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 1v7f_1_A DATA FIRST_RESID 1 DATA SEQUENCE YcQKWMWTcD SARKccEGLV cRLWcKKII 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 Y HA 0.000 4.536 4.550 -0.023 0.000 0.201 1 Y C 0.000 175.871 175.900 -0.048 0.000 1.272 1 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 1 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 2 c N 2.237 120.499 118.600 -0.564 0.000 2.883 2 c HA -0.071 4.383 4.570 -0.193 0.000 0.347 2 c C -0.218 173.684 174.090 -0.313 0.000 1.361 2 c CA -1.234 54.864 56.329 -0.385 0.000 2.102 2 c CB 0.455 42.684 42.510 -0.469 0.000 2.496 2 c HN 0.080 7.683 8.230 -1.044 0.000 0.758 3 Q N 2.047 121.747 119.800 -0.168 0.000 2.286 3 Q HA -0.046 4.274 4.340 -0.033 0.000 0.267 3 Q C 0.153 175.907 176.000 -0.409 0.000 1.028 3 Q CA 0.462 56.198 55.803 -0.111 0.000 0.901 3 Q CB -0.028 28.808 28.738 0.163 0.000 1.183 3 Q HN -0.028 8.176 8.270 -0.109 0.000 0.392 4 K N 4.177 123.870 120.400 -1.178 0.000 2.273 4 K HA -0.153 3.913 4.320 -0.424 0.000 0.240 4 K C -0.242 176.176 176.600 -0.305 0.000 1.056 4 K CA -0.722 55.038 56.287 -0.879 0.000 0.910 4 K CB 0.753 32.531 32.500 -1.203 0.000 1.196 4 K HN 0.253 7.086 8.250 -2.361 0.000 0.509 5 W N 0.495 121.685 121.300 -0.183 0.000 2.295 5 W HA -0.373 4.316 4.660 0.048 0.000 0.335 5 W C -0.120 176.546 176.519 0.244 0.000 1.351 5 W CA 0.892 58.264 57.345 0.044 0.000 1.273 5 W CB -0.264 29.223 29.460 0.045 0.000 1.214 5 W HN -0.065 8.188 8.180 0.122 0.000 0.563 6 M N 2.163 121.823 119.600 0.100 0.000 2.939 6 M HA -0.438 4.058 4.480 0.027 0.000 0.202 6 M C -1.651 174.783 176.300 0.223 0.000 0.592 6 M CA 1.640 56.902 55.300 -0.064 0.000 0.749 6 M CB -1.233 31.009 32.600 -0.596 0.000 2.692 6 M HN 0.033 8.583 8.290 0.434 0.000 0.382 7 W N -1.689 119.626 121.300 0.024 0.000 2.166 7 W HA 0.312 4.974 4.660 0.003 0.000 0.364 7 W C -0.076 176.508 176.519 0.108 0.000 1.344 7 W CA -1.829 55.543 57.345 0.045 0.000 1.471 7 W CB 0.253 29.747 29.460 0.057 0.000 1.220 7 W HN -0.473 7.961 8.180 0.506 0.050 0.666 8 T N -2.101 112.628 114.554 0.291 0.000 2.813 8 T HA -0.161 4.354 4.350 0.274 0.000 0.297 8 T C -1.030 173.802 174.700 0.220 0.000 1.036 8 T CA 0.517 62.755 62.100 0.230 0.000 1.044 8 T CB 0.678 69.624 68.868 0.130 0.000 0.993 8 T HN 0.022 8.396 8.240 0.223 0.000 0.535 9 c N 1.765 120.458 118.600 0.155 0.000 3.008 9 c HA 0.139 4.761 4.570 0.088 0.000 0.405 9 c C -1.951 172.152 174.090 0.022 0.000 1.046 9 c CA -0.432 55.947 56.329 0.083 0.000 1.249 9 c CB 2.349 44.900 42.510 0.068 0.000 1.656 9 c HN 0.160 8.486 8.230 0.160 0.000 0.517 10 D N 5.366 125.777 120.400 0.019 0.000 2.325 10 D HA -0.002 4.634 4.640 -0.007 0.000 0.262 10 D C 1.800 178.081 176.300 -0.032 0.000 1.263 10 