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 2qn6_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSEKEYVEML DRLYSKLP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.039 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 S N 0.452 116.183 115.700 0.052 0.000 2.722 3 S HA 0.533 5.002 4.470 -0.002 0.000 0.292 3 S C 0.979 175.630 174.600 0.084 0.000 1.135 3 S CA -0.260 57.970 58.200 0.049 0.000 1.003 3 S CB 1.626 64.851 63.200 0.041 0.000 1.067 3 S HN 0.416 nan 8.310 nan 0.000 0.546 4 E N 1.306 121.551 120.200 0.074 0.000 2.051 4 E HA -0.153 4.195 4.350 -0.002 0.000 0.192 4 E C 1.565 178.262 176.600 0.162 0.000 0.991 4 E CA 1.338 57.811 56.400 0.121 0.000 0.799 4 E CB -0.104 29.641 29.700 0.076 0.000 0.748 4 E HN 0.665 nan 8.360 nan 0.000 0.449 5 K N 0.420 120.877 120.400 0.095 0.000 2.103 5 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 5 K C 2.140 178.779 176.600 0.066 0.000 1.048 5 K CA 1.585 57.914 56.287 0.070 0.000 0.930 5 K CB -0.096 32.430 32.500 0.044 0.000 0.716 5 K HN 0.111 nan 8.250 nan 0.000 0.444 6 E N 0.047 120.294 120.200 0.078 0.000 2.047 6 E HA -0.215 4.133 4.350 -0.002 0.000 0.191 6 E C 1.890 178.538 176.600 0.081 0.000 0.987 6 E CA 1.140 57.580 56.400 0.066 0.000 0.799 6 E CB -0.144 29.597 29.700 0.068 0.000 0.752 6 E HN 0.366 nan 8.360 nan 0.000 0.449 7 Y N 0.264 120.572 120.300 0.013 0.000 2.145 7 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 7 Y C 1.926 177.841 175.900 0.026 0.000 1.145 7 Y CA 1.522 59.632 58.100 0.017 0.000 1.148 7 Y CB -0.422 38.047 38.460 0.016 0.000 0.981 7 Y HN -0.090 nan 8.280 nan 0.000 0.507 8 V N 0.832 120.706 119.914 -0.066 0.000 2.332 8 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 8 V C 2.370 178.381 176.094 -0.140 0.000 1.055 8 V CA 2.315 64.531 62.300 -0.140 0.000 1.038 8 V CB -0.776 31.068 31.823 0.035 0.000 0.651 8 V HN 0.479 nan 8.190 nan 0.000 0.450 9 E N -0.336 119.820 120.200 -0.074 0.000 2.077 9 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 9 E C 2.256 178.806 176.600 -0.083 0.000 0.989 9 E CA 1.542 57.909 56.400 -0.054 0.000 0.800 9 E CB -0.141 29.544 29.700 -0.024 0.000 0.746 9 E HN 0.558 nan 8.360 nan 0.000 0.452 10 M N -0.103 119.422 119.600 -0.126 0.000 2.175 10 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 10 M C 2.286 178.479 176.300 -0.178 0.000 1.063 10 M CA 0.731 55.952 55.300 -0.133 0.000 1.119 10 M CB -0.135 32.389 32.600 -0.127 0.000 1.377 10 M HN 0.205 nan 8.290 nan 0.000 0.415 11 L N 0.772 121.819 121.223 -0.294 0.000 2.083 11 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 11 L C 1.757 178.629 176.870 0.003 0.000 1.083 11 L CA 1.958 56.656 54.840 -0.236 0.000 0.752 11 L CB -0.667 41.167 42.059 -0.376 0.000 0.899 11 L HN 0.209 nan 8.230 nan 0.000 0.433 12 D N -0.820 119.580 120.400 0.001 0.000 2.144 12 D HA -0.190 4.449 4.640 -0.002 0.000 0.200 12 D C 2.224 178.554 176.300 0.051 0.000 0.978 12 D CA 0.948 54.988 54.000 0.068 0.000 0.833 12 D CB -0.092 40.718 40.800 0.017 0.000 0.961 12 D HN 0.347 nan 8.370 nan 0.000 0.470 13 R N 0.617 121.112 120.500 -0.008 0.000 2.096 13 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 13 R C 2.405 178.685 176.300 -0.033 0.000 1.127 13 R CA 0.647 56.736 56.100 -0.019 0.000 0.968 13 R CB -0.333 29.945 30.300 -0.037 0.000 0.861 13 R HN 0.174 nan 8.270 nan 0.000 0.440 14 L N -0.260 120.916 121.223 -0.079 0.000 1.988 14 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 14 L C 1.769 178.548 176.870 -0.152 0.000 1.071 14 L CA 1.535 56.278 54.840 -0.162 0.000 0.744 14 L CB -0.395 41.485 42.059 -0.298 0.000 0.893 14 L HN 0.219 nan 8.230 nan 0.000 0.433 15 Y N 0.024 120.301 120.300 -0.038 0.000 2.315 15 Y HA -0.244 4.304 4.550 -0.003 0.000 0.288 15 Y C 2.914 178.801 175.900 -0.022 0.000 1.154 15 Y CA 1.337 59.421 58.100 -0.027 0.000 1.229 15 Y CB -0.472 37.972 38.460 -0.027 0.000 0.980 15 Y HN 0.433 nan 8.280 nan 0.000 0.540 16 S N -0.480 115.287 115.700 0.111 0.000 2.555 16 S HA -0.061 4.408 4.470 -0.002 0.000 0.230 16 S C 1.281 175.899 174.600 0.029 0.000 0.978 16 S CA 0.705 58.941 58.200 0.060 0.000 0.934 16 S CB -0.158 63.064 63.200 0.037 0.000 0.766 16 S HN 0.465 nan 8.310 nan 0.000 0.533 17 K N 0.085 120.492 120.400 0.013 0.000 2.412 17 K HA 0.364 4.683 4.320 -0.002 0.000 0.202 17 K C -0.199 176.398 176.600 -0.005 0.000 1.102 17 K CA -0.217 56.068 56.287 -0.003 0.000 1.027 17 K CB 0.316 32.804 32.500 -0.020 0.000 0.931 17 K HN 0.322 nan 8.250 nan 0.000 0.557 18 L N 4.506 125.729 121.223 -0.000 0.000 2.490 18 L HA 0.075 4.414 4.340 -0.002 0.000 0.274 18 L C -1.322 175.560 176.870 0.019 0.000 1.201 18 L CA -1.306 53.535 54.840 0.002 0.000 0.869 18 L CB -0.365 41.705 42.059 0.019 0.000 1.123 18 L HN 0.085 nan 8.230 nan 0.000 0.484 19 P HA 0.000 nan 4.420 nan 0.000 0.000 19 P CA 0.000 63.108 63.100 0.013 0.000 0.000 19 P CB 0.000 31.704 31.700 0.007 0.000 0.000