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 1pv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKLSDELLI ESYFKATEMN LNRDFIELIE NEIKRRSLGH IISVSS 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 M HA 0.000 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 R N -0.813 119.694 120.500 0.013 0.000 2.057 2 R HA -0.073 4.267 4.340 0.000 0.000 0.224 2 R C -0.245 176.054 176.300 -0.002 0.000 1.136 2 R CA 1.390 57.492 56.100 0.004 0.000 0.968 2 R CB 0.442 30.747 30.300 0.008 0.000 0.863 2 R HN -0.296 7.987 8.270 0.022 0.000 0.433 3 K N -0.255 120.146 120.400 0.001 0.000 2.463 3 K HA 0.136 4.451 4.320 -0.008 0.000 0.255 3 K C -1.362 175.236 176.600 -0.003 0.000 0.942 3 K CA -0.271 56.014 56.287 -0.003 0.000 0.814 3 K CB 0.495 32.994 32.500 -0.001 0.000 1.122 3 K HN -0.264 7.991 8.250 0.007 0.000 0.425 4 L N 0.298 121.514 121.223 -0.011 0.000 2.731 4 L HA 0.215 4.551 4.340 -0.008 0.000 0.256 4 L C -1.550 175.305 176.870 -0.025 0.000 0.947 4 L CA -1.040 53.792 54.840 -0.014 0.000 0.914 4 L CB 1.198 43.250 42.059 -0.012 0.000 1.470 4 L HN -0.121 8.100 8.230 -0.015 0.000 0.421 5 S N -0.737 114.948 115.700 -0.025 0.000 2.573 5 S HA -0.018 4.435 4.470 -0.029 0.000 0.277 5 S C 0.531 175.100 174.600 -0.052 0.000 1.346 5 S CA -0.064 58.116 58.200 -0.033 0.000 1.034 5 S CB 1.523 64.706 63.200 -0.028 0.000 0.879 5 S HN -0.009 8.289 8.310 -0.019 0.000 0.528 6 D N 3.344 123.710 120.400 -0.057 0.000 2.178 6 D HA -0.316 4.270 4.640 -0.090 0.000 0.201 6 D C 2.127 178.353 176.300 -0.123 0.000 0.980 6 D CA 3.536 57.485 54.000 -0.084 0.000 0.842 6 D CB -0.154 40.607 40.800 -0.065 0.000 0.948 6 D HN 0.540 8.884 8.370 -0.044 0.000 0.472 7 E N -1.196 118.945 120.200 -0.098 0.000 2.077 7 E HA -0.225 4.033 4.350 -0.154 0.000 0.193 7 E C 1.945 178.472 176.600 -0.121 0.000 0.989 7 E CA 3.067 59.399 56.400 -0.113 0.000 0.800 7 E CB -0.245 29.416 29.700 -0.066 0.000 0.746 7 E HN 0.382 8.678 8.360 -0.070 0.022 0.452 8 L N -1.378 119.796 121.223 -0.082 0.000 2.127 8 L HA -0.190 4.120 4.340 -0.051 0.000 0.203 8 L C 2.245 179.070 176.870 -0.075 0.000 1.080 8 L CA 2.730 57.535 54.840 -0.058 0.000 0.768 8 L CB 0.102 42.145 42.059 -0.025 0.000 0.924 8 L HN -0.751 7.345 8.230 -0.067 0.094 0.444 9 L N -0.184 120.983 121.223 -0.093 0.000 2.046 9 L HA -0.327 3.958 4.340 -0.091 0.000 0.208 9 L C 1.803 178.581 176.870 -0.154 0.000 1.077 9 L CA 3.604 58.378 54.840 -0.110 0.000 0.747 9 L CB -0.074 41.922 42.059 -0.105 0.000 0.896 9 L HN 0.487 8.550 8.230 -0.087 0.115 0.432 10 I N -2.327 118.096 120.570 -0.245 0.000 2.439 10 I HA -0.527 3.450 