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 2nz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDLASIFN VNHALcAAHc IARRYRGGYc NSKAVcVcRN 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 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 T N 0.561 115.074 114.554 -0.068 0.000 2.639 2 T HA -0.142 4.107 4.350 -0.168 0.000 0.261 2 T C 0.325 174.753 174.700 -0.453 0.000 1.053 2 T CA 3.108 65.085 62.100 -0.204 0.000 1.158 2 T CB 0.297 69.079 68.868 -0.143 0.000 0.863 2 T HN 0.095 8.299 8.240 -0.061 0.000 0.413 3 c N -1.953 116.503 118.600 -0.240 0.000 3.129 3 c HA -0.020 4.571 4.570 -0.108 -0.086 0.341 3 c C -2.391 171.673 174.090 -0.043 0.000 3.256 3 c CA 0.015 56.239 56.329 -0.175 0.000 1.162 3 c CB 0.976 43.326 42.510 -0.267 0.000 3.568 3 c HN -0.275 7.873 8.230 -0.138 0.000 0.390 4 D N 0.728 121.126 120.400 -0.004 0.000 3.484 4 D HA 0.273 4.919 4.640 0.010 0.000 0.315 4 D C 0.910 177.238 176.300 0.046 0.000 1.516 4 D CA 0.162 54.175 54.000 0.023 0.000 0.755 4 D CB 1.381 42.203 40.800 0.037 0.000 1.306 4 D HN 0.278 8.651 8.370 0.005 0.000 0.615 5 L N -0.192 121.058 121.223 0.045 0.000 3.530 5 L HA -0.596 3.810 4.340 0.054 -0.034 0.357 5 L C -0.849 176.091 176.870 0.117 0.000 2.051 5 L CA 2.869 57.747 54.840 0.063 0.000 2.804 5 L CB -0.597 41.488 42.059 0.043 0.000 1.640 5 L HN -0.004 8.284 8.230 0.023 -0.044 0.757 6 A N -1.954 120.958 122.820 0.154 0.000 1.738 6 A HA -0.544 3.943 4.320 0.278 0.000 0.336 6 A C 0.045 177.786 177.584 0.261 0.000 1.830 6 A CA 2.352 54.573 52.037 0.306 0.000 1.071 6 A CB -1.276 18.002 19.000 0.463 0.000 1.468 6 A HN 0.274 8.392 8.150 0.114 0.100 0.710 7 S N -2.792 112.954 115.700 0.076 0.000 6.442 7 S HA -0.003 4.394 4.470 -0.121 0.000 0.141 7 S C -1.116 173.275 174.600 -0.349 0.000 1.442 7 S CA 0.134 58.186 58.200 -0.247 0.000 0.962 7 S CB 0.409 63.305 63.200 -0.506 0.000 1.474 7 S HN -0.113 8.273 8.310 0.165 0.023 0.517 8 I N 3.912 124.050 120.570 -0.719 0.000 3.801 8 I HA 0.074 4.116 4.170 -0.213 0.000 0.338 8 I C -0.985 174.945 176.117 -0.312 0.000 1.513 8 I CA 0.821 61.870 61.300 -0.418 0.000 1.197 8 I CB -0.332 37.470 38.000 -0.329 0.000 1.300 8 I HN 0.092 7.561 8.210 -1.234 0.000 0.433 9 F N -4.262 115.703 119.950 0.025 0.000 2.455 9 F HA 0.316 4.856 4.527 0.022 0.000 0.365 9 F C -0.871 174.959 175.800 0.050 0.000 1.365 9 F CA -2.695 55.321 58.000 0.027 0.000 1.038 9 F CB -2.072 36.939 39.000 0.018 0.000 1.408 9 F HN -0.421 7.707 8.300 -0.113 0.104 0.498 10 N N 2.783 121.684 118.700 0.336 0.000 2.348 10 N HA -0.373 4.557 4.740 0.317 0.000 0.185 10 N C 1.128 176.835 175.510 0.327 0.000 1.019 10 N CA 2.686 55.910 53.050 0.289 0.000 0.880 10 N CB 0.103 38.703 38.487 0.188 0.000 0.965 10 N HN 0.314 8.818 8.380 0.207 0.000 0.437 11 V N -7.209 112.833 119.914 0.214 0.000 