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 1c1w_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 4.467 4.460 0.011 0.000 0.325 1 C C 0.000 174.996 174.990 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 1.471 110.277 108.800 0.010 0.000 2.205 2 G HA2 -0.238 3.726 3.960 0.006 0.000 0.269 2 G HA3 -0.238 3.726 3.960 0.007 0.000 0.269 2 G C -0.755 174.155 174.900 0.017 0.000 0.977 2 G CA 0.460 45.566 45.100 0.010 0.000 0.652 2 G HN 0.217 8.513 8.290 0.010 0.000 0.539 3 L N -0.319 120.919 121.223 0.025 0.000 2.294 3 L HA 0.066 4.431 4.340 0.041 0.000 0.283 3 L C -2.026 174.876 176.870 0.054 0.000 1.015 3 L CA -1.194 53.668 54.840 0.038 0.000 0.831 3 L CB 0.139 42.217 42.059 0.031 0.000 1.217 3 L HN -0.490 7.679 8.230 0.023 0.074 0.420 4 R N 3.625 124.176 120.500 0.084 0.000 2.347 4 R HA 0.092 4.488 4.340 0.094 0.000 0.304 4 R C -0.859 175.513 176.300 0.120 0.000 1.072 4 R CA -1.604 54.572 56.100 0.126 0.000 0.980 4 R CB -0.678 29.753 30.300 0.218 0.000 0.986 4 R HN 0.152 8.813 8.270 0.086 -0.339 0.448 5 P HA -0.233 4.201 4.420 0.024 0.000 0.218 5 P C -0.534 176.763 177.300 -0.005 0.000 1.152 5 P CA 2.357 65.477 63.100 0.034 0.000 0.857 5 P CB 0.082 31.796 31.700 0.024 0.000 0.787 6 L N -9.450 111.763 121.223 -0.017 0.000 2.529 6 L HA -0.011 4.193 4.340 -0.226 0.000 0.223 6 L C -0.409 176.148 176.870 -0.522 0.000 1.113 6 L CA 0.488 55.171 54.840 -0.262 0.000 0.861 6 L CB 0.711 42.572 42.059 -0.329 0.000 1.012 6 L HN -0.510 7.745 8.230 0.073 0.019 0.461 7 F N -2.694 117.256 119.950 -0.000 0.000 2.171 7 F HA -0.164 4.395 4.527 -0.000 -0.031 0.220 7 F C 1.234 177.034 175.800 -0.000 0.000 1.118 7 F CA 1.857 59.857 58.000 -0.000 0.000 1.229 7 F CB 0.907 39.907 39.000 -0.000 0.000 1.616 7 F HN -0.505 7.718 8.300 0.169 0.178 0.477 8 E N 0.281 120.614 120.200 0.222 0.000 2.068 8 E HA -0.422 3.987 4.350 0.099 0.000 0.207 8 E C 2.325 178.963 176.600 0.063 0.000 1.032 8 E CA 3.840 60.305 56.400 0.108 0.000 0.839 8 E CB -0.955 28.794 29.700 0.081 0.000 0.758 8 E HN 0.372 8.911 8.360 0.300 0.000 0.457 9 K N -2.118 118.314 120.400 0.054 0.000 2.286 9 K HA -0.220 4.113 4.320 0.023 0.000 0.203 9 K C 1.551 178.155 176.600 0.006 0.000 1.045 9 K CA 2.202 58.503 56.287 0.024 0.000 0.935 9 K CB -0.269 32.243 32.500 0.019 0.000 0.737 9 K HN -0.499 7.795 8.250 0.073 0.000 0.460 10 K N -3.808 116.589 120.400 -0.004 0.000 2.387 10 K HA 0.123 4.431 4.320 -0.020 0.000 0.203 10 K C -0.457 176.137 176.600 -0.011 0.000 1.030 10 K CA -0.735 55.536 56.287 -0.025 0.000 1.099 10 K CB 0.763 33.222 32.500 -0.069 0.000 0.863 10 K HN -0.256 7.826 8.250 0.007 0.172 0.529 11 S N -1.577 114.132 115.700 0.015 0.000 3.698 11 S HA -0.419 4.122 4.470 0.043 -0.046 0.338 11 S C -1.216 173.406 174.600 0.037 0.000 1.089 11 S CA 1.338 59.555 58.200 0.029 0.000 0.991 11 S CB -1.363 61.846 63.200 0.015 0.000 0.909 11 S HN -0.011 8.100 8.310 0.025 0.214 0.485 12 L N -0.805 120.450 121.223 0.053 0.000 2.334 12 L HA 0.230 4.605 4.340 0.058 0.000 0.273 12 L C -0.990 176.032 176.870 0.254 0.000 1.013 12 L CA -0.826 54.058 54.840 0.072 0.000 0.816 12 L CB 1.792 43.803 42.059 -0.080 0.000 1.278 12 L HN 0.028 8.155 8.230 0.058 0.138 0.431 13 E N 1.227 121.579 120.200 0.253 0.000 2.950 13 E HA 0.147 4.640 4.350 0.238 0.000 0.234 13 E C 0.315 177.111 176.600 0.328 0.000 0.936 13 E CA -1.569 54.980 56.400 0.249 0.000 1.114 13 E CB 1.689 31.453 29.700 0.106 0.000 1.555 13 E HN 0.045 8.507 8.360 0.169 0.000 0.488 14 G N -0.011 108.788 108.800 -0.001 0.000 3.276 14 G HA2 -0.330 3.630 3.960 0.000 0.000 0.679 14 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.679 14 G C -0.863 174.038 174.900 0.002 0.000 0.911 14 G CA -0.001 45.099 45.100 0.000 0.000 0.797 14 G HN 0.046 8.336 8.290 -0.001 0.000 0.503 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.303 30.300 0.005 0.000 0.687 15 R HN 0.000 8.271 8.270 0.002 0.000 0.535