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 1vm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFDIVKKLV 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 4.001 3.960 0.068 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.131 45.100 0.052 0.000 0.502 2 L N -0.271 120.989 121.223 0.063 0.000 2.084 2 L HA 0.115 4.447 4.340 -0.014 0.000 0.202 2 L C 1.354 178.216 176.870 -0.014 0.000 1.074 2 L CA 1.411 56.256 54.840 0.009 0.000 0.757 2 L CB 0.541 42.593 42.059 -0.012 0.000 0.918 2 L HN 0.066 8.349 8.230 0.089 0.000 0.444 3 F N -0.188 119.755 119.950 -0.011 0.000 2.307 3 F HA -0.300 4.216 4.527 -0.019 0.000 0.301 3 F C 0.638 176.428 175.800 -0.016 0.000 1.076 3 F CA 3.323 61.314 58.000 -0.015 0.000 1.383 3 F CB -1.215 37.776 39.000 -0.015 0.000 1.055 3 F HN 0.028 8.504 8.300 0.294 0.000 0.526 4 D N -0.831 119.655 120.400 0.144 0.000 2.123 4 D HA -0.298 4.399 4.640 0.096 0.000 0.196 4 D C 2.312 178.634 176.300 0.037 0.000 0.992 4 D CA 4.207 58.257 54.000 0.082 0.000 0.833 4 D CB -0.899 39.934 40.800 0.056 0.000 0.954 4 D HN 0.258 8.671 8.370 0.142 0.042 0.455 5 I N -1.564 119.007 120.570 0.001 0.000 2.546 5 I HA -0.320 3.844 4.170 -0.010 0.000 0.255 5 I C 1.658 177.741 176.117 -0.057 0.000 1.163 5 I CA 2.755 64.038 61.300 -0.027 0.000 1.457 5 I CB -0.091 37.882 38.000 -0.044 0.000 1.092 5 I HN -0.215 7.883 8.210 -0.001 0.112 0.434 6 V N 0.631 120.490 119.914 -0.092 0.000 2.488 6 V HA -0.491 3.536 4.120 -0.155 0.000 0.246 6 V C 1.439 177.515 176.094 -0.030 0.000 1.046 6 V CA 4.257 66.479 62.300 -0.130 0.000 1.053 6 V CB -0.522 31.106 31.823 -0.325 0.000 0.679 6 V HN -0.697 7.281 8.190 -0.088 0.159 0.458 7 K N -0.066 120.365 120.400 0.051 0.000 2.103 7 K HA -0.347 4.008 4.320 0.059 0.000 0.204 7 K C 2.094 178.702 176.600 0.014 0.000 1.052 7 K CA 4.052 60.373 56.287 0.057 0.000 0.945 7 K CB -0.333 32.219 32.500 0.086 0.000 0.722 7 K HN 0.571 8.679 8.250 0.079 0.189 0.443 8 K N -1.168 119.238 120.400 0.009 0.000 2.283 8 K HA -0.256 4.074 4.320 0.016 0.000 0.202 8 K C 1.639 178.235 176.600 -0.006 0.000 1.048 8 K CA 2.622 58.915 56.287 0.009 0.000 0.948 8 K CB -0.128 32.380 32.500 0.015 0.000 0.742 8 K HN -0.340 7.918 8.250 0.014 0.000 0.458 9 L N -0.908 120.285 121.223 -0.050 0.000 2.071 9 L HA -0.125 4.178 4.340 -0.061 0.000 0.201 9 L C 0.776 177.520 176.870 -0.210 0.000 1.076 9 L CA 2.744 57.508 54.840 -0.126 0.000 0.755 9 L CB 0.201 42.152 42.059 -0.180 0.000 0.915 9 L HN -0.736 7.302 8.230 -0.051 0.162 0.445 10 V N -0.229 119.580 119.914 -0.175 0.000 2.231 10 V HA -0.646 3.328 4.120 -0.244 0.000 0.250 10 V C 1.292 177.334 176.094 -0.086 0.000 1.058 10 V CA 4.604 66.811 62.300 -0.155 0.000 1.022 10 V CB 0.042 31.821 31.823 -0.074 0.000 0.640 10 V HN -0.017 8.094 8.190 -0.131 0.000 0.445 11 S N -3.318 112.361 115.700 -0.035 0.000 2.407 11 S HA -0.239 4.232 4.470 0.002 0.000 0.235 11 S C 1.577 176.191 174.600 0.024 0.000 1.036 11 S CA 2.549 60.749 58.200 -0.000 0.000 1.013 11 S CB -0.263 62.944 63.200 0.011 0.000 0.820 11 S HN -0.408 7.883 8.310 -0.032 0.000 0.476 12 D N 0.199 120.619 120.400 0.034 0.000 2.106 12 D HA -0.004 4.698 4.640 0.104 0.000 0.203 12 D C 0.015 176.443 176.300 0.214 0.000 0.977 12 D CA 2.349 56.422 54.000 0.122 0.000 0.844 12 D CB 1.183 42.092 40.800 0.182 0.000 1.002 12 D HN -0.478 7.754 8.370 -0.002 0.136 0.461 13 F N 0.000 119.953 119.950 0.005 0.000 0.000 13 F HA 0.000 4.530 4.527 0.005 0.000 0.000 13 F CA 0.000 58.002 58.000 0.004 0.000 0.000 13 F CB 0.000 39.001 39.000 0.001 0.000 0.000 13 F HN 0.000 8.142 8.300 -0.086 0.106 0.000