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 2ay0_1_F DATA FIRST_RESID 3 DATA SEQUENCE TTTMGVMLDD ATRERIKSAA TRIDRTPHWL IKQAIFSYLE QLE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.703 174.700 0.005 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.872 68.868 0.006 0.000 0.612 4 T N -1.074 113.483 114.554 0.005 0.000 2.865 4 T HA 0.823 5.174 4.350 0.000 0.000 0.294 4 T C -0.937 173.761 174.700 -0.002 0.000 1.119 4 T CA -0.838 61.263 62.100 0.002 0.000 1.007 4 T CB 2.183 71.053 68.868 0.004 0.000 1.225 4 T HN 0.504 nan 8.240 nan 0.000 0.515 5 T N 2.171 116.722 114.554 -0.005 0.000 2.786 5 T HA 0.560 4.910 4.350 0.000 0.000 0.283 5 T C -0.307 174.391 174.700 -0.004 0.000 0.992 5 T CA -0.599 61.496 62.100 -0.008 0.000 0.954 5 T CB 0.832 69.692 68.868 -0.012 0.000 0.934 5 T HN 0.573 nan 8.240 nan 0.000 0.440 6 M N 2.112 121.709 119.600 -0.004 0.000 2.423 6 M HA 0.518 4.999 4.480 0.000 0.000 0.335 6 M C 0.840 177.140 176.300 -0.000 0.000 1.177 6 M CA -0.730 54.568 55.300 -0.003 0.000 1.038 6 M CB 1.475 34.073 32.600 -0.004 0.000 1.641 6 M HN 0.727 nan 8.290 nan 0.000 0.455 7 G N 1.427 110.228 108.800 0.001 0.000 2.372 7 G HA2 0.536 4.497 3.960 0.000 0.000 0.283 7 G HA3 0.536 4.497 3.960 0.000 0.000 0.283 7 G C -0.962 173.937 174.900 -0.002 0.000 1.177 7 G CA -0.409 44.693 45.100 0.003 0.000 0.842 7 G HN 0.531 nan 8.290 nan 0.000 0.503 8 V N 4.007 123.921 119.914 -0.001 0.000 2.444 8 V HA 0.319 4.439 4.120 0.000 0.000 0.294 8 V C 0.274 176.362 176.094 -0.010 0.000 1.022 8 V CA -0.558 61.736 62.300 -0.010 0.000 0.850 8 V CB 1.454 33.268 31.823 -0.015 0.000 0.992 8 V HN 0.753 nan 8.190 nan 0.000 0.426 9 M N 5.977 125.569 119.600 -0.014 0.000 2.185 9 M HA 0.497 4.977 4.480 0.000 0.000 0.357 9 M C -0.952 175.336 176.300 -0.019 0.000 1.260 9 M CA 0.139 55.431 55.300 -0.013 0.000 1.124 9 M CB 0.679 33.272 32.600 -0.012 0.000 1.600 9 M HN 0.425 nan 8.290 nan 0.000 0.467 10 L N 2.800 124.012 121.223 -0.018 0.000 2.376 10 L HA 0.401 4.741 4.340 0.000 0.000 0.275 10 L C -0.747 176.111 176.870 -0.019 0.000 0.987 10 L CA -0.986 53.841 54.840 -0.022 0.000 0.828 10 L CB 2.050 44.093 42.059 -0.027 0.000 1.249 10 L HN 0.579 nan 8.230 nan 0.000 0.409 11 D N 1.165 121.554 120.400 -0.019 0.000 2.400 11 D HA -0.021 4.620 4.640 0.000 0.000 0.238 11 D C 0.677 176.967 176.300 -0.017 0.000 1.157 11 D CA 0.164 54.155 54.000 -0.016 0.000 0.889 11 D CB 1.023 41.814 40.800 -0.015 0.000 1.199 11 D HN 0.441 nan 8.370 nan 0.000 0.436 12 D N 0.962 121.354 120.400 -0.014 0.000 2.144 12 D HA -0.141 4.499 4.640 0.000 0.000 0.199 12 D C 1.874 178.165 176.300 -0.015 0.000 0.984 12 D CA 1.115 55.106 54.000 -0.015 0.000 0.834 12 D CB -0.171 40.621 40.800 -0.012 0.000 0.955 12 D HN 0.427 nan 8.370 nan 0.000 0.465 13 A N 0.085 122.897 122.820 -0.014 0.000 1.902 13 A HA -0.174 4.146 4.320 0.000 0.000 0.217 13 A C 2.359 179.934 177.584 -0.015 0.000 1.181 13 A CA 2.090 54.119 52.037 -0.013 0.000 0.623 