4.170 -0.322 0.000 0.251 10 I C 1.527 177.311 176.117 -0.555 0.000 1.139 10 I CA 4.263 65.284 61.300 -0.466 0.000 1.438 10 I CB -0.379 37.216 38.000 -0.675 0.000 1.085 10 I HN 0.488 8.442 8.210 -0.224 0.122 0.427 11 E N 0.002 120.004 120.200 -0.330 0.000 2.204 11 E HA -0.331 3.925 4.350 -0.156 0.000 0.195 11 E C 2.727 179.330 176.600 0.006 0.000 0.990 11 E CA 3.306 59.621 56.400 -0.143 0.000 0.821 11 E CB -0.864 28.796 29.700 -0.066 0.000 0.750 11 E HN -0.327 7.688 8.360 -0.262 0.188 0.477 12 S N 0.531 116.232 115.700 0.000 0.000 2.357 12 S HA -0.223 4.329 4.470 0.137 0.000 0.221 12 S C 1.747 176.409 174.600 0.103 0.000 1.031 12 S CA 3.744 61.986 58.200 0.071 0.000 0.982 12 S CB -0.055 63.139 63.200 -0.010 0.000 0.853 12 S HN -0.212 7.923 8.310 -0.061 0.138 0.458 13 Y N 2.847 123.124 120.300 -0.039 0.000 2.181 13 Y HA -0.419 4.134 4.550 0.004 0.000 0.288 13 Y C 1.348 177.412 175.900 0.273 0.000 1.146 13 Y CA 3.534 61.674 58.100 0.068 0.000 1.164 13 Y CB -0.081 38.421 38.460 0.069 0.000 0.982 13 Y HN -0.608 7.737 8.280 0.107 0.000 0.515 14 F N -2.210 117.749 119.950 0.015 0.000 2.128 14 F HA -0.169 4.286 4.527 -0.121 0.000 0.295 14 F C 2.418 178.179 175.800 -0.064 0.000 1.100 14 F CA 0.774 58.745 58.000 -0.049 0.000 1.260 14 F CB -0.796 38.216 39.000 0.021 0.000 1.009 14 F HN 0.511 8.920 8.300 0.381 0.119 0.476 15 K N -0.767 119.748 120.400 0.192 0.000 2.057 15 K HA -0.461 3.917 4.320 0.096 0.000 0.207 15 K C 2.069 178.711 176.600 0.070 0.000 1.049 15 K CA 3.606 59.960 56.287 0.111 0.000 0.931 15 K CB -0.177 32.390 32.500 0.112 0.000 0.714 15 K HN 0.372 8.624 8.250 0.213 0.126 0.440 16 A N -2.105 120.762 122.820 0.079 0.000 1.933 16 A HA -0.300 4.079 4.320 0.098 0.000 0.218 16 A C 1.926 179.494 177.584 -0.028 0.000 1.175 16 A CA 3.224 55.301 52.037 0.066 0.000 0.628 16 A CB -0.604 18.471 19.000 0.127 0.000 0.814 16 A HN 0.511 8.608 8.150 0.104 0.115 0.444 17 T N -4.083 110.400 114.554 -0.119 0.000 2.867 17 T HA -0.313 3.944 4.350 -0.154 0.000 0.268 17 T C 1.972 176.619 174.700 -0.087 0.000 1.057 17 T CA 3.407 65.411 62.100 -0.161 0.000 1.136 17 T CB -0.094 68.606 68.868 -0.281 0.000 0.874 17 T HN -0.524 7.535 8.240 -0.135 0.100 0.466 18 E N 0.695 120.864 120.200 -0.052 0.000 2.076 18 E HA -0.153 4.170 4.350 -0.044 0.000 0.190 18 E C 1.525 178.116 176.600 -0.016 0.000 0.979 18 E CA 2.375 58.757 56.400 -0.031 0.000 0.807 18 E CB 0.481 30.175 29.700 -0.009 0.000 0.761 18 E HN -0.683 7.535 8.360 -0.037 0.120 0.454 19 M N -5.576 114.023 119.600 -0.001 0.000 2.558 19 M HA -0.017 4.463 4.480 0.000 0.000 0.255 19 M C 0.082 