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 1w0v_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRLPIFSRL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.291 176.300 -0.014 0.000 0.893 1 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 2 R N 2.503 122.995 120.500 -0.014 0.000 2.615 2 R HA 0.322 4.662 4.340 0.001 0.000 0.270 2 R C -0.256 176.012 176.300 -0.054 0.000 1.081 2 R CA -0.837 55.249 56.100 -0.023 0.000 1.154 2 R CB 0.511 30.808 30.300 -0.005 0.000 1.063 2 R HN 0.495 nan 8.270 nan 0.000 0.519 3 L N 4.603 125.778 121.223 -0.079 0.000 2.477 3 L HA 0.147 4.488 4.340 0.001 0.000 0.272 3 L C -1.683 175.037 176.870 -0.250 0.000 1.157 3 L CA -0.796 53.962 54.840 -0.138 0.000 0.889 3 L CB 0.710 42.690 42.059 -0.132 0.000 1.158 3 L HN 0.565 nan 8.230 nan 0.000 0.473 4 P HA 0.195 nan 4.420 nan 0.000 0.261 4 P C -0.128 176.745 177.300 -0.712 0.000 1.352 4 P CA 0.257 63.125 63.100 -0.387 0.000 0.891 4 P CB 0.105 31.707 31.700 -0.162 0.000 1.383 5 I N 0.386 120.539 120.570 -0.695 0.000 2.412 5 I HA 0.335 4.505 4.170 0.001 0.000 0.296 5 I C -0.310 175.371 176.117 -0.725 0.000 0.987 5 I CA -0.943 60.025 61.300 -0.553 0.000 1.180 5 I CB 1.115 38.969 38.000 -0.243 0.000 1.340 5 I HN -0.243 nan 8.210 nan 0.000 0.455 6 F N 3.289 123.239 119.950 -0.000 0.000 2.520 6 F HA 0.497 5.024 4.527 -0.000 0.000 0.322 6 F C -0.016 175.784 175.800 -0.000 0.000 1.103 6 F CA -0.604 57.396 58.000 -0.000 0.000 0.926 6 F CB 2.012 41.011 39.000 -0.000 0.000 1.154 6 F HN 0.221 nan 8.300 nan 0.000 0.453 7 S N 2.949 118.746 115.700 0.162 0.000 2.776 7 S HA 0.444 4.915 4.470 0.001 0.000 0.284 7 S C -0.883 173.764 174.600 0.078 0.000 1.160 7 S CA -1.101 57.151 58.200 0.087 0.000 1.051 7 S CB 1.196 64.422 63.200 0.044 0.000 1.037 7 S HN 0.366 nan 8.310 nan 0.000 0.485 8 R N 2.070 122.608 120.500 0.063 0.000 2.490 8 R HA 0.404 4.745 4.340 0.001 0.000 0.280 8 R C 0.436 176.755 176.300 0.032 0.000 1.077 8 R CA -0.460 55.667 56.100 0.045 0.000 1.065 8 R CB 0.044 30.363 30.300 0.032 0.000 1.003 8 R HN 0.585 nan 8.270 nan 0.000 0.470 9 L N 0.000 121.239 121.223 0.027 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.852 54.840 0.019 0.000 0.813 9 L CB 0.000 42.069 42.059 0.017 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502