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 1scy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFcNLRMcQL ScRSLGLLGK cIGDKcEcVK H 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 4.361 4.320 0.068 0.000 0.244 1 A C 0.000 177.654 177.584 0.117 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 F N 3.198 123.148 119.950 0.000 0.000 2.650 2 F HA 0.022 4.549 4.527 0.001 0.000 0.338 2 F C -1.067 174.733 175.800 0.000 0.000 1.311 2 F CA -1.973 56.027 58.000 0.001 0.000 1.106 2 F CB -0.404 38.596 39.000 0.001 0.000 1.500 2 F HN -0.303 8.154 8.300 0.261 0.000 0.670 3 c N 9.807 128.243 118.600 -0.272 0.000 2.667 3 c HA -0.138 4.267 4.570 -0.275 0.000 0.392 3 c C -0.721 172.953 174.090 -0.693 0.000 1.332 3 c CA -0.052 56.069 56.329 -0.348 0.000 1.594 3 c CB -0.935 41.468 42.510 -0.178 0.000 2.345 3 c HN 0.177 8.319 8.230 -0.125 0.013 0.594 4 N N 9.275 127.489 118.700 -0.809 0.000 2.406 4 N HA -0.057 3.375 4.740 -2.180 0.000 0.269 4 N C 0.707 175.948 175.510 -0.447 0.000 1.210 4 N CA -0.875 51.552 53.050 -1.038 0.000 0.966 4 N CB -0.375 37.782 38.487 -0.551 0.000 1.293 4 N HN 0.292 8.339 8.380 -0.555 0.000 0.491 5 L N 7.983 128.994 121.223 -0.353 0.000 2.081 5 L HA -0.298 3.962 4.340 -0.132 0.000 0.212 5 L C 0.889 177.720 176.870 -0.064 0.000 1.080 5 L CA 2.764 57.523 54.840 -0.135 0.000 0.754 5 L CB -0.053 41.973 42.059 -0.055 0.000 0.893 5 L HN 0.036 7.968 8.230 -0.496 0.000 0.433 6 R N -1.732 118.756 120.500 -0.021 0.000 2.073 6 R HA -0.348 4.003 4.340 0.018 0.000 0.234 6 R C 2.184 178.480 176.300 -0.006 0.000 1.134 6 R CA 3.511 59.621 56.100 0.017 0.000 0.952 6 R CB -0.242 30.099 30.300 0.068 0.000 0.850 6 R HN -0.228 8.180 8.270 -0.014 -0.147 0.433 7 M N 0.904 120.489 119.600 -0.026 0.000 2.086 7 M HA -0.281 4.194 4.480 -0.009 0.000 0.261 7 M C 1.309 177.586 176.300 -0.039 0.000 1.067 7 M CA 2.784 58.067 55.300 -0.028 0.000 1.116 7 M CB -0.909 31.669 32.600 -0.037 0.000 1.348 7 M HN -0.521 8.033 8.290 -0.047 -0.292 0.407 8 c N 0.966 119.527 118.600 -0.065 0.000 2.413 8 c HA -0.446 4.093 4.570 -0.052 0.000 0.277 8 c C 2.324 176.393 174.090 -0.034 0.000 1.228 8 c CA 3.492 59.787 56.329 -0.057 0.000 1.731 8 c CB -2.219 40.244 42.510 -0.078 0.000 2.042 8 c HN 0.445 8.617 8.230 -0.097 0.000 0.468 9 Q N -0.437 119.346 119.800 -0.028 0.000 2.077 9 Q HA -0.387 3.946 4.340 -0.012 0.000 0.206 9 Q C 2.758 178.754 176.000 -0.008 0.000 0.989 9 Q CA 3.227 59.023 55.803 -0.013 0.000 0.853 9 Q CB -0.743 27.992 28.738 -0.005 0.000 0.907 9 Q HN 0.257 8.395 8.270 -0.035 0.112 0.418 10 L N -0.269 120.950 121.223 -0.007 0.000 1.989 10 L HA -0.364 3.976 4.340 0.001 0.000 0.211 10 L C 2.096 178.964 176.870 -0.005 0.000 1.071 10 L CA 3.293 58.131 54.840 -0.002 0.000 0.749 10 L CB -0.341 41.719 42.059 0.001 0.000 0.890 10 L HN 0.051 8.206 8.230 -0.009 0.069 0.431 11 S N 0.087 115.781 115.700 -0.010 0.000 2.368 11 S HA -0.265 4.201 4.470 -0.007 0.000 0.225 11 S C 