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 1piq_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EILSKQYHIE NEIARIKKLI G 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 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 1.085 120.685 119.600 -0.001 0.000 2.175 2 M HA -0.059 4.422 4.480 0.001 0.000 0.264 2 M C 2.095 178.394 176.300 -0.002 0.000 1.063 2 M CA 1.571 56.870 55.300 -0.001 0.000 1.119 2 M CB -0.193 32.406 32.600 -0.001 0.000 1.377 2 M HN 0.089 nan 8.290 nan 0.000 0.415 3 K N 0.715 121.113 120.400 -0.002 0.000 2.097 3 K HA -0.192 4.129 4.320 0.001 0.000 0.206 3 K C 1.871 178.469 176.600 -0.003 0.000 1.049 3 K CA 1.461 57.747 56.287 -0.003 0.000 0.933 3 K CB 0.031 32.529 32.500 -0.003 0.000 0.717 3 K HN 0.407 nan 8.250 nan 0.000 0.442 4 Q N 0.300 120.099 119.800 -0.002 0.000 2.124 4 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 4 Q C 2.132 178.131 176.000 -0.001 0.000 0.977 4 Q CA 1.483 57.285 55.803 -0.002 0.000 0.850 4 Q CB -0.050 28.688 28.738 -0.001 0.000 0.901 4 Q HN 0.383 nan 8.270 nan 0.000 0.429 5 I N 0.707 121.277 120.570 -0.001 0.000 2.202 5 I HA -0.263 3.907 4.170 0.001 0.000 0.242 5 I C 1.968 178.085 176.117 -0.001 0.000 1.091 5 I CA 1.270 62.570 61.300 -0.000 0.000 1.368 5 I CB -0.197 37.803 38.000 0.000 0.000 1.058 5 I HN 0.219 nan 8.210 nan 0.000 0.410 6 E N 0.668 120.867 120.200 -0.002 0.000 2.110 6 E HA -0.229 4.122 4.350 0.001 0.000 0.193 6 E C 1.665 178.264 176.600 -0.003 0.000 0.988 6 E CA 1.258 57.656 56.400 -0.003 0.000 0.804 6 E CB -0.092 29.605 29.700 -0.004 0.000 0.745 6 E HN 0.446 nan 8.360 nan 0.000 0.458 7 D N 0.595 120.993 120.400 -0.003 0.000 2.144 7 D HA -0.142 4.498 4.640 0.001 0.000 0.200 7 D C 1.857 178.156 176.300 -0.002 0.000 0.978 7 D CA 1.019 55.017 54.000 -0.004 0.000 0.833 7 D CB -0.058 40.740 40.800 -0.004 0.000 0.961 7 D HN -0.062 nan 8.370 nan 0.000 0.470 8 K N 0.945 121.344 120.400 -0.001 0.000 2.057 8 K HA -0.004 4.317 4.320 0.001 0.000 0.206 8 K C 2.036 178.638 176.600 0.003 0.000 1.050 8 K CA 0.673 56.961 56.287 0.001 0.000 0.935 8 K CB -0.506 31.995 32.500 0.002 0.000 0.715 8 K HN 0.128 nan 8.250 nan 0.000 0.439 9 I N 0.727 121.298 120.570 0.002 0.000 2.286 9 I HA -0.269 3.902 4.170 0.001 0.000 0.248 9 I C 2.021 178.139 176.117 0.003 0.000 1.115 9 I CA 1.392 62.694 61.300 0.004 0.000 1.392 9 I CB -0.249 37.752 38.000 0.002 0.000 1.065 9 I HN 0.312 nan 8.210 nan 0.000 0.418 10 E N 0.681 120.880 120.200 -0.001 0.000 2.085 10 E HA -0.253 4.097 4.350 0.001 0.000 0.194 10 E C 2.066 178.666 176.600 0.001 0.000 0.994 10 E CA 1.360 57.758 56.400 -0.005 0.000 0.801 10 E CB -0.084 29.611 29.700 -0.009 0.000 0.743 10 E HN 0.545 nan 8.360 nan 0.000 0.453 11 E N 0.491 120.692 120.200 0.002 0.000 2.110 11 E HA -0.171 4.179 4.350 0.001 0.000 0.193 11 E C 2.165 