D CA 0.340 54.337 54.000 -0.004 0.000 1.020 10 D CB 1.312 42.116 40.800 0.007 0.000 1.117 10 D HN -0.024 8.366 8.370 0.035 0.000 0.545 11 S N -1.056 114.624 115.700 -0.034 0.000 2.423 11 S HA -0.381 4.052 4.470 -0.062 0.000 0.238 11 S C -0.722 173.855 174.600 -0.038 0.000 1.028 11 S CA 2.521 60.695 58.200 -0.043 0.000 1.000 11 S CB 0.065 63.246 63.200 -0.032 0.000 0.797 11 S HN 0.331 8.627 8.310 -0.024 0.000 0.487 12 A N -0.397 122.408 122.820 -0.025 0.000 3.318 12 A HA 0.060 4.364 4.320 -0.026 0.000 0.209 12 A C -1.780 175.797 177.584 -0.011 0.000 1.102 12 A CA -0.497 51.527 52.037 -0.021 0.000 1.128 12 A CB -0.210 18.778 19.000 -0.020 0.000 1.310 12 A HN -0.277 7.823 8.150 -0.018 0.039 0.726 13 R N -0.298 120.200 120.500 -0.003 0.000 3.038 13 R HA -0.133 4.211 4.340 0.008 0.000 0.263 13 R C -0.171 176.129 176.300 -0.001 0.000 1.208 13 R CA 0.507 56.612 56.100 0.008 0.000 1.116 13 R CB 0.919 31.238 30.300 0.031 0.000 1.045 13 R HN -0.469 7.797 8.270 -0.005 0.000 0.549 14 K N -0.126 120.273 120.400 -0.001 0.000 2.419 14 K HA 0.232 4.533 4.320 -0.032 0.000 0.244 14 K C -1.536 175.037 176.600 -0.046 0.000 1.045 14 K CA -0.934 55.336 56.287 -0.028 0.000 1.004 14 K CB -0.010 32.468 32.500 -0.038 0.000 1.376 14 K HN -0.068 8.263 8.250 0.013 -0.074 0.460 15 c N 1.430 120.005 118.600 -0.042 0.000 2.347 15 c HA 0.149 4.766 4.570 -0.064 -0.085 0.366 15 c C -0.123 173.898 174.090 -0.116 0.000 1.241 15 c CA -0.182 56.113 56.329 -0.057 0.000 2.360 15 c CB 0.903 43.412 42.510 -0.001 0.000 2.290 15 c HN 0.267 8.478 8.230 -0.031 0.000 0.587 16 c N 2.975 121.487 118.600 -0.146 0.000 2.403 16 c HA 0.151 4.590 4.570 -0.218 0.000 0.361 16 c C -0.566 173.478 174.090 -0.076 0.000 1.274 16 c CA -0.373 55.855 56.329 -0.167 0.000 2.433 16 c CB 1.003 43.399 42.510 -0.190 0.000 2.323 16 c HN 0.214 8.366 8.230 -0.130 0.000 0.614 17 E N 2.099 122.263 120.200 -0.059 0.000 2.437 17 E HA -0.314 4.016 4.350 -0.032 0.000 0.263 17 E C 0.933 177.520 176.600 -0.021 0.000 1.030 17 E CA 1.175 57.556 56.400 -0.032 0.000 0.934 17 E CB -0.123 29.565 29.700 -0.021 0.000 0.943 17 E HN 0.439 8.757 8.360 -0.070 0.000 0.444 18 G N 1.575 110.363 108.800 -0.019 0.000 2.162 18 G HA2 -0.258 3.688 3.960 -0.024 0.000 0.260 18 G HA3 -0.258 3.682 3.960 -0.034 0.000 0.260 18 G C -1.326 173.570 174.900 -0.007 0.000 0.976 18 G CA 0.437 45.523 45.100 -0.023 0.000 0.655 18 G HN 0.336 8.614 8.290 -0.019 0.000 0.533 19 L N -2.479 118.750 121.223 0.011 0.000 2.333 19 L HA 0.615 5.159 4.340 0.068 -0.164 0.263 19 L C -0.649 176.245 176.870 0.039 0.000 1.014 19 L CA -1.761 53.108 54.840 0.049 0.000 0.820 19 L CB 3.531 45.635 42.059 0.073 0.000 1.352 19 L HN -0.838 7.331 8.230 -0.002 0.060 0.421 20 V N 0.481 120.431 119.914 0.060 