176.382 176.300 0.000 0.000 1.113 19 M CA 1.422 56.724 55.300 0.004 0.000 1.097 19 M CB 1.308 33.918 32.600 0.017 0.000 1.426 19 M HN -0.195 8.099 8.290 0.006 0.000 0.488 20 N N -2.984 115.713 118.700 -0.005 0.000 2.861 20 N HA -0.346 4.392 4.740 -0.016 -0.008 0.247 20 N C -1.042 174.476 175.510 0.014 0.000 1.117 20 N CA 0.827 53.875 53.050 -0.005 0.000 0.703 20 N CB -2.529 35.954 38.487 -0.006 0.000 1.052 20 N HN 0.051 8.200 8.380 -0.013 0.223 0.555 21 L N -0.189 121.055 121.223 0.034 0.000 2.492 21 L HA -0.136 4.225 4.340 0.034 0.000 0.280 21 L C -0.599 176.317 176.870 0.076 0.000 1.240 21 L CA 0.299 55.177 54.840 0.064 0.000 0.831 21 L CB 0.876 43.020 42.059 0.141 0.000 1.100 21 L HN -0.178 7.960 8.230 0.032 0.111 0.505 22 N N 0.400 119.142 118.700 0.071 0.000 2.225 22 N HA -0.289 4.480 4.740 0.050 0.000 0.257 22 N C 1.422 177.002 175.510 0.116 0.000 1.252 22 N CA 1.371 54.467 53.050 0.076 0.000 0.833 22 N CB 0.585 39.107 38.487 0.059 0.000 1.068 22 N HN 0.230 8.635 8.380 0.041 0.000 0.468 23 R N 5.475 126.025 120.500 0.084 0.000 2.159 23 R HA -0.367 4.023 4.340 0.084 0.000 0.237 23 R C 1.463 177.831 176.300 0.113 0.000 1.131 23 R CA 3.258 59.410 56.100 0.086 0.000 0.982 23 R CB 0.025 30.360 30.300 0.060 0.000 0.868 23 R HN 0.525 8.832 8.270 0.062 0.000 0.453 24 D N -1.086 119.386 120.400 0.121 0.000 2.144 24 D HA -0.254 4.447 4.640 0.102 0.000 0.199 24 D C 2.116 178.538 176.300 0.203 0.000 0.984 24 D CA 4.465 58.545 54.000 0.133 0.000 0.834 24 D CB -0.209 40.660 40.800 0.115 0.000 0.955 24 D HN -0.364 8.331 8.370 0.106 -0.261 0.465 25 F N 0.848 120.827 119.950 0.048 0.000 2.163 25 F HA -0.178 4.382 4.527 0.054 0.000 0.297 25 F C 1.266 177.127 175.800 0.102 0.000 1.094 25 F CA 2.821 60.857 58.000 0.059 0.000 1.290 25 F CB 0.335 39.362 39.000 0.044 0.000 1.017 25 F HN -0.722 7.675 8.300 0.318 0.094 0.483 26 I N -0.217 120.460 120.570 0.177 0.000 2.226 26 I HA -0.695 3.571 4.170 0.159 0.000 0.245 26 I C 1.954 178.206 176.117 0.225 0.000 1.100 26 I CA 4.634 66.032 61.300 0.164 0.000 1.374 26 I CB -0.322 37.737 38.000 0.098 0.000 1.057 26 I HN 0.056 8.405 8.210 0.231 0.000 0.413 27 E N -0.548 119.736 120.200 0.139 0.000 2.158 27 E HA -0.252 4.168 4.350 0.117 0.000 0.191 27 E C 2.418 179.036 176.600 0.029 0.000 0.982 27 E CA 2.861 59.317 56.400 0.094 0.000 0.823 27 E CB 0.167 29.912 29.700 0.075 0.000 0.766 27 E HN 0.051 8.375 8.360 0.130 0.113 0.468 28 L N 0.362 121.593 121.223 0.014 0.000 2.027 28 L HA -0.303 4.030 4.340 -0.012 0.000 0.206 28 L C 1.759 178.559 176.870 -0.118 0.000 1.074 28 L CA 3.405 58.224 54.840 -0.034 0.000 0.745 28 L CB 0.050 42.114 42.059 0.008 0.000 0.898 28 L HN -0.082 7.985 8.230 0.049 0.192 0.433 29 I N -2.696 117.752 120.570 -0.204 0.000 2.394 29 I HA -0.542 3.483 4.170 -0.243 0.000 0.251 29 I C 1.818 177.820 176.117 -0.193 0.000 1.136 29 I CA 4.380 65.546 61.300 -0.224 0.000 1.425 29 I CB -0.323 37.525 38.000 -0.253 0.000 1.079 29 I HN 0.515 8.476 8.210 -0.223 0.115 0.425 30 E N 0.219 120.310 120.200 -0.181 0.000 2.158 30 E HA -0.277 3.719 4.350 -0.590 0.000 0.191 30 E C 2.356 178.842 176.600 -0.190 0.000 0.982 30 E CA 3.155 59.344 56.400 -0.351 0.000 0.823 30 E CB -0.340 29.187 29.700 -0.288 0.000 0.766 30 E HN -0.299 7.923 8.360 -0.049 0.108 0.468 31 N N -0.408 118.228 118.700 -0.106 0.000 2.244 31 N HA -0.273 4.429 4.740 -0.063 0.000 0.183 31 N C 2.226 177.691 175.510 -0.074 0.000 1.016 31 N CA 3.210 56.218 53.050 -0.069 0.000 0.866 31 N CB 0.162 38.627 38.487 -0.037 0.000 0.980 31 N HN 0.310 8.436 8.380 -0.085 0.203 0.430 32 E N 1.174 121.319 120.200 -0.092 0.000 2.060 32 E HA -0.147 4.168 4.350 -0.059 0.000 0.189 32 E C 2.077 178.624 176.600 -0.089 0.000 0.974 32 E CA 2.763 59.115 56.400 -0.080 0.000 0.808 32 E CB -0.040 29.610 29.700 -0.083 0.000 0.768 32 E HN -0.558 7.712 8.360 -0.110 0.024 0.453 33 I N -0.270 120.224 120.570 -0.127 0.000 2.361 33 I HA -0.572 3.541 4.170 -0.096 0.000 0.251 33 I C 1.553 177.613 176.117 -0.095 0.000 1.133 33 I CA 4.269 65.494 61.300 -0.125 0.000 1.413 33 I CB -0.225 37.656 38.000 -0.199 0.000 1.073 33 I HN -0.352 7.763 8.210 -0.158 0.000 0.424 34 K N -1.013 119.325 120.400 -0.103 0.000 2.031 34 K HA -0.295 3.987 4.320 -0.063 0.000 0.205 34 K C 2.862 179.433 176.600 -0.049 0.000 1.049 34 K CA 3.450 59.694 56.287 -0.071 0.000 0.939 34 K CB -0.393 32.065 32.500 -0.071 0.000 0.717 34 K HN 0.227 8.279 8.250 -0.125 0.123 0.438 35 R N -0.983 119.488 120.500 -0.048 0.000 2.189 35 R HA -0.177 4.144 4.340 -0.032 0.000 0.223 35 R C 1.924 178.204 176.300 -0.035 0.000 1.092 35 R CA 2.153 58.232 56.100 -0.036 0.000 0.989 35 R CB -0.033 30.248 30.300 -0.033 0.000 0.876 35 R HN -0.614 7.622 8.270 -0.057 0.000 0.457 36 R N -2.801 117.675 120.500 -0.039 0.000 2.319 36 R HA 0.018 4.340 4.340 -0.030 0.000 0.204 36 R C -0.079 176.205 176.300 -0.028 0.000 0.954 36 R CA 0.307 56.387 56.100 -0.033 0.000 1.066 36 R CB -0.034 30.243 30.300 -0.038 0.000 0.991 36 R HN -0.286 7.816 8.270 -0.048 0.139 0.486 37 S N -2.361 113.321 115.700 -0.030 0.000 3.635 37 S HA -0.370 4.077 4.470 -0.039 0.000 0.328 37 S C -0.268 174.321 174.600 -0.017 0.000 1.135 37 S CA 1.210 59.388 58.200 -0.037 