============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 20 0.840 62.875 21.213 62.733 -99.200 -91.000 HIS 24 0.900 76.206 23.959 65.485 -99.200 -91.000 PHE 29 1.000 90.190 14.413 64.579 -99.200 -91.000 HIS 32 0.900 100.216 8.197 68.752 -99.200 -91.000 PHE 46 1.000 89.099 15.429 48.308 -99.200 -91.000 TYR 68 0.840 82.076 24.203 59.635 -99.200 -91.000 PHE 69 1.000 84.642 16.433 60.866 -99.200 -91.000 HIS 73 0.900 71.557 12.091 60.417 -99.200 -91.000 PHE 76 1.000 81.003 15.168 63.830 -99.200 -91.000 PHE 101 1.000 100.686 -0.915 68.606 -99.200 -91.000 PHE 105 1.000 101.173 0.880 72.950 -99.200 -91.000 HIS 114 0.900 99.863 11.321 72.681 -99.200 -91.000 HIS 125 0.900 82.682 6.143 73.629 -99.200 -91.000 TRP 140 1.040 93.681 -2.532 54.692 -99.200 -91.000 TRP6 140 1.020 92.164 -1.460 56.160 -99.200 -91.000 TYR 145 0.840 91.709 -3.524 64.164 -99.200 -91.000 PHE 155 1.000 100.118 2.058 77.345 -99.200 -91.000 TYR 162 0.840 90.283 6.514 78.746 -99.200 -91.000 TYR 170 0.840 90.476 -0.392 71.130 -99.200 -91.000 TYR 176 0.840 99.134 8.529 50.814 -99.200 -91.000 TRP 192 1.040 90.416 -8.492 58.277 -99.200 -91.000 TRP6 192 1.020 90.947 -6.751 59.775 -99.200 -91.000 TYR 193 0.840 85.454 -2.132 60.460 -99.200 -91.000 TYR 201 0.840 81.511 5.107 66.975 -99.200 -91.000 HIS 207 0.900 80.118 9.048 76.513 -99.200 -91.000 PHE 216 1.000 67.277 11.449 83.392 -99.200 -91.000 TYR 224 0.840 55.045 0.132 79.348 -99.200 -91.000 TYR 261 0.840 63.651 -3.787 84.630 -99.200 -91.000 TYR 292 0.840 52.972 16.771 83.565 -99.200 -91.000 HIS 302 0.900 65.334 26.384 81.285 -99.200 -91.000 PHE 307 1.000 56.491 28.526 73.219 -99.200 -91.000 TYR 324 0.840 45.907 28.394 63.447 -99.200 -91.000 HIS 329 0.900 51.265 16.519 68.850 -99.200 -91.000 HIS 331 0.900 58.696 17.191 75.650 -99.200 -91.000 PHE 339 1.000 50.824 30.393 65.589 -99.200 -91.000 HIS 344 0.900 60.917 40.254 63.579 -99.200 -91.000 PHE 359 1.000 47.202 37.111 55.483 -99.200 -91.000 PHE 381 1.000 66.576 22.328 66.524 -99.200 -91.000 TYR 384 0.840 69.798 20.812 76.954 -99.200 -91.000 TYR 386 0.840 63.949 13.968 69.619 -99.200 -91.000 PHE 390 1.000 57.117 24.969 67.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5oA1 THR 215 HA 0.02 0.02 0.14 -0.75 4.39 3.82 1r5oA1 THR 215 HB 0.05 0.00 0.05 -0.04 4.32 4.39 1r5oA1 THR 215 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1r5oA1 GLU 216 H 0.03 0.25 0.11 -0.55 8.60 8.44 1r5oA1 GLU 216 HA 0.05 -0.16 0.88 -0.75 4.29 4.30 1r5oA1 GLU 216 HB2 0.08 0.04 0.02 -0.04 2.09 2.18 1r5oA1 GLU 216 HB3 0.12 -0.04 0.26 -0.04 1.99 2.29 1r5oA1 GLU 216 HG2 0.32 -0.13 -0.02 -0.04 2.34 2.47 1r5oA1 GLU 216 HG3 0.15 0.00 -0.60 -0.04 2.34 1.85 1r5oA1 ASP 217 H 0.06 0.28 0.23 -0.55 8.40 8.42 1r5oA1 ASP 217 HA 0.02 0.01 0.42 -0.75 4.63 4.34 1r5oA1 ASP 217 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 1r5oA1 ASP 217 HB3 0.02 -0.07 -0.23 -0.04 2.70 2.37 1r5oA1 ALA 218 H 0.02 0.21 0.16 -0.55 8.40 8.25 1r5oA1 ALA 218 HA 0.03 0.16 0.79 -0.75 4.34 4.57 1r5oA1 ALA 218 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 1r5oA1 THR 219 H 0.02 0.09 0.10 -0.55 8.28 7.94 1r5oA1 THR 219 HA 0.01 -0.09 0.37 -0.75 4.39 3.93 1r5oA1 THR 219 HB -0.03 0.04 0.08 -0.04 4.32 4.37 1r5oA1 THR 219 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1r5oA1 ASP 220 H 0.02 0.02 0.02 -0.55 8.40 7.91 1r5oA1 ASP 220 HA -0.01 0.25 0.59 -0.75 4.63 4.70 1r5oA1 ASP 220 HB2 0.05 0.50 0.17 -0.04 2.71 3.40 1r5oA1 ASP 220 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1r5oA1 LEU 221 H -0.01 0.28 0.06 -0.55 8.37 8.16 1r5oA1 LEU 221 HA -0.04 0.15 0.74 -0.75 4.35 4.44 1r5oA1 LEU 221 HB2 -0.12 0.07 0.15 -0.04 1.64 1.69 1r5oA1 LEU 221 HB3 -0.05 -0.02 0.18 -0.04 1.64 1.71 1r5oA1 LEU 221 HG 0.00 0.33 0.05 -0.04 1.64 1.98 1r5oA1 LEU 221 HD13 0.05 0.00 0.00 -0.04 0.93 0.94 1r5oA1 LEU 221 HD23 0.04 -0.11 -0.51 -0.04 0.89 0.26 1r5oA1 GLN 222 H -0.01 0.10 -0.54 -0.55 8.47 7.48 1r5oA1 GLN 222 HA 0.01 0.21 0.68 -0.75 4.36 4.51 1r5oA1 GLN 222 HB2 0.01 0.03 -0.05 -0.04 2.15 2.09 1r5oA1 GLN 222 HB3 0.02 0.07 0.12 -0.04 2.02 2.20 1r5oA1 GLN 222 HG2 0.05 0.11 -0.04 -0.04 2.40 2.48 1r5oA1 GLN 222 HG3 0.02 -0.25 0.03 -0.04 2.39 2.16 1r5oA1 GLN 222 HE21 0.05 0.05 0.03 -0.04 6.97 7.05 1r5oA1 GLN 222 HE22 0.08 0.05 0.01 -0.04 7.69 7.80 1r5oA1 ASN 223 H -0.03 0.19 -0.30 -0.55 8.53 7.84 1r5oA1 ASN 223 HA -0.01 0.16 0.72 -0.75 4.76 4.87 1r5oA1 ASN 223 HB2 -0.03 -0.00 0.13 -0.04 2.88 2.94 1r5oA1 ASN 223 HB3 -0.05 0.03 0.04 -0.04 2.79 2.77 1r5oA1 ASN 223 HD21 -0.30 0.00 0.03 -0.04 7.03 6.72 1r5oA1 ASN 223 HD22 -0.16 0.03 0.02 -0.04 7.74 7.59 1r5oA1 GLU 224 H 0.00 0.20 -0.78 -0.55 8.60 7.48 1r5oA1 GLU 224 HA 0.03 0.10 0.50 -0.75 4.29 4.16 1r5oA1 GLU 224 HB2 0.03 0.11 0.02 -0.04 2.09 2.21 1r5oA1 GLU 224 HB3 0.07 -0.05 0.10 -0.04 1.99 2.07 1r5oA1 GLU 224 HG2 0.02 -0.11 -0.01 -0.04 2.34 2.19 1r5oA1 GLU 224 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 1r5oA1 VAL 225 H 0.01 0.06 -0.76 -0.55 8.24 7.00 1r5oA1 VAL 225 HA 0.02 0.04 0.46 -0.75 4.13 3.90 1r5oA1 VAL 225 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1r5oA1 VAL 225 HG13 0.02 0.04 0.05 -0.04 0.97 1.04 1r5oA1 VAL 225 HG23 0.01 -0.03 0.06 -0.04 0.95 0.95 1r5oA1 ASP 226 H 0.02 0.40 0.33 -0.55 8.40 8.60 1r5oA1 ASP 226 HA 0.01 0.08 0.68 -0.75 4.63 4.64 1r5oA1 ASP 226 HB2 0.00 0.00 -0.29 -0.04 2.71 2.38 1r5oA1 ASP 226 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.73 1r5oA1 GLN 227 H -0.00 0.10 0.11 -0.55 8.47 8.13 1r5oA1 GLN 227 HA 0.00 0.05 0.45 -0.75 4.36 4.11 1r5oA1 GLN 227 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 1r5oA1 GLN 227 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1r5oA1 GLN 227 HG2 -0.01 0.05 -0.05 -0.04 2.40 2.35 1r5oA1 GLN 227 HG3 -0.01 -0.07 -0.34 -0.04 2.39 1.93 1r5oA1 GLN 227 HE21 0.00 0.03 -0.00 -0.04 6.97 6.97 1r5oA1 GLN 227 HE22 -0.00 0.09 -0.17 -0.04 7.69 7.56 1r5oA1 GLU 228 H 0.00 0.15 0.13 -0.55 8.60 8.34 1r5oA1 GLU 228 HA 0.01 0.08 0.59 -0.75 4.29 4.21 1r5oA1 GLU 228 HB2 0.01 -0.00 0.22 -0.04 2.09 2.28 1r5oA1 GLU 228 HB3 0.02 0.03 0.23 -0.04 1.99 2.23 1r5oA1 GLU 228 HG2 0.02 -0.02 0.11 -0.04 2.34 2.41 1r5oA1 GLU 228 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 1r5oA1 LEU 229 H -0.02 0.38 -0.64 -0.55 8.37 7.54 1r5oA1 LEU 229 HA -0.03 0.29 0.42 -0.75 4.35 4.28 1r5oA1 LEU 229 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.49 1r5oA1 LEU 229 HB3 -0.05 0.00 -0.03 -0.04 1.64 1.53 1r5oA1 LEU 229 HG -0.05 0.00 0.06 -0.04 1.64 1.61 1r5oA1 LEU 229 HD13 -0.02 0.04 0.08 -0.04 0.93 0.99 1r5oA1 LEU 229 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 1r5oA1 LEU 230 H -0.04 0.18 0.14 -0.55 8.37 8.11 1r5oA1 LEU 230 HA -0.24 0.05 0.53 -0.75 4.35 3.92 1r5oA1 LEU 230 HB2 0.05 -0.07 0.06 -0.04 1.64 1.64 1r5oA1 LEU 230 HB3 0.09 0.03 0.03 -0.04 1.64 1.75 1r5oA1 LEU 230 HG -0.00 0.12 0.10 -0.04 1.64 1.82 1r5oA1 LEU 230 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 1r5oA1 LEU 230 HD23 -0.00 0.02 0.06 -0.04 0.89 0.92 1r5oA1 LYS 231 H 0.01 0.05 -0.23 -0.55 8.42 7.69 1r5oA1 LYS 231 HA 0.06 0.22 0.35 -0.75 4.32 4.20 1r5oA1 LYS 231 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 1r5oA1 LYS 231 HB3 0.04 0.04 -0.07 -0.04 1.79 1.75 1r5oA1 LYS 231 HG2 0.08 0.12 -0.02 -0.04 1.46 1.61 1r5oA1 LYS 231 HG3 0.05 -0.11 0.02 -0.04 1.46 1.38 1r5oA1 LYS 231 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1r5oA1 LYS 231 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1r5oA1 LYS 231 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1r5oA1 LYS 231 HE3 0.04 0.13 0.01 -0.04 2.99 3.13 1r5oA1 ASP 232 H 0.00 0.17 -0.24 -0.55 8.40 7.78 1r5oA1 ASP 232 HA -0.01 0.02 0.22 -0.75 4.63 4.11 1r5oA1 ASP 232 HB2 -0.08 0.25 -0.57 -0.04 2.71 2.27 1r5oA1 ASP 232 HB3 -0.07 -0.08 -0.08 -0.04 2.70 2.42 1r5oA1 MET 233 H -0.15 0.30 0.04 -0.55 8.47 8.11 1r5oA1 MET 233 HA -0.08 0.10 0.63 -0.75 4.52 4.41 1r5oA1 MET 233 HB2 -0.21 0.01 0.10 -0.04 2.15 2.01 1r5oA1 MET 233 HB3 -0.39 0.03 0.12 -0.04 2.03 1.75 1r5oA1 MET 233 HG2 -0.15 -0.01 0.03 -0.04 2.63 2.46 1r5oA1 MET 233 HG3 -0.11 -0.03 0.02 -0.04 2.56 2.40 1r5oA1 MET 233 HE3 -0.50 0.03 -0.08 -0.04 2.10 1.50 1r5oA1 TYR 234 H -0.18 0.32 0.12 -0.55 8.29 8.00 1r5oA1 TYR 234 HA -0.43 0.04 0.43 -0.75 4.56 3.85 1r5oA1 TYR 234 HB2 -0.05 0.09 0.04 -0.04 3.06 3.10 1r5oA1 TYR 234 HB3 0.06 0.07 0.05 -0.04 2.98 3.12 1r5oA1 TYR 234 HD2 -0.36 -0.05 -0.10 -0.04 7.15 6.60 1r5oA1 TYR 234 HE2 -0.29 -0.02 -0.16 -0.04 6.85 6.34 1r5oA1 GLY 235 H 0.19 0.30 0.17 -0.55 8.43 8.55 1r5oA1 GLY 235 HA2 0.11 -0.03 0.12 -0.51 4.01 3.69 1r5oA1 GLY 235 HA3 0.15 0.06 0.29 -0.51 4.01 3.99 1r5oA1 LYS 236 H 0.09 0.03 0.07 -0.55 8.42 8.06 1r5oA1 LYS 236 HA 0.09 0.20 0.70 -0.75 4.32 4.55 1r5oA1 LYS 236 HB2 0.03 -0.07 -0.03 -0.04 1.87 1.76 1r5oA1 LYS 236 HB3 -0.02 -0.04 -0.30 -0.04 1.79 1.40 1r5oA1 LYS 236 HG2 0.04 -0.02 -0.24 -0.04 1.46 1.20 1r5oA1 LYS 236 HG3 0.05 -0.01 -0.07 -0.04 1.46 1.39 1r5oA1 LYS 236 HD2 0.02 -0.09 -0.14 -0.04 1.69 1.44 1r5oA1 LYS 236 HD3 0.01 0.06 -0.22 -0.04 1.68 1.48 1r5oA1 LYS 236 HE2 -0.01 0.36 -0.10 -0.04 2.99 3.19 1r5oA1 LYS 236 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 1r5oA1 GLU 237 H 0.01 0.53 0.22 -0.55 8.60 8.80 1r5oA1 GLU 237 HA -0.06 0.06 0.63 -0.75 4.29 4.17 1r5oA1 GLU 237 HB2 -0.07 -0.01 0.14 -0.04 2.09 2.11 1r5oA1 GLU 237 HB3 -0.09 0.07 0.22 -0.04 1.99 2.15 1r5oA1 GLU 237 HG2 -0.13 0.07 -0.38 -0.04 2.34 1.86 1r5oA1 GLU 237 HG3 -0.14 -0.02 0.04 -0.04 2.34 2.18 1r5oA1 HIS 238 H 0.03 0.17 0.22 -0.55 8.41 8.27 1r5oA1 HIS 238 HA -0.23 0.16 0.71 -0.75 4.63 4.52 1r5oA1 HIS 238 HB2 -0.15 0.01 0.22 -0.04 3.26 3.30 1r5oA1 HIS 238 HB3 -0.15 -0.01 0.02 -0.04 3.20 3.02 1r5oA1 HIS 238 HD2 -0.12 -0.02 0.01 -0.04 6.97 6.80 1r5oA1 HIS 238 HE1 -0.09 -0.04 -0.02 -0.04 7.75 7.56 1r5oA1 VAL 239 H -0.31 0.71 0.48 -0.55 8.24 8.57 1r5oA1 VAL 239 HA -0.11 0.14 0.94 -0.75 4.13 4.34 1r5oA1 VAL 239 HB -0.54 -0.06 -0.10 -0.04 2.12 1.39 1r5oA1 VAL 239 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.83 1r5oA1 VAL 239 HG23 -0.36 0.07 -0.33 -0.04 0.95 0.30 1r5oA1 ASN 240 H -0.02 0.15 0.18 -0.55 8.53 8.29 1r5oA1 ASN 240 HA 0.01 0.30 0.99 -0.75 4.76 5.30 1r5oA1 ASN 240 HB2 0.01 -0.05 0.19 -0.04 2.88 2.99 1r5oA1 ASN 240 HB3 0.02 0.04 -0.08 -0.04 2.79 2.73 1r5oA1 ASN 240 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.82 1r5oA1 ASN 240 HD22 -0.04 0.14 -0.37 -0.04 7.74 7.42 1r5oA1 ILE 241 H 0.09 0.75 0.29 -0.55 8.25 8.83 1r5oA1 ILE 241 HA 0.02 0.14 1.00 -0.75 4.18 4.59 1r5oA1 ILE 241 HB 0.20 0.01 -0.18 -0.04 1.89 1.87 1r5oA1 ILE 241 HG12 -0.45 -0.06 -0.32 -0.04 1.49 0.62 1r5oA1 ILE 241 HG13 -0.20 0.01 -0.05 -0.04 1.21 0.93 1r5oA1 ILE 241 HG23 0.24 0.01 -0.17 -0.04 0.93 0.97 1r5oA1 ILE 241 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 1r5oA1 VAL 242 H -0.12 0.53 0.30 -0.55 8.24 8.40 1r5oA1 VAL 242 HA 0.11 0.17 1.01 -0.75 4.13 4.67 1r5oA1 VAL 242 HB 0.04 0.00 -0.16 -0.04 2.12 1.97 1r5oA1 VAL 242 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.97 1r5oA1 VAL 242 HG23 0.05 0.01 -0.30 -0.04 0.95 0.67 1r5oA1 PHE 243 H 0.35 0.27 0.13 -0.55 8.34 8.54 1r5oA1 PHE 243 HA -0.02 0.21 0.86 -0.75 4.62 4.92 1r5oA1 PHE 243 HB2 -0.02 0.00 0.14 -0.04 3.15 3.24 1r5oA1 PHE 243 HB3 -0.05 -0.07 0.00 -0.04 3.06 2.90 1r5oA1 PHE 243 HD2 0.01 0.02 -0.04 -0.04 7.28 7.22 1r5oA1 PHE 243 HE2 0.07 0.02 -0.16 -0.04 7.38 7.27 1r5oA1 PHE 243 HZ -0.01 0.02 -0.16 -0.04 7.32 7.14 1r5oA1 ILE 244 H -0.04 0.45 0.12 -0.55 8.25 8.24 1r5oA1 ILE 244 HA -0.06 0.16 0.85 -0.75 4.18 4.37 1r5oA1 ILE 244 HB -0.07 -0.05 0.00 -0.04 1.89 1.73 1r5oA1 ILE 244 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.39 1r5oA1 ILE 244 HG13 -0.02 -0.00 -0.28 -0.04 1.21 0.87 1r5oA1 ILE 244 HG23 -0.14 0.01 -0.19 -0.04 0.93 0.57 1r5oA1 ILE 244 HD13 0.02 0.03 -0.16 -0.04 0.88 0.73 1r5oA1 GLY 245 H -0.25 0.30 0.16 -0.55 8.43 8.09 1r5oA1 GLY 245 HA2 -0.60 0.18 0.87 -0.51 4.01 3.94 1r5oA1 GLY 245 HA3 -0.31 -0.09 0.32 -0.51 4.01 3.42 1r5oA1 HIS 246 H -0.66 0.11 0.25 -0.55 8.41 7.57 1r5oA1 HIS 246 HA 0.18 0.24 0.56 -0.75 4.63 4.86 1r5oA1 HIS 246 HB2 0.04 -0.13 0.01 -0.04 3.26 3.15 1r5oA1 HIS 246 HB3 0.09 0.04 0.14 -0.04 3.20 3.43 1r5oA1 HIS 246 HD2 0.05 -0.11 0.05 -0.04 6.97 6.91 1r5oA1 HIS 246 HE1 0.09 0.05 -0.07 -0.04 7.75 7.78 1r5oA1 VAL 247 H 0.16 0.20 0.12 -0.55 8.24 8.17 1r5oA1 VAL 247 HA 0.05 0.18 0.58 -0.75 4.13 4.18 1r5oA1 VAL 247 HB 0.04 0.07 0.23 -0.04 2.12 2.42 1r5oA1 VAL 247 HG13 0.06 0.03 0.04 -0.04 0.97 1.05 1r5oA1 VAL 247 HG23 0.05 -0.00 0.07 -0.04 0.95 1.03 1r5oA1 ASP 248 H 0.05 -0.12 -0.39 -0.55 8.40 7.39 1r5oA1 ASP 248 HA 0.03 0.12 0.45 -0.75 4.63 4.47 1r5oA1 ASP 248 HB2 0.04 -0.00 0.08 -0.04 2.71 2.78 1r5oA1 ASP 248 HB3 0.04 0.37 -0.14 -0.04 2.70 2.92 1r5oA1 ALA 249 H 0.03 0.04 -0.01 -0.55 8.40 7.91 1r5oA1 ALA 249 HA 0.13 0.13 0.28 -0.75 4.34 4.12 1r5oA1 ALA 249 HB3 -0.22 -0.03 0.08 -0.04 1.41 1.21 1r5oA1 GLY 250 H -0.01 0.04 -0.14 -0.55 8.43 7.77 1r5oA1 GLY 250 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 1r5oA1 GLY 250 HA3 -0.01 0.21 0.76 -0.51 4.01 4.46 1r5oA1 LYS 251 H -0.05 -0.00 0.04 -0.55 8.42 7.85 1r5oA1 LYS 251 HA -0.06 0.14 0.25 -0.75 4.32 3.89 1r5oA1 LYS 251 HB2 -0.08 0.00 0.01 -0.04 1.87 1.76 1r5oA1 LYS 251 HB3 -0.06 -0.05 0.10 -0.04 1.79 1.74 1r5oA1 LYS 251 HG2 -0.05 0.04 -0.23 -0.04 1.46 1.17 1r5oA1 LYS 251 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.34 1r5oA1 LYS 251 HD2 0.02 0.34 -0.13 -0.04 1.69 1.88 1r5oA1 LYS 251 HD3 -0.06 -0.11 -0.32 -0.04 1.68 1.16 1r5oA1 LYS 251 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1r5oA1 LYS 251 HE3 -0.04 0.09 -0.02 -0.04 2.99 2.98 1r5oA1 SER 252 H -0.06 -0.03 -0.26 -0.55 8.46 7.57 1r5oA1 SER 252 HA -0.13 0.23 0.61 -0.75 4.49 4.44 1r5oA1 SER 252 HB2 -0.05 0.05 0.01 -0.04 3.95 3.92 1r5oA1 SER 252 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 1r5oA1 THR 253 H -0.04 -0.03 -0.13 -0.55 8.28 7.54 1r5oA1 THR 253 HA -0.03 0.13 0.38 -0.75 4.39 4.11 1r5oA1 THR 253 HB 0.02 0.11 0.06 -0.04 4.32 4.46 1r5oA1 THR 253 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1r5oA1 LEU 254 H -0.07 0.66 -0.18 -0.55 8.37 8.23 1r5oA1 LEU 254 HA -0.07 -0.02 0.38 -0.75 4.35 3.88 1r5oA1 LEU 254 HB2 -0.04 -0.13 -0.01 -0.04 1.64 1.42 1r5oA1 LEU 254 HB3 -0.14 0.11 -0.04 -0.04 1.64 1.54 1r5oA1 LEU 254 HG -0.12 0.08 -0.38 -0.04 1.64 1.18 1r5oA1 LEU 254 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1r5oA1 LEU 254 HD23 0.12 0.01 -0.17 -0.04 0.89 0.81 1r5oA1 GLY 255 H -0.28 0.31 -0.36 -0.55 8.43 7.55 1r5oA1 GLY 255 HA2 -0.48 0.05 0.43 -0.51 4.01 3.50 1r5oA1 GLY 255 HA3 -0.35 0.11 0.34 -0.51 4.01 3.60 1r5oA1 GLY 256 H -0.12 0.76 -0.00 -0.55 8.43 8.53 1r5oA1 GLY 256 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 1r5oA1 GLY 256 HA3 -0.05 0.04 0.29 -0.51 4.01 3.78 1r5oA1 ASN 257 H -0.08 0.40 -0.58 -0.55 8.53 7.72 1r5oA1 ASN 257 HA 0.04 -0.01 0.46 -0.75 4.76 4.50 1r5oA1 ASN 257 HB2 -0.03 0.18 0.12 -0.04 2.88 3.11 1r5oA1 ASN 257 HB3 -0.06 -0.03 0.09 -0.04 2.79 2.75 1r5oA1 ASN 257 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1r5oA1 ASN 257 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 1r5oA1 ILE 258 H -0.16 0.65 -0.00 -0.55 8.25 8.19 1r5oA1 ILE 258 HA -0.19 -0.05 0.45 -0.75 4.18 3.64 1r5oA1 ILE 258 HB -0.38 0.22 0.21 -0.04 1.89 1.89 1r5oA1 ILE 258 HG12 -0.26 -0.08 -0.05 -0.04 1.49 1.07 1r5oA1 ILE 258 HG13 -0.18 -0.02 0.04 -0.04 1.21 1.00 1r5oA1 ILE 258 HG23 -1.00 -0.01 -0.20 -0.04 0.93 -0.31 1r5oA1 ILE 258 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.46 1r5oA1 LEU 259 H -0.12 0.44 -0.18 -0.55 8.37 7.97 1r5oA1 LEU 259 HA -0.01 0.06 0.36 -0.75 4.35 4.01 1r5oA1 LEU 259 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1r5oA1 LEU 259 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.50 1r5oA1 LEU 259 HG -0.02 0.04 -0.08 -0.04 1.64 1.54 1r5oA1 LEU 259 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1r5oA1 LEU 259 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.82 1r5oA1 PHE 260 H 0.10 0.50 -0.03 -0.55 8.34 8.36 1r5oA1 PHE 260 HA -0.04 0.31 0.62 -0.75 4.62 4.76 1r5oA1 PHE 260 HB2 -0.05 0.01 0.08 -0.04 3.15 3.15 1r5oA1 PHE 260 HB3 -0.06 0.03 0.21 -0.04 3.06 3.19 1r5oA1 PHE 260 HD2 -0.05 0.19 0.06 -0.04 7.28 7.44 1r5oA1 PHE 260 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.24 1r5oA1 PHE 260 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.20 1r5oA1 LEU 261 H -0.14 0.65 0.06 -0.55 8.37 8.39 1r5oA1 LEU 261 HA -0.73 -0.05 0.38 -0.75 4.35 3.20 1r5oA1 LEU 261 HB2 -0.15 0.34 0.22 -0.04 1.64 2.01 1r5oA1 LEU 261 HB3 -0.17 -0.08 -0.01 -0.04 1.64 1.35 1r5oA1 LEU 261 HG -0.17 -0.01 0.11 -0.04 1.64 1.53 1r5oA1 LEU 261 HD13 -0.06 -0.04 0.03 -0.04 0.93 0.82 1r5oA1 LEU 261 HD23 -0.16 -0.02 0.11 -0.04 0.89 0.78 1r5oA1 THR 262 H -0.15 0.29 -0.85 -0.55 8.28 7.02 1r5oA1 THR 262 HA -0.07 0.08 0.65 -0.75 4.39 4.30 1r5oA1 THR 262 HB -0.08 0.09 0.10 -0.04 4.32 4.39 1r5oA1 THR 262 HG23 0.07 -0.01 0.14 -0.04 1.22 1.37 1r5oA1 GLY 263 H -0.18 0.52 -0.14 -0.55 8.43 8.08 1r5oA1 GLY 263 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 1r5oA1 GLY 263 HA3 -0.02 0.03 0.48 -0.51 4.01 3.99 1r5oA1 MET 264 H -0.00 0.32 -0.26 -0.55 8.47 7.97 1r5oA1 MET 264 HA -0.01 0.09 0.54 -0.75 4.52 4.38 1r5oA1 MET 264 HB2 0.03 0.06 0.22 -0.04 2.15 2.41 1r5oA1 MET 264 HB3 -0.02 -0.11 0.01 -0.04 2.03 1.86 1r5oA1 MET 264 HG2 0.01 0.07 0.32 -0.04 2.63 2.98 1r5oA1 MET 264 HG3 -0.20 -0.02 0.12 -0.04 2.56 2.43 1r5oA1 MET 264 HE3 0.10 -0.07 -0.00 -0.04 2.10 2.09 1r5oA1 VAL 265 H 0.06 0.32 -0.17 -0.55 8.24 7.90 1r5oA1 VAL 265 HA 0.03 0.21 0.78 -0.75 4.13 4.40 1r5oA1 VAL 265 HB 0.02 -0.18 0.03 -0.04 2.12 1.95 1r5oA1 VAL 265 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 1r5oA1 VAL 265 HG23 0.06 0.00 -0.22 -0.04 0.95 0.74 1r5oA1 ASP 266 H 0.03 0.07 0.10 -0.55 8.40 8.05 1r5oA1 ASP 266 HA 0.14 0.24 0.39 -0.75 4.63 4.65 1r5oA1 ASP 266 HB2 -0.02 -0.06 0.21 -0.04 2.71 2.80 1r5oA1 ASP 266 HB3 0.02 0.15 0.12 -0.04 2.70 2.95 1r5oA1 LYS 267 H -0.20 0.18 0.18 -0.55 8.42 8.03 1r5oA1 LYS 267 HA -0.65 0.17 0.52 -0.75 4.32 3.60 1r5oA1 LYS 267 HB2 -0.48 0.08 0.14 -0.04 1.87 1.56 1r5oA1 LYS 267 HB3 -0.22 -0.05 0.15 -0.04 1.79 1.64 1r5oA1 LYS 267 HG2 -0.21 -0.01 -0.19 -0.04 1.46 1.01 1r5oA1 LYS 267 HG3 -0.40 0.02 0.04 -0.04 1.46 1.08 1r5oA1 LYS 267 HD2 -0.17 0.03 -0.01 -0.04 1.69 1.49 1r5oA1 LYS 267 HD3 -0.22 0.03 0.02 -0.04 1.68 1.47 1r5oA1 LYS 267 HE2 -0.09 0.03 0.00 -0.04 2.99 2.89 1r5oA1 LYS 267 HE3 -0.12 -0.05 -0.02 -0.04 2.99 2.76 1r5oA1 ARG 268 H -0.12 0.10 0.04 -0.55 8.46 7.93 1r5oA1 ARG 268 HA -0.08 0.11 0.35 -0.75 4.34 3.96 1r5oA1 ARG 268 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.90 1r5oA1 ARG 268 HB3 -0.05 0.04 -0.04 -0.04 1.80 1.71 1r5oA1 ARG 268 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.62 1r5oA1 ARG 268 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 1r5oA1 ARG 268 HD2 -0.03 0.01 0.01 -0.04 3.22 3.16 1r5oA1 ARG 268 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1r5oA1 THR 269 H -0.06 0.00 -0.38 -0.55 8.28 7.29 1r5oA1 THR 269 HA -0.03 0.13 0.52 -0.75 4.39 4.25 1r5oA1 THR 269 HB -0.02 0.04 -0.01 -0.04 4.32 4.30 1r5oA1 THR 269 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1r5oA1 MET 270 H -0.06 0.47 -0.16 -0.55 8.47 8.17 1r5oA1 MET 270 HA -0.02 -0.00 0.41 -0.75 4.52 4.15 1r5oA1 MET 270 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 1r5oA1 MET 270 HB3 -0.17 0.08 0.25 -0.04 2.03 2.15 1r5oA1 MET 270 HG2 -0.08 -0.01 -0.43 -0.04 2.63 2.07 1r5oA1 MET 270 HG3 -0.02 -0.09 -0.18 -0.04 2.56 2.23 1r5oA1 MET 270 HE3 -0.13 -0.01 -0.04 -0.04 2.10 1.88 1r5oA1 GLU 271 H -0.11 0.80 -0.15 -0.55 8.60 8.60 1r5oA1 GLU 271 HA -0.06 -0.04 0.28 -0.75 4.29 3.72 1r5oA1 GLU 271 HB2 -0.07 0.08 0.04 -0.04 2.09 2.10 1r5oA1 GLU 271 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.86 1r5oA1 GLU 271 HG2 -0.12 -0.06 0.01 -0.04 2.34 2.13 1r5oA1 GLU 271 HG3 -0.14 0.14 -0.18 -0.04 2.34 2.12 1r5oA1 LYS 272 H -0.04 0.33 -0.52 -0.55 8.42 7.63 1r5oA1 LYS 272 HA -0.02 0.02 0.53 -0.75 4.32 4.09 1r5oA1 LYS 272 HB2 -0.02 0.00 0.16 -0.04 1.87 1.96 1r5oA1 LYS 272 HB3 -0.03 0.26 0.29 -0.04 1.79 2.27 1r5oA1 LYS 272 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.27 1r5oA1 LYS 272 HG3 -0.01 -0.06 -0.13 -0.04 1.46 1.22 1r5oA1 LYS 272 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1r5oA1 LYS 272 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 1r5oA1 LYS 272 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.96 1r5oA1 LYS 272 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.93 1r5oA1 ILE 273 H -0.03 0.46 0.05 -0.55 8.25 8.19 1r5oA1 ILE 273 HA -0.02 0.01 0.29 -0.75 4.18 3.70 1r5oA1 ILE 273 HB -0.03 0.13 0.18 -0.04 1.89 2.13 1r5oA1 ILE 273 HG12 -0.02 0.00 0.00 -0.04 1.49 1.43 1r5oA1 ILE 273 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.20 1r5oA1 ILE 273 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1r5oA1 ILE 273 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 1r5oA1 GLU 274 H -0.03 0.58 -0.16 -0.55 8.60 8.44 1r5oA1 GLU 274 HA -0.02 -0.12 0.35 -0.75 4.29 3.75 1r5oA1 GLU 274 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1r5oA1 GLU 274 HB3 -0.01 0.20 0.01 -0.04 1.99 2.14 1r5oA1 GLU 274 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 1r5oA1 GLU 274 HG3 0.02 -0.15 0.02 -0.04 2.34 2.18 1r5oA1 ARG 275 H -0.01 0.49 -0.27 -0.55 8.46 8.11 1r5oA1 ARG 275 HA -0.00 0.12 0.81 -0.75 4.34 4.51 1r5oA1 ARG 275 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.88 1r5oA1 ARG 275 HB3 -0.00 -0.07 0.06 -0.04 1.80 1.75 1r5oA1 ARG 275 HG2 -0.01 0.27 0.27 -0.04 1.67 2.15 1r5oA1 ARG 275 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.67 1r5oA1 ARG 275 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1r5oA1 ARG 275 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 1r5oA1 GLU 276 H -0.01 0.47 0.02 -0.55 8.60 8.53 1r5oA1 GLU 276 HA -0.01 0.09 0.51 -0.75 4.29 4.12 1r5oA1 GLU 276 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1r5oA1 GLU 276 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.03 1r5oA1 GLU 276 HG2 -0.01 0.19 -0.12 -0.04 2.34 2.36 1r5oA1 GLU 276 HG3 -0.01 -0.08 -0.15 -0.04 2.34 2.06 1r5oA1 ALA 277 H -0.01 0.20 -0.78 -0.55 8.40 7.26 1r5oA1 ALA 277 HA -0.01 0.02 0.67 -0.75 4.34 4.27 1r5oA1 ALA 277 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1r5oA1 LYS 278 H -0.00 0.34 -0.25 -0.55 8.42 7.96 1r5oA1 LYS 278 HA 0.00 -0.04 0.42 -0.75 4.32 3.95 1r5oA1 LYS 278 HB2 -0.00 0.20 -0.09 -0.04 1.87 1.94 1r5oA1 LYS 278 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.72 1r5oA1 LYS 278 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1r5oA1 LYS 278 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 1r5oA1 LYS 278 HD2 0.00 -0.01 -0.55 -0.04 1.69 1.10 1r5oA1 LYS 278 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.51 1r5oA1 LYS 278 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.98 1r5oA1 LYS 278 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 1r5oA1 GLU 279 H 0.01 0.11 0.02 -0.55 8.60 8.19 1r5oA1 GLU 279 HA 0.00 0.27 0.71 -0.75 4.29 4.53 1r5oA1 GLU 279 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1r5oA1 GLU 279 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1r5oA1 GLU 279 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1r5oA1 GLU 279 HG3 0.01 0.10 0.00 -0.04 2.34 2.40 1r5oA1 ARG 308 HA 0.06 -0.13 0.27 -0.75 4.34 3.78 1r5oA1 ARG 308 HB2 0.05 -0.05 0.08 -0.04 1.90 1.93 1r5oA1 ARG 308 HB3 0.08 -0.02 0.08 -0.04 1.80 1.89 1r5oA1 ARG 308 HG2 0.08 -0.04 -0.03 -0.04 1.67 1.64 1r5oA1 ARG 308 HG3 0.08 0.02 0.11 -0.04 1.67 1.83 1r5oA1 ARG 308 HD2 0.04 -0.05 0.02 -0.04 3.22 3.18 1r5oA1 ARG 308 HD3 0.05 -0.01 -0.10 -0.04 3.22 3.12 1r5oA1 ALA 309 H 0.06 0.01 0.13 -0.55 8.40 8.06 1r5oA1 ALA 309 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1r5oA1 ALA 309 HB3 0.05 -0.02 0.11 -0.04 1.41 1.50 1r5oA1 TYR 310 H -0.10 0.22 0.25 -0.55 8.29 8.10 1r5oA1 TYR 310 HA 0.07 0.14 0.43 -0.75 4.56 4.44 1r5oA1 TYR 310 HB2 -0.11 -0.01 -0.20 -0.04 3.06 2.70 1r5oA1 TYR 310 HB3 -0.03 0.20 -0.08 -0.04 2.98 3.02 1r5oA1 TYR 310 HD2 -0.02 0.18 -0.29 -0.04 7.15 6.97 1r5oA1 TYR 310 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.67 1r5oA1 PHE 311 H -0.12 0.37 0.22 -0.55 8.34 8.26 1r5oA1 PHE 311 HA 0.08 0.20 0.82 -0.75 4.62 4.96 1r5oA1 PHE 311 HB2 0.08 0.03 0.14 -0.04 3.15 3.36 1r5oA1 PHE 311 HB3 0.05 -0.04 -0.12 -0.04 3.06 2.91 1r5oA1 PHE 311 HD2 0.12 0.05 -0.20 -0.04 7.28 7.20 1r5oA1 PHE 311 HE2 -0.23 -0.01 -0.16 -0.04 7.38 6.94 1r5oA1 PHE 311 HZ -0.23 -0.03 -0.16 -0.04 7.32 6.87 1r5oA1 GLU 312 H 0.36 0.24 0.23 -0.55 8.60 8.88 1r5oA1 GLU 312 HA 0.18 0.29 1.13 -0.75 4.29 5.14 1r5oA1 GLU 312 HB2 0.15 -0.00 0.01 -0.04 2.09 2.22 1r5oA1 GLU 312 HB3 0.11 0.04 0.00 -0.04 1.99 2.10 1r5oA1 GLU 312 HG2 0.06 0.08 0.05 -0.04 2.34 2.49 1r5oA1 GLU 312 HG3 0.24 -0.04 -0.26 -0.04 2.34 2.24 1r5oA1 THR 313 H 0.13 0.60 0.33 -0.55 8.28 8.79 1r5oA1 THR 313 HA 0.12 0.08 0.55 -0.75 4.39 4.39 1r5oA1 THR 313 HB 0.27 -0.07 -0.01 -0.04 4.32 4.47 1r5oA1 THR 313 HG23 0.15 -0.00 0.05 -0.04 1.22 1.38 1r5oA1 GLU 314 H -0.03 0.13 0.13 -0.55 8.60 8.30 1r5oA1 GLU 314 HA -0.14 0.05 0.24 -0.75 4.29 3.68 1r5oA1 GLU 314 HB2 -0.18 -0.04 0.16 -0.04 2.09 1.99 1r5oA1 GLU 314 HB3 -0.85 0.05 0.09 -0.04 1.99 1.24 1r5oA1 GLU 314 HG2 -0.39 0.05 0.03 -0.04 2.34 1.99 1r5oA1 GLU 314 HG3 -0.15 -0.03 0.07 -0.04 2.34 2.19 1r5oA1 HIS 315 H -0.04 0.01 -0.26 -0.55 8.41 7.57 1r5oA1 HIS 315 HA 0.03 0.24 1.02 -0.75 4.63 5.17 1r5oA1 HIS 315 HB2 0.02 0.15 0.04 -0.04 3.26 3.43 1r5oA1 HIS 315 HB3 0.02 -0.01 0.15 -0.04 3.20 3.32 1r5oA1 HIS 315 HD2 0.05 0.06 -0.08 -0.04 6.97 6.96 1r5oA1 HIS 315 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.70 1r5oA1 ARG 316 H 0.04 0.20 -0.02 -0.55 8.46 8.13 1r5oA1 ARG 316 HA -0.15 0.21 1.02 -0.75 4.34 4.68 1r5oA1 ARG 316 HB2 -0.13 -0.13 -0.09 -0.04 1.90 1.51 1r5oA1 ARG 316 HB3 -1.00 0.03 -0.20 -0.04 1.80 0.59 1r5oA1 ARG 316 HG2 -0.25 0.06 -0.10 -0.04 1.67 1.34 1r5oA1 ARG 316 HG3 -0.05 0.02 -0.45 -0.04 1.67 1.14 1r5oA1 ARG 316 HD2 0.08 -0.03 -0.16 -0.04 3.22 3.06 1r5oA1 ARG 316 HD3 -0.20 -0.01 -0.15 -0.04 3.22 2.82 1r5oA1 ARG 317 H -0.30 0.73 0.17 -0.55 8.46 8.51 1r5oA1 ARG 317 HA -0.15 0.23 1.03 -0.75 4.34 4.69 1r5oA1 ARG 317 HB2 -0.23 -0.03 -0.01 -0.04 1.90 1.60 1r5oA1 ARG 317 HB3 -0.47 -0.00 0.01 -0.04 1.80 1.30 1r5oA1 ARG 317 HG2 -0.61 -0.06 -0.32 -0.04 1.67 0.64 1r5oA1 ARG 317 HG3 -0.40 0.10 -0.08 -0.04 1.67 1.25 1r5oA1 ARG 317 HD2 -0.85 -0.02 -0.07 -0.04 3.22 2.24 1r5oA1 ARG 317 HD3 -1.59 0.02 -0.10 -0.04 3.22 1.51 1r5oA1 PHE 318 H -0.22 0.55 0.15 -0.55 8.34 8.27 1r5oA1 PHE 318 HA -0.26 0.32 0.86 -0.75 4.62 4.78 1r5oA1 PHE 318 HB2 -2.03 -0.11 0.07 -0.04 3.15 1.04 1r5oA1 PHE 318 HB3 -0.57 0.01 -0.10 -0.04 3.06 2.35 1r5oA1 PHE 318 HD2 -0.19 0.01 -0.30 -0.04 7.28 6.76 1r5oA1 PHE 318 HE2 0.05 -0.00 -0.22 -0.04 7.38 7.16 1r5oA1 PHE 318 HZ 0.05 0.30 -0.37 -0.04 7.32 7.25 1r5oA1 SER 319 H -0.15 0.40 0.30 -0.55 8.46 8.47 1r5oA1 SER 319 HA 0.07 0.17 0.72 -0.75 4.49 4.69 1r5oA1 SER 319 HB2 -0.08 0.01 0.10 -0.04 3.95 3.93 1r5oA1 SER 319 HB3 -0.05 0.00 0.17 -0.04 3.93 4.01 1r5oA1 LEU 320 H 0.14 0.52 0.22 -0.55 8.37 8.70 1r5oA1 LEU 320 HA 0.20 0.29 0.99 -0.75 4.35 5.08 1r5oA1 LEU 320 HB2 0.16 -0.06 0.09 -0.04 1.64 1.80 1r5oA1 LEU 320 HB3 0.22 0.02 0.03 -0.04 1.64 1.87 1r5oA1 LEU 320 HG 0.53 0.04 -0.12 -0.04 1.64 2.05 1r5oA1 LEU 320 HD13 0.36 -0.02 -0.19 -0.04 0.93 1.04 1r5oA1 LEU 320 HD23 0.16 -0.04 -0.07 -0.04 0.89 0.90 1r5oA1 LEU 321 H 0.12 0.39 0.28 -0.55 8.37 8.61 1r5oA1 LEU 321 HA 0.07 0.16 0.78 -0.75 4.35 4.60 1r5oA1 LEU 321 HB2 0.06 0.07 -0.07 -0.04 1.64 1.65 1r5oA1 LEU 321 HB3 0.05 -0.04 0.07 -0.04 1.64 1.67 1r5oA1 LEU 321 HG 0.05 -0.01 -0.20 -0.04 1.64 1.45 1r5oA1 LEU 321 HD13 0.03 0.02 -0.39 -0.04 0.93 0.55 1r5oA1 LEU 321 HD23 0.04 -0.02 -0.35 -0.04 0.89 0.53 1r5oA1 ASP 322 H 0.05 0.12 0.07 -0.55 8.40 8.09 1r5oA1 ASP 322 HA 0.06 0.15 0.68 -0.75 4.63 4.77 1r5oA1 ASP 322 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1r5oA1 ASP 322 HB3 0.04 -0.19 0.18 -0.04 2.70 2.69 1r5oA1 ALA 323 H 0.04 0.03 0.10 -0.55 8.40 8.02 1r5oA1 ALA 323 HA 0.04 0.25 0.90 -0.75 4.34 4.77 1r5oA1 ALA 323 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 1r5oA1 PRO 324 HA 0.03 0.18 0.31 -0.51 4.44 4.46 1r5oA1 PRO 324 HB2 0.03 0.06 0.08 -0.04 2.28 2.40 1r5oA1 PRO 324 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1r5oA1 PRO 324 HG2 0.03 0.06 0.07 -0.04 2.03 2.14 1r5oA1 PRO 324 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1r5oA1 PRO 324 HD2 0.03 -0.15 0.22 -0.04 3.68 3.74 1r5oA1 PRO 324 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 1r5oA1 GLY 336 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 1r5oA1 GLY 336 HA3 -0.01 -0.05 0.23 -0.51 4.01 3.67 1r5oA1 ALA 337 H -0.01 0.13 0.06 -0.55 8.40 8.04 1r5oA1 ALA 337 HA -0.01 0.17 0.48 -0.75 4.34 4.23 1r5oA1 ALA 337 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 1r5oA1 SER 338 H 0.00 0.22 -0.97 -0.55 8.46 7.18 1r5oA1 SER 338 HA 0.02 0.11 0.55 -0.75 4.49 4.41 1r5oA1 SER 338 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1r5oA1 SER 338 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1r5oA1 GLN 339 H 0.01 0.69 0.28 -0.55 8.47 8.90 1r5oA1 GLN 339 HA 0.02 0.08 0.65 -0.75 4.36 4.36 1r5oA1 GLN 339 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1r5oA1 GLN 339 HB3 0.01 0.27 0.25 -0.04 2.02 2.51 1r5oA1 GLN 339 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 1r5oA1 GLN 339 HG3 0.02 0.09 -0.26 -0.04 2.39 2.19 1r5oA1 GLN 339 HE21 0.04 0.43 0.08 -0.04 6.97 7.48 1r5oA1 GLN 339 HE22 0.04 0.15 0.03 -0.04 7.69 7.86 1r5oA1 ALA 340 H 0.03 0.18 0.07 -0.55 8.40 8.14 1r5oA1 ALA 340 HA 0.02 0.06 0.41 -0.75 4.34 4.08 1r5oA1 ALA 340 HB3 0.03 0.02 -0.05 -0.04 1.41 1.36 1r5oA1 ASP 341 H 0.03 0.69 0.36 -0.55 8.40 8.94 1r5oA1 ASP 341 HA 0.04 -0.03 0.95 -0.75 4.63 4.83 1r5oA1 ASP 341 HB2 0.03 0.19 0.15 -0.04 2.71 3.04 1r5oA1 ASP 341 HB3 0.02 -0.08 0.15 -0.04 2.70 2.74 1r5oA1 ILE 342 H 0.04 0.24 0.30 -0.55 8.25 8.28 1r5oA1 ILE 342 HA 0.07 0.19 0.67 -0.75 4.18 4.36 1r5oA1 ILE 342 HB 0.03 -0.11 0.12 -0.04 1.89 1.89 1r5oA1 ILE 342 HG12 0.09 0.15 -0.01 -0.04 1.49 1.68 1r5oA1 ILE 342 HG13 0.09 -0.14 -0.70 -0.04 1.21 0.41 1r5oA1 ILE 342 HG23 0.02 0.00 -0.11 -0.04 0.93 0.81 1r5oA1 ILE 342 HD13 0.26 0.00 -0.15 -0.04 0.88 0.95 1r5oA1 GLY 343 H 0.02 0.30 0.14 -0.55 8.43 8.34 1r5oA1 GLY 343 HA2 -0.07 0.26 0.98 -0.51 4.01 4.67 1r5oA1 GLY 343 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1r5oA1 VAL 344 H -0.20 0.70 0.27 -0.55 8.24 8.45 1r5oA1 VAL 344 HA -0.10 0.40 1.07 -0.75 4.13 4.74 1r5oA1 VAL 344 HB -0.40 -0.10 0.13 -0.04 2.12 1.71 1r5oA1 VAL 344 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.62 1r5oA1 VAL 344 HG23 -0.38 0.01 -0.20 -0.04 0.95 0.34 1r5oA1 LEU 345 H -0.09 0.44 0.21 -0.55 8.37 8.38 1r5oA1 LEU 345 HA -0.09 0.28 0.77 -0.75 4.35 4.56 1r5oA1 LEU 345 HB2 -0.07 0.03 0.02 -0.04 1.64 1.57 1r5oA1 LEU 345 HB3 -0.07 -0.01 0.10 -0.04 1.64 1.62 1r5oA1 LEU 345 HG 0.03 -0.08 -0.34 -0.04 1.64 1.21 1r5oA1 LEU 345 HD13 0.00 0.05 -0.08 -0.04 0.93 0.86 1r5oA1 LEU 345 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1r5oA1 VAL 346 H -0.17 0.53 0.39 -0.55 8.24 8.44 1r5oA1 VAL 346 HA -0.00 0.22 0.90 -0.75 4.13 4.50 1r5oA1 VAL 346 HB -0.16 -0.16 0.12 -0.04 2.12 1.88 1r5oA1 VAL 346 HG13 -0.03 -0.05 -0.34 -0.04 0.97 0.52 1r5oA1 VAL 346 HG23 0.10 0.06 -0.15 -0.04 0.95 0.91 1r5oA1 ILE 347 H 0.08 0.73 0.39 -0.55 8.25 8.89 1r5oA1 ILE 347 HA 0.60 0.09 0.95 -0.75 4.18 5.06 1r5oA1 ILE 347 HB 0.23 0.01 -0.02 -0.04 1.89 2.07 1r5oA1 ILE 347 HG12 0.18 -0.08 -0.58 -0.04 1.49 0.97 1r5oA1 ILE 347 HG13 0.21 0.05 -0.19 -0.04 1.21 1.25 1r5oA1 ILE 347 HG23 0.44 0.02 -0.11 -0.04 0.93 1.24 1r5oA1 ILE 347 HD13 0.24 0.01 -0.09 -0.04 0.88 0.99 1r5oA1 SER 348 H 0.31 0.18 0.14 -0.55 8.46 8.54 1r5oA1 SER 348 HA 0.08 0.17 0.90 -0.75 4.49 4.90 1r5oA1 SER 348 HB2 0.10 0.14 0.04 -0.04 3.95 4.19 1r5oA1 SER 348 HB3 0.17 -0.03 0.02 -0.04 3.93 4.05 1r5oA1 ALA 349 H -0.00 0.40 0.17 -0.55 8.40 8.42 1r5oA1 ALA 349 HA -0.16 0.11 0.47 -0.75 4.34 4.01 1r5oA1 ALA 349 HB3 -0.11 0.03 -0.04 -0.04 1.41 1.25 1r5oA1 ARG 350 H -0.00 -0.03 -0.04 -0.55 8.46 7.83 1r5oA1 ARG 350 HA -0.03 0.02 0.34 -0.75 4.34 3.92 1r5oA1 ARG 350 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.95 1r5oA1 ARG 350 HB3 0.02 -0.08 0.01 -0.04 1.80 1.71 1r5oA1 ARG 350 HG2 -0.01 0.07 0.07 -0.04 1.67 1.76 1r5oA1 ARG 350 HG3 -0.03 -0.08 0.07 -0.04 1.67 1.59 1r5oA1 ARG 350 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.06 1r5oA1 ARG 350 HD3 -0.01 0.06 0.03 -0.04 3.22 3.25 1r5oA1 ARG 351 H -0.01 0.12 0.20 -0.55 8.46 8.22 1r5oA1 ARG 351 HA 0.05 0.04 0.47 -0.75 4.34 4.14 1r5oA1 ARG 351 HB2 -0.00 -0.03 0.17 -0.04 1.90 2.00 1r5oA1 ARG 351 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 1r5oA1 ARG 351 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 1r5oA1 ARG 351 HG3 -0.02 0.09 0.17 -0.04 1.67 1.87 1r5oA1 ARG 351 HD2 -0.01 -0.07 0.13 -0.04 3.22 3.22 1r5oA1 ARG 351 HD3 -0.01 -0.02 0.07 -0.04 3.22 3.22 1r5oA1 GLY 352 H 0.05 0.13 0.10 -0.55 8.43 8.16 1r5oA1 GLY 352 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1r5oA1 