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 1vm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV 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 3.997 3.960 0.061 0.000 0.244 1 G C 0.000 174.942 174.900 0.069 0.000 0.946 1 G CA 0.000 45.136 45.100 0.061 0.000 0.502 2 L N 0.647 121.922 121.223 0.087 0.000 2.049 2 L HA 0.310 4.677 4.340 0.046 0.000 0.203 2 L C 1.675 178.601 176.870 0.093 0.000 1.074 2 L CA 1.125 56.011 54.840 0.077 0.000 0.749 2 L CB 0.406 42.514 42.059 0.081 0.000 0.907 2 L HN -0.296 7.990 8.230 0.093 0.000 0.439 3 F N -0.163 119.792 119.950 0.007 0.000 2.346 3 F HA -0.357 4.175 4.527 0.008 0.000 0.301 3 F C 0.400 176.204 175.800 0.007 0.000 1.070 3 F CA 2.707 60.711 58.000 0.007 0.000 1.407 3 F CB -0.676 38.327 39.000 0.005 0.000 1.072 3 F HN 0.009 8.484 8.300 0.292 0.000 0.543 4 D N -2.249 118.218 120.400 0.111 0.000 2.323 4 D HA -0.103 4.576 4.640 0.066 0.000 0.209 4 D C 1.976 178.263 176.300 -0.021 0.000 0.973 4 D CA 2.809 56.840 54.000 0.051 0.000 0.874 4 D CB -0.477 40.364 40.800 0.068 0.000 0.930 4 D HN 0.094 8.377 8.370 0.141 0.172 0.521 5 K N -0.251 120.128 120.400 -0.036 0.000 2.103 5 K HA -0.123 4.184 4.320 -0.022 0.000 0.204 5 K C 1.977 178.528 176.600 -0.080 0.000 1.052 5 K CA 2.112 58.374 56.287 -0.041 0.000 0.945 5 K CB 0.049 32.534 32.500 -0.024 0.000 0.722 5 K HN 0.264 8.312 8.250 -0.018 0.191 0.443 6 L N -3.814 117.308 121.223 -0.167 0.000 2.217 6 L HA -0.096 4.174 4.340 -0.117 0.000 0.211 6 L C 1.659 178.415 176.870 -0.191 0.000 1.107 6 L CA 3.287 58.005 54.840 -0.203 0.000 0.783 6 L CB -0.595 41.254 42.059 -0.350 0.000 0.919 6 L HN -0.678 7.427 8.230 -0.210 0.000 0.442 7 K N -1.090 119.192 120.400 -0.196 0.000 2.296 7 K HA -0.207 4.032 4.320 -0.136 0.000 0.200 7 K C 1.955 178.516 176.600 -0.064 0.000 1.048 7 K CA 2.910 59.124 56.287 -0.122 0.000 0.966 7 K CB -0.369 32.091 32.500 -0.067 0.000 0.754 7 K HN -0.601 7.398 8.250 -0.213 0.123 0.466 8 S N -0.572 115.100 115.700 -0.048 0.000 2.406 8 S HA -0.156 4.304 4.470 -0.016 0.000 0.224 8 S C 1.391 175.989 174.600 -0.004 0.000 1.030 8 S CA 2.792 60.981 58.200 -0.019 0.000 0.958 8 S CB -0.314 62.882 63.200 -0.008 0.000 0.811 8 S HN -0.833 7.296 8.310 -0.059 0.146 0.489 9 L N 2.278 123.503 121.223 0.003 0.000 2.141 9 L HA -0.169 4.226 4.340 0.092 0.000 0.209 9 L C 1.003 177.906 176.870 0.055 0.000 1.094 9 L CA 2.922 57.803 54.840 0.068 0.000 0.763 9 L CB 0.027 42.138 42.059 0.087 0.000 0.908 9 L HN -0.653 7.565 8.230 -0.020 0.000 0.437 10 V N -1.829 118.055 119.914 -0.050 0.000 2.667 10 V HA -0.374 3.569 4.120 -0.296 0.000 0.252 10 V C 1.291 177.288 176.094 -0.161 0.000 1.065 10 V CA 3.213 65.413 62.300 -0.167 0.000 1.083 10 V CB -0.313 31.421 31.823 -0.149 0.000 0.692 10 V HN -0.503 7.635 8.190 -0.054 0.019 0.468 11 S N -1.142 114.510 115.700 -0.080 0.000 2.436 11 S HA -0.161 4.265 4.470 -0.074 0.000 0.228 11 S C 1.131 175.709 174.600 -0.038 0.000 1.014 11 S CA 2.358 60.523 58.200 -0.059 0.000 0.950 11 S CB 0.197 63.378 63.200 -0.031 0.000 0.784 11 S HN -0.271 7.865 8.310 -0.055 0.141 0.504 12 D N 1.226 121.625 120.400 -0.001 0.000 2.113 12 D HA -0.030 4.630 4.640 0.032 0.000 0.206 12 D C 0.209 176.557 176.300 0.081 0.000 0.979 12 D CA 1.720 55.750 54.000 0.050 0.000 0.862 12 D CB 0.459 41.314 40.800 0.091 0.000 1.013 12 D HN -0.635 7.617 8.370 0.006 0.121 0.455 13 F N 0.000 119.940 119.950 -0.016 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 38.991 39.000 -0.015 0.000 0.000 13 F HN 0.000 8.446 8.300 0.244 0.000 0.000