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 2axt_1_t DATA FIRST_RESID 5001 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.218 176.300 -0.136 0.000 1.140 5001 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 5001 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 5002 E N 0.484 120.594 120.200 -0.149 0.000 2.099 5002 E HA 0.144 4.500 4.350 0.009 0.000 0.191 5002 E C 1.460 177.833 176.600 -0.378 0.000 0.962 5002 E CA 2.179 58.362 56.400 -0.360 0.000 0.826 5002 E CB -0.330 29.255 29.700 -0.192 0.000 0.788 5002 E HN 0.439 nan 8.360 nan 0.000 0.461 5003 T N 2.610 117.138 114.554 -0.044 0.000 2.620 5003 T HA -0.230 4.126 4.350 0.009 0.000 0.267 5003 T C 1.735 176.453 174.700 0.031 0.000 1.044 5003 T CA 1.458 63.614 62.100 0.093 0.000 1.161 5003 T CB -0.320 68.587 68.868 0.064 0.000 0.862 5003 T HN 0.110 nan 8.240 nan 0.000 0.438 5004 I N 1.248 121.799 120.570 -0.032 0.000 2.208 5004 I HA -0.179 3.996 4.170 0.009 0.000 0.245 5004 I C 2.117 178.224 176.117 -0.017 0.000 1.097 5004 I CA 1.732 63.019 61.300 -0.021 0.000 1.363 5004 I CB -1.124 36.842 38.000 -0.056 0.000 1.051 5004 I HN 0.259 nan 8.210 nan 0.000 0.413 5005 T N 0.677 115.148 114.554 -0.139 0.000 2.915 5005 T HA -0.154 4.201 4.350 0.009 0.000 0.269 5005 T C 1.632 176.330 174.700 -0.004 0.000 1.071 5005 T CA 1.300 63.333 62.100 -0.112 0.000 1.132 5005 T CB -0.265 68.441 68.868 -0.270 0.000 0.878 5005 T HN 0.337 nan 8.240 nan 0.000 0.479 5006 Y N 0.600 120.964 120.300 0.107 0.000 2.206 5006 Y HA 0.094 4.650 4.550 0.011 0.000 0.292 5006 Y C 2.532 178.509 175.900 0.128 0.000 1.123 5006 Y CA -0.488 57.669 58.100 0.094 0.000 1.142 5006 Y CB -1.047 37.436 38.460 0.039 0.000 1.006 5006 Y HN -0.022 nan 8.280 nan 0.000 0.518 5007 V N -0.021 120.048 119.914 0.259 0.000 2.594 5007 V HA -0.278 3.848 4.120 0.009 0.000 0.253 5007 V C 2.065 178.348 176.094 0.314 0.000 1.069 5007 V CA 1.637 64.071 62.300 0.224 0.000 1.082 5007 V CB -0.876 31.034 31.823 0.144 0.000 0.680 5007 V HN 0.348 nan 8.190 nan 0.000 0.469 5008 F N 0.968 120.985 119.950 0.112 0.000 2.053 5008 F HA -0.078 4.456 4.527 0.010 0.000 0.292 5008 F C 2.132 177.985 175.800 0.089 0.000 1.125 5008 F CA 1.503 59.551 58.000 0.079 0.000 1.193 5008 F CB -0.458 38.561 39.000 0.032 0.000 0.996 5008 F HN 0.052 nan 8.300 nan 0.000 0.470 5009 I N -0.302 120.257 120.570 -0.019 0.000 2.236 5009 I HA -0.349 3.827 4.170 0.009 0.000 0.249 5009 I C 2.444 178.502 176.117 -0.098 0.000 1.102 5009 I CA 1.859 63.059 61.300 -0.168 0.000 1.365 5009 I CB -0.766 37.255 38.000 0.034 0.000 1.051 5009 I HN 0.261 nan 8.210 nan 0.000 0.420 5010 F N 1.769 121.670 119.950 -0.081 0.000 2.084 5010 F HA -0.192 4.337 4.527 0.003 0.000 0.296 5010 F C 2.564 178.280 175.800 -0.140 0.000 1.111 5010 F CA 1.574 59.519 58.000 -0.091 0.000 1.224 5010 F CB -0.268 