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 2v8w_1_B DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRN 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 0.000 176.239 176.300 -0.102 0.000 0.893 51 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 51 R CB 0.000 30.270 30.300 -0.049 0.000 0.687 52 I N 6.321 126.824 120.570 -0.112 0.000 2.363 52 I HA 0.247 4.421 4.170 0.006 0.000 0.292 52 I C 0.129 176.087 176.117 -0.265 0.000 1.075 52 I CA 0.062 61.230 61.300 -0.220 0.000 1.333 52 I CB 0.575 38.482 38.000 -0.156 0.000 1.415 52 I HN 0.363 nan 8.210 nan 0.000 0.502 53 I N 6.765 127.110 120.570 -0.374 0.000 2.530 53 I HA 0.399 4.573 4.170 0.006 0.000 0.297 53 I C -0.935 174.920 176.117 -0.438 0.000 1.011 53 I CA -0.635 60.503 61.300 -0.269 0.000 1.107 53 I CB 1.543 39.461 38.000 -0.136 0.000 1.285 53 I HN 0.343 nan 8.210 nan 0.000 0.436 54 Y N 3.077 123.383 120.300 0.011 0.000 2.373 54 Y HA 0.259 4.811 4.550 0.003 0.000 0.336 54 Y C 0.101 176.045 175.900 0.073 0.000 0.979 54 Y CA -0.952 57.174 58.100 0.044 0.000 1.080 54 Y CB 1.492 40.041 38.460 0.149 0.000 1.190 54 Y HN 0.483 nan 8.280 nan 0.000 0.446 55 D N 2.675 123.213 120.400 0.231 0.000 2.506 55 D HA -0.064 4.580 4.640 0.006 0.000 0.234 55 D C 1.262 177.685 176.300 0.205 0.000 1.143 55 D CA 0.441 54.551 54.000 0.183 0.000 0.871 55 D CB 0.876 41.786 40.800 0.183 0.000 1.190 55 D HN 0.745 nan 8.370 nan 0.000 0.459 56 R N 2.980 123.556 120.500 0.128 0.000 2.091 56 R HA -0.215 4.128 4.340 0.006 0.000 0.238 56 R C 1.579 177.931 176.300 0.087 0.000 1.136 56 R CA 1.444 57.600 56.100 0.094 0.000 0.959 56 R CB 0.067 30.402 30.300 0.059 0.000 0.856 56 R HN 0.189 nan 8.270 nan 0.000 0.437 57 K N -0.058 120.402 120.400 0.100 0.000 2.057 57 K HA -0.127 4.197 4.320 0.006 0.000 0.207 57 K C 1.702 178.364 176.600 0.104 0.000 1.049 57 K CA 1.482 57.819 56.287 0.082 0.000 0.931 57 K CB -0.576 31.974 32.500 0.083 0.000 0.714 57 K HN 0.163 nan 8.250 nan 0.000 0.440 58 F N 0.816 120.789 119.950 0.039 0.000 2.095 58 F HA -0.167 4.362 4.527 0.003 0.000 0.298 58 F C 1.500 177.298 175.800 -0.004 0.000 1.104 58 F CA 1.494 59.518 58.000 0.039 0.000 1.232 58 F CB -0.179 38.881 39.000 0.101 0.000 0.987 58 F HN -0.059 nan 8.300 nan 0.000 0.475 59 L N -0.754 120.471 121.223 0.003 0.000 2.056 59 L HA -0.243 4.100 4.340 0.006 0.000 0.207 59 L C 2.521 179.271 176.870 -0.200 0.000 1.078 59 L CA 0.813 55.557 54.840 -0.159 0.000 0.749 59 L CB -0.662 41.385 42.059 -0.021 0.000 0.901 59 L HN 0.157 nan 8.230 nan 0.000 0.433 60 M N -0.358 119.176 119.600 -0.110 0.000 2.159 60 M HA -0.207 4.276 4.480 0.006 0.000 0.263 60 M C 2.093 178.308 176.300 -0.142 0.000 1.063 60 M CA 1.657 56.897 55.300 -0.099 0.000 1.110 60 M CB -0.992 31.579 32.600 -0.048 0.000 1.374 60 M HN 0.282 nan 8.290 nan 0.000 0.411 61 E N -0.763 119.324 120.200 -0.189 0.000 2.204 61 E HA -0.159 4.195 4.350 0.006 0.000 0.195 61 E C 1.902 178.353 176.600 -0.248 0.000 0.990 61 E CA 1.049 57.331 56.400 -0.195 0.000 0.821 61 E CB -0.137 29.457 29.700 -0.177 0.000 0.750 61 E HN 0.483 nan 8.360 nan 0.000 0.477 62 C N 1.387 120.469 119.300 -0.365 0.000 2.522 62 C HA 0.026 4.490 4.460 0.006 0.000 0.271 62 C C 2.339 177.217 174.990 -0.188 0.000 1.425 62 C CA 0.037 58.867 59.018 -0.314 0.000 1.751 62 C CB -1.229 26.254 27.740 -0.429 0.000 1.775 62 C HN 0.428 nan 8.230 nan 0.000 0.557 63 R N 1.822 122.233 120.500 -0.149 0.000 2.193 63 R HA -0.024 4.320 4.340 0.006 0.000 0.229 63 R C 0.340 176.593 176.300 -0.078 0.000 1.110 63 R CA 1.160 57.199 56.100 -0.102 0.000 0.988 63 R CB -0.313 29.939 30.300 -0.080 0.000 0.871 63 R HN 0.543 nan 8.270 nan 0.000 0.458 64 N N 0.000 118.654 118.700 -0.077 0.000 1.763 64 N HA 0.000 4.743 4.740 0.006 0.000 0.220 64 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 64 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667