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 1t74_1_B DATA FIRST_RESID 99 DATA SEQUENCE SRWQALFD 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 99 S HA 0.000 nan 4.470 nan 0.000 0.327 99 S C 0.000 174.679 174.600 0.131 0.000 1.055 99 S CA 0.000 58.267 58.200 0.111 0.000 1.107 99 S CB 0.000 63.279 63.200 0.132 0.000 0.593 100 R N 3.509 124.092 120.500 0.139 0.000 2.152 100 R HA -0.070 4.270 4.340 0.000 0.000 0.232 100 R C 1.822 178.236 176.300 0.190 0.000 1.117 100 R CA 1.776 57.956 56.100 0.133 0.000 0.981 100 R CB -0.157 30.217 30.300 0.123 0.000 0.870 100 R HN 0.852 nan 8.270 nan 0.000 0.451 101 W N 1.256 122.596 121.300 0.067 0.000 2.354 101 W HA -0.246 4.414 4.660 -0.000 0.000 0.315 101 W C 1.569 178.189 176.519 0.168 0.000 1.206 101 W CA 1.536 58.948 57.345 0.113 0.000 1.290 101 W CB -0.198 29.313 29.460 0.086 0.000 1.152 101 W HN 0.181 nan 8.180 nan 0.000 0.489 102 Q N 0.662 120.540 119.800 0.129 0.000 2.124 102 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 102 Q C 2.392 178.388 176.000 -0.005 0.000 0.977 102 Q CA 2.589 58.398 55.803 0.009 0.000 0.850 102 Q CB -0.821 27.962 28.738 0.075 0.000 0.901 102 Q HN 0.260 nan 8.270 nan 0.000 0.429 103 A N -0.470 122.360 122.820 0.016 0.000 2.070 103 A HA -0.127 4.193 4.320 0.000 0.000 0.220 103 A C 1.834 179.388 177.584 -0.050 0.000 1.159 103 A CA 0.948 52.983 52.037 -0.003 0.000 0.656 103 A CB -0.453 18.556 19.000 0.015 0.000 0.800 103 A HN 0.397 nan 8.150 nan 0.000 0.453 104 L N -2.210 118.951 121.223 -0.103 0.000 2.156 104 L HA 0.082 4.422 4.340 0.000 0.000 0.208 104 L C 1.942 178.611 176.870 -0.335 0.000 1.095 104 L CA 1.609 56.316 54.840 -0.222 0.000 0.770 104 L CB -0.580 41.293 42.059 -0.310 0.000 0.914 104 L HN 0.407 nan 8.230 nan 0.000 0.439 105 F N -1.112 118.630 119.950 -0.347 0.000 2.317 105 F HA 0.037 4.564 4.527 0.000 0.000 0.293 105 F C 1.583 177.287 175.800 -0.161 0.000 1.085 105 F CA 0.194 58.031 58.000 -0.273 0.000 1.390 105 F CB -0.278 38.534 39.000 -0.312 0.000 1.077 105 F HN 0.017 nan 8.300 nan 0.000 0.517 106 D N 0.000 120.427 120.400 0.044 0.000 6.856 106 D HA 0.000 4.640 4.640 0.000 0.000 0.175 106 D CA 0.000 54.009 54.000 0.014 0.000 0.868 106 D CB 0.000 40.806 40.800 0.010 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683