 0.000 1.023 25 A HN 1.681 nan 8.150 nan 0.000 0.504 26 G N -0.994 107.818 108.800 0.020 0.000 2.189 26 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.267 26 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.267 26 G C 0.619 175.534 174.900 0.026 0.000 0.975 26 G CA 1.263 46.375 45.100 0.021 0.000 0.644 26 G HN 2.234 nan 8.290 nan 0.000 0.537 27 V N -4.158 115.772 119.914 0.027 0.000 6.027 27 V HA 0.332 4.452 4.120 -0.000 0.000 0.091 27 V C 1.998 178.108 176.094 0.027 0.000 1.024 27 V CA 0.426 62.743 62.300 0.029 0.000 0.923 27 V CB -0.601 31.238 31.823 0.027 0.000 1.378 27 V HN 0.173 nan 8.190 nan 0.000 0.676 28 L N 1.496 122.734 121.223 0.024 0.000 2.651 28 L HA 0.171 4.511 4.340 -0.000 0.000 0.236 28 L C 2.029 178.912 176.870 0.022 0.000 1.173 28 L CA 1.658 56.511 54.840 0.022 0.000 0.843 28 L CB -0.299 41.773 42.059 0.021 0.000 0.964 28 L HN 0.696 nan 8.230 nan 0.000 0.454 29 A N -0.666 122.169 122.820 0.024 0.000 2.048 29 A HA 0.034 4.354 4.320 -0.000 0.000 0.197 29 A C 1.914 179.516 177.584 0.030 0.000 1.486 29 A CA 0.146 52.198 52.037 0.024 0.000 1.029 29 A CB 0.099 19.112 19.000 0.021 0.000 1.101 29 A HN 0.411 nan 8.150 nan 0.000 0.470 30 E N 0.122 120.343 120.200 0.034 0.000 2.489 30 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 30 E C -0.731 175.903 176.600 0.058 0.000 1.057 30 E CA 0.344 56.771 56.400 0.045 0.000 0.866 30 E CB 0.207 29.933 29.700 0.044 0.000 0.916 30 E HN 0.149 nan 8.360 nan 0.000 0.500 31 V N 1.938 121.879 119.914 0.045 0.000 2.304 31 V HA 0.370 4.490 4.120 -0.000 0.000 0.269 31 V C -0.003 176.110 176.094 0.032 0.000 1.036 31 V CA -0.367 61.957 62.300 0.040 0.000 0.840 31 V CB 0.249 32.089 31.823 0.028 0.000 1.036 31 V HN 0.275 nan 8.190 nan 0.000 0.466 32 R N 3.320 123.843 120.500 0.038 0.000 2.398 32 R HA 0.149 4.489 4.340 -0.000 0.000 0.121 32 R C -0.377 175.946 176.300 0.039 0.000 0.817 32 R CA -0.302 55.814 56.100 0.027 0.000 0.778 32 R CB 0.159 30.476 30.300 0.028 0.000 1.120 32 R HN 0.501 nan 8.270 nan 0.000 0.611 33 R N 0.558 121.075 120.500 0.028 0.000 3.003 33 R HA 0.493 4.833 4.340 -0.000 0.000 0.251 33 R C -0.877 175.329 176.300 -0.156 0.000 1.265 33 R CA -0.763 55.359 56.100 0.036 0.000 1.026 33 R CB 1.232 31.689 30.300 0.262 0.000 1.307 33 R HN 0.191 nan 8.270 nan 0.000 0.475 34 R N 1.144 121.446 120.500 -0.330 0.000 2.674 34 R HA 0.249 4.589 4.340 -0.000 0.000 0.266 34 R C -0.741 174.868 176.300 -1.152 0.000 1.016 34 R CA -0.324 55.478 56.100 -0.497 0.000 1.062 34 R CB 0.929 31.081 30.300 -0.245 0.000 1.142 34 R HN 0.493 nan 8.270 nan 0.000 0.517 35 E N 1.957 121.765 120.200 -0.653 0.000 2.376 35 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 35 E C -1.481 174.851 176.600 -0.446 0.000 1.009 35 E CA 0.040 56.113 56.400 -0.545 0.000 0.902 35 E CB 0.132 29.710 29.700 -0.203 0.000 0.972 35 E HN 0.408 nan 8.360 nan 0.000 0.439 36 F N 4.335 124.325 119.950 0.066 0.000 3.256 36 F HA 0.197 4.724 4.527 -0.000 0.000 0.406 36 F C -0.469 175.391 175.800 0.100 0.000 1.157 36 F CA -1.254 56.786 58.000 0.068 0.000 1.278 36 F CB -1.261 37.758 39.000 0.032 0.000 2.424 36 F HN 0.447 nan 8.300 nan 0.000 0.675 37 Y N 1.451 121.879 120.300 0.214 0.000 2.315 37 Y HA -0.031 4.519 4.550 -0.000 0.000 0.288 37 Y C 1.016 176.975 175.900 0.099 0.000 1.154 37 Y CA 2.077 60.258 58.100 0.135 0.000 1.229 37 Y CB 0.149 38.654 38.460 0.076 0.000 0.980 37 Y HN 0.509 nan 8.280 nan 0.000 0.540 38 E N -0.370 119.806 120.200 -0.039 0.000 2.499 38 E HA 0.121 4.471 4.350 -0.000 0.000 0.207 38 E C 1.322 177.862 176.600 -0.101 0.000 1.034 38 E CA -0.078 56.219 56.400 -0.172 0.000 1.098 38 E CB 0.382 30.017 29.700 -0.107 0.000 1.148 38 E HN 0.377 nan 8.360 nan 0.000 0.447 39 K N 0.378 120.717 120.400 -0.101 0.000 2.172 39 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 39 K C -0.975 175.485 176.600 -0.234 0.000 1.040 39 K CA 0.681 56.830 