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 1his_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 I N -2.147 118.419 120.570 -0.006 0.000 2.188 2 I HA -0.487 3.786 4.170 0.172 0.000 0.246 2 I C 0.083 176.335 176.117 0.225 0.000 1.033 2 I CA 2.894 64.293 61.300 0.165 0.000 1.307 2 I CB 0.027 38.154 38.000 0.211 0.000 1.005 2 I HN 0.212 8.386 8.210 -0.060 0.000 0.421 3 V N -0.338 119.645 119.914 0.115 0.000 3.444 3 V HA 0.006 4.176 4.120 0.082 0.000 0.308 3 V C -0.506 175.620 176.094 0.053 0.000 1.371 3 V CA 0.741 63.087 62.300 0.077 0.000 1.141 3 V CB -0.432 31.422 31.823 0.051 0.000 1.037 3 V HN -0.121 8.097 8.190 0.082 0.022 0.433 4 E N 1.034 121.267 120.200 0.055 0.000 2.228 4 E HA 0.147 4.516 4.350 0.031 0.000 0.197 4 E C 1.365 177.992 176.600 0.046 0.000 0.909 4 E CA 0.785 57.207 56.400 0.037 0.000 0.911 4 E CB 0.640 30.355 29.700 0.025 0.000 0.887 4 E HN 0.192 8.415 8.360 0.065 0.176 0.481 5 Q N 1.011 120.849 119.800 0.062 0.000 2.084 5 Q HA -0.368 4.003 4.340 0.052 0.000 0.215 5 Q C 0.570 176.613 176.000 0.071 0.000 1.020 5 Q CA 3.008 58.856 55.803 0.075 0.000 0.887 5 Q CB -0.215 28.598 28.738 0.126 0.000 0.975 5 Q HN 0.142 8.450 8.270 0.063 0.000 0.413 6 c N -6.662 111.984 118.600 0.077 0.000 2.906 6 c HA 0.172 4.908 4.570 0.042 -0.141 0.274 6 c C 0.346 174.451 174.090 0.026 0.000 1.257 6 c CA -0.731 55.625 56.329 0.045 0.000 1.695 6 c CB -1.589 40.938 42.510 0.029 0.000 1.958 6 c HN 0.188 8.475 8.230 0.099 0.003 0.619 7 C N -0.211 119.105 119.300 0.027 0.000 3.188 7 C HA 0.136 4.602 4.460 0.011 0.000 0.315 7 C C 0.262 175.262 174.990 0.016 0.000 1.285 7 C CA -0.062 58.967 59.018 0.017 0.000 1.729 7 C CB 0.870 28.619 27.740 0.016 0.000 2.257 7 C HN -0.281 7.848 8.230 0.035 0.122 0.645 8 T N 5.834 120.400 114.554 0.021 0.000 3.243 8 T HA 0.238 4.597 4.350 0.015 0.000 0.245 8 T C -1.448 173.264 174.700 0.020 0.000 1.263 8 T CA 0.521 62.632 62.100 0.018 0.000 1.228 8 T CB -1.274 67.606 68.868 0.019 0.000 1.097 8 T HN 0.153 8.275 8.240 0.027 0.135 0.628 9 S N 0.122 115.833 115.700 0.018 0.000 2.993 9 S HA -0.137 4.342 4.470 0.015 0.000 0.447 9 S C -1.648 172.964 174.600 0.020 0.000 0.781 9 S CA 0.037 58.248 58.200 0.019 0.000 1.310 9 S CB -0.012 63.201 63.200 0.022 0.000 1.483 9 S HN -0.831 7.408 8.310 0.016 0.081 0.459 10 I N 0.130 120.712 120.570 0.020 0.000 2.364 10 I HA 0.062 4.240 4.170 0.014 0.000 0.241 10 I C 0.744 176.877 176.117 0.026 0.000 1.082 10 I CA 0.438 61.749 61.300 0.019 0.000 1.401 10 I CB 0.264 38.274 38.000 0.017 0.000 1.126 10 I HN 0.145 8.367 8.210 0.021 0.000 0.429 11 c N -3.926 114.696 118.600 0.035 0.000 0.168 11 c HA -0.163 4.440 4.570 0.055 0.000 0.017 11 c C -1.620 172.502 174.090 0.053 0.000 0.171 11 c CA -0.321 56.039 56.329 0.052 0.000 0.499 11 c CB -0.956 41.593 42.510 0.065 0.000 3.212 11 