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 1l2z_1_B DATA FIRST_RESID 63 DATA SEQUENCE SHRPPPPGHR V 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 63 S HA 0.000 4.416 4.470 -0.090 0.000 0.327 63 S C 0.000 174.540 174.600 -0.099 0.000 1.055 63 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 63 S CB 0.000 63.120 63.200 -0.134 0.000 0.593 64 H N 2.247 121.319 119.070 0.003 0.000 2.711 64 H HA 0.155 4.714 4.556 0.004 0.000 0.381 64 H C -0.684 174.646 175.328 0.005 0.000 1.535 64 H CA -0.010 56.040 56.048 0.004 0.000 1.470 64 H CB 0.719 30.483 29.762 0.004 0.000 1.551 64 H HN -0.086 7.894 8.280 -0.500 0.000 0.613 65 R N 0.376 121.031 120.500 0.259 0.000 2.690 65 R HA 0.169 4.633 4.340 0.208 0.000 0.269 65 R C -2.823 173.517 176.300 0.066 0.000 1.037 65 R CA -1.582 54.611 56.100 0.155 0.000 0.877 65 R CB -0.113 30.241 30.300 0.090 0.000 1.255 65 R HN 0.398 8.790 8.270 0.204 0.000 0.467 66 P HA 0.317 4.731 4.420 -0.010 0.000 0.276 66 P C -1.952 175.362 177.300 0.024 0.000 1.261 66 P CA -1.035 62.074 63.100 0.015 0.000 0.800 66 P CB -0.653 31.058 31.700 0.017 0.000 1.066 67 P HA 0.195 4.637 4.420 0.037 0.000 0.271 67 P C -1.740 175.589 177.300 0.049 0.000 1.220 67 P CA -1.090 62.035 63.100 0.042 0.000 0.768 67 P CB -0.497 31.236 31.700 0.055 0.000 0.848 68 P HA 0.123 4.555 4.420 0.019 0.000 0.272 68 P C -1.541 175.770 177.300 0.018 0.000 1.230 68 P CA -1.338 61.778 63.100 0.027 0.000 0.788 68 P CB -0.655 31.059 31.700 0.023 0.000 0.949 69 P HA -0.173 4.176 4.420 -0.119 0.000 0.280 69 P C 1.140 178.354 177.300 -0.144 0.000 1.278 69 P CA -0.047 62.998 63.100 -0.092 0.000 0.787 69 P CB 0.393 32.049 31.700 -0.073 0.000 1.163 70 G N -1.857 106.782 108.800 -0.267 0.000 5.306 70 G HA2 -0.380 3.444 3.960 -0.227 0.000 0.318 70 G HA3 -0.380 3.510 3.960 -0.117 0.000 0.318 70 G C -0.942 173.754 174.900 -0.341 0.000 1.413 70 G CA 0.137 45.091 45.100 -0.243 0.000 0.981 70 G HN 0.335 8.451 8.290 -0.291 0.000 0.788 71 H N 0.607 119.677 119.070 0.000 0.000 1.453 71 H HA -0.366 4.190 4.556 -0.000 0.000 0.091 71 H C -1.215 174.112 175.328 -0.001 0.000 2.422 71 H CA 1.296 57.343 56.048 -0.000 0.000 1.900 71 H CB -0.773 28.988 29.762 -0.001 0.000 2.256 71 H HN -0.133 8.122 8.280 0.010 0.031 0.961 72 R N -0.974 119.712 120.500 0.311 0.000 3.958 72 R HA 0.127 4.633 4.340 0.276 0.000 0.304 72 R C -2.639 173.660 176.300 -0.002 0.000 1.016 72 R CA -0.156 56.045 56.100 0.169 0.000 1.222 72 R CB 0.530 30.892 30.300 0.104 0.000 1.304 72 R HN 0.272 8.630 8.270 0.147 0.000 0.462 73 V N 0.000 119.873 119.914 -0.068 0.000 0.000 73 V HA 0.000 4.083 4.120 -0.061 0.000 0.000 73 V CA 0.000 62.245 62.300 -0.091 0.000 0.000 73 V CB 0.000 31.719 31.823 -0.174 0.000 0.000 73 V HN 0.000 8.164 8.190 -0.044 0.000 0.000