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_R 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 3.470 124.694 121.223 0.002 0.000 2.283 201 L HA 0.374 4.713 4.340 -0.001 0.000 0.287 201 L C -1.896 174.976 176.870 0.003 0.000 1.073 201 L CA -1.443 53.398 54.840 0.001 0.000 0.822 201 L CB 0.088 42.148 42.059 0.001 0.000 1.186 201 L HN 0.150 nan 8.230 nan 0.000 0.436 202 P HA 0.319 nan 4.420 nan 0.000 0.282 202 P C -0.574 176.731 177.300 0.007 0.000 1.249 202 P CA -0.641 62.463 63.100 0.007 0.000 0.806 202 P CB 0.788 32.492 31.700 0.008 0.000 0.984 203 I N 1.211 121.788 120.570 0.011 0.000 2.578 203 I HA 0.185 4.355 4.170 -0.001 0.000 0.286 203 I C 0.961 177.087 176.117 0.014 0.000 1.126 203 I CA 0.172 61.479 61.300 0.013 0.000 1.380 203 I CB -0.689 37.321 38.000 0.016 0.000 1.408 203 I HN 0.333 nan 8.210 nan 0.000 0.532 204 A N 6.453 129.277 122.820 0.006 0.000 2.450 204 A HA 0.446 4.765 4.320 -0.001 0.000 0.255 204 A C 0.451 178.041 177.584 0.010 0.000 1.096 204 A CA -0.443 51.593 52.037 -0.002 0.000 0.778 204 A CB 0.093 19.085 19.000 -0.014 0.000 1.031 204 A HN 0.681 nan 8.150 nan 0.000 0.494 205 R N 1.171 121.681 120.500 0.017 0.000 2.308 205 R HA 0.310 4.650 4.340 -0.001 0.000 0.305 205 R C 0.402 176.724 176.300 0.038 0.000 1.053 205 R CA -0.400 55.734 56.100 0.056 0.000 0.957 205 R CB 0.350 30.738 30.300 0.146 0.000 1.022 205 R HN 0.753 nan 8.270 nan 0.000 0.461 206 R N 3.645 124.172 120.500 0.044 0.000 2.502 206 R HA -0.016 4.324 4.340 -0.001 0.000 0.292 206 R C 0.591 176.928 176.300 0.062 0.000 0.998 206 R CA 1.019 57.140 56.100 0.036 0.000 1.056 206 R CB 0.440 30.757 30.300 0.028 0.000 0.939 206 R HN 0.856 nan 8.270 nan 0.000 0.411 207 A N 3.305 126.150 122.820 0.042 0.000 1.940 207 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 207 A C 2.082 179.730 177.584 0.106 0.000 1.176 207 A CA 1.945 54.021 52.037 0.065 0.000 0.631 207 A CB -0.833 18.182 19.000 0.025 0.000 0.814 207 A HN 0.946 nan 8.150 nan 0.000 0.446 208 S N -0.619 115.125 115.700 0.073 0.000 2.399 208 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 208 S C 1.713 176.374 174.600 0.103 0.000 1.022 208 S CA 1.559 59.802 58.200 0.071 0.000 0.983 208 S CB -0.459 62.759 63.200 0.030 0.000 0.803 208 S HN 0.304 nan 8.310 nan 0.000 0.480 209 L N 0.949 122.237 121.223 0.107 0.000 2.127 209 L HA 0.094 4.433 4.340 -0.001 0.000 0.203 209 L C 2.760 179.758 176.870 0.213 0.000 1.080 209 L CA 1.421 56.349 54.840 0.148 0.000 0.768 209 L CB -0.782 41.334 42.059 0.096 0.000 0.924 209 L HN 0.436 nan 8.230 nan 0.000 0.444 210 H N 0.253 119.378 119.070 0.092 0.000 2.289 210 H HA -0.245 4.311 4.556 0.000 0.000 0.294 210 H C 2.444 177.819 175.328 0.078 0.000 1.095 210 H CA 2.197 58.289 56.048 0.073 0.000 1.256 210 H CB 0.266 30.054 29.762 0.044 0.000 1.359 210 H HN 0.174 nan 8.280 nan 0.000 0.487 211 R N -0.682 119.921 120.500 0.173 0.000 2.091 211 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 211 R C 2.489 178.837 176.300 0.080 0.000 1.136 211 R CA 1.733 57.898 56.100 0.108 0.000 0.959 211 R CB -0.368 30.008 30.300 0.126 0.000 0.856 211 R HN 0.301 nan 8.270 nan 0.000 0.437 212 F N 0.747 120.687 119.950 -0.017 0.000 2.163 212 F HA -0.078 4.448 4.527 -0.001 0.000 0.297 212 F C 1.665 177.437 175.800 -0.048 0.000 1.094 212 F CA 1.184 59.170 58.000 -0.024 0.000 1.290 212 F CB -0.162 38.832 39.000 -0.009 0.000 1.017 212 F HN -0.064 nan 8.300 nan 0.000 0.483 213 L N 0.258 121.452 121.223 -0.049 0.000 2.191 213 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 213 L C 2.285 178.989 176.870 -0.278 0.000 1.103 213 L CA 1.346 56.066 54.840 -0.200 0.000 0.769 213 L CB -0.703 41.331 42.059 -0.043 0.000 0.908 213 L HN 0.303 nan 8.230 nan 0.000 0.438 214 E N 0.254 120.304 120.200 -0.250 0.000 2.051 214 E HA -0.158 4.191 4.350 -0.001 0.000 0.189 214 E C 2.089 178.570 176.600 -0.199 0.000 0.979 214 E CA 0.677 56.952 56.400 -0.209 0.000 0.803 214 E CB 0.027 29.619 29.700 -0.179 0.000 0.761 214 E HN 0.447 nan 8.360 nan 0.000 0.451 215 K N 0.963 121.239 120.400 -0.207 0.000 2.160 215 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 215 K C 2.262 178.700 176.600 -0.270 0.000 1.047 215 K CA 0.954 57.125 56.287 -0.193 0.000 0.930 215 K CB -0.161 32.251 32.500 -0.147 0.000 0.720 215 K HN -0.000 nan 8.250 nan 0.000 0.450 216 R N 1.740 121.970 120.500 -0.450 0.000 2.080 216 R HA -0.101 4.239 4.340 -0.001 0.000 0.236 216 R C 0.588 176.747 176.300 -0.234 0.000 1.137 216 R CA 1.393 57.228 56.100 -0.442 0.000 0.943 216 R CB 0.118 30.063 30.300 -0.591 0.000 0.846 216 R HN 0.086 nan 8.270 nan 0.000 0.431 217 K N 0.000 120.283 120.400 -0.194 0.000 0.000 217 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 217 K CA 0.000 56.213 56.287 -0.123 0.000 0.000 217 K CB 0.000 32.437 32.500 -0.105 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000