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 1zim_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKQYHLE NEVARLKKLV GE 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 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 0.145 119.745 119.600 -0.001 0.000 2.669 2 M HA 0.277 4.757 4.480 0.000 0.000 0.248 2 M C 1.536 177.836 176.300 -0.001 0.000 1.382 2 M CA 1.374 56.673 55.300 -0.001 0.000 1.158 2 M CB 0.308 32.907 32.600 -0.001 0.000 1.371 2 M HN -0.070 nan 8.290 nan 0.000 0.540 3 K N 0.206 120.605 120.400 -0.001 0.000 2.167 3 K HA -0.104 4.216 4.320 0.000 0.000 0.203 3 K C 1.794 178.393 176.600 -0.002 0.000 1.052 3 K CA 1.867 58.153 56.287 -0.002 0.000 0.956 3 K CB -0.143 32.356 32.500 -0.002 0.000 0.735 3 K HN 0.613 nan 8.250 nan 0.000 0.451 4 Q N 0.120 119.920 119.800 -0.001 0.000 2.046 4 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 4 Q C 2.025 178.025 176.000 -0.000 0.000 0.975 4 Q CA 1.450 57.253 55.803 -0.001 0.000 0.836 4 Q CB -0.586 28.152 28.738 -0.000 0.000 0.896 4 Q HN 0.254 nan 8.270 nan 0.000 0.428 5 L N 1.217 122.440 121.223 0.000 0.000 2.017 5 L HA -0.125 4.215 4.340 0.000 0.000 0.208 5 L C 2.014 178.885 176.870 0.001 0.000 1.073 5 L CA 2.014 56.855 54.840 0.001 0.000 0.745 5 L CB -0.553 41.507 42.059 0.001 0.000 0.894 5 L HN 0.271 nan 8.230 nan 0.000 0.432 6 E N -0.575 119.625 120.200 -0.000 0.000 2.118 6 E HA -0.236 4.115 4.350 0.000 0.000 0.195 6 E C 1.700 178.300 176.600 -0.001 0.000 0.992 6 E CA 1.408 57.808 56.400 -0.001 0.000 0.804 6 E CB -0.160 29.538 29.700 -0.002 0.000 0.741 6 E HN 0.562 nan 8.360 nan 0.000 0.458 7 D N 0.250 120.649 120.400 -0.001 0.000 2.224 7 D HA -0.068 4.572 4.640 0.000 0.000 0.205 7 D C 1.599 177.899 176.300 -0.000 0.000 0.965 7 D CA 0.921 54.920 54.000 -0.002 0.000 0.852 7 D CB 0.032 40.831 40.800 -0.002 0.000 0.947 7 D HN 0.066 nan 8.370 nan 0.000 0.494 8 K N 0.066 120.466 120.400 0.001 0.000 2.098 8 K HA 0.023 4.343 4.320 0.000 0.000 0.203 8 K C 2.005 178.608 176.600 0.005 0.000 1.051 8 K CA 0.231 56.520 56.287 0.003 0.000 0.957 8 K CB 0.171 32.673 32.500 0.003 0.000 0.738 8 K HN -0.078 nan 8.250 nan 0.000 0.447 9 V N 2.070 121.986 119.914 0.004 0.000 2.688 9 V HA -0.231 3.890 4.120 0.000 0.000 0.256 9 V C 2.262 178.360 176.094 0.007 0.000 1.084 9 V CA 1.671 63.975 62.300 0.006 0.000 1.103 9 V CB -0.401 31.425 31.823 0.005 0.000 0.688 9 V HN 0.385 nan 8.190 nan 0.000 0.480 10 E N 0.294 120.496 120.200 0.004 0.000 2.112 10 E HA -0.222 4.128 4.350 0.000 0.000 0.190 10 E C 2.241 178.846 176.600 0.008 0.000 0.979 10 E CA 1.172 57.574 56.400 0.002 0.000 0.814 10 E CB 0.097 29.794 29.700 -0.004 0.000 0.762 10 E HN 0.781 nan 8.360 nan 0.000 0.460 11 E N 0.697 120.902 120.200 0.007 0.000 2.038 11 E HA -0.214 4.136 4.350 0.000 0.000 0.195 11 E C 2.412 179.024 176.600 0.021 0.000 1.000 11 E CA 1.165 57.571 56.400 0.010 0.000 0.803 11 E CB -0.188 29.515 29.700 0.006 0.000 0.750 