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 1bom_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVDEcCLRP cSVDVLLSYC 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 3.996 3.960 0.060 0.000 0.244 1 G C 0.000 174.979 174.900 0.132 0.000 0.946 1 G CA 0.000 45.149 45.100 0.081 0.000 0.502 2 I N 2.417 123.067 120.570 0.133 0.000 3.603 2 I HA 0.121 4.406 4.170 0.192 0.000 0.297 2 I C 0.371 176.476 176.117 -0.020 0.000 1.269 2 I CA 0.588 61.941 61.300 0.089 0.000 1.361 2 I CB 0.907 38.925 38.000 0.031 0.000 1.063 2 I HN -0.111 8.162 8.210 0.105 0.000 0.448 3 V N 2.755 122.672 119.914 0.005 0.000 2.323 3 V HA -0.296 3.805 4.120 -0.031 0.000 0.244 3 V C -0.744 175.346 176.094 -0.006 0.000 1.041 3 V CA 3.055 65.348 62.300 -0.011 0.000 1.025 3 V CB -0.441 31.382 31.823 -0.001 0.000 0.656 3 V HN -0.106 8.055 8.190 0.028 0.046 0.451 4 D N -5.571 114.836 120.400 0.012 0.000 2.358 4 D HA -0.158 4.486 4.640 0.006 0.000 0.241 4 D C 0.702 177.013 176.300 0.018 0.000 1.094 4 D CA 1.788 55.797 54.000 0.014 0.000 0.907 4 D CB -1.424 39.389 40.800 0.021 0.000 0.893 4 D HN 0.280 8.664 8.370 0.023 0.000 0.528 5 E N -2.190 118.016 120.200 0.010 0.000 2.306 5 E HA 0.105 4.473 4.350 0.029 0.000 0.201 5 E C 1.231 177.813 176.600 -0.031 0.000 0.874 5 E CA 1.794 58.201 56.400 0.011 0.000 0.972 5 E CB 1.709 31.436 29.700 0.044 0.000 0.957 5 E HN -0.639 7.469 8.360 -0.002 0.251 0.492 6 c N -0.512 118.051 118.600 -0.062 0.000 2.527 6 c HA 0.409 5.115 4.570 -0.064 -0.174 0.280 6 c C 1.003 175.069 174.090 -0.040 0.000 1.353 6 c CA 1.600 57.889 56.329 -0.068 0.000 1.749 6 c CB -1.256 41.194 42.510 -0.101 0.000 2.088 6 c HN -0.451 7.740 8.230 -0.065 0.000 0.508 7 C N 0.912 120.194 119.300 -0.031 0.000 2.453 7 C HA -0.196 4.251 4.460 -0.021 0.000 0.277 7 C C 1.484 176.466 174.990 -0.013 0.000 1.262 7 C CA 2.910 61.916 59.018 -0.020 0.000 1.718 7 C CB -0.662 27.069 27.740 -0.014 0.000 2.031 7 C HN 0.012 8.223 8.230 -0.033 0.000 0.480 8 L N -2.237 118.981 121.223 -0.009 0.000 2.023 8 L HA -0.168 4.171 4.340 -0.003 0.000 0.205 8 L C 0.146 177.014 176.870 -0.004 0.000 1.073 8 L CA 1.905 56.743 54.840 -0.003 0.000 0.745 8 L CB 0.643 42.704 42.059 0.003 0.000 0.900 8 L HN -0.326 7.899 8.230 -0.008 0.000 0.435 9 R N -5.828 114.670 120.500 -0.004 0.000 2.888 9 R HA 0.448 4.786 4.340 -0.003 0.000 0.264 9 R C -2.776 173.517 176.300 -0.011 0.000 1.045 9 R CA -3.577 52.521 56.100 -0.003 0.000 0.962 9 R CB -1.256 29.047 30.300 0.005 0.000 1.210 9 R HN -0.742 7.525 8.270 -0.005 0.000 0.479 10 P HA -0.169 4.239 4.420 -0.020 0.000 0.271 10 P C -0.903 176.384 177.300 -0.022 0.000 1.228 10 P CA 0.898 63.990 63.100 -0.015 0.000 0.797 10 P CB 0.412 32.108 31.700 -0.007 0.000 0.914 11 c N -7.340 111.240 118.600 -0.034 0.000 4.051 11 c HA 0.032 4.585 4.570 -0.028 0.000 0.358 11 c C -0.593 173.464 174.090 -0.055 0.000 2.963 11 c CA -1.019 55.277 56.329 -0.055 0.000 1.549 11 c CB -0.318 42.121 42.510 -0.119 0.000 2.653 11 c HN -0.004 8.208 8.230 -0.029 0.000 0.333 12 S N 1.480 117.160 115.700 -0.033 0.000 2.643 12 S HA -0.177 4.273 4.470 -0.033 0.000 0.310 12 S C 1.461 176.048 174.600 -0.022 0.000 1.253 12 S CA 0.988 59.172 58.200 -0.027 0.000 1.047 12 S CB 0.560 63.751 63.200 -0.015 0.000 0.767 12 S HN -0.318 7.977 8.310 -0.026 0.000 0.498 13 V N 6.181 126.081 119.914 -0.023 0.000 2.322 13 V HA -0.485 3.623 4.120 -0.020 0.000 0.258 13 V C 1.051 177.147 176.094 0.002 0.000 1.102 13 V CA 3.600 65.892 62.300 -0.013 0.000 1.106 13 V CB -0.053 31.765 31.823 -0.008 0.000 0.784 13 V HN 0.563 8.737 8.190 -0.027 0.000 0.461 14 D N -2.409 117.995 120.400 0.006 0.000 2.400 14 D HA -0.195 4.457 4.640 0.019 0.000 0.242 14 D C 0.415 176.733 176.300 0.031 0.000 1.077 14 D CA 2.648 56.658 54.000 0.017 0.000 0.943 14 D CB -0.324 40.484 40.800 0.013 0.000 0.882 14 D HN 0.534 8.888 8.370 0.001 0.017 0.529 15 V N -3.486 116.446 119.914 0.031 0.000 3.368 15 V HA 0.041 4.215 4.120 0.090 0.000 0.255 15 V C -0.300 175.854 176.094 0.100 0.000 1.466 15 V CA 0.583 62.922 62.300 0.066 0.000 1.095 15 V CB 1.788 33.632 31.823 0.036 0.000 0.899 15 V HN -0.110 7.830 8.190 0.011 0.256 0.440 16 L N -1.390 119.838 121.223 0.009 0.000 2.307 16 L HA -0.170 4.074 4.340 -0.160 0.000 0.211 16 L C 2.095 179.020 176.870 0.092 0.000 1.099 16 L CA 1.918 56.734 54.840 -0.040 0.000 0.816 16 L CB 0.340 42.329 42.059 -0.117 0.000 0.952 16 L HN -0.611 7.498 8.230 -0.009 0.116 0.455 17 L N 0.142 121.404 121.223 0.066 0.000 2.349 17 L HA -0.399 3.973 4.340 0.053 0.000 0.220 17 L C 1.330 178.255 176.870 0.092 0.000 1.130 17 L CA 3.000 57.879 54.840 0.064 0.000 0.791 17 L CB -0.396 41.687 42.059 0.040 0.000 0.918 17 L HN 0.379 8.508 8.230 0.041 0.126 0.444 18 S N -2.812 112.973 115.700 0.142 0.000 2.524 18 S HA -0.070 4.440 4.470 0.067 0.000 0.216 18 S C 0.751 175.429 174.600 0.131 0.000 0.987 18 S CA 1.467 59.738 58.200 0.119 0.000 0.909 18 S CB 0.126 63.391 63.200 0.110 0.000 0.781 18 S HN -0.298 7.925 8.310 0.169 0.188 0.521 19 Y N -0.154 120.146 120.300 -0.000 0.000 2.439 19 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 19 Y C 0.378 176.278 175.900 -0.000 0.000 1.130 19 Y CA 1.618 59.718 58.100 -0.000 0.000 1.254 19 Y CB 0.401 38.861 38.460 -0.000 0.000 1.000 19 Y HN -0.160 8.185 8.280 0.434 0.195 0.554 20 C N 0.000 119.381 119.300 0.135 0.000 0.000 20 C HA 0.000 4.500 4.460 0.067 0.000 0.000 20 C CA 0.000 59.060 59.018 0.070 0.000 0.000 20 C CB 0.000 27.777 27.740 0.062 0.000 0.000 20 C HN 0.000 8.288 8.230 0.154 0.034 0.000