GLY 352 HA3 0.02 0.22 0.81 -0.51 4.01 4.55 1r5oA1 GLU 353 H 0.04 0.33 -0.34 -0.55 8.60 8.08 1r5oA1 GLU 353 HA 0.01 0.04 0.32 -0.75 4.29 3.91 1r5oA1 GLU 353 HB2 0.06 0.05 -0.00 -0.04 2.09 2.16 1r5oA1 GLU 353 HB3 0.06 -0.04 -0.10 -0.04 1.99 1.87 1r5oA1 GLU 353 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 1r5oA1 GLU 353 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 1r5oA1 PHE 354 H 0.19 0.52 -0.20 -0.55 8.34 8.30 1r5oA1 PHE 354 HA 0.05 0.04 0.41 -0.75 4.62 4.37 1r5oA1 PHE 354 HB2 0.01 0.23 0.14 -0.04 3.15 3.48 1r5oA1 PHE 354 HB3 -0.02 -0.18 0.04 -0.04 3.06 2.86 1r5oA1 PHE 354 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.16 1r5oA1 PHE 354 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.18 1r5oA1 PHE 354 HZ -0.32 0.07 0.03 -0.04 7.32 7.07 1r5oA1 GLU 355 H 0.16 0.04 -0.16 -0.55 8.60 8.08 1r5oA1 GLU 355 HA -0.32 0.08 0.21 -0.75 4.29 3.51 1r5oA1 GLU 355 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1r5oA1 GLU 355 HB3 -0.04 0.06 -0.03 -0.04 1.99 1.94 1r5oA1 GLU 355 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 1r5oA1 GLU 355 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1r5oA1 ALA 356 H -0.02 0.39 -0.52 -0.55 8.40 7.70 1r5oA1 ALA 356 HA -0.03 -0.01 0.39 -0.75 4.34 3.93 1r5oA1 ALA 356 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 1r5oA1 GLY 357 H -0.14 0.60 0.03 -0.55 8.43 8.37 1r5oA1 GLY 357 HA2 -0.21 -0.13 0.35 -0.51 4.01 3.51 1r5oA1 GLY 357 HA3 -0.38 0.03 0.35 -0.51 4.01 3.50 1r5oA1 PHE 358 H -0.01 0.34 -0.67 -0.55 8.34 7.46 1r5oA1 PHE 358 HA -0.38 0.07 0.69 -0.75 4.62 4.25 1r5oA1 PHE 358 HB2 -0.36 0.13 0.04 -0.04 3.15 2.92 1r5oA1 PHE 358 HB3 -0.30 0.01 0.10 -0.04 3.06 2.82 1r5oA1 PHE 358 HD2 -0.96 0.15 -0.06 -0.04 7.28 6.36 1r5oA1 PHE 358 HE2 -0.99 0.01 -0.15 -0.04 7.38 6.22 1r5oA1 PHE 358 HZ -0.24 -0.03 -0.13 -0.04 7.32 6.88 1r5oA1 GLU 359 H -0.05 0.38 -0.19 -0.55 8.60 8.20 1r5oA1 GLU 359 HA 0.03 0.15 0.52 -0.75 4.29 4.23 1r5oA1 GLU 359 HB2 -0.02 0.02 0.31 -0.04 2.09 2.35 1r5oA1 GLU 359 HB3 -0.01 -0.05 0.19 -0.04 1.99 2.08 1r5oA1 GLU 359 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1r5oA1 GLU 359 HG3 -0.01 0.18 0.02 -0.04 2.34 2.49 1r5oA1 ARG 360 H -0.02 0.01 0.19 -0.55 8.46 8.09 1r5oA1 ARG 360 HA -0.01 0.34 0.97 -0.75 4.34 4.89 1r5oA1 ARG 360 HB2 -0.00 0.04 0.01 -0.04 1.90 1.91 1r5oA1 ARG 360 HB3 -0.01 -0.11 0.17 -0.04 1.80 1.80 1r5oA1 ARG 360 HG2 -0.01 0.01 -0.25 -0.04 1.67 1.38 1r5oA1 ARG 360 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 1r5oA1 ARG 360 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 1r5oA1 ARG 360 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 1r5oA1 GLY 361 H -0.02 0.07 0.16 -0.55 8.43 8.09 1r5oA1 GLY 361 HA2 -0.03 0.14 0.47 -0.51 4.01 4.08 1r5oA1 GLY 361 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 1r5oA1 GLY 362 H -0.06 -0.05 -0.84 -0.55 8.43 6.93 1r5oA1 GLY 362 HA2 -0.14 -0.15 0.35 -0.51 4.01 3.56 1r5oA1 GLY 362 HA3 -0.14 0.29 0.14 -0.51 4.01 3.78 1r5oA1 GLN 363 H -0.18 0.08 0.25 -0.55 8.47 8.07 1r5oA1 GLN 363 HA -0.24 0.20 0.62 -0.75 4.36 4.19 1r5oA1 GLN 363 HB2 -0.47 -0.07 0.04 -0.04 2.15 1.61 1r5oA1 GLN 363 HB3 -0.60 0.02 0.10 -0.04 2.02 1.50 1r5oA1 GLN 363 HG2 -0.06 0.09 0.04 -0.04 2.40 2.42 1r5oA1 GLN 363 HG3 -0.06 0.07 0.13 -0.04 2.39 2.49 1r5oA1 GLN 363 HE21 0.19 0.01 0.02 -0.04 6.97 7.15 1r5oA1 GLN 363 HE22 0.13 0.03 0.01 -0.04 7.69 7.83 1r5oA1 THR 364 H -0.34 0.16 -0.13 -0.55 8.28 7.42 1r5oA1 THR 364 HA -0.02 -0.01 0.31 -0.75 4.39 3.91 1r5oA1 THR 364 HB -0.67 0.28 -0.06 -0.04 4.32 3.82 1r5oA1 THR 364 HG23 -0.74 0.01 -0.15 -0.04 1.22 0.31 1r5oA1 ARG 365 H -0.06 0.28 -0.35 -0.55 8.46 7.77 1r5oA1 ARG 365 HA 0.18 0.07 0.47 -0.75 4.34 4.31 1r5oA1 ARG 365 HB2 0.21 0.04 0.05 -0.04 1.90 2.16 1r5oA1 ARG 365 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 1r5oA1 ARG 365 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.59 1r5oA1 ARG 365 HG3 -0.14 0.00 0.03 -0.04 1.67 1.52 1r5oA1 ARG 365 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1r5oA1 ARG 365 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 1r5oA1 GLU 366 H -0.12 0.10 -0.19 -0.55 8.60 7.85 1r5oA1 GLU 366 HA -0.01 0.09 0.49 -0.75 4.29 4.10 1r5oA1 GLU 366 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 1r5oA1 GLU 366 HB3 -0.21 0.00 0.22 -0.04 1.99 1.96 1r5oA1 GLU 366 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.12 1r5oA1 GLU 366 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1r5oA1 HIS 367 H -0.20 0.80 -0.09 -0.55 8.41 8.37 1r5oA1 HIS 367 HA 0.03 0.04 0.36 -0.75 4.63 4.31 1r5oA1 HIS 367 HB2 0.04 0.09 0.02 -0.04 3.26 3.38 1r5oA1 HIS 367 HB3 0.03 -0.04 -0.16 -0.04 3.20 2.99 1r5oA1 HIS 367 HD2 0.27 -0.03 -0.24 -0.04 6.97 6.93 1r5oA1 HIS 367 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 1r5oA1 ALA 368 H 0.12 0.52 -0.14 -0.55 8.40 8.35 1r5oA1 ALA 368 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 1r5oA1 ALA 368 HB3 0.12 0.04 0.06 -0.04 1.41 1.59 1r5oA1 VAL 369 H 0.07 0.45 -0.23 -0.55 8.24 7.99 1r5oA1 VAL 369 HA 0.08 0.05 0.48 -0.75 4.13 3.99 1r5oA1 VAL 369 HB 0.04 0.10 0.15 -0.04 2.12 2.36 1r5oA1 VAL 369 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 1r5oA1 VAL 369 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 1r5oA1 LEU 370 H 0.09 0.58 -0.12 -0.55 8.37 8.37 1r5oA1 LEU 370 HA 0.06 0.01 0.42 -0.75 4.35 4.09 1r5oA1 LEU 370 HB2 0.11 0.04 0.11 -0.04 1.64 1.86 1r5oA1 LEU 370 HB3 0.11 0.09 0.13 -0.04 1.64 1.93 1r5oA1 LEU 370 HG 0.06 0.04 -0.11 -0.04 1.64 1.58 1r5oA1 LEU 370 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1r5oA1 LEU 370 HD23 0.07 -0.04 -0.09 -0.04 0.89 0.78 1r5oA1 ALA 371 H 0.09 0.54 -0.26 -0.55 8.40 8.23 1r5oA1 ALA 371 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 1r5oA1 ALA 371 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 1r5oA1 ARG 372 H 0.21 0.46 0.07 -0.55 8.46 8.65 1r5oA1 ARG 372 HA 0.08 0.03 0.39 -0.75 4.34 4.08 1r5oA1 ARG 372 HB2 0.11 0.06 0.23 -0.04 1.90 2.25 1r5oA1 ARG 372 HB3 0.03 0.01 -0.02 -0.04 1.80 1.78 1r5oA1 ARG 372 HG2 -0.08 0.06 0.08 -0.04 1.67 1.69 1r5oA1 ARG 372 HG3 -0.06 -0.07 0.04 -0.04 1.67 1.55 1r5oA1 ARG 372 HD2 -0.13 -0.03 0.01 -0.04 3.22 3.03 1r5oA1 ARG 372 HD3 -0.16 -0.03 0.07 -0.04 3.22 3.06 1r5oA1 THR 373 H 0.06 0.44 -0.51 -0.55 8.28 7.73 1r5oA1 THR 373 HA 0.03 -0.02 0.46 -0.75 4.39 4.11 1r5oA1 THR 373 HB 0.05 0.23 0.18 -0.04 4.32 4.73 1r5oA1 THR 373 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.16 1r5oA1 GLN 374 H 0.06 0.57 -0.24 -0.55 8.47 8.31 1r5oA1 GLN 374 HA 0.03 0.17 0.84 -0.75 4.36 4.66 1r5oA1 GLN 374 HB2 0.05 -0.02 0.13 -0.04 2.15 2.26 1r5oA1 GLN 374 HB3 0.04 -0.11 0.18 -0.04 2.02 2.08 1r5oA1 GLN 374 HG2 0.04 -0.00 -0.19 -0.04 2.40 2.21 1r5oA1 GLN 374 HG3 0.04 0.11 0.04 -0.04 2.39 2.54 1r5oA1 GLN 374 HE21 0.03 -0.08 0.00 -0.04 6.97 6.88 1r5oA1 GLN 374 HE22 0.03 0.02 0.03 -0.04 7.69 7.73 1r5oA1 GLY 375 H 0.05 0.38 -0.32 -0.55 8.43 7.99 1r5oA1 GLY 375 HA2 0.04 0.04 0.19 -0.51 4.01 3.77 1r5oA1 GLY 375 HA3 0.04 0.07 0.29 -0.51 4.01 3.91 1r5oA1 ILE 376 H 0.08 0.35 -0.40 -0.55 8.25 7.73 1r5oA1 ILE 376 HA 0.10 0.05 0.53 -0.75 4.18 4.11 1r5oA1 ILE 376 HB 0.15 -0.04 -0.06 -0.04 1.89 1.90 1r5oA1 ILE 376 HG12 0.07 0.20 -0.11 -0.04 1.49 1.61 1r5oA1 ILE 376 HG13 0.04 -0.10 -0.04 -0.04 1.21 1.07 1r5oA1 ILE 376 HG23 0.06 -0.05 -0.22 -0.04 0.93 0.68 1r5oA1 ILE 376 HD13 0.04 0.00 -0.29 -0.04 0.88 0.60 1r5oA1 ASN 377 H 0.13 0.26 0.08 -0.55 8.53 8.45 1r5oA1 ASN 377 HA 0.05 0.18 0.73 -0.75 4.76 4.97 1r5oA1 ASN 377 HB2 0.16 0.00 -0.01 -0.04 2.88 3.00 1r5oA1 ASN 377 HB3 0.06 -0.02 0.12 -0.04 2.79 2.92 1r5oA1 ASN 377 HD21 0.04 0.00 -0.10 -0.04 7.03 6.93 1r5oA1 ASN 377 HD22 0.09 -0.01 -0.06 -0.04 7.74 7.72 1r5oA1 HIS 378 H 0.08 0.03 -0.17 -0.55 8.41 7.80 1r5oA1 HIS 378 HA -0.06 0.28 0.36 -0.75 4.63 4.46 1r5oA1 HIS 378 HB2 -0.87 0.10 -0.04 -0.04 3.26 2.41 1r5oA1 HIS 378 HB3 -0.70 0.00 0.09 -0.04 3.20 2.55 1r5oA1 HIS 378 HD2 -0.07 0.07 -0.20 -0.04 6.97 6.73 1r5oA1 HIS 378 HE1 0.23 -0.05 -0.19 -0.04 7.75 7.70 1r5oA1 LEU 379 H -0.10 0.47 0.02 -0.55 8.37 8.22 1r5oA1 LEU 379 HA -0.09 0.12 0.62 -0.75 4.35 4.25 1r5oA1 LEU 379 HB2 -0.40 0.04 0.00 -0.04 1.64 1.24 1r5oA1 LEU 379 HB3 -0.44 0.00 0.11 -0.04 1.64 1.27 1r5oA1 LEU 379 HG -0.22 0.06 -0.35 -0.04 1.64 1.08 1r5oA1 LEU 379 HD13 -0.16 0.01 -0.06 -0.04 0.93 0.68 1r5oA1 LEU 379 HD23 -0.45 -0.02 -0.11 -0.04 0.89 0.27 1r5oA1 VAL 380 H -0.06 0.57 0.41 -0.55 8.24 8.62 1r5oA1 VAL 380 HA -0.10 0.01 0.76 -0.75 4.13 4.04 1r5oA1 VAL 380 HB -0.02 -0.09 0.10 -0.04 2.12 2.07 1r5oA1 VAL 380 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.85 1r5oA1 VAL 380 HG23 0.19 0.02 -0.00 -0.04 0.95 1.12 1r5oA1 VAL 381 H -0.21 0.88 0.32 -0.55 8.24 8.68 1r5oA1 VAL 381 HA -0.06 0.29 1.02 -0.75 4.13 4.63 1r5oA1 VAL 381 HB -0.29 -0.02 0.03 -0.04 2.12 1.80 1r5oA1 VAL 381 HG13 0.13 -0.03 -0.26 -0.04 0.97 0.77 1r5oA1 VAL 381 HG23 -0.23 0.01 -0.22 -0.04 0.95 0.47 1r5oA1 VAL 382 H 0.02 0.66 0.22 -0.55 8.24 8.59 1r5oA1 VAL 382 HA 0.07 0.28 0.75 -0.75 4.13 4.47 1r5oA1 VAL 382 HB 0.04 0.05 0.05 -0.04 2.12 2.22 1r5oA1 VAL 382 HG13 0.04 -0.05 -0.24 -0.04 0.97 0.69 1r5oA1 VAL 382 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 1r5oA1 ILE 383 H 0.15 0.51 0.10 -0.55 8.25 8.45 1r5oA1 ILE 383 HA 0.11 0.11 0.82 -0.75 4.18 4.47 1r5oA1 ILE 383 HB 0.27 -0.04 0.07 -0.04 1.89 2.14 1r5oA1 ILE 383 HG12 0.15 0.02 -0.19 -0.04 1.49 1.42 1r5oA1 ILE 383 HG13 0.21 0.01 -0.23 -0.04 1.21 1.16 1r5oA1 ILE 383 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1r5oA1 ILE 383 HD13 -0.16 0.00 -0.14 -0.04 0.88 0.54 1r5oA1 ASN 384 H 0.05 0.77 0.29 -0.55 8.53 9.09 1r5oA1 ASN 384 HA -0.04 0.13 0.49 -0.75 4.76 4.58 1r5oA1 ASN 384 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 1r5oA1 ASN 384 HB3 0.01 0.13 0.13 -0.04 2.79 3.02 1r5oA1 ASN 384 HD21 0.00 -0.19 0.11 -0.04 7.03 6.91 1r5oA1 ASN 384 HD22 -0.00 0.33 0.16 -0.04 7.74 8.19 1r5oA1 LYS 385 H -0.09 -0.00 0.34 -0.55 8.42 8.12 1r5oA1 LYS 385 HA -0.11 -0.10 0.49 -0.75 4.32 3.84 1r5oA1 LYS 385 HB2 -0.06 -0.00 0.11 -0.04 1.87 1.88 1r5oA1 LYS 385 HB3 -0.08 -0.03 0.25 -0.04 1.79 1.90 1r5oA1 LYS 385 HG2 -0.03 -0.06 0.09 -0.04 1.46 1.42 1r5oA1 LYS 385 HG3 -0.01 0.11 -0.14 -0.04 1.46 1.37 1r5oA1 LYS 385 HD2 -0.00 -0.09 0.04 -0.04 1.69 1.59 1r5oA1 LYS 385 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.65 1r5oA1 LYS 385 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.82 1r5oA1 LYS 385 HE3 0.02 0.17 -0.08 -0.04 2.99 3.05 1r5oA1 MET 386 H -0.43 0.27 0.12 -0.55 8.47 7.88 1r5oA1 MET 386 HA -0.50 0.15 0.55 -0.75 4.52 3.96 1r5oA1 MET 386 HB2 -2.09 0.00 -0.12 -0.04 2.15 -0.10 1r5oA1 MET 386 HB3 -2.08 0.01 0.03 -0.04 2.03 -0.04 1r5oA1 MET 386 HG2 -0.41 0.11 -0.08 -0.04 2.63 2.21 1r5oA1 MET 386 HG3 -0.65 -0.03 -0.05 -0.04 2.56 1.79 1r5oA1 MET 386 HE3 0.09 0.00 -0.08 -0.04 2.10 2.07 1r5oA1 ASP 387 H -0.30 -0.11 -0.19 -0.55 8.40 7.25 1r5oA1 ASP 387 HA -0.10 0.27 0.68 -0.75 4.63 4.72 1r5oA1 ASP 387 HB2 0.07 0.12 0.01 -0.04 2.71 2.87 1r5oA1 ASP 387 HB3 0.11 0.01 0.03 -0.04 2.70 2.80 1r5oA1 GLU 388 H -0.15 -0.04 -0.21 -0.55 8.60 7.66 1r5oA1 GLU 388 HA -0.07 0.12 0.31 -0.75 4.29 3.90 1r5oA1 GLU 388 HB2 -0.10 0.17 0.09 -0.04 2.09 2.21 1r5oA1 GLU 388 HB3 -0.06 -0.12 0.01 -0.04 1.99 1.78 1r5oA1 GLU 388 HG2 -0.09 -0.08 0.11 -0.04 2.34 2.24 1r5oA1 GLU 388 HG3 -0.07 -0.01 0.13 -0.04 2.34 2.35 1r5oA1 PRO 389 HA 0.00 0.17 0.59 -0.51 4.44 4.70 1r5oA1 PRO 389 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 1r5oA1 PRO 389 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1r5oA1 PRO 389 HG2 -0.02 0.06 0.11 -0.04 2.03 2.14 1r5oA1 PRO 389 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1r5oA1 PRO 389 HD2 -0.04 0.05 0.24 -0.04 3.68 3.88 1r5oA1 PRO 389 HD3 -0.04 0.15 0.16 -0.04 3.65 3.88 1r5oA1 SER 390 H -0.03 0.06 -0.20 -0.55 8.46 7.74 1r5oA1 SER 390 HA -0.01 0.19 0.46 -0.75 4.49 4.37 1r5oA1 SER 390 HB2 -0.02 -0.04 0.23 -0.04 3.95 4.09 1r5oA1 SER 390 HB3 -0.02 0.07 0.11 -0.04 3.93 4.06 1r5oA1 VAL 391 H -0.03 0.39 -0.77 -0.55 8.24 7.28 1r5oA1 VAL 391 HA -0.04 0.15 0.87 -0.75 4.13 4.36 1r5oA1 VAL 391 HB -0.15 0.01 -0.09 -0.04 2.12 1.84 1r5oA1 VAL 391 HG13 -0.13 -0.03 -0.04 -0.04 0.97 0.73 1r5oA1 VAL 391 HG23 -0.09 0.04 -0.29 -0.04 0.95 0.57 1r5oA1 GLN 392 H -0.03 0.69 -0.02 -0.55 8.47 8.56 1r5oA1 GLN 392 HA 0.10 0.10 0.29 -0.75 4.36 4.10 1r5oA1 GLN 392 HB2 0.09 0.04 -0.17 -0.04 2.15 2.07 1r5oA1 GLN 392 HB3 0.12 0.01 0.16 -0.04 2.02 2.27 1r5oA1 GLN 392 HG2 0.03 0.08 -0.12 -0.04 2.40 2.34 1r5oA1 GLN 392 HG3 0.04 -0.04 -0.06 -0.04 2.39 2.29 1r5oA1 GLN 392 HE21 0.05 -0.03 0.05 -0.04 6.97 7.01 1r5oA1 GLN 392 HE22 0.07 -0.00 0.06 -0.04 7.69 7.78 1r5oA1 TRP 393 H -0.11 0.07 -0.42 -0.55 7.97 6.96 1r5oA1 TRP 393 HA 0.19 -0.09 0.25 -0.75 4.62 4.20 1r5oA1 TRP 393 HB2 0.09 0.33 0.21 -0.04 3.23 3.82 1r5oA1 TRP 393 HB3 0.11 -0.11 0.26 -0.04 3.23 3.45 1r5oA1 TRP 393 HD1 -0.00 0.04 -0.18 -0.04 7.22 7.03 1r5oA1 TRP 393 HE1 -0.04 -0.11 -0.19 -0.04 10.20 9.82 1r5oA1 TRP 393 HE3 -0.34 -0.00 -0.07 -0.04 7.59 7.13 1r5oA1 TRP 393 HZ2 -0.10 -0.09 -0.19 -0.04 7.44 7.02 1r5oA1 TRP 393 HZ3 -0.47 0.04 -0.16 -0.04 7.13 6.50 1r5oA1 TRP 393 HH2 -0.23 0.09 -0.28 -0.04 7.19 6.73 1r5oA1 SER 394 H 0.18 0.46 0.00 -0.55 8.46 8.55 1r5oA1 SER 394 HA 0.17 0.15 0.52 -0.75 4.49 4.58 1r5oA1 SER 394 HB2 0.06 0.22 0.12 -0.04 3.95 4.31 1r5oA1 SER 394 HB3 0.03 -0.06 0.27 -0.04 3.93 4.13 1r5oA1 GLU 395 H -0.26 0.30 0.26 -0.55 8.60 8.36 1r5oA1 GLU 395 HA -2.06 0.07 0.40 -0.75 4.29 1.94 1r5oA1 GLU 395 HB2 -2.56 0.06 0.16 -0.04 2.09 -0.29 1r5oA1 GLU 395 HB3 -0.69 0.01 0.13 -0.04 1.99 1.40 1r5oA1 GLU 395 HG2 -0.45 0.01 -0.16 -0.04 2.34 1.70 1r5oA1 GLU 395 HG3 -0.80 -0.05 0.11 -0.04 2.34 1.57 1r5oA1 GLU 396 H -0.19 0.02 -0.49 -0.55 8.60 7.39 1r5oA1 GLU 396 HA -0.17 0.20 0.59 -0.75 4.29 4.16 1r5oA1 GLU 396 HB2 -0.10 -0.02 0.03 -0.04 2.09 1.97 1r5oA1 GLU 396 HB3 -0.10 0.06 -0.04 -0.04 1.99 1.87 1r5oA1 GLU 396 HG2 -0.09 0.07 -0.03 -0.04 2.34 2.25 1r5oA1 GLU 396 HG3 -0.16 0.03 -0.13 -0.04 2.34 2.05 1r5oA1 ARG 397 H -0.07 0.08 -0.01 -0.55 8.46 7.91 1r5oA1 ARG 397 HA -0.12 0.09 0.48 -0.75 4.34 4.04 1r5oA1 ARG 397 HB2 -0.05 0.04 0.17 -0.04 1.90 2.02 1r5oA1 ARG 397 HB3 -0.02 0.06 0.19 -0.04 1.80 1.99 1r5oA1 ARG 397 HG2 -0.08 0.07 0.09 -0.04 1.67 1.71 1r5oA1 ARG 397 HG3 -0.13 -0.04 -0.22 -0.04 1.67 1.24 1r5oA1 ARG 397 HD2 -0.21 -0.08 0.15 -0.04 3.22 3.04 1r5oA1 ARG 397 HD3 -0.10 0.01 0.10 -0.04 3.22 3.19 1r5oA1 TYR 398 H 0.06 0.52 -0.19 -0.55 8.29 8.13 1r5oA1 TYR 398 HA -0.09 0.05 0.47 -0.75 4.56 4.24 1r5oA1 TYR 398 HB2 0.25 0.01 -0.00 -0.04 3.06 3.28 1r5oA1 TYR 398 HB3 -0.07 0.06 0.02 -0.04 2.98 2.95 1r5oA1 TYR 398 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 1r5oA1 TYR 398 HE2 0.18 0.00 -0.15 -0.04 6.85 6.84 1r5oA1 LYS 399 H -0.06 0.38 -0.27 -0.55 8.42 7.92 1r5oA1 LYS 399 HA -0.29 -0.01 0.36 -0.75 4.32 3.63 1r5oA1 LYS 399 HB2 -0.08 0.17 0.22 -0.04 1.87 2.13 1r5oA1 LYS 399 HB3 -0.13 0.03 0.15 -0.04 1.79 1.79 1r5oA1 LYS 399 HG2 -0.10 -0.02 0.04 -0.04 1.46 1.35 1r5oA1 LYS 399 HG3 -0.07 -0.04 0.09 -0.04 1.46 1.40 1r5oA1 LYS 399 HD2 -0.10 -0.00 0.01 -0.04 1.69 1.56 1r5oA1 LYS 399 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 1r5oA1 LYS 399 HE2 -0.08 0.07 0.05 -0.04 2.99 2.99 1r5oA1 LYS 399 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1r5oA1 GLU 400 H -0.19 0.22 -0.75 -0.55 8.60 7.33 1r5oA1 GLU 400 HA -0.13 0.07 0.59 -0.75 4.29 4.05 1r5oA1 GLU 400 HB2 -0.13 0.12 0.09 -0.04 2.09 2.13 1r5oA1 GLU 400 HB3 -0.20 0.10 0.16 -0.04 1.99 2.01 1r5oA1 GLU 400 HG2 -0.11 -0.04 -0.13 -0.04 2.34 2.02 1r5oA1 GLU 400 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.23 1r5oA1 CYS 401 H -0.35 0.43 -0.11 -0.55 8.50 7.92 1r5oA1 CYS 401 HA -0.39 0.02 0.40 -0.75 4.58 3.86 1r5oA1 CYS 401 HB2 -0.43 0.12 0.18 -0.04 2.97 2.79 1r5oA1 CYS 401 HB3 -0.48 -0.07 -0.06 -0.04 2.97 2.31 1r5oA1 VAL 402 H -0.45 0.55 -0.04 -0.55 8.24 7.74 1r5oA1 VAL 402 HA -0.52 0.03 0.31 -0.75 4.13 3.20 1r5oA1 VAL 402 HB -0.45 0.03 0.04 -0.04 2.12 1.69 1r5oA1 VAL 402 HG13 -0.98 0.01 -0.21 -0.04 0.97 -0.25 1r5oA1 VAL 402 HG23 -0.77 0.05 -0.06 -0.04 0.95 0.13 1r5oA1 ASP 403 H -0.23 0.34 -0.34 -0.55 8.40 7.63 1r5oA1 ASP 403 HA -0.10 0.01 0.36 -0.75 4.63 4.15 1r5oA1 ASP 403 HB2 -0.10 0.15 0.13 -0.04 2.71 2.84 1r5oA1 ASP 403 HB3 -0.06 -0.04 -0.02 -0.04 2.70 2.55 1r5oA1 LYS 404 H -0.07 0.51 -0.23 -0.55 8.42 8.08 1r5oA1 LYS 404 HA -0.03 -0.00 0.26 -0.75 4.32 3.80 1r5oA1 LYS 404 HB2 -0.05 0.11 0.13 -0.04 1.87 2.02 1r5oA1 LYS 404 HB3 0.06 0.03 0.10 -0.04 1.79 1.93 1r5oA1 LYS 404 HG2 -1.04 -0.04 -0.07 -0.04 1.46 0.27 1r5oA1 LYS 