13 A CB -0.859 18.134 19.000 -0.011 0.000 0.818 13 A HN 0.219 nan 8.150 nan 0.000 0.443 14 T N -0.954 113.589 114.554 -0.018 0.000 2.777 14 T HA -0.117 4.233 4.350 0.000 0.000 0.266 14 T C 2.068 176.754 174.700 -0.023 0.000 1.040 14 T CA 1.544 63.631 62.100 -0.020 0.000 1.141 14 T CB -0.190 68.664 68.868 -0.024 0.000 0.868 14 T HN 0.568 nan 8.240 nan 0.000 0.444 15 R N 0.849 121.334 120.500 -0.025 0.000 2.096 15 R HA -0.091 4.250 4.340 0.000 0.000 0.235 15 R C 2.327 178.610 176.300 -0.028 0.000 1.127 15 R CA 1.333 57.414 56.100 -0.031 0.000 0.968 15 R CB -0.100 30.182 30.300 -0.031 0.000 0.861 15 R HN 0.175 nan 8.270 nan 0.000 0.440 16 E N 0.066 120.253 120.200 -0.022 0.000 2.106 16 E HA -0.139 4.212 4.350 0.000 0.000 0.192 16 E C 1.909 178.500 176.600 -0.016 0.000 0.984 16 E CA 1.177 57.566 56.400 -0.019 0.000 0.806 16 E CB 0.012 29.703 29.700 -0.015 0.000 0.750 16 E HN 0.197 nan 8.360 nan 0.000 0.458 17 R N -0.241 120.251 120.500 -0.014 0.000 2.073 17 R HA -0.070 4.271 4.340 0.000 0.000 0.234 17 R C 2.295 178.590 176.300 -0.008 0.000 1.134 17 R CA 1.497 57.591 56.100 -0.010 0.000 0.952 17 R CB -0.324 29.970 30.300 -0.010 0.000 0.850 17 R HN 0.212 nan 8.270 nan 0.000 0.433 18 I N 0.443 121.006 120.570 -0.012 0.000 2.163 18 I HA -0.331 3.839 4.170 0.000 0.000 0.243 18 I C 2.433 178.545 176.117 -0.008 0.000 1.085 18 I CA 1.438 62.733 61.300 -0.008 0.000 1.347 18 I CB -0.235 37.751 38.000 -0.023 0.000 1.044 18 I HN 0.187 nan 8.210 nan 0.000 0.408 19 K N 0.124 120.512 120.400 -0.020 0.000 2.025 19 K HA -0.186 4.134 4.320 0.000 0.000 0.207 19 K C 2.412 179.001 176.600 -0.017 0.000 1.049 19 K CA 1.676 57.949 56.287 -0.024 0.000 0.933 19 K CB -0.130 32.352 32.500 -0.029 0.000 0.714 19 K HN 0.138 nan 8.250 nan 0.000 0.438 20 S N 0.104 115.796 115.700 -0.014 0.000 2.368 20 S HA -0.146 4.324 4.470 0.000 0.000 0.225 20 S C 1.955 176.551 174.600 -0.008 0.000 1.030 20 S CA 1.359 59.553 58.200 -0.012 0.000 0.999 20 S CB -0.207 62.987 63.200 -0.009 0.000 0.844 20 S HN 0.411 nan 8.310 nan 0.000 0.459 21 A N 1.241 124.062 122.820 0.001 0.000 1.898 21 A HA 0.269 4.589 4.320 0.000 0.000 0.216 21 A C 2.463 180.055 177.584 0.012 0.000 1.181 21 A CA 1.761 53.805 52.037 0.012 0.000 0.620 21 A CB -1.357 17.658 19.000 0.026 0.000 0.819 21 A HN 0.743 nan 8.150 nan 0.000 0.442 22 A N -0.941 121.888 122.820 0.014 0.000 1.877 22 A HA -0.090 4.231 4.320 0.000 0.000 0.216 22 A C 2.307 179.858 177.584 -0.055 0.000 1.186 22 A CA 2.307 54.344 52.037 -0.000 0.000 0.620 22 A CB -1.353 17.660 19.000 0.022 0.000 0.822 22 A HN 0.411 nan 8.150 nan 0.000 0.443 23 T N -0.434 114.095 114.554 -0.042 0.000 2.720 23 T HA -0.166 4.185 4.350 0.000 0.000 0.268 23 T C 2.039 176.707 174.700 -0.053 0.000 1.037 23 T CA 1.583 63.653 62.100 -0.050 0.000 1.144 23 T CB -0.266 68.581 68.868 -0.034 0.000 0.864 23 T HN 0.477 nan 8.240 nan 0.000 0.444 24 R N 0.731 121.208 120.500 -0.039 0.000 2.105 24 R HA -0.049 4.291 4.340 0.000 