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 1unt_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKAE EILSKLYHIE NELARIKKLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N -2.114 117.487 119.600 0.002 0.000 5.187 2 M HA -0.212 4.268 4.480 -0.000 0.000 0.196 2 M C 1.889 178.190 176.300 0.003 0.000 0.565 2 M CA 4.968 60.269 55.300 0.002 0.000 1.015 2 M CB -1.970 30.631 32.600 0.002 0.000 2.090 2 M HN 1.451 nan 8.290 nan 0.000 0.284 3 K N 0.489 120.890 120.400 0.003 0.000 2.144 3 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 3 K C 1.643 178.245 176.600 0.003 0.000 1.047 3 K CA 2.385 58.674 56.287 0.003 0.000 0.927 3 K CB -1.111 nan 32.500 nan 0.000 0.716 3 K HN 0.772 nan 8.250 nan 0.000 0.454 4 Q N -0.469 119.332 119.800 0.003 0.000 2.083 4 Q HA 0.105 4.445 4.340 -0.000 0.000 0.198 4 Q C 2.313 178.314 176.000 0.003 0.000 0.969 4 Q CA 1.407 57.211 55.803 0.003 0.000 0.838 4 Q CB -0.128 28.611 28.738 0.002 0.000 0.900 4 Q HN 0.740 nan 8.270 nan 0.000 0.436 5 I N 1.000 121.572 120.570 0.002 0.000 2.394 5 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 5 I C 1.739 177.857 176.117 0.003 0.000 1.136 5 I CA 0.994 62.295 61.300 0.002 0.000 1.425 5 I CB -0.064 37.937 38.000 0.001 0.000 1.079 5 I HN 0.108 nan 8.210 nan 0.000 0.425 6 E N 0.211 120.414 120.200 0.004 0.000 2.447 6 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 6 E C 1.119 177.724 176.600 0.008 0.000 1.028 6 E CA 0.362 56.766 56.400 0.006 0.000 0.876 6 E CB 0.036 29.740 29.700 0.007 0.000 0.885 6 E HN 0.442 nan 8.360 nan 0.000 0.500 7 D N 1.009 121.413 120.400 0.007 0.000 2.149 7 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 7 D C 1.746 178.051 176.300 0.007 0.000 0.972 7 D CA 0.794 54.798 54.000 0.007 0.000 0.835 7 D CB 0.271 41.074 40.800 0.005 0.000 0.966 7 D HN -0.018 nan 8.370 nan 0.000 0.476 8 K N 0.782 121.185 120.400 0.005 0.000 2.076 8 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 8 K C 2.050 178.651 176.600 0.002 0.000 1.051 8 K CA 0.631 56.919 56.287 0.003 0.000 0.949 8 K CB -0.437 32.064 32.500 0.001 0.000 0.726 8 K HN 0.010 nan 8.250 nan 0.000 0.443 9 A N 2.698 125.519 122.820 0.002 0.000 1.917 9 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 9 A C 2.130 179.717 177.584 0.004 0.000 1.182 9 A CA 2.118 54.155 52.037 -0.000 0.000 0.633 9 A CB -0.487 18.514 19.000 0.002 0.000 0.819 9 A HN 0.558 nan 8.150 nan 0.000 0.448 10 E N 0.044 120.252 120.200 0.014 0.000 2.072 10 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 10 E C 1.661 178.278 176.600 0.028 0.000 0.985 10 E CA 1.323 57.739 56.400 0.027 0.000 0.801 10 E CB -0.604 29.115 29.700 0.032 0.000 0.750 10 E HN 0.753 nan 8.360 nan 0.000 0.452 11 E N 0.859 121.070 120.200 0.018 0.000 2.118 11 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 11 E C 2.249 178.855 176.600 0.009 0.000 0.992 11 E CA 1.112 57.522 56.400 0.016 0.000 0.804 11 E CB -0.196 29.509 29.700 0.010 0.000 0.741 11 E HN 0.367 nan 8.360 nan 0.000 0.458 12 I N 0.824 121.393 120.570 -0.003 0.000 2.163 