c HN -0.159 8.090 8.230 0.032 0.000 1.118 12 S N 0.891 116.635 115.700 0.073 0.000 2.759 12 S HA 0.193 4.697 4.470 0.057 0.000 0.310 12 S C 0.194 174.844 174.600 0.084 0.000 1.123 12 S CA -0.999 57.248 58.200 0.077 0.000 0.959 12 S CB 2.648 65.906 63.200 0.096 0.000 1.172 12 S HN -0.093 8.270 8.310 0.089 0.000 0.539 13 L N -0.179 121.096 121.223 0.087 0.000 2.551 13 L HA -0.003 4.365 4.340 0.048 0.000 0.228 13 L C -0.466 176.479 176.870 0.124 0.000 1.153 13 L CA 1.469 56.357 54.840 0.081 0.000 0.851 13 L CB -0.423 41.678 42.059 0.070 0.000 0.959 13 L HN 0.420 8.699 8.230 0.082 0.000 0.451 14 Y N -1.407 118.919 120.300 0.043 0.000 2.539 14 Y HA 0.045 4.623 4.550 0.046 0.000 0.284 14 Y C 1.240 177.184 175.900 0.073 0.000 1.134 14 Y CA 2.226 60.354 58.100 0.047 0.000 1.251 14 Y CB 1.653 40.131 38.460 0.031 0.000 1.260 14 Y HN -0.566 7.772 8.280 0.225 0.077 0.528 15 Q N -2.420 117.453 119.800 0.121 0.000 2.226 15 Q HA -0.303 4.046 4.340 0.015 0.000 0.204 15 Q C 1.100 177.182 176.000 0.136 0.000 0.975 15 Q CA 2.868 58.717 55.803 0.077 0.000 0.866 15 Q CB 0.092 28.906 28.738 0.126 0.000 0.915 15 Q HN -0.375 8.034 8.270 0.231 0.000 0.440 16 L N -4.219 117.076 121.223 0.120 0.000 2.653 16 L HA 0.189 4.722 4.340 0.321 0.000 0.231 16 L C 0.377 177.296 176.870 0.082 0.000 1.153 16 L CA -0.339 54.576 54.840 0.124 0.000 0.933 16 L CB 0.190 42.237 42.059 -0.020 0.000 1.175 16 L HN -0.391 7.935 8.230 0.077 -0.049 0.473 17 E N 1.225 121.434 120.200 0.014 0.000 2.162 17 E HA -0.018 4.324 4.350 -0.014 0.000 0.193 17 E C 0.747 177.321 176.600 -0.042 0.000 0.953 17 E CA 0.850 57.209 56.400 -0.069 0.000 0.849 17 E CB 1.327 30.893 29.700 -0.224 0.000 0.810 17 E HN 0.141 8.214 8.360 -0.072 0.243 0.470 18 N N 1.390 119.985 118.700 -0.176 0.000 3.117 18 N HA -0.168 4.433 4.740 -0.232 0.000 0.323 18 N C -0.641 174.678 175.510 -0.319 0.000 1.245 18 N CA 1.126 54.029 53.050 -0.245 0.000 1.191 18 N CB -0.928 37.349 38.487 -0.350 0.000 1.451 18 N HN -0.219 7.985 8.380 -0.293 0.000 0.555 19 Y N -1.630 118.603 120.300 -0.111 0.000 2.640 19 Y HA 0.128 4.644 4.550 -0.058 0.000 0.274 19 Y C -0.243 175.622 175.900 -0.057 0.000 1.164 19 Y CA 1.188 59.247 58.100 -0.068 0.000 1.189 19 Y CB 2.197 40.622 38.460 -0.059 0.000 1.333 19 Y HN 0.107 8.330 8.280 0.093 0.113 0.494 20 C N -1.245 118.106 119.300 0.084 0.000 3.017 20 C HA 0.536 5.011 4.460 0.025 0.000 0.380 20 C C -1.471 173.517 174.990 -0.003 0.000 1.583 20 C CA -1.670 57.367 59.018 0.031 0.000 1.616 20 C CB 3.251 31.010 27.740 0.032 0.000 2.145 20 C HN 0.213 8.504 8.230 0.102 0.000 0.466 21 N N 0.000 118.700 118.700 0.000 0.000 1.763 21 N HA 0.000 4.744 4.740 0.007 0.000 0.220 21 N CA 0.000 53.050 53.050 0.001 0.000 0.885 21 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 21 N HN 0.000 8.384 8.380 0.007 0.000 0.667