404 HG3 -0.42 -0.01 -0.03 -0.04 1.46 0.96 1r5oA1 LYS 404 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.52 1r5oA1 LYS 404 HD3 -0.28 -0.02 -0.02 -0.04 1.68 1.32 1r5oA1 LYS 404 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1r5oA1 LYS 404 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.87 1r5oA1 LEU 405 H 0.12 0.70 -0.20 -0.55 8.37 8.44 1r5oA1 LEU 405 HA 0.44 -0.03 0.31 -0.75 4.35 4.31 1r5oA1 LEU 405 HB2 0.19 0.15 0.13 -0.04 1.64 2.07 1r5oA1 LEU 405 HB3 0.37 -0.03 -0.11 -0.04 1.64 1.84 1r5oA1 LEU 405 HG 0.62 -0.00 -0.05 -0.04 1.64 2.17 1r5oA1 LEU 405 HD13 0.33 -0.03 -0.16 -0.04 0.93 1.02 1r5oA1 LEU 405 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 1r5oA1 SER 406 H 0.04 0.82 -0.12 -0.55 8.46 8.65 1r5oA1 SER 406 HA 0.25 -0.04 0.29 -0.75 4.49 4.23 1r5oA1 SER 406 HB2 -0.05 0.05 0.04 -0.04 3.95 3.94 1r5oA1 SER 406 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 1r5oA1 MET 407 H 0.08 0.61 0.04 -0.55 8.47 8.66 1r5oA1 MET 407 HA 0.08 -0.03 0.40 -0.75 4.52 4.21 1r5oA1 MET 407 HB2 0.10 0.10 0.13 -0.04 2.15 2.43 1r5oA1 MET 407 HB3 0.08 -0.03 0.01 -0.04 2.03 2.05 1r5oA1 MET 407 HG2 0.03 0.01 0.06 -0.04 2.63 2.70 1r5oA1 MET 407 HG3 0.03 -0.03 0.00 -0.04 2.56 2.52 1r5oA1 MET 407 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1r5oA1 PHE 408 H 0.32 0.47 -0.40 -0.55 8.34 8.17 1r5oA1 PHE 408 HA 0.10 -0.04 0.23 -0.75 4.62 4.15 1r5oA1 PHE 408 HB2 0.28 0.21 0.16 -0.04 3.15 3.76 1r5oA1 PHE 408 HB3 0.23 0.14 0.21 -0.04 3.06 3.60 1r5oA1 PHE 408 HD2 0.12 0.02 -0.09 -0.04 7.28 7.28 1r5oA1 PHE 408 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.20 1r5oA1 PHE 408 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.10 1r5oA1 LEU 409 H 0.31 0.75 0.06 -0.55 8.37 8.94 1r5oA1 LEU 409 HA 0.14 -0.04 0.32 -0.75 4.35 4.02 1r5oA1 LEU 409 HB2 0.19 0.11 0.08 -0.04 1.64 1.98 1r5oA1 LEU 409 HB3 0.15 -0.07 -0.03 -0.04 1.64 1.65 1r5oA1 LEU 409 HG 0.30 0.32 0.07 -0.04 1.64 2.30 1r5oA1 LEU 409 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.78 1r5oA1 LEU 409 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.90 1r5oA1 ARG 410 H 0.13 0.47 -0.07 -0.55 8.46 8.44 1r5oA1 ARG 410 HA 0.08 -0.04 0.15 -0.75 4.34 3.78 1r5oA1 ARG 410 HB2 0.08 0.03 0.13 -0.04 1.90 2.10 1r5oA1 ARG 410 HB3 0.06 0.15 0.08 -0.04 1.80 2.04 1r5oA1 ARG 410 HG2 0.04 -0.09 -0.05 -0.04 1.67 1.52 1r5oA1 ARG 410 HG3 0.02 -0.00 -0.22 -0.04 1.67 1.43 1r5oA1 ARG 410 HD2 0.02 -0.08 -0.22 -0.04 3.22 2.89 1r5oA1 ARG 410 HD3 0.04 -0.05 -0.36 -0.04 3.22 2.80 1r5oA1 ARG 411 H -0.02 0.38 -0.38 -0.55 8.46 7.89 1r5oA1 ARG 411 HA -0.04 0.04 0.48 -0.75 4.34 4.08 1r5oA1 ARG 411 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 1r5oA1 ARG 411 HB3 -0.18 0.13 0.21 -0.04 1.80 1.92 1r5oA1 ARG 411 HG2 -0.11 0.01 -0.16 -0.04 1.67 1.36 1r5oA1 ARG 411 HG3 -0.05 -0.03 0.01 -0.04 1.67 1.56 1r5oA1 ARG 411 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1r5oA1 ARG 411 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 1r5oA1 VAL 412 H -0.24 0.54 0.17 -0.55 8.24 8.16 1r5oA1 VAL 412 HA -0.13 0.09 0.42 -0.75 4.13 3.76 1r5oA1 VAL 412 HB -0.16 -0.01 0.10 -0.04 2.12 2.01 1r5oA1 VAL 412 HG13 -0.52 -0.01 0.04 -0.04 0.97 0.44 1r5oA1 VAL 412 HG23 -0.29 0.05 -0.05 -0.04 0.95 0.61 1r5oA1 ALA 413 H 0.01 0.34 -0.20 -0.55 8.40 8.00 1r5oA1 ALA 413 HA 0.00 0.18 0.76 -0.75 4.34 4.53 1r5oA1 ALA 413 HB3 0.24 -0.01 -0.13 -0.04 1.41 1.47 1r5oA1 GLY 414 H 0.00 0.22 -0.14 -0.55 8.43 7.96 1r5oA1 GLY 414 HA2 -0.03 0.16 0.35 -0.51 4.01 3.98 1r5oA1 GLY 414 HA3 -0.11 0.06 0.33 -0.51 4.01 3.78 1r5oA1 TYR 415 H 0.18 0.16 -0.59 -0.55 8.29 7.49 1r5oA1 TYR 415 HA 0.00 0.10 0.28 -0.75 4.56 4.19 1r5oA1 TYR 415 HB2 0.03 -0.12 -0.18 -0.04 3.06 2.74 1r5oA1 TYR 415 HB3 -0.00 -0.02 -0.27 -0.04 2.98 2.64 1r5oA1 TYR 415 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.96 1r5oA1 TYR 415 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 1r5oA1 ASN 416 H 0.05 0.25 0.16 -0.55 8.53 8.45 1r5oA1 ASN 416 HA 0.08 0.10 0.75 -0.75 4.76 4.93 1r5oA1 ASN 416 HB2 0.04 0.09 0.08 -0.04 2.88 3.04 1r5oA1 ASN 416 HB3 0.04 0.10 0.16 -0.04 2.79 3.04 1r5oA1 ASN 416 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 1r5oA1 ASN 416 HD22 0.04 0.12 -0.01 -0.04 7.74 7.84 1r5oA1 SER 417 H 0.10 0.22 0.07 -0.55 8.46 8.31 1r5oA1 SER 417 HA 0.09 0.05 -0.05 -0.75 4.49 3.83 1r5oA1 SER 417 HB2 0.16 -0.01 0.03 -0.04 3.95 4.09 1r5oA1 SER 417 HB3 0.33 0.03 0.03 -0.04 3.93 4.27 1r5oA1 LYS 418 H 0.08 0.06 -0.30 -0.55 8.42 7.70 1r5oA1 LYS 418 HA 0.09 0.17 0.73 -0.75 4.32 4.56 1r5oA1 LYS 418 HB2 0.06 -0.05 0.05 -0.04 1.87 1.89 1r5oA1 LYS 418 HB3 0.06 0.03 -0.04 -0.04 1.79 1.80 1r5oA1 LYS 418 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 1r5oA1 LYS 418 HG3 0.06 0.03 0.07 -0.04 1.46 1.58 1r5oA1 LYS 418 HD2 0.08 0.06 0.10 -0.04 1.69 1.88 1r5oA1 LYS 418 HD3 0.06 -0.04 0.00 -0.04 1.68 1.66 1r5oA1 LYS 418 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 1r5oA1 LYS 418 HE3 0.06 0.01 0.04 -0.04 2.99 3.05 1r5oA1 THR 419 H 0.07 0.27 -0.17 -0.55 8.28 7.90 1r5oA1 THR 419 HA 0.10 0.16 0.65 -0.75 4.39 4.55 1r5oA1 THR 419 HB 0.09 0.02 0.18 -0.04 4.32 4.57 1r5oA1 THR 419 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.98 1r5oA1 ASP 420 H 0.02 -0.00 0.02 -0.55 8.40 7.89 1r5oA1 ASP 420 HA 0.03 0.23 0.67 -0.75 4.63 4.80 1r5oA1 ASP 420 HB2 0.12 -0.04 -0.17 -0.04 2.71 2.58 1r5oA1 ASP 420 HB3 0.17 -0.01 0.08 -0.04 2.70 2.90 1r5oA1 VAL 421 H -0.12 0.14 -0.01 -0.55 8.24 7.70 1r5oA1 VAL 421 HA -0.40 0.47 0.81 -0.75 4.13 4.25 1r5oA1 VAL 421 HB -0.14 -0.09 -0.07 -0.04 2.12 1.78 1r5oA1 VAL 421 HG13 -0.81 -0.01 -0.33 -0.04 0.97 -0.22 1r5oA1 VAL 421 HG23 -0.15 -0.02 -0.36 -0.04 0.95 0.38 1r5oA1 LYS 422 H -0.34 0.44 0.22 -0.55 8.42 8.19 1r5oA1 LYS 422 HA -0.11 0.14 0.83 -0.75 4.32 4.43 1r5oA1 LYS 422 HB2 0.03 0.02 -0.06 -0.04 1.87 1.81 1r5oA1 LYS 422 HB3 -0.09 -0.07 0.11 -0.04 1.79 1.70 1r5oA1 LYS 422 HG2 -1.29 -0.02 -0.08 -0.04 1.46 0.02 1r5oA1 LYS 422 HG3 -0.35 0.04 -0.29 -0.04 1.46 0.82 1r5oA1 LYS 422 HD2 -0.07 -0.03 0.12 -0.04 1.69 1.67 1r5oA1 LYS 422 HD3 -0.09 -0.01 -0.00 -0.04 1.68 1.54 1r5oA1 LYS 422 HE2 -0.47 -0.03 -0.02 -0.04 2.99 2.43 1r5oA1 LYS 422 HE3 -0.21 0.06 -0.00 -0.04 2.99 2.80 1r5oA1 TYR 423 H 0.10 0.18 0.19 -0.55 8.29 8.21 1r5oA1 TYR 423 HA 0.04 0.26 0.85 -0.75 4.56 4.95 1r5oA1 TYR 423 HB2 0.10 0.01 0.09 -0.04 3.06 3.21 1r5oA1 TYR 423 HB3 0.10 -0.07 -0.03 -0.04 2.98 2.94 1r5oA1 TYR 423 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 1r5oA1 TYR 423 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.73 1r5oA1 MET 424 H 0.24 0.20 0.18 -0.55 8.47 8.55 1r5oA1 MET 424 HA 0.23 0.12 0.59 -0.75 4.52 4.70 1r5oA1 MET 424 HB2 0.01 0.02 -0.43 -0.04 2.15 1.71 1r5oA1 MET 424 HB3 0.03 -0.12 -0.10 -0.04 2.03 1.80 1r5oA1 MET 424 HG2 -0.04 0.04 -0.05 -0.04 2.63 2.54 1r5oA1 MET 424 HG3 0.18 0.04 0.09 -0.04 2.56 2.82 1r5oA1 MET 424 HE3 -0.28 -0.01 -0.13 -0.04 2.10 1.63 1r5oA1 PRO 425 HA 0.08 0.20 0.64 -0.51 4.44 4.86 1r5oA1 PRO 425 HB2 -0.05 -0.00 -0.04 -0.04 2.28 2.15 1r5oA1 PRO 425 HB3 -0.41 -0.01 0.06 -0.04 2.02 1.62 1r5oA1 PRO 425 HG2 -0.63 0.04 0.07 -0.04 2.03 1.47 1r5oA1 PRO 425 HG3 -0.57 0.02 0.04 -0.04 2.03 1.47 1r5oA1 PRO 425 HD2 -0.44 0.18 0.18 -0.04 3.68 3.55 1r5oA1 PRO 425 HD3 0.02 0.12 0.10 -0.04 3.65 3.85 1r5oA1 VAL 426 H -0.08 0.49 0.26 -0.55 8.24 8.36 1r5oA1 VAL 426 HA 0.09 0.29 0.65 -0.75 4.13 4.42 1r5oA1 VAL 426 HB 0.02 -0.09 -0.17 -0.04 2.12 1.84 1r5oA1 VAL 426 HG13 -0.00 0.09 -0.48 -0.04 0.97 0.54 1r5oA1 VAL 426 HG23 0.00 -0.05 -0.38 -0.04 0.95 0.49 1r5oA1 SER 427 H 0.07 0.47 -0.01 -0.55 8.46 8.43 1r5oA1 SER 427 HA -0.05 -0.11 0.97 -0.75 4.49 4.55 1r5oA1 SER 427 HB2 -0.02 0.04 -0.04 -0.04 3.95 3.89 1r5oA1 SER 427 HB3 0.18 0.08 0.18 -0.04 3.93 4.33 1r5oA1 ALA 428 H 0.01 0.13 0.09 -0.55 8.40 8.09 1r5oA1 ALA 428 HA 0.00 0.16 0.22 -0.75 4.34 3.97 1r5oA1 ALA 428 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.36 1r5oA1 TYR 429 H 0.14 -0.08 -0.17 -0.55 8.29 7.63 1r5oA1 TYR 429 HA -0.01 0.18 0.38 -0.75 4.56 4.36 1r5oA1 TYR 429 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 1r5oA1 TYR 429 HB3 -0.01 -0.14 0.10 -0.04 2.98 2.89 1r5oA1 TYR 429 HD2 -0.00 -0.04 -0.08 -0.04 7.15 6.99 1r5oA1 TYR 429 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.80 1r5oA1 THR 430 H 0.17 -0.10 -0.08 -0.55 8.28 7.72 1r5oA1 THR 430 HA -0.03 0.21 0.50 -0.75 4.39 4.32 1r5oA1 THR 430 HB 0.10 0.11 0.10 -0.04 4.32 4.59 1r5oA1 THR 430 HG23 0.23 -0.02 0.01 -0.04 1.22 1.41 1r5oA1 GLY 431 H 0.03 0.17 -0.49 -0.55 8.43 7.59 1r5oA1 GLY 431 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 1r5oA1 GLY 431 HA3 0.00 0.14 0.45 -0.51 4.01 4.09 1r5oA1 GLN 432 H 0.10 0.10 -0.11 -0.55 8.47 8.01 1r5oA1 GLN 432 HA 0.03 0.18 0.56 -0.75 4.36 4.37 1r5oA1 GLN 432 HB2 0.34 -0.13 0.08 -0.04 2.15 2.40 1r5oA1 GLN 432 HB3 0.09 0.06 -0.02 -0.04 2.02 2.10 1r5oA1 GLN 432 HG2 0.04 0.13 -0.17 -0.04 2.40 2.36 1r5oA1 GLN 432 HG3 0.12 -0.08 -0.17 -0.04 2.39 2.22 1r5oA1 GLN 432 HE21 0.16 0.08 -0.04 -0.04 6.97 7.13 1r5oA1 GLN 432 HE22 0.33 -0.14 -0.05 -0.04 7.69 7.80 1r5oA1 ASN 433 H -0.01 0.40 0.23 -0.55 8.53 8.60 1r5oA1 ASN 433 HA -0.03 0.15 0.19 -0.75 4.76 4.31 1r5oA1 ASN 433 HB2 0.05 0.00 -0.15 -0.04 2.88 2.75 1r5oA1 ASN 433 HB3 -0.01 0.05 0.25 -0.04 2.79 3.03 1r5oA1 ASN 433 HD21 -0.77 0.06 -0.08 -0.04 7.03 6.20 1r5oA1 ASN 433 HD22 -0.34 -0.02 -0.05 -0.04 7.74 7.29 1r5oA1 VAL 434 H 0.00 0.23 -0.40 -0.55 8.24 7.52 1r5oA1 VAL 434 HA -0.01 0.09 0.59 -0.75 4.13 4.05 1r5oA1 VAL 434 HB -0.02 -0.08 -0.17 -0.04 2.12 1.81 1r5oA1 VAL 434 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1r5oA1 VAL 434 HG23 -0.07 0.04 -0.17 -0.04 0.95 0.71 1r5oA1 LYS 435 H -0.03 0.14 0.06 -0.55 8.42 8.04 1r5oA1 LYS 435 HA -0.01 0.15 0.92 -0.75 4.32 4.62 1r5oA1 LYS 435 HB2 -0.07 0.03 0.02 -0.04 1.87 1.82 1r5oA1 LYS 435 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.81 1r5oA1 LYS 435 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1r5oA1 LYS 435 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1r5oA1 LYS 435 HD2 -0.09 0.21 0.00 -0.04 1.69 1.77 1r5oA1 LYS 435 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.53 1r5oA1 LYS 435 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1r5oA1 LYS 435 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1r5oA1 ASP 436 H -0.02 0.10 0.10 -0.55 8.40 8.04 1r5oA1 ASP 436 HA -0.00 0.22 0.95 -0.75 4.63 5.04 1r5oA1 ASP 436 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.63 1r5oA1 ASP 436 HB3 -0.02 0.09 0.03 -0.04 2.70 2.76 1r5oA1 ARG 437 H 0.01 0.15 0.08 -0.55 8.46 8.15 1r5oA1 ARG 437 HA 0.01 -0.04 0.20 -0.75 4.34 3.76 1r5oA1 ARG 437 HB2 0.06 0.19 -0.08 -0.04 1.90 2.03 1r5oA1 ARG 437 HB3 0.08 -0.08 0.03 -0.04 1.80 1.79 1r5oA1 ARG 437 HG2 0.01 -0.11 0.10 -0.04 1.67 1.63 1r5oA1 ARG 437 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.56 1r5oA1 ARG 437 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1r5oA1 ARG 437 HD3 -0.01 0.13 -0.05 -0.04 3.22 3.25 1r5oA1 VAL 438 H -0.13 0.04 0.09 -0.55 8.24 7.69 1r5oA1 VAL 438 HA -0.17 -0.07 0.39 -0.75 4.13 3.52 1r5oA1 VAL 438 HB -0.61 0.03 -0.10 -0.04 2.12 1.40 1r5oA1 VAL 438 HG13 -0.43 -0.03 -0.19 -0.04 0.97 0.28 1r5oA1 VAL 438 HG23 -0.54 0.03 -0.10 -0.04 0.95 0.30 1r5oA1 ASP 439 H -0.17 0.01 0.16 -0.55 8.40 7.85 1r5oA1 ASP 439 HA -0.11 0.19 0.55 -0.75 4.63 4.50 1r5oA1 ASP 439 HB2 -0.08 0.10 0.11 -0.04 2.71 2.79 1r5oA1 ASP 439 HB3 -0.11 -0.06 0.16 -0.04 2.70 2.65 1r5oA1 SER 440 H -0.11 0.18 0.13 -0.55 8.46 8.11 1r5oA1 SER 440 HA -0.19 0.35 0.06 -0.75 4.49 3.95 1r5oA1 SER 440 HB2 -0.07 -0.09 0.09 -0.04 3.95 3.84 1r5oA1 SER 440 HB3 -0.07 0.01 -0.06 -0.04 3.93 3.76 1r5oA1 SER 441 H -0.11 -0.02 -0.46 -0.55 8.46 7.32 1r5oA1 SER 441 HA -0.07 0.06 0.38 -0.75 4.49 4.10 1r5oA1 SER 441 HB2 -0.06 -0.01 0.03 -0.04 3.95 3.87 1r5oA1 SER 441 HB3 -0.10 -0.08 0.00 -0.04 3.93 3.72 1r5oA1 VAL 442 H -0.23 0.30 -0.11 -0.55 8.24 7.65 1r5oA1 VAL 442 HA -0.17 0.07 0.43 -0.75 4.13 3.70 1r5oA1 VAL 442 HB -0.54 -0.01 0.01 -0.04 2.12 1.54 1r5oA1 VAL 442 HG13 -0.51 -0.02 -0.13 -0.04 0.97 0.28 1r5oA1 VAL 442 HG23 -0.14 -0.02 0.02 -0.04 0.95 0.76 1r5oA1 CYS 443 H -0.52 0.28 -0.26 -0.55 8.50 7.45 1r5oA1 CYS 443 HA -0.46 0.22 0.66 -0.75 4.58 4.25 1r5oA1 CYS 443 HB2 -1.55 0.02 -0.10 -0.04 2.97 1.30 1r5oA1 CYS 443 HB3 -1.13 -0.03 -0.00 -0.04 2.97 1.78 1r5oA1 PRO 444 HA -0.12 0.08 0.61 -0.51 4.44 4.49 1r5oA1 PRO 444 HB2 0.10 -0.04 -0.01 -0.04 2.28 2.29 1r5oA1 PRO 444 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 1r5oA1 PRO 444 HG2 0.07 -0.04 0.06 -0.04 2.03 2.08 1r5oA1 PRO 444 HG3 -0.04 0.22 0.04 -0.04 2.03 2.21 1r5oA1 PRO 444 HD2 0.11 -0.03 0.18 -0.04 3.68 3.90 1r5oA1 PRO 444 HD3 -0.10 0.26 -0.11 -0.04 3.65 3.66 1r5oA1 TRP 445 H -0.45 0.01 -0.14 -0.55 7.97 6.85 1r5oA1 TRP 445 HA -0.00 0.14 0.28 -0.75 4.62 4.29 1r5oA1 TRP 445 HB2 0.04 -0.00 -0.06 -0.04 3.23 3.17 1r5oA1 TRP 445 HB3 0.02 0.00 0.05 -0.04 3.23 3.26 1r5oA1 TRP 445 HD1 0.02 0.04 0.10 -0.04 7.22 7.33 1r5oA1 TRP 445 HE1 0.10 0.27 0.19 -0.04 10.20 10.71 1r5oA1 TRP 445 HE3 0.07 0.05 -0.14 -0.04 7.59 7.53 1r5oA1 TRP 445 HZ2 0.26 0.14 -0.53 -0.04 7.44 7.27 1r5oA1 TRP 445 HZ3 -0.42 -0.01 -0.04 -0.04 7.13 6.62 1r5oA1 TRP 445 HH2 -0.08 -0.06 -0.15 -0.04 7.19 6.85 1r5oA1 TYR 446 H -0.63 -0.02 -0.12 -0.55 8.29 6.98 1r5oA1 TYR 446 HA 0.03 -0.05 0.37 -0.75 4.56 4.16 1r5oA1 TYR 446 HB2 -0.66 -0.07 0.05 -0.04 3.06 2.33 1r5oA1 TYR 446 HB3 -0.45 0.09 -0.05 -0.04 2.98 2.53 1r5oA1 TYR 446 HD2 -0.11 0.01 -0.12 -0.04 7.15 6.89 1r5oA1 TYR 446 HE2 0.00 0.07 -0.26 -0.04 6.85 6.62 1r5oA1 GLN 447 H -0.69 -0.09 0.24 -0.55 8.47 7.38 1r5oA1 GLN 447 HA -0.21 0.26 0.95 -0.75 4.36 4.61 1r5oA1 GLN 447 HB2 -0.12 -0.03 0.03 -0.04 2.15 1.98 1r5oA1 GLN 447 HB3 -0.09 0.06 0.05 -0.04 2.02 2.00 1r5oA1 GLN 447 HG2 -0.05 0.17 0.06 -0.04 2.40 2.54 1r5oA1 GLN 447 HG3 -0.12 -0.08 0.07 -0.04 2.39 2.22 1r5oA1 GLN 447 HE21 0.02 -0.02 0.00 -0.04 6.97 6.92 1r5oA1 GLN 447 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1r5oA1 GLY 448 H -1.34 -0.14 0.13 -0.55 8.43 6.53 1r5oA1 GLY 448 HA2 -0.17 0.10 0.49 -0.51 4.01 3.92 1r5oA1 GLY 448 HA3 -0.29 0.04 0.41 -0.51 4.01 3.66 1r5oA1 PRO 449 HA 0.11 0.12 0.72 -0.51 4.44 4.87 1r5oA1 PRO 449 HB2 0.15 -0.05 -0.03 -0.04 2.28 2.31 1r5oA1 PRO 449 HB3 0.11 0.05 0.02 -0.04 2.02 2.15 1r5oA1 PRO 449 HG2 0.20 0.09 -0.02 -0.04 2.03 2.26 1r5oA1 PRO 449 HG3 0.19 0.06 -0.01 -0.04 2.03 2.22 1r5oA1 PRO 449 HD2 0.13 0.09 0.19 -0.04 3.68 4.06 1r5oA1 PRO 449 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 1r5oA1 SER 450 H 0.09 0.05 0.06 -0.55 8.46 8.12 1r5oA1 SER 450 HA 0.05 0.15 0.28 -0.75 4.49 4.22 1r5oA1 SER 450 HB2 0.02 -0.05 -0.82 -0.04 3.95 3.06 1r5oA1 SER 450 HB3 0.04 -0.11 -0.42 -0.04 3.93 3.39 1r5oA1 LEU 451 H 0.03 0.46 0.22 -0.55 8.37 8.54 1r5oA1 LEU 451 HA 0.10 0.12 0.44 -0.75 4.35 4.26 1r5oA1 LEU 451 HB2 0.03 0.01 0.02 -0.04 1.64 1.65 1r5oA1 LEU 451 HB3 0.01 0.01 0.19 -0.04 1.64 1.81 1r5oA1 LEU 451 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 1r5oA1 LEU 451 HD13 0.09 0.00 -0.06 -0.04 0.93 0.92 1r5oA1 LEU 451 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 1r5oA1 LEU 452 H 0.03 0.57 0.10 -0.55 8.37 8.52 1r5oA1 LEU 452 HA 0.02 0.08 0.34 -0.75 4.35 4.04 1r5oA1 LEU 452 HB2 0.02 0.02 0.16 -0.04 1.64 1.80 1r5oA1 LEU 452 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 1r5oA1 LEU 452 HG -0.06 -0.06 -0.04 -0.04 1.64 1.44 1r5oA1 LEU 452 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1r5oA1 LEU 452 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.65 1r5oA1 GLU 453 H 0.08 0.05 -0.33 -0.55 8.60 7.85 1r5oA1 GLU 453 HA 0.10 0.06 0.35 -0.75 4.29 4.05 1r5oA1 GLU 453 HB2 0.11 -0.11 0.01 -0.04 2.09 2.06 1r5oA1 GLU 453 HB3 0.13 0.09 -0.11 -0.04 1.99 2.05 1r5oA1 GLU 453 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1r5oA1 GLU 453 HG3 0.07 0.03 0.05 -0.04 2.34 2.45 1r5oA1 TYR 454 H 0.24 0.37 -0.48 -0.55 8.29 7.87 1r5oA1 TYR 454 HA 0.08 0.03 0.23 -0.75 4.56 4.14 1r5oA1 TYR 454 HB2 0.09 0.06 0.02 -0.04 3.06 3.20 1r5oA1 TYR 454 HB3 0.07 0.11 0.09 -0.04 2.98 3.21 1r5oA1 TYR 454 HD2 0.08 0.00 -0.09 -0.04 7.15 7.10 1r5oA1 TYR 454 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.83 1r5oA1 LEU 455 H 0.17 0.58 -0.08 -0.55 8.37 8.49 1r5oA1 LEU 455 HA -0.04 0.00 0.29 -0.75 4.35 3.86 1r5oA1 LEU 455 HB2 0.00 0.10 0.08 -0.04 1.64 1.78 1r5oA1 LEU 455 HB3 -0.20 0.01 -0.16 -0.04 1.64 1.25 1r5oA1 LEU 455 HG -0.06 0.01 -0.06 -0.04 1.64 1.50 1r5oA1 LEU 455 HD13 0.13 0.00 -0.08 -0.04 0.93 0.93 1r5oA1 LEU 455 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.49 1r5oA1 ASP 456 H 0.12 0.43 -0.68 -0.55 8.40 7.73 1r5oA1 ASP 456 HA 0.34 0.05 0.35 -0.75 4.63 4.61 1r5oA1 ASP 456 HB2 0.20 -0.02 0.03 -0.04 2.71 2.89 1r5oA1 ASP 456 HB3 0.15 0.13 0.08 -0.04 2.70 3.02 1r5oA1 SER 457 H -0.00 0.34 -0.37 -0.55 8.46 7.88 1r5oA1 SER 457 HA 0.02 0.16 0.77 -0.75 4.49 4.68 1r5oA1 SER 457 HB2 0.02 -0.06 0.07 -0.04 3.95 3.93 1r5oA1 SER 457 HB3 0.08 -0.03 -0.34 -0.04 3.93 3.61 1r5oA1 MET 458 H -0.20 0.23 0.05 -0.55 8.47 8.00 1r5oA1 MET 458 HA -0.13 0.06 0.57 -0.75 4.52 4.26 1r5oA1 MET 458 HB2 -0.87 0.09 0.02 -0.04 2.15 1.35 1r5oA1 MET 458 HB3 -0.30 0.03 -0.13 -0.04 2.03 1.60 1r5oA1 MET 458 HG2 -0.08 0.02 0.01 -0.04 2.63 2.55 1r5oA1 MET 458 HG3 -0.11 -0.01 -0.05 -0.04 2.56 2.36 1r5oA1 MET 458 HE3 0.11 0.02 -0.04 -0.04 2.10 2.14 1r5oA1 THR 459 H -0.06 0.06 0.14 -0.55 8.28 7.86 1r5oA1 THR 459 HA -0.06 0.15 0.32 -0.75 4.39 4.04 1r5oA1 THR 459 HB -0.05 0.14 0.04 -0.04 4.32 4.41 1r5oA1 THR 459 HG23 -0.04 0.01 0.02 -0.04 1.22 1.18 1r5oA1 HIS 460 H -0.04 0.01 -0.10 -0.55 8.41 7.73 1r5oA1 HIS 460 HA -0.08 0.05 0.25 -0.75 4.63 4.10 1r5oA1 HIS 460 HB2 -0.22 -0.04 0.06 -0.04 3.26 3.02 1r5oA1 HIS 460 HB3 -0.50 -0.00 0.13 -0.04 3.20 2.78 1r5oA1 HIS 460 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 1r5oA1 HIS 460 HE1 0.06 -0.04 -0.14 -0.04 7.75 7.59 1r5oA1 LEU 461 H -0.07 0.40 0.38 -0.55 8.37 8.54 1r5oA1 LEU 461 HA 0.08 0.40 0.97 -0.75 4.35 5.04 1r5oA1 LEU 461 HB2 -0.04 -0.05 0.22 -0.04 1.64 1.73 1r5oA1 LEU 461 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.57 1r5oA1 LEU 461 HG -0.03 0.18 -0.19 -0.04 1.64 1.56 1r5oA1 LEU 461 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 1r5oA1 LEU 461 HD23 0.03 0.02 -0.16 -0.04 0.89 0.75 1r5oA1 GLU 462 H 0.11 0.45 0.27 -0.55 8.60 8.87 1r5oA1 GLU 462 HA 0.05 -0.00 0.15 -0.75 4.29 3.73 1r5oA1 GLU 462 HB2 0.06 0.15 0.28 -0.04 2.09 2.53 1r5oA1 GLU 462 HB3 0.07 0.06 0.04 -0.04 1.99 2.12 1r5oA1 GLU 462 HG2 0.14 0.07 0.01 -0.04 2.34 2.51 1r5oA1 GLU 462 HG3 0.10 0.11 -0.12 -0.04 2.34 2.39 1r5oA1 ARG 463 H 0.01 0.14 -0.01 -0.55 8.46 8.05 1r5oA1 ARG 463 HA -0.00 0.07 0.35 -0.75 4.34 4.00 1r5oA1 ARG 463 HB2 -0.03 -0.07 0.08 -0.04 1.90 1.84 1r5oA1 ARG 463 HB3 -0.05 0.04 -0.03 -0.04 1.80 1.72 1r5oA1 ARG 463 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 1r5oA1 ARG 463 HG3 -0.00 0.07 -0.09 -0.04 1.67 1.60 1r5oA1 ARG 463 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.94 1r5oA1 ARG 463 HD3 -0.02 0.22 -0.09 -0.04 3.22 3.29 1r5oA1 LYS 464 H -0.04 0.16 -0.24 -0.55 8.42 7.74 1r5oA1 LYS 464 HA -0.00 0.05 0.53 -0.75 4.32 4.15 1r5oA1 LYS 464 HB2 -0.06 -0.03 0.16 -0.04 1.87 1.90 1r5oA1 LYS 464 HB3 -0.06 0.08 0.20 -0.04 1.79 1.97 1r5oA1 LYS 464 HG2 -0.02 -0.11 -0.02 -0.04 1.46 1.27 1r5oA1 LYS 464 HG3 0.01 0.01 0.18 -0.04 1.46 1.62 1r5oA1 LYS 464 HD2 -0.06 0.03 0.03 -0.04 1.69 1.64 1r5oA1 LYS 464 HD3 -0.05 0.08 0.02 -0.04 1.68 1.69 1r5oA1 LYS 464 HE2 -0.05 -0.00 0.10 -0.04 2.99 2.99 1r5oA1 LYS 464 HE3 -0.08 -0.02 0.08 -0.04 2.99 2.93 1r5oA1 VAL 465 H -0.09 0.58 0.06 -0.55 8.24 8.23 1r5oA1 VAL 465 HA -0.09 -0.03 0.42 -0.75 4.13 3.68 1r5oA1 VAL 465 HB -0.18 0.09 -0.02 -0.04 2.12 1.97 1r5oA1 VAL 465 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.59 1r5oA1 VAL 465 HG23 -0.62 -0.00 -0.07 -0.04 0.95 0.22 1r5oA1 ASN 466 H -0.02 0.52 -0.33 -0.55 8.53 8.15 1r5oA1 ASN 466 HA 0.00 0.05 0.72 -0.75 4.76 4.77 1r5oA1 ASN 466 HB2 0.01 0.14 0.04 -0.04 2.88 3.03 1r5oA1 ASN 466 HB3 0.01 -0.06 -0.04 -0.04 2.79 2.66 1r5oA1 ASN 466 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1r5oA1 ASN 466 HD22 0.01 0.00 0.09 -0.04 7.74 7.80 1r5oA1 ALA 467 H 0.02 0.24 -0.04 -0.55 8.40 8.08 1r5oA1 ALA 467 HA 0.06 0.00 0.42 -0.75 4.34 4.06 1r5oA1 ALA 467 HB3 0.15 0.01 0.19 -0.04 1.41 1.71 1r5oA1 PRO 468 HA 0.04 -0.02 0.60 -0.51 4.44 4.54 1r5oA1 PRO 468 HB2 -0.05 0.05 0.03 -0.04 2.28 2.27 1r5oA1 PRO 468 HB3 -0.00 -0.07 0.17 -0.04 2.02 2.08 1r5oA1 PRO 468 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 1r5oA1 PRO 468 HG3 0.02 -0.02 0.12 -0.04 2.03 2.11 1r5oA1 PRO 468 HD2 0.12 0.08 0.20 -0.04 3.68 4.03 1r5oA1 PRO 468 HD3 0.06 0.13 0.21 -0.04 3.65 4.02 1r5oA1 PHE 469 H 0.14 -0.01 0.18 -0.55 8.34 8.09 1r5oA1 PHE 469 HA -0.06 0.31 0.10 -0.75 4.62 4.21 1r5oA1 PHE 469 HB2 -0.04 0.19 0.14 -0.04 3.15 3.40 1r5oA1 PHE 469 HB3 -0.05 -0.18 0.04 -0.04 3.06 2.83 1r5oA1 PHE 469 HD2 -0.05 0.04 -0.35 -0.04 7.28 6.89 1r5oA1 PHE 469 HE2 -0.04 -0.02 -0.28 -0.04 7.38 7.00 1r5oA1 PHE 469 HZ -0.04 -0.02 -0.21 -0.04 7.32 7.01 1r5oA1 ILE 470 H -0.63 0.38 0.09 -0.55 8.25 7.54 1r5oA1 ILE 470 HA -0.53 0.31 0.75 -0.75 4.18 3.96 1r5oA1 ILE 470 HB -0.34 -0.09 0.08 -0.04 1.89 1.50 1r5oA1 ILE 470 HG12 -0.31 -0.08 -0.05 -0.04 1.49 1.01 1r5oA1 ILE 470 HG13 -0.29 0.22 -0.89 -0.04 1.21 0.22 1r5oA1 ILE 470 HG23 -0.32 -0.02 -0.15 -0.04 0.93 0.39 1r5oA1 ILE 470 HD13 -0.64 -0.02 -0.12 -0.04 0.88 0.06 1r5oA1 MET 471 H -0.57 0.66 0.06 -0.55 8.47 8.07 1r5oA1 MET 471 HA -0.24 0.19 0.75 -0.75 4.52 4.47 1r5oA1 MET 471 HB2 -0.24 -0.02 -0.21 -0.04 2.15 1.64 1r5oA1 MET 471 HB3 -0.14 -0.05 -0.00 -0.04 2.03 1.79 1r5oA1 MET 471 HG2 -0.03 0.13 -0.57 -0.04 2.63 2.13 1r5oA1 MET 471 HG3 0.00 -0.01 -0.52 -0.04 2.56 1.99 1r5oA1 MET 471 HE3 0.04 0.01 -0.29 -0.04 2.10 1.82 1r5oA1 PRO 472 HA 0.02 0.11 0.72 -0.51 4.44 4.79 1r5oA1 PRO 472 HB2 0.09 -0.02 0.09 -0.04 2.28 2.40 1r5oA1 PRO 472 HB3 0.33 -0.02 0.05 -0.04 2.02 2.34 1r5oA1 PRO 472 HG2 -0.04 0.02 0.03 -0.04 2.03 2.00 1r5oA1 PRO 472 HG3 -0.29 0.05 -0.01 -0.04 2.03 1.74 1r5oA1 PRO 472 HD2 -0.12 0.28 0.15 -0.04 3.68 3.95 1r5oA1 PRO 472 HD3 -0.22 0.10 -0.24 -0.04 3.65 3.25 1r5oA1 ILE 473 H 0.05 0.29 0.30 -0.55 8.25 8.34 1r5oA1 ILE 473 HA 0.02 0.11 0.41 -0.75 4.18 3.97 1r5oA1 ILE 473 HB 0.05 -0.08 0.09 -0.04 1.89 1.91 1r5oA1 ILE 473 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.40 1r5oA1 ILE 473 HG13 0.10 -0.01 -0.24 -0.04 1.21 1.02 1r5oA1 ILE 473 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 1r5oA1 ILE 473 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 1r5oA1 ALA 474 H -0.00 0.35 0.29 -0.55 8.40 8.50 1r5oA1 ALA 474 HA 0.03 0.16 0.87 -0.75 4.34 4.64 1r5oA1 ALA 474 HB3 0.04 0.00 -0.14 -0.04 1.41 1.26 1r5oA1 SER 475 H -0.04 0.16 0.18 -0.55 8.46 8.20 1r5oA1 SER 475 HA -0.00 0.03 0.54 -0.75 4.49 4.31 1r5oA1 SER 475 HB2 -0.13 -0.13 0.01 -0.04 3.95 3.65 1r5oA1 SER 475 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 1r5oA1 LYS 476 H -0.01 0.30 0.30 -0.55 8.42 8.46 1r5oA1 LYS 476 HA -0.09 0.26 0.82 -0.75 4.32 4.56 1r5oA1 LYS 476 HB2 -0.03 -0.13 0.01 -0.04 1.87 1.67 1r5oA1 LYS 476 HB3 -0.01 0.13 0.05 -0.04 1.79 1.92 1r5oA1 LYS 476 HG2 -0.01 -0.04 0.17 -0.04 1.46 1.54 1r5oA1 LYS 476 HG3 -0.03 0.03 0.09 -0.04 1.46 1.51 1r5oA1 LYS 476 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 1r5oA1 LYS 476 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 1r5oA1 LYS 476 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1r5oA1 LYS 476 HE3 -0.00 -0.07 0.04 -0.04 2.99 2.91 1r5oA1 TYR 477 H -0.05 -0.10 -0.06 -0.55 8.29 7.53 1r5oA1 TYR 477 HA 0.00 0.02 0.29 -0.75 4.56 4.11 1r5oA1 TYR 477 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 1r5oA1 TYR 477 HB3 0.00 -0.01 0.06 -0.04 2.98 2.98 1r5oA1 TYR 477 HD2 0.00 0.10 -0.21 -0.04 7.15 7.00 1r5oA1 TYR 477 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1r5oA1 LYS 478 H 0.15 0.02 0.20 -0.55 8.42 8.23 1r5oA1 LYS 478 HA 0.07 0.25 0.69 -0.75 4.32 4.57 1r5oA1 LYS 478 HB2 0.05 -0.07 0.09 -0.04 1.87 1.90 1r5oA1 LYS 478 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 1r5oA1 LYS 478 HG2 0.05 -0.00 0.06 -0.04 1.46 1.52 1r5oA1 LYS 478 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1r5oA1 LYS 478 HD2 0.02 0.12 -0.00 -0.04 1.69 1.79 1r5oA1 LYS 478 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1r5oA1 LYS 478 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1r5oA1 LYS 478 HE3 0.02 0.07 -0.05 -0.04 2.99 2.99 1r5oA1 ASP 479 H 0.05 0.39 0.05 -0.55 8.40 8.34 1r5oA1 ASP 479 HA 0.03 0.08 0.42 -0.75 4.63 4.41 1r5oA1 ASP 479 HB2 0.11 0.17 -0.37 -0.04 2.71 2.58 1r5oA1 ASP 479 HB3 0.04 -0.19 0.07 -0.04 2.70 2.58 1r5oA1 LEU 480 H 0.03 0.15 0.07 -0.55 8.37 8.06 1r5oA1 LEU 480 HA 0.02 0.09 0.59 -0.75 4.35 4.30 1r5oA1 LEU 480 HB2 0.03 0.01 0.10 -0.04 1.64 1.73 1r5oA1 LEU 480 HB3 0.04 -0.03 0.06 -0.04 1.64 1.68 1r5oA1 LEU 480 HG 0.03 0.01 -0.00 -0.04 1.64 1.63 1r5oA1 LEU 480 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 1r5oA1 LEU 480 HD23 0.03 0.01 -0.30 -0.04 0.89 0.59 1r5oA1 GLY 481 H 0.03 0.06 -0.30 -0.55 8.43 7.67 1r5oA1 GLY 481 HA2 0.02 0.14 0.33 -0.51 4.01 3.99 1r5oA1 GLY 481 HA3 0.02 0.01 0.41 -0.51 4.01 3.95 1r5oA1 THR 482 H 0.02 0.19 0.18 -0.55 8.28 8.11 1r5oA1 THR 482 HA 0.00 0.21 0.79 -0.75 4.39 4.64 1r5oA1 THR 482 HB -0.00 0.07 -0.05 -0.04 4.32 4.30 1r5oA1 THR 482 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 1r5oA1 ILE 483 H -0.05 0.44 0.22 -0.55 8.25 8.31 1r5oA1 ILE 483 HA -0.02 0.12 0.94 -0.75 4.18 4.46 1r5oA1 ILE 483 HB -0.29 0.33 -0.02 -0.04 1.89 1.87 1r5oA1 ILE 483 HG12 0.03 -0.06 -0.33 -0.04 1.49 1.10 1r5oA1 ILE 483 HG13 0.11 -0.01 -0.22 -0.04 1.21 1.04 1r5oA1 ILE 483 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.62 1r5oA1 ILE 483 HD13 0.07 0.01 -0.15 -0.04 0.88 0.77 1r5oA1 LEU 484 H -0.07 0.68 0.05 -0.55 8.37 8.49 1r5oA1 LEU 484 HA -0.13 0.37 0.72 -0.75 4.35 4.56 1r5oA1 LEU 484 HB2 -0.00 -0.08 -0.03 -0.04 1.64 1.48 1r5oA1 LEU 484 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1r5oA1 LEU 484 HG -0.03 -0.03 -0.73 -0.04 1.64 0.80 1r5oA1 LEU 484 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 1r5oA1 LEU 484 HD23 -0.03 0.06 0.04 -0.04 0.89 0.92 1r5oA1 GLU 485 H -0.17 0.17 0.14 -0.55 8.60 8.19 1r5oA1 GLU 485 HA -0.00 0.14 0.71 -0.75 4.29 4.39 1r5oA1 GLU 485 HB2 0.05 0.12 0.17 -0.04 2.09 2.39 1r5oA1 GLU 485 HB3 -0.07 -0.04 0.09 -0.04 1.99 1.93 1r5oA1 GLU 485 HG2 0.06 0.01 -0.14 -0.04 2.34 2.23 1r5oA1 GLU 485 HG3 0.02 -0.06 -0.52 -0.04 2.34 1.75 1r5oA1 GLY 486 H 0.03 0.48 0.11 -0.55 8.43 8.50 1r5oA1 GLY 486 HA2 0.02 -0.01 0.31 -0.51 4.01 3.81 1r5oA1 GLY 486 HA3 0.01 0.22 0.34 -0.51 4.01 4.08 1r5oA1 LYS 487 H -0.02 0.16 0.10 -0.55 8.42 8.11 1r5oA1 LYS 487 HA -0.03 0.16 0.98 -0.75 4.32 4.67 1r5oA1 LYS 487 HB2 -0.06 -0.09 0.12 -0.04 1.87 1.79 1r5oA1 LYS 487 HB3 -0.16 -0.05 0.15 -0.04 1.79 1.69 1r5oA1 LYS 487 HG2 -0.13 0.17 -0.19 -0.04 1.46 1.27 1r5oA1 LYS 487 HG3 -0.08 0.02 -0.14 -0.04 1.46 1.23 1r5oA1 LYS 487 HD2 -0.18 -0.10 0.00 -0.04 1.69 1.37 1r5oA1 LYS 487 HD3 -0.38 -0.05 -0.02 -0.04 1.68 1.18 1r5oA1 LYS 487 HE2 -0.14 0.01 0.07 -0.04 2.99 2.89 1r5oA1 LYS 487 HE3 -0.09 0.02 0.02 -0.04 2.99 2.90 1r5oA1 ILE 488 H -0.01 0.20 0.13 -0.55 8.25 8.02 1r5oA1 ILE 488 HA -0.10 0.04 0.50 -0.75 4.18 3.86 1r5oA1 ILE 488 HB 0.03 0.01 0.09 -0.04 1.89 1.99 1r5oA1 ILE 488 HG12 0.24 -0.03 -0.13 -0.04 1.49 1.53 1r5oA1 ILE 488 HG13 0.08 -0.05 0.00 -0.04 1.21 1.20 1r5oA1 ILE 488 HG23 0.13 -0.04 -0.29 -0.04 0.93 0.69 1r5oA1 ILE 488 HD13 0.17 0.03 -0.23 -0.04 0.88 0.82 1r5oA1 GLU 489 H -0.19 0.71 0.50 -0.55 8.60 9.07 1r5oA1 GLU 489 HA -0.15 0.09 0.88 -0.75 4.29 4.36 1r5oA1 GLU 489 HB2 -0.18 0.05 0.08 -0.04 2.09 2.01 1r5oA1 GLU 489 HB3 -0.10 -0.09 0.12 -0.04 1.99 1.88 1r5oA1 GLU 489 HG2 -0.17 0.18 0.09 -0.04 2.34 2.39 1r5oA1 GLU 489 HG3 -0.11 -0.11 0.02 -0.04 2.34 2.11 1r5oA1 ALA 490 H -0.13 0.21 0.18 -0.55 8.40 8.11 1r5oA1 ALA 490 HA 0.00 0.11 0.58 -0.75 4.34 4.28 1r5oA1 ALA 490 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.28 1r5oA1 GLY 491 H 0.02 0.67 0.16 -0.55 8.43 8.74 1r5oA1 GLY 491 HA2 0.03 0.30 0.14 -0.51 4.01 3.97 1r5oA1 GLY 491 HA3 0.11 -0.05 0.02 -0.51 4.01 3.58 1r5oA1 SER 492 H 0.08 0.22 0.25 -0.55 8.46 8.46 1r5oA1 SER 492 HA 0.00 0.17 0.99 -0.75 4.49 4.91 1r5oA1 SER 492 HB2 -0.05 0.00 0.07 -0.04 3.95 3.93 1r5oA1 SER 492 HB3 -0.03 0.08 -0.11 -0.04 3.93 3.83 1r5oA1 ILE 493 H -0.18 0.66 0.37 -0.55 8.25 8.55 1r5oA1 ILE 493 HA -0.47 0.10 0.78 -0.75 4.18 3.83 1r5oA1 ILE 493 HB -1.61 0.01 -0.21 -0.04 1.89 0.05 1r5oA1 ILE 493 HG12 -0.41 -0.03 -0.11 -0.04 1.49 0.90 1r5oA1 ILE 493 HG13 -0.29 0.08 -0.07 -0.04 1.21 0.89 1r5oA1 ILE 493 HG23 -0.17 0.03 -0.12 -0.04 0.93 0.62 1r5oA1 ILE 493 HD13 -0.54 -0.00 -0.04 -0.04 0.88 0.25 1r5oA1 LYS 494 H -0.20 0.07 0.04 -0.55 8.42 7.78 1r5oA1 LYS 494 HA -0.10 0.18 0.93 -0.75 4.32 4.58 1r5oA1 LYS 494 HB2 -0.10 -0.04 -0.06 -0.04 1.87 1.63 1r5oA1 LYS 494 HB3 -0.08 0.15 0.14 -0.04 1.79 1.96 1r5oA1 LYS 494 HG2 -0.05 -0.06 0.11 -0.04 1.46 1.41 1r5oA1 LYS 494 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 1r5oA1 LYS 494 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1r5oA1 LYS 494 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.53 1r5oA1 LYS 494 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1r5oA1 LYS 494 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1r5oA1 LYS 495 H -0.07 0.15 0.19 -0.55 8.42 8.14 1r5oA1 LYS 495 HA -0.07 0.09 0.67 -0.75 4.32 4.26 1r5oA1 LYS 495 HB2 -0.06 0.15 0.12 -0.04 1.87 2.03 1r5oA1 LYS 495 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 1r5oA1 LYS 495 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 1r5oA1 LYS 495 HG3 -0.07 0.01 -0.00 -0.04 1.46 1.36 1r5oA1 LYS 495 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1r5oA1 LYS 495 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.58 1r5oA1 LYS 495 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 1r5oA1 LYS 495 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 1r5oA1 ASN 496 H -0.05 0.20 0.01 -0.55 8.53 8.15 1r5oA1 ASN 496 HA -0.03 0.26 0.41 -0.75 4.76 4.64 1r5oA1 ASN 496 HB2 -0.03 0.08 -0.19 -0.04 2.88 2.70 1r5oA1 ASN 496 HB3 -0.03 -0.03 0.23 -0.04 2.79 2.92 1r5oA1 ASN 496 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 1r5oA1 ASN 496 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.70 1r5oA1 SER 497 H -0.06 0.05 -0.33 -0.55 8.46 7.58 1r5oA1 SER 497 HA -0.05 0.17 0.78 -0.75 4.49 4.64 1r5oA1 SER 497 HB2 -0.11 -0.03 -0.09 -0.04 3.95 3.67 1r5oA1 SER 497 HB3 -0.09 0.08 0.01 -0.04 3.93 3.88 1r5oA1 ASN 498 H -0.03 0.16 0.17 -0.55 8.53 8.28 1r5oA1 ASN 498 HA -0.01 0.08 0.63 -0.75 4.76 4.70 1r5oA1 ASN 498 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.93 1r5oA1 ASN 498 HB3 -0.01 -0.00 -0.04 -0.04 2.79 2.69 1r5oA1 ASN 498 HD21 -0.01 0.03 -0.01 -0.04 7.03 6.99 1r5oA1 ASN 498 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 1r5oA1 VAL 499 H 0.00 0.64 0.29 -0.55 8.24 8.62 1r5oA1 VAL 499 HA 0.04 0.10 0.91 -0.75 4.13 4.42 1r5oA1 VAL 499 HB 0.14 0.01 0.02 -0.04 2.12 2.26 1r5oA1 VAL 499 HG13 -0.02 0.02 -0.36 -0.04 0.97 0.56 1r5oA1 VAL 499 HG23 0.05 0.06 -0.14 -0.04 0.95 0.88 1r5oA1 LEU 500 H 0.03 0.68 0.21 -0.55 8.37 8.74 1r5oA1 LEU 500 HA -0.00 0.21 0.77 -0.75 4.35 4.56 1r5oA1 LEU 500 HB2 -0.02 -0.03 -0.20 -0.04 1.64 1.35 1r5oA1 LEU 500 HB3 -0.03 -0.04 -0.23 -0.04 1.64 1.30 1r5oA1 LEU 500 HG -0.05 -0.02 -0.35 -0.04 1.64 1.19 1r5oA1 LEU 500 HD13 -0.03 0.03 -0.44 -0.04 0.93 0.45 1r5oA1 LEU 500 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.62 1r5oA1 VAL 501 H -0.02 0.45 0.09 -0.55 8.24 8.20 1r5oA1 VAL 501 HA -0.02 0.34 0.92 -0.75 4.13 4.62 1r5oA1 VAL 501 HB -0.00 -0.06 0.07 -0.04 2.12 2.08 1r5oA1 VAL 501 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.80 1r5oA1 VAL 501 HG23 0.03 0.03 -0.23 -0.04 0.95 0.74 1r5oA1 MET 502 H -0.10 0.58 0.17 -0.55 8.47 8.58 1r5oA1 MET 502 HA -0.18 -0.05 0.72 -0.75 4.52 4.26 1r5oA1 MET 502 HB2 -0.11 0.04 -0.01 -0.04 2.15 2.03 1r5oA1 MET 502 HB3 -0.13 0.05 -0.08 -0.04 2.03 1.83 1r5oA1 MET 502 HG2 -0.09 -0.07 -0.30 -0.04 2.63 2.13 1r5oA1 MET 502 HG3 -0.10 0.23 -0.15 -0.04 2.56 2.50 1r5oA1 MET 502 HE3 -0.09 0.03 -0.07 -0.04 2.10 1.93 1r5oA1 PRO 503 HA -0.17 0.08 0.28 -0.51 4.44 4.12 1r5oA1 PRO 503 HB2 -0.12 0.06 -0.00 -0.04 2.28 2.17 1r5oA1 PRO 503 HB3 -0.12 0.00 -0.09 -0.04 2.02 1.77 1r5oA1 PRO 503 HG2 -0.24 0.05 -0.08 -0.04 2.03 1.73 1r5oA1 PRO 503 HG3 -0.12 0.17 -0.23 -0.04 2.03 1.80 1r5oA1 PRO 503 HD2 -1.63 0.10 0.09 -0.04 3.68 2.20 1r5oA1 PRO 503 HD3 -0.43 0.11 0.33 -0.04 3.65 3.62 1r5oA1 ILE 504 H -0.39 0.15 -0.19 -0.55 8.25 7.27 1r5oA1 ILE 504 HA -0.10 0.12 0.34 -0.75 4.18 3.79 1r5oA1 ILE 504 HB -0.02 -0.01 0.13 -0.04 1.89 1.94 1r5oA1 ILE 504 HG12 -0.16 0.01 -0.23 -0.04 1.49 1.06 1r5oA1 ILE 504 HG13 -0.04 -0.08 -0.13 -0.04 1.21 0.92 1r5oA1 ILE 504 HG23 -0.15 0.02 -0.05 -0.04 0.93 0.71 1r5oA1 ILE 504 HD13 0.13 0.02 -0.12 -0.04 0.88 0.88 1r5oA1 ASN 505 H -0.10 0.06 -0.52 -0.55 8.53 7.42 1r5oA1 ASN 505 HA -0.06 -0.02 0.18 -0.75 4.76 4.11 1r5oA1 ASN 505 HB2 -0.06 0.06 -0.01 -0.04 2.88 2.84 1r5oA1 ASN 505 HB3 -0.04 0.04 -0.11 -0.04 2.79 2.64 1r5oA1 ASN 