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 3bz2_1_K DATA FIRST_RESID 10 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFLALAFVW QAAVGFR 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.600 176.600 -0.000 0.000 0.988 10 K CA 0.000 56.290 56.287 0.005 0.000 0.838 10 K CB 0.000 32.509 32.500 0.016 0.000 1.064 11 L N 2.873 124.100 121.223 0.007 0.000 2.499 11 L HA 0.133 4.474 4.340 0.002 0.000 0.273 11 L C -1.834 175.055 176.870 0.031 0.000 1.195 11 L CA -1.394 53.443 54.840 -0.006 0.000 0.882 11 L CB -0.235 41.839 42.059 0.025 0.000 1.133 11 L HN 0.234 nan 8.230 nan 0.000 0.483 12 P HA -0.119 nan 4.420 nan 0.000 0.259 12 P C 0.532 177.931 177.300 0.165 0.000 1.163 12 P CA 0.250 63.411 63.100 0.101 0.000 0.760 12 P CB 0.509 32.286 31.700 0.129 0.000 0.762 13 E N 4.422 124.673 120.200 0.086 0.000 2.257 13 E HA -0.346 4.004 4.350 0.002 0.000 0.229 13 E C 1.834 178.451 176.600 0.028 0.000 1.089 13 E CA 2.671 59.101 56.400 0.050 0.000 0.947 13 E CB -0.878 28.837 29.700 0.026 0.000 0.808 13 E HN 0.515 nan 8.360 nan 0.000 0.471 14 A N -0.627 122.188 122.820 -0.009 0.000 1.841 14 A HA -0.209 4.112 4.320 0.002 0.000 0.216 14 A C 2.213 179.645 177.584 -0.254 0.000 1.199 14 A CA 1.933 53.858 52.037 -0.187 0.000 0.621 14 A CB -1.303 17.460 19.000 -0.396 0.000 0.835 14 A HN 0.504 nan 8.150 nan 0.000 0.445 15 Y N 0.330 120.497 120.300 -0.222 0.000 2.556 15 Y HA -0.022 4.529 4.550 0.002 0.000 0.290 15 Y C 2.635 178.452 175.900 -0.138 0.000 1.149 15 Y CA 0.272 58.152 58.100 -0.366 0.000 1.329 15 Y CB -0.703 37.579 38.460 -0.297 0.000 0.975 15 Y HN 0.355 nan 8.280 nan 0.000 0.561 16 A N 0.803 123.685 122.820 0.104 0.000 1.971 16 A HA -0.274 4.047 4.320 0.002 0.000 0.222 16 A C 1.946 179.641 177.584 0.185 0.000 1.182 16 A CA 2.215 54.325 52.037 0.121 0.000 0.649 16 A CB -0.976 18.071 19.000 0.077 0.000 0.818 16 A HN 0.457 nan 8.150 nan 0.000 0.458 17 I N -1.413 119.304 120.570 0.244 0.000 2.700 17 I HA -0.186 3.985 4.170 0.002 0.000 0.261 17 I C 1.556 177.988 176.117 0.524 0.000 1.219 17 I CA 1.092 62.609 61.300 0.362 0.000 1.463 17 I CB -0.554 37.706 38.000 0.433 0.000 1.092 17 I HN 0.428 nan 8.210 nan 0.000 0.452 18 F N -0.928 119.060 119.950 0.064 0.000 2.695 18 F HA 0.078 4.606 4.527 0.001 0.000 0.303 18 F C 1.892 177.724 175.800 0.054 0.000 1.091 18 F CA -0.537 57.502 58.000 0.065 0.000 1.300 18 F CB -0.087 38.974 39.000 0.100 0.000 1.071 18 F HN -0.024 nan 8.300 nan 0.000 0.578 19 D N 2.559 