178.775 176.600 0.016 0.000 0.988 11 E CA 0.793 57.196 56.400 0.006 0.000 0.804 11 E CB -0.088 29.613 29.700 0.002 0.000 0.745 11 E HN 0.295 nan 8.360 nan 0.000 0.458 12 I N 0.963 121.544 120.570 0.017 0.000 2.252 12 I HA -0.274 3.897 4.170 0.001 0.000 0.245 12 I C 2.311 178.451 176.117 0.039 0.000 1.102 12 I CA 0.980 62.295 61.300 0.026 0.000 1.385 12 I CB -0.172 37.841 38.000 0.020 0.000 1.064 12 I HN 0.104 nan 8.210 nan 0.000 0.414 13 L N -0.204 121.038 121.223 0.032 0.000 2.046 13 L HA -0.188 4.153 4.340 0.001 0.000 0.208 13 L C 2.666 179.578 176.870 0.070 0.000 1.077 13 L CA 1.182 56.047 54.840 0.041 0.000 0.747 13 L CB -0.544 41.522 42.059 0.012 0.000 0.896 13 L HN 0.162 nan 8.230 nan 0.000 0.432 14 S N -0.300 115.432 115.700 0.054 0.000 2.368 14 S HA -0.200 4.270 4.470 0.001 0.000 0.225 14 S C 1.953 176.641 174.600 0.147 0.000 1.030 14 S CA 1.409 59.660 58.200 0.086 0.000 0.999 14 S CB -0.156 63.069 63.200 0.040 0.000 0.844 14 S HN 0.225 nan 8.310 nan 0.000 0.459 15 K N 1.837 122.297 120.400 0.101 0.000 2.097 15 K HA -0.009 4.312 4.320 0.001 0.000 0.205 15 K C 2.166 178.859 176.600 0.156 0.000 1.050 15 K CA 1.331 57.689 56.287 0.118 0.000 0.938 15 K CB -0.462 32.079 32.500 0.067 0.000 0.718 15 K HN 0.365 nan 8.250 nan 0.000 0.442 16 Q N -1.223 118.653 119.800 0.127 0.000 2.124 16 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 16 Q C 1.794 177.885 176.000 0.152 0.000 0.977 16 Q CA 1.658 57.529 55.803 0.114 0.000 0.850 16 Q CB -0.288 28.505 28.738 0.092 0.000 0.901 16 Q HN 0.488 nan 8.270 nan 0.000 0.429 17 Y N -0.159 120.173 120.300 0.053 0.000 2.200 17 Y HA -0.260 4.290 4.550 0.001 0.000 0.290 17 Y C 2.173 178.110 175.900 0.062 0.000 1.137 17 Y CA 2.229 60.357 58.100 0.047 0.000 1.163 17 Y CB -0.438 38.050 38.460 0.046 0.000 0.988 17 Y HN 0.352 nan 8.280 nan 0.000 0.518 18 H N -0.224 118.882 119.070 0.059 0.000 2.321 18 H HA -0.153 4.404 4.556 0.001 0.000 0.300 18 H C 2.102 177.392 175.328 -0.063 0.000 1.087 18 H CA 2.521 58.553 56.048 -0.027 0.000 1.319 18 H CB -0.478 29.303 29.762 0.033 0.000 1.379 18 H HN 0.406 nan 8.280 nan 0.000 0.501 19 I N 0.418 120.975 120.570 -0.022 0.000 2.226 19 I HA -0.250 3.921 4.170 0.001 0.000 0.245 19 I C 2.181 178.219 176.117 -0.131 0.000 1.100 19 I CA 1.764 63.017 61.300 -0.079 0.000 1.374 19 I CB -0.276 37.731 38.000 0.011 0.000 1.057 19 I HN 0.439 nan 8.210 nan 0.000 0.413 20 E N 0.622 120.752 120.200 -0.117 0.000 2.110 20 E HA -0.199 4.152 4.350 0.001 0.000 0.193 20 E C 1.851 178.329 176.600 -0.203 0.000 0.988 20 E CA 1.071 57.391 56.400 -0.132 0.000 0.804 20 E CB -0.162 29.475 29.700 -0.106 0.000 0.745 20 E HN 0.478 nan 8.360 nan 0.000 0.458 21 N N 1.042 119.557 118.700 -0.308 0.000 2.188 21 N HA -0.131 4.610 4.740 0.001 0.000 0.184 21 N C 1.559 176.920 175.510 -0.249 0.000 1.018 