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 1rjy_1_P DATA FIRST_RESID 1 DATA SEQUENCE SSIEFARL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 S N 2.211 117.879 115.700 -0.054 0.000 2.645 2 S HA 0.748 5.218 4.470 -0.001 0.000 0.266 2 S C 0.101 174.597 174.600 -0.173 0.000 1.258 2 S CA -0.836 57.306 58.200 -0.097 0.000 0.990 2 S CB 0.677 63.835 63.200 -0.070 0.000 0.967 2 S HN 1.068 nan 8.310 nan 0.000 0.556 3 I N 0.100 120.482 120.570 -0.314 0.000 2.707 3 I HA 0.383 4.552 4.170 -0.001 0.000 0.309 3 I C 0.064 175.843 176.117 -0.564 0.000 1.001 3 I CA -0.809 60.274 61.300 -0.362 0.000 1.129 3 I CB 1.583 39.379 38.000 -0.340 0.000 1.308 3 I HN 0.898 nan 8.210 nan 0.000 0.466 4 E N 5.406 125.392 120.200 -0.356 0.000 2.223 4 E HA 0.175 4.525 4.350 -0.001 0.000 0.282 4 E C -1.384 175.043 176.600 -0.288 0.000 1.046 4 E CA -0.534 55.702 56.400 -0.273 0.000 0.857 4 E CB 0.564 30.195 29.700 -0.115 0.000 1.055 4 E HN 0.346 nan 8.360 nan 0.000 0.409 5 F N 2.437 122.387 119.950 -0.000 0.000 2.459 5 F HA 0.275 4.802 4.527 -0.000 0.000 0.346 5 F C 1.020 176.820 175.800 -0.000 0.000 1.128 5 F CA -0.278 57.722 58.000 -0.000 0.000 1.268 5 F CB 0.793 39.793 39.000 -0.000 0.000 1.161 5 F HN 0.476 nan 8.300 nan 0.000 0.583 6 A N 3.941 126.882 122.820 0.202 0.000 2.257 6 A HA 0.632 4.951 4.320 -0.001 0.000 0.289 6 A C 0.179 177.825 177.584 0.102 0.000 1.095 6 A CA -0.770 51.333 52.037 0.110 0.000 0.836 6 A CB 0.538 19.585 19.000 0.078 0.000 1.111 6 A HN 0.794 nan 8.150 nan 0.000 0.497 7 R N 0.068 120.605 120.500 0.062 0.000 2.457 7 R HA 0.479 4.818 4.340 -0.001 0.000 0.284 7 R C -0.402 175.914 176.300 0.027 0.000 1.024 7 R CA -0.471 55.654 56.100 0.042 0.000 1.025 7 R CB 0.723 31.042 30.300 0.031 0.000 1.063 7 R HN 0.644 nan 8.270 nan 0.000 0.493 8 L N 0.000 121.231 121.223 0.014 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 8 L CA 0.000 54.843 54.840 0.006 0.000 0.813 8 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502