11 E HN 0.259 nan 8.360 nan 0.000 0.448 12 L N 0.527 121.762 121.223 0.021 0.000 2.042 12 L HA -0.214 4.126 4.340 0.000 0.000 0.210 12 L C 2.690 179.585 176.870 0.041 0.000 1.076 12 L CA 0.986 55.842 54.840 0.028 0.000 0.749 12 L CB -0.260 41.812 42.059 0.022 0.000 0.893 12 L HN 0.305 nan 8.230 nan 0.000 0.432 13 L N -1.635 119.609 121.223 0.036 0.000 2.093 13 L HA -0.218 4.122 4.340 0.000 0.000 0.208 13 L C 2.733 179.645 176.870 0.071 0.000 1.085 13 L CA 1.032 55.898 54.840 0.044 0.000 0.755 13 L CB -0.285 41.786 42.059 0.020 0.000 0.904 13 L HN 0.193 nan 8.230 nan 0.000 0.435 14 S N -0.510 115.225 115.700 0.059 0.000 2.355 14 S HA -0.141 4.330 4.470 0.000 0.000 0.222 14 S C 1.944 176.629 174.600 0.142 0.000 1.031 14 S CA 1.132 59.381 58.200 0.082 0.000 0.993 14 S CB 0.061 63.283 63.200 0.038 0.000 0.859 14 S HN 0.308 nan 8.310 nan 0.000 0.453 15 K N 0.569 121.028 120.400 0.098 0.000 2.097 15 K HA -0.100 4.220 4.320 0.000 0.000 0.205 15 K C 2.308 178.989 176.600 0.135 0.000 1.050 15 K CA 1.133 57.481 56.287 0.103 0.000 0.938 15 K CB -0.279 32.255 32.500 0.055 0.000 0.718 15 K HN 0.249 nan 8.250 nan 0.000 0.442 16 Q N 0.823 120.694 119.800 0.117 0.000 2.061 16 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 16 Q C 1.932 178.011 176.000 0.130 0.000 0.984 16 Q CA 1.663 57.528 55.803 0.103 0.000 0.846 16 Q CB -0.510 28.279 28.738 0.084 0.000 0.902 16 Q HN 0.391 nan 8.270 nan 0.000 0.421 17 Y N -0.058 120.273 120.300 0.052 0.000 2.145 17 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 17 Y C 2.419 178.357 175.900 0.062 0.000 1.145 17 Y CA 2.391 60.520 58.100 0.048 0.000 1.148 17 Y CB -0.699 37.793 38.460 0.054 0.000 0.981 17 Y HN 0.421 nan 8.280 nan 0.000 0.507 18 H N 0.169 119.243 119.070 0.007 0.000 2.321 18 H HA -0.165 4.392 4.556 0.001 0.000 0.300 18 H C 2.237 177.489 175.328 -0.126 0.000 1.087 18 H CA 2.263 58.247 56.048 -0.106 0.000 1.319 18 H CB -0.320 29.461 29.762 0.030 0.000 1.379 18 H HN 0.439 nan 8.280 nan 0.000 0.501 19 L N 0.665 121.899 121.223 0.019 0.000 2.079 19 L HA -0.175 4.165 4.340 0.000 0.000 0.210 19 L C 2.599 179.414 176.870 -0.092 0.000 1.081 19 L CA 1.418 56.245 54.840 -0.023 0.000 0.752 19 L CB -0.267 41.808 42.059 0.026 0.000 0.896 19 L HN 0.342 nan 8.230 nan 0.000 0.433 20 E N -0.432 119.706 120.200 -0.105 0.000 2.150 20 E HA -0.162 4.188 4.350 0.000 0.000 0.193 20 E C 1.835 178.327 176.600 -0.180 0.000 0.985 20 E CA 0.720 57.053 56.400 -0.111 0.000 0.814 20 E CB -0.003 29.648 29.700 -0.083 0.000 0.752 20 E HN 0.494 nan 8.360 nan 0.000 0.466 21 N N 1.039 119.558 118.700 -0.303 0.000 2.106 21 N HA -0.138 4.602 4.740 0.000 0.000 0.188 21 N C 1.618 176.969 175.510 -0.265 0.000 1.029 21 N CA 0.841 53.685 53.050 -0.344 0.000 0.848 21 N CB -0.167 38.020 38.487 -0.499 0.000 1.007 21 N HN 0.158 nan 8.380 nan 0.000 0.423 22 E N 0.691 120.720 120.200 -0.285 0.000 2.085 22 E HA -0.093 4.257 4.350 0.000 0.000 0.194 22 