2.291 176.886 174.600 -0.009 0.000 1.030 11 S CA 3.949 62.142 58.200 -0.010 0.000 0.999 11 S CB -0.441 62.750 63.200 -0.016 0.000 0.844 11 S HN 0.156 8.458 8.310 -0.014 0.000 0.459 12 c N 1.610 120.203 118.600 -0.011 0.000 2.429 12 c HA -0.239 4.325 4.570 -0.010 0.000 0.277 12 c C 2.058 176.146 174.090 -0.003 0.000 1.262 12 c CA 2.990 59.314 56.329 -0.009 0.000 1.733 12 c CB -1.912 40.591 42.510 -0.011 0.000 2.010 12 c HN 0.230 8.451 8.230 -0.015 0.000 0.483 13 R N 0.434 120.934 120.500 -0.001 0.000 2.115 13 R HA -0.235 4.322 4.340 0.007 -0.212 0.230 13 R C 2.858 179.160 176.300 0.004 0.000 1.111 13 R CA 3.038 59.141 56.100 0.004 0.000 0.976 13 R CB -0.262 30.041 30.300 0.005 0.000 0.870 13 R HN 0.474 8.546 8.270 -0.003 0.196 0.445 14 S N 1.981 117.682 115.700 0.002 0.000 2.400 14 S HA -0.247 4.225 4.470 0.003 0.000 0.232 14 S C 0.876 175.477 174.600 0.002 0.000 1.025 14 S CA 3.538 61.739 58.200 0.002 0.000 0.993 14 S CB -0.245 62.955 63.200 -0.000 0.000 0.808 14 S HN 0.017 8.317 8.310 -0.000 0.010 0.478 15 L N -1.420 119.804 121.223 0.001 0.000 2.629 15 L HA 0.128 4.470 4.340 0.002 0.000 0.230 15 L C 0.565 177.439 176.870 0.007 0.000 1.151 15 L CA -0.378 54.463 54.840 0.002 0.000 0.924 15 L CB -0.344 41.714 42.059 -0.002 0.000 1.137 15 L HN -0.419 7.658 8.230 0.000 0.154 0.457 16 G N -1.974 106.832 108.800 0.010 0.000 2.268 16 G HA2 -0.434 3.571 3.960 0.016 0.000 0.240 16 G HA3 -0.434 3.539 3.960 0.022 0.000 0.240 16 G C -0.423 174.490 174.900 0.021 0.000 1.010 16 G CA 0.705 45.816 45.100 0.017 0.000 0.618 16 G HN 0.176 8.241 8.290 0.007 0.229 0.516 17 L N 0.207 121.438 121.223 0.014 0.000 2.490 17 L HA 0.061 4.415 4.340 0.024 0.000 0.245 17 L C -0.868 176.010 176.870 0.013 0.000 1.185 17 L CA -0.750 54.097 54.840 0.013 0.000 0.813 17 L CB 0.997 43.055 42.059 -0.001 0.000 1.233 17 L HN -0.065 8.035 8.230 0.008 0.135 0.489 18 L N -0.467 120.763 121.223 0.012 0.000 2.321 18 L HA 0.404 4.751 4.340 0.012 0.000 0.272 18 L C -1.344 175.525 176.870 -0.002 0.000 1.050 18 L CA -1.482 53.364 54.840 0.011 0.000 0.893 18 L CB 1.626 43.699 42.059 0.022 0.000 1.272 18 L HN 0.649 8.778 8.230 0.008 0.107 0.435 19 G N 3.972 112.768 108.800 -0.007 0.000 2.340 19 G HA2 -0.068 4.073 3.960 -0.020 0.000 0.245 19 G HA3 -0.068 3.917 3.960 -0.022 -0.038 0.245 19 G C -1.414 173.474 174.900 -0.020 0.000 1.294 19 G CA 0.303 45.393 45.100 -0.018 0.000 0.896 19 G HN 0.091 8.379 8.290 -0.004 0.000 0.522 20 K N 4.183 124.568 120.400 -0.025 0.000 2.468 20 K HA 0.371 4.675 4.320 -0.028 0.000 0.252 20 K C -1.754 174.822 176.600 -0.039 0.000 0.932 20 K CA -1.904 54.367 56.287 -0.027 0.000 0.794 20 K CB 3.332 35.822 32.500 -0.017 0.000 1.241 20 K HN 0.119 8.242 8.250 -0.027 0.111 0.428 21 c N 3.715 122.284 118.600 -0.050 0.000 2.264 21 c HA 0.225 4.754 4.570 -0.069 0.000 0.322 21 c C -0.222 173.833 174.090 -0.058 0.000 1.210 21 c CA -0.787 55.499 56.329 -0.072 0.000 1.539 21 c CB -1.030 