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 2jgb_1_B DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRNSP 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.231 176.300 -0.116 0.000 0.893 51 R CA 0.000 56.058 56.100 -0.069 0.000 0.921 51 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 52 I N 5.586 126.077 120.570 -0.132 0.000 2.322 52 I HA 0.297 4.468 4.170 0.001 0.000 0.292 52 I C -0.043 175.870 176.117 -0.340 0.000 1.060 52 I CA -0.114 61.035 61.300 -0.252 0.000 1.309 52 I CB 0.673 38.557 38.000 -0.194 0.000 1.415 52 I HN 0.342 nan 8.210 nan 0.000 0.492 53 I N 6.909 127.210 120.570 -0.448 0.000 2.433 53 I HA 0.383 4.554 4.170 0.001 0.000 0.292 53 I C -0.979 174.831 176.117 -0.512 0.000 1.001 53 I CA -0.693 60.406 61.300 -0.336 0.000 1.119 53 I CB 1.573 39.462 38.000 -0.183 0.000 1.289 53 I HN 0.389 nan 8.210 nan 0.000 0.438 54 Y N 3.655 123.938 120.300 -0.028 0.000 2.391 54 Y HA 0.245 4.796 4.550 0.000 0.000 0.341 54 Y C 0.086 176.008 175.900 0.037 0.000 0.965 54 Y CA -1.179 56.913 58.100 -0.013 0.000 1.067 54 Y CB 1.510 40.030 38.460 0.101 0.000 1.199 54 Y HN 0.552 nan 8.280 nan 0.000 0.450 55 D N 2.246 122.768 120.400 0.204 0.000 2.358 55 D HA 0.086 4.727 4.640 0.001 0.000 0.244 55 D C 0.910 177.323 176.300 0.189 0.000 1.163 55 D CA -0.512 53.582 54.000 0.156 0.000 0.945 55 D CB 1.414 42.284 40.800 0.117 0.000 1.152 55 D HN 0.647 nan 8.370 nan 0.000 0.451 56 R N 0.625 121.198 120.500 0.122 0.000 2.083 56 R HA -0.205 4.136 4.340 0.001 0.000 0.237 56 R C 2.224 178.579 176.300 0.092 0.000 1.137 56 R CA 1.675 57.832 56.100 0.095 0.000 0.951 56 R CB -0.128 30.208 30.300 0.060 0.000 0.851 56 R HN 0.537 nan 8.270 nan 0.000 0.434 57 K N -0.474 119.985 120.400 0.100 0.000 2.063 57 K HA -0.218 4.103 4.320 0.001 0.000 0.208 57 K C 1.968 178.625 176.600 0.096 0.000 1.048 57 K CA 1.816 58.153 56.287 0.082 0.000 0.928 57 K CB -0.311 32.240 32.500 0.085 0.000 0.713 57 K HN 0.145 nan 8.250 nan 0.000 0.442 58 F N 1.655 121.623 119.950 0.030 0.000 2.102 58 F HA -0.173 4.355 4.527 0.001 0.000 0.298 58 F C 1.782 177.563 175.800 -0.032 0.000 1.105 58 F CA 1.367 59.383 58.000 0.025 0.000 1.239 58 F CB -0.218 38.839 39.000 0.095 0.000 0.991 58 F HN -0.024 nan 8.300 nan 0.000 0.474 59 L N -0.550 120.721 121.223 0.080 0.000 2.013 59 L HA -0.318 4.023 4.340 0.001 0.000 0.212 59 L C 2.562 179.347 176.870 -0.142 0.000 1.073 59 L CA 1.343 56.140 54.840 -0.073 0.000 0.753 59 L CB -0.721 41.346 42.059 0.013 0.000 0.890 59 L HN 0.220 nan 8.230 nan 0.000 0.432 60 M N -0.632 118.918 119.600 -0.084 0.000 2.159 60 M HA -0.200 4.281 4.480 0.001 0.000 0.263 60 M C 2.084 178.305 176.300 -0.133 0.000 1.063 60 M CA 1.618 56.867 55.300 -0.085 0.000 1.110 60 M CB -1.062 31.513 32.600 -0.043 0.000 1.374 60 M HN 0.277 nan 8.290 nan 0.000 0.411 61 E N -0.602 119.486 120.200 -0.187 0.000 2.204 61 E HA -0.168 4.182 4.350 0.001 0.000 0.195 61 E C 1.942 178.372 176.600 -0.284 0.000 0.990 61 E CA 1.115 57.377 56.400 -0.230 0.000 0.821 61 E CB -0.136 29.409 29.700 -0.258 0.000 0.750 61 E HN 0.490 nan 8.360 nan 0.000 0.477 62 C N 0.403 119.484 119.300 -0.365 0.000 2.500 62 C HA 0.066 4.526 4.460 0.001 0.000 0.273 62 C C 2.342 177.223 174.990 -0.181 0.000 1.428 62 C CA -0.188 58.644 59.018 -0.309 0.000 1.766 62 C CB -0.959 26.561 27.740 -0.366 0.000 1.817 62 C HN 0.360 nan 8.230 nan 0.000 0.543 63 R N 1.727 122.139 120.500 -0.147 0.000 2.152 63 R HA -0.069 4.272 4.340 0.001 0.000 0.232 63 R C 1.120 177.372 176.300 -0.081 0.000 1.117 63 R CA 1.146 57.187 56.100 -0.098 0.000 0.981 63 R CB -0.122 30.130 30.300 -0.080 0.000 0.870 63 R HN 0.527 nan 8.270 nan 0.000 0.451 64 N N 0.182 118.830 118.700 -0.088 0.000 2.268 64 N HA 0.028 4.769 4.740 0.001 0.000 0.204 64 N C -0.801 174.671 175.510 -0.064 0.000 1.124 64 N CA 0.247 53.257 53.050 -0.067 0.000 0.838 64 N CB 1.098 39.548 38.487 -0.062 0.000 0.994 64 N HN 0.114 nan 8.380 nan 0.000 0.489 65 S N 0.714 116.368 115.700 -0.075 0.000 2.536 65 S HA 0.738 5.209 4.470 0.001 0.000 0.298 65 S C -2.372 172.195 174.600 -0.054 0.000 1.083 65 S CA -1.078 57.084 58.200 -0.062 0.000 0.995 65 S CB 2.075 65.233 63.200 -0.071 0.000 1.058 65 S HN -0.018 nan 8.310 nan 0.000 0.488 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P CA 0.000 63.082 63.100 -0.031 0.000 0.800 66 P CB 0.000 31.687 31.700 -0.022 0.000 0.726