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 1s6w_4_A DATA FIRST_RESID 1 DATA SEQUENCE GcRFccNCCP NMSGcGVccR F 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.947 174.900 0.078 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 c N -0.356 118.300 118.600 0.093 0.000 2.562 2 c HA 0.432 5.157 4.570 0.258 0.000 0.332 2 c C -1.173 173.014 174.090 0.162 0.000 1.201 2 c CA -0.847 55.586 56.329 0.174 0.000 1.803 2 c CB 2.243 44.844 42.510 0.152 0.000 2.328 2 c HN 0.131 8.404 8.230 0.070 0.000 0.500 3 R N -0.333 120.332 120.500 0.275 0.000 2.837 3 R HA 0.434 4.862 4.340 0.145 0.000 0.271 3 R C -2.125 174.392 176.300 0.362 0.000 0.993 3 R CA -1.125 55.106 56.100 0.218 0.000 0.931 3 R CB 4.447 34.730 30.300 -0.028 0.000 1.206 3 R HN 0.990 9.432 8.270 0.464 0.106 0.474 4 F N 3.473 123.489 119.950 0.110 0.000 2.412 4 F HA 0.456 5.205 4.527 0.095 -0.165 0.348 4 F C 0.053 175.925 175.800 0.120 0.000 1.102 4 F CA -0.509 57.549 58.000 0.097 0.000 1.196 4 F CB 0.987 40.019 39.000 0.053 0.000 1.144 4 F HN 0.004 8.517 8.300 0.356 0.000 0.541 5 c N 3.018 121.430 118.600 -0.314 0.000 3.173 5 c HA 0.454 4.991 4.570 -0.054 0.000 0.310 5 c C -1.690 172.210 174.090 -0.318 0.000 1.306 5 c CA -2.022 54.205 56.329 -0.170 0.000 1.426 5 c CB 3.050 45.555 42.510 -0.008 0.000 1.800 5 c HN 0.889 8.731 8.230 -0.646 0.000 0.470 6 c N 1.237 119.733 118.600 -0.174 0.000 2.513 6 c HA 0.303 4.866 4.570 -0.220 -0.126 0.281 6 c C -0.658 173.372 174.090 -0.100 0.000 1.501 6 c CA -0.743 55.493 56.329 -0.156 0.000 1.749 6 c CB -2.466 39.988 42.510 -0.093 0.000 2.955 6 c HN 0.217 8.392 8.230 -0.093 0.000 0.532 7 N N -0.804 117.834 118.700 -0.103 0.000 2.926 7 N HA 0.036 4.734 4.740 -0.070 0.000 0.201 7 N C -0.226 175.228 175.510 -0.092 0.000 1.419 7 N CA 0.894 53.898 53.050 -0.077 0.000 0.838 7 N CB 0.152 38.609 38.487 -0.049 0.000 1.534 7 N HN -0.275 7.963 8.380 -0.129 0.065 0.569 8 C N -1.249 117.988 119.300 -0.106 0.000 2.535 8 C HA 0.126 4.502 4.460 -0.139 0.000 0.310 8 C C -1.088 173.847 174.990 -0.091 0.000 1.344 8 C CA -0.505 58.442 59.018 -0.119 0.000 1.831 8 C CB 0.522 28.184 27.740 -0.130 0.000 2.284 8 C HN 0.158 8.325 8.230 -0.105 0.000 0.523 9 C N 0.368 119.624 119.300 -0.074 0.000 3.173 9 C HA 0.505 4.931 4.460 -0.055 0.000 0.310 9 C C -1.591 173.371 174.990 -0.046 0.000 1.306 9 C CA -2.888 56.096 59.018 -0.057 0.000 1.426 9 C CB 1.874 29.582 27.740 -0.054 0.000 1.800 9 C HN -0.281 7.903 8.230 -0.076 0.000 0.470 10 P HA 0.079 4.481 4.420 -0.030 0.000 0.238 10 P C -1.762 175.522 177.300 -0.026 0.000 1.714 10 P CA 0.628 63.710 63.100 -0.029 0.000 0.908 10 P CB -1.666 30.019 31.700 -0.025 0.000 1.893 11 N N -0.429 118.253 118.700 -0.029 0.000 2.393 11 N HA 0.091 4.819 4.740 -0.019 0.000 0.256 11 N C -1.732 173.763 175.510 -0.025 0.000 1.449 11 N CA 0.722 53.758 53.050 -0.024 0.000 0.887 11 N CB 1.875 40.348 38.487 -0.022 0.000 1.374 11 N HN 0.330 8.599 8.380 -0.035 0.090 0.503 12 M N -0.484 119.097 119.600 -0.030 0.000 2.294 12 M HA 0.233 4.699 4.480 -0.024 0.000 0.280 12 M C -1.484 174.796 176.300 -0.033 0.000 1.085 12 M CA 0.740 56.021 55.300 -0.033 0.000 0.969 12 M CB 2.648 35.219 32.600 -0.048 0.000 1.770 12 M HN -0.337 7.934 8.290 -0.031 0.000 0.485 13 S N 1.897 117.583 115.700 -0.023 0.000 2.582 13 S HA 0.254 4.710 4.470 -0.023 0.000 0.234 13 S C 0.075 174.663 174.600 -0.019 0.000 0.961 13 S CA -0.162 58.026 58.200 -0.020 0.000 0.953 13 S CB 0.517 63.711 63.200 -0.010 0.000 0.800 13 S HN 0.347 8.646 8.310 -0.017 0.000 0.471 14 G N 1.875 110.658 108.800 -0.029 0.000 3.356 14 G HA2 0.124 4.079 3.960 -0.009 0.000 0.178 14 G HA3 0.124 4.083 3.960 -0.002 0.000 0.178 14 G C -2.456 172.394 174.900 -0.084 0.000 1.130 14 G CA -0.379 44.706 45.100 -0.024 0.000 0.800 14 G HN -0.413 7.778 8.290 -0.038 0.076 0.669 15 c N -1.601 116.926 118.600 -0.122 0.000 2.802 15 c HA 0.848 5.326 4.570 -0.394 -0.144 0.307 15 c C -0.577 173.143 174.090 -0.617 0.000 1.222 15 c CA -1.319 54.751 56.329 -0.432 0.000 1.580 15 c CB 3.153 45.390 42.510 -0.456 0.000 2.119 15 c HN -0.019 8.193 8.230 -0.029 0.000 0.479 16 G N -0.228 108.040 108.800 -0.887 0.000 2.695 16 G HA2 0.353 4.253 3.960 -0.100 0.000 0.290 16 G HA3 0.353 4.195 3.960 -0.196 0.000 0.290 16 G C -3.285 171.391 174.900 -0.372 0.000 1.410 16 G CA -0.363 44.475 45.100 -0.437 0.000 0.844 16 G HN 0.972 8.629 8.290 -0.883 0.103 0.478 17 V N 0.956 120.958 119.914 0.147 0.000 2.488 17 V HA 0.101 4.587 4.120 0.409 -0.120 0.277 17 V C 0.076 176.231 176.094 0.102 0.000 1.046 17 V CA 0.628 63.086 62.300 0.263 0.000 0.986 17 V CB 0.203 32.196 31.823 0.284 0.000 0.989 17 V HN 0.212 8.532 8.190 0.217 0.000 0.475 18 c N 5.103 123.774 118.600 0.118 0.000 2.634 18 c HA 0.453 5.012 4.570 -0.018 0.000 0.313 18 c C -0.259 173.914 174.090 0.139 0.000 1.198 18 c CA -2.590 53.748 56.329 0.015 0.000 1.605 18 c CB 2.739 45.156 42.510 -0.156 0.000 2.196 18 c HN 1.075 9.316 8.230 0.210 0.115 0.486 19 c N 2.022 120.647 118.600 0.042 0.000 3.255 19 c HA 0.322 5.178 4.570 0.477 0.000 0.282 19 c C -1.139 172.993 174.090 0.069 0.000 1.441 19 c CA 0.188 56.638 56.329 0.202 0.000 1.785 19 c CB -0.355 42.229 42.510 0.123 0.000 2.583 19 c HN 0.649 8.850 8.230 -0.048 0.000 0.615 20 R N 0.839 121.131 120.500 -0.347 0.000 2.310 20 R HA 0.287 4.579 4.340 -0.080 0.000 0.324 20 R C -0.890 174.962 176.300 -0.746 0.000 0.955 20 R CA -0.427 55.474 56.100 -0.333 0.000 0.830 20 R CB 0.774 30.914 30.300 -0.267 0.000 1.154 20 R HN -0.218 7.731 8.270 -0.535 0.000 0.458 21 F N 0.000 119.950 119.950 -0.001 0.000 2.286 21 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 21 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 21 F CB 0.000 39.001 39.000 0.002 0.000 1.145 21 F HN 0.000 8.393 8.300 0.155 0.000 0.574