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 1vm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFDIVKSLV SDF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.993 3.960 0.054 0.000 0.244 1 G C 0.000 174.944 174.900 0.073 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 L N 1.929 123.198 121.223 0.077 0.000 2.017 2 L HA -0.094 4.261 4.340 0.025 0.000 0.208 2 L C 0.795 177.707 176.870 0.070 0.000 1.073 2 L CA 1.476 56.350 54.840 0.056 0.000 0.745 2 L CB -0.355 41.734 42.059 0.051 0.000 0.894 2 L HN 0.024 8.300 8.230 0.077 0.000 0.432 3 F N -0.845 119.104 119.950 -0.002 0.000 2.346 3 F HA -0.378 4.150 4.527 0.001 0.000 0.301 3 F C 0.667 176.469 175.800 0.003 0.000 1.070 3 F CA 2.797 60.797 58.000 0.002 0.000 1.407 3 F CB -0.453 38.550 39.000 0.004 0.000 1.072 3 F HN 0.170 8.633 8.300 0.272 0.000 0.543 4 D N -1.328 119.174 120.400 0.170 0.000 2.219 4 D HA -0.210 4.531 4.640 0.168 0.000 0.205 4 D C 1.872 178.175 176.300 0.004 0.000 0.970 4 D CA 2.826 56.890 54.000 0.107 0.000 0.851 4 D CB -0.468 40.383 40.800 0.085 0.000 0.943 4 D HN -0.434 7.854 8.370 0.169 0.184 0.488 5 I N -0.926 119.619 120.570 -0.042 0.000 2.617 5 I HA -0.262 3.879 4.170 -0.049 0.000 0.256 5 I C 1.363 177.399 176.117 -0.136 0.000 1.167 5 I CA 2.388 63.644 61.300 -0.074 0.000 1.469 5 I CB 0.091 38.050 38.000 -0.069 0.000 1.098 5 I HN 0.151 8.187 8.210 -0.028 0.157 0.436 6 V N 0.335 120.104 119.914 -0.243 0.000 2.591 6 V HA -0.450 3.525 4.120 -0.241 0.000 0.249 6 V C 1.509 177.454 176.094 -0.248 0.000 1.053 6 V CA 3.970 66.073 62.300 -0.328 0.000 1.068 6 V CB -0.397 31.055 31.823 -0.617 0.000 0.689 6 V HN -0.685 7.207 8.190 -0.271 0.136 0.462 7 K N -0.833 119.440 120.400 -0.211 0.000 2.305 7 K HA -0.117 4.181 4.320 -0.037 0.000 0.199 7 K C 2.002 178.605 176.600 0.005 0.000 1.047 7 K CA 2.245 58.506 56.287 -0.044 0.000 0.976 7 K CB -0.278 32.277 32.500 0.091 0.000 0.765 7 K HN -0.569 7.540 8.250 -0.234 0.000 0.474 8 S N -0.889 114.804 115.700 -0.011 0.000 2.478 8 S HA -0.081 4.403 4.470 0.024 0.000 0.222 8 S C 0.633 175.240 174.600 0.012 0.000 1.008 8 S CA 1.743 59.948 58.200 0.008 0.000 0.928 8 S CB 0.019 63.220 63.200 0.001 0.000 0.781 8 S HN -0.567 7.593 8.310 -0.042 0.125 0.518 9 L N 1.857 123.073 121.223 -0.012 0.000 2.109 9 L HA -0.094 4.235 4.340 -0.018 0.000 0.207 9 L C 1.765 178.741 176.870 0.177 0.000 1.086 9 L CA 2.643 57.479 54.840 -0.006 0.000 0.760 9 L CB -0.322 41.654 42.059 -0.140 0.000 0.910 9 L HN -0.691 7.368 8.230 -0.046 0.143 0.437 10 V N 0.628 120.650 119.914 0.180 0.000 2.469 10 V HA -0.445 3.924 4.120 0.415 0.000 0.251 10 V C 0.601 176.781 176.094 0.144 0.000 1.064 10 V CA 3.413 65.849 62.300 0.228 0.000 1.066 10 V CB -0.253 31.636 31.823 0.111 0.000 0.667 10 V HN -0.396 7.845 8.190 0.085 0.000 0.461 11 S N -1.421 114.340 115.700 0.102 0.000 2.481 11 S HA -0.103 4.395 4.470 0.047 0.000 0.231 11 S C 0.751 175.400 174.600 0.083 0.000 0.996 11 S CA 1.951 60.192 58.200 0.067 0.000 0.942 11 S CB -0.123 63.105 63.200 0.047 0.000 0.768 11 S HN -0.041 8.302 8.310 0.088 0.019 0.520 12 D N 2.160 122.644 120.400 0.139 0.000 2.296 12 D HA 0.063 4.757 4.640 0.091 0.000 0.248 12 D C 0.185 176.617 176.300 0.221 0.000 1.162 12 D CA 0.741 54.828 54.000 0.146 0.000 0.956 12 D CB 0.224 41.093 40.800 0.115 0.000 1.011 12 D HN -0.311 7.964 8.370 0.169 0.196 0.404 13 F N 0.000 119.940 119.950 -0.017 0.000 0.000 13 F HA 0.000 4.520 4.527 -0.012 0.000 0.000 13 F CA 0.000 57.991 58.000 -0.015 0.000 0.000 13 F CB 0.000 38.989 39.000 -0.017 0.000 0.000 13 F HN 0.000 8.647 8.300 0.578 0.000 0.000