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 1im3_1_O DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.025 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.062 42.059 0.004 0.000 0.961 2 L N 3.306 124.540 121.223 0.018 0.000 2.464 2 L HA 0.283 4.623 4.340 -0.000 0.000 0.264 2 L C -0.032 176.886 176.870 0.079 0.000 1.199 2 L CA -0.101 54.767 54.840 0.047 0.000 0.818 2 L CB 0.345 42.415 42.059 0.019 0.000 1.102 2 L HN 0.589 nan 8.230 nan 0.000 0.473 3 F N 0.486 120.413 119.950 -0.038 0.000 2.471 3 F HA 0.274 4.802 4.527 0.000 0.000 0.353 3 F C 1.071 176.818 175.800 -0.088 0.000 1.113 3 F CA -0.472 57.507 58.000 -0.036 0.000 1.262 3 F CB 1.168 40.168 39.000 -0.001 0.000 1.146 3 F HN 0.408 nan 8.300 nan 0.000 0.578 4 G N 4.342 112.655 108.800 -0.811 0.000 3.088 4 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 4 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 4 G C -0.790 173.537 174.900 -0.955 0.000 1.159 4 G CA 0.056 44.678 45.100 -0.797 0.000 0.760 4 G HN 0.494 nan 8.290 nan 0.000 0.550 5 Y N 0.266 119.995 120.300 -0.952 0.000 2.409 5 Y HA 0.481 5.030 4.550 -0.000 0.000 0.339 5 Y C -2.130 173.684 175.900 -0.144 0.000 1.033 5 Y CA -2.917 54.901 58.100 -0.470 0.000 1.094 5 Y CB 1.510 39.718 38.460 -0.421 0.000 1.210 5 Y HN -0.116 nan 8.280 nan 0.000 0.456 6 P HA 0.211 nan 4.420 nan 0.000 0.271 6 P C -1.191 176.105 177.300 -0.007 0.000 1.216 6 P CA -0.070 63.014 63.100 -0.027 0.000 0.771 6 P CB 0.720 32.424 31.700 0.007 0.000 0.864 7 V N 4.546 124.357 119.914 -0.171 0.000 2.638 7 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 7 V C -1.020 174.912 176.094 -0.269 0.000 1.052 7 V CA -0.508 61.750 62.300 -0.070 0.000 0.885 7 V CB 1.381 33.230 31.823 0.044 0.000 0.999 7 V HN 0.394 nan 8.190 nan 0.000 0.424 8 Y N 2.988 123.323 120.300 0.059 0.000 2.391 8 Y HA 0.624 5.174 4.550 -0.000 0.000 0.341 8 Y C 0.385 176.302 175.900 0.029 0.000 0.965 8 Y CA -1.033 57.092 58.100 0.040 0.000 1.067 8 Y CB 1.958 40.438 38.460 0.034 0.000 1.199 8 Y HN 0.603 nan 8.280 nan 0.000 0.450 9 V N 0.000 120.013 119.914 0.165 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.360 62.300 0.100 0.000 1.235 9 V CB 0.000 31.862 31.823 0.065 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556