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 2jgc_1_B DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRNSPV 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 0.000 176.228 176.300 -0.120 0.000 0.893 51 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 51 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 52 I N 5.838 126.322 120.570 -0.142 0.000 2.308 52 I HA 0.300 4.471 4.170 0.001 0.000 0.293 52 I C -0.018 175.874 176.117 -0.375 0.000 1.078 52 I CA -0.233 60.906 61.300 -0.268 0.000 1.292 52 I CB 0.710 38.574 38.000 -0.227 0.000 1.423 52 I HN 0.364 nan 8.210 nan 0.000 0.493 53 I N 6.916 127.214 120.570 -0.455 0.000 2.404 53 I HA 0.347 4.517 4.170 0.001 0.000 0.293 53 I C -0.894 174.908 176.117 -0.524 0.000 0.992 53 I CA -0.610 60.477 61.300 -0.356 0.000 1.149 53 I CB 1.257 39.142 38.000 -0.192 0.000 1.315 53 I HN 0.403 nan 8.210 nan 0.000 0.446 54 Y N 3.998 124.274 120.300 -0.041 0.000 2.350 54 Y HA 0.224 4.774 4.550 0.000 0.000 0.338 54 Y C 0.041 175.957 175.900 0.027 0.000 0.961 54 Y CA -1.326 56.756 58.100 -0.030 0.000 1.100 54 Y CB 1.359 39.864 38.460 0.075 0.000 1.179 54 Y HN 0.550 nan 8.280 nan 0.000 0.454 55 D N 2.537 123.052 120.400 0.192 0.000 2.382 55 D HA 0.010 4.651 4.640 0.001 0.000 0.240 55 D C 0.978 177.400 176.300 0.203 0.000 1.146 55 D CA -0.349 53.747 54.000 0.160 0.000 0.897 55 D CB 1.221 42.096 40.800 0.125 0.000 1.197 55 D HN 0.650 nan 8.370 nan 0.000 0.432 56 R N 1.029 121.608 120.500 0.131 0.000 2.081 56 R HA -0.191 4.150 4.340 0.001 0.000 0.235 56 R C 2.067 178.423 176.300 0.094 0.000 1.131 56 R CA 1.420 57.581 56.100 0.100 0.000 0.960 56 R CB -0.078 30.260 30.300 0.064 0.000 0.856 56 R HN 0.524 nan 8.270 nan 0.000 0.436 57 K N -0.353 120.107 120.400 0.100 0.000 2.020 57 K HA -0.230 4.091 4.320 0.001 0.000 0.212 57 K C 1.980 178.633 176.600 0.089 0.000 1.050 57 K CA 2.008 58.344 56.287 0.081 0.000 0.929 57 K CB -0.352 32.200 32.500 0.088 0.000 0.714 57 K HN 0.150 nan 8.250 nan 0.000 0.443 58 F N 1.642 121.606 119.950 0.024 0.000 2.095 58 F HA -0.193 4.335 4.527 0.001 0.000 0.298 58 F C 1.820 177.599 175.800 -0.036 0.000 1.104 58 F CA 1.364 59.374 58.000 0.016 0.000 1.232 58 F CB -0.202 38.842 39.000 0.073 0.000 0.987 58 F HN -0.001 nan 8.300 nan 0.000 0.475 59 L N -0.546 120.730 121.223 0.088 0.000 2.042 59 L HA -0.296 4.045 4.340 0.001 0.000 0.210 59 L C 2.522 179.307 176.870 -0.141 0.000 1.076 59 L CA 1.179 55.986 54.840 -0.056 0.000 0.749 59 L CB -0.647 41.440 42.059 0.046 0.000 0.893 59 L HN 0.233 nan 8.230 nan 0.000 0.432 60 M N -0.611 118.936 119.600 -0.088 0.000 2.159 60 M HA -0.197 4.284 4.480 0.001 0.000 0.263 60 M C 2.076 178.293 176.300 -0.139 0.000 1.063 60 M CA 1.620 56.867 55.300 -0.088 0.000 1.110 60 M CB -1.049 31.525 32.600 -0.044 0.000 1.374 60 M HN 0.259 nan 8.290 nan 0.000 0.411 61 E N -0.721 119.359 120.200 -0.200 0.000 2.150 61 E HA -0.154 4.197 4.350 0.001 0.000 0.193 61 E C 2.085 178.510 176.600 -0.292 0.000 0.985 61 E CA 1.115 57.375 56.400 -0.232 0.000 0.814 61 E CB -0.131 29.414 29.700 -0.258 0.000 0.752 61 E HN 0.468 nan 8.360 nan 0.000 0.466 62 C N 1.104 120.160 119.300 -0.406 0.000 2.432 62 C HA -0.068 4.393 4.460 0.001 0.000 0.282 62 C C 2.528 177.399 174.990 -0.198 0.000 1.388 62 C CA 0.715 59.525 59.018 -0.346 0.000 1.777 62 C CB -1.088 26.412 27.740 -0.400 0.000 1.882 62 C HN 0.442 nan 8.230 nan 0.000 0.520 63 R N 1.372 121.777 120.500 -0.160 0.000 2.193 63 R HA -0.064 4.276 4.340 0.001 0.000 0.229 63 R C 0.777 177.026 176.300 -0.085 0.000 1.110 63 R CA 1.649 57.687 56.100 -0.104 0.000 0.988 63 R CB -0.416 29.835 30.300 -0.082 0.000 0.871 63 R HN 0.433 nan 8.270 nan 0.000 0.458 64 N N 0.396 119.039 118.700 -0.094 0.000 2.279 64 N HA 0.107 4.847 4.740 0.001 0.000 0.226 64 N C -1.066 174.402 175.510 -0.071 0.000 1.126 64 N CA 0.076 53.083 53.050 -0.072 0.000 0.846 64 N CB 1.395 39.842 38.487 -0.066 0.000 1.050 64 N HN 0.069 nan 8.380 nan 0.000 0.502 65 S N 1.590 117.241 115.700 -0.081 0.000 2.596 65 S HA 0.383 4.853 4.470 0.001 0.000 0.318 65 S C -2.317 172.250 174.600 -0.054 0.000 1.097 65 S CA -0.897 57.263 58.200 -0.068 0.000 1.080 65 S CB 1.986 65.135 63.200 -0.086 0.000 0.991 65 S HN 0.066 nan 8.310 nan 0.000 0.471 66 P HA 0.563 nan 4.420 nan 0.000 0.237 66 P C -0.394 176.891 177.300 -0.024 0.000 1.788 66 P CA 0.095 63.177 63.100 -0.030 0.000 1.061 66 P CB -0.348 31.338 31.700 -0.023 0.000 1.967 67 V N 0.000 119.898 119.914 -0.026 0.000 0.000 67 V HA 0.000 4.121 4.120 0.001 0.000 0.000 67 V CA 0.000 nan 62.300 nan 0.000 0.000 67 V CB 0.000 nan 31.823 nan 0.000 0.000 67 V HN 0.000 nan 8.190 nan 0.000 0.000