3.330 11 V HA -0.282 3.824 4.120 -0.023 0.000 0.273 11 V C -0.464 175.615 176.094 -0.025 0.000 1.179 11 V CA 1.714 64.043 62.300 0.047 0.000 1.174 11 V CB -1.864 29.963 31.823 0.007 0.000 0.794 11 V HN -0.134 8.127 8.190 0.195 0.046 0.527 12 N N 0.786 119.555 118.700 0.116 0.000 3.117 12 N HA -0.263 4.465 4.740 -0.020 0.000 0.323 12 N C -0.733 174.844 175.510 0.111 0.000 1.245 12 N CA 0.579 53.652 53.050 0.040 0.000 1.191 12 N CB -1.703 36.756 38.487 -0.047 0.000 1.451 12 N HN -0.102 8.195 8.380 0.199 0.202 0.555 13 H N -5.294 113.778 119.070 0.003 0.000 2.721 13 H HA 0.401 4.947 4.556 -0.017 0.000 0.184 13 H C -0.185 175.155 175.328 0.019 0.000 0.894 13 H CA 1.131 57.184 56.048 0.008 0.000 0.856 13 H CB 0.743 30.527 29.762 0.037 0.000 0.988 13 H HN 0.036 8.108 8.280 -0.194 0.092 0.520 14 A N 1.210 123.688 122.820 -0.570 0.000 1.898 14 A HA -0.148 4.080 4.320 -0.152 0.000 0.214 14 A C 1.367 178.870 177.584 -0.134 0.000 1.183 14 A CA 3.043 54.894 52.037 -0.311 0.000 0.622 14 A CB -0.041 18.730 19.000 -0.382 0.000 0.824 14 A HN -0.467 7.082 8.150 -1.001 0.000 0.444 15 L N -2.673 118.472 121.223 -0.130 0.000 1.994 15 L HA -0.307 4.003 4.340 -0.049 0.000 0.208 15 L C 2.063 178.913 176.870 -0.034 0.000 1.071 15 L CA 2.962 57.764 54.840 -0.063 0.000 0.745 15 L CB -1.275 40.751 42.059 -0.055 0.000 0.892 15 L HN -0.609 7.511 8.230 -0.183 0.000 0.431 16 c N -5.494 113.081 118.600 -0.040 0.000 2.429 16 c HA -0.186 4.365 4.570 -0.033 0.000 0.277 16 c C 2.257 176.345 174.090 -0.002 0.000 1.262 16 c CA 0.938 57.247 56.329 -0.032 0.000 1.733 16 c CB -1.832 40.645 42.510 -0.055 0.000 2.010 16 c HN 0.008 8.204 8.230 -0.055 0.000 0.483 17 A N 1.983 124.808 122.820 0.008 0.000 1.978 17 A HA -0.234 4.111 4.320 0.042 0.000 0.220 17 A C 1.517 179.136 177.584 0.057 0.000 1.170 17 A CA 2.674 54.736 52.037 0.042 0.000 0.636 17 A CB -0.710 18.328 19.000 0.064 0.000 0.810 17 A HN -0.347 7.801 8.150 -0.005 0.000 0.448 18 A N -1.162 121.682 122.820 0.041 0.000 1.903 18 A HA -0.428 3.911 4.320 0.032 0.000 0.219 18 A C 1.642 179.262 177.584 0.060 0.000 1.191 18 A CA 3.288 55.349 52.037 0.040 0.000 0.638 18 A CB -1.244 17.770 19.000 0.023 0.000 0.823 18 A HN -0.307 7.828 8.150 0.020 0.027 0.451 19 H N -1.189 117.867 119.070 -0.023 0.000 2.353 19 H HA -0.222 4.320 4.556 -0.024 0.000 0.300 19 H C 2.210 177.515 175.328 -0.037 0.000 1.090 19 H CA 3.624 59.653 56.048 -0.033 0.000 1.327 19 H CB 0.079 29.810 29.762 -0.052 0.000 1.383 19 H HN -0.573 7.794 8.280 0.154 0.005 0.508 20 c N -0.933 117.778 118.600 0.185 0.000 2.462 20 c HA -0.157 4.638 4.570 0.055 -0.192 0.278 20 c C 2.721 176.899 174.090 0.148 0.000 1.253 20 c CA 3.516 59.906 56.329 0.103 0.000 1.713 20 c CB -1.020 41.520 42.510 0.050 0.000 2.049 20 c HN -0.621 7.634 8.230 0.160 0.071 0.477 21 I