38.721 39.000 -0.019 0.000 0.991 5010 F HN -0.016 nan 8.300 nan 0.000 0.471 5011 A N -0.691 122.134 122.820 0.009 0.000 2.024 5011 A HA -0.221 4.104 4.320 0.009 0.000 0.220 5011 A C 2.212 179.651 177.584 -0.242 0.000 1.164 5011 A CA 1.789 53.772 52.037 -0.089 0.000 0.643 5011 A CB -1.714 17.335 19.000 0.081 0.000 0.806 5011 A HN 0.610 nan 8.150 nan 0.000 0.451 5012 C N -0.682 118.421 119.300 -0.329 0.000 2.486 5012 C HA 0.019 4.484 4.460 0.009 0.000 0.279 5012 C C 2.503 177.290 174.990 -0.337 0.000 1.302 5012 C CA 0.460 59.277 59.018 -0.335 0.000 1.720 5012 C CB -0.914 26.551 27.740 -0.458 0.000 2.030 5012 C HN 0.597 nan 8.230 nan 0.000 0.490 5013 I N 1.405 121.698 120.570 -0.462 0.000 2.208 5013 I HA -0.172 4.004 4.170 0.009 0.000 0.245 5013 I C 2.365 177.900 176.117 -0.970 0.000 1.097 5013 I CA 1.834 62.740 61.300 -0.655 0.000 1.363 5013 I CB -1.196 36.358 38.000 -0.742 0.000 1.051 5013 I HN 0.236 nan 8.210 nan 0.000 0.413 5014 I N 1.102 121.152 120.570 -0.867 0.000 2.361 5014 I HA -0.187 3.988 4.170 0.009 0.000 0.251 5014 I C 2.709 178.694 176.117 -0.220 0.000 1.133 5014 I CA 1.377 62.303 61.300 -0.624 0.000 1.413 5014 I CB -1.450 36.236 38.000 -0.524 0.000 1.073 5014 I HN 0.125 nan 8.210 nan 0.000 0.424 5015 A N 0.347 123.072 122.820 -0.158 0.000 1.970 5015 A HA -0.113 4.213 4.320 0.009 0.000 0.216 5015 A C 2.232 179.939 177.584 0.205 0.000 1.170 5015 A CA 0.691 52.733 52.037 0.008 0.000 0.645 5015 A CB -0.658 18.369 19.000 0.046 0.000 0.816 5015 A HN 0.349 nan 8.150 nan 0.000 0.447 5016 L N -1.097 120.206 121.223 0.133 0.000 2.275 5016 L HA 0.030 4.376 4.340 0.009 0.000 0.215 5016 L C 1.997 179.099 176.870 0.386 0.000 1.119 5016 L CA 1.465 56.460 54.840 0.259 0.000 0.790 5016 L CB -0.593 41.524 42.059 0.097 0.000 0.919 5016 L HN 0.484 nan 8.230 nan 0.000 0.443 5017 F N -2.036 117.966 119.950 0.087 0.000 2.128 5017 F HA -0.231 4.300 4.527 0.007 0.000 0.295 5017 F C 2.293 178.151 175.800 0.097 0.000 1.100 5017 F CA 0.702 58.733 58.000 0.052 0.000 1.260 5017 F CB -0.344 38.662 39.000 0.010 0.000 1.009 5017 F HN 0.201 nan 8.300 nan 0.000 0.476 5018 F N 1.101 121.167 119.950 0.192 0.000 2.043 5018 F HA -0.304 4.227 4.527 0.007 0.000 0.297 5018 F C 2.002 177.903 175.800 0.168 0.000 1.121 5018 F CA 1.607 59.694 58.000 0.145 0.000 1.199 5018 F CB -1.031 37.930 39.000 -0.066 0.000 0.968 5018 F HN -0.172 nan 8.300 nan 0.000 0.478 5019 F N 0.901 121.025 119.950 0.290 0.000 2.126 5019 F HA -0.162 4.371 4.527 0.010 0.000 0.299 5019 F C 2.664 178.513 175.800 0.082 0.000 1.096 5019 F CA 1.400 59.497 58.000 0.161 0.000 1.255 5019 F CB -1.635 37.465 39.000 0.168 0.000 0.997 5019 F HN 0.114 nan 8.300 nan 0.000 0.479 5020 A N -0.370 122.591 122.820 0.235 0.000 2.070 5020 A HA -0.091 4.234 4.320 0.009 0.000 0.220 5020 A C 2.226 179.776 177.584 -0.056 0.000 