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 3ogl_1_W DATA FIRST_RESID 200 DATA SEQUENCE ELPIARRASL HRFLEKRK 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 200 E HA 0.000 nan 4.350 nan 0.000 0.291 200 E C 0.000 176.601 176.600 0.002 0.000 1.382 200 E CA 0.000 56.401 56.400 0.002 0.000 0.976 200 E CB 0.000 29.702 29.700 0.003 0.000 0.812 201 L N 3.541 124.765 121.223 0.002 0.000 2.283 201 L HA 0.362 4.702 4.340 0.000 0.000 0.287 201 L C -1.879 174.993 176.870 0.003 0.000 1.073 201 L CA -1.419 53.422 54.840 0.001 0.000 0.822 201 L CB -0.006 42.053 42.059 0.001 0.000 1.186 201 L HN 0.153 nan 8.230 nan 0.000 0.436 202 P HA 0.319 nan 4.420 nan 0.000 0.282 202 P C -0.556 176.748 177.300 0.007 0.000 1.249 202 P CA -0.653 62.451 63.100 0.007 0.000 0.806 202 P CB 0.793 32.498 31.700 0.008 0.000 0.984 203 I N 1.154 121.731 120.570 0.012 0.000 2.578 203 I HA 0.182 4.353 4.170 0.000 0.000 0.286 203 I C 0.962 177.088 176.117 0.015 0.000 1.126 203 I CA 0.162 61.469 61.300 0.013 0.000 1.380 203 I CB -0.752 37.259 38.000 0.017 0.000 1.408 203 I HN 0.331 nan 8.210 nan 0.000 0.532 204 A N 6.415 129.239 122.820 0.007 0.000 2.450 204 A HA 0.423 4.743 4.320 0.000 0.000 0.255 204 A C 0.475 178.066 177.584 0.011 0.000 1.096 204 A CA -0.434 51.602 52.037 -0.001 0.000 0.778 204 A CB 0.065 19.057 19.000 -0.014 0.000 1.031 204 A HN 0.675 nan 8.150 nan 0.000 0.494 205 R N 1.212 121.724 120.500 0.020 0.000 2.298 205 R HA 0.294 4.634 4.340 0.000 0.000 0.310 205 R C 0.417 176.742 176.300 0.042 0.000 1.068 205 R CA -0.366 55.770 56.100 0.060 0.000 0.957 205 R CB 0.302 30.692 30.300 0.150 0.000 1.003 205 R HN 0.752 nan 8.270 nan 0.000 0.454 206 R N 3.668 124.197 120.500 0.047 0.000 2.504 206 R HA -0.023 4.318 4.340 0.000 0.000 0.291 206 R C 0.594 176.934 176.300 0.066 0.000 0.974 206 R CA 1.033 57.156 56.100 0.039 0.000 1.077 206 R CB 0.437 30.756 30.300 0.031 0.000 0.926 206 R HN 0.852 nan 8.270 nan 0.000 0.407 207 A N 3.313 126.160 122.820 0.045 0.000 1.940 207 A HA -0.220 4.100 4.320 0.000 0.000 0.219 207 A C 2.092 179.740 177.584 0.108 0.000 1.176 207 A CA 1.931 54.008 52.037 0.066 0.000 0.631 207 A CB -0.858 18.158 19.000 0.026 0.000 0.814 207 A HN 0.951 nan 8.150 nan 0.000 0.446 208 S N -0.552 115.193 115.700 0.075 0.000 2.382 208 S HA -0.112 4.359 4.470 0.000 0.000 0.228 208 S C 1.719 176.384 174.600 0.109 0.000 1.027 208 S CA 1.606 59.850 58.200 0.074 0.000 0.991 208 S CB -0.477 62.742 63.200 0.032 0.000 0.823 208 S HN 0.307 nan 8.310 nan 0.000 0.469 209 L N 0.894 122.186 121.223 0.114 0.000 2.162 209 L HA 0.094 4.434 4.340 0.000 0.000 0.205 209 L C 2.773 179.772 176.870 0.215 0.000 1.086 209 L CA 1.399 56.333 54.840 0.157 0.000 0.778 209 L CB -0.754 41.368 42.059 0.105 0.000 0.928 209 L HN 0.441 nan 8.230 nan 0.000 0.446 210 H N 0.247 119.374 119.070 0.094 0.000 2.289 210 H HA -0.231 4.325 4.556 -0.000 0.000 0.296 210 H C 2.443 177.817 175.328 0.076 0.000 1.091 210 H CA 2.154 58.245 56.048 0.072 0.000 1.274 210 H CB 0.272 30.060 29.762 0.044 0.000 1.364 210 H HN 0.171 nan 8.280 nan 0.000 0.490 211 R N -0.669 119.933 120.500 0.171 0.000 2.091 211 R HA -0.173 4.167 4.340 0.000 0.000 0.238 211 R C 2.498 178.840 176.300 0.071 0.000 1.136 211 R CA 1.815 57.978 56.100 0.105 0.000 0.959 211 R CB -0.404 29.971 30.300 0.124 0.000 0.856 211 R HN 0.296 nan 8.270 nan 0.000 0.437 212 F N 0.844 120.783 119.950 -0.018 0.000 2.113 212 F HA -0.102 4.425 4.527 0.000 0.000 0.297 212 F C 1.694 177.465 175.800 -0.049 0.000 1.103 212 F CA 1.267 59.252 58.000 -0.025 0.000 1.248 212 F CB -0.217 38.777 39.000 -0.010 0.000 0.999 212 F HN -0.054 nan 8.300 nan 0.000 0.475 213 L N 0.235 121.403 121.223 -0.092 0.000 2.187 213 L HA -0.186 4.154 4.340 0.000 0.000 0.213 213 L C 2.305 178.995 176.870 -0.300 0.000 1.100 213 L CA 1.387 56.088 54.840 -0.232 0.000 0.765 213 L CB -0.715 41.309 42.059 -0.058 0.000 0.904 213 L HN 0.310 nan 8.230 nan 0.000 0.437 214 E N 0.227 120.267 120.200 -0.266 0.000 2.051 214 E HA -0.158 4.193 4.350 0.000 0.000 0.189 214 E C 2.099 178.576 176.600 -0.206 0.000 0.979 214 E CA 0.682 56.952 56.400 -0.217 0.000 0.803 214 E CB 0.025 29.616 29.700 -0.183 0.000 0.761 214 E HN 0.455 nan 8.360 nan 0.000 0.451 215 K N 0.989 121.260 120.400 -0.215 0.000 2.113 215 K HA -0.190 4.130 4.320 0.000 0.000 0.208 215 K C 2.271 178.707 176.600 -0.274 0.000 1.047 215 K CA 0.973 57.142 56.287 -0.198 0.000 0.928 215 K CB -0.180 32.232 32.500 -0.148 0.000 0.716 215 K HN 0.002 nan 8.250 nan 0.000 0.446 216 R N 1.779 121.998 120.500 -0.468 0.000 2.097 216 R HA -0.116 4.224 4.340 0.000 0.000 0.236 216 R C 0.603 176.761 176.300 -0.236 0.000 1.135 216 R CA 1.473 57.302 56.100 -0.451 0.000 0.934 216 R CB 0.080 30.013 30.300 -0.611 0.000 0.846 216 R HN 0.092 nan 8.270 nan 0.000 0.431 217 K N 0.000 120.281 120.400 -0.199 0.000 0.000 217 K HA 0.000 4.320 4.320 0.000 0.000 0.000 217 K CA 0.000 56.212 56.287 -0.126 0.000 0.000 217 K CB 0.000 32.435 32.500 -0.108 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000