123.102 120.400 0.238 0.000 2.230 19 D HA -0.218 4.423 4.640 0.002 0.000 0.189 19 D C -0.360 175.999 176.300 0.099 0.000 1.006 19 D CA 2.125 56.206 54.000 0.136 0.000 0.853 19 D CB -1.194 39.666 40.800 0.100 0.000 0.959 19 D HN 0.108 nan 8.370 nan 0.000 0.449 20 P HA -0.183 nan 4.420 nan 0.000 0.216 20 P C 1.950 179.268 177.300 0.031 0.000 1.153 20 P CA 1.121 64.245 63.100 0.040 0.000 0.858 20 P CB -0.075 31.638 31.700 0.022 0.000 0.789 21 L N 0.595 121.837 121.223 0.033 0.000 1.970 21 L HA -0.137 4.204 4.340 0.002 0.000 0.212 21 L C 2.454 179.352 176.870 0.047 0.000 1.071 21 L CA 1.898 56.748 54.840 0.017 0.000 0.751 21 L CB -1.398 40.656 42.059 -0.008 0.000 0.889 21 L HN -0.227 nan 8.230 nan 0.000 0.432 22 V N -0.088 119.877 119.914 0.084 0.000 2.688 22 V HA -0.271 3.850 4.120 0.002 0.000 0.256 22 V C 2.137 178.258 176.094 0.045 0.000 1.084 22 V CA 1.670 64.013 62.300 0.071 0.000 1.103 22 V CB -1.174 30.697 31.823 0.079 0.000 0.688 22 V HN 0.475 nan 8.190 nan 0.000 0.480 23 D N 0.142 120.566 120.400 0.040 0.000 2.218 23 D HA -0.090 4.551 4.640 0.002 0.000 0.204 23 D C 1.899 178.212 176.300 0.021 0.000 0.976 23 D CA 1.139 55.155 54.000 0.028 0.000 0.853 23 D CB 0.230 41.044 40.800 0.024 0.000 0.939 23 D HN 0.435 nan 8.370 nan 0.000 0.481 24 V N 0.257 120.183 119.914 0.019 0.000 3.523 24 V HA 0.033 4.154 4.120 0.002 0.000 0.255 24 V C 2.451 178.556 176.094 0.017 0.000 1.226 24 V CA 0.070 62.378 62.300 0.013 0.000 1.092 24 V CB 0.323 32.148 31.823 0.003 0.000 0.817 24 V HN 0.134 nan 8.190 nan 0.000 0.458 25 L N 0.578 121.816 121.223 0.026 0.000 2.010 25 L HA -0.222 4.119 4.340 0.002 0.000 0.219 25 L C 0.137 177.030 176.870 0.037 0.000 1.077 25 L CA 2.333 57.193 54.840 0.034 0.000 0.773 25 L CB -2.014 40.070 42.059 0.042 0.000 0.892 25 L HN 0.351 nan 8.230 nan 0.000 0.436 26 P HA -0.232 nan 4.420 nan 0.000 0.217 26 P C 1.878 179.201 177.300 0.039 0.000 1.158 26 P CA 1.445 64.565 63.100 0.034 0.000 0.887 26 P CB -0.025 31.691 31.700 0.026 0.000 0.792 27 V N -0.784 119.148 119.914 0.029 0.000 2.759 27 V HA -0.210 3.911 4.120 0.002 0.000 0.256 27 V C 2.048 178.161 176.094 0.032 0.000 1.080 27 V CA 1.171 63.488 62.300 0.027 0.000 1.101 27 V CB -1.075 30.756 31.823 0.013 0.000 0.698 27 V HN 0.010 nan 8.190 nan 0.000 0.477 28 I N 0.464 121.054 120.570 0.033 0.000 2.091 28 I HA -0.265 3.906 4.170 0.002 0.000 0.240 28 I C 0.105 176.278 176.117 0.093 0.000 1.046 28 I CA 2.343 63.658 61.300 0.025 0.000 1.306 28 I