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 3dd7_1_B DATA FIRST_RESID 54 DATA SEQUENCE AEFASLFDTL DSTNKEXV 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 54 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.477 177.584 -0.178 0.000 1.274 54 A CA 0.000 51.951 52.037 -0.144 0.000 0.836 54 A CB 0.000 19.004 19.000 0.006 0.000 0.831 55 E N 0.133 120.164 120.200 -0.281 0.000 2.048 55 E HA -0.194 4.160 4.350 0.006 0.000 0.202 55 E C 1.570 178.064 176.600 -0.177 0.000 1.021 55 E CA 2.059 58.296 56.400 -0.272 0.000 0.825 55 E CB -1.112 nan 29.700 nan 0.000 0.756 55 E HN 0.731 nan 8.360 nan 0.000 0.454 56 F N 0.850 120.620 119.950 -0.301 0.000 2.146 56 F HA 0.233 4.761 4.527 0.002 0.000 0.298 56 F C 2.992 178.354 175.800 -0.730 0.000 1.096 56 F CA 0.415 58.033 58.000 -0.637 0.000 1.275 56 F CB -1.241 37.331 39.000 -0.713 0.000 1.008 56 F HN 0.317 nan 8.300 nan 0.000 0.480 57 A N 0.537 123.243 122.820 -0.189 0.000 1.892 57 A HA -0.244 4.080 4.320 0.006 0.000 0.218 57 A C 2.467 180.035 177.584 -0.027 0.000 1.188 57 A CA 2.699 54.701 52.037 -0.058 0.000 0.631 57 A CB -1.326 17.675 19.000 0.003 0.000 0.822 57 A HN 0.439 nan 8.150 nan 0.000 0.447 58 S N -0.470 115.200 115.700 -0.050 0.000 2.382 58 S HA -0.141 4.333 4.470 0.006 0.000 0.228 58 S C 1.890 176.494 174.600 0.007 0.000 1.027 58 S CA 1.452 59.645 58.200 -0.013 0.000 0.991 58 S CB -0.626 62.559 63.200 -0.023 0.000 0.823 58 S HN 0.483 nan 8.310 nan 0.000 0.469 59 L N 0.292 121.492 121.223 -0.039 0.000 2.027 59 L HA 0.127 4.471 4.340 0.006 0.000 0.206 59 L C 2.127 179.097 176.870 0.166 0.000 1.074 59 L CA 1.691 56.541 54.840 0.017 0.000 0.745 59 L CB -0.786 41.252 42.059 -0.035 0.000 0.898 59 L HN 0.212 nan 8.230 nan 0.000 0.433 60 F N 0.231 120.216 119.950 0.058 0.000 2.134 60 F HA -0.168 4.362 4.527 0.005 0.000 0.299 60 F C 2.375 178.191 175.800 0.027 0.000 1.097 60 F CA 0.940 58.961 58.000 0.035 0.000 1.264 60 F CB -1.424 37.600 39.000 0.040 0.000 1.001 60 F HN 0.191 nan 8.300 nan 0.000 0.479 61 D N -0.177 120.352 120.400 0.214 0.000 2.106 61 D HA -0.161 4.483 4.640 0.006 0.000 0.191 61 D C 2.284 178.640 176.300 0.094 0.000 0.997 61 D CA 2.127 56.200 54.000 0.122 0.000 0.834 61 D CB -0.838 40.009 40.800 0.079 0.000 0.956 61 D HN 0.174 nan 8.370 nan 0.000 0.448 62 T N 0.723 115.330 114.554 0.089 0.000 2.720 62 T HA -0.076 4.278 4.350 0.006 0.000 0.268 62 T C 1.640 176.381 174.700 0.069 0.000 1.037 62 T CA 0.690 62.830 62.100 0.066 0.000 1.144 62 T CB -0.118 68.784 68.868 0.057 0.000 0.864 62 T HN 0.142 nan 8.240 nan 0.000 0.444 63 L N 1.146 122.428 121.223 0.097 0.000 2.783 63 L HA 0.241 4.585 4.340 0.006 0.000 0.236 63 L C 1.556 178.459 176.870 0.055 0.000 1.225 63 L CA -0.100 54.785 54.840 0.075 0.000 1.026 63 L CB -0.108 42.007 42.059 0.094 0.000 1.314 63 L HN 0.133 nan 8.230 nan 0.000 0.489 64 D N 0.150 120.583 120.400 0.056 0.000 2.117 64 D HA -0.165 4.479 4.640 0.006 0.000 0.197 64 D C 2.154 178.457 176.300 0.005 0.000 0.987 64 D CA 1.469 55.489 54.000 0.034 0.000 0.829 64 D CB 0.439 41.265 40.800 0.043 0.000 0.961 64 D HN 0.127 nan 8.370 nan 0.000 0.460 65 S N -1.051 114.654 115.700 0.010 0.000 2.356 65 S HA -0.136 4.338 4.470 0.006 0.000 0.223 65 S C 2.042 176.637 174.600 -0.009 0.000 1.032 65 S CA 1.537 59.738 58.200 0.001 0.000 1.005 65 S CB -0.525 62.678 63.200 0.005 0.000 0.867 65 S HN 0.350 nan 8.310 nan 0.000 0.449 66 T N 2.722 117.273 114.554 -0.006 0.000 2.821 66 T HA -0.014 4.340 4.350 0.006 0.000 0.267 66 T C 1.759 176.440 174.700 -0.033 0.000 1.046 66 T CA 0.769 62.861 62.100 -0.014 0.000 1.139 66 T CB -0.362 68.504 68.868 -0.005 0.000 0.871 66 T HN 0.308 nan 8.240 nan 0.000 0.454 67 N N 1.260 119.932 118.700 -0.047 0.000 2.069 67 N HA -0.085 4.659 4.740 0.006 0.000 0.191 67 N C 1.893 177.352 175.510 -0.085 0.000 1.031 67 N CA 1.186 54.179 53.050 -0.095 0.000 0.852 67 N CB -0.110 38.283 38.487 -0.157 0.000 1.018 67 N HN 0.451 nan 8.380 nan 0.000 0.423 68 K N 1.051 121.415 120.400 -0.060 0.000 2.057 68 K HA -0.086 4.238 4.320 0.006 0.000 0.207 68 K C 1.208 177.785 176.600 -0.039 0.000 1.049 68 K CA 0.447 56.706 56.287 -0.048 0.000 0.931 68 K CB -0.087 32.394 32.500 -0.031 0.000 0.714 68 K HN 0.351 nan 8.250 nan 0.000 0.440 71 V N 0.000 119.884 119.914 -0.049 0.000 0.000 71 V HA 0.000 4.124 4.120 0.006 0.000 0.000 71 V CA 0.000 62.271 62.300 -0.048 0.000 0.000 71 V CB 0.000 31.790 31.823 -0.054 0.000 0.000 71 V HN 0.000 nan 8.190 nan 0.000 0.000