0.000 0.239 24 R C 2.185 178.454 176.300 -0.053 0.000 1.135 24 R CA 1.352 57.431 56.100 -0.035 0.000 0.967 24 R CB -0.408 29.881 30.300 -0.018 0.000 0.861 24 R HN 0.583 nan 8.270 nan 0.000 0.442 25 I N -2.653 117.871 120.570 -0.077 0.000 3.904 25 I HA 0.220 4.390 4.170 0.000 0.000 0.333 25 I C -0.441 175.556 176.117 -0.199 0.000 1.361 25 I CA -0.162 61.067 61.300 -0.119 0.000 1.116 25 I CB 0.402 38.332 38.000 -0.117 0.000 1.028 25 I HN -0.048 nan 8.210 nan 0.000 0.398 26 D N 2.146 122.446 120.400 -0.166 0.000 2.835 26 D HA -0.156 4.484 4.640 0.000 0.000 0.230 26 D C -0.130 176.003 176.300 -0.278 0.000 1.130 26 D CA 0.654 54.547 54.000 -0.178 0.000 0.738 26 D CB -0.109 40.602 40.800 -0.148 0.000 1.090 26 D HN 0.484 nan 8.370 nan 0.000 0.433 27 R N -1.057 119.255 120.500 -0.315 0.000 2.987 27 R HA 0.734 5.074 4.340 0.000 0.000 0.248 27 R C 0.366 176.575 176.300 -0.152 0.000 1.264 27 R CA -0.162 55.690 56.100 -0.413 0.000 1.026 27 R CB 0.488 30.225 30.300 -0.938 0.000 1.286 27 R HN 0.236 nan 8.270 nan 0.000 0.483 28 T N -2.423 112.114 114.554 -0.029 0.000 2.950 28 T HA 0.380 4.730 4.350 0.000 0.000 0.288 28 T C -2.030 172.734 174.700 0.106 0.000 1.035 28 T CA -1.899 60.230 62.100 0.049 0.000 1.028 28 T CB 2.079 71.003 68.868 0.093 0.000 1.109 28 T HN 0.082 nan 8.240 nan 0.000 0.514 29 P HA -0.145 nan 4.420 nan 0.000 0.216 29 P C 1.130 178.424 177.300 -0.009 0.000 1.154 29 P CA 1.522 64.597 63.100 -0.040 0.000 0.865 29 P CB -0.130 31.468 31.700 -0.171 0.000 0.789 30 H N -3.353 115.766 119.070 0.082 0.000 2.353 30 H HA -0.162 4.394 4.556 0.000 0.000 0.300 30 H C 1.971 177.347 175.328 0.079 0.000 1.090 30 H CA 1.326 57.408 56.048 0.058 0.000 1.327 30 H CB -0.670 29.124 29.762 0.053 0.000 1.383 30 H HN 0.194 nan 8.280 nan 0.000 0.508 31 W N 1.338 122.690 121.300 0.087 0.000 2.335 31 W HA -0.258 4.403 4.660 0.001 0.000 0.311 31 W C 2.253 178.765 176.519 -0.011 0.000 1.213 31 W CA 1.580 58.946 57.345 0.036 0.000 1.274 31 W CB -0.461 29.024 29.460 0.041 0.000 1.148 31 W HN 0.198 nan 8.180 nan 0.000 0.498 32 L N 0.324 121.787 121.223 0.401 0.000 2.046 32 L HA -0.214 4.126 4.340 0.000 0.000 0.208 32 L C 2.329 179.173 176.870 -0.044 0.000 1.077 32 L CA 1.921 56.903 54.840 0.237 0.000 0.747 32 L CB -0.537 41.664 42.059 0.236 0.000 0.896 32 L HN 0.070 nan 8.230 nan 0.000 0.432 33 I N -0.451 120.086 120.570 -0.054 0.000 2.252 33 I HA -0.260 3.910 4.170 0.000 0.000 0.245 33 I C 2.406 178.356 176.117 -0.279 0.000 1.102 33 I CA 0.846 62.072 61.300 -0.124 0.000 1.385 33 I CB -0.333 37.629 38.000 -0.063 0.000 1.064 33 I HN 0.188 nan 8.210 nan 0.000 0.414 34 K N 0.301 120.466 120.400 -0.391 0.000 2.057 34 K HA -0.206 4.114 4.320 0.000 0.000 0.207 34 K C 2.078 178.040 176.600 -1.063 0.000 1.049 34 K CA 1.305 57.106 56.287 -0.811 0.000 0.931 34 K CB -0.523 31.515 32.500 -0.769 0.000 0.714 34 K HN 0.192 nan 8.250 nan 0.000 0.440 35 Q N 0.732 120.088 119.800 -0.741 0.000 2.096 35 Q HA -0.049 4.292 4.340 