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 2anm_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 4.460 4.460 0.000 0.000 0.325 1 C C 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.896 109.703 108.800 0.012 0.000 2.234 2 G HA2 -0.140 3.820 3.960 0.000 0.000 0.260 2 G HA3 -0.140 3.820 3.960 0.000 0.000 0.260 2 G C -0.466 174.446 174.900 0.020 0.000 0.987 2 G CA 0.565 45.672 45.100 0.012 0.000 0.625 2 G HN 1.350 9.640 8.290 0.000 0.000 0.532 3 L N 1.958 123.197 121.223 0.027 0.000 2.270 3 L HA 0.500 4.840 4.340 0.000 0.000 0.286 3 L C 1.038 177.941 176.870 0.056 0.000 1.059 3 L CA -0.732 54.132 54.840 0.039 0.000 0.839 3 L CB 0.844 42.922 42.059 0.032 0.000 1.221 3 L HN 0.214 8.444 8.230 0.000 0.000 0.431 4 R N 4.962 125.514 120.500 0.087 0.000 2.442 4 R HA 0.111 4.451 4.340 0.000 0.000 0.291 4 R C -1.356 175.017 176.300 0.123 0.000 1.069 4 R CA -1.292 54.886 56.100 0.130 0.000 1.022 4 R CB 0.317 30.750 30.300 0.222 0.000 0.976 4 R HN 0.364 8.634 8.270 0.000 0.000 0.443 5 P HA -0.171 4.249 4.420 0.000 0.000 0.216 5 P C 0.610 177.900 177.300 -0.017 0.000 1.153 5 P CA 1.332 64.450 63.100 0.030 0.000 0.858 5 P CB 0.226 31.937 31.700 0.019 0.000 0.789 6 L N -3.725 117.472 121.223 -0.044 0.000 2.612 6 L HA 0.130 4.470 4.340 0.000 0.000 0.230 6 L C 1.023 177.498 176.870 -0.660 0.000 1.140 6 L CA 0.374 55.026 54.840 -0.314 0.000 0.896 6 L CB -0.219 41.605 42.059 -0.393 0.000 1.065 6 L HN -0.012 8.218 8.230 0.000 0.000 0.447 7 F N -1.062 118.888 119.950 -0.000 0.000 1.948 7 F HA 0.109 4.636 4.527 -0.000 0.000 0.221 7 F C 2.060 177.860 175.800 -0.000 0.000 1.234 7 F CA -0.334 57.666 58.000 -0.000 0.000 1.301 7 F CB -0.095 38.905 39.000 -0.000 0.000 1.848 7 F HN -0.298 8.002 8.300 0.000 0.000 0.260 8 E N 1.151 121.487 120.200 0.227 0.000 2.097 8 E HA -0.190 4.160 4.350 0.000 0.000 0.196 8 E C 1.534 178.174 176.600 0.066 0.000 1.000 8 E CA 1.571 58.040 56.400 0.115 0.000 0.804 8 E CB -0.261 29.490 29.700 0.086 0.000 0.740 8 E HN 0.247 8.607 8.360 0.000 0.000 0.454 9 K N 0.119 120.551 120.400 0.054 0.000 2.574 9 K HA -0.023 4.297 4.320 0.000 0.000 0.193 9 K C 0.632 177.236 176.600 0.006 0.000 1.035 9 K CA 0.679 56.981 56.287 0.024 0.000 0.982 9 K CB 0.194 32.705 32.500 0.017 0.000 0.795 9 K HN 0.022 8.272 8.250 0.000 0.000 0.491 10 K N -0.385 120.016 120.400 0.002 0.000 2.564 10 K HA 0.149 4.469 4.320 0.000 0.000 0.201 10 K C -0.316 176.283 176.600 -0.002 0.000 1.086 10 K CA -0.022 56.255 56.287 -0.017 0.000 1.062 10 K CB 1.220 33.686 32.500 -0.057 0.000 0.849 10 K HN -0.147 8.103 8.250 0.000 0.000 0.529 11 S N 1.090 116.805 115.700 0.024 0.000 3.533 11 S HA -0.165 4.305 4.470 0.000 0.000 0.347 11 S C -0.215 174.414 174.600 0.048 0.000 1.101 11 S CA 0.524 58.745 58.200 0.036 0.000 1.009 11 S CB -0.901 62.312 63.200 0.021 0.000 0.916 11 S HN 0.224 8.534 8.310 0.000 0.000 0.496 12 L N 1.080 122.344 121.223 0.068 0.000 2.322 12 L HA 0.602 4.942 4.340 0.000 0.000 0.279 12 L C 0.721 177.749 176.870 0.264 0.000 1.036 12 L CA 0.224 55.123 54.840 0.099 0.000 0.807 12 L CB 1.227 43.270 42.059 -0.027 0.000 1.226 12 L HN 0.220 8.450 8.230 0.000 0.000 0.433 13 E N 0.392 120.738 120.200 0.243 0.000 2.819 13 E HA 0.712 5.062 4.350 0.000 0.000 0.241 13 E C 0.205 176.960 176.600 0.258 0.000 0.987 13 E CA -0.213 56.313 56.400 0.209 0.000 1.024 13 E CB 0.764 30.519 29.700 0.092 0.000 1.448 13 E HN 0.730 9.090 8.360 0.000 0.000 0.484 14 G N 0.331 109.129 108.800 -0.003 0.000 2.547 14 G HA2 -0.300 3.660 3.960 0.000 0.000 0.271 14 G HA3 -0.300 3.660 3.960 0.000 0.000 0.271 14 G C -0.155 174.743 174.900 -0.004 0.000 1.209 14 G CA 0.614 45.712 45.100 -0.003 0.000 0.959 14 G HN 0.610 8.900 8.290 0.000 0.000 0.563 15 R N 0.000 120.497 120.500 -0.004 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 15 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 15 R HN 0.000 8.270 8.270 0.000 0.000 0.535