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 1nrq_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEE 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 0.469 109.272 108.800 0.005 0.000 2.238 2 G HA2 -0.245 3.715 3.960 0.000 0.000 0.270 2 G HA3 -0.245 3.715 3.960 0.000 0.000 0.270 2 G C -0.207 174.698 174.900 0.009 0.000 0.977 2 G CA 0.822 45.924 45.100 0.003 0.000 0.639 2 G HN 1.593 nan 8.290 nan 0.000 0.544 3 L N 2.148 123.381 121.223 0.016 0.000 2.389 3 L HA 0.398 4.738 4.340 0.000 0.000 0.265 3 L C 1.230 178.125 176.870 0.041 0.000 1.167 3 L CA -0.456 54.401 54.840 0.027 0.000 1.045 3 L CB 0.196 42.269 42.059 0.023 0.000 1.351 3 L HN 0.198 nan 8.230 nan 0.000 0.419 4 R N 4.517 125.049 120.500 0.054 0.000 2.633 4 R HA -0.017 4.323 4.340 0.000 0.000 0.357 4 R C -1.464 174.914 176.300 0.130 0.000 0.923 4 R CA -1.035 55.120 56.100 0.091 0.000 1.046 4 R CB -0.151 30.214 30.300 0.109 0.000 0.924 4 R HN 0.363 nan 8.270 nan 0.000 0.413 5 P HA -0.139 nan 4.420 nan 0.000 0.234 5 P C 0.485 177.833 177.300 0.080 0.000 1.162 5 P CA 1.059 64.205 63.100 0.076 0.000 0.759 5 P CB 0.208 31.938 31.700 0.051 0.000 0.813 6 L N -4.252 117.068 121.223 0.162 0.000 2.966 6 L HA 0.328 4.668 4.340 0.000 0.000 0.262 6 L C 0.848 177.560 176.870 -0.262 0.000 1.165 6 L CA 0.113 54.974 54.840 0.034 0.000 0.978 6 L CB 0.346 42.503 42.059 0.162 0.000 1.337 6 L HN -0.199 nan 8.230 nan 0.000 0.563 7 F N -1.509 118.441 119.950 -0.000 0.000 1.943 7 F HA 0.213 4.740 4.527 -0.000 0.000 0.219 7 F C 1.914 177.714 175.800 -0.000 0.000 1.259 7 F CA -0.330 57.670 58.000 -0.000 0.000 1.284 7 F CB -0.242 38.758 39.000 -0.000 0.000 1.919 7 F HN -0.335 nan 8.300 nan 0.000 0.171 8 E N 1.217 121.544 120.200 0.212 0.000 2.033 8 E HA -0.178 4.172 4.350 0.000 0.000 0.199 8 E C 1.710 178.350 176.600 0.066 0.000 1.011 8 E CA 1.432 57.897 56.400 0.107 0.000 0.815 8 E CB -0.364 29.387 29.700 0.084 0.000 0.755 8 E HN 0.056 nan 8.360 nan 0.000 0.451 9 K N 0.074 120.514 120.400 0.067 0.000 2.520 9 K HA -0.134 4.186 4.320 0.000 0.000 0.198 9 K C 0.342 176.953 176.600 0.019 0.000 1.045 9 K CA 0.792 57.102 56.287 0.039 0.000 0.934 9 K CB -0.008 32.518 32.500 0.043 0.000 0.766 9 K HN 0.027 nan 8.250 nan 0.000 0.483 10 K N -0.576 119.832 120.400 0.013 0.000 3.310 10 K HA -0.041 4.279 4.320 0.000 0.000 0.179 10 K C -0.639 175.946 176.600 -0.025 0.000 1.298 10 K CA 0.114 56.395 56.287 -0.011 0.000 0.711 10 K CB -0.232 32.255 32.500 -0.021 0.000 1.083 10 K HN -0.078 nan 8.250 nan 0.000 0.493 11 S N 0.747 116.445 115.700 -0.003 0.000 3.477 11 S HA -0.163 4.307 4.470 0.000 0.000 0.357 11 S C 0.122 174.722 174.600 -0.001 0.000 1.083 11 S CA 0.675 58.878 58.200 0.005 0.000 1.042 11 S CB -0.648 62.550 63.200 -0.002 0.000 0.911 11 S HN 0.376 nan 8.310 nan 0.000 0.490 12 L N 0.979 122.198 121.223 -0.008 0.000 2.399 12 L HA 0.732 5.072 4.340 0.000 0.000 0.265 12 L C 0.598 177.577 176.870 0.181 0.000 1.089 12 L CA 0.170 54.996 54.840 -0.023 0.000 0.802 12 L CB 1.263 43.105 42.059 -0.362 0.000 1.180 12 L HN 0.601 nan 8.230 nan 0.000 0.454 13 E N 0.110 120.439 120.200 0.216 0.000 2.437 13 E HA 0.642 4.992 4.350 0.000 0.000 0.253 13 E C -1.545 175.214 176.600 0.264 0.000 0.905 13 E CA -0.321 56.209 56.400 0.217 0.000 0.871 13 E CB 2.465 32.228 29.700 0.106 0.000 1.649 13 E HN 0.684 nan 8.360 nan 0.000 0.422 14 E N 0.000 120.200 120.200 0.000 0.000 2.725 14 E HA 0.000 4.350 4.350 0.000 0.000 0.291 14 E CA 0.000 56.400 56.400 0.000 0.000 0.976 14 E CB 0.000 29.701 29.700 0.001 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440