12 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 12 I C 2.350 178.438 176.117 -0.048 0.000 1.081 12 I CA 0.961 62.249 61.300 -0.019 0.000 1.353 12 I CB -0.127 37.859 38.000 -0.023 0.000 1.054 12 I HN 0.087 nan 8.210 nan 0.000 0.407 13 L N -0.056 121.131 121.223 -0.059 0.000 2.042 13 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 13 L C 2.767 179.561 176.870 -0.127 0.000 1.076 13 L CA 1.806 56.555 54.840 -0.151 0.000 0.749 13 L CB -0.619 41.400 42.059 -0.067 0.000 0.893 13 L HN 0.307 nan 8.230 nan 0.000 0.432 14 S N -0.261 115.467 115.700 0.046 0.000 2.368 14 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 14 S C 2.089 176.758 174.600 0.115 0.000 1.030 14 S CA 1.526 59.818 58.200 0.154 0.000 0.999 14 S CB -0.066 63.199 63.200 0.108 0.000 0.844 14 S HN 0.213 nan 8.310 nan 0.000 0.459 15 K N 0.770 121.202 120.400 0.054 0.000 2.063 15 K HA 0.098 4.418 4.320 -0.000 0.000 0.208 15 K C 2.049 178.680 176.600 0.051 0.000 1.048 15 K CA 1.442 57.773 56.287 0.074 0.000 0.928 15 K CB -0.470 32.054 32.500 0.041 0.000 0.713 15 K HN 0.420 nan 8.250 nan 0.000 0.442 16 L N -0.553 120.634 121.223 -0.059 0.000 2.042 16 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 16 L C 2.044 178.839 176.870 -0.125 0.000 1.076 16 L CA 1.329 56.090 54.840 -0.132 0.000 0.749 16 L CB -0.513 41.408 42.059 -0.230 0.000 0.893 16 L HN 0.244 nan 8.230 nan 0.000 0.432 17 Y N -1.208 119.121 120.300 0.047 0.000 2.224 17 Y HA -0.284 4.266 4.550 -0.000 0.000 0.289 17 Y C 2.780 178.729 175.900 0.082 0.000 1.146 17 Y CA 1.630 59.761 58.100 0.051 0.000 1.182 17 Y CB -0.885 37.605 38.460 0.050 0.000 0.983 17 Y HN 0.236 nan 8.280 nan 0.000 0.524 18 H N -0.006 119.146 119.070 0.136 0.000 2.353 18 H HA -0.129 4.427 4.556 0.000 0.000 0.300 18 H C 2.009 177.365 175.328 0.048 0.000 1.090 18 H CA 1.950 58.045 56.048 0.078 0.000 1.327 18 H CB -0.485 29.309 29.762 0.053 0.000 1.383 18 H HN 0.307 nan 8.280 nan 0.000 0.508 19 I N 0.354 120.885 120.570 -0.064 0.000 2.142 19 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 19 I C 2.353 178.421 176.117 -0.081 0.000 1.078 19 I CA 1.606 62.830 61.300 -0.127 0.000 1.343 19 I CB -0.319 37.643 38.000 -0.064 0.000 1.046 19 I HN 0.344 nan 8.210 nan 0.000 0.405 20 E N 0.739 120.927 120.200 -0.019 0.000 2.130 20 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 20 E C 1.767 178.371 176.600 0.007 0.000 0.998 20 E CA 1.639 58.042 56.400 0.005 0.000 0.806 20 E CB -0.356 29.376 29.700 0.053 0.000 0.738 20 E HN 0.618 nan 8.360 nan 0.000 0.459 21 N N 0.143 118.853 118.700 0.015 0.000 2.300 21 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 21 N C 1.597 177.089 175.510 -0.031 0.000 1.016 21 N CA 0.426 53.486 53.050 0.018 0.000 0.876 21 N CB 0.140 38.669 38.487 0.070 0.000 0.979 21 N HN 0.161 nan 8.380 nan 0.000 0.432 22 E N 1.065 121.200 120.200 -0.109 0.000 2.047 22 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 22 E C 1.910 178.469 176.600 -0.069 0.000 0.987 22 E CA 0.698 57.026 56.400 -0.120 0.000 0.799 22 E CB -0.034 29.531 