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 2mip_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVFLEI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.598 175.800 -0.337 0.000 0.967 1 F CA 0.000 57.838 58.000 -0.271 0.000 1.383 1 F CB 0.000 38.773 39.000 -0.378 0.000 1.145 2 V N 1.238 120.958 119.914 -0.324 0.000 2.447 2 V HA 0.661 4.782 4.120 0.000 0.000 0.292 2 V C -1.847 173.993 176.094 -0.424 0.000 1.021 2 V CA -0.322 61.828 62.300 -0.251 0.000 0.850 2 V CB 1.222 32.981 31.823 -0.106 0.000 1.005 2 V HN 0.583 nan 8.190 nan 0.000 0.426 3 F N 6.483 126.463 119.950 0.049 0.000 2.664 3 F HA 0.490 5.018 4.527 0.000 0.000 0.322 3 F C 0.076 175.882 175.800 0.010 0.000 1.324 3 F CA -0.790 57.217 58.000 0.012 0.000 1.154 3 F CB 1.107 40.097 39.000 -0.017 0.000 1.236 3 F HN 0.521 nan 8.300 nan 0.000 0.532 4 L N 2.378 123.654 121.223 0.090 0.000 2.615 4 L HA 0.093 4.433 4.340 0.000 0.000 0.284 4 L C 0.181 177.112 176.870 0.102 0.000 1.237 4 L CA 0.981 55.865 54.840 0.074 0.000 0.905 4 L CB 0.218 42.294 42.059 0.028 0.000 1.149 4 L HN 0.431 nan 8.230 nan 0.000 0.499 5 E N 5.201 125.450 120.200 0.082 0.000 2.307 5 E HA 0.338 4.688 4.350 0.000 0.000 0.280 5 E C -1.486 175.139 176.600 0.041 0.000 0.900 5 E CA -0.507 55.934 56.400 0.069 0.000 0.790 5 E CB 1.247 30.991 29.700 0.074 0.000 1.261 5 E HN 0.608 nan 8.360 nan 0.000 0.405 6 I N 0.000 120.589 120.570 0.031 0.000 2.984 6 I HA 0.000 4.170 4.170 0.000 0.000 0.288 6 I CA 0.000 61.313 61.300 0.021 0.000 1.566 6 I CB 0.000 38.011 38.000 0.018 0.000 1.214 6 I HN 0.000 nan 8.210 nan 0.000 0.494