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 3d1f_1_P DATA FIRST_RESID 2 DATA SEQUENCE SEQVELEFD 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 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 E N 0.785 120.986 120.200 0.002 0.000 2.097 3 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 3 E C 0.654 177.255 176.600 0.001 0.000 1.000 3 E CA 1.545 57.945 56.400 0.001 0.000 0.804 3 E CB 0.093 29.794 29.700 0.002 0.000 0.740 3 E HN 0.596 nan 8.360 nan 0.000 0.454 4 Q N 0.505 120.306 119.800 0.003 0.000 2.314 4 Q HA 0.243 4.583 4.340 -0.000 0.000 0.259 4 Q C -1.386 174.615 176.000 0.002 0.000 0.951 4 Q CA -0.506 55.299 55.803 0.003 0.000 0.909 4 Q CB 1.750 30.491 28.738 0.006 0.000 1.236 4 Q HN -0.027 nan 8.270 nan 0.000 0.444 5 V N 4.419 124.332 119.914 -0.002 0.000 2.614 5 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 5 V C 0.307 176.400 176.094 -0.003 0.000 1.049 5 V CA -0.439 61.858 62.300 -0.005 0.000 1.038 5 V CB 1.134 32.950 31.823 -0.013 0.000 0.980 5 V HN 0.774 nan 8.190 nan 0.000 0.481 6 E N 3.484 123.685 120.200 0.002 0.000 2.301 6 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 6 E C -0.274 176.321 176.600 -0.009 0.000 1.030 6 E CA -0.505 55.904 56.400 0.014 0.000 0.852 6 E CB 1.615 31.334 29.700 0.032 0.000 1.060 6 E HN 0.483 nan 8.360 nan 0.000 0.401 7 L N 2.270 123.488 121.223 -0.008 0.000 2.490 7 L HA -0.031 4.309 4.340 -0.000 0.000 0.274 7 L C 0.658 177.445 176.870 -0.139 0.000 1.201 7 L CA 0.744 55.501 54.840 -0.139 0.000 0.869 7 L CB 0.218 42.172 42.059 -0.175 0.000 1.123 7 L HN 0.337 nan 8.230 nan 0.000 0.484 8 E N 3.544 123.587 120.200 -0.262 0.000 2.121 8 E HA 0.160 4.510 4.350 -0.000 0.000 0.255 8 E C -0.327 176.148 176.600 -0.209 0.000 0.906 8 E CA -0.181 56.139 56.400 -0.132 0.000 0.745 8 E CB 0.798 30.451 29.700 -0.078 0.000 1.155 8 E HN 0.428 nan 8.360 nan 0.000 0.424 9 F N 0.195 120.145 119.950 -0.000 0.000 2.274 9 F HA 0.018 4.545 4.527 -0.000 0.000 0.288 9 F C 1.476 177.276 175.800 -0.000 0.000 1.069 9 F CA -0.061 57.939 58.000 -0.000 0.000 1.343 9 F CB 0.113 39.113 39.000 -0.000 0.000 1.089 9 F HN 0.351 nan 8.300 nan 0.000 0.517 10 D N 0.000 120.529 120.400 0.216 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.068 54.000 0.113 0.000 0.868 10 D CB 0.000 40.852 40.800 0.087 0.000 0.688 10 D HN 0.000 nan 8.370 nan 0.000 0.683