29.700 -0.225 0.000 0.752 22 E HN 0.300 nan 8.360 nan 0.000 0.449 23 L N 0.823 122.009 121.223 -0.062 0.000 2.079 23 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 23 L C 2.585 179.443 176.870 -0.020 0.000 1.081 23 L CA 1.143 55.961 54.840 -0.037 0.000 0.752 23 L CB -0.493 41.548 42.059 -0.031 0.000 0.896 23 L HN 0.146 nan 8.230 nan 0.000 0.433 24 A N -0.200 122.613 122.820 -0.013 0.000 1.902 24 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 24 A C 2.458 180.040 177.584 -0.003 0.000 1.181 24 A CA 1.699 53.734 52.037 -0.003 0.000 0.623 24 A CB -0.567 18.437 19.000 0.007 0.000 0.818 24 A HN 0.317 nan 8.150 nan 0.000 0.443 25 R N -0.476 120.021 120.500 -0.006 0.000 2.081 25 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 25 R C 1.955 178.251 176.300 -0.006 0.000 1.131 25 R CA 1.721 57.819 56.100 -0.004 0.000 0.960 25 R CB -0.371 29.928 30.300 -0.003 0.000 0.856 25 R HN 0.601 nan 8.270 nan 0.000 0.436 26 I N 0.675 121.238 120.570 -0.012 0.000 2.252 26 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 26 I C 2.537 178.649 176.117 -0.007 0.000 1.102 26 I CA 1.306 62.600 61.300 -0.011 0.000 1.385 26 I CB -0.289 37.701 38.000 -0.016 0.000 1.064 26 I HN 0.193 nan 8.210 nan 0.000 0.414 27 K N 1.955 122.351 120.400 -0.007 0.000 2.063 27 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 27 K C 2.430 179.028 176.600 -0.003 0.000 1.048 27 K CA 2.279 58.563 56.287 -0.005 0.000 0.928 27 K CB -0.183 32.315 32.500 -0.004 0.000 0.713 27 K HN 0.177 nan 8.250 nan 0.000 0.442 28 K N 0.622 121.021 120.400 -0.002 0.000 2.097 28 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 28 K C 2.605 179.205 176.600 -0.000 0.000 1.050 28 K CA 1.650 57.937 56.287 -0.000 0.000 0.938 28 K CB -1.759 30.742 32.500 0.001 0.000 0.718 28 K HN 0.288 nan 8.250 nan 0.000 0.442 29 L N 0.711 121.933 121.223 -0.001 0.000 1.971 29 L HA 0.230 4.570 4.340 -0.000 0.000 0.215 29 L C 1.868 178.737 176.870 -0.001 0.000 1.072 29 L CA 1.643 56.483 54.840 -0.001 0.000 0.758 29 L CB -1.626 40.432 42.059 -0.001 0.000 0.889 29 L HN 0.516 nan 8.230 nan 0.000 0.433 30 L N 1.097 122.319 121.223 -0.002 0.000 2.530 30 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 30 L C 1.102 177.972 176.870 -0.001 0.000 1.141 30 L CA 0.484 55.323 54.840 -0.002 0.000 0.905 30 L CB -0.651 41.406 42.059 -0.003 0.000 1.202 30 L HN 0.655 nan 8.230 nan 0.000 0.473 31 G N 1.477 110.276 108.800 -0.001 0.000 2.683 31 G HA2 0.245 4.205 3.960 -0.000 0.000 0.234 31 G HA3 0.245 4.205 3.960 -0.000 0.000 0.234 31 G C -0.343 174.557 174.900 0.000 0.000 1.135 31 G CA -0.122 44.978 45.100 -0.000 0.000 0.975 31 G HN 1.062 nan 8.290 nan 0.000 0.511 32 E N -1.897 118.303 120.200 0.000 0.000 2.748 32 E HA 1.025 5.375 4.350 -0.000 0.000 0.320 32 E C 0.316 176.916 176.600 -0.000 0.000 0.996 32 E CA 1.230 57.630 56.400 -0.000 0.000 0.835 32 E CB -0.017 nan 29.700 nan 0.000 1.265 32 E HN 2.848 nan 8.360 nan 0.000 0.420 33 R N 0.000 120.500 120.500 -0.000 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535