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 3c4m_1_C DATA FIRST_RESID 15 DATA SEQUENCE LNSMERVEWL RKKLQDVHNF 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.872 176.870 0.003 0.000 1.165 15 L CA 0.000 54.842 54.840 0.004 0.000 0.813 15 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 16 N N 0.554 119.252 118.700 -0.003 0.000 2.069 16 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 16 N C 1.714 177.225 175.510 0.002 0.000 1.031 16 N CA 2.046 55.091 53.050 -0.009 0.000 0.852 16 N CB -0.295 38.182 38.487 -0.017 0.000 1.018 16 N HN 0.329 nan 8.380 nan 0.000 0.423 17 S N 0.472 116.176 115.700 0.008 0.000 2.359 17 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 17 S C 2.012 176.631 174.600 0.032 0.000 1.035 17 S CA 1.029 59.241 58.200 0.019 0.000 1.018 17 S CB -0.099 63.111 63.200 0.017 0.000 0.876 17 S HN 0.227 nan 8.310 nan 0.000 0.448 18 M N 0.585 120.201 119.600 0.027 0.000 2.086 18 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 18 M C 2.388 178.718 176.300 0.050 0.000 1.067 18 M CA 1.829 57.150 55.300 0.034 0.000 1.116 18 M CB -0.496 32.118 32.600 0.024 0.000 1.348 18 M HN 0.430 nan 8.290 nan 0.000 0.407 19 E N -0.037 120.189 120.200 0.043 0.000 2.051 19 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 19 E C 2.140 178.800 176.600 0.099 0.000 0.991 19 E CA 1.209 57.643 56.400 0.056 0.000 0.799 19 E CB 0.030 29.743 29.700 0.022 0.000 0.748 19 E HN 0.307 nan 8.360 nan 0.000 0.449 20 R N -0.013 120.532 120.500 0.075 0.000 2.066 20 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 20 R C 2.274 178.718 176.300 0.240 0.000 1.131 20 R CA 1.255 57.425 56.100 0.117 0.000 0.955 20 R CB -0.079 30.245 30.300 0.040 0.000 0.851 20 R HN 0.085 nan 8.270 nan 0.000 0.432 21 V N 0.956 120.959 119.914 0.150 0.000 2.358 21 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 21 V C 2.228 178.392 176.094 0.118 0.000 1.047 21 V CA 2.094 64.470 62.300 0.127 0.000 1.035 21 V CB -0.501 31.364 31.823 0.071 0.000 0.658 21 V HN 0.451 nan 8.190 nan 0.000 0.452 22 E N -0.714 119.555 120.200 0.114 0.000 2.085 22 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 22 E C 1.991 178.660 176.600 0.116 0.000 0.994 22 E CA 2.176 58.632 56.400 0.092 0.000 0.801 22 E CB -0.324 29.427 29.700 0.086 0.000 0.743 22 E HN 0.707 nan 8.360 nan 0.000 0.453 23 W N 0.685 121.984 121.300 -0.001 0.000 2.358 23 W HA -0.209 4.451 4.660 -0.000 0.000 0.303 23 W C 1.913 178.432 176.519 -0.000 0.000 1.208 23 W CA 1.452 58.796 57.345 -0.000 0.000 1.274 23 W CB -0.456 29.003 29.460 -0.001 0.000 1.138 23 W HN 0.253 nan 8.180 nan 0.000 0.515 24 L N 1.738 122.952 121.223 -0.016 0.000 2.056 24 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 24 L C 2.533 179.245 176.870 -0.263 0.000 1.078 24 L CA 1.956 56.619 54.840 -0.295 0.000 0.749 24 L CB -0.952 41.137 42.059 0.049 0.000 0.901 24 L HN -0.038 nan 8.230 nan 0.000 0.433 25 R N -0.316 120.109 120.500 -0.125 0.000 2.105 25 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 25 R C 2.216 178.427 176.300 -0.148 0.000 1.135 25 R CA 1.646 57.682 56.100 -0.107 0.000 0.967 25 R CB -0.356 29.912 30.300 -0.052 0.000 0.861 25 R HN 0.429 nan 8.270 nan 0.000 0.442 26 K N 0.300 120.588 120.400 -0.187 0.000 2.155 26 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 26 K C 2.023 178.463 176.600 -0.267 0.000 1.052 26 K CA 0.913 57.088 56.287 -0.187 0.000 0.948 26 K CB 0.039 32.448 32.500 -0.151 0.000 0.728 26 K HN -0.117 nan 8.250 nan 0.000 0.448 27 K N 1.303 121.421 120.400 -0.471 0.000 2.062 27 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 27 K C 1.792 178.230 176.600 -0.270 0.000 1.051 27 K CA 0.905 56.899 56.287 -0.488 0.000 0.941 27 K CB -0.161 31.800 32.500 -0.899 0.000 0.719 27 K HN -0.009 nan 8.250 nan 0.000 0.440 28 L N 0.467 121.554 121.223 -0.227 0.000 2.127 28 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 28 L C 2.474 179.313 176.870 -0.052 0.000 1.089 28 L CA 1.315 56.086 54.840 -0.115 0.000 0.757 28 L CB -0.303 41.701 42.059 -0.091 0.000 0.899 28 L HN 0.269 nan 8.230 nan 0.000 0.434 29 Q N 0.021 119.780 119.800 -0.069 0.000 2.083 29 Q HA -0.189 4.150 4.340 -0.000 0.000 0.198 29 Q C 1.731 177.757 176.000 0.044 0.000 0.969 29 Q CA 1.595 57.389 55.803 -0.016 0.000 0.838 29 Q CB -0.032 28.675 28.738 -0.052 0.000 0.900 29 Q HN 0.391 nan 8.270 nan 0.000 0.436 30 D N -0.496 119.897 120.400 -0.011 0.000 2.149 30 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 30 D C 1.868 178.208 176.300 0.067 0.000 0.990 30 D CA 1.339 55.350 54.000 0.019 0.000 0.839 30 D CB -0.191 40.590 40.800 -0.032 0.000 0.948 30 D HN 0.177 nan 8.370 nan 0.000 0.460 31 V N 1.196 121.128 119.914 0.029 0.000 2.295 31 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 31 V C 2.467 178.640 176.094 0.132 0.000 1.049 31 V CA 1.714 64.043 62.300 0.049 0.000 1.024 31 V CB -0.610 31.209 31.823 -0.007 0.000 0.648 31 V HN 0.392 nan 8.190 nan 0.000 0.447 32 H N 0.418 119.506 119.070 0.030 0.000 2.387 32 H HA -0.148 4.407 4.556 -0.000 0.000 0.299 32 H C 2.109 177.466 175.328 0.047 0.000 1.090 32 H CA 1.875 57.942 56.048 0.032 0.000 1.332 32 H CB 0.032 29.796 29.762 0.004 0.000 1.386 32 H HN 0.401 nan 8.280 nan 0.000 0.516 33 N N 0.229 118.994 118.700 0.108 0.000 2.331 33 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 33 N C 0.873 176.399 175.510 0.026 0.000 1.019 33 N CA 0.170 53.248 53.050 0.047 0.000 0.881 33 N CB -0.418 38.124 38.487 0.091 0.000 0.972 33 N HN 0.192 nan 8.380 nan 0.000 0.435 34 F N 0.000 119.917 119.950 -0.055 0.000 0.000 34 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 34 F CA 0.000 57.969 58.000 -0.051 0.000 0.000 34 F CB 0.000 38.979 39.000 -0.035 0.000 0.000 34 F HN 0.000 nan 8.300 nan 0.000 0.000