21 N CA 0.888 53.753 53.050 -0.307 0.000 0.858 21 N CB -0.076 38.183 38.487 -0.381 0.000 0.989 21 N HN 0.289 nan 8.380 nan 0.000 0.426 22 E N 0.725 120.747 120.200 -0.297 0.000 2.077 22 E HA -0.092 4.259 4.350 0.001 0.000 0.193 22 E C 1.996 178.512 176.600 -0.139 0.000 0.989 22 E CA 0.676 56.938 56.400 -0.229 0.000 0.800 22 E CB -0.092 29.461 29.700 -0.245 0.000 0.746 22 E HN 0.340 nan 8.360 nan 0.000 0.452 23 I N 1.069 121.565 120.570 -0.124 0.000 2.226 23 I HA -0.268 3.903 4.170 0.001 0.000 0.245 23 I C 2.543 178.614 176.117 -0.077 0.000 1.100 23 I CA 0.879 62.130 61.300 -0.083 0.000 1.374 23 I CB -0.292 37.667 38.000 -0.068 0.000 1.057 23 I HN 0.086 nan 8.210 nan 0.000 0.413 24 A N 0.861 123.625 122.820 -0.094 0.000 1.933 24 A HA -0.203 4.118 4.320 0.001 0.000 0.218 24 A C 2.385 179.928 177.584 -0.069 0.000 1.175 24 A CA 1.447 53.437 52.037 -0.079 0.000 0.628 24 A CB -0.524 18.420 19.000 -0.094 0.000 0.814 24 A HN 0.335 nan 8.150 nan 0.000 0.444 25 R N -0.645 119.806 120.500 -0.080 0.000 2.092 25 R HA 0.006 4.347 4.340 0.001 0.000 0.231 25 R C 1.976 178.246 176.300 -0.050 0.000 1.119 25 R CA 1.460 57.522 56.100 -0.064 0.000 0.970 25 R CB -0.457 29.799 30.300 -0.072 0.000 0.864 25 R HN 0.566 nan 8.270 nan 0.000 0.440 26 I N 1.119 121.658 120.570 -0.052 0.000 2.252 26 I HA -0.268 3.902 4.170 0.001 0.000 0.245 26 I C 2.156 178.253 176.117 -0.033 0.000 1.102 26 I CA 1.403 62.679 61.300 -0.039 0.000 1.385 26 I CB -0.211 37.765 38.000 -0.039 0.000 1.064 26 I HN 0.115 nan 8.210 nan 0.000 0.414 27 K N 0.782 121.161 120.400 -0.036 0.000 2.097 27 K HA -0.228 4.093 4.320 0.001 0.000 0.206 27 K C 2.161 178.745 176.600 -0.025 0.000 1.049 27 K CA 1.219 57.489 56.287 -0.029 0.000 0.933 27 K CB -0.171 32.311 32.500 -0.030 0.000 0.717 27 K HN 0.253 nan 8.250 nan 0.000 0.442 28 K N 1.187 121.570 120.400 -0.029 0.000 2.057 28 K HA -0.142 4.179 4.320 0.001 0.000 0.206 28 K C 2.163 178.751 176.600 -0.020 0.000 1.050 28 K CA 0.799 57.071 56.287 -0.024 0.000 0.935 28 K CB -0.053 32.431 32.500 -0.027 0.000 0.715 28 K HN -0.023 nan 8.250 nan 0.000 0.439 29 L N 1.916 123.126 121.223 -0.022 0.000 2.083 29 L HA -0.097 4.244 4.340 0.001 0.000 0.209 29 L C 1.928 178.789 176.870 -0.015 0.000 1.083 29 L CA 1.523 56.352 54.840 -0.018 0.000 0.752 29 L CB -0.245 41.802 42.059 -0.019 0.000 0.899 29 L HN 0.386 nan 8.230 nan 0.000 0.433 30 I N -3.334 117.226 120.570 -0.016 0.000 3.793 30 I HA 0.335 4.506 4.170 0.001 0.000 0.315 30 I C 1.105 177.215 176.117 -0.012 0.000 1.275 30 I CA 0.043 61.335 61.300 -0.013 0.000 1.214 30 I CB -1.054 36.938 38.000 -0.014 0.000 1.018 30 I HN 0.127 nan 8.210 nan 0.000 0.439 31 G N 0.000 108.792 108.800 -0.013 0.000 5.446 31 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 31 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925