41.408 42.510 -0.120 0.000 2.167 21 c HN 0.461 8.664 8.230 -0.046 0.000 0.463 22 I N 7.010 127.552 120.570 -0.047 0.000 2.834 22 I HA 0.164 4.317 4.170 -0.028 0.000 0.305 22 I C 1.731 177.827 176.117 -0.035 0.000 1.008 22 I CA -0.656 60.623 61.300 -0.034 0.000 1.273 22 I CB 1.172 39.156 38.000 -0.027 0.000 1.432 22 I HN 0.704 8.884 8.210 -0.049 0.000 0.557 23 G N 1.811 110.597 108.800 -0.023 0.000 2.556 23 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.220 23 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.220 23 G C -0.203 174.685 174.900 -0.021 0.000 1.156 23 G CA 2.488 47.578 45.100 -0.017 0.000 0.766 23 G HN 0.505 8.784 8.290 -0.018 0.000 0.583 24 D N -1.513 118.874 120.400 -0.021 0.000 2.149 24 D HA 0.010 4.641 4.640 -0.015 0.000 0.206 24 D C 0.065 176.347 176.300 -0.030 0.000 0.967 24 D CA 0.579 54.567 54.000 -0.020 0.000 0.848 24 D CB 0.138 40.929 40.800 -0.016 0.000 0.998 24 D HN 0.141 8.497 8.370 -0.019 0.003 0.474 25 K N -3.048 117.330 120.400 -0.037 0.000 2.575 25 K HA 0.135 4.427 4.320 -0.047 0.000 0.279 25 K C -2.260 174.310 176.600 -0.049 0.000 0.969 25 K CA -1.217 55.045 56.287 -0.041 0.000 0.868 25 K CB 2.003 34.485 32.500 -0.030 0.000 1.457 25 K HN -0.422 7.693 8.250 -0.036 0.113 0.426 26 c N 1.672 120.240 118.600 -0.054 0.000 2.644 26 c HA -0.045 4.486 4.570 -0.064 0.000 0.417 26 c C -0.705 173.361 174.090 -0.040 0.000 1.304 26 c CA 0.356 56.652 56.329 -0.054 0.000 2.035 26 c CB -1.507 40.970 42.510 -0.056 0.000 2.673 26 c HN 0.591 8.791 8.230 -0.051 0.000 0.602 27 E N 5.566 125.744 120.200 -0.037 0.000 2.393 27 E HA 0.366 4.699 4.350 -0.027 0.000 0.265 27 E C -2.313 174.271 176.600 -0.027 0.000 0.941 27 E CA -1.218 55.165 56.400 -0.029 0.000 0.801 27 E CB 4.074 33.758 29.700 -0.027 0.000 1.313 27 E HN 0.507 8.842 8.360 -0.040 0.000 0.435 28 c N 2.045 120.631 118.600 -0.024 0.000 2.919 28 c HA 0.257 4.964 4.570 -0.018 -0.148 0.337 28 c C -0.521 173.554 174.090 -0.025 0.000 1.039 28 c CA -1.529 54.787 56.329 -0.021 0.000 1.373 28 c CB 0.219 42.717 42.510 -0.019 0.000 1.843 28 c HN 0.451 8.667 8.230 -0.025 0.000 0.493 29 V N 4.164 124.064 119.914 -0.022 0.000 3.185 29 V HA 0.065 4.159 4.120 -0.043 0.000 0.305 29 V C -0.027 176.047 176.094 -0.033 0.000 1.090 29 V CA -1.527 60.754 62.300 -0.032 0.000 1.107 29 V CB 1.426 33.236 31.823 -0.022 0.000 1.061 29 V HN 0.481 8.662 8.190 -0.016 0.000 0.480 30 K N 2.494 122.850 120.400 -0.073 0.000 2.025 30 K HA -0.053 4.252 4.320 -0.025 0.000 0.211 30 K C 1.064 177.691 176.600 0.044 0.000 1.029 30 K CA 1.317 57.559 56.287 -0.074 0.000 0.948 30 K CB 0.425 32.785 32.500 -0.233 0.000 0.768 30 K HN 0.409 8.593 8.250 -0.110 0.000 0.446 31 H N 0.000 119.068 119.070 -0.004 0.000 2.539 31 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 31 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 31 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 31 H HN 0.000 8.143 8.280 -0.228 0.000 0.496