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 2v8x_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 0.000 176.247 176.300 -0.088 0.000 0.893 51 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 51 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 52 I N 6.068 126.583 120.570 -0.092 0.000 2.337 52 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 52 I C -0.108 175.880 176.117 -0.215 0.000 1.046 52 I CA -0.087 61.106 61.300 -0.178 0.000 1.324 52 I CB 0.762 38.698 38.000 -0.107 0.000 1.409 52 I HN 0.390 nan 8.210 nan 0.000 0.494 53 I N 6.823 127.180 120.570 -0.354 0.000 2.545 53 I HA 0.367 4.536 4.170 -0.001 0.000 0.292 53 I C -1.065 174.792 176.117 -0.434 0.000 1.040 53 I CA -0.482 60.667 61.300 -0.252 0.000 1.068 53 I CB 1.870 39.795 38.000 -0.126 0.000 1.251 53 I HN 0.318 nan 8.210 nan 0.000 0.424 54 Y N 3.395 123.719 120.300 0.039 0.000 2.376 54 Y HA 0.321 4.870 4.550 -0.000 0.000 0.340 54 Y C 0.232 176.185 175.900 0.090 0.000 0.965 54 Y CA -0.884 57.266 58.100 0.084 0.000 1.078 54 Y CB 1.317 39.892 38.460 0.191 0.000 1.193 54 Y HN 0.448 nan 8.280 nan 0.000 0.452 55 D N 2.210 122.755 120.400 0.242 0.000 2.449 55 D HA -0.050 4.589 4.640 -0.001 0.000 0.236 55 D C 1.284 177.703 176.300 0.199 0.000 1.149 55 D CA 0.330 54.438 54.000 0.181 0.000 0.878 55 D CB 0.843 41.747 40.800 0.174 0.000 1.198 55 D HN 0.703 nan 8.370 nan 0.000 0.446 56 R N 2.508 123.082 120.500 0.123 0.000 2.139 56 R HA -0.212 4.128 4.340 -0.001 0.000 0.243 56 R C 1.435 177.783 176.300 0.080 0.000 1.145 56 R CA 1.434 57.586 56.100 0.087 0.000 0.976 56 R CB 0.140 30.474 30.300 0.056 0.000 0.866 56 R HN 0.183 nan 8.270 nan 0.000 0.449 57 K N -0.401 120.062 120.400 0.105 0.000 2.076 57 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 57 K C 1.621 178.289 176.600 0.113 0.000 1.051 57 K CA 1.049 57.389 56.287 0.089 0.000 0.949 57 K CB -0.446 32.109 32.500 0.091 0.000 0.726 57 K HN 0.089 nan 8.250 nan 0.000 0.443 58 F N 0.929 120.907 119.950 0.047 0.000 2.134 58 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 58 F C 1.429 177.233 175.800 0.006 0.000 1.097 58 F CA 1.442 59.471 58.000 0.049 0.000 1.264 58 F CB -0.169 38.901 39.000 0.116 0.000 1.001 58 F HN -0.069 nan 8.300 nan 0.000 0.479 59 L N -0.753 120.430 121.223 -0.067 0.000 2.093 59 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 59 L C 2.489 179.226 176.870 -0.223 0.000 1.085 59 L CA 0.801 55.513 54.840 -0.213 0.000 0.755 59 L CB -0.645 41.380 42.059 -0.056 0.000 0.904 59 L HN 0.150 nan 8.230 nan 0.000 0.435 60 M N -0.431 119.092 119.600 -0.127 0.000 2.159 60 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 60 M C 2.014 178.229 176.300 -0.142 0.000 1.063 60 M CA 1.575 56.812 55.300 -0.105 0.000 1.110 60 M CB -0.948 31.621 32.600 -0.051 0.000 1.374 60 M HN 0.270 nan 8.290 nan 0.000 0.411 61 E N -1.043 119.045 120.200 -0.186 0.000 2.338 61 E HA -0.128 4.222 4.350 -0.001 0.000 0.197 61 E C 1.817 178.262 176.600 -0.257 0.000 1.007 61 E CA 0.556 56.844 56.400 -0.187 0.000 0.849 61 E CB -0.081 29.530 29.700 -0.148 0.000 0.774 61 E HN 0.449 nan 8.360 nan 0.000 0.506 62 C N 0.972 120.053 119.300 -0.365 0.000 2.673 62 C HA 0.077 4.537 4.460 -0.001 0.000 0.264 62 C C 2.382 177.252 174.990 -0.199 0.000 1.304 62 C CA -0.231 58.584 59.018 -0.340 0.000 1.727 62 C CB -0.774 26.676 27.740 -0.484 0.000 1.932 62 C HN 0.459 nan 8.230 nan 0.000 0.563 63 R N 1.711 122.116 120.500 -0.159 0.000 2.127 63 R HA -0.040 4.300 4.340 -0.001 0.000 0.238 63 R C 0.381 176.631 176.300 -0.084 0.000 1.134 63 R CA 1.210 57.244 56.100 -0.110 0.000 0.975 63 R CB -0.409 29.840 30.300 -0.086 0.000 0.865 63 R HN 0.507 nan 8.270 nan 0.000 0.447 64 N N 0.000 118.653 118.700 -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 -0.058 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