CB -1.736 36.295 38.000 0.053 0.000 1.018 28 I HN 0.367 nan 8.210 nan 0.000 0.404 29 P HA -0.206 nan 4.420 nan 0.000 0.217 29 P C 1.923 179.363 177.300 0.233 0.000 1.158 29 P CA 1.571 64.840 63.100 0.282 0.000 0.887 29 P CB -0.046 31.749 31.700 0.159 0.000 0.792 30 V N -0.774 119.215 119.914 0.125 0.000 2.282 30 V HA -0.277 3.844 4.120 0.002 0.000 0.249 30 V C 2.449 178.595 176.094 0.085 0.000 1.057 30 V CA 1.802 64.160 62.300 0.096 0.000 1.032 30 V CB -1.307 30.548 31.823 0.054 0.000 0.645 30 V HN 0.095 nan 8.190 nan 0.000 0.447 31 L N -1.458 119.773 121.223 0.013 0.000 2.051 31 L HA -0.254 4.087 4.340 0.002 0.000 0.214 31 L C 2.419 179.245 176.870 -0.074 0.000 1.076 31 L CA 1.912 56.704 54.840 -0.080 0.000 0.758 31 L CB -0.767 41.163 42.059 -0.215 0.000 0.890 31 L HN 0.249 nan 8.230 nan 0.000 0.433 32 F N -0.661 119.320 119.950 0.052 0.000 2.069 32 F HA -0.287 4.241 4.527 0.001 0.000 0.298 32 F C 2.404 178.260 175.800 0.093 0.000 1.113 32 F CA 1.409 59.442 58.000 0.054 0.000 1.214 32 F CB -0.722 38.297 39.000 0.031 0.000 0.978 32 F HN -0.005 nan 8.300 nan 0.000 0.474 33 L N 0.157 121.557 121.223 0.295 0.000 2.081 33 L HA -0.244 4.096 4.340 0.002 0.000 0.212 33 L C 2.252 179.318 176.870 0.326 0.000 1.080 33 L CA 2.165 57.164 54.840 0.265 0.000 0.754 33 L CB -1.212 40.976 42.059 0.215 0.000 0.893 33 L HN 0.217 nan 8.230 nan 0.000 0.433 34 A N 0.071 123.035 122.820 0.240 0.000 1.841 34 A HA -0.228 4.093 4.320 0.002 0.000 0.214 34 A C 2.192 179.942 177.584 0.276 0.000 1.195 34 A CA 1.492 53.671 52.037 0.236 0.000 0.611 34 A CB -1.002 18.057 19.000 0.098 0.000 0.835 34 A HN 0.445 nan 8.150 nan 0.000 0.443 35 L N 0.251 121.573 121.223 0.164 0.000 2.034 35 L HA -0.253 4.088 4.340 0.002 0.000 0.217 35 L C 2.613 179.626 176.870 0.238 0.000 1.077 35 L CA 2.546 57.474 54.840 0.147 0.000 0.769 35 L CB -0.967 41.126 42.059 0.057 0.000 0.890 35 L HN 0.415 nan 8.230 nan 0.000 0.435 36 A N -1.608 121.368 122.820 0.261 0.000 2.042 36 A HA -0.267 4.054 4.320 0.002 0.000 0.222 36 A C 2.080 179.756 177.584 0.154 0.000 1.167 36 A CA 2.269 54.478 52.037 0.287 0.000 0.649 36 A CB -1.047 18.061 19.000 0.180 0.000 0.809 36 A HN 0.542 nan 8.150 nan 0.000 0.457 37 F N -1.034 119.023 119.950 0.178 0.000 2.317 37 F HA -0.015 4.512 4.527 0.001 0.000 0.293 37 F C 2.329 178.156 175.800 0.045 0.000 1.085 37 F CA 1.112 59.178 58.000 0.110 0.000 1.390 37 F CB -0.214 38.861 39.000 0.126 0.000 1.077 37 F HN 0.016 nan 8.300 nan 0.000 