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 2kup_1_B DATA FIRST_RESID 1 DATA SEQUENCE LFRLRHFPCG NVNYGYQQQ 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 L HA 0.000 4.395 4.340 0.092 0.000 0.249 1 L C 0.000 176.928 176.870 0.097 0.000 1.165 1 L CA 0.000 54.886 54.840 0.076 0.000 0.813 1 L CB 0.000 42.082 42.059 0.038 0.000 0.961 2 F N 4.282 124.234 119.950 0.003 0.000 2.456 2 F HA 0.175 4.706 4.527 0.007 0.000 0.358 2 F C 0.133 175.939 175.800 0.010 0.000 1.095 2 F CA -0.393 57.610 58.000 0.005 0.000 1.216 2 F CB 0.783 39.784 39.000 0.001 0.000 1.125 2 F HN 0.082 8.549 8.300 0.279 0.000 0.549 3 R N 5.864 126.152 120.500 -0.354 0.000 2.205 3 R HA 0.178 4.510 4.340 -0.014 0.000 0.342 3 R C -0.884 175.360 176.300 -0.094 0.000 1.058 3 R CA -0.672 55.327 56.100 -0.168 0.000 0.904 3 R CB 0.017 30.203 30.300 -0.190 0.000 1.089 3 R HN 0.294 8.101 8.270 -0.772 0.000 0.471 4 L N 4.915 126.234 121.223 0.160 0.000 2.464 4 L HA 0.164 4.737 4.340 0.388 0.000 0.264 4 L C 1.045 178.005 176.870 0.150 0.000 1.199 4 L CA 0.432 55.410 54.840 0.229 0.000 0.818 4 L CB 1.063 43.218 42.059 0.160 0.000 1.102 4 L HN 0.237 8.562 8.230 0.158 0.000 0.473 5 R N 0.056 120.676 120.500 0.199 0.000 2.193 5 R HA -0.069 4.353 4.340 0.137 0.000 0.213 5 R C -0.841 175.621 176.300 0.271 0.000 1.055 5 R CA 1.023 57.246 56.100 0.204 0.000 0.995 5 R CB 0.118 30.553 30.300 0.225 0.000 0.893 5 R HN 0.661 9.079 8.270 0.247 0.000 0.459 6 H N -6.774 112.368 119.070 0.121 0.000 2.967 6 H HA 0.123 4.769 4.556 0.151 0.000 0.318 6 H C -2.172 173.278 175.328 0.205 0.000 1.375 6 H CA -1.275 54.861 56.048 0.146 0.000 1.132 6 H CB 1.276 31.105 29.762 0.111 0.000 1.848 6 H HN -0.386 7.959 8.280 0.165 0.034 0.524 7 F N 2.480 122.350 119.950 -0.132 0.000 2.445 7 F HA 0.158 4.601 4.527 -0.140 0.000 0.359 7 F C -0.947 174.698 175.800 -0.257 0.000 1.101 7 F CA -2.931 54.982 58.000 -0.145 0.000 1.177 7 F CB 1.034 40.037 39.000 0.005 0.000 1.110 7 F HN -0.154 8.367 8.300 0.370 0.000 0.522 8 P HA 0.040 4.223 4.420 -0.395 0.000 0.253 8 P C -1.924 175.135 177.300 -0.402 0.000 1.260 8 P CA -0.138 62.669 63.100 -0.488 0.000 0.800 8 P CB 0.325 31.781 31.700 -0.406 0.000 1.162 9 C N -1.718 117.261 119.300 -0.536 0.000 2.441 9 C HA 0.140 4.481 4.460 -0.198 0.000 0.318 9 C C 0.561 175.542 174.990 -0.014 0.000 1.222 9 C CA -0.473 58.363 59.018 -0.304 0.000 1.474 9 C CB 1.891 29.350 27.740 -0.469 0.000 2.125 9 C HN -0.740 6.897 8.230 -0.841 0.088 0.479 10 G N 4.451 113.263 108.800 0.020 0.000 2.744 10 G HA2 0.090 4.123 3.960 0.121 0.000 0.211 10 G HA3 0.090 4.081 3.960 0.052 0.000 0.211 10 G C -0.514 174.425 174.900 