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 1hhh_1_C DATA FIRST_RESID 1 DATA SEQUENCE FLPSDFFPSV 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 0.000 175.826 175.800 0.044 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 L N 7.230 128.252 121.223 -0.336 0.000 2.417 2 L HA 0.457 4.797 4.340 0.000 0.000 0.268 2 L C -1.641 175.051 176.870 -0.296 0.000 1.158 2 L CA -1.568 53.126 54.840 -0.243 0.000 0.819 2 L CB 0.541 42.465 42.059 -0.224 0.000 1.112 2 L HN 0.495 nan 8.230 nan 0.000 0.458 3 P HA 0.192 nan 4.420 nan 0.000 0.275 3 P C -0.825 176.462 177.300 -0.022 0.000 1.266 3 P CA -0.488 62.665 63.100 0.088 0.000 0.793 3 P CB 0.876 32.746 31.700 0.284 0.000 1.074 4 S N -0.510 115.228 115.700 0.063 0.000 2.694 4 S HA 0.276 4.746 4.470 0.000 0.000 0.278 4 S C -0.040 174.439 174.600 -0.201 0.000 1.152 4 S CA -0.745 57.444 58.200 -0.019 0.000 1.010 4 S CB 0.015 63.259 63.200 0.073 0.000 1.104 4 S HN 0.621 nan 8.310 nan 0.000 0.547 5 D N 0.450 120.777 120.400 -0.123 0.000 2.563 5 D HA 0.151 4.791 4.640 0.000 0.000 0.222 5 D C 0.197 176.435 176.300 -0.103 0.000 1.145 5 D CA -0.703 53.213 54.000 -0.141 0.000 1.001 5 D CB -0.702 40.075 40.800 -0.038 0.000 1.049 5 D HN 0.511 nan 8.370 nan 0.000 0.515 6 F N -1.225 118.668 119.950 -0.095 0.000 2.743 6 F HA 0.343 4.870 4.527 0.000 0.000 0.297 6 F C 0.402 176.105 175.800 -0.161 0.000 1.131 6 F CA -1.187 56.714 58.000 -0.165 0.000 1.426 6 F CB -0.689 38.155 39.000 -0.261 0.000 1.116 6 F HN -0.169 nan 8.300 nan 0.000 0.583 7 F N 4.118 123.948 119.950 -0.201 0.000 2.519 7 F HA 0.317 4.844 4.527 0.000 0.000 0.375 7 F C -1.687 174.093 175.800 -0.033 0.000 1.084 7 F CA -2.663 55.286 58.000 -0.084 0.000 1.147 7 F CB -0.746 38.138 39.000 -0.194 0.000 1.088 7 F HN -0.133 nan 8.300 nan 0.000 0.555 8 P HA 0.104 nan 4.420 nan 0.000 0.271 8 P C -0.031 177.330 177.300 0.102 0.000 1.233 8 P CA -0.344 62.821 63.100 0.108 0.000 0.789 8 P CB 0.581 32.334 31.700 0.088 0.000 0.951 9 S N -0.768 114.966 115.700 0.056 0.000 2.626 9 S HA 0.234 4.704 4.470 0.000 0.000 0.257 9 S C 0.567 175.188 174.600 0.035 0.000 1.288 9 S CA -0.710 57.509 58.200 0.032 0.000 0.980 9 S CB 0.081 63.291 63.200 0.015 0.000 0.975 9 S HN 0.384 nan 8.310 nan 0.000 0.577 10 V N 0.000 119.924 119.914 0.016 0.000 2.409 10 V HA 0.000 4.120 4.120 0.000 0.000 0.244 10 V CA 0.000 62.310 62.300 0.017 0.000 1.235 10 V CB 0.000 31.824 31.823 0.002 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556