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_X 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 3.570 124.794 121.223 0.002 0.000 2.283 201 L HA 0.369 4.709 4.340 0.000 0.000 0.287 201 L C -1.903 174.969 176.870 0.003 0.000 1.073 201 L CA -1.449 53.392 54.840 0.002 0.000 0.822 201 L CB 0.084 42.143 42.059 0.001 0.000 1.186 201 L HN 0.158 nan 8.230 nan 0.000 0.436 202 P HA 0.307 nan 4.420 nan 0.000 0.282 202 P C -0.557 176.747 177.300 0.007 0.000 1.249 202 P CA -0.634 62.471 63.100 0.007 0.000 0.806 202 P CB 0.751 32.456 31.700 0.008 0.000 0.984 203 I N 1.271 121.848 120.570 0.012 0.000 2.671 203 I HA 0.166 4.336 4.170 0.000 0.000 0.285 203 I C 0.991 177.117 176.117 0.014 0.000 1.148 203 I CA 0.203 61.511 61.300 0.013 0.000 1.386 203 I CB -0.785 37.225 38.000 0.017 0.000 1.406 203 I HN 0.335 nan 8.210 nan 0.000 0.540 204 A N 6.386 129.210 122.820 0.006 0.000 2.450 204 A HA 0.439 4.760 4.320 0.000 0.000 0.255 204 A C 0.470 178.061 177.584 0.011 0.000 1.096 204 A CA -0.438 51.599 52.037 -0.001 0.000 0.778 204 A CB 0.105 19.097 19.000 -0.014 0.000 1.031 204 A HN 0.677 nan 8.150 nan 0.000 0.494 205 R N 1.056 121.567 120.500 0.019 0.000 2.340 205 R HA 0.305 4.645 4.340 0.000 0.000 0.300 205 R C 0.390 176.713 176.300 0.039 0.000 1.069 205 R CA -0.383 55.752 56.100 0.058 0.000 0.984 205 R CB 0.328 30.717 30.300 0.148 0.000 1.003 205 R HN 0.747 nan 8.270 nan 0.000 0.459 206 R N 3.629 124.156 120.500 0.045 0.000 2.502 206 R HA -0.019 4.321 4.340 0.000 0.000 0.292 206 R C 0.600 176.938 176.300 0.063 0.000 0.998 206 R CA 1.021 57.143 56.100 0.037 0.000 1.056 206 R CB 0.418 30.735 30.300 0.029 0.000 0.939 206 R HN 0.855 nan 8.270 nan 0.000 0.411 207 A N 3.288 126.134 122.820 0.043 0.000 1.978 207 A HA -0.221 4.099 4.320 0.000 0.000 0.220 207 A C 2.075 179.723 177.584 0.107 0.000 1.170 207 A CA 1.941 54.016 52.037 0.064 0.000 0.636 207 A CB -0.812 18.203 19.000 0.024 0.000 0.810 207 A HN 0.943 nan 8.150 nan 0.000 0.448 208 S N -0.641 115.104 115.700 0.074 0.000 2.399 208 S HA -0.090 4.380 4.470 0.000 0.000 0.231 208 S C 1.707 176.371 174.600 0.107 0.000 1.022 208 S CA 1.547 59.791 58.200 0.073 0.000 0.983 208 S CB -0.448 62.770 63.200 0.031 0.000 0.803 208 S HN 0.303 nan 8.310 nan 0.000 0.480 209 L N 0.928 122.218 121.223 0.112 0.000 2.162 209 L HA 0.104 4.444 4.340 0.000 0.000 0.205 209 L C 2.751 179.752 176.870 0.217 0.000 1.086 209 L CA 1.381 56.313 54.840 0.154 0.000 0.778 209 L CB -0.771 41.349 42.059 0.102 0.000 0.928 209 L HN 0.435 nan 8.230 nan 0.000 0.446 210 H N 0.262 119.388 119.070 0.093 0.000 2.289 210 H HA -0.243 4.313 4.556 0.000 0.000 0.294 210 H C 2.451 177.824 175.328 0.076 0.000 1.095 210 H CA 2.207 58.299 56.048 0.073 0.000 1.256 210 H CB 0.262 30.050 29.762 0.044 0.000 1.359 210 H HN 0.170 nan 8.280 nan 0.000 0.487 211 R N -0.670 119.936 120.500 0.177 0.000 2.103 211 R HA -0.182 4.158 4.340 0.000 0.000 0.242 211 R C 2.518 178.862 176.300 0.073 0.000 1.142 211 R CA 1.917 58.082 56.100 0.109 0.000 0.960 211 R CB -0.426 29.950 30.300 0.127 0.000 0.858 211 R HN 0.307 nan 8.270 nan 0.000 0.439 212 F N 0.806 120.746 119.950 -0.017 0.000 2.146 212 F HA -0.096 4.431 4.527 0.000 0.000 0.298 212 F C 1.703 177.474 175.800 -0.048 0.000 1.096 212 F CA 1.237 59.223 58.000 -0.024 0.000 1.275 212 F CB -0.191 38.804 39.000 -0.009 0.000 1.008 212 F HN -0.051 nan 8.300 nan 0.000 0.480 213 L N 0.247 121.425 121.223 -0.075 0.000 2.191 213 L HA -0.178 4.162 4.340 0.000 0.000 0.212 213 L C 2.292 178.989 176.870 -0.289 0.000 1.103 213 L CA 1.365 56.075 54.840 -0.217 0.000 0.769 213 L CB -0.711 41.318 42.059 -0.050 0.000 0.908 213 L HN 0.310 nan 8.230 nan 0.000 0.438 214 E N 0.236 120.280 120.200 -0.260 0.000 2.051 214 E HA -0.158 4.192 4.350 0.000 0.000 0.189 214 E C 2.090 178.569 176.600 -0.202 0.000 0.979 214 E CA 0.672 56.944 56.400 -0.214 0.000 0.803 214 E CB 0.030 29.621 29.700 -0.182 0.000 0.761 214 E HN 0.452 nan 8.360 nan 0.000 0.451 215 K N 0.972 121.246 120.400 -0.209 0.000 2.113 215 K HA -0.188 4.132 4.320 0.000 0.000 0.208 215 K C 2.267 178.703 176.600 -0.275 0.000 1.047 215 K CA 0.967 57.136 56.287 -0.196 0.000 0.928 215 K CB -0.169 32.242 32.500 -0.148 0.000 0.716 215 K HN -0.000 nan 8.250 nan 0.000 0.446 216 R N 1.746 121.968 120.500 -0.463 0.000 2.080 216 R HA -0.105 4.235 4.340 0.000 0.000 0.236 216 R C 0.599 176.757 176.300 -0.236 0.000 1.137 216 R CA 1.415 57.245 56.100 -0.449 0.000 0.943 216 R CB 0.108 30.047 30.300 -0.601 0.000 0.846 216 R HN 0.089 nan 8.270 nan 0.000 0.431 217 K N 0.000 120.281 120.400 -0.198 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 -0.125 0.000 0.000 217 K CB 0.000 32.436 32.500 -0.107 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000