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 1t7r_1_B DATA FIRST_RESID 98 DATA SEQUENCE SSRFESLFAG 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 98 S HA 0.000 nan 4.470 nan 0.000 0.327 98 S C 0.000 174.673 174.600 0.122 0.000 1.055 98 S CA 0.000 58.258 58.200 0.096 0.000 1.107 98 S CB 0.000 63.235 63.200 0.058 0.000 0.593 99 S N 0.469 116.214 115.700 0.076 0.000 2.380 99 S HA -0.232 4.239 4.470 0.000 0.000 0.229 99 S C 1.818 176.460 174.600 0.071 0.000 1.050 99 S CA 2.297 60.534 58.200 0.062 0.000 1.100 99 S CB -0.390 62.835 63.200 0.042 0.000 0.984 99 S HN 0.561 nan 8.310 nan 0.000 0.434 100 R N -0.948 119.602 120.500 0.083 0.000 2.073 100 R HA -0.068 4.272 4.340 0.000 0.000 0.234 100 R C 2.214 178.576 176.300 0.104 0.000 1.134 100 R CA 1.782 57.931 56.100 0.081 0.000 0.952 100 R CB -0.646 29.704 30.300 0.083 0.000 0.850 100 R HN 0.552 nan 8.270 nan 0.000 0.433 101 F N 2.225 122.193 119.950 0.031 0.000 2.146 101 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 101 F C 1.929 177.778 175.800 0.081 0.000 1.096 101 F CA 1.475 59.504 58.000 0.048 0.000 1.275 101 F CB -0.036 38.978 39.000 0.024 0.000 1.008 101 F HN -0.027 nan 8.300 nan 0.000 0.480 102 E N -0.344 119.895 120.200 0.065 0.000 2.085 102 E HA -0.196 4.154 4.350 0.000 0.000 0.194 102 E C 2.322 178.914 176.600 -0.014 0.000 0.994 102 E CA 1.540 57.947 56.400 0.012 0.000 0.801 102 E CB -0.279 29.460 29.700 0.065 0.000 0.743 102 E HN 0.345 nan 8.360 nan 0.000 0.453 103 S N 1.079 116.768 115.700 -0.017 0.000 2.383 103 S HA -0.113 4.357 4.470 0.000 0.000 0.227 103 S C 1.952 176.514 174.600 -0.064 0.000 1.026 103 S CA 0.605 58.792 58.200 -0.021 0.000 0.981 103 S CB -0.178 63.017 63.200 -0.007 0.000 0.818 103 S HN 0.270 nan 8.310 nan 0.000 0.472 104 L N 0.266 121.416 121.223 -0.122 0.000 1.994 104 L HA -0.095 4.245 4.340 0.000 0.000 0.208 104 L C 2.193 178.940 176.870 -0.205 0.000 1.071 104 L CA 1.657 56.399 54.840 -0.162 0.000 0.745 104 L CB -0.388 41.551 42.059 -0.200 0.000 0.892 104 L HN 0.297 nan 8.230 nan 0.000 0.431 105 F N 0.962 120.619 119.950 -0.489 0.000 2.126 105 F HA -0.249 4.278 4.527 0.000 0.000 0.299 105 F C 2.302 177.985 175.800 -0.195 0.000 1.096 105 F CA 1.601 59.361 58.000 -0.400 0.000 1.255 105 F CB -0.315 38.395 39.000 -0.483 0.000 0.997 105 F HN 0.164 nan 8.300 nan 0.000 0.479 106 A N -0.031 122.778 122.820 -0.018 0.000 2.168 106 A HA 0.394 4.714 4.320 0.000 0.000 0.215 106 A C 1.326 178.843 177.584 -0.111 0.000 1.152 106 A CA 1.063 53.076 52.037 -0.041 0.000 0.716 106 A CB -1.325 17.690 19.000 0.026 0.000 0.794 106 A HN 0.941 nan 8.150 nan 0.000 0.465 107 G N 0.000 108.721 108.800 -0.132 0.000 5.446 107 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 107 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925