0.517 38 V N -0.622 119.443 119.914 0.252 0.000 2.287 38 V HA -0.323 3.798 4.120 0.002 0.000 0.248 38 V C 2.089 178.250 176.094 0.111 0.000 1.053 38 V CA 1.963 64.352 62.300 0.149 0.000 1.027 38 V CB -1.056 30.844 31.823 0.128 0.000 0.646 38 V HN 0.585 nan 8.190 nan 0.000 0.447 39 W N 1.244 122.510 121.300 -0.057 0.000 2.311 39 W HA -0.229 4.431 4.660 0.001 0.000 0.326 39 W C 2.558 178.956 176.519 -0.202 0.000 1.239 39 W CA 2.078 59.362 57.345 -0.103 0.000 1.258 39 W CB -0.828 28.585 29.460 -0.079 0.000 1.165 39 W HN 0.140 nan 8.180 nan 0.000 0.466 40 Q N 0.399 119.811 119.800 -0.646 0.000 2.152 40 Q HA -0.200 4.141 4.340 0.002 0.000 0.206 40 Q C 2.341 177.653 176.000 -1.146 0.000 0.985 40 Q CA 2.302 57.458 55.803 -1.077 0.000 0.863 40 Q CB -1.398 26.769 28.738 -0.951 0.000 0.904 40 Q HN 0.508 nan 8.270 nan 0.000 0.422 41 A N 0.853 123.146 122.820 -0.878 0.000 1.873 41 A HA -0.064 4.256 4.320 0.002 0.000 0.215 41 A C 2.349 179.725 177.584 -0.347 0.000 1.186 41 A CA 1.904 53.542 52.037 -0.666 0.000 0.616 41 A CB -0.697 18.193 19.000 -0.182 0.000 0.823 41 A HN 0.374 nan 8.150 nan 0.000 0.442 42 A N -0.970 121.718 122.820 -0.218 0.000 1.902 42 A HA -0.025 4.296 4.320 0.002 0.000 0.217 42 A C 1.985 179.487 177.584 -0.136 0.000 1.181 42 A CA 1.704 53.680 52.037 -0.102 0.000 0.623 42 A CB -0.873 18.130 19.000 0.004 0.000 0.818 42 A HN 0.752 nan 8.150 nan 0.000 0.443 43 V N 0.488 120.251 119.914 -0.253 0.000 3.490 43 V HA 0.354 4.475 4.120 0.002 0.000 0.315 43 V C 1.208 177.150 176.094 -0.254 0.000 1.284 43 V CA 0.730 62.888 62.300 -0.236 0.000 1.233 43 V CB -1.494 30.131 31.823 -0.330 0.000 1.101 43 V HN 1.135 nan 8.190 nan 0.000 0.425 44 G N 1.227 109.879 108.800 -0.246 0.000 2.386 44 G HA2 -0.307 3.654 3.960 0.002 0.000 0.295 44 G HA3 -0.307 3.654 3.960 0.002 0.000 0.295 44 G C 0.067 174.922 174.900 -0.074 0.000 0.979 44 G CA 0.172 45.192 45.100 -0.132 0.000 1.193 44 G HN 0.668 nan 8.290 nan 0.000 0.508 45 F N -1.877 117.984 119.950 -0.150 0.000 2.305 45 F HA -0.248 4.280 4.527 0.002 0.000 0.161 45 F C 1.543 177.258 175.800 -0.140 0.000 1.027 45 F CA 1.540 59.443 58.000 -0.163 0.000 0.799 45 F CB -0.704 38.237 39.000 -0.098 0.000 0.735 45 F HN 0.585 nan 8.300 nan 0.000 0.809 46 R N 0.000 120.451 120.500 -0.081 0.000 2.786 46 R HA 0.000 4.341 4.340 0.002 0.000 0.208 46 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 46 R CB 0.000 30.246 30.300 -0.089 0.000 0.687 46 R HN 0.000 nan 8.270 nan 0.000 0.535