0.000 2.417 20 V HA 0.151 4.279 4.120 0.012 0.000 0.291 20 V C -1.086 175.021 176.094 0.022 0.000 1.024 20 V CA -1.358 60.960 62.300 0.030 0.000 0.861 20 V CB 1.902 33.740 31.823 0.026 0.000 0.985 20 V HN -0.028 8.294 8.190 0.099 -0.072 0.436 21 c N 8.595 127.191 118.600 -0.007 0.000 2.882 21 c HA 0.031 4.604 4.570 0.005 0.000 0.492 21 c C -0.839 173.201 174.090 -0.082 0.000 1.279 21 c CA -0.774 55.542 56.329 -0.022 0.000 1.551 21 c CB -2.812 39.688 42.510 -0.017 0.000 2.037 21 c HN 0.812 9.035 8.230 -0.012 0.000 0.625 22 R N 5.123 125.541 120.500 -0.137 0.000 2.755 22 R HA 0.218 4.434 4.340 -0.206 0.000 0.268 22 R C -0.403 175.577 176.300 -0.533 0.000 1.295 22 R CA -1.937 54.011 56.100 -0.253 0.000 1.379 22 R CB -1.413 28.762 30.300 -0.208 0.000 1.170 22 R HN -0.291 7.829 8.270 -0.098 0.091 0.584 23 L N -0.823 120.127 121.223 -0.455 0.000 2.848 23 L HA -0.411 3.790 4.340 -0.347 -0.070 0.400 23 L C -2.237 174.463 176.870 -0.284 0.000 2.308 23 L CA 3.080 57.545 54.840 -0.624 0.000 2.916 23 L CB -0.996 40.145 42.059 -1.531 0.000 1.824 23 L HN 0.025 8.091 8.230 -0.272 0.000 0.807 24 W N -8.106 113.225 121.300 0.052 0.000 2.915 24 W HA 0.381 5.172 4.660 0.078 -0.084 0.337 24 W C -0.435 176.142 176.519 0.097 0.000 1.102 24 W CA -3.028 54.360 57.345 0.072 0.000 1.224 24 W CB 0.883 30.377 29.460 0.057 0.000 1.416 24 W HN -0.379 7.099 8.180 -1.030 0.085 0.503 25 c N 4.491 123.294 118.600 0.338 0.000 2.793 25 c HA -0.074 4.854 4.570 0.181 -0.249 0.388 25 c C 0.500 174.794 174.090 0.341 0.000 1.254 25 c CA 0.834 57.324 56.329 0.269 0.000 1.326 25 c CB -2.482 40.181 42.510 0.255 0.000 2.065 25 c HN 0.879 9.216 8.230 0.362 0.110 0.597 26 K N 4.978 125.554 120.400 0.294 0.000 2.349 26 K HA -0.032 4.536 4.320 0.414 0.000 0.289 26 K C -0.640 176.107 176.600 0.244 0.000 1.064 26 K CA -0.443 56.035 56.287 0.318 0.000 0.947 26 K CB 0.704 33.356 32.500 0.253 0.000 1.007 26 K HN -0.097 8.268 8.250 0.206 0.009 0.478 27 K N 7.980 128.558 120.400 0.297 0.000 2.142 27 K HA -0.001 4.515 4.320 0.052 -0.165 0.250 27 K C -1.108 175.494 176.600 0.004 0.000 1.148 27 K CA -0.303 56.026 56.287 0.071 0.000 1.040 27 K CB -0.858 31.480 32.500 -0.269 0.000 1.569 27 K HN 0.296 8.831 8.250 0.474 0.000 0.361 28 I N -0.153 120.431 120.570 0.024 0.000 2.882 28 I HA 0.142 4.299 4.170 -0.022 0.000 0.298 28 I C -1.386 174.734 176.117 0.006 0.000 1.462 28 I CA -1.397 59.909 61.300 0.011 0.000 1.000 28 I CB 1.453 39.482 38.000 0.048 0.000 1.340 28 I HN -0.621 7.613 8.210 0.040 0.000 0.462 29 I N 0.000 120.567 120.570 -0.005 0.000 0.000 29 I HA 0.000 4.165 4.170 -0.008 0.000 0.000 29 I CA 0.000 61.297 61.300 -0.005 0.000 0.000 29 I CB 0.000 37.993 38.000 -0.012 0.000 0.000 29 I HN 0.000 8.203 8.210 -0.011 0.000 0.000