N 0.522 121.169 120.570 0.128 0.000 2.248 21 I HA -0.429 4.016 4.170 0.156 -0.181 0.248 21 I C 2.674 178.845 176.117 0.090 0.000 1.107 21 I CA 3.745 65.117 61.300 0.119 0.000 1.373 21 I CB -0.461 37.587 38.000 0.081 0.000 1.055 21 I HN 0.622 8.784 8.210 0.106 0.112 0.418 22 A N -1.037 121.808 122.820 0.043 0.000 1.940 22 A HA -0.293 4.032 4.320 0.008 0.000 0.219 22 A C 0.835 178.433 177.584 0.025 0.000 1.176 22 A CA 2.747 54.785 52.037 0.002 0.000 0.631 22 A CB -0.708 18.251 19.000 -0.068 0.000 0.814 22 A HN -0.377 7.781 8.150 0.034 0.012 0.446 23 R N -3.256 117.284 120.500 0.068 0.000 2.404 23 R HA -0.103 4.285 4.340 0.081 0.000 0.236 23 R C -0.455 176.010 176.300 0.275 0.000 1.044 23 R CA -0.453 55.738 56.100 0.153 0.000 1.133 23 R CB -0.350 30.038 30.300 0.146 0.000 1.142 23 R HN -0.622 7.565 8.270 0.061 0.119 0.512 24 R N -7.593 113.003 120.500 0.161 0.000 3.951 24 R HA -0.395 4.017 4.340 0.057 -0.038 0.352 24 R C -0.973 175.358 176.300 0.051 0.000 1.178 24 R CA 1.201 57.348 56.100 0.079 0.000 0.949 24 R CB -3.793 26.514 30.300 0.012 0.000 1.452 24 R HN -0.247 7.878 8.270 0.116 0.215 0.540 25 Y N -1.613 118.704 120.300 0.029 0.000 2.340 25 Y HA 0.035 4.608 4.550 0.038 0.000 0.327 25 Y C 1.163 177.091 175.900 0.047 0.000 1.321 25 Y CA -0.545 57.579 58.100 0.041 0.000 1.433 25 Y CB 0.481 38.971 38.460 0.050 0.000 1.373 25 Y HN -0.632 7.843 8.280 0.412 0.052 0.538 26 R N 0.182 120.807 120.500 0.208 0.000 2.090 26 R HA -0.253 4.150 4.340 0.105 0.000 0.228 26 R C 0.556 176.955 176.300 0.165 0.000 1.110 26 R CA 1.542 57.732 56.100 0.151 0.000 0.973 26 R CB 0.191 30.580 30.300 0.148 0.000 0.869 26 R HN 0.542 8.961 8.270 0.248 0.000 0.440 27 G N -4.014 104.902 108.800 0.192 0.000 2.145 27 G HA2 -0.161 3.876 3.960 0.128 0.000 0.203 27 G HA3 -0.161 3.880 3.960 0.135 0.000 0.203 27 G C -2.375 172.589 174.900 0.107 0.000 1.096 27 G CA -0.712 44.474 45.100 0.142 0.000 1.282 27 G HN -0.574 7.850 8.290 0.244 0.013 0.474 28 G N 0.932 109.801 108.800 0.115 0.000 2.667 28 G HA2 0.439 4.490 3.960 -0.097 0.000 0.294 28 G HA3 0.439 4.379 3.960 -0.032 0.000 0.294 28 G C -2.270 172.699 174.900 0.115 0.000 1.467 28 G CA 0.051 45.159 45.100 0.014 0.000 0.852 28 G HN -0.295 8.089 8.290 0.156 0.000 0.521 29 Y N -3.656 116.677 120.300 0.057 0.000 2.492 29 Y HA 0.426 5.082 4.550 0.035 -0.085 0.346 29 Y C -0.432 175.478 175.900 0.016 0.000 0.997 29 Y CA -2.849 55.269 58.100 0.030 0.000 1.025 29 Y CB 1.945 40.410 38.460 0.009 0.000 1.263 29 Y HN -0.609 7.262 8.280 -0.680 0.000 0.454 30 c N 3.529 122.206 118.600 0.129 0.000 2.566 30 c HA 0.256 4.983 4.570 0.007 -0.153 0.393 30 c C 0.921 175.092 174.090 0.134 0.000 1.309 30 c CA -0.473 55.897 56.329 0.068 0.000 1.801 30 c CB -2.096 40.440 42.510 0.043 0.000 2.493 30 c HN 0.622 8.915 8.230 0.105 