0.000 0.942 37 S CB -0.648 62.522 63.200 -0.050 0.000 0.930 37 S HN -0.250 7.852 8.310 -0.033 0.189 0.512 38 L N -0.455 120.784 121.223 0.026 0.000 3.202 38 L HA 0.406 4.908 4.340 0.270 0.000 0.278 38 L C -0.103 176.852 176.870 0.142 0.000 1.268 38 L CA -1.208 53.713 54.840 0.135 0.000 1.034 38 L CB 0.907 42.999 42.059 0.055 0.000 1.407 38 L HN -0.130 8.079 8.230 -0.004 0.019 0.581 39 G N -1.619 107.234 108.800 0.087 0.000 2.679 39 G HA2 -0.278 3.667 3.960 -0.025 0.000 0.212 39 G HA3 -0.278 3.691 3.960 0.016 0.000 0.212 39 G C -0.074 174.900 174.900 0.123 0.000 1.137 39 G CA 1.227 46.353 45.100 0.045 0.000 0.787 39 G HN 0.261 8.518 8.290 0.052 0.065 0.534 40 H N -3.653 115.415 119.070 -0.002 0.000 2.448 40 H HA -0.146 4.421 4.556 0.019 0.000 0.292 40 H C 0.738 176.097 175.328 0.052 0.000 1.035 40 H CA 0.695 56.755 56.048 0.019 0.000 1.349 40 H CB -0.158 29.611 29.762 0.012 0.000 1.425 40 H HN -0.504 7.991 8.280 0.470 0.068 0.539 41 I N 0.296 120.682 120.570 -0.306 0.000 2.361 41 I HA -0.269 3.666 4.170 -0.392 0.000 0.251 41 I C -0.015 176.182 176.117 0.132 0.000 1.133 41 I CA 1.039 62.200 61.300 -0.233 0.000 1.413 41 I CB 0.824 38.727 38.000 -0.161 0.000 1.073 41 I HN -0.522 7.577 8.210 -0.023 0.097 0.424 42 I N -6.583 114.080 120.570 0.155 0.000 3.021 42 I HA 0.182 4.743 4.170 0.652 0.000 0.303 42 I C -0.037 176.172 176.117 0.154 0.000 1.044 42 I CA -1.267 60.211 61.300 0.298 0.000 1.266 42 I CB 0.489 38.549 38.000 0.099 0.000 1.447 42 I HN -0.799 7.431 8.210 0.067 0.020 0.593 43 S N 2.748 118.531 115.700 0.139 0.000 3.811 43 S HA 0.047 4.523 4.470 0.011 0.000 0.205 43 S C -0.987 173.658 174.600 0.076 0.000 1.445 43 S CA -0.509 57.715 58.200 0.041 0.000 1.097 43 S CB -1.156 62.016 63.200 -0.046 0.000 1.350 43 S HN 0.270 8.724 8.310 0.241 0.000 0.471 44 V N 2.918 122.875 119.914 0.073 0.000 3.046 44 V HA 0.258 4.415 4.120 0.062 0.000 0.316 44 V C -0.506 175.615 176.094 0.044 0.000 1.104 44 V CA -1.650 60.686 62.300 0.059 0.000 1.006 44 V CB 3.181 35.033 31.823 0.048 0.000 1.058 44 V HN -0.457 7.693 8.190 0.072 0.082 0.440 45 S N 3.600 119.320 115.700 0.035 0.000 2.567 45 S HA 0.218 4.707 4.470 0.032 0.000 0.262 45 S C 0.048 174.663 174.600 0.025 0.000 1.237 45 S CA -0.619 57.598 58.200 0.029 0.000 1.093 45 S CB -0.698 62.515 63.200 0.022 0.000 1.095 45 S HN 0.144 8.474 8.310 0.034 0.000 0.489 46 S N 0.000 115.717 115.700 0.029 0.000 2.498 46 S HA 0.000 4.478 4.470 0.014 0.000 0.327 46 S CA 0.000 58.212 58.200 0.019 0.000 1.107 46 S CB 0.000 63.213 63.200 0.022 0.000 0.593 46 S HN 0.000 8.334 8.310 0.040 0.000 0.517