0.064 0.000 1.146 10 G CA 0.006 45.149 45.100 0.072 0.000 0.787 10 G HN 0.461 8.738 8.290 -0.021 0.000 0.534 11 N N 1.063 119.784 118.700 0.035 0.000 2.476 11 N HA 0.275 5.021 4.740 0.009 0.000 0.257 11 N C -1.521 173.985 175.510 -0.005 0.000 0.970 11 N CA -0.415 52.641 53.050 0.010 0.000 0.938 11 N CB 0.785 39.271 38.487 -0.001 0.000 1.144 11 N HN -0.399 7.993 8.380 0.019 0.000 0.500 12 V N 3.372 123.239 119.914 -0.078 0.000 2.817 12 V HA 0.128 4.190 4.120 -0.096 0.000 0.303 12 V C -1.653 174.205 176.094 -0.393 0.000 1.151 12 V CA -0.797 61.390 62.300 -0.189 0.000 0.929 12 V CB 2.940 34.666 31.823 -0.163 0.000 1.030 12 V HN 0.187 8.324 8.190 -0.089 0.000 0.427 13 N N 7.074 125.600 118.700 -0.290 0.000 2.419 13 N HA 0.089 4.693 4.740 -0.227 0.000 0.264 13 N C -0.677 174.670 175.510 -0.271 0.000 1.031 13 N CA -0.652 52.256 53.050 -0.237 0.000 0.951 13 N CB -0.379 38.058 38.487 -0.083 0.000 1.101 13 N HN 0.096 8.366 8.380 -0.182 0.000 0.488 14 Y N 2.556 122.863 120.300 0.011 0.000 2.486 14 Y HA 0.003 4.556 4.550 0.004 0.000 0.348 14 Y C 0.496 176.400 175.900 0.007 0.000 1.000 14 Y CA 0.141 58.243 58.100 0.004 0.000 1.253 14 Y CB -0.226 38.228 38.460 -0.009 0.000 1.140 14 Y HN 0.303 8.527 8.280 -0.092 0.000 0.526 15 G N 4.565 113.462 108.800 0.161 0.000 2.557 15 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.213 15 G HA3 -0.128 3.934 3.960 0.170 0.000 0.213 15 G C -1.071 173.820 174.900 -0.015 0.000 1.221 15 G CA 0.334 45.483 45.100 0.081 0.000 0.832 15 G HN 0.500 8.900 8.290 0.184 0.000 0.556 16 Y N 1.282 121.609 120.300 0.044 0.000 2.341 16 Y HA 0.057 4.620 4.550 0.021 0.000 0.340 16 Y C 0.014 175.926 175.900 0.020 0.000 0.997 16 Y CA -0.881 57.235 58.100 0.026 0.000 1.149 16 Y CB 0.497 38.967 38.460 0.016 0.000 1.171 16 Y HN -0.379 8.168 8.280 0.444 0.000 0.494 17 Q N 2.463 122.318 119.800 0.092 0.000 2.225 17 Q HA 0.044 4.406 4.340 0.036 0.000 0.222 17 Q C 0.105 176.134 176.000 0.047 0.000 0.887 17 Q CA 0.309 56.139 55.803 0.044 0.000 0.958 17 Q CB 0.203 28.942 28.738 0.002 0.000 1.058 17 Q HN 0.319 8.609 8.270 0.033 0.000 0.459 18 Q N -0.342 119.511 119.800 0.088 0.000 2.394 18 Q HA 0.139 4.503 4.340 0.039 0.000 0.273 18 Q C -1.589 174.441 176.000 0.050 0.000 1.089 18 Q CA -1.020 54.823 55.803 0.067 0.000 0.812 18 Q CB 2.397 31.191 28.738 0.093 0.000 1.353 18 Q HN -0.163 8.098 8.270 0.144 0.095 0.438 19 Q N 0.000 119.814 119.800 0.024 0.000 2.315 19 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 19 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 19 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 19 Q HN 0.000 8.283 8.270 0.021 0.000 0.481