E C 2.059 178.590 176.600 -0.115 0.000 0.994 22 E CA 0.713 56.995 56.400 -0.198 0.000 0.801 22 E CB -0.272 29.325 29.700 -0.173 0.000 0.743 22 E HN 0.136 nan 8.360 nan 0.000 0.453 23 V N 1.295 121.150 119.914 -0.099 0.000 2.488 23 V HA -0.150 3.970 4.120 0.000 0.000 0.246 23 V C 2.397 178.452 176.094 -0.064 0.000 1.046 23 V CA 1.400 63.661 62.300 -0.066 0.000 1.053 23 V CB -0.647 31.145 31.823 -0.053 0.000 0.679 23 V HN 0.225 nan 8.190 nan 0.000 0.458 24 A N -0.168 122.603 122.820 -0.081 0.000 1.940 24 A HA -0.251 4.069 4.320 0.000 0.000 0.219 24 A C 2.401 179.948 177.584 -0.062 0.000 1.176 24 A CA 2.042 54.037 52.037 -0.070 0.000 0.631 24 A CB -0.485 18.463 19.000 -0.087 0.000 0.814 24 A HN 0.460 nan 8.150 nan 0.000 0.446 25 R N -0.726 119.730 120.500 -0.074 0.000 2.055 25 R HA 0.041 4.381 4.340 0.000 0.000 0.228 25 R C 2.106 178.378 176.300 -0.046 0.000 1.143 25 R CA 1.277 57.340 56.100 -0.061 0.000 0.945 25 R CB -0.461 29.795 30.300 -0.073 0.000 0.841 25 R HN 0.517 nan 8.270 nan 0.000 0.429 26 L N 0.931 122.126 121.223 -0.047 0.000 2.137 26 L HA -0.271 4.069 4.340 0.000 0.000 0.213 26 L C 2.432 179.285 176.870 -0.028 0.000 1.085 26 L CA 1.541 56.360 54.840 -0.034 0.000 0.760 26 L CB -0.299 41.740 42.059 -0.033 0.000 0.893 26 L HN 0.267 nan 8.230 nan 0.000 0.434 27 K N -0.003 120.378 120.400 -0.031 0.000 2.001 27 K HA -0.191 4.129 4.320 0.000 0.000 0.208 27 K C 2.164 178.751 176.600 -0.022 0.000 1.048 27 K CA 1.422 57.694 56.287 -0.025 0.000 0.932 27 K CB 0.012 32.496 32.500 -0.027 0.000 0.715 27 K HN 0.158 nan 8.250 nan 0.000 0.437 28 K N 0.688 121.073 120.400 -0.025 0.000 2.097 28 K HA -0.036 4.284 4.320 0.000 0.000 0.206 28 K C 1.858 178.447 176.600 -0.019 0.000 1.049 28 K CA 0.861 57.136 56.287 -0.021 0.000 0.933 28 K CB 0.030 32.516 32.500 -0.023 0.000 0.717 28 K HN 0.089 nan 8.250 nan 0.000 0.442 29 L N 0.436 121.646 121.223 -0.021 0.000 2.456 29 L HA -0.101 4.240 4.340 0.000 0.000 0.224 29 L C 1.388 178.249 176.870 -0.015 0.000 1.148 29 L CA 0.797 55.626 54.840 -0.018 0.000 0.825 29 L CB 0.085 42.132 42.059 -0.020 0.000 0.937 29 L HN 0.037 nan 8.230 nan 0.000 0.450 30 V N -1.654 118.252 119.914 -0.015 0.000 3.556 30 V HA 0.294 4.414 4.120 0.000 0.000 0.287 30 V C 1.504 177.592 176.094 -0.011 0.000 1.422 30 V CA 0.822 63.115 62.300 -0.012 0.000 1.038 30 V CB 0.801 32.616 31.823 -0.012 0.000 0.850 30 V HN 0.576 nan 8.190 nan 0.000 0.437 31 G N 0.391 109.184 108.800 -0.012 0.000 2.383 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.229 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.229 31 G C 0.344 175.237 174.900 -0.011 0.000 1.089 31 G CA 0.223 45.317 45.100 -0.010 0.000 0.640 31 G HN 0.429 nan 8.290 nan 0.000 0.510 32 E N 0.000 120.193 120.200 -0.011 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.393 56.400 -0.011 0.000 0.000 32 E CB 0.000 29.693 29.700 -0.011 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000