0.000 0.000 0.204 35 Q C 1.917 177.757 176.000 -0.267 0.000 0.982 35 Q CA 1.957 57.438 55.803 -0.538 0.000 0.850 35 Q CB -0.441 27.815 28.738 -0.803 0.000 0.901 35 Q HN 0.304 nan 8.270 nan 0.000 0.422 36 A N 0.004 122.687 122.820 -0.229 0.000 1.883 36 A HA -0.184 4.136 4.320 0.000 0.000 0.217 36 A C 2.138 179.678 177.584 -0.073 0.000 1.186 36 A CA 1.631 53.602 52.037 -0.110 0.000 0.624 36 A CB -0.808 18.130 19.000 -0.103 0.000 0.822 36 A HN 0.448 nan 8.150 nan 0.000 0.444 37 I N -1.476 118.988 120.570 -0.176 0.000 2.179 37 I HA -0.268 3.902 4.170 0.000 0.000 0.242 37 I C 2.417 178.580 176.117 0.076 0.000 1.088 37 I CA 1.524 62.772 61.300 -0.087 0.000 1.357 37 I CB -0.502 37.376 38.000 -0.205 0.000 1.051 37 I HN 0.395 nan 8.210 nan 0.000 0.409 38 F N 0.133 120.068 119.950 -0.025 0.000 2.069 38 F HA -0.316 4.211 4.527 0.000 0.000 0.298 38 F C 3.029 178.823 175.800 -0.011 0.000 1.113 38 F CA 1.288 59.267 58.000 -0.034 0.000 1.214 38 F CB -0.588 38.360 39.000 -0.086 0.000 0.978 38 F HN 0.082 nan 8.300 nan 0.000 0.474 39 S N -0.278 115.540 115.700 0.197 0.000 2.353 39 S HA -0.313 4.157 4.470 0.000 0.000 0.222 39 S C 1.911 176.587 174.600 0.126 0.000 1.035 39 S CA 1.499 59.773 58.200 0.123 0.000 1.025 39 S CB -0.840 62.414 63.200 0.089 0.000 0.902 39 S HN 0.460 nan 8.310 nan 0.000 0.440 40 Y N 1.528 121.840 120.300 0.022 0.000 2.128 40 Y HA -0.101 4.449 4.550 0.000 0.000 0.284 40 Y C 2.098 178.011 175.900 0.022 0.000 1.154 40 Y CA 1.932 60.040 58.100 0.013 0.000 1.149 40 Y CB -0.246 38.213 38.460 -0.001 0.000 0.976 40 Y HN 0.256 nan 8.280 nan 0.000 0.505 41 L N -0.085 121.183 121.223 0.074 0.000 2.083 41 L HA -0.232 4.108 4.340 0.000 0.000 0.209 41 L C 2.286 179.125 176.870 -0.052 0.000 1.083 41 L CA 1.678 56.517 54.840 -0.002 0.000 0.752 41 L CB -0.523 41.587 42.059 0.085 0.000 0.899 41 L HN 0.319 nan 8.230 nan 0.000 0.433 42 E N -0.739 119.452 120.200 -0.016 0.000 2.106 42 E HA -0.207 4.143 4.350 0.000 0.000 0.192 42 E C 2.320 178.882 176.600 -0.063 0.000 0.984 42 E CA 1.274 57.656 56.400 -0.030 0.000 0.806 42 E CB -0.032 29.665 29.700 -0.005 0.000 0.750 42 E HN 0.418 nan 8.360 nan 0.000 0.458 43 Q N 0.356 120.100 119.800 -0.092 0.000 2.119 43 Q HA -0.078 4.263 4.340 0.000 0.000 0.201 43 Q C 2.411 178.310 176.000 -0.168 0.000 0.972 43 Q CA 0.781 56.514 55.803 -0.117 0.000 0.847 43 Q CB -0.402 28.266 28.738 -0.117 0.000 0.903 43 Q HN 0.429 nan 8.270 nan 0.000 0.433 44 L N -0.088 120.979 121.223 -0.259 0.000 2.017 44 L HA -0.082 4.259 4.340 0.000 0.000 0.208 44 L C 1.722 178.520 176.870 -0.120 0.000 1.073 44 L CA 1.060 55.766 54.840 -0.224 0.000 0.745 44 L CB -0.461 41.436 42.059 -0.270 0.000 0.894 44 L HN 0.388 nan 8.230 nan 0.000 0.432 45 E N 0.000 120.143 120.200 -0.095 0.000 2.725 45 E HA 0.000 4.350 4.350 0.000 0.000 0.291 45 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 45 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 45 E HN 0.000 nan 8.360 nan 0.000 0.440