1.159 5020 A CA 1.503 53.597 52.037 0.095 0.000 0.656 5020 A CB -0.798 18.252 19.000 0.084 0.000 0.800 5020 A HN 0.427 nan 8.150 nan 0.000 0.453 5021 I N -2.690 117.763 120.570 -0.194 0.000 2.522 5021 I HA 0.017 4.193 4.170 0.009 0.000 0.240 5021 I C 0.965 176.770 176.117 -0.521 0.000 1.078 5021 I CA 0.602 61.619 61.300 -0.472 0.000 1.422 5021 I CB -0.133 37.351 38.000 -0.860 0.000 1.188 5021 I HN 0.234 nan 8.210 nan 0.000 0.442 5022 F N 0.151 119.910 119.950 -0.317 0.000 2.676 5022 F HA 0.158 4.690 4.527 0.009 0.000 0.300 5022 F C 0.116 175.501 175.800 -0.691 0.000 1.160 5022 F CA 0.331 58.015 58.000 -0.526 0.000 1.401 5022 F CB -0.276 38.265 39.000 -0.765 0.000 1.037 5022 F HN -0.038 nan 8.300 nan 0.000 0.522 5023 F N -0.080 119.844 119.950 -0.043 0.000 2.455 5023 F HA 0.166 4.698 4.527 0.008 0.000 0.365 5023 F C 0.822 176.643 175.800 0.034 0.000 1.365 5023 F CA -1.126 56.902 58.000 0.046 0.000 1.038 5023 F CB -0.042 39.079 39.000 0.202 0.000 1.408 5023 F HN -0.180 nan 8.300 nan 0.000 0.498 5024 R N 0.424 120.969 120.500 0.074 0.000 2.519 5024 R HA 0.528 4.874 4.340 0.009 0.000 0.244 5024 R C -0.311 176.012 176.300 0.038 0.000 1.241 5024 R CA -0.683 55.444 56.100 0.046 0.000 1.120 5024 R CB 0.286 30.576 30.300 -0.018 0.000 1.333 5024 R HN 0.309 nan 8.270 nan 0.000 0.587 5025 E N 1.465 121.678 120.200 0.020 0.000 2.115 5025 E HA 0.300 4.656 4.350 0.009 0.000 0.282 5025 E C -2.142 174.455 176.600 -0.005 0.000 0.987 5025 E CA -2.439 53.970 56.400 0.015 0.000 0.797 5025 E CB 0.863 30.571 29.700 0.014 0.000 1.086 5025 E HN 0.424 nan 8.360 nan 0.000 0.397 5026 P HA 0.005 nan 4.420 nan 0.000 0.264 5026 P C -2.146 175.144 177.300 -0.017 0.000 1.183 5026 P CA -0.964 62.124 63.100 -0.021 0.000 0.763 5026 P CB -0.001 31.687 31.700 -0.020 0.000 0.807 5027 P HA 0.149 nan 4.420 nan 0.000 0.252 5027 P C -0.029 177.262 177.300 -0.016 0.000 1.727 5027 P CA -0.201 62.887 63.100 -0.019 0.000 1.134 5027 P CB 0.251 31.937 31.700 -0.024 0.000 1.876 5028 R N 2.181 122.674 120.500 -0.012 0.000 2.543 5028 R HA 0.246 4.592 4.340 0.009 0.000 0.277 5028 R C 0.549 176.844 176.300 -0.009 0.000 1.074 5028 R CA -0.837 55.257 56.100 -0.010 0.000 1.076 5028 R CB 0.075 30.371 30.300 -0.007 0.000 0.993 5028 R HN 0.324 nan 8.270 nan 0.000 0.459 5029 I N 2.115 122.680 120.570 -0.009 0.000 2.517 5029 I HA 0.195 4.370 4.170 0.009 0.000 0.285 5029 I C 1.508 177.621 176.117 -0.007 0.000 1.106 5029 I CA 0.849 62.144 61.300 -0.008 0.000 1.402 5029 I CB 0.025 38.020 38.000 -0.008 0.000 1.399 5029 I HN 0.664 nan 8.210 nan 0.000 0.535 5030 T N 0.000 114.550 114.554 -0.006 0.000 3.816 5030 T HA 0.000 4.356 4.350 0.009 0.000 0.228 5030 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5030 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 5030 T HN 0.000 nan 8.240 nan 0.000 0.658