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 2v8y_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 0.000 176.245 176.300 -0.092 0.000 0.893 51 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 51 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 52 I N 6.331 126.842 120.570 -0.099 0.000 2.312 52 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 52 I C -0.073 175.904 176.117 -0.233 0.000 1.031 52 I CA -0.329 60.855 61.300 -0.193 0.000 1.293 52 I CB 0.939 38.861 38.000 -0.130 0.000 1.403 52 I HN 0.400 nan 8.210 nan 0.000 0.484 53 I N 6.606 126.962 120.570 -0.357 0.000 2.569 53 I HA 0.402 4.572 4.170 -0.001 0.000 0.296 53 I C -1.050 174.801 176.117 -0.445 0.000 1.028 53 I CA -0.563 60.587 61.300 -0.251 0.000 1.082 53 I CB 1.912 39.832 38.000 -0.134 0.000 1.264 53 I HN 0.322 nan 8.210 nan 0.000 0.429 54 Y N 2.794 123.115 120.300 0.035 0.000 2.391 54 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 54 Y C 0.077 176.029 175.900 0.086 0.000 0.965 54 Y CA -0.935 57.211 58.100 0.076 0.000 1.067 54 Y CB 1.472 40.041 38.460 0.182 0.000 1.199 54 Y HN 0.453 nan 8.280 nan 0.000 0.450 55 D N 2.310 122.855 120.400 0.242 0.000 2.449 55 D HA -0.043 4.597 4.640 -0.001 0.000 0.236 55 D C 1.291 177.710 176.300 0.199 0.000 1.149 55 D CA 0.390 54.500 54.000 0.182 0.000 0.878 55 D CB 0.862 41.769 40.800 0.178 0.000 1.198 55 D HN 0.722 nan 8.370 nan 0.000 0.446 56 R N 2.697 123.271 120.500 0.123 0.000 2.096 56 R HA -0.244 4.096 4.340 -0.001 0.000 0.240 56 R C 1.628 177.978 176.300 0.083 0.000 1.139 56 R CA 1.658 57.810 56.100 0.087 0.000 0.952 56 R CB 0.049 30.382 30.300 0.056 0.000 0.854 56 R HN 0.189 nan 8.270 nan 0.000 0.436 57 K N -0.080 120.379 120.400 0.098 0.000 2.002 57 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 57 K C 1.748 178.414 176.600 0.110 0.000 1.048 57 K CA 1.750 58.090 56.287 0.087 0.000 0.930 57 K CB -0.668 31.888 32.500 0.093 0.000 0.714 57 K HN 0.165 nan 8.250 nan 0.000 0.438 58 F N 0.958 120.932 119.950 0.040 0.000 2.091 58 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 58 F C 1.566 177.364 175.800 -0.004 0.000 1.103 58 F CA 1.556 59.580 58.000 0.040 0.000 1.228 58 F CB -0.294 38.769 39.000 0.105 0.000 0.984 58 F HN -0.037 nan 8.300 nan 0.000 0.477 59 L N -0.816 120.377 121.223 -0.050 0.000 2.056 59 L HA -0.259 4.080 4.340 -0.001 0.000 0.207 59 L C 2.549 179.291 176.870 -0.213 0.000 1.078 59 L CA 0.941 55.661 54.840 -0.200 0.000 0.749 59 L CB -0.672 41.359 42.059 -0.046 0.000 0.901 59 L HN 0.164 nan 8.230 nan 0.000 0.433 60 M N -0.414 119.115 119.600 -0.118 0.000 2.159 60 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 60 M C 2.110 178.326 176.300 -0.139 0.000 1.063 60 M CA 1.641 56.881 55.300 -0.101 0.000 1.110 60 M CB -0.980 31.592 32.600 -0.048 0.000 1.374 60 M HN 0.274 nan 8.290 nan 0.000 0.411 61 E N -0.635 119.459 120.200 -0.177 0.000 2.160 61 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 61 E C 1.948 178.402 176.600 -0.244 0.000 0.991 61 E CA 1.200 57.490 56.400 -0.182 0.000 0.810 61 E CB -0.142 29.466 29.700 -0.154 0.000 0.742 61 E HN 0.485 nan 8.360 nan 0.000 0.466 62 C N 1.231 120.306 119.300 -0.374 0.000 2.522 62 C HA 0.019 4.478 4.460 -0.001 0.000 0.271 62 C C 2.383 177.254 174.990 -0.198 0.000 1.425 62 C CA 0.119 58.937 59.018 -0.333 0.000 1.751 62 C CB -1.155 26.304 27.740 -0.468 0.000 1.775 62 C HN 0.432 nan 8.230 nan 0.000 0.557 63 R N 1.644 122.049 120.500 -0.158 0.000 2.152 63 R HA -0.031 4.309 4.340 -0.001 0.000 0.232 63 R C 0.409 176.659 176.300 -0.083 0.000 1.117 63 R CA 1.160 57.194 56.100 -0.110 0.000 0.981 63 R CB -0.339 29.909 30.300 -0.087 0.000 0.870 63 R HN 0.489 nan 8.270 nan 0.000 0.451 64 N N 0.000 118.652 118.700 -0.079 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 64 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 64 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667