0.000 0.575 31 N N 6.301 125.057 118.700 0.093 0.000 2.322 31 N HA -0.021 4.845 4.740 0.209 0.000 0.270 31 N C 1.240 176.793 175.510 0.072 0.000 1.286 31 N CA -0.494 52.630 53.050 0.124 0.000 0.948 31 N CB 0.640 39.181 38.487 0.089 0.000 1.164 31 N HN 0.479 8.870 8.380 0.020 0.000 0.551 32 S N -1.361 114.375 115.700 0.061 0.000 2.402 32 S HA -0.231 4.262 4.470 0.039 0.000 0.233 32 S C 0.682 175.302 174.600 0.034 0.000 1.030 32 S CA 3.549 61.773 58.200 0.041 0.000 1.003 32 S CB -0.417 62.803 63.200 0.033 0.000 0.813 32 S HN 0.403 8.755 8.310 0.070 0.000 0.477 33 K N -0.301 120.115 120.400 0.027 0.000 2.504 33 K HA -0.089 4.245 4.320 0.024 0.000 0.199 33 K C -0.373 176.237 176.600 0.017 0.000 1.028 33 K CA -1.103 55.195 56.287 0.019 0.000 1.164 33 K CB -1.381 31.123 32.500 0.007 0.000 0.877 33 K HN -0.389 7.851 8.250 0.028 0.027 0.508 34 A N -2.037 120.801 122.820 0.029 0.000 2.687 34 A HA -0.283 4.108 4.320 0.045 -0.044 0.299 34 A C -1.346 176.228 177.584 -0.016 0.000 1.497 34 A CA 0.976 53.034 52.037 0.034 0.000 0.751 34 A CB -1.777 17.271 19.000 0.080 0.000 1.048 34 A HN -0.119 7.850 8.150 0.035 0.202 0.464 35 V N -3.122 116.775 119.914 -0.029 0.000 2.656 35 V HA 0.127 4.184 4.120 -0.106 0.000 0.307 35 V C -0.208 175.843 176.094 -0.071 0.000 1.051 35 V CA -1.903 60.354 62.300 -0.071 0.000 0.893 35 V CB 3.476 35.254 31.823 -0.075 0.000 0.999 35 V HN -0.799 7.386 8.190 -0.008 0.000 0.426 36 c N 7.172 125.722 118.600 -0.084 0.000 2.648 36 c HA -0.071 4.459 4.570 -0.067 0.000 0.415 36 c C 0.133 174.121 174.090 -0.171 0.000 1.366 36 c CA 0.614 56.887 56.329 -0.093 0.000 1.756 36 c CB -1.741 40.730 42.510 -0.064 0.000 2.549 36 c HN 0.673 8.845 8.230 -0.096 0.000 0.597 37 V N 11.204 130.935 119.914 -0.305 0.000 2.205 37 V HA 0.155 4.115 4.120 -0.267 0.000 0.263 37 V C -1.352 174.481 176.094 -0.434 0.000 1.138 37 V CA -1.210 60.840 62.300 -0.415 0.000 1.059 37 V CB -0.728 30.721 31.823 -0.623 0.000 1.232 37 V HN 0.469 8.331 8.190 -0.345 0.121 0.469 38 c N 6.608 125.065 118.600 -0.238 0.000 2.648 38 c HA -0.107 4.546 4.570 -0.128 -0.160 0.415 38 c C 0.236 174.247 174.090 -0.132 0.000 1.366 38 c CA -0.249 55.988 56.329 -0.155 0.000 1.756 38 c CB -0.711 41.729 42.510 -0.117 0.000 2.549 38 c HN 0.320 8.432 8.230 -0.197 0.000 0.597 39 R N 8.177 128.647 120.500 -0.050 0.000 2.210 39 R HA 0.005 4.336 4.340 -0.015 0.000 0.338 39 R C -1.333 174.881 176.300 -0.143 0.000 1.062 39 R CA -0.582 55.531 56.100 0.021 0.000 0.902 39 R CB -0.224 30.208 30.300 0.219 0.000 1.050 39 R HN 0.777 8.927 8.270 -0.006 0.116 0.461 40 N N 0.000 118.492 118.700 -0.347 0.000 1.763 40 N HA 0.000 3.992 4.740 -1.247 0.000 0.220 40 N CA 0.000 52.606 53.050 -0.740 0.000 0.885 40 N CB 0.000 38.278 38.487 -0.348 0.000 1.341 40 N HN 0.000 8.258 8.380 -0.204 0.000 0.667