505 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 1r5oA1 ASN 505 HD22 -0.03 0.00 0.01 -0.04 7.74 7.68 1r5oA1 GLN 506 H -0.04 0.24 -0.35 -0.55 8.47 7.76 1r5oA1 GLN 506 HA -0.01 0.07 0.85 -0.75 4.36 4.52 1r5oA1 GLN 506 HB2 -0.00 0.05 0.04 -0.04 2.15 2.20 1r5oA1 GLN 506 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.97 1r5oA1 GLN 506 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 1r5oA1 GLN 506 HG3 0.01 0.03 -0.38 -0.04 2.39 2.01 1r5oA1 GLN 506 HE21 0.01 -0.21 0.12 -0.04 6.97 6.84 1r5oA1 GLN 506 HE22 0.01 0.53 0.13 -0.04 7.69 8.33 1r5oA1 THR 507 H -0.01 0.13 0.18 -0.55 8.28 8.03 1r5oA1 THR 507 HA -0.01 0.11 0.49 -0.75 4.39 4.24 1r5oA1 THR 507 HB -0.01 -0.03 -0.06 -0.04 4.32 4.19 1r5oA1 THR 507 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1r5oA1 LEU 508 H 0.00 0.17 0.16 -0.55 8.37 8.16 1r5oA1 LEU 508 HA 0.00 0.00 0.67 -0.75 4.35 4.27 1r5oA1 LEU 508 HB2 0.01 0.13 -0.66 -0.04 1.64 1.08 1r5oA1 LEU 508 HB3 0.02 0.03 -0.14 -0.04 1.64 1.51 1r5oA1 LEU 508 HG 0.01 -0.03 -0.21 -0.04 1.64 1.37 1r5oA1 LEU 508 HD13 0.02 0.01 -0.37 -0.04 0.93 0.54 1r5oA1 LEU 508 HD23 0.01 -0.00 -0.50 -0.04 0.89 0.36 1r5oA1 GLU 509 H -0.00 0.28 0.22 -0.55 8.60 8.56 1r5oA1 GLU 509 HA -0.01 0.08 0.50 -0.75 4.29 4.10 1r5oA1 GLU 509 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.02 1r5oA1 GLU 509 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1r5oA1 GLU 509 HG2 -0.02 0.08 -0.22 -0.04 2.34 2.14 1r5oA1 GLU 509 HG3 -0.02 -0.03 -0.18 -0.04 2.34 2.08 1r5oA1 VAL 510 H -0.03 0.76 0.29 -0.55 8.24 8.71 1r5oA1 VAL 510 HA -0.01 0.08 0.70 -0.75 4.13 4.15 1r5oA1 VAL 510 HB -0.06 -0.19 0.07 -0.04 2.12 1.90 1r5oA1 VAL 510 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.80 1r5oA1 VAL 510 HG23 -0.04 0.04 -0.05 -0.04 0.95 0.85 1r5oA1 THR 511 H -0.02 0.37 0.39 -0.55 8.28 8.47 1r5oA1 THR 511 HA -0.03 0.08 0.97 -0.75 4.39 4.66 1r5oA1 THR 511 HB 0.00 -0.02 0.00 -0.04 4.32 4.26 1r5oA1 THR 511 HG23 -0.00 0.00 -0.22 -0.04 1.22 0.96 1r5oA1 ALA 512 H -0.04 0.26 0.32 -0.55 8.40 8.40 1r5oA1 ALA 512 HA -0.14 0.10 0.61 -0.75 4.34 4.16 1r5oA1 ALA 512 HB3 -0.08 0.04 -0.06 -0.04 1.41 1.27 1r5oA1 ILE 513 H -0.26 0.29 0.16 -0.55 8.25 7.89 1r5oA1 ILE 513 HA -0.10 0.10 0.96 -0.75 4.18 4.38 1r5oA1 ILE 513 HB -0.13 0.26 0.00 -0.04 1.89 1.99 1r5oA1 ILE 513 HG12 -0.08 -0.09 -0.18 -0.04 1.49 1.10 1r5oA1 ILE 513 HG13 -0.11 -0.05 -0.18 -0.04 1.21 0.83 1r5oA1 ILE 513 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1r5oA1 ILE 513 HD13 -0.10 0.06 -0.34 -0.04 0.88 0.46 1r5oA1 TYR 514 H 0.06 0.22 0.00 -0.55 8.29 8.02 1r5oA1 TYR 514 HA 0.02 0.16 0.67 -0.75 4.56 4.65 1r5oA1 TYR 514 HB2 0.03 0.20 0.02 -0.04 3.06 3.27 1r5oA1 TYR 514 HB3 0.03 -0.06 -0.05 -0.04 2.98 2.86 1r5oA1 TYR 514 HD2 0.02 0.00 -0.37 -0.04 7.15 6.76 1r5oA1 TYR 514 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 1r5oA1 ASP 515 H 0.15 0.01 0.06 -0.55 8.40 8.08 1r5oA1 ASP 515 HA 0.07 0.24 0.68 -0.75 4.63 4.86 1r5oA1 ASP 515 HB2 0.05 -0.03 0.17 -0.04 2.71 2.86 1r5oA1 ASP 515 HB3 0.05 0.10 0.02 -0.04 2.70 2.83 1r5oA1 GLU 516 H 0.05 0.18 0.11 -0.55 8.60 8.39 1r5oA1 GLU 516 HA 0.05 0.21 0.76 -0.75 4.29 4.56 1r5oA1 GLU 516 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 1r5oA1 GLU 516 HB3 0.03 0.02 0.24 -0.04 1.99 2.24 1r5oA1 GLU 516 HG2 0.04 0.03 0.08 -0.04 2.34 2.44 1r5oA1 GLU 516 HG3 0.04 0.11 0.06 -0.04 2.34 2.50 1r5oA1 ALA 517 H 0.07 -0.03 -0.61 -0.55 8.40 7.27 1r5oA1 ALA 517 HA 0.03 0.19 0.49 -0.75 4.34 4.30 1r5oA1 ALA 517 HB3 0.04 0.03 -0.00 -0.04 1.41 1.43 1r5oA1 ASP 518 H 0.05 0.24 -0.14 -0.55 8.40 8.00 1r5oA1 ASP 518 HA 0.10 0.01 0.23 -0.75 4.63 4.22 1r5oA1 ASP 518 HB2 -0.02 0.03 -0.02 -0.04 2.71 2.66 1r5oA1 ASP 518 HB3 -0.14 0.01 0.13 -0.04 2.70 2.67 1r5oA1 GLU 519 H 0.17 -0.15 -0.26 -0.55 8.60 7.82 1r5oA1 GLU 519 HA 0.17 0.17 0.96 -0.75 4.29 4.84 1r5oA1 GLU 519 HB2 0.07 0.22 -0.06 -0.04 2.09 2.29 1r5oA1 GLU 519 HB3 0.07 -0.08 -0.01 -0.04 1.99 1.93 1r5oA1 GLU 519 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 1r5oA1 GLU 519 HG3 0.07 0.02 0.09 -0.04 2.34 2.47 1r5oA1 GLU 520 H 0.17 0.15 0.12 -0.55 8.60 8.49 1r5oA1 GLU 520 HA -0.39 0.32 0.45 -0.75 4.29 3.91 1r5oA1 GLU 520 HB2 -0.11 -0.02 0.10 -0.04 2.09 2.02 1r5oA1 GLU 520 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.07 1r5oA1 GLU 520 HG2 -0.14 0.02 -0.42 -0.04 2.34 1.77 1r5oA1 GLU 520 HG3 -0.31 -0.02 0.01 -0.04 2.34 1.99 1r5oA1 ILE 521 H -0.14 0.37 0.29 -0.55 8.25 8.22 1r5oA1 ILE 521 HA -0.03 0.11 0.87 -0.75 4.18 4.37 1r5oA1 ILE 521 HB -0.02 0.01 0.07 -0.04 1.89 1.91 1r5oA1 ILE 521 HG12 -0.04 0.02 -0.05 -0.04 1.49 1.38 1r5oA1 ILE 521 HG13 -0.07 -0.02 -0.13 -0.04 1.21 0.95 1r5oA1 ILE 521 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1r5oA1 ILE 521 HD13 0.00 0.04 -0.06 -0.04 0.88 0.82 1r5oA1 SER 522 H -0.03 0.12 0.15 -0.55 8.46 8.16 1r5oA1 SER 522 HA -0.06 0.07 0.39 -0.75 4.49 4.13 1r5oA1 SER 522 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 1r5oA1 SER 522 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 1r5oA1 SER 523 H -0.03 0.06 -0.07 -0.55 8.46 7.88 1r5oA1 SER 523 HA -0.07 0.25 0.76 -0.75 4.49 4.68 1r5oA1 SER 523 HB2 -0.05 0.11 0.14 -0.04 3.95 4.11 1r5oA1 SER 523 HB3 -0.04 -0.08 -0.21 -0.04 3.93 3.57 1r5oA1 SER 524 H -0.06 0.58 0.31 -0.55 8.46 8.74 1r5oA1 SER 524 HA -0.01 -0.00 0.33 -0.75 4.49 4.05 1r5oA1 SER 524 HB2 -0.02 0.09 -0.20 -0.04 3.95 3.77 1r5oA1 SER 524 HB3 -0.02 -0.01 -0.07 -0.04 3.93 3.79 1r5oA1 ILE 525 H -0.00 0.08 0.13 -0.55 8.25 7.90 1r5oA1 ILE 525 HA -0.02 0.23 0.94 -0.75 4.18 4.57 1r5oA1 ILE 525 HB -0.10 0.01 0.15 -0.04 1.89 1.91 1r5oA1 ILE 525 HG12 0.00 -0.12 0.02 -0.04 1.49 1.35 1r5oA1 ILE 525 HG13 -0.03 0.23 -0.18 -0.04 1.21 1.19 1r5oA1 ILE 525 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1r5oA1 ILE 525 HD13 -0.07 -0.02 -0.07 -0.04 0.88 0.69 1r5oA1 CYS 526 H -0.04 0.22 0.08 -0.55 8.50 8.22 1r5oA1 CYS 526 HA -0.01 0.05 0.34 -0.75 4.58 4.21 1r5oA1 CYS 526 HB2 -0.06 0.04 -0.40 -0.04 2.97 2.52 1r5oA1 CYS 526 HB3 -0.02 0.03 -0.39 -0.04 2.97 2.55 1r5oA1 GLY 527 H -0.08 0.70 0.16 -0.55 8.43 8.67 1r5oA1 GLY 527 HA2 -0.09 0.02 0.39 -0.51 4.01 3.82 1r5oA1 GLY 527 HA3 -0.06 0.03 0.61 -0.51 4.01 4.07 1r5oA1 ASP 528 H -0.02 0.26 -0.83 -0.55 8.40 7.27 1r5oA1 ASP 528 HA -0.00 0.02 0.43 -0.75 4.63 4.32 1r5oA1 ASP 528 HB2 0.01 0.27 0.06 -0.04 2.71 3.01 1r5oA1 ASP 528 HB3 0.01 -0.10 0.00 -0.04 2.70 2.58 1r5oA1 GLN 529 H 0.01 0.11 0.07 -0.55 8.47 8.11 1r5oA1 GLN 529 HA 0.00 0.15 0.82 -0.75 4.36 4.58 1r5oA1 GLN 529 HB2 -0.00 0.08 0.02 -0.04 2.15 2.21 1r5oA1 GLN 529 HB3 0.02 -0.07 0.21 -0.04 2.02 2.14 1r5oA1 GLN 529 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 1r5oA1 GLN 529 HG3 0.03 0.07 -0.08 -0.04 2.39 2.37 1r5oA1 GLN 529 HE21 0.01 -0.10 -0.12 -0.04 6.97 6.72 1r5oA1 GLN 529 HE22 0.02 0.08 -0.33 -0.04 7.69 7.42 1r5oA1 VAL 530 H 0.03 0.28 0.07 -0.55 8.24 8.07 1r5oA1 VAL 530 HA 0.05 0.11 0.50 -0.75 4.13 4.04 1r5oA1 VAL 530 HB 0.04 -0.13 0.13 -0.04 2.12 2.13 1r5oA1 VAL 530 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 1r5oA1 VAL 530 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 1r5oA1 ARG 531 H 0.07 0.26 0.15 -0.55 8.46 8.39 1r5oA1 ARG 531 HA 0.04 0.06 0.57 -0.75 4.34 4.26 1r5oA1 ARG 531 HB2 0.16 -0.06 0.11 -0.04 1.90 2.07 1r5oA1 ARG 531 HB3 0.12 -0.03 0.08 -0.04 1.80 1.93 1r5oA1 ARG 531 HG2 0.10 0.02 -0.07 -0.04 1.67 1.69 1r5oA1 ARG 531 HG3 0.09 0.02 -0.51 -0.04 1.67 1.23 1r5oA1 ARG 531 HD2 0.11 0.07 -0.03 -0.04 3.22 3.33 1r5oA1 ARG 531 HD3 0.18 -0.05 -0.03 -0.04 3.22 3.27 1r5oA1 LEU 532 H 0.04 0.21 0.04 -0.55 8.37 8.11 1r5oA1 LEU 532 HA 0.03 0.00 0.51 -0.75 4.35 4.13 1r5oA1 LEU 532 HB2 0.05 -0.02 0.09 -0.04 1.64 1.71 1r5oA1 LEU 532 HB3 0.03 0.09 0.01 -0.04 1.64 1.72 1r5oA1 LEU 532 HG 0.00 -0.02 -0.10 -0.04 1.64 1.48 1r5oA1 LEU 532 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1r5oA1 LEU 532 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 1r5oA1 ARG 533 H 0.02 0.42 0.38 -0.55 8.46 8.72 1r5oA1 ARG 533 HA 0.03 0.20 1.05 -0.75 4.34 4.87 1r5oA1 ARG 533 HB2 0.16 0.03 0.00 -0.04 1.90 2.05 1r5oA1 ARG 533 HB3 0.10 -0.03 0.20 -0.04 1.80 2.03 1r5oA1 ARG 533 HG2 0.05 -0.00 -0.31 -0.04 1.67 1.37 1r5oA1 ARG 533 HG3 0.06 0.18 -0.01 -0.04 1.67 1.86 1r5oA1 ARG 533 HD2 0.15 -0.02 -0.09 -0.04 3.22 3.21 1r5oA1 ARG 533 HD3 0.08 -0.03 -0.12 -0.04 3.22 3.11 1r5oA1 VAL 534 H 0.02 0.50 0.19 -0.55 8.24 8.39 1r5oA1 VAL 534 HA 0.01 0.08 0.86 -0.75 4.13 4.33 1r5oA1 VAL 534 HB 0.01 0.05 -0.19 -0.04 2.12 1.96 1r5oA1 VAL 534 HG13 0.02 -0.02 -0.36 -0.04 0.97 0.57 1r5oA1 VAL 534 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 1r5oA1 ARG 535 H 0.01 0.60 0.20 -0.55 8.46 8.72 1r5oA1 ARG 535 HA 0.01 0.10 0.95 -0.75 4.34 4.65 1r5oA1 ARG 535 HB2 0.01 0.01 -0.12 -0.04 1.90 1.76 1r5oA1 ARG 535 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 1r5oA1 ARG 535 HG2 0.01 0.01 -0.27 -0.04 1.67 1.37 1r5oA1 ARG 535 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 1r5oA1 ARG 535 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1r5oA1 ARG 535 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 1r5oA1 GLY 536 H 0.01 0.25 0.20 -0.55 8.43 8.33 1r5oA1 GLY 536 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1r5oA1 GLY 536 HA3 0.01 0.18 0.71 -0.51 4.01 4.39 1r5oA1 ASP 537 H 0.01 0.19 0.12 -0.55 8.40 8.18 1r5oA1 ASP 537 HA 0.01 0.03 0.48 -0.75 4.63 4.40 1r5oA1 ASP 537 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 1r5oA1 ASP 537 HB3 0.01 0.08 0.23 -0.04 2.70 2.98 1r5oA1 ASP 538 H 0.01 0.35 0.33 -0.55 8.40 8.54 1r5oA1 ASP 538 HA 0.03 0.16 0.60 -0.75 4.63 4.67 1r5oA1 ASP 538 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 1r5oA1 ASP 538 HB3 0.02 0.02 -0.12 -0.04 2.70 2.58 1r5oA1 SER 539 H 0.02 0.14 -0.48 -0.55 8.46 7.59 1r5oA1 SER 539 HA 0.01 0.15 0.48 -0.75 4.49 4.37 1r5oA1 SER 539 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 1r5oA1 SER 539 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 1r5oA1 ASP 540 H 0.04 0.04 -0.56 -0.55 8.40 7.37 1r5oA1 ASP 540 HA 0.04 0.20 0.66 -0.75 4.63 4.77 1r5oA1 ASP 540 HB2 0.05 -0.03 -0.08 -0.04 2.71 2.61 1r5oA1 ASP 540 HB3 0.12 0.01 0.09 -0.04 2.70 2.88 1r5oA1 VAL 541 H 0.02 0.33 -0.21 -0.55 8.24 7.84 1r5oA1 VAL 541 HA 0.14 0.10 0.62 -0.75 4.13 4.24 1r5oA1 VAL 541 HB 0.02 0.13 0.14 -0.04 2.12 2.36 1r5oA1 VAL 541 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 1r5oA1 VAL 541 HG23 0.06 -0.05 -0.13 -0.04 0.95 0.80 1r5oA1 GLN 542 H -0.26 0.21 0.14 -0.55 8.47 8.02 1r5oA1 GLN 542 HA -0.13 0.16 0.83 -0.75 4.36 4.48 1r5oA1 GLN 542 HB2 -0.24 0.07 0.02 -0.04 2.15 1.96 1r5oA1 GLN 542 HB3 -0.23 0.00 -0.20 -0.04 2.02 1.56 1r5oA1 GLN 542 HG2 -1.08 0.02 -0.04 -0.04 2.40 1.25 1r5oA1 GLN 542 HG3 -1.13 -0.02 -0.15 -0.04 2.39 1.04 1r5oA1 GLN 542 HE21 -0.15 -0.02 -0.04 -0.04 6.97 6.72 1r5oA1 GLN 542 HE22 -0.84 -0.03 -0.06 -0.04 7.69 6.71 1r5oA1 THR 543 H -0.09 0.12 0.05 -0.55 8.28 7.80 1r5oA1 THR 543 HA -0.02 -0.02 0.25 -0.75 4.39 3.84 1r5oA1 THR 543 HB -0.01 0.12 -0.15 -0.04 4.32 4.24 1r5oA1 THR 543 HG23 -0.02 -0.04 -0.32 -0.04 1.22 0.80 1r5oA1 GLY 544 H 0.03 0.32 0.13 -0.55 8.43 8.36 1r5oA1 GLY 544 HA2 -0.03 -0.22 -0.14 -0.51 4.01 3.11 1r5oA1 GLY 544 HA3 -0.03 0.31 0.81 -0.51 4.01 4.59 1r5oA1 TYR 545 H 0.08 0.36 -0.23 -0.55 8.29 7.95 1r5oA1 TYR 545 HA 0.04 0.09 0.68 -0.75 4.56 4.62 1r5oA1 TYR 545 HB2 0.01 0.17 0.13 -0.04 3.06 3.32 1r5oA1 TYR 545 HB3 0.00 -0.03 0.10 -0.04 2.98 3.01 1r5oA1 TYR 545 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.02 1r5oA1 TYR 545 HE2 -0.01 0.13 0.01 -0.04 6.85 6.95 1r5oA1 VAL 546 H 0.04 0.48 0.27 -0.55 8.24 8.47 1r5oA1 VAL 546 HA 0.00 0.05 1.08 -0.75 4.13 4.50 1r5oA1 VAL 546 HB -0.09 -0.04 -0.01 -0.04 2.12 1.93 1r5oA1 VAL 546 HG13 -0.20 0.03 -0.34 -0.04 0.97 0.42 1r5oA1 VAL 546 HG23 -0.07 0.00 -0.19 -0.04 0.95 0.65 1r5oA1 LEU 547 H -0.06 0.60 0.25 -0.55 8.37 8.61 1r5oA1 LEU 547 HA -0.00 0.40 0.91 -0.75 4.35 4.91 1r5oA1 LEU 547 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 1r5oA1 LEU 547 HB3 0.20 -0.02 -0.05 -0.04 1.64 1.72 1r5oA1 LEU 547 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 1r5oA1 LEU 547 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1r5oA1 LEU 547 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 1r5oA1 THR 548 H 0.03 0.48 0.25 -0.55 8.28 8.49 1r5oA1 THR 548 HA -0.14 0.24 0.40 -0.75 4.39 4.13 1r5oA1 THR 548 HB -0.16 0.06 -0.52 -0.04 4.32 3.66 1r5oA1 THR 548 HG23 -0.07 0.04 -0.23 -0.04 1.22 0.91 1r5oA1 SER 549 H 0.01 0.44 0.12 -0.55 8.46 8.48 1r5oA1 SER 549 HA 0.07 0.06 0.55 -0.75 4.49 4.41 1r5oA1 SER 549 HB2 0.06 -0.03 0.19 -0.04 3.95 4.12 1r5oA1 SER 549 HB3 0.01 0.26 0.07 -0.04 3.93 4.22 1r5oA1 THR 550 H 0.01 0.20 0.18 -0.55 8.28 8.12 1r5oA1 THR 550 HA -0.01 0.08 0.22 -0.75 4.39 3.92 1r5oA1 THR 550 HB -0.01 0.02 0.00 -0.04 4.32 4.29 1r5oA1 THR 550 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 1r5oA1 LYS 551 H -0.01 -0.06 -0.26 -0.55 8.42 7.54 1r5oA1 LYS 551 HA -0.02 0.16 0.70 -0.75 4.32 4.41 1r5oA1 LYS 551 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 1r5oA1 LYS 551 HB3 -0.01 0.04 0.00 -0.04 1.79 1.78 1r5oA1 LYS 551 HG2 -0.01 -0.10 0.01 -0.04 1.46 1.33 1r5oA1 LYS 551 HG3 -0.01 0.03 0.01 -0.04 1.46 1.46 1r5oA1 LYS 551 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1r5oA1 LYS 551 HD3 -0.01 0.04 -0.22 -0.04 1.68 1.45 1r5oA1 LYS 551 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1r5oA1 LYS 551 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1r5oA1 ASN 552 H -0.01 -0.04 -0.13 -0.55 8.53 7.80 1r5oA1 ASN 552 HA -0.04 0.27 0.93 -0.75 4.76 5.17 1r5oA1 ASN 552 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.97 1r5oA1 ASN 552 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 1r5oA1 ASN 552 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 1r5oA1 ASN 552 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1r5oA1 PRO 553 HA -0.08 -0.06 0.36 -0.51 4.44 4.15 1r5oA1 PRO 553 HB2 -0.10 0.07 -0.11 -0.04 2.28 2.10 1r5oA1 PRO 553 HB3 -0.07 0.05 -0.11 -0.04 2.02 1.85 1r5oA1 PRO 553 HG2 -0.13 0.01 -0.08 -0.04 2.03 1.79 1r5oA1 PRO 553 HG3 -0.08 0.00 -0.08 -0.04 2.03 1.83 1r5oA1 PRO 553 HD2 -0.08 0.10 0.02 -0.04 3.68 3.68 1r5oA1 PRO 553 HD3 -0.05 0.19 -0.54 -0.04 3.65 3.21 1r5oA1 VAL 554 H -0.13 0.03 0.06 -0.55 8.24 7.65 1r5oA1 VAL 554 HA -0.09 0.03 0.42 -0.75 4.13 3.74 1r5oA1 VAL 554 HB -0.21 0.02 0.05 -0.04 2.12 1.94 1r5oA1 VAL 554 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.61 1r5oA1 VAL 554 HG23 -0.17 0.04 -0.08 -0.04 0.95 0.70 1r5oA1 HIS 555 H 0.20 0.07 0.14 -0.55 8.41 8.27 1r5oA1 HIS 555 HA -0.06 0.13 0.48 -0.75 4.63 4.44 1r5oA1 HIS 555 HB2 -0.05 0.31 0.24 -0.04 3.26 3.72 1r5oA1 HIS 555 HB3 -0.04 -0.07 0.07 -0.04 3.20 3.12 1r5oA1 HIS 555 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1r5oA1 HIS 555 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1r5oA1 ALA 556 H 0.02 0.24 0.08 -0.55 8.40 8.20 1r5oA1 ALA 556 HA -0.02 0.17 0.43 -0.75 4.34 4.17 1r5oA1 ALA 556 HB3 -0.05 0.01 -0.14 -0.04 1.41 1.18 1r5oA1 THR 557 H -0.02 0.36 0.19 -0.55 8.28 8.26 1r5oA1 THR 557 HA 0.03 0.21 0.81 -0.75 4.39 4.68 1r5oA1 THR 557 HB 0.05 -0.03 -0.06 -0.04 4.32 4.24 1r5oA1 THR 557 HG23 0.09 -0.03 -0.14 -0.04 1.22 1.10 1r5oA1 THR 558 H 0.06 0.12 0.19 -0.55 8.28 8.11 1r5oA1 THR 558 HA 0.10 0.19 0.51 -0.75 4.39 4.43 1r5oA1 THR 558 HB 0.03 0.16 0.15 -0.04 4.32 4.62 1r5oA1 THR 558 HG23 0.02 0.02 -0.45 -0.04 1.22 0.77 1r5oA1 ARG 559 H 0.13 0.15 0.21 -0.55 8.46 8.40 1r5oA1 ARG 559 HA -0.07 0.46 0.92 -0.75 4.34 4.90 1r5oA1 ARG 559 HB2 0.03 -0.09 0.01 -0.04 1.90 1.81 1r5oA1 ARG 559 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.74 1r5oA1 ARG 559 HG2 -0.02 -0.00 -0.07 -0.04 1.67 1.55 1r5oA1 ARG 559 HG3 -0.01 0.20 -0.20 -0.04 1.67 1.61 1r5oA1 ARG 559 HD2 0.01 0.09 -0.15 -0.04 3.22 3.13 1r5oA1 ARG 559 HD3 0.03 -0.12 -0.10 -0.04 3.22 2.99 1r5oA1 PHE 560 H -0.38 0.51 0.23 -0.55 8.34 8.15 1r5oA1 PHE 560 HA -0.01 -0.07 0.54 -0.75 4.62 4.34 1r5oA1 PHE 560 HB2 -0.00 0.22 0.15 -0.04 3.15 3.47 1r5oA1 PHE 560 HB3 -0.01 0.01 -0.01 -0.04 3.06 3.01 1r5oA1 PHE 560 HD2 -0.03 0.14 -0.52 -0.04 7.28 6.84 1r5oA1 PHE 560 HE2 -0.21 -0.01 -0.34 -0.04 7.38 6.78 1r5oA1 PHE 560 HZ -0.37 -0.03 -0.29 -0.04 7.32 6.60 1r5oA1 ILE 561 H 0.14 0.40 0.24 -0.55 8.25 8.48 1r5oA1 ILE 561 HA -0.03 0.22 0.57 -0.75 4.18 4.19 1r5oA1 ILE 561 HB 0.08 -0.17 0.07 -0.04 1.89 1.84 1r5oA1 ILE 561 HG12 0.02 0.05 -0.10 -0.04 1.49 1.41 1r5oA1 ILE 561 HG13 0.05 -0.05 -0.03 -0.04 1.21 1.13 1r5oA1 ILE 561 HG23 0.05 0.02 -0.12 -0.04 0.93 0.83 1r5oA1 ILE 561 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1r5oA1 ALA 