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 1iwq_1_B DATA FIRST_RESID 191 DATA SEQUENCE KKRFSFKKSF KLSGFSFK 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 191 K HA 0.000 nan 4.320 nan 0.000 0.191 191 K C 0.000 176.594 176.600 -0.010 0.000 0.988 191 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 191 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 192 K N 0.573 120.979 120.400 0.010 0.000 2.472 192 K HA 0.627 4.947 4.320 0.000 0.000 0.280 192 K C 0.496 177.118 176.600 0.036 0.000 1.028 192 K CA 0.753 57.061 56.287 0.035 0.000 1.045 192 K CB -0.118 32.413 32.500 0.051 0.000 0.902 192 K HN 2.061 nan 8.250 nan 0.000 0.478 193 R N 2.613 123.147 120.500 0.057 0.000 2.476 193 R HA 0.657 4.997 4.340 0.000 0.000 0.305 193 R C -0.640 175.818 176.300 0.263 0.000 0.965 193 R CA -0.752 55.387 56.100 0.066 0.000 0.867 193 R CB 0.604 30.766 30.300 -0.230 0.000 1.176 193 R HN 1.080 nan 8.270 nan 0.000 0.447 194 F N 3.182 123.224 119.950 0.154 0.000 2.578 194 F HA 0.251 4.778 4.527 -0.000 0.000 0.376 194 F C 1.421 177.380 175.800 0.264 0.000 1.085 194 F CA 1.434 59.533 58.000 0.165 0.000 1.260 194 F CB 0.889 39.951 39.000 0.103 0.000 1.095 194 F HN 1.338 nan 8.300 nan 0.000 0.573 195 S N 2.334 117.623 115.700 -0.685 0.000 2.659 195 S HA -0.241 4.229 4.470 0.000 0.000 0.264 195 S C -0.391 173.958 174.600 -0.419 0.000 1.310 195 S CA 0.579 58.422 58.200 -0.596 0.000 1.262 195 S CB -2.687 60.230 63.200 -0.472 0.000 1.548 195 S HN 0.605 nan 8.310 nan 0.000 0.657 196 F N 1.989 121.841 119.950 -0.163 0.000 2.522 196 F HA 0.853 5.380 4.527 0.000 0.000 0.324 196 F C 0.348 176.112 175.800 -0.060 0.000 1.077 196 F CA -0.746 57.207 58.000 -0.079 0.000 0.944 196 F CB 1.756 40.737 39.000 -0.032 0.000 1.175 196 F HN 0.131 nan 8.300 nan 0.000 0.468 197 K N 2.867 123.342 120.400 0.124 0.000 2.565 197 K HA 0.240 4.560 4.320 0.000 0.000 0.251 197 K C -1.512 175.132 176.600 0.072 0.000 0.956 197 K CA -0.615 55.715 56.287 0.071 0.000 0.809 197 K CB 1.770 34.279 32.500 0.015 0.000 1.267 197 K HN 0.687 nan 8.250 nan 0.000 0.438 198 K N 1.999 122.439 120.400 0.066 0.000 2.316 198 K HA 0.121 4.441 4.320 0.000 0.000 0.289 198 K C 0.029 176.658 176.600 0.048 0.000 1.070 198 K CA -0.122 56.200 56.287 0.057 0.000 0.928 198 K CB 1.121 33.645 32.500 0.040 0.000 1.039 198 K HN 0.419 nan 8.250 nan 0.000 0.480 199 S N 3.380 119.115 115.700 0.059 0.000 2.475 199 S HA 0.208 4.678 4.470 0.000 0.000 0.298 199 S C 0.657 175.337 174.600 0.133 0.000 1.119 199 S CA -0.792 57.458 58.200 0.082 0.000 1.085 199 S CB 0.466 63.705 63.200 0.064 0.000 1.028 199 S HN 0.544 nan 8.310 nan 0.000 0.489 200 F N 4.801 124.738 119.950 -0.022 0.000 2.113 200 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 200 F C 2.146 177.898 175.800 -0.079 0.000 1.103 200 F CA 1.554 59.526 58.000 -0.047 0.000 1.248 200 F CB -0.721 38.263 39.000 -0.027 0.000 0.999 200 F HN 0.811 nan 8.300 nan 0.000 0.475 201 K N 0.453 120.929 120.400 0.128 0.000 1.987 201 K HA -0.209 4.111 4.320 0.000 0.000 0.216 201 K C 2.250 178.932 176.600 0.136 0.000 1.051 201 K CA 2.174 58.494 56.287 0.054 0.000 0.942 201 K CB -0.584 31.979 32.500 0.105 0.000 0.722 201 K HN 0.317 nan 8.250 nan 0.000 0.444 202 L N 0.831 122.126 121.223 0.119 0.000 2.127 202 L HA -0.174 4.166 4.340 0.000 0.000 0.211 202 L C 2.503 179.352 176.870 -0.035 0.000 1.089 202 L CA 1.187 56.083 54.840 0.093 0.000 0.757 202 L CB -0.355 41.723 42.059 0.033 0.000 0.899 202 L HN 0.270 nan 8.230 nan 0.000 0.434 203 S N -0.067 115.549 115.700 -0.139 0.000 2.402 203 S HA -0.082 4.388 4.470 0.000 0.000 0.229 203 S C 2.005 175.979 174.600 -1.043 0.000 1.021 203 S CA 1.032 58.899 58.200 -0.554 0.000 0.974 203 S CB -0.341 62.690 63.200 -0.282 0.000 0.800 203 S HN 0.610 nan 8.310 nan 0.000 0.484 204 G N 0.922 109.444 108.800 -0.462 0.000 2.453 204 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 204 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 204 G C 1.105 175.780 174.900 -0.375 0.000 1.201 204 G CA 0.549 45.386 45.100 -0.438 0.000 0.784 204 G HN 0.491 nan 8.290 nan 0.000 0.545 205 F N 1.751 121.578 119.950 -0.205 0.000 2.192 205 F HA -0.103 4.424 4.527 0.000 0.000 0.301 205 F C 3.058 178.819 175.800 -0.065 0.000 1.079 205 F CA 1.457 59.395 58.000 -0.104 0.000 1.303 205 F CB -0.101 38.851 39.000 -0.081 0.000 1.024 205 F HN 0.068 nan 8.300 nan 0.000 0.494 206 S N -0.896 114.811 115.700 0.012 0.000 2.474 206 S HA -0.011 4.459 4.470 0.000 0.000 0.235 206 S C 0.422 175.323 174.600 0.500 0.000 0.997 206 S CA 0.531 58.818 58.200 0.145 0.000 0.949 206 S CB -0.508 62.741 63.200 0.082 0.000 0.766 206 S HN 0.149 nan 8.310 nan 0.000 0.517 207 F N 0.741 120.728 119.950 0.063 0.000 2.538 207 F HA 0.579 5.106 4.527 0.000 0.000 0.325 207 F C 0.192 175.997 175.800 0.009 0.000 1.066 207 F CA -1.444 56.577 58.000 0.035 0.000 0.946 207 F CB 1.509 40.530 39.000 0.036 0.000 1.199 207 F HN -0.200 nan 8.300 nan 0.000 0.473 208 K N 0.000 120.525 120.400 0.208 0.000 0.000 208 K HA 0.000 4.320 4.320 0.000 0.000 0.000 208 K CA 0.000 56.348 56.287 0.101 0.000 0.000 208 K CB 0.000 32.545 32.500 0.075 0.000 0.000 208 K HN 0.000 nan 8.250 nan 0.000 0.000