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 1hbt_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.330 110.138 108.800 0.013 0.000 2.168 2 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 2 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 2 G C -0.317 174.596 174.900 0.021 0.000 0.977 2 G CA 0.762 45.870 45.100 0.014 0.000 0.659 2 G HN 1.385 nan 8.290 nan 0.000 0.533 3 L N 0.872 122.112 121.223 0.028 0.000 2.294 3 L HA 0.495 4.835 4.340 0.000 0.000 0.283 3 L C 0.795 177.699 176.870 0.056 0.000 1.015 3 L CA -0.920 53.944 54.840 0.040 0.000 0.831 3 L CB 1.234 43.311 42.059 0.031 0.000 1.217 3 L HN 0.087 nan 8.230 nan 0.000 0.420 4 R N 3.826 124.379 120.500 0.089 0.000 2.347 4 R HA 0.176 4.516 4.340 0.000 0.000 0.304 4 R C -1.640 174.727 176.300 0.111 0.000 1.072 4 R CA -1.583 54.593 56.100 0.127 0.000 0.980 4 R CB 0.599 31.035 30.300 0.225 0.000 0.986 4 R HN 0.299 nan 8.270 nan 0.000 0.448 5 P HA -0.191 nan 4.420 nan 0.000 0.216 5 P C 0.656 177.937 177.300 -0.031 0.000 1.153 5 P CA 1.400 64.511 63.100 0.019 0.000 0.858 5 P CB 0.203 31.910 31.700 0.012 0.000 0.789 6 L N -4.106 117.080 121.223 -0.061 0.000 2.591 6 L HA 0.095 4.435 4.340 0.000 0.000 0.228 6 L C 1.229 177.689 176.870 -0.684 0.000 1.133 6 L CA 0.505 55.142 54.840 -0.338 0.000 0.880 6 L CB -0.238 41.574 42.059 -0.411 0.000 1.033 6 L HN -0.022 nan 8.230 nan 0.000 0.450 7 F N -1.000 118.950 119.950 -0.000 0.000 1.939 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.225 7 F C 2.140 177.940 175.800 -0.000 0.000 1.213 7 F CA -0.297 57.703 58.000 -0.000 0.000 1.303 7 F CB -0.211 38.789 39.000 -0.000 0.000 1.808 7 F HN -0.305 nan 8.300 nan 0.000 0.329 8 E N 1.185 121.510 120.200 0.209 0.000 2.097 8 E HA -0.174 4.176 4.350 0.000 0.000 0.196 8 E C 1.691 178.327 176.600 0.061 0.000 1.000 8 E CA 1.541 58.005 56.400 0.107 0.000 0.804 8 E CB -0.264 29.485 29.700 0.081 0.000 0.740 8 E HN 0.252 nan 8.360 nan 0.000 0.454 9 K N 0.134 120.563 120.400 0.048 0.000 2.362 9 K HA -0.049 4.271 4.320 0.000 0.000 0.200 9 K C 1.273 177.874 176.600 0.001 0.000 1.046 9 K CA 0.809 57.108 56.287 0.019 0.000 0.952 9 K CB 0.096 32.604 32.500 0.013 0.000 0.753 9 K HN 0.019 nan 8.250 nan 0.000 0.466 10 K N -0.185 120.210 120.400 -0.009 0.000 2.374 10 K HA 0.088 4.408 4.320 0.000 0.000 0.202 10 K C 0.145 176.740 176.600 -0.009 0.000 1.040 10 K CA 0.001 56.272 56.287 -0.027 0.000 1.085 10 K CB 0.915 33.371 32.500 -0.074 0.000 0.873 10 K HN -0.111 nan 8.250 nan 0.000 0.539 11 S N 1.080 116.790 115.700 0.017 0.000 3.698 11 S HA -0.134 4.336 4.470 0.000 0.000 0.338 11 S C -0.314 174.310 174.600 0.040 0.000 1.089 11 S CA 0.265 58.483 58.200 0.030 0.000 0.991 11 S CB -1.271 61.939 63.200 0.017 0.000 0.909 11 S HN 0.257 nan 8.310 nan 0.000 0.485 12 L N 1.554 122.813 121.223 0.060 0.000 2.346 12 L HA 0.624 4.965 4.340 0.000 0.000 0.276 12 L C 0.624 177.640 176.870 0.243 0.000 1.006 12 L CA -0.738 54.156 54.840 0.089 0.000 0.817 12 L CB 1.620 43.668 42.059 -0.018 0.000 1.272 12 L HN 0.522 nan 8.230 nan 0.000 0.421 13 E N 3.567 123.900 120.200 0.222 0.000 2.754 13 E HA 0.702 5.052 4.350 0.000 0.000 0.224 13 E C -0.578 176.162 176.600 0.233 0.000 0.851 13 E CA -0.803 55.726 56.400 0.216 0.000 1.047 13 E CB 1.790 31.542 29.700 0.086 0.000 1.584 13 E HN 0.531 nan 8.360 nan 0.000 0.429 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494