562 H 0.07 0.42 0.12 -0.55 8.40 8.46 1r5oA1 ALA 562 HA 0.19 -0.16 0.46 -0.75 4.34 4.08 1r5oA1 ALA 562 HB3 0.50 0.07 -0.11 -0.04 1.41 1.82 1r5oA1 GLN 563 H 0.07 0.40 0.29 -0.55 8.47 8.68 1r5oA1 GLN 563 HA 0.06 0.41 1.01 -0.75 4.36 5.09 1r5oA1 GLN 563 HB2 -0.05 -0.05 0.26 -0.04 2.15 2.27 1r5oA1 GLN 563 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1r5oA1 GLN 563 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 1r5oA1 GLN 563 HG3 0.00 -0.02 0.09 -0.04 2.39 2.42 1r5oA1 GLN 563 HE21 -0.02 0.07 -0.02 -0.04 6.97 6.96 1r5oA1 GLN 563 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1r5oA1 ILE 564 H 0.12 0.67 0.48 -0.55 8.25 8.97 1r5oA1 ILE 564 HA 0.10 0.18 0.75 -0.75 4.18 4.46 1r5oA1 ILE 564 HB 0.27 -0.03 0.03 -0.04 1.89 2.12 1r5oA1 ILE 564 HG12 0.37 -0.03 -0.20 -0.04 1.49 1.59 1r5oA1 ILE 564 HG13 0.46 0.02 -0.29 -0.04 1.21 1.36 1r5oA1 ILE 564 HG23 0.30 -0.03 -0.22 -0.04 0.93 0.95 1r5oA1 ILE 564 HD13 0.17 -0.02 -0.30 -0.04 0.88 0.69 1r5oA1 ALA 565 H 0.05 0.25 0.24 -0.55 8.40 8.40 1r5oA1 ALA 565 HA 0.02 0.21 1.01 -0.75 4.34 4.83 1r5oA1 ALA 565 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 1r5oA1 ILE 566 H 0.04 0.52 0.30 -0.55 8.25 8.56 1r5oA1 ILE 566 HA 0.07 0.12 0.67 -0.75 4.18 4.28 1r5oA1 ILE 566 HB 0.04 0.05 -0.04 -0.04 1.89 1.89 1r5oA1 ILE 566 HG12 0.04 -0.05 -0.13 -0.04 1.49 1.31 1r5oA1 ILE 566 HG13 0.07 0.03 -0.09 -0.04 1.21 1.19 1r5oA1 ILE 566 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 1r5oA1 ILE 566 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.70 1r5oA1 LEU 567 H 0.05 0.54 0.29 -0.55 8.37 8.70 1r5oA1 LEU 567 HA 0.01 0.15 0.91 -0.75 4.35 4.67 1r5oA1 LEU 567 HB2 0.03 -0.13 -0.02 -0.04 1.64 1.49 1r5oA1 LEU 567 HB3 0.02 0.01 0.01 -0.04 1.64 1.63 1r5oA1 LEU 567 HG 0.02 0.02 -0.44 -0.04 1.64 1.20 1r5oA1 LEU 567 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.67 1r5oA1 LEU 567 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 1r5oA1 GLU 568 H 0.03 0.11 0.18 -0.55 8.60 8.38 1r5oA1 GLU 568 HA 0.01 0.08 0.26 -0.75 4.29 3.89 1r5oA1 GLU 568 HB2 0.03 0.09 0.27 -0.04 2.09 2.44 1r5oA1 GLU 568 HB3 0.02 -0.24 0.29 -0.04 1.99 2.01 1r5oA1 GLU 568 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 1r5oA1 GLU 568 HG3 0.02 0.05 0.10 -0.04 2.34 2.46 1r5oA1 LEU 569 H 0.01 0.11 0.10 -0.55 8.37 8.04 1r5oA1 LEU 569 HA -0.01 0.19 0.89 -0.75 4.35 4.67 1r5oA1 LEU 569 HB2 -0.01 0.05 0.20 -0.04 1.64 1.83 1r5oA1 LEU 569 HB3 -0.00 0.05 -0.06 -0.04 1.64 1.59 1r5oA1 LEU 569 HG 0.00 -0.10 0.08 -0.04 1.64 1.58 1r5oA1 LEU 569 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1r5oA1 LEU 569 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1r5oA1 PRO 570 HA -0.05 0.19 0.73 -0.51 4.44 4.79 1r5oA1 PRO 570 HB2 -0.13 -0.17 0.18 -0.04 2.28 2.12 1r5oA1 PRO 570 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 1r5oA1 PRO 570 HG2 -0.03 -0.06 0.13 -0.04 2.03 2.02 1r5oA1 PRO 570 HG3 0.04 0.09 0.04 -0.04 2.03 2.16 1r5oA1 PRO 570 HD2 -0.00 0.14 -0.08 -0.04 3.68 3.70 1r5oA1 PRO 570 HD3 0.02 0.01 -0.14 -0.04 3.65 3.49 1r5oA1 SER 571 H -0.10 0.08 0.15 -0.55 8.46 8.04 1r5oA1 SER 571 HA -0.15 0.06 0.34 -0.75 4.49 3.98 1r5oA1 SER 571 HB2 -0.12 0.12 0.36 -0.04 3.95 4.26 1r5oA1 SER 571 HB3 -0.17 0.00 0.05 -0.04 3.93 3.77 1r5oA1 ILE 572 H -0.23 -0.09 0.03 -0.55 8.25 7.42 1r5oA1 ILE 572 HA -0.30 0.00 0.31 -0.75 4.18 3.44 1r5oA1 ILE 572 HB -0.63 -0.06 0.05 -0.04 1.89 1.20 1r5oA1 ILE 572 HG12 -0.31 -0.07 0.04 -0.04 1.49 1.11 1r5oA1 ILE 572 HG13 -0.65 0.00 0.02 -0.04 1.21 0.53 1r5oA1 ILE 572 HG23 -1.12 0.05 -0.17 -0.04 0.93 -0.35 1r5oA1 ILE 572 HD13 -0.33 0.01 0.00 -0.04 0.88 0.52 1r5oA1 LEU 573 H -0.22 0.03 0.09 -0.55 8.37 7.72 1r5oA1 LEU 573 HA 0.02 0.10 0.46 -0.75 4.35 4.19 1r5oA1 LEU 573 HB2 0.05 -0.01 0.18 -0.04 1.64 1.82 1r5oA1 LEU 573 HB3 -0.10 0.06 0.07 -0.04 1.64 1.62 1r5oA1 LEU 573 HG -0.04 0.02 -0.00 -0.04 1.64 1.58 1r5oA1 LEU 573 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.75 1r5oA1 LEU 573 HD23 -0.01 0.08 -0.20 -0.04 0.89 0.72 1r5oA1 THR 574 H 0.03 0.14 0.08 -0.55 8.28 7.98 1r5oA1 THR 574 HA 0.02 0.15 0.67 -0.75 4.39 4.47 1r5oA1 THR 574 HB 0.05 0.13 -0.01 -0.04 4.32 4.46 1r5oA1 THR 574 HG23 0.04 0.03 0.08 -0.04 1.22 1.33 1r5oA1 THR 575 H 0.06 0.13 0.02 -0.55 8.28 7.94 1r5oA1 THR 575 HA 0.10 0.14 0.10 -0.75 4.39 3.98 1r5oA1 THR 575 HB 0.03 0.03 0.15 -0.04 4.32 4.49 1r5oA1 THR 575 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 1r5oA1 GLY 576 H 0.15 -0.05 0.18 -0.55 8.43 8.16 1r5oA1 GLY 576 HA2 0.08 -0.00 0.22 -0.51 4.01 3.80 1r5oA1 GLY 576 HA3 0.06 0.08 0.77 -0.51 4.01 4.40 1r5oA1 TYR 577 H 0.29 0.02 0.19 -0.55 8.29 8.24 1r5oA1 TYR 577 HA 0.01 0.10 0.66 -0.75 4.56 4.58 1r5oA1 TYR 577 HB2 -0.14 0.16 -0.01 -0.04 3.06 3.03 1r5oA1 TYR 577 HB3 -0.00 -0.11 0.10 -0.04 2.98 2.93 1r5oA1 TYR 577 HD2 -0.30 -0.06 -0.01 -0.04 7.15 6.75 1r5oA1 TYR 577 HE2 -0.07 0.02 -0.08 -0.04 6.85 6.68 1r5oA1 SER 578 H 0.41 0.18 0.17 -0.55 8.46 8.67 1r5oA1 SER 578 HA 0.04 0.21 0.92 -0.75 4.49 4.90 1r5oA1 SER 578 HB2 0.08 -0.03 0.10 -0.04 3.95 4.06 1r5oA1 SER 578 HB3 0.04 0.00 0.01 -0.04 3.93 3.94 1r5oA1 CYS 579 H -0.06 0.32 0.20 -0.55 8.50 8.42 1r5oA1 CYS 579 HA -0.04 0.08 0.82 -0.75 4.58 4.68 1r5oA1 CYS 579 HB2 -0.09 0.06 0.04 -0.04 2.97 2.93 1r5oA1 CYS 579 HB3 -0.33 -0.02 -0.24 -0.04 2.97 2.34 1r5oA1 VAL 580 H -0.03 0.86 0.39 -0.55 8.24 8.91 1r5oA1 VAL 580 HA -0.11 0.16 0.90 -0.75 4.13 4.33 1r5oA1 VAL 580 HB -0.01 -0.15 0.10 -0.04 2.12 2.02 1r5oA1 VAL 580 HG13 -0.37 0.04 -0.14 -0.04 0.97 0.46 1r5oA1 VAL 580 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1r5oA1 MET 581 H -0.19 0.54 0.20 -0.55 8.47 8.48 1r5oA1 MET 581 HA -0.06 0.27 0.89 -0.75 4.52 4.87 1r5oA1 MET 581 HB2 -0.15 0.01 -0.08 -0.04 2.15 1.89 1r5oA1 MET 581 HB3 -0.14 -0.04 0.00 -0.04 2.03 1.81 1r5oA1 MET 581 HG2 -0.06 -0.06 -0.20 -0.04 2.63 2.27 1r5oA1 MET 581 HG3 -0.31 -0.01 -0.17 -0.04 2.56 2.03 1r5oA1 MET 581 HE3 -1.02 -0.01 -0.25 -0.04 2.10 0.78 1r5oA1 HIS 582 H 0.12 0.48 0.23 -0.55 8.41 8.70 1r5oA1 HIS 582 HA -0.04 -0.16 0.57 -0.75 4.63 4.24 1r5oA1 HIS 582 HB2 0.03 -0.01 0.12 -0.04 3.26 3.36 1r5oA1 HIS 582 HB3 -0.01 0.06 -0.10 -0.04 3.20 3.11 1r5oA1 HIS 582 HD2 0.03 0.04 -0.24 -0.04 6.97 6.76 1r5oA1 HIS 582 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1r5oA1 ILE 583 H -0.07 -0.09 0.04 -0.55 8.25 7.57 1r5oA1 ILE 583 HA 0.18 0.22 0.76 -0.75 4.18 4.59 1r5oA1 ILE 583 HB 0.29 0.06 0.00 -0.04 1.89 2.20 1r5oA1 ILE 583 HG12 -0.01 -0.08 -0.24 -0.04 1.49 1.12 1r5oA1 ILE 583 HG13 -0.09 -0.15 0.01 -0.04 1.21 0.93 1r5oA1 ILE 583 HG23 0.19 0.00 -0.23 -0.04 0.93 0.86 1r5oA1 ILE 583 HD13 -0.06 0.08 -0.14 -0.04 0.88 0.72 1r5oA1 HIS 584 H -0.39 -0.17 0.06 -0.55 8.41 7.36 1r5oA1 HIS 584 HA 0.06 0.27 0.86 -0.75 4.63 5.07 1r5oA1 HIS 584 HB2 0.10 0.04 0.09 -0.04 3.26 3.46 1r5oA1 HIS 584 HB3 0.10 0.11 -0.06 -0.04 3.20 3.31 1r5oA1 HIS 584 HD2 0.02 -0.00 -0.10 -0.04 6.97 6.85 1r5oA1 HIS 584 HE1 0.02 0.29 0.05 -0.04 7.75 8.06 1r5oA1 THR 585 H -0.24 0.25 0.14 -0.55 8.28 7.88 1r5oA1 THR 585 HA 0.02 0.16 0.74 -0.75 4.39 4.55 1r5oA1 THR 585 HB 0.04 0.01 0.14 -0.04 4.32 4.48 1r5oA1 THR 585 HG23 0.14 -0.00 -0.21 -0.04 1.22 1.11 1r5oA1 ALA 586 H -0.33 -0.22 -0.16 -0.55 8.40 7.15 1r5oA1 ALA 586 HA -0.17 0.17 0.28 -0.75 4.34 3.87 1r5oA1 ALA 586 HB3 -0.33 -0.05 0.10 -0.04 1.41 1.08 1r5oA1 VAL 587 H -0.13 -0.09 0.12 -0.55 8.24 7.59 1r5oA1 VAL 587 HA -0.33 0.21 0.50 -0.75 4.13 3.76 1r5oA1 VAL 587 HB -0.04 0.32 0.49 -0.04 2.12 2.85 1r5oA1 VAL 587 HG13 -0.05 -0.04 0.01 -0.04 0.97 0.85 1r5oA1 VAL 587 HG23 0.14 -0.03 -0.25 -0.04 0.95 0.77 1r5oA1 GLU 588 H -0.17 0.24 0.19 -0.55 8.60 8.32 1r5oA1 GLU 588 HA -0.07 0.16 0.74 -0.75 4.29 4.38 1r5oA1 GLU 588 HB2 -0.04 0.06 -0.27 -0.04 2.09 1.80 1r5oA1 GLU 588 HB3 -0.05 -0.03 -0.07 -0.04 1.99 1.79 1r5oA1 GLU 588 HG2 0.00 0.21 -0.03 -0.04 2.34 2.47 1r5oA1 GLU 588 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.35 1r5oA1 GLU 589 H -0.05 0.14 0.16 -0.55 8.60 8.31 1r5oA1 GLU 589 HA -0.06 0.18 0.60 -0.75 4.29 4.26 1r5oA1 GLU 589 HB2 -0.03 0.04 0.16 -0.04 2.09 2.22 1r5oA1 GLU 589 HB3 -0.02 -0.09 0.17 -0.04 1.99 2.01 1r5oA1 GLU 589 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1r5oA1 GLU 589 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.01 1r5oA1 VAL 590 H -0.06 0.28 0.19 -0.55 8.24 8.10 1r5oA1 VAL 590 HA -0.07 0.25 0.89 -0.75 4.13 4.43 1r5oA1 VAL 590 HB -0.10 0.09 -0.35 -0.04 2.12 1.72 1r5oA1 VAL 590 HG13 -0.15 -0.02 -0.20 -0.04 0.97 0.56 1r5oA1 VAL 590 HG23 -0.24 -0.01 -0.37 -0.04 0.95 0.29 1r5oA1 SER 591 H -0.08 0.81 0.28 -0.55 8.46 8.92 1r5oA1 SER 591 HA 0.04 0.43 0.92 -0.75 4.49 5.13 1r5oA1 SER 591 HB2 0.01 0.00 -0.15 -0.04 3.95 3.78 1r5oA1 SER 591 HB3 0.03 -0.00 -0.11 -0.04 3.93 3.81 1r5oA1 PHE 592 H 0.33 0.45 0.24 -0.55 8.34 8.81 1r5oA1 PHE 592 HA -0.06 0.05 0.43 -0.75 4.62 4.28 1r5oA1 PHE 592 HB2 0.10 -0.24 0.20 -0.04 3.15 3.17 1r5oA1 PHE 592 HB3 0.05 0.03 -0.12 -0.04 3.06 2.97 1r5oA1 PHE 592 HD2 -0.04 0.06 -0.07 -0.04 7.28 7.20 1r5oA1 PHE 592 HE2 -0.07 -0.02 -0.17 -0.04 7.38 7.08 1r5oA1 PHE 592 HZ 0.06 -0.05 -0.19 -0.04 7.32 7.10 1r5oA1 ALA 593 H -0.06 0.45 0.26 -0.55 8.40 8.50 1r5oA1 ALA 593 HA 0.04 0.10 0.75 -0.75 4.34 4.48 1r5oA1 ALA 593 HB3 -0.04 0.02 0.03 -0.04 1.41 1.37 1r5oA1 LYS 594 H 0.00 0.12 0.11 -0.55 8.42 8.10 1r5oA1 LYS 594 HA 0.01 -0.04 0.44 -0.75 4.32 3.98 1r5oA1 LYS 594 HB2 -0.00 0.11 0.12 -0.04 1.87 2.06 1r5oA1 LYS 594 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 1r5oA1 LYS 594 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.39 1r5oA1 LYS 594 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1r5oA1 LYS 594 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1r5oA1 LYS 594 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 1r5oA1 LYS 594 HE2 -0.00 0.01 0.05 -0.04 2.99 3.00 1r5oA1 LYS 594 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1r5oA1 LEU 595 H 0.04 -0.03 0.21 -0.55 8.37 8.04 1r5oA1 LEU 595 HA 0.06 -0.08 0.42 -0.75 4.35 4.00 1r5oA1 LEU 595 HB2 0.04 -0.01 0.10 -0.04 1.64 1.74 1r5oA1 LEU 595 HB3 0.04 0.00 0.04 -0.04 1.64 1.68 1r5oA1 LEU 595 HG 0.14 -0.09 0.02 -0.04 1.64 1.67 1r5oA1 LEU 595 HD13 0.22 0.00 -0.04 -0.04 0.93 1.08 1r5oA1 LEU 595 HD23 0.07 0.02 -0.13 -0.04 0.89 0.81 1r5oA1 LEU 596 H 0.05 0.01 0.06 -0.55 8.37 7.95 1r5oA1 LEU 596 HA -0.07 0.10 0.37 -0.75 4.35 4.01 1r5oA1 LEU 596 HB2 0.10 0.01 -0.18 -0.04 1.64 1.53 1r5oA1 LEU 596 HB3 0.40 -0.01 0.04 -0.04 1.64 2.03 1r5oA1 LEU 596 HG 0.05 0.13 0.12 -0.04 1.64 1.90 1r5oA1 LEU 596 HD13 0.18 -0.02 -0.00 -0.04 0.93 1.04 1r5oA1 LEU 596 HD23 -0.09 -0.02 0.06 -0.04 0.89 0.80 1r5oA1 HIS 597 H 0.15 0.05 0.14 -0.55 8.41 8.20 1r5oA1 HIS 597 HA 0.00 0.25 0.76 -0.75 4.63 4.89 1r5oA1 HIS 597 HB2 0.01 -0.07 0.03 -0.04 3.26 3.20 1r5oA1 HIS 597 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 1r5oA1 HIS 597 HD2 0.00 0.12 0.16 -0.04 6.97 7.21 1r5oA1 HIS 597 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 1r5oA1 LYS 598 H 0.13 0.15 -0.08 -0.55 8.42 8.06 1r5oA1 LYS 598 HA 0.04 0.27 1.02 -0.75 4.32 4.90 1r5oA1 LYS 598 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1r5oA1 LYS 598 HB3 0.02 0.10 0.16 -0.04 1.79 2.02 1r5oA1 LYS 598 HG2 0.01 0.00 0.37 -0.04 1.46 1.80 1r5oA1 LYS 598 HG3 -0.01 0.01 0.16 -0.04 1.46 1.58 1r5oA1 LYS 598 HD2 -0.01 -0.02 0.10 -0.04 1.69 1.72 1r5oA1 LYS 598 HD3 -0.02 0.03 0.15 -0.04 1.68 1.79 1r5oA1 LYS 598 HE2 -0.04 -0.02 0.07 -0.04 2.99 2.96 1r5oA1 LYS 598 HE3 -0.05 -0.02 0.06 -0.04 2.99 2.93 1r5oA1 LEU 599 H 0.02 0.32 0.33 -0.55 8.37 8.49 1r5oA1 LEU 599 HA 0.01 0.03 0.41 -0.75 4.35 4.04 1r5oA1 LEU 599 HB2 0.00 -0.04 -0.13 -0.04 1.64 1.43 1r5oA1 LEU 599 HB3 -0.01 -0.09 -0.11 -0.04 1.64 1.39 1r5oA1 LEU 599 HG 0.02 0.02 -0.70 -0.04 1.64 0.93 1r5oA1 LEU 599 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1r5oA1 LEU 599 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.56 1r5oA1 ASP 600 H 0.00 -0.01 0.00 -0.55 8.40 7.84 1r5oA1 ASP 600 HA -0.00 0.16 0.78 -0.75 4.63 4.81 1r5oA1 ASP 600 HB2 -0.00 0.09 -0.18 -0.04 2.71 2.57 1r5oA1 ASP 600 HB3 0.00 -0.05 0.13 -0.04 2.70 2.74 1r5oA1 LYS 601 H -0.01 0.23 0.06 -0.55 8.42 8.15 1r5oA1 LYS 601 HA -0.01 0.09 0.42 -0.75 4.32 4.07 1r5oA1 LYS 601 HB2 -0.00 0.00 -0.28 -0.04 1.87 1.55 1r5oA1 LYS 601 HB3 -0.00 0.07 0.04 -0.04 1.79 1.86 1r5oA1 LYS 601 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.44 1r5oA1 LYS 601 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1r5oA1 LYS 601 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.71 1r5oA1 LYS 601 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1r5oA1 LYS 601 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1r5oA1 LYS 601 HE3 -0.00 0.00 0.00 -0.04 2.99 2.96 1r5oA1 THR 602 H -0.00 0.40 0.43 -0.55 8.28 8.57 1r5oA1 THR 602 HA 0.00 0.17 0.59 -0.75 4.39 4.40 1r5oA1 THR 602 HB 0.00 0.05 0.19 -0.04 4.32 4.52 1r5oA1 THR 602 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1r5oA1 ASN 603 H -0.01 0.21 -0.82 -0.55 8.53 7.37 1r5oA1 ASN 603 HA -0.01 -0.09 0.11 -0.75 4.76 4.02 1r5oA1 ASN 603 HB2 -0.01 0.02 -0.23 -0.04 2.88 2.62 1r5oA1 ASN 603 HB3 -0.01 0.06 0.23 -0.04 2.79 3.02 1r5oA1 ASN 603 HD21 -0.02 0.17 -0.05 -0.04 7.03 7.09 1r5oA1 ASN 603 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 1r5oA1 ARG 604 H -0.00 -0.18 -0.33 -0.55 8.46 7.39 1r5oA1 ARG 604 HA -0.00 0.19 0.29 -0.75 4.34 4.06 1r5oA1 ARG 604 HB2 0.00 -0.17 0.15 -0.04 1.90 1.85 1r5oA1 ARG 604 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 1r5oA1 ARG 604 HG2 0.00 0.02 -0.10 -0.04 1.67 1.55 1r5oA1 ARG 604 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1r5oA1 ARG 604 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1r5oA1 ARG 604 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1r5oA1 LYS 605 H 0.02 0.10 -0.00 -0.55 8.42 7.99 1r5oA1 LYS 605 HA 0.02 0.26 0.45 -0.75 4.32 4.30 1r5oA1 LYS 605 HB2 0.00 -0.05 0.22 -0.04 1.87 2.00 1r5oA1 LYS 605 HB3 -0.06 0.27 0.32 -0.04 1.79 2.27 1r5oA1 LYS 605 HG2 -0.00 0.12 -0.47 -0.04 1.46 1.06 1r5oA1 LYS 605 HG3 0.03 -0.09 -0.22 -0.04 1.46 1.14 1r5oA1 LYS 605 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.67 1r5oA1 LYS 605 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1r5oA1 LYS 605 HE2 0.07 -0.13 -0.17 -0.04 2.99 2.72 1r5oA1 LYS 605 HE3 0.18 0.12 0.08 -0.04 2.99 3.33 1r5oA1 SER 606 H 0.18 0.36 0.16 -0.55 8.46 8.62 1r5oA1 SER 606 HA 0.04 0.01 0.27 -0.75 4.49 4.05 1r5oA1 SER 606 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 1r5oA1 SER 606 HB3 0.03 0.20 0.44 -0.04 3.93 4.56 1r5oA1 LYS 607 H 0.01 0.10 0.16 -0.55 8.42 8.13 1r5oA1 LYS 607 HA 0.02 0.23 0.87 -0.75 4.32 4.68 1r5oA1 LYS 607 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.89 1r5oA1 LYS 607 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 1r5oA1 LYS 607 HG2 0.03 0.06 -0.04 -0.04 1.46 1.47 1r5oA1 LYS 607 HG3 0.02 -0.12 -0.09 -0.04 1.46 1.23 1r5oA1 LYS 607 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1r5oA1 LYS 607 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1r5oA1 LYS 607 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1r5oA1 LYS 607 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1r5oA1 LYS 608 H -0.04 -0.04 0.02 -0.55 8.42 7.81 1r5oA1 LYS 608 HA -0.07 0.25 0.76 -0.75 4.32 4.50 1r5oA1 LYS 608 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.74 1r5oA1 LYS 608 HB3 -0.05 -0.08 0.10 -0.04 1.79 1.72 1r5oA1 LYS 608 HG2 -0.07 0.11 -0.43 -0.04 1.46 1.03 1r5oA1 LYS 608 HG3 -0.05 0.04 -0.07 -0.04 1.46 1.34 1r5oA1 LYS 608 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.49 1r5oA1 LYS 608 HD3 -0.06 0.00 -0.07 -0.04 1.68 1.51 1r5oA1 LYS 608 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1r5oA1 LYS 608 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1r5oA1 PRO 609 HA -0.13 0.16 0.23 -0.51 4.44 4.19 1r5oA1 PRO 609 HB2 -0.06 -0.03 0.03 -0.04 2.28 2.19 1r5oA1 PRO 609 HB3 -0.07 -0.01 -0.09 -0.04 2.02 1.81 1r5oA1 PRO 609 HG2 -0.07 -0.03 0.06 -0.04 2.03 1.95 1r5oA1 PRO 609 HG3 -0.14 0.13 0.06 -0.04 2.03 2.03 1r5oA1 PRO 609 HD2 -0.07 0.01 0.20 -0.04 3.68 3.78 1r5oA1 PRO 609 HD3 -0.12 0.31 0.14 -0.04 3.65 3.94 1r5oA1 PRO 610 HA -0.11 -0.06 0.25 -0.51 4.44 4.01 1r5oA1 PRO 610 HB2 -0.03 -0.05 -0.14 -0.04 2.28 2.02 1r5oA1 PRO 610 HB3 -0.09 0.16 0.08 -0.04 2.02 2.12 1r5oA1 PRO 610 HG2 0.00 0.14 -0.17 -0.04 2.03 1.96 1r5oA1 PRO 610 HG3 -0.04 -0.01 -0.05 -0.04 2.03 1.89 1r5oA1 PRO 610 HD2 -0.03 -0.06 -0.18 -0.04 3.68 3.37 1r5oA1 PRO 610 HD3 -0.06 0.16 -0.03 -0.04 3.65 3.67 1r5oA1 MET 611 H -0.22 0.07 0.12 -0.55 8.47 7.90 1r5oA1 MET 611 HA -0.06 0.07 0.47 -0.75 4.52 4.25 1r5oA1 MET 611 HB2 -0.60 -0.02 0.09 -0.04 2.15 1.57 1r5oA1 MET 611 HB3 -0.07 -0.00 0.08 -0.04 2.03 2.00 1r5oA1 MET 611 HG2 -0.20 0.00 0.04 -0.04 2.63 2.43 1r5oA1 MET 611 HG3 -0.14 0.04 0.05 -0.04 2.56 2.48 1r5oA1 MET 611 HE3 -0.12 0.03 -0.05 -0.04 2.10 1.92 1r5oA1 PHE 612 H -0.56 0.12 -0.02 -0.55 8.34 7.32 1r5oA1 PHE 612 HA -0.04 0.08 0.35 -0.75 4.62 4.25 1r5oA1 PHE 612 HB2 -0.07 0.18 0.14 -0.04 3.15 3.35 1r5oA1 PHE 612 HB3 -0.05 -0.06 -0.10 -0.04 3.06 2.80 1r5oA1 PHE 612 HD2 -0.04 0.13 -0.24 -0.04 7.28 7.09 1r5oA1 PHE 612 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.19 1r5oA1 PHE 612 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1r5oA1 ALA 613 H 0.20 0.38 0.09 -0.55 8.40 8.53 1r5oA1 ALA 613 HA 0.09 0.15 0.48 -0.75 4.34 4.30 1r5oA1 ALA 613 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1r5oA1 THR 614 H 0.07 0.19 0.01 -0.55 8.28 7.99 1r5oA1 THR 614 HA 0.02 -0.08 0.19 -0.75 4.39 3.77 1r5oA1 THR 614 HB 0.01 0.48 0.53 -0.04 4.32 5.30 1r5oA1 THR 614 HG23 0.13 0.02 -0.37 -0.04 1.22 0.95 1r5oA1 LYS 615 H 0.01 0.05 0.03 -0.55 8.42 7.96 1r5oA1 LYS 615 HA 0.02 0.16 0.39 -0.75 4.32 4.14 1r5oA1 LYS 615 HB2 0.01 0.11 0.25 -0.04 1.87 2.20 1r5oA1 LYS 615 HB3 0.01 -0.08 0.07 -0.04 1.79 1.76 1r5oA1 LYS 615 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 1r5oA1 LYS 615 HG3 0.01 0.10 0.04 -0.04 1.46 1.56 1r5oA1 LYS 615 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1r5oA1 LYS 615 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 1r5oA1 LYS 615 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1r5oA1 LYS 615 HE3 0.00 0.09 -0.14 -0.04 2.99 2.90 1r5oA1 GLY 616 H 0.02 0.09 0.14 -0.55 8.43 8.13 1r5oA1 GLY 616 HA2 0.01 -0.04 0.42 -0.51 4.01 3.89 1r5oA1 GLY 616 HA3 0.01 0.07 0.63 -0.51 4.01 4.20 1r5oA1 MET 617 H 0.01 0.19 0.27 -0.55 8.47 8.39 1r5oA1 MET 617 HA 0.01 0.07 0.62 -0.75 4.52 4.46 1r5oA1 MET 617 HB2 0.03 0.23 -0.28 -0.04 2.15 2.09 1r5oA1 MET 617 HB3 0.03 -0.08 0.02 -0.04 2.03 1.96 1r5oA1 MET 617 HG2 0.00 -0.07 0.27 -0.04 2.63 2.79 1r5oA1 MET 617 HG3 0.01 0.35 0.23 -0.04 2.56 3.11 1r5oA1 MET 617 HE3 -0.03 0.00 0.13 -0.04 2.10 2.16 1r5oA1 LYS 618 H 0.01 0.29 0.36 -0.55 8.42 8.52 1r5oA1 LYS 618 HA 0.03 0.25 0.93 -0.75 4.32 4.78 1r5oA1 LYS 618 HB2 -0.00 -0.11 0.01 -0.04 1.87 1.73 1r5oA1 LYS 618 HB3 -0.01 0.12 0.15 -0.04 1.79 2.01 1r5oA1 LYS 618 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 1r5oA1 LYS 618 HG3 -0.02 0.08 0.02 -0.04 1.46 1.50 1r5oA1 LYS 618 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.57 1r5oA1 LYS 618 HD3 -0.01 -0.22 -0.34 -0.04 1.68 1.07 1r5oA1 LYS 618 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.81 1r5oA1 LYS 618 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.84 1r5oA1 ILE 619 H 0.06 0.55 0.37 -0.55 8.25 8.68 1r5oA1 ILE 619 HA 0.07 0.09 0.58 -0.75 4.18 4.16 1r5oA1 ILE 619 HB 0.07 0.20 0.13 -0.04 1.89 2.25 1r5oA1 ILE 619 HG12 0.15 -0.17 -0.35 -0.04 1.49 1.08 1r5oA1 ILE 619 HG13 0.11 -0.01 0.06 -0.04 1.21 1.32 1r5oA1 ILE 619 HG23 0.11 -0.05 -0.29 -0.04 0.93 0.66 1r5oA1 ILE 619 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 1r5oA1 ILE 620 H 0.11 0.20 0.00 -0.55 8.25 8.01 1r5oA1 ILE 620 HA 0.08 0.36 0.83 -0.75 4.18 4.70 1r5oA1 ILE 620 HB 0.03 -0.01 -0.01 -0.04 1.89 1.86 1r5oA1 ILE 620 HG12 0.14 -0.10 0.10 -0.04 1.49 1.59 1r5oA1 ILE 620 HG13 0.11 -0.00 0.20 -0.04 1.21 1.47 1r5oA1 ILE 620 HG23 0.01 0.03 -0.18 -0.04 0.93 0.75 1r5oA1 ILE 620 HD13 -0.25 0.03 0.00 -0.04 0.88 0.62 1r5oA1 ALA 621 H 0.10 0.34 0.02 -0.55 8.40 8.32 1r5oA1 ALA 621 HA 0.06 0.08 0.61 -0.75 4.34 4.33 1r5oA1 ALA 621 HB3 0.12 0.02 -0.06 -0.04 1.41 1.46 1r5oA1 GLU 622 H -0.03 0.33 -0.01 -0.55 8.60 8.35 1r5oA1 GLU 622 HA -0.20 0.24 0.76 -0.75 4.29 4.34 1r5oA1 GLU 622 HB2 -0.05 -0.02 -0.03 -0.04 2.09 1.95 1r5oA1 GLU 622 HB3 -0.06 0.20 0.04 -0.04 1.99 2.13 1r5oA1 GLU 622 HG2 -0.16 -0.00 -0.45 -0.04 2.34 1.69 1r5oA1 GLU 622 HG3 -0.13 -0.07 -0.17 -0.04 2.34 1.93 1r5oA1 LEU 623 H -0.75 0.65 0.22 -0.55 8.37 7.94 1r5oA1 LEU 623 HA -0.40 0.12 0.84 -0.75 4.35 4.15 1r5oA1 LEU 623 HB2 -1.25 0.04 -0.12 -0.04 1.64 0.28 1r5oA1 LEU 623 HB3 -0.57 0.03 -0.25 -0.04 1.64 0.80 1r5oA1 LEU 623 HG -0.91 -0.02 -0.35 -0.04 1.64 0.32 1r5oA1 LEU 623 HD13 -0.55 0.02 -0.58 -0.04 0.93 -0.23 1r5oA1 LEU 623 HD23 -0.63 -0.00 -0.29 -0.04 0.89 -0.08 1r5oA1 GLU 624 H -0.22 0.54 0.23 -0.55 8.60 8.61 1r5oA1 GLU 624 HA -0.11 0.45 1.08 -0.75 4.29 4.96 1r5oA1 GLU 624 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.03 1r5oA1 GLU 624 HB3 -0.04 0.08 -0.02 -0.04 1.99 1.97 1r5oA1 GLU 624 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.25 1r5oA1 GLU 624 HG3 -0.09 -0.07 -0.21 -0.04 2.34 1.93 1r5oA1 THR 625 H 0.02 0.66 0.31 -0.55 8.28 8.72 1r5oA1 THR 625 HA -0.02 0.13 0.90 -0.75 4.39 4.65 1r5oA1 THR 625 HB 0.01 0.04 0.17 -0.04 4.32 4.50 1r5oA1 THR 625 HG23 0.09 -0.01 -0.19 -0.04 1.22 1.07 1r5oA1 GLN 626 H -0.01 0.16 0.09 -0.55 8.47 8.17 1r5oA1 GLN 626 HA 0.00 0.12 0.65 -0.75 4.36 4.38 1r5oA1 GLN 626 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1r5oA1 GLN 626 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1r5oA1 GLN 626 HG2 -0.00 -0.03 -0.04 -0.04 2.40 2.28 1r5oA1 GLN 626 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 1r5oA1 GLN 626 HE21 -0.01 0.02 -0.19 -0.04 6.97 6.75 1r5oA1 GLN 626 HE22 -0.01 -0.03 -0.21 -0.04 7.69 7.41 1r5oA1 THR 627 H 0.01 0.15 -0.06 -0.55 8.28 7.83 1r5oA1 THR 627 HA 0.01 0.19 0.72 -0.75 4.39 4.55 1r5oA1 THR 627 HB 0.04 0.11 -0.00 -0.04 4.32 4.43 1r5oA1 THR 627 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1r5oA1 PRO 628 HA 0.01 0.26 0.33 -0.51 4.44 4.53 1r5oA1 PRO 628 HB2 -0.03 -0.03 -0.09 -0.04 2.28 2.08 1r5oA1 PRO 628 HB3 -0.02 0.04 -0.15 -0.04 2.02 1.85 1r5oA1 PRO 628 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.00 1r5oA1 PRO 628 HG3 0.00 0.02 -0.09 -0.04 2.03 1.92 1r5oA1 PRO 628 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 1r5oA1 PRO 628 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 1r5oA1 VAL 629 H -0.01 0.46 0.23 -0.55 8.24 8.36 1r5oA1 VAL 629 HA 0.04 0.12 0.73 -0.75 4.13 4.27 1r5oA1 VAL 629 HB 0.00 0.10 -0.18 -0.04 2.12 2.00 1r5oA1 VAL 629 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1r5oA1 VAL 629 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 1r5oA1 CYS 630 H 0.09 0.17 0.11 -0.55 8.50 8.31 1r5oA1 CYS 630 HA -0.02 0.20 0.64 -0.75 4.58 4.64 1r5oA1 CYS 630 HB2 0.03 -0.04 0.08 -0.04 2.97 3.00 1r5oA1 CYS 630 HB3 -0.09 0.07 -0.02 -0.04 2.97 2.89 1r5oA1 MET 631 H -0.03 0.42 0.11 -0.55 8.47 8.42 1r5oA1 MET 631 HA -0.05 0.19 0.51 -0.75 4.52 4.41 1r5oA1 MET 631 HB2 -0.12 0.05 0.08 -0.04 2.15 2.12 1r5oA1 MET 631 HB3 -0.10 0.08 -0.16 -0.04 2.03 1.80 1r5oA1 MET 631 HG2 -0.16 0.06 -0.19 -0.04 2.63 2.30 1r5oA1 MET 631 HG3 -0.16 -0.08 -0.29 -0.04 2.56 2.00 1r5oA1 MET 631 HE3 -0.53 0.02 -0.27 -0.04 2.10 1.28 1r5oA1 GLU 632 H -0.02 0.77 0.13 -0.55 8.60 8.94 1r5oA1 GLU 632 HA -0.10 0.08 0.63 -0.75 4.29 4.14 1r5oA1 GLU 632 HB2 0.07 0.05 -0.20 -0.04 2.09 1.96 1r5oA1 GLU 632 HB3 0.13 -0.04 0.01 -0.04 1.99 2.05 1r5oA1 GLU 632 HG2 -0.08 -0.01 -0.60 -0.04 2.34 1.60 1r5oA1 GLU 632 HG3 -0.23 0.03 -0.13 -0.04 2.34 1.98 1r5oA1 ARG 633 H -0.04 0.12 0.04 -0.55 8.46 8.02 1r5oA1 ARG 633 HA 0.05 0.25 0.37 -0.75 4.34 4.26 1r5oA1 ARG 633 HB2 -0.03 -0.12 0.13 -0.04 1.90 1.84 1r5oA1 ARG 633 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 1r5oA1 ARG 633 HG2 -0.01 -0.04 -0.16 -0.04 1.67 1.42 1r5oA1 ARG 633 HG3 -0.06 -0.03 0.06 -0.04 1.67 1.60 1r5oA1 ARG 633 HD2 -0.00 0.35 0.14 -0.04 3.22 3.66 1r5oA1 ARG 633 HD3 -0.02 -0.07 0.09 -0.04 3.22 3.17 1r5oA1 PHE 634 H 0.19 0.49 0.30 -0.55 8.34 8.77 1r5oA1 PHE 634 HA -0.04 0.10 0.20 -0.75 4.62 4.12 1r5oA1 PHE 634 HB2 -0.06 0.23 0.18 -0.04 3.15 3.46 1r5oA1 PHE 634 HB3 -0.04 -0.06 0.08 -0.04 3.06 3.00 1r5oA1 PHE 634 HD2 -0.14 0.09 -0.21 -0.04 7.28 6.98 1r5oA1 PHE 634 HE2 -0.26 0.00 -0.10 -0.04 7.38 6.99 1r5oA1 PHE 634 HZ -0.14 0.12 -0.12 -0.04 7.32 7.14 1r5oA1 GLU 635 H 0.11 0.09 -0.30 -0.55 8.60 7.95 1r5oA1 GLU 635 HA -0.11 0.08 0.32 -0.75 4.29 3.83 1r5oA1 GLU 635 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 1r5oA1 GLU 635 HB3 -0.04 -0.05 -0.03 -0.04 1.99 1.83 1r5oA1 GLU 635 HG2 -0.13 0.04 -0.03 -0.04 2.34 2.18 1r5oA1 GLU 635 HG3 -0.08 0.01 0.04 -0.04 2.34 2.26 1r5oA1 ASP 636 H -0.09 0.17 -0.38 -0.55 8.40 7.54 1r5oA1 ASP 636 HA -0.31 0.13 0.80 -0.75 4.63 4.49 1r5oA1 ASP 636 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.71 1r5oA1 ASP 636 HB3 -0.34 0.01 -0.01 -0.04 2.70 2.33 1r5oA1 TYR 637 H -0.02 0.53 -0.16 -0.55 8.29 8.09 1r5oA1 TYR 637 HA -0.15 0.22 0.87 -0.75 4.56 4.74 1r5oA1 TYR 637 HB2 -0.09 -0.07 -0.01 -0.04 3.06 2.84 1r5oA1 TYR 637 HB3 -0.10 -0.06 0.03 -0.04 2.98 2.81 1r5oA1 TYR 637 HD2 -0.09 -0.03 -0.07 -0.04 7.15 6.92 1r5oA1 TYR 637 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.74 1r5oA1 GLN 638 H -0.33 0.27 -0.08 -0.55 8.47 7.78 1r5oA1 GLN 638 HA -0.95 -0.01 0.33 -0.75 4.36 2.97 1r5oA1 GLN 638 HB2 -0.31 -0.09 0.13 -0.04 2.15 1.84 1r5oA1 GLN 638 HB3 -0.79 0.00 -0.01 -0.04 2.02 1.18 1r5oA1 GLN 638 HG2 -1.26 0.20 -0.01 -0.04 2.40 1.29 1r5oA1 GLN 638 HG3 -0.48 0.01 0.03 -0.04 2.39 1.91 1r5oA1 GLN 638 HE21 -0.08 0.10 -0.61 -0.04 6.97 6.34 1r5oA1 GLN 638 HE22 -0.34 0.01 -0.12 -0.04 7.69 7.20 1r5oA1 TYR 639 H 0.10 0.12 -0.00 -0.55 8.29 7.96 1r5oA1 TYR 639 HA -0.02 0.06 0.47 -0.75 4.56 4.31 1r5oA1 TYR 639 HB2 -0.06 0.00 0.15 -0.04 3.06 3.11 1r5oA1 TYR 639 HB3 -0.04 0.01 0.02 -0.04 2.98 2.94 1r5oA1 TYR 639 HD2 -0.02 -0.02 0.06 -0.04 7.15 7.12 1r5oA1 TYR 639 HE2 -0.01 -0.03 0.03 -0.04 6.85 6.79 1r5oA1 MET 640 H 0.09 0.16 -0.17 -0.55 8.47 8.01 1r5oA1 MET 640 HA 0.01 -0.03 0.24 -0.75 4.52 3.98 1r5oA1 MET 640 HB2 0.02 0.16 -0.02 -0.04 2.15 2.28 1r5oA1 MET 640 HB3 -0.11 -0.13 0.02 -0.04 2.03 1.78 1r5oA1 MET 640 HG2 -0.04 0.01 0.00 -0.04 2.63 2.56 1r5oA1 MET 640 HG3 -0.23 -0.01 -0.06 -0.04 2.56 2.22 1r5oA1 MET 640 HE3 -0.54 -0.00 -0.12 -0.04 2.10 1.40 1r5oA1 GLY 641 H 0.10 0.71 -0.68 -0.55 8.43 8.02 1r5oA1 GLY 641 HA2 0.10 0.05 0.88 -0.51 4.01 4.54 1r5oA1 GLY 641 HA3 0.15 -0.07 0.41 -0.51 4.01 3.99 1r5oA1 ARG 642 H 0.08 0.65 0.20 -0.55 8.46 8.83 1r5oA1 ARG 642 HA -0.18 0.11 1.19 -0.75 4.34 4.71 1r5oA1 ARG 642 HB2 0.03 0.00 0.02 -0.04 1.90 1.91 1r5oA1 ARG 642 HB3 -0.19 0.08 0.36 -0.04 1.80 2.00 1r5oA1 ARG 642 HG2 -0.26 0.03 -0.07 -0.04 1.67 1.32 1r5oA1 ARG 642 HG3 -1.13 -0.04 0.06 -0.04 1.67 0.52 1r5oA1 ARG 642 HD2 -0.82 -0.04 -0.00 -0.04 3.22 2.32 1r5oA1 ARG 642 HD3 -0.38 -0.03 -0.02 -0.04 3.22 2.75 1r5oA1 PHE 643 H -0.41 0.48 0.34 -0.55 8.34 8.20 1r5oA1 PHE 643 HA 0.03 0.49 1.33 -0.75 4.62 5.71 1r5oA1 PHE 643 HB2 0.03 -0.11 -0.09 -0.04 3.15 2.95 1r5oA1 PHE 643 HB3 0.01 -0.06 -0.17 -0.04 3.06 2.81 1r5oA1 PHE 643 HD2 0.04 -0.02 -0.39 -0.04 7.28 6.87 1r5oA1 PHE 643 HE2 0.10 -0.04 -0.33 -0.04 7.38 7.07 1r5oA1 PHE 643 HZ 0.07 0.01 -0.40 -0.04 7.32 6.96 1r5oA1 THR 644 H 0.28 0.47 0.41 -0.55 8.28 8.89 1r5oA1 THR 644 HA 0.22 0.05 0.84 -0.75 4.39 4.75 1r5oA1 THR 644 HB 0.11 0.09 0.19 -0.04 4.32 4.67 1r5oA1 THR 644 HG23 0.08 0.02 -0.16 -0.04 1.22 1.12 1r5oA1 LEU 645 H 0.16 0.53 0.21 -0.55 8.37 8.73 1r5oA1 LEU 645 HA 0.09 0.63 1.01 -0.75 4.35 5.34 1r5oA1 LEU 645 HB2 0.12 -0.14 0.05 -0.04 1.64 1.63 1r5oA1 LEU 645 HB3 0.04 0.04 -0.09 -0.04 1.64 1.59 1r5oA1 LEU 645 HG 0.31 -0.10 -0.33 -0.04 1.64 1.48 1r5oA1 LEU 645 HD13 0.29 -0.01 -0.23 -0.04 0.93 0.95 1r5oA1 LEU 645 HD23 -0.06 0.05 -0.30 -0.04 0.89 0.55 1r5oA1 ARG 646 H 0.09 0.48 0.29 -0.55 8.46 8.77 1r5oA1 ARG 646 HA 0.07 0.12 0.82 -0.75 4.34 4.60 1r5oA1 ARG 646 HB2 0.18 0.04 -0.01 -0.04 1.90 2.08 1r5oA1 ARG 646 HB3 0.09 -0.06 -0.24 -0.04 1.80 1.55 1r5oA1 ARG 646 HG2 0.09 -0.05 -0.19 -0.04 1.67 1.48 1r5oA1 ARG 646 HG3 0.13 0.08 -0.17 -0.04 1.67 1.68 1r5oA1 ARG 646 HD2 0.06 0.05 -0.23 -0.04 3.22 3.06 1r5oA1 ARG 646 HD3 0.05 -0.14 -0.25 -0.04 3.22 2.83 1r5oA1 ASP 647 H 0.06 0.74 0.12 -0.55 8.40 8.76 1r5oA1 ASP 647 HA 0.04 0.11 0.98 -0.75 4.63 5.00 1r5oA1 ASP 647 HB2 0.09 -0.03 -0.14 -0.04 2.71 2.58 1r5oA1 ASP 647 HB3 0.09 0.08 0.15 -0.04 2.70 2.98 1r5oA1 GLN 648 H 0.04 0.20 0.12 -0.55 8.47 8.28 1r5oA1 GLN 648 HA 0.03 0.05 0.31 -0.75 4.36 3.99 1r5oA1 GLN 648 HB2 0.04 0.13 0.00 -0.04 2.15 2.28 1r5oA1 GLN 648 HB3 0.03 0.02 0.23 -0.04 2.02 2.26 1r5oA1 GLN 648 HG2 0.05 -0.01 -0.09 -0.04 2.40 2.31 1r5oA1 GLN 648 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 1r5oA1 GLN 648 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 1r5oA1 GLN 648 HE22 0.06 0.05 0.04 -0.04 7.69 7.79 1r5oA1 GLY 649 H 0.04 -0.02 -0.52 -0.55 8.43 7.38 1r5oA1 GLY 649 HA2 0.03 0.01 0.24 -0.51 4.01 3.78 1r5oA1 GLY 649 HA3 0.03 0.24 0.85 -0.51 4.01 4.61 1r5oA1 THR 650 H 0.04 0.46 -0.10 -0.55 8.28 8.13 1r5oA1 THR 650 HA 0.03 0.18 0.99 -0.75 4.39 4.84 1r5oA1 THR 650 HB 0.02 0.02 -0.10 -0.04 4.32 4.23 1r5oA1 THR 650 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 1r5oA1 THR 651 H 0.03 0.16 0.19 -0.55 8.28 8.11 1r5oA1 THR 651 HA 0.06 0.03 0.46 -0.75 4.39 4.18 1r5oA1 THR 651 HB 0.03 0.03 0.13 -0.04 4.32 4.47 1r5oA1 THR 651 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1r5oA1 VAL 652 H 0.07 0.31 0.46 -0.55 8.24 8.53 1r5oA1 VAL 652 HA 0.06 -0.02 1.02 -0.75 4.13 4.44 1r5oA1 VAL 652 HB 0.08 0.09 -0.04 -0.04 2.12 2.21 1r5oA1 VAL 652 HG13 0.16 -0.03 -0.05 -0.04 0.97 1.01 1r5oA1 VAL 652 HG23 0.09 0.01 -0.15 -0.04 0.95 0.86 1r5oA1 ALA 653 H 0.08 0.34 0.44 -0.55 8.40 8.72 1r5oA1 ALA 653 HA 0.06 0.24 0.72 -0.75 4.34 4.61 1r5oA1 ALA 653 HB3 0.14 -0.02 -0.10 -0.04 1.41 1.39 1r5oA1 VAL 654 H 0.04 0.58 0.41 -0.55 8.24 8.72 1r5oA1 VAL 654 HA 0.07 0.05 0.81 -0.75 4.13 4.30 1r5oA1 VAL 654 HB -0.02 0.14 0.17 -0.04 2.12 2.37 1r5oA1 VAL 654 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.79 1r5oA1 VAL 654 HG23 -0.19 0.00 -0.02 -0.04 0.95 0.70 1r5oA1 GLY 655 H -0.38 0.82 0.38 -0.55 8.43 8.71 1r5oA1 GLY 655 HA2 -0.29 0.19 1.02 -0.51 4.01 4.43 1r5oA1 GLY 655 HA3 -0.58 -0.02 0.32 -0.51 4.01 3.21 1r5oA1 LYS 656 H -0.27 0.40 0.33 -0.55 8.42 8.32 1r5oA1 LYS 656 HA -0.32 0.35 1.11 -0.75 4.32 4.71 1r5oA1 LYS 656 HB2 -0.40 0.04 0.12 -0.04 1.87 1.60 1r5oA1 LYS 656 HB3 -0.42 0.01 0.06 -0.04 1.79 1.40 1r5oA1 LYS 656 HG2 -0.18 -0.02 0.10 -0.04 1.46 1.31 1r5oA1 LYS 656 HG3 -0.12 -0.12 0.09 -0.04 1.46 1.27 1r5oA1 LYS 656 HD2 -0.41 -0.01 -0.05 -0.04 1.69 1.17 1r5oA1 LYS 656 HD3 -0.29 0.05 -0.24 -0.04 1.68 1.16 1r5oA1 LYS 656 HE2 -0.08 -0.07 0.04 -0.04 2.99 2.84 1r5oA1 LYS 656 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.83 1r5oA1 VAL 657 H 0.12 0.54 0.25 -0.55 8.24 8.60 1r5oA1 VAL 657 HA 0.35 0.05 0.76 -0.75 4.13 4.52 1r5oA1 VAL 657 HB 0.26 0.02 0.01 -0.04 2.12 2.36 1r5oA1 VAL 657 HG13 0.11 0.01 0.15 -0.04 0.97 1.21 1r5oA1 VAL 657 HG23 0.07 0.02 -0.34 -0.04 0.95 0.66 1r5oA1 VAL 658 H 0.16 0.18 0.02 -0.55 8.24 8.06 1r5oA1 VAL 658 HA 0.07 0.11 0.59 -0.75 4.13 4.15 1r5oA1 VAL 658 HB 0.05 0.01 0.01 -0.04 2.12 2.15 1r5oA1 VAL 658 HG13 0.06 0.00 -0.17 -0.04 0.97 0.83 1r5oA1 VAL 658 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1r5oA1 LYS 659 H 0.12 0.24 0.03 -0.55 8.42 8.26 1r5oA1 LYS 659 HA 0.03 0.14 0.66 -0.75 4.32 4.39 1r5oA1 LYS 659 HB2 0.03 0.07 -0.24 -0.04 1.87 1.69 1r5oA1 LYS 659 HB3 0.05 -0.10 -0.01 -0.04 1.79 1.69 1r5oA1 LYS 659 HG2 0.03 0.08 -0.15 -0.04 1.46 1.38 1r5oA1 LYS 659 HG3 0.02 0.04 0.08 -0.04 1.46 1.55 1r5oA1 LYS 659 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 1r5oA1 LYS 659 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 1r5oA1 LYS 659 HE2 0.02 0.03 -0.05 -0.04 2.99 2.96 1r5oA1 LYS 659 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1r5oA1 ILE 660 H 0.01 0.20 0.11 -0.55 8.25 8.02 1r5oA1 ILE 660 HA 0.11 0.11 0.71 -0.75 4.18 4.35 1r5oA1 ILE 660 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 1r5oA1 ILE 660 HG12 -0.06 -0.11 -0.18 -0.04 1.49 1.09 1r5oA1 ILE 660 HG13 -0.15 0.08 -0.12 -0.04 1.21 0.99 1r5oA1 ILE 660 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 1r5oA1 ILE 660 HD13 -0.07 0.02 -0.33 -0.04 0.88 0.46 1r5oA1 LEU 661 H 0.14 0.38 0.37 -0.55 8.37 8.72 1r5oA1 LEU 661 HA 0.05 0.15 0.77 -0.75 4.35 4.57 1r5oA1 LEU 661 HB2 0.08 0.19 -0.46 -0.04 1.64 1.41 1r5oA1 LEU 661 HB3 0.04 -0.06 -0.09 -0.04 1.64 1.48 1r5oA1 LEU 661 HG 0.06 -0.07 -0.26 -0.04 1.64 1.34 1r5oA1 LEU 661 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1r5oA1 LEU 661 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1r5oA1 ASP 662 H 0.03 0.12 0.06 -0.55 8.40 8.07 1r5oA1 ASP 662 HA 0.04 0.13 0.15 -0.75 4.63 4.20 1r5oA1 ASP 662 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 1r5oA1 ASP 662 HB3 0.02 0.04 0.07 -0.04 2.70 2.80