56.287 -0.229 0.000 0.974 39 K CB -0.556 31.579 32.500 -0.607 0.000 0.857 39 K HN 0.035 nan 8.250 nan 0.000 0.464 40 P HA -0.097 nan 4.420 nan 0.000 0.222 40 P C 0.982 178.208 177.300 -0.122 0.000 1.153 40 P CA 1.538 64.548 63.100 -0.150 0.000 0.798 40 P CB -0.153 31.488 31.700 -0.097 0.000 0.796 41 T N -1.832 112.635 114.554 -0.146 0.000 2.760 41 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 41 T C 1.808 176.446 174.700 -0.104 0.000 1.047 41 T CA 2.426 64.442 62.100 -0.140 0.000 1.139 41 T CB -1.738 67.011 68.868 -0.199 0.000 0.855 41 T HN 0.290 nan 8.240 nan 0.000 0.471 42 T N -2.748 111.744 114.554 -0.104 0.000 3.022 42 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 42 T C 1.534 176.187 174.700 -0.079 0.000 1.060 42 T CA 0.387 62.438 62.100 -0.082 0.000 1.013 42 T CB 0.268 69.089 68.868 -0.077 0.000 0.982 42 T HN 0.352 nan 8.240 nan 0.000 0.508 43 E N 1.292 121.436 120.200 -0.094 0.000 2.184 43 E HA 0.390 4.740 4.350 -0.000 0.000 0.194 43 E C 2.340 178.897 176.600 -0.072 0.000 0.978 43 E CA 0.023 56.371 56.400 -0.088 0.000 0.998 43 E CB 0.028 29.658 29.700 -0.118 0.000 1.240 43 E HN 0.159 nan 8.360 nan 0.000 0.492 44 R N 0.479 120.934 120.500 -0.076 0.000 2.170 44 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 44 R C 1.272 177.546 176.300 -0.043 0.000 1.145 44 R CA 1.303 57.371 56.100 -0.053 0.000 0.984 44 R CB -0.123 30.150 30.300 -0.045 0.000 0.869 44 R HN -0.129 nan 8.270 nan 0.000 0.455 45 K N 0.613 120.983 120.400 -0.050 0.000 2.546 45 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 45 K C 1.075 177.653 176.600 -0.037 0.000 1.028 45 K CA 0.469 56.731 56.287 -0.042 0.000 1.150 45 K CB 0.273 32.743 32.500 -0.050 0.000 0.876 45 K HN -0.070 nan 8.250 nan 0.000 0.508 46 R N -1.384 119.093 120.500 -0.037 0.000 2.279 46 R HA 0.271 4.611 4.340 -0.000 0.000 0.195 46 R C 1.590 177.874 176.300 -0.026 0.000 0.905 46 R CA 0.760 56.840 56.100 -0.032 0.000 1.044 46 R CB -0.151 30.127 30.300 -0.036 0.000 1.056 46 R HN 0.182 nan 8.270 nan 0.000 0.535 47 A N 2.114 124.919 122.820 -0.026 0.000 2.076 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 47 A C 2.106 179.679 177.584 -0.017 0.000 1.160 47 A CA 1.702 53.727 52.037 -0.020 0.000 0.653 47 A CB -0.401 18.587 19.000 -0.019 0.000 0.801 47 A HN 0.325 nan 8.150 nan 0.000 0.455 48 K N -0.206 120.184 120.400 -0.018 0.000 2.127 48 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 48 K C 1.687 178.278 176.600 -0.014 0.000 1.047 48 K CA 1.858 58.136 56.287 -0.015 0.000 0.927 48 K CB -0.310 32.181 32.500 -0.016 0.000 0.716 48 K HN 0.376 nan 8.250 nan 0.000 0.450 49 A N -0.149 122.661 122.820 -0.015 0.000 2.108 49 A HA 0.152 4.472 4.320 -0.000 0.000 0.206 49 A C 1.712 179.288 177.584 -0.014 0.000 1.212 49 A CA 0.390 52.419 52.037 -0.014 0.000 0.843 49 A CB 0.244 19.235 19.000 -0.015 0.000 0.902 49 A HN 0.292 nan 8.150 nan 0.000 0.477 50 S N -0.034 115.657 115.700 -0.016 0.000 2.603 50 S HA 0.290 4.760 4.470 -0.000 0.000 0.229 50 S C 1.334 175.926 174.600 -0.013 0.000 0.972 50 S CA 0.843 59.034 58.200 -0.015 0.000 0.935 50 S CB 0.148 63.337 63.200 -0.018 0.000 0.769 50 S HN 0.787 nan 8.310 nan 0.000 0.536 51 A N -0.444 122.368 122.820 -0.013 0.000 2.530 51 A HA 0.392 4.712 4.320 -0.000 0.000 0.214 51 A C 1.490 179.068 177.584 -0.010 0.000 1.352 51 A CA -0.078 51.953 52.037 -0.011 0.000 1.035 51 A CB -0.163 18.830 19.000 -0.011 0.000 1.296 51 A HN 0.261 nan 8.150 nan 0.000 0.563 52 V N -0.141 119.767 119.914 -0.010 0.000 2.667 52 V HA 0.038 4.158 4.120 -0.000 0.000 0.252 52 V C 0.916 177.005 176.094 -0.009 0.000 1.065 52 V CA 1.652 63.947 62.300 -0.009 0.000 1.083 52 V CB -0.291 31.526 31.823 -0.009 0.000 0.692 52 V HN 0.312 nan 8.190 nan 0.000 0